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 2hfk_1_A DATA FIRST_RESID 9 DATA SEQUENCE AGMFRALFRQ AVEDDRYGEF LDVLAEASAF RPQFASPEAC SERLDPVLLA DATA SEQUENCE GGPTDXAEGR AVLVGCTGTA ANGGPHEFLR LSTSFQEERD FLAVPLPGYG DATA SEQUENCE TGXXXGTALL PADLDTALDA QARAILRAAG DAPVVLLGHA GGALLAHELA DATA SEQUENCE FRLERAHGAP PAGIVLVDPY PPGHQEPIEV WSRQLGEGLF AGELEPMSDA DATA SEQUENCE RLLAMGRYAR FLAGPRPGRS SAPVLLVRAS EPLGDWQEER GDWRAHWDLP DATA SEQUENCE HTVADVPGDH FTMMRDHAPA VAEAVLSWLD AIEG 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.641 177.584 0.095 0.000 1.274 9 A CA 0.000 52.086 52.037 0.081 0.000 0.836 9 A CB 0.000 19.036 19.000 0.060 0.000 0.831 10 G N 0.645 109.504 108.800 0.097 0.000 2.351 10 G HA2 0.477 4.436 3.960 -0.001 0.000 0.472 10 G HA3 0.477 4.436 3.960 -0.001 0.000 0.472 10 G C 0.086 175.062 174.900 0.125 0.000 1.570 10 G CA 0.284 45.456 45.100 0.120 0.000 0.921 10 G HN 1.990 nan 8.290 nan 0.000 0.674 11 M N 1.795 121.448 119.600 0.088 0.000 2.175 11 M HA 0.250 4.729 4.480 -0.001 0.000 0.264 11 M C 2.051 178.377 176.300 0.044 0.000 1.063 11 M CA 1.906 57.212 55.300 0.011 0.000 1.119 11 M CB -0.651 31.892 32.600 -0.095 0.000 1.377 11 M HN 0.551 nan 8.290 nan 0.000 0.415 12 F N -0.282 119.755 119.950 0.146 0.000 2.134 12 F HA -0.173 4.354 4.527 -0.001 0.000 0.299 12 F C 2.663 178.623 175.800 0.267 0.000 1.097 12 F CA 1.888 60.039 58.000 0.251 0.000 1.264 12 F CB -0.547 38.563 39.000 0.184 0.000 1.001 12 F HN 0.168 nan 8.300 nan 0.000 0.479 13 R N 0.525 121.258 120.500 0.387 0.000 2.081 13 R HA -0.165 4.175 4.340 -0.001 0.000 0.235 13 R C 2.336 178.819 176.300 0.306 0.000 1.131 13 R CA 1.291 57.616 56.100 0.375 0.000 0.960 13 R CB -0.484 29.994 30.300 0.297 0.000 0.856 13 R HN 0.268 nan 8.270 nan 0.000 0.436 14 A N 1.165 124.083 122.820 0.163 0.000 1.877 14 A HA -0.135 4.184 4.320 -0.001 0.000 0.216 14 A C 2.211 179.773 177.584 -0.037 0.000 1.186 14 A CA 1.239 53.304 52.037 0.047 0.000 0.620 14 A CB -0.564 18.446 19.000 0.016 0.000 0.822 14 A HN 0.342 nan 8.150 nan 0.000 0.443 15 L N -2.045 119.147 121.223 -0.052 0.000 2.046 15 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 15 L C 2.527 179.046 176.870 -0.585 0.000 1.077 15 L CA 1.702 56.406 54.840 -0.226 0.000 0.747 15 L CB -0.570 41.450 42.059 -0.065 0.000 0.896 15 L HN 0.570 nan 8.230 nan 0.000 0.432 16 F N 0.697 120.180 119.950 -0.780 0.000 2.134 16 F HA -0.264 4.262 4.527 -0.001 0.000 0.299 16 F C 2.930 178.577 175.800 -0.255 0.000 1.097 16 F CA 1.231 58.781 58.000 -0.750 0.000 1.264 16 F CB -0.014 38.934 39.000 -0.085 0.000 1.001 16 F HN -0.079 nan 8.300 nan 0.000 0.479 17 R N 0.214 120.600 120.500 -0.189 0.000 2.073 17 R HA -0.251 4.088 4.340 -0.001 0.000 0.234 17 R C 2.280 178.341 176.300 -0.399 0.000 1.134 17 R CA 1.989 57.763 56.100 -0.543 0.000 0.952 17 R CB -0.441 29.527 30.300 -0.554 0.000 0.850 17 R HN 0.295 nan 8.270 nan 0.000 0.433 18 Q N 0.249 119.882 119.800 -0.279 0.000 2.050 18 Q HA -0.078 4.262 4.340 -0.001 0.000 0.202 18 Q C 1.861 177.755 176.000 -0.178 0.000 0.980 18 Q CA 2.221 57.903 55.803 -0.202 0.000 0.840 18 Q CB -0.343 28.305 28.738 -0.151 0.000 0.898 18 Q HN 0.444 nan 8.270 nan 0.000 0.424 19 A N -0.644 122.043 122.820 -0.220 0.000 1.908 19 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 19 A C 2.283 179.824 177.584 -0.072 0.000 1.181 19 A CA 1.750 53.718 52.037 -0.114 0.000 0.627 19 A CB -0.927 18.005 19.000 -0.113 0.000 0.818 19 A HN 0.276 nan 8.150 nan 0.000 0.445 20 V N -0.046 119.757 119.914 -0.185 0.000 2.261 20 V HA -0.289 3.830 4.120 -0.001 0.000 0.246 20 V C 2.418 178.466 176.094 -0.077 0.000 1.047 20 V CA 2.336 64.566 62.300 -0.116 0.000 1.015 20 V CB -0.903 30.774 31.823 -0.243 0.000 0.642 20 V HN 0.646 nan 8.190 nan 0.000 0.446 21 E N -0.028 120.089 120.200 -0.137 0.000 2.097 21 E HA -0.257 4.092 4.350 -0.001 0.000 0.196 21 E C 1.615 178.186 176.600 -0.049 0.000 1.000 21 E CA 1.578 57.918 56.400 -0.100 0.000 0.804 21 E CB -0.176 29.448 29.700 -0.127 0.000 0.740 21 E HN 0.605 nan 8.360 nan 0.000 0.454 22 D N 0.291 120.668 120.400 -0.038 0.000 2.349 22 D HA -0.055 4.585 4.640 -0.001 0.000 0.224 22 D C -0.097 176.219 176.300 0.026 0.000 1.029 22 D CA 0.431 54.426 54.000 -0.007 0.000 0.879 22 D CB -0.014 40.782 40.800 -0.005 0.000 0.906 22 D HN 0.047 nan 8.370 nan 0.000 0.528 23 D N 0.691 121.115 120.400 0.041 0.000 2.716 23 D HA -0.216 4.424 4.640 -0.001 0.000 0.239 23 D C -0.256 176.111 176.300 0.111 0.000 1.125 23 D CA 0.434 54.481 54.000 0.079 0.000 0.681 23 D CB -1.020 39.816 40.800 0.059 0.000 1.070 23 D HN 0.285 nan 8.370 nan 0.000 0.432 24 R N 0.164 120.746 120.500 0.136 0.000 2.727 24 R HA 0.116 4.455 4.340 -0.001 0.000 0.410 24 R C 1.024 177.489 176.300 0.275 0.000 1.101 24 R CA -0.529 55.676 56.100 0.174 0.000 1.045 24 R CB 0.008 30.389 30.300 0.136 0.000 1.380 24 R HN 0.194 nan 8.270 nan 0.000 0.587 25 Y N 1.197 121.608 120.300 0.185 0.000 2.081 25 Y HA -0.228 4.321 4.550 -0.001 0.000 0.280 25 Y C 2.243 178.328 175.900 0.308 0.000 1.163 25 Y CA 2.370 60.646 58.100 0.293 0.000 1.135 25 Y CB -0.422 38.183 38.460 0.242 0.000 0.970 25 Y HN 0.228 nan 8.280 nan 0.000 0.498 26 G N -0.529 108.577 108.800 0.511 0.000 2.446 26 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.217 26 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.217 26 G C 1.551 176.599 174.900 0.245 0.000 1.168 26 G CA 1.031 46.344 45.100 0.356 0.000 0.771 26 G HN 0.516 nan 8.290 nan 0.000 0.551 27 E N -0.591 119.743 120.200 0.222 0.000 2.085 27 E HA -0.138 4.211 4.350 -0.001 0.000 0.194 27 E C 2.120 178.835 176.600 0.191 0.000 0.994 27 E CA 0.880 57.387 56.400 0.177 0.000 0.801 27 E CB -0.228 29.574 29.700 0.169 0.000 0.743 27 E HN 0.459 nan 8.360 nan 0.000 0.453 28 F N 1.244 121.262 119.950 0.114 0.000 2.186 28 F HA -0.103 4.424 4.527 -0.001 0.000 0.299 28 F C 1.996 177.817 175.800 0.034 0.000 1.090 28 F CA 0.875 58.933 58.000 0.098 0.000 1.307 28 F CB -0.067 39.031 39.000 0.162 0.000 1.019 28 F HN -0.059 nan 8.300 nan 0.000 0.489 29 L N -0.149 121.094 121.223 0.033 0.000 2.079 29 L HA -0.271 4.069 4.340 -0.001 0.000 0.210 29 L C 2.073 178.871 176.870 -0.120 0.000 1.081 29 L CA 1.608 56.404 54.840 -0.074 0.000 0.752 29 L CB -0.711 41.416 42.059 0.114 0.000 0.896 29 L HN 0.108 nan 8.230 nan 0.000 0.433 30 D N -0.644 119.726 120.400 -0.050 0.000 2.117 30 D HA -0.152 4.487 4.640 -0.001 0.000 0.197 30 D C 2.264 178.495 176.300 -0.115 0.000 0.987 30 D CA 1.099 55.065 54.000 -0.055 0.000 0.829 30 D CB -0.155 40.646 40.800 0.002 0.000 0.961 30 D HN 0.134 nan 8.370 nan 0.000 0.460 31 V N 1.271 121.079 119.914 -0.176 0.000 2.287 31 V HA -0.229 3.890 4.120 -0.001 0.000 0.248 31 V C 2.712 178.652 176.094 -0.258 0.000 1.053 31 V CA 1.150 63.327 62.300 -0.205 0.000 1.027 31 V CB -0.506 31.164 31.823 -0.255 0.000 0.646 31 V HN 0.198 nan 8.190 nan 0.000 0.447 32 L N -0.017 120.928 121.223 -0.463 0.000 2.012 32 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 32 L C 2.748 179.438 176.870 -0.301 0.000 1.073 32 L CA 1.778 56.359 54.840 -0.431 0.000 0.748 32 L CB -0.810 40.950 42.059 -0.498 0.000 0.891 32 L HN 0.385 nan 8.230 nan 0.000 0.431 33 A N -0.463 122.210 122.820 -0.243 0.000 1.877 33 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 33 A C 2.189 179.669 177.584 -0.174 0.000 1.186 33 A CA 1.532 53.438 52.037 -0.219 0.000 0.620 33 A CB -0.373 18.523 19.000 -0.174 0.000 0.822 33 A HN 0.367 nan 8.150 nan 0.000 0.443 34 E N 0.022 120.157 120.200 -0.108 0.000 2.077 34 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 34 E C 2.336 178.959 176.600 0.039 0.000 0.989 34 E CA 1.308 57.687 56.400 -0.035 0.000 0.800 34 E CB -0.728 28.985 29.700 0.023 0.000 0.746 34 E HN 0.577 nan 8.360 nan 0.000 0.452 35 A N 1.633 124.485 122.820 0.053 0.000 1.933 35 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 35 A C 2.408 180.038 177.584 0.077 0.000 1.175 35 A CA 2.128 54.268 52.037 0.172 0.000 0.628 35 A CB -0.647 18.429 19.000 0.126 0.000 0.814 35 A HN 0.341 nan 8.150 nan 0.000 0.444 36 S N 0.318 115.940 115.700 -0.129 0.000 2.419 36 S HA -0.018 4.451 4.470 -0.001 0.000 0.235 36 S C 1.988 176.465 174.600 -0.206 0.000 1.019 36 S CA 1.299 59.380 58.200 -0.199 0.000 0.982 36 S CB -0.697 62.330 63.200 -0.288 0.000 0.789 36 S HN 1.007 nan 8.310 nan 0.000 0.490 37 A N 0.786 123.433 122.820 -0.290 0.000 2.032 37 A HA 0.030 4.350 4.320 -0.001 0.000 0.221 37 A C 1.496 178.736 177.584 -0.574 0.000 1.165 37 A CA 1.344 53.080 52.037 -0.502 0.000 0.645 37 A CB -0.930 17.620 19.000 -0.750 0.000 0.807 37 A HN 0.661 nan 8.150 nan 0.000 0.453 38 F N -0.554 119.359 119.950 -0.062 0.000 2.641 38 F HA 0.257 4.784 4.527 -0.001 0.000 0.302 38 F C 0.984 176.760 175.800 -0.039 0.000 1.098 38 F CA -0.274 57.705 58.000 -0.036 0.000 1.318 38 F CB 0.218 39.209 39.000 -0.015 0.000 1.035 38 F HN -0.085 nan 8.300 nan 0.000 0.551 39 R N 1.121 121.637 120.500 0.027 0.000 2.457 39 R HA 0.347 4.686 4.340 -0.001 0.000 0.284 39 R C -2.452 173.844 176.300 -0.007 0.000 1.024 39 R CA -2.214 53.886 56.100 0.000 0.000 1.025 39 R CB -0.019 30.245 30.300 -0.059 0.000 1.063 39 R HN -0.088 nan 8.270 nan 0.000 0.493 40 P HA 0.025 nan 4.420 nan 0.000 0.265 40 P C -0.617 176.699 177.300 0.026 0.000 1.193 40 P CA 0.280 63.396 63.100 0.026 0.000 0.765 40 P CB 0.545 32.270 31.700 0.042 0.000 0.823 41 Q N 1.436 121.249 119.800 0.021 0.000 2.359 41 Q HA 0.616 4.956 4.340 -0.001 0.000 0.275 41 Q C -0.701 175.360 176.000 0.102 0.000 1.082 41 Q CA -0.863 54.942 55.803 0.003 0.000 0.849 41 Q CB 1.624 30.310 28.738 -0.086 0.000 1.377 41 Q HN 0.462 nan 8.270 nan 0.000 0.452 42 F N -1.413 118.543 119.950 0.010 0.000 2.436 42 F HA 0.762 5.288 4.527 -0.001 0.000 0.340 42 F C 0.214 176.020 175.800 0.010 0.000 1.113 42 F CA -0.851 57.157 58.000 0.014 0.000 1.022 42 F CB 1.063 40.078 39.000 0.025 0.000 1.128 42 F HN 0.535 nan 8.300 nan 0.000 0.466 43 A N 2.411 125.281 122.820 0.083 0.000 2.252 43 A HA 0.391 4.710 4.320 -0.001 0.000 0.213 43 A C 0.530 178.148 177.584 0.056 0.000 1.188 43 A CA 0.578 52.613 52.037 -0.004 0.000 0.863 43 A CB -0.564 18.435 19.000 -0.001 0.000 0.893 43 A HN 0.835 nan 8.150 nan 0.000 0.495 44 S N -2.006 113.797 115.700 0.172 0.000 2.548 44 S HA 0.585 5.055 4.470 -0.001 0.000 0.286 44 S C -2.518 172.248 174.600 0.277 0.000 1.098 44 S CA -1.266 57.031 58.200 0.163 0.000 0.930 44 S CB 1.926 65.186 63.200 0.099 0.000 1.070 44 S HN -0.104 nan 8.310 nan 0.000 0.480 45 P HA -0.128 nan 4.420 nan 0.000 0.216 45 P C 0.809 178.152 177.300 0.071 0.000 1.150 45 P CA 1.455 64.673 63.100 0.197 0.000 0.843 45 P CB -0.005 31.779 31.700 0.141 0.000 0.787 46 E N -0.430 119.805 120.200 0.059 0.000 2.204 46 E HA -0.053 4.297 4.350 -0.001 0.000 0.194 46 E C 1.930 178.520 176.600 -0.017 0.000 0.989 46 E CA 1.208 57.615 56.400 0.011 0.000 0.824 46 E CB -0.968 28.746 29.700 0.023 0.000 0.756 46 E HN 0.201 nan 8.360 nan 0.000 0.477 47 A N 0.231 123.067 122.820 0.026 0.000 2.238 47 A HA 0.029 4.349 4.320 -0.001 0.000 0.208 47 A C 0.859 178.366 177.584 -0.128 0.000 1.177 47 A CA -0.242 51.809 52.037 0.024 0.000 0.804 47 A CB -0.587 18.492 19.000 0.131 0.000 0.823 47 A HN 0.370 nan 8.150 nan 0.000 0.482 48 C N 1.852 120.885 119.300 -0.445 0.000 2.634 48 C HA 0.274 4.733 4.460 -0.001 0.000 0.418 48 C C 2.086 176.823 174.990 -0.421 0.000 1.373 48 C CA 0.394 58.825 59.018 -0.977 0.000 1.756 48 C CB -0.585 26.533 27.740 -1.037 0.000 2.589 48 C HN 0.660 nan 8.230 nan 0.000 0.602 49 S N 2.740 118.250 115.700 -0.317 0.000 2.603 49 S HA 0.121 4.590 4.470 -0.001 0.000 0.220 49 S C 0.131 174.677 174.600 -0.091 0.000 0.967 49 S CA 0.115 58.241 58.200 -0.124 0.000 0.920 49 S CB -0.192 62.984 63.200 -0.040 0.000 0.773 49 S HN 0.908 nan 8.310 nan 0.000 0.529 50 E N 1.075 121.201 120.200 -0.123 0.000 2.244 50 E HA 0.468 4.818 4.350 -0.001 0.000 0.266 50 E C -0.664 175.901 176.600 -0.059 0.000 0.914 50 E CA -1.026 55.340 56.400 -0.057 0.000 0.794 50 E CB 0.916 30.605 29.700 -0.018 0.000 1.210 50 E HN 0.009 nan 8.360 nan 0.000 0.414 51 R N 2.267 122.751 120.500 -0.027 0.000 2.210 51 R HA 0.191 4.530 4.340 -0.001 0.000 0.338 51 R C 0.097 176.391 176.300 -0.009 0.000 1.062 51 R CA -0.045 56.043 56.100 -0.021 0.000 0.902 51 R CB 0.093 30.386 30.300 -0.011 0.000 1.050 51 R HN 0.590 nan 8.270 nan 0.000 0.461 52 L N 2.035 123.249 121.223 -0.015 0.000 2.728 52 L HA 0.116 4.455 4.340 -0.001 0.000 0.235 52 L C -0.022 176.845 176.870 -0.006 0.000 1.197 52 L CA -0.152 54.687 54.840 -0.002 0.000 0.992 52 L CB -0.008 42.049 42.059 -0.004 0.000 1.263 52 L HN 0.322 nan 8.230 nan 0.000 0.484 53 D N 2.665 123.060 120.400 -0.007 0.000 2.451 53 D HA 0.066 4.705 4.640 -0.001 0.000 0.254 53 D C -1.995 174.303 176.300 -0.004 0.000 1.204 53 D CA -0.559 53.435 54.000 -0.009 0.000 0.896 53 D CB 0.612 41.408 40.800 -0.007 0.000 1.136 53 D HN 0.039 nan 8.370 nan 0.000 0.499 54 P HA 0.014 nan 4.420 nan 0.000 0.269 54 P C -0.299 177.003 177.300 0.004 0.000 1.209 54 P CA -0.314 62.778 63.100 -0.012 0.000 0.776 54 P CB 0.724 32.396 31.700 -0.047 0.000 0.876 55 V N 3.966 123.897 119.914 0.029 0.000 2.427 55 V HA 0.158 4.277 4.120 -0.001 0.000 0.286 55 V C 0.295 176.425 176.094 0.060 0.000 1.034 55 V CA -0.653 61.674 62.300 0.043 0.000 0.893 55 V CB 1.265 33.123 31.823 0.059 0.000 0.982 55 V HN 0.378 nan 8.190 nan 0.000 0.452 56 L N 5.989 127.240 121.223 0.047 0.000 2.325 56 L HA 0.315 4.654 4.340 -0.001 0.000 0.284 56 L C 0.592 177.517 176.870 0.091 0.000 1.089 56 L CA 0.781 55.659 54.840 0.063 0.000 0.836 56 L CB 0.204 42.283 42.059 0.034 0.000 1.184 56 L HN 0.615 nan 8.230 nan 0.000 0.444 57 L N 4.883 126.201 121.223 0.158 0.000 2.590 57 L HA 0.503 4.843 4.340 -0.001 0.000 0.227 57 L C 0.515 177.446 176.870 0.102 0.000 1.099 57 L CA 0.239 55.157 54.840 0.130 0.000 0.872 57 L CB 0.003 42.161 42.059 0.165 0.000 1.088 57 L HN 0.761 nan 8.230 nan 0.000 0.479 58 A N -0.563 122.346 122.820 0.147 0.000 2.594 58 A HA 0.725 5.044 4.320 -0.001 0.000 0.295 58 A C -0.726 176.926 177.584 0.114 0.000 1.071 58 A CA -0.146 51.967 52.037 0.125 0.000 0.685 58 A CB 1.259 20.361 19.000 0.170 0.000 1.285 58 A HN 0.015 nan 8.150 nan 0.000 0.405 59 G N 0.034 108.884 108.800 0.083 0.000 2.513 59 G HA2 0.628 4.588 3.960 -0.001 0.000 0.317 59 G HA3 0.628 4.588 3.960 -0.001 0.000 0.317 59 G C 0.180 175.117 174.900 0.060 0.000 1.277 59 G CA 0.132 45.267 45.100 0.058 0.000 0.955 59 G HN 1.246 nan 8.290 nan 0.000 0.484 60 G N 0.903 109.731 108.800 0.046 0.000 2.588 60 G HA2 0.570 4.529 3.960 -0.001 0.000 0.281 60 G HA3 0.570 4.529 3.960 -0.001 0.000 0.281 60 G C -2.458 172.458 174.900 0.028 0.000 1.236 60 G CA -1.085 44.040 45.100 0.042 0.000 0.969 60 G HN 0.507 nan 8.290 nan 0.000 0.504 61 P HA 0.099 nan 4.420 nan 0.000 0.267 61 P C 1.269 178.573 177.300 0.008 0.000 1.205 61 P CA 0.137 63.246 63.100 0.015 0.000 0.765 61 P CB 0.760 32.468 31.700 0.013 0.000 0.828 62 T N -0.663 113.894 114.554 0.006 0.000 2.778 62 T HA -0.164 4.186 4.350 -0.001 0.000 0.269 62 T C 0.568 175.267 174.700 -0.001 0.000 1.050 62 T CA 0.921 63.022 62.100 0.002 0.000 1.137 62 T CB -0.886 67.983 68.868 0.002 0.000 0.860 62 T HN 0.378 nan 8.240 nan 0.000 0.468 66 E N 0.547 120.733 120.200 -0.023 0.000 2.339 66 E HA 0.789 5.139 4.350 -0.001 0.000 0.262 66 E C 0.747 177.327 176.600 -0.033 0.000 0.934 66 E CA -0.733 55.650 56.400 -0.027 0.000 0.802 66 E CB 1.617 31.302 29.700 -0.025 0.000 1.275 66 E HN 1.911 nan 8.360 nan 0.000 0.427 67 G N 0.522 109.299 108.800 -0.038 0.000 2.179 67 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.260 67 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.260 67 G C 0.149 175.017 174.900 -0.054 0.000 0.977 67 G CA 0.461 45.534 45.100 -0.044 0.000 0.641 67 G HN 0.505 nan 8.290 nan 0.000 0.533 68 R N 0.740 121.208 120.500 -0.052 0.000 2.349 68 R HA 0.673 5.012 4.340 -0.001 0.000 0.299 68 R C 0.866 177.122 176.300 -0.072 0.000 1.027 68 R CA 0.195 56.259 56.100 -0.059 0.000 0.958 68 R CB 0.673 30.946 30.300 -0.046 0.000 1.047 68 R HN 0.554 nan 8.270 nan 0.000 0.468 69 A N 3.408 126.175 122.820 -0.089 0.000 2.462 69 A HA 0.283 4.602 4.320 -0.001 0.000 0.243 69 A C -0.060 177.456 177.584 -0.114 0.000 1.076 69 A CA -0.469 51.504 52.037 -0.106 0.000 0.773 69 A CB 0.293 19.218 19.000 -0.126 0.000 1.010 69 A HN 0.593 nan 8.150 nan 0.000 0.493 70 V N 1.333 121.168 119.914 -0.133 0.000 2.612 70 V HA 0.706 4.825 4.120 -0.001 0.000 0.301 70 V C -0.096 175.852 176.094 -0.244 0.000 1.046 70 V CA -0.949 61.252 62.300 -0.165 0.000 0.946 70 V CB 1.091 32.825 31.823 -0.147 0.000 1.003 70 V HN 0.706 nan 8.190 nan 0.000 0.459 71 L N 3.722 124.737 121.223 -0.346 0.000 2.312 71 L HA 0.599 4.938 4.340 -0.001 0.000 0.281 71 L C -0.477 175.954 176.870 -0.732 0.000 1.070 71 L CA -0.467 54.054 54.840 -0.532 0.000 0.805 71 L CB 1.797 43.452 42.059 -0.673 0.000 1.174 71 L HN 0.575 nan 8.230 nan 0.000 0.434 72 V N 2.309 121.820 119.914 -0.671 0.000 2.376 72 V HA 0.405 4.524 4.120 -0.001 0.000 0.287 72 V C 0.503 176.147 176.094 -0.750 0.000 1.015 72 V CA -0.676 61.231 62.300 -0.656 0.000 0.834 72 V CB 1.470 33.075 31.823 -0.363 0.000 1.001 72 V HN 0.852 nan 8.190 nan 0.000 0.428 73 G N 3.183 111.351 108.800 -1.053 0.000 2.351 73 G HA2 0.330 4.289 3.960 -0.001 0.000 0.287 73 G HA3 0.330 4.289 3.960 -0.001 0.000 0.287 73 G C -0.067 174.626 174.900 -0.344 0.000 1.159 73 G CA -0.167 44.289 45.100 -1.074 0.000 0.929 73 G HN 0.781 nan 8.290 nan 0.000 0.435 74 C N 3.063 122.323 119.300 -0.068 0.000 2.256 74 C HA 0.322 4.781 4.460 -0.001 0.000 0.333 74 C C 1.193 176.375 174.990 0.320 0.000 1.183 74 C CA -0.650 58.431 59.018 0.105 0.000 1.692 74 C CB -0.956 26.808 27.740 0.041 0.000 2.274 74 C HN 0.752 nan 8.230 nan 0.000 0.509 75 T N 3.309 118.031 114.554 0.279 0.000 2.933 75 T HA 0.285 4.635 4.350 -0.001 0.000 0.306 75 T C 0.982 175.660 174.700 -0.036 0.000 1.045 75 T CA 0.494 62.668 62.100 0.124 0.000 1.143 75 T CB 0.539 69.403 68.868 -0.007 0.000 1.003 75 T HN 0.910 nan 8.240 nan 0.000 0.540 76 G N 1.431 110.177 108.800 -0.089 0.000 2.535 76 G HA2 0.355 4.314 3.960 -0.001 0.000 0.282 76 G HA3 0.355 4.314 3.960 -0.001 0.000 0.282 76 G C 1.182 175.950 174.900 -0.219 0.000 1.350 76 G CA -0.053 44.986 45.100 -0.101 0.000 1.039 76 G HN 0.762 nan 8.290 nan 0.000 0.509 77 T N -2.909 111.579 114.554 -0.110 0.000 3.081 77 T HA 0.426 4.775 4.350 -0.001 0.000 0.250 77 T C 1.249 175.979 174.700 0.050 0.000 1.100 77 T CA 0.674 62.739 62.100 -0.058 0.000 1.038 77 T CB -0.104 68.826 68.868 0.103 0.000 0.962 77 T HN 0.902 nan 8.240 nan 0.000 0.516 78 A N 1.143 123.974 122.820 0.018 0.000 2.566 78 A HA 0.608 4.928 4.320 -0.001 0.000 0.245 78 A C 1.844 179.488 177.584 0.101 0.000 1.056 78 A CA 0.269 52.356 52.037 0.084 0.000 0.757 78 A CB -0.351 18.692 19.000 0.072 0.000 0.979 78 A HN 0.682 nan 8.150 nan 0.000 0.508 79 A N 2.835 125.744 122.820 0.148 0.000 2.070 79 A HA -0.146 4.174 4.320 -0.001 0.000 0.220 79 A C 1.567 179.207 177.584 0.092 0.000 1.159 79 A CA 1.651 53.788 52.037 0.167 0.000 0.656 79 A CB -0.532 18.493 19.000 0.042 0.000 0.800 79 A HN 1.055 nan 8.150 nan 0.000 0.453 80 N N -0.094 118.624 118.700 0.031 0.000 2.322 80 N HA 0.191 4.930 4.740 -0.001 0.000 0.194 80 N C 0.705 176.202 175.510 -0.023 0.000 1.126 80 N CA 0.653 53.697 53.050 -0.011 0.000 0.845 80 N CB -0.520 37.937 38.487 -0.050 0.000 0.976 80 N HN 0.237 nan 8.380 nan 0.000 0.475 81 G N -1.552 107.234 108.800 -0.024 0.000 2.531 81 G HA2 0.654 4.613 3.960 -0.001 0.000 0.281 81 G HA3 0.654 4.613 3.960 -0.001 0.000 0.281 81 G C 0.132 174.999 174.900 -0.056 0.000 1.382 81 G CA -0.145 44.913 45.100 -0.069 0.000 1.045 81 G HN 0.581 nan 8.290 nan 0.000 0.533 82 G N -1.776 106.977 108.800 -0.079 0.000 2.291 82 G HA2 0.177 4.136 3.960 -0.001 0.000 0.249 82 G HA3 0.177 4.136 3.960 -0.001 0.000 0.249 82 G C -2.409 172.495 174.900 0.007 0.000 1.340 82 G CA 0.233 45.314 45.100 -0.031 0.000 1.017 82 G HN 0.414 nan 8.290 nan 0.000 0.470 83 P HA -0.017 nan 4.420 nan 0.000 0.221 83 P C 1.322 178.640 177.300 0.029 0.000 1.145 83 P CA 1.189 64.320 63.100 0.051 0.000 0.795 83 P CB -0.122 31.596 31.700 0.030 0.000 0.775 84 H N -0.673 118.387 119.070 -0.018 0.000 2.457 84 H HA -0.093 4.462 4.556 -0.001 0.000 0.294 84 H C 1.975 177.259 175.328 -0.073 0.000 1.064 84 H CA 1.107 57.137 56.048 -0.031 0.000 1.330 84 H CB -0.003 29.736 29.762 -0.039 0.000 1.395 84 H HN 0.312 nan 8.280 nan 0.000 0.541 85 E N 0.623 120.794 120.200 -0.049 0.000 2.086 85 E HA -0.212 4.137 4.350 -0.001 0.000 0.200 85 E C 0.794 177.190 176.600 -0.339 0.000 1.012 85 E CA 1.444 57.663 56.400 -0.301 0.000 0.812 85 E CB -0.097 29.220 29.700 -0.639 0.000 0.743 85 E HN 0.381 nan 8.360 nan 0.000 0.453 86 F N -0.120 119.865 119.950 0.058 0.000 2.664 86 F HA 0.199 4.726 4.527 -0.001 0.000 0.303 86 F C 1.563 177.297 175.800 -0.111 0.000 1.092 86 F CA -0.492 57.504 58.000 -0.007 0.000 1.305 86 F CB 0.316 39.377 39.000 0.102 0.000 1.054 86 F HN 0.002 nan 8.300 nan 0.000 0.565 87 L N -0.050 121.204 121.223 0.052 0.000 2.012 87 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 87 L C 2.563 179.410 176.870 -0.039 0.000 1.073 87 L CA 1.664 56.499 54.840 -0.009 0.000 0.748 87 L CB -0.468 41.575 42.059 -0.027 0.000 0.891 87 L HN 0.152 nan 8.230 nan 0.000 0.431 88 R N -0.516 119.965 120.500 -0.031 0.000 2.066 88 R HA -0.163 4.176 4.340 -0.001 0.000 0.232 88 R C 2.219 178.462 176.300 -0.096 0.000 1.131 88 R CA 1.198 57.264 56.100 -0.057 0.000 0.955 88 R CB -0.526 29.745 30.300 -0.049 0.000 0.851 88 R HN 0.182 nan 8.270 nan 0.000 0.432 89 L N 1.238 122.413 121.223 -0.081 0.000 2.046 89 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 89 L C 2.298 179.008 176.870 -0.266 0.000 1.077 89 L CA 2.166 56.926 54.840 -0.133 0.000 0.747 89 L CB -0.530 41.538 42.059 0.016 0.000 0.896 89 L HN 0.175 nan 8.230 nan 0.000 0.432 90 S N -1.881 113.643 115.700 -0.294 0.000 2.419 90 S HA -0.213 4.256 4.470 -0.001 0.000 0.233 90 S C 2.025 176.536 174.600 -0.148 0.000 1.016 90 S CA 1.350 59.348 58.200 -0.337 0.000 0.974 90 S CB -1.629 61.299 63.200 -0.453 0.000 0.786 90 S HN 0.707 nan 8.310 nan 0.000 0.492 91 T N 0.078 114.546 114.554 -0.144 0.000 2.759 91 T HA -0.087 4.262 4.350 -0.001 0.000 0.269 91 T C 1.886 176.504 174.700 -0.136 0.000 1.042 91 T CA 1.716 63.754 62.100 -0.103 0.000 1.140 91 T CB -1.102 67.713 68.868 -0.087 0.000 0.864 91 T HN 0.394 nan 8.240 nan 0.000 0.455 92 S N 0.715 116.256 115.700 -0.265 0.000 2.507 92 S HA 0.178 4.647 4.470 -0.001 0.000 0.235 92 S C 1.134 175.500 174.600 -0.390 0.000 0.988 92 S CA 0.574 58.561 58.200 -0.355 0.000 0.944 92 S CB -0.530 62.383 63.200 -0.478 0.000 0.762 92 S HN 0.656 nan 8.310 nan 0.000 0.526 93 F N 0.833 120.757 119.950 -0.043 0.000 2.776 93 F HA 0.242 4.769 4.527 -0.001 0.000 0.300 93 F C 1.145 176.951 175.800 0.009 0.000 1.116 93 F CA -0.527 57.474 58.000 0.003 0.000 1.375 93 F CB 0.063 39.091 39.000 0.046 0.000 1.109 93 F HN 0.062 nan 8.300 nan 0.000 0.585 94 Q N 1.705 121.572 119.800 0.112 0.000 2.300 94 Q HA -0.048 4.292 4.340 -0.001 0.000 0.280 94 Q C 0.581 176.618 176.000 0.062 0.000 1.033 94 Q CA 0.607 56.456 55.803 0.076 0.000 0.903 94 Q CB 0.111 28.867 28.738 0.030 0.000 1.195 94 Q HN 0.220 nan 8.270 nan 0.000 0.386 95 E N 2.399 122.636 120.200 0.061 0.000 3.628 95 E HA -0.242 4.107 4.350 -0.001 0.000 0.309 95 E C -0.164 176.473 176.600 0.061 0.000 0.839 95 E CA 1.338 57.766 56.400 0.048 0.000 1.123 95 E CB -0.998 28.720 29.700 0.029 0.000 1.568 95 E HN 0.831 nan 8.360 nan 0.000 0.440 96 E N -0.666 119.593 120.200 0.099 0.000 2.520 96 E HA 0.191 4.540 4.350 -0.001 0.000 0.201 96 E C 0.538 177.205 176.600 0.112 0.000 0.894 96 E CA 0.309 56.779 56.400 0.117 0.000 1.161 96 E CB 0.706 30.512 29.700 0.176 0.000 1.137 96 E HN 0.001 nan 8.360 nan 0.000 0.510 97 R N 1.463 122.050 120.500 0.145 0.000 2.626 97 R HA 0.303 4.642 4.340 -0.001 0.000 0.274 97 R C -1.182 175.156 176.300 0.063 0.000 1.031 97 R CA -0.689 55.448 56.100 0.061 0.000 0.898 97 R CB 1.391 31.678 30.300 -0.020 0.000 1.222 97 R HN -0.022 nan 8.270 nan 0.000 0.455 98 D N 1.502 121.907 120.400 0.009 0.000 2.455 98 D HA 0.093 4.732 4.640 -0.001 0.000 0.241 98 D C -0.651 175.644 176.300 -0.009 0.000 1.138 98 D CA 0.771 54.778 54.000 0.012 0.000 0.877 98 D CB 0.348 41.129 40.800 -0.031 0.000 1.187 98 D HN 0.240 nan 8.370 nan 0.000 0.451 99 F N 2.579 122.463 119.950 -0.110 0.000 2.553 99 F HA 0.376 4.902 4.527 -0.001 0.000 0.335 99 F C -1.251 174.480 175.800 -0.115 0.000 1.148 99 F CA -0.832 57.068 58.000 -0.167 0.000 0.963 99 F CB 0.711 39.639 39.000 -0.121 0.000 1.217 99 F HN 0.110 nan 8.300 nan 0.000 0.441 100 L N 5.992 127.000 121.223 -0.359 0.000 2.307 100 L HA 0.737 5.076 4.340 -0.001 0.000 0.284 100 L C -0.216 176.483 176.870 -0.284 0.000 1.023 100 L CA -0.904 53.818 54.840 -0.196 0.000 0.810 100 L CB 1.769 43.711 42.059 -0.196 0.000 1.231 100 L HN 0.712 nan 8.230 nan 0.000 0.423 101 A N 3.643 126.460 122.820 -0.004 0.000 2.260 101 A HA 0.584 4.904 4.320 -0.001 0.000 0.314 101 A C -0.654 176.958 177.584 0.048 0.000 1.257 101 A CA -0.452 51.632 52.037 0.077 0.000 0.871 101 A CB 1.375 20.593 19.000 0.363 0.000 1.166 101 A HN 0.453 nan 8.150 nan 0.000 0.522 102 V N 5.410 125.333 119.914 0.016 0.000 2.427 102 V HA 0.521 4.640 4.120 -0.001 0.000 0.286 102 V C -2.364 173.764 176.094 0.055 0.000 1.034 102 V CA -2.127 60.181 62.300 0.015 0.000 0.893 102 V CB 1.692 33.496 31.823 -0.031 0.000 0.982 102 V HN 0.797 nan 8.190 nan 0.000 0.452 103 P HA 0.228 nan 4.420 nan 0.000 0.274 103 P C -1.037 176.282 177.300 0.032 0.000 1.237 103 P CA -0.424 62.698 63.100 0.037 0.000 0.793 103 P CB 0.594 32.323 31.700 0.048 0.000 0.977 104 L N 4.427 125.641 121.223 -0.016 0.000 2.265 104 L HA 0.458 4.798 4.340 -0.001 0.000 0.288 104 L C -2.407 174.607 176.870 0.240 0.000 1.058 104 L CA -2.481 52.364 54.840 0.008 0.000 0.809 104 L CB 0.403 42.297 42.059 -0.275 0.000 1.179 104 L HN 0.230 nan 8.230 nan 0.000 0.429 105 P HA 0.311 nan 4.420 nan 0.000 0.268 105 P C 0.465 178.122 177.300 0.595 0.000 1.204 105 P CA 0.535 63.893 63.100 0.430 0.000 0.768 105 P CB 0.841 32.848 31.700 0.511 0.000 0.842 106 G N 1.386 110.443 108.800 0.428 0.000 2.211 106 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.201 106 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.201 106 G C 0.371 175.310 174.900 0.064 0.000 0.997 106 G CA -0.335 44.929 45.100 0.273 0.000 0.652 106 G HN 0.468 nan 8.290 nan 0.000 0.500 107 Y N 1.280 121.660 120.300 0.133 0.000 2.444 107 Y HA 0.480 5.029 4.550 -0.001 0.000 0.249 107 Y C 2.118 178.053 175.900 0.058 0.000 1.134 107 Y CA -0.018 58.130 58.100 0.080 0.000 1.261 107 Y CB 0.488 38.983 38.460 0.058 0.000 1.143 107 Y HN 0.405 nan 8.280 nan 0.000 0.523 108 G N 0.282 109.193 108.800 0.184 0.000 2.580 108 G HA2 0.463 4.423 3.960 -0.001 0.000 0.278 108 G HA3 0.463 4.423 3.960 -0.001 0.000 0.278 108 G C -0.279 174.669 174.900 0.079 0.000 1.212 108 G CA -0.051 45.119 45.100 0.117 0.000 0.939 108 G HN 0.098 nan 8.290 nan 0.000 0.513 109 T N -3.352 111.238 114.554 0.061 0.000 2.896 109 T HA 0.829 5.179 4.350 -0.001 0.000 0.297 109 T C 0.122 174.844 174.700 0.036 0.000 1.108 109 T CA 0.141 62.269 62.100 0.046 0.000 1.004 109 T CB 1.772 70.667 68.868 0.045 0.000 1.159 109 T HN 2.391 nan 8.240 nan 0.000 0.499 115 T N -1.000 113.570 114.554 0.027 0.000 2.907 115 T HA 0.838 5.188 4.350 -0.001 0.000 0.292 115 T C 0.459 175.179 174.700 0.034 0.000 1.043 115 T CA -0.083 62.034 62.100 0.027 0.000 1.003 115 T CB 1.917 70.794 68.868 0.016 0.000 1.084 115 T HN 1.871 nan 8.240 nan 0.000 0.483 116 A N 2.271 125.117 122.820 0.042 0.000 2.445 116 A HA 0.546 4.865 4.320 -0.001 0.000 0.242 116 A C 0.512 178.148 177.584 0.086 0.000 1.075 116 A CA -0.624 51.452 52.037 0.064 0.000 0.777 116 A CB -0.384 18.668 19.000 0.087 0.000 1.013 116 A HN 0.882 nan 8.150 nan 0.000 0.493 117 L N 1.917 123.219 121.223 0.133 0.000 2.456 117 L HA 0.111 4.451 4.340 -0.001 0.000 0.272 117 L C 0.114 177.177 176.870 0.321 0.000 1.189 117 L CA 0.005 54.975 54.840 0.217 0.000 0.846 117 L CB 0.077 42.321 42.059 0.308 0.000 1.111 117 L HN 0.551 nan 8.230 nan 0.000 0.475 118 L N 4.726 126.041 121.223 0.152 0.000 2.375 118 L HA 0.376 4.715 4.340 -0.001 0.000 0.271 118 L C -1.981 174.761 176.870 -0.215 0.000 1.107 118 L CA -1.962 52.899 54.840 0.035 0.000 0.806 118 L CB 1.013 43.009 42.059 -0.105 0.000 1.146 118 L HN 0.372 nan 8.230 nan 0.000 0.447 119 P HA 0.041 nan 4.420 nan 0.000 0.271 119 P C -0.006 177.028 177.300 -0.443 0.000 1.216 119 P CA -0.197 62.321 63.100 -0.971 0.000 0.776 119 P CB 1.251 32.659 31.700 -0.488 0.000 0.881 120 A N 3.599 126.130 122.820 -0.482 0.000 1.902 120 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 120 A C 0.645 178.145 177.584 -0.141 0.000 1.181 120 A CA 1.880 53.782 52.037 -0.225 0.000 0.623 120 A CB -0.894 17.988 19.000 -0.198 0.000 0.818 120 A HN 0.733 nan 8.150 nan 0.000 0.443 121 D N -4.383 115.820 120.400 -0.328 0.000 2.626 121 D HA 0.366 5.005 4.640 -0.001 0.000 0.278 121 D C 0.251 175.974 176.300 -0.961 0.000 1.211 121 D CA -0.679 52.927 54.000 -0.657 0.000 0.903 121 D CB 0.260 40.829 40.800 -0.384 0.000 1.408 121 D HN -0.097 nan 8.370 nan 0.000 0.454 122 L N 0.468 120.883 121.223 -1.347 0.000 2.046 122 L HA -0.022 4.318 4.340 -0.001 0.000 0.208 122 L C 1.170 177.889 176.870 -0.252 0.000 1.077 122 L CA 2.021 56.398 54.840 -0.772 0.000 0.747 122 L CB -0.913 40.837 42.059 -0.516 0.000 0.896 122 L HN 0.459 nan 8.230 nan 0.000 0.432 123 D N -1.000 119.278 120.400 -0.204 0.000 2.158 123 D HA -0.182 4.457 4.640 -0.001 0.000 0.197 123 D C 2.037 178.334 176.300 -0.004 0.000 0.995 123 D CA 1.819 55.788 54.000 -0.052 0.000 0.846 123 D CB -0.214 40.562 40.800 -0.040 0.000 0.941 123 D HN 0.388 nan 8.370 nan 0.000 0.456 124 T N 0.448 114.965 114.554 -0.061 0.000 2.746 124 T HA -0.107 4.243 4.350 -0.001 0.000 0.267 124 T C 2.009 176.820 174.700 0.185 0.000 1.039 124 T CA 1.511 63.626 62.100 0.025 0.000 1.142 124 T CB -0.260 68.543 68.868 -0.109 0.000 0.866 124 T HN 0.210 nan 8.240 nan 0.000 0.444 125 A N 1.193 124.098 122.820 0.143 0.000 1.898 125 A HA 0.051 4.371 4.320 -0.001 0.000 0.216 125 A C 2.300 180.035 177.584 0.251 0.000 1.181 125 A CA 1.102 53.341 52.037 0.337 0.000 0.620 125 A CB -0.799 18.440 19.000 0.399 0.000 0.819 125 A HN 0.471 nan 8.150 nan 0.000 0.442 126 L N -0.578 120.746 121.223 0.168 0.000 2.093 126 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 126 L C 2.000 178.925 176.870 0.092 0.000 1.085 126 L CA 1.298 56.211 54.840 0.121 0.000 0.755 126 L CB -0.648 41.473 42.059 0.103 0.000 0.904 126 L HN 0.281 nan 8.230 nan 0.000 0.435 127 D N 0.274 120.762 120.400 0.146 0.000 2.144 127 D HA -0.138 4.501 4.640 -0.001 0.000 0.199 127 D C 2.233 178.600 176.300 0.111 0.000 0.984 127 D CA 1.453 55.568 54.000 0.191 0.000 0.834 127 D CB 0.035 40.970 40.800 0.225 0.000 0.955 127 D HN 0.298 nan 8.370 nan 0.000 0.465 128 A N 0.726 123.627 122.820 0.134 0.000 1.898 128 A HA -0.215 4.104 4.320 -0.001 0.000 0.216 128 A C 2.128 179.730 177.584 0.030 0.000 1.181 128 A CA 1.331 53.418 52.037 0.083 0.000 0.620 128 A CB -0.562 18.501 19.000 0.105 0.000 0.819 128 A HN 0.199 nan 8.150 nan 0.000 0.442 129 Q N -0.650 119.176 119.800 0.042 0.000 2.050 129 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 129 Q C 2.492 178.445 176.000 -0.078 0.000 0.980 129 Q CA 1.408 57.210 55.803 -0.003 0.000 0.840 129 Q CB -0.418 28.332 28.738 0.020 0.000 0.898 129 Q HN 0.681 nan 8.270 nan 0.000 0.424 130 A N 1.588 124.319 122.820 -0.148 0.000 1.892 130 A HA -0.247 4.073 4.320 -0.001 0.000 0.218 130 A C 2.039 179.465 177.584 -0.263 0.000 1.188 130 A CA 1.585 53.424 52.037 -0.329 0.000 0.631 130 A CB -0.531 18.002 19.000 -0.779 0.000 0.822 130 A HN 0.248 nan 8.150 nan 0.000 0.447 131 R N -0.632 119.770 120.500 -0.163 0.000 2.081 131 R HA -0.102 4.237 4.340 -0.001 0.000 0.235 131 R C 2.481 178.745 176.300 -0.060 0.000 1.131 131 R CA 1.298 57.357 56.100 -0.068 0.000 0.960 131 R CB -0.570 29.731 30.300 0.002 0.000 0.856 131 R HN 0.527 nan 8.270 nan 0.000 0.436 132 A N 1.378 124.164 122.820 -0.057 0.000 1.898 132 A HA -0.109 4.210 4.320 -0.001 0.000 0.216 132 A C 2.201 179.747 177.584 -0.063 0.000 1.181 132 A CA 1.067 53.075 52.037 -0.049 0.000 0.620 132 A CB -0.418 18.560 19.000 -0.037 0.000 0.819 132 A HN 0.156 nan 8.150 nan 0.000 0.442 133 I N -0.314 120.205 120.570 -0.085 0.000 2.179 133 I HA -0.270 3.900 4.170 -0.001 0.000 0.242 133 I C 2.407 178.468 176.117 -0.094 0.000 1.088 133 I CA 1.217 62.457 61.300 -0.100 0.000 1.357 133 I CB -0.337 37.589 38.000 -0.123 0.000 1.051 133 I HN 0.291 nan 8.210 nan 0.000 0.409 134 L N 0.124 121.289 121.223 -0.097 0.000 2.046 134 L HA -0.231 4.108 4.340 -0.001 0.000 0.208 134 L C 2.778 179.614 176.870 -0.056 0.000 1.077 134 L CA 1.352 56.146 54.840 -0.077 0.000 0.747 134 L CB -0.611 41.406 42.059 -0.070 0.000 0.896 134 L HN 0.229 nan 8.230 nan 0.000 0.432 135 R N 0.310 120.781 120.500 -0.049 0.000 2.083 135 R HA -0.197 4.142 4.340 -0.001 0.000 0.237 135 R C 2.280 178.555 176.300 -0.041 0.000 1.137 135 R CA 1.632 57.710 56.100 -0.037 0.000 0.951 135 R CB -0.235 30.046 30.300 -0.031 0.000 0.851 135 R HN 0.353 nan 8.270 nan 0.000 0.434 136 A N 0.108 122.898 122.820 -0.050 0.000 1.968 136 A HA 0.034 4.353 4.320 -0.001 0.000 0.217 136 A C 2.185 179.734 177.584 -0.058 0.000 1.169 136 A CA 1.356 53.363 52.037 -0.051 0.000 0.638 136 A CB -0.408 18.558 19.000 -0.057 0.000 0.812 136 A HN 0.525 nan 8.150 nan 0.000 0.446 137 A N -1.528 121.251 122.820 -0.068 0.000 2.021 137 A HA 0.418 4.737 4.320 -0.001 0.000 0.216 137 A C 2.035 179.584 177.584 -0.059 0.000 1.163 137 A CA 1.478 53.471 52.037 -0.074 0.000 0.676 137 A CB -1.027 17.919 19.000 -0.090 0.000 0.818 137 A HN 1.851 nan 8.150 nan 0.000 0.453 138 G N -0.105 108.665 108.800 -0.050 0.000 2.596 138 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.304 138 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.304 138 G C 0.592 175.467 174.900 -0.042 0.000 1.189 138 G CA 0.574 45.650 45.100 -0.040 0.000 0.986 138 G HN 0.332 nan 8.290 nan 0.000 0.548 139 D N 2.101 122.478 120.400 -0.039 0.000 2.348 139 D HA 0.363 5.002 4.640 -0.001 0.000 0.211 139 D C 1.575 177.847 176.300 -0.047 0.000 0.998 139 D CA 0.893 54.870 54.000 -0.039 0.000 0.873 139 D CB -0.049 40.731 40.800 -0.033 0.000 0.925 139 D HN 0.768 nan 8.370 nan 0.000 0.524 140 A N 2.222 125.010 122.820 -0.053 0.000 2.440 140 A HA 0.342 4.661 4.320 -0.001 0.000 0.251 140 A C -2.206 175.335 177.584 -0.072 0.000 1.089 140 A CA -0.877 51.123 52.037 -0.062 0.000 0.779 140 A CB 0.052 19.012 19.000 -0.067 0.000 1.022 140 A HN -0.097 nan 8.150 nan 0.000 0.492 141 P HA 0.279 nan 4.420 nan 0.000 0.269 141 P C -0.773 176.468 177.300 -0.100 0.000 1.215 141 P CA -0.114 62.936 63.100 -0.083 0.000 0.780 141 P CB 0.654 32.301 31.700 -0.088 0.000 0.898 142 V N 3.405 123.257 119.914 -0.102 0.000 2.495 142 V HA 0.287 4.407 4.120 -0.001 0.000 0.298 142 V C -0.120 175.906 176.094 -0.115 0.000 1.031 142 V CA -0.589 61.637 62.300 -0.123 0.000 0.871 142 V CB 2.190 33.938 31.823 -0.124 0.000 0.988 142 V HN 0.192 nan 8.190 nan 0.000 0.432 143 V N 6.557 126.390 119.914 -0.135 0.000 2.357 143 V HA 0.439 4.559 4.120 -0.001 0.000 0.284 143 V C -0.054 175.954 176.094 -0.145 0.000 1.018 143 V CA -0.493 61.752 62.300 -0.092 0.000 0.841 143 V CB 1.528 33.324 31.823 -0.045 0.000 0.991 143 V HN 0.620 nan 8.190 nan 0.000 0.437 144 L N 5.796 126.953 121.223 -0.110 0.000 2.371 144 L HA 0.594 4.934 4.340 -0.001 0.000 0.272 144 L C -0.345 176.444 176.870 -0.134 0.000 1.124 144 L CA -0.211 54.540 54.840 -0.148 0.000 0.816 144 L CB 1.144 43.139 42.059 -0.106 0.000 1.129 144 L HN 0.496 nan 8.230 nan 0.000 0.448 145 L N 1.806 122.922 121.223 -0.179 0.000 2.431 145 L HA 0.905 5.244 4.340 -0.001 0.000 0.266 145 L C -0.542 176.315 176.870 -0.022 0.000 0.978 145 L CA -0.054 54.723 54.840 -0.105 0.000 0.822 145 L CB 2.027 44.021 42.059 -0.108 0.000 1.310 145 L HN 0.660 nan 8.230 nan 0.000 0.409 146 G N 1.552 110.400 108.800 0.080 0.000 2.704 146 G HA2 0.326 4.285 3.960 -0.001 0.000 0.293 146 G HA3 0.326 4.285 3.960 -0.001 0.000 0.293 146 G C -2.365 172.683 174.900 0.247 0.000 1.421 146 G CA -0.450 44.776 45.100 0.211 0.000 0.870 146 G HN 0.778 nan 8.290 nan 0.000 0.492 147 H N 0.875 120.049 119.070 0.174 0.000 2.529 147 H HA 0.566 5.122 4.556 -0.001 0.000 0.348 147 H C 0.710 176.090 175.328 0.087 0.000 1.079 147 H CA 0.383 56.494 56.048 0.104 0.000 1.198 147 H CB 1.688 31.508 29.762 0.097 0.000 1.521 147 H HN 1.548 nan 8.280 nan 0.000 0.514 148 A N 3.387 126.087 122.820 -0.200 0.000 5.277 148 A HA -0.349 3.970 4.320 -0.001 0.000 0.304 148 A C 1.935 179.551 177.584 0.054 0.000 1.976 148 A CA 1.491 53.469 52.037 -0.098 0.000 0.715 148 A CB -2.210 16.565 19.000 -0.374 0.000 1.275 148 A HN 1.083 nan 8.150 nan 0.000 0.367 149 G N -1.159 107.678 108.800 0.062 0.000 2.475 149 G HA2 0.116 4.076 3.960 -0.001 0.000 0.220 149 G HA3 0.116 4.076 3.960 -0.001 0.000 0.220 149 G C 1.793 176.744 174.900 0.085 0.000 1.125 149 G CA 2.074 47.235 45.100 0.101 0.000 0.755 149 G HN 2.052 nan 8.290 nan 0.000 0.565 150 G N 0.916 109.750 108.800 0.057 0.000 2.432 150 G HA2 0.078 4.038 3.960 -0.001 0.000 0.219 150 G HA3 0.078 4.038 3.960 -0.001 0.000 0.219 150 G C 2.003 176.958 174.900 0.092 0.000 1.135 150 G CA 1.422 46.573 45.100 0.084 0.000 0.767 150 G HN 0.632 nan 8.290 nan 0.000 0.550 151 A N 0.916 123.782 122.820 0.077 0.000 1.877 151 A HA 0.059 4.378 4.320 -0.001 0.000 0.216 151 A C 2.426 180.008 177.584 -0.004 0.000 1.186 151 A CA 1.339 53.382 52.037 0.011 0.000 0.620 151 A CB -0.457 18.535 19.000 -0.013 0.000 0.822 151 A HN 0.349 nan 8.150 nan 0.000 0.443 152 L N -0.727 120.548 121.223 0.087 0.000 2.042 152 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 152 L C 2.566 179.549 176.870 0.187 0.000 1.076 152 L CA 1.189 56.136 54.840 0.180 0.000 0.749 152 L CB -0.737 41.464 42.059 0.237 0.000 0.893 152 L HN 0.348 nan 8.230 nan 0.000 0.432 153 L N -0.227 121.083 121.223 0.145 0.000 2.083 153 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 153 L C 2.927 179.855 176.870 0.096 0.000 1.083 153 L CA 1.027 55.948 54.840 0.135 0.000 0.752 153 L CB -0.666 41.450 42.059 0.095 0.000 0.899 153 L HN 0.247 nan 8.230 nan 0.000 0.433 154 A N -0.819 122.037 122.820 0.059 0.000 1.902 154 A HA -0.290 4.029 4.320 -0.001 0.000 0.217 154 A C 2.309 179.903 177.584 0.016 0.000 1.181 154 A CA 1.832 53.876 52.037 0.012 0.000 0.623 154 A CB -0.912 18.073 19.000 -0.025 0.000 0.818 154 A HN 0.527 nan 8.150 nan 0.000 0.443 155 H N -0.312 118.737 119.070 -0.035 0.000 2.357 155 H HA -0.090 4.466 4.556 -0.001 0.000 0.301 155 H C 1.747 177.161 175.328 0.143 0.000 1.082 155 H CA 1.724 57.785 56.048 0.022 0.000 1.342 155 H CB 0.019 29.788 29.762 0.012 0.000 1.389 155 H HN 0.407 nan 8.280 nan 0.000 0.511 156 E N 0.920 121.194 120.200 0.123 0.000 2.077 156 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 156 E C 2.513 179.159 176.600 0.077 0.000 0.989 156 E CA 0.510 56.984 56.400 0.123 0.000 0.800 156 E CB -0.611 29.207 29.700 0.196 0.000 0.746 156 E HN 0.363 nan 8.360 nan 0.000 0.452 157 L N 1.070 122.324 121.223 0.051 0.000 2.012 157 L HA -0.118 4.221 4.340 -0.001 0.000 0.210 157 L C 2.213 179.070 176.870 -0.021 0.000 1.073 157 L CA 2.172 57.024 54.840 0.020 0.000 0.748 157 L CB -0.940 41.120 42.059 0.002 0.000 0.891 157 L HN 0.065 nan 8.230 nan 0.000 0.431 158 A N -0.960 121.826 122.820 -0.056 0.000 1.883 158 A HA -0.303 4.016 4.320 -0.001 0.000 0.217 158 A C 2.308 179.862 177.584 -0.050 0.000 1.186 158 A CA 2.080 54.077 52.037 -0.067 0.000 0.624 158 A CB -1.279 17.676 19.000 -0.076 0.000 0.822 158 A HN 0.557 nan 8.150 nan 0.000 0.444 159 F N 0.419 120.243 119.950 -0.210 0.000 2.134 159 F HA -0.136 4.391 4.527 -0.001 0.000 0.299 159 F C 2.290 178.072 175.800 -0.031 0.000 1.097 159 F CA 2.049 59.974 58.000 -0.126 0.000 1.264 159 F CB -0.181 38.730 39.000 -0.147 0.000 1.001 159 F HN 0.187 nan 8.300 nan 0.000 0.479 160 R N 0.765 121.264 120.500 -0.001 0.000 2.081 160 R HA -0.130 4.209 4.340 -0.001 0.000 0.235 160 R C 2.216 178.528 176.300 0.021 0.000 1.131 160 R CA 1.822 57.919 56.100 -0.004 0.000 0.960 160 R CB -1.060 29.303 30.300 0.105 0.000 0.856 160 R HN 0.460 nan 8.270 nan 0.000 0.436 161 L N 0.240 121.460 121.223 -0.006 0.000 2.042 161 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 161 L C 2.574 179.429 176.870 -0.024 0.000 1.076 161 L CA 2.060 56.900 54.840 0.001 0.000 0.749 161 L CB -0.509 41.503 42.059 -0.079 0.000 0.893 161 L HN 0.434 nan 8.230 nan 0.000 0.432 162 E N -0.032 120.084 120.200 -0.139 0.000 2.047 162 E HA -0.272 4.078 4.350 -0.001 0.000 0.191 162 E C 2.294 178.745 176.600 -0.249 0.000 0.987 162 E CA 1.109 57.397 56.400 -0.187 0.000 0.799 162 E CB 0.121 29.686 29.700 -0.224 0.000 0.752 162 E HN 0.137 nan 8.360 nan 0.000 0.449 163 R N -0.147 120.099 120.500 -0.425 0.000 2.127 163 R HA 0.120 4.459 4.340 -0.001 0.000 0.217 163 R C 1.490 177.656 176.300 -0.224 0.000 1.074 163 R CA 1.397 57.261 56.100 -0.392 0.000 0.991 163 R CB -0.078 29.828 30.300 -0.656 0.000 0.895 163 R HN 0.185 nan 8.270 nan 0.000 0.450 164 A N -1.642 121.063 122.820 -0.192 0.000 2.382 164 A HA 0.192 4.512 4.320 -0.001 0.000 0.228 164 A C 0.576 177.860 177.584 -0.499 0.000 1.217 164 A CA 0.069 51.932 52.037 -0.290 0.000 0.923 164 A CB 0.024 18.849 19.000 -0.291 0.000 0.979 164 A HN 0.381 nan 8.150 nan 0.000 0.515 165 H N -1.339 117.676 119.070 -0.091 0.000 3.078 165 H HA 0.221 4.777 4.556 -0.001 0.000 0.263 165 H C 1.398 176.684 175.328 -0.069 0.000 1.177 165 H CA 0.288 56.295 56.048 -0.069 0.000 1.128 165 H CB 0.551 30.276 29.762 -0.062 0.000 1.623 165 H HN 0.554 nan 8.280 nan 0.000 0.592 166 G N 1.863 110.655 108.800 -0.013 0.000 2.233 166 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.270 166 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.270 166 G C 0.452 175.341 174.900 -0.019 0.000 1.011 166 G CA 0.571 45.653 45.100 -0.030 0.000 0.762 166 G HN 0.605 nan 8.290 nan 0.000 0.511 167 A N 0.234 123.047 122.820 -0.011 0.000 3.317 167 A HA 0.714 5.033 4.320 -0.001 0.000 0.307 167 A C -1.848 175.712 177.584 -0.041 0.000 1.003 167 A CA -0.835 51.189 52.037 -0.022 0.000 0.882 167 A CB 1.272 20.265 19.000 -0.012 0.000 1.136 167 A HN 0.229 nan 8.150 nan 0.000 0.488 168 P HA 0.253 nan 4.420 nan 0.000 0.265 168 P C -2.644 174.631 177.300 -0.041 0.000 1.193 168 P CA -0.508 62.565 63.100 -0.044 0.000 0.765 168 P CB 0.118 31.800 31.700 -0.030 0.000 0.823 169 P HA 0.092 nan 4.420 nan 0.000 0.272 169 P C 0.730 178.008 177.300 -0.036 0.000 1.240 169 P CA -0.173 62.900 63.100 -0.046 0.000 0.791 169 P CB 0.282 31.955 31.700 -0.045 0.000 0.978 170 A N 0.695 123.481 122.820 -0.056 0.000 2.119 170 A HA 0.375 4.695 4.320 -0.001 0.000 0.217 170 A C 1.024 178.570 177.584 -0.064 0.000 1.153 170 A CA 1.618 53.608 52.037 -0.077 0.000 0.692 170 A CB -0.964 17.967 19.000 -0.114 0.000 0.799 170 A HN 0.709 nan 8.150 nan 0.000 0.458 171 G N -1.829 106.977 108.800 0.011 0.000 2.466 171 G HA2 0.491 4.450 3.960 -0.001 0.000 0.291 171 G HA3 0.491 4.450 3.960 -0.001 0.000 0.291 171 G C -1.538 173.461 174.900 0.166 0.000 1.460 171 G CA -0.645 44.558 45.100 0.172 0.000 0.791 171 G HN 0.292 nan 8.290 nan 0.000 0.505 172 I N 0.091 120.784 120.570 0.204 0.000 2.534 172 I HA 0.452 4.622 4.170 -0.001 0.000 0.288 172 I C -0.570 175.467 176.117 -0.132 0.000 1.077 172 I CA -1.155 60.152 61.300 0.011 0.000 1.051 172 I CB 2.408 40.383 38.000 -0.043 0.000 1.234 172 I HN 0.229 nan 8.210 nan 0.000 0.425 173 V N 6.941 126.767 119.914 -0.148 0.000 2.347 173 V HA 0.393 4.513 4.120 -0.001 0.000 0.280 173 V C -0.022 175.955 176.094 -0.194 0.000 1.021 173 V CA -0.417 61.740 62.300 -0.237 0.000 0.847 173 V CB 1.437 33.190 31.823 -0.117 0.000 0.990 173 V HN 0.468 nan 8.190 nan 0.000 0.444 174 L N 5.987 127.047 121.223 -0.272 0.000 2.283 174 L HA 0.478 4.817 4.340 -0.001 0.000 0.281 174 L C -0.408 176.390 176.870 -0.121 0.000 1.033 174 L CA -0.604 54.089 54.840 -0.246 0.000 0.848 174 L CB 1.527 43.291 42.059 -0.492 0.000 1.226 174 L HN 0.357 nan 8.230 nan 0.000 0.429 175 V N 2.562 122.482 119.914 0.010 0.000 2.353 175 V HA 0.101 4.221 4.120 -0.001 0.000 0.264 175 V C 0.123 176.338 176.094 0.201 0.000 1.049 175 V CA -0.127 62.237 62.300 0.106 0.000 0.896 175 V CB 0.672 32.593 31.823 0.164 0.000 1.025 175 V HN 0.810 nan 8.190 nan 0.000 0.475 176 D N 3.590 124.074 120.400 0.139 0.000 2.705 176 D HA -0.112 4.527 4.640 -0.001 0.000 0.240 176 D C -2.239 174.149 176.300 0.145 0.000 1.137 176 D CA 0.421 54.532 54.000 0.186 0.000 0.677 176 D CB -0.109 40.934 40.800 0.406 0.000 1.049 176 D HN 0.498 nan 8.370 nan 0.000 0.427 177 P HA 0.148 nan 4.420 nan 0.000 0.279 177 P C -0.776 176.499 177.300 -0.041 0.000 1.239 177 P CA -0.106 63.045 63.100 0.085 0.000 0.789 177 P CB 0.394 32.149 31.700 0.092 0.000 0.933 178 Y N 3.650 124.072 120.300 0.204 0.000 2.686 178 Y HA 0.294 4.843 4.550 -0.001 0.000 0.331 178 Y C -1.723 174.278 175.900 0.169 0.000 0.996 178 Y CA -2.102 56.091 58.100 0.154 0.000 1.293 178 Y CB 1.286 39.741 38.460 -0.008 0.000 1.092 178 Y HN 0.316 nan 8.280 nan 0.000 0.524 179 P HA 0.211 nan 4.420 nan 0.000 0.276 179 P C -2.312 175.071 177.300 0.138 0.000 1.252 179 P CA -1.825 61.395 63.100 0.201 0.000 0.802 179 P CB 1.295 33.013 31.700 0.030 0.000 1.035 180 P HA -0.150 nan 4.420 nan 0.000 0.218 180 P C 1.443 178.772 177.300 0.048 0.000 1.146 180 P CA 2.073 65.209 63.100 0.060 0.000 0.820 180 P CB -0.458 31.264 31.700 0.036 0.000 0.778 181 G N -2.962 105.861 108.800 0.038 0.000 2.920 181 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.208 181 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.208 181 G C 0.145 175.102 174.900 0.096 0.000 1.159 181 G CA 0.311 45.429 45.100 0.029 0.000 0.784 181 G HN 0.330 nan 8.290 nan 0.000 0.535 182 H N -0.455 118.622 119.070 0.011 0.000 2.514 182 H HA 0.358 4.913 4.556 -0.001 0.000 0.226 182 H C 0.863 176.271 175.328 0.133 0.000 1.421 182 H CA -0.547 55.523 56.048 0.037 0.000 1.394 182 H CB 0.087 29.849 29.762 0.002 0.000 1.701 182 H HN 0.119 nan 8.280 nan 0.000 0.515 183 Q N 0.831 120.594 119.800 -0.061 0.000 2.281 183 Q HA 0.026 4.365 4.340 -0.001 0.000 0.215 183 Q C 1.430 177.294 176.000 -0.228 0.000 0.867 183 Q CA 0.005 55.739 55.803 -0.116 0.000 0.940 183 Q CB 0.971 29.689 28.738 -0.034 0.000 1.111 183 Q HN 0.672 nan 8.270 nan 0.000 0.513 184 E N 1.541 121.630 120.200 -0.184 0.000 2.086 184 E HA -0.202 4.147 4.350 -0.001 0.000 0.200 184 E C -0.936 175.534 176.600 -0.218 0.000 1.012 184 E CA 1.454 57.796 56.400 -0.096 0.000 0.812 184 E CB -0.275 29.483 29.700 0.096 0.000 0.743 184 E HN 0.218 nan 8.360 nan 0.000 0.453 185 P HA -0.167 nan 4.420 nan 0.000 0.216 185 P C 1.174 177.848 177.300 -1.043 0.000 1.150 185 P CA 1.097 63.498 63.100 -1.165 0.000 0.837 185 P CB -0.031 30.742 31.700 -1.546 0.000 0.786 186 I N -0.226 119.867 120.570 -0.794 0.000 2.315 186 I HA -0.164 4.005 4.170 -0.001 0.000 0.248 186 I C 2.033 177.971 176.117 -0.300 0.000 1.117 186 I CA 1.471 62.453 61.300 -0.530 0.000 1.404 186 I CB -1.625 36.103 38.000 -0.453 0.000 1.071 186 I HN 0.119 nan 8.210 nan 0.000 0.419 187 E N 0.738 120.792 120.200 -0.243 0.000 2.028 187 E HA -0.139 4.211 4.350 -0.001 0.000 0.191 187 E C 2.400 178.945 176.600 -0.091 0.000 0.988 187 E CA 1.153 57.480 56.400 -0.122 0.000 0.799 187 E CB -0.117 29.534 29.700 -0.081 0.000 0.755 187 E HN 0.209 nan 8.360 nan 0.000 0.447 188 V N 0.467 120.297 119.914 -0.141 0.000 2.407 188 V HA -0.197 3.923 4.120 -0.001 0.000 0.248 188 V C 1.187 177.328 176.094 0.079 0.000 1.055 188 V CA 1.226 63.485 62.300 -0.067 0.000 1.049 188 V CB -0.331 31.447 31.823 -0.074 0.000 0.662 188 V HN 0.434 nan 8.190 nan 0.000 0.455 189 W N 0.166 121.436 121.300 -0.050 0.000 3.325 189 W HA 0.276 4.936 4.660 -0.001 0.000 0.370 189 W C 2.292 178.742 176.519 -0.114 0.000 1.169 189 W CA 0.092 57.387 57.345 -0.085 0.000 1.874 189 W CB -1.341 28.026 29.460 -0.155 0.000 1.076 189 W HN 0.462 nan 8.180 nan 0.000 0.684 190 S N 0.286 116.011 115.700 0.043 0.000 2.368 190 S HA -0.236 4.234 4.470 -0.001 0.000 0.225 190 S C 1.982 176.575 174.600 -0.011 0.000 1.030 190 S CA 1.017 59.150 58.200 -0.112 0.000 0.999 190 S CB -0.396 62.744 63.200 -0.100 0.000 0.844 190 S HN 0.277 nan 8.310 nan 0.000 0.459 191 R N 1.154 121.714 120.500 0.100 0.000 2.083 191 R HA -0.155 4.185 4.340 -0.001 0.000 0.237 191 R C 2.546 178.921 176.300 0.125 0.000 1.137 191 R CA 2.039 58.215 56.100 0.126 0.000 0.951 191 R CB -0.408 29.948 30.300 0.094 0.000 0.851 191 R HN 0.493 nan 8.270 nan 0.000 0.434 192 Q N 0.291 120.163 119.800 0.121 0.000 2.124 192 Q HA -0.123 4.216 4.340 -0.001 0.000 0.202 192 Q C 2.129 178.265 176.000 0.228 0.000 0.977 192 Q CA 1.391 57.272 55.803 0.129 0.000 0.850 192 Q CB -0.169 28.613 28.738 0.072 0.000 0.901 192 Q HN 0.352 nan 8.270 nan 0.000 0.429 193 L N -0.528 120.820 121.223 0.209 0.000 2.056 193 L HA -0.096 4.243 4.340 -0.001 0.000 0.207 193 L C 2.317 179.394 176.870 0.345 0.000 1.078 193 L CA 1.258 56.278 54.840 0.299 0.000 0.749 193 L CB -0.858 41.213 42.059 0.020 0.000 0.901 193 L HN 0.379 nan 8.230 nan 0.000 0.433 194 G N -0.591 108.414 108.800 0.343 0.000 2.418 194 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.217 194 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.217 194 G C 1.446 176.539 174.900 0.322 0.000 1.158 194 G CA 0.528 45.943 45.100 0.524 0.000 0.771 194 G HN 0.386 nan 8.290 nan 0.000 0.545 195 E N 0.087 120.415 120.200 0.212 0.000 2.110 195 E HA -0.055 4.294 4.350 -0.001 0.000 0.193 195 E C 2.747 179.416 176.600 0.114 0.000 0.988 195 E CA 0.614 57.101 56.400 0.146 0.000 0.804 195 E CB -0.309 29.429 29.700 0.063 0.000 0.745 195 E HN 0.391 nan 8.360 nan 0.000 0.458 196 G N 1.049 109.881 108.800 0.053 0.000 2.450 196 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.220 196 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.220 196 G C 1.488 176.284 174.900 -0.173 0.000 1.130 196 G CA 0.360 45.330 45.100 -0.216 0.000 0.760 196 G HN 0.089 nan 8.290 nan 0.000 0.557 197 L N -0.406 120.836 121.223 0.031 0.000 2.056 197 L HA 0.200 4.539 4.340 -0.001 0.000 0.207 197 L C 2.505 179.317 176.870 -0.097 0.000 1.078 197 L CA 1.316 56.164 54.840 0.013 0.000 0.749 197 L CB -0.655 41.502 42.059 0.163 0.000 0.901 197 L HN 0.250 nan 8.230 nan 0.000 0.433 198 F N -1.046 118.911 119.950 0.012 0.000 2.259 198 F HA -0.068 4.459 4.527 -0.001 0.000 0.298 198 F C 2.388 178.164 175.800 -0.041 0.000 1.088 198 F CA 0.925 58.918 58.000 -0.010 0.000 1.358 198 F CB -0.748 38.225 39.000 -0.045 0.000 1.040 198 F HN 0.102 nan 8.300 nan 0.000 0.505 199 A N -0.016 122.857 122.820 0.088 0.000 1.969 199 A HA -0.016 4.304 4.320 -0.001 0.000 0.218 199 A C 2.389 179.941 177.584 -0.055 0.000 1.169 199 A CA 1.561 53.596 52.037 -0.004 0.000 0.635 199 A CB -1.406 17.560 19.000 -0.057 0.000 0.810 199 A HN 0.358 nan 8.150 nan 0.000 0.445 200 G N -0.515 108.229 108.800 -0.093 0.000 3.026 200 G HA2 0.149 4.108 3.960 -0.001 0.000 0.208 200 G HA3 0.149 4.108 3.960 -0.001 0.000 0.208 200 G C 0.265 175.112 174.900 -0.089 0.000 1.169 200 G CA -0.282 44.751 45.100 -0.112 0.000 0.788 200 G HN 0.591 nan 8.290 nan 0.000 0.533 201 E N 0.374 120.539 120.200 -0.059 0.000 2.328 201 E HA 0.163 4.512 4.350 -0.001 0.000 0.265 201 E C 0.885 177.452 176.600 -0.055 0.000 1.057 201 E CA -0.282 56.088 56.400 -0.049 0.000 0.916 201 E CB 0.969 30.665 29.700 -0.007 0.000 0.993 201 E HN 0.218 nan 8.360 nan 0.000 0.446 202 L N 3.039 124.214 121.223 -0.081 0.000 2.341 202 L HA 0.028 4.367 4.340 -0.001 0.000 0.214 202 L C 1.058 177.901 176.870 -0.045 0.000 1.115 202 L CA 0.673 55.457 54.840 -0.093 0.000 0.820 202 L CB -0.210 41.744 42.059 -0.174 0.000 0.944 202 L HN 0.577 nan 8.230 nan 0.000 0.452 203 E N -1.047 119.138 120.200 -0.024 0.000 2.445 203 E HA 0.386 4.735 4.350 -0.001 0.000 0.279 203 E C -2.825 173.786 176.600 0.018 0.000 1.018 203 E CA -2.328 54.074 56.400 0.004 0.000 0.816 203 E CB 1.157 30.863 29.700 0.010 0.000 1.356 203 E HN -0.291 nan 8.360 nan 0.000 0.462 204 P HA 0.050 nan 4.420 nan 0.000 0.263 204 P C -0.441 176.885 177.300 0.044 0.000 1.195 204 P CA 0.449 63.585 63.100 0.060 0.000 0.762 204 P CB 0.271 32.017 31.700 0.076 0.000 0.799 205 M N 2.035 121.650 119.600 0.024 0.000 2.284 205 M HA 0.026 4.505 4.480 -0.001 0.000 0.351 205 M C 0.942 177.271 176.300 0.047 0.000 1.443 205 M CA 0.463 55.771 55.300 0.012 0.000 1.031 205 M CB -0.074 32.501 32.600 -0.041 0.000 1.893 205 M HN 0.386 nan 8.290 nan 0.000 0.456 206 S N 1.495 117.219 115.700 0.040 0.000 2.592 206 S HA 0.110 4.580 4.470 -0.001 0.000 0.271 206 S C 0.440 175.059 174.600 0.032 0.000 1.326 206 S CA -0.789 57.438 58.200 0.045 0.000 1.024 206 S CB 0.997 64.217 63.200 0.033 0.000 0.921 206 S HN 0.658 nan 8.310 nan 0.000 0.527 207 D N 2.011 122.448 120.400 0.062 0.000 2.149 207 D HA -0.039 4.600 4.640 -0.001 0.000 0.198 207 D C 2.202 178.431 176.300 -0.118 0.000 0.990 207 D CA 1.839 55.865 54.000 0.043 0.000 0.839 207 D CB -0.768 40.153 40.800 0.202 0.000 0.948 207 D HN 0.730 nan 8.370 nan 0.000 0.460 208 A N 0.693 123.466 122.820 -0.079 0.000 1.908 208 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 208 A C 2.167 179.635 177.584 -0.193 0.000 1.181 208 A CA 1.403 53.364 52.037 -0.128 0.000 0.627 208 A CB -0.403 18.557 19.000 -0.066 0.000 0.818 208 A HN 0.128 nan 8.150 nan 0.000 0.445 209 R N -0.787 119.626 120.500 -0.144 0.000 2.115 209 R HA 0.067 4.406 4.340 -0.001 0.000 0.226 209 R C 2.031 178.220 176.300 -0.185 0.000 1.100 209 R CA 1.070 57.063 56.100 -0.178 0.000 0.980 209 R CB -0.426 29.883 30.300 0.014 0.000 0.875 209 R HN 0.505 nan 8.270 nan 0.000 0.445 210 L N 0.574 121.696 121.223 -0.167 0.000 2.083 210 L HA -0.201 4.138 4.340 -0.001 0.000 0.209 210 L C 2.266 178.945 176.870 -0.318 0.000 1.083 210 L CA 1.232 55.934 54.840 -0.229 0.000 0.752 210 L CB -0.352 41.590 42.059 -0.196 0.000 0.899 210 L HN 0.200 nan 8.230 nan 0.000 0.433 211 L N -0.720 120.272 121.223 -0.384 0.000 2.056 211 L HA -0.162 4.178 4.340 -0.001 0.000 0.207 211 L C 2.879 179.547 176.870 -0.337 0.000 1.078 211 L CA 1.040 55.627 54.840 -0.421 0.000 0.749 211 L CB -0.698 41.091 42.059 -0.449 0.000 0.901 211 L HN 0.221 nan 8.230 nan 0.000 0.433 212 A N -0.157 122.454 122.820 -0.349 0.000 1.908 212 A HA -0.305 4.015 4.320 -0.001 0.000 0.218 212 A C 2.353 179.872 177.584 -0.109 0.000 1.181 212 A CA 2.203 54.024 52.037 -0.361 0.000 0.627 212 A CB -0.594 17.892 19.000 -0.856 0.000 0.818 212 A HN 0.448 nan 8.150 nan 0.000 0.445 213 M N -0.354 119.200 119.600 -0.077 0.000 2.117 213 M HA -0.098 4.381 4.480 -0.001 0.000 0.262 213 M C 2.076 178.380 176.300 0.007 0.000 1.065 213 M CA 1.978 57.342 55.300 0.106 0.000 1.114 213 M CB -0.467 32.175 32.600 0.070 0.000 1.361 213 M HN 0.398 nan 8.290 nan 0.000 0.408 214 G N 0.041 108.753 108.800 -0.147 0.000 2.418 214 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.217 214 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.217 214 G C 1.569 176.325 174.900 -0.239 0.000 1.158 214 G CA 1.021 46.006 45.100 -0.191 0.000 0.771 214 G HN 0.495 nan 8.290 nan 0.000 0.545 215 R N -0.913 119.379 120.500 -0.346 0.000 2.073 215 R HA -0.088 4.251 4.340 -0.001 0.000 0.234 215 R C 2.335 178.096 176.300 -0.897 0.000 1.134 215 R CA 1.442 57.154 56.100 -0.647 0.000 0.952 215 R CB -0.442 29.432 30.300 -0.710 0.000 0.850 215 R HN 0.479 nan 8.270 nan 0.000 0.433 216 Y N -0.082 119.955 120.300 -0.438 0.000 2.242 216 Y HA -0.143 4.406 4.550 -0.001 0.000 0.291 216 Y C 2.389 178.268 175.900 -0.035 0.000 1.137 216 Y CA 1.170 59.171 58.100 -0.165 0.000 1.181 216 Y CB -0.228 38.299 38.460 0.112 0.000 0.989 216 Y HN 0.260 nan 8.280 nan 0.000 0.527 217 A N 0.220 123.102 122.820 0.105 0.000 1.883 217 A HA -0.277 4.043 4.320 -0.001 0.000 0.217 217 A C 2.145 179.770 177.584 0.069 0.000 1.186 217 A CA 2.089 54.191 52.037 0.109 0.000 0.624 217 A CB -0.631 18.425 19.000 0.094 0.000 0.822 217 A HN 0.343 nan 8.150 nan 0.000 0.444 218 R N -0.799 119.674 120.500 -0.044 0.000 2.083 218 R HA -0.115 4.224 4.340 -0.001 0.000 0.237 218 R C 1.676 178.038 176.300 0.104 0.000 1.137 218 R CA 1.772 57.856 56.100 -0.027 0.000 0.951 218 R CB -1.048 29.172 30.300 -0.133 0.000 0.851 218 R HN 0.418 nan 8.270 nan 0.000 0.434 219 F N 0.565 120.523 119.950 0.013 0.000 2.087 219 F HA -0.180 4.347 4.527 -0.001 0.000 0.299 219 F C 2.073 177.919 175.800 0.075 0.000 1.100 219 F CA 1.143 59.157 58.000 0.024 0.000 1.226 219 F CB -0.888 38.125 39.000 0.022 0.000 0.983 219 F HN 0.045 nan 8.300 nan 0.000 0.479 220 L N -1.108 120.307 121.223 0.320 0.000 2.395 220 L HA 0.000 4.339 4.340 -0.001 0.000 0.218 220 L C 2.300 179.277 176.870 0.178 0.000 1.130 220 L CA 0.742 55.731 54.840 0.248 0.000 0.826 220 L CB -0.663 41.547 42.059 0.252 0.000 0.941 220 L HN 0.074 nan 8.230 nan 0.000 0.451 221 A N -0.118 122.792 122.820 0.150 0.000 2.218 221 A HA 0.283 4.602 4.320 -0.001 0.000 0.209 221 A C 1.279 178.917 177.584 0.090 0.000 1.168 221 A CA 0.566 52.668 52.037 0.108 0.000 0.804 221 A CB -0.450 18.603 19.000 0.088 0.000 0.834 221 A HN 0.322 nan 8.150 nan 0.000 0.482 222 G N -0.285 108.579 108.800 0.106 0.000 2.535 222 G HA2 0.501 4.460 3.960 -0.001 0.000 0.303 222 G HA3 0.501 4.460 3.960 -0.001 0.000 0.303 222 G C -2.849 172.087 174.900 0.060 0.000 1.237 222 G CA -1.559 43.589 45.100 0.080 0.000 0.986 222 G HN 0.077 nan 8.290 nan 0.000 0.494 223 P HA 0.243 nan 4.420 nan 0.000 0.265 223 P C -0.632 176.677 177.300 0.015 0.000 1.222 223 P CA 0.027 63.138 63.100 0.018 0.000 0.767 223 P CB 0.437 32.142 31.700 0.009 0.000 0.801 224 R N 4.921 125.426 120.500 0.009 0.000 2.360 224 R HA 0.317 4.657 4.340 -0.001 0.000 0.318 224 R C -1.439 174.822 176.300 -0.065 0.000 0.950 224 R CA -2.006 54.095 56.100 0.002 0.000 0.837 224 R CB 0.043 30.375 30.300 0.054 0.000 1.165 224 R HN 0.348 nan 8.270 nan 0.000 0.458 225 P HA -0.255 nan 4.420 nan 0.000 0.255 225 P C -0.097 177.079 177.300 -0.206 0.000 0.776 225 P CA 1.899 64.876 63.100 -0.205 0.000 1.093 225 P CB 0.063 31.452 31.700 -0.518 0.000 0.807 226 G N -1.789 106.820 108.800 -0.319 0.000 1.950 226 G HA2 0.357 4.316 3.960 -0.001 0.000 0.231 226 G HA3 0.357 4.316 3.960 -0.001 0.000 0.231 226 G C -1.503 172.885 174.900 -0.853 0.000 1.685 226 G CA -0.629 44.001 45.100 -0.782 0.000 0.922 226 G HN 0.463 nan 8.290 nan 0.000 0.717 227 R N 2.098 122.346 120.500 -0.420 0.000 2.409 227 R HA 0.669 5.009 4.340 -0.001 0.000 0.313 227 R C 0.371 176.916 176.300 0.408 0.000 0.953 227 R CA -0.481 55.704 56.100 0.141 0.000 0.849 227 R CB 1.443 31.810 30.300 0.112 0.000 1.171 227 R HN 0.635 nan 8.270 nan 0.000 0.458 228 S N 1.916 117.941 115.700 0.542 0.000 2.552 228 S HA -0.048 4.422 4.470 -0.001 0.000 0.289 228 S C 1.302 176.086 174.600 0.306 0.000 1.304 228 S CA 0.229 58.662 58.200 0.388 0.000 1.063 228 S CB 0.790 64.093 63.200 0.171 0.000 0.848 228 S HN 0.767 nan 8.310 nan 0.000 0.499 229 S N 4.012 119.842 115.700 0.215 0.000 2.522 229 S HA 0.203 4.672 4.470 -0.001 0.000 0.227 229 S C 0.812 175.497 174.600 0.142 0.000 0.986 229 S CA 0.168 58.464 58.200 0.159 0.000 0.929 229 S CB -0.489 62.776 63.200 0.109 0.000 0.769 229 S HN 1.026 nan 8.310 nan 0.000 0.529 230 A N 3.757 126.660 122.820 0.138 0.000 2.462 230 A HA 0.508 4.828 4.320 -0.001 0.000 0.243 230 A C -1.942 175.746 177.584 0.174 0.000 1.076 230 A CA -1.387 50.722 52.037 0.121 0.000 0.773 230 A CB -0.275 18.780 19.000 0.091 0.000 1.010 230 A HN 0.404 nan 8.150 nan 0.000 0.493 231 P HA 0.277 nan 4.420 nan 0.000 0.271 231 P C -0.805 176.701 177.300 0.343 0.000 1.218 231 P CA -0.043 63.221 63.100 0.273 0.000 0.780 231 P CB 0.877 32.686 31.700 0.181 0.000 0.901 232 V N 4.008 124.083 119.914 0.268 0.000 2.417 232 V HA 0.221 4.340 4.120 -0.001 0.000 0.291 232 V C 0.221 176.156 176.094 -0.265 0.000 1.024 232 V CA -0.784 61.507 62.300 -0.016 0.000 0.861 232 V CB 1.487 33.269 31.823 -0.068 0.000 0.985 232 V HN 0.411 nan 8.190 nan 0.000 0.436 233 L N 6.479 127.200 121.223 -0.837 0.000 2.257 233 L HA 0.572 4.912 4.340 -0.001 0.000 0.290 233 L C -0.638 175.911 176.870 -0.536 0.000 1.044 233 L CA -0.202 54.023 54.840 -1.026 0.000 0.810 233 L CB 1.137 42.104 42.059 -1.820 0.000 1.193 233 L HN 0.634 nan 8.230 nan 0.000 0.425 234 L N 7.078 128.097 121.223 -0.340 0.000 2.261 234 L HA 0.500 4.839 4.340 -0.001 0.000 0.289 234 L C -0.914 175.853 176.870 -0.172 0.000 1.059 234 L CA 0.037 54.746 54.840 -0.220 0.000 0.816 234 L CB 1.109 43.090 42.059 -0.130 0.000 1.191 234 L HN 0.408 nan 8.230 nan 0.000 0.431 235 V N 6.471 126.304 119.914 -0.134 0.000 2.370 235 V HA 0.545 4.664 4.120 -0.001 0.000 0.279 235 V C 0.212 176.295 176.094 -0.018 0.000 1.029 235 V CA -0.587 61.670 62.300 -0.071 0.000 0.870 235 V CB 1.068 32.863 31.823 -0.047 0.000 0.984 235 V HN 0.690 nan 8.190 nan 0.000 0.451 236 R N 3.191 123.685 120.500 -0.010 0.000 2.445 236 R HA 0.739 5.078 4.340 -0.001 0.000 0.308 236 R C 0.021 176.369 176.300 0.081 0.000 0.961 236 R CA -0.556 55.559 56.100 0.025 0.000 0.862 236 R CB 1.998 32.278 30.300 -0.035 0.000 1.144 236 R HN 0.800 nan 8.270 nan 0.000 0.447 237 A N 1.605 124.532 122.820 0.179 0.000 2.520 237 A HA 0.077 4.396 4.320 -0.001 0.000 0.235 237 A C 0.581 178.344 177.584 0.298 0.000 1.065 237 A CA 0.001 52.180 52.037 0.238 0.000 0.764 237 A CB 0.382 19.589 19.000 0.344 0.000 1.002 237 A HN 0.815 nan 8.150 nan 0.000 0.502 238 S N 0.342 116.189 115.700 0.245 0.000 2.502 238 S HA 0.095 4.564 4.470 -0.001 0.000 0.215 238 S C 0.283 175.141 174.600 0.431 0.000 1.009 238 S CA 0.105 58.468 58.200 0.271 0.000 0.908 238 S CB 0.112 63.374 63.200 0.103 0.000 0.801 238 S HN 0.749 nan 8.310 nan 0.000 0.505 239 E N 2.255 122.629 120.200 0.289 0.000 2.199 239 E HA 0.368 4.718 4.350 -0.001 0.000 0.269 239 E C -2.926 173.416 176.600 -0.431 0.000 0.899 239 E CA -2.874 53.545 56.400 0.031 0.000 0.772 239 E CB 1.213 30.889 29.700 -0.040 0.000 1.155 239 E HN 0.035 nan 8.360 nan 0.000 0.408 240 P HA 0.051 nan 4.420 nan 0.000 0.276 240 P C 0.805 177.453 177.300 -1.086 0.000 1.230 240 P CA -0.394 61.781 63.100 -1.541 0.000 0.776 240 P CB 1.029 31.881 31.700 -1.414 0.000 0.888 241 L N 3.161 123.509 121.223 -1.460 0.000 2.083 241 L HA 0.116 4.455 4.340 -0.001 0.000 0.209 241 L C 0.988 177.193 176.870 -1.107 0.000 1.083 241 L CA 2.220 56.396 54.840 -1.106 0.000 0.752 241 L CB -0.924 40.536 42.059 -0.998 0.000 0.899 241 L HN 0.585 nan 8.230 nan 0.000 0.433 242 G N -2.235 105.502 108.800 -1.771 0.000 2.949 242 G HA2 0.320 4.279 3.960 -0.001 0.000 0.285 242 G HA3 0.320 4.279 3.960 -0.001 0.000 0.285 242 G C -1.703 172.956 174.900 -0.401 0.000 1.395 242 G CA -0.432 44.096 45.100 -0.954 0.000 0.901 242 G HN -0.017 nan 8.290 nan 0.000 0.519 243 D N -0.570 119.818 120.400 -0.021 0.000 2.443 243 D HA 0.272 4.911 4.640 -0.001 0.000 0.239 243 D C -0.730 175.870 176.300 0.500 0.000 1.136 243 D CA 0.234 54.335 54.000 0.168 0.000 0.879 243 D CB 0.582 41.446 40.800 0.107 0.000 1.195 243 D HN 0.340 nan 8.370 nan 0.000 0.443 244 W N 5.201 126.613 121.300 0.187 0.000 3.216 244 W HA 0.180 4.839 4.660 -0.001 0.000 0.335 244 W C -1.364 175.239 176.519 0.141 0.000 1.077 244 W CA -0.702 56.772 57.345 0.215 0.000 1.252 244 W CB 0.958 30.598 29.460 0.300 0.000 1.312 244 W HN 0.351 nan 8.180 nan 0.000 0.446 245 Q N 3.677 123.292 119.800 -0.309 0.000 2.296 245 Q HA -0.021 4.318 4.340 -0.001 0.000 0.262 245 Q C 1.303 177.113 176.000 -0.315 0.000 0.981 245 Q CA 0.555 56.212 55.803 -0.242 0.000 0.905 245 Q CB 1.392 29.994 28.738 -0.227 0.000 1.186 245 Q HN 0.699 nan 8.270 nan 0.000 0.399 246 E N 2.532 122.717 120.200 -0.026 0.000 2.130 246 E HA -0.240 4.109 4.350 -0.001 0.000 0.196 246 E C 0.807 177.441 176.600 0.057 0.000 0.998 246 E CA 1.522 57.991 56.400 0.116 0.000 0.806 246 E CB 0.362 30.142 29.700 0.132 0.000 0.738 246 E HN 0.668 nan 8.360 nan 0.000 0.459 247 E N 0.064 120.241 120.200 -0.038 0.000 2.511 247 E HA -0.116 4.233 4.350 -0.001 0.000 0.196 247 E C 1.547 178.106 176.600 -0.069 0.000 1.066 247 E CA 0.228 56.609 56.400 -0.030 0.000 0.871 247 E CB -0.177 29.502 29.700 -0.034 0.000 0.863 247 E HN 0.291 nan 8.360 nan 0.000 0.520 248 R N 1.032 121.412 120.500 -0.199 0.000 2.193 248 R HA 0.020 4.359 4.340 -0.001 0.000 0.229 248 R C 1.165 177.525 176.300 0.101 0.000 1.110 248 R CA 0.891 56.861 56.100 -0.218 0.000 0.988 248 R CB -0.160 29.656 30.300 -0.807 0.000 0.871 248 R HN 0.338 nan 8.270 nan 0.000 0.458 249 G N 0.727 109.664 108.800 0.229 0.000 2.378 249 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.198 249 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.198 249 G C -1.542 173.661 174.900 0.505 0.000 1.223 249 G CA -0.372 44.909 45.100 0.302 0.000 1.088 249 G HN 0.198 nan 8.290 nan 0.000 0.530 250 D N 1.359 121.924 120.400 0.275 0.000 2.317 250 D HA 0.297 4.937 4.640 -0.001 0.000 0.252 250 D C 1.687 177.995 176.300 0.012 0.000 1.174 250 D CA -0.128 53.914 54.000 0.070 0.000 0.866 250 D CB 0.118 40.859 40.800 -0.099 0.000 1.127 250 D HN 0.571 nan 8.370 nan 0.000 0.467 251 W N 4.094 125.231 121.300 -0.271 0.000 2.905 251 W HA 0.105 4.764 4.660 -0.001 0.000 0.251 251 W C 0.244 176.682 176.519 -0.135 0.000 1.305 251 W CA -0.584 56.284 57.345 -0.796 0.000 1.465 251 W CB -0.381 28.260 29.460 -1.366 0.000 1.122 251 W HN 0.103 nan 8.180 nan 0.000 0.659 252 R N 1.496 121.657 120.500 -0.564 0.000 2.734 252 R HA 0.302 4.641 4.340 -0.001 0.000 0.266 252 R C 0.732 177.003 176.300 -0.048 0.000 1.044 252 R CA 0.092 55.919 56.100 -0.455 0.000 1.128 252 R CB 0.441 30.308 30.300 -0.721 0.000 1.010 252 R HN -0.046 nan 8.270 nan 0.000 0.461 253 A N 2.048 124.758 122.820 -0.183 0.000 2.492 253 A HA -0.001 4.319 4.320 -0.001 0.000 0.236 253 A C -0.240 177.239 177.584 -0.175 0.000 1.078 253 A CA 0.378 52.093 52.037 -0.538 0.000 0.773 253 A CB 0.191 18.959 19.000 -0.388 0.000 1.023 253 A HN 0.808 nan 8.150 nan 0.000 0.504 254 H N 0.551 119.497 119.070 -0.206 0.000 2.894 254 H HA 0.462 5.018 4.556 -0.001 0.000 0.367 254 H C -1.931 173.457 175.328 0.101 0.000 1.144 254 H CA -0.488 55.498 56.048 -0.103 0.000 1.180 254 H CB 1.393 31.014 29.762 -0.235 0.000 1.758 254 H HN 0.817 nan 8.280 nan 0.000 0.541 255 W N 4.132 124.895 121.300 -0.896 0.000 3.127 255 W HA 0.141 4.800 4.660 -0.001 0.000 0.330 255 W C -1.300 174.728 176.519 -0.819 0.000 1.187 255 W CA -0.556 56.371 57.345 -0.697 0.000 1.198 255 W CB 2.187 31.442 29.460 -0.342 0.000 1.408 255 W HN 0.659 nan 8.180 nan 0.000 0.529 256 D N 3.709 123.550 120.400 -0.931 0.000 2.343 256 D HA 0.250 4.889 4.640 -0.001 0.000 0.255 256 D C 0.674 176.856 176.300 -0.197 0.000 1.187 256 D CA 0.583 54.302 54.000 -0.470 0.000 0.875 256 D CB 0.441 40.981 40.800 -0.433 0.000 1.136 256 D HN 0.426 nan 8.370 nan 0.000 0.469 257 L N 2.954 124.126 121.223 -0.085 0.000 3.601 257 L HA -0.189 4.150 4.340 -0.001 0.000 0.469 257 L C -1.828 175.095 176.870 0.088 0.000 1.294 257 L CA -0.421 54.422 54.840 0.005 0.000 0.829 257 L CB -1.521 40.545 42.059 0.011 0.000 1.628 257 L HN 0.495 nan 8.230 nan 0.000 0.868 258 P HA 0.013 nan 4.420 nan 0.000 0.274 258 P C 0.832 178.206 177.300 0.123 0.000 1.231 258 P CA -0.087 63.087 63.100 0.123 0.000 0.790 258 P CB 0.676 32.401 31.700 0.042 0.000 0.951 259 H N 1.368 120.496 119.070 0.097 0.000 2.326 259 H HA -0.005 4.551 4.556 -0.001 0.000 0.301 259 H C -0.278 175.134 175.328 0.139 0.000 1.081 259 H CA 1.397 57.544 56.048 0.166 0.000 1.334 259 H CB 0.320 30.283 29.762 0.335 0.000 1.385 259 H HN 0.337 nan 8.280 nan 0.000 0.504 260 T N 0.993 115.685 114.554 0.230 0.000 2.916 260 T HA 0.452 4.801 4.350 -0.001 0.000 0.305 260 T C -1.189 173.475 174.700 -0.060 0.000 1.119 260 T CA -0.637 61.527 62.100 0.108 0.000 1.008 260 T CB 2.829 71.851 68.868 0.257 0.000 1.129 260 T HN -0.035 nan 8.240 nan 0.000 0.480 261 V N 1.672 121.559 119.914 -0.045 0.000 2.540 261 V HA 0.870 4.989 4.120 -0.001 0.000 0.302 261 V C -0.234 175.826 176.094 -0.056 0.000 1.035 261 V CA -0.833 61.422 62.300 -0.074 0.000 0.873 261 V CB 1.467 33.257 31.823 -0.056 0.000 0.992 261 V HN 1.120 nan 8.190 nan 0.000 0.428 262 A N 3.273 126.050 122.820 -0.072 0.000 2.343 262 A HA 0.782 5.101 4.320 -0.001 0.000 0.316 262 A C -0.939 176.626 177.584 -0.033 0.000 1.104 262 A CA -0.675 51.339 52.037 -0.039 0.000 0.768 262 A CB 0.938 19.916 19.000 -0.036 0.000 1.213 262 A HN 0.752 nan 8.150 nan 0.000 0.456 263 D N 1.541 121.930 120.400 -0.019 0.000 2.168 263 D HA 0.502 5.142 4.640 -0.001 0.000 0.246 263 D C -0.100 176.198 176.300 -0.004 0.000 1.050 263 D CA 0.066 54.060 54.000 -0.011 0.000 0.857 263 D CB 2.111 42.903 40.800 -0.013 0.000 1.169 263 D HN 0.577 nan 8.370 nan 0.000 0.453 264 V N -0.808 119.106 119.914 -0.000 0.000 3.040 264 V HA 0.676 4.796 4.120 -0.001 0.000 0.312 264 V C -2.912 173.148 176.094 -0.057 0.000 1.115 264 V CA -2.566 59.723 62.300 -0.018 0.000 0.998 264 V CB 2.000 33.822 31.823 -0.002 0.000 1.042 264 V HN 0.212 nan 8.190 nan 0.000 0.433 265 P HA 0.547 nan 4.420 nan 0.000 0.271 265 P C 0.379 177.436 177.300 -0.406 0.000 1.233 265 P CA 1.720 64.605 63.100 -0.357 0.000 0.789 265 P CB 0.484 31.782 31.700 -0.670 0.000 0.951 266 G N 0.795 109.404 108.800 -0.318 0.000 2.655 266 G HA2 0.073 4.032 3.960 -0.001 0.000 0.680 266 G HA3 0.073 4.032 3.960 -0.001 0.000 0.680 266 G C -1.114 173.807 174.900 0.034 0.000 1.302 266 G CA -0.198 44.862 45.100 -0.067 0.000 0.872 266 G HN 0.723 nan 8.290 nan 0.000 0.540 267 D N -2.381 118.059 120.400 0.066 0.000 2.564 267 D HA 0.550 5.190 4.640 -0.001 0.000 0.273 267 D C 1.280 177.662 176.300 0.137 0.000 1.192 267 D CA 0.040 54.070 54.000 0.050 0.000 1.080 267 D CB 0.120 40.870 40.800 -0.083 0.000 1.160 267 D HN 0.634 nan 8.370 nan 0.000 0.607 268 H N -1.179 117.893 119.070 0.004 0.000 2.394 268 H HA -0.151 4.404 4.556 -0.001 0.000 0.297 268 H C 1.263 176.627 175.328 0.059 0.000 1.113 268 H CA 1.969 58.025 56.048 0.013 0.000 1.277 268 H CB -0.177 29.457 29.762 -0.213 0.000 1.370 268 H HN 0.425 nan 8.280 nan 0.000 0.506 269 F N -1.318 118.721 119.950 0.148 0.000 2.274 269 F HA -0.035 4.492 4.527 -0.001 0.000 0.288 269 F C 2.801 178.624 175.800 0.038 0.000 1.069 269 F CA 0.865 58.915 58.000 0.084 0.000 1.343 269 F CB -0.243 38.803 39.000 0.077 0.000 1.089 269 F HN 0.258 nan 8.300 nan 0.000 0.517 270 T N -0.934 113.766 114.554 0.243 0.000 2.995 270 T HA -0.178 4.172 4.350 -0.001 0.000 0.269 270 T C 1.849 176.665 174.700 0.192 0.000 1.091 270 T CA 0.963 63.169 62.100 0.177 0.000 1.128 270 T CB -0.656 68.317 68.868 0.175 0.000 0.891 270 T HN 0.410 nan 8.240 nan 0.000 0.492 271 M N -0.066 119.622 119.600 0.148 0.000 2.144 271 M HA -0.033 4.446 4.480 -0.001 0.000 0.260 271 M C 2.064 178.379 176.300 0.024 0.000 1.067 271 M CA 1.833 57.194 55.300 0.101 0.000 1.095 271 M CB -0.745 31.884 32.600 0.049 0.000 1.365 271 M HN 0.114 nan 8.290 nan 0.000 0.406 272 M N -0.688 118.865 119.600 -0.078 0.000 2.516 272 M HA 0.131 4.610 4.480 -0.001 0.000 0.259 272 M C 2.219 178.486 176.300 -0.055 0.000 1.146 272 M CA 0.826 56.047 55.300 -0.132 0.000 1.122 272 M CB -0.496 31.905 32.600 -0.331 0.000 1.341 272 M HN 0.458 nan 8.290 nan 0.000 0.478 273 R N 0.498 120.991 120.500 -0.012 0.000 2.075 273 R HA -0.080 4.260 4.340 -0.001 0.000 0.220 273 R C 0.810 177.068 176.300 -0.069 0.000 1.118 273 R CA 1.348 57.434 56.100 -0.022 0.000 0.986 273 R CB 0.359 30.664 30.300 0.009 0.000 0.884 273 R HN 0.201 nan 8.270 nan 0.000 0.439 274 D N -1.460 118.878 120.400 -0.104 0.000 2.423 274 D HA 0.048 4.688 4.640 -0.001 0.000 0.212 274 D C 0.455 176.447 176.300 -0.513 0.000 1.060 274 D CA 0.670 54.478 54.000 -0.320 0.000 0.872 274 D CB 0.383 40.927 40.800 -0.427 0.000 1.012 274 D HN 0.330 nan 8.370 nan 0.000 0.503 275 H N -0.147 118.906 119.070 -0.027 0.000 2.510 275 H HA 0.476 5.031 4.556 -0.001 0.000 0.266 275 H C 1.288 176.587 175.328 -0.048 0.000 1.146 275 H CA -0.054 55.976 56.048 -0.030 0.000 0.993 275 H CB 0.783 30.537 29.762 -0.014 0.000 1.727 275 H HN 0.001 nan 8.280 nan 0.000 0.590 276 A N 2.213 125.028 122.820 -0.010 0.000 1.948 276 A HA -0.093 4.227 4.320 -0.001 0.000 0.220 276 A C -0.294 177.242 177.584 -0.079 0.000 1.177 276 A CA 1.107 53.117 52.037 -0.046 0.000 0.636 276 A CB -1.052 17.904 19.000 -0.074 0.000 0.815 276 A HN 0.253 nan 8.150 nan 0.000 0.449 277 P HA -0.151 nan 4.420 nan 0.000 0.216 277 P C 1.705 178.967 177.300 -0.064 0.000 1.150 277 P CA 1.902 64.940 63.100 -0.103 0.000 0.837 277 P CB -0.096 31.560 31.700 -0.072 0.000 0.786 278 A N -0.743 122.075 122.820 -0.003 0.000 1.898 278 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 278 A C 2.306 179.893 177.584 0.006 0.000 1.181 278 A CA 1.675 53.721 52.037 0.014 0.000 0.620 278 A CB -1.667 17.360 19.000 0.045 0.000 0.819 278 A HN 0.018 nan 8.150 nan 0.000 0.442 279 V N 0.018 119.935 119.914 0.004 0.000 2.255 279 V HA -0.285 3.834 4.120 -0.001 0.000 0.247 279 V C 3.084 179.197 176.094 0.031 0.000 1.051 279 V CA 2.053 64.365 62.300 0.019 0.000 1.018 279 V CB -1.397 30.440 31.823 0.023 0.000 0.641 279 V HN 0.616 nan 8.190 nan 0.000 0.445 280 A N -0.418 122.355 122.820 -0.077 0.000 1.892 280 A HA -0.328 3.991 4.320 -0.001 0.000 0.218 280 A C 2.309 179.872 177.584 -0.036 0.000 1.188 280 A CA 2.281 54.182 52.037 -0.227 0.000 0.631 280 A CB -0.630 17.960 19.000 -0.683 0.000 0.822 280 A HN 0.661 nan 8.150 nan 0.000 0.447 281 E N -0.213 119.966 120.200 -0.036 0.000 2.085 281 E HA -0.162 4.188 4.350 -0.001 0.000 0.194 281 E C 2.162 178.809 176.600 0.078 0.000 0.994 281 E CA 1.158 57.570 56.400 0.019 0.000 0.801 281 E CB -0.284 29.419 29.700 0.005 0.000 0.743 281 E HN 0.544 nan 8.360 nan 0.000 0.453 282 A N 0.539 123.405 122.820 0.076 0.000 1.902 282 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 282 A C 2.421 180.106 177.584 0.169 0.000 1.181 282 A CA 1.590 53.684 52.037 0.095 0.000 0.623 282 A CB -0.722 18.305 19.000 0.045 0.000 0.818 282 A HN 0.233 nan 8.150 nan 0.000 0.443 283 V N 0.204 120.245 119.914 0.212 0.000 2.261 283 V HA -0.265 3.855 4.120 -0.001 0.000 0.246 283 V C 2.589 178.895 176.094 0.354 0.000 1.047 283 V CA 1.997 64.490 62.300 0.322 0.000 1.015 283 V CB -0.857 31.214 31.823 0.413 0.000 0.642 283 V HN 0.574 nan 8.190 nan 0.000 0.446 284 L N -0.112 121.301 121.223 0.317 0.000 2.042 284 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 284 L C 2.641 179.613 176.870 0.171 0.000 1.076 284 L CA 1.824 56.807 54.840 0.239 0.000 0.749 284 L CB -0.751 41.432 42.059 0.206 0.000 0.893 284 L HN 0.309 nan 8.230 nan 0.000 0.432 285 S N -1.093 114.710 115.700 0.171 0.000 2.368 285 S HA -0.236 4.234 4.470 -0.001 0.000 0.225 285 S C 1.524 176.235 174.600 0.185 0.000 1.030 285 S CA 1.498 59.786 58.200 0.148 0.000 0.999 285 S CB -0.446 62.836 63.200 0.136 0.000 0.844 285 S HN 0.568 nan 8.310 nan 0.000 0.459 286 W N 2.305 123.629 121.300 0.039 0.000 2.381 286 W HA 0.044 4.704 4.660 -0.001 0.000 0.301 286 W C 1.625 178.138 176.519 -0.011 0.000 1.205 286 W CA 0.777 58.135 57.345 0.022 0.000 1.285 286 W CB -0.487 28.985 29.460 0.021 0.000 1.133 286 W HN 0.169 nan 8.180 nan 0.000 0.521 287 L N 0.415 121.634 121.223 -0.007 0.000 2.083 287 L HA -0.240 4.100 4.340 -0.001 0.000 0.209 287 L C 2.183 178.935 176.870 -0.197 0.000 1.083 287 L CA 1.684 56.397 54.840 -0.212 0.000 0.752 287 L CB -0.881 41.155 42.059 -0.039 0.000 0.899 287 L HN -0.090 nan 8.230 nan 0.000 0.433 288 D N 0.149 120.501 120.400 -0.080 0.000 2.117 288 D HA -0.145 4.494 4.640 -0.001 0.000 0.197 288 D C 2.233 178.475 176.300 -0.097 0.000 0.987 288 D CA 1.486 55.447 54.000 -0.064 0.000 0.829 288 D CB -0.031 40.764 40.800 -0.007 0.000 0.961 288 D HN 0.302 nan 8.370 nan 0.000 0.460 289 A N 1.079 123.836 122.820 -0.105 0.000 1.933 289 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 289 A C 2.278 179.746 177.584 -0.193 0.000 1.175 289 A CA 1.316 53.295 52.037 -0.098 0.000 0.628 289 A CB -0.757 18.237 19.000 -0.011 0.000 0.814 289 A HN 0.437 nan 8.150 nan 0.000 0.444 290 I N -4.096 116.230 120.570 -0.406 0.000 3.226 290 I HA 0.082 4.251 4.170 -0.001 0.000 0.277 290 I C 1.682 177.623 176.117 -0.294 0.000 1.243 290 I CA 1.235 62.262 61.300 -0.455 0.000 1.459 290 I CB -0.115 37.372 38.000 -0.855 0.000 1.093 290 I HN 0.210 nan 8.210 nan 0.000 0.453 291 E N 1.799 121.856 120.200 -0.239 0.000 2.127 291 E HA 0.213 4.562 4.350 -0.001 0.000 0.191 291 E C 1.315 177.852 176.600 -0.105 0.000 0.964 291 E CA 0.522 56.826 56.400 -0.159 0.000 0.832 291 E CB 0.219 29.835 29.700 -0.141 0.000 0.790 291 E HN 0.623 nan 8.360 nan 0.000 0.465 292 G N 0.000 108.746 108.800 -0.091 0.000 5.446 292 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 292 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 292 G CA 0.000 45.066 45.100 -0.056 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925