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 3lvs_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLFSERLKEI QDAVETAMAA AIGRLPAGDL RDAMAYAAQG GKRLRAFLAI DATA SEQUENCE ESAAIHGISM AQAMPAALAV EALHAYSLVH DDMPCMDNDD LRRGLPTVHK DATA SEQUENCE KWDDATAVLA GDALQTLAFE LCTDPVLGSA ENRVALVAAL AQASGAEGMV DATA SEQUENCE YGQALDIAAE TAAVPLTLDE IIRLQAGKTG ALISFAAQAG AILAGADRGP DATA SEQUENCE LTAYATALGL AFQIADDILD VEXXXXXXXX XXXXDAEAHK ATFVSLLGLA DATA SEQUENCE GAKSRAADLV AEAEAALAPY GEAASTLRAC ARYVIE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.638 174.600 0.064 0.000 1.055 0 S CA 0.000 58.241 58.200 0.069 0.000 1.107 0 S CB 0.000 63.271 63.200 0.118 0.000 0.593 1 L N 1.065 122.338 121.223 0.084 0.000 1.989 1 L HA 0.154 4.491 4.340 -0.006 0.000 0.211 1 L C 2.114 179.051 176.870 0.111 0.000 1.071 1 L CA 2.445 57.334 54.840 0.082 0.000 0.749 1 L CB -1.251 40.860 42.059 0.087 0.000 0.890 1 L HN 0.814 nan 8.230 nan 0.000 0.431 2 F N 0.483 120.450 119.950 0.029 0.000 2.065 2 F HA -0.307 4.216 4.527 -0.006 0.000 0.298 2 F C 2.747 178.524 175.800 -0.037 0.000 1.112 2 F CA 2.334 60.351 58.000 0.029 0.000 1.212 2 F CB -0.889 38.099 39.000 -0.020 0.000 0.975 2 F HN 0.361 nan 8.300 nan 0.000 0.476 3 S N -0.562 115.017 115.700 -0.202 0.000 2.383 3 S HA -0.190 4.277 4.470 -0.006 0.000 0.227 3 S C 1.834 176.276 174.600 -0.264 0.000 1.026 3 S CA 1.273 59.266 58.200 -0.346 0.000 0.981 3 S CB -0.826 62.320 63.200 -0.090 0.000 0.818 3 S HN 0.656 nan 8.310 nan 0.000 0.472 4 E N 1.013 121.134 120.200 -0.132 0.000 2.047 4 E HA -0.084 4.263 4.350 -0.006 0.000 0.191 4 E C 2.331 178.878 176.600 -0.087 0.000 0.987 4 E CA 1.015 57.364 56.400 -0.086 0.000 0.799 4 E CB -0.155 29.523 29.700 -0.037 0.000 0.752 4 E HN 0.371 nan 8.360 nan 0.000 0.449 5 R N 1.032 121.490 120.500 -0.070 0.000 2.105 5 R HA -0.153 4.184 4.340 -0.006 0.000 0.239 5 R C 2.115 178.423 176.300 0.014 0.000 1.135 5 R CA 0.931 57.026 56.100 -0.010 0.000 0.967 5 R CB -0.610 29.731 30.300 0.069 0.000 0.861 5 R HN 0.166 nan 8.270 nan 0.000 0.442 6 L N 0.662 121.784 121.223 -0.169 0.000 2.005 6 L HA -0.073 4.263 4.340 -0.006 0.000 0.207 6 L C 2.063 178.844 176.870 -0.149 0.000 1.072 6 L CA 2.172 56.857 54.840 -0.258 0.000 0.744 6 L CB -0.875 40.666 42.059 -0.862 0.000 0.895 6 L HN 0.156 nan 8.230 nan 0.000 0.433 7 K N 0.215 120.513 120.400 -0.170 0.000 2.044 7 K HA -0.237 4.079 4.320 -0.006 0.000 0.210 7 K C 1.962 178.529 176.600 -0.055 0.000 1.049 7 K CA 2.173 58.400 56.287 -0.101 0.000 0.927 7 K CB -0.397 32.047 32.500 -0.093 0.000 0.713 7 K HN 0.527 nan 8.250 nan 0.000 0.443 8 E N -0.185 119.989 120.200 -0.045 0.000 2.058 8 E HA -0.171 4.176 4.350 -0.006 0.000 0.194 8 E C 2.090 178.682 176.600 -0.013 0.000 0.997 8 E CA 1.716 58.100 56.400 -0.026 0.000 0.801 8 E CB -0.164 29.521 29.700 -0.025 0.000 0.746 8 E HN 0.363 nan 8.360 nan 0.000 0.450 9 I N 0.839 121.411 120.570 0.003 0.000 2.286 9 I HA -0.277 3.890 4.170 -0.006 0.000 0.245 9 I C 2.425 178.555 176.117 0.021 0.000 1.104 9 I CA 1.029 62.342 61.300 0.022 0.000 1.397 9 I CB -0.170 37.878 38.000 0.079 0.000 1.072 9 I HN 0.130 nan 8.210 nan 0.000 0.417 10 Q N 0.519 120.325 119.800 0.010 0.000 2.061 10 Q HA -0.247 4.090 4.340 -0.006 0.000 0.204 10 Q C 1.789 177.788 176.000 -0.002 0.000 0.984 10 Q CA 1.770 57.573 55.803 -0.000 0.000 0.846 10 Q CB -0.151 28.573 28.738 -0.024 0.000 0.902 10 Q HN 0.471 nan 8.270 nan 0.000 0.421 11 D N 0.318 120.713 120.400 -0.008 0.000 2.097 11 D HA -0.128 4.508 4.640 -0.006 0.000 0.195 11 D C 1.790 178.089 176.300 -0.002 0.000 0.989 11 D CA 1.434 55.431 54.000 -0.006 0.000 0.827 11 D CB -0.289 40.505 40.800 -0.011 0.000 0.966 11 D HN 0.268 nan 8.370 nan 0.000 0.456 12 A N 0.527 123.345 122.820 -0.003 0.000 1.933 12 A HA -0.122 4.195 4.320 -0.006 0.000 0.218 12 A C 2.508 180.094 177.584 0.003 0.000 1.175 12 A CA 1.142 53.178 52.037 -0.002 0.000 0.628 12 A CB -0.640 18.355 19.000 -0.007 0.000 0.814 12 A HN 0.151 nan 8.150 nan 0.000 0.444 13 V N -0.276 119.643 119.914 0.008 0.000 2.358 13 V HA -0.208 3.908 4.120 -0.006 0.000 0.246 13 V C 2.539 178.642 176.094 0.014 0.000 1.047 13 V CA 2.280 64.589 62.300 0.014 0.000 1.035 13 V CB -0.654 31.183 31.823 0.023 0.000 0.658 13 V HN 0.670 nan 8.190 nan 0.000 0.452 14 E N 0.568 120.775 120.200 0.012 0.000 2.049 14 E HA -0.223 4.123 4.350 -0.006 0.000 0.198 14 E C 2.245 178.852 176.600 0.013 0.000 1.007 14 E CA 2.388 58.795 56.400 0.012 0.000 0.809 14 E CB -0.560 29.145 29.700 0.008 0.000 0.749 14 E HN 0.590 nan 8.360 nan 0.000 0.450 15 T N 0.028 114.587 114.554 0.010 0.000 2.674 15 T HA -0.154 4.192 4.350 -0.006 0.000 0.265 15 T C 1.823 176.530 174.700 0.011 0.000 1.039 15 T CA 1.690 63.796 62.100 0.010 0.000 1.150 15 T CB -0.571 68.301 68.868 0.006 0.000 0.864 15 T HN 0.353 nan 8.240 nan 0.000 0.427 16 A N 0.953 123.779 122.820 0.010 0.000 1.930 16 A HA -0.034 4.283 4.320 -0.006 0.000 0.217 16 A C 2.234 179.826 177.584 0.013 0.000 1.175 16 A CA 1.742 53.785 52.037 0.010 0.000 0.627 16 A CB -0.613 18.392 19.000 0.008 0.000 0.815 16 A HN 0.411 nan 8.150 nan 0.000 0.443 17 M N 0.198 119.807 119.600 0.015 0.000 2.099 17 M HA 0.042 4.518 4.480 -0.006 0.000 0.262 17 M C 2.178 178.489 176.300 0.018 0.000 1.067 17 M CA 1.691 57.001 55.300 0.017 0.000 1.124 17 M CB -0.674 31.938 32.600 0.020 0.000 1.353 17 M HN 0.355 nan 8.290 nan 0.000 0.410 18 A N -0.247 122.585 122.820 0.020 0.000 1.940 18 A HA -0.026 4.290 4.320 -0.006 0.000 0.219 18 A C 2.344 179.939 177.584 0.020 0.000 1.176 18 A CA 2.164 54.215 52.037 0.024 0.000 0.631 18 A CB -1.412 17.603 19.000 0.026 0.000 0.814 18 A HN 0.646 nan 8.150 nan 0.000 0.446 19 A N -0.447 122.383 122.820 0.016 0.000 1.929 19 A HA 0.260 4.577 4.320 -0.006 0.000 0.216 19 A C 2.448 180.039 177.584 0.012 0.000 1.176 19 A CA 1.801 53.846 52.037 0.013 0.000 0.628 19 A CB -0.840 18.167 19.000 0.011 0.000 0.816 19 A HN 1.024 nan 8.150 nan 0.000 0.444 20 A N -0.470 122.357 122.820 0.012 0.000 1.968 20 A HA 0.088 4.405 4.320 -0.006 0.000 0.217 20 A C 2.040 179.630 177.584 0.010 0.000 1.169 20 A CA 1.240 53.284 52.037 0.011 0.000 0.638 20 A CB -0.440 18.567 19.000 0.011 0.000 0.812 20 A HN 0.474 nan 8.150 nan 0.000 0.446 21 I N -0.662 119.915 120.570 0.011 0.000 2.480 21 I HA -0.082 4.085 4.170 -0.006 0.000 0.251 21 I C 2.579 178.702 176.117 0.010 0.000 1.124 21 I CA 0.859 62.165 61.300 0.009 0.000 1.444 21 I CB -0.378 37.630 38.000 0.013 0.000 1.098 21 I HN 0.380 nan 8.210 nan 0.000 0.428 22 G N 0.612 109.420 108.800 0.014 0.000 2.470 22 G HA2 -0.217 3.740 3.960 -0.006 0.000 0.220 22 G HA3 -0.217 3.740 3.960 -0.006 0.000 0.220 22 G C 1.756 176.663 174.900 0.011 0.000 1.121 22 G CA 0.278 45.387 45.100 0.015 0.000 0.766 22 G HN 0.293 nan 8.290 nan 0.000 0.553 23 R N -0.721 119.785 120.500 0.009 0.000 2.189 23 R HA 0.131 4.468 4.340 -0.006 0.000 0.223 23 R C 0.675 176.978 176.300 0.004 0.000 1.092 23 R CA -0.073 56.031 56.100 0.007 0.000 0.989 23 R CB -0.228 30.076 30.300 0.007 0.000 0.876 23 R HN 0.306 nan 8.270 nan 0.000 0.457 24 L N 1.390 122.615 121.223 0.003 0.000 2.453 24 L HA 0.203 4.539 4.340 -0.006 0.000 0.261 24 L C -1.958 174.911 176.870 -0.001 0.000 1.179 24 L CA -2.178 52.661 54.840 -0.002 0.000 0.813 24 L CB 0.015 42.070 42.059 -0.007 0.000 1.110 24 L HN -0.191 nan 8.230 nan 0.000 0.466 25 P HA 0.028 nan 4.420 nan 0.000 0.265 25 P C -0.574 176.724 177.300 -0.003 0.000 1.193 25 P CA -0.088 63.010 63.100 -0.003 0.000 0.765 25 P CB 0.530 32.227 31.700 -0.005 0.000 0.823 26 A N 2.772 125.593 122.820 0.002 0.000 2.429 26 A HA 0.584 4.901 4.320 -0.006 0.000 0.242 26 A C 0.830 178.416 177.584 0.003 0.000 1.088 26 A CA 0.926 52.967 52.037 0.007 0.000 0.784 26 A CB -0.635 18.373 19.000 0.013 0.000 1.038 26 A HN 0.808 nan 8.150 nan 0.000 0.501 27 G N -0.579 108.226 108.800 0.009 0.000 2.361 27 G HA2 0.181 4.138 3.960 -0.006 0.000 0.331 27 G HA3 0.181 4.138 3.960 -0.006 0.000 0.331 27 G C -0.146 174.754 174.900 -0.001 0.000 1.324 27 G CA 0.215 45.319 45.100 0.007 0.000 0.984 27 G HN 0.487 nan 8.290 nan 0.000 0.586 28 D N -0.696 119.704 120.400 -0.001 0.000 2.123 28 D HA -0.097 4.539 4.640 -0.006 0.000 0.196 28 D C 2.636 178.798 176.300 -0.230 0.000 0.992 28 D CA 1.490 55.468 54.000 -0.036 0.000 0.833 28 D CB 0.009 40.819 40.800 0.017 0.000 0.954 28 D HN 0.320 nan 8.370 nan 0.000 0.455 29 L N 1.245 122.366 121.223 -0.171 0.000 1.971 29 L HA -0.176 4.161 4.340 -0.006 0.000 0.215 29 L C 2.306 179.062 176.870 -0.190 0.000 1.072 29 L CA 1.843 56.567 54.840 -0.193 0.000 0.758 29 L CB -0.456 41.539 42.059 -0.107 0.000 0.889 29 L HN -0.132 nan 8.230 nan 0.000 0.433 30 R N -0.724 119.710 120.500 -0.111 0.000 2.096 30 R HA -0.169 4.168 4.340 -0.006 0.000 0.235 30 R C 1.938 178.196 176.300 -0.069 0.000 1.127 30 R CA 1.726 57.783 56.100 -0.071 0.000 0.968 30 R CB -0.345 29.937 30.300 -0.029 0.000 0.861 30 R HN 0.516 nan 8.270 nan 0.000 0.440 31 D N 0.252 120.610 120.400 -0.071 0.000 2.123 31 D HA -0.160 4.476 4.640 -0.006 0.000 0.196 31 D C 1.715 177.944 176.300 -0.117 0.000 0.992 31 D CA 1.550 55.556 54.000 0.010 0.000 0.833 31 D CB -0.303 40.595 40.800 0.163 0.000 0.954 31 D HN 0.357 nan 8.370 nan 0.000 0.455 32 A N 0.796 123.255 122.820 -0.601 0.000 1.902 32 A HA -0.160 4.157 4.320 -0.006 0.000 0.217 32 A C 2.314 179.753 177.584 -0.242 0.000 1.181 32 A CA 1.391 52.897 52.037 -0.885 0.000 0.623 32 A CB -0.563 17.743 19.000 -1.157 0.000 0.818 32 A HN 0.131 nan 8.150 nan 0.000 0.443 33 M N -0.475 119.024 119.600 -0.169 0.000 2.065 33 M HA -0.197 4.280 4.480 -0.006 0.000 0.259 33 M C 2.588 178.894 176.300 0.009 0.000 1.069 33 M CA 1.669 56.934 55.300 -0.059 0.000 1.110 33 M CB -0.539 32.026 32.600 -0.058 0.000 1.328 33 M HN 0.479 nan 8.290 nan 0.000 0.405 34 A N -0.571 122.267 122.820 0.030 0.000 1.908 34 A HA -0.242 4.075 4.320 -0.006 0.000 0.218 34 A C 2.027 179.694 177.584 0.139 0.000 1.181 34 A CA 1.694 53.778 52.037 0.078 0.000 0.627 34 A CB -1.171 17.882 19.000 0.088 0.000 0.818 34 A HN 0.614 nan 8.150 nan 0.000 0.445 35 Y N 0.335 120.675 120.300 0.066 0.000 2.242 35 Y HA 0.013 4.560 4.550 -0.006 0.000 0.291 35 Y C 2.528 178.485 175.900 0.095 0.000 1.137 35 Y CA 1.118 59.298 58.100 0.133 0.000 1.181 35 Y CB -0.311 38.336 38.460 0.312 0.000 0.989 35 Y HN 0.294 nan 8.280 nan 0.000 0.527 36 A N -0.286 122.613 122.820 0.132 0.000 2.016 36 A HA 0.188 4.505 4.320 -0.006 0.000 0.217 36 A C 2.059 179.627 177.584 -0.026 0.000 1.162 36 A CA 1.073 53.129 52.037 0.031 0.000 0.662 36 A CB -0.937 18.106 19.000 0.072 0.000 0.812 36 A HN 0.484 nan 8.150 nan 0.000 0.450 37 A N -0.334 122.485 122.820 -0.002 0.000 2.345 37 A HA 0.313 4.630 4.320 -0.006 0.000 0.225 37 A C 0.851 178.432 177.584 -0.005 0.000 1.243 37 A CA 0.225 52.262 52.037 -0.000 0.000 0.875 37 A CB -0.319 18.690 19.000 0.015 0.000 0.929 37 A HN 0.720 nan 8.150 nan 0.000 0.502 38 Q N -1.141 118.640 119.800 -0.033 0.000 2.214 38 Q HA 0.574 4.911 4.340 -0.006 0.000 0.251 38 Q C 0.516 176.483 176.000 -0.055 0.000 0.936 38 Q CA -0.284 55.499 55.803 -0.033 0.000 0.894 38 Q CB 1.190 29.913 28.738 -0.025 0.000 1.252 38 Q HN 0.964 nan 8.270 nan 0.000 0.448 39 G N 0.231 109.014 108.800 -0.029 0.000 2.697 39 G HA2 0.194 4.151 3.960 -0.006 0.000 0.240 39 G HA3 0.194 4.151 3.960 -0.006 0.000 0.240 39 G C 0.301 175.201 174.900 -0.000 0.000 1.346 39 G CA -0.171 44.915 45.100 -0.023 0.000 0.887 39 G HN 2.049 nan 8.290 nan 0.000 0.569 40 G N -2.086 106.719 108.800 0.009 0.000 2.699 40 G HA2 0.168 4.125 3.960 -0.006 0.000 0.686 40 G HA3 0.168 4.125 3.960 -0.006 0.000 0.686 40 G C 0.399 175.318 174.900 0.031 0.000 1.301 40 G CA 0.637 45.760 45.100 0.038 0.000 0.816 40 G HN 1.241 nan 8.290 nan 0.000 0.595 41 K N 0.349 120.771 120.400 0.037 0.000 2.366 41 K HA 0.020 4.337 4.320 -0.006 0.000 0.198 41 K C 1.298 177.904 176.600 0.010 0.000 1.044 41 K CA 0.647 56.949 56.287 0.026 0.000 0.973 41 K CB -0.078 32.462 32.500 0.067 0.000 0.767 41 K HN 0.521 nan 8.250 nan 0.000 0.475 42 R N -0.334 120.179 120.500 0.022 0.000 3.770 42 R HA -0.187 4.149 4.340 -0.006 0.000 0.305 42 R C 0.837 177.179 176.300 0.071 0.000 1.184 42 R CA 0.435 56.559 56.100 0.040 0.000 0.823 42 R CB -2.893 27.436 30.300 0.048 0.000 1.285 42 R HN 0.289 nan 8.270 nan 0.000 0.499 43 L N -0.254 120.993 121.223 0.041 0.000 2.131 43 L HA -0.141 4.195 4.340 -0.006 0.000 0.210 43 L C 2.487 179.450 176.870 0.155 0.000 1.092 43 L CA 1.952 56.856 54.840 0.107 0.000 0.759 43 L CB -0.252 41.862 42.059 0.092 0.000 0.903 43 L HN 0.238 nan 8.230 nan 0.000 0.435 44 R N -0.298 120.227 120.500 0.042 0.000 2.093 44 R HA -0.014 4.322 4.340 -0.006 0.000 0.224 44 R C 2.500 178.859 176.300 0.098 0.000 1.101 44 R CA 1.026 57.160 56.100 0.057 0.000 0.979 44 R CB -0.430 29.854 30.300 -0.027 0.000 0.877 44 R HN 0.304 nan 8.270 nan 0.000 0.441 45 A N 1.042 123.918 122.820 0.093 0.000 1.883 45 A HA -0.211 4.105 4.320 -0.006 0.000 0.217 45 A C 1.966 179.610 177.584 0.100 0.000 1.186 45 A CA 1.208 53.295 52.037 0.084 0.000 0.624 45 A CB -0.739 18.304 19.000 0.072 0.000 0.822 45 A HN 0.349 nan 8.150 nan 0.000 0.444 46 F N 0.550 120.505 119.950 0.008 0.000 2.063 46 F HA -0.257 4.266 4.527 -0.006 0.000 0.298 46 F C 2.027 177.848 175.800 0.034 0.000 1.109 46 F CA 2.181 60.191 58.000 0.016 0.000 1.212 46 F CB -0.276 38.750 39.000 0.043 0.000 0.973 46 F HN 0.170 nan 8.300 nan 0.000 0.480 47 L N -0.268 121.102 121.223 0.244 0.000 2.012 47 L HA -0.247 4.090 4.340 -0.006 0.000 0.210 47 L C 2.805 179.659 176.870 -0.026 0.000 1.073 47 L CA 1.248 56.173 54.840 0.142 0.000 0.748 47 L CB -1.218 40.978 42.059 0.228 0.000 0.891 47 L HN 0.271 nan 8.230 nan 0.000 0.431 48 A N 0.163 122.964 122.820 -0.030 0.000 1.883 48 A HA -0.201 4.116 4.320 -0.006 0.000 0.217 48 A C 2.217 179.726 177.584 -0.124 0.000 1.186 48 A CA 1.795 53.776 52.037 -0.093 0.000 0.624 48 A CB -0.678 18.286 19.000 -0.059 0.000 0.822 48 A HN 0.360 nan 8.150 nan 0.000 0.444 49 I N -0.641 119.847 120.570 -0.137 0.000 2.233 49 I HA -0.155 4.011 4.170 -0.006 0.000 0.243 49 I C 2.399 178.379 176.117 -0.229 0.000 1.093 49 I CA 1.090 62.290 61.300 -0.166 0.000 1.380 49 I CB -0.259 37.648 38.000 -0.156 0.000 1.067 49 I HN 0.236 nan 8.210 nan 0.000 0.413 50 E N 0.661 120.648 120.200 -0.354 0.000 2.106 50 E HA -0.163 4.183 4.350 -0.006 0.000 0.192 50 E C 2.357 178.799 176.600 -0.263 0.000 0.984 50 E CA 1.665 57.837 56.400 -0.379 0.000 0.806 50 E CB -0.450 28.893 29.700 -0.596 0.000 0.750 50 E HN 0.530 nan 8.360 nan 0.000 0.458 51 S N 0.792 116.363 115.700 -0.216 0.000 2.423 51 S HA 0.006 4.473 4.470 -0.006 0.000 0.231 51 S C 2.185 176.741 174.600 -0.072 0.000 1.014 51 S CA 0.934 59.032 58.200 -0.170 0.000 0.965 51 S CB -0.109 63.004 63.200 -0.144 0.000 0.785 51 S HN 0.246 nan 8.310 nan 0.000 0.495 52 A N 2.336 125.093 122.820 -0.105 0.000 1.873 52 A HA 0.351 4.667 4.320 -0.006 0.000 0.215 52 A C 2.584 180.141 177.584 -0.046 0.000 1.186 52 A CA 1.629 53.624 52.037 -0.069 0.000 0.616 52 A CB -1.564 17.382 19.000 -0.090 0.000 0.823 52 A HN 0.853 nan 8.150 nan 0.000 0.442 53 A N -0.161 122.599 122.820 -0.100 0.000 1.940 53 A HA -0.139 4.178 4.320 -0.006 0.000 0.219 53 A C 2.104 179.621 177.584 -0.111 0.000 1.176 53 A CA 1.594 53.569 52.037 -0.104 0.000 0.631 53 A CB -0.629 18.288 19.000 -0.138 0.000 0.814 53 A HN 0.503 nan 8.150 nan 0.000 0.446 54 I N -1.289 119.181 120.570 -0.166 0.000 2.567 54 I HA -0.217 3.950 4.170 -0.006 0.000 0.257 54 I C 1.310 177.244 176.117 -0.305 0.000 1.184 54 I CA 1.221 62.352 61.300 -0.280 0.000 1.451 54 I CB -0.221 37.482 38.000 -0.495 0.000 1.089 54 I HN 0.424 nan 8.210 nan 0.000 0.441 55 H N -0.233 118.756 119.070 -0.135 0.000 2.505 55 H HA 0.260 4.813 4.556 -0.005 0.000 0.289 55 H C 1.262 176.561 175.328 -0.049 0.000 1.052 55 H CA 0.520 56.529 56.048 -0.067 0.000 1.156 55 H CB 0.243 29.967 29.762 -0.064 0.000 1.507 55 H HN 0.296 nan 8.280 nan 0.000 0.548 56 G N 0.857 109.663 108.800 0.010 0.000 2.160 56 G HA2 -0.292 3.664 3.960 -0.006 0.000 0.251 56 G HA3 -0.292 3.664 3.960 -0.006 0.000 0.251 56 G C 0.049 174.948 174.900 -0.002 0.000 1.008 56 G CA 0.099 45.197 45.100 -0.003 0.000 0.724 56 G HN 0.376 nan 8.290 nan 0.000 0.514 57 I N 1.329 121.896 120.570 -0.004 0.000 2.336 57 I HA 0.420 4.587 4.170 -0.006 0.000 0.292 57 I C 1.061 177.157 176.117 -0.034 0.000 0.991 57 I CA -0.455 60.835 61.300 -0.017 0.000 1.227 57 I CB 1.688 39.675 38.000 -0.021 0.000 1.366 57 I HN 0.180 nan 8.210 nan 0.000 0.466 58 S N 5.362 121.043 115.700 -0.031 0.000 2.584 58 S HA 0.075 4.542 4.470 -0.006 0.000 0.270 58 S C 1.231 175.806 174.600 -0.042 0.000 1.346 58 S CA -0.290 57.889 58.200 -0.035 0.000 1.018 58 S CB 0.707 63.892 63.200 -0.026 0.000 0.899 58 S HN 0.745 nan 8.310 nan 0.000 0.542 59 M N 3.638 123.210 119.600 -0.046 0.000 2.159 59 M HA -0.078 4.398 4.480 -0.006 0.000 0.263 59 M C 1.944 178.224 176.300 -0.033 0.000 1.063 59 M CA 2.049 57.320 55.300 -0.047 0.000 1.110 59 M CB -0.664 31.907 32.600 -0.049 0.000 1.374 59 M HN 0.872 nan 8.290 nan 0.000 0.411 60 A N -0.282 122.523 122.820 -0.025 0.000 1.902 60 A HA -0.252 4.064 4.320 -0.006 0.000 0.217 60 A C 1.985 179.560 177.584 -0.016 0.000 1.181 60 A CA 1.889 53.916 52.037 -0.017 0.000 0.623 60 A CB -0.852 18.140 19.000 -0.014 0.000 0.818 60 A HN 0.721 nan 8.150 nan 0.000 0.443 61 Q N -0.894 118.895 119.800 -0.019 0.000 2.230 61 Q HA 0.012 4.348 4.340 -0.006 0.000 0.202 61 Q C 1.878 177.866 176.000 -0.021 0.000 0.963 61 Q CA 1.124 56.917 55.803 -0.017 0.000 0.866 61 Q CB -0.206 28.521 28.738 -0.018 0.000 0.931 61 Q HN 0.613 nan 8.270 nan 0.000 0.452 62 A N -0.189 122.613 122.820 -0.030 0.000 2.095 62 A HA -0.002 4.314 4.320 -0.006 0.000 0.212 62 A C 1.837 179.407 177.584 -0.023 0.000 1.162 62 A CA 0.161 52.176 52.037 -0.037 0.000 0.753 62 A CB -0.171 18.795 19.000 -0.058 0.000 0.840 62 A HN 0.331 nan 8.150 nan 0.000 0.468 63 M N 0.348 119.938 119.600 -0.017 0.000 2.103 63 M HA -0.142 4.335 4.480 -0.006 0.000 0.255 63 M C -0.791 175.513 176.300 0.006 0.000 1.074 63 M CA 1.794 57.091 55.300 -0.006 0.000 1.090 63 M CB -2.024 30.574 32.600 -0.004 0.000 1.325 63 M HN 0.120 nan 8.290 nan 0.000 0.403 64 P HA -0.059 nan 4.420 nan 0.000 0.218 64 P C 1.093 178.414 177.300 0.035 0.000 1.149 64 P CA 1.972 65.084 63.100 0.020 0.000 0.817 64 P CB -0.236 31.476 31.700 0.020 0.000 0.785 65 A N -0.092 122.750 122.820 0.037 0.000 1.898 65 A HA 0.045 4.361 4.320 -0.006 0.000 0.214 65 A C 2.293 179.927 177.584 0.083 0.000 1.183 65 A CA 1.602 53.683 52.037 0.073 0.000 0.622 65 A CB -1.475 17.538 19.000 0.021 0.000 0.824 65 A HN 0.168 nan 8.150 nan 0.000 0.444 66 A N -0.018 122.824 122.820 0.037 0.000 1.902 66 A HA -0.053 4.264 4.320 -0.006 0.000 0.217 66 A C 2.121 179.736 177.584 0.052 0.000 1.181 66 A CA 1.525 53.586 52.037 0.041 0.000 0.623 66 A CB -0.599 18.410 19.000 0.015 0.000 0.818 66 A HN 0.468 nan 8.150 nan 0.000 0.443 67 L N -0.982 120.265 121.223 0.038 0.000 2.156 67 L HA -0.115 4.221 4.340 -0.006 0.000 0.208 67 L C 3.051 179.938 176.870 0.027 0.000 1.095 67 L CA 0.735 55.594 54.840 0.032 0.000 0.770 67 L CB -0.584 41.488 42.059 0.021 0.000 0.914 67 L HN 0.434 nan 8.230 nan 0.000 0.439 68 A N -0.205 122.634 122.820 0.030 0.000 1.883 68 A HA -0.211 4.105 4.320 -0.006 0.000 0.217 68 A C 2.411 179.979 177.584 -0.025 0.000 1.186 68 A CA 2.122 54.150 52.037 -0.016 0.000 0.624 68 A CB -0.968 18.029 19.000 -0.006 0.000 0.822 68 A HN 0.195 nan 8.150 nan 0.000 0.444 69 V N -0.107 119.852 119.914 0.075 0.000 2.548 69 V HA -0.127 3.989 4.120 -0.006 0.000 0.249 69 V C 2.283 178.418 176.094 0.069 0.000 1.055 69 V CA 2.240 64.591 62.300 0.085 0.000 1.065 69 V CB -0.550 31.417 31.823 0.241 0.000 0.681 69 V HN 0.546 nan 8.190 nan 0.000 0.462 70 E N 0.334 120.576 120.200 0.071 0.000 2.107 70 E HA -0.061 4.286 4.350 -0.006 0.000 0.191 70 E C 2.257 178.904 176.600 0.079 0.000 0.982 70 E CA 1.301 57.755 56.400 0.090 0.000 0.809 70 E CB -0.421 29.321 29.700 0.071 0.000 0.756 70 E HN 0.662 nan 8.360 nan 0.000 0.459 71 A N 1.207 124.051 122.820 0.040 0.000 1.873 71 A HA -0.114 4.203 4.320 -0.006 0.000 0.215 71 A C 2.316 179.933 177.584 0.056 0.000 1.186 71 A CA 0.968 53.023 52.037 0.030 0.000 0.616 71 A CB -0.697 18.305 19.000 0.004 0.000 0.823 71 A HN 0.217 nan 8.150 nan 0.000 0.442 72 L N -1.333 119.911 121.223 0.035 0.000 2.046 72 L HA -0.188 4.149 4.340 -0.006 0.000 0.208 72 L C 2.587 179.434 176.870 -0.038 0.000 1.077 72 L CA 2.160 57.037 54.840 0.062 0.000 0.747 72 L CB -0.386 41.636 42.059 -0.061 0.000 0.896 72 L HN 0.679 nan 8.230 nan 0.000 0.432 73 H N -0.311 118.700 119.070 -0.098 0.000 2.290 73 H HA -0.191 4.361 4.556 -0.006 0.000 0.298 73 H C 2.049 177.304 175.328 -0.122 0.000 1.087 73 H CA 1.904 57.879 56.048 -0.121 0.000 1.291 73 H CB -0.255 29.465 29.762 -0.070 0.000 1.369 73 H HN 0.386 nan 8.280 nan 0.000 0.492 74 A N 0.212 122.939 122.820 -0.156 0.000 1.908 74 A HA -0.220 4.097 4.320 -0.006 0.000 0.218 74 A C 2.392 179.914 177.584 -0.103 0.000 1.181 74 A CA 1.761 53.697 52.037 -0.168 0.000 0.627 74 A CB -1.442 17.532 19.000 -0.043 0.000 0.818 74 A HN 0.783 nan 8.150 nan 0.000 0.445 75 Y N 1.960 122.171 120.300 -0.148 0.000 2.274 75 Y HA -0.175 4.373 4.550 -0.004 0.000 0.290 75 Y C 2.436 178.202 175.900 -0.222 0.000 1.145 75 Y CA 1.555 59.536 58.100 -0.198 0.000 1.203 75 Y CB -0.962 37.373 38.460 -0.208 0.000 0.984 75 Y HN 0.358 nan 8.280 nan 0.000 0.533 76 S N 0.470 115.731 115.700 -0.732 0.000 2.414 76 S HA -0.082 4.385 4.470 -0.006 0.000 0.227 76 S C 1.928 176.360 174.600 -0.279 0.000 1.022 76 S CA 1.061 58.824 58.200 -0.727 0.000 0.958 76 S CB -1.026 61.796 63.200 -0.629 0.000 0.797 76 S HN 0.534 nan 8.310 nan 0.000 0.493 77 L N 1.263 122.330 121.223 -0.260 0.000 2.056 77 L HA -0.038 4.298 4.340 -0.006 0.000 0.207 77 L C 2.702 179.563 176.870 -0.015 0.000 1.078 77 L CA 0.955 55.707 54.840 -0.148 0.000 0.749 77 L CB -1.003 40.927 42.059 -0.216 0.000 0.901 77 L HN 0.226 nan 8.230 nan 0.000 0.433 78 V N -0.375 119.553 119.914 0.023 0.000 2.255 78 V HA -0.352 3.765 4.120 -0.006 0.000 0.247 78 V C 2.387 178.620 176.094 0.232 0.000 1.051 78 V CA 2.013 64.398 62.300 0.142 0.000 1.018 78 V CB -0.864 31.047 31.823 0.147 0.000 0.641 78 V HN 0.485 nan 8.190 nan 0.000 0.445 79 H N -0.564 118.555 119.070 0.082 0.000 2.357 79 H HA -0.155 4.397 4.556 -0.006 0.000 0.301 79 H C 2.197 177.530 175.328 0.008 0.000 1.082 79 H CA 1.322 57.413 56.048 0.073 0.000 1.342 79 H CB 0.107 29.964 29.762 0.160 0.000 1.389 79 H HN 0.439 nan 8.280 nan 0.000 0.511 80 D N 0.301 120.765 120.400 0.107 0.000 2.178 80 D HA -0.105 4.532 4.640 -0.006 0.000 0.202 80 D C 1.407 177.714 176.300 0.012 0.000 0.974 80 D CA 0.842 54.861 54.000 0.031 0.000 0.841 80 D CB -0.292 40.507 40.800 -0.003 0.000 0.953 80 D HN 0.324 nan 8.370 nan 0.000 0.478 81 D N -0.282 120.140 120.400 0.037 0.000 2.371 81 D HA -0.018 4.619 4.640 -0.006 0.000 0.221 81 D C 0.756 176.975 176.300 -0.135 0.000 0.986 81 D CA 0.216 54.247 54.000 0.052 0.000 0.899 81 D CB -0.037 40.870 40.800 0.177 0.000 0.902 81 D HN 0.280 nan 8.370 nan 0.000 0.530 82 M N 0.487 119.949 119.600 -0.229 0.000 2.248 82 M HA 0.052 4.528 4.480 -0.006 0.000 0.337 82 M C -1.334 174.768 176.300 -0.330 0.000 1.121 82 M CA -1.263 53.757 55.300 -0.467 0.000 1.155 82 M CB 0.485 32.943 32.600 -0.238 0.000 1.514 82 M HN -0.291 nan 8.290 nan 0.000 0.452 83 P HA -0.103 nan 4.420 nan 0.000 0.218 83 P C 1.131 178.380 177.300 -0.084 0.000 1.148 83 P CA 1.300 64.316 63.100 -0.140 0.000 0.822 83 P CB -0.224 31.430 31.700 -0.077 0.000 0.784 84 C N -3.793 115.453 119.300 -0.090 0.000 2.472 84 C HA 0.146 4.603 4.460 -0.006 0.000 0.278 84 C C 1.833 176.793 174.990 -0.050 0.000 1.447 84 C CA 0.162 59.145 59.018 -0.058 0.000 1.773 84 C CB -1.637 26.068 27.740 -0.058 0.000 1.793 84 C HN 0.080 nan 8.230 nan 0.000 0.544 85 M N 1.107 120.671 119.600 -0.060 0.000 2.332 85 M HA 0.226 4.703 4.480 -0.006 0.000 0.209 85 M C 1.171 177.454 176.300 -0.028 0.000 1.547 85 M CA -0.001 55.276 55.300 -0.038 0.000 1.863 85 M CB -0.944 31.637 32.600 -0.032 0.000 1.098 85 M HN -0.038 nan 8.290 nan 0.000 0.896 86 D N 1.089 121.476 120.400 -0.022 0.000 2.264 86 D HA -0.059 4.578 4.640 -0.006 0.000 0.208 86 D C 0.140 176.441 176.300 0.002 0.000 0.966 86 D CA 0.695 54.692 54.000 -0.005 0.000 0.864 86 D CB -0.286 40.518 40.800 0.006 0.000 0.933 86 D HN 0.621 nan 8.370 nan 0.000 0.499 87 N N 1.328 120.017 118.700 -0.019 0.000 2.663 87 N HA -0.133 4.604 4.740 -0.006 0.000 0.263 87 N C -1.517 174.038 175.510 0.075 0.000 1.109 87 N CA 0.013 53.064 53.050 0.003 0.000 0.701 87 N CB -0.444 38.048 38.487 0.008 0.000 0.879 87 N HN 0.035 nan 8.380 nan 0.000 0.550 88 D N 1.107 121.588 120.400 0.134 0.000 2.256 88 D HA 0.159 4.796 4.640 -0.006 0.000 0.240 88 D C 0.497 176.944 176.300 0.244 0.000 1.062 88 D CA -0.403 53.692 54.000 0.158 0.000 0.832 88 D CB 1.580 42.451 40.800 0.118 0.000 1.135 88 D HN 0.247 nan 8.370 nan 0.000 0.484 89 D N 0.864 121.343 120.400 0.132 0.000 2.216 89 D HA 0.113 4.750 4.640 -0.006 0.000 0.208 89 D C 0.324 176.645 176.300 0.035 0.000 0.960 89 D CA 0.821 54.858 54.000 0.062 0.000 0.861 89 D CB 0.591 41.413 40.800 0.037 0.000 0.985 89 D HN 0.315 nan 8.370 nan 0.000 0.493 90 L N -0.192 121.063 121.223 0.053 0.000 2.370 90 L HA 0.539 4.875 4.340 -0.006 0.000 0.266 90 L C -0.217 176.685 176.870 0.055 0.000 1.002 90 L CA -0.920 53.948 54.840 0.047 0.000 0.818 90 L CB 2.821 44.900 42.059 0.033 0.000 1.325 90 L HN -0.288 nan 8.230 nan 0.000 0.418 91 R N 2.012 122.543 120.500 0.052 0.000 2.533 91 R HA 0.472 4.809 4.340 -0.006 0.000 0.288 91 R C -0.601 175.711 176.300 0.019 0.000 1.039 91 R CA -0.630 55.492 56.100 0.037 0.000 0.909 91 R CB 1.212 31.535 30.300 0.038 0.000 1.195 91 R HN 0.630 nan 8.270 nan 0.000 0.438 92 R N 2.989 123.498 120.500 0.015 0.000 3.405 92 R HA -0.237 4.100 4.340 -0.006 0.000 0.258 92 R C 0.625 176.932 176.300 0.012 0.000 1.030 92 R CA 0.988 57.094 56.100 0.010 0.000 0.691 92 R CB -1.711 28.587 30.300 -0.003 0.000 1.093 92 R HN 1.200 nan 8.270 nan 0.000 0.448 93 G N -1.072 107.739 108.800 0.019 0.000 2.179 93 G HA2 -0.331 3.625 3.960 -0.006 0.000 0.260 93 G HA3 -0.331 3.625 3.960 -0.006 0.000 0.260 93 G C 0.166 175.083 174.900 0.028 0.000 0.977 93 G CA 0.515 45.627 45.100 0.021 0.000 0.641 93 G HN 0.298 nan 8.290 nan 0.000 0.533 94 L N 0.616 121.862 121.223 0.039 0.000 2.333 94 L HA 0.522 4.859 4.340 -0.006 0.000 0.269 94 L C -2.143 174.783 176.870 0.095 0.000 1.010 94 L CA -2.615 52.268 54.840 0.072 0.000 0.818 94 L CB 2.056 44.168 42.059 0.089 0.000 1.306 94 L HN -0.204 nan 8.230 nan 0.000 0.430 95 P HA 0.002 nan 4.420 nan 0.000 0.264 95 P C -0.479 176.923 177.300 0.171 0.000 1.183 95 P CA -0.084 63.057 63.100 0.068 0.000 0.763 95 P CB 0.354 32.044 31.700 -0.016 0.000 0.807 96 T N -0.958 113.652 114.554 0.094 0.000 2.788 96 T HA 0.127 4.473 4.350 -0.006 0.000 0.287 96 T C 1.401 176.230 174.700 0.214 0.000 1.007 96 T CA -0.692 61.515 62.100 0.178 0.000 1.005 96 T CB 0.192 69.161 68.868 0.168 0.000 1.012 96 T HN 0.021 nan 8.240 nan 0.000 0.530 97 V N 2.071 122.202 119.914 0.362 0.000 2.287 97 V HA -0.212 3.904 4.120 -0.006 0.000 0.248 97 V C 2.561 178.879 176.094 0.374 0.000 1.053 97 V CA 2.571 65.155 62.300 0.473 0.000 1.027 97 V CB -1.456 30.589 31.823 0.370 0.000 0.646 97 V HN 1.173 nan 8.190 nan 0.000 0.447 98 H N -0.776 118.429 119.070 0.225 0.000 2.518 98 H HA -0.038 4.514 4.556 -0.006 0.000 0.289 98 H C 2.027 177.434 175.328 0.131 0.000 1.051 98 H CA 1.377 57.524 56.048 0.165 0.000 1.280 98 H CB -0.097 29.732 29.762 0.112 0.000 1.380 98 H HN 0.212 nan 8.280 nan 0.000 0.566 99 K N 0.659 120.778 120.400 -0.468 0.000 2.202 99 K HA 0.015 4.332 4.320 -0.006 0.000 0.201 99 K C 1.972 178.464 176.600 -0.180 0.000 1.051 99 K CA 0.384 56.467 56.287 -0.339 0.000 0.977 99 K CB 0.068 32.333 32.500 -0.391 0.000 0.792 99 K HN 0.301 nan 8.250 nan 0.000 0.469 100 K N -0.489 119.808 120.400 -0.173 0.000 2.097 100 K HA -0.117 4.200 4.320 -0.006 0.000 0.205 100 K C 1.331 177.628 176.600 -0.504 0.000 1.050 100 K CA 1.074 57.103 56.287 -0.429 0.000 0.938 100 K CB 0.240 32.283 32.500 -0.761 0.000 0.718 100 K HN 0.109 nan 8.250 nan 0.000 0.442 101 W N 0.406 121.648 121.300 -0.095 0.000 4.432 101 W HA 0.074 4.731 4.660 -0.004 0.000 0.381 101 W C 0.039 176.543 176.519 -0.024 0.000 3.372 101 W CA 0.204 57.515 57.345 -0.056 0.000 1.285 101 W CB -0.579 28.858 29.460 -0.038 0.000 2.109 101 W HN 0.069 nan 8.180 nan 0.000 0.373 102 D N -1.799 118.785 120.400 0.307 0.000 2.665 102 D HA 0.094 4.731 4.640 -0.006 0.000 0.287 102 D C -0.130 176.286 176.300 0.193 0.000 1.266 102 D CA -0.451 53.662 54.000 0.188 0.000 0.830 102 D CB 0.711 41.592 40.800 0.135 0.000 1.356 102 D HN -0.209 nan 8.370 nan 0.000 0.437 103 D N -0.149 120.347 120.400 0.161 0.000 2.117 103 D HA -0.079 4.558 4.640 -0.006 0.000 0.197 103 D C 2.049 178.400 176.300 0.084 0.000 0.987 103 D CA 2.278 56.357 54.000 0.133 0.000 0.829 103 D CB -0.542 40.306 40.800 0.080 0.000 0.961 103 D HN 0.518 nan 8.370 nan 0.000 0.460 104 A N 0.310 123.170 122.820 0.066 0.000 1.908 104 A HA -0.202 4.115 4.320 -0.006 0.000 0.218 104 A C 2.346 179.950 177.584 0.034 0.000 1.181 104 A CA 2.353 54.413 52.037 0.039 0.000 0.627 104 A CB -1.000 18.019 19.000 0.032 0.000 0.818 104 A HN 0.265 nan 8.150 nan 0.000 0.445 105 T N 0.442 115.023 114.554 0.045 0.000 2.708 105 T HA -0.033 4.314 4.350 -0.006 0.000 0.266 105 T C 2.220 176.921 174.700 0.001 0.000 1.037 105 T CA 1.646 63.737 62.100 -0.015 0.000 1.146 105 T CB -0.548 68.289 68.868 -0.052 0.000 0.865 105 T HN 0.621 nan 8.240 nan 0.000 0.435 106 A N 1.303 124.176 122.820 0.088 0.000 1.908 106 A HA -0.064 4.252 4.320 -0.006 0.000 0.218 106 A C 2.655 180.343 177.584 0.172 0.000 1.181 106 A CA 1.815 53.939 52.037 0.144 0.000 0.627 106 A CB -1.150 17.979 19.000 0.215 0.000 0.818 106 A HN 0.423 nan 8.150 nan 0.000 0.445 107 V N -0.375 119.595 119.914 0.093 0.000 2.358 107 V HA -0.169 3.947 4.120 -0.006 0.000 0.246 107 V C 2.197 178.401 176.094 0.184 0.000 1.047 107 V CA 2.175 64.521 62.300 0.078 0.000 1.035 107 V CB -0.474 31.297 31.823 -0.087 0.000 0.658 107 V HN 0.513 nan 8.190 nan 0.000 0.452 108 L N 0.432 121.698 121.223 0.072 0.000 2.072 108 L HA 0.030 4.367 4.340 -0.006 0.000 0.205 108 L C 2.992 179.863 176.870 0.001 0.000 1.079 108 L CA 1.525 56.381 54.840 0.026 0.000 0.752 108 L CB -0.946 41.105 42.059 -0.013 0.000 0.906 108 L HN 0.438 nan 8.230 nan 0.000 0.436 109 A N 0.375 123.185 122.820 -0.017 0.000 1.908 109 A HA -0.155 4.161 4.320 -0.006 0.000 0.218 109 A C 2.367 179.929 177.584 -0.036 0.000 1.181 109 A CA 1.887 53.891 52.037 -0.054 0.000 0.627 109 A CB -1.218 17.723 19.000 -0.098 0.000 0.818 109 A HN 0.454 nan 8.150 nan 0.000 0.445 110 G N -0.569 108.237 108.800 0.010 0.000 2.403 110 G HA2 -0.161 3.796 3.960 -0.006 0.000 0.216 110 G HA3 -0.161 3.796 3.960 -0.006 0.000 0.216 110 G C 1.134 175.785 174.900 -0.415 0.000 1.154 110 G CA 1.069 46.059 45.100 -0.184 0.000 0.784 110 G HN 0.442 nan 8.290 nan 0.000 0.538 111 D N 1.165 121.469 120.400 -0.161 0.000 2.117 111 D HA -0.063 4.574 4.640 -0.006 0.000 0.197 111 D C 2.800 178.985 176.300 -0.192 0.000 0.987 111 D CA 1.338 55.227 54.000 -0.185 0.000 0.829 111 D CB -0.341 40.444 40.800 -0.026 0.000 0.961 111 D HN 0.308 nan 8.370 nan 0.000 0.460 112 A N 0.633 123.382 122.820 -0.120 0.000 1.897 112 A HA -0.056 4.261 4.320 -0.006 0.000 0.215 112 A C 2.424 179.957 177.584 -0.085 0.000 1.181 112 A CA 0.599 52.586 52.037 -0.084 0.000 0.620 112 A CB -0.776 18.188 19.000 -0.061 0.000 0.821 112 A HN 0.173 nan 8.150 nan 0.000 0.443 113 L N -0.601 120.565 121.223 -0.094 0.000 2.081 113 L HA -0.310 4.027 4.340 -0.006 0.000 0.212 113 L C 2.917 179.742 176.870 -0.075 0.000 1.080 113 L CA 2.027 56.833 54.840 -0.057 0.000 0.754 113 L CB -0.470 41.587 42.059 -0.002 0.000 0.893 113 L HN 0.615 nan 8.230 nan 0.000 0.433 114 Q N -0.450 119.196 119.800 -0.257 0.000 2.050 114 Q HA -0.210 4.126 4.340 -0.006 0.000 0.202 114 Q C 2.049 178.067 176.000 0.031 0.000 0.980 114 Q CA 2.461 58.127 55.803 -0.228 0.000 0.840 114 Q CB -0.009 28.370 28.738 -0.599 0.000 0.898 114 Q HN 0.510 nan 8.270 nan 0.000 0.424 115 T N 1.626 116.179 114.554 -0.001 0.000 2.720 115 T HA -0.185 4.161 4.350 -0.006 0.000 0.268 115 T C 1.749 176.500 174.700 0.085 0.000 1.037 115 T CA 1.234 63.379 62.100 0.075 0.000 1.144 115 T CB -0.398 68.471 68.868 0.002 0.000 0.864 115 T HN 0.244 nan 8.240 nan 0.000 0.444 116 L N 1.665 122.901 121.223 0.023 0.000 2.042 116 L HA 0.017 4.354 4.340 -0.006 0.000 0.210 116 L C 2.662 179.535 176.870 0.005 0.000 1.076 116 L CA 1.856 56.705 54.840 0.014 0.000 0.749 116 L CB -1.121 40.936 42.059 -0.003 0.000 0.893 116 L HN 0.256 nan 8.230 nan 0.000 0.432 117 A N -0.883 121.914 122.820 -0.039 0.000 1.883 117 A HA -0.230 4.086 4.320 -0.006 0.000 0.217 117 A C 2.140 179.597 177.584 -0.213 0.000 1.186 117 A CA 2.141 54.085 52.037 -0.155 0.000 0.624 117 A CB -1.169 17.670 19.000 -0.267 0.000 0.822 117 A HN 0.493 nan 8.150 nan 0.000 0.444 118 F N -0.374 119.557 119.950 -0.031 0.000 2.186 118 F HA -0.066 4.460 4.527 -0.002 0.000 0.299 118 F C 2.348 178.142 175.800 -0.011 0.000 1.090 118 F CA 1.471 59.454 58.000 -0.028 0.000 1.307 118 F CB -0.186 38.790 39.000 -0.039 0.000 1.019 118 F HN 0.382 nan 8.300 nan 0.000 0.489 119 E N 0.962 121.256 120.200 0.157 0.000 2.051 119 E HA -0.206 4.141 4.350 -0.006 0.000 0.192 119 E C 2.199 178.835 176.600 0.060 0.000 0.991 119 E CA 1.173 57.626 56.400 0.088 0.000 0.799 119 E CB -0.281 29.453 29.700 0.057 0.000 0.748 119 E HN 0.383 nan 8.360 nan 0.000 0.449 120 L N 0.357 121.604 121.223 0.040 0.000 2.129 120 L HA -0.267 4.069 4.340 -0.006 0.000 0.212 120 L C 2.539 179.433 176.870 0.039 0.000 1.087 120 L CA 0.930 55.786 54.840 0.028 0.000 0.757 120 L CB -0.372 41.694 42.059 0.011 0.000 0.896 120 L HN 0.418 nan 8.230 nan 0.000 0.434 121 C N -0.677 118.654 119.300 0.051 0.000 2.449 121 C HA -0.080 4.377 4.460 -0.006 0.000 0.283 121 C C 2.662 177.698 174.990 0.076 0.000 1.453 121 C CA 1.283 60.347 59.018 0.077 0.000 1.779 121 C CB -1.363 26.437 27.740 0.101 0.000 1.779 121 C HN 0.668 nan 8.230 nan 0.000 0.546 122 T N -3.286 111.308 114.554 0.066 0.000 3.040 122 T HA 0.013 4.360 4.350 -0.006 0.000 0.250 122 T C 0.300 175.022 174.700 0.037 0.000 1.058 122 T CA 0.068 62.200 62.100 0.054 0.000 0.988 122 T CB -0.290 68.609 68.868 0.052 0.000 0.993 122 T HN 0.361 nan 8.240 nan 0.000 0.519 123 D N 3.409 123.830 120.400 0.034 0.000 2.520 123 D HA 0.075 4.712 4.640 -0.006 0.000 0.243 123 D C -1.501 174.811 176.300 0.020 0.000 1.160 123 D CA -1.773 52.242 54.000 0.024 0.000 0.877 123 D CB 1.536 42.349 40.800 0.022 0.000 1.150 123 D HN 0.074 nan 8.370 nan 0.000 0.494 124 P HA -0.151 nan 4.420 nan 0.000 0.219 124 P C 1.638 178.944 177.300 0.009 0.000 1.146 124 P CA 0.414 63.521 63.100 0.012 0.000 0.808 124 P CB 0.289 31.995 31.700 0.010 0.000 0.779 125 V N -0.369 119.550 119.914 0.008 0.000 2.317 125 V HA -0.275 3.842 4.120 -0.006 0.000 0.251 125 V C 2.382 178.477 176.094 0.002 0.000 1.065 125 V CA 1.745 64.047 62.300 0.004 0.000 1.049 125 V CB -1.311 30.514 31.823 0.003 0.000 0.651 125 V HN 0.124 nan 8.190 nan 0.000 0.450 126 L N -0.715 120.511 121.223 0.005 0.000 2.127 126 L HA 0.065 4.401 4.340 -0.006 0.000 0.211 126 L C 1.356 178.225 176.870 -0.002 0.000 1.089 126 L CA 1.374 56.215 54.840 0.002 0.000 0.757 126 L CB -0.700 41.366 42.059 0.012 0.000 0.899 126 L HN 0.633 nan 8.230 nan 0.000 0.434 127 G N -1.333 107.469 108.800 0.002 0.000 2.255 127 G HA2 -0.156 3.801 3.960 -0.006 0.000 0.216 127 G HA3 -0.156 3.801 3.960 -0.006 0.000 0.216 127 G C -0.438 174.465 174.900 0.005 0.000 1.307 127 G CA -0.221 44.879 45.100 0.001 0.000 1.162 127 G HN 0.279 nan 8.290 nan 0.000 0.494 128 S N 0.594 116.296 115.700 0.004 0.000 2.576 128 S HA 0.536 5.003 4.470 -0.006 0.000 0.272 128 S C 1.836 176.443 174.600 0.012 0.000 1.352 128 S CA 0.917 59.121 58.200 0.007 0.000 1.021 128 S CB 1.369 64.572 63.200 0.005 0.000 0.887 128 S HN 2.309 nan 8.310 nan 0.000 0.542 129 A N 1.255 124.083 122.820 0.013 0.000 1.933 129 A HA -0.064 4.253 4.320 -0.006 0.000 0.218 129 A C 2.104 179.700 177.584 0.020 0.000 1.175 129 A CA 1.815 53.862 52.037 0.018 0.000 0.628 129 A CB -1.224 17.785 19.000 0.015 0.000 0.814 129 A HN 0.973 nan 8.150 nan 0.000 0.444 130 E N 0.567 120.777 120.200 0.016 0.000 2.085 130 E HA -0.179 4.168 4.350 -0.006 0.000 0.194 130 E C 1.763 178.375 176.600 0.019 0.000 0.994 130 E CA 1.749 58.159 56.400 0.017 0.000 0.801 130 E CB -0.179 29.528 29.700 0.012 0.000 0.743 130 E HN 0.593 nan 8.360 nan 0.000 0.453 131 N N -0.128 118.581 118.700 0.015 0.000 2.216 131 N HA -0.051 4.686 4.740 -0.006 0.000 0.183 131 N C 1.675 177.202 175.510 0.029 0.000 1.017 131 N CA 0.837 53.894 53.050 0.012 0.000 0.861 131 N CB -0.164 38.321 38.487 -0.004 0.000 0.986 131 N HN 0.116 nan 8.380 nan 0.000 0.428 132 R N 0.139 120.660 120.500 0.034 0.000 2.096 132 R HA 0.001 4.338 4.340 -0.006 0.000 0.235 132 R C 1.995 178.338 176.300 0.072 0.000 1.127 132 R CA 0.670 56.801 56.100 0.053 0.000 0.968 132 R CB -0.461 29.866 30.300 0.045 0.000 0.861 132 R HN 0.034 nan 8.270 nan 0.000 0.440 133 V N 0.556 120.505 119.914 0.058 0.000 2.667 133 V HA -0.106 4.011 4.120 -0.006 0.000 0.252 133 V C 2.034 178.173 176.094 0.074 0.000 1.065 133 V CA 1.723 64.060 62.300 0.062 0.000 1.083 133 V CB -0.011 31.837 31.823 0.042 0.000 0.692 133 V HN 0.394 nan 8.190 nan 0.000 0.468 134 A N -0.570 122.291 122.820 0.068 0.000 1.968 134 A HA -0.107 4.209 4.320 -0.006 0.000 0.217 134 A C 2.047 179.705 177.584 0.124 0.000 1.169 134 A CA 1.781 53.864 52.037 0.076 0.000 0.638 134 A CB -0.481 18.548 19.000 0.048 0.000 0.812 134 A HN 0.518 nan 8.150 nan 0.000 0.446 135 L N -0.275 121.030 121.223 0.137 0.000 2.056 135 L HA -0.079 4.258 4.340 -0.006 0.000 0.207 135 L C 2.394 179.440 176.870 0.293 0.000 1.078 135 L CA 1.538 56.521 54.840 0.239 0.000 0.749 135 L CB -0.307 41.861 42.059 0.181 0.000 0.901 135 L HN 0.155 nan 8.230 nan 0.000 0.433 136 V N 0.033 120.071 119.914 0.206 0.000 2.287 136 V HA -0.336 3.781 4.120 -0.006 0.000 0.248 136 V C 2.778 179.011 176.094 0.231 0.000 1.053 136 V CA 1.760 64.204 62.300 0.240 0.000 1.027 136 V CB -1.386 30.564 31.823 0.212 0.000 0.646 136 V HN 0.597 nan 8.190 nan 0.000 0.447 137 A N -0.081 122.838 122.820 0.164 0.000 1.908 137 A HA -0.163 4.154 4.320 -0.006 0.000 0.218 137 A C 2.394 180.066 177.584 0.147 0.000 1.181 137 A CA 2.361 54.476 52.037 0.129 0.000 0.627 137 A CB -0.792 18.265 19.000 0.095 0.000 0.818 137 A HN 0.600 nan 8.150 nan 0.000 0.445 138 A N -0.959 121.981 122.820 0.200 0.000 1.929 138 A HA 0.075 4.391 4.320 -0.006 0.000 0.216 138 A C 2.083 179.772 177.584 0.176 0.000 1.176 138 A CA 1.529 53.722 52.037 0.261 0.000 0.628 138 A CB -0.526 18.706 19.000 0.387 0.000 0.816 138 A HN 0.597 nan 8.150 nan 0.000 0.444 139 L N -0.300 120.862 121.223 -0.103 0.000 2.131 139 L HA -0.044 4.293 4.340 -0.006 0.000 0.210 139 L C 2.607 179.386 176.870 -0.152 0.000 1.092 139 L CA 1.933 56.362 54.840 -0.685 0.000 0.759 139 L CB -0.635 40.840 42.059 -0.975 0.000 0.903 139 L HN 0.348 nan 8.230 nan 0.000 0.435 140 A N -1.251 121.669 122.820 0.167 0.000 1.854 140 A HA -0.220 4.097 4.320 -0.006 0.000 0.214 140 A C 2.164 179.823 177.584 0.124 0.000 1.192 140 A CA 1.477 53.668 52.037 0.257 0.000 0.611 140 A CB -0.558 18.556 19.000 0.189 0.000 0.832 140 A HN 0.555 nan 8.150 nan 0.000 0.442 141 Q N -0.400 119.457 119.800 0.094 0.000 2.077 141 Q HA -0.199 4.137 4.340 -0.006 0.000 0.206 141 Q C 2.342 178.387 176.000 0.076 0.000 0.989 141 Q CA 1.880 57.729 55.803 0.077 0.000 0.853 141 Q CB -0.453 28.335 28.738 0.083 0.000 0.907 141 Q HN 0.691 nan 8.270 nan 0.000 0.418 142 A N -0.140 122.720 122.820 0.067 0.000 1.930 142 A HA -0.136 4.180 4.320 -0.006 0.000 0.217 142 A C 2.099 179.712 177.584 0.048 0.000 1.175 142 A CA 1.739 53.812 52.037 0.059 0.000 0.627 142 A CB -0.159 18.868 19.000 0.045 0.000 0.815 142 A HN 0.268 nan 8.150 nan 0.000 0.443 143 S N -1.158 114.571 115.700 0.049 0.000 2.492 143 S HA 0.286 4.753 4.470 -0.006 0.000 0.218 143 S C 1.373 176.049 174.600 0.128 0.000 1.016 143 S CA 0.250 58.496 58.200 0.077 0.000 0.916 143 S CB 0.183 63.440 63.200 0.095 0.000 0.791 143 S HN 0.722 nan 8.310 nan 0.000 0.513 144 G N 1.024 109.899 108.800 0.124 0.000 3.137 144 G HA2 0.521 4.478 3.960 -0.006 0.000 0.163 144 G HA3 0.521 4.478 3.960 -0.006 0.000 0.163 144 G C 0.869 175.838 174.900 0.116 0.000 1.602 144 G CA 0.151 45.324 45.100 0.122 0.000 1.067 144 G HN 0.325 nan 8.290 nan 0.000 0.568 145 A N -0.433 122.434 122.820 0.078 0.000 2.238 145 A HA 0.231 4.547 4.320 -0.006 0.000 0.208 145 A C 1.516 179.071 177.584 -0.050 0.000 1.177 145 A CA 1.367 53.444 52.037 0.066 0.000 0.804 145 A CB -0.400 18.617 19.000 0.029 0.000 0.823 145 A HN 0.657 nan 8.150 nan 0.000 0.482 146 E N -1.614 118.567 120.200 -0.031 0.000 2.660 146 E HA 0.362 4.709 4.350 -0.006 0.000 0.216 146 E C 0.768 177.408 176.600 0.067 0.000 0.986 146 E CA 0.327 56.664 56.400 -0.105 0.000 1.037 146 E CB 0.263 29.893 29.700 -0.117 0.000 1.041 146 E HN 0.287 nan 8.360 nan 0.000 0.480 147 G N 1.044 109.926 108.800 0.137 0.000 3.377 147 G HA2 0.149 4.106 3.960 -0.006 0.000 0.182 147 G HA3 0.149 4.106 3.960 -0.006 0.000 0.182 147 G C 0.723 175.719 174.900 0.159 0.000 1.166 147 G CA -0.065 45.120 45.100 0.142 0.000 0.771 147 G HN 0.073 nan 8.290 nan 0.000 0.701 148 M N 0.004 119.665 119.600 0.102 0.000 2.106 148 M HA -0.108 4.369 4.480 -0.006 0.000 0.259 148 M C 2.379 178.722 176.300 0.071 0.000 1.068 148 M CA 1.731 57.069 55.300 0.063 0.000 1.100 148 M CB -0.235 32.373 32.600 0.014 0.000 1.351 148 M HN 0.158 nan 8.290 nan 0.000 0.404 149 V N -0.727 119.254 119.914 0.112 0.000 2.379 149 V HA -0.276 3.841 4.120 -0.006 0.000 0.245 149 V C 2.028 178.207 176.094 0.141 0.000 1.044 149 V CA 1.797 64.170 62.300 0.120 0.000 1.036 149 V CB -0.880 31.034 31.823 0.153 0.000 0.664 149 V HN 0.596 nan 8.190 nan 0.000 0.453 150 Y N 1.570 121.894 120.300 0.039 0.000 2.165 150 Y HA -0.240 4.307 4.550 -0.005 0.000 0.286 150 Y C 2.321 178.237 175.900 0.027 0.000 1.155 150 Y CA 1.833 59.952 58.100 0.032 0.000 1.164 150 Y CB -0.513 37.967 38.460 0.033 0.000 0.978 150 Y HN 0.262 nan 8.280 nan 0.000 0.513 151 G N -0.363 108.398 108.800 -0.064 0.000 2.432 151 G HA2 -0.235 3.721 3.960 -0.006 0.000 0.219 151 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.219 151 G C 1.453 176.284 174.900 -0.114 0.000 1.135 151 G CA 0.723 45.738 45.100 -0.141 0.000 0.767 151 G HN 0.348 nan 8.290 nan 0.000 0.550 152 Q N 0.260 120.028 119.800 -0.052 0.000 2.123 152 Q HA 0.053 4.390 4.340 -0.006 0.000 0.199 152 Q C 3.000 178.970 176.000 -0.050 0.000 0.966 152 Q CA 1.238 57.020 55.803 -0.035 0.000 0.845 152 Q CB -0.433 28.305 28.738 -0.000 0.000 0.907 152 Q HN 0.443 nan 8.270 nan 0.000 0.439 153 A N 0.753 123.538 122.820 -0.058 0.000 1.902 153 A HA -0.141 4.176 4.320 -0.006 0.000 0.217 153 A C 2.216 179.734 177.584 -0.110 0.000 1.181 153 A CA 1.057 53.060 52.037 -0.056 0.000 0.623 153 A CB -0.711 18.285 19.000 -0.007 0.000 0.818 153 A HN 0.328 nan 8.150 nan 0.000 0.443 154 L N -0.743 120.347 121.223 -0.221 0.000 2.083 154 L HA -0.183 4.153 4.340 -0.006 0.000 0.209 154 L C 2.310 179.105 176.870 -0.126 0.000 1.083 154 L CA 1.566 56.275 54.840 -0.219 0.000 0.752 154 L CB -0.548 41.303 42.059 -0.346 0.000 0.899 154 L HN 0.360 nan 8.230 nan 0.000 0.433 155 D N 0.380 120.716 120.400 -0.105 0.000 2.178 155 D HA -0.168 4.469 4.640 -0.006 0.000 0.201 155 D C 2.121 178.393 176.300 -0.047 0.000 0.980 155 D CA 1.082 55.042 54.000 -0.066 0.000 0.842 155 D CB 0.062 40.832 40.800 -0.050 0.000 0.948 155 D HN 0.261 nan 8.370 nan 0.000 0.472 156 I N 0.289 120.833 120.570 -0.045 0.000 2.142 156 I HA -0.250 3.917 4.170 -0.006 0.000 0.240 156 I C 2.519 178.619 176.117 -0.029 0.000 1.078 156 I CA 1.113 62.395 61.300 -0.030 0.000 1.343 156 I CB -0.421 37.565 38.000 -0.024 0.000 1.046 156 I HN -0.008 nan 8.210 nan 0.000 0.405 157 A N 0.900 123.698 122.820 -0.036 0.000 1.883 157 A HA -0.225 4.092 4.320 -0.006 0.000 0.217 157 A C 2.546 180.110 177.584 -0.032 0.000 1.186 157 A CA 2.161 54.179 52.037 -0.031 0.000 0.624 157 A CB -1.006 17.973 19.000 -0.034 0.000 0.822 157 A HN 0.455 nan 8.150 nan 0.000 0.444 158 A N 0.698 123.492 122.820 -0.042 0.000 1.933 158 A HA -0.180 4.137 4.320 -0.006 0.000 0.218 158 A C 1.894 179.459 177.584 -0.031 0.000 1.175 158 A CA 1.673 53.685 52.037 -0.042 0.000 0.628 158 A CB -0.665 18.302 19.000 -0.054 0.000 0.814 158 A HN 0.808 nan 8.150 nan 0.000 0.444 159 E N -0.317 119.868 120.200 -0.025 0.000 2.478 159 E HA -0.070 4.277 4.350 -0.006 0.000 0.198 159 E C 0.751 177.346 176.600 -0.009 0.000 1.046 159 E CA 1.243 57.635 56.400 -0.014 0.000 0.870 159 E CB -0.441 29.253 29.700 -0.009 0.000 0.818 159 E HN 0.575 nan 8.360 nan 0.000 0.527 160 T N -1.887 112.659 114.554 -0.013 0.000 3.393 160 T HA 0.577 4.924 4.350 -0.006 0.000 0.298 160 T C 0.339 175.030 174.700 -0.015 0.000 1.004 160 T CA -0.231 61.862 62.100 -0.012 0.000 0.956 160 T CB 0.624 69.484 68.868 -0.012 0.000 1.182 160 T HN 0.280 nan 8.240 nan 0.000 0.497 161 A N 0.876 123.686 122.820 -0.017 0.000 2.498 161 A HA 0.766 5.083 4.320 -0.006 0.000 0.239 161 A C 1.691 179.266 177.584 -0.016 0.000 1.068 161 A CA 0.114 52.140 52.037 -0.018 0.000 0.766 161 A CB -0.042 18.944 19.000 -0.023 0.000 1.003 161 A HN 0.728 nan 8.150 nan 0.000 0.497 162 A N 2.607 125.419 122.820 -0.014 0.000 1.832 162 A HA 0.367 4.684 4.320 -0.006 0.000 0.214 162 A C 1.472 179.048 177.584 -0.013 0.000 1.204 162 A CA 1.457 53.487 52.037 -0.012 0.000 0.606 162 A CB -1.352 17.642 19.000 -0.010 0.000 0.849 162 A HN 2.074 nan 8.150 nan 0.000 0.445 163 V N 1.106 121.013 119.914 -0.012 0.000 2.572 163 V HA 0.442 4.559 4.120 -0.006 0.000 0.291 163 V C -2.095 173.989 176.094 -0.017 0.000 1.039 163 V CA -1.531 60.761 62.300 -0.013 0.000 1.055 163 V CB -0.548 31.269 31.823 -0.011 0.000 0.969 163 V HN 0.289 nan 8.190 nan 0.000 0.482 164 P HA 0.312 nan 4.420 nan 0.000 0.268 164 P C -0.435 176.846 177.300 -0.031 0.000 1.208 164 P CA -0.052 63.035 63.100 -0.022 0.000 0.777 164 P CB 0.406 32.094 31.700 -0.019 0.000 0.875 165 L N 1.603 122.800 121.223 -0.043 0.000 2.410 165 L HA 0.175 4.512 4.340 -0.006 0.000 0.273 165 L C 1.414 178.245 176.870 -0.065 0.000 1.152 165 L CA -0.215 54.591 54.840 -0.057 0.000 0.855 165 L CB -0.012 42.001 42.059 -0.075 0.000 1.129 165 L HN 0.484 nan 8.230 nan 0.000 0.463 166 T N -0.189 114.332 114.554 -0.054 0.000 2.788 166 T HA 0.138 4.485 4.350 -0.006 0.000 0.287 166 T C 0.987 175.641 174.700 -0.076 0.000 1.007 166 T CA -0.702 61.368 62.100 -0.050 0.000 1.005 166 T CB 1.019 69.872 68.868 -0.026 0.000 1.012 166 T HN 0.485 nan 8.240 nan 0.000 0.530 167 L N 0.640 121.828 121.223 -0.059 0.000 2.012 167 L HA -0.026 4.311 4.340 -0.006 0.000 0.210 167 L C 2.069 178.928 176.870 -0.019 0.000 1.073 167 L CA 2.042 56.847 54.840 -0.059 0.000 0.748 167 L CB -1.040 41.024 42.059 0.008 0.000 0.891 167 L HN 0.720 nan 8.230 nan 0.000 0.431 168 D N -0.299 120.104 120.400 0.006 0.000 2.133 168 D HA -0.214 4.422 4.640 -0.006 0.000 0.195 168 D C 2.113 178.422 176.300 0.014 0.000 0.997 168 D CA 1.609 55.624 54.000 0.025 0.000 0.840 168 D CB -0.040 40.774 40.800 0.023 0.000 0.947 168 D HN 0.538 nan 8.370 nan 0.000 0.452 169 E N 0.047 120.238 120.200 -0.016 0.000 2.028 169 E HA -0.105 4.241 4.350 -0.006 0.000 0.191 169 E C 2.362 178.935 176.600 -0.045 0.000 0.988 169 E CA 0.793 57.176 56.400 -0.027 0.000 0.799 169 E CB -0.186 29.490 29.700 -0.040 0.000 0.755 169 E HN 0.464 nan 8.360 nan 0.000 0.447 170 I N -1.087 119.422 120.570 -0.101 0.000 2.614 170 I HA -0.157 4.010 4.170 -0.006 0.000 0.258 170 I C 2.019 178.126 176.117 -0.017 0.000 1.189 170 I CA 1.091 62.301 61.300 -0.151 0.000 1.462 170 I CB -0.174 37.593 38.000 -0.390 0.000 1.092 170 I HN 0.025 nan 8.210 nan 0.000 0.442 171 I N 1.095 121.706 120.570 0.068 0.000 2.233 171 I HA -0.178 3.988 4.170 -0.006 0.000 0.243 171 I C 2.901 179.089 176.117 0.119 0.000 1.093 171 I CA 1.192 62.608 61.300 0.194 0.000 1.380 171 I CB -0.334 37.780 38.000 0.189 0.000 1.067 171 I HN 0.199 nan 8.210 nan 0.000 0.413 172 R N 0.664 121.207 120.500 0.072 0.000 2.105 172 R HA -0.212 4.124 4.340 -0.006 0.000 0.239 172 R C 2.267 178.590 176.300 0.038 0.000 1.135 172 R CA 1.378 57.516 56.100 0.063 0.000 0.967 172 R CB -0.177 30.154 30.300 0.052 0.000 0.861 172 R HN 0.166 nan 8.270 nan 0.000 0.442 173 L N 1.326 122.555 121.223 0.010 0.000 1.955 173 L HA -0.261 4.075 4.340 -0.006 0.000 0.213 173 L C 2.544 179.431 176.870 0.028 0.000 1.072 173 L CA 2.000 56.832 54.840 -0.014 0.000 0.755 173 L CB -1.113 40.929 42.059 -0.029 0.000 0.888 173 L HN 0.309 nan 8.230 nan 0.000 0.432 174 Q N -0.339 119.507 119.800 0.077 0.000 2.118 174 Q HA -0.284 4.052 4.340 -0.006 0.000 0.211 174 Q C 1.992 178.040 176.000 0.081 0.000 0.998 174 Q CA 2.625 58.492 55.803 0.108 0.000 0.872 174 Q CB -0.345 28.513 28.738 0.201 0.000 0.925 174 Q HN 0.606 nan 8.270 nan 0.000 0.414 175 A N -0.041 122.830 122.820 0.085 0.000 1.933 175 A HA -0.058 4.258 4.320 -0.006 0.000 0.218 175 A C 2.265 179.898 177.584 0.082 0.000 1.175 175 A CA 1.788 53.874 52.037 0.081 0.000 0.628 175 A CB -0.959 18.094 19.000 0.089 0.000 0.814 175 A HN 0.584 nan 8.150 nan 0.000 0.444 176 G N -0.469 108.379 108.800 0.080 0.000 2.456 176 G HA2 -0.120 3.837 3.960 -0.006 0.000 0.213 176 G HA3 -0.120 3.837 3.960 -0.006 0.000 0.213 176 G C 1.619 176.551 174.900 0.053 0.000 1.215 176 G CA 0.808 45.960 45.100 0.087 0.000 0.805 176 G HN 0.492 nan 8.290 nan 0.000 0.537 177 K N -0.120 120.296 120.400 0.026 0.000 2.034 177 K HA -0.147 4.170 4.320 -0.006 0.000 0.214 177 K C 2.623 179.230 176.600 0.011 0.000 1.051 177 K CA 2.183 58.477 56.287 0.011 0.000 0.931 177 K CB -0.185 32.318 32.500 0.005 0.000 0.715 177 K HN 0.550 nan 8.250 nan 0.000 0.446 178 T N -4.843 109.720 114.554 0.016 0.000 2.980 178 T HA 0.134 4.480 4.350 -0.006 0.000 0.252 178 T C 1.982 176.684 174.700 0.005 0.000 0.962 178 T CA 0.241 62.337 62.100 -0.007 0.000 0.932 178 T CB 0.211 69.059 68.868 -0.035 0.000 1.188 178 T HN 0.178 nan 8.240 nan 0.000 0.500 179 G N 1.757 110.577 108.800 0.034 0.000 2.421 179 G HA2 0.062 4.018 3.960 -0.006 0.000 0.216 179 G HA3 0.062 4.018 3.960 -0.006 0.000 0.216 179 G C 1.809 176.746 174.900 0.061 0.000 1.171 179 G CA 0.916 46.045 45.100 0.048 0.000 0.775 179 G HN 0.705 nan 8.290 nan 0.000 0.543 180 A N 0.053 122.915 122.820 0.070 0.000 1.933 180 A HA 0.119 4.435 4.320 -0.006 0.000 0.218 180 A C 2.336 179.985 177.584 0.108 0.000 1.175 180 A CA 1.558 53.649 52.037 0.089 0.000 0.628 180 A CB -0.339 18.713 19.000 0.088 0.000 0.814 180 A HN 0.378 nan 8.150 nan 0.000 0.444 181 L N -0.574 120.696 121.223 0.079 0.000 2.179 181 L HA 0.113 4.450 4.340 -0.006 0.000 0.208 181 L C 2.141 179.084 176.870 0.123 0.000 1.096 181 L CA 1.168 56.064 54.840 0.093 0.000 0.779 181 L CB -0.285 41.791 42.059 0.028 0.000 0.922 181 L HN 0.393 nan 8.230 nan 0.000 0.443 182 I N -1.541 119.068 120.570 0.066 0.000 2.286 182 I HA -0.287 3.880 4.170 -0.006 0.000 0.248 182 I C 2.598 178.781 176.117 0.110 0.000 1.115 182 I CA 1.418 62.757 61.300 0.065 0.000 1.392 182 I CB -0.273 37.743 38.000 0.028 0.000 1.065 182 I HN 0.270 nan 8.210 nan 0.000 0.418 183 S N 0.418 116.188 115.700 0.116 0.000 2.383 183 S HA -0.204 4.263 4.470 -0.006 0.000 0.227 183 S C 2.039 176.717 174.600 0.130 0.000 1.026 183 S CA 1.088 59.360 58.200 0.120 0.000 0.981 183 S CB -0.380 62.886 63.200 0.110 0.000 0.818 183 S HN 0.472 nan 8.310 nan 0.000 0.472 184 F N 2.385 122.358 119.950 0.038 0.000 2.134 184 F HA 0.059 4.583 4.527 -0.005 0.000 0.299 184 F C 2.225 178.039 175.800 0.024 0.000 1.097 184 F CA 1.251 59.267 58.000 0.026 0.000 1.264 184 F CB -0.882 38.125 39.000 0.011 0.000 1.001 184 F HN 0.256 nan 8.300 nan 0.000 0.479 185 A N 0.691 123.529 122.820 0.031 0.000 1.877 185 A HA -0.080 4.236 4.320 -0.006 0.000 0.216 185 A C 2.426 179.947 177.584 -0.105 0.000 1.186 185 A CA 1.946 53.954 52.037 -0.048 0.000 0.620 185 A CB -1.628 17.430 19.000 0.097 0.000 0.822 185 A HN 0.534 nan 8.150 nan 0.000 0.443 186 A N -0.921 121.902 122.820 0.006 0.000 1.930 186 A HA -0.169 4.147 4.320 -0.006 0.000 0.217 186 A C 2.073 179.628 177.584 -0.048 0.000 1.175 186 A CA 1.535 53.604 52.037 0.054 0.000 0.627 186 A CB -0.478 18.662 19.000 0.233 0.000 0.815 186 A HN 0.659 nan 8.150 nan 0.000 0.443 187 Q N -0.765 118.970 119.800 -0.108 0.000 2.378 187 Q HA 0.095 4.432 4.340 -0.006 0.000 0.205 187 Q C 2.278 178.114 176.000 -0.273 0.000 0.954 187 Q CA 0.599 56.316 55.803 -0.144 0.000 0.901 187 Q CB -0.274 28.408 28.738 -0.094 0.000 0.981 187 Q HN 0.685 nan 8.270 nan 0.000 0.483 188 A N 1.293 123.855 122.820 -0.430 0.000 1.892 188 A HA -0.191 4.125 4.320 -0.006 0.000 0.218 188 A C 2.265 179.672 177.584 -0.296 0.000 1.188 188 A CA 1.842 53.587 52.037 -0.486 0.000 0.631 188 A CB -1.349 17.309 19.000 -0.569 0.000 0.822 188 A HN 0.481 nan 8.150 nan 0.000 0.447 189 G N -0.590 108.061 108.800 -0.248 0.000 2.476 189 G HA2 -0.079 3.878 3.960 -0.006 0.000 0.218 189 G HA3 -0.079 3.878 3.960 -0.006 0.000 0.218 189 G C 1.766 176.408 174.900 -0.429 0.000 1.164 189 G CA 1.763 46.722 45.100 -0.235 0.000 0.768 189 G HN 0.919 nan 8.290 nan 0.000 0.560 190 A N 0.464 122.970 122.820 -0.524 0.000 1.930 190 A HA 0.117 4.433 4.320 -0.006 0.000 0.217 190 A C 2.412 179.789 177.584 -0.346 0.000 1.175 190 A CA 1.174 52.804 52.037 -0.677 0.000 0.627 190 A CB -0.300 18.496 19.000 -0.340 0.000 0.815 190 A HN 0.396 nan 8.150 nan 0.000 0.443 191 I N -0.239 120.190 120.570 -0.235 0.000 2.179 191 I HA -0.269 3.898 4.170 -0.006 0.000 0.242 191 I C 2.245 178.290 176.117 -0.120 0.000 1.088 191 I CA 1.219 62.434 61.300 -0.140 0.000 1.357 191 I CB -0.306 37.621 38.000 -0.121 0.000 1.051 191 I HN 0.291 nan 8.210 nan 0.000 0.409 192 L N 0.301 121.436 121.223 -0.146 0.000 2.201 192 L HA -0.105 4.232 4.340 -0.006 0.000 0.212 192 L C 2.504 179.318 176.870 -0.093 0.000 1.105 192 L CA 0.947 55.726 54.840 -0.101 0.000 0.775 192 L CB -0.562 41.440 42.059 -0.097 0.000 0.913 192 L HN 0.221 nan 8.230 nan 0.000 0.440 193 A N -0.435 122.297 122.820 -0.148 0.000 2.218 193 A HA 0.299 4.616 4.320 -0.006 0.000 0.209 193 A C 1.715 179.265 177.584 -0.056 0.000 1.168 193 A CA 0.631 52.614 52.037 -0.089 0.000 0.804 193 A CB -0.316 18.633 19.000 -0.087 0.000 0.834 193 A HN 0.468 nan 8.150 nan 0.000 0.482 194 G N -1.448 107.308 108.800 -0.074 0.000 2.198 194 G HA2 0.073 4.030 3.960 -0.006 0.000 0.260 194 G HA3 0.073 4.030 3.960 -0.006 0.000 0.260 194 G C 0.376 175.264 174.900 -0.020 0.000 1.025 194 G CA 0.622 45.700 45.100 -0.036 0.000 0.769 194 G HN 1.505 nan 8.290 nan 0.000 0.507 195 A N -0.769 122.022 122.820 -0.049 0.000 2.261 195 A HA 0.704 5.021 4.320 -0.006 0.000 0.323 195 A C 0.294 177.897 177.584 0.030 0.000 1.107 195 A CA 0.252 52.303 52.037 0.023 0.000 0.883 195 A CB 0.667 19.733 19.000 0.110 0.000 1.251 195 A HN 0.625 nan 8.150 nan 0.000 0.502 196 D N -0.709 119.744 120.400 0.088 0.000 2.450 196 D HA 0.131 4.768 4.640 -0.006 0.000 0.247 196 D C 0.838 177.198 176.300 0.100 0.000 1.162 196 D CA 0.548 54.596 54.000 0.079 0.000 0.879 196 D CB 0.461 41.306 40.800 0.075 0.000 1.163 196 D HN 0.415 nan 8.370 nan 0.000 0.472 197 R N 2.479 123.017 120.500 0.063 0.000 2.312 197 R HA 0.199 4.536 4.340 -0.006 0.000 0.205 197 R C 2.097 178.449 176.300 0.087 0.000 0.904 197 R CA 0.315 56.452 56.100 0.061 0.000 1.052 197 R CB 0.432 30.747 30.300 0.026 0.000 1.014 197 R HN 0.560 nan 8.270 nan 0.000 0.503 198 G N 2.815 111.666 108.800 0.083 0.000 2.514 198 G HA2 -0.225 3.731 3.960 -0.006 0.000 0.217 198 G HA3 -0.225 3.731 3.960 -0.006 0.000 0.217 198 G C -0.895 174.068 174.900 0.106 0.000 1.198 198 G CA 0.725 45.873 45.100 0.079 0.000 0.780 198 G HN 0.213 nan 8.290 nan 0.000 0.565 199 P HA -0.039 nan 4.420 nan 0.000 0.215 199 P C 2.043 179.479 177.300 0.227 0.000 1.153 199 P CA 0.793 63.994 63.100 0.170 0.000 0.853 199 P CB -0.143 31.673 31.700 0.194 0.000 0.788 200 L N -1.646 119.711 121.223 0.223 0.000 2.156 200 L HA -0.111 4.226 4.340 -0.006 0.000 0.208 200 L C 2.289 179.291 176.870 0.221 0.000 1.095 200 L CA 1.456 56.422 54.840 0.210 0.000 0.770 200 L CB -1.393 40.736 42.059 0.118 0.000 0.914 200 L HN 0.022 nan 8.230 nan 0.000 0.439 201 T N -0.046 114.599 114.554 0.152 0.000 2.674 201 T HA -0.208 4.139 4.350 -0.006 0.000 0.265 201 T C 2.053 176.826 174.700 0.121 0.000 1.039 201 T CA 1.415 63.588 62.100 0.121 0.000 1.150 201 T CB -0.338 68.584 68.868 0.090 0.000 0.864 201 T HN 0.434 nan 8.240 nan 0.000 0.427 202 A N 0.767 123.662 122.820 0.125 0.000 1.902 202 A HA -0.119 4.197 4.320 -0.006 0.000 0.217 202 A C 2.125 179.782 177.584 0.122 0.000 1.181 202 A CA 1.804 53.904 52.037 0.105 0.000 0.623 202 A CB -1.136 17.923 19.000 0.098 0.000 0.818 202 A HN 0.641 nan 8.150 nan 0.000 0.443 203 Y N 0.625 120.962 120.300 0.061 0.000 2.165 203 Y HA -0.124 4.422 4.550 -0.006 0.000 0.286 203 Y C 2.508 178.443 175.900 0.058 0.000 1.155 203 Y CA 1.485 59.620 58.100 0.059 0.000 1.164 203 Y CB -0.431 38.074 38.460 0.075 0.000 0.978 203 Y HN 0.299 nan 8.280 nan 0.000 0.513 204 A N -0.479 122.351 122.820 0.017 0.000 1.872 204 A HA -0.096 4.221 4.320 -0.006 0.000 0.214 204 A C 2.197 179.748 177.584 -0.055 0.000 1.187 204 A CA 1.890 53.893 52.037 -0.057 0.000 0.614 204 A CB -1.340 17.718 19.000 0.096 0.000 0.826 204 A HN 0.499 nan 8.150 nan 0.000 0.442 205 T N 0.828 115.381 114.554 -0.002 0.000 2.624 205 T HA -0.215 4.132 4.350 -0.006 0.000 0.268 205 T C 2.188 176.864 174.700 -0.039 0.000 1.041 205 T CA 2.222 64.323 62.100 0.001 0.000 1.159 205 T CB -0.609 68.272 68.868 0.022 0.000 0.863 205 T HN 0.616 nan 8.240 nan 0.000 0.434 206 A N 0.884 123.662 122.820 -0.071 0.000 1.898 206 A HA 0.025 4.341 4.320 -0.006 0.000 0.216 206 A C 2.290 179.780 177.584 -0.157 0.000 1.181 206 A CA 1.445 53.421 52.037 -0.102 0.000 0.620 206 A CB -0.791 18.156 19.000 -0.089 0.000 0.819 206 A HN 0.417 nan 8.150 nan 0.000 0.442 207 L N 0.094 121.171 121.223 -0.244 0.000 2.017 207 L HA 0.004 4.340 4.340 -0.006 0.000 0.208 207 L C 2.392 179.236 176.870 -0.043 0.000 1.073 207 L CA 2.397 57.078 54.840 -0.264 0.000 0.745 207 L CB -1.069 40.704 42.059 -0.477 0.000 0.894 207 L HN 0.291 nan 8.230 nan 0.000 0.432 208 G N -0.249 108.566 108.800 0.025 0.000 2.459 208 G HA2 -0.307 3.649 3.960 -0.006 0.000 0.217 208 G HA3 -0.307 3.649 3.960 -0.006 0.000 0.217 208 G C 1.572 176.520 174.900 0.079 0.000 1.183 208 G CA 1.046 46.216 45.100 0.116 0.000 0.776 208 G HN 0.399 nan 8.290 nan 0.000 0.552 209 L N 1.501 122.714 121.223 -0.016 0.000 2.046 209 L HA 0.106 4.443 4.340 -0.006 0.000 0.208 209 L C 3.119 179.879 176.870 -0.184 0.000 1.077 209 L CA 2.125 56.903 54.840 -0.103 0.000 0.747 209 L CB -0.898 41.086 42.059 -0.125 0.000 0.896 209 L HN 0.265 nan 8.230 nan 0.000 0.432 210 A N -1.185 121.535 122.820 -0.166 0.000 1.940 210 A HA -0.252 4.065 4.320 -0.006 0.000 0.219 210 A C 2.176 179.647 177.584 -0.189 0.000 1.176 210 A CA 1.901 53.807 52.037 -0.218 0.000 0.631 210 A CB -1.066 17.784 19.000 -0.250 0.000 0.814 210 A HN 0.435 nan 8.150 nan 0.000 0.446 211 F N -0.216 119.643 119.950 -0.152 0.000 2.069 211 F HA -0.224 4.300 4.527 -0.005 0.000 0.298 211 F C 2.660 178.399 175.800 -0.101 0.000 1.113 211 F CA 2.176 60.105 58.000 -0.117 0.000 1.214 211 F CB -0.681 38.268 39.000 -0.084 0.000 0.978 211 F HN 0.292 nan 8.300 nan 0.000 0.474 212 Q N 0.643 120.524 119.800 0.136 0.000 2.096 212 Q HA -0.171 4.165 4.340 -0.006 0.000 0.204 212 Q C 2.088 178.100 176.000 0.019 0.000 0.982 212 Q CA 1.890 57.743 55.803 0.085 0.000 0.850 212 Q CB -0.598 28.208 28.738 0.114 0.000 0.901 212 Q HN 0.538 nan 8.270 nan 0.000 0.422 213 I N -0.106 120.342 120.570 -0.203 0.000 2.179 213 I HA -0.262 3.905 4.170 -0.006 0.000 0.242 213 I C 2.189 178.258 176.117 -0.079 0.000 1.088 213 I CA 1.008 62.161 61.300 -0.245 0.000 1.357 213 I CB -0.601 37.126 38.000 -0.455 0.000 1.051 213 I HN 0.262 nan 8.210 nan 0.000 0.409 214 A N 0.444 123.209 122.820 -0.093 0.000 1.933 214 A HA -0.250 4.067 4.320 -0.006 0.000 0.218 214 A C 1.910 179.483 177.584 -0.020 0.000 1.175 214 A CA 2.097 54.087 52.037 -0.078 0.000 0.628 214 A CB -0.593 18.322 19.000 -0.141 0.000 0.814 214 A HN 0.330 nan 8.150 nan 0.000 0.444 215 D N 0.293 120.712 120.400 0.032 0.000 2.104 215 D HA -0.126 4.510 4.640 -0.006 0.000 0.194 215 D C 1.436 177.763 176.300 0.045 0.000 0.994 215 D CA 1.491 55.522 54.000 0.051 0.000 0.830 215 D CB -0.325 40.523 40.800 0.080 0.000 0.959 215 D HN 0.391 nan 8.370 nan 0.000 0.452 216 D N 0.018 120.461 120.400 0.072 0.000 2.123 216 D HA -0.117 4.519 4.640 -0.006 0.000 0.196 216 D C 2.259 178.584 176.300 0.041 0.000 0.992 216 D CA 0.504 54.550 54.000 0.077 0.000 0.833 216 D CB -0.362 40.530 40.800 0.152 0.000 0.954 216 D HN 0.301 nan 8.370 nan 0.000 0.455 217 I N 0.462 121.048 120.570 0.028 0.000 2.264 217 I HA -0.250 3.917 4.170 -0.006 0.000 0.248 217 I C 2.352 178.467 176.117 -0.004 0.000 1.111 217 I CA 0.748 62.051 61.300 0.006 0.000 1.382 217 I CB -0.207 37.784 38.000 -0.014 0.000 1.060 217 I HN -0.026 nan 8.210 nan 0.000 0.418 218 L N 0.164 121.384 121.223 -0.005 0.000 2.093 218 L HA -0.197 4.140 4.340 -0.006 0.000 0.208 218 L C 2.044 178.912 176.870 -0.004 0.000 1.085 218 L CA 1.079 55.913 54.840 -0.009 0.000 0.755 218 L CB -0.624 41.429 42.059 -0.010 0.000 0.904 218 L HN 0.252 nan 8.230 nan 0.000 0.435 219 D N -0.480 119.921 120.400 0.002 0.000 2.178 219 D HA -0.125 4.512 4.640 -0.006 0.000 0.202 219 D C 2.311 178.604 176.300 -0.011 0.000 0.974 219 D CA 1.014 55.012 54.000 -0.004 0.000 0.841 219 D CB -0.071 40.728 40.800 -0.002 0.000 0.953 219 D HN 0.142 nan 8.370 nan 0.000 0.478 220 V N 0.884 120.793 119.914 -0.007 0.000 2.488 220 V HA -0.090 4.027 4.120 -0.006 0.000 0.246 220 V C 1.259 177.347 176.094 -0.010 0.000 1.046 220 V CA 1.143 63.437 62.300 -0.011 0.000 1.053 220 V CB -0.145 31.675 31.823 -0.005 0.000 0.679 220 V HN 0.140 nan 8.190 nan 0.000 0.458 235 A N 1.197 124.065 122.820 0.079 0.000 1.877 235 A HA -0.142 4.174 4.320 -0.006 0.000 0.216 235 A C 1.820 179.441 177.584 0.061 0.000 1.186 235 A CA 2.086 54.156 52.037 0.055 0.000 0.620 235 A CB -0.535 18.478 19.000 0.021 0.000 0.822 235 A HN 0.342 nan 8.150 nan 0.000 0.443 236 E N -0.223 120.005 120.200 0.046 0.000 2.107 236 E HA -0.010 4.336 4.350 -0.006 0.000 0.191 236 E C 2.227 178.840 176.600 0.022 0.000 0.982 236 E CA 0.848 57.264 56.400 0.026 0.000 0.809 236 E CB -0.275 29.435 29.700 0.017 0.000 0.756 236 E HN 0.599 nan 8.360 nan 0.000 0.459 237 A N 0.830 123.671 122.820 0.034 0.000 1.969 237 A HA -0.152 4.165 4.320 -0.006 0.000 0.218 237 A C 1.112 178.609 177.584 -0.146 0.000 1.169 237 A CA 1.338 53.350 52.037 -0.042 0.000 0.635 237 A CB -0.453 18.523 19.000 -0.041 0.000 0.810 237 A HN 0.223 nan 8.150 nan 0.000 0.445 238 H N -1.034 118.030 119.070 -0.010 0.000 2.507 238 H HA 0.301 4.853 4.556 -0.006 0.000 0.294 238 H C 0.362 175.677 175.328 -0.021 0.000 1.064 238 H CA -0.129 55.911 56.048 -0.013 0.000 1.138 238 H CB 0.118 29.873 29.762 -0.012 0.000 1.515 238 H HN 0.342 nan 8.280 nan 0.000 0.547 239 K N 0.858 121.285 120.400 0.044 0.000 2.168 239 K HA 0.490 4.807 4.320 -0.006 0.000 0.258 239 K C 0.028 176.612 176.600 -0.027 0.000 1.010 239 K CA -0.520 55.770 56.287 0.005 0.000 0.929 239 K CB 0.673 33.166 32.500 -0.013 0.000 0.998 239 K HN 0.234 nan 8.250 nan 0.000 0.479 240 A N 2.162 124.951 122.820 -0.052 0.000 2.451 240 A HA 0.148 4.465 4.320 -0.006 0.000 0.266 240 A C 0.185 177.682 177.584 -0.146 0.000 1.119 240 A CA -0.036 51.949 52.037 -0.088 0.000 0.786 240 A CB -0.317 18.623 19.000 -0.100 0.000 1.061 240 A HN 0.767 nan 8.150 nan 0.000 0.503 241 T N -0.777 113.700 114.554 -0.129 0.000 2.937 241 T HA 0.587 4.933 4.350 -0.006 0.000 0.283 241 T C 0.559 175.149 174.700 -0.185 0.000 1.012 241 T CA -0.389 61.625 62.100 -0.143 0.000 0.997 241 T CB 0.429 69.285 68.868 -0.021 0.000 1.136 241 T HN 0.268 nan 8.240 nan 0.000 0.551 242 F N -0.074 119.872 119.950 -0.007 0.000 2.293 242 F HA 0.067 4.590 4.527 -0.006 0.000 0.300 242 F C 2.508 178.302 175.800 -0.010 0.000 1.086 242 F CA 0.499 58.495 58.000 -0.007 0.000 1.375 242 F CB -0.578 38.418 39.000 -0.007 0.000 1.045 242 F HN 0.315 nan 8.300 nan 0.000 0.516 243 V N -0.436 119.562 119.914 0.140 0.000 2.379 243 V HA -0.238 3.878 4.120 -0.006 0.000 0.245 243 V C 2.479 178.594 176.094 0.035 0.000 1.044 243 V CA 1.898 64.241 62.300 0.073 0.000 1.036 243 V CB -0.966 30.885 31.823 0.047 0.000 0.664 243 V HN 0.482 nan 8.190 nan 0.000 0.453 244 S N -0.006 115.700 115.700 0.010 0.000 2.382 244 S HA -0.153 4.314 4.470 -0.006 0.000 0.228 244 S C 1.903 176.498 174.600 -0.008 0.000 1.027 244 S CA 1.359 59.556 58.200 -0.006 0.000 0.991 244 S CB -0.399 62.788 63.200 -0.022 0.000 0.823 244 S HN 0.327 nan 8.310 nan 0.000 0.469 245 L N -0.100 121.113 121.223 -0.016 0.000 2.162 245 L HA 0.381 4.718 4.340 -0.006 0.000 0.205 245 L C 1.947 178.831 176.870 0.023 0.000 1.086 245 L CA 1.111 55.942 54.840 -0.015 0.000 0.778 245 L CB -0.729 41.293 42.059 -0.062 0.000 0.928 245 L HN 0.320 nan 8.230 nan 0.000 0.446 246 L N -1.565 119.691 121.223 0.055 0.000 2.609 246 L HA 0.469 4.805 4.340 -0.006 0.000 0.230 246 L C 0.839 177.734 176.870 0.041 0.000 1.087 246 L CA 0.524 55.402 54.840 0.063 0.000 0.874 246 L CB -0.500 41.622 42.059 0.106 0.000 1.114 246 L HN 0.266 nan 8.230 nan 0.000 0.488 247 G N -0.820 108.001 108.800 0.035 0.000 2.712 247 G HA2 -0.217 3.739 3.960 -0.006 0.000 0.686 247 G HA3 -0.217 3.739 3.960 -0.006 0.000 0.686 247 G C 0.680 175.595 174.900 0.025 0.000 1.321 247 G CA -0.108 45.006 45.100 0.023 0.000 0.813 247 G HN 0.052 nan 8.290 nan 0.000 0.599 248 L N 0.913 122.145 121.223 0.015 0.000 1.989 248 L HA -0.074 4.263 4.340 -0.006 0.000 0.211 248 L C 3.228 180.101 176.870 0.005 0.000 1.071 248 L CA 3.072 57.918 54.840 0.010 0.000 0.749 248 L CB -0.846 41.215 42.059 0.003 0.000 0.890 248 L HN 1.115 nan 8.230 nan 0.000 0.431 249 A N -0.510 122.311 122.820 0.002 0.000 1.930 249 A HA -0.107 4.210 4.320 -0.006 0.000 0.217 249 A C 2.258 179.840 177.584 -0.002 0.000 1.175 249 A CA 1.457 53.492 52.037 -0.003 0.000 0.627 249 A CB -1.101 17.897 19.000 -0.003 0.000 0.815 249 A HN 0.539 nan 8.150 nan 0.000 0.443 250 G N -0.458 108.346 108.800 0.007 0.000 2.418 250 G HA2 0.023 3.979 3.960 -0.006 0.000 0.217 250 G HA3 0.023 3.979 3.960 -0.006 0.000 0.217 250 G C 1.716 176.624 174.900 0.013 0.000 1.158 250 G CA 1.389 46.496 45.100 0.013 0.000 0.771 250 G HN 0.741 nan 8.290 nan 0.000 0.545 251 A N 0.914 123.747 122.820 0.021 0.000 1.855 251 A HA 0.046 4.362 4.320 -0.006 0.000 0.215 251 A C 2.292 179.859 177.584 -0.030 0.000 1.191 251 A CA 1.927 53.973 52.037 0.015 0.000 0.613 251 A CB -0.385 18.643 19.000 0.046 0.000 0.829 251 A HN 0.346 nan 8.150 nan 0.000 0.442 252 K N -0.197 120.187 120.400 -0.027 0.000 2.063 252 K HA -0.156 4.160 4.320 -0.006 0.000 0.208 252 K C 2.475 179.045 176.600 -0.050 0.000 1.048 252 K CA 1.640 57.901 56.287 -0.043 0.000 0.928 252 K CB -0.239 32.241 32.500 -0.034 0.000 0.713 252 K HN 0.502 nan 8.250 nan 0.000 0.442 253 S N 0.689 116.367 115.700 -0.036 0.000 2.383 253 S HA -0.141 4.325 4.470 -0.006 0.000 0.227 253 S C 2.080 176.652 174.600 -0.047 0.000 1.026 253 S CA 1.087 59.265 58.200 -0.037 0.000 0.981 253 S CB -0.080 63.107 63.200 -0.023 0.000 0.818 253 S HN 0.118 nan 8.310 nan 0.000 0.472 254 R N 1.563 122.034 120.500 -0.049 0.000 2.081 254 R HA 0.172 4.509 4.340 -0.006 0.000 0.235 254 R C 2.333 178.567 176.300 -0.109 0.000 1.131 254 R CA 1.726 57.784 56.100 -0.069 0.000 0.960 254 R CB -1.350 28.911 30.300 -0.066 0.000 0.856 254 R HN 0.470 nan 8.270 nan 0.000 0.436 255 A N 0.209 122.956 122.820 -0.123 0.000 1.865 255 A HA -0.096 4.220 4.320 -0.006 0.000 0.217 255 A C 2.386 179.890 177.584 -0.133 0.000 1.191 255 A CA 2.086 54.033 52.037 -0.150 0.000 0.623 255 A CB -1.292 17.620 19.000 -0.146 0.000 0.826 255 A HN 0.451 nan 8.150 nan 0.000 0.444 256 A N -0.235 122.522 122.820 -0.104 0.000 1.883 256 A HA -0.255 4.062 4.320 -0.006 0.000 0.217 256 A C 1.790 179.328 177.584 -0.077 0.000 1.186 256 A CA 2.312 54.295 52.037 -0.089 0.000 0.624 256 A CB -0.941 18.017 19.000 -0.068 0.000 0.822 256 A HN 0.521 nan 8.150 nan 0.000 0.444 257 D N -0.345 120.014 120.400 -0.068 0.000 2.116 257 D HA -0.141 4.495 4.640 -0.006 0.000 0.193 257 D C 1.884 178.147 176.300 -0.062 0.000 0.998 257 D CA 1.369 55.336 54.000 -0.055 0.000 0.836 257 D CB -0.191 40.581 40.800 -0.047 0.000 0.951 257 D HN 0.438 nan 8.370 nan 0.000 0.449 258 L N -0.353 120.819 121.223 -0.086 0.000 2.046 258 L HA -0.146 4.190 4.340 -0.006 0.000 0.208 258 L C 2.426 179.233 176.870 -0.106 0.000 1.077 258 L CA 0.498 55.279 54.840 -0.098 0.000 0.747 258 L CB -0.334 41.647 42.059 -0.131 0.000 0.896 258 L HN 0.020 nan 8.230 nan 0.000 0.432 259 V N 0.140 119.981 119.914 -0.122 0.000 2.287 259 V HA -0.337 3.779 4.120 -0.006 0.000 0.248 259 V C 2.753 178.810 176.094 -0.061 0.000 1.053 259 V CA 1.955 64.184 62.300 -0.118 0.000 1.027 259 V CB -0.910 30.831 31.823 -0.137 0.000 0.646 259 V HN 0.506 nan 8.190 nan 0.000 0.447 260 A N -0.586 122.205 122.820 -0.050 0.000 1.933 260 A HA -0.285 4.032 4.320 -0.006 0.000 0.218 260 A C 2.279 179.860 177.584 -0.005 0.000 1.175 260 A CA 2.034 54.057 52.037 -0.023 0.000 0.628 260 A CB -0.507 18.477 19.000 -0.026 0.000 0.814 260 A HN 0.668 nan 8.150 nan 0.000 0.444 261 E N -0.205 119.986 120.200 -0.015 0.000 2.106 261 E HA -0.065 4.282 4.350 -0.006 0.000 0.192 261 E C 2.067 178.685 176.600 0.031 0.000 0.984 261 E CA 0.912 57.313 56.400 0.001 0.000 0.806 261 E CB -0.232 29.459 29.700 -0.014 0.000 0.750 261 E HN 0.543 nan 8.360 nan 0.000 0.458 262 A N 1.186 124.015 122.820 0.016 0.000 1.873 262 A HA -0.195 4.121 4.320 -0.006 0.000 0.215 262 A C 1.931 179.673 177.584 0.262 0.000 1.186 262 A CA 1.516 53.599 52.037 0.077 0.000 0.616 262 A CB -0.510 18.407 19.000 -0.139 0.000 0.823 262 A HN 0.310 nan 8.150 nan 0.000 0.442 263 E N -0.142 120.158 120.200 0.166 0.000 2.070 263 E HA -0.195 4.152 4.350 -0.006 0.000 0.197 263 E C 2.254 178.920 176.600 0.109 0.000 1.004 263 E CA 1.170 57.655 56.400 0.142 0.000 0.805 263 E CB -0.320 29.422 29.700 0.070 0.000 0.744 263 E HN 0.615 nan 8.360 nan 0.000 0.451 264 A N 1.277 124.144 122.820 0.078 0.000 1.969 264 A HA -0.044 4.273 4.320 -0.006 0.000 0.218 264 A C 2.352 179.975 177.584 0.066 0.000 1.169 264 A CA 1.404 53.474 52.037 0.054 0.000 0.635 264 A CB -0.474 18.545 19.000 0.032 0.000 0.810 264 A HN 0.288 nan 8.150 nan 0.000 0.445 265 A N -0.392 122.492 122.820 0.107 0.000 2.019 265 A HA 0.047 4.363 4.320 -0.006 0.000 0.219 265 A C 1.767 179.430 177.584 0.131 0.000 1.164 265 A CA 1.167 53.277 52.037 0.123 0.000 0.644 265 A CB -0.438 18.671 19.000 0.181 0.000 0.805 265 A HN 0.466 nan 8.150 nan 0.000 0.449 266 L N -0.787 120.525 121.223 0.148 0.000 2.629 266 L HA 0.113 4.450 4.340 -0.006 0.000 0.230 266 L C 2.456 179.399 176.870 0.121 0.000 1.151 266 L CA 0.291 55.252 54.840 0.200 0.000 0.924 266 L CB -0.335 41.794 42.059 0.116 0.000 1.137 266 L HN 0.416 nan 8.230 nan 0.000 0.457 267 A N 1.143 123.977 122.820 0.022 0.000 1.978 267 A HA -0.098 4.219 4.320 -0.006 0.000 0.220 267 A C -0.059 177.456 177.584 -0.113 0.000 1.170 267 A CA 1.257 53.278 52.037 -0.027 0.000 0.636 267 A CB -1.380 17.605 19.000 -0.025 0.000 0.810 267 A HN 0.305 nan 8.150 nan 0.000 0.448 268 P HA -0.101 nan 4.420 nan 0.000 0.228 268 P C 0.278 177.322 177.300 -0.427 0.000 1.151 268 P CA 0.890 63.747 63.100 -0.404 0.000 0.770 268 P CB -0.127 31.204 31.700 -0.616 0.000 0.786 269 Y N -1.403 118.853 120.300 -0.074 0.000 2.500 269 Y HA 0.301 4.848 4.550 -0.006 0.000 0.270 269 Y C 1.946 177.799 175.900 -0.079 0.000 1.134 269 Y CA 0.492 58.531 58.100 -0.101 0.000 1.293 269 Y CB -0.668 37.712 38.460 -0.133 0.000 1.063 269 Y HN -0.039 nan 8.280 nan 0.000 0.534 270 G N 1.502 110.332 108.800 0.050 0.000 2.569 270 G HA2 -0.392 3.564 3.960 -0.006 0.000 0.259 270 G HA3 -0.392 3.564 3.960 -0.006 0.000 0.259 270 G C 1.100 176.019 174.900 0.032 0.000 1.263 270 G CA 0.365 45.480 45.100 0.024 0.000 0.928 270 G HN 0.493 nan 8.290 nan 0.000 0.572 271 E N 0.408 120.617 120.200 0.015 0.000 2.333 271 E HA 0.101 4.448 4.350 -0.006 0.000 0.198 271 E C 2.496 179.097 176.600 0.003 0.000 1.007 271 E CA 1.805 58.211 56.400 0.010 0.000 0.845 271 E CB -0.303 29.401 29.700 0.005 0.000 0.766 271 E HN 1.236 nan 8.360 nan 0.000 0.507 272 A N 1.897 124.717 122.820 0.000 0.000 1.972 272 A HA 0.008 4.325 4.320 -0.006 0.000 0.219 272 A C 2.419 179.965 177.584 -0.063 0.000 1.169 272 A CA 1.444 53.462 52.037 -0.031 0.000 0.635 272 A CB -0.584 18.394 19.000 -0.037 0.000 0.810 272 A HN 0.422 nan 8.150 nan 0.000 0.446 273 A N -0.441 122.354 122.820 -0.041 0.000 2.255 273 A HA 0.180 4.497 4.320 -0.006 0.000 0.206 273 A C 2.045 179.606 177.584 -0.039 0.000 1.193 273 A CA 1.265 53.252 52.037 -0.084 0.000 0.794 273 A CB -0.812 18.169 19.000 -0.030 0.000 0.794 273 A HN 0.559 nan 8.150 nan 0.000 0.481 274 S N 0.656 116.352 115.700 -0.007 0.000 2.359 274 S HA -0.237 4.230 4.470 -0.006 0.000 0.223 274 S C 2.295 176.940 174.600 0.075 0.000 1.039 274 S CA 2.859 61.077 58.200 0.030 0.000 1.042 274 S CB -0.645 62.576 63.200 0.034 0.000 0.915 274 S HN 0.865 nan 8.310 nan 0.000 0.439 275 T N -0.005 114.612 114.554 0.103 0.000 2.951 275 T HA 0.112 4.458 4.350 -0.006 0.000 0.268 275 T C 1.915 176.826 174.700 0.352 0.000 1.073 275 T CA 1.093 63.361 62.100 0.280 0.000 1.134 275 T CB -0.543 68.487 68.868 0.270 0.000 0.884 275 T HN 0.399 nan 8.240 nan 0.000 0.479 276 L N -0.030 121.275 121.223 0.137 0.000 2.093 276 L HA 0.081 4.418 4.340 -0.006 0.000 0.208 276 L C 3.285 180.247 176.870 0.153 0.000 1.085 276 L CA 1.159 56.059 54.840 0.099 0.000 0.755 276 L CB -0.357 41.535 42.059 -0.277 0.000 0.904 276 L HN 0.198 nan 8.230 nan 0.000 0.435 277 R N -0.366 120.183 120.500 0.082 0.000 2.115 277 R HA -0.058 4.279 4.340 -0.006 0.000 0.226 277 R C 2.308 178.625 176.300 0.030 0.000 1.100 277 R CA 1.109 57.266 56.100 0.094 0.000 0.980 277 R CB -0.240 30.090 30.300 0.050 0.000 0.875 277 R HN 0.308 nan 8.270 nan 0.000 0.445 278 A N 0.101 122.915 122.820 -0.011 0.000 2.016 278 A HA -0.136 4.180 4.320 -0.006 0.000 0.217 278 A C 2.250 179.503 177.584 -0.552 0.000 1.162 278 A CA 0.878 52.782 52.037 -0.221 0.000 0.662 278 A CB -0.680 18.233 19.000 -0.145 0.000 0.812 278 A HN 0.478 nan 8.150 nan 0.000 0.450 279 C N -0.679 118.468 119.300 -0.255 0.000 2.429 279 C HA 0.085 4.541 4.460 -0.006 0.000 0.277 279 C C 3.158 178.095 174.990 -0.089 0.000 1.262 279 C CA 1.146 60.067 59.018 -0.161 0.000 1.733 279 C CB -1.239 26.725 27.740 0.374 0.000 2.010 279 C HN 0.670 nan 8.230 nan 0.000 0.483 280 A N 0.164 122.976 122.820 -0.014 0.000 1.877 280 A HA -0.177 4.140 4.320 -0.006 0.000 0.216 280 A C 2.321 179.784 177.584 -0.201 0.000 1.186 280 A CA 1.615 53.582 52.037 -0.117 0.000 0.620 280 A CB -0.685 18.308 19.000 -0.012 0.000 0.822 280 A HN 0.708 nan 8.150 nan 0.000 0.443 281 R N -2.224 118.174 120.500 -0.170 0.000 2.096 281 R HA -0.151 4.185 4.340 -0.006 0.000 0.235 281 R C 2.108 178.287 176.300 -0.202 0.000 1.127 281 R CA 1.608 57.603 56.100 -0.174 0.000 0.968 281 R CB -0.468 29.747 30.300 -0.141 0.000 0.861 281 R HN 0.769 nan 8.270 nan 0.000 0.440 282 Y N 1.072 121.129 120.300 -0.406 0.000 2.165 282 Y HA -0.273 4.274 4.550 -0.006 0.000 0.286 282 Y C 2.174 177.912 175.900 -0.269 0.000 1.155 282 Y CA 1.603 59.484 58.100 -0.366 0.000 1.164 282 Y CB -0.162 37.980 38.460 -0.530 0.000 0.978 282 Y HN -0.039 nan 8.280 nan 0.000 0.513 283 V N 1.005 120.589 119.914 -0.549 0.000 2.469 283 V HA -0.259 3.858 4.120 -0.006 0.000 0.251 283 V C 1.740 177.527 176.094 -0.512 0.000 1.064 283 V CA 2.165 64.013 62.300 -0.753 0.000 1.066 283 V CB -1.091 29.961 31.823 -1.286 0.000 0.667 283 V HN 0.583 nan 8.190 nan 0.000 0.461 284 I N -2.411 117.931 120.570 -0.380 0.000 3.956 284 I HA 0.472 4.638 4.170 -0.006 0.000 0.333 284 I C 0.810 176.802 176.117 -0.208 0.000 1.302 284 I CA -0.076 61.068 61.300 -0.259 0.000 1.122 284 I CB -0.118 37.758 38.000 -0.207 0.000 1.013 284 I HN 0.340 nan 8.210 nan 0.000 0.405 285 E N 0.000 120.058 120.200 -0.237 0.000 2.725 285 E HA 0.000 4.347 4.350 -0.006 0.000 0.291 285 E CA 0.000 56.309 56.400 -0.152 0.000 0.976 285 E CB 0.000 29.641 29.700 -0.098 0.000 0.812 285 E HN 0.000 nan 8.360 nan 0.000 0.440