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 2g7u_1_B DATA FIRST_RESID 6 DATA SEQUENCE RDYIQSIERG FAVLLAFDAQ RPNPTLAELA TEAGLSRPAV RRILLTLQKL DATA SEQUENCE GYVAGSGGRW SLTPRVLSIG QHYSESHALI EAAXPRLLEV AEKTQESASL DATA SEQUENCE GVLDGADVVY AARVPVRRIX SINVSVGTRV PAYATSXGRA LLAWAPADVV DATA SEQUENCE ERVVAESTFQ KLGPETIGTA AELERELAKV REQGFALTSE ELEKGLISLA DATA SEQUENCE APVHDAGGTV VGVVACSTSS ARNTPAQFRE QAVPCVLAAA AALSADXGFA 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.334 176.300 0.057 0.000 0.893 6 R CA 0.000 56.133 56.100 0.055 0.000 0.921 6 R CB 0.000 30.333 30.300 0.054 0.000 0.687 7 D N -0.883 119.568 120.400 0.085 0.000 2.525 7 D HA 0.176 4.816 4.640 -0.000 0.000 0.231 7 D C -0.906 175.460 176.300 0.109 0.000 1.216 7 D CA 0.073 54.119 54.000 0.078 0.000 0.813 7 D CB 1.101 41.947 40.800 0.076 0.000 1.108 7 D HN 0.023 nan 8.370 nan 0.000 0.524 8 Y N 1.673 121.980 120.300 0.012 0.000 2.342 8 Y HA 0.413 4.963 4.550 -0.000 0.000 0.338 8 Y C -0.378 175.530 175.900 0.014 0.000 0.965 8 Y CA -0.671 57.437 58.100 0.014 0.000 1.159 8 Y CB 0.554 39.022 38.460 0.012 0.000 1.157 8 Y HN -0.226 nan 8.280 nan 0.000 0.486 9 I N 6.541 126.827 120.570 -0.474 0.000 2.276 9 I HA 0.141 4.311 4.170 -0.000 0.000 0.290 9 I C 1.112 176.975 176.117 -0.424 0.000 1.109 9 I CA 0.023 61.137 61.300 -0.310 0.000 1.229 9 I CB 1.258 39.135 38.000 -0.205 0.000 1.452 9 I HN 0.699 nan 8.210 nan 0.000 0.497 10 Q N 3.057 122.757 119.800 -0.165 0.000 2.226 10 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 10 Q C 2.190 178.173 176.000 -0.029 0.000 0.975 10 Q CA 1.968 57.774 55.803 0.004 0.000 0.866 10 Q CB 0.244 29.082 28.738 0.167 0.000 0.915 10 Q HN 0.849 nan 8.270 nan 0.000 0.440 11 S N -0.427 115.237 115.700 -0.060 0.000 2.419 11 S HA -0.156 4.314 4.470 -0.000 0.000 0.233 11 S C 1.805 176.348 174.600 -0.094 0.000 1.016 11 S CA 1.038 59.200 58.200 -0.063 0.000 0.974 11 S CB -0.439 62.722 63.200 -0.065 0.000 0.786 11 S HN 0.440 nan 8.310 nan 0.000 0.492 12 I N 1.876 122.376 120.570 -0.116 0.000 2.252 12 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 12 I C 2.972 179.092 176.117 0.005 0.000 1.102 12 I CA 1.720 62.952 61.300 -0.112 0.000 1.385 12 I CB -0.374 37.574 38.000 -0.086 0.000 1.064 12 I HN 0.436 nan 8.210 nan 0.000 0.414 13 E N 1.392 121.620 120.200 0.047 0.000 2.058 13 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 13 E C 2.365 179.036 176.600 0.118 0.000 0.997 13 E CA 1.334 57.830 56.400 0.161 0.000 0.801 13 E CB 0.061 29.872 29.700 0.185 0.000 0.746 13 E HN 0.417 nan 8.360 nan 0.000 0.450 14 R N -0.391 120.131 120.500 0.037 0.000 2.115 14 R HA -0.056 4.284 4.340 -0.000 0.000 0.230 14 R C 2.517 178.793 176.300 -0.041 0.000 1.111 14 R CA 0.873 56.976 56.100 0.006 0.000 0.976 14 R CB -0.422 29.869 30.300 -0.015 0.000 0.870 14 R HN 0.233 nan 8.270 nan 0.000 0.445 15 G N 0.845 109.572 108.800 -0.121 0.000 2.446 15 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 15 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 15 G C 1.200 175.954 174.900 -0.244 0.000 1.168 15 G CA 0.632 45.587 45.100 -0.241 0.000 0.771 15 G HN 0.198 nan 8.290 nan 0.000 0.551 16 F N 1.595 121.515 119.950 -0.049 0.000 2.186 16 F HA 0.048 4.574 4.527 -0.000 0.000 0.299 16 F C 3.100 178.893 175.800 -0.012 0.000 1.090 16 F CA 0.742 58.717 58.000 -0.041 0.000 1.307 16 F CB -0.101 38.874 39.000 -0.041 0.000 1.019 16 F HN 0.238 nan 8.300 nan 0.000 0.489 17 A N -0.104 122.810 122.820 0.157 0.000 1.940 17 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 17 A C 2.294 179.913 177.584 0.057 0.000 1.176 17 A CA 1.903 53.994 52.037 0.091 0.000 0.631 17 A CB -1.157 17.877 19.000 0.057 0.000 0.814 17 A HN 0.194 nan 8.150 nan 0.000 0.446 18 V N -0.008 119.924 119.914 0.031 0.000 2.307 18 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 18 V C 2.547 178.740 176.094 0.165 0.000 1.045 18 V CA 1.809 64.122 62.300 0.021 0.000 1.024 18 V CB -0.753 31.049 31.823 -0.034 0.000 0.651 18 V HN 0.573 nan 8.190 nan 0.000 0.449 19 L N -0.564 120.765 121.223 0.175 0.000 2.042 19 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 19 L C 2.290 179.339 176.870 0.298 0.000 1.076 19 L CA 1.613 56.603 54.840 0.251 0.000 0.749 19 L CB -0.491 41.627 42.059 0.099 0.000 0.893 19 L HN 0.309 nan 8.230 nan 0.000 0.432 20 L N -0.719 120.623 121.223 0.198 0.000 2.478 20 L HA -0.032 4.308 4.340 -0.000 0.000 0.223 20 L C 2.569 179.515 176.870 0.127 0.000 1.140 20 L CA 0.350 55.280 54.840 0.151 0.000 0.842 20 L CB -0.531 41.591 42.059 0.105 0.000 0.953 20 L HN 0.186 nan 8.230 nan 0.000 0.452 21 A N -0.242 122.638 122.820 0.101 0.000 2.119 21 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 21 A C 0.740 178.298 177.584 -0.043 0.000 1.153 21 A CA 0.284 52.312 52.037 -0.015 0.000 0.692 21 A CB -0.442 18.488 19.000 -0.117 0.000 0.799 21 A HN 0.190 nan 8.150 nan 0.000 0.458 22 F N 0.585 120.549 119.950 0.024 0.000 2.429 22 F HA 0.309 4.835 4.527 -0.000 0.000 0.348 22 F C 0.552 176.369 175.800 0.029 0.000 1.109 22 F CA -0.263 57.757 58.000 0.034 0.000 1.232 22 F CB 0.652 39.679 39.000 0.045 0.000 1.157 22 F HN 0.056 nan 8.300 nan 0.000 0.564 23 D N 2.046 122.571 120.400 0.209 0.000 2.256 23 D HA 0.351 4.991 4.640 -0.000 0.000 0.240 23 D C 0.634 177.015 176.300 0.135 0.000 1.062 23 D CA -0.300 53.776 54.000 0.128 0.000 0.832 23 D CB 1.928 42.772 40.800 0.073 0.000 1.135 23 D HN 0.586 nan 8.370 nan 0.000 0.484 24 A N 3.945 126.823 122.820 0.096 0.000 2.032 24 A HA -0.202 4.118 4.320 -0.000 0.000 0.221 24 A C 1.647 179.269 177.584 0.064 0.000 1.165 24 A CA 1.432 53.512 52.037 0.072 0.000 0.645 24 A CB -0.151 18.876 19.000 0.045 0.000 0.807 24 A HN 0.580 nan 8.150 nan 0.000 0.453 25 Q N -0.987 118.848 119.800 0.058 0.000 2.384 25 Q HA 0.109 4.449 4.340 -0.000 0.000 0.207 25 Q C 0.078 176.110 176.000 0.054 0.000 0.904 25 Q CA 0.348 56.179 55.803 0.046 0.000 0.933 25 Q CB 0.389 29.146 28.738 0.032 0.000 1.077 25 Q HN 0.640 nan 8.270 nan 0.000 0.522 26 R N 1.747 122.291 120.500 0.075 0.000 2.505 26 R HA 0.207 4.547 4.340 -0.000 0.000 0.284 26 R C -1.784 174.596 176.300 0.132 0.000 1.324 26 R CA -1.240 54.909 56.100 0.081 0.000 1.432 26 R CB 0.838 31.175 30.300 0.061 0.000 1.107 26 R HN -0.057 nan 8.270 nan 0.000 0.587 27 P HA -0.040 nan 4.420 nan 0.000 0.236 27 P C -0.150 177.271 177.300 0.201 0.000 1.177 27 P CA 0.864 64.054 63.100 0.150 0.000 0.773 27 P CB 0.375 32.127 31.700 0.088 0.000 0.878 28 N N -0.135 118.669 118.700 0.172 0.000 2.672 28 N HA 0.210 4.949 4.740 -0.000 0.000 0.295 28 N C -2.729 172.869 175.510 0.147 0.000 1.924 28 N CA -2.019 51.131 53.050 0.167 0.000 0.851 28 N CB 0.527 39.069 38.487 0.092 0.000 1.281 28 N HN 0.015 nan 8.380 nan 0.000 0.494 29 P HA 0.155 nan 4.420 nan 0.000 0.274 29 P C 0.075 177.452 177.300 0.128 0.000 1.246 29 P CA -0.080 63.067 63.100 0.079 0.000 0.795 29 P CB 0.695 32.370 31.700 -0.041 0.000 1.006 30 T N -1.174 113.435 114.554 0.092 0.000 2.788 30 T HA 0.110 4.460 4.350 -0.000 0.000 0.287 30 T C 1.395 176.186 174.700 0.152 0.000 1.007 30 T CA -0.639 61.547 62.100 0.142 0.000 1.005 30 T CB 0.203 69.119 68.868 0.081 0.000 1.012 30 T HN 0.261 nan 8.240 nan 0.000 0.530 31 L N 1.493 122.848 121.223 0.219 0.000 1.990 31 L HA -0.005 4.334 4.340 -0.000 0.000 0.213 31 L C 2.867 179.729 176.870 -0.013 0.000 1.072 31 L CA 2.509 57.395 54.840 0.077 0.000 0.755 31 L CB -1.325 40.805 42.059 0.117 0.000 0.889 31 L HN 0.939 nan 8.230 nan 0.000 0.432 32 A N -0.727 122.101 122.820 0.014 0.000 1.917 32 A HA -0.300 4.020 4.320 -0.000 0.000 0.219 32 A C 2.135 179.700 177.584 -0.032 0.000 1.182 32 A CA 2.185 54.216 52.037 -0.009 0.000 0.633 32 A CB -0.799 18.205 19.000 0.007 0.000 0.819 32 A HN 0.671 nan 8.150 nan 0.000 0.448 33 E N -0.363 119.818 120.200 -0.032 0.000 2.110 33 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 33 E C 1.956 178.491 176.600 -0.108 0.000 0.988 33 E CA 1.151 57.518 56.400 -0.055 0.000 0.804 33 E CB -0.287 29.387 29.700 -0.043 0.000 0.745 33 E HN 0.647 nan 8.360 nan 0.000 0.458 34 L N 0.459 121.586 121.223 -0.160 0.000 2.056 34 L HA -0.156 4.183 4.340 -0.000 0.000 0.207 34 L C 2.549 179.321 176.870 -0.165 0.000 1.078 34 L CA 1.011 55.704 54.840 -0.245 0.000 0.749 34 L CB -0.381 41.459 42.059 -0.364 0.000 0.901 34 L HN 0.148 nan 8.230 nan 0.000 0.433 35 A N -0.741 122.006 122.820 -0.122 0.000 1.898 35 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 35 A C 2.359 179.905 177.584 -0.064 0.000 1.181 35 A CA 2.131 54.115 52.037 -0.088 0.000 0.620 35 A CB -0.815 18.143 19.000 -0.070 0.000 0.819 35 A HN 0.346 nan 8.150 nan 0.000 0.442 36 T N -0.426 114.094 114.554 -0.057 0.000 2.708 36 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 36 T C 1.951 176.625 174.700 -0.043 0.000 1.037 36 T CA 1.785 63.860 62.100 -0.042 0.000 1.146 36 T CB -0.223 68.625 68.868 -0.033 0.000 0.865 36 T HN 0.610 nan 8.240 nan 0.000 0.435 37 E N 1.553 121.717 120.200 -0.059 0.000 2.058 37 E HA -0.041 4.308 4.350 -0.000 0.000 0.194 37 E C 2.099 178.672 176.600 -0.045 0.000 0.997 37 E CA 1.466 57.834 56.400 -0.054 0.000 0.801 37 E CB -0.535 29.119 29.700 -0.077 0.000 0.746 37 E HN 0.437 nan 8.360 nan 0.000 0.450 38 A N -0.514 122.272 122.820 -0.058 0.000 2.119 38 A HA 0.227 4.547 4.320 -0.000 0.000 0.217 38 A C 1.790 179.359 177.584 -0.025 0.000 1.153 38 A CA 1.082 53.095 52.037 -0.039 0.000 0.692 38 A CB -0.824 18.145 19.000 -0.052 0.000 0.799 38 A HN 0.549 nan 8.150 nan 0.000 0.458 39 G N -1.212 107.571 108.800 -0.028 0.000 2.221 39 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.265 39 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.265 39 G C -0.083 174.805 174.900 -0.019 0.000 1.041 39 G CA 0.640 45.729 45.100 -0.019 0.000 0.807 39 G HN 0.494 nan 8.290 nan 0.000 0.502 40 L N 0.378 121.583 121.223 -0.029 0.000 2.333 40 L HA 0.676 5.016 4.340 -0.000 0.000 0.269 40 L C 1.288 178.139 176.870 -0.033 0.000 1.010 40 L CA -0.610 54.213 54.840 -0.029 0.000 0.818 40 L CB 1.882 43.919 42.059 -0.037 0.000 1.306 40 L HN 0.387 nan 8.230 nan 0.000 0.430 41 S N 0.871 116.555 115.700 -0.027 0.000 2.566 41 S HA 0.018 4.488 4.470 -0.000 0.000 0.280 41 S C 1.072 175.651 174.600 -0.035 0.000 1.343 41 S CA -0.069 58.115 58.200 -0.025 0.000 1.036 41 S CB 0.810 63.999 63.200 -0.019 0.000 0.866 41 S HN 0.804 nan 8.310 nan 0.000 0.526 42 R N 1.763 122.246 120.500 -0.029 0.000 2.081 42 R HA -0.012 4.327 4.340 -0.000 0.000 0.235 42 R C -1.076 175.203 176.300 -0.035 0.000 1.131 42 R CA 1.399 57.480 56.100 -0.033 0.000 0.960 42 R CB -1.804 28.486 30.300 -0.016 0.000 0.856 42 R HN 0.530 nan 8.270 nan 0.000 0.436 43 P HA -0.077 nan 4.420 nan 0.000 0.216 43 P C 0.873 178.151 177.300 -0.036 0.000 1.150 43 P CA 2.025 65.111 63.100 -0.023 0.000 0.837 43 P CB -0.068 31.624 31.700 -0.013 0.000 0.786 44 A N -0.692 122.103 122.820 -0.041 0.000 1.873 44 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 44 A C 2.340 179.879 177.584 -0.075 0.000 1.186 44 A CA 1.671 53.679 52.037 -0.048 0.000 0.616 44 A CB -1.599 17.377 19.000 -0.039 0.000 0.823 44 A HN 0.021 nan 8.150 nan 0.000 0.442 45 V N 0.062 119.922 119.914 -0.091 0.000 2.358 45 V HA -0.231 3.888 4.120 -0.000 0.000 0.246 45 V C 2.645 178.622 176.094 -0.195 0.000 1.047 45 V CA 2.183 64.399 62.300 -0.141 0.000 1.035 45 V CB -0.791 30.945 31.823 -0.144 0.000 0.658 45 V HN 0.626 nan 8.190 nan 0.000 0.452 46 R N -0.041 120.370 120.500 -0.147 0.000 2.091 46 R HA -0.214 4.126 4.340 -0.000 0.000 0.238 46 R C 2.531 178.755 176.300 -0.126 0.000 1.136 46 R CA 2.050 58.066 56.100 -0.139 0.000 0.959 46 R CB -0.251 30.026 30.300 -0.038 0.000 0.856 46 R HN 0.401 nan 8.270 nan 0.000 0.437 47 R N 0.253 120.701 120.500 -0.087 0.000 2.075 47 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 47 R C 2.292 178.539 176.300 -0.090 0.000 1.126 47 R CA 1.475 57.536 56.100 -0.065 0.000 0.963 47 R CB -0.196 30.077 30.300 -0.045 0.000 0.858 47 R HN 0.251 nan 8.270 nan 0.000 0.435 48 I N 0.724 121.224 120.570 -0.118 0.000 2.226 48 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 48 I C 2.180 178.197 176.117 -0.165 0.000 1.100 48 I CA 1.168 62.391 61.300 -0.128 0.000 1.374 48 I CB -0.194 37.729 38.000 -0.128 0.000 1.057 48 I HN 0.218 nan 8.210 nan 0.000 0.413 49 L N 0.076 121.125 121.223 -0.289 0.000 2.017 49 L HA -0.234 4.105 4.340 -0.000 0.000 0.208 49 L C 2.532 179.235 176.870 -0.279 0.000 1.073 49 L CA 1.426 55.973 54.840 -0.489 0.000 0.745 49 L CB -0.456 40.893 42.059 -1.184 0.000 0.894 49 L HN 0.267 nan 8.230 nan 0.000 0.432 50 L N -0.995 120.137 121.223 -0.152 0.000 2.131 50 L HA -0.203 4.136 4.340 -0.000 0.000 0.210 50 L C 2.544 179.437 176.870 0.039 0.000 1.092 50 L CA 1.358 56.222 54.840 0.041 0.000 0.759 50 L CB -0.716 41.378 42.059 0.059 0.000 0.903 50 L HN 0.299 nan 8.230 nan 0.000 0.435 51 T N -0.003 114.546 114.554 -0.008 0.000 2.770 51 T HA -0.099 4.251 4.350 -0.000 0.000 0.263 51 T C 1.951 176.671 174.700 0.034 0.000 1.039 51 T CA 0.997 63.099 62.100 0.003 0.000 1.142 51 T CB -0.162 68.690 68.868 -0.027 0.000 0.868 51 T HN 0.189 nan 8.240 nan 0.000 0.435 52 L N 0.922 122.162 121.223 0.028 0.000 2.131 52 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 52 L C 2.858 179.814 176.870 0.144 0.000 1.092 52 L CA 1.222 56.127 54.840 0.108 0.000 0.759 52 L CB -0.514 41.584 42.059 0.064 0.000 0.903 52 L HN 0.336 nan 8.230 nan 0.000 0.435 53 Q N 0.567 120.451 119.800 0.140 0.000 2.079 53 Q HA -0.261 4.079 4.340 -0.000 0.000 0.200 53 Q C 2.198 178.249 176.000 0.085 0.000 0.974 53 Q CA 1.599 57.507 55.803 0.174 0.000 0.840 53 Q CB 0.134 29.056 28.738 0.307 0.000 0.898 53 Q HN 0.157 nan 8.270 nan 0.000 0.430 54 K N 0.303 120.744 120.400 0.069 0.000 2.057 54 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 54 K C 1.785 178.385 176.600 -0.001 0.000 1.049 54 K CA 1.164 57.471 56.287 0.033 0.000 0.931 54 K CB -0.134 32.386 32.500 0.032 0.000 0.714 54 K HN 0.271 nan 8.250 nan 0.000 0.440 55 L N -1.080 120.150 121.223 0.011 0.000 2.465 55 L HA 0.079 4.419 4.340 -0.000 0.000 0.224 55 L C 1.200 177.905 176.870 -0.274 0.000 1.145 55 L CA 0.646 55.461 54.840 -0.041 0.000 0.834 55 L CB -0.232 41.915 42.059 0.146 0.000 0.944 55 L HN 0.577 nan 8.230 nan 0.000 0.451 56 G N -1.351 107.333 108.800 -0.193 0.000 2.141 56 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.242 56 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.242 56 G C 0.439 175.139 174.900 -0.335 0.000 0.982 56 G CA 0.226 45.170 45.100 -0.261 0.000 0.662 56 G HN 0.384 nan 8.290 nan 0.000 0.527 57 Y N -0.247 120.050 120.300 -0.006 0.000 2.448 57 Y HA 0.394 4.944 4.550 -0.000 0.000 0.289 57 Y C 1.737 177.613 175.900 -0.040 0.000 1.114 57 Y CA 0.934 59.016 58.100 -0.030 0.000 1.235 57 Y CB 0.571 39.002 38.460 -0.048 0.000 1.045 57 Y HN 0.631 nan 8.280 nan 0.000 0.554 58 V N -2.538 117.465 119.914 0.148 0.000 3.040 58 V HA 0.970 5.090 4.120 -0.000 0.000 0.312 58 V C -0.879 175.344 176.094 0.214 0.000 1.115 58 V CA -1.424 60.976 62.300 0.168 0.000 0.998 58 V CB 1.536 33.523 31.823 0.274 0.000 1.042 58 V HN -0.094 nan 8.190 nan 0.000 0.433 59 A N 1.289 124.240 122.820 0.218 0.000 2.374 59 A HA 0.961 5.281 4.320 -0.000 0.000 0.305 59 A C -0.022 177.548 177.584 -0.024 0.000 1.053 59 A CA -0.134 51.967 52.037 0.107 0.000 0.726 59 A CB 1.462 20.471 19.000 0.015 0.000 1.229 59 A HN 2.011 nan 8.150 nan 0.000 0.431 60 G N 0.197 108.754 108.800 -0.405 0.000 2.416 60 G HA2 0.572 4.532 3.960 -0.000 0.000 0.324 60 G HA3 0.572 4.532 3.960 -0.000 0.000 0.324 60 G C -0.654 173.836 174.900 -0.684 0.000 1.194 60 G CA -0.226 44.115 45.100 -1.265 0.000 0.922 60 G HN 1.159 nan 8.290 nan 0.000 0.467 61 S N 0.378 115.723 115.700 -0.591 0.000 2.562 61 S HA 0.534 5.004 4.470 -0.000 0.000 0.274 61 S C 0.645 175.088 174.600 -0.261 0.000 1.160 61 S CA 0.690 58.696 58.200 -0.324 0.000 0.933 61 S CB 0.811 63.892 63.200 -0.198 0.000 1.100 61 S HN 2.367 nan 8.310 nan 0.000 0.468 62 G N 2.504 111.194 108.800 -0.184 0.000 2.225 62 G HA2 0.015 3.975 3.960 -0.000 0.000 0.267 62 G HA3 0.015 3.975 3.960 -0.000 0.000 0.267 62 G C 1.378 176.220 174.900 -0.096 0.000 1.024 62 G CA 1.073 46.105 45.100 -0.113 0.000 0.784 62 G HN 2.273 nan 8.290 nan 0.000 0.507 63 G N -1.972 106.749 108.800 -0.133 0.000 2.175 63 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 63 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 63 G C 0.388 175.273 174.900 -0.024 0.000 0.982 63 G CA 0.989 46.067 45.100 -0.037 0.000 0.641 63 G HN 1.010 nan 8.290 nan 0.000 0.527 64 R N -1.370 119.026 120.500 -0.175 0.000 2.828 64 R HA 0.705 5.045 4.340 -0.000 0.000 0.264 64 R C -1.052 175.034 176.300 -0.357 0.000 1.022 64 R CA -0.731 55.319 56.100 -0.084 0.000 1.021 64 R CB 1.130 31.422 30.300 -0.012 0.000 1.163 64 R HN 0.168 nan 8.270 nan 0.000 0.494 65 W N -0.534 120.839 121.300 0.122 0.000 2.936 65 W HA 0.480 5.139 4.660 -0.000 0.000 0.338 65 W C -0.656 176.049 176.519 0.310 0.000 1.121 65 W CA -0.332 57.137 57.345 0.206 0.000 1.209 65 W CB 2.343 31.966 29.460 0.271 0.000 1.420 65 W HN 0.325 nan 8.180 nan 0.000 0.516 66 S N 1.816 117.755 115.700 0.399 0.000 2.549 66 S HA 0.576 5.046 4.470 -0.000 0.000 0.280 66 S C -0.563 173.999 174.600 -0.063 0.000 1.109 66 S CA -0.843 57.470 58.200 0.188 0.000 0.905 66 S CB 1.143 64.397 63.200 0.089 0.000 1.081 66 S HN 0.322 nan 8.310 nan 0.000 0.477 67 L N 2.344 123.334 121.223 -0.389 0.000 2.473 67 L HA 0.314 4.653 4.340 -0.000 0.000 0.268 67 L C 1.120 177.920 176.870 -0.117 0.000 1.215 67 L CA -0.061 54.560 54.840 -0.365 0.000 0.823 67 L CB 0.391 42.180 42.059 -0.450 0.000 1.099 67 L HN 0.797 nan 8.230 nan 0.000 0.483 68 T N -2.439 112.082 114.554 -0.055 0.000 2.949 68 T HA 0.409 4.758 4.350 -0.000 0.000 0.287 68 T C -2.108 172.590 174.700 -0.003 0.000 1.034 68 T CA -1.838 60.249 62.100 -0.022 0.000 1.018 68 T CB 1.665 70.520 68.868 -0.023 0.000 1.135 68 T HN 0.301 nan 8.240 nan 0.000 0.532 69 P HA 0.074 nan 4.420 nan 0.000 0.225 69 P C 1.344 178.670 177.300 0.043 0.000 1.148 69 P CA 0.508 63.618 63.100 0.018 0.000 0.779 69 P CB 0.040 31.746 31.700 0.010 0.000 0.780 70 R N -0.294 120.221 120.500 0.026 0.000 2.293 70 R HA -0.057 4.283 4.340 -0.000 0.000 0.219 70 R C 1.813 178.259 176.300 0.243 0.000 1.091 70 R CA 0.437 56.558 56.100 0.034 0.000 1.004 70 R CB -0.637 29.550 30.300 -0.187 0.000 0.865 70 R HN 0.063 nan 8.270 nan 0.000 0.469 71 V N 0.417 120.470 119.914 0.231 0.000 2.871 71 V HA -0.095 4.025 4.120 -0.000 0.000 0.256 71 V C 1.624 177.802 176.094 0.140 0.000 1.082 71 V CA 1.255 63.691 62.300 0.227 0.000 1.105 71 V CB 0.032 31.911 31.823 0.094 0.000 0.713 71 V HN 0.331 nan 8.190 nan 0.000 0.473 72 L N 0.151 121.444 121.223 0.116 0.000 2.492 72 L HA 0.009 4.349 4.340 -0.000 0.000 0.223 72 L C 2.593 179.544 176.870 0.135 0.000 1.132 72 L CA 1.145 56.045 54.840 0.100 0.000 0.850 72 L CB -0.527 41.576 42.059 0.073 0.000 0.966 72 L HN 0.488 nan 8.230 nan 0.000 0.454 73 S N 0.611 116.413 115.700 0.171 0.000 2.371 73 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 73 S C 2.033 176.799 174.600 0.276 0.000 1.029 73 S CA 0.781 59.109 58.200 0.214 0.000 0.978 73 S CB -0.341 62.980 63.200 0.202 0.000 0.833 73 S HN 0.455 nan 8.310 nan 0.000 0.466 74 I N 1.943 122.634 120.570 0.202 0.000 2.226 74 I HA -0.054 4.116 4.170 -0.000 0.000 0.245 74 I C 2.392 178.620 176.117 0.185 0.000 1.100 74 I CA 1.827 63.204 61.300 0.127 0.000 1.374 74 I CB -1.240 36.794 38.000 0.056 0.000 1.057 74 I HN 0.471 nan 8.210 nan 0.000 0.413 75 G N 0.185 109.081 108.800 0.160 0.000 2.442 75 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 75 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 75 G C 1.507 176.540 174.900 0.222 0.000 1.141 75 G CA 0.700 45.896 45.100 0.161 0.000 0.763 75 G HN 0.553 nan 8.290 nan 0.000 0.554 76 Q N -0.639 119.289 119.800 0.213 0.000 2.226 76 Q HA -0.072 4.268 4.340 -0.000 0.000 0.204 76 Q C 2.225 178.321 176.000 0.160 0.000 0.975 76 Q CA 0.826 56.733 55.803 0.173 0.000 0.866 76 Q CB -0.179 28.639 28.738 0.134 0.000 0.915 76 Q HN 0.660 nan 8.270 nan 0.000 0.440 77 H N -1.127 118.014 119.070 0.119 0.000 2.387 77 H HA -0.171 4.384 4.556 -0.000 0.000 0.299 77 H C 1.795 177.205 175.328 0.138 0.000 1.090 77 H CA 1.460 57.573 56.048 0.109 0.000 1.332 77 H CB -0.049 29.778 29.762 0.108 0.000 1.386 77 H HN 0.346 nan 8.280 nan 0.000 0.516 78 Y N 2.129 122.555 120.300 0.211 0.000 2.081 78 Y HA -0.289 4.260 4.550 -0.000 0.000 0.280 78 Y C 2.654 178.697 175.900 0.238 0.000 1.163 78 Y CA 1.834 60.053 58.100 0.198 0.000 1.135 78 Y CB -0.352 38.148 38.460 0.065 0.000 0.970 78 Y HN 0.003 nan 8.280 nan 0.000 0.498 79 S N 0.159 115.902 115.700 0.072 0.000 2.368 79 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 79 S C 1.782 176.351 174.600 -0.050 0.000 1.030 79 S CA 1.573 59.768 58.200 -0.008 0.000 0.999 79 S CB -0.385 62.872 63.200 0.095 0.000 0.844 79 S HN 0.571 nan 8.310 nan 0.000 0.459 80 E N 1.117 121.292 120.200 -0.041 0.000 2.153 80 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 80 E C 1.968 178.504 176.600 -0.106 0.000 0.988 80 E CA 1.325 57.675 56.400 -0.083 0.000 0.811 80 E CB -0.055 29.558 29.700 -0.145 0.000 0.746 80 E HN 0.617 nan 8.360 nan 0.000 0.466 81 S N -0.687 114.941 115.700 -0.119 0.000 2.605 81 S HA 0.037 4.506 4.470 -0.000 0.000 0.217 81 S C -0.086 174.224 174.600 -0.483 0.000 0.958 81 S CA -0.253 57.812 58.200 -0.226 0.000 0.919 81 S CB 0.012 63.105 63.200 -0.179 0.000 0.780 81 S HN 0.145 nan 8.310 nan 0.000 0.507 82 H N 0.500 119.400 119.070 -0.282 0.000 2.991 82 H HA 0.656 5.212 4.556 -0.000 0.000 0.304 82 H C 0.782 176.005 175.328 -0.174 0.000 1.040 82 H CA -0.026 55.853 56.048 -0.283 0.000 1.410 82 H CB 1.303 30.742 29.762 -0.537 0.000 1.529 82 H HN 0.223 nan 8.280 nan 0.000 0.509 83 A N 2.922 125.714 122.820 -0.047 0.000 2.121 83 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 83 A C 2.049 179.632 177.584 -0.003 0.000 1.154 83 A CA 0.833 52.852 52.037 -0.029 0.000 0.679 83 A CB -0.243 18.736 19.000 -0.035 0.000 0.795 83 A HN 0.629 nan 8.150 nan 0.000 0.458 84 L N -0.281 120.951 121.223 0.014 0.000 2.127 84 L HA -0.162 4.178 4.340 -0.000 0.000 0.211 84 L C 1.932 178.816 176.870 0.025 0.000 1.089 84 L CA 1.612 56.465 54.840 0.022 0.000 0.757 84 L CB -0.359 41.719 42.059 0.032 0.000 0.899 84 L HN 0.308 nan 8.230 nan 0.000 0.434 85 I N -0.107 120.480 120.570 0.028 0.000 2.113 85 I HA -0.269 3.901 4.170 -0.000 0.000 0.238 85 I C 2.572 178.707 176.117 0.030 0.000 1.070 85 I CA 1.560 62.884 61.300 0.041 0.000 1.332 85 I CB -1.587 36.447 38.000 0.056 0.000 1.044 85 I HN 0.471 nan 8.210 nan 0.000 0.402 86 E N 0.826 121.036 120.200 0.017 0.000 2.077 86 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 86 E C 2.274 178.882 176.600 0.013 0.000 0.989 86 E CA 1.379 57.787 56.400 0.013 0.000 0.800 86 E CB 0.054 29.755 29.700 0.002 0.000 0.746 86 E HN 0.432 nan 8.360 nan 0.000 0.452 87 A N 1.464 124.291 122.820 0.011 0.000 1.933 87 A HA 0.011 4.331 4.320 -0.000 0.000 0.218 87 A C 1.531 179.124 177.584 0.016 0.000 1.175 87 A CA 1.158 53.202 52.037 0.012 0.000 0.628 87 A CB -0.702 18.305 19.000 0.012 0.000 0.814 87 A HN 0.395 nan 8.150 nan 0.000 0.444 91 R N 0.746 121.254 120.500 0.014 0.000 2.075 91 R HA 0.195 4.535 4.340 -0.000 0.000 0.232 91 R C 2.259 178.567 176.300 0.014 0.000 1.126 91 R CA 1.017 57.124 56.100 0.012 0.000 0.963 91 R CB -1.156 29.151 30.300 0.012 0.000 0.858 91 R HN 0.355 nan 8.270 nan 0.000 0.435 92 L N 0.523 121.758 121.223 0.020 0.000 2.083 92 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 92 L C 2.336 179.221 176.870 0.024 0.000 1.083 92 L CA 0.601 55.457 54.840 0.026 0.000 0.752 92 L CB -0.559 41.522 42.059 0.035 0.000 0.899 92 L HN 0.089 nan 8.230 nan 0.000 0.433 93 L N 0.203 121.438 121.223 0.020 0.000 2.046 93 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 93 L C 2.356 179.235 176.870 0.014 0.000 1.077 93 L CA 1.771 56.622 54.840 0.018 0.000 0.747 93 L CB -0.453 41.615 42.059 0.015 0.000 0.896 93 L HN 0.207 nan 8.230 nan 0.000 0.432 94 E N -1.112 119.094 120.200 0.011 0.000 2.077 94 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 94 E C 2.154 178.757 176.600 0.005 0.000 0.989 94 E CA 1.608 58.012 56.400 0.006 0.000 0.800 94 E CB -0.227 29.475 29.700 0.002 0.000 0.746 94 E HN 0.405 nan 8.360 nan 0.000 0.452 95 V N 1.395 121.312 119.914 0.006 0.000 2.295 95 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 95 V C 2.330 178.436 176.094 0.021 0.000 1.049 95 V CA 1.942 64.246 62.300 0.006 0.000 1.024 95 V CB -0.818 31.011 31.823 0.009 0.000 0.648 95 V HN 0.345 nan 8.190 nan 0.000 0.447 96 A N -0.392 122.445 122.820 0.028 0.000 1.902 96 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 96 A C 2.177 179.777 177.584 0.027 0.000 1.181 96 A CA 1.978 54.035 52.037 0.034 0.000 0.623 96 A CB -0.510 18.508 19.000 0.031 0.000 0.818 96 A HN 0.633 nan 8.150 nan 0.000 0.443 97 E N -0.519 119.692 120.200 0.019 0.000 2.077 97 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 97 E C 2.139 178.747 176.600 0.014 0.000 0.989 97 E CA 1.216 57.625 56.400 0.015 0.000 0.800 97 E CB -0.109 29.597 29.700 0.010 0.000 0.746 97 E HN 0.476 nan 8.360 nan 0.000 0.452 98 K N 0.091 120.497 120.400 0.010 0.000 2.057 98 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 98 K C 2.297 178.905 176.600 0.013 0.000 1.050 98 K CA 1.721 58.011 56.287 0.004 0.000 0.935 98 K CB 0.000 32.495 32.500 -0.009 0.000 0.715 98 K HN 0.241 nan 8.250 nan 0.000 0.439 99 T N -2.007 112.563 114.554 0.027 0.000 3.057 99 T HA 0.008 4.358 4.350 -0.000 0.000 0.254 99 T C 0.511 175.254 174.700 0.071 0.000 1.094 99 T CA -0.069 62.066 62.100 0.058 0.000 1.088 99 T CB 0.251 69.174 68.868 0.091 0.000 0.934 99 T HN 0.085 nan 8.240 nan 0.000 0.497 100 Q N 0.885 120.715 119.800 0.050 0.000 2.461 100 Q HA -0.126 4.214 4.340 -0.000 0.000 0.273 100 Q C -0.773 175.259 176.000 0.053 0.000 1.163 100 Q CA 1.033 56.861 55.803 0.043 0.000 0.929 100 Q CB -1.550 27.207 28.738 0.033 0.000 1.334 100 Q HN 0.706 nan 8.270 nan 0.000 0.499 101 E N -0.521 119.725 120.200 0.076 0.000 2.256 101 E HA 0.438 4.788 4.350 -0.000 0.000 0.267 101 E C -0.329 176.314 176.600 0.072 0.000 0.892 101 E CA -0.630 55.818 56.400 0.080 0.000 0.775 101 E CB 1.394 31.185 29.700 0.152 0.000 1.207 101 E HN 0.004 nan 8.360 nan 0.000 0.420 102 S N 0.905 116.636 115.700 0.052 0.000 2.549 102 S HA 0.330 4.800 4.470 -0.000 0.000 0.286 102 S C -0.011 174.637 174.600 0.080 0.000 1.314 102 S CA -0.375 57.855 58.200 0.050 0.000 1.062 102 S CB 0.548 63.764 63.200 0.025 0.000 0.865 102 S HN 0.535 nan 8.310 nan 0.000 0.498 103 A N 3.067 125.932 122.820 0.075 0.000 2.330 103 A HA 0.754 5.074 4.320 -0.000 0.000 0.327 103 A C -0.068 177.574 177.584 0.098 0.000 1.155 103 A CA -0.635 51.452 52.037 0.083 0.000 0.803 103 A CB 0.978 20.013 19.000 0.058 0.000 1.208 103 A HN 0.670 nan 8.150 nan 0.000 0.477 104 S N 0.387 116.158 115.700 0.118 0.000 2.599 104 S HA 0.629 5.099 4.470 -0.000 0.000 0.287 104 S C -1.140 173.506 174.600 0.077 0.000 1.105 104 S CA -0.513 57.777 58.200 0.149 0.000 0.899 104 S CB 1.561 64.951 63.200 0.316 0.000 1.100 104 S HN 0.821 nan 8.310 nan 0.000 0.482 105 L N 2.294 123.557 121.223 0.068 0.000 2.282 105 L HA 0.769 5.109 4.340 -0.000 0.000 0.288 105 L C 0.194 177.044 176.870 -0.034 0.000 1.033 105 L CA 0.211 55.061 54.840 0.017 0.000 0.807 105 L CB 0.557 42.636 42.059 0.033 0.000 1.209 105 L HN 0.777 nan 8.230 nan 0.000 0.423 106 G N 4.466 113.207 108.800 -0.099 0.000 2.388 106 G HA2 0.622 4.581 3.960 -0.000 0.000 0.330 106 G HA3 0.622 4.581 3.960 -0.000 0.000 0.330 106 G C -1.279 173.551 174.900 -0.116 0.000 1.142 106 G CA -0.328 44.660 45.100 -0.186 0.000 0.908 106 G HN 0.830 nan 8.290 nan 0.000 0.473 107 V N 0.315 120.156 119.914 -0.121 0.000 2.876 107 V HA 0.723 4.843 4.120 -0.000 0.000 0.312 107 V C -0.464 175.566 176.094 -0.107 0.000 1.085 107 V CA -1.391 60.857 62.300 -0.086 0.000 0.945 107 V CB 1.652 33.446 31.823 -0.049 0.000 1.017 107 V HN 0.652 nan 8.190 nan 0.000 0.428 108 L N 2.782 123.959 121.223 -0.078 0.000 2.367 108 L HA 0.653 4.993 4.340 -0.000 0.000 0.275 108 L C -0.342 176.480 176.870 -0.080 0.000 1.129 108 L CA 0.941 55.737 54.840 -0.073 0.000 0.839 108 L CB 0.669 42.702 42.059 -0.044 0.000 1.133 108 L HN 1.009 nan 8.230 nan 0.000 0.453 109 D N 3.965 124.314 120.400 -0.086 0.000 2.364 109 D HA 0.507 5.147 4.640 -0.000 0.000 0.251 109 D C 0.464 176.725 176.300 -0.066 0.000 1.282 109 D CA 0.759 54.707 54.000 -0.088 0.000 0.927 109 D CB 0.529 41.254 40.800 -0.125 0.000 1.267 109 D HN 0.825 nan 8.370 nan 0.000 0.531 110 G N 2.725 111.497 108.800 -0.047 0.000 2.596 110 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.304 110 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.304 110 G C 1.189 176.069 174.900 -0.035 0.000 1.189 110 G CA 0.646 45.725 45.100 -0.035 0.000 0.986 110 G HN 1.060 nan 8.290 nan 0.000 0.548 111 A N -0.232 122.568 122.820 -0.033 0.000 2.169 111 A HA 0.390 4.709 4.320 -0.000 0.000 0.212 111 A C 0.857 178.421 177.584 -0.034 0.000 1.153 111 A CA 1.677 53.697 52.037 -0.029 0.000 0.756 111 A CB -0.072 18.913 19.000 -0.024 0.000 0.813 111 A HN 0.574 nan 8.150 nan 0.000 0.471 112 D N -0.688 119.684 120.400 -0.046 0.000 2.268 112 D HA 0.475 5.114 4.640 -0.000 0.000 0.249 112 D C -0.552 175.698 176.300 -0.083 0.000 1.008 112 D CA -0.176 53.788 54.000 -0.059 0.000 0.939 112 D CB 1.938 42.707 40.800 -0.051 0.000 1.170 112 D HN -0.071 nan 8.370 nan 0.000 0.468 113 V N 1.103 120.953 119.914 -0.107 0.000 2.539 113 V HA 0.355 4.475 4.120 -0.000 0.000 0.292 113 V C 0.260 176.268 176.094 -0.144 0.000 1.045 113 V CA -0.699 61.513 62.300 -0.147 0.000 0.945 113 V CB 1.832 33.531 31.823 -0.208 0.000 0.993 113 V HN 0.237 nan 8.190 nan 0.000 0.464 114 V N 3.801 123.621 119.914 -0.156 0.000 2.555 114 V HA 0.383 4.503 4.120 -0.000 0.000 0.302 114 V C -0.915 175.105 176.094 -0.123 0.000 1.038 114 V CA -0.856 61.383 62.300 -0.101 0.000 0.887 114 V CB 1.631 33.373 31.823 -0.135 0.000 0.991 114 V HN 0.715 nan 8.190 nan 0.000 0.434 115 Y N 2.754 123.019 120.300 -0.057 0.000 2.531 115 Y HA 0.362 4.912 4.550 -0.000 0.000 0.347 115 Y C 1.127 177.010 175.900 -0.029 0.000 1.024 115 Y CA 0.288 58.368 58.100 -0.032 0.000 1.306 115 Y CB 1.002 39.449 38.460 -0.022 0.000 1.149 115 Y HN 0.749 nan 8.280 nan 0.000 0.527 116 A N 2.999 125.874 122.820 0.092 0.000 2.095 116 A HA 0.630 4.949 4.320 -0.000 0.000 0.212 116 A C 0.835 178.492 177.584 0.123 0.000 1.162 116 A CA 0.775 52.870 52.037 0.096 0.000 0.753 116 A CB 0.150 19.220 19.000 0.115 0.000 0.840 116 A HN 0.664 nan 8.150 nan 0.000 0.468 117 A N -0.390 122.503 122.820 0.120 0.000 2.589 117 A HA 0.732 5.052 4.320 -0.000 0.000 0.296 117 A C -1.088 176.563 177.584 0.111 0.000 1.062 117 A CA -0.742 51.356 52.037 0.100 0.000 0.686 117 A CB 1.162 20.209 19.000 0.079 0.000 1.282 117 A HN 0.158 nan 8.150 nan 0.000 0.404 118 R N 0.727 121.276 120.500 0.082 0.000 2.548 118 R HA 0.538 4.878 4.340 -0.000 0.000 0.280 118 R C -1.891 174.437 176.300 0.045 0.000 1.061 118 R CA -0.650 55.494 56.100 0.072 0.000 0.915 118 R CB 2.167 32.493 30.300 0.044 0.000 1.210 118 R HN 0.470 nan 8.270 nan 0.000 0.442 119 V N 4.671 124.611 119.914 0.044 0.000 2.304 119 V HA 0.312 4.432 4.120 -0.000 0.000 0.278 119 V C -1.953 174.156 176.094 0.025 0.000 1.018 119 V CA -1.611 60.708 62.300 0.030 0.000 0.814 119 V CB 1.595 33.436 31.823 0.031 0.000 1.021 119 V HN 0.584 nan 8.190 nan 0.000 0.440 120 P HA 0.417 nan 4.420 nan 0.000 0.279 120 P C -0.680 176.625 177.300 0.008 0.000 1.252 120 P CA -0.268 62.835 63.100 0.004 0.000 0.811 120 P CB 2.041 33.735 31.700 -0.009 0.000 1.035 121 V N -0.394 119.524 119.914 0.007 0.000 2.581 121 V HA 0.535 4.655 4.120 -0.000 0.000 0.303 121 V C 0.302 176.396 176.094 0.000 0.000 1.041 121 V CA -1.131 61.173 62.300 0.007 0.000 0.907 121 V CB 1.704 33.535 31.823 0.014 0.000 0.994 121 V HN 0.373 nan 8.190 nan 0.000 0.442 122 R N 3.396 123.896 120.500 0.000 0.000 2.248 122 R HA 0.443 4.783 4.340 -0.000 0.000 0.337 122 R C -0.316 175.982 176.300 -0.004 0.000 1.085 122 R CA -0.017 56.081 56.100 -0.003 0.000 0.934 122 R CB 0.319 30.618 30.300 -0.002 0.000 1.034 122 R HN 0.797 nan 8.270 nan 0.000 0.465 123 R N 2.721 123.216 120.500 -0.008 0.000 2.912 123 R HA 0.485 4.825 4.340 -0.000 0.000 0.262 123 R C 0.315 176.607 176.300 -0.012 0.000 1.057 123 R CA -0.965 55.129 56.100 -0.009 0.000 0.981 123 R CB 1.667 31.960 30.300 -0.012 0.000 1.201 123 R HN 0.383 nan 8.270 nan 0.000 0.484 127 I N 4.912 125.454 120.570 -0.046 0.000 2.282 127 I HA 0.326 4.496 4.170 -0.000 0.000 0.290 127 I C -0.026 176.046 176.117 -0.076 0.000 1.090 127 I CA -0.561 60.707 61.300 -0.054 0.000 1.231 127 I CB 0.009 37.980 38.000 -0.049 0.000 1.434 127 I HN 0.462 nan 8.210 nan 0.000 0.487 128 N N 7.052 125.703 118.700 -0.082 0.000 2.462 128 N HA 0.424 5.164 4.740 -0.000 0.000 0.242 128 N C -0.343 175.073 175.510 -0.158 0.000 1.010 128 N CA -0.091 52.899 53.050 -0.099 0.000 0.939 128 N CB 2.462 40.908 38.487 -0.068 0.000 1.127 128 N HN 0.451 nan 8.380 nan 0.000 0.509 129 V N -0.692 119.081 119.914 -0.235 0.000 2.932 129 V HA 0.697 4.817 4.120 -0.000 0.000 0.307 129 V C 0.068 175.987 176.094 -0.291 0.000 1.147 129 V CA -0.986 61.100 62.300 -0.357 0.000 0.951 129 V CB 1.589 32.928 31.823 -0.805 0.000 1.031 129 V HN 0.533 nan 8.190 nan 0.000 0.426 130 S N 2.410 117.987 115.700 -0.205 0.000 2.745 130 S HA 0.791 5.261 4.470 -0.000 0.000 0.292 130 S C -0.027 174.522 174.600 -0.085 0.000 1.133 130 S CA -0.781 57.349 58.200 -0.117 0.000 0.998 130 S CB 1.671 64.835 63.200 -0.059 0.000 1.087 130 S HN 1.311 nan 8.310 nan 0.000 0.551 131 V N 1.652 121.557 119.914 -0.015 0.000 2.599 131 V HA 0.460 4.580 4.120 -0.000 0.000 0.300 131 V C 1.602 177.716 176.094 0.032 0.000 1.034 131 V CA 1.606 63.931 62.300 0.041 0.000 1.115 131 V CB -0.153 31.701 31.823 0.052 0.000 0.934 131 V HN 1.530 nan 8.190 nan 0.000 0.485 132 G N 3.681 112.510 108.800 0.050 0.000 2.194 132 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.236 132 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.236 132 G C 0.350 175.270 174.900 0.033 0.000 0.987 132 G CA 0.067 45.176 45.100 0.015 0.000 0.635 132 G HN 0.754 nan 8.290 nan 0.000 0.520 133 T N 2.005 116.599 114.554 0.067 0.000 2.940 133 T HA 0.474 4.824 4.350 -0.000 0.000 0.309 133 T C 0.628 175.434 174.700 0.177 0.000 1.056 133 T CA 0.335 62.484 62.100 0.082 0.000 1.137 133 T CB 0.666 69.514 68.868 -0.033 0.000 0.976 133 T HN 0.495 nan 8.240 nan 0.000 0.547 134 R N 1.325 121.884 120.500 0.098 0.000 2.562 134 R HA 0.703 5.042 4.340 -0.000 0.000 0.298 134 R C -0.823 175.514 176.300 0.061 0.000 0.961 134 R CA -0.962 55.173 56.100 0.058 0.000 0.881 134 R CB 1.712 32.015 30.300 0.006 0.000 1.159 134 R HN 0.517 nan 8.270 nan 0.000 0.450 135 V N -0.612 119.318 119.914 0.026 0.000 2.841 135 V HA 0.613 4.733 4.120 -0.000 0.000 0.310 135 V C -2.682 173.365 176.094 -0.079 0.000 1.090 135 V CA -3.021 59.274 62.300 -0.009 0.000 0.930 135 V CB 2.058 33.898 31.823 0.027 0.000 1.014 135 V HN 0.596 nan 8.190 nan 0.000 0.425 136 P HA 0.262 nan 4.420 nan 0.000 0.271 136 P C 0.648 177.806 177.300 -0.236 0.000 1.216 136 P CA 0.322 63.334 63.100 -0.147 0.000 0.776 136 P CB 1.472 33.074 31.700 -0.164 0.000 0.881 137 A N 3.605 126.341 122.820 -0.139 0.000 1.969 137 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 137 A C 1.969 179.460 177.584 -0.155 0.000 1.169 137 A CA 1.449 53.409 52.037 -0.129 0.000 0.635 137 A CB -1.712 17.247 19.000 -0.069 0.000 0.810 137 A HN 0.708 nan 8.150 nan 0.000 0.445 138 Y N -1.793 118.388 120.300 -0.199 0.000 2.293 138 Y HA 0.224 4.773 4.550 -0.000 0.000 0.291 138 Y C 1.977 177.800 175.900 -0.127 0.000 1.137 138 Y CA 0.826 58.785 58.100 -0.235 0.000 1.202 138 Y CB -0.575 37.540 38.460 -0.575 0.000 0.990 138 Y HN 0.162 nan 8.280 nan 0.000 0.537 139 A N 0.507 122.733 122.820 -0.990 0.000 2.308 139 A HA 0.270 4.590 4.320 -0.000 0.000 0.217 139 A C 0.850 178.243 177.584 -0.318 0.000 1.216 139 A CA 0.437 52.049 52.037 -0.708 0.000 0.864 139 A CB -0.740 17.629 19.000 -1.051 0.000 0.902 139 A HN 0.473 nan 8.150 nan 0.000 0.499 140 T N -2.918 111.484 114.554 -0.254 0.000 2.912 140 T HA 0.606 4.956 4.350 -0.000 0.000 0.288 140 T C 0.231 174.885 174.700 -0.077 0.000 1.030 140 T CA -0.365 61.653 62.100 -0.138 0.000 1.020 140 T CB 1.440 70.222 68.868 -0.142 0.000 1.056 140 T HN -0.007 nan 8.240 nan 0.000 0.480 144 R N 0.945 121.419 120.500 -0.044 0.000 2.092 144 R HA 0.215 4.555 4.340 -0.000 0.000 0.231 144 R C 2.811 179.085 176.300 -0.042 0.000 1.119 144 R CA 1.455 57.525 56.100 -0.050 0.000 0.970 144 R CB -0.167 30.103 30.300 -0.050 0.000 0.864 144 R HN 0.346 nan 8.270 nan 0.000 0.440 145 A N 0.644 123.481 122.820 0.030 0.000 2.066 145 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 145 A C 1.989 179.696 177.584 0.205 0.000 1.157 145 A CA 0.821 52.956 52.037 0.163 0.000 0.670 145 A CB -0.189 18.922 19.000 0.185 0.000 0.804 145 A HN 0.166 nan 8.150 nan 0.000 0.453 146 L N -1.157 120.113 121.223 0.077 0.000 2.270 146 L HA 0.070 4.410 4.340 -0.000 0.000 0.210 146 L C 1.977 178.887 176.870 0.067 0.000 1.104 146 L CA 0.557 55.433 54.840 0.059 0.000 0.804 146 L CB -0.080 41.976 42.059 -0.006 0.000 0.937 146 L HN 0.335 nan 8.230 nan 0.000 0.450 147 L N -1.422 119.813 121.223 0.021 0.000 2.556 147 L HA 0.167 4.506 4.340 -0.000 0.000 0.226 147 L C 2.613 179.443 176.870 -0.065 0.000 1.089 147 L CA 0.247 55.083 54.840 -0.007 0.000 0.864 147 L CB -0.312 41.731 42.059 -0.025 0.000 1.067 147 L HN 0.110 nan 8.230 nan 0.000 0.477 148 A N 0.357 123.068 122.820 -0.182 0.000 1.917 148 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 148 A C 1.710 178.972 177.584 -0.537 0.000 1.182 148 A CA 1.433 53.142 52.037 -0.545 0.000 0.633 148 A CB -0.496 17.802 19.000 -1.170 0.000 0.819 148 A HN 0.606 nan 8.150 nan 0.000 0.448 149 W N -1.074 120.224 121.300 -0.003 0.000 3.005 149 W HA 0.576 5.236 4.660 -0.000 0.000 0.374 149 W C 0.654 177.179 176.519 0.008 0.000 1.076 149 W CA -0.369 56.983 57.345 0.012 0.000 1.794 149 W CB -0.498 28.982 29.460 0.033 0.000 1.113 149 W HN 0.398 nan 8.180 nan 0.000 0.584 150 A N 1.795 124.710 122.820 0.158 0.000 2.351 150 A HA 0.489 4.809 4.320 -0.000 0.000 0.257 150 A C -1.959 175.663 177.584 0.064 0.000 1.087 150 A CA -0.921 51.175 52.037 0.099 0.000 0.798 150 A CB -0.365 18.672 19.000 0.062 0.000 1.033 150 A HN -0.161 nan 8.150 nan 0.000 0.488 151 P HA 0.150 nan 4.420 nan 0.000 0.267 151 P C 0.788 178.103 177.300 0.026 0.000 1.201 151 P CA 0.677 63.801 63.100 0.041 0.000 0.775 151 P CB 0.547 32.270 31.700 0.037 0.000 0.854 152 A N 2.380 125.212 122.820 0.020 0.000 1.930 152 A HA -0.182 4.137 4.320 -0.000 0.000 0.217 152 A C 1.853 179.445 177.584 0.013 0.000 1.175 152 A CA 1.774 53.819 52.037 0.013 0.000 0.627 152 A CB -1.111 17.895 19.000 0.010 0.000 0.815 152 A HN 0.733 nan 8.150 nan 0.000 0.443 153 D N 0.304 120.713 120.400 0.015 0.000 2.097 153 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 153 D C 1.866 178.174 176.300 0.013 0.000 0.989 153 D CA 1.855 55.863 54.000 0.013 0.000 0.827 153 D CB -0.755 40.054 40.800 0.014 0.000 0.966 153 D HN 0.224 nan 8.370 nan 0.000 0.456 154 V N 1.279 121.202 119.914 0.015 0.000 2.252 154 V HA -0.286 3.834 4.120 -0.000 0.000 0.249 154 V C 3.058 179.158 176.094 0.010 0.000 1.056 154 V CA 1.825 64.133 62.300 0.013 0.000 1.022 154 V CB -0.637 31.196 31.823 0.018 0.000 0.641 154 V HN 0.139 nan 8.190 nan 0.000 0.445 155 V N 0.952 120.873 119.914 0.012 0.000 2.255 155 V HA -0.342 3.778 4.120 -0.000 0.000 0.247 155 V C 2.574 178.680 176.094 0.019 0.000 1.051 155 V CA 2.540 64.847 62.300 0.012 0.000 1.018 155 V CB -1.019 30.809 31.823 0.009 0.000 0.641 155 V HN 0.891 nan 8.190 nan 0.000 0.445 156 E N 0.725 120.936 120.200 0.018 0.000 2.085 156 E HA -0.295 4.054 4.350 -0.000 0.000 0.194 156 E C 2.285 178.896 176.600 0.018 0.000 0.994 156 E CA 1.758 58.171 56.400 0.021 0.000 0.801 156 E CB -0.415 29.294 29.700 0.014 0.000 0.743 156 E HN 0.501 nan 8.360 nan 0.000 0.453 157 R N 0.352 120.858 120.500 0.011 0.000 2.120 157 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 157 R C 2.402 178.704 176.300 0.002 0.000 1.123 157 R CA 1.295 57.399 56.100 0.006 0.000 0.975 157 R CB -0.107 30.195 30.300 0.004 0.000 0.866 157 R HN 0.130 nan 8.270 nan 0.000 0.446 158 V N -0.111 119.804 119.914 0.001 0.000 2.323 158 V HA -0.195 3.925 4.120 -0.000 0.000 0.244 158 V C 2.234 178.320 176.094 -0.012 0.000 1.041 158 V CA 1.457 63.751 62.300 -0.010 0.000 1.025 158 V CB -0.233 31.583 31.823 -0.012 0.000 0.656 158 V HN 0.114 nan 8.190 nan 0.000 0.451 159 V N 0.555 120.481 119.914 0.020 0.000 2.332 159 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 159 V C 2.744 178.881 176.094 0.071 0.000 1.055 159 V CA 2.114 64.460 62.300 0.077 0.000 1.038 159 V CB -1.185 30.718 31.823 0.133 0.000 0.651 159 V HN 0.570 nan 8.190 nan 0.000 0.450 160 A N -0.688 122.156 122.820 0.039 0.000 2.024 160 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 160 A C 2.088 179.680 177.584 0.012 0.000 1.164 160 A CA 2.193 54.246 52.037 0.026 0.000 0.643 160 A CB -0.360 18.647 19.000 0.012 0.000 0.806 160 A HN 0.613 nan 8.150 nan 0.000 0.451 161 E N -0.461 119.737 120.200 -0.004 0.000 2.476 161 E HA 0.149 4.498 4.350 -0.000 0.000 0.199 161 E C -0.151 176.425 176.600 -0.041 0.000 1.021 161 E CA -0.040 56.349 56.400 -0.017 0.000 0.907 161 E CB 0.545 30.234 29.700 -0.018 0.000 0.974 161 E HN 0.400 nan 8.360 nan 0.000 0.489 162 S N 0.502 116.151 115.700 -0.084 0.000 2.499 162 S HA 0.027 4.497 4.470 -0.000 0.000 0.275 162 S C 1.229 175.688 174.600 -0.234 0.000 1.257 162 S CA -0.029 58.030 58.200 -0.235 0.000 1.050 162 S CB 1.236 64.116 63.200 -0.533 0.000 0.937 162 S HN 0.365 nan 8.310 nan 0.000 0.490 163 T N 0.257 114.685 114.554 -0.210 0.000 3.055 163 T HA 0.038 4.388 4.350 -0.000 0.000 0.265 163 T C 0.737 175.360 174.700 -0.127 0.000 1.111 163 T CA 0.233 62.274 62.100 -0.098 0.000 1.118 163 T CB -0.852 68.004 68.868 -0.020 0.000 0.909 163 T HN 0.591 nan 8.240 nan 0.000 0.501 164 F N 0.946 120.474 119.950 -0.703 0.000 3.069 164 F HA -0.212 4.315 4.527 -0.000 0.000 0.285 164 F C 0.799 176.431 175.800 -0.281 0.000 0.827 164 F CA 0.279 57.755 58.000 -0.873 0.000 1.108 164 F CB -1.911 36.795 39.000 -0.491 0.000 1.252 164 F HN 0.384 nan 8.300 nan 0.000 0.483 165 Q N 0.915 120.745 119.800 0.049 0.000 2.427 165 Q HA -0.079 4.261 4.340 -0.000 0.000 0.310 165 Q C 0.477 176.600 176.000 0.204 0.000 1.167 165 Q CA 0.379 56.266 55.803 0.140 0.000 0.991 165 Q CB 0.567 29.392 28.738 0.145 0.000 1.287 165 Q HN 0.170 nan 8.270 nan 0.000 0.443 166 K N 3.149 123.630 120.400 0.135 0.000 2.250 166 K HA 0.148 4.467 4.320 -0.000 0.000 0.280 166 K C -0.021 176.639 176.600 0.101 0.000 1.098 166 K CA 0.270 56.631 56.287 0.123 0.000 0.916 166 K CB 0.010 32.557 32.500 0.079 0.000 1.209 166 K HN 0.598 nan 8.250 nan 0.000 0.461 167 L N 1.707 122.994 121.223 0.107 0.000 2.408 167 L HA 0.353 4.692 4.340 -0.000 0.000 0.215 167 L C 1.168 178.060 176.870 0.037 0.000 1.081 167 L CA 0.163 55.042 54.840 0.064 0.000 0.840 167 L CB 0.308 42.394 42.059 0.044 0.000 1.002 167 L HN 0.703 nan 8.230 nan 0.000 0.468 168 G N -1.643 107.181 108.800 0.040 0.000 2.766 168 G HA2 0.405 4.365 3.960 -0.000 0.000 0.288 168 G HA3 0.405 4.365 3.960 -0.000 0.000 0.288 168 G C -2.447 172.473 174.900 0.032 0.000 1.408 168 G CA -0.650 44.465 45.100 0.026 0.000 0.852 168 G HN -0.353 nan 8.290 nan 0.000 0.487 169 P HA -0.017 nan 4.420 nan 0.000 0.219 169 P C 0.853 178.172 177.300 0.031 0.000 1.146 169 P CA 1.240 64.354 63.100 0.024 0.000 0.808 169 P CB 0.423 32.133 31.700 0.017 0.000 0.779 170 E N -1.979 118.242 120.200 0.034 0.000 2.538 170 E HA 0.081 4.431 4.350 -0.000 0.000 0.207 170 E C -0.159 176.476 176.600 0.058 0.000 1.002 170 E CA -0.035 56.389 56.400 0.040 0.000 0.952 170 E CB 0.011 29.730 29.700 0.032 0.000 1.031 170 E HN 0.137 nan 8.360 nan 0.000 0.476 171 T N 2.940 117.538 114.554 0.073 0.000 2.866 171 T HA 0.007 4.356 4.350 -0.000 0.000 0.293 171 T C 0.859 175.650 174.700 0.152 0.000 1.005 171 T CA 0.142 62.314 62.100 0.120 0.000 1.162 171 T CB -0.149 68.815 68.868 0.160 0.000 0.968 171 T HN 0.164 nan 8.240 nan 0.000 0.530 172 I N 0.531 121.214 120.570 0.188 0.000 2.948 172 I HA 0.415 4.585 4.170 -0.000 0.000 0.290 172 I C 1.371 177.628 176.117 0.232 0.000 1.226 172 I CA -0.334 61.080 61.300 0.189 0.000 1.413 172 I CB 0.294 38.421 38.000 0.211 0.000 1.352 172 I HN 0.586 nan 8.210 nan 0.000 0.597 173 G N 3.137 111.990 108.800 0.088 0.000 2.559 173 G HA2 0.165 4.125 3.960 -0.000 0.000 0.209 173 G HA3 0.165 4.125 3.960 -0.000 0.000 0.209 173 G C 0.551 175.240 174.900 -0.352 0.000 1.151 173 G CA 0.665 45.752 45.100 -0.023 0.000 0.824 173 G HN 0.819 nan 8.290 nan 0.000 0.543 174 T N -2.842 111.476 114.554 -0.394 0.000 2.932 174 T HA 0.664 5.014 4.350 -0.000 0.000 0.289 174 T C 1.233 175.564 174.700 -0.615 0.000 1.039 174 T CA 0.112 61.820 62.100 -0.653 0.000 1.024 174 T CB 2.020 70.696 68.868 -0.320 0.000 1.090 174 T HN 0.185 nan 8.240 nan 0.000 0.496 175 A N 0.845 123.298 122.820 -0.611 0.000 1.969 175 A HA 0.315 4.635 4.320 -0.000 0.000 0.218 175 A C 2.501 180.066 177.584 -0.030 0.000 1.169 175 A CA 1.403 53.388 52.037 -0.088 0.000 0.635 175 A CB -1.389 17.611 19.000 0.000 0.000 0.810 175 A HN 1.244 nan 8.150 nan 0.000 0.445 176 A N -0.143 122.621 122.820 -0.094 0.000 2.024 176 A HA -0.197 4.122 4.320 -0.000 0.000 0.220 176 A C 1.902 179.466 177.584 -0.033 0.000 1.164 176 A CA 1.803 53.806 52.037 -0.057 0.000 0.643 176 A CB -0.385 18.573 19.000 -0.071 0.000 0.806 176 A HN 0.662 nan 8.150 nan 0.000 0.451 177 E N -0.652 119.528 120.200 -0.033 0.000 2.086 177 E HA 0.019 4.369 4.350 -0.000 0.000 0.190 177 E C 1.952 178.582 176.600 0.051 0.000 0.975 177 E CA 0.340 56.743 56.400 0.005 0.000 0.813 177 E CB -0.216 29.488 29.700 0.007 0.000 0.768 177 E HN 0.549 nan 8.360 nan 0.000 0.457 178 L N 1.536 122.831 121.223 0.119 0.000 2.010 178 L HA -0.288 4.052 4.340 -0.000 0.000 0.219 178 L C 2.313 179.213 176.870 0.049 0.000 1.077 178 L CA 1.486 56.411 54.840 0.141 0.000 0.773 178 L CB -0.225 41.984 42.059 0.250 0.000 0.892 178 L HN 0.209 nan 8.230 nan 0.000 0.436 179 E N -0.266 119.951 120.200 0.028 0.000 2.160 179 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 179 E C 2.194 178.773 176.600 -0.035 0.000 0.991 179 E CA 0.994 57.387 56.400 -0.012 0.000 0.810 179 E CB -0.115 29.577 29.700 -0.013 0.000 0.742 179 E HN 0.532 nan 8.360 nan 0.000 0.466 180 R N 0.348 120.835 120.500 -0.023 0.000 2.119 180 R HA -0.039 4.301 4.340 -0.000 0.000 0.222 180 R C 1.965 178.237 176.300 -0.046 0.000 1.088 180 R CA 0.585 56.664 56.100 -0.033 0.000 0.984 180 R CB 0.082 30.369 30.300 -0.022 0.000 0.884 180 R HN 0.105 nan 8.270 nan 0.000 0.447 181 E N 0.999 121.178 120.200 -0.035 0.000 2.107 181 E HA -0.074 4.275 4.350 -0.000 0.000 0.191 181 E C 2.153 178.691 176.600 -0.103 0.000 0.982 181 E CA 0.671 57.041 56.400 -0.050 0.000 0.809 181 E CB -0.072 29.619 29.700 -0.015 0.000 0.756 181 E HN 0.316 nan 8.360 nan 0.000 0.459 182 L N 0.557 121.712 121.223 -0.113 0.000 2.131 182 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 182 L C 2.469 179.188 176.870 -0.252 0.000 1.092 182 L CA 1.081 55.802 54.840 -0.198 0.000 0.759 182 L CB -0.588 41.370 42.059 -0.169 0.000 0.903 182 L HN 0.062 nan 8.230 nan 0.000 0.435 183 A N 0.074 122.792 122.820 -0.170 0.000 1.898 183 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 183 A C 2.350 179.841 177.584 -0.155 0.000 1.181 183 A CA 1.312 53.257 52.037 -0.153 0.000 0.620 183 A CB -0.252 18.691 19.000 -0.096 0.000 0.819 183 A HN 0.268 nan 8.150 nan 0.000 0.442 184 K N -0.312 120.003 120.400 -0.142 0.000 2.057 184 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 184 K C 1.893 178.367 176.600 -0.210 0.000 1.049 184 K CA 1.482 57.681 56.287 -0.147 0.000 0.931 184 K CB -0.377 32.050 32.500 -0.122 0.000 0.714 184 K HN 0.317 nan 8.250 nan 0.000 0.440 185 V N 1.394 121.158 119.914 -0.250 0.000 2.343 185 V HA -0.257 3.862 4.120 -0.000 0.000 0.247 185 V C 2.199 178.124 176.094 -0.282 0.000 1.051 185 V CA 1.691 63.814 62.300 -0.296 0.000 1.036 185 V CB -0.516 31.109 31.823 -0.330 0.000 0.654 185 V HN 0.293 nan 8.190 nan 0.000 0.451 186 R N -0.394 119.869 120.500 -0.395 0.000 2.120 186 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 186 R C 2.382 178.705 176.300 0.037 0.000 1.123 186 R CA 1.472 57.436 56.100 -0.228 0.000 0.975 186 R CB -0.230 29.867 30.300 -0.338 0.000 0.866 186 R HN 0.597 nan 8.270 nan 0.000 0.446 187 E N 0.618 120.785 120.200 -0.054 0.000 2.112 187 E HA -0.155 4.195 4.350 -0.000 0.000 0.190 187 E C 1.790 178.367 176.600 -0.040 0.000 0.979 187 E CA 0.873 57.258 56.400 -0.025 0.000 0.814 187 E CB 0.287 29.955 29.700 -0.054 0.000 0.762 187 E HN 0.411 nan 8.360 nan 0.000 0.460 188 Q N -1.066 118.637 119.800 -0.161 0.000 2.123 188 Q HA 0.028 4.368 4.340 -0.000 0.000 0.196 188 Q C 1.324 177.243 176.000 -0.135 0.000 0.958 188 Q CA 0.844 56.437 55.803 -0.351 0.000 0.841 188 Q CB 0.469 28.612 28.738 -0.992 0.000 0.915 188 Q HN 0.433 nan 8.270 nan 0.000 0.455 189 G N 0.724 109.558 108.800 0.056 0.000 2.157 189 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.248 189 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.248 189 G C -0.081 175.058 174.900 0.398 0.000 0.979 189 G CA 0.493 45.782 45.100 0.314 0.000 0.650 189 G HN 0.369 nan 8.290 nan 0.000 0.529 190 F N -2.326 117.747 119.950 0.205 0.000 2.741 190 F HA 0.861 5.388 4.527 -0.000 0.000 0.313 190 F C -0.344 175.515 175.800 0.098 0.000 1.153 190 F CA -1.509 56.578 58.000 0.145 0.000 0.931 190 F CB 0.842 39.886 39.000 0.072 0.000 1.335 190 F HN 0.739 nan 8.300 nan 0.000 0.460 191 A N 1.819 124.796 122.820 0.262 0.000 2.330 191 A HA 0.814 5.133 4.320 -0.000 0.000 0.327 191 A C -1.919 175.819 177.584 0.256 0.000 1.155 191 A CA -0.743 51.377 52.037 0.138 0.000 0.803 191 A CB 1.469 20.514 19.000 0.076 0.000 1.208 191 A HN 1.040 nan 8.150 nan 0.000 0.477 192 L N 2.469 123.810 121.223 0.197 0.000 2.381 192 L HA 0.791 5.131 4.340 -0.000 0.000 0.274 192 L C -0.031 176.914 176.870 0.124 0.000 0.988 192 L CA 0.259 55.226 54.840 0.212 0.000 0.824 192 L CB 2.222 44.444 42.059 0.273 0.000 1.263 192 L HN 0.836 nan 8.230 nan 0.000 0.410 193 T N 0.700 115.322 114.554 0.114 0.000 2.876 193 T HA 0.726 5.075 4.350 -0.000 0.000 0.289 193 T C -0.616 174.122 174.700 0.064 0.000 1.014 193 T CA -0.715 61.425 62.100 0.067 0.000 0.986 193 T CB 1.589 70.476 68.868 0.032 0.000 1.021 193 T HN 0.622 nan 8.240 nan 0.000 0.458 194 S N 1.821 117.548 115.700 0.045 0.000 2.647 194 S HA 0.416 4.886 4.470 -0.000 0.000 0.300 194 S C -0.036 174.575 174.600 0.018 0.000 1.129 194 S CA -0.521 57.697 58.200 0.031 0.000 1.029 194 S CB 0.148 63.373 63.200 0.041 0.000 1.007 194 S HN 0.859 nan 8.310 nan 0.000 0.484 195 E N 2.176 122.379 120.200 0.004 0.000 2.791 195 E HA -0.203 4.147 4.350 -0.000 0.000 0.271 195 E C 0.299 176.905 176.600 0.009 0.000 1.044 195 E CA 1.190 57.592 56.400 0.004 0.000 0.814 195 E CB -1.378 28.327 29.700 0.008 0.000 1.400 195 E HN 0.871 nan 8.360 nan 0.000 0.423 196 E N -0.321 119.880 120.200 0.002 0.000 2.201 196 E HA 0.017 4.367 4.350 -0.000 0.000 0.193 196 E C 1.960 178.541 176.600 -0.032 0.000 0.957 196 E CA 0.320 56.720 56.400 -0.001 0.000 0.858 196 E CB 0.113 29.810 29.700 -0.005 0.000 0.816 196 E HN 0.131 nan 8.360 nan 0.000 0.475 197 L N 0.816 122.010 121.223 -0.048 0.000 2.202 197 L HA 0.180 4.520 4.340 -0.000 0.000 0.205 197 L C 0.364 177.218 176.870 -0.027 0.000 1.083 197 L CA 1.356 56.158 54.840 -0.063 0.000 0.790 197 L CB 0.498 42.521 42.059 -0.061 0.000 0.942 197 L HN -0.097 nan 8.230 nan 0.000 0.452 198 E N -1.042 119.148 120.200 -0.017 0.000 2.407 198 E HA 0.190 4.539 4.350 -0.000 0.000 0.279 198 E C -1.196 175.398 176.600 -0.009 0.000 1.012 198 E CA -0.825 55.569 56.400 -0.010 0.000 0.800 198 E CB 1.264 30.956 29.700 -0.013 0.000 1.276 198 E HN -0.110 nan 8.360 nan 0.000 0.452 199 K N 0.647 121.043 120.400 -0.006 0.000 2.447 199 K HA 0.154 4.474 4.320 -0.000 0.000 0.281 199 K C 0.538 177.129 176.600 -0.016 0.000 1.031 199 K CA 1.588 57.871 56.287 -0.006 0.000 1.019 199 K CB 0.230 32.728 32.500 -0.003 0.000 0.918 199 K HN 0.771 nan 8.250 nan 0.000 0.476 200 G N 2.735 111.524 108.800 -0.019 0.000 2.176 200 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.253 200 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.253 200 G C -0.394 174.476 174.900 -0.050 0.000 0.979 200 G CA 0.130 45.211 45.100 -0.032 0.000 0.641 200 G HN 0.508 nan 8.290 nan 0.000 0.530 201 L N 1.426 122.623 121.223 -0.044 0.000 2.275 201 L HA 0.826 5.166 4.340 -0.000 0.000 0.288 201 L C -0.030 176.804 176.870 -0.059 0.000 1.046 201 L CA -1.165 53.640 54.840 -0.058 0.000 0.805 201 L CB 0.986 43.023 42.059 -0.037 0.000 1.193 201 L HN 0.169 nan 8.230 nan 0.000 0.426 202 I N 3.826 124.331 120.570 -0.109 0.000 2.509 202 I HA 0.540 4.709 4.170 -0.000 0.000 0.293 202 I C -0.387 175.695 176.117 -0.058 0.000 1.020 202 I CA -0.292 60.957 61.300 -0.085 0.000 1.088 202 I CB 2.072 39.980 38.000 -0.154 0.000 1.267 202 I HN 0.561 nan 8.210 nan 0.000 0.430 203 S N 5.925 121.684 115.700 0.098 0.000 2.549 203 S HA 0.703 5.173 4.470 -0.000 0.000 0.280 203 S C -0.784 173.984 174.600 0.280 0.000 1.109 203 S CA -0.671 57.647 58.200 0.197 0.000 0.905 203 S CB 2.118 65.385 63.200 0.111 0.000 1.081 203 S HN 0.338 nan 8.310 nan 0.000 0.477 204 L N 1.806 123.219 121.223 0.318 0.000 2.342 204 L HA 0.945 5.284 4.340 -0.000 0.000 0.271 204 L C -0.257 176.693 176.870 0.132 0.000 1.008 204 L CA -0.655 54.298 54.840 0.187 0.000 0.818 204 L CB 1.811 43.878 42.059 0.014 0.000 1.296 204 L HN 0.806 nan 8.230 nan 0.000 0.427 205 A N 1.935 124.837 122.820 0.136 0.000 2.520 205 A HA 0.914 5.233 4.320 -0.000 0.000 0.298 205 A C -1.404 176.269 177.584 0.149 0.000 1.051 205 A CA -0.392 51.705 52.037 0.101 0.000 0.690 205 A CB 1.875 20.914 19.000 0.064 0.000 1.281 205 A HN 0.741 nan 8.150 nan 0.000 0.402 206 A N 2.758 125.639 122.820 0.101 0.000 2.386 206 A HA 0.947 5.267 4.320 -0.000 0.000 0.311 206 A C -3.032 174.568 177.584 0.027 0.000 1.068 206 A CA -1.881 50.228 52.037 0.121 0.000 0.743 206 A CB 1.349 20.408 19.000 0.100 0.000 1.258 206 A HN 0.559 nan 8.150 nan 0.000 0.429 207 P HA 0.279 nan 4.420 nan 0.000 0.271 207 P C -0.584 176.514 177.300 -0.337 0.000 1.216 207 P CA 0.086 63.052 63.100 -0.224 0.000 0.776 207 P CB 1.033 32.462 31.700 -0.452 0.000 0.881 208 V N 4.324 124.020 119.914 -0.363 0.000 2.435 208 V HA 0.263 4.383 4.120 -0.000 0.000 0.290 208 V C 0.108 175.886 176.094 -0.526 0.000 1.030 208 V CA -0.463 61.643 62.300 -0.322 0.000 0.881 208 V CB 0.566 32.295 31.823 -0.156 0.000 0.983 208 V HN 0.561 nan 8.190 nan 0.000 0.445 209 H N 2.325 121.141 119.070 -0.423 0.000 2.463 209 H HA 0.509 5.065 4.556 -0.000 0.000 0.332 209 H C -0.182 174.964 175.328 -0.304 0.000 1.127 209 H CA -0.760 54.943 56.048 -0.574 0.000 1.238 209 H CB 1.137 30.028 29.762 -1.452 0.000 1.478 209 H HN 0.816 nan 8.280 nan 0.000 0.499 210 D N 1.190 121.562 120.400 -0.046 0.000 2.478 210 D HA 0.157 4.797 4.640 -0.000 0.000 0.269 210 D C 1.269 177.674 176.300 0.174 0.000 1.232 210 D CA -0.368 53.665 54.000 0.054 0.000 1.059 210 D CB 0.348 41.170 40.800 0.037 0.000 1.104 210 D HN 0.517 nan 8.370 nan 0.000 0.566 211 A N -0.387 122.525 122.820 0.153 0.000 1.986 211 A HA -0.037 4.283 4.320 -0.000 0.000 0.220 211 A C 2.039 179.728 177.584 0.175 0.000 1.171 211 A CA 2.150 54.285 52.037 0.163 0.000 0.640 211 A CB -1.442 17.609 19.000 0.085 0.000 0.811 211 A HN 0.703 nan 8.150 nan 0.000 0.451 212 G N -2.262 106.623 108.800 0.142 0.000 2.712 212 G HA2 0.334 4.294 3.960 -0.000 0.000 0.212 212 G HA3 0.334 4.294 3.960 -0.000 0.000 0.212 212 G C 1.215 176.215 174.900 0.168 0.000 1.142 212 G CA 0.633 45.806 45.100 0.122 0.000 0.789 212 G HN 1.693 nan 8.290 nan 0.000 0.535 213 G N -0.934 108.011 108.800 0.242 0.000 2.141 213 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.242 213 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.242 213 G C 0.331 175.304 174.900 0.121 0.000 0.982 213 G CA 0.338 45.565 45.100 0.212 0.000 0.662 213 G HN 0.602 nan 8.290 nan 0.000 0.527 214 T N 0.907 115.508 114.554 0.078 0.000 2.832 214 T HA 0.449 4.799 4.350 -0.000 0.000 0.296 214 T C 0.749 175.412 174.700 -0.062 0.000 0.968 214 T CA -0.213 61.908 62.100 0.036 0.000 1.107 214 T CB 2.205 71.094 68.868 0.035 0.000 0.916 214 T HN 0.424 nan 8.240 nan 0.000 0.517 215 V N 5.241 125.085 119.914 -0.117 0.000 2.397 215 V HA 0.051 4.171 4.120 -0.000 0.000 0.262 215 V C 1.409 177.418 176.094 -0.142 0.000 1.047 215 V CA 0.033 62.163 62.300 -0.283 0.000 1.003 215 V CB 0.258 31.938 31.823 -0.239 0.000 1.037 215 V HN 0.898 nan 8.190 nan 0.000 0.480 216 V N 2.192 122.018 119.914 -0.148 0.000 3.660 216 V HA 0.717 4.837 4.120 -0.000 0.000 0.276 216 V C 0.804 176.865 176.094 -0.055 0.000 1.317 216 V CA 0.860 63.123 62.300 -0.062 0.000 1.097 216 V CB -0.173 31.635 31.823 -0.025 0.000 0.863 216 V HN 0.868 nan 8.190 nan 0.000 0.438 217 G N -0.284 108.458 108.800 -0.097 0.000 2.430 217 G HA2 0.578 4.538 3.960 -0.000 0.000 0.300 217 G HA3 0.578 4.538 3.960 -0.000 0.000 0.300 217 G C -1.475 173.367 174.900 -0.097 0.000 1.330 217 G CA 0.088 45.143 45.100 -0.074 0.000 0.813 217 G HN 1.124 nan 8.290 nan 0.000 0.487 218 V N -2.677 117.194 119.914 -0.071 0.000 2.971 218 V HA 0.850 4.970 4.120 -0.000 0.000 0.309 218 V C -0.512 175.560 176.094 -0.037 0.000 1.130 218 V CA -1.082 61.185 62.300 -0.056 0.000 0.964 218 V CB 1.407 33.210 31.823 -0.033 0.000 1.029 218 V HN 0.851 nan 8.190 nan 0.000 0.427 219 V N 2.877 122.778 119.914 -0.021 0.000 2.465 219 V HA 0.873 4.993 4.120 -0.000 0.000 0.279 219 V C 0.636 176.738 176.094 0.013 0.000 1.045 219 V CA 0.543 62.842 62.300 -0.002 0.000 0.938 219 V CB 1.159 32.980 31.823 -0.002 0.000 0.986 219 V HN 1.461 nan 8.190 nan 0.000 0.467 220 A N 3.967 126.804 122.820 0.029 0.000 2.475 220 A HA 0.807 5.127 4.320 -0.000 0.000 0.301 220 A C -0.998 176.643 177.584 0.095 0.000 1.059 220 A CA -0.487 51.583 52.037 0.055 0.000 0.710 220 A CB 1.921 20.939 19.000 0.031 0.000 1.288 220 A HN 0.925 nan 8.150 nan 0.000 0.408 221 C N 0.981 120.366 119.300 0.141 0.000 2.686 221 C HA 0.841 5.301 4.460 -0.000 0.000 0.318 221 C C -0.231 174.969 174.990 0.349 0.000 1.160 221 C CA -0.078 59.071 59.018 0.218 0.000 1.396 221 C CB 0.990 28.846 27.740 0.192 0.000 1.924 221 C HN 0.952 nan 8.230 nan 0.000 0.471 222 S N 2.270 118.113 115.700 0.239 0.000 2.566 222 S HA 0.868 5.338 4.470 -0.000 0.000 0.298 222 S C -0.493 173.982 174.600 -0.207 0.000 1.083 222 S CA -0.337 57.892 58.200 0.049 0.000 0.978 222 S CB 2.070 65.287 63.200 0.029 0.000 1.073 222 S HN 0.953 nan 8.310 nan 0.000 0.491 223 T N 0.238 114.451 114.554 -0.567 0.000 2.804 223 T HA 0.645 4.994 4.350 -0.000 0.000 0.290 223 T C -0.972 173.523 174.700 -0.342 0.000 1.099 223 T CA -0.466 61.305 62.100 -0.549 0.000 1.011 223 T CB 1.568 69.849 68.868 -0.978 0.000 1.291 223 T HN 0.529 nan 8.240 nan 0.000 0.523 224 S N 0.143 115.701 115.700 -0.237 0.000 2.565 224 S HA 0.406 4.876 4.470 -0.000 0.000 0.290 224 S C 1.527 176.041 174.600 -0.143 0.000 1.150 224 S CA 0.141 58.250 58.200 -0.151 0.000 1.058 224 S CB 1.016 64.159 63.200 -0.096 0.000 1.032 224 S HN 0.863 nan 8.310 nan 0.000 0.510 225 S N 3.673 119.312 115.700 -0.100 0.000 2.474 225 S HA -0.016 4.454 4.470 -0.000 0.000 0.235 225 S C 1.810 176.382 174.600 -0.046 0.000 0.997 225 S CA 0.679 58.838 58.200 -0.068 0.000 0.949 225 S CB -0.627 62.548 63.200 -0.043 0.000 0.766 225 S HN 0.946 nan 8.310 nan 0.000 0.517 226 A N 1.994 124.786 122.820 -0.046 0.000 2.015 226 A HA 0.090 4.410 4.320 -0.000 0.000 0.219 226 A C 2.388 179.955 177.584 -0.029 0.000 1.163 226 A CA 0.834 52.852 52.037 -0.031 0.000 0.646 226 A CB -0.332 18.651 19.000 -0.029 0.000 0.806 226 A HN 0.572 nan 8.150 nan 0.000 0.448 227 R N -1.256 119.217 120.500 -0.045 0.000 2.156 227 R HA 0.168 4.508 4.340 -0.000 0.000 0.207 227 R C -0.470 175.821 176.300 -0.015 0.000 1.040 227 R CA 0.415 56.496 56.100 -0.032 0.000 1.013 227 R CB 0.173 30.445 30.300 -0.045 0.000 0.931 227 R HN 0.392 nan 8.270 nan 0.000 0.465 228 N N 0.073 118.755 118.700 -0.030 0.000 2.484 228 N HA 0.081 4.821 4.740 -0.000 0.000 0.269 228 N C -0.955 174.560 175.510 0.009 0.000 1.237 228 N CA -0.309 52.749 53.050 0.013 0.000 0.838 228 N CB 2.213 40.734 38.487 0.057 0.000 1.593 228 N HN -0.047 nan 8.380 nan 0.000 0.485 229 T N -2.011 112.568 114.554 0.042 0.000 2.849 229 T HA 0.355 4.705 4.350 -0.000 0.000 0.284 229 T C -1.802 172.952 174.700 0.090 0.000 1.004 229 T CA -1.273 60.855 62.100 0.046 0.000 1.021 229 T CB 1.488 70.384 68.868 0.047 0.000 1.013 229 T HN 0.133 nan 8.240 nan 0.000 0.527 230 P HA -0.102 nan 4.420 nan 0.000 0.216 230 P C 1.663 179.061 177.300 0.163 0.000 1.153 230 P CA 1.727 64.915 63.100 0.148 0.000 0.858 230 P CB -0.346 31.420 31.700 0.111 0.000 0.789 231 A N -0.559 122.328 122.820 0.112 0.000 1.902 231 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 231 A C 2.295 179.931 177.584 0.086 0.000 1.181 231 A CA 1.640 53.732 52.037 0.093 0.000 0.623 231 A CB -1.358 17.683 19.000 0.069 0.000 0.818 231 A HN 0.183 nan 8.150 nan 0.000 0.443 232 Q N -1.868 117.990 119.800 0.096 0.000 2.050 232 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 232 Q C 1.920 178.002 176.000 0.136 0.000 0.980 232 Q CA 1.687 57.547 55.803 0.095 0.000 0.840 232 Q CB -0.305 28.487 28.738 0.091 0.000 0.898 232 Q HN 0.707 nan 8.270 nan 0.000 0.424 233 F N 1.335 121.286 119.950 0.001 0.000 2.134 233 F HA -0.169 4.357 4.527 -0.000 0.000 0.299 233 F C 2.381 178.164 175.800 -0.028 0.000 1.097 233 F CA 1.536 59.531 58.000 -0.008 0.000 1.264 233 F CB -0.219 38.781 39.000 0.001 0.000 1.001 233 F HN -0.102 nan 8.300 nan 0.000 0.479 234 R N 0.355 120.827 120.500 -0.047 0.000 2.094 234 R HA -0.187 4.152 4.340 -0.000 0.000 0.239 234 R C 2.217 178.394 176.300 -0.204 0.000 1.137 234 R CA 1.977 57.973 56.100 -0.173 0.000 0.943 234 R CB -0.430 29.874 30.300 0.007 0.000 0.850 234 R HN 0.226 nan 8.270 nan 0.000 0.433 235 E N 0.555 120.701 120.200 -0.090 0.000 2.085 235 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 235 E C 2.107 178.643 176.600 -0.107 0.000 0.994 235 E CA 1.523 57.879 56.400 -0.074 0.000 0.801 235 E CB -0.126 29.563 29.700 -0.019 0.000 0.743 235 E HN 0.567 nan 8.360 nan 0.000 0.453 236 Q N -0.381 119.353 119.800 -0.111 0.000 2.049 236 Q HA 0.004 4.344 4.340 -0.000 0.000 0.198 236 Q C 1.963 177.850 176.000 -0.188 0.000 0.971 236 Q CA 1.421 57.160 55.803 -0.108 0.000 0.833 236 Q CB 0.029 28.743 28.738 -0.041 0.000 0.896 236 Q HN 0.201 nan 8.270 nan 0.000 0.434 237 A N -0.290 122.315 122.820 -0.357 0.000 2.063 237 A HA 0.063 4.383 4.320 -0.000 0.000 0.211 237 A C 2.180 179.520 177.584 -0.406 0.000 1.177 237 A CA 0.037 51.811 52.037 -0.439 0.000 0.759 237 A CB -0.120 18.364 19.000 -0.860 0.000 0.857 237 A HN 0.144 nan 8.150 nan 0.000 0.468 238 V N 1.222 120.862 119.914 -0.457 0.000 2.252 238 V HA -0.200 3.920 4.120 -0.000 0.000 0.249 238 V C -0.170 175.737 176.094 -0.312 0.000 1.056 238 V CA 2.886 64.892 62.300 -0.491 0.000 1.022 238 V CB -1.323 30.077 31.823 -0.705 0.000 0.641 238 V HN 0.367 nan 8.190 nan 0.000 0.445 239 P HA -0.177 nan 4.420 nan 0.000 0.215 239 P C 1.958 179.193 177.300 -0.110 0.000 1.157 239 P CA 2.319 65.338 63.100 -0.135 0.000 0.874 239 P CB -0.344 31.297 31.700 -0.099 0.000 0.790 240 C N -3.145 116.086 119.300 -0.115 0.000 2.464 240 C HA 0.086 4.545 4.460 -0.000 0.000 0.278 240 C C 2.509 177.453 174.990 -0.076 0.000 1.375 240 C CA -0.079 58.892 59.018 -0.079 0.000 1.761 240 C CB -1.587 26.114 27.740 -0.065 0.000 1.944 240 C HN 0.037 nan 8.230 nan 0.000 0.509 241 V N 1.595 121.440 119.914 -0.116 0.000 2.307 241 V HA -0.147 3.973 4.120 -0.000 0.000 0.245 241 V C 2.778 178.835 176.094 -0.062 0.000 1.045 241 V CA 2.179 64.423 62.300 -0.093 0.000 1.024 241 V CB -0.581 31.160 31.823 -0.137 0.000 0.651 241 V HN 0.593 nan 8.190 nan 0.000 0.449 242 L N 0.048 121.225 121.223 -0.078 0.000 2.093 242 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 242 L C 2.667 179.532 176.870 -0.008 0.000 1.085 242 L CA 1.479 56.304 54.840 -0.025 0.000 0.755 242 L CB -0.735 41.314 42.059 -0.017 0.000 0.904 242 L HN 0.351 nan 8.230 nan 0.000 0.435 243 A N -0.094 122.713 122.820 -0.022 0.000 1.969 243 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 243 A C 2.512 180.096 177.584 -0.001 0.000 1.169 243 A CA 1.502 53.534 52.037 -0.008 0.000 0.635 243 A CB -0.524 18.466 19.000 -0.015 0.000 0.810 243 A HN 0.385 nan 8.150 nan 0.000 0.445 244 A N -0.030 122.785 122.820 -0.009 0.000 1.873 244 A HA 0.223 4.543 4.320 -0.000 0.000 0.215 244 A C 2.505 180.092 177.584 0.004 0.000 1.186 244 A CA 1.869 53.905 52.037 -0.002 0.000 0.616 244 A CB -1.021 17.976 19.000 -0.006 0.000 0.823 244 A HN 0.989 nan 8.150 nan 0.000 0.442 245 A N -0.030 122.791 122.820 0.000 0.000 1.902 245 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 245 A C 2.506 180.102 177.584 0.019 0.000 1.181 245 A CA 2.163 54.199 52.037 -0.003 0.000 0.623 245 A CB -1.044 17.949 19.000 -0.012 0.000 0.818 245 A HN 1.052 nan 8.150 nan 0.000 0.443 246 A N -0.144 122.698 122.820 0.038 0.000 1.877 246 A HA 0.127 4.447 4.320 -0.000 0.000 0.216 246 A C 2.521 180.149 177.584 0.073 0.000 1.186 246 A CA 2.277 54.357 52.037 0.072 0.000 0.620 246 A CB -1.044 17.993 19.000 0.062 0.000 0.822 246 A HN 1.052 nan 8.150 nan 0.000 0.443 247 A N -0.718 122.129 122.820 0.044 0.000 1.873 247 A HA 0.001 4.321 4.320 -0.000 0.000 0.215 247 A C 2.095 179.704 177.584 0.042 0.000 1.186 247 A CA 1.675 53.735 52.037 0.038 0.000 0.616 247 A CB -0.698 18.316 19.000 0.023 0.000 0.823 247 A HN 0.571 nan 8.150 nan 0.000 0.442 248 L N 0.381 121.623 121.223 0.031 0.000 2.043 248 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 248 L C 2.591 179.485 176.870 0.040 0.000 1.075 248 L CA 2.499 57.355 54.840 0.026 0.000 0.752 248 L CB -0.835 41.230 42.059 0.009 0.000 0.891 248 L HN 0.348 nan 8.230 nan 0.000 0.432 249 S N -0.477 115.258 115.700 0.058 0.000 2.356 249 S HA -0.185 4.285 4.470 -0.000 0.000 0.223 249 S C 2.107 176.816 174.600 0.183 0.000 1.032 249 S CA 1.139 59.404 58.200 0.109 0.000 1.005 249 S CB -0.649 62.635 63.200 0.139 0.000 0.867 249 S HN 0.660 nan 8.310 nan 0.000 0.449 250 A N 2.031 124.944 122.820 0.154 0.000 1.883 250 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 250 A C 1.030 178.658 177.584 0.074 0.000 1.186 250 A CA 1.228 53.329 52.037 0.107 0.000 0.624 250 A CB -0.799 18.241 19.000 0.065 0.000 0.822 250 A HN 0.389 nan 8.150 nan 0.000 0.444 254 F N 2.523 122.471 119.950 -0.002 0.000 2.396 254 F HA 0.789 5.316 4.527 -0.000 0.000 0.343 254 F C 0.247 176.028 175.800 -0.032 0.000 1.104 254 F CA -0.314 57.679 58.000 -0.013 0.000 1.161 254 F CB 1.419 40.423 39.000 0.007 0.000 1.146 254 F HN 0.279 nan 8.300 nan 0.000 0.522 255 A N 0.000 122.290 122.820 -0.883 0.000 2.254 255 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 255 A CA 0.000 51.608 52.037 -0.715 0.000 0.836 255 A CB 0.000 18.787 19.000 -0.354 0.000 0.831 255 A HN 0.000 nan 8.150 nan 0.000 0.486