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 1mrq_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDSKYQCVKL NDGHFMPVLG FGTYAPAEVP KSKALEATKL AIEAGFRHID DATA SEQUENCE SAHLYNNEEQ VGLAIRSKIA DGSVKREDIF YTSKLWCNSH RPELVRPALE DATA SEQUENCE RSLKNLQLDY VDLYLIHFPV SVKPGEEVIP KDENGKILFD TVDLCATWEA DATA SEQUENCE VEKCKDAGLA KSIGVSNFNR RQLEMILNKP GLKYKPVCNQ VECHPYFNQR DATA SEQUENCE KLLDFCKSKD IVLVAYSALG SHREEPWVDP NSPVLLEDPV LCALAKKHKR DATA SEQUENCE TPALIALRYQ LQRGVVVLAK SYNEQRIRQN VQVFEFQLTS EEMKAIDGLN DATA SEQUENCE RNVRYLTLDI FAGPPNYPFS DEY 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.116 176.000 0.194 0.000 1.003 1 Q CA 0.000 55.891 55.803 0.147 0.000 1.022 1 Q CB 0.000 28.782 28.738 0.073 0.000 1.108 2 D N -0.171 120.299 120.400 0.118 0.000 2.500 2 D HA 0.229 4.868 4.640 -0.001 0.000 0.217 2 D C -0.115 176.188 176.300 0.004 0.000 1.159 2 D CA 0.124 54.180 54.000 0.094 0.000 0.828 2 D CB 1.076 41.905 40.800 0.048 0.000 1.039 2 D HN 0.099 nan 8.370 nan 0.000 0.512 3 S N 0.315 115.915 115.700 -0.166 0.000 2.473 3 S HA 0.307 4.776 4.470 -0.001 0.000 0.307 3 S C 0.865 174.843 174.600 -1.036 0.000 1.094 3 S CA -0.798 57.185 58.200 -0.361 0.000 1.070 3 S CB 1.324 64.421 63.200 -0.172 0.000 1.019 3 S HN 0.181 nan 8.310 nan 0.000 0.480 4 K N 3.142 122.860 120.400 -1.137 0.000 2.515 4 K HA -0.073 4.247 4.320 -0.001 0.000 0.196 4 K C 0.162 176.073 176.600 -1.148 0.000 1.038 4 K CA 1.346 56.669 56.287 -1.607 0.000 0.967 4 K CB -0.334 31.668 32.500 -0.830 0.000 0.780 4 K HN 0.740 nan 8.250 nan 0.000 0.483 5 Y N 1.086 121.091 120.300 -0.490 0.000 2.468 5 Y HA 0.131 4.680 4.550 -0.001 0.000 0.268 5 Y C 0.575 176.355 175.900 -0.201 0.000 1.177 5 Y CA -0.977 56.974 58.100 -0.249 0.000 1.265 5 Y CB 0.198 38.565 38.460 -0.155 0.000 1.103 5 Y HN 0.097 nan 8.280 nan 0.000 0.522 6 Q N 0.917 120.589 119.800 -0.214 0.000 2.315 6 Q HA 0.110 4.450 4.340 -0.001 0.000 0.289 6 Q C -0.830 175.194 176.000 0.042 0.000 1.044 6 Q CA 0.278 56.037 55.803 -0.072 0.000 0.920 6 Q CB 0.331 29.029 28.738 -0.068 0.000 1.214 6 Q HN 0.358 nan 8.270 nan 0.000 0.392 7 C N 2.369 121.721 119.300 0.087 0.000 2.913 7 C HA 0.821 5.280 4.460 -0.001 0.000 0.322 7 C C -0.626 174.471 174.990 0.179 0.000 1.292 7 C CA -0.956 58.148 59.018 0.143 0.000 1.649 7 C CB 1.823 29.686 27.740 0.205 0.000 2.139 7 C HN 0.719 nan 8.230 nan 0.000 0.475 8 V N 1.646 121.647 119.914 0.145 0.000 2.680 8 V HA 0.514 4.634 4.120 -0.001 0.000 0.309 8 V C -0.400 175.678 176.094 -0.028 0.000 1.052 8 V CA -0.498 61.850 62.300 0.081 0.000 0.908 8 V CB 1.695 33.529 31.823 0.018 0.000 1.001 8 V HN 0.865 nan 8.190 nan 0.000 0.431 9 K N 5.905 126.194 120.400 -0.185 0.000 2.312 9 K HA 0.451 4.770 4.320 -0.001 0.000 0.287 9 K C -0.563 175.837 176.600 -0.332 0.000 1.062 9 K CA -0.372 55.540 56.287 -0.626 0.000 0.934 9 K CB 0.483 32.628 32.500 -0.593 0.000 1.027 9 K HN 0.683 nan 8.250 nan 0.000 0.478 10 L N 3.557 124.598 121.223 -0.302 0.000 2.466 10 L HA 0.097 4.437 4.340 -0.001 0.000 0.257 10 L C 1.808 178.611 176.870 -0.113 0.000 1.189 10 L CA -0.274 54.490 54.840 -0.126 0.000 0.813 10 L CB 0.630 42.677 42.059 -0.020 0.000 1.118 10 L HN 0.815 nan 8.230 nan 0.000 0.471 11 N N 0.198 118.872 118.700 -0.044 0.000 2.573 11 N HA -0.160 4.579 4.740 -0.001 0.000 0.187 11 N C 0.316 175.824 175.510 -0.004 0.000 1.107 11 N CA 0.809 53.843 53.050 -0.026 0.000 0.918 11 N CB -0.100 38.386 38.487 -0.002 0.000 0.966 11 N HN 0.757 nan 8.380 nan 0.000 0.448 12 D N -1.182 119.219 120.400 0.003 0.000 2.395 12 D HA 0.149 4.788 4.640 -0.001 0.000 0.213 12 D C 1.227 177.477 176.300 -0.083 0.000 1.110 12 D CA 0.235 54.241 54.000 0.010 0.000 0.835 12 D CB 0.014 40.847 40.800 0.055 0.000 0.965 12 D HN 0.320 nan 8.370 nan 0.000 0.505 13 G N -0.029 108.685 108.800 -0.143 0.000 2.199 13 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.254 13 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.254 13 G C 0.226 174.945 174.900 -0.302 0.000 0.982 13 G CA 0.053 45.014 45.100 -0.232 0.000 0.632 13 G HN 0.526 nan 8.290 nan 0.000 0.529 14 H N -0.777 118.234 119.070 -0.099 0.000 2.546 14 H HA 0.599 5.154 4.556 -0.001 0.000 0.365 14 H C -0.248 174.997 175.328 -0.138 0.000 1.220 14 H CA 0.138 56.198 56.048 0.021 0.000 1.386 14 H CB 0.647 30.474 29.762 0.107 0.000 1.510 14 H HN 0.094 nan 8.280 nan 0.000 0.591 15 F N 1.037 121.135 119.950 0.247 0.000 2.469 15 F HA 0.296 4.823 4.527 -0.001 0.000 0.332 15 F C 0.498 176.300 175.800 0.003 0.000 1.103 15 F CA -0.592 57.472 58.000 0.106 0.000 0.979 15 F CB 1.434 40.483 39.000 0.081 0.000 1.137 15 F HN 0.201 nan 8.300 nan 0.000 0.463 16 M N 5.967 125.520 119.600 -0.078 0.000 2.243 16 M HA 0.531 5.011 4.480 -0.001 0.000 0.324 16 M C -2.868 173.277 176.300 -0.259 0.000 1.031 16 M CA -1.982 52.939 55.300 -0.631 0.000 0.949 16 M CB 2.068 34.233 32.600 -0.724 0.000 1.615 16 M HN 0.181 nan 8.290 nan 0.000 0.430 17 P HA -0.019 nan 4.420 nan 0.000 0.268 17 P C 0.777 178.187 177.300 0.183 0.000 1.204 17 P CA -0.301 62.847 63.100 0.080 0.000 0.768 17 P CB 0.550 32.365 31.700 0.193 0.000 0.842 18 V N 1.685 121.712 119.914 0.188 0.000 2.970 18 V HA 0.006 4.126 4.120 -0.001 0.000 0.260 18 V C 0.650 176.864 176.094 0.200 0.000 1.100 18 V CA 1.031 63.444 62.300 0.188 0.000 1.122 18 V CB -0.835 31.094 31.823 0.176 0.000 0.721 18 V HN 0.284 nan 8.190 nan 0.000 0.483 19 L N 1.941 123.324 121.223 0.267 0.000 2.313 19 L HA 0.923 5.263 4.340 -0.001 0.000 0.283 19 L C 0.136 177.148 176.870 0.236 0.000 1.013 19 L CA 0.002 54.969 54.840 0.212 0.000 0.816 19 L CB 1.000 43.191 42.059 0.220 0.000 1.236 19 L HN 0.191 nan 8.230 nan 0.000 0.419 20 G N 3.267 112.123 108.800 0.094 0.000 2.453 20 G HA2 0.445 4.405 3.960 -0.001 0.000 0.323 20 G HA3 0.445 4.405 3.960 -0.001 0.000 0.323 20 G C -1.692 173.354 174.900 0.243 0.000 1.198 20 G CA -0.530 44.515 45.100 -0.091 0.000 0.959 20 G HN 0.477 nan 8.290 nan 0.000 0.482 21 F N 2.124 122.103 119.950 0.049 0.000 2.411 21 F HA 0.610 5.137 4.527 -0.000 0.000 0.355 21 F C 0.676 176.431 175.800 -0.076 0.000 1.117 21 F CA -1.023 56.809 58.000 -0.279 0.000 1.139 21 F CB 1.117 39.804 39.000 -0.522 0.000 1.120 21 F HN 0.514 nan 8.300 nan 0.000 0.493 22 G N 3.095 111.503 108.800 -0.654 0.000 2.370 22 G HA2 0.377 4.336 3.960 -0.001 0.000 0.272 22 G HA3 0.377 4.336 3.960 -0.001 0.000 0.272 22 G C 0.479 174.945 174.900 -0.725 0.000 1.208 22 G CA 0.048 44.867 45.100 -0.469 0.000 0.856 22 G HN 0.839 nan 8.290 nan 0.000 0.500 23 T N -0.601 113.790 114.554 -0.272 0.000 3.010 23 T HA 0.124 4.473 4.350 -0.001 0.000 0.257 23 T C 0.487 175.185 174.700 -0.003 0.000 1.020 23 T CA -0.336 61.727 62.100 -0.060 0.000 0.938 23 T CB -0.235 68.749 68.868 0.192 0.000 1.049 23 T HN 0.379 nan 8.240 nan 0.000 0.522 24 Y N 2.805 122.908 120.300 -0.330 0.000 2.511 24 Y HA 0.484 5.034 4.550 -0.001 0.000 0.332 24 Y C -0.002 175.635 175.900 -0.438 0.000 1.177 24 Y CA -0.829 56.969 58.100 -0.503 0.000 1.422 24 Y CB 0.201 38.097 38.460 -0.940 0.000 1.271 24 Y HN 0.394 nan 8.280 nan 0.000 0.550 25 A N 7.715 129.770 122.820 -1.276 0.000 2.414 25 A HA 0.661 4.981 4.320 -0.001 0.000 0.306 25 A C -2.840 173.979 177.584 -1.275 0.000 1.054 25 A CA -2.131 49.251 52.037 -1.092 0.000 0.724 25 A CB 1.047 19.559 19.000 -0.814 0.000 1.267 25 A HN 0.608 nan 8.150 nan 0.000 0.418 26 P HA 0.108 nan 4.420 nan 0.000 0.267 26 P C 1.127 178.261 177.300 -0.277 0.000 1.195 26 P CA 0.859 63.729 63.100 -0.383 0.000 0.773 26 P CB 0.630 32.227 31.700 -0.173 0.000 0.837 27 A N 3.154 125.913 122.820 -0.101 0.000 1.958 27 A HA -0.265 4.054 4.320 -0.001 0.000 0.221 27 A C 1.812 179.360 177.584 -0.059 0.000 1.178 27 A CA 2.221 54.228 52.037 -0.051 0.000 0.642 27 A CB -1.205 17.820 19.000 0.041 0.000 0.816 27 A HN 0.766 nan 8.150 nan 0.000 0.453 28 E N -0.445 119.722 120.200 -0.056 0.000 2.418 28 E HA 0.101 4.451 4.350 -0.001 0.000 0.197 28 E C -0.127 176.443 176.600 -0.050 0.000 1.026 28 E CA 0.410 56.783 56.400 -0.044 0.000 0.862 28 E CB -0.332 29.346 29.700 -0.036 0.000 0.799 28 E HN 0.255 nan 8.360 nan 0.000 0.518 29 V N 3.529 123.395 119.914 -0.080 0.000 2.455 29 V HA 0.145 4.264 4.120 -0.001 0.000 0.273 29 V C -1.989 174.091 176.094 -0.024 0.000 1.045 29 V CA -1.614 60.653 62.300 -0.056 0.000 0.976 29 V CB 0.543 32.306 31.823 -0.100 0.000 0.993 29 V HN 0.145 nan 8.190 nan 0.000 0.475 30 P HA 0.019 nan 4.420 nan 0.000 0.264 30 P C 0.729 178.040 177.300 0.018 0.000 1.183 30 P CA -0.101 63.002 63.100 0.006 0.000 0.763 30 P CB 0.382 32.087 31.700 0.009 0.000 0.807 31 K N 1.142 121.546 120.400 0.007 0.000 2.362 31 K HA -0.121 4.199 4.320 -0.001 0.000 0.200 31 K C 1.451 178.056 176.600 0.009 0.000 1.046 31 K CA 1.638 57.932 56.287 0.012 0.000 0.952 31 K CB -0.480 32.022 32.500 0.003 0.000 0.753 31 K HN 0.376 nan 8.250 nan 0.000 0.466 32 S N 0.979 116.679 115.700 0.001 0.000 2.447 32 S HA -0.052 4.418 4.470 -0.001 0.000 0.233 32 S C 1.603 176.180 174.600 -0.038 0.000 1.006 32 S CA 0.411 58.602 58.200 -0.015 0.000 0.957 32 S CB -0.081 63.112 63.200 -0.013 0.000 0.773 32 S HN 0.235 nan 8.310 nan 0.000 0.507 33 K N 1.966 122.353 120.400 -0.021 0.000 2.211 33 K HA 0.180 4.499 4.320 -0.001 0.000 0.203 33 K C 2.356 178.745 176.600 -0.351 0.000 1.050 33 K CA 1.145 57.382 56.287 -0.083 0.000 0.945 33 K CB -0.971 31.591 32.500 0.104 0.000 0.732 33 K HN 0.535 nan 8.250 nan 0.000 0.451 34 A N 1.511 124.187 122.820 -0.241 0.000 1.969 34 A HA -0.133 4.187 4.320 -0.001 0.000 0.218 34 A C 2.183 179.639 177.584 -0.212 0.000 1.169 34 A CA 1.008 52.856 52.037 -0.314 0.000 0.635 34 A CB -0.439 18.565 19.000 0.006 0.000 0.810 34 A HN 0.218 nan 8.150 nan 0.000 0.445 35 L N 0.063 121.207 121.223 -0.130 0.000 1.976 35 L HA -0.154 4.186 4.340 -0.001 0.000 0.209 35 L C 2.291 179.093 176.870 -0.113 0.000 1.071 35 L CA 2.913 57.700 54.840 -0.089 0.000 0.746 35 L CB -0.807 41.216 42.059 -0.060 0.000 0.890 35 L HN 0.450 nan 8.230 nan 0.000 0.432 36 E N -0.213 119.909 120.200 -0.130 0.000 2.077 36 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 36 E C 2.050 178.557 176.600 -0.154 0.000 0.989 36 E CA 1.562 57.892 56.400 -0.117 0.000 0.800 36 E CB -0.431 29.213 29.700 -0.092 0.000 0.746 36 E HN 0.573 nan 8.360 nan 0.000 0.452 37 A N -0.425 122.244 122.820 -0.252 0.000 1.902 37 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 37 A C 2.463 179.904 177.584 -0.240 0.000 1.181 37 A CA 2.168 54.057 52.037 -0.246 0.000 0.623 37 A CB -1.094 17.587 19.000 -0.531 0.000 0.818 37 A HN 0.375 nan 8.150 nan 0.000 0.443 38 T N -0.107 114.348 114.554 -0.165 0.000 2.821 38 T HA -0.105 4.244 4.350 -0.001 0.000 0.267 38 T C 1.912 176.493 174.700 -0.199 0.000 1.046 38 T CA 1.569 63.570 62.100 -0.164 0.000 1.139 38 T CB -0.168 68.723 68.868 0.039 0.000 0.871 38 T HN 0.514 nan 8.240 nan 0.000 0.454 39 K N 0.758 121.080 120.400 -0.130 0.000 2.026 39 K HA 0.013 4.333 4.320 -0.001 0.000 0.208 39 K C 2.247 178.785 176.600 -0.102 0.000 1.048 39 K CA 1.057 57.289 56.287 -0.091 0.000 0.929 39 K CB -0.385 32.076 32.500 -0.064 0.000 0.713 39 K HN 0.305 nan 8.250 nan 0.000 0.439 40 L N 0.435 121.580 121.223 -0.131 0.000 2.083 40 L HA -0.179 4.161 4.340 -0.001 0.000 0.209 40 L C 2.595 179.388 176.870 -0.128 0.000 1.083 40 L CA 0.992 55.772 54.840 -0.101 0.000 0.752 40 L CB -0.579 41.433 42.059 -0.079 0.000 0.899 40 L HN 0.210 nan 8.230 nan 0.000 0.433 41 A N 0.497 123.109 122.820 -0.347 0.000 1.877 41 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 41 A C 2.203 179.778 177.584 -0.015 0.000 1.186 41 A CA 1.609 53.384 52.037 -0.437 0.000 0.620 41 A CB -0.661 17.355 19.000 -1.640 0.000 0.822 41 A HN 0.347 nan 8.150 nan 0.000 0.443 42 I N -0.826 119.709 120.570 -0.059 0.000 2.226 42 I HA -0.228 3.942 4.170 -0.001 0.000 0.245 42 I C 2.533 178.695 176.117 0.075 0.000 1.100 42 I CA 1.725 63.062 61.300 0.062 0.000 1.374 42 I CB -0.295 37.728 38.000 0.038 0.000 1.057 42 I HN 0.340 nan 8.210 nan 0.000 0.413 43 E N 1.365 121.585 120.200 0.034 0.000 2.110 43 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 43 E C 2.052 178.688 176.600 0.060 0.000 0.988 43 E CA 1.513 57.937 56.400 0.041 0.000 0.804 43 E CB -0.131 29.580 29.700 0.017 0.000 0.745 43 E HN 0.441 nan 8.360 nan 0.000 0.458 44 A N -1.143 121.723 122.820 0.077 0.000 2.119 44 A HA 0.287 4.607 4.320 -0.001 0.000 0.216 44 A C 1.800 179.394 177.584 0.017 0.000 1.152 44 A CA 1.251 53.334 52.037 0.076 0.000 0.708 44 A CB -0.275 18.810 19.000 0.142 0.000 0.805 44 A HN 0.462 nan 8.150 nan 0.000 0.460 45 G N -2.676 106.154 108.800 0.051 0.000 2.205 45 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.180 45 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.180 45 G C -0.005 174.873 174.900 -0.037 0.000 1.004 45 G CA -0.300 44.783 45.100 -0.028 0.000 0.670 45 G HN 0.238 nan 8.290 nan 0.000 0.496 46 F N 1.214 121.188 119.950 0.041 0.000 2.529 46 F HA 0.527 5.054 4.527 -0.001 0.000 0.365 46 F C 1.788 177.687 175.800 0.165 0.000 1.102 46 F CA 0.168 58.231 58.000 0.104 0.000 1.271 46 F CB 0.824 39.865 39.000 0.069 0.000 1.120 46 F HN -0.093 nan 8.300 nan 0.000 0.579 47 R N 0.646 121.398 120.500 0.420 0.000 2.350 47 R HA 0.033 4.372 4.340 -0.001 0.000 0.199 47 R C -0.028 176.562 176.300 0.483 0.000 0.876 47 R CA -0.031 56.302 56.100 0.388 0.000 1.062 47 R CB -0.339 30.167 30.300 0.344 0.000 1.263 47 R HN 0.676 nan 8.270 nan 0.000 0.641 48 H N 1.373 120.683 119.070 0.400 0.000 2.742 48 H HA 0.359 4.914 4.556 -0.001 0.000 0.302 48 H C -0.555 175.046 175.328 0.455 0.000 1.069 48 H CA -0.024 56.284 56.048 0.433 0.000 1.446 48 H CB 0.290 30.227 29.762 0.292 0.000 1.462 48 H HN -0.066 nan 8.280 nan 0.000 0.499 49 I N 4.979 125.978 120.570 0.715 0.000 2.436 49 I HA 0.106 4.275 4.170 -0.001 0.000 0.289 49 I C -0.799 175.568 176.117 0.416 0.000 1.010 49 I CA -0.646 60.987 61.300 0.555 0.000 1.098 49 I CB 1.965 40.300 38.000 0.558 0.000 1.266 49 I HN 0.669 nan 8.210 nan 0.000 0.434 50 D N 4.432 125.005 120.400 0.289 0.000 2.344 50 D HA 0.569 5.209 4.640 -0.001 0.000 0.239 50 D C -0.634 175.786 176.300 0.200 0.000 1.064 50 D CA 0.046 54.154 54.000 0.179 0.000 0.829 50 D CB 1.453 42.357 40.800 0.173 0.000 1.129 50 D HN 0.459 nan 8.370 nan 0.000 0.506 51 S N 2.179 117.936 115.700 0.095 0.000 2.998 51 S HA 0.972 5.441 4.470 -0.001 0.000 0.321 51 S C -1.752 172.754 174.600 -0.157 0.000 1.171 51 S CA -0.070 58.270 58.200 0.234 0.000 0.882 51 S CB 1.067 64.491 63.200 0.373 0.000 1.301 51 S HN 0.814 nan 8.310 nan 0.000 0.629 52 A N -0.191 122.429 122.820 -0.333 0.000 2.569 52 A HA 0.517 4.837 4.320 -0.001 0.000 0.292 52 A C -0.204 177.256 177.584 -0.207 0.000 1.032 52 A CA 0.013 51.766 52.037 -0.475 0.000 0.669 52 A CB -0.137 18.174 19.000 -1.148 0.000 1.290 52 A HN 1.054 nan 8.150 nan 0.000 0.422 53 H N 0.794 119.824 119.070 -0.067 0.000 2.352 53 H HA -0.131 4.424 4.556 -0.001 0.000 0.299 53 H C 1.552 176.831 175.328 -0.082 0.000 1.097 53 H CA 2.845 58.899 56.048 0.009 0.000 1.311 53 H CB 0.103 29.935 29.762 0.117 0.000 1.377 53 H HN 0.567 nan 8.280 nan 0.000 0.504 54 L N -0.203 120.854 121.223 -0.275 0.000 2.187 54 L HA -0.195 4.145 4.340 -0.001 0.000 0.213 54 L C 1.223 177.993 176.870 -0.167 0.000 1.100 54 L CA 1.377 55.933 54.840 -0.473 0.000 0.765 54 L CB -0.671 40.906 42.059 -0.802 0.000 0.904 54 L HN 0.338 nan 8.230 nan 0.000 0.437 55 Y N -0.780 119.476 120.300 -0.073 0.000 2.583 55 Y HA 0.079 4.628 4.550 -0.001 0.000 0.293 55 Y C 1.505 177.408 175.900 0.005 0.000 1.157 55 Y CA -0.143 58.007 58.100 0.084 0.000 1.315 55 Y CB -1.500 37.088 38.460 0.214 0.000 1.021 55 Y HN 0.382 nan 8.280 nan 0.000 0.536 56 N N 1.581 120.297 118.700 0.028 0.000 2.716 56 N HA -0.259 4.480 4.740 -0.001 0.000 0.250 56 N C -0.157 175.375 175.510 0.037 0.000 1.033 56 N CA 1.004 54.037 53.050 -0.028 0.000 0.727 56 N CB -1.305 37.154 38.487 -0.046 0.000 0.950 56 N HN 0.631 nan 8.380 nan 0.000 0.541 57 N N -1.937 116.818 118.700 0.091 0.000 2.082 57 N HA 0.105 4.845 4.740 -0.001 0.000 0.228 57 N C 0.755 176.330 175.510 0.109 0.000 1.341 57 N CA 0.158 53.271 53.050 0.105 0.000 0.873 57 N CB 0.001 38.579 38.487 0.152 0.000 1.137 57 N HN 0.368 nan 8.380 nan 0.000 0.505 58 E N 1.001 121.267 120.200 0.111 0.000 2.118 58 E HA -0.227 4.123 4.350 -0.001 0.000 0.195 58 E C 1.244 177.866 176.600 0.036 0.000 0.992 58 E CA 1.195 57.658 56.400 0.104 0.000 0.804 58 E CB 0.066 29.848 29.700 0.136 0.000 0.741 58 E HN 0.593 nan 8.360 nan 0.000 0.458 59 E N 0.629 120.848 120.200 0.031 0.000 2.058 59 E HA -0.273 4.076 4.350 -0.001 0.000 0.194 59 E C 1.967 178.564 176.600 -0.004 0.000 0.997 59 E CA 1.318 57.721 56.400 0.006 0.000 0.801 59 E CB 0.173 29.879 29.700 0.010 0.000 0.746 59 E HN 0.121 nan 8.360 nan 0.000 0.450 60 Q N -0.170 119.637 119.800 0.011 0.000 2.083 60 Q HA -0.060 4.280 4.340 -0.001 0.000 0.198 60 Q C 2.205 178.207 176.000 0.003 0.000 0.969 60 Q CA 1.157 56.961 55.803 0.002 0.000 0.838 60 Q CB -0.106 28.636 28.738 0.006 0.000 0.900 60 Q HN 0.163 nan 8.270 nan 0.000 0.436 61 V N 0.231 120.166 119.914 0.035 0.000 2.343 61 V HA -0.204 3.915 4.120 -0.001 0.000 0.247 61 V C 2.104 178.176 176.094 -0.036 0.000 1.051 61 V CA 1.975 64.307 62.300 0.053 0.000 1.036 61 V CB -1.287 30.634 31.823 0.163 0.000 0.654 61 V HN 0.532 nan 8.190 nan 0.000 0.451 62 G N -0.270 108.475 108.800 -0.091 0.000 2.421 62 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.216 62 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.216 62 G C 1.620 176.460 174.900 -0.100 0.000 1.171 62 G CA 0.989 45.996 45.100 -0.155 0.000 0.775 62 G HN 0.450 nan 8.290 nan 0.000 0.543 63 L N 0.700 121.886 121.223 -0.063 0.000 2.012 63 L HA -0.135 4.205 4.340 -0.001 0.000 0.210 63 L C 3.432 180.274 176.870 -0.046 0.000 1.073 63 L CA 1.250 56.061 54.840 -0.049 0.000 0.748 63 L CB -0.368 41.670 42.059 -0.035 0.000 0.891 63 L HN 0.321 nan 8.230 nan 0.000 0.431 64 A N 0.088 122.884 122.820 -0.040 0.000 1.877 64 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 64 A C 2.201 179.766 177.584 -0.032 0.000 1.186 64 A CA 1.612 53.629 52.037 -0.034 0.000 0.620 64 A CB -0.693 18.290 19.000 -0.028 0.000 0.822 64 A HN 0.352 nan 8.150 nan 0.000 0.443 65 I N -0.810 119.737 120.570 -0.038 0.000 2.163 65 I HA -0.294 3.876 4.170 -0.001 0.000 0.243 65 I C 2.777 178.865 176.117 -0.047 0.000 1.085 65 I CA 1.579 62.856 61.300 -0.037 0.000 1.347 65 I CB -0.335 37.619 38.000 -0.076 0.000 1.044 65 I HN 0.288 nan 8.210 nan 0.000 0.408 66 R N -0.151 120.309 120.500 -0.067 0.000 2.115 66 R HA -0.131 4.209 4.340 -0.001 0.000 0.230 66 R C 2.517 178.793 176.300 -0.040 0.000 1.111 66 R CA 1.438 57.501 56.100 -0.061 0.000 0.976 66 R CB -0.393 29.865 30.300 -0.070 0.000 0.870 66 R HN 0.273 nan 8.270 nan 0.000 0.445 67 S N 0.647 116.326 115.700 -0.035 0.000 2.383 67 S HA -0.086 4.383 4.470 -0.001 0.000 0.227 67 S C 1.731 176.320 174.600 -0.020 0.000 1.026 67 S CA 1.119 59.303 58.200 -0.027 0.000 0.981 67 S CB 0.106 63.289 63.200 -0.027 0.000 0.818 67 S HN 0.114 nan 8.310 nan 0.000 0.472 68 K N 0.829 121.219 120.400 -0.016 0.000 2.217 68 K HA 0.167 4.486 4.320 -0.001 0.000 0.202 68 K C 1.914 178.513 176.600 -0.003 0.000 1.051 68 K CA 0.646 56.930 56.287 -0.006 0.000 0.952 68 K CB -0.410 32.092 32.500 0.004 0.000 0.736 68 K HN 0.489 nan 8.250 nan 0.000 0.453 69 I N 0.747 121.311 120.570 -0.010 0.000 2.286 69 I HA -0.194 3.976 4.170 -0.001 0.000 0.245 69 I C 2.361 178.471 176.117 -0.012 0.000 1.104 69 I CA 0.888 62.182 61.300 -0.010 0.000 1.397 69 I CB -0.313 37.675 38.000 -0.021 0.000 1.072 69 I HN -0.009 nan 8.210 nan 0.000 0.417 70 A N 1.263 124.074 122.820 -0.016 0.000 1.933 70 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 70 A C 1.755 179.332 177.584 -0.011 0.000 1.175 70 A CA 2.146 54.174 52.037 -0.015 0.000 0.628 70 A CB -0.643 18.346 19.000 -0.019 0.000 0.814 70 A HN 0.597 nan 8.150 nan 0.000 0.444 71 D N -2.516 117.878 120.400 -0.009 0.000 2.340 71 D HA 0.299 4.938 4.640 -0.001 0.000 0.220 71 D C 1.117 177.414 176.300 -0.004 0.000 1.039 71 D CA 0.898 54.894 54.000 -0.007 0.000 0.866 71 D CB -0.455 40.341 40.800 -0.007 0.000 0.913 71 D HN 0.766 nan 8.370 nan 0.000 0.523 72 G N -0.399 108.399 108.800 -0.004 0.000 2.176 72 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.253 72 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.253 72 G C 1.332 176.231 174.900 -0.001 0.000 0.979 72 G CA 0.466 45.564 45.100 -0.003 0.000 0.641 72 G HN 0.322 nan 8.290 nan 0.000 0.530 73 S N -1.154 114.548 115.700 0.004 0.000 2.368 73 S HA 0.230 4.700 4.470 -0.001 0.000 0.225 73 S C 1.177 175.785 174.600 0.014 0.000 1.030 73 S CA 1.637 59.844 58.200 0.011 0.000 0.999 73 S CB -0.094 63.116 63.200 0.017 0.000 0.844 73 S HN 1.811 nan 8.310 nan 0.000 0.459 74 V N -1.708 118.215 119.914 0.015 0.000 3.147 74 V HA 0.621 4.741 4.120 -0.001 0.000 0.306 74 V C -1.321 174.781 176.094 0.014 0.000 1.209 74 V CA -1.425 60.886 62.300 0.019 0.000 1.023 74 V CB 2.069 33.920 31.823 0.046 0.000 1.059 74 V HN -0.030 nan 8.190 nan 0.000 0.435 75 K N 0.591 121.001 120.400 0.016 0.000 2.123 75 K HA 0.552 4.872 4.320 -0.001 0.000 0.248 75 K C 0.672 177.293 176.600 0.035 0.000 0.969 75 K CA -0.934 55.364 56.287 0.019 0.000 0.882 75 K CB 1.780 34.290 32.500 0.017 0.000 1.080 75 K HN 0.736 nan 8.250 nan 0.000 0.441 76 R N 1.650 122.168 120.500 0.030 0.000 2.117 76 R HA -0.183 4.157 4.340 -0.001 0.000 0.243 76 R C 0.996 177.353 176.300 0.094 0.000 1.143 76 R CA 1.902 58.021 56.100 0.031 0.000 0.968 76 R CB -0.217 30.085 30.300 0.003 0.000 0.863 76 R HN 0.620 nan 8.270 nan 0.000 0.444 77 E N 0.248 120.513 120.200 0.110 0.000 2.265 77 E HA -0.123 4.226 4.350 -0.001 0.000 0.196 77 E C 1.008 177.688 176.600 0.133 0.000 0.996 77 E CA 1.375 57.856 56.400 0.136 0.000 0.832 77 E CB -0.065 29.694 29.700 0.099 0.000 0.756 77 E HN 0.420 nan 8.360 nan 0.000 0.491 78 D N -0.471 119.993 120.400 0.106 0.000 2.354 78 D HA 0.017 4.657 4.640 -0.001 0.000 0.209 78 D C 0.176 176.582 176.300 0.177 0.000 1.015 78 D CA 0.174 54.242 54.000 0.113 0.000 0.867 78 D CB 0.467 41.297 40.800 0.050 0.000 0.933 78 D HN 0.111 nan 8.370 nan 0.000 0.520 79 I N 1.022 121.699 120.570 0.179 0.000 2.396 79 I HA 0.165 4.335 4.170 -0.001 0.000 0.292 79 I C -0.258 176.031 176.117 0.287 0.000 0.999 79 I CA -0.603 60.835 61.300 0.229 0.000 1.310 79 I CB 0.776 38.872 38.000 0.161 0.000 1.404 79 I HN -0.205 nan 8.210 nan 0.000 0.496 80 F N 8.305 128.371 119.950 0.194 0.000 2.325 80 F HA 0.314 4.841 4.527 -0.001 0.000 0.369 80 F C -0.789 175.121 175.800 0.183 0.000 1.095 80 F CA -0.708 57.374 58.000 0.138 0.000 1.082 80 F CB 0.561 39.580 39.000 0.031 0.000 1.289 80 F HN 0.346 nan 8.300 nan 0.000 0.462 81 Y N 4.791 125.023 120.300 -0.113 0.000 2.328 81 Y HA 0.519 5.069 4.550 -0.001 0.000 0.337 81 Y C -0.506 175.347 175.900 -0.079 0.000 1.008 81 Y CA -0.519 57.583 58.100 0.003 0.000 1.129 81 Y CB 1.242 39.692 38.460 -0.016 0.000 1.185 81 Y HN 0.466 nan 8.280 nan 0.000 0.476 82 T N 5.122 119.187 114.554 -0.815 0.000 2.794 82 T HA 0.433 4.783 4.350 -0.001 0.000 0.280 82 T C -0.714 173.535 174.700 -0.753 0.000 0.987 82 T CA -0.545 61.233 62.100 -0.536 0.000 0.993 82 T CB 1.216 70.035 68.868 -0.081 0.000 0.939 82 T HN 0.621 nan 8.240 nan 0.000 0.449 83 S N 2.339 117.889 115.700 -0.250 0.000 2.726 83 S HA 0.762 5.232 4.470 -0.001 0.000 0.308 83 S C -1.335 173.295 174.600 0.049 0.000 1.115 83 S CA -0.862 57.349 58.200 0.018 0.000 0.965 83 S CB 0.868 64.264 63.200 0.326 0.000 1.145 83 S HN 0.620 nan 8.310 nan 0.000 0.532 84 K N 1.190 121.573 120.400 -0.027 0.000 2.498 84 K HA 0.430 4.750 4.320 -0.001 0.000 0.254 84 K C -1.654 174.873 176.600 -0.122 0.000 0.933 84 K CA -0.812 55.312 56.287 -0.272 0.000 0.806 84 K CB 1.878 34.098 32.500 -0.467 0.000 1.301 84 K HN 0.446 nan 8.250 nan 0.000 0.432 85 L N 3.182 124.171 121.223 -0.389 0.000 2.313 85 L HA 0.252 4.591 4.340 -0.001 0.000 0.282 85 L C -0.377 176.677 176.870 0.305 0.000 1.092 85 L CA 0.033 54.854 54.840 -0.032 0.000 0.831 85 L CB 0.248 42.194 42.059 -0.188 0.000 1.159 85 L HN 0.649 nan 8.230 nan 0.000 0.442 86 W N 5.762 127.160 121.300 0.164 0.000 2.183 86 W HA 0.139 4.798 4.660 -0.002 0.000 0.348 86 W C 0.761 177.311 176.519 0.052 0.000 1.257 86 W CA -1.043 56.390 57.345 0.146 0.000 1.324 86 W CB 1.484 31.043 29.460 0.166 0.000 1.144 86 W HN 0.635 nan 8.180 nan 0.000 0.622 87 C N 2.206 120.603 119.300 -1.505 0.000 2.422 87 C HA -0.236 4.224 4.460 -0.001 0.000 0.286 87 C C 2.292 176.784 174.990 -0.830 0.000 1.412 87 C CA 1.218 59.351 59.018 -1.474 0.000 1.786 87 C CB -1.733 25.012 27.740 -1.657 0.000 1.835 87 C HN 0.671 nan 8.230 nan 0.000 0.533 88 N N 0.347 118.800 118.700 -0.411 0.000 2.461 88 N HA -0.034 4.705 4.740 -0.001 0.000 0.188 88 N C 0.641 176.141 175.510 -0.017 0.000 1.134 88 N CA 0.622 53.616 53.050 -0.093 0.000 0.878 88 N CB -0.273 38.278 38.487 0.107 0.000 0.972 88 N HN 0.373 nan 8.380 nan 0.000 0.456 89 S N -0.638 115.063 115.700 0.001 0.000 2.843 89 S HA 0.207 4.677 4.470 -0.001 0.000 0.249 89 S C 0.517 175.222 174.600 0.175 0.000 1.047 89 S CA -0.628 57.626 58.200 0.091 0.000 1.042 89 S CB -0.227 63.039 63.200 0.109 0.000 0.936 89 S HN 0.419 nan 8.310 nan 0.000 0.531 90 H N 1.524 120.590 119.070 -0.008 0.000 2.423 90 H HA 0.110 4.666 4.556 -0.001 0.000 0.297 90 H C 0.733 176.074 175.328 0.023 0.000 1.075 90 H CA 0.364 56.413 56.048 0.003 0.000 1.342 90 H CB 0.267 30.012 29.762 -0.028 0.000 1.395 90 H HN 0.198 nan 8.280 nan 0.000 0.530 91 R N 1.630 122.217 120.500 0.145 0.000 2.538 91 R HA -0.074 4.266 4.340 -0.001 0.000 0.282 91 R C -1.792 174.552 176.300 0.073 0.000 1.009 91 R CA -1.108 55.045 56.100 0.089 0.000 1.063 91 R CB 0.161 30.500 30.300 0.065 0.000 0.945 91 R HN 0.210 nan 8.270 nan 0.000 0.414 92 P HA -0.286 nan 4.420 nan 0.000 0.217 92 P C 1.001 178.324 177.300 0.038 0.000 1.158 92 P CA 1.448 64.573 63.100 0.043 0.000 0.887 92 P CB 0.088 31.808 31.700 0.033 0.000 0.792 93 E N -0.064 120.158 120.200 0.035 0.000 2.409 93 E HA -0.122 4.227 4.350 -0.001 0.000 0.198 93 E C 1.543 178.163 176.600 0.033 0.000 1.024 93 E CA 0.994 57.411 56.400 0.029 0.000 0.861 93 E CB -0.946 28.769 29.700 0.025 0.000 0.788 93 E HN 0.329 nan 8.360 nan 0.000 0.521 94 L N 0.546 121.797 121.223 0.046 0.000 2.616 94 L HA 0.106 4.446 4.340 -0.001 0.000 0.229 94 L C 2.186 179.096 176.870 0.067 0.000 1.110 94 L CA -0.169 54.702 54.840 0.051 0.000 0.884 94 L CB 0.309 42.403 42.059 0.058 0.000 1.115 94 L HN -0.084 nan 8.230 nan 0.000 0.481 95 V N 0.356 120.315 119.914 0.075 0.000 2.270 95 V HA -0.262 3.857 4.120 -0.001 0.000 0.245 95 V C 2.667 178.817 176.094 0.094 0.000 1.043 95 V CA 1.929 64.295 62.300 0.110 0.000 1.014 95 V CB -0.471 31.411 31.823 0.098 0.000 0.645 95 V HN 0.455 nan 8.190 nan 0.000 0.447 96 R N 0.360 120.884 120.500 0.040 0.000 2.073 96 R HA -0.149 4.190 4.340 -0.001 0.000 0.234 96 R C -0.034 176.258 176.300 -0.013 0.000 1.134 96 R CA 1.980 58.078 56.100 -0.003 0.000 0.952 96 R CB -1.341 28.950 30.300 -0.014 0.000 0.850 96 R HN 0.422 nan 8.270 nan 0.000 0.433 97 P HA -0.149 nan 4.420 nan 0.000 0.216 97 P C 0.769 178.061 177.300 -0.013 0.000 1.153 97 P CA 2.064 65.161 63.100 -0.005 0.000 0.858 97 P CB -0.082 31.622 31.700 0.007 0.000 0.789 98 A N -0.735 122.092 122.820 0.011 0.000 1.902 98 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 98 A C 2.136 179.723 177.584 0.005 0.000 1.181 98 A CA 1.548 53.588 52.037 0.006 0.000 0.623 98 A CB -1.656 17.398 19.000 0.089 0.000 0.818 98 A HN 0.169 nan 8.150 nan 0.000 0.443 99 L N 0.171 121.373 121.223 -0.035 0.000 2.056 99 L HA -0.123 4.217 4.340 -0.001 0.000 0.207 99 L C 2.101 178.867 176.870 -0.174 0.000 1.078 99 L CA 2.413 57.082 54.840 -0.286 0.000 0.749 99 L CB -0.761 40.943 42.059 -0.592 0.000 0.901 99 L HN 0.525 nan 8.230 nan 0.000 0.433 100 E N -0.743 119.392 120.200 -0.108 0.000 2.110 100 E HA -0.258 4.092 4.350 -0.001 0.000 0.193 100 E C 2.283 178.856 176.600 -0.045 0.000 0.988 100 E CA 1.100 57.458 56.400 -0.071 0.000 0.804 100 E CB -0.181 29.490 29.700 -0.049 0.000 0.745 100 E HN 0.442 nan 8.360 nan 0.000 0.458 101 R N 0.550 121.028 120.500 -0.036 0.000 2.066 101 R HA -0.108 4.232 4.340 -0.001 0.000 0.232 101 R C 2.360 178.672 176.300 0.019 0.000 1.131 101 R CA 1.559 57.651 56.100 -0.013 0.000 0.955 101 R CB -0.078 30.199 30.300 -0.038 0.000 0.851 101 R HN -0.004 nan 8.270 nan 0.000 0.432 102 S N 0.993 116.709 115.700 0.026 0.000 2.359 102 S HA -0.124 4.346 4.470 -0.001 0.000 0.224 102 S C 1.880 176.497 174.600 0.029 0.000 1.035 102 S CA 1.334 59.587 58.200 0.087 0.000 1.018 102 S CB -0.212 63.069 63.200 0.135 0.000 0.876 102 S HN 0.285 nan 8.310 nan 0.000 0.448 103 L N 1.208 122.416 121.223 -0.025 0.000 2.083 103 L HA -0.140 4.200 4.340 -0.001 0.000 0.209 103 L C 2.550 179.391 176.870 -0.049 0.000 1.083 103 L CA 1.296 56.102 54.840 -0.055 0.000 0.752 103 L CB -0.432 41.583 42.059 -0.074 0.000 0.899 103 L HN 0.286 nan 8.230 nan 0.000 0.433 104 K N 0.163 120.546 120.400 -0.028 0.000 2.057 104 K HA -0.183 4.136 4.320 -0.001 0.000 0.207 104 K C 1.933 178.525 176.600 -0.014 0.000 1.049 104 K CA 1.487 57.762 56.287 -0.020 0.000 0.931 104 K CB 0.042 32.537 32.500 -0.008 0.000 0.714 104 K HN 0.276 nan 8.250 nan 0.000 0.440 105 N N 0.972 119.675 118.700 0.006 0.000 2.120 105 N HA -0.136 4.604 4.740 -0.001 0.000 0.188 105 N C 1.827 177.324 175.510 -0.021 0.000 1.024 105 N CA 1.056 54.114 53.050 0.012 0.000 0.852 105 N CB -0.189 38.332 38.487 0.055 0.000 1.003 105 N HN 0.201 nan 8.380 nan 0.000 0.424 106 L N 0.564 121.757 121.223 -0.051 0.000 2.291 106 L HA -0.011 4.328 4.340 -0.001 0.000 0.214 106 L C 0.335 177.132 176.870 -0.121 0.000 1.120 106 L CA 0.448 55.215 54.840 -0.121 0.000 0.799 106 L CB -0.231 41.704 42.059 -0.207 0.000 0.925 106 L HN 0.098 nan 8.230 nan 0.000 0.446 107 Q N 0.219 119.965 119.800 -0.090 0.000 2.475 107 Q HA -0.183 4.156 4.340 -0.001 0.000 0.280 107 Q C -0.613 175.318 176.000 -0.116 0.000 1.234 107 Q CA 0.980 56.732 55.803 -0.084 0.000 0.873 107 Q CB -1.937 26.761 28.738 -0.066 0.000 1.256 107 Q HN 0.450 nan 8.270 nan 0.000 0.475 108 L N -0.749 120.385 121.223 -0.149 0.000 2.319 108 L HA 0.361 4.701 4.340 -0.001 0.000 0.267 108 L C 1.171 177.944 176.870 -0.161 0.000 1.011 108 L CA -0.824 53.895 54.840 -0.200 0.000 0.818 108 L CB 1.112 42.991 42.059 -0.300 0.000 1.316 108 L HN -0.184 nan 8.230 nan 0.000 0.432 109 D N -0.332 119.965 120.400 -0.173 0.000 2.305 109 D HA 0.040 4.679 4.640 -0.001 0.000 0.206 109 D C -0.659 175.657 176.300 0.027 0.000 0.974 109 D CA 1.185 55.152 54.000 -0.054 0.000 0.871 109 D CB 0.351 41.165 40.800 0.024 0.000 0.947 109 D HN 0.393 nan 8.370 nan 0.000 0.516 110 Y N -1.638 118.618 120.300 -0.073 0.000 2.609 110 Y HA 0.507 5.056 4.550 -0.001 0.000 0.336 110 Y C -0.813 175.048 175.900 -0.066 0.000 1.129 110 Y CA -1.857 56.191 58.100 -0.087 0.000 1.040 110 Y CB 0.768 39.172 38.460 -0.093 0.000 1.310 110 Y HN -0.236 nan 8.280 nan 0.000 0.460 111 V N -1.127 118.868 119.914 0.135 0.000 2.713 111 V HA 0.499 4.618 4.120 -0.001 0.000 0.307 111 V C -0.314 175.849 176.094 0.115 0.000 1.052 111 V CA -0.396 61.985 62.300 0.136 0.000 0.967 111 V CB 1.830 33.733 31.823 0.132 0.000 1.019 111 V HN 0.940 nan 8.190 nan 0.000 0.459 112 D N 1.485 121.827 120.400 -0.096 0.000 2.234 112 D HA 0.194 4.834 4.640 -0.001 0.000 0.205 112 D C 0.020 176.005 176.300 -0.524 0.000 0.962 112 D CA 1.148 54.878 54.000 -0.449 0.000 0.855 112 D CB 0.240 40.423 40.800 -1.029 0.000 0.951 112 D HN 0.451 nan 8.370 nan 0.000 0.500 113 L N -0.284 120.725 121.223 -0.356 0.000 2.493 113 L HA 0.407 4.746 4.340 -0.001 0.000 0.265 113 L C -2.206 174.691 176.870 0.045 0.000 0.954 113 L CA -1.089 53.673 54.840 -0.131 0.000 0.844 113 L CB 1.659 43.693 42.059 -0.043 0.000 1.302 113 L HN -0.182 nan 8.230 nan 0.000 0.405 114 Y N 5.088 125.344 120.300 -0.073 0.000 2.350 114 Y HA 0.740 5.289 4.550 -0.000 0.000 0.338 114 Y C -1.394 174.507 175.900 0.001 0.000 0.961 114 Y CA -1.041 57.032 58.100 -0.044 0.000 1.100 114 Y CB 1.499 39.930 38.460 -0.049 0.000 1.179 114 Y HN 0.558 nan 8.280 nan 0.000 0.454 115 L N 6.562 127.632 121.223 -0.254 0.000 2.334 115 L HA 0.536 4.876 4.340 -0.001 0.000 0.276 115 L C -0.393 176.318 176.870 -0.264 0.000 1.014 115 L CA -1.113 53.620 54.840 -0.178 0.000 0.815 115 L CB 2.119 44.120 42.059 -0.097 0.000 1.268 115 L HN 0.519 nan 8.230 nan 0.000 0.428 116 I N 1.787 122.299 120.570 -0.097 0.000 2.505 116 I HA -0.055 4.114 4.170 -0.001 0.000 0.287 116 I C 1.302 177.513 176.117 0.157 0.000 1.104 116 I CA 0.224 61.530 61.300 0.009 0.000 1.387 116 I CB 0.506 38.543 38.000 0.061 0.000 1.404 116 I HN 0.710 nan 8.210 nan 0.000 0.528 117 H N 5.870 125.038 119.070 0.163 0.000 2.357 117 H HA -0.011 4.544 4.556 -0.000 0.000 0.301 117 H C -0.274 175.309 175.328 0.425 0.000 1.082 117 H CA 1.021 57.242 56.048 0.290 0.000 1.342 117 H CB 0.482 30.511 29.762 0.444 0.000 1.389 117 H HN 0.513 nan 8.280 nan 0.000 0.511 118 F N -0.707 119.415 119.950 0.286 0.000 2.622 118 F HA 0.241 4.767 4.527 -0.001 0.000 0.318 118 F C -2.288 173.528 175.800 0.026 0.000 1.135 118 F CA -2.412 55.637 58.000 0.082 0.000 1.015 118 F CB 1.719 40.604 39.000 -0.193 0.000 1.275 118 F HN -0.184 nan 8.300 nan 0.000 0.457 119 P HA -0.009 nan 4.420 nan 0.000 0.237 119 P C -0.068 177.025 177.300 -0.345 0.000 1.178 119 P CA 0.770 63.553 63.100 -0.529 0.000 0.766 119 P CB 0.320 31.403 31.700 -1.028 0.000 0.876 120 V N 0.916 120.591 119.914 -0.399 0.000 2.432 120 V HA 0.152 4.272 4.120 -0.001 0.000 0.275 120 V C 0.647 176.633 176.094 -0.180 0.000 1.043 120 V CA -0.114 62.080 62.300 -0.177 0.000 0.925 120 V CB 1.055 32.875 31.823 -0.004 0.000 0.985 120 V HN 0.005 nan 8.190 nan 0.000 0.466 121 S N 4.042 119.694 115.700 -0.080 0.000 2.562 121 S HA 0.656 5.126 4.470 -0.001 0.000 0.275 121 S C -0.095 174.486 174.600 -0.031 0.000 1.281 121 S CA -0.587 57.493 58.200 -0.200 0.000 1.045 121 S CB 1.638 64.855 63.200 0.027 0.000 0.962 121 S HN 0.801 nan 8.310 nan 0.000 0.503 122 V N -0.047 119.780 119.914 -0.144 0.000 3.046 122 V HA 0.651 4.771 4.120 -0.001 0.000 0.316 122 V C -0.489 175.591 176.094 -0.024 0.000 1.104 122 V CA -1.379 60.913 62.300 -0.014 0.000 1.006 122 V CB 1.167 32.987 31.823 -0.005 0.000 1.058 122 V HN 0.539 nan 8.190 nan 0.000 0.440 123 K N 2.173 122.576 120.400 0.004 0.000 2.489 123 K HA 0.290 4.609 4.320 -0.001 0.000 0.278 123 K C -2.456 174.156 176.600 0.019 0.000 1.000 123 K CA -1.220 55.076 56.287 0.015 0.000 1.012 123 K CB 0.077 32.585 32.500 0.014 0.000 0.903 123 K HN 0.589 nan 8.250 nan 0.000 0.485 124 P HA 0.201 nan 4.420 nan 0.000 0.269 124 P C -0.031 177.296 177.300 0.046 0.000 1.209 124 P CA 0.067 63.190 63.100 0.037 0.000 0.776 124 P CB 0.747 32.469 31.700 0.036 0.000 0.876 125 G N 1.048 109.884 108.800 0.060 0.000 2.368 125 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.302 125 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.302 125 G C 0.198 175.149 174.900 0.086 0.000 1.329 125 G CA -0.491 44.646 45.100 0.062 0.000 0.935 125 G HN 0.280 nan 8.290 nan 0.000 0.590 126 E N -0.196 120.052 120.200 0.080 0.000 2.106 126 E HA -0.062 4.288 4.350 -0.001 0.000 0.192 126 E C 1.115 177.784 176.600 0.116 0.000 0.984 126 E CA 1.076 57.534 56.400 0.097 0.000 0.806 126 E CB 0.047 29.791 29.700 0.074 0.000 0.750 126 E HN 0.468 nan 8.360 nan 0.000 0.458 127 E N 0.876 121.134 120.200 0.096 0.000 2.351 127 E HA -0.025 4.325 4.350 -0.001 0.000 0.266 127 E C 1.189 177.882 176.600 0.155 0.000 1.031 127 E CA -0.041 56.417 56.400 0.098 0.000 0.911 127 E CB 0.942 30.684 29.700 0.069 0.000 0.986 127 E HN -0.078 nan 8.360 nan 0.000 0.446 128 V N 3.272 123.286 119.914 0.167 0.000 2.515 128 V HA 0.010 4.129 4.120 -0.001 0.000 0.250 128 V C 1.099 177.451 176.094 0.430 0.000 1.058 128 V CA 1.138 63.616 62.300 0.297 0.000 1.064 128 V CB -0.476 31.348 31.823 0.003 0.000 0.675 128 V HN 0.597 nan 8.190 nan 0.000 0.461 129 I N 3.475 124.184 120.570 0.232 0.000 2.595 129 I HA 0.372 4.541 4.170 -0.001 0.000 0.275 129 I C -2.640 173.525 176.117 0.080 0.000 1.092 129 I CA -1.781 59.643 61.300 0.206 0.000 1.145 129 I CB 1.808 39.900 38.000 0.153 0.000 1.276 129 I HN 0.164 nan 8.210 nan 0.000 0.497 130 P HA 0.240 nan 4.420 nan 0.000 0.271 130 P C -0.949 176.321 177.300 -0.051 0.000 1.216 130 P CA -0.154 62.951 63.100 0.008 0.000 0.771 130 P CB 1.084 32.789 31.700 0.008 0.000 0.864 131 K N 1.671 122.047 120.400 -0.039 0.000 2.426 131 K HA 0.330 4.650 4.320 -0.001 0.000 0.251 131 K C -0.141 176.438 176.600 -0.036 0.000 0.941 131 K CA -0.805 55.447 56.287 -0.057 0.000 0.808 131 K CB 1.633 34.106 32.500 -0.045 0.000 1.265 131 K HN 0.462 nan 8.250 nan 0.000 0.432 132 D N 0.620 120.997 120.400 -0.038 0.000 2.506 132 D HA 0.093 4.732 4.640 -0.001 0.000 0.272 132 D C -0.491 175.800 176.300 -0.015 0.000 1.214 132 D CA -0.479 53.508 54.000 -0.021 0.000 1.067 132 D CB 0.350 41.140 40.800 -0.018 0.000 1.117 132 D HN 0.263 nan 8.370 nan 0.000 0.578 133 E N -0.473 119.723 120.200 -0.008 0.000 2.384 133 E HA 0.244 4.594 4.350 -0.001 0.000 0.266 133 E C 0.069 176.665 176.600 -0.007 0.000 1.012 133 E CA -0.096 56.301 56.400 -0.006 0.000 0.901 133 E CB 0.047 29.746 29.700 -0.002 0.000 0.967 133 E HN 0.436 nan 8.360 nan 0.000 0.435 134 N N 1.497 120.193 118.700 -0.007 0.000 2.949 134 N HA -0.151 4.589 4.740 -0.001 0.000 0.192 134 N C 0.754 176.257 175.510 -0.012 0.000 0.979 134 N CA 0.827 53.872 53.050 -0.008 0.000 1.027 134 N CB -1.186 37.298 38.487 -0.005 0.000 0.992 134 N HN 0.797 nan 8.380 nan 0.000 0.567 135 G N 1.344 110.134 108.800 -0.017 0.000 2.143 135 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.248 135 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.248 135 G C -0.142 174.734 174.900 -0.040 0.000 0.991 135 G CA 0.982 46.067 45.100 -0.024 0.000 0.689 135 G HN 0.660 nan 8.290 nan 0.000 0.522 136 K N 0.670 121.045 120.400 -0.043 0.000 2.258 136 K HA 0.560 4.880 4.320 -0.001 0.000 0.284 136 K C 1.002 177.523 176.600 -0.132 0.000 1.051 136 K CA -0.947 55.304 56.287 -0.060 0.000 0.923 136 K CB 0.251 32.737 32.500 -0.023 0.000 1.046 136 K HN 0.235 nan 8.250 nan 0.000 0.474 137 I N 5.490 125.918 120.570 -0.236 0.000 2.752 137 I HA -0.100 4.069 4.170 -0.001 0.000 0.289 137 I C 0.157 175.928 176.117 -0.576 0.000 1.197 137 I CA 0.140 61.172 61.300 -0.445 0.000 1.432 137 I CB 0.320 37.917 38.000 -0.672 0.000 1.359 137 I HN 0.476 nan 8.210 nan 0.000 0.571 138 L N 7.657 128.651 121.223 -0.381 0.000 2.295 138 L HA 0.301 4.640 4.340 -0.001 0.000 0.288 138 L C -0.330 176.391 176.870 -0.248 0.000 1.079 138 L CA -0.238 54.461 54.840 -0.235 0.000 0.830 138 L CB -0.261 41.743 42.059 -0.092 0.000 1.200 138 L HN 0.362 nan 8.230 nan 0.000 0.438 139 F N 1.338 121.319 119.950 0.051 0.000 2.370 139 F HA 0.358 4.883 4.527 -0.002 0.000 0.324 139 F C 0.507 176.320 175.800 0.021 0.000 1.116 139 F CA -0.423 57.605 58.000 0.046 0.000 1.123 139 F CB 0.877 39.910 39.000 0.054 0.000 1.238 139 F HN 0.364 nan 8.300 nan 0.000 0.536 140 D N -0.612 119.920 120.400 0.220 0.000 2.575 140 D HA 0.352 4.992 4.640 -0.001 0.000 0.236 140 D C -1.235 175.120 176.300 0.092 0.000 1.075 140 D CA -0.443 53.626 54.000 0.114 0.000 0.860 140 D CB 1.753 42.592 40.800 0.064 0.000 1.475 140 D HN 0.383 nan 8.370 nan 0.000 0.474 141 T N 1.929 116.521 114.554 0.063 0.000 2.738 141 T HA 0.511 4.860 4.350 -0.001 0.000 0.298 141 T C -0.545 174.178 174.700 0.039 0.000 0.962 141 T CA -0.453 61.671 62.100 0.039 0.000 0.972 141 T CB 0.517 69.400 68.868 0.026 0.000 0.928 141 T HN 0.153 nan 8.240 nan 0.000 0.474 142 V N 2.930 122.869 119.914 0.042 0.000 2.709 142 V HA 0.341 4.461 4.120 -0.001 0.000 0.308 142 V C -0.288 175.820 176.094 0.023 0.000 1.062 142 V CA -1.187 61.143 62.300 0.049 0.000 0.901 142 V CB 2.222 34.103 31.823 0.098 0.000 1.003 142 V HN 0.731 nan 8.190 nan 0.000 0.425 143 D N 3.198 123.608 120.400 0.017 0.000 2.346 143 D HA 0.175 4.815 4.640 -0.001 0.000 0.260 143 D C 1.048 177.352 176.300 0.007 0.000 1.252 143 D CA 0.177 54.179 54.000 0.003 0.000 0.895 143 D CB 1.088 41.895 40.800 0.012 0.000 1.097 143 D HN 0.481 nan 8.370 nan 0.000 0.489 144 L N 2.982 124.192 121.223 -0.021 0.000 2.187 144 L HA -0.215 4.125 4.340 -0.001 0.000 0.213 144 L C 2.316 179.232 176.870 0.078 0.000 1.100 144 L CA 0.579 55.411 54.840 -0.014 0.000 0.765 144 L CB -0.193 41.822 42.059 -0.074 0.000 0.904 144 L HN 0.559 nan 8.230 nan 0.000 0.437 145 C N -0.548 118.793 119.300 0.068 0.000 2.440 145 C HA -0.109 4.350 4.460 -0.001 0.000 0.278 145 C C 3.086 178.164 174.990 0.146 0.000 1.295 145 C CA 0.708 59.800 59.018 0.122 0.000 1.738 145 C CB -0.933 26.849 27.740 0.070 0.000 1.987 145 C HN 0.625 nan 8.230 nan 0.000 0.492 146 A N 0.286 123.158 122.820 0.087 0.000 1.898 146 A HA -0.142 4.177 4.320 -0.001 0.000 0.216 146 A C 2.186 179.815 177.584 0.075 0.000 1.181 146 A CA 2.362 54.441 52.037 0.071 0.000 0.620 146 A CB -1.039 17.988 19.000 0.046 0.000 0.819 146 A HN 0.547 nan 8.150 nan 0.000 0.442 147 T N -1.213 113.386 114.554 0.074 0.000 2.684 147 T HA -0.207 4.143 4.350 -0.001 0.000 0.267 147 T C 1.631 176.395 174.700 0.108 0.000 1.036 147 T CA 1.232 63.365 62.100 0.055 0.000 1.148 147 T CB -0.384 68.460 68.868 -0.040 0.000 0.863 147 T HN 0.693 nan 8.240 nan 0.000 0.436 148 W N 2.049 123.343 121.300 -0.010 0.000 2.338 148 W HA -0.151 4.508 4.660 -0.001 0.000 0.304 148 W C 1.979 178.520 176.519 0.036 0.000 1.212 148 W CA 1.359 58.712 57.345 0.013 0.000 1.264 148 W CB -0.178 29.296 29.460 0.023 0.000 1.142 148 W HN 0.427 nan 8.180 nan 0.000 0.512 149 E N 0.218 120.450 120.200 0.055 0.000 2.097 149 E HA -0.225 4.125 4.350 -0.001 0.000 0.196 149 E C 2.336 178.879 176.600 -0.095 0.000 1.000 149 E CA 1.600 57.978 56.400 -0.037 0.000 0.804 149 E CB -0.437 29.281 29.700 0.031 0.000 0.740 149 E HN 0.253 nan 8.360 nan 0.000 0.454 150 A N 0.679 123.465 122.820 -0.057 0.000 1.968 150 A HA -0.097 4.223 4.320 -0.001 0.000 0.217 150 A C 2.444 179.975 177.584 -0.087 0.000 1.169 150 A CA 0.842 52.852 52.037 -0.046 0.000 0.638 150 A CB -0.357 18.643 19.000 0.000 0.000 0.812 150 A HN 0.107 nan 8.150 nan 0.000 0.446 151 V N 0.252 120.063 119.914 -0.171 0.000 2.358 151 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 151 V C 2.333 178.223 176.094 -0.341 0.000 1.047 151 V CA 2.196 64.349 62.300 -0.245 0.000 1.035 151 V CB -0.860 30.726 31.823 -0.394 0.000 0.658 151 V HN 0.633 nan 8.190 nan 0.000 0.452 152 E N -0.036 119.891 120.200 -0.455 0.000 2.118 152 E HA -0.219 4.130 4.350 -0.001 0.000 0.195 152 E C 2.225 178.811 176.600 -0.024 0.000 0.992 152 E CA 0.978 57.260 56.400 -0.198 0.000 0.804 152 E CB -0.126 29.488 29.700 -0.143 0.000 0.741 152 E HN 0.478 nan 8.360 nan 0.000 0.458 153 K N 0.248 120.614 120.400 -0.058 0.000 2.211 153 K HA -0.087 4.232 4.320 -0.001 0.000 0.203 153 K C 2.151 178.730 176.600 -0.036 0.000 1.050 153 K CA 0.689 56.963 56.287 -0.022 0.000 0.945 153 K CB -0.485 31.999 32.500 -0.026 0.000 0.732 153 K HN 0.249 nan 8.250 nan 0.000 0.451 154 C N 1.195 120.455 119.300 -0.065 0.000 2.440 154 C HA -0.042 4.418 4.460 -0.001 0.000 0.278 154 C C 2.760 177.690 174.990 -0.099 0.000 1.295 154 C CA 0.490 59.459 59.018 -0.081 0.000 1.738 154 C CB -0.481 27.208 27.740 -0.084 0.000 1.987 154 C HN 0.515 nan 8.230 nan 0.000 0.492 155 K N 0.968 121.294 120.400 -0.124 0.000 2.057 155 K HA -0.144 4.175 4.320 -0.001 0.000 0.206 155 K C 1.473 178.006 176.600 -0.111 0.000 1.050 155 K CA 1.655 57.831 56.287 -0.184 0.000 0.935 155 K CB -0.199 32.068 32.500 -0.387 0.000 0.715 155 K HN 0.342 nan 8.250 nan 0.000 0.439 156 D N 0.505 120.899 120.400 -0.011 0.000 2.149 156 D HA -0.157 4.482 4.640 -0.001 0.000 0.198 156 D C 1.599 177.894 176.300 -0.009 0.000 0.990 156 D CA 1.422 55.442 54.000 0.034 0.000 0.839 156 D CB -0.106 40.733 40.800 0.065 0.000 0.948 156 D HN 0.383 nan 8.370 nan 0.000 0.460 157 A N -0.414 122.389 122.820 -0.029 0.000 2.167 157 A HA 0.347 4.666 4.320 -0.001 0.000 0.214 157 A C 1.847 179.402 177.584 -0.047 0.000 1.151 157 A CA 1.293 53.310 52.037 -0.034 0.000 0.735 157 A CB -0.176 18.801 19.000 -0.037 0.000 0.802 157 A HN 0.276 nan 8.150 nan 0.000 0.467 158 G N -1.254 107.504 108.800 -0.070 0.000 2.143 158 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.249 158 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.249 158 G C 0.729 175.580 174.900 -0.082 0.000 0.981 158 G CA 0.511 45.554 45.100 -0.096 0.000 0.665 158 G HN 0.440 nan 8.290 nan 0.000 0.528 159 L N -0.373 120.807 121.223 -0.072 0.000 2.270 159 L HA 0.469 4.808 4.340 -0.001 0.000 0.210 159 L C 1.620 178.450 176.870 -0.066 0.000 1.104 159 L CA 1.215 56.021 54.840 -0.057 0.000 0.804 159 L CB -0.007 41.991 42.059 -0.102 0.000 0.937 159 L HN 0.553 nan 8.230 nan 0.000 0.450 160 A N -0.738 122.017 122.820 -0.108 0.000 2.359 160 A HA 0.385 4.705 4.320 -0.001 0.000 0.303 160 A C 0.542 178.025 177.584 -0.168 0.000 1.066 160 A CA -0.658 51.315 52.037 -0.107 0.000 0.730 160 A CB 1.151 20.100 19.000 -0.084 0.000 1.211 160 A HN -0.038 nan 8.150 nan 0.000 0.439 161 K N 0.752 121.013 120.400 -0.232 0.000 2.057 161 K HA 0.037 4.357 4.320 -0.001 0.000 0.206 161 K C 0.252 176.660 176.600 -0.320 0.000 1.050 161 K CA 1.220 57.272 56.287 -0.392 0.000 0.935 161 K CB 0.015 32.112 32.500 -0.671 0.000 0.715 161 K HN 0.602 nan 8.250 nan 0.000 0.439 162 S N 0.215 115.778 115.700 -0.229 0.000 2.599 162 S HA 0.571 5.040 4.470 -0.001 0.000 0.287 162 S C -0.392 174.189 174.600 -0.032 0.000 1.105 162 S CA -0.948 57.202 58.200 -0.084 0.000 0.899 162 S CB 2.020 65.236 63.200 0.026 0.000 1.100 162 S HN 0.259 nan 8.310 nan 0.000 0.482 163 I N -1.225 119.358 120.570 0.021 0.000 2.730 163 I HA 1.029 5.198 4.170 -0.001 0.000 0.298 163 I C -0.001 176.285 176.117 0.283 0.000 1.089 163 I CA -0.749 60.599 61.300 0.081 0.000 1.041 163 I CB 1.926 39.850 38.000 -0.126 0.000 1.235 163 I HN 0.762 nan 8.210 nan 0.000 0.423 164 G N 3.234 112.212 108.800 0.296 0.000 2.731 164 G HA2 0.702 4.662 3.960 -0.001 0.000 0.309 164 G HA3 0.702 4.662 3.960 -0.001 0.000 0.309 164 G C -1.165 173.785 174.900 0.083 0.000 1.273 164 G CA -0.151 45.087 45.100 0.230 0.000 0.798 164 G HN 1.147 nan 8.290 nan 0.000 0.509 165 V N -3.080 116.734 119.914 -0.166 0.000 3.158 165 V HA 0.963 5.082 4.120 -0.001 0.000 0.311 165 V C -0.402 175.576 176.094 -0.193 0.000 1.181 165 V CA -0.546 61.493 62.300 -0.435 0.000 1.054 165 V CB 1.416 32.424 31.823 -1.358 0.000 1.085 165 V HN 1.438 nan 8.190 nan 0.000 0.446 166 S N 1.009 116.665 115.700 -0.074 0.000 2.536 166 S HA 0.538 5.008 4.470 -0.001 0.000 0.271 166 S C -0.177 174.692 174.600 0.448 0.000 1.134 166 S CA -0.041 58.300 58.200 0.234 0.000 0.897 166 S CB 1.036 64.416 63.200 0.299 0.000 1.094 166 S HN 1.297 nan 8.310 nan 0.000 0.473 167 N N 1.041 120.044 118.700 0.504 0.000 2.741 167 N HA -0.152 4.588 4.740 -0.001 0.000 0.250 167 N C -1.127 174.587 175.510 0.340 0.000 1.115 167 N CA 0.887 54.258 53.050 0.535 0.000 0.724 167 N CB -1.385 37.501 38.487 0.665 0.000 1.090 167 N HN 0.443 nan 8.380 nan 0.000 0.558 168 F N 1.668 121.639 119.950 0.035 0.000 2.385 168 F HA 0.285 4.812 4.527 -0.000 0.000 0.336 168 F C 1.421 177.206 175.800 -0.024 0.000 1.100 168 F CA -1.179 56.777 58.000 -0.073 0.000 1.116 168 F CB 0.741 39.696 39.000 -0.076 0.000 1.166 168 F HN 0.086 nan 8.300 nan 0.000 0.511 169 N N 1.778 120.468 118.700 -0.016 0.000 2.405 169 N HA 0.241 4.980 4.740 -0.001 0.000 0.269 169 N C 1.022 176.462 175.510 -0.117 0.000 1.249 169 N CA -0.631 52.394 53.050 -0.040 0.000 0.974 169 N CB 0.367 38.780 38.487 -0.123 0.000 1.204 169 N HN 0.581 nan 8.380 nan 0.000 0.565 170 R N -0.313 120.014 120.500 -0.289 0.000 2.083 170 R HA -0.134 4.205 4.340 -0.001 0.000 0.237 170 R C 2.057 178.095 176.300 -0.437 0.000 1.137 170 R CA 1.374 57.131 56.100 -0.572 0.000 0.951 170 R CB -0.205 29.494 30.300 -1.001 0.000 0.851 170 R HN 0.721 nan 8.270 nan 0.000 0.434 171 R N 0.416 120.702 120.500 -0.356 0.000 2.091 171 R HA -0.194 4.145 4.340 -0.001 0.000 0.238 171 R C 2.180 178.368 176.300 -0.187 0.000 1.136 171 R CA 2.182 58.130 56.100 -0.253 0.000 0.959 171 R CB -0.132 30.027 30.300 -0.235 0.000 0.856 171 R HN 0.451 nan 8.270 nan 0.000 0.437 172 Q N 0.141 119.819 119.800 -0.204 0.000 2.119 172 Q HA -0.097 4.243 4.340 -0.001 0.000 0.201 172 Q C 2.291 178.308 176.000 0.027 0.000 0.972 172 Q CA 1.375 57.057 55.803 -0.202 0.000 0.847 172 Q CB -0.020 28.407 28.738 -0.519 0.000 0.903 172 Q HN 0.375 nan 8.270 nan 0.000 0.433 173 L N 0.614 121.898 121.223 0.102 0.000 2.017 173 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 173 L C 2.175 179.097 176.870 0.086 0.000 1.073 173 L CA 1.349 56.278 54.840 0.148 0.000 0.745 173 L CB -0.389 41.833 42.059 0.271 0.000 0.894 173 L HN 0.267 nan 8.230 nan 0.000 0.432 174 E N -0.320 119.920 120.200 0.067 0.000 2.110 174 E HA -0.293 4.057 4.350 -0.001 0.000 0.193 174 E C 2.182 178.780 176.600 -0.003 0.000 0.988 174 E CA 1.414 57.850 56.400 0.061 0.000 0.804 174 E CB -0.153 29.555 29.700 0.014 0.000 0.745 174 E HN 0.424 nan 8.360 nan 0.000 0.458 175 M N 0.626 120.203 119.600 -0.038 0.000 2.108 175 M HA -0.194 4.286 4.480 -0.001 0.000 0.261 175 M C 1.796 178.065 176.300 -0.051 0.000 1.066 175 M CA 1.423 56.693 55.300 -0.050 0.000 1.107 175 M CB 0.105 32.660 32.600 -0.076 0.000 1.356 175 M HN 0.077 nan 8.290 nan 0.000 0.406 176 I N 0.463 120.983 120.570 -0.083 0.000 2.233 176 I HA -0.237 3.933 4.170 -0.001 0.000 0.243 176 I C 2.320 178.351 176.117 -0.143 0.000 1.093 176 I CA 1.369 62.554 61.300 -0.192 0.000 1.380 176 I CB -1.470 36.255 38.000 -0.459 0.000 1.067 176 I HN 0.407 nan 8.210 nan 0.000 0.413 177 L N 0.481 121.647 121.223 -0.095 0.000 2.131 177 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 177 L C 1.538 178.398 176.870 -0.018 0.000 1.092 177 L CA 1.560 56.372 54.840 -0.047 0.000 0.759 177 L CB -0.665 41.390 42.059 -0.008 0.000 0.903 177 L HN 0.357 nan 8.230 nan 0.000 0.435 178 N N -0.738 117.955 118.700 -0.012 0.000 2.336 178 N HA -0.009 4.731 4.740 -0.001 0.000 0.189 178 N C 0.373 175.882 175.510 -0.002 0.000 1.113 178 N CA -0.180 52.868 53.050 -0.003 0.000 0.858 178 N CB 0.308 38.794 38.487 -0.002 0.000 0.970 178 N HN 0.157 nan 8.380 nan 0.000 0.471 179 K N 2.656 123.055 120.400 -0.001 0.000 2.451 179 K HA 0.087 4.406 4.320 -0.001 0.000 0.280 179 K C -2.480 174.133 176.600 0.021 0.000 1.020 179 K CA -1.381 54.916 56.287 0.016 0.000 1.008 179 K CB 0.480 33.004 32.500 0.040 0.000 0.917 179 K HN -0.145 nan 8.250 nan 0.000 0.478 180 P HA 0.038 nan 4.420 nan 0.000 0.267 180 P C 0.081 177.391 177.300 0.017 0.000 1.205 180 P CA 0.484 63.591 63.100 0.012 0.000 0.765 180 P CB 0.741 32.446 31.700 0.008 0.000 0.828 181 G N 1.925 110.730 108.800 0.007 0.000 2.153 181 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.252 181 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.252 181 G C -0.006 174.895 174.900 0.002 0.000 0.994 181 G CA -0.238 44.861 45.100 -0.001 0.000 0.698 181 G HN 0.613 nan 8.290 nan 0.000 0.521 182 L N 0.089 121.327 121.223 0.025 0.000 2.578 182 L HA 0.393 4.732 4.340 -0.001 0.000 0.279 182 L C 1.476 178.336 176.870 -0.018 0.000 1.227 182 L CA 1.804 56.680 54.840 0.059 0.000 0.900 182 L CB 0.578 42.679 42.059 0.070 0.000 1.144 182 L HN 0.286 nan 8.230 nan 0.000 0.496 183 K N 3.372 123.725 120.400 -0.079 0.000 2.240 183 K HA 0.123 4.442 4.320 -0.001 0.000 0.202 183 K C -0.685 175.629 176.600 -0.477 0.000 1.053 183 K CA 0.315 56.365 56.287 -0.395 0.000 0.973 183 K CB 0.290 32.398 32.500 -0.653 0.000 0.924 183 K HN 0.590 nan 8.250 nan 0.000 0.477 184 Y N 1.401 121.820 120.300 0.198 0.000 2.373 184 Y HA 0.353 4.903 4.550 -0.001 0.000 0.336 184 Y C -0.656 175.475 175.900 0.384 0.000 0.979 184 Y CA -1.285 56.952 58.100 0.229 0.000 1.080 184 Y CB 1.474 40.033 38.460 0.166 0.000 1.190 184 Y HN -0.245 nan 8.280 nan 0.000 0.446 185 K N 3.887 124.501 120.400 0.357 0.000 2.319 185 K HA 0.221 4.541 4.320 -0.001 0.000 0.265 185 K C -2.551 174.218 176.600 0.280 0.000 1.000 185 K CA -1.552 54.858 56.287 0.205 0.000 0.943 185 K CB 0.221 32.770 32.500 0.083 0.000 0.950 185 K HN 0.306 nan 8.250 nan 0.000 0.485 186 P HA -0.092 nan 4.420 nan 0.000 0.268 186 P C 0.780 178.128 177.300 0.081 0.000 1.204 186 P CA -0.059 63.074 63.100 0.056 0.000 0.768 186 P CB 0.524 32.040 31.700 -0.307 0.000 0.842 187 V N 1.107 121.099 119.914 0.131 0.000 2.871 187 V HA -0.001 4.118 4.120 -0.001 0.000 0.256 187 V C 0.745 176.869 176.094 0.051 0.000 1.082 187 V CA 1.009 63.360 62.300 0.085 0.000 1.105 187 V CB -1.176 30.711 31.823 0.106 0.000 0.713 187 V HN 0.717 nan 8.190 nan 0.000 0.473 188 C N -0.926 118.403 119.300 0.047 0.000 3.311 188 C HA 0.764 5.224 4.460 -0.001 0.000 0.325 188 C C -1.008 173.988 174.990 0.011 0.000 1.352 188 C CA -0.760 58.282 59.018 0.041 0.000 1.308 188 C CB 1.067 28.855 27.740 0.080 0.000 1.619 188 C HN 0.382 nan 8.230 nan 0.000 0.469 189 N N 1.339 120.061 118.700 0.037 0.000 2.491 189 N HA 0.317 5.057 4.740 -0.001 0.000 0.274 189 N C -1.144 174.433 175.510 0.112 0.000 1.023 189 N CA 0.094 53.173 53.050 0.048 0.000 0.902 189 N CB 1.593 40.126 38.487 0.077 0.000 1.267 189 N HN 0.924 nan 8.380 nan 0.000 0.503 190 Q N 3.264 123.158 119.800 0.156 0.000 2.314 190 Q HA 0.500 4.839 4.340 -0.001 0.000 0.257 190 Q C -0.758 175.426 176.000 0.306 0.000 0.975 190 Q CA -0.517 55.428 55.803 0.238 0.000 0.933 190 Q CB 0.585 29.494 28.738 0.286 0.000 1.195 190 Q HN 0.484 nan 8.270 nan 0.000 0.426 191 V N 0.384 120.376 119.914 0.129 0.000 3.130 191 V HA 0.496 4.616 4.120 -0.001 0.000 0.310 191 V C -0.591 175.085 176.094 -0.697 0.000 1.158 191 V CA -1.273 60.960 62.300 -0.113 0.000 1.029 191 V CB 1.717 33.567 31.823 0.044 0.000 1.057 191 V HN 0.860 nan 8.190 nan 0.000 0.436 192 E N 0.383 119.919 120.200 -1.106 0.000 2.417 192 E HA 0.341 4.691 4.350 -0.001 0.000 0.261 192 E C -0.974 175.477 176.600 -0.248 0.000 1.000 192 E CA 0.082 55.988 56.400 -0.824 0.000 0.919 192 E CB 0.640 30.062 29.700 -0.463 0.000 0.955 192 E HN 0.957 nan 8.360 nan 0.000 0.455 193 C N 5.592 124.822 119.300 -0.116 0.000 2.871 193 C HA 0.558 5.018 4.460 -0.001 0.000 0.378 193 C C -1.746 173.265 174.990 0.035 0.000 1.052 193 C CA -0.396 58.572 59.018 -0.082 0.000 1.250 193 C CB 0.102 27.817 27.740 -0.041 0.000 1.689 193 C HN 1.049 nan 8.230 nan 0.000 0.506 194 H N 2.351 121.527 119.070 0.175 0.000 2.932 194 H HA 0.493 5.048 4.556 -0.001 0.000 0.307 194 H C -2.917 172.505 175.328 0.157 0.000 1.391 194 H CA -1.330 54.815 56.048 0.161 0.000 1.130 194 H CB 0.108 29.950 29.762 0.133 0.000 1.836 194 H HN 0.073 nan 8.280 nan 0.000 0.522 195 P HA -0.145 nan 4.420 nan 0.000 0.221 195 P C 0.410 177.864 177.300 0.257 0.000 1.145 195 P CA 1.328 64.434 63.100 0.010 0.000 0.795 195 P CB 0.008 31.568 31.700 -0.233 0.000 0.775 196 Y N -2.894 117.632 120.300 0.377 0.000 2.523 196 Y HA 0.274 4.824 4.550 -0.000 0.000 0.279 196 Y C 0.750 176.779 175.900 0.215 0.000 1.139 196 Y CA -0.326 57.944 58.100 0.284 0.000 1.296 196 Y CB -0.350 38.290 38.460 0.300 0.000 1.045 196 Y HN -0.091 nan 8.280 nan 0.000 0.538 197 F N 1.464 121.362 119.950 -0.087 0.000 3.065 197 F HA 0.197 4.724 4.527 -0.001 0.000 0.383 197 F C 0.483 176.114 175.800 -0.283 0.000 1.259 197 F CA -0.963 56.874 58.000 -0.273 0.000 1.217 197 F CB 0.152 38.894 39.000 -0.430 0.000 2.042 197 F HN -0.086 nan 8.300 nan 0.000 0.641 198 N N 0.944 119.511 118.700 -0.221 0.000 2.467 198 N HA -0.069 4.671 4.740 -0.001 0.000 0.184 198 N C 0.345 175.748 175.510 -0.177 0.000 1.106 198 N CA 0.584 53.580 53.050 -0.091 0.000 0.892 198 N CB -0.078 38.464 38.487 0.091 0.000 0.969 198 N HN 0.533 nan 8.380 nan 0.000 0.454 199 Q N -1.203 118.378 119.800 -0.365 0.000 2.481 199 Q HA -0.271 4.069 4.340 -0.001 0.000 0.272 199 Q C 0.785 176.653 176.000 -0.219 0.000 1.157 199 Q CA 0.886 56.508 55.803 -0.302 0.000 0.935 199 Q CB -1.394 27.251 28.738 -0.155 0.000 1.338 199 Q HN 0.515 nan 8.270 nan 0.000 0.494 200 R N 1.651 122.019 120.500 -0.221 0.000 2.113 200 R HA -0.141 4.199 4.340 -0.001 0.000 0.244 200 R C 1.804 177.970 176.300 -0.223 0.000 1.142 200 R CA 2.462 58.455 56.100 -0.179 0.000 0.953 200 R CB -0.098 30.111 30.300 -0.151 0.000 0.860 200 R HN 0.413 nan 8.270 nan 0.000 0.438 201 K N -0.464 119.716 120.400 -0.366 0.000 2.025 201 K HA -0.124 4.196 4.320 -0.001 0.000 0.207 201 K C 2.002 178.327 176.600 -0.457 0.000 1.049 201 K CA 1.439 57.360 56.287 -0.609 0.000 0.933 201 K CB -0.357 31.403 32.500 -1.233 0.000 0.714 201 K HN 0.122 nan 8.250 nan 0.000 0.438 202 L N 1.397 122.463 121.223 -0.261 0.000 2.093 202 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 202 L C 2.070 179.008 176.870 0.114 0.000 1.085 202 L CA 1.188 56.091 54.840 0.105 0.000 0.755 202 L CB -0.511 41.645 42.059 0.161 0.000 0.904 202 L HN 0.081 nan 8.230 nan 0.000 0.435 203 L N -0.337 120.886 121.223 -0.000 0.000 1.989 203 L HA -0.238 4.102 4.340 -0.001 0.000 0.211 203 L C 2.059 178.930 176.870 0.002 0.000 1.071 203 L CA 2.048 56.884 54.840 -0.008 0.000 0.749 203 L CB -1.118 40.905 42.059 -0.061 0.000 0.890 203 L HN 0.297 nan 8.230 nan 0.000 0.431 204 D N -1.029 119.362 120.400 -0.016 0.000 2.123 204 D HA -0.245 4.395 4.640 -0.001 0.000 0.196 204 D C 2.022 178.350 176.300 0.046 0.000 0.992 204 D CA 1.609 55.605 54.000 -0.006 0.000 0.833 204 D CB -0.372 40.413 40.800 -0.025 0.000 0.954 204 D HN 0.433 nan 8.370 nan 0.000 0.455 205 F N 1.070 121.019 119.950 -0.000 0.000 2.102 205 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 205 F C 2.294 178.114 175.800 0.033 0.000 1.105 205 F CA 1.136 59.170 58.000 0.057 0.000 1.239 205 F CB -0.370 38.735 39.000 0.174 0.000 0.991 205 F HN -0.018 nan 8.300 nan 0.000 0.474 206 C N 1.030 120.367 119.300 0.063 0.000 2.413 206 C HA -0.199 4.260 4.460 -0.001 0.000 0.276 206 C C 2.799 177.706 174.990 -0.138 0.000 1.236 206 C CA 1.539 60.529 59.018 -0.047 0.000 1.735 206 C CB -1.205 26.570 27.740 0.058 0.000 2.031 206 C HN 0.534 nan 8.230 nan 0.000 0.474 207 K N 1.407 121.751 120.400 -0.093 0.000 2.063 207 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 207 K C 2.133 178.652 176.600 -0.135 0.000 1.048 207 K CA 2.023 58.254 56.287 -0.094 0.000 0.928 207 K CB -0.260 32.200 32.500 -0.065 0.000 0.713 207 K HN 0.616 nan 8.250 nan 0.000 0.442 208 S N 0.065 115.653 115.700 -0.187 0.000 2.469 208 S HA -0.045 4.425 4.470 -0.001 0.000 0.238 208 S C 1.237 175.686 174.600 -0.251 0.000 0.998 208 S CA 0.758 58.836 58.200 -0.204 0.000 0.957 208 S CB 0.044 63.116 63.200 -0.214 0.000 0.764 208 S HN 0.199 nan 8.310 nan 0.000 0.514 209 K N 0.700 120.906 120.400 -0.324 0.000 2.414 209 K HA 0.200 4.519 4.320 -0.001 0.000 0.204 209 K C -0.098 176.406 176.600 -0.161 0.000 1.026 209 K CA 0.381 56.500 56.287 -0.279 0.000 1.108 209 K CB -0.038 32.208 32.500 -0.422 0.000 0.855 209 K HN 0.297 nan 8.250 nan 0.000 0.517 210 D N 1.029 121.352 120.400 -0.128 0.000 2.800 210 D HA -0.178 4.462 4.640 -0.001 0.000 0.232 210 D C -0.899 175.362 176.300 -0.065 0.000 1.137 210 D CA 0.487 54.438 54.000 -0.081 0.000 0.718 210 D CB -1.384 39.379 40.800 -0.062 0.000 1.084 210 D HN 0.292 nan 8.370 nan 0.000 0.432 211 I N 0.233 120.759 120.570 -0.074 0.000 2.378 211 I HA 0.276 4.445 4.170 -0.001 0.000 0.291 211 I C 0.690 176.794 176.117 -0.023 0.000 0.992 211 I CA -1.155 60.120 61.300 -0.041 0.000 1.154 211 I CB 1.921 39.897 38.000 -0.042 0.000 1.315 211 I HN -0.260 nan 8.210 nan 0.000 0.448 212 V N 6.987 126.898 119.914 -0.005 0.000 2.555 212 V HA 0.135 4.254 4.120 -0.001 0.000 0.286 212 V C 0.149 176.259 176.094 0.028 0.000 1.044 212 V CA -0.347 61.956 62.300 0.005 0.000 1.026 212 V CB 1.473 33.302 31.823 0.010 0.000 0.981 212 V HN 0.481 nan 8.190 nan 0.000 0.480 213 L N 6.368 127.606 121.223 0.025 0.000 2.265 213 L HA 0.495 4.834 4.340 -0.001 0.000 0.288 213 L C -0.512 176.389 176.870 0.051 0.000 1.058 213 L CA -0.107 54.757 54.840 0.041 0.000 0.809 213 L CB 1.220 43.294 42.059 0.025 0.000 1.179 213 L HN 0.451 nan 8.230 nan 0.000 0.429 214 V N 5.345 125.310 119.914 0.085 0.000 2.370 214 V HA 0.526 4.645 4.120 -0.001 0.000 0.283 214 V C 0.390 176.550 176.094 0.111 0.000 1.023 214 V CA -0.598 61.771 62.300 0.115 0.000 0.857 214 V CB 1.348 33.275 31.823 0.174 0.000 0.985 214 V HN 0.877 nan 8.190 nan 0.000 0.443 215 A N 5.783 128.656 122.820 0.088 0.000 2.309 215 A HA 0.696 5.015 4.320 -0.001 0.000 0.290 215 A C -0.591 177.085 177.584 0.155 0.000 1.206 215 A CA -0.310 51.769 52.037 0.070 0.000 0.850 215 A CB 0.020 19.053 19.000 0.055 0.000 1.118 215 A HN 0.952 nan 8.150 nan 0.000 0.523 216 Y N 0.694 121.071 120.300 0.128 0.000 2.534 216 Y HA 0.589 5.138 4.550 -0.001 0.000 0.329 216 Y C 0.597 176.577 175.900 0.134 0.000 1.154 216 Y CA -1.429 56.742 58.100 0.118 0.000 1.192 216 Y CB 0.623 39.165 38.460 0.135 0.000 1.275 216 Y HN 0.762 nan 8.280 nan 0.000 0.491 217 S N -0.353 115.606 115.700 0.432 0.000 3.581 217 S HA -0.256 4.213 4.470 -0.001 0.000 0.354 217 S C 1.015 175.741 174.600 0.209 0.000 1.059 217 S CA 0.722 59.075 58.200 0.254 0.000 1.060 217 S CB -1.685 61.712 63.200 0.329 0.000 0.908 217 S HN 1.183 nan 8.310 nan 0.000 0.475 218 A N -0.217 122.710 122.820 0.177 0.000 2.168 218 A HA 0.212 4.532 4.320 -0.001 0.000 0.215 218 A C 1.462 179.106 177.584 0.101 0.000 1.152 218 A CA 0.977 53.119 52.037 0.176 0.000 0.716 218 A CB -0.162 18.919 19.000 0.136 0.000 0.794 218 A HN 0.647 nan 8.150 nan 0.000 0.465 219 L N -1.540 119.694 121.223 0.018 0.000 2.818 219 L HA 0.322 4.661 4.340 -0.001 0.000 0.243 219 L C 1.365 178.131 176.870 -0.174 0.000 1.185 219 L CA 0.446 55.254 54.840 -0.053 0.000 0.988 219 L CB 0.074 42.113 42.059 -0.034 0.000 1.292 219 L HN 0.496 nan 8.230 nan 0.000 0.519 220 G N 0.360 109.002 108.800 -0.264 0.000 2.159 220 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.227 220 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.227 220 G C 0.215 174.637 174.900 -0.797 0.000 0.986 220 G CA 0.428 45.169 45.100 -0.599 0.000 0.651 220 G HN 0.758 nan 8.290 nan 0.000 0.523 221 S N -2.315 113.130 115.700 -0.424 0.000 3.656 221 S HA -0.056 4.413 4.470 -0.001 0.000 0.764 221 S C 0.749 175.127 174.600 -0.371 0.000 1.134 221 S CA 1.153 59.091 58.200 -0.436 0.000 1.138 221 S CB -1.369 61.494 63.200 -0.562 0.000 0.596 221 S HN 2.240 nan 8.310 nan 0.000 0.459 222 H N 1.424 120.440 119.070 -0.090 0.000 2.518 222 H HA 0.281 4.837 4.556 -0.001 0.000 0.289 222 H C 1.376 176.666 175.328 -0.064 0.000 1.051 222 H CA 1.095 57.102 56.048 -0.067 0.000 1.280 222 H CB -0.411 29.359 29.762 0.013 0.000 1.380 222 H HN 0.858 nan 8.280 nan 0.000 0.566 223 R N 0.151 120.582 120.500 -0.114 0.000 3.641 223 R HA -0.217 4.122 4.340 -0.001 0.000 0.286 223 R C -0.490 175.903 176.300 0.156 0.000 1.153 223 R CA 0.911 57.000 56.100 -0.019 0.000 0.775 223 R CB -2.039 28.210 30.300 -0.085 0.000 1.215 223 R HN 0.727 nan 8.270 nan 0.000 0.474 224 E N 1.921 122.394 120.200 0.454 0.000 2.324 224 E HA 0.035 4.384 4.350 -0.001 0.000 0.271 224 E C -0.260 176.396 176.600 0.093 0.000 1.028 224 E CA -0.016 56.547 56.400 0.271 0.000 0.890 224 E CB 0.605 30.482 29.700 0.295 0.000 1.004 224 E HN 0.135 nan 8.360 nan 0.000 0.431 225 E N 4.888 125.039 120.200 -0.083 0.000 2.366 225 E HA 0.087 4.437 4.350 -0.001 0.000 0.266 225 E C -1.733 174.488 176.600 -0.632 0.000 1.051 225 E CA -1.712 54.533 56.400 -0.260 0.000 0.884 225 E CB 0.853 30.447 29.700 -0.177 0.000 1.006 225 E HN 0.471 nan 8.360 nan 0.000 0.417 226 P HA 0.042 nan 4.420 nan 0.000 0.258 226 P C -0.031 177.005 177.300 -0.441 0.000 1.416 226 P CA 0.029 62.755 63.100 -0.623 0.000 0.927 226 P CB -0.082 31.274 31.700 -0.573 0.000 1.444 227 W N -0.044 121.297 121.300 0.068 0.000 2.425 227 W HA 0.022 4.682 4.660 -0.000 0.000 0.277 227 W C 0.497 177.087 176.519 0.117 0.000 1.231 227 W CA -0.121 57.282 57.345 0.096 0.000 1.248 227 W CB -0.348 29.183 29.460 0.118 0.000 1.117 227 W HN -0.281 nan 8.180 nan 0.000 0.568 228 V N 1.496 121.548 119.914 0.230 0.000 2.540 228 V HA 0.074 4.194 4.120 -0.001 0.000 0.302 228 V C -0.391 175.765 176.094 0.103 0.000 1.035 228 V CA -1.054 61.354 62.300 0.181 0.000 0.873 228 V CB 1.475 33.385 31.823 0.144 0.000 0.992 228 V HN -0.216 nan 8.190 nan 0.000 0.428 229 D N 7.525 127.992 120.400 0.112 0.000 2.412 229 D HA 0.085 4.725 4.640 -0.001 0.000 0.257 229 D C -1.078 175.263 176.300 0.069 0.000 1.217 229 D CA -1.515 52.527 54.000 0.070 0.000 0.897 229 D CB 1.607 42.448 40.800 0.068 0.000 1.132 229 D HN 0.280 nan 8.370 nan 0.000 0.493 230 P HA -0.092 nan 4.420 nan 0.000 0.226 230 P C 0.306 177.626 177.300 0.033 0.000 1.153 230 P CA 0.582 63.695 63.100 0.023 0.000 0.777 230 P CB 0.399 32.096 31.700 -0.004 0.000 0.794 231 N N -0.171 118.550 118.700 0.036 0.000 2.336 231 N HA -0.002 4.737 4.740 -0.001 0.000 0.189 231 N C 0.612 176.153 175.510 0.052 0.000 1.113 231 N CA 0.224 53.294 53.050 0.034 0.000 0.858 231 N CB -0.163 38.335 38.487 0.018 0.000 0.970 231 N HN 0.230 nan 8.380 nan 0.000 0.471 232 S N 1.927 117.680 115.700 0.088 0.000 2.568 232 S HA 0.227 4.696 4.470 -0.001 0.000 0.282 232 S C -2.310 172.390 174.600 0.167 0.000 1.338 232 S CA -1.051 57.226 58.200 0.128 0.000 1.045 232 S CB 0.570 63.910 63.200 0.233 0.000 0.873 232 S HN 0.053 nan 8.310 nan 0.000 0.516 233 P HA 0.139 nan 4.420 nan 0.000 0.268 233 P C -0.711 176.783 177.300 0.323 0.000 1.205 233 P CA -0.439 62.776 63.100 0.193 0.000 0.771 233 P CB 0.379 32.150 31.700 0.119 0.000 0.858 234 V N 5.071 125.110 119.914 0.208 0.000 2.405 234 V HA -0.037 4.082 4.120 -0.001 0.000 0.264 234 V C 2.010 178.174 176.094 0.117 0.000 1.048 234 V CA -0.103 62.265 62.300 0.112 0.000 0.966 234 V CB 0.293 32.136 31.823 0.033 0.000 1.015 234 V HN 0.536 nan 8.190 nan 0.000 0.477 235 L N 5.691 126.928 121.223 0.023 0.000 2.013 235 L HA -0.163 4.177 4.340 -0.001 0.000 0.212 235 L C 1.891 178.647 176.870 -0.190 0.000 1.073 235 L CA 2.092 56.793 54.840 -0.233 0.000 0.753 235 L CB -0.234 41.614 42.059 -0.353 0.000 0.890 235 L HN 0.620 nan 8.230 nan 0.000 0.432 236 L N -0.822 120.326 121.223 -0.124 0.000 2.551 236 L HA -0.099 4.241 4.340 -0.001 0.000 0.228 236 L C 1.761 178.606 176.870 -0.041 0.000 1.153 236 L CA 0.578 55.368 54.840 -0.084 0.000 0.851 236 L CB -0.495 41.521 42.059 -0.071 0.000 0.959 236 L HN 0.397 nan 8.230 nan 0.000 0.451 237 E N -0.480 119.712 120.200 -0.014 0.000 2.474 237 E HA -0.036 4.314 4.350 -0.001 0.000 0.195 237 E C 0.090 176.713 176.600 0.039 0.000 1.039 237 E CA -0.251 56.159 56.400 0.016 0.000 0.881 237 E CB 0.187 29.906 29.700 0.032 0.000 0.970 237 E HN 0.315 nan 8.360 nan 0.000 0.486 238 D N 1.318 121.738 120.400 0.034 0.000 2.487 238 D HA -0.035 4.604 4.640 -0.001 0.000 0.243 238 D C -1.621 174.706 176.300 0.045 0.000 1.154 238 D CA -1.416 52.629 54.000 0.075 0.000 0.876 238 D CB 1.096 41.911 40.800 0.024 0.000 1.161 238 D HN -0.156 nan 8.370 nan 0.000 0.478 239 P HA -0.160 nan 4.420 nan 0.000 0.218 239 P C 1.209 178.526 177.300 0.028 0.000 1.148 239 P CA 0.513 63.635 63.100 0.036 0.000 0.822 239 P CB 0.236 31.959 31.700 0.038 0.000 0.784 240 V N -0.603 119.332 119.914 0.034 0.000 2.323 240 V HA -0.176 3.943 4.120 -0.001 0.000 0.244 240 V C 2.457 178.558 176.094 0.011 0.000 1.041 240 V CA 1.412 63.726 62.300 0.023 0.000 1.025 240 V CB -1.235 30.603 31.823 0.025 0.000 0.656 240 V HN 0.050 nan 8.190 nan 0.000 0.451 241 L N -0.267 120.953 121.223 -0.005 0.000 2.079 241 L HA -0.264 4.075 4.340 -0.001 0.000 0.210 241 L C 2.719 179.589 176.870 -0.001 0.000 1.081 241 L CA 1.852 56.682 54.840 -0.017 0.000 0.752 241 L CB -0.781 41.247 42.059 -0.051 0.000 0.896 241 L HN 0.530 nan 8.230 nan 0.000 0.433 242 C N 0.080 119.381 119.300 0.001 0.000 2.446 242 C HA -0.082 4.378 4.460 -0.001 0.000 0.277 242 C C 3.114 178.108 174.990 0.007 0.000 1.275 242 C CA 0.730 59.749 59.018 0.002 0.000 1.727 242 C CB -0.688 27.054 27.740 0.003 0.000 2.010 242 C HN 0.551 nan 8.230 nan 0.000 0.486 243 A N 0.387 123.215 122.820 0.013 0.000 1.902 243 A HA -0.023 4.296 4.320 -0.001 0.000 0.217 243 A C 2.200 179.800 177.584 0.026 0.000 1.181 243 A CA 1.754 53.800 52.037 0.014 0.000 0.623 243 A CB -0.684 18.325 19.000 0.015 0.000 0.818 243 A HN 0.674 nan 8.150 nan 0.000 0.443 244 L N -0.827 120.425 121.223 0.048 0.000 2.093 244 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 244 L C 3.100 180.040 176.870 0.117 0.000 1.085 244 L CA 0.926 55.832 54.840 0.110 0.000 0.755 244 L CB -0.572 41.561 42.059 0.123 0.000 0.904 244 L HN 0.434 nan 8.230 nan 0.000 0.435 245 A N 0.349 123.195 122.820 0.043 0.000 1.883 245 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 245 A C 2.340 179.917 177.584 -0.013 0.000 1.186 245 A CA 1.880 53.914 52.037 -0.005 0.000 0.624 245 A CB -0.381 18.607 19.000 -0.020 0.000 0.822 245 A HN 0.328 nan 8.150 nan 0.000 0.444 246 K N -0.528 119.868 120.400 -0.007 0.000 2.057 246 K HA -0.147 4.173 4.320 -0.001 0.000 0.207 246 K C 2.236 178.815 176.600 -0.035 0.000 1.049 246 K CA 1.538 57.812 56.287 -0.020 0.000 0.931 246 K CB -0.156 32.335 32.500 -0.015 0.000 0.714 246 K HN 0.506 nan 8.250 nan 0.000 0.440 247 K N 0.421 120.799 120.400 -0.037 0.000 2.057 247 K HA -0.168 4.151 4.320 -0.001 0.000 0.207 247 K C 1.654 178.140 176.600 -0.190 0.000 1.049 247 K CA 1.362 57.584 56.287 -0.109 0.000 0.931 247 K CB 0.039 32.465 32.500 -0.123 0.000 0.714 247 K HN 0.298 nan 8.250 nan 0.000 0.440 248 H N 0.294 119.311 119.070 -0.087 0.000 2.539 248 H HA 0.098 4.654 4.556 -0.001 0.000 0.267 248 H C -0.105 175.104 175.328 -0.199 0.000 0.982 248 H CA 0.542 56.500 56.048 -0.150 0.000 1.146 248 H CB 0.438 30.046 29.762 -0.258 0.000 1.382 248 H HN 0.156 nan 8.280 nan 0.000 0.577 249 K N 0.865 121.229 120.400 -0.061 0.000 3.096 249 K HA -0.179 4.141 4.320 -0.001 0.000 0.266 249 K C 0.250 176.772 176.600 -0.131 0.000 1.043 249 K CA 0.324 56.565 56.287 -0.077 0.000 0.758 249 K CB -0.427 32.039 32.500 -0.057 0.000 1.260 249 K HN 0.188 nan 8.250 nan 0.000 0.481 250 R N -0.436 119.959 120.500 -0.174 0.000 3.412 250 R HA 0.507 4.847 4.340 -0.001 0.000 0.216 250 R C 0.565 176.792 176.300 -0.122 0.000 1.677 250 R CA 0.189 56.146 56.100 -0.238 0.000 0.931 250 R CB 0.129 30.093 30.300 -0.560 0.000 2.019 250 R HN 0.301 nan 8.270 nan 0.000 0.537 251 T N -2.279 112.217 114.554 -0.098 0.000 2.896 251 T HA 0.376 4.726 4.350 -0.001 0.000 0.297 251 T C -2.379 172.308 174.700 -0.022 0.000 1.108 251 T CA -1.724 60.352 62.100 -0.040 0.000 1.004 251 T CB 2.517 71.375 68.868 -0.015 0.000 1.159 251 T HN 0.031 nan 8.240 nan 0.000 0.499 252 P HA -0.068 nan 4.420 nan 0.000 0.216 252 P C 1.694 178.993 177.300 -0.002 0.000 1.153 252 P CA 1.777 64.869 63.100 -0.012 0.000 0.858 252 P CB -0.274 31.412 31.700 -0.024 0.000 0.789 253 A N -0.641 122.182 122.820 0.006 0.000 1.902 253 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 253 A C 2.251 179.868 177.584 0.056 0.000 1.181 253 A CA 1.509 53.560 52.037 0.023 0.000 0.623 253 A CB -1.672 17.346 19.000 0.030 0.000 0.818 253 A HN 0.122 nan 8.150 nan 0.000 0.443 254 L N -0.257 121.009 121.223 0.072 0.000 2.083 254 L HA -0.179 4.161 4.340 -0.001 0.000 0.209 254 L C 2.373 179.385 176.870 0.237 0.000 1.083 254 L CA 0.702 55.633 54.840 0.152 0.000 0.752 254 L CB -0.451 41.695 42.059 0.146 0.000 0.899 254 L HN 0.336 nan 8.230 nan 0.000 0.433 255 I N 0.178 120.846 120.570 0.164 0.000 2.226 255 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 255 I C 2.833 179.017 176.117 0.112 0.000 1.100 255 I CA 1.639 63.035 61.300 0.161 0.000 1.374 255 I CB -1.572 36.472 38.000 0.074 0.000 1.057 255 I HN 0.179 nan 8.210 nan 0.000 0.413 256 A N 0.956 123.818 122.820 0.069 0.000 1.933 256 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 256 A C 2.415 180.070 177.584 0.119 0.000 1.175 256 A CA 1.224 53.307 52.037 0.076 0.000 0.628 256 A CB -0.740 18.277 19.000 0.028 0.000 0.814 256 A HN 0.402 nan 8.150 nan 0.000 0.444 257 L N -1.493 119.773 121.223 0.072 0.000 2.056 257 L HA -0.118 4.221 4.340 -0.001 0.000 0.207 257 L C 2.738 179.578 176.870 -0.051 0.000 1.078 257 L CA 1.551 56.402 54.840 0.019 0.000 0.749 257 L CB -0.421 41.634 42.059 -0.006 0.000 0.901 257 L HN 0.329 nan 8.230 nan 0.000 0.433 258 R N -0.296 120.163 120.500 -0.068 0.000 2.092 258 R HA -0.234 4.106 4.340 -0.001 0.000 0.231 258 R C 2.299 178.542 176.300 -0.096 0.000 1.119 258 R CA 1.436 57.407 56.100 -0.213 0.000 0.970 258 R CB -0.836 29.224 30.300 -0.399 0.000 0.864 258 R HN 0.300 nan 8.270 nan 0.000 0.440 259 Y N 1.059 121.299 120.300 -0.101 0.000 2.114 259 Y HA -0.317 4.232 4.550 -0.001 0.000 0.282 259 Y C 1.869 177.729 175.900 -0.066 0.000 1.165 259 Y CA 2.163 60.224 58.100 -0.065 0.000 1.148 259 Y CB -0.239 38.205 38.460 -0.027 0.000 0.972 259 Y HN 0.150 nan 8.280 nan 0.000 0.504 260 Q N 0.188 119.905 119.800 -0.138 0.000 2.079 260 Q HA -0.150 4.189 4.340 -0.001 0.000 0.200 260 Q C 2.535 178.416 176.000 -0.199 0.000 0.974 260 Q CA 1.758 57.427 55.803 -0.223 0.000 0.840 260 Q CB -0.699 27.998 28.738 -0.069 0.000 0.898 260 Q HN 0.568 nan 8.270 nan 0.000 0.430 261 L N 0.642 121.766 121.223 -0.166 0.000 2.079 261 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 261 L C 2.345 179.128 176.870 -0.145 0.000 1.081 261 L CA 1.308 56.055 54.840 -0.154 0.000 0.752 261 L CB -0.397 41.529 42.059 -0.222 0.000 0.896 261 L HN 0.290 nan 8.230 nan 0.000 0.433 262 Q N -0.120 119.577 119.800 -0.173 0.000 2.432 262 Q HA -0.088 4.252 4.340 -0.001 0.000 0.205 262 Q C 1.602 177.509 176.000 -0.154 0.000 0.945 262 Q CA 0.445 56.162 55.803 -0.143 0.000 0.924 262 Q CB 0.188 28.852 28.738 -0.123 0.000 1.016 262 Q HN 0.571 nan 8.270 nan 0.000 0.503 263 R N -1.131 119.234 120.500 -0.224 0.000 2.468 263 R HA 0.247 4.587 4.340 -0.001 0.000 0.280 263 R C 0.623 176.828 176.300 -0.158 0.000 0.963 263 R CA 0.626 56.592 56.100 -0.224 0.000 1.083 263 R CB 0.383 30.457 30.300 -0.376 0.000 1.200 263 R HN 0.091 nan 8.270 nan 0.000 0.541 264 G N 0.852 109.579 108.800 -0.121 0.000 2.132 264 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.234 264 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.234 264 G C -0.183 174.677 174.900 -0.067 0.000 0.989 264 G CA 0.049 45.103 45.100 -0.077 0.000 0.676 264 G HN 0.175 nan 8.290 nan 0.000 0.522 265 V N 0.591 120.454 119.914 -0.085 0.000 2.472 265 V HA 0.589 4.709 4.120 -0.001 0.000 0.290 265 V C 0.858 176.939 176.094 -0.021 0.000 1.037 265 V CA -0.831 61.435 62.300 -0.055 0.000 0.908 265 V CB 1.947 33.720 31.823 -0.083 0.000 0.985 265 V HN 0.208 nan 8.190 nan 0.000 0.454 266 V N 5.342 125.267 119.914 0.018 0.000 2.498 266 V HA 0.331 4.450 4.120 -0.001 0.000 0.279 266 V C 0.035 176.163 176.094 0.056 0.000 1.048 266 V CA -0.123 62.211 62.300 0.056 0.000 0.967 266 V CB 1.601 33.483 31.823 0.098 0.000 0.988 266 V HN 0.593 nan 8.190 nan 0.000 0.473 267 V N 7.316 127.257 119.914 0.045 0.000 2.495 267 V HA 0.551 4.670 4.120 -0.001 0.000 0.298 267 V C -0.284 175.839 176.094 0.049 0.000 1.031 267 V CA -0.484 61.843 62.300 0.045 0.000 0.871 267 V CB 1.775 33.612 31.823 0.022 0.000 0.988 267 V HN 0.734 nan 8.190 nan 0.000 0.432 268 L N 5.613 126.873 121.223 0.060 0.000 2.399 268 L HA 0.889 5.228 4.340 -0.001 0.000 0.265 268 L C 0.110 177.028 176.870 0.079 0.000 1.089 268 L CA -0.482 54.385 54.840 0.046 0.000 0.802 268 L CB 1.664 43.750 42.059 0.045 0.000 1.180 268 L HN 0.751 nan 8.230 nan 0.000 0.454 269 A N 2.290 125.154 122.820 0.073 0.000 2.442 269 A HA 0.421 4.741 4.320 -0.001 0.000 0.284 269 A C -1.039 176.494 177.584 -0.085 0.000 1.058 269 A CA -0.662 51.415 52.037 0.067 0.000 0.738 269 A CB 1.388 20.510 19.000 0.203 0.000 1.242 269 A HN 0.517 nan 8.150 nan 0.000 0.421 270 K N 1.618 121.932 120.400 -0.143 0.000 2.201 270 K HA 0.638 4.957 4.320 -0.001 0.000 0.278 270 K C -0.826 175.715 176.600 -0.097 0.000 1.027 270 K CA 0.137 56.251 56.287 -0.288 0.000 0.909 270 K CB 1.256 33.596 32.500 -0.266 0.000 1.062 270 K HN 0.752 nan 8.250 nan 0.000 0.465 271 S N 3.932 119.650 115.700 0.031 0.000 2.543 271 S HA 0.425 4.894 4.470 -0.001 0.000 0.271 271 S C -1.063 173.812 174.600 0.458 0.000 1.148 271 S CA -0.552 57.761 58.200 0.187 0.000 0.914 271 S CB 0.547 63.871 63.200 0.205 0.000 1.096 271 S HN 0.514 nan 8.310 nan 0.000 0.471 272 Y N 2.547 122.895 120.300 0.081 0.000 2.555 272 Y HA 0.417 4.967 4.550 -0.000 0.000 0.259 272 Y C 0.947 176.885 175.900 0.064 0.000 1.179 272 Y CA -0.773 57.381 58.100 0.089 0.000 1.230 272 Y CB 0.080 38.559 38.460 0.032 0.000 1.146 272 Y HN 0.617 nan 8.280 nan 0.000 0.526 273 N N 1.339 120.164 118.700 0.208 0.000 2.419 273 N HA 0.007 4.746 4.740 -0.001 0.000 0.277 273 N C 1.095 176.669 175.510 0.106 0.000 1.006 273 N CA 0.194 53.319 53.050 0.126 0.000 0.923 273 N CB 1.261 39.807 38.487 0.098 0.000 1.140 273 N HN 0.357 nan 8.380 nan 0.000 0.488 274 E N 2.733 122.977 120.200 0.073 0.000 2.070 274 E HA -0.285 4.064 4.350 -0.001 0.000 0.197 274 E C 0.741 177.382 176.600 0.069 0.000 1.004 274 E CA 1.780 58.215 56.400 0.058 0.000 0.805 274 E CB 0.331 30.053 29.700 0.036 0.000 0.744 274 E HN 0.597 nan 8.360 nan 0.000 0.451 275 Q N 0.157 119.995 119.800 0.064 0.000 2.079 275 Q HA -0.061 4.279 4.340 -0.001 0.000 0.200 275 Q C 2.167 178.216 176.000 0.082 0.000 0.974 275 Q CA 1.478 57.318 55.803 0.062 0.000 0.840 275 Q CB -0.086 28.680 28.738 0.048 0.000 0.898 275 Q HN 0.225 nan 8.270 nan 0.000 0.430 276 R N -0.298 120.258 120.500 0.094 0.000 2.115 276 R HA 0.036 4.376 4.340 -0.001 0.000 0.226 276 R C 2.219 178.621 176.300 0.170 0.000 1.100 276 R CA 0.923 57.092 56.100 0.114 0.000 0.980 276 R CB -0.296 30.064 30.300 0.101 0.000 0.875 276 R HN 0.267 nan 8.270 nan 0.000 0.445 277 I N 0.620 121.302 120.570 0.187 0.000 2.163 277 I HA -0.298 3.871 4.170 -0.001 0.000 0.243 277 I C 2.398 178.688 176.117 0.288 0.000 1.085 277 I CA 1.499 62.956 61.300 0.261 0.000 1.347 277 I CB -0.190 37.906 38.000 0.159 0.000 1.044 277 I HN 0.120 nan 8.210 nan 0.000 0.408 278 R N 0.044 120.647 120.500 0.171 0.000 2.115 278 R HA -0.189 4.151 4.340 -0.001 0.000 0.230 278 R C 2.292 178.661 176.300 0.113 0.000 1.111 278 R CA 1.106 57.282 56.100 0.127 0.000 0.976 278 R CB -0.310 30.039 30.300 0.082 0.000 0.870 278 R HN 0.470 nan 8.270 nan 0.000 0.445 279 Q N 0.797 120.668 119.800 0.117 0.000 2.084 279 Q HA -0.159 4.180 4.340 -0.001 0.000 0.202 279 Q C 1.341 177.410 176.000 0.116 0.000 0.978 279 Q CA 1.453 57.315 55.803 0.098 0.000 0.844 279 Q CB 0.076 28.865 28.738 0.085 0.000 0.898 279 Q HN 0.270 nan 8.270 nan 0.000 0.426 280 N N 0.408 119.213 118.700 0.175 0.000 2.223 280 N HA -0.142 4.597 4.740 -0.001 0.000 0.185 280 N C 1.777 177.334 175.510 0.079 0.000 1.016 280 N CA 1.511 54.675 53.050 0.191 0.000 0.863 280 N CB -0.357 38.348 38.487 0.363 0.000 0.983 280 N HN 0.376 nan 8.380 nan 0.000 0.429 281 V N -1.196 118.721 119.914 0.005 0.000 3.305 281 V HA -0.056 4.063 4.120 -0.001 0.000 0.269 281 V C 1.457 177.583 176.094 0.054 0.000 1.157 281 V CA 1.050 63.292 62.300 -0.097 0.000 1.157 281 V CB -0.781 30.903 31.823 -0.231 0.000 0.772 281 V HN 0.133 nan 8.190 nan 0.000 0.498 282 Q N 0.013 119.854 119.800 0.069 0.000 2.482 282 Q HA 0.102 4.441 4.340 -0.001 0.000 0.209 282 Q C 2.147 178.237 176.000 0.150 0.000 0.961 282 Q CA 0.876 56.749 55.803 0.116 0.000 0.945 282 Q CB 0.201 29.003 28.738 0.106 0.000 1.012 282 Q HN 0.594 nan 8.270 nan 0.000 0.515 283 V N -0.046 119.877 119.914 0.015 0.000 2.568 283 V HA -0.237 3.883 4.120 -0.001 0.000 0.253 283 V C 1.092 176.945 176.094 -0.403 0.000 1.072 283 V CA 1.625 63.823 62.300 -0.170 0.000 1.084 283 V CB -0.292 31.304 31.823 -0.377 0.000 0.676 283 V HN 0.350 nan 8.190 nan 0.000 0.469 284 F N 0.272 120.168 119.950 -0.091 0.000 2.811 284 F HA 0.133 4.660 4.527 -0.001 0.000 0.301 284 F C 2.152 177.913 175.800 -0.066 0.000 1.151 284 F CA 0.730 58.660 58.000 -0.118 0.000 1.412 284 F CB -0.163 38.769 39.000 -0.114 0.000 1.113 284 F HN 0.283 nan 8.300 nan 0.000 0.579 285 E N -0.384 119.914 120.200 0.163 0.000 2.447 285 E HA 0.042 4.392 4.350 -0.001 0.000 0.195 285 E C -0.097 176.656 176.600 0.256 0.000 1.028 285 E CA 0.210 56.732 56.400 0.203 0.000 0.876 285 E CB 0.218 30.049 29.700 0.219 0.000 0.885 285 E HN 0.387 nan 8.360 nan 0.000 0.500 286 F N -1.160 118.795 119.950 0.009 0.000 2.692 286 F HA 0.557 5.083 4.527 -0.001 0.000 0.320 286 F C -1.367 174.412 175.800 -0.035 0.000 1.123 286 F CA -1.283 56.718 58.000 0.002 0.000 0.961 286 F CB 1.152 40.149 39.000 -0.005 0.000 1.383 286 F HN -0.405 nan 8.300 nan 0.000 0.483 287 Q N 1.521 121.313 119.800 -0.013 0.000 2.372 287 Q HA 0.604 4.944 4.340 -0.001 0.000 0.273 287 Q C -1.579 174.423 176.000 0.003 0.000 1.078 287 Q CA -0.977 54.752 55.803 -0.124 0.000 0.806 287 Q CB 3.351 32.083 28.738 -0.010 0.000 1.332 287 Q HN 0.698 nan 8.270 nan 0.000 0.435 288 L N 1.587 122.766 121.223 -0.073 0.000 2.334 288 L HA 0.389 4.729 4.340 -0.001 0.000 0.277 288 L C 0.820 177.746 176.870 0.093 0.000 1.075 288 L CA -0.496 54.369 54.840 0.041 0.000 0.804 288 L CB 1.179 43.253 42.059 0.024 0.000 1.174 288 L HN 0.719 nan 8.230 nan 0.000 0.438 289 T N -1.347 113.298 114.554 0.152 0.000 2.813 289 T HA 0.095 4.444 4.350 -0.001 0.000 0.297 289 T C 1.194 175.942 174.700 0.079 0.000 1.036 289 T CA -0.568 61.595 62.100 0.105 0.000 1.044 289 T CB 1.149 70.080 68.868 0.106 0.000 0.993 289 T HN 0.560 nan 8.240 nan 0.000 0.535 290 S N -0.008 115.726 115.700 0.057 0.000 2.370 290 S HA -0.138 4.332 4.470 -0.001 0.000 0.226 290 S C 1.896 176.529 174.600 0.055 0.000 1.033 290 S CA 1.475 59.703 58.200 0.047 0.000 1.011 290 S CB -0.551 62.668 63.200 0.033 0.000 0.852 290 S HN 0.902 nan 8.310 nan 0.000 0.457 291 E N 0.883 121.116 120.200 0.054 0.000 2.077 291 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 291 E C 1.871 178.509 176.600 0.063 0.000 0.989 291 E CA 1.175 57.605 56.400 0.051 0.000 0.800 291 E CB -0.018 29.709 29.700 0.044 0.000 0.746 291 E HN 0.586 nan 8.360 nan 0.000 0.452 292 E N -0.356 119.895 120.200 0.085 0.000 2.107 292 E HA -0.156 4.194 4.350 -0.001 0.000 0.191 292 E C 2.126 178.782 176.600 0.094 0.000 0.982 292 E CA 0.860 57.319 56.400 0.098 0.000 0.809 292 E CB 0.010 29.801 29.700 0.153 0.000 0.756 292 E HN 0.302 nan 8.360 nan 0.000 0.459 293 M N 0.862 120.529 119.600 0.112 0.000 2.117 293 M HA -0.170 4.309 4.480 -0.001 0.000 0.262 293 M C 2.262 178.648 176.300 0.145 0.000 1.065 293 M CA 1.441 56.840 55.300 0.166 0.000 1.114 293 M CB -0.701 31.980 32.600 0.135 0.000 1.361 293 M HN -0.001 nan 8.290 nan 0.000 0.408 294 K N 0.251 120.705 120.400 0.089 0.000 2.057 294 K HA -0.105 4.214 4.320 -0.001 0.000 0.207 294 K C 1.969 178.595 176.600 0.044 0.000 1.049 294 K CA 1.493 57.819 56.287 0.064 0.000 0.931 294 K CB -0.019 32.508 32.500 0.045 0.000 0.714 294 K HN 0.220 nan 8.250 nan 0.000 0.440 295 A N 1.359 124.201 122.820 0.036 0.000 1.902 295 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 295 A C 2.063 179.636 177.584 -0.019 0.000 1.181 295 A CA 1.568 53.614 52.037 0.016 0.000 0.623 295 A CB -0.566 18.448 19.000 0.024 0.000 0.818 295 A HN 0.363 nan 8.150 nan 0.000 0.443 296 I N -0.186 120.349 120.570 -0.058 0.000 2.315 296 I HA -0.208 3.961 4.170 -0.001 0.000 0.248 296 I C 1.695 177.673 176.117 -0.232 0.000 1.117 296 I CA 1.206 62.365 61.300 -0.234 0.000 1.404 296 I CB -0.484 37.229 38.000 -0.479 0.000 1.071 296 I HN 0.206 nan 8.210 nan 0.000 0.419 297 D N 1.216 121.592 120.400 -0.039 0.000 2.149 297 D HA -0.156 4.484 4.640 -0.001 0.000 0.198 297 D C 2.224 178.530 176.300 0.011 0.000 0.990 297 D CA 1.600 55.630 54.000 0.050 0.000 0.839 297 D CB -0.474 40.383 40.800 0.095 0.000 0.948 297 D HN 0.420 nan 8.370 nan 0.000 0.460 298 G N 0.314 109.115 108.800 0.002 0.000 2.509 298 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.218 298 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.218 298 G C 1.634 176.545 174.900 0.019 0.000 1.124 298 G CA 0.025 45.129 45.100 0.008 0.000 0.776 298 G HN 0.281 nan 8.290 nan 0.000 0.547 299 L N 0.043 121.283 121.223 0.028 0.000 2.465 299 L HA 0.064 4.404 4.340 -0.001 0.000 0.224 299 L C 1.088 178.055 176.870 0.161 0.000 1.145 299 L CA -0.386 54.525 54.840 0.118 0.000 0.834 299 L CB -0.539 41.606 42.059 0.144 0.000 0.944 299 L HN 0.079 nan 8.230 nan 0.000 0.451 300 N N 1.835 120.585 118.700 0.084 0.000 2.359 300 N HA -0.122 4.618 4.740 -0.001 0.000 0.261 300 N C 0.807 176.331 175.510 0.023 0.000 1.267 300 N CA 0.570 53.659 53.050 0.065 0.000 0.864 300 N CB 0.346 38.830 38.487 -0.005 0.000 1.063 300 N HN 0.264 nan 8.380 nan 0.000 0.474 301 R N 1.628 122.142 120.500 0.024 0.000 2.518 301 R HA 0.177 4.516 4.340 -0.001 0.000 0.419 301 R C -0.045 176.255 176.300 -0.000 0.000 0.902 301 R CA -0.489 55.581 56.100 -0.050 0.000 1.146 301 R CB -0.813 29.364 30.300 -0.204 0.000 1.652 301 R HN 0.492 nan 8.270 nan 0.000 0.555 302 N N 0.457 119.218 118.700 0.102 0.000 2.740 302 N HA -0.149 4.590 4.740 -0.001 0.000 0.248 302 N C -1.337 174.284 175.510 0.186 0.000 1.062 302 N CA 0.797 53.991 53.050 0.239 0.000 0.704 302 N CB -0.703 37.858 38.487 0.124 0.000 0.968 302 N HN 0.276 nan 8.380 nan 0.000 0.547 303 V N 1.449 121.449 119.914 0.143 0.000 2.304 303 V HA 0.248 4.367 4.120 -0.001 0.000 0.269 303 V C 0.816 176.704 176.094 -0.343 0.000 1.036 303 V CA -0.467 61.753 62.300 -0.133 0.000 0.840 303 V CB 1.040 32.724 31.823 -0.232 0.000 1.036 303 V HN 0.240 nan 8.190 nan 0.000 0.466 304 R N 3.676 123.849 120.500 -0.545 0.000 2.198 304 R HA 0.290 4.630 4.340 -0.001 0.000 0.339 304 R C 0.092 176.166 176.300 -0.378 0.000 1.020 304 R CA -0.342 55.299 56.100 -0.766 0.000 0.864 304 R CB 0.596 30.321 30.300 -0.960 0.000 1.105 304 R HN 0.641 nan 8.270 nan 0.000 0.463 305 Y N 3.411 123.665 120.300 -0.076 0.000 2.220 305 Y HA -0.070 4.480 4.550 -0.001 0.000 0.291 305 Y C 0.849 176.766 175.900 0.028 0.000 1.129 305 Y CA 0.898 58.990 58.100 -0.014 0.000 1.161 305 Y CB 0.263 38.706 38.460 -0.028 0.000 0.997 305 Y HN 0.401 nan 8.280 nan 0.000 0.522 306 L N 1.462 122.805 121.223 0.201 0.000 2.353 306 L HA 0.172 4.512 4.340 -0.001 0.000 0.269 306 L C 1.240 178.254 176.870 0.240 0.000 1.085 306 L CA -0.201 54.790 54.840 0.252 0.000 0.938 306 L CB 0.552 42.812 42.059 0.336 0.000 1.312 306 L HN 0.203 nan 8.230 nan 0.000 0.429 307 T N -1.076 113.643 114.554 0.275 0.000 2.985 307 T HA -0.006 4.343 4.350 -0.001 0.000 0.266 307 T C 1.191 176.311 174.700 0.700 0.000 1.076 307 T CA 0.052 62.399 62.100 0.413 0.000 1.135 307 T CB -0.186 68.878 68.868 0.326 0.000 0.890 307 T HN 0.460 nan 8.240 nan 0.000 0.480 308 L N 1.834 123.374 121.223 0.529 0.000 3.858 308 L HA -0.223 4.117 4.340 -0.001 0.000 0.425 308 L C 0.884 178.096 176.870 0.570 0.000 1.177 308 L CA 0.621 55.753 54.840 0.487 0.000 0.943 308 L CB -2.148 40.124 42.059 0.354 0.000 1.861 308 L HN 0.485 nan 8.230 nan 0.000 0.985 309 D N 0.579 121.232 120.400 0.423 0.000 2.378 309 D HA -0.138 4.502 4.640 -0.001 0.000 0.222 309 D C 1.672 178.012 176.300 0.066 0.000 0.980 309 D CA 1.169 55.294 54.000 0.208 0.000 0.907 309 D CB -0.239 40.651 40.800 0.149 0.000 0.899 309 D HN 0.773 nan 8.370 nan 0.000 0.527 310 I N -3.587 117.019 120.570 0.060 0.000 2.567 310 I HA -0.065 4.105 4.170 -0.001 0.000 0.257 310 I C 0.962 176.999 176.117 -0.133 0.000 1.184 310 I CA 0.800 62.038 61.300 -0.103 0.000 1.451 310 I CB -0.613 37.255 38.000 -0.220 0.000 1.089 310 I HN -0.235 nan 8.210 nan 0.000 0.441 311 F N 2.102 122.197 119.950 0.242 0.000 2.693 311 F HA 0.516 5.043 4.527 0.000 0.000 0.303 311 F C 1.660 177.531 175.800 0.117 0.000 1.097 311 F CA -0.472 57.759 58.000 0.386 0.000 1.330 311 F CB -0.518 38.795 39.000 0.522 0.000 1.067 311 F HN -0.003 nan 8.300 nan 0.000 0.565 312 A N 0.008 122.740 122.820 -0.147 0.000 2.425 312 A HA 0.526 4.846 4.320 -0.001 0.000 0.242 312 A C 1.341 178.774 177.584 -0.251 0.000 1.077 312 A CA 0.879 52.543 52.037 -0.622 0.000 0.781 312 A CB -0.331 18.263 19.000 -0.677 0.000 1.020 312 A HN 0.697 nan 8.150 nan 0.000 0.494 313 G N 1.044 109.697 108.800 -0.245 0.000 2.793 313 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.197 313 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.197 313 G C -2.214 172.557 174.900 -0.215 0.000 2.112 313 G CA -0.121 44.863 45.100 -0.192 0.000 1.556 313 G HN 0.849 nan 8.290 nan 0.000 0.534 314 P HA 0.343 nan 4.420 nan 0.000 0.267 314 P C -1.981 175.225 177.300 -0.157 0.000 1.200 314 P CA -0.762 62.158 63.100 -0.301 0.000 0.772 314 P CB 0.628 32.052 31.700 -0.459 0.000 0.855 315 P HA -0.122 nan 4.420 nan 0.000 0.221 315 P C 0.689 177.904 177.300 -0.142 0.000 1.145 315 P CA 1.363 64.398 63.100 -0.108 0.000 0.795 315 P CB -0.124 31.513 31.700 -0.105 0.000 0.775 316 N N -2.317 116.273 118.700 -0.184 0.000 2.521 316 N HA -0.085 4.655 4.740 -0.001 0.000 0.188 316 N C 0.162 175.468 175.510 -0.340 0.000 1.146 316 N CA -0.302 52.580 53.050 -0.280 0.000 0.893 316 N CB -0.299 38.011 38.487 -0.296 0.000 0.975 316 N HN 0.142 nan 8.380 nan 0.000 0.451 317 Y N 2.978 123.092 120.300 -0.311 0.000 2.677 317 Y HA 0.038 4.588 4.550 0.001 0.000 0.335 317 Y C -1.619 174.064 175.900 -0.361 0.000 1.162 317 Y CA -1.898 56.025 58.100 -0.295 0.000 1.483 317 Y CB 0.895 39.287 38.460 -0.113 0.000 1.209 317 Y HN 0.121 nan 8.280 nan 0.000 0.528 318 P HA -0.074 nan 4.420 nan 0.000 0.235 318 P C 0.425 177.396 177.300 -0.549 0.000 1.177 318 P CA 1.006 63.590 63.100 -0.859 0.000 0.785 318 P CB 0.154 31.250 31.700 -1.006 0.000 0.885 319 F N -0.263 119.322 119.950 -0.609 0.000 2.693 319 F HA 0.238 4.764 4.527 -0.002 0.000 0.303 319 F C 2.162 177.984 175.800 0.037 0.000 1.097 319 F CA -0.179 57.700 58.000 -0.200 0.000 1.330 319 F CB -1.068 37.861 39.000 -0.119 0.000 1.067 319 F HN -0.142 nan 8.300 nan 0.000 0.565 320 S N -1.024 114.796 115.700 0.199 0.000 2.387 320 S HA -0.074 4.396 4.470 -0.001 0.000 0.226 320 S C 0.532 175.198 174.600 0.111 0.000 1.026 320 S CA 0.504 58.828 58.200 0.207 0.000 0.972 320 S CB -0.204 63.113 63.200 0.195 0.000 0.814 320 S HN 0.192 nan 8.310 nan 0.000 0.477 321 D N 1.340 121.767 120.400 0.045 0.000 2.378 321 D HA 0.045 4.685 4.640 -0.001 0.000 0.238 321 D C 1.201 177.530 176.300 0.048 0.000 1.180 321 D CA -0.011 53.985 54.000 -0.006 0.000 0.895 321 D CB 0.324 41.063 40.800 -0.103 0.000 1.192 321 D HN 0.219 nan 8.370 nan 0.000 0.438 322 E N 0.576 120.794 120.200 0.031 0.000 2.070 322 E HA -0.218 4.132 4.350 -0.001 0.000 0.197 322 E C -0.165 176.569 176.600 0.225 0.000 1.004 322 E CA 1.472 57.943 56.400 0.120 0.000 0.805 322 E CB 0.176 29.960 29.700 0.140 0.000 0.744 322 E HN 0.591 nan 8.360 nan 0.000 0.451 323 Y N 0.000 120.291 120.300 -0.014 0.000 2.660 323 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 323 Y CA 0.000 58.090 58.100 -0.017 0.000 1.940 323 Y CB 0.000 38.430 38.460 -0.050 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758