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 1ld3_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRKKMGLLVM AYGTPYKEED IERYYTHIRR GRKPEPEMLQ DLKDRYEAIG DATA SEQUENCE GISPLAQITE QQAHNLEQHL NEIQDEITFK AYIGLKHIEP FIEDAVAEMH DATA SEQUENCE KDGITEAVSI VLAPHFSTFS VQSYNKRAKE EAEKLGGLTI TSVESWYDEP DATA SEQUENCE KFVTYWVDRV KETYASMPED ERENAMLIVS AHSLPEKIKE FGDPYPDQLH DATA SEQUENCE ESAKLIAEGA GVSEYAVGWQ SEGNTPDPWL GPDVQDLTRD LFEQKGYQAF DATA SEQUENCE VYVPVGFVAD HLEVLYDNDY ECKVVTDDIG ASYYRPEMPN AKPEFIDALA DATA SEQUENCE TVVLKKLGR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.573 174.600 -0.045 0.000 1.055 2 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 2 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 3 R N 1.812 122.280 120.500 -0.053 0.000 2.582 3 R HA 0.476 4.808 4.340 -0.014 0.000 0.271 3 R C -0.265 175.982 176.300 -0.088 0.000 1.078 3 R CA -0.342 55.713 56.100 -0.075 0.000 1.127 3 R CB 0.659 30.909 30.300 -0.083 0.000 1.038 3 R HN 0.319 nan 8.270 nan 0.000 0.500 4 K N 2.287 122.616 120.400 -0.119 0.000 2.211 4 K HA 0.107 4.419 4.320 -0.014 0.000 0.275 4 K C -0.661 175.834 176.600 -0.175 0.000 1.024 4 K CA -0.621 55.591 56.287 -0.125 0.000 0.887 4 K CB 0.990 33.418 32.500 -0.121 0.000 1.084 4 K HN 0.177 nan 8.250 nan 0.000 0.463 5 K N 4.747 125.068 120.400 -0.131 0.000 2.339 5 K HA 0.190 4.502 4.320 -0.014 0.000 0.286 5 K C -0.784 175.737 176.600 -0.131 0.000 1.050 5 K CA 0.332 56.543 56.287 -0.126 0.000 0.956 5 K CB 0.594 33.055 32.500 -0.064 0.000 0.990 5 K HN 0.613 nan 8.250 nan 0.000 0.475 6 M N 2.360 121.863 119.600 -0.162 0.000 2.572 6 M HA 0.413 4.884 4.480 -0.014 0.000 0.299 6 M C -0.158 176.187 176.300 0.074 0.000 1.205 6 M CA -1.094 54.157 55.300 -0.081 0.000 0.876 6 M CB 2.442 34.943 32.600 -0.165 0.000 1.728 6 M HN 0.804 nan 8.290 nan 0.000 0.458 7 G N 1.481 110.344 108.800 0.105 0.000 2.356 7 G HA2 0.561 4.512 3.960 -0.014 0.000 0.298 7 G HA3 0.561 4.512 3.960 -0.014 0.000 0.298 7 G C -1.610 173.430 174.900 0.234 0.000 1.145 7 G CA -0.380 44.816 45.100 0.160 0.000 0.850 7 G HN 0.535 nan 8.290 nan 0.000 0.487 8 L N 3.522 124.922 121.223 0.293 0.000 2.313 8 L HA 0.471 4.803 4.340 -0.014 0.000 0.273 8 L C -0.548 176.423 176.870 0.169 0.000 1.028 8 L CA -0.968 53.983 54.840 0.185 0.000 0.871 8 L CB 1.191 43.305 42.059 0.092 0.000 1.242 8 L HN 0.353 nan 8.230 nan 0.000 0.434 9 L N 6.183 127.479 121.223 0.121 0.000 2.334 9 L HA 0.395 4.727 4.340 -0.014 0.000 0.286 9 L C -0.699 176.233 176.870 0.103 0.000 1.108 9 L CA 0.122 55.034 54.840 0.121 0.000 0.875 9 L CB 0.835 42.942 42.059 0.080 0.000 1.246 9 L HN 0.350 nan 8.230 nan 0.000 0.439 10 V N 6.945 126.924 119.914 0.109 0.000 2.408 10 V HA 0.315 4.427 4.120 -0.014 0.000 0.267 10 V C 0.614 176.789 176.094 0.135 0.000 1.047 10 V CA -0.096 62.264 62.300 0.100 0.000 0.937 10 V CB 0.878 32.750 31.823 0.082 0.000 0.999 10 V HN 0.747 nan 8.190 nan 0.000 0.472 11 M N 4.055 123.756 119.600 0.169 0.000 2.528 11 M HA 0.828 5.300 4.480 -0.014 0.000 0.318 11 M C 0.092 176.539 176.300 0.246 0.000 1.195 11 M CA -0.236 55.172 55.300 0.180 0.000 1.000 11 M CB 2.048 34.781 32.600 0.221 0.000 1.615 11 M HN 0.727 nan 8.290 nan 0.000 0.469 12 A N 0.295 123.225 122.820 0.183 0.000 2.594 12 A HA 0.442 4.753 4.320 -0.014 0.000 0.307 12 A C -0.820 176.890 177.584 0.210 0.000 1.203 12 A CA -0.542 51.674 52.037 0.298 0.000 0.644 12 A CB -0.003 19.166 19.000 0.281 0.000 1.349 12 A HN 0.818 nan 8.150 nan 0.000 0.510 13 Y N 0.234 120.644 120.300 0.184 0.000 2.177 13 Y HA 0.404 4.946 4.550 -0.013 0.000 0.291 13 Y C 1.295 177.242 175.900 0.078 0.000 1.117 13 Y CA 1.820 60.011 58.100 0.152 0.000 1.114 13 Y CB 0.045 38.684 38.460 0.297 0.000 1.017 13 Y HN 1.795 nan 8.280 nan 0.000 0.505 14 G N -0.683 108.289 108.800 0.287 0.000 2.484 14 G HA2 0.302 4.254 3.960 -0.014 0.000 0.685 14 G HA3 0.302 4.254 3.960 -0.014 0.000 0.685 14 G C -1.162 173.822 174.900 0.140 0.000 1.294 14 G CA -0.539 44.627 45.100 0.110 0.000 0.879 14 G HN 0.557 nan 8.290 nan 0.000 0.646 15 T N -0.510 113.869 114.554 -0.291 0.000 2.932 15 T HA 0.728 5.070 4.350 -0.014 0.000 0.318 15 T C -3.241 170.874 174.700 -0.975 0.000 1.265 15 T CA -1.285 60.432 62.100 -0.638 0.000 1.036 15 T CB 2.477 71.052 68.868 -0.489 0.000 1.209 15 T HN 0.494 nan 8.240 nan 0.000 0.484 16 P HA 0.206 nan 4.420 nan 0.000 0.268 16 P C -0.235 176.663 177.300 -0.670 0.000 1.208 16 P CA -0.157 62.447 63.100 -0.826 0.000 0.777 16 P CB 0.300 31.549 31.700 -0.752 0.000 0.875 17 Y N 0.921 121.076 120.300 -0.241 0.000 2.479 17 Y HA 0.137 4.679 4.550 -0.013 0.000 0.283 17 Y C 1.095 176.904 175.900 -0.152 0.000 1.109 17 Y CA 0.765 58.764 58.100 -0.168 0.000 1.239 17 Y CB 0.176 38.561 38.460 -0.124 0.000 1.108 17 Y HN 0.265 nan 8.280 nan 0.000 0.548 18 K N -1.180 119.205 120.400 -0.025 0.000 2.536 18 K HA 0.274 4.585 4.320 -0.014 0.000 0.269 18 K C 0.343 176.877 176.600 -0.110 0.000 0.965 18 K CA -0.752 55.502 56.287 -0.054 0.000 0.860 18 K CB 1.613 34.109 32.500 -0.006 0.000 1.423 18 K HN -0.137 nan 8.250 nan 0.000 0.438 19 E N 0.900 121.042 120.200 -0.097 0.000 2.114 19 E HA -0.257 4.085 4.350 -0.014 0.000 0.199 19 E C 0.462 177.028 176.600 -0.057 0.000 1.008 19 E CA 2.027 58.370 56.400 -0.095 0.000 0.810 19 E CB 0.102 29.772 29.700 -0.050 0.000 0.739 19 E HN 0.641 nan 8.360 nan 0.000 0.456 20 E N 0.376 120.558 120.200 -0.029 0.000 2.515 20 E HA -0.112 4.230 4.350 -0.014 0.000 0.201 20 E C 0.710 177.317 176.600 0.011 0.000 1.071 20 E CA 0.640 57.039 56.400 -0.002 0.000 0.880 20 E CB 0.139 29.842 29.700 0.005 0.000 0.828 20 E HN 0.274 nan 8.360 nan 0.000 0.540 21 D N -0.599 119.792 120.400 -0.015 0.000 2.392 21 D HA 0.092 4.724 4.640 -0.014 0.000 0.206 21 D C 1.702 178.024 176.300 0.036 0.000 1.046 21 D CA 0.018 54.020 54.000 0.004 0.000 0.865 21 D CB 0.141 40.914 40.800 -0.045 0.000 0.969 21 D HN 0.190 nan 8.370 nan 0.000 0.509 22 I N 1.554 122.136 120.570 0.020 0.000 2.113 22 I HA -0.358 3.804 4.170 -0.014 0.000 0.242 22 I C 2.477 178.785 176.117 0.317 0.000 1.057 22 I CA 1.522 62.930 61.300 0.179 0.000 1.314 22 I CB -0.178 37.913 38.000 0.153 0.000 1.022 22 I HN 0.063 nan 8.210 nan 0.000 0.408 23 E N 1.560 121.877 120.200 0.194 0.000 2.021 23 E HA -0.307 4.035 4.350 -0.014 0.000 0.200 23 E C 2.375 179.086 176.600 0.184 0.000 1.015 23 E CA 2.172 58.679 56.400 0.178 0.000 0.824 23 E CB -0.155 29.610 29.700 0.108 0.000 0.762 23 E HN 0.497 nan 8.360 nan 0.000 0.454 24 R N -0.601 119.990 120.500 0.152 0.000 2.120 24 R HA -0.193 4.138 4.340 -0.014 0.000 0.234 24 R C 2.399 178.798 176.300 0.166 0.000 1.123 24 R CA 1.490 57.679 56.100 0.148 0.000 0.975 24 R CB -0.937 29.448 30.300 0.141 0.000 0.866 24 R HN 0.313 nan 8.270 nan 0.000 0.446 25 Y N 1.375 121.673 120.300 -0.003 0.000 2.089 25 Y HA -0.258 4.283 4.550 -0.015 0.000 0.282 25 Y C 1.807 177.571 175.900 -0.225 0.000 1.139 25 Y CA 1.489 59.500 58.100 -0.147 0.000 1.123 25 Y CB -0.564 37.725 38.460 -0.285 0.000 0.980 25 Y HN -0.067 nan 8.280 nan 0.000 0.493 26 Y N -0.278 120.067 120.300 0.075 0.000 2.293 26 Y HA -0.175 4.368 4.550 -0.011 0.000 0.291 26 Y C 2.650 178.516 175.900 -0.057 0.000 1.137 26 Y CA 1.812 59.892 58.100 -0.033 0.000 1.202 26 Y CB -0.933 37.586 38.460 0.098 0.000 0.990 26 Y HN 0.095 nan 8.280 nan 0.000 0.537 27 T N -1.327 113.293 114.554 0.110 0.000 2.788 27 T HA -0.218 4.124 4.350 -0.014 0.000 0.268 27 T C 1.805 176.501 174.700 -0.005 0.000 1.044 27 T CA 1.608 63.746 62.100 0.064 0.000 1.139 27 T CB -0.342 68.570 68.868 0.074 0.000 0.867 27 T HN 0.463 nan 8.240 nan 0.000 0.454 28 H N 1.085 120.079 119.070 -0.127 0.000 2.326 28 H HA 0.076 4.624 4.556 -0.014 0.000 0.301 28 H C 2.246 177.367 175.328 -0.344 0.000 1.081 28 H CA 1.232 57.186 56.048 -0.156 0.000 1.334 28 H CB -0.425 29.276 29.762 -0.101 0.000 1.385 28 H HN 0.330 nan 8.280 nan 0.000 0.504 29 I N 0.579 120.840 120.570 -0.514 0.000 2.264 29 I HA -0.235 3.927 4.170 -0.014 0.000 0.248 29 I C 1.632 177.685 176.117 -0.106 0.000 1.111 29 I CA 1.209 62.106 61.300 -0.672 0.000 1.382 29 I CB -0.157 37.494 38.000 -0.582 0.000 1.060 29 I HN 0.111 nan 8.210 nan 0.000 0.418 30 R N 0.979 121.460 120.500 -0.032 0.000 2.449 30 R HA 0.199 4.530 4.340 -0.014 0.000 0.262 30 R C -0.279 176.038 176.300 0.027 0.000 1.006 30 R CA -0.189 55.941 56.100 0.051 0.000 1.104 30 R CB 0.009 30.354 30.300 0.076 0.000 1.206 30 R HN 0.195 nan 8.270 nan 0.000 0.538 31 R N 0.029 120.522 120.500 -0.012 0.000 3.127 31 R HA -0.214 4.118 4.340 -0.014 0.000 0.247 31 R C 0.610 176.881 176.300 -0.049 0.000 0.896 31 R CA 0.395 56.469 56.100 -0.044 0.000 0.624 31 R CB -2.279 28.028 30.300 0.012 0.000 1.154 31 R HN 0.679 nan 8.270 nan 0.000 0.474 32 G N -0.115 108.641 108.800 -0.073 0.000 2.162 32 G HA2 -0.378 3.574 3.960 -0.014 0.000 0.260 32 G HA3 -0.378 3.574 3.960 -0.014 0.000 0.260 32 G C 0.059 174.954 174.900 -0.008 0.000 0.976 32 G CA 0.555 45.629 45.100 -0.045 0.000 0.655 32 G HN 0.408 nan 8.290 nan 0.000 0.533 33 R N 0.631 121.136 120.500 0.009 0.000 2.346 33 R HA 0.426 4.758 4.340 -0.014 0.000 0.309 33 R C 0.539 176.862 176.300 0.039 0.000 1.119 33 R CA -0.473 55.642 56.100 0.025 0.000 1.112 33 R CB 0.772 31.092 30.300 0.033 0.000 1.132 33 R HN 0.360 nan 8.270 nan 0.000 0.538 34 K N 3.580 124.002 120.400 0.037 0.000 2.466 34 K HA 0.006 4.318 4.320 -0.014 0.000 0.278 34 K C -1.959 174.670 176.600 0.047 0.000 1.048 34 K CA -0.999 55.317 56.287 0.049 0.000 1.088 34 K CB 0.361 32.885 32.500 0.040 0.000 0.884 34 K HN 0.173 nan 8.250 nan 0.000 0.478 35 P HA -0.044 nan 4.420 nan 0.000 0.267 35 P C -0.727 176.586 177.300 0.022 0.000 1.200 35 P CA 0.069 63.191 63.100 0.037 0.000 0.772 35 P CB 0.517 32.238 31.700 0.035 0.000 0.855 36 E N 3.911 124.116 120.200 0.008 0.000 2.408 36 E HA 0.010 4.352 4.350 -0.014 0.000 0.259 36 E C -1.480 175.120 176.600 -0.000 0.000 1.110 36 E CA -1.557 54.846 56.400 0.005 0.000 0.929 36 E CB -0.595 29.105 29.700 -0.001 0.000 0.971 36 E HN 0.307 nan 8.360 nan 0.000 0.438 37 P HA -0.202 nan 4.420 nan 0.000 0.216 37 P C 0.887 178.181 177.300 -0.010 0.000 1.154 37 P CA 1.446 64.546 63.100 -0.001 0.000 0.865 37 P CB 0.347 32.047 31.700 -0.000 0.000 0.789 38 E N -1.132 119.059 120.200 -0.015 0.000 2.072 38 E HA -0.166 4.175 4.350 -0.014 0.000 0.191 38 E C 2.006 178.584 176.600 -0.038 0.000 0.985 38 E CA 1.043 57.429 56.400 -0.023 0.000 0.801 38 E CB -0.959 28.729 29.700 -0.021 0.000 0.750 38 E HN 0.320 nan 8.360 nan 0.000 0.452 39 M N 0.296 119.871 119.600 -0.041 0.000 2.065 39 M HA -0.196 4.276 4.480 -0.014 0.000 0.259 39 M C 2.012 178.264 176.300 -0.080 0.000 1.069 39 M CA 1.237 56.496 55.300 -0.070 0.000 1.110 39 M CB -0.120 32.440 32.600 -0.066 0.000 1.328 39 M HN 0.063 nan 8.290 nan 0.000 0.405 40 L N 0.726 121.922 121.223 -0.045 0.000 2.010 40 L HA -0.294 4.038 4.340 -0.014 0.000 0.219 40 L C 2.633 179.486 176.870 -0.029 0.000 1.077 40 L CA 2.240 57.066 54.840 -0.023 0.000 0.773 40 L CB -1.331 40.731 42.059 0.006 0.000 0.892 40 L HN 0.501 nan 8.230 nan 0.000 0.436 41 Q N -0.717 119.065 119.800 -0.030 0.000 2.124 41 Q HA -0.219 4.113 4.340 -0.014 0.000 0.202 41 Q C 1.931 177.898 176.000 -0.054 0.000 0.977 41 Q CA 1.961 57.745 55.803 -0.032 0.000 0.850 41 Q CB -0.450 28.272 28.738 -0.027 0.000 0.901 41 Q HN 0.544 nan 8.270 nan 0.000 0.429 42 D N -0.491 119.865 120.400 -0.074 0.000 2.097 42 D HA -0.153 4.479 4.640 -0.014 0.000 0.195 42 D C 1.849 178.059 176.300 -0.151 0.000 0.989 42 D CA 1.267 55.202 54.000 -0.108 0.000 0.827 42 D CB -0.250 40.484 40.800 -0.110 0.000 0.966 42 D HN 0.400 nan 8.370 nan 0.000 0.456 43 L N 0.085 121.219 121.223 -0.148 0.000 2.079 43 L HA -0.172 4.160 4.340 -0.014 0.000 0.210 43 L C 2.617 179.503 176.870 0.026 0.000 1.081 43 L CA 1.237 55.994 54.840 -0.137 0.000 0.752 43 L CB -0.294 41.660 42.059 -0.175 0.000 0.896 43 L HN 0.034 nan 8.230 nan 0.000 0.433 44 K N -0.394 120.019 120.400 0.021 0.000 2.057 44 K HA -0.145 4.166 4.320 -0.014 0.000 0.206 44 K C 1.701 178.311 176.600 0.016 0.000 1.050 44 K CA 1.281 57.603 56.287 0.057 0.000 0.935 44 K CB -0.192 32.317 32.500 0.016 0.000 0.715 44 K HN 0.264 nan 8.250 nan 0.000 0.439 45 D N 0.842 121.207 120.400 -0.059 0.000 2.123 45 D HA -0.133 4.499 4.640 -0.014 0.000 0.196 45 D C 2.012 178.207 176.300 -0.175 0.000 0.992 45 D CA 1.173 55.113 54.000 -0.100 0.000 0.833 45 D CB -0.067 40.663 40.800 -0.117 0.000 0.954 45 D HN 0.188 nan 8.370 nan 0.000 0.455 46 R N -0.336 119.973 120.500 -0.319 0.000 2.073 46 R HA -0.138 4.193 4.340 -0.014 0.000 0.234 46 R C 2.436 178.508 176.300 -0.380 0.000 1.134 46 R CA 0.898 56.641 56.100 -0.595 0.000 0.952 46 R CB -0.561 29.114 30.300 -1.040 0.000 0.850 46 R HN 0.279 nan 8.270 nan 0.000 0.433 47 Y N 1.296 121.479 120.300 -0.195 0.000 2.274 47 Y HA -0.220 4.323 4.550 -0.012 0.000 0.290 47 Y C 2.509 178.365 175.900 -0.074 0.000 1.145 47 Y CA 1.595 59.634 58.100 -0.102 0.000 1.203 47 Y CB -0.229 38.190 38.460 -0.068 0.000 0.984 47 Y HN 0.239 nan 8.280 nan 0.000 0.533 48 E N -0.168 120.067 120.200 0.057 0.000 2.107 48 E HA -0.153 4.189 4.350 -0.014 0.000 0.191 48 E C 2.303 178.899 176.600 -0.006 0.000 0.982 48 E CA 0.855 57.269 56.400 0.023 0.000 0.809 48 E CB -0.172 29.527 29.700 -0.002 0.000 0.756 48 E HN 0.361 nan 8.360 nan 0.000 0.459 49 A N 1.602 124.393 122.820 -0.049 0.000 2.019 49 A HA -0.112 4.200 4.320 -0.014 0.000 0.219 49 A C 2.114 179.691 177.584 -0.010 0.000 1.164 49 A CA 1.311 53.318 52.037 -0.049 0.000 0.644 49 A CB -0.741 18.206 19.000 -0.089 0.000 0.805 49 A HN 0.542 nan 8.150 nan 0.000 0.449 50 I N -5.084 115.486 120.570 0.000 0.000 3.875 50 I HA 0.501 4.663 4.170 -0.014 0.000 0.329 50 I C 1.046 177.191 176.117 0.047 0.000 1.295 50 I CA 0.546 61.865 61.300 0.032 0.000 1.129 50 I CB -0.050 37.967 38.000 0.027 0.000 1.008 50 I HN 0.300 nan 8.210 nan 0.000 0.413 51 G N 0.784 109.609 108.800 0.042 0.000 2.143 51 G HA2 0.129 4.081 3.960 -0.014 0.000 0.175 51 G HA3 0.129 4.081 3.960 -0.014 0.000 0.175 51 G C 0.535 175.470 174.900 0.057 0.000 1.004 51 G CA -0.222 44.905 45.100 0.046 0.000 0.671 51 G HN 1.439 nan 8.290 nan 0.000 0.512 52 G N -1.425 107.420 108.800 0.075 0.000 2.746 52 G HA2 0.036 3.987 3.960 -0.014 0.000 0.685 52 G HA3 0.036 3.987 3.960 -0.014 0.000 0.685 52 G C 0.729 175.688 174.900 0.098 0.000 1.350 52 G CA -0.094 45.050 45.100 0.073 0.000 0.837 52 G HN 0.947 nan 8.290 nan 0.000 0.564 53 I N 0.956 121.543 120.570 0.028 0.000 2.429 53 I HA -0.077 4.085 4.170 -0.014 0.000 0.247 53 I C 3.063 179.160 176.117 -0.034 0.000 1.099 53 I CA 1.513 62.783 61.300 -0.049 0.000 1.422 53 I CB -0.614 37.237 38.000 -0.249 0.000 1.112 53 I HN 0.821 nan 8.210 nan 0.000 0.430 54 S N 1.815 117.505 115.700 -0.017 0.000 2.399 54 S HA -0.190 4.272 4.470 -0.014 0.000 0.235 54 S C -0.402 174.217 174.600 0.031 0.000 1.063 54 S CA 1.514 59.721 58.200 0.011 0.000 1.070 54 S CB -2.389 60.820 63.200 0.015 0.000 0.904 54 S HN 0.295 nan 8.310 nan 0.000 0.456 55 P HA 0.080 nan 4.420 nan 0.000 0.223 55 P C 1.471 178.825 177.300 0.090 0.000 1.151 55 P CA 0.645 63.784 63.100 0.065 0.000 0.787 55 P CB -0.141 31.601 31.700 0.070 0.000 0.788 56 L N -0.618 120.649 121.223 0.074 0.000 1.961 56 L HA -0.133 4.199 4.340 -0.014 0.000 0.209 56 L C 2.486 179.361 176.870 0.009 0.000 1.075 56 L CA 1.839 56.725 54.840 0.076 0.000 0.749 56 L CB -1.707 40.348 42.059 -0.006 0.000 0.890 56 L HN -0.062 nan 8.230 nan 0.000 0.433 57 A N -0.209 122.559 122.820 -0.087 0.000 1.986 57 A HA -0.323 3.989 4.320 -0.014 0.000 0.220 57 A C 2.175 179.809 177.584 0.083 0.000 1.171 57 A CA 2.148 54.143 52.037 -0.070 0.000 0.640 57 A CB -0.645 18.288 19.000 -0.110 0.000 0.811 57 A HN 0.519 nan 8.150 nan 0.000 0.451 58 Q N 0.409 120.265 119.800 0.093 0.000 1.998 58 Q HA -0.210 4.122 4.340 -0.014 0.000 0.209 58 Q C 1.701 177.769 176.000 0.113 0.000 1.002 58 Q CA 2.445 58.304 55.803 0.093 0.000 0.858 58 Q CB -0.645 28.137 28.738 0.073 0.000 0.932 58 Q HN 0.668 nan 8.270 nan 0.000 0.416 59 I N 0.105 120.765 120.570 0.150 0.000 2.113 59 I HA -0.423 3.739 4.170 -0.014 0.000 0.242 59 I C 2.189 178.411 176.117 0.176 0.000 1.057 59 I CA 2.003 63.401 61.300 0.163 0.000 1.314 59 I CB -0.869 37.257 38.000 0.210 0.000 1.022 59 I HN 0.323 nan 8.210 nan 0.000 0.408 60 T N -0.502 114.187 114.554 0.225 0.000 2.720 60 T HA -0.256 4.085 4.350 -0.014 0.000 0.268 60 T C 1.783 176.586 174.700 0.171 0.000 1.037 60 T CA 1.809 64.038 62.100 0.215 0.000 1.144 60 T CB -0.306 68.693 68.868 0.217 0.000 0.864 60 T HN 0.332 nan 8.240 nan 0.000 0.444 61 E N 0.960 121.245 120.200 0.141 0.000 2.106 61 E HA -0.138 4.204 4.350 -0.014 0.000 0.192 61 E C 2.259 178.927 176.600 0.113 0.000 0.984 61 E CA 1.090 57.557 56.400 0.112 0.000 0.806 61 E CB -0.232 29.490 29.700 0.037 0.000 0.750 61 E HN 0.431 nan 8.360 nan 0.000 0.458 62 Q N 0.099 119.955 119.800 0.095 0.000 2.123 62 Q HA -0.103 4.229 4.340 -0.014 0.000 0.199 62 Q C 1.988 178.060 176.000 0.121 0.000 0.966 62 Q CA 1.631 57.488 55.803 0.090 0.000 0.845 62 Q CB 0.009 28.788 28.738 0.069 0.000 0.907 62 Q HN 0.379 nan 8.270 nan 0.000 0.439 63 Q N -0.758 119.124 119.800 0.136 0.000 2.079 63 Q HA -0.090 4.242 4.340 -0.014 0.000 0.200 63 Q C 2.047 178.109 176.000 0.102 0.000 0.974 63 Q CA 1.269 57.156 55.803 0.141 0.000 0.840 63 Q CB -0.217 28.638 28.738 0.196 0.000 0.898 63 Q HN 0.495 nan 8.270 nan 0.000 0.430 64 A N 0.893 123.792 122.820 0.131 0.000 1.858 64 A HA -0.207 4.105 4.320 -0.014 0.000 0.216 64 A C 1.759 179.365 177.584 0.036 0.000 1.190 64 A CA 1.369 53.459 52.037 0.089 0.000 0.617 64 A CB -0.849 18.238 19.000 0.145 0.000 0.827 64 A HN 0.394 nan 8.150 nan 0.000 0.443 65 H N -0.740 118.335 119.070 0.009 0.000 2.423 65 H HA -0.068 4.480 4.556 -0.014 0.000 0.297 65 H C 1.774 177.105 175.328 0.005 0.000 1.075 65 H CA 1.445 57.494 56.048 0.002 0.000 1.342 65 H CB 0.016 29.780 29.762 0.002 0.000 1.395 65 H HN 0.440 nan 8.280 nan 0.000 0.530 66 N N 0.722 119.486 118.700 0.106 0.000 2.188 66 N HA -0.106 4.626 4.740 -0.014 0.000 0.184 66 N C 1.950 177.472 175.510 0.020 0.000 1.018 66 N CA 0.350 53.431 53.050 0.052 0.000 0.858 66 N CB -0.249 38.258 38.487 0.034 0.000 0.989 66 N HN 0.186 nan 8.380 nan 0.000 0.426 67 L N 1.497 122.709 121.223 -0.019 0.000 2.044 67 L HA -0.036 4.296 4.340 -0.014 0.000 0.205 67 L C 2.128 178.948 176.870 -0.084 0.000 1.075 67 L CA 1.685 56.481 54.840 -0.073 0.000 0.747 67 L CB -0.863 41.108 42.059 -0.147 0.000 0.903 67 L HN 0.231 nan 8.230 nan 0.000 0.435 68 E N -0.834 119.309 120.200 -0.096 0.000 2.049 68 E HA -0.349 3.992 4.350 -0.014 0.000 0.198 68 E C 2.190 178.782 176.600 -0.013 0.000 1.007 68 E CA 1.960 58.306 56.400 -0.089 0.000 0.809 68 E CB -0.297 29.305 29.700 -0.163 0.000 0.749 68 E HN 0.707 nan 8.360 nan 0.000 0.450 69 Q N -0.411 119.395 119.800 0.011 0.000 2.079 69 Q HA -0.224 4.108 4.340 -0.014 0.000 0.200 69 Q C 2.291 178.337 176.000 0.078 0.000 0.974 69 Q CA 1.549 57.381 55.803 0.048 0.000 0.840 69 Q CB -0.232 28.541 28.738 0.059 0.000 0.898 69 Q HN 0.518 nan 8.270 nan 0.000 0.430 70 H N 0.082 119.132 119.070 -0.034 0.000 2.290 70 H HA -0.137 4.411 4.556 -0.013 0.000 0.298 70 H C 2.116 177.422 175.328 -0.037 0.000 1.087 70 H CA 1.562 57.586 56.048 -0.041 0.000 1.291 70 H CB -0.014 29.706 29.762 -0.071 0.000 1.369 70 H HN 0.279 nan 8.280 nan 0.000 0.492 71 L N 0.803 121.955 121.223 -0.120 0.000 2.127 71 L HA -0.205 4.126 4.340 -0.014 0.000 0.211 71 L C 1.982 178.874 176.870 0.038 0.000 1.089 71 L CA 0.916 55.661 54.840 -0.159 0.000 0.757 71 L CB -0.305 41.537 42.059 -0.362 0.000 0.899 71 L HN 0.329 nan 8.230 nan 0.000 0.434 72 N N -0.068 118.681 118.700 0.082 0.000 2.494 72 N HA -0.116 4.616 4.740 -0.014 0.000 0.182 72 N C 1.315 176.840 175.510 0.026 0.000 1.076 72 N CA 0.848 53.960 53.050 0.103 0.000 0.908 72 N CB 0.132 38.675 38.487 0.093 0.000 0.967 72 N HN 0.615 nan 8.380 nan 0.000 0.449 73 E N -0.110 120.075 120.200 -0.025 0.000 2.434 73 E HA 0.091 4.433 4.350 -0.014 0.000 0.207 73 E C 1.547 178.101 176.600 -0.077 0.000 0.929 73 E CA 0.047 56.427 56.400 -0.034 0.000 1.001 73 E CB -0.085 29.615 29.700 -0.000 0.000 1.016 73 E HN 0.373 nan 8.360 nan 0.000 0.502 74 I N -0.023 120.445 120.570 -0.170 0.000 3.564 74 I HA 0.071 4.233 4.170 -0.014 0.000 0.294 74 I C -0.054 176.011 176.117 -0.088 0.000 1.289 74 I CA -0.219 60.978 61.300 -0.172 0.000 1.325 74 I CB -0.256 37.541 38.000 -0.337 0.000 1.039 74 I HN -0.059 nan 8.210 nan 0.000 0.474 75 Q N -0.092 119.679 119.800 -0.049 0.000 2.472 75 Q HA 0.351 4.683 4.340 -0.014 0.000 0.281 75 Q C -1.365 174.629 176.000 -0.010 0.000 0.997 75 Q CA -0.725 55.067 55.803 -0.018 0.000 0.828 75 Q CB 1.113 29.854 28.738 0.004 0.000 1.443 75 Q HN 0.157 nan 8.270 nan 0.000 0.390 76 D N 0.850 121.240 120.400 -0.017 0.000 2.538 76 D HA 0.113 4.745 4.640 -0.014 0.000 0.231 76 D C -0.157 176.120 176.300 -0.038 0.000 1.229 76 D CA 0.083 54.069 54.000 -0.024 0.000 0.828 76 D CB 0.741 41.529 40.800 -0.021 0.000 1.035 76 D HN 0.742 nan 8.370 nan 0.000 0.495 77 E N 0.432 120.604 120.200 -0.045 0.000 2.166 77 E HA 0.183 4.524 4.350 -0.014 0.000 0.192 77 E C 0.693 177.225 176.600 -0.113 0.000 0.967 77 E CA 0.514 56.877 56.400 -0.063 0.000 0.840 77 E CB 1.247 30.917 29.700 -0.050 0.000 0.795 77 E HN 0.223 nan 8.360 nan 0.000 0.470 78 I N 0.521 120.994 120.570 -0.163 0.000 2.569 78 I HA 0.202 4.364 4.170 -0.014 0.000 0.296 78 I C -0.413 175.482 176.117 -0.371 0.000 1.028 78 I CA -0.685 60.410 61.300 -0.342 0.000 1.082 78 I CB 2.410 40.052 38.000 -0.598 0.000 1.264 78 I HN -0.193 nan 8.210 nan 0.000 0.429 79 T N 5.633 119.963 114.554 -0.374 0.000 2.772 79 T HA 0.573 4.915 4.350 -0.014 0.000 0.288 79 T C -0.780 173.738 174.700 -0.303 0.000 0.994 79 T CA -0.258 61.708 62.100 -0.223 0.000 0.951 79 T CB 0.082 68.885 68.868 -0.108 0.000 0.933 79 T HN 0.189 nan 8.240 nan 0.000 0.447 80 F N 3.504 123.441 119.950 -0.021 0.000 2.399 80 F HA 0.682 5.202 4.527 -0.013 0.000 0.328 80 F C 0.507 176.298 175.800 -0.014 0.000 1.084 80 F CA -0.917 57.076 58.000 -0.012 0.000 1.053 80 F CB 1.307 40.291 39.000 -0.026 0.000 1.209 80 F HN 0.280 nan 8.300 nan 0.000 0.502 81 K N 2.011 122.550 120.400 0.231 0.000 2.656 81 K HA 0.649 4.961 4.320 -0.014 0.000 0.241 81 K C -1.031 175.636 176.600 0.112 0.000 0.967 81 K CA -0.404 55.945 56.287 0.104 0.000 0.946 81 K CB 0.980 33.564 32.500 0.140 0.000 1.164 81 K HN 0.652 nan 8.250 nan 0.000 0.459 82 A N 3.682 126.454 122.820 -0.081 0.000 2.498 82 A HA 0.464 4.776 4.320 -0.014 0.000 0.239 82 A C -1.047 176.442 177.584 -0.158 0.000 1.068 82 A CA 0.382 52.372 52.037 -0.078 0.000 0.766 82 A CB -0.110 18.747 19.000 -0.238 0.000 1.003 82 A HN 0.638 nan 8.150 nan 0.000 0.497 83 Y N 0.383 120.687 120.300 0.008 0.000 2.433 83 Y HA 0.453 4.995 4.550 -0.014 0.000 0.337 83 Y C -0.152 175.779 175.900 0.051 0.000 1.026 83 Y CA -0.492 57.631 58.100 0.039 0.000 1.037 83 Y CB 1.887 40.373 38.460 0.043 0.000 1.245 83 Y HN 0.537 nan 8.280 nan 0.000 0.443 84 I N 3.006 123.693 120.570 0.195 0.000 2.321 84 I HA 0.523 4.685 4.170 -0.014 0.000 0.291 84 I C 0.430 176.618 176.117 0.118 0.000 0.998 84 I CA -0.436 60.950 61.300 0.144 0.000 1.227 84 I CB 1.245 39.320 38.000 0.125 0.000 1.368 84 I HN 0.829 nan 8.210 nan 0.000 0.466 85 G N 7.499 116.355 108.800 0.094 0.000 2.502 85 G HA2 0.663 4.615 3.960 -0.014 0.000 0.311 85 G HA3 0.663 4.615 3.960 -0.014 0.000 0.311 85 G C -0.598 174.292 174.900 -0.018 0.000 1.270 85 G CA -0.382 44.747 45.100 0.047 0.000 0.948 85 G HN 0.404 nan 8.290 nan 0.000 0.487 86 L N 1.334 122.519 121.223 -0.063 0.000 2.376 86 L HA 0.567 4.899 4.340 -0.014 0.000 0.267 86 L C 1.443 178.182 176.870 -0.219 0.000 1.035 86 L CA -0.981 53.776 54.840 -0.138 0.000 0.800 86 L CB 1.640 43.614 42.059 -0.142 0.000 1.290 86 L HN 0.526 nan 8.230 nan 0.000 0.462 87 K N -1.022 119.157 120.400 -0.368 0.000 2.329 87 K HA 0.066 4.378 4.320 -0.014 0.000 0.198 87 K C 1.436 177.746 176.600 -0.484 0.000 1.085 87 K CA 1.130 57.101 56.287 -0.526 0.000 0.961 87 K CB 0.292 32.251 32.500 -0.901 0.000 0.971 87 K HN 0.495 nan 8.250 nan 0.000 0.502 88 H N -0.727 118.101 119.070 -0.404 0.000 2.755 88 H HA 0.428 4.976 4.556 -0.013 0.000 0.273 88 H C -0.415 174.686 175.328 -0.378 0.000 1.055 88 H CA -0.034 55.635 56.048 -0.631 0.000 1.191 88 H CB 0.676 30.001 29.762 -0.729 0.000 1.536 88 H HN 0.126 nan 8.280 nan 0.000 0.529 89 I N 1.245 121.644 120.570 -0.287 0.000 3.004 89 I HA 0.103 4.265 4.170 -0.014 0.000 0.305 89 I C -0.795 174.641 176.117 -1.134 0.000 1.312 89 I CA -1.007 60.002 61.300 -0.485 0.000 0.992 89 I CB 2.306 40.200 38.000 -0.176 0.000 1.282 89 I HN -0.059 nan 8.210 nan 0.000 0.449 90 E N 6.323 125.943 120.200 -0.967 0.000 2.373 90 E HA 0.322 4.664 4.350 -0.014 0.000 0.263 90 E C -2.694 173.765 176.600 -0.236 0.000 1.073 90 E CA -1.704 54.230 56.400 -0.776 0.000 0.894 90 E CB 0.528 30.018 29.700 -0.349 0.000 1.008 90 E HN 0.199 nan 8.360 nan 0.000 0.420 91 P HA 0.147 nan 4.420 nan 0.000 0.276 91 P C -0.780 176.395 177.300 -0.210 0.000 1.243 91 P CA -0.247 62.762 63.100 -0.150 0.000 0.768 91 P CB 0.121 31.814 31.700 -0.012 0.000 0.856 92 F N 2.094 122.044 119.950 0.000 0.000 2.435 92 F HA 0.149 4.667 4.527 -0.014 0.000 0.316 92 F C 2.421 178.195 175.800 -0.044 0.000 1.220 92 F CA -0.233 57.736 58.000 -0.051 0.000 1.241 92 F CB -0.270 38.701 39.000 -0.049 0.000 1.234 92 F HN 0.253 nan 8.300 nan 0.000 0.569 93 I N 0.169 120.824 120.570 0.141 0.000 2.118 93 I HA -0.310 3.852 4.170 -0.014 0.000 0.241 93 I C 2.005 178.163 176.117 0.068 0.000 1.070 93 I CA 1.571 62.903 61.300 0.054 0.000 1.327 93 I CB -0.347 37.646 38.000 -0.011 0.000 1.034 93 I HN 0.599 nan 8.210 nan 0.000 0.405 94 E N 0.954 121.195 120.200 0.068 0.000 2.130 94 E HA -0.226 4.115 4.350 -0.014 0.000 0.196 94 E C 1.766 178.402 176.600 0.061 0.000 0.998 94 E CA 1.384 57.809 56.400 0.042 0.000 0.806 94 E CB -0.364 29.346 29.700 0.016 0.000 0.738 94 E HN 0.470 nan 8.360 nan 0.000 0.459 95 D N 0.124 120.592 120.400 0.113 0.000 2.092 95 D HA -0.165 4.467 4.640 -0.014 0.000 0.193 95 D C 1.897 178.253 176.300 0.092 0.000 0.994 95 D CA 1.640 55.705 54.000 0.107 0.000 0.828 95 D CB -0.496 40.387 40.800 0.139 0.000 0.963 95 D HN 0.222 nan 8.370 nan 0.000 0.450 96 A N 1.033 123.914 122.820 0.102 0.000 1.873 96 A HA -0.185 4.127 4.320 -0.014 0.000 0.218 96 A C 2.635 180.230 177.584 0.019 0.000 1.193 96 A CA 1.785 53.897 52.037 0.125 0.000 0.629 96 A CB -1.000 18.085 19.000 0.141 0.000 0.826 96 A HN 0.143 nan 8.150 nan 0.000 0.447 97 V N -0.093 119.819 119.914 -0.003 0.000 2.252 97 V HA -0.337 3.775 4.120 -0.014 0.000 0.249 97 V C 3.083 179.156 176.094 -0.034 0.000 1.056 97 V CA 2.315 64.588 62.300 -0.045 0.000 1.022 97 V CB -1.379 30.437 31.823 -0.012 0.000 0.641 97 V HN 0.665 nan 8.190 nan 0.000 0.445 98 A N -0.935 121.883 122.820 -0.004 0.000 1.908 98 A HA -0.303 4.008 4.320 -0.014 0.000 0.218 98 A C 2.290 179.899 177.584 0.042 0.000 1.181 98 A CA 2.152 54.188 52.037 -0.001 0.000 0.627 98 A CB -0.574 18.422 19.000 -0.008 0.000 0.818 98 A HN 0.641 nan 8.150 nan 0.000 0.445 99 E N -0.627 119.608 120.200 0.057 0.000 2.058 99 E HA -0.213 4.128 4.350 -0.014 0.000 0.194 99 E C 2.128 178.773 176.600 0.076 0.000 0.997 99 E CA 1.525 58.001 56.400 0.126 0.000 0.801 99 E CB -0.214 29.642 29.700 0.261 0.000 0.746 99 E HN 0.678 nan 8.360 nan 0.000 0.450 100 M N 0.025 119.484 119.600 -0.234 0.000 2.082 100 M HA -0.230 4.242 4.480 -0.014 0.000 0.258 100 M C 2.533 178.773 176.300 -0.100 0.000 1.069 100 M CA 1.586 56.605 55.300 -0.469 0.000 1.102 100 M CB -0.860 31.306 32.600 -0.724 0.000 1.336 100 M HN 0.297 nan 8.290 nan 0.000 0.404 101 H N 1.050 120.044 119.070 -0.126 0.000 2.289 101 H HA -0.183 4.364 4.556 -0.014 0.000 0.296 101 H C 2.026 177.340 175.328 -0.024 0.000 1.091 101 H CA 2.017 58.028 56.048 -0.062 0.000 1.274 101 H CB -0.229 29.505 29.762 -0.047 0.000 1.364 101 H HN 0.293 nan 8.280 nan 0.000 0.490 102 K N 0.206 120.738 120.400 0.221 0.000 2.147 102 K HA -0.131 4.181 4.320 -0.014 0.000 0.205 102 K C 1.125 177.783 176.600 0.096 0.000 1.049 102 K CA 1.675 58.059 56.287 0.161 0.000 0.936 102 K CB 0.027 32.599 32.500 0.121 0.000 0.722 102 K HN 0.282 nan 8.250 nan 0.000 0.446 103 D N -0.731 119.727 120.400 0.097 0.000 2.363 103 D HA 0.012 4.644 4.640 -0.014 0.000 0.220 103 D C 1.034 177.361 176.300 0.045 0.000 0.994 103 D CA 1.079 55.139 54.000 0.099 0.000 0.890 103 D CB 0.458 41.379 40.800 0.201 0.000 0.906 103 D HN 0.553 nan 8.370 nan 0.000 0.530 104 G N 0.308 109.103 108.800 -0.009 0.000 2.176 104 G HA2 -0.237 3.715 3.960 -0.014 0.000 0.232 104 G HA3 -0.237 3.715 3.960 -0.014 0.000 0.232 104 G C 0.339 175.188 174.900 -0.085 0.000 0.986 104 G CA -0.337 44.726 45.100 -0.062 0.000 0.643 104 G HN 0.215 nan 8.290 nan 0.000 0.522 105 I N 1.934 122.459 120.570 -0.075 0.000 2.752 105 I HA 0.269 4.431 4.170 -0.014 0.000 0.287 105 I C 1.765 177.807 176.117 -0.125 0.000 1.188 105 I CA 1.706 62.957 61.300 -0.082 0.000 1.427 105 I CB 0.818 38.757 38.000 -0.102 0.000 1.365 105 I HN 0.435 nan 8.210 nan 0.000 0.585 106 T N 0.606 115.103 114.554 -0.095 0.000 2.993 106 T HA 0.222 4.564 4.350 -0.014 0.000 0.260 106 T C 0.321 174.986 174.700 -0.058 0.000 0.939 106 T CA -0.313 61.730 62.100 -0.094 0.000 0.886 106 T CB 0.588 69.403 68.868 -0.089 0.000 1.209 106 T HN 0.598 nan 8.240 nan 0.000 0.518 107 E N 0.473 120.645 120.200 -0.047 0.000 2.260 107 E HA 0.667 5.009 4.350 -0.014 0.000 0.266 107 E C -1.600 174.994 176.600 -0.010 0.000 0.887 107 E CA -0.777 55.608 56.400 -0.026 0.000 0.777 107 E CB 1.938 31.619 29.700 -0.031 0.000 1.205 107 E HN 0.483 nan 8.360 nan 0.000 0.414 108 A N 3.035 125.861 122.820 0.009 0.000 2.515 108 A HA 0.726 5.038 4.320 -0.014 0.000 0.296 108 A C -1.595 176.028 177.584 0.065 0.000 1.094 108 A CA -0.662 51.398 52.037 0.038 0.000 0.718 108 A CB 2.156 21.159 19.000 0.004 0.000 1.307 108 A HN 0.396 nan 8.150 nan 0.000 0.408 109 V N 1.436 121.411 119.914 0.103 0.000 2.588 109 V HA 0.779 4.891 4.120 -0.014 0.000 0.304 109 V C -0.186 175.951 176.094 0.073 0.000 1.042 109 V CA 0.301 62.656 62.300 0.092 0.000 0.877 109 V CB 1.955 33.851 31.823 0.121 0.000 0.996 109 V HN 1.632 nan 8.190 nan 0.000 0.425 110 S N 6.920 122.659 115.700 0.066 0.000 2.607 110 S HA 0.863 5.325 4.470 -0.014 0.000 0.303 110 S C -0.783 173.860 174.600 0.073 0.000 1.086 110 S CA -0.727 57.516 58.200 0.072 0.000 0.995 110 S CB 2.027 65.282 63.200 0.092 0.000 1.084 110 S HN 1.081 nan 8.310 nan 0.000 0.507 111 I N 1.341 121.960 120.570 0.082 0.000 2.722 111 I HA 0.527 4.689 4.170 -0.014 0.000 0.292 111 I C -1.763 174.464 176.117 0.183 0.000 1.267 111 I CA -0.918 60.442 61.300 0.100 0.000 1.036 111 I CB 2.014 39.981 38.000 -0.055 0.000 1.281 111 I HN 0.644 nan 8.210 nan 0.000 0.423 112 V N 7.362 127.459 119.914 0.304 0.000 2.472 112 V HA 0.305 4.417 4.120 -0.014 0.000 0.290 112 V C 0.448 176.824 176.094 0.470 0.000 1.037 112 V CA -0.651 61.867 62.300 0.362 0.000 0.908 112 V CB 1.613 33.629 31.823 0.321 0.000 0.985 112 V HN 0.542 nan 8.190 nan 0.000 0.454 113 L N 4.631 126.106 121.223 0.419 0.000 2.511 113 L HA 0.475 4.807 4.340 -0.014 0.000 0.239 113 L C 0.470 177.638 176.870 0.497 0.000 1.400 113 L CA 0.224 55.358 54.840 0.489 0.000 1.226 113 L CB -0.499 41.793 42.059 0.388 0.000 1.475 113 L HN 0.816 nan 8.230 nan 0.000 0.428 114 A N 1.473 124.592 122.820 0.498 0.000 2.522 114 A HA 0.424 4.736 4.320 -0.014 0.000 0.290 114 A C -2.011 175.402 177.584 -0.285 0.000 1.047 114 A CA -0.746 51.387 52.037 0.159 0.000 0.935 114 A CB 1.039 20.121 19.000 0.136 0.000 1.451 114 A HN 0.141 nan 8.150 nan 0.000 0.398 115 P HA -0.186 nan 4.420 nan 0.000 0.215 115 P C 0.246 177.025 177.300 -0.868 0.000 1.157 115 P CA 1.536 63.497 63.100 -1.898 0.000 0.874 115 P CB -0.257 30.556 31.700 -1.479 0.000 0.790 116 H N -1.290 117.686 119.070 -0.155 0.000 2.525 116 H HA 0.375 4.923 4.556 -0.013 0.000 0.339 116 H C -0.077 175.354 175.328 0.171 0.000 1.109 116 H CA -0.873 55.218 56.048 0.071 0.000 1.352 116 H CB -0.096 29.705 29.762 0.066 0.000 1.461 116 H HN 0.009 nan 8.280 nan 0.000 0.533 117 F N 2.276 122.364 119.950 0.230 0.000 2.399 117 F HA 0.406 4.925 4.527 -0.013 0.000 0.342 117 F C 0.069 175.971 175.800 0.170 0.000 1.106 117 F CA -0.257 57.833 58.000 0.150 0.000 1.196 117 F CB 0.696 39.777 39.000 0.135 0.000 1.163 117 F HN 0.634 nan 8.300 nan 0.000 0.547 118 S N 1.958 117.089 115.700 -0.948 0.000 2.541 118 S HA 0.290 4.752 4.470 -0.014 0.000 0.271 118 S C 0.261 174.308 174.600 -0.921 0.000 1.133 118 S CA -0.078 57.722 58.200 -0.666 0.000 0.876 118 S CB 1.168 63.951 63.200 -0.694 0.000 1.105 118 S HN 0.867 nan 8.310 nan 0.000 0.470 119 T N -0.145 114.186 114.554 -0.371 0.000 2.951 119 T HA -0.018 4.324 4.350 -0.014 0.000 0.268 119 T C 1.378 175.940 174.700 -0.231 0.000 1.073 119 T CA 0.933 62.899 62.100 -0.224 0.000 1.134 119 T CB -0.696 68.176 68.868 0.007 0.000 0.884 119 T HN 0.575 nan 8.240 nan 0.000 0.479 120 F N 3.164 122.924 119.950 -0.317 0.000 2.084 120 F HA -0.053 4.467 4.527 -0.012 0.000 0.296 120 F C 2.526 178.148 175.800 -0.296 0.000 1.111 120 F CA 1.718 59.558 58.000 -0.266 0.000 1.224 120 F CB -0.255 38.579 39.000 -0.277 0.000 0.991 120 F HN 0.368 nan 8.300 nan 0.000 0.471 121 S N -0.807 114.771 115.700 -0.203 0.000 2.440 121 S HA -0.002 4.460 4.470 -0.014 0.000 0.194 121 S C 1.914 176.001 174.600 -0.855 0.000 0.952 121 S CA 0.673 58.584 58.200 -0.481 0.000 0.898 121 S CB -0.899 62.066 63.200 -0.391 0.000 0.875 121 S HN 0.105 nan 8.310 nan 0.000 0.581 122 V N 2.989 122.436 119.914 -0.779 0.000 2.222 122 V HA -0.322 3.790 4.120 -0.014 0.000 0.252 122 V C 3.018 178.908 176.094 -0.340 0.000 1.060 122 V CA 2.654 64.610 62.300 -0.572 0.000 1.027 122 V CB -1.249 30.336 31.823 -0.398 0.000 0.644 122 V HN 0.642 nan 8.190 nan 0.000 0.448 123 Q N -0.833 118.719 119.800 -0.413 0.000 2.197 123 Q HA -0.260 4.072 4.340 -0.014 0.000 0.207 123 Q C 2.456 178.421 176.000 -0.059 0.000 0.984 123 Q CA 2.133 57.891 55.803 -0.075 0.000 0.869 123 Q CB -0.189 28.535 28.738 -0.023 0.000 0.906 123 Q HN 0.647 nan 8.270 nan 0.000 0.426 124 S N -1.068 114.546 115.700 -0.143 0.000 2.345 124 S HA -0.115 4.347 4.470 -0.014 0.000 0.219 124 S C 1.635 176.311 174.600 0.126 0.000 1.031 124 S CA 0.818 58.989 58.200 -0.049 0.000 0.984 124 S CB -0.292 62.837 63.200 -0.118 0.000 0.874 124 S HN 0.503 nan 8.310 nan 0.000 0.451 125 Y N 2.627 122.886 120.300 -0.069 0.000 2.151 125 Y HA -0.056 4.485 4.550 -0.014 0.000 0.284 125 Y C 2.518 178.421 175.900 0.005 0.000 1.166 125 Y CA 0.698 58.783 58.100 -0.024 0.000 1.163 125 Y CB -1.371 37.096 38.460 0.012 0.000 0.974 125 Y HN 0.331 nan 8.280 nan 0.000 0.511 126 N N 0.005 118.816 118.700 0.186 0.000 2.142 126 N HA -0.136 4.596 4.740 -0.014 0.000 0.186 126 N C 1.927 177.488 175.510 0.086 0.000 1.023 126 N CA 0.878 54.006 53.050 0.130 0.000 0.852 126 N CB -0.194 38.372 38.487 0.133 0.000 0.998 126 N HN 0.266 nan 8.380 nan 0.000 0.424 127 K N 1.325 121.763 120.400 0.063 0.000 2.155 127 K HA 0.043 4.355 4.320 -0.014 0.000 0.203 127 K C 1.938 178.551 176.600 0.021 0.000 1.052 127 K CA 0.535 56.841 56.287 0.031 0.000 0.948 127 K CB 0.119 32.623 32.500 0.006 0.000 0.728 127 K HN 0.143 nan 8.250 nan 0.000 0.448 128 R N -0.154 120.363 120.500 0.029 0.000 2.073 128 R HA -0.034 4.298 4.340 -0.014 0.000 0.229 128 R C 2.329 178.639 176.300 0.017 0.000 1.120 128 R CA 1.149 57.255 56.100 0.010 0.000 0.967 128 R CB -0.232 30.069 30.300 0.002 0.000 0.862 128 R HN 0.122 nan 8.270 nan 0.000 0.436 129 A N 1.491 124.334 122.820 0.039 0.000 1.902 129 A HA -0.200 4.112 4.320 -0.014 0.000 0.217 129 A C 1.884 179.483 177.584 0.026 0.000 1.181 129 A CA 1.452 53.511 52.037 0.036 0.000 0.623 129 A CB -0.266 18.769 19.000 0.058 0.000 0.818 129 A HN 0.197 nan 8.150 nan 0.000 0.443 130 K N -0.353 120.065 120.400 0.030 0.000 2.097 130 K HA -0.119 4.193 4.320 -0.014 0.000 0.205 130 K C 1.798 178.406 176.600 0.012 0.000 1.050 130 K CA 1.473 57.774 56.287 0.023 0.000 0.938 130 K CB -0.136 32.381 32.500 0.028 0.000 0.718 130 K HN 0.624 nan 8.250 nan 0.000 0.442 131 E N 0.396 120.599 120.200 0.005 0.000 2.285 131 E HA -0.161 4.181 4.350 -0.014 0.000 0.194 131 E C 1.727 178.321 176.600 -0.010 0.000 0.997 131 E CA 0.598 56.995 56.400 -0.005 0.000 0.845 131 E CB 0.189 29.881 29.700 -0.013 0.000 0.782 131 E HN 0.199 nan 8.360 nan 0.000 0.491 132 E N 1.334 121.530 120.200 -0.008 0.000 2.076 132 E HA -0.058 4.283 4.350 -0.014 0.000 0.190 132 E C 1.867 178.459 176.600 -0.014 0.000 0.979 132 E CA 1.246 57.636 56.400 -0.017 0.000 0.807 132 E CB -0.154 29.539 29.700 -0.011 0.000 0.761 132 E HN 0.179 nan 8.360 nan 0.000 0.454 133 A N 0.871 123.694 122.820 0.006 0.000 1.898 133 A HA -0.181 4.131 4.320 -0.014 0.000 0.216 133 A C 2.189 179.791 177.584 0.029 0.000 1.181 133 A CA 1.711 53.765 52.037 0.029 0.000 0.620 133 A CB -0.710 18.308 19.000 0.031 0.000 0.819 133 A HN 0.433 nan 8.150 nan 0.000 0.442 134 E N -0.186 120.022 120.200 0.014 0.000 2.268 134 E HA -0.213 4.129 4.350 -0.014 0.000 0.195 134 E C 1.935 178.536 176.600 0.002 0.000 0.995 134 E CA 1.370 57.777 56.400 0.011 0.000 0.836 134 E CB -0.095 29.608 29.700 0.005 0.000 0.763 134 E HN 0.644 nan 8.360 nan 0.000 0.491 135 K N 0.115 120.508 120.400 -0.011 0.000 2.076 135 K HA -0.028 4.284 4.320 -0.014 0.000 0.204 135 K C 2.087 178.660 176.600 -0.045 0.000 1.051 135 K CA 0.664 56.934 56.287 -0.028 0.000 0.949 135 K CB 0.111 32.588 32.500 -0.038 0.000 0.726 135 K HN 0.163 nan 8.250 nan 0.000 0.443 136 L N 0.106 121.289 121.223 -0.066 0.000 2.209 136 L HA 0.140 4.472 4.340 -0.014 0.000 0.207 136 L C 1.012 177.895 176.870 0.021 0.000 1.094 136 L CA 0.405 55.152 54.840 -0.155 0.000 0.790 136 L CB -0.444 41.376 42.059 -0.399 0.000 0.932 136 L HN 0.481 nan 8.230 nan 0.000 0.447 137 G N -0.865 107.986 108.800 0.086 0.000 2.795 137 G HA2 0.025 3.976 3.960 -0.014 0.000 0.664 137 G HA3 0.025 3.976 3.960 -0.014 0.000 0.664 137 G C 0.592 175.594 174.900 0.171 0.000 1.381 137 G CA -0.391 44.775 45.100 0.110 0.000 0.853 137 G HN 0.697 nan 8.290 nan 0.000 0.545 138 G N -2.060 106.782 108.800 0.070 0.000 2.258 138 G HA2 0.181 4.133 3.960 -0.014 0.000 0.274 138 G HA3 0.181 4.133 3.960 -0.014 0.000 0.274 138 G C 0.216 175.089 174.900 -0.045 0.000 1.021 138 G CA 1.478 46.576 45.100 -0.004 0.000 0.798 138 G HN 2.319 nan 8.290 nan 0.000 0.507 139 L N 0.566 121.796 121.223 0.012 0.000 2.562 139 L HA 0.742 5.074 4.340 -0.014 0.000 0.266 139 L C 0.032 176.908 176.870 0.011 0.000 0.949 139 L CA 0.122 54.962 54.840 0.001 0.000 0.879 139 L CB 1.814 43.899 42.059 0.045 0.000 1.278 139 L HN 0.591 nan 8.230 nan 0.000 0.404 140 T N 2.728 117.281 114.554 -0.001 0.000 2.912 140 T HA 0.873 5.215 4.350 -0.014 0.000 0.288 140 T C -0.274 174.432 174.700 0.010 0.000 1.030 140 T CA -0.611 61.493 62.100 0.007 0.000 1.020 140 T CB 1.609 70.480 68.868 0.005 0.000 1.056 140 T HN 0.505 nan 8.240 nan 0.000 0.480 141 I N 1.656 122.238 120.570 0.020 0.000 2.569 141 I HA 0.339 4.501 4.170 -0.014 0.000 0.290 141 I C -0.416 175.724 176.117 0.039 0.000 1.088 141 I CA -0.902 60.415 61.300 0.029 0.000 1.047 141 I CB 2.687 40.706 38.000 0.032 0.000 1.237 141 I HN 0.689 nan 8.210 nan 0.000 0.421 142 T N 3.676 118.257 114.554 0.046 0.000 2.743 142 T HA 0.362 4.704 4.350 -0.014 0.000 0.292 142 T C -0.089 174.649 174.700 0.063 0.000 0.972 142 T CA -0.565 61.565 62.100 0.050 0.000 0.967 142 T CB 0.928 69.825 68.868 0.048 0.000 0.926 142 T HN 0.468 nan 8.240 nan 0.000 0.459 143 S N 2.433 118.177 115.700 0.073 0.000 2.462 143 S HA 0.435 4.897 4.470 -0.014 0.000 0.294 143 S C 0.334 175.001 174.600 0.112 0.000 1.144 143 S CA -0.826 57.432 58.200 0.097 0.000 1.088 143 S CB 1.215 64.481 63.200 0.111 0.000 1.009 143 S HN 0.520 nan 8.310 nan 0.000 0.484 144 V N 3.559 123.550 119.914 0.129 0.000 2.555 144 V HA 0.097 4.209 4.120 -0.014 0.000 0.286 144 V C 1.077 177.306 176.094 0.226 0.000 1.044 144 V CA 0.298 62.695 62.300 0.161 0.000 1.026 144 V CB 0.904 32.826 31.823 0.165 0.000 0.981 144 V HN 0.966 nan 8.190 nan 0.000 0.480 145 E N 2.202 122.538 120.200 0.226 0.000 2.166 145 E HA 0.091 4.433 4.350 -0.014 0.000 0.192 145 E C 0.363 177.186 176.600 0.372 0.000 0.967 145 E CA 0.748 57.337 56.400 0.315 0.000 0.840 145 E CB 0.561 30.359 29.700 0.164 0.000 0.795 145 E HN 0.800 nan 8.360 nan 0.000 0.470 146 S N -0.612 115.259 115.700 0.286 0.000 2.542 146 S HA 0.283 4.745 4.470 -0.014 0.000 0.276 146 S C -1.079 173.631 174.600 0.183 0.000 1.148 146 S CA -1.066 57.266 58.200 0.219 0.000 0.886 146 S CB 0.221 63.638 63.200 0.361 0.000 1.109 146 S HN 0.398 nan 8.310 nan 0.000 0.458 147 W N 1.685 123.018 121.300 0.055 0.000 2.036 147 W HA 0.195 4.847 4.660 -0.013 0.000 0.298 147 W C 0.503 176.961 176.519 -0.102 0.000 0.885 147 W CA -0.297 56.998 57.345 -0.083 0.000 1.488 147 W CB -1.339 28.053 29.460 -0.113 0.000 1.079 147 W HN 0.916 nan 8.180 nan 0.000 0.506 148 Y N 2.457 122.601 120.300 -0.260 0.000 2.315 148 Y HA -0.205 4.337 4.550 -0.013 0.000 0.288 148 Y C 1.729 177.797 175.900 0.280 0.000 1.154 148 Y CA 2.028 60.069 58.100 -0.098 0.000 1.229 148 Y CB -1.007 37.215 38.460 -0.397 0.000 0.980 148 Y HN -0.085 nan 8.280 nan 0.000 0.540 149 D N 0.188 120.100 120.400 -0.813 0.000 2.339 149 D HA -0.043 4.589 4.640 -0.014 0.000 0.217 149 D C 0.156 176.419 176.300 -0.062 0.000 1.050 149 D CA 0.155 53.877 54.000 -0.464 0.000 0.856 149 D CB -0.511 39.830 40.800 -0.765 0.000 0.922 149 D HN 0.506 nan 8.370 nan 0.000 0.518 150 E N 2.076 122.333 120.200 0.095 0.000 2.498 150 E HA 0.023 4.365 4.350 -0.014 0.000 0.252 150 E C -1.721 174.996 176.600 0.194 0.000 1.025 150 E CA -1.331 55.164 56.400 0.157 0.000 0.938 150 E CB 1.150 30.985 29.700 0.224 0.000 0.947 150 E HN -0.109 nan 8.360 nan 0.000 0.478 151 P HA -0.250 nan 4.420 nan 0.000 0.218 151 P C 0.428 177.802 177.300 0.123 0.000 1.154 151 P CA 2.003 65.161 63.100 0.096 0.000 0.872 151 P CB 0.153 31.888 31.700 0.059 0.000 0.790 152 K N -2.250 118.234 120.400 0.139 0.000 2.148 152 K HA -0.133 4.179 4.320 -0.014 0.000 0.204 152 K C 1.980 178.732 176.600 0.254 0.000 1.050 152 K CA 1.058 57.435 56.287 0.150 0.000 0.942 152 K CB -0.580 31.984 32.500 0.108 0.000 0.724 152 K HN 0.124 nan 8.250 nan 0.000 0.446 153 F N 1.355 121.406 119.950 0.169 0.000 2.163 153 F HA -0.137 4.382 4.527 -0.014 0.000 0.297 153 F C 1.792 177.795 175.800 0.338 0.000 1.094 153 F CA 0.820 58.994 58.000 0.290 0.000 1.290 153 F CB -0.329 38.914 39.000 0.406 0.000 1.017 153 F HN -0.303 nan 8.300 nan 0.000 0.483 154 V N -0.142 119.820 119.914 0.080 0.000 2.295 154 V HA -0.308 3.803 4.120 -0.014 0.000 0.246 154 V C 2.385 178.493 176.094 0.023 0.000 1.049 154 V CA 2.401 64.695 62.300 -0.010 0.000 1.024 154 V CB -1.333 30.517 31.823 0.045 0.000 0.648 154 V HN 0.371 nan 8.190 nan 0.000 0.447 155 T N -0.759 113.830 114.554 0.057 0.000 2.721 155 T HA -0.300 4.042 4.350 -0.014 0.000 0.268 155 T C 1.692 176.401 174.700 0.015 0.000 1.038 155 T CA 2.447 64.569 62.100 0.037 0.000 1.145 155 T CB -0.424 68.477 68.868 0.055 0.000 0.858 155 T HN 0.631 nan 8.240 nan 0.000 0.459 156 Y N -0.114 120.149 120.300 -0.062 0.000 2.097 156 Y HA -0.190 4.351 4.550 -0.014 0.000 0.282 156 Y C 2.118 177.886 175.900 -0.220 0.000 1.152 156 Y CA 1.196 59.204 58.100 -0.154 0.000 1.136 156 Y CB -0.575 37.775 38.460 -0.183 0.000 0.975 156 Y HN 0.295 nan 8.280 nan 0.000 0.498 157 W N -0.601 120.619 121.300 -0.133 0.000 2.388 157 W HA -0.175 4.477 4.660 -0.013 0.000 0.294 157 W C 2.426 178.807 176.519 -0.230 0.000 1.212 157 W CA 1.413 58.632 57.345 -0.210 0.000 1.271 157 W CB -0.458 28.904 29.460 -0.163 0.000 1.126 157 W HN -0.113 nan 8.180 nan 0.000 0.535 158 V N 0.494 120.428 119.914 0.035 0.000 2.255 158 V HA -0.341 3.771 4.120 -0.014 0.000 0.247 158 V C 1.827 177.867 176.094 -0.090 0.000 1.051 158 V CA 2.226 64.499 62.300 -0.043 0.000 1.018 158 V CB -0.982 30.807 31.823 -0.057 0.000 0.641 158 V HN 0.070 nan 8.190 nan 0.000 0.445 159 D N -0.260 120.062 120.400 -0.130 0.000 2.133 159 D HA -0.152 4.480 4.640 -0.014 0.000 0.195 159 D C 2.404 178.603 176.300 -0.168 0.000 0.997 159 D CA 1.040 54.952 54.000 -0.146 0.000 0.840 159 D CB -0.305 40.400 40.800 -0.158 0.000 0.947 159 D HN 0.285 nan 8.370 nan 0.000 0.452 160 R N 0.457 120.802 120.500 -0.258 0.000 2.075 160 R HA -0.030 4.302 4.340 -0.014 0.000 0.232 160 R C 2.464 178.747 176.300 -0.028 0.000 1.126 160 R CA 0.324 56.308 56.100 -0.194 0.000 0.963 160 R CB -1.090 29.031 30.300 -0.299 0.000 0.858 160 R HN 0.191 nan 8.270 nan 0.000 0.435 161 V N 1.763 121.686 119.914 0.016 0.000 2.343 161 V HA -0.218 3.894 4.120 -0.014 0.000 0.247 161 V C 2.346 178.453 176.094 0.023 0.000 1.051 161 V CA 1.628 63.955 62.300 0.044 0.000 1.036 161 V CB -0.377 31.427 31.823 -0.032 0.000 0.654 161 V HN 0.308 nan 8.190 nan 0.000 0.451 162 K N -0.108 120.258 120.400 -0.056 0.000 2.057 162 K HA -0.214 4.098 4.320 -0.014 0.000 0.207 162 K C 2.108 178.705 176.600 -0.005 0.000 1.049 162 K CA 1.821 58.073 56.287 -0.057 0.000 0.931 162 K CB -0.178 32.275 32.500 -0.077 0.000 0.714 162 K HN 0.613 nan 8.250 nan 0.000 0.440 163 E N -0.154 120.034 120.200 -0.020 0.000 2.106 163 E HA -0.116 4.226 4.350 -0.014 0.000 0.192 163 E C 1.962 178.550 176.600 -0.020 0.000 0.984 163 E CA 1.257 57.644 56.400 -0.021 0.000 0.806 163 E CB -0.076 29.603 29.700 -0.035 0.000 0.750 163 E HN 0.206 nan 8.360 nan 0.000 0.458 164 T N 0.381 114.930 114.554 -0.008 0.000 2.777 164 T HA -0.141 4.201 4.350 -0.014 0.000 0.266 164 T C 1.439 176.024 174.700 -0.192 0.000 1.040 164 T CA 1.078 63.120 62.100 -0.098 0.000 1.141 164 T CB -0.298 68.534 68.868 -0.061 0.000 0.868 164 T HN 0.176 nan 8.240 nan 0.000 0.444 165 Y N 1.351 121.522 120.300 -0.215 0.000 2.263 165 Y HA 0.123 4.666 4.550 -0.013 0.000 0.292 165 Y C 2.642 178.448 175.900 -0.156 0.000 1.130 165 Y CA 0.297 58.275 58.100 -0.204 0.000 1.179 165 Y CB -0.846 37.524 38.460 -0.150 0.000 0.998 165 Y HN 0.184 nan 8.280 nan 0.000 0.532 166 A N -0.574 122.267 122.820 0.035 0.000 1.908 166 A HA -0.248 4.064 4.320 -0.014 0.000 0.218 166 A C 2.489 180.049 177.584 -0.039 0.000 1.181 166 A CA 2.155 54.190 52.037 -0.003 0.000 0.627 166 A CB -1.180 17.816 19.000 -0.007 0.000 0.818 166 A HN 0.446 nan 8.150 nan 0.000 0.445 167 S N -0.834 114.822 115.700 -0.072 0.000 2.447 167 S HA 0.003 4.464 4.470 -0.014 0.000 0.233 167 S C 1.063 175.606 174.600 -0.095 0.000 1.006 167 S CA 0.491 58.647 58.200 -0.073 0.000 0.957 167 S CB -0.611 62.544 63.200 -0.075 0.000 0.773 167 S HN 0.500 nan 8.310 nan 0.000 0.507 168 M N 2.077 121.568 119.600 -0.182 0.000 2.245 168 M HA 0.283 4.755 4.480 -0.014 0.000 0.330 168 M C -2.168 174.096 176.300 -0.060 0.000 1.098 168 M CA -1.647 53.554 55.300 -0.166 0.000 1.172 168 M CB 0.046 32.469 32.600 -0.295 0.000 1.467 168 M HN 0.075 nan 8.290 nan 0.000 0.454 169 P HA 0.064 nan 4.420 nan 0.000 0.273 169 P C -0.151 177.143 177.300 -0.010 0.000 1.250 169 P CA -0.188 62.914 63.100 0.003 0.000 0.793 169 P CB 0.470 32.185 31.700 0.025 0.000 1.011 170 E N 0.564 120.763 120.200 -0.001 0.000 2.077 170 E HA -0.209 4.133 4.350 -0.014 0.000 0.193 170 E C 1.374 177.974 176.600 0.001 0.000 0.989 170 E CA 1.423 57.822 56.400 -0.001 0.000 0.800 170 E CB -0.290 29.413 29.700 0.003 0.000 0.746 170 E HN 0.615 nan 8.360 nan 0.000 0.452 171 D N 0.688 121.092 120.400 0.006 0.000 2.219 171 D HA -0.191 4.440 4.640 -0.014 0.000 0.205 171 D C 1.487 177.793 176.300 0.011 0.000 0.970 171 D CA 0.975 54.981 54.000 0.011 0.000 0.851 171 D CB -0.218 40.592 40.800 0.017 0.000 0.943 171 D HN 0.227 nan 8.370 nan 0.000 0.488 172 E N 0.083 120.285 120.200 0.003 0.000 2.122 172 E HA 0.003 4.345 4.350 -0.014 0.000 0.190 172 E C 2.292 178.848 176.600 -0.074 0.000 0.977 172 E CA -0.069 56.325 56.400 -0.010 0.000 0.820 172 E CB 0.138 29.848 29.700 0.016 0.000 0.770 172 E HN 0.121 nan 8.360 nan 0.000 0.462 173 R N 0.952 121.407 120.500 -0.076 0.000 2.120 173 R HA -0.133 4.199 4.340 -0.014 0.000 0.234 173 R C 1.269 177.574 176.300 0.008 0.000 1.123 173 R CA 1.141 57.200 56.100 -0.068 0.000 0.975 173 R CB 0.117 30.408 30.300 -0.016 0.000 0.866 173 R HN 0.157 nan 8.270 nan 0.000 0.446 174 E N -0.808 119.399 120.200 0.011 0.000 2.479 174 E HA -0.029 4.313 4.350 -0.014 0.000 0.193 174 E C -0.178 176.446 176.600 0.039 0.000 1.049 174 E CA 0.006 56.425 56.400 0.030 0.000 0.870 174 E CB 0.329 30.041 29.700 0.020 0.000 0.944 174 E HN 0.108 nan 8.360 nan 0.000 0.492 175 N N 0.468 119.189 118.700 0.035 0.000 2.622 175 N HA 0.160 4.892 4.740 -0.014 0.000 0.293 175 N C -1.475 174.089 175.510 0.090 0.000 1.788 175 N CA -0.059 53.037 53.050 0.078 0.000 0.860 175 N CB 0.762 39.273 38.487 0.039 0.000 1.388 175 N HN 0.022 nan 8.380 nan 0.000 0.496 176 A N 0.376 123.193 122.820 -0.006 0.000 2.322 176 A HA 0.859 5.171 4.320 -0.014 0.000 0.327 176 A C -0.629 176.713 177.584 -0.402 0.000 1.134 176 A CA -0.542 51.369 52.037 -0.209 0.000 0.831 176 A CB 1.179 19.964 19.000 -0.358 0.000 1.288 176 A HN 0.355 nan 8.150 nan 0.000 0.472 177 M N 1.071 120.246 119.600 -0.708 0.000 2.326 177 M HA 0.612 5.083 4.480 -0.014 0.000 0.306 177 M C -1.957 174.089 176.300 -0.423 0.000 1.054 177 M CA -0.935 53.863 55.300 -0.837 0.000 0.922 177 M CB 1.520 33.233 32.600 -1.479 0.000 1.632 177 M HN 0.572 nan 8.290 nan 0.000 0.436 178 L N 6.736 127.831 121.223 -0.212 0.000 2.262 178 L HA 0.617 4.949 4.340 -0.014 0.000 0.288 178 L C -1.518 175.275 176.870 -0.129 0.000 1.035 178 L CA 0.105 54.881 54.840 -0.107 0.000 0.820 178 L CB 0.344 42.400 42.059 -0.004 0.000 1.204 178 L HN 0.765 nan 8.230 nan 0.000 0.424 179 I N 6.580 127.011 120.570 -0.231 0.000 2.347 179 I HA 0.239 4.401 4.170 -0.014 0.000 0.283 179 I C -0.403 175.621 176.117 -0.155 0.000 1.058 179 I CA -0.718 60.467 61.300 -0.191 0.000 1.202 179 I CB 1.168 39.023 38.000 -0.241 0.000 1.386 179 I HN 0.273 nan 8.210 nan 0.000 0.475 180 V N 5.724 125.544 119.914 -0.157 0.000 2.583 180 V HA 0.385 4.497 4.120 -0.014 0.000 0.287 180 V C 0.506 176.439 176.094 -0.269 0.000 1.051 180 V CA 0.024 62.189 62.300 -0.225 0.000 1.010 180 V CB 1.208 32.889 31.823 -0.237 0.000 0.988 180 V HN 0.912 nan 8.190 nan 0.000 0.478 181 S N 2.844 118.400 115.700 -0.240 0.000 2.671 181 S HA 0.987 5.449 4.470 -0.014 0.000 0.277 181 S C -0.735 173.767 174.600 -0.164 0.000 1.165 181 S CA -0.226 57.819 58.200 -0.258 0.000 0.822 181 S CB 2.276 65.436 63.200 -0.067 0.000 1.150 181 S HN 1.583 nan 8.310 nan 0.000 0.479 182 A N 0.297 123.040 122.820 -0.128 0.000 2.599 182 A HA 0.685 4.996 4.320 -0.014 0.000 0.290 182 A C -1.079 176.723 177.584 0.363 0.000 1.101 182 A CA -0.701 51.351 52.037 0.026 0.000 0.674 182 A CB 0.502 19.389 19.000 -0.189 0.000 1.277 182 A HN 0.989 nan 8.150 nan 0.000 0.419 183 H N 1.083 120.260 119.070 0.179 0.000 3.034 183 H HA 0.198 4.746 4.556 -0.012 0.000 0.324 183 H C 0.877 176.539 175.328 0.556 0.000 1.015 183 H CA 1.678 57.955 56.048 0.382 0.000 1.429 183 H CB 0.900 30.767 29.762 0.174 0.000 1.429 183 H HN 0.715 nan 8.280 nan 0.000 0.585 184 S N 3.733 119.871 115.700 0.729 0.000 2.584 184 S HA 0.415 4.877 4.470 -0.014 0.000 0.270 184 S C -0.157 174.780 174.600 0.561 0.000 1.346 184 S CA -0.585 57.958 58.200 0.573 0.000 1.018 184 S CB 0.289 63.748 63.200 0.433 0.000 0.899 184 S HN 0.555 nan 8.310 nan 0.000 0.542 185 L N 2.703 124.028 121.223 0.170 0.000 2.465 185 L HA 0.465 4.797 4.340 -0.014 0.000 0.257 185 L C -2.548 173.971 176.870 -0.585 0.000 0.988 185 L CA -2.554 52.122 54.840 -0.273 0.000 0.827 185 L CB 2.506 44.338 42.059 -0.378 0.000 1.397 185 L HN 0.480 nan 8.230 nan 0.000 0.410 186 P HA -0.006 nan 4.420 nan 0.000 0.264 186 P C 0.029 177.048 177.300 -0.468 0.000 1.183 186 P CA 0.233 62.733 63.100 -1.000 0.000 0.763 186 P CB 0.504 31.661 31.700 -0.904 0.000 0.807 187 E N 3.426 123.435 120.200 -0.318 0.000 2.204 187 E HA -0.228 4.114 4.350 -0.014 0.000 0.195 187 E C 1.642 178.143 176.600 -0.165 0.000 0.990 187 E CA 0.933 57.213 56.400 -0.200 0.000 0.821 187 E CB -0.120 29.503 29.700 -0.129 0.000 0.750 187 E HN 0.590 nan 8.360 nan 0.000 0.477 188 K N 1.638 121.932 120.400 -0.177 0.000 2.293 188 K HA -0.193 4.119 4.320 -0.014 0.000 0.204 188 K C 2.145 178.673 176.600 -0.120 0.000 1.045 188 K CA 1.709 57.909 56.287 -0.144 0.000 0.933 188 K CB -0.962 31.463 32.500 -0.125 0.000 0.736 188 K HN 0.333 nan 8.250 nan 0.000 0.463 189 I N 0.655 121.179 120.570 -0.076 0.000 2.657 189 I HA -0.256 3.905 4.170 -0.014 0.000 0.261 189 I C 2.091 178.218 176.117 0.016 0.000 1.212 189 I CA 1.560 62.879 61.300 0.033 0.000 1.453 189 I CB -0.602 37.413 38.000 0.025 0.000 1.092 189 I HN 0.172 nan 8.210 nan 0.000 0.452 190 K N 1.649 122.016 120.400 -0.055 0.000 2.209 190 K HA -0.150 4.162 4.320 -0.014 0.000 0.204 190 K C 1.654 178.185 176.600 -0.116 0.000 1.048 190 K CA 1.497 57.754 56.287 -0.050 0.000 0.940 190 K CB -0.464 31.998 32.500 -0.062 0.000 0.729 190 K HN 0.453 nan 8.250 nan 0.000 0.451 191 E N 0.145 120.189 120.200 -0.261 0.000 2.130 191 E HA -0.174 4.168 4.350 -0.014 0.000 0.196 191 E C 0.898 177.167 176.600 -0.553 0.000 0.998 191 E CA 1.320 57.419 56.400 -0.502 0.000 0.806 191 E CB -0.154 29.007 29.700 -0.898 0.000 0.738 191 E HN 0.433 nan 8.360 nan 0.000 0.459 192 F N -0.798 119.161 119.950 0.015 0.000 2.693 192 F HA 0.288 4.807 4.527 -0.014 0.000 0.303 192 F C 1.401 177.229 175.800 0.047 0.000 1.097 192 F CA 0.388 58.406 58.000 0.031 0.000 1.330 192 F CB 0.667 39.689 39.000 0.036 0.000 1.067 192 F HN -0.015 nan 8.300 nan 0.000 0.565 193 G N 0.692 109.573 108.800 0.135 0.000 2.198 193 G HA2 -0.303 3.649 3.960 -0.014 0.000 0.260 193 G HA3 -0.303 3.649 3.960 -0.014 0.000 0.260 193 G C 0.056 175.052 174.900 0.159 0.000 1.025 193 G CA 0.160 45.330 45.100 0.117 0.000 0.769 193 G HN 0.341 nan 8.290 nan 0.000 0.507 194 D N 0.646 121.165 120.400 0.198 0.000 2.520 194 D HA 0.115 4.747 4.640 -0.014 0.000 0.243 194 D C 0.089 176.533 176.300 0.240 0.000 1.160 194 D CA -0.538 53.612 54.000 0.251 0.000 0.877 194 D CB 1.094 42.027 40.800 0.221 0.000 1.150 194 D HN 0.272 nan 8.370 nan 0.000 0.494 195 P HA -0.135 nan 4.420 nan 0.000 0.241 195 P C 1.317 178.767 177.300 0.250 0.000 1.191 195 P CA 0.202 63.439 63.100 0.229 0.000 0.771 195 P CB 0.076 31.898 31.700 0.204 0.000 0.929 196 Y N 3.207 123.612 120.300 0.175 0.000 2.062 196 Y HA -0.211 4.330 4.550 -0.014 0.000 0.276 196 Y C -0.719 175.291 175.900 0.184 0.000 1.189 196 Y CA 2.487 60.673 58.100 0.142 0.000 1.130 196 Y CB -2.088 36.431 38.460 0.099 0.000 0.959 196 Y HN 0.094 nan 8.280 nan 0.000 0.499 197 P HA -0.111 nan 4.420 nan 0.000 0.216 197 P C 1.262 178.684 177.300 0.203 0.000 1.153 197 P CA 2.218 65.500 63.100 0.304 0.000 0.848 197 P CB 0.012 31.881 31.700 0.282 0.000 0.787 198 D N -0.807 119.657 120.400 0.106 0.000 2.144 198 D HA -0.143 4.488 4.640 -0.014 0.000 0.200 198 D C 2.081 178.368 176.300 -0.022 0.000 0.978 198 D CA 1.020 55.054 54.000 0.056 0.000 0.833 198 D CB -0.528 40.298 40.800 0.043 0.000 0.961 198 D HN 0.315 nan 8.370 nan 0.000 0.470 199 Q N -0.159 119.557 119.800 -0.140 0.000 2.124 199 Q HA -0.115 4.217 4.340 -0.014 0.000 0.202 199 Q C 2.219 177.977 176.000 -0.404 0.000 0.977 199 Q CA 0.537 56.074 55.803 -0.444 0.000 0.850 199 Q CB -0.116 28.313 28.738 -0.515 0.000 0.901 199 Q HN 0.228 nan 8.270 nan 0.000 0.429 200 L N 0.417 121.345 121.223 -0.491 0.000 2.005 200 L HA -0.169 4.162 4.340 -0.014 0.000 0.207 200 L C 2.242 178.896 176.870 -0.359 0.000 1.072 200 L CA 1.876 56.315 54.840 -0.667 0.000 0.744 200 L CB -0.689 40.785 42.059 -0.975 0.000 0.895 200 L HN 0.229 nan 8.230 nan 0.000 0.433 201 H N -0.956 117.969 119.070 -0.242 0.000 2.352 201 H HA -0.173 4.375 4.556 -0.014 0.000 0.299 201 H C 2.077 177.386 175.328 -0.032 0.000 1.097 201 H CA 1.671 57.657 56.048 -0.104 0.000 1.311 201 H CB 0.187 29.920 29.762 -0.048 0.000 1.377 201 H HN 0.389 nan 8.280 nan 0.000 0.504 202 E N 0.852 121.100 120.200 0.079 0.000 2.110 202 E HA -0.095 4.247 4.350 -0.014 0.000 0.193 202 E C 2.391 179.072 176.600 0.135 0.000 0.988 202 E CA 1.055 57.526 56.400 0.118 0.000 0.804 202 E CB -0.082 29.712 29.700 0.156 0.000 0.745 202 E HN 0.142 nan 8.360 nan 0.000 0.458 203 S N -0.163 115.605 115.700 0.114 0.000 2.368 203 S HA -0.111 4.351 4.470 -0.014 0.000 0.225 203 S C 1.945 176.537 174.600 -0.012 0.000 1.030 203 S CA 1.028 59.323 58.200 0.159 0.000 0.999 203 S CB -0.380 62.972 63.200 0.255 0.000 0.844 203 S HN 0.498 nan 8.310 nan 0.000 0.459 204 A N 1.731 124.506 122.820 -0.076 0.000 1.930 204 A HA -0.079 4.233 4.320 -0.014 0.000 0.217 204 A C 2.057 179.467 177.584 -0.291 0.000 1.175 204 A CA 1.378 53.325 52.037 -0.150 0.000 0.627 204 A CB -0.384 18.602 19.000 -0.023 0.000 0.815 204 A HN 0.298 nan 8.150 nan 0.000 0.443 205 K N 0.275 120.617 120.400 -0.097 0.000 2.103 205 K HA -0.003 4.309 4.320 -0.014 0.000 0.204 205 K C 1.836 178.340 176.600 -0.161 0.000 1.052 205 K CA 1.224 57.439 56.287 -0.119 0.000 0.945 205 K CB -0.481 32.058 32.500 0.066 0.000 0.722 205 K HN 0.513 nan 8.250 nan 0.000 0.443 206 L N 0.583 121.761 121.223 -0.076 0.000 2.017 206 L HA -0.152 4.180 4.340 -0.014 0.000 0.208 206 L C 2.594 179.397 176.870 -0.112 0.000 1.073 206 L CA 1.123 55.932 54.840 -0.052 0.000 0.745 206 L CB -0.353 41.724 42.059 0.029 0.000 0.894 206 L HN 0.083 nan 8.230 nan 0.000 0.432 207 I N -0.209 120.269 120.570 -0.153 0.000 2.202 207 I HA -0.253 3.908 4.170 -0.014 0.000 0.242 207 I C 2.810 178.772 176.117 -0.259 0.000 1.091 207 I CA 1.143 62.341 61.300 -0.171 0.000 1.368 207 I CB -0.457 37.437 38.000 -0.176 0.000 1.058 207 I HN 0.184 nan 8.210 nan 0.000 0.410 208 A N 0.171 122.737 122.820 -0.423 0.000 1.902 208 A HA -0.266 4.045 4.320 -0.014 0.000 0.217 208 A C 2.343 179.729 177.584 -0.330 0.000 1.181 208 A CA 1.900 53.636 52.037 -0.501 0.000 0.623 208 A CB -0.645 17.759 19.000 -0.994 0.000 0.818 208 A HN 0.507 nan 8.150 nan 0.000 0.443 209 E N -0.470 119.572 120.200 -0.264 0.000 2.150 209 E HA -0.112 4.229 4.350 -0.014 0.000 0.193 209 E C 1.984 178.506 176.600 -0.130 0.000 0.985 209 E CA 1.021 57.327 56.400 -0.158 0.000 0.814 209 E CB -0.335 29.302 29.700 -0.105 0.000 0.752 209 E HN 0.525 nan 8.360 nan 0.000 0.466 210 G N 0.349 109.070 108.800 -0.132 0.000 2.430 210 G HA2 -0.092 3.860 3.960 -0.014 0.000 0.216 210 G HA3 -0.092 3.860 3.960 -0.014 0.000 0.216 210 G C 1.458 176.284 174.900 -0.123 0.000 1.146 210 G CA 0.570 45.608 45.100 -0.102 0.000 0.793 210 G HN 0.339 nan 8.290 nan 0.000 0.537 211 A N -0.285 122.431 122.820 -0.174 0.000 2.275 211 A HA 0.493 4.805 4.320 -0.014 0.000 0.212 211 A C 1.779 179.219 177.584 -0.241 0.000 1.201 211 A CA 1.129 53.039 52.037 -0.211 0.000 0.843 211 A CB -0.351 18.484 19.000 -0.274 0.000 0.873 211 A HN 1.544 nan 8.150 nan 0.000 0.492 212 G N -0.725 107.953 108.800 -0.204 0.000 2.256 212 G HA2 -0.134 3.818 3.960 -0.014 0.000 0.272 212 G HA3 -0.134 3.818 3.960 -0.014 0.000 0.272 212 G C -0.145 174.621 174.900 -0.224 0.000 1.076 212 G CA 0.196 45.191 45.100 -0.175 0.000 0.882 212 G HN 0.821 nan 8.290 nan 0.000 0.497 213 V N 0.889 120.641 119.914 -0.269 0.000 2.370 213 V HA 0.575 4.687 4.120 -0.014 0.000 0.283 213 V C 1.293 177.316 176.094 -0.119 0.000 1.023 213 V CA 0.376 62.512 62.300 -0.272 0.000 0.857 213 V CB 1.590 33.174 31.823 -0.398 0.000 0.985 213 V HN 0.843 nan 8.190 nan 0.000 0.443 214 S N 2.522 118.200 115.700 -0.037 0.000 2.517 214 S HA 0.241 4.703 4.470 -0.014 0.000 0.214 214 S C 0.434 175.094 174.600 0.100 0.000 0.991 214 S CA -0.151 58.072 58.200 0.039 0.000 0.906 214 S CB 0.259 63.470 63.200 0.019 0.000 0.789 214 S HN 0.661 nan 8.310 nan 0.000 0.513 215 E N 1.562 121.807 120.200 0.075 0.000 2.102 215 E HA 0.478 4.819 4.350 -0.014 0.000 0.263 215 E C -1.318 175.310 176.600 0.047 0.000 0.894 215 E CA -0.496 55.922 56.400 0.031 0.000 0.746 215 E CB 1.376 31.066 29.700 -0.016 0.000 1.129 215 E HN 0.659 nan 8.360 nan 0.000 0.416 216 Y N 0.094 120.299 120.300 -0.158 0.000 2.656 216 Y HA 0.756 5.298 4.550 -0.014 0.000 0.334 216 Y C -1.890 173.921 175.900 -0.148 0.000 1.179 216 Y CA -1.243 56.748 58.100 -0.180 0.000 1.050 216 Y CB 0.882 39.244 38.460 -0.163 0.000 1.308 216 Y HN 0.353 nan 8.280 nan 0.000 0.456 217 A N 1.297 123.981 122.820 -0.226 0.000 2.539 217 A HA 0.781 5.093 4.320 -0.014 0.000 0.296 217 A C -1.993 175.480 177.584 -0.185 0.000 1.073 217 A CA -0.839 51.025 52.037 -0.287 0.000 0.700 217 A CB 1.645 20.543 19.000 -0.170 0.000 1.296 217 A HN 0.862 nan 8.150 nan 0.000 0.405 218 V N 0.995 120.751 119.914 -0.263 0.000 2.472 218 V HA 0.778 4.889 4.120 -0.014 0.000 0.290 218 V C 0.790 176.661 176.094 -0.371 0.000 1.037 218 V CA 0.618 62.669 62.300 -0.414 0.000 0.908 218 V CB 1.394 32.738 31.823 -0.798 0.000 0.985 218 V HN 1.410 nan 8.190 nan 0.000 0.454 219 G N 2.828 111.352 108.800 -0.460 0.000 2.727 219 G HA2 0.702 4.654 3.960 -0.014 0.000 0.289 219 G HA3 0.702 4.654 3.960 -0.014 0.000 0.289 219 G C -2.331 172.256 174.900 -0.522 0.000 1.418 219 G CA -0.649 44.261 45.100 -0.316 0.000 0.818 219 G HN 0.559 nan 8.290 nan 0.000 0.486 220 W N -0.434 120.880 121.300 0.023 0.000 2.962 220 W HA 0.682 5.333 4.660 -0.016 0.000 0.341 220 W C 0.067 176.623 176.519 0.062 0.000 1.155 220 W CA -0.642 56.736 57.345 0.056 0.000 1.165 220 W CB 1.971 31.484 29.460 0.089 0.000 1.435 220 W HN 0.817 nan 8.180 nan 0.000 0.546 221 Q N -1.012 118.982 119.800 0.325 0.000 2.615 221 Q HA 0.633 4.964 4.340 -0.014 0.000 0.298 221 Q C -0.094 175.934 176.000 0.046 0.000 1.023 221 Q CA -0.811 55.079 55.803 0.146 0.000 0.768 221 Q CB 1.737 30.528 28.738 0.088 0.000 1.500 221 Q HN 0.464 nan 8.270 nan 0.000 0.441 222 S N -1.167 114.487 115.700 -0.076 0.000 3.358 222 S HA -0.273 4.188 4.470 -0.014 0.000 0.309 222 S C 0.062 174.547 174.600 -0.192 0.000 1.247 222 S CA 1.486 59.563 58.200 -0.205 0.000 0.961 222 S CB -2.117 60.808 63.200 -0.460 0.000 1.074 222 S HN 0.789 nan 8.310 nan 0.000 0.625 223 E N 1.221 121.315 120.200 -0.177 0.000 2.467 223 E HA 0.377 4.719 4.350 -0.014 0.000 0.264 223 E C 0.944 177.046 176.600 -0.830 0.000 1.020 223 E CA 0.221 56.311 56.400 -0.517 0.000 0.945 223 E CB 0.236 29.635 29.700 -0.502 0.000 0.942 223 E HN 0.380 nan 8.360 nan 0.000 0.449 224 G N 1.606 109.409 108.800 -1.661 0.000 2.535 224 G HA2 0.051 4.003 3.960 -0.014 0.000 0.282 224 G HA3 0.051 4.003 3.960 -0.014 0.000 0.282 224 G C -0.693 173.798 174.900 -0.682 0.000 1.350 224 G CA -0.722 43.874 45.100 -0.841 0.000 1.039 224 G HN 0.787 nan 8.290 nan 0.000 0.509 225 N N -0.583 118.021 118.700 -0.161 0.000 2.558 225 N HA 0.453 5.185 4.740 -0.014 0.000 0.242 225 N C -0.746 174.858 175.510 0.156 0.000 0.979 225 N CA -0.411 52.620 53.050 -0.033 0.000 0.931 225 N CB 0.738 39.218 38.487 -0.012 0.000 1.122 225 N HN 0.640 nan 8.380 nan 0.000 0.508 226 T N 0.563 115.277 114.554 0.267 0.000 2.932 226 T HA 0.373 4.715 4.350 -0.014 0.000 0.318 226 T C -1.985 172.860 174.700 0.241 0.000 1.265 226 T CA -1.196 61.082 62.100 0.297 0.000 1.036 226 T CB 1.798 70.909 68.868 0.406 0.000 1.209 226 T HN 0.174 nan 8.240 nan 0.000 0.484 227 P HA -0.075 nan 4.420 nan 0.000 0.216 227 P C 0.210 177.580 177.300 0.117 0.000 1.153 227 P CA 1.106 64.272 63.100 0.110 0.000 0.858 227 P CB -0.336 31.408 31.700 0.074 0.000 0.789 228 D N 1.709 122.176 120.400 0.112 0.000 2.414 228 D HA 0.093 4.725 4.640 -0.014 0.000 0.242 228 D C -2.094 174.284 176.300 0.131 0.000 1.129 228 D CA -1.766 52.274 54.000 0.067 0.000 0.885 228 D CB 0.094 40.889 40.800 -0.009 0.000 1.198 228 D HN 0.189 nan 8.370 nan 0.000 0.437 229 P HA 0.026 nan 4.420 nan 0.000 0.269 229 P C -0.995 176.385 177.300 0.133 0.000 1.209 229 P CA -0.171 63.018 63.100 0.149 0.000 0.776 229 P CB 0.455 32.192 31.700 0.062 0.000 0.876 230 W N 1.242 122.505 121.300 -0.061 0.000 2.655 230 W HA 0.445 5.100 4.660 -0.009 0.000 0.358 230 W C 0.202 176.621 176.519 -0.168 0.000 1.100 230 W CA -0.774 56.507 57.345 -0.107 0.000 1.195 230 W CB 0.502 29.917 29.460 -0.075 0.000 1.403 230 W HN 0.177 nan 8.180 nan 0.000 0.589 231 L N 2.423 123.596 121.223 -0.084 0.000 2.525 231 L HA 0.367 4.699 4.340 -0.014 0.000 0.278 231 L C 0.853 177.552 176.870 -0.285 0.000 1.218 231 L CA 0.673 55.256 54.840 -0.428 0.000 0.878 231 L CB -0.576 40.787 42.059 -1.159 0.000 1.127 231 L HN 0.605 nan 8.230 nan 0.000 0.492 232 G N 3.422 112.163 108.800 -0.099 0.000 2.921 232 G HA2 0.656 4.607 3.960 -0.014 0.000 0.291 232 G HA3 0.656 4.607 3.960 -0.014 0.000 0.291 232 G C -2.891 172.243 174.900 0.389 0.000 1.370 232 G CA -0.703 44.513 45.100 0.195 0.000 0.847 232 G HN 0.419 nan 8.290 nan 0.000 0.532 233 P HA 0.259 nan 4.420 nan 0.000 0.277 233 P C -0.933 176.508 177.300 0.237 0.000 1.240 233 P CA -0.163 63.062 63.100 0.209 0.000 0.798 233 P CB 1.733 33.519 31.700 0.144 0.000 0.979 234 D N 0.302 120.800 120.400 0.163 0.000 2.399 234 D HA 0.009 4.641 4.640 -0.014 0.000 0.241 234 D C 1.541 177.902 176.300 0.102 0.000 1.133 234 D CA -0.475 53.610 54.000 0.141 0.000 0.890 234 D CB 0.873 41.715 40.800 0.071 0.000 1.201 234 D HN 0.147 nan 8.370 nan 0.000 0.432 235 V N 1.024 120.995 119.914 0.094 0.000 2.380 235 V HA -0.312 3.800 4.120 -0.014 0.000 0.251 235 V C 1.925 178.048 176.094 0.049 0.000 1.063 235 V CA 1.703 64.057 62.300 0.090 0.000 1.055 235 V CB -1.204 30.685 31.823 0.110 0.000 0.657 235 V HN 0.631 nan 8.190 nan 0.000 0.455 236 Q N 0.595 120.389 119.800 -0.010 0.000 2.002 236 Q HA -0.201 4.131 4.340 -0.014 0.000 0.204 236 Q C 2.245 178.225 176.000 -0.033 0.000 0.988 236 Q CA 2.229 57.996 55.803 -0.061 0.000 0.843 236 Q CB -0.365 28.321 28.738 -0.087 0.000 0.908 236 Q HN 0.722 nan 8.270 nan 0.000 0.420 237 D N 0.398 120.799 120.400 0.000 0.000 2.144 237 D HA -0.143 4.489 4.640 -0.014 0.000 0.199 237 D C 1.924 178.252 176.300 0.046 0.000 0.984 237 D CA 0.680 54.691 54.000 0.020 0.000 0.834 237 D CB -0.144 40.677 40.800 0.034 0.000 0.955 237 D HN 0.110 nan 8.370 nan 0.000 0.465 238 L N 1.186 122.445 121.223 0.061 0.000 2.017 238 L HA -0.148 4.184 4.340 -0.014 0.000 0.208 238 L C 2.240 179.174 176.870 0.106 0.000 1.073 238 L CA 1.735 56.627 54.840 0.086 0.000 0.745 238 L CB -0.922 41.188 42.059 0.084 0.000 0.894 238 L HN -0.072 nan 8.230 nan 0.000 0.432 239 T N -0.610 113.969 114.554 0.041 0.000 2.674 239 T HA -0.239 4.103 4.350 -0.014 0.000 0.265 239 T C 2.014 176.699 174.700 -0.023 0.000 1.039 239 T CA 1.745 63.778 62.100 -0.111 0.000 1.150 239 T CB -0.287 68.375 68.868 -0.344 0.000 0.864 239 T HN 0.316 nan 8.240 nan 0.000 0.427 240 R N 0.717 121.206 120.500 -0.020 0.000 2.091 240 R HA -0.159 4.173 4.340 -0.014 0.000 0.238 240 R C 2.286 178.690 176.300 0.174 0.000 1.136 240 R CA 2.078 58.213 56.100 0.058 0.000 0.959 240 R CB -0.374 29.929 30.300 0.005 0.000 0.856 240 R HN 0.381 nan 8.270 nan 0.000 0.437 241 D N -0.110 120.372 120.400 0.136 0.000 2.097 241 D HA -0.137 4.495 4.640 -0.014 0.000 0.197 241 D C 2.008 178.422 176.300 0.190 0.000 0.984 241 D CA 1.101 55.183 54.000 0.138 0.000 0.826 241 D CB -0.014 40.847 40.800 0.101 0.000 0.973 241 D HN 0.237 nan 8.370 nan 0.000 0.460 242 L N -0.506 120.879 121.223 0.269 0.000 2.083 242 L HA -0.117 4.215 4.340 -0.014 0.000 0.209 242 L C 2.257 179.395 176.870 0.447 0.000 1.083 242 L CA 0.924 55.995 54.840 0.386 0.000 0.752 242 L CB -0.500 41.862 42.059 0.505 0.000 0.899 242 L HN 0.152 nan 8.230 nan 0.000 0.433 243 F N 0.811 121.001 119.950 0.401 0.000 2.146 243 F HA -0.177 4.343 4.527 -0.012 0.000 0.298 243 F C 2.540 178.409 175.800 0.115 0.000 1.096 243 F CA 1.329 59.524 58.000 0.324 0.000 1.275 243 F CB -0.096 39.081 39.000 0.295 0.000 1.008 243 F HN -0.014 nan 8.300 nan 0.000 0.480 244 E N 0.719 121.019 120.200 0.166 0.000 2.097 244 E HA -0.301 4.040 4.350 -0.014 0.000 0.196 244 E C 2.145 178.682 176.600 -0.105 0.000 1.000 244 E CA 2.148 58.567 56.400 0.032 0.000 0.804 244 E CB -0.591 29.169 29.700 0.100 0.000 0.740 244 E HN 0.788 nan 8.360 nan 0.000 0.454 245 Q N -1.001 118.755 119.800 -0.073 0.000 2.250 245 Q HA 0.056 4.388 4.340 -0.014 0.000 0.200 245 Q C 1.618 177.497 176.000 -0.201 0.000 0.941 245 Q CA 0.654 56.396 55.803 -0.101 0.000 0.872 245 Q CB 0.255 28.974 28.738 -0.031 0.000 0.965 245 Q HN -0.084 nan 8.270 nan 0.000 0.480 246 K N -0.322 119.885 120.400 -0.322 0.000 2.464 246 K HA 0.175 4.487 4.320 -0.014 0.000 0.206 246 K C 0.597 176.789 176.600 -0.679 0.000 1.186 246 K CA 0.659 56.632 56.287 -0.523 0.000 0.990 246 K CB 1.448 33.510 32.500 -0.729 0.000 1.003 246 K HN 0.380 nan 8.250 nan 0.000 0.562 247 G N 2.370 110.729 108.800 -0.735 0.000 2.198 247 G HA2 -0.285 3.667 3.960 -0.014 0.000 0.257 247 G HA3 -0.285 3.667 3.960 -0.014 0.000 0.257 247 G C -0.246 174.446 174.900 -0.348 0.000 1.042 247 G CA 0.050 44.648 45.100 -0.837 0.000 0.791 247 G HN 0.156 nan 8.290 nan 0.000 0.502 248 Y N -0.241 120.041 120.300 -0.030 0.000 2.903 248 Y HA 0.137 4.678 4.550 -0.015 0.000 0.338 248 Y C 1.944 177.929 175.900 0.142 0.000 1.265 248 Y CA 1.199 59.253 58.100 -0.076 0.000 1.532 248 Y CB 0.442 38.619 38.460 -0.472 0.000 1.293 248 Y HN 0.399 nan 8.280 nan 0.000 0.609 249 Q N 1.581 121.501 119.800 0.200 0.000 2.408 249 Q HA 0.382 4.714 4.340 -0.014 0.000 0.205 249 Q C -0.101 176.024 176.000 0.208 0.000 0.919 249 Q CA 0.504 56.437 55.803 0.217 0.000 0.932 249 Q CB 0.499 29.316 28.738 0.131 0.000 1.058 249 Q HN 0.659 nan 8.270 nan 0.000 0.517 250 A N 0.287 123.179 122.820 0.121 0.000 2.547 250 A HA 0.666 4.978 4.320 -0.014 0.000 0.297 250 A C -1.754 175.799 177.584 -0.051 0.000 1.056 250 A CA -0.595 51.542 52.037 0.165 0.000 0.688 250 A CB 0.996 20.114 19.000 0.197 0.000 1.282 250 A HN 0.114 nan 8.150 nan 0.000 0.400 251 F N 0.812 120.795 119.950 0.054 0.000 2.520 251 F HA 0.606 5.128 4.527 -0.009 0.000 0.322 251 F C -0.026 175.644 175.800 -0.216 0.000 1.103 251 F CA -0.682 57.230 58.000 -0.147 0.000 0.926 251 F CB 2.564 41.466 39.000 -0.163 0.000 1.154 251 F HN 0.306 nan 8.300 nan 0.000 0.453 252 V N 3.890 123.664 119.914 -0.234 0.000 2.378 252 V HA 0.328 4.440 4.120 -0.014 0.000 0.288 252 V C -1.108 174.770 176.094 -0.359 0.000 1.016 252 V CA -0.985 61.211 62.300 -0.174 0.000 0.840 252 V CB 0.869 32.658 31.823 -0.057 0.000 0.994 252 V HN 0.503 nan 8.190 nan 0.000 0.431 253 Y N 3.446 123.689 120.300 -0.095 0.000 2.335 253 Y HA 0.566 5.108 4.550 -0.014 0.000 0.339 253 Y C 0.189 176.019 175.900 -0.118 0.000 0.987 253 Y CA -0.864 57.182 58.100 -0.090 0.000 1.140 253 Y CB 1.780 40.188 38.460 -0.086 0.000 1.173 253 Y HN 0.342 nan 8.280 nan 0.000 0.486 254 V N 6.096 125.948 119.914 -0.104 0.000 2.289 254 V HA 0.260 4.372 4.120 -0.014 0.000 0.272 254 V C -2.395 173.483 176.094 -0.359 0.000 1.026 254 V CA -1.956 60.109 62.300 -0.392 0.000 0.807 254 V CB 1.160 32.626 31.823 -0.595 0.000 1.044 254 V HN 0.582 nan 8.190 nan 0.000 0.443 255 P HA 0.069 nan 4.420 nan 0.000 0.231 255 P C 1.247 178.619 177.300 0.120 0.000 1.756 255 P CA 0.379 63.541 63.100 0.104 0.000 0.990 255 P CB 0.665 32.513 31.700 0.247 0.000 1.973 256 V N 2.180 121.973 119.914 -0.201 0.000 2.363 256 V HA -0.285 3.826 4.120 -0.014 0.000 0.254 256 V C 2.271 178.547 176.094 0.304 0.000 1.074 256 V CA 2.888 65.140 62.300 -0.081 0.000 1.069 256 V CB -1.214 30.496 31.823 -0.190 0.000 0.659 256 V HN 0.465 nan 8.190 nan 0.000 0.455 257 G N -1.016 107.902 108.800 0.197 0.000 2.469 257 G HA2 -0.193 3.759 3.960 -0.014 0.000 0.220 257 G HA3 -0.193 3.759 3.960 -0.014 0.000 0.220 257 G C 0.501 175.360 174.900 -0.070 0.000 1.136 257 G CA 0.805 45.947 45.100 0.069 0.000 0.759 257 G HN 0.548 nan 8.290 nan 0.000 0.562 258 F N -1.079 119.036 119.950 0.274 0.000 2.403 258 F HA 0.443 4.963 4.527 -0.013 0.000 0.326 258 F C 0.991 176.951 175.800 0.267 0.000 1.081 258 F CA -0.967 57.181 58.000 0.246 0.000 1.041 258 F CB 1.869 40.977 39.000 0.181 0.000 1.234 258 F HN -0.098 nan 8.300 nan 0.000 0.503 259 V N -1.530 118.586 119.914 0.336 0.000 3.380 259 V HA 0.795 4.907 4.120 -0.014 0.000 0.307 259 V C 0.143 176.174 176.094 -0.104 0.000 1.434 259 V CA 0.275 62.645 62.300 0.117 0.000 1.075 259 V CB -0.681 31.236 31.823 0.157 0.000 0.954 259 V HN 0.866 nan 8.190 nan 0.000 0.444 260 A N -0.297 122.462 122.820 -0.103 0.000 2.467 260 A HA 0.668 4.980 4.320 -0.014 0.000 0.301 260 A C -1.702 175.756 177.584 -0.209 0.000 1.126 260 A CA -0.389 51.502 52.037 -0.243 0.000 0.632 260 A CB 0.501 19.247 19.000 -0.423 0.000 1.331 260 A HN 0.101 nan 8.150 nan 0.000 0.482 261 D N 1.802 122.135 120.400 -0.111 0.000 2.608 261 D HA 0.366 4.998 4.640 -0.014 0.000 0.224 261 D C 0.066 176.469 176.300 0.172 0.000 1.123 261 D CA 0.736 54.755 54.000 0.031 0.000 1.030 261 D CB -0.627 40.217 40.800 0.074 0.000 1.093 261 D HN 0.510 nan 8.370 nan 0.000 0.497 262 H N -0.422 118.692 119.070 0.073 0.000 2.649 262 H HA 0.194 4.742 4.556 -0.014 0.000 0.337 262 H C 1.115 176.455 175.328 0.019 0.000 1.282 262 H CA -1.301 54.798 56.048 0.085 0.000 1.333 262 H CB 1.702 31.549 29.762 0.141 0.000 1.787 262 H HN 0.005 nan 8.280 nan 0.000 0.632 263 L N 1.066 122.383 121.223 0.157 0.000 1.997 263 L HA -0.229 4.103 4.340 -0.014 0.000 0.216 263 L C 1.905 178.757 176.870 -0.029 0.000 1.074 263 L CA 1.868 56.696 54.840 -0.019 0.000 0.763 263 L CB -0.496 41.480 42.059 -0.139 0.000 0.890 263 L HN 0.627 nan 8.230 nan 0.000 0.434 264 E N -1.303 118.861 120.200 -0.060 0.000 2.284 264 E HA -0.192 4.150 4.350 -0.014 0.000 0.200 264 E C 1.912 178.276 176.600 -0.393 0.000 1.008 264 E CA 1.366 57.614 56.400 -0.254 0.000 0.829 264 E CB -0.080 29.342 29.700 -0.463 0.000 0.744 264 E HN 0.472 nan 8.360 nan 0.000 0.491 265 V N -0.792 118.943 119.914 -0.298 0.000 2.627 265 V HA -0.026 4.086 4.120 -0.014 0.000 0.239 265 V C 1.952 178.004 176.094 -0.070 0.000 1.077 265 V CA 0.518 62.684 62.300 -0.222 0.000 1.103 265 V CB -0.188 31.541 31.823 -0.157 0.000 0.802 265 V HN 0.199 nan 8.190 nan 0.000 0.482 266 L N -1.173 120.044 121.223 -0.010 0.000 2.131 266 L HA -0.181 4.151 4.340 -0.014 0.000 0.210 266 L C 2.336 179.235 176.870 0.049 0.000 1.092 266 L CA 2.048 56.908 54.840 0.033 0.000 0.759 266 L CB -0.457 41.636 42.059 0.057 0.000 0.903 266 L HN 0.430 nan 8.230 nan 0.000 0.435 267 Y N 0.590 120.834 120.300 -0.094 0.000 2.333 267 Y HA -0.064 4.477 4.550 -0.015 0.000 0.287 267 Y C 2.137 178.010 175.900 -0.046 0.000 1.149 267 Y CA 0.912 58.971 58.100 -0.068 0.000 1.193 267 Y CB -0.065 38.315 38.460 -0.133 0.000 1.175 267 Y HN 0.067 nan 8.280 nan 0.000 0.518 268 D N -0.073 120.323 120.400 -0.007 0.000 2.221 268 D HA -0.173 4.458 4.640 -0.014 0.000 0.204 268 D C 1.384 177.560 176.300 -0.207 0.000 0.982 268 D CA 1.474 55.407 54.000 -0.112 0.000 0.857 268 D CB -0.004 40.741 40.800 -0.092 0.000 0.934 268 D HN 0.357 nan 8.370 nan 0.000 0.475 269 N N -0.091 118.495 118.700 -0.189 0.000 2.523 269 N HA -0.041 4.691 4.740 -0.014 0.000 0.209 269 N C 0.895 176.264 175.510 -0.235 0.000 1.039 269 N CA 0.525 53.457 53.050 -0.196 0.000 1.002 269 N CB -0.109 38.329 38.487 -0.082 0.000 1.270 269 N HN -0.006 nan 8.380 nan 0.000 0.481 270 D N -0.085 120.231 120.400 -0.140 0.000 2.384 270 D HA -0.122 4.510 4.640 -0.014 0.000 0.222 270 D C 1.046 177.093 176.300 -0.423 0.000 0.976 270 D CA 0.752 54.587 54.000 -0.275 0.000 0.915 270 D CB 0.134 40.901 40.800 -0.055 0.000 0.896 270 D HN 0.380 nan 8.370 nan 0.000 0.523 271 Y N 0.500 120.474 120.300 -0.543 0.000 2.817 271 Y HA 0.142 4.682 4.550 -0.017 0.000 0.257 271 Y C 1.906 177.453 175.900 -0.587 0.000 1.055 271 Y CA 0.392 58.125 58.100 -0.611 0.000 1.319 271 Y CB 0.180 38.121 38.460 -0.865 0.000 1.481 271 Y HN -0.233 nan 8.280 nan 0.000 0.471 272 E N -0.158 119.555 120.200 -0.812 0.000 2.031 272 E HA -0.228 4.114 4.350 -0.014 0.000 0.193 272 E C 2.142 178.389 176.600 -0.588 0.000 0.994 272 E CA 1.878 57.846 56.400 -0.719 0.000 0.800 272 E CB -0.449 29.005 29.700 -0.410 0.000 0.752 272 E HN 0.457 nan 8.360 nan 0.000 0.447 273 C N 0.960 119.946 119.300 -0.522 0.000 2.435 273 C HA -0.059 4.393 4.460 -0.014 0.000 0.279 273 C C 2.549 177.241 174.990 -0.497 0.000 1.321 273 C CA 0.591 59.313 59.018 -0.493 0.000 1.752 273 C CB -0.596 26.708 27.740 -0.726 0.000 1.959 273 C HN 0.335 nan 8.230 nan 0.000 0.500 274 K N 1.405 121.372 120.400 -0.721 0.000 2.148 274 K HA -0.056 4.256 4.320 -0.014 0.000 0.204 274 K C 1.728 178.018 176.600 -0.517 0.000 1.050 274 K CA 1.339 57.169 56.287 -0.760 0.000 0.942 274 K CB -0.520 31.409 32.500 -0.952 0.000 0.724 274 K HN 0.282 nan 8.250 nan 0.000 0.446 275 V N 0.025 119.578 119.914 -0.602 0.000 2.343 275 V HA -0.204 3.908 4.120 -0.014 0.000 0.247 275 V C 2.161 178.041 176.094 -0.356 0.000 1.051 275 V CA 1.673 63.670 62.300 -0.505 0.000 1.036 275 V CB -0.140 31.287 31.823 -0.660 0.000 0.654 275 V HN 0.173 nan 8.190 nan 0.000 0.451 276 V N 0.565 120.268 119.914 -0.350 0.000 2.323 276 V HA -0.209 3.903 4.120 -0.014 0.000 0.244 276 V C 2.744 178.665 176.094 -0.287 0.000 1.041 276 V CA 2.318 64.446 62.300 -0.287 0.000 1.025 276 V CB -1.319 30.343 31.823 -0.268 0.000 0.656 276 V HN 0.795 nan 8.190 nan 0.000 0.451 277 T N -1.860 112.539 114.554 -0.258 0.000 2.788 277 T HA -0.232 4.110 4.350 -0.014 0.000 0.268 277 T C 1.546 176.138 174.700 -0.179 0.000 1.044 277 T CA 1.751 63.736 62.100 -0.192 0.000 1.139 277 T CB -0.490 68.383 68.868 0.008 0.000 0.867 277 T HN 0.364 nan 8.240 nan 0.000 0.454 278 D N 1.270 121.555 120.400 -0.193 0.000 2.178 278 D HA -0.011 4.621 4.640 -0.014 0.000 0.202 278 D C 1.872 178.070 176.300 -0.170 0.000 0.974 278 D CA 0.866 54.766 54.000 -0.167 0.000 0.841 278 D CB -0.445 40.247 40.800 -0.180 0.000 0.953 278 D HN 0.510 nan 8.370 nan 0.000 0.478 279 D N -0.276 120.003 120.400 -0.202 0.000 2.123 279 D HA -0.075 4.557 4.640 -0.014 0.000 0.200 279 D C 1.902 178.069 176.300 -0.223 0.000 0.976 279 D CA 0.784 54.672 54.000 -0.185 0.000 0.831 279 D CB -0.003 40.688 40.800 -0.183 0.000 0.974 279 D HN 0.370 nan 8.370 nan 0.000 0.469 280 I N -3.794 116.570 120.570 -0.343 0.000 3.564 280 I HA 0.363 4.525 4.170 -0.014 0.000 0.294 280 I C 1.437 177.277 176.117 -0.462 0.000 1.289 280 I CA 0.551 61.498 61.300 -0.588 0.000 1.325 280 I CB -0.176 37.094 38.000 -1.216 0.000 1.039 280 I HN 0.136 nan 8.210 nan 0.000 0.474 281 G N 1.428 110.085 108.800 -0.238 0.000 2.143 281 G HA2 -0.225 3.727 3.960 -0.014 0.000 0.249 281 G HA3 -0.225 3.727 3.960 -0.014 0.000 0.249 281 G C 0.340 175.218 174.900 -0.037 0.000 0.981 281 G CA 0.085 45.121 45.100 -0.107 0.000 0.665 281 G HN 0.927 nan 8.290 nan 0.000 0.528 282 A N -0.237 122.558 122.820 -0.042 0.000 2.271 282 A HA 0.825 5.136 4.320 -0.014 0.000 0.288 282 A C 0.731 178.378 177.584 0.104 0.000 1.094 282 A CA 0.589 52.704 52.037 0.131 0.000 0.828 282 A CB 0.812 20.022 19.000 0.350 0.000 1.091 282 A HN 0.953 nan 8.150 nan 0.000 0.493 283 S N -0.118 115.659 115.700 0.127 0.000 2.537 283 S HA 0.397 4.859 4.470 -0.014 0.000 0.275 283 S C -0.770 173.796 174.600 -0.057 0.000 1.272 283 S CA -0.028 58.157 58.200 -0.025 0.000 1.050 283 S CB 0.378 63.539 63.200 -0.065 0.000 0.961 283 S HN 0.514 nan 8.310 nan 0.000 0.496 284 Y N 3.146 123.256 120.300 -0.316 0.000 2.308 284 Y HA 0.518 5.061 4.550 -0.012 0.000 0.329 284 Y C -1.295 174.320 175.900 -0.475 0.000 1.111 284 Y CA -0.439 57.542 58.100 -0.198 0.000 1.179 284 Y CB 0.491 38.860 38.460 -0.151 0.000 1.201 284 Y HN 0.589 nan 8.280 nan 0.000 0.483 285 Y N 4.948 124.947 120.300 -0.503 0.000 2.479 285 Y HA 0.561 5.104 4.550 -0.012 0.000 0.338 285 Y C -0.661 174.969 175.900 -0.450 0.000 1.055 285 Y CA -1.304 56.594 58.100 -0.337 0.000 1.023 285 Y CB 1.773 40.134 38.460 -0.165 0.000 1.287 285 Y HN 0.467 nan 8.280 nan 0.000 0.447 286 R N 3.593 124.065 120.500 -0.047 0.000 2.772 286 R HA 0.389 4.721 4.340 -0.014 0.000 0.288 286 R C -3.361 173.045 176.300 0.175 0.000 1.365 286 R CA -1.827 54.300 56.100 0.046 0.000 1.023 286 R CB 1.360 31.680 30.300 0.034 0.000 1.261 286 R HN 0.476 nan 8.270 nan 0.000 0.422 287 P HA 0.006 nan 4.420 nan 0.000 0.269 287 P C -0.392 177.080 177.300 0.285 0.000 1.211 287 P CA -0.196 63.060 63.100 0.260 0.000 0.781 287 P CB 0.595 32.512 31.700 0.361 0.000 0.877 288 E N 1.447 121.750 120.200 0.171 0.000 2.442 288 E HA 0.006 4.347 4.350 -0.014 0.000 0.262 288 E C -0.126 176.584 176.600 0.184 0.000 1.004 288 E CA 0.340 56.830 56.400 0.149 0.000 0.928 288 E CB 0.161 29.916 29.700 0.092 0.000 0.937 288 E HN 0.190 nan 8.360 nan 0.000 0.446 289 M N 5.484 125.188 119.600 0.174 0.000 2.247 289 M HA 0.173 4.644 4.480 -0.014 0.000 0.326 289 M C -1.608 174.635 176.300 -0.095 0.000 1.134 289 M CA -2.388 53.003 55.300 0.152 0.000 1.136 289 M CB -0.205 32.476 32.600 0.135 0.000 1.454 289 M HN 0.363 nan 8.290 nan 0.000 0.467 290 P HA -0.185 nan 4.420 nan 0.000 0.214 290 P C 0.301 177.232 177.300 -0.615 0.000 1.163 290 P CA 1.284 63.804 63.100 -0.966 0.000 0.889 290 P CB 0.160 30.917 31.700 -1.571 0.000 0.790 291 N N -2.133 116.266 118.700 -0.501 0.000 1.188 291 N HA -0.265 4.467 4.740 -0.014 0.000 0.128 291 N C 0.770 176.206 175.510 -0.122 0.000 0.759 291 N CA 2.019 54.927 53.050 -0.235 0.000 0.905 291 N CB -1.866 36.563 38.487 -0.097 0.000 1.156 291 N HN 0.215 nan 8.380 nan 0.000 0.553 292 A N 0.802 123.615 122.820 -0.011 0.000 2.535 292 A HA 0.198 4.509 4.320 -0.014 0.000 0.273 292 A C 0.285 177.901 177.584 0.053 0.000 1.267 292 A CA -0.056 52.024 52.037 0.071 0.000 0.940 292 A CB 0.069 19.106 19.000 0.062 0.000 1.101 292 A HN 0.351 nan 8.150 nan 0.000 0.521 293 K N 0.967 121.380 120.400 0.021 0.000 2.448 293 K HA 0.109 4.421 4.320 -0.014 0.000 0.278 293 K C -1.781 174.830 176.600 0.018 0.000 1.009 293 K CA -1.259 55.038 56.287 0.017 0.000 0.995 293 K CB 0.697 33.204 32.500 0.012 0.000 0.917 293 K HN -0.009 nan 8.250 nan 0.000 0.481 294 P HA -0.280 nan 4.420 nan 0.000 0.217 294 P C 0.952 178.200 177.300 -0.087 0.000 1.158 294 P CA 1.397 64.442 63.100 -0.091 0.000 0.887 294 P CB 0.205 31.865 31.700 -0.068 0.000 0.792 295 E N -1.950 118.253 120.200 0.004 0.000 2.097 295 E HA -0.232 4.110 4.350 -0.014 0.000 0.196 295 E C 1.833 178.458 176.600 0.043 0.000 1.000 295 E CA 0.975 57.407 56.400 0.052 0.000 0.804 295 E CB -0.476 29.326 29.700 0.169 0.000 0.740 295 E HN 0.145 nan 8.360 nan 0.000 0.454 296 F N 1.073 120.916 119.950 -0.178 0.000 2.163 296 F HA -0.158 4.361 4.527 -0.013 0.000 0.297 296 F C 1.929 177.613 175.800 -0.193 0.000 1.094 296 F CA 0.889 58.748 58.000 -0.235 0.000 1.290 296 F CB -0.095 38.691 39.000 -0.356 0.000 1.017 296 F HN 0.011 nan 8.300 nan 0.000 0.483 297 I N 0.592 121.023 120.570 -0.231 0.000 2.286 297 I HA -0.274 3.887 4.170 -0.014 0.000 0.248 297 I C 2.113 178.048 176.117 -0.303 0.000 1.115 297 I CA 1.751 62.847 61.300 -0.339 0.000 1.392 297 I CB -1.587 36.265 38.000 -0.247 0.000 1.065 297 I HN 0.203 nan 8.210 nan 0.000 0.418 298 D N 0.758 121.009 120.400 -0.248 0.000 2.178 298 D HA -0.089 4.543 4.640 -0.014 0.000 0.202 298 D C 2.185 178.438 176.300 -0.078 0.000 0.974 298 D CA 1.288 55.266 54.000 -0.037 0.000 0.841 298 D CB 0.250 41.053 40.800 0.004 0.000 0.953 298 D HN 0.268 nan 8.370 nan 0.000 0.478 299 A N 0.058 122.776 122.820 -0.170 0.000 1.873 299 A HA -0.054 4.258 4.320 -0.014 0.000 0.215 299 A C 2.355 179.733 177.584 -0.343 0.000 1.186 299 A CA 0.890 52.830 52.037 -0.162 0.000 0.616 299 A CB -0.744 18.220 19.000 -0.061 0.000 0.823 299 A HN 0.329 nan 8.150 nan 0.000 0.442 300 L N -0.789 120.060 121.223 -0.623 0.000 2.056 300 L HA -0.175 4.157 4.340 -0.014 0.000 0.207 300 L C 3.116 179.710 176.870 -0.461 0.000 1.078 300 L CA 1.022 55.407 54.840 -0.758 0.000 0.749 300 L CB -0.707 40.768 42.059 -0.972 0.000 0.901 300 L HN 0.456 nan 8.230 nan 0.000 0.433 301 A N -0.064 122.571 122.820 -0.309 0.000 1.883 301 A HA -0.218 4.093 4.320 -0.014 0.000 0.217 301 A C 2.366 179.840 177.584 -0.184 0.000 1.186 301 A CA 2.473 54.385 52.037 -0.208 0.000 0.624 301 A CB -0.945 18.040 19.000 -0.025 0.000 0.822 301 A HN 0.382 nan 8.150 nan 0.000 0.444 302 T N -0.332 114.140 114.554 -0.138 0.000 2.746 302 T HA -0.113 4.229 4.350 -0.014 0.000 0.267 302 T C 1.870 176.510 174.700 -0.101 0.000 1.039 302 T CA 1.514 63.558 62.100 -0.092 0.000 1.142 302 T CB -0.445 68.393 68.868 -0.050 0.000 0.866 302 T HN 0.162 nan 8.240 nan 0.000 0.444 303 V N 1.313 121.136 119.914 -0.152 0.000 2.332 303 V HA -0.158 3.954 4.120 -0.014 0.000 0.248 303 V C 2.644 178.665 176.094 -0.121 0.000 1.055 303 V CA 1.373 63.595 62.300 -0.129 0.000 1.038 303 V CB -0.707 30.982 31.823 -0.224 0.000 0.651 303 V HN 0.329 nan 8.190 nan 0.000 0.450 304 V N -0.353 119.451 119.914 -0.183 0.000 2.358 304 V HA -0.211 3.901 4.120 -0.014 0.000 0.246 304 V C 2.248 178.296 176.094 -0.077 0.000 1.047 304 V CA 1.743 63.950 62.300 -0.155 0.000 1.035 304 V CB -0.499 31.159 31.823 -0.275 0.000 0.658 304 V HN 0.446 nan 8.190 nan 0.000 0.452 305 L N -0.595 120.582 121.223 -0.076 0.000 2.201 305 L HA -0.143 4.189 4.340 -0.014 0.000 0.212 305 L C 2.520 179.387 176.870 -0.004 0.000 1.105 305 L CA 1.438 56.269 54.840 -0.016 0.000 0.775 305 L CB -0.576 41.468 42.059 -0.024 0.000 0.913 305 L HN 0.324 nan 8.230 nan 0.000 0.440 306 K N 0.195 120.585 120.400 -0.018 0.000 2.103 306 K HA -0.179 4.133 4.320 -0.014 0.000 0.204 306 K C 2.095 178.700 176.600 0.009 0.000 1.052 306 K CA 0.847 57.132 56.287 -0.002 0.000 0.945 306 K CB 0.008 32.506 32.500 -0.003 0.000 0.722 306 K HN -0.066 nan 8.250 nan 0.000 0.443 307 K N 1.401 121.805 120.400 0.008 0.000 2.280 307 K HA -0.050 4.262 4.320 -0.014 0.000 0.202 307 K C 1.380 177.998 176.600 0.030 0.000 1.047 307 K CA 1.074 57.375 56.287 0.022 0.000 0.942 307 K CB 0.052 32.566 32.500 0.024 0.000 0.739 307 K HN 0.085 nan 8.250 nan 0.000 0.457 308 L N -1.421 119.823 121.223 0.034 0.000 2.607 308 L HA 0.262 4.594 4.340 -0.014 0.000 0.228 308 L C 0.972 177.860 176.870 0.030 0.000 1.123 308 L CA 0.273 55.140 54.840 0.044 0.000 0.890 308 L CB 0.067 42.173 42.059 0.078 0.000 1.103 308 L HN 0.422 nan 8.230 nan 0.000 0.468 309 G N 0.624 109.437 108.800 0.022 0.000 2.143 309 G HA2 -0.223 3.729 3.960 -0.014 0.000 0.248 309 G HA3 -0.223 3.729 3.960 -0.014 0.000 0.248 309 G C 0.340 175.248 174.900 0.013 0.000 0.991 309 G CA -0.038 45.072 45.100 0.015 0.000 0.689 309 G HN 0.212 nan 8.290 nan 0.000 0.522 310 R N 0.000 120.511 120.500 0.018 0.000 2.786 310 R HA 0.000 4.332 4.340 -0.014 0.000 0.208 310 R CA 0.000 56.109 56.100 0.015 0.000 0.921 310 R CB 0.000 30.318 30.300 0.030 0.000 0.687 310 R HN 0.000 nan 8.270 nan 0.000 0.535