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 3e5b_1_A DATA FIRST_RESID 3 DATA SEQUENCE DFYSLIPSAP KGRFDGIERA HTAEDVKRLR GSVEIKYSLA EMGANRLWKL DATA SEQUENCE IHEEDFVNAL GALSGNQAMQ MVRAGLKAIY LSGWQVAADA NTASAMYPDQ DATA SEQUENCE SLYPANAGPE LAKRINRTLQ RADQIETAEG KGLSVDTWFA PIVADAEAGF DATA SEQUENCE GGPLDAFEIM KAYIEAGAAG VHFEDQLASX XXXXXXXGKV LIPTAAHIRN DATA SEQUENCE LNAARLAADV MGTPTLIVAR TDAEAAKLLT SDIDERDQPF VDYEAGRTAE DATA SEQUENCE GFYQVKNGIE PCIARAIAYA PYCDLIWMET SKPDLAQARR FAEAVHKAHP DATA SEQUENCE GKLLAYNCSP SFNWKKNLDD ATIAKFQREL GAMGYKFQFI TLAGFHQLNY DATA SEQUENCE GMFELARGYK DRQMAAYSEL QQAEFAAEAD GYTATKHQRE VGTGYFDAVS DATA SEQUENCE LAITG 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.239 176.300 -0.101 0.000 2.045 3 D CA 0.000 54.000 54.000 0.000 0.000 0.868 3 D CB 0.000 40.725 40.800 -0.125 0.000 0.688 4 F N 0.637 120.611 119.950 0.040 0.000 2.293 4 F HA 0.116 4.641 4.527 -0.002 0.000 0.297 4 F C 1.924 177.696 175.800 -0.047 0.000 1.089 4 F CA 0.789 58.728 58.000 -0.102 0.000 1.377 4 F CB -0.380 38.404 39.000 -0.360 0.000 1.051 4 F HN 0.040 nan 8.300 nan 0.000 0.511 5 Y N -1.147 119.299 120.300 0.243 0.000 2.403 5 Y HA -0.240 4.310 4.550 -0.001 0.000 0.291 5 Y C 2.711 178.686 175.900 0.124 0.000 1.143 5 Y CA 1.373 59.600 58.100 0.211 0.000 1.257 5 Y CB -0.787 37.771 38.460 0.163 0.000 0.984 5 Y HN 0.026 nan 8.280 nan 0.000 0.550 6 S N -0.074 115.756 115.700 0.216 0.000 2.387 6 S HA -0.098 4.371 4.470 -0.001 0.000 0.226 6 S C 1.785 176.435 174.600 0.084 0.000 1.026 6 S CA 0.929 59.197 58.200 0.115 0.000 0.972 6 S CB -0.349 62.886 63.200 0.058 0.000 0.814 6 S HN 0.456 nan 8.310 nan 0.000 0.477 7 L N 0.544 121.813 121.223 0.077 0.000 2.313 7 L HA 0.291 4.630 4.340 -0.001 0.000 0.214 7 L C 0.104 177.033 176.870 0.100 0.000 1.119 7 L CA 0.576 55.460 54.840 0.072 0.000 0.809 7 L CB -0.141 41.959 42.059 0.068 0.000 0.933 7 L HN 0.245 nan 8.230 nan 0.000 0.449 8 I N -0.112 120.533 120.570 0.126 0.000 2.621 8 I HA 0.178 4.348 4.170 -0.001 0.000 0.276 8 I C -1.649 174.545 176.117 0.128 0.000 1.118 8 I CA -1.494 59.885 61.300 0.132 0.000 1.159 8 I CB 1.085 39.189 38.000 0.174 0.000 1.357 8 I HN -0.182 nan 8.210 nan 0.000 0.513 9 P HA -0.220 nan 4.420 nan 0.000 0.216 9 P C 1.575 178.924 177.300 0.082 0.000 1.154 9 P CA 1.498 64.650 63.100 0.087 0.000 0.865 9 P CB 0.142 31.878 31.700 0.060 0.000 0.789 10 S N -1.636 114.103 115.700 0.066 0.000 2.527 10 S HA 0.216 4.685 4.470 -0.001 0.000 0.222 10 S C 1.118 175.733 174.600 0.025 0.000 0.985 10 S CA 0.036 58.263 58.200 0.044 0.000 0.921 10 S CB -0.990 62.231 63.200 0.035 0.000 0.772 10 S HN 0.159 nan 8.310 nan 0.000 0.529 11 A N 4.251 127.089 122.820 0.030 0.000 2.548 11 A HA 0.441 4.761 4.320 -0.001 0.000 0.247 11 A C -1.627 175.958 177.584 0.002 0.000 1.067 11 A CA -1.017 50.983 52.037 -0.062 0.000 0.757 11 A CB -0.356 18.608 19.000 -0.060 0.000 0.996 11 A HN 0.444 nan 8.150 nan 0.000 0.504 12 P HA 0.174 nan 4.420 nan 0.000 0.274 12 P C -0.741 176.586 177.300 0.045 0.000 1.246 12 P CA -0.469 62.624 63.100 -0.012 0.000 0.795 12 P CB 0.472 32.167 31.700 -0.009 0.000 1.006 13 K N 0.436 120.855 120.400 0.031 0.000 2.472 13 K HA 0.239 4.558 4.320 -0.001 0.000 0.280 13 K C 1.201 177.824 176.600 0.039 0.000 1.028 13 K CA 0.921 57.192 56.287 -0.027 0.000 1.045 13 K CB -0.792 31.679 32.500 -0.049 0.000 0.902 13 K HN 0.844 nan 8.250 nan 0.000 0.478 14 G N 2.271 111.109 108.800 0.063 0.000 2.198 14 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.260 14 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.260 14 G C 0.862 175.839 174.900 0.128 0.000 1.025 14 G CA 0.724 45.918 45.100 0.156 0.000 0.769 14 G HN 0.666 nan 8.290 nan 0.000 0.507 15 R N -0.269 120.178 120.500 -0.088 0.000 2.120 15 R HA 0.126 4.465 4.340 -0.001 0.000 0.234 15 R C 1.499 177.278 176.300 -0.867 0.000 1.123 15 R CA 1.745 57.313 56.100 -0.886 0.000 0.975 15 R CB -0.406 29.102 30.300 -1.320 0.000 0.866 15 R HN 0.460 nan 8.270 nan 0.000 0.446 16 F N 0.716 120.611 119.950 -0.092 0.000 2.647 16 F HA 0.311 4.838 4.527 -0.000 0.000 0.300 16 F C -0.236 175.596 175.800 0.053 0.000 1.106 16 F CA -1.221 56.714 58.000 -0.108 0.000 1.313 16 F CB -0.154 38.663 39.000 -0.305 0.000 1.007 16 F HN -0.180 nan 8.300 nan 0.000 0.536 17 D N 0.881 121.426 120.400 0.243 0.000 2.581 17 D HA 0.240 4.879 4.640 -0.001 0.000 0.238 17 D C 1.490 177.893 176.300 0.172 0.000 1.145 17 D CA 1.530 55.652 54.000 0.203 0.000 0.866 17 D CB 0.547 41.459 40.800 0.186 0.000 1.151 17 D HN 0.512 nan 8.370 nan 0.000 0.500 18 G N 2.388 111.266 108.800 0.130 0.000 2.162 18 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.260 18 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.260 18 G C 0.300 175.226 174.900 0.042 0.000 0.976 18 G CA -0.269 44.887 45.100 0.093 0.000 0.655 18 G HN 0.474 nan 8.290 nan 0.000 0.533 19 I N 1.405 122.005 120.570 0.051 0.000 2.325 19 I HA 0.413 4.583 4.170 -0.001 0.000 0.291 19 I C 0.555 176.603 176.117 -0.116 0.000 1.019 19 I CA -0.855 60.431 61.300 -0.024 0.000 1.302 19 I CB 0.987 39.027 38.000 0.066 0.000 1.401 19 I HN 0.188 nan 8.210 nan 0.000 0.485 20 E N 6.084 126.161 120.200 -0.204 0.000 2.222 20 E HA 0.601 4.951 4.350 -0.001 0.000 0.272 20 E C -0.598 175.917 176.600 -0.142 0.000 0.982 20 E CA -0.805 55.484 56.400 -0.185 0.000 0.842 20 E CB 1.911 31.470 29.700 -0.235 0.000 1.144 20 E HN 0.404 nan 8.360 nan 0.000 0.397 21 R N 0.580 120.982 120.500 -0.162 0.000 2.686 21 R HA 0.391 4.731 4.340 -0.001 0.000 0.283 21 R C 0.108 176.335 176.300 -0.122 0.000 0.978 21 R CA -0.387 55.567 56.100 -0.242 0.000 0.897 21 R CB 1.595 31.436 30.300 -0.765 0.000 1.192 21 R HN 0.608 nan 8.270 nan 0.000 0.457 22 A N 2.092 124.892 122.820 -0.033 0.000 2.014 22 A HA -0.071 4.248 4.320 -0.001 0.000 0.218 22 A C 0.703 178.302 177.584 0.026 0.000 1.163 22 A CA 0.994 53.042 52.037 0.019 0.000 0.652 22 A CB -0.549 18.464 19.000 0.022 0.000 0.808 22 A HN 0.758 nan 8.150 nan 0.000 0.449 23 H N -0.720 118.370 119.070 0.034 0.000 2.559 23 H HA 0.564 5.119 4.556 -0.001 0.000 0.343 23 H C -0.141 175.282 175.328 0.158 0.000 1.209 23 H CA 0.154 56.240 56.048 0.062 0.000 1.287 23 H CB 0.470 30.258 29.762 0.043 0.000 1.650 23 H HN 0.159 nan 8.280 nan 0.000 0.567 24 T N -3.270 111.433 114.554 0.249 0.000 2.923 24 T HA 0.509 4.859 4.350 -0.001 0.000 0.281 24 T C 1.413 176.230 174.700 0.194 0.000 0.995 24 T CA -0.343 61.871 62.100 0.189 0.000 0.985 24 T CB 1.319 70.227 68.868 0.067 0.000 1.114 24 T HN 0.746 nan 8.240 nan 0.000 0.548 25 A N 0.127 122.830 122.820 -0.194 0.000 1.972 25 A HA -0.043 4.276 4.320 -0.001 0.000 0.219 25 A C 2.192 179.709 177.584 -0.112 0.000 1.169 25 A CA 1.648 53.452 52.037 -0.388 0.000 0.635 25 A CB -1.055 17.554 19.000 -0.652 0.000 0.810 25 A HN 0.969 nan 8.150 nan 0.000 0.446 26 E N -0.219 119.944 120.200 -0.061 0.000 2.106 26 E HA -0.162 4.188 4.350 -0.001 0.000 0.192 26 E C 1.379 177.988 176.600 0.014 0.000 0.984 26 E CA 0.938 57.324 56.400 -0.023 0.000 0.806 26 E CB -0.138 29.550 29.700 -0.020 0.000 0.750 26 E HN 0.535 nan 8.360 nan 0.000 0.458 27 D N 0.360 120.792 120.400 0.053 0.000 2.106 27 D HA -0.165 4.474 4.640 -0.001 0.000 0.191 27 D C 2.119 178.448 176.300 0.048 0.000 0.997 27 D CA 1.091 55.128 54.000 0.061 0.000 0.834 27 D CB -0.314 40.558 40.800 0.119 0.000 0.956 27 D HN 0.028 nan 8.370 nan 0.000 0.448 28 V N 1.482 121.453 119.914 0.095 0.000 2.252 28 V HA -0.266 3.853 4.120 -0.001 0.000 0.249 28 V C 2.467 178.589 176.094 0.046 0.000 1.056 28 V CA 1.698 64.046 62.300 0.080 0.000 1.022 28 V CB -0.415 31.497 31.823 0.149 0.000 0.641 28 V HN 0.191 nan 8.190 nan 0.000 0.445 29 K N -0.404 120.012 120.400 0.027 0.000 2.097 29 K HA -0.155 4.164 4.320 -0.001 0.000 0.206 29 K C 2.399 179.009 176.600 0.016 0.000 1.049 29 K CA 1.314 57.610 56.287 0.016 0.000 0.933 29 K CB -0.263 32.236 32.500 -0.002 0.000 0.717 29 K HN 0.378 nan 8.250 nan 0.000 0.442 30 R N 0.433 120.940 120.500 0.012 0.000 2.127 30 R HA -0.074 4.266 4.340 -0.001 0.000 0.238 30 R C 1.823 178.131 176.300 0.013 0.000 1.134 30 R CA 1.029 57.134 56.100 0.008 0.000 0.975 30 R CB -0.039 30.262 30.300 0.002 0.000 0.865 30 R HN 0.170 nan 8.270 nan 0.000 0.447 31 L N 0.104 121.339 121.223 0.021 0.000 2.766 31 L HA 0.158 4.497 4.340 -0.001 0.000 0.242 31 L C 2.008 178.917 176.870 0.064 0.000 1.136 31 L CA -0.127 54.732 54.840 0.032 0.000 0.933 31 L CB 0.203 42.271 42.059 0.015 0.000 1.241 31 L HN 0.081 nan 8.230 nan 0.000 0.522 32 R N 0.898 121.432 120.500 0.057 0.000 2.300 32 R HA 0.264 4.603 4.340 -0.001 0.000 0.199 32 R C 0.614 176.951 176.300 0.062 0.000 0.920 32 R CA 0.793 56.934 56.100 0.068 0.000 1.046 32 R CB 0.184 30.522 30.300 0.064 0.000 0.984 32 R HN 0.121 nan 8.270 nan 0.000 0.493 33 G N 0.643 109.472 108.800 0.048 0.000 2.796 33 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.571 33 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.571 33 G C 0.116 175.034 174.900 0.030 0.000 1.370 33 G CA -0.063 45.060 45.100 0.039 0.000 0.856 33 G HN 0.359 nan 8.290 nan 0.000 0.538 34 S N -1.782 113.932 115.700 0.022 0.000 2.577 34 S HA 0.550 5.020 4.470 -0.001 0.000 0.219 34 S C 0.535 175.143 174.600 0.013 0.000 0.962 34 S CA 0.764 58.974 58.200 0.016 0.000 0.921 34 S CB 0.615 63.822 63.200 0.011 0.000 0.789 34 S HN 1.541 nan 8.310 nan 0.000 0.497 35 V N 1.474 121.398 119.914 0.016 0.000 2.789 35 V HA 0.437 4.557 4.120 -0.001 0.000 0.311 35 V C -0.804 175.295 176.094 0.008 0.000 1.073 35 V CA -0.910 61.394 62.300 0.007 0.000 0.921 35 V CB 2.083 33.908 31.823 0.003 0.000 1.009 35 V HN 0.508 nan 8.190 nan 0.000 0.426 36 E N 4.924 125.121 120.200 -0.005 0.000 2.089 36 E HA 0.478 4.828 4.350 -0.001 0.000 0.284 36 E C -1.171 175.393 176.600 -0.059 0.000 1.023 36 E CA -0.339 56.053 56.400 -0.014 0.000 0.819 36 E CB 0.794 30.487 29.700 -0.011 0.000 1.076 36 E HN 0.571 nan 8.360 nan 0.000 0.396 37 I N 4.856 125.369 120.570 -0.094 0.000 2.377 37 I HA 0.277 4.446 4.170 -0.001 0.000 0.293 37 I C 0.270 176.093 176.117 -0.490 0.000 0.987 37 I CA -0.889 60.257 61.300 -0.258 0.000 1.185 37 I CB 1.488 39.338 38.000 -0.249 0.000 1.341 37 I HN 0.313 nan 8.210 nan 0.000 0.455 38 K N 5.215 125.316 120.400 -0.499 0.000 2.098 38 K HA 0.398 4.718 4.320 -0.001 0.000 0.261 38 K C -1.350 174.819 176.600 -0.718 0.000 0.987 38 K CA -0.549 55.475 56.287 -0.439 0.000 0.916 38 K CB 1.432 33.811 32.500 -0.202 0.000 1.039 38 K HN 0.411 nan 8.250 nan 0.000 0.455 39 Y N 0.510 120.803 120.300 -0.011 0.000 2.662 39 Y HA 0.124 4.673 4.550 -0.001 0.000 0.358 39 Y C 1.197 177.083 175.900 -0.024 0.000 1.041 39 Y CA -0.404 57.688 58.100 -0.014 0.000 1.184 39 Y CB 1.051 39.507 38.460 -0.007 0.000 1.114 39 Y HN 0.549 nan 8.280 nan 0.000 0.650 40 S N 0.703 116.421 115.700 0.030 0.000 2.353 40 S HA -0.191 4.279 4.470 -0.001 0.000 0.222 40 S C 2.015 176.596 174.600 -0.032 0.000 1.035 40 S CA 1.604 59.791 58.200 -0.021 0.000 1.025 40 S CB -0.160 62.996 63.200 -0.073 0.000 0.902 40 S HN 0.648 nan 8.310 nan 0.000 0.440 41 L N 1.228 122.429 121.223 -0.037 0.000 2.017 41 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 41 L C 2.858 179.741 176.870 0.022 0.000 1.073 41 L CA 1.176 55.986 54.840 -0.051 0.000 0.745 41 L CB -0.857 41.187 42.059 -0.024 0.000 0.894 41 L HN 0.324 nan 8.230 nan 0.000 0.432 42 A N -0.028 122.830 122.820 0.063 0.000 1.892 42 A HA -0.267 4.052 4.320 -0.001 0.000 0.218 42 A C 2.194 179.811 177.584 0.055 0.000 1.188 42 A CA 2.016 54.091 52.037 0.064 0.000 0.631 42 A CB -0.531 18.512 19.000 0.071 0.000 0.822 42 A HN 0.464 nan 8.150 nan 0.000 0.447 43 E N -0.875 119.362 120.200 0.061 0.000 2.007 43 E HA -0.201 4.149 4.350 -0.001 0.000 0.194 43 E C 2.196 178.815 176.600 0.031 0.000 0.999 43 E CA 1.641 58.068 56.400 0.045 0.000 0.811 43 E CB -0.265 29.460 29.700 0.042 0.000 0.762 43 E HN 0.661 nan 8.360 nan 0.000 0.450 44 M N 0.014 119.621 119.600 0.012 0.000 2.082 44 M HA -0.156 4.323 4.480 -0.001 0.000 0.258 44 M C 2.436 178.766 176.300 0.050 0.000 1.069 44 M CA 1.817 57.125 55.300 0.013 0.000 1.102 44 M CB -0.566 32.009 32.600 -0.041 0.000 1.336 44 M HN 0.235 nan 8.290 nan 0.000 0.404 45 G N -0.291 108.543 108.800 0.055 0.000 2.421 45 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.216 45 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.216 45 G C 1.618 176.566 174.900 0.080 0.000 1.171 45 G CA 1.013 46.162 45.100 0.082 0.000 0.775 45 G HN 0.556 nan 8.290 nan 0.000 0.543 46 A N 1.077 123.935 122.820 0.064 0.000 1.898 46 A HA -0.058 4.261 4.320 -0.001 0.000 0.216 46 A C 2.277 179.926 177.584 0.109 0.000 1.181 46 A CA 1.804 53.882 52.037 0.068 0.000 0.620 46 A CB -0.361 18.660 19.000 0.034 0.000 0.819 46 A HN 0.346 nan 8.150 nan 0.000 0.442 47 N N -0.609 118.145 118.700 0.090 0.000 2.216 47 N HA -0.103 4.637 4.740 -0.001 0.000 0.183 47 N C 1.827 177.440 175.510 0.172 0.000 1.017 47 N CA 1.213 54.337 53.050 0.123 0.000 0.861 47 N CB -0.407 38.122 38.487 0.070 0.000 0.986 47 N HN 0.614 nan 8.380 nan 0.000 0.428 48 R N 0.554 121.133 120.500 0.132 0.000 2.075 48 R HA -0.042 4.298 4.340 -0.001 0.000 0.232 48 R C 2.014 178.400 176.300 0.143 0.000 1.126 48 R CA 0.782 56.958 56.100 0.127 0.000 0.963 48 R CB -0.285 30.081 30.300 0.111 0.000 0.858 48 R HN 0.061 nan 8.270 nan 0.000 0.435 49 L N 0.346 121.659 121.223 0.150 0.000 2.083 49 L HA -0.189 4.151 4.340 -0.001 0.000 0.209 49 L C 1.923 178.912 176.870 0.198 0.000 1.083 49 L CA 1.732 56.657 54.840 0.142 0.000 0.752 49 L CB -0.745 41.372 42.059 0.097 0.000 0.899 49 L HN 0.372 nan 8.230 nan 0.000 0.433 50 W N 0.789 122.130 121.300 0.067 0.000 2.379 50 W HA -0.269 4.391 4.660 -0.001 0.000 0.307 50 W C 2.493 179.145 176.519 0.223 0.000 1.200 50 W CA 1.960 59.390 57.345 0.142 0.000 1.297 50 W CB -0.102 29.403 29.460 0.075 0.000 1.140 50 W HN 0.299 nan 8.180 nan 0.000 0.507 51 K N 0.598 121.147 120.400 0.250 0.000 2.001 51 K HA -0.257 4.062 4.320 -0.001 0.000 0.214 51 K C 2.237 178.870 176.600 0.055 0.000 1.050 51 K CA 2.398 58.760 56.287 0.125 0.000 0.934 51 K CB -0.864 31.709 32.500 0.122 0.000 0.718 51 K HN 0.181 nan 8.250 nan 0.000 0.443 52 L N 1.346 122.602 121.223 0.056 0.000 2.042 52 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 52 L C 2.480 179.332 176.870 -0.031 0.000 1.076 52 L CA 1.540 56.394 54.840 0.022 0.000 0.749 52 L CB -0.605 41.486 42.059 0.053 0.000 0.893 52 L HN 0.440 nan 8.230 nan 0.000 0.432 53 I N -4.212 116.301 120.570 -0.095 0.000 2.928 53 I HA -0.164 4.005 4.170 -0.001 0.000 0.266 53 I C 2.056 177.940 176.117 -0.389 0.000 1.234 53 I CA 1.193 62.365 61.300 -0.213 0.000 1.483 53 I CB -0.610 37.227 38.000 -0.271 0.000 1.097 53 I HN 0.307 nan 8.210 nan 0.000 0.455 54 H N 1.354 120.289 119.070 -0.225 0.000 2.582 54 H HA 0.204 4.759 4.556 -0.001 0.000 0.269 54 H C 1.305 176.556 175.328 -0.128 0.000 0.962 54 H CA 0.691 56.601 56.048 -0.229 0.000 1.230 54 H CB 0.570 30.116 29.762 -0.360 0.000 1.445 54 H HN 0.560 nan 8.280 nan 0.000 0.528 55 E N 0.735 120.936 120.200 0.001 0.000 2.307 55 E HA 0.002 4.351 4.350 -0.001 0.000 0.195 55 E C 0.324 176.905 176.600 -0.032 0.000 0.975 55 E CA 0.085 56.480 56.400 -0.009 0.000 0.878 55 E CB 0.770 30.469 29.700 -0.002 0.000 0.845 55 E HN 0.178 nan 8.360 nan 0.000 0.488 56 E N 0.802 120.972 120.200 -0.051 0.000 2.314 56 E HA 0.018 4.367 4.350 -0.001 0.000 0.262 56 E C 0.307 176.866 176.600 -0.069 0.000 1.093 56 E CA -0.147 56.202 56.400 -0.084 0.000 0.908 56 E CB 0.851 30.480 29.700 -0.118 0.000 1.091 56 E HN -0.156 nan 8.360 nan 0.000 0.425 57 D N 0.552 120.890 120.400 -0.104 0.000 2.103 57 D HA -0.081 4.559 4.640 -0.001 0.000 0.190 57 D C 0.231 176.624 176.300 0.155 0.000 0.997 57 D CA 1.655 55.656 54.000 0.002 0.000 0.833 57 D CB -0.038 40.742 40.800 -0.034 0.000 0.961 57 D HN 0.363 nan 8.370 nan 0.000 0.447 58 F N -3.505 116.431 119.950 -0.024 0.000 2.741 58 F HA 0.504 5.030 4.527 -0.001 0.000 0.311 58 F C -1.481 174.313 175.800 -0.009 0.000 1.149 58 F CA -1.411 56.580 58.000 -0.014 0.000 0.930 58 F CB 1.157 40.145 39.000 -0.020 0.000 1.312 58 F HN -0.379 nan 8.300 nan 0.000 0.450 59 V N 3.037 123.031 119.914 0.133 0.000 2.357 59 V HA 0.412 4.531 4.120 -0.001 0.000 0.284 59 V C -0.975 175.147 176.094 0.047 0.000 1.018 59 V CA -0.668 61.662 62.300 0.051 0.000 0.841 59 V CB 1.225 33.168 31.823 0.200 0.000 0.991 59 V HN 0.812 nan 8.190 nan 0.000 0.437 60 N N 3.982 122.693 118.700 0.018 0.000 2.405 60 N HA 0.839 5.578 4.740 -0.001 0.000 0.299 60 N C -0.626 174.829 175.510 -0.092 0.000 1.075 60 N CA -0.552 52.480 53.050 -0.030 0.000 0.884 60 N CB 2.406 40.978 38.487 0.143 0.000 1.194 60 N HN 0.706 nan 8.380 nan 0.000 0.491 61 A N 1.022 123.753 122.820 -0.149 0.000 2.532 61 A HA 0.809 5.128 4.320 -0.001 0.000 0.290 61 A C -1.178 176.437 177.584 0.052 0.000 1.143 61 A CA -0.790 51.242 52.037 -0.009 0.000 0.728 61 A CB 1.156 20.194 19.000 0.062 0.000 1.317 61 A HN 0.594 nan 8.150 nan 0.000 0.414 62 L N 0.363 121.665 121.223 0.132 0.000 2.341 62 L HA 0.653 4.993 4.340 -0.001 0.000 0.267 62 L C 0.720 177.757 176.870 0.278 0.000 1.009 62 L CA -1.000 53.935 54.840 0.158 0.000 0.819 62 L CB 2.173 44.298 42.059 0.111 0.000 1.323 62 L HN 0.876 nan 8.230 nan 0.000 0.425 63 G N 1.128 110.130 108.800 0.337 0.000 2.360 63 G HA2 0.490 4.449 3.960 -0.001 0.000 0.279 63 G HA3 0.490 4.449 3.960 -0.001 0.000 0.279 63 G C -0.241 174.821 174.900 0.270 0.000 1.189 63 G CA -0.123 45.233 45.100 0.428 0.000 0.941 63 G HN 0.692 nan 8.290 nan 0.000 0.445 64 A N 2.908 125.852 122.820 0.207 0.000 2.290 64 A HA 0.586 4.906 4.320 -0.001 0.000 0.310 64 A C 0.929 178.596 177.584 0.138 0.000 1.202 64 A CA -0.684 51.446 52.037 0.156 0.000 0.837 64 A CB 1.035 20.110 19.000 0.126 0.000 1.139 64 A HN 0.707 nan 8.150 nan 0.000 0.509 65 L N 1.572 122.879 121.223 0.139 0.000 2.529 65 L HA 0.137 4.476 4.340 -0.001 0.000 0.223 65 L C 0.771 177.693 176.870 0.086 0.000 1.113 65 L CA 0.943 55.859 54.840 0.127 0.000 0.861 65 L CB 0.142 42.293 42.059 0.153 0.000 1.012 65 L HN 0.906 nan 8.230 nan 0.000 0.461 66 S N -3.387 112.360 115.700 0.079 0.000 2.588 66 S HA 0.373 4.843 4.470 -0.001 0.000 0.269 66 S C 0.648 175.281 174.600 0.056 0.000 1.157 66 S CA -0.221 58.014 58.200 0.058 0.000 0.824 66 S CB 1.068 64.299 63.200 0.052 0.000 1.126 66 S HN 0.039 nan 8.310 nan 0.000 0.464 67 G N 1.577 110.401 108.800 0.040 0.000 2.469 67 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.219 67 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.219 67 G C 1.055 175.974 174.900 0.032 0.000 1.150 67 G CA 1.255 46.375 45.100 0.032 0.000 0.763 67 G HN 0.697 nan 8.290 nan 0.000 0.561 68 N N 0.260 118.980 118.700 0.033 0.000 2.120 68 N HA -0.058 4.682 4.740 -0.001 0.000 0.188 68 N C 2.385 177.935 175.510 0.065 0.000 1.024 68 N CA 1.033 54.105 53.050 0.038 0.000 0.852 68 N CB -0.301 38.208 38.487 0.037 0.000 1.003 68 N HN 0.459 nan 8.380 nan 0.000 0.424 69 Q N -0.118 119.727 119.800 0.075 0.000 2.050 69 Q HA -0.026 4.313 4.340 -0.001 0.000 0.202 69 Q C 2.047 178.108 176.000 0.101 0.000 0.980 69 Q CA 1.445 57.304 55.803 0.093 0.000 0.840 69 Q CB -0.189 28.609 28.738 0.099 0.000 0.898 69 Q HN 0.417 nan 8.270 nan 0.000 0.424 70 A N 1.167 124.045 122.820 0.096 0.000 1.908 70 A HA -0.247 4.073 4.320 -0.001 0.000 0.218 70 A C 2.037 179.694 177.584 0.122 0.000 1.181 70 A CA 1.758 53.858 52.037 0.105 0.000 0.627 70 A CB -0.634 18.422 19.000 0.092 0.000 0.818 70 A HN 0.479 nan 8.150 nan 0.000 0.445 71 M N -1.136 118.532 119.600 0.113 0.000 2.117 71 M HA -0.193 4.286 4.480 -0.001 0.000 0.262 71 M C 1.989 178.416 176.300 0.212 0.000 1.065 71 M CA 1.770 57.166 55.300 0.160 0.000 1.114 71 M CB -0.201 32.429 32.600 0.051 0.000 1.361 71 M HN 0.334 nan 8.290 nan 0.000 0.408 72 Q N 0.163 120.054 119.800 0.153 0.000 2.167 72 Q HA -0.110 4.230 4.340 -0.001 0.000 0.202 72 Q C 1.984 178.064 176.000 0.133 0.000 0.970 72 Q CA 1.671 57.569 55.803 0.157 0.000 0.855 72 Q CB -0.550 28.281 28.738 0.155 0.000 0.911 72 Q HN 0.659 nan 8.270 nan 0.000 0.438 73 M N -0.333 119.337 119.600 0.118 0.000 2.117 73 M HA -0.147 4.332 4.480 -0.001 0.000 0.262 73 M C 2.177 178.518 176.300 0.068 0.000 1.065 73 M CA 1.175 56.529 55.300 0.091 0.000 1.114 73 M CB -0.200 32.459 32.600 0.098 0.000 1.361 73 M HN -0.027 nan 8.290 nan 0.000 0.408 74 V N -0.131 119.834 119.914 0.086 0.000 2.407 74 V HA -0.202 3.917 4.120 -0.001 0.000 0.245 74 V C 2.293 178.332 176.094 -0.091 0.000 1.041 74 V CA 1.836 64.142 62.300 0.010 0.000 1.040 74 V CB -0.807 31.057 31.823 0.069 0.000 0.671 74 V HN 0.445 nan 8.190 nan 0.000 0.455 75 R N 1.512 122.029 120.500 0.028 0.000 2.105 75 R HA -0.145 4.194 4.340 -0.001 0.000 0.239 75 R C 1.952 178.246 176.300 -0.009 0.000 1.135 75 R CA 1.973 58.081 56.100 0.014 0.000 0.967 75 R CB -0.570 29.853 30.300 0.205 0.000 0.861 75 R HN 0.442 nan 8.270 nan 0.000 0.442 76 A N -1.154 121.681 122.820 0.024 0.000 2.208 76 A HA 0.274 4.594 4.320 -0.001 0.000 0.209 76 A C 1.508 179.081 177.584 -0.017 0.000 1.161 76 A CA 0.715 52.764 52.037 0.021 0.000 0.782 76 A CB -0.220 18.805 19.000 0.043 0.000 0.816 76 A HN 0.659 nan 8.150 nan 0.000 0.477 77 G N -1.583 107.188 108.800 -0.049 0.000 2.184 77 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.206 77 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.206 77 G C 0.066 174.934 174.900 -0.054 0.000 0.995 77 G CA -0.060 44.999 45.100 -0.067 0.000 0.651 77 G HN 0.361 nan 8.290 nan 0.000 0.511 78 L N 0.411 121.617 121.223 -0.028 0.000 2.461 78 L HA 0.340 4.679 4.340 -0.001 0.000 0.272 78 L C 1.544 178.411 176.870 -0.005 0.000 1.197 78 L CA -0.352 54.482 54.840 -0.010 0.000 0.836 78 L CB 0.537 42.609 42.059 0.021 0.000 1.105 78 L HN -0.105 nan 8.230 nan 0.000 0.477 79 K N 1.585 121.990 120.400 0.009 0.000 2.361 79 K HA 0.361 4.681 4.320 -0.001 0.000 0.194 79 K C 0.087 176.738 176.600 0.085 0.000 1.032 79 K CA 0.231 56.533 56.287 0.024 0.000 1.048 79 K CB 0.780 33.283 32.500 0.006 0.000 0.842 79 K HN 0.676 nan 8.250 nan 0.000 0.526 80 A N 0.654 123.550 122.820 0.126 0.000 2.594 80 A HA 0.753 5.072 4.320 -0.001 0.000 0.291 80 A C -1.310 176.399 177.584 0.208 0.000 1.105 80 A CA -0.699 51.462 52.037 0.207 0.000 0.694 80 A CB 1.229 20.453 19.000 0.373 0.000 1.291 80 A HN 0.057 nan 8.150 nan 0.000 0.410 81 I N 0.608 121.314 120.570 0.227 0.000 2.509 81 I HA 0.394 4.563 4.170 -0.001 0.000 0.293 81 I C -1.182 175.096 176.117 0.268 0.000 1.020 81 I CA -0.580 60.846 61.300 0.210 0.000 1.088 81 I CB 2.033 40.119 38.000 0.144 0.000 1.267 81 I HN 0.720 nan 8.210 nan 0.000 0.430 82 Y N 6.855 127.245 120.300 0.149 0.000 2.360 82 Y HA 0.632 5.181 4.550 -0.001 0.000 0.337 82 Y C -1.210 174.746 175.900 0.093 0.000 1.039 82 Y CA -0.981 57.189 58.100 0.116 0.000 1.109 82 Y CB 1.512 40.033 38.460 0.101 0.000 1.201 82 Y HN 0.413 nan 8.280 nan 0.000 0.458 83 L N 6.849 127.622 121.223 -0.750 0.000 2.318 83 L HA 0.491 4.831 4.340 -0.001 0.000 0.277 83 L C -0.843 175.617 176.870 -0.683 0.000 1.008 83 L CA -0.343 54.207 54.840 -0.484 0.000 0.846 83 L CB 0.593 42.504 42.059 -0.246 0.000 1.220 83 L HN 0.631 nan 8.230 nan 0.000 0.423 84 S N 2.876 118.437 115.700 -0.231 0.000 2.508 84 S HA 0.605 5.074 4.470 -0.001 0.000 0.284 84 S C 1.251 175.978 174.600 0.212 0.000 1.192 84 S CA 0.049 58.344 58.200 0.158 0.000 1.070 84 S CB 1.381 64.886 63.200 0.508 0.000 1.004 84 S HN 0.919 nan 8.310 nan 0.000 0.493 85 G N 3.043 112.030 108.800 0.311 0.000 2.394 85 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.215 85 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.215 85 G C 1.066 176.191 174.900 0.374 0.000 1.165 85 G CA 0.347 45.659 45.100 0.354 0.000 0.784 85 G HN 0.882 nan 8.290 nan 0.000 0.535 86 W N 1.395 122.823 121.300 0.213 0.000 2.338 86 W HA -0.155 4.505 4.660 -0.001 0.000 0.304 86 W C 2.876 179.434 176.519 0.064 0.000 1.212 86 W CA 1.835 59.261 57.345 0.135 0.000 1.264 86 W CB 0.120 29.641 29.460 0.101 0.000 1.142 86 W HN 0.259 nan 8.180 nan 0.000 0.512 87 Q N -0.629 119.475 119.800 0.506 0.000 2.123 87 Q HA -0.179 4.161 4.340 -0.001 0.000 0.199 87 Q C 2.128 178.199 176.000 0.119 0.000 0.966 87 Q CA 1.703 57.723 55.803 0.362 0.000 0.845 87 Q CB -0.649 28.311 28.738 0.370 0.000 0.907 87 Q HN 0.223 nan 8.270 nan 0.000 0.439 88 V N 1.360 121.292 119.914 0.030 0.000 2.287 88 V HA -0.315 3.804 4.120 -0.001 0.000 0.248 88 V C 2.324 178.250 176.094 -0.281 0.000 1.053 88 V CA 2.042 64.223 62.300 -0.199 0.000 1.027 88 V CB -0.920 30.658 31.823 -0.408 0.000 0.646 88 V HN 0.406 nan 8.190 nan 0.000 0.447 89 A N -0.384 122.340 122.820 -0.160 0.000 1.930 89 A HA -0.063 4.257 4.320 -0.001 0.000 0.217 89 A C 2.413 179.960 177.584 -0.061 0.000 1.175 89 A CA 1.959 54.029 52.037 0.055 0.000 0.627 89 A CB -0.726 18.383 19.000 0.181 0.000 0.815 89 A HN 0.571 nan 8.150 nan 0.000 0.443 90 A N -1.153 121.539 122.820 -0.213 0.000 1.858 90 A HA -0.070 4.250 4.320 -0.001 0.000 0.216 90 A C 1.620 179.183 177.584 -0.034 0.000 1.190 90 A CA 2.263 54.166 52.037 -0.223 0.000 0.617 90 A CB -0.232 18.619 19.000 -0.249 0.000 0.827 90 A HN 0.459 nan 8.150 nan 0.000 0.443 91 D N -3.978 116.432 120.400 0.018 0.000 2.672 91 D HA 0.341 4.980 4.640 -0.001 0.000 0.321 91 D C -0.425 175.889 176.300 0.024 0.000 1.496 91 D CA 0.624 54.652 54.000 0.047 0.000 0.901 91 D CB 0.403 41.281 40.800 0.131 0.000 1.441 91 D HN 0.364 nan 8.370 nan 0.000 0.423 92 A N 0.915 123.726 122.820 -0.014 0.000 3.156 92 A HA 0.490 4.809 4.320 -0.001 0.000 0.311 92 A C -0.946 176.579 177.584 -0.098 0.000 1.129 92 A CA -0.710 51.308 52.037 -0.033 0.000 0.809 92 A CB 0.280 19.277 19.000 -0.005 0.000 1.257 92 A HN 0.073 nan 8.150 nan 0.000 0.491 93 N N 0.732 119.387 118.700 -0.074 0.000 2.336 93 N HA 0.216 4.956 4.740 -0.001 0.000 0.290 93 N C 0.751 176.252 175.510 -0.016 0.000 1.058 93 N CA 0.349 53.354 53.050 -0.076 0.000 0.865 93 N CB 2.176 40.651 38.487 -0.021 0.000 1.581 93 N HN 0.330 nan 8.380 nan 0.000 0.480 94 T N -0.449 114.108 114.554 0.005 0.000 3.085 94 T HA 0.094 4.443 4.350 -0.001 0.000 0.263 94 T C 1.395 176.129 174.700 0.057 0.000 1.127 94 T CA 0.720 62.833 62.100 0.021 0.000 1.103 94 T CB 0.127 68.999 68.868 0.007 0.000 0.921 94 T HN 0.437 nan 8.240 nan 0.000 0.510 95 A N 0.959 123.848 122.820 0.116 0.000 2.218 95 A HA 0.527 4.846 4.320 -0.001 0.000 0.209 95 A C 1.441 179.062 177.584 0.062 0.000 1.168 95 A CA 0.332 52.449 52.037 0.133 0.000 0.804 95 A CB -0.470 18.703 19.000 0.289 0.000 0.834 95 A HN 0.415 nan 8.150 nan 0.000 0.482 96 S N -1.823 113.894 115.700 0.028 0.000 3.641 96 S HA -0.124 4.345 4.470 -0.001 0.000 0.346 96 S C 0.249 174.806 174.600 -0.071 0.000 1.074 96 S CA 0.621 58.811 58.200 -0.017 0.000 1.026 96 S CB -1.927 61.266 63.200 -0.012 0.000 0.908 96 S HN 1.717 nan 8.310 nan 0.000 0.479 97 A N 0.278 123.016 122.820 -0.137 0.000 2.423 97 A HA 0.870 5.190 4.320 -0.001 0.000 0.304 97 A C -0.277 177.068 177.584 -0.399 0.000 1.104 97 A CA -0.683 51.153 52.037 -0.335 0.000 0.757 97 A CB 1.222 19.865 19.000 -0.595 0.000 1.313 97 A HN 0.487 nan 8.150 nan 0.000 0.423 98 M N 1.779 121.147 119.600 -0.387 0.000 2.108 98 M HA 0.566 5.045 4.480 -0.001 0.000 0.354 98 M C -1.953 174.120 176.300 -0.379 0.000 1.229 98 M CA 0.056 55.187 55.300 -0.282 0.000 1.081 98 M CB 0.121 32.633 32.600 -0.147 0.000 1.606 98 M HN 0.649 nan 8.290 nan 0.000 0.467 99 Y N 5.407 125.648 120.300 -0.098 0.000 2.536 99 Y HA 0.648 5.198 4.550 -0.000 0.000 0.347 99 Y C -2.137 173.622 175.900 -0.235 0.000 1.000 99 Y CA -2.341 55.699 58.100 -0.102 0.000 1.051 99 Y CB 1.047 39.502 38.460 -0.009 0.000 1.259 99 Y HN 0.561 nan 8.280 nan 0.000 0.468 100 P HA 0.008 nan 4.420 nan 0.000 0.272 100 P C -0.562 176.648 177.300 -0.151 0.000 1.240 100 P CA -0.199 62.814 63.100 -0.144 0.000 0.791 100 P CB 0.963 32.643 31.700 -0.032 0.000 0.978 101 D N 0.540 120.830 120.400 -0.184 0.000 2.608 101 D HA 0.041 4.680 4.640 -0.001 0.000 0.224 101 D C 0.161 176.450 176.300 -0.019 0.000 1.123 101 D CA 0.366 54.331 54.000 -0.058 0.000 1.030 101 D CB -0.525 40.369 40.800 0.158 0.000 1.093 101 D HN 0.209 nan 8.370 nan 0.000 0.497 102 Q N 0.376 120.124 119.800 -0.087 0.000 2.063 102 Q HA 0.163 4.502 4.340 -0.001 0.000 0.245 102 Q C -0.244 175.605 176.000 -0.251 0.000 0.828 102 Q CA -0.340 55.383 55.803 -0.134 0.000 1.089 102 Q CB 0.669 29.346 28.738 -0.102 0.000 1.232 102 Q HN 0.150 nan 8.270 nan 0.000 0.445 103 S N 0.719 116.205 115.700 -0.356 0.000 3.706 103 S HA -0.174 4.295 4.470 -0.001 0.000 0.363 103 S C 0.730 175.023 174.600 -0.513 0.000 0.999 103 S CA 0.354 58.178 58.200 -0.627 0.000 1.143 103 S CB -1.297 61.439 63.200 -0.773 0.000 0.902 103 S HN 0.511 nan 8.310 nan 0.000 0.476 104 L N -0.578 120.332 121.223 -0.521 0.000 2.249 104 L HA 0.127 4.466 4.340 -0.001 0.000 0.207 104 L C 1.357 177.882 176.870 -0.576 0.000 1.090 104 L CA 0.548 55.032 54.840 -0.594 0.000 0.802 104 L CB -0.124 41.402 42.059 -0.889 0.000 0.947 104 L HN 0.730 nan 8.230 nan 0.000 0.453 105 Y N -0.130 119.989 120.300 -0.302 0.000 2.330 105 Y HA 0.387 4.937 4.550 -0.001 0.000 0.341 105 Y C -2.315 173.611 175.900 0.043 0.000 1.278 105 Y CA -3.314 54.758 58.100 -0.047 0.000 1.453 105 Y CB -1.362 37.167 38.460 0.116 0.000 1.342 105 Y HN -0.155 nan 8.280 nan 0.000 0.590 106 P HA 0.121 nan 4.420 nan 0.000 0.271 106 P C 0.074 177.325 177.300 -0.083 0.000 1.216 106 P CA 0.289 63.416 63.100 0.047 0.000 0.776 106 P CB 1.226 32.950 31.700 0.040 0.000 0.881 107 A N 3.656 126.213 122.820 -0.438 0.000 2.076 107 A HA -0.234 4.086 4.320 -0.001 0.000 0.220 107 A C 1.640 178.873 177.584 -0.584 0.000 1.160 107 A CA 1.962 53.360 52.037 -1.065 0.000 0.653 107 A CB -1.477 16.923 19.000 -1.000 0.000 0.801 107 A HN 0.812 nan 8.150 nan 0.000 0.455 108 N N -0.798 117.720 118.700 -0.304 0.000 2.521 108 N HA 0.242 4.982 4.740 -0.001 0.000 0.188 108 N C 1.388 176.784 175.510 -0.191 0.000 1.146 108 N CA 0.795 53.703 53.050 -0.237 0.000 0.893 108 N CB -0.053 38.340 38.487 -0.157 0.000 0.975 108 N HN 0.298 nan 8.380 nan 0.000 0.451 109 A N 0.864 123.613 122.820 -0.119 0.000 1.897 109 A HA 0.151 4.470 4.320 -0.001 0.000 0.215 109 A C 2.317 179.811 177.584 -0.149 0.000 1.181 109 A CA 1.197 53.164 52.037 -0.116 0.000 0.620 109 A CB -1.262 17.653 19.000 -0.141 0.000 0.821 109 A HN 0.422 nan 8.150 nan 0.000 0.443 110 G N 0.528 109.256 108.800 -0.119 0.000 2.511 110 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.216 110 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.216 110 G C -0.247 174.575 174.900 -0.131 0.000 1.218 110 G CA 1.380 46.460 45.100 -0.033 0.000 0.788 110 G HN 0.464 nan 8.290 nan 0.000 0.560 111 P HA -0.089 nan 4.420 nan 0.000 0.216 111 P C 1.551 178.764 177.300 -0.145 0.000 1.153 111 P CA 1.577 64.391 63.100 -0.477 0.000 0.858 111 P CB 0.049 31.399 31.700 -0.584 0.000 0.789 112 E N -0.562 119.555 120.200 -0.138 0.000 2.085 112 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 112 E C 1.927 178.511 176.600 -0.027 0.000 0.994 112 E CA 0.899 57.257 56.400 -0.070 0.000 0.801 112 E CB -1.129 28.526 29.700 -0.074 0.000 0.743 112 E HN 0.089 nan 8.360 nan 0.000 0.453 113 L N -0.401 120.809 121.223 -0.021 0.000 2.046 113 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 113 L C 2.205 179.103 176.870 0.046 0.000 1.077 113 L CA 1.546 56.393 54.840 0.012 0.000 0.747 113 L CB -0.522 41.543 42.059 0.010 0.000 0.896 113 L HN 0.267 nan 8.230 nan 0.000 0.432 114 A N 0.018 122.889 122.820 0.085 0.000 1.908 114 A HA -0.305 4.015 4.320 -0.001 0.000 0.218 114 A C 2.313 179.949 177.584 0.088 0.000 1.181 114 A CA 2.141 54.245 52.037 0.113 0.000 0.627 114 A CB -0.504 18.625 19.000 0.215 0.000 0.818 114 A HN 0.456 nan 8.150 nan 0.000 0.445 115 K N -0.460 119.977 120.400 0.062 0.000 2.032 115 K HA -0.166 4.153 4.320 -0.001 0.000 0.209 115 K C 2.300 178.931 176.600 0.051 0.000 1.048 115 K CA 1.550 57.869 56.287 0.052 0.000 0.927 115 K CB -0.201 32.314 32.500 0.024 0.000 0.712 115 K HN 0.440 nan 8.250 nan 0.000 0.441 116 R N 0.337 120.859 120.500 0.037 0.000 2.080 116 R HA -0.118 4.222 4.340 -0.001 0.000 0.236 116 R C 2.420 178.743 176.300 0.038 0.000 1.137 116 R CA 1.981 58.100 56.100 0.031 0.000 0.943 116 R CB -0.520 29.793 30.300 0.021 0.000 0.846 116 R HN 0.250 nan 8.270 nan 0.000 0.431 117 I N 1.285 121.885 120.570 0.049 0.000 2.118 117 I HA -0.363 3.806 4.170 -0.001 0.000 0.241 117 I C 2.032 178.188 176.117 0.065 0.000 1.070 117 I CA 1.322 62.656 61.300 0.056 0.000 1.327 117 I CB -0.419 37.622 38.000 0.069 0.000 1.034 117 I HN 0.213 nan 8.210 nan 0.000 0.405 118 N N 0.524 119.284 118.700 0.100 0.000 2.205 118 N HA -0.158 4.581 4.740 -0.001 0.000 0.186 118 N C 1.885 177.475 175.510 0.134 0.000 1.015 118 N CA 1.094 54.240 53.050 0.159 0.000 0.862 118 N CB -0.229 38.377 38.487 0.197 0.000 0.986 118 N HN 0.328 nan 8.380 nan 0.000 0.429 119 R N 0.081 120.628 120.500 0.078 0.000 2.092 119 R HA 0.016 4.356 4.340 -0.001 0.000 0.231 119 R C 1.910 178.200 176.300 -0.016 0.000 1.119 119 R CA 1.070 57.197 56.100 0.046 0.000 0.970 119 R CB -0.911 29.411 30.300 0.036 0.000 0.864 119 R HN 0.270 nan 8.270 nan 0.000 0.440 120 T N 2.220 116.756 114.554 -0.031 0.000 2.746 120 T HA -0.053 4.296 4.350 -0.001 0.000 0.267 120 T C 2.071 176.658 174.700 -0.189 0.000 1.039 120 T CA 0.976 63.023 62.100 -0.089 0.000 1.142 120 T CB -0.182 68.654 68.868 -0.053 0.000 0.866 120 T HN 0.131 nan 8.240 nan 0.000 0.444 121 L N 0.796 121.919 121.223 -0.166 0.000 2.083 121 L HA -0.124 4.215 4.340 -0.001 0.000 0.209 121 L C 2.950 179.494 176.870 -0.542 0.000 1.083 121 L CA 1.331 55.976 54.840 -0.324 0.000 0.752 121 L CB -0.641 41.261 42.059 -0.262 0.000 0.899 121 L HN 0.302 nan 8.230 nan 0.000 0.433 122 Q N 0.412 120.046 119.800 -0.276 0.000 2.050 122 Q HA -0.280 4.060 4.340 -0.001 0.000 0.202 122 Q C 2.355 178.209 176.000 -0.244 0.000 0.980 122 Q CA 1.775 57.527 55.803 -0.084 0.000 0.840 122 Q CB 0.061 28.900 28.738 0.169 0.000 0.898 122 Q HN 0.220 nan 8.270 nan 0.000 0.424 123 R N 0.239 120.572 120.500 -0.279 0.000 2.081 123 R HA -0.090 4.250 4.340 -0.001 0.000 0.235 123 R C 2.042 178.037 176.300 -0.509 0.000 1.131 123 R CA 1.677 57.555 56.100 -0.370 0.000 0.960 123 R CB -0.756 29.398 30.300 -0.243 0.000 0.856 123 R HN 0.343 nan 8.270 nan 0.000 0.436 124 A N 0.326 122.757 122.820 -0.648 0.000 1.917 124 A HA -0.257 4.062 4.320 -0.001 0.000 0.219 124 A C 1.985 178.880 177.584 -1.147 0.000 1.182 124 A CA 2.155 53.556 52.037 -1.061 0.000 0.633 124 A CB -1.021 16.946 19.000 -1.723 0.000 0.819 124 A HN 0.594 nan 8.150 nan 0.000 0.448 125 D N -1.120 118.708 120.400 -0.953 0.000 2.117 125 D HA -0.185 4.454 4.640 -0.001 0.000 0.197 125 D C 2.113 178.279 176.300 -0.224 0.000 0.987 125 D CA 1.716 55.461 54.000 -0.425 0.000 0.829 125 D CB -0.158 40.565 40.800 -0.128 0.000 0.961 125 D HN 0.606 nan 8.370 nan 0.000 0.460 126 Q N -0.430 119.176 119.800 -0.324 0.000 2.079 126 Q HA -0.070 4.270 4.340 -0.001 0.000 0.200 126 Q C 2.396 178.227 176.000 -0.283 0.000 0.974 126 Q CA 0.988 56.579 55.803 -0.354 0.000 0.840 126 Q CB -0.001 28.286 28.738 -0.751 0.000 0.898 126 Q HN 0.437 nan 8.270 nan 0.000 0.430 127 I N 0.810 121.178 120.570 -0.337 0.000 2.127 127 I HA -0.306 3.863 4.170 -0.001 0.000 0.241 127 I C 2.117 178.211 176.117 -0.040 0.000 1.075 127 I CA 1.441 62.655 61.300 -0.143 0.000 1.334 127 I CB -0.200 37.688 38.000 -0.186 0.000 1.040 127 I HN 0.225 nan 8.210 nan 0.000 0.405 128 E N -0.052 120.117 120.200 -0.052 0.000 2.107 128 E HA -0.151 4.198 4.350 -0.001 0.000 0.191 128 E C 2.179 178.822 176.600 0.072 0.000 0.982 128 E CA 1.627 58.062 56.400 0.058 0.000 0.809 128 E CB -0.116 29.696 29.700 0.186 0.000 0.756 128 E HN 0.467 nan 8.360 nan 0.000 0.459 129 T N 1.054 115.644 114.554 0.061 0.000 2.746 129 T HA -0.154 4.195 4.350 -0.001 0.000 0.267 129 T C 1.989 176.731 174.700 0.070 0.000 1.039 129 T CA 1.245 63.389 62.100 0.073 0.000 1.142 129 T CB -0.162 68.749 68.868 0.072 0.000 0.866 129 T HN 0.227 nan 8.240 nan 0.000 0.444 130 A N 1.505 124.377 122.820 0.087 0.000 1.930 130 A HA -0.097 4.223 4.320 -0.001 0.000 0.217 130 A C 2.154 179.771 177.584 0.055 0.000 1.175 130 A CA 1.398 53.488 52.037 0.089 0.000 0.627 130 A CB -0.458 18.639 19.000 0.161 0.000 0.815 130 A HN 0.559 nan 8.150 nan 0.000 0.443 131 E N -1.607 118.626 120.200 0.055 0.000 2.204 131 E HA 0.085 4.435 4.350 -0.001 0.000 0.194 131 E C 1.393 178.016 176.600 0.039 0.000 0.989 131 E CA 0.479 56.904 56.400 0.042 0.000 0.824 131 E CB -0.218 29.509 29.700 0.044 0.000 0.756 131 E HN 0.776 nan 8.360 nan 0.000 0.477 132 G N 1.306 110.133 108.800 0.045 0.000 2.179 132 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.260 132 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.260 132 G C 0.754 175.677 174.900 0.039 0.000 0.977 132 G CA 0.648 45.771 45.100 0.040 0.000 0.641 132 G HN 0.244 nan 8.290 nan 0.000 0.533 133 K N 0.702 121.128 120.400 0.043 0.000 2.437 133 K HA 0.455 4.774 4.320 -0.001 0.000 0.198 133 K C 1.382 178.009 176.600 0.045 0.000 1.024 133 K CA 0.417 56.728 56.287 0.040 0.000 1.148 133 K CB 0.206 32.730 32.500 0.040 0.000 0.860 133 K HN 1.461 nan 8.250 nan 0.000 0.515 134 G N 1.320 110.152 108.800 0.053 0.000 2.781 134 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.683 134 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.683 134 G C -0.512 174.435 174.900 0.078 0.000 1.390 134 G CA -1.025 44.110 45.100 0.057 0.000 0.850 134 G HN 0.099 nan 8.290 nan 0.000 0.557 135 L N 0.212 121.480 121.223 0.076 0.000 2.436 135 L HA 0.453 4.792 4.340 -0.001 0.000 0.265 135 L C 1.866 178.749 176.870 0.021 0.000 1.168 135 L CA 0.262 55.156 54.840 0.089 0.000 0.815 135 L CB 1.364 43.448 42.059 0.041 0.000 1.109 135 L HN 1.018 nan 8.230 nan 0.000 0.462 136 S N 0.196 115.901 115.700 0.007 0.000 2.572 136 S HA 0.325 4.794 4.470 -0.001 0.000 0.228 136 S C -0.078 174.403 174.600 -0.198 0.000 0.963 136 S CA -0.299 57.874 58.200 -0.044 0.000 0.939 136 S CB -0.242 62.986 63.200 0.046 0.000 0.804 136 S HN 0.460 nan 8.310 nan 0.000 0.480 137 V N -2.948 116.761 119.914 -0.342 0.000 3.202 137 V HA 0.579 4.698 4.120 -0.001 0.000 0.306 137 V C -0.062 175.848 176.094 -0.307 0.000 1.283 137 V CA -0.868 61.176 62.300 -0.427 0.000 1.065 137 V CB 0.869 32.200 31.823 -0.820 0.000 1.079 137 V HN -0.026 nan 8.190 nan 0.000 0.448 138 D N 0.557 120.818 120.400 -0.232 0.000 2.097 138 D HA 0.123 4.762 4.640 -0.001 0.000 0.197 138 D C 0.849 177.081 176.300 -0.114 0.000 0.984 138 D CA 2.415 56.335 54.000 -0.132 0.000 0.826 138 D CB 0.177 40.924 40.800 -0.088 0.000 0.973 138 D HN 0.875 nan 8.370 nan 0.000 0.460 139 T N -2.424 112.034 114.554 -0.161 0.000 2.889 139 T HA 0.250 4.599 4.350 -0.001 0.000 0.315 139 T C -0.796 173.778 174.700 -0.209 0.000 1.291 139 T CA -0.695 61.363 62.100 -0.071 0.000 1.028 139 T CB 0.302 69.227 68.868 0.094 0.000 1.235 139 T HN 0.018 nan 8.240 nan 0.000 0.491 140 W N 1.657 122.904 121.300 -0.087 0.000 2.658 140 W HA 0.295 4.954 4.660 -0.001 0.000 0.263 140 W C 0.410 176.710 176.519 -0.366 0.000 1.274 140 W CA -0.459 56.712 57.345 -0.290 0.000 1.343 140 W CB 0.148 29.318 29.460 -0.484 0.000 1.106 140 W HN 0.519 nan 8.180 nan 0.000 0.615 141 F N 1.272 121.345 119.950 0.205 0.000 2.606 141 F HA 0.394 4.920 4.527 -0.001 0.000 0.347 141 F C 0.919 176.778 175.800 0.099 0.000 1.207 141 F CA -1.065 57.020 58.000 0.142 0.000 1.306 141 F CB -0.979 38.089 39.000 0.113 0.000 1.657 141 F HN -0.283 nan 8.300 nan 0.000 0.606 142 A N 3.211 126.140 122.820 0.181 0.000 2.488 142 A HA 0.333 4.652 4.320 -0.001 0.000 0.249 142 A C -2.020 175.661 177.584 0.162 0.000 1.083 142 A CA -1.300 50.821 52.037 0.141 0.000 0.768 142 A CB -0.408 18.653 19.000 0.102 0.000 1.017 142 A HN 0.233 nan 8.150 nan 0.000 0.496 143 P HA 0.123 nan 4.420 nan 0.000 0.266 143 P C -0.676 176.686 177.300 0.102 0.000 1.195 143 P CA 0.485 63.657 63.100 0.119 0.000 0.768 143 P CB 0.412 32.170 31.700 0.097 0.000 0.838 144 I N 2.577 123.184 120.570 0.063 0.000 2.336 144 I HA 0.200 4.370 4.170 -0.001 0.000 0.292 144 I C 0.211 176.280 176.117 -0.080 0.000 0.991 144 I CA -0.898 60.413 61.300 0.018 0.000 1.227 144 I CB 1.502 39.510 38.000 0.013 0.000 1.366 144 I HN 0.006 nan 8.210 nan 0.000 0.466 145 V N 6.117 125.972 119.914 -0.099 0.000 2.394 145 V HA 0.730 4.849 4.120 -0.001 0.000 0.282 145 V C 0.254 176.152 176.094 -0.328 0.000 1.031 145 V CA -0.363 61.804 62.300 -0.223 0.000 0.881 145 V CB 1.273 32.879 31.823 -0.361 0.000 0.982 145 V HN 0.846 nan 8.190 nan 0.000 0.451 146 A N 3.233 125.767 122.820 -0.477 0.000 2.401 146 A HA 0.666 4.986 4.320 -0.001 0.000 0.310 146 A C -0.808 176.303 177.584 -0.787 0.000 1.075 146 A CA -0.623 50.995 52.037 -0.698 0.000 0.746 146 A CB 1.452 19.830 19.000 -1.037 0.000 1.277 146 A HN 0.697 nan 8.150 nan 0.000 0.425 147 D N 1.789 121.805 120.400 -0.640 0.000 2.339 147 D HA 0.449 5.088 4.640 -0.001 0.000 0.256 147 D C 0.776 176.888 176.300 -0.313 0.000 1.214 147 D CA 0.660 54.246 54.000 -0.691 0.000 0.877 147 D CB 1.384 42.151 40.800 -0.056 0.000 1.111 147 D HN 0.508 nan 8.370 nan 0.000 0.478 148 A N 4.294 126.814 122.820 -0.500 0.000 2.348 148 A HA 0.143 4.462 4.320 -0.001 0.000 0.224 148 A C 1.016 178.582 177.584 -0.030 0.000 1.227 148 A CA 0.118 52.041 52.037 -0.190 0.000 0.885 148 A CB -0.002 18.542 19.000 -0.760 0.000 0.933 148 A HN 0.705 nan 8.150 nan 0.000 0.506 149 E N -1.553 118.608 120.200 -0.065 0.000 3.148 149 E HA -0.324 4.025 4.350 -0.001 0.000 0.342 149 E C 1.021 177.606 176.600 -0.024 0.000 1.461 149 E CA 1.223 57.583 56.400 -0.066 0.000 1.588 149 E CB -1.737 27.771 29.700 -0.319 0.000 1.798 149 E HN 0.906 nan 8.360 nan 0.000 0.512 150 A N 0.926 123.691 122.820 -0.092 0.000 2.423 150 A HA 0.515 4.835 4.320 -0.001 0.000 0.246 150 A C 1.402 179.083 177.584 0.162 0.000 1.278 150 A CA 1.668 53.725 52.037 0.034 0.000 0.903 150 A CB 0.293 19.251 19.000 -0.069 0.000 0.997 150 A HN 1.320 nan 8.150 nan 0.000 0.510 151 G N -2.005 106.942 108.800 0.244 0.000 2.213 151 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.236 151 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.236 151 G C 0.498 175.654 174.900 0.426 0.000 0.991 151 G CA -0.001 45.352 45.100 0.421 0.000 0.629 151 G HN 0.988 nan 8.290 nan 0.000 0.517 152 F N -1.315 118.664 119.950 0.047 0.000 2.795 152 F HA -0.006 4.519 4.527 -0.002 0.000 0.297 152 F C 1.629 177.429 175.800 -0.001 0.000 0.699 152 F CA 2.096 60.090 58.000 -0.011 0.000 1.384 152 F CB -1.296 37.687 39.000 -0.029 0.000 1.672 152 F HN 1.695 nan 8.300 nan 0.000 0.345 153 G N -1.134 107.737 108.800 0.117 0.000 2.591 153 G HA2 0.468 4.428 3.960 -0.001 0.000 0.104 153 G HA3 0.468 4.428 3.960 -0.001 0.000 0.104 153 G C 0.179 175.118 174.900 0.065 0.000 1.097 153 G CA 0.096 45.245 45.100 0.081 0.000 1.076 153 G HN 0.676 nan 8.290 nan 0.000 0.485 154 G N -0.191 108.644 108.800 0.058 0.000 2.606 154 G HA2 0.582 4.541 3.960 -0.001 0.000 0.262 154 G HA3 0.582 4.541 3.960 -0.001 0.000 0.262 154 G C -1.256 173.668 174.900 0.040 0.000 1.394 154 G CA -0.018 45.105 45.100 0.037 0.000 1.044 154 G HN 0.414 nan 8.290 nan 0.000 0.553 155 P HA -0.040 nan 4.420 nan 0.000 0.216 155 P C 2.018 179.339 177.300 0.036 0.000 1.150 155 P CA 0.866 63.957 63.100 -0.014 0.000 0.837 155 P CB 0.100 31.763 31.700 -0.060 0.000 0.786 156 L N -0.852 120.389 121.223 0.031 0.000 2.093 156 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 156 L C 1.803 178.775 176.870 0.171 0.000 1.085 156 L CA 1.593 56.480 54.840 0.079 0.000 0.755 156 L CB -1.087 40.979 42.059 0.012 0.000 0.904 156 L HN -0.052 nan 8.230 nan 0.000 0.435 157 D N 0.495 120.974 120.400 0.131 0.000 2.149 157 D HA -0.185 4.455 4.640 -0.001 0.000 0.198 157 D C 2.228 178.651 176.300 0.204 0.000 0.990 157 D CA 1.389 55.481 54.000 0.154 0.000 0.839 157 D CB -0.051 40.846 40.800 0.161 0.000 0.948 157 D HN 0.335 nan 8.370 nan 0.000 0.460 158 A N 0.055 123.000 122.820 0.208 0.000 1.929 158 A HA -0.097 4.222 4.320 -0.001 0.000 0.216 158 A C 1.945 179.650 177.584 0.203 0.000 1.176 158 A CA 0.681 52.868 52.037 0.250 0.000 0.628 158 A CB -0.916 18.115 19.000 0.052 0.000 0.816 158 A HN 0.284 nan 8.150 nan 0.000 0.444 159 F N 1.072 121.022 119.950 -0.001 0.000 2.069 159 F HA -0.202 4.326 4.527 0.001 0.000 0.298 159 F C 2.276 178.082 175.800 0.011 0.000 1.113 159 F CA 2.291 60.278 58.000 -0.022 0.000 1.214 159 F CB -0.059 38.911 39.000 -0.049 0.000 0.978 159 F HN 0.201 nan 8.300 nan 0.000 0.474 160 E N 0.227 120.470 120.200 0.073 0.000 2.072 160 E HA -0.187 4.162 4.350 -0.001 0.000 0.191 160 E C 2.444 178.994 176.600 -0.084 0.000 0.985 160 E CA 0.929 57.297 56.400 -0.053 0.000 0.801 160 E CB -0.674 29.050 29.700 0.040 0.000 0.750 160 E HN 0.388 nan 8.360 nan 0.000 0.452 161 I N 0.853 121.432 120.570 0.015 0.000 2.315 161 I HA -0.210 3.959 4.170 -0.001 0.000 0.248 161 I C 2.216 178.380 176.117 0.077 0.000 1.117 161 I CA 0.859 62.162 61.300 0.004 0.000 1.404 161 I CB -0.426 37.649 38.000 0.125 0.000 1.071 161 I HN 0.105 nan 8.210 nan 0.000 0.419 162 M N 1.032 120.732 119.600 0.168 0.000 2.086 162 M HA -0.213 4.266 4.480 -0.001 0.000 0.261 162 M C 2.104 178.386 176.300 -0.030 0.000 1.067 162 M CA 1.857 57.258 55.300 0.169 0.000 1.116 162 M CB -0.508 32.184 32.600 0.154 0.000 1.348 162 M HN -0.017 nan 8.290 nan 0.000 0.407 163 K N -0.358 119.917 120.400 -0.208 0.000 2.063 163 K HA -0.142 4.177 4.320 -0.001 0.000 0.208 163 K C 1.990 178.456 176.600 -0.224 0.000 1.048 163 K CA 1.559 57.667 56.287 -0.297 0.000 0.928 163 K CB -0.497 31.757 32.500 -0.410 0.000 0.713 163 K HN 0.486 nan 8.250 nan 0.000 0.442 164 A N 0.589 123.298 122.820 -0.185 0.000 1.898 164 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 164 A C 1.904 179.390 177.584 -0.164 0.000 1.181 164 A CA 1.219 53.139 52.037 -0.195 0.000 0.620 164 A CB -0.703 18.147 19.000 -0.251 0.000 0.819 164 A HN 0.246 nan 8.150 nan 0.000 0.442 165 Y N 0.070 120.307 120.300 -0.104 0.000 2.224 165 Y HA -0.143 4.406 4.550 -0.001 0.000 0.289 165 Y C 2.168 178.013 175.900 -0.093 0.000 1.146 165 Y CA 1.081 59.129 58.100 -0.088 0.000 1.182 165 Y CB -0.419 37.993 38.460 -0.081 0.000 0.983 165 Y HN 0.255 nan 8.280 nan 0.000 0.524 166 I N -0.265 120.311 120.570 0.010 0.000 2.202 166 I HA -0.286 3.883 4.170 -0.001 0.000 0.242 166 I C 2.080 178.117 176.117 -0.133 0.000 1.091 166 I CA 1.551 62.788 61.300 -0.105 0.000 1.368 166 I CB -0.404 37.446 38.000 -0.250 0.000 1.058 166 I HN 0.223 nan 8.210 nan 0.000 0.410 167 E N 1.102 121.189 120.200 -0.189 0.000 2.153 167 E HA -0.209 4.141 4.350 -0.001 0.000 0.194 167 E C 2.252 178.880 176.600 0.047 0.000 0.988 167 E CA 1.256 57.639 56.400 -0.029 0.000 0.811 167 E CB -0.240 29.445 29.700 -0.024 0.000 0.746 167 E HN 0.530 nan 8.360 nan 0.000 0.466 168 A N 0.595 123.430 122.820 0.024 0.000 2.067 168 A HA 0.098 4.417 4.320 -0.001 0.000 0.219 168 A C 1.856 179.494 177.584 0.088 0.000 1.158 168 A CA 1.157 53.227 52.037 0.056 0.000 0.661 168 A CB -0.353 18.681 19.000 0.057 0.000 0.801 168 A HN 0.372 nan 8.150 nan 0.000 0.452 169 G N -2.327 106.525 108.800 0.087 0.000 2.141 169 G HA2 0.207 4.166 3.960 -0.001 0.000 0.195 169 G HA3 0.207 4.166 3.960 -0.001 0.000 0.195 169 G C 0.231 175.181 174.900 0.084 0.000 1.012 169 G CA 0.167 45.320 45.100 0.088 0.000 0.696 169 G HN 1.476 nan 8.290 nan 0.000 0.508 170 A N -0.247 122.620 122.820 0.078 0.000 2.371 170 A HA 0.860 5.180 4.320 -0.001 0.000 0.257 170 A C 1.520 179.104 177.584 -0.001 0.000 1.089 170 A CA 0.878 52.926 52.037 0.019 0.000 0.794 170 A CB 0.833 19.797 19.000 -0.060 0.000 1.029 170 A HN 1.716 nan 8.150 nan 0.000 0.488 171 A N 1.981 124.790 122.820 -0.018 0.000 1.935 171 A HA 0.497 4.817 4.320 -0.001 0.000 0.214 171 A C 1.162 178.727 177.584 -0.032 0.000 1.178 171 A CA 1.340 53.374 52.037 -0.004 0.000 0.640 171 A CB -0.316 18.692 19.000 0.014 0.000 0.825 171 A HN 1.748 nan 8.150 nan 0.000 0.447 172 G N -2.075 106.666 108.800 -0.100 0.000 2.690 172 G HA2 0.530 4.490 3.960 -0.001 0.000 0.293 172 G HA3 0.530 4.490 3.960 -0.001 0.000 0.293 172 G C -1.764 173.023 174.900 -0.189 0.000 1.399 172 G CA -0.296 44.742 45.100 -0.104 0.000 0.890 172 G HN 0.456 nan 8.290 nan 0.000 0.485 173 V N 1.179 121.028 119.914 -0.109 0.000 2.777 173 V HA 0.474 4.593 4.120 -0.001 0.000 0.306 173 V C -0.843 175.211 176.094 -0.068 0.000 1.112 173 V CA -0.987 61.166 62.300 -0.244 0.000 0.917 173 V CB 1.799 33.495 31.823 -0.212 0.000 1.018 173 V HN 1.205 nan 8.190 nan 0.000 0.426 174 H N 2.241 121.197 119.070 -0.190 0.000 2.533 174 H HA 0.868 5.423 4.556 -0.001 0.000 0.343 174 H C -1.712 173.471 175.328 -0.243 0.000 1.160 174 H CA -1.211 54.851 56.048 0.023 0.000 1.218 174 H CB 1.525 31.470 29.762 0.304 0.000 1.566 174 H HN 0.374 nan 8.280 nan 0.000 0.522 175 F N 0.324 120.485 119.950 0.351 0.000 2.569 175 F HA 0.288 4.815 4.527 -0.001 0.000 0.312 175 F C -0.384 175.597 175.800 0.301 0.000 1.109 175 F CA -0.891 57.276 58.000 0.278 0.000 0.919 175 F CB 2.350 41.477 39.000 0.212 0.000 1.211 175 F HN 0.825 nan 8.300 nan 0.000 0.446 176 E N 0.532 120.890 120.200 0.264 0.000 2.244 176 E HA 0.370 4.719 4.350 -0.001 0.000 0.266 176 E C -1.130 175.216 176.600 -0.423 0.000 0.914 176 E CA -0.824 55.501 56.400 -0.124 0.000 0.794 176 E CB 2.068 31.694 29.700 -0.124 0.000 1.210 176 E HN 0.585 nan 8.360 nan 0.000 0.414 177 D N 1.352 121.355 120.400 -0.661 0.000 2.460 177 D HA -0.021 4.618 4.640 -0.001 0.000 0.229 177 D C -0.008 176.137 176.300 -0.259 0.000 1.170 177 D CA -0.195 53.453 54.000 -0.587 0.000 0.827 177 D CB -0.085 40.404 40.800 -0.518 0.000 0.973 177 D HN 0.522 nan 8.370 nan 0.000 0.496 178 Q N -0.991 118.681 119.800 -0.214 0.000 2.215 178 Q HA 0.334 4.673 4.340 -0.001 0.000 0.256 178 Q C 0.451 176.361 176.000 -0.151 0.000 0.972 178 Q CA -1.040 54.660 55.803 -0.172 0.000 0.889 178 Q CB 1.871 30.512 28.738 -0.161 0.000 1.281 178 Q HN 0.033 nan 8.270 nan 0.000 0.456 179 L N 1.759 122.884 121.223 -0.163 0.000 2.291 179 L HA 0.044 4.383 4.340 -0.001 0.000 0.214 179 L C 1.054 177.844 176.870 -0.134 0.000 1.120 179 L CA 2.236 56.988 54.840 -0.146 0.000 0.799 179 L CB -0.583 41.362 42.059 -0.189 0.000 0.925 179 L HN 1.077 nan 8.230 nan 0.000 0.446 180 A N -3.455 119.280 122.820 -0.142 0.000 2.826 180 A HA -0.220 4.099 4.320 -0.001 0.000 0.216 180 A C 1.119 178.629 177.584 -0.123 0.000 0.684 180 A CA 0.771 52.715 52.037 -0.154 0.000 1.579 180 A CB -2.104 16.764 19.000 -0.221 0.000 1.169 180 A HN 0.370 nan 8.150 nan 0.000 0.672 191 K N 0.317 120.691 120.400 -0.044 0.000 2.295 191 K HA 0.551 4.870 4.320 -0.001 0.000 0.270 191 K C -0.854 175.682 176.600 -0.108 0.000 1.011 191 K CA -0.083 56.158 56.287 -0.077 0.000 0.953 191 K CB 2.041 34.488 32.500 -0.089 0.000 0.956 191 K HN 0.174 nan 8.250 nan 0.000 0.477 192 V N 4.095 123.912 119.914 -0.161 0.000 2.487 192 V HA 0.306 4.426 4.120 -0.001 0.000 0.298 192 V C -0.118 175.833 176.094 -0.239 0.000 1.028 192 V CA -0.938 61.208 62.300 -0.257 0.000 0.860 192 V CB 1.294 32.833 31.823 -0.473 0.000 0.991 192 V HN 0.587 nan 8.190 nan 0.000 0.427 193 L N 5.290 126.390 121.223 -0.205 0.000 2.399 193 L HA 0.612 4.952 4.340 -0.001 0.000 0.266 193 L C 0.134 176.912 176.870 -0.153 0.000 1.114 193 L CA -0.475 54.269 54.840 -0.161 0.000 0.804 193 L CB 1.377 43.364 42.059 -0.120 0.000 1.146 193 L HN 0.651 nan 8.230 nan 0.000 0.451 194 I N -0.946 119.560 120.570 -0.107 0.000 2.793 194 I HA 0.565 4.734 4.170 -0.001 0.000 0.313 194 I C -2.437 173.677 176.117 -0.005 0.000 0.998 194 I CA -2.693 58.572 61.300 -0.058 0.000 1.140 194 I CB 1.193 39.170 38.000 -0.038 0.000 1.327 194 I HN 0.271 nan 8.210 nan 0.000 0.491 195 P HA 0.062 nan 4.420 nan 0.000 0.267 195 P C 0.509 177.871 177.300 0.102 0.000 1.200 195 P CA 0.083 63.209 63.100 0.042 0.000 0.772 195 P CB 0.518 32.237 31.700 0.032 0.000 0.855 196 T N 1.782 116.418 114.554 0.137 0.000 2.665 196 T HA -0.265 4.085 4.350 -0.001 0.000 0.268 196 T C 1.766 176.596 174.700 0.217 0.000 1.035 196 T CA 2.210 64.465 62.100 0.259 0.000 1.151 196 T CB -0.750 68.222 68.868 0.175 0.000 0.862 196 T HN 0.488 nan 8.240 nan 0.000 0.438 197 A N 1.477 124.362 122.820 0.108 0.000 1.917 197 A HA 0.013 4.333 4.320 -0.001 0.000 0.219 197 A C 2.668 180.257 177.584 0.009 0.000 1.182 197 A CA 2.167 54.229 52.037 0.042 0.000 0.633 197 A CB -1.214 17.800 19.000 0.024 0.000 0.819 197 A HN 0.549 nan 8.150 nan 0.000 0.448 198 A N -1.360 121.479 122.820 0.033 0.000 1.902 198 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 198 A C 2.078 179.670 177.584 0.014 0.000 1.181 198 A CA 2.176 54.222 52.037 0.016 0.000 0.623 198 A CB -0.803 18.213 19.000 0.028 0.000 0.818 198 A HN 0.744 nan 8.150 nan 0.000 0.443 199 H N -0.448 118.575 119.070 -0.079 0.000 2.428 199 H HA 0.124 4.680 4.556 -0.001 0.000 0.296 199 H C 1.637 176.804 175.328 -0.269 0.000 1.062 199 H CA 1.364 57.297 56.048 -0.192 0.000 1.350 199 H CB -0.229 29.357 29.762 -0.293 0.000 1.403 199 H HN 0.429 nan 8.280 nan 0.000 0.533 200 I N -0.254 120.171 120.570 -0.242 0.000 2.286 200 I HA -0.244 3.926 4.170 -0.001 0.000 0.248 200 I C 2.566 178.460 176.117 -0.373 0.000 1.115 200 I CA 1.002 62.085 61.300 -0.362 0.000 1.392 200 I CB -0.218 37.591 38.000 -0.319 0.000 1.065 200 I HN 0.209 nan 8.210 nan 0.000 0.418 201 R N 0.660 121.013 120.500 -0.245 0.000 2.073 201 R HA -0.162 4.177 4.340 -0.001 0.000 0.234 201 R C 2.186 178.354 176.300 -0.219 0.000 1.134 201 R CA 1.658 57.640 56.100 -0.197 0.000 0.952 201 R CB -0.318 29.910 30.300 -0.119 0.000 0.850 201 R HN 0.405 nan 8.270 nan 0.000 0.433 202 N N 0.792 119.347 118.700 -0.242 0.000 2.069 202 N HA -0.168 4.571 4.740 -0.001 0.000 0.191 202 N C 1.925 177.144 175.510 -0.484 0.000 1.031 202 N CA 1.215 54.087 53.050 -0.295 0.000 0.852 202 N CB -0.331 38.032 38.487 -0.206 0.000 1.018 202 N HN 0.196 nan 8.380 nan 0.000 0.423 203 L N 0.976 121.870 121.223 -0.548 0.000 2.042 203 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 203 L C 1.814 178.515 176.870 -0.281 0.000 1.076 203 L CA 1.254 55.809 54.840 -0.475 0.000 0.749 203 L CB -0.567 41.257 42.059 -0.392 0.000 0.893 203 L HN 0.228 nan 8.230 nan 0.000 0.432 204 N N -0.293 118.268 118.700 -0.230 0.000 2.166 204 N HA -0.167 4.572 4.740 -0.001 0.000 0.186 204 N C 1.938 177.407 175.510 -0.068 0.000 1.019 204 N CA 1.001 53.989 53.050 -0.104 0.000 0.856 204 N CB -0.176 38.239 38.487 -0.121 0.000 0.993 204 N HN 0.333 nan 8.380 nan 0.000 0.426 205 A N 1.160 123.908 122.820 -0.120 0.000 1.908 205 A HA -0.071 4.248 4.320 -0.001 0.000 0.218 205 A C 2.318 179.909 177.584 0.011 0.000 1.181 205 A CA 1.782 53.801 52.037 -0.030 0.000 0.627 205 A CB -0.912 18.067 19.000 -0.035 0.000 0.818 205 A HN 0.353 nan 8.150 nan 0.000 0.445 206 A N -0.448 122.262 122.820 -0.184 0.000 1.902 206 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 206 A C 2.192 179.742 177.584 -0.056 0.000 1.181 206 A CA 2.046 53.974 52.037 -0.181 0.000 0.623 206 A CB -0.409 18.295 19.000 -0.492 0.000 0.818 206 A HN 0.482 nan 8.150 nan 0.000 0.443 207 R N -0.588 119.887 120.500 -0.042 0.000 2.075 207 R HA -0.050 4.289 4.340 -0.001 0.000 0.232 207 R C 1.899 178.213 176.300 0.022 0.000 1.126 207 R CA 1.504 57.610 56.100 0.010 0.000 0.963 207 R CB -0.763 29.553 30.300 0.027 0.000 0.858 207 R HN 0.408 nan 8.270 nan 0.000 0.435 208 L N 0.327 121.546 121.223 -0.007 0.000 2.042 208 L HA -0.041 4.299 4.340 -0.001 0.000 0.210 208 L C 2.125 179.013 176.870 0.030 0.000 1.076 208 L CA 2.237 56.972 54.840 -0.175 0.000 0.749 208 L CB -0.981 40.893 42.059 -0.309 0.000 0.893 208 L HN 0.286 nan 8.230 nan 0.000 0.432 209 A N -0.406 122.461 122.820 0.078 0.000 1.873 209 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 209 A C 2.477 179.982 177.584 -0.132 0.000 1.193 209 A CA 2.342 54.264 52.037 -0.192 0.000 0.629 209 A CB -1.373 17.380 19.000 -0.412 0.000 0.826 209 A HN 0.600 nan 8.150 nan 0.000 0.447 210 A N -0.187 122.594 122.820 -0.065 0.000 1.908 210 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 210 A C 1.785 179.370 177.584 0.001 0.000 1.181 210 A CA 2.058 54.077 52.037 -0.030 0.000 0.627 210 A CB -0.702 18.307 19.000 0.015 0.000 0.818 210 A HN 0.488 nan 8.150 nan 0.000 0.445 211 D N -0.428 119.978 120.400 0.010 0.000 2.117 211 D HA -0.103 4.537 4.640 -0.001 0.000 0.197 211 D C 1.987 178.326 176.300 0.065 0.000 0.987 211 D CA 1.388 55.419 54.000 0.052 0.000 0.829 211 D CB -0.482 40.385 40.800 0.112 0.000 0.961 211 D HN 0.197 nan 8.370 nan 0.000 0.460 212 V N 0.933 120.871 119.914 0.040 0.000 2.515 212 V HA -0.180 3.939 4.120 -0.001 0.000 0.250 212 V C 2.147 178.271 176.094 0.049 0.000 1.058 212 V CA 1.062 63.395 62.300 0.055 0.000 1.064 212 V CB -0.238 31.640 31.823 0.091 0.000 0.675 212 V HN 0.229 nan 8.190 nan 0.000 0.461 213 M N -0.558 119.042 119.600 -0.000 0.000 2.562 213 M HA 0.213 4.692 4.480 -0.001 0.000 0.257 213 M C 1.713 178.109 176.300 0.159 0.000 1.099 213 M CA 1.118 56.431 55.300 0.020 0.000 1.099 213 M CB -1.118 31.338 32.600 -0.239 0.000 1.427 213 M HN 0.508 nan 8.290 nan 0.000 0.489 214 G N 2.482 111.348 108.800 0.110 0.000 2.221 214 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.265 214 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.265 214 G C 0.168 175.144 174.900 0.126 0.000 1.041 214 G CA 0.643 45.816 45.100 0.123 0.000 0.807 214 G HN 0.592 nan 8.290 nan 0.000 0.502 215 T N -2.396 112.218 114.554 0.101 0.000 2.863 215 T HA 0.744 5.093 4.350 -0.001 0.000 0.285 215 T C -2.505 172.246 174.700 0.085 0.000 1.009 215 T CA -1.697 60.455 62.100 0.087 0.000 0.989 215 T CB 3.328 72.236 68.868 0.066 0.000 1.004 215 T HN 0.003 nan 8.240 nan 0.000 0.455 216 P HA 0.220 nan 4.420 nan 0.000 0.218 216 P C -0.120 177.176 177.300 -0.006 0.000 1.826 216 P CA -0.341 62.779 63.100 0.034 0.000 0.946 216 P CB -0.838 30.771 31.700 -0.152 0.000 1.728 217 T N 1.818 116.396 114.554 0.040 0.000 2.934 217 T HA 0.084 4.433 4.350 -0.001 0.000 0.306 217 T C 0.666 175.403 174.700 0.061 0.000 1.042 217 T CA 0.092 62.215 62.100 0.039 0.000 1.145 217 T CB 0.419 69.308 68.868 0.036 0.000 0.982 217 T HN 0.051 nan 8.240 nan 0.000 0.544 218 L N 3.512 124.774 121.223 0.064 0.000 2.349 218 L HA 0.423 4.762 4.340 -0.001 0.000 0.275 218 L C 0.317 177.261 176.870 0.124 0.000 1.115 218 L CA -0.069 54.834 54.840 0.105 0.000 0.820 218 L CB 0.615 42.739 42.059 0.108 0.000 1.135 218 L HN 0.618 nan 8.230 nan 0.000 0.445 219 I N 3.357 124.028 120.570 0.169 0.000 2.362 219 I HA 0.290 4.459 4.170 -0.001 0.000 0.289 219 I C -0.280 175.988 176.117 0.252 0.000 0.994 219 I CA -0.623 60.813 61.300 0.226 0.000 1.158 219 I CB 2.071 40.183 38.000 0.185 0.000 1.315 219 I HN 0.186 nan 8.210 nan 0.000 0.451 220 V N 5.880 125.982 119.914 0.313 0.000 2.394 220 V HA 0.541 4.660 4.120 -0.001 0.000 0.282 220 V C 0.471 176.833 176.094 0.446 0.000 1.031 220 V CA -0.567 61.953 62.300 0.367 0.000 0.881 220 V CB 1.426 33.484 31.823 0.391 0.000 0.982 220 V HN 0.811 nan 8.190 nan 0.000 0.451 221 A N 5.776 128.840 122.820 0.405 0.000 2.274 221 A HA 0.727 5.047 4.320 -0.001 0.000 0.309 221 A C 0.037 177.879 177.584 0.430 0.000 1.226 221 A CA -0.563 51.723 52.037 0.414 0.000 0.853 221 A CB 0.447 19.647 19.000 0.333 0.000 1.146 221 A HN 0.847 nan 8.150 nan 0.000 0.518 222 R N 1.796 122.480 120.500 0.307 0.000 2.445 222 R HA 0.557 4.896 4.340 -0.001 0.000 0.308 222 R C -0.942 175.302 176.300 -0.093 0.000 0.961 222 R CA -0.139 55.944 56.100 -0.029 0.000 0.862 222 R CB 1.500 31.555 30.300 -0.408 0.000 1.144 222 R HN 0.642 nan 8.270 nan 0.000 0.447 223 T N 1.523 116.004 114.554 -0.122 0.000 2.823 223 T HA 0.240 4.590 4.350 -0.001 0.000 0.279 223 T C -0.387 174.157 174.700 -0.260 0.000 0.998 223 T CA -0.581 61.462 62.100 -0.095 0.000 0.994 223 T CB 1.000 69.898 68.868 0.049 0.000 0.960 223 T HN 0.610 nan 8.240 nan 0.000 0.448 224 D N 3.769 124.030 120.400 -0.231 0.000 2.615 224 D HA 0.265 4.904 4.640 -0.001 0.000 0.236 224 D C 1.214 177.401 176.300 -0.188 0.000 1.233 224 D CA -0.064 53.796 54.000 -0.234 0.000 0.829 224 D CB 0.735 41.406 40.800 -0.216 0.000 1.024 224 D HN 0.621 nan 8.370 nan 0.000 0.490 225 A N 0.429 123.139 122.820 -0.184 0.000 2.123 225 A HA -0.074 4.246 4.320 -0.001 0.000 0.214 225 A C 1.984 179.464 177.584 -0.174 0.000 1.152 225 A CA 0.387 52.315 52.037 -0.182 0.000 0.728 225 A CB -0.011 18.864 19.000 -0.208 0.000 0.814 225 A HN 0.157 nan 8.150 nan 0.000 0.464 226 E N 0.060 120.154 120.200 -0.176 0.000 2.085 226 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 226 E C 1.786 178.314 176.600 -0.119 0.000 0.994 226 E CA 1.420 57.730 56.400 -0.151 0.000 0.801 226 E CB -0.095 29.502 29.700 -0.172 0.000 0.743 226 E HN 0.570 nan 8.360 nan 0.000 0.453 227 A N 0.248 122.996 122.820 -0.120 0.000 2.127 227 A HA 0.470 4.789 4.320 -0.001 0.000 0.204 227 A C 1.034 178.570 177.584 -0.080 0.000 1.243 227 A CA 0.398 52.380 52.037 -0.091 0.000 0.887 227 A CB 0.246 19.193 19.000 -0.088 0.000 0.933 227 A HN 0.236 nan 8.150 nan 0.000 0.479 228 A N 0.690 123.451 122.820 -0.097 0.000 2.522 228 A HA 0.394 4.714 4.320 -0.001 0.000 0.256 228 A C 0.546 178.090 177.584 -0.067 0.000 1.086 228 A CA 0.140 52.124 52.037 -0.088 0.000 0.763 228 A CB -0.096 18.837 19.000 -0.111 0.000 1.024 228 A HN 0.377 nan 8.150 nan 0.000 0.502 229 K N 1.818 122.192 120.400 -0.043 0.000 2.397 229 K HA 0.370 4.689 4.320 -0.001 0.000 0.202 229 K C -0.635 175.962 176.600 -0.005 0.000 1.022 229 K CA 0.249 56.525 56.287 -0.018 0.000 1.141 229 K CB 0.079 32.576 32.500 -0.005 0.000 0.857 229 K HN 0.695 nan 8.250 nan 0.000 0.514 230 L N 0.903 122.109 121.223 -0.028 0.000 2.371 230 L HA 0.570 4.910 4.340 -0.001 0.000 0.262 230 L C -1.395 175.430 176.870 -0.076 0.000 1.006 230 L CA -1.364 53.464 54.840 -0.019 0.000 0.818 230 L CB 1.880 43.930 42.059 -0.014 0.000 1.354 230 L HN -0.137 nan 8.230 nan 0.000 0.415 231 L N 0.094 121.296 121.223 -0.035 0.000 2.455 231 L HA 0.444 4.783 4.340 -0.001 0.000 0.264 231 L C 0.838 177.706 176.870 -0.003 0.000 0.968 231 L CA -0.034 54.778 54.840 -0.046 0.000 0.827 231 L CB 2.145 44.216 42.059 0.019 0.000 1.317 231 L HN 0.766 nan 8.230 nan 0.000 0.407 232 T N -0.141 114.348 114.554 -0.109 0.000 2.708 232 T HA 0.037 4.386 4.350 -0.001 0.000 0.266 232 T C 0.752 175.651 174.700 0.331 0.000 1.037 232 T CA 1.178 63.289 62.100 0.020 0.000 1.146 232 T CB -0.290 68.556 68.868 -0.036 0.000 0.865 232 T HN 0.589 nan 8.240 nan 0.000 0.435 233 S N 1.084 116.900 115.700 0.194 0.000 2.543 233 S HA 0.366 4.835 4.470 -0.001 0.000 0.271 233 S C -0.835 173.663 174.600 -0.171 0.000 1.148 233 S CA -0.504 57.775 58.200 0.132 0.000 0.914 233 S CB 1.747 65.023 63.200 0.126 0.000 1.096 233 S HN 0.465 nan 8.310 nan 0.000 0.471 234 D N 3.722 123.779 120.400 -0.573 0.000 2.325 234 D HA -0.010 4.629 4.640 -0.001 0.000 0.234 234 D C 1.355 177.553 176.300 -0.171 0.000 1.122 234 D CA -0.214 53.503 54.000 -0.472 0.000 0.850 234 D CB -0.145 40.208 40.800 -0.745 0.000 0.921 234 D HN 0.445 nan 8.370 nan 0.000 0.513 235 I N 0.896 121.411 120.570 -0.092 0.000 2.423 235 I HA -0.143 4.026 4.170 -0.001 0.000 0.254 235 I C 0.213 176.327 176.117 -0.004 0.000 1.151 235 I CA 0.799 62.086 61.300 -0.021 0.000 1.421 235 I CB -0.221 37.784 38.000 0.008 0.000 1.079 235 I HN -0.086 nan 8.210 nan 0.000 0.431 236 D N 0.176 120.574 120.400 -0.004 0.000 2.232 236 D HA 0.040 4.679 4.640 -0.001 0.000 0.242 236 D C 0.915 177.233 176.300 0.029 0.000 1.093 236 D CA -0.054 53.959 54.000 0.021 0.000 0.845 236 D CB 1.415 42.236 40.800 0.035 0.000 1.124 236 D HN 0.234 nan 8.370 nan 0.000 0.467 237 E N 2.549 122.770 120.200 0.035 0.000 2.204 237 E HA -0.151 4.198 4.350 -0.001 0.000 0.195 237 E C 1.454 178.086 176.600 0.052 0.000 0.990 237 E CA 0.803 57.226 56.400 0.038 0.000 0.821 237 E CB 0.348 30.067 29.700 0.031 0.000 0.750 237 E HN 0.396 nan 8.360 nan 0.000 0.477 238 R N 0.201 120.741 120.500 0.068 0.000 2.189 238 R HA -0.076 4.263 4.340 -0.001 0.000 0.223 238 R C 1.153 177.550 176.300 0.161 0.000 1.092 238 R CA 1.201 57.360 56.100 0.099 0.000 0.989 238 R CB 0.165 30.521 30.300 0.093 0.000 0.876 238 R HN 0.177 nan 8.270 nan 0.000 0.457 239 D N -0.102 120.377 120.400 0.132 0.000 2.327 239 D HA -0.050 4.590 4.640 -0.001 0.000 0.205 239 D C 1.569 177.969 176.300 0.167 0.000 0.989 239 D CA 0.479 54.590 54.000 0.185 0.000 0.873 239 D CB 0.138 40.983 40.800 0.075 0.000 0.955 239 D HN 0.209 nan 8.370 nan 0.000 0.515 240 Q N 0.450 120.298 119.800 0.079 0.000 2.135 240 Q HA -0.113 4.226 4.340 -0.001 0.000 0.204 240 Q C -0.716 175.298 176.000 0.024 0.000 0.981 240 Q CA 1.339 57.183 55.803 0.068 0.000 0.856 240 Q CB -0.724 28.088 28.738 0.125 0.000 0.902 240 Q HN 0.254 nan 8.270 nan 0.000 0.425 241 P HA -0.164 nan 4.420 nan 0.000 0.220 241 P C 0.129 177.134 177.300 -0.492 0.000 1.144 241 P CA 1.244 64.137 63.100 -0.345 0.000 0.800 241 P CB 0.004 31.345 31.700 -0.598 0.000 0.772 242 F N -2.546 117.394 119.950 -0.017 0.000 2.695 242 F HA 0.090 4.616 4.527 -0.001 0.000 0.303 242 F C 0.920 176.678 175.800 -0.071 0.000 1.091 242 F CA -0.145 57.835 58.000 -0.033 0.000 1.300 242 F CB -0.348 38.633 39.000 -0.033 0.000 1.071 242 F HN -0.392 nan 8.300 nan 0.000 0.578 243 V N 1.501 121.396 119.914 -0.032 0.000 2.455 243 V HA -0.007 4.112 4.120 -0.001 0.000 0.273 243 V C 0.041 176.009 176.094 -0.209 0.000 1.045 243 V CA -0.527 61.633 62.300 -0.233 0.000 0.976 243 V CB 0.695 32.117 31.823 -0.667 0.000 0.993 243 V HN 0.028 nan 8.190 nan 0.000 0.475 244 D N 4.240 124.578 120.400 -0.103 0.000 2.508 244 D HA 0.070 4.709 4.640 -0.001 0.000 0.224 244 D C 0.719 177.016 176.300 -0.004 0.000 1.171 244 D CA -0.058 53.932 54.000 -0.016 0.000 1.006 244 D CB 0.085 40.897 40.800 0.019 0.000 1.073 244 D HN 0.521 nan 8.370 nan 0.000 0.513 245 Y N 1.344 121.696 120.300 0.088 0.000 2.403 245 Y HA -0.123 4.426 4.550 -0.002 0.000 0.291 245 Y C 1.834 177.778 175.900 0.074 0.000 1.143 245 Y CA 1.045 59.206 58.100 0.102 0.000 1.257 245 Y CB 0.067 38.574 38.460 0.078 0.000 0.984 245 Y HN 0.485 nan 8.280 nan 0.000 0.550 246 E N -0.835 119.477 120.200 0.187 0.000 2.502 246 E HA 0.087 4.436 4.350 -0.001 0.000 0.194 246 E C 1.967 178.614 176.600 0.079 0.000 1.062 246 E CA 0.511 56.982 56.400 0.118 0.000 0.867 246 E CB 0.035 29.789 29.700 0.089 0.000 0.888 246 E HN 0.441 nan 8.360 nan 0.000 0.510 247 A N 1.583 124.447 122.820 0.072 0.000 1.903 247 A HA 0.151 4.471 4.320 -0.001 0.000 0.213 247 A C 1.922 179.520 177.584 0.024 0.000 1.185 247 A CA 1.327 53.389 52.037 0.041 0.000 0.628 247 A CB -0.299 18.720 19.000 0.033 0.000 0.830 247 A HN 0.323 nan 8.150 nan 0.000 0.446 248 G N -0.761 108.050 108.800 0.017 0.000 2.583 248 G HA2 0.365 4.325 3.960 -0.001 0.000 0.214 248 G HA3 0.365 4.325 3.960 -0.001 0.000 0.214 248 G C 0.409 175.285 174.900 -0.041 0.000 2.072 248 G CA -0.496 44.621 45.100 0.029 0.000 0.745 248 G HN 0.348 nan 8.290 nan 0.000 0.762 249 R N 0.588 121.019 120.500 -0.115 0.000 2.615 249 R HA 0.449 4.788 4.340 -0.001 0.000 0.270 249 R C 0.441 176.661 176.300 -0.133 0.000 1.081 249 R CA 0.187 56.152 56.100 -0.225 0.000 1.154 249 R CB 0.854 30.946 30.300 -0.348 0.000 1.063 249 R HN 0.545 nan 8.270 nan 0.000 0.519 250 T N -2.082 112.391 114.554 -0.135 0.000 2.897 250 T HA 0.338 4.687 4.350 -0.001 0.000 0.278 250 T C 1.343 175.949 174.700 -0.157 0.000 0.981 250 T CA -0.334 61.703 62.100 -0.105 0.000 0.973 250 T CB 1.576 70.410 68.868 -0.055 0.000 1.092 250 T HN 0.565 nan 8.240 nan 0.000 0.543 251 A N 0.540 123.281 122.820 -0.133 0.000 1.948 251 A HA -0.112 4.207 4.320 -0.001 0.000 0.220 251 A C 1.968 179.421 177.584 -0.217 0.000 1.177 251 A CA 1.970 53.922 52.037 -0.142 0.000 0.636 251 A CB -1.107 17.832 19.000 -0.103 0.000 0.815 251 A HN 0.927 nan 8.150 nan 0.000 0.449 252 E N -1.478 118.522 120.200 -0.332 0.000 2.427 252 E HA 0.300 4.649 4.350 -0.001 0.000 0.196 252 E C 1.244 177.434 176.600 -0.683 0.000 1.028 252 E CA 0.724 56.782 56.400 -0.570 0.000 0.864 252 E CB -0.255 28.916 29.700 -0.881 0.000 0.813 252 E HN 0.849 nan 8.360 nan 0.000 0.514 253 G N -0.055 108.463 108.800 -0.470 0.000 2.131 253 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.223 253 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.223 253 G C -0.241 174.515 174.900 -0.240 0.000 0.990 253 G CA -0.358 44.543 45.100 -0.331 0.000 0.671 253 G HN 0.114 nan 8.290 nan 0.000 0.521 254 F N 0.165 120.031 119.950 -0.140 0.000 2.371 254 F HA 0.684 5.210 4.527 -0.002 0.000 0.329 254 F C 0.877 176.560 175.800 -0.195 0.000 1.107 254 F CA -1.813 56.134 58.000 -0.088 0.000 1.137 254 F CB 0.313 39.302 39.000 -0.018 0.000 1.214 254 F HN 0.059 nan 8.300 nan 0.000 0.536 255 Y N 0.518 120.926 120.300 0.180 0.000 2.299 255 Y HA 0.296 4.845 4.550 -0.002 0.000 0.326 255 Y C 0.430 176.344 175.900 0.023 0.000 1.164 255 Y CA -0.440 57.688 58.100 0.047 0.000 1.234 255 Y CB 0.584 39.029 38.460 -0.026 0.000 1.219 255 Y HN 0.482 nan 8.280 nan 0.000 0.497 256 Q N 1.632 121.502 119.800 0.117 0.000 2.286 256 Q HA 0.535 4.874 4.340 -0.001 0.000 0.257 256 Q C -1.290 174.738 176.000 0.047 0.000 0.941 256 Q CA -0.293 55.549 55.803 0.065 0.000 0.912 256 Q CB 1.193 29.954 28.738 0.038 0.000 1.192 256 Q HN 0.588 nan 8.270 nan 0.000 0.410 257 V N 3.471 123.408 119.914 0.039 0.000 2.962 257 V HA 0.363 4.483 4.120 -0.001 0.000 0.313 257 V C -1.069 175.054 176.094 0.049 0.000 1.099 257 V CA -0.906 61.419 62.300 0.041 0.000 0.971 257 V CB 2.233 34.073 31.823 0.028 0.000 1.028 257 V HN 0.712 nan 8.190 nan 0.000 0.430 258 K N 4.856 125.317 120.400 0.102 0.000 2.310 258 K HA 0.248 4.567 4.320 -0.001 0.000 0.290 258 K C 0.040 176.681 176.600 0.068 0.000 1.077 258 K CA -0.410 55.945 56.287 0.113 0.000 0.922 258 K CB 0.319 32.935 32.500 0.194 0.000 1.057 258 K HN 0.859 nan 8.250 nan 0.000 0.479 259 N N 3.140 121.846 118.700 0.010 0.000 2.418 259 N HA 0.505 5.245 4.740 -0.001 0.000 0.283 259 N C 0.373 175.857 175.510 -0.043 0.000 1.267 259 N CA 0.347 53.368 53.050 -0.048 0.000 0.975 259 N CB 0.564 39.019 38.487 -0.053 0.000 1.167 259 N HN 0.712 nan 8.380 nan 0.000 0.581 260 G N -0.979 107.776 108.800 -0.076 0.000 2.409 260 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.421 260 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.421 260 G C 0.284 175.144 174.900 -0.067 0.000 1.259 260 G CA -0.145 44.922 45.100 -0.055 0.000 1.011 260 G HN 0.736 nan 8.290 nan 0.000 0.497 261 I N 0.460 121.018 120.570 -0.019 0.000 2.361 261 I HA 0.021 4.190 4.170 -0.001 0.000 0.251 261 I C 2.323 178.467 176.117 0.045 0.000 1.133 261 I CA 2.526 63.839 61.300 0.021 0.000 1.413 261 I CB -0.108 37.932 38.000 0.066 0.000 1.073 261 I HN 0.700 nan 8.210 nan 0.000 0.424 262 E N 0.876 121.100 120.200 0.040 0.000 2.047 262 E HA -0.138 4.211 4.350 -0.001 0.000 0.191 262 E C -0.762 175.803 176.600 -0.059 0.000 0.987 262 E CA 1.474 57.933 56.400 0.098 0.000 0.799 262 E CB -0.820 29.030 29.700 0.250 0.000 0.752 262 E HN 0.505 nan 8.360 nan 0.000 0.449 263 P HA -0.088 nan 4.420 nan 0.000 0.221 263 P C 0.951 178.026 177.300 -0.375 0.000 1.150 263 P CA 0.949 63.487 63.100 -0.937 0.000 0.800 263 P CB 0.033 30.959 31.700 -1.289 0.000 0.787 264 C N -0.272 118.912 119.300 -0.194 0.000 2.413 264 C HA -0.101 4.358 4.460 -0.001 0.000 0.276 264 C C 2.908 177.988 174.990 0.150 0.000 1.236 264 C CA 0.557 59.554 59.018 -0.035 0.000 1.735 264 C CB -1.680 26.039 27.740 -0.036 0.000 2.031 264 C HN 0.156 nan 8.230 nan 0.000 0.474 265 I N 1.206 121.873 120.570 0.162 0.000 2.179 265 I HA -0.202 3.968 4.170 -0.001 0.000 0.242 265 I C 2.765 178.889 176.117 0.010 0.000 1.088 265 I CA 1.653 63.017 61.300 0.107 0.000 1.357 265 I CB -0.584 37.461 38.000 0.076 0.000 1.051 265 I HN 0.276 nan 8.210 nan 0.000 0.409 266 A N 0.799 123.620 122.820 0.003 0.000 1.908 266 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 266 A C 2.387 179.904 177.584 -0.110 0.000 1.181 266 A CA 1.630 53.669 52.037 0.004 0.000 0.627 266 A CB -0.584 18.489 19.000 0.122 0.000 0.818 266 A HN 0.322 nan 8.150 nan 0.000 0.445 267 R N -0.654 119.708 120.500 -0.230 0.000 2.075 267 R HA -0.008 4.331 4.340 -0.001 0.000 0.232 267 R C 2.525 178.366 176.300 -0.766 0.000 1.126 267 R CA 1.085 56.843 56.100 -0.571 0.000 0.963 267 R CB -0.472 29.508 30.300 -0.534 0.000 0.858 267 R HN 0.506 nan 8.270 nan 0.000 0.435 268 A N 1.433 124.093 122.820 -0.268 0.000 1.883 268 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 268 A C 2.160 179.708 177.584 -0.060 0.000 1.186 268 A CA 1.382 53.394 52.037 -0.042 0.000 0.624 268 A CB -0.571 18.521 19.000 0.153 0.000 0.822 268 A HN 0.193 nan 8.150 nan 0.000 0.444 269 I N -0.334 120.204 120.570 -0.053 0.000 2.226 269 I HA -0.299 3.871 4.170 -0.001 0.000 0.245 269 I C 2.947 179.109 176.117 0.075 0.000 1.100 269 I CA 1.116 62.450 61.300 0.056 0.000 1.374 269 I CB -0.307 37.742 38.000 0.082 0.000 1.057 269 I HN 0.372 nan 8.210 nan 0.000 0.413 270 A N 0.090 122.909 122.820 -0.003 0.000 1.972 270 A HA -0.202 4.117 4.320 -0.001 0.000 0.219 270 A C 2.006 179.763 177.584 0.287 0.000 1.169 270 A CA 1.487 53.583 52.037 0.098 0.000 0.635 270 A CB -0.706 18.313 19.000 0.031 0.000 0.810 270 A HN 0.432 nan 8.150 nan 0.000 0.446 271 Y N -0.522 119.883 120.300 0.175 0.000 2.475 271 Y HA 0.248 4.798 4.550 -0.001 0.000 0.289 271 Y C 2.740 178.705 175.900 0.108 0.000 1.121 271 Y CA -0.394 57.833 58.100 0.212 0.000 1.257 271 Y CB -1.268 37.316 38.460 0.206 0.000 1.026 271 Y HN 0.313 nan 8.280 nan 0.000 0.555 272 A N 1.292 124.148 122.820 0.060 0.000 1.903 272 A HA -0.201 4.118 4.320 -0.001 0.000 0.219 272 A C -0.108 177.326 177.584 -0.249 0.000 1.191 272 A CA 1.988 53.895 52.037 -0.216 0.000 0.638 272 A CB -1.822 16.694 19.000 -0.807 0.000 0.823 272 A HN 0.288 nan 8.150 nan 0.000 0.451 273 P HA -0.066 nan 4.420 nan 0.000 0.230 273 P C 0.081 177.041 177.300 -0.566 0.000 1.158 273 P CA 0.903 63.702 63.100 -0.500 0.000 0.769 273 P CB -0.129 31.122 31.700 -0.749 0.000 0.807 274 Y N -1.239 119.072 120.300 0.018 0.000 2.555 274 Y HA 0.231 4.781 4.550 -0.000 0.000 0.259 274 Y C 1.284 177.186 175.900 0.003 0.000 1.179 274 Y CA -0.765 57.331 58.100 -0.008 0.000 1.230 274 Y CB -0.428 38.013 38.460 -0.031 0.000 1.146 274 Y HN 0.088 nan 8.280 nan 0.000 0.526 275 C N -3.421 115.957 119.300 0.130 0.000 3.291 275 C HA 0.500 4.959 4.460 -0.001 0.000 0.316 275 C C 0.566 175.655 174.990 0.165 0.000 1.391 275 C CA -0.773 58.339 59.018 0.156 0.000 1.394 275 C CB 1.845 29.703 27.740 0.197 0.000 1.744 275 C HN 0.224 nan 8.230 nan 0.000 0.461 276 D N 0.180 120.703 120.400 0.205 0.000 2.338 276 D HA 0.253 4.893 4.640 -0.001 0.000 0.208 276 D C -0.023 176.419 176.300 0.236 0.000 0.997 276 D CA 1.078 55.231 54.000 0.255 0.000 0.880 276 D CB 0.367 41.352 40.800 0.309 0.000 0.980 276 D HN 0.445 nan 8.370 nan 0.000 0.509 277 L N 0.292 121.653 121.223 0.230 0.000 2.393 277 L HA 0.456 4.795 4.340 -0.001 0.000 0.260 277 L C -0.650 176.402 176.870 0.303 0.000 1.002 277 L CA -0.593 54.391 54.840 0.240 0.000 0.818 277 L CB 2.906 45.106 42.059 0.234 0.000 1.369 277 L HN -0.256 nan 8.230 nan 0.000 0.412 278 I N 0.859 121.628 120.570 0.330 0.000 2.474 278 I HA 0.433 4.602 4.170 -0.001 0.000 0.294 278 I C -1.602 174.850 176.117 0.558 0.000 1.005 278 I CA -0.358 61.191 61.300 0.416 0.000 1.113 278 I CB 1.960 40.165 38.000 0.341 0.000 1.289 278 I HN 0.581 nan 8.210 nan 0.000 0.436 279 W N 8.889 130.379 121.300 0.317 0.000 2.830 279 W HA 0.478 5.137 4.660 -0.001 0.000 0.335 279 W C -1.616 174.950 176.519 0.079 0.000 1.043 279 W CA -1.672 55.809 57.345 0.227 0.000 1.239 279 W CB 1.474 31.058 29.460 0.208 0.000 1.378 279 W HN 0.318 nan 8.180 nan 0.000 0.456 280 M N 5.855 125.492 119.600 0.061 0.000 2.069 280 M HA 0.192 4.672 4.480 -0.001 0.000 0.349 280 M C 0.168 176.243 176.300 -0.374 0.000 1.194 280 M CA -0.441 54.615 55.300 -0.406 0.000 1.081 280 M CB 0.607 32.544 32.600 -1.104 0.000 1.500 280 M HN 0.581 nan 8.290 nan 0.000 0.438 281 E N 3.592 123.443 120.200 -0.582 0.000 2.480 281 E HA 0.049 4.398 4.350 -0.001 0.000 0.258 281 E C -1.189 175.235 176.600 -0.294 0.000 0.984 281 E CA 0.717 56.843 56.400 -0.455 0.000 0.930 281 E CB 0.627 30.009 29.700 -0.530 0.000 0.936 281 E HN 0.612 nan 8.360 nan 0.000 0.466 282 T N 2.956 117.364 114.554 -0.244 0.000 2.879 282 T HA 0.288 4.637 4.350 -0.001 0.000 0.290 282 T C 0.718 175.287 174.700 -0.218 0.000 0.993 282 T CA -0.011 61.935 62.100 -0.257 0.000 0.975 282 T CB 0.765 69.443 68.868 -0.317 0.000 0.981 282 T HN 0.500 nan 8.240 nan 0.000 0.439 283 S N 3.916 119.508 115.700 -0.179 0.000 2.470 283 S HA 0.227 4.696 4.470 -0.001 0.000 0.225 283 S C 0.729 175.200 174.600 -0.215 0.000 1.006 283 S CA 0.251 58.362 58.200 -0.148 0.000 0.934 283 S CB -0.054 63.090 63.200 -0.094 0.000 0.778 283 S HN 0.588 nan 8.310 nan 0.000 0.517 284 K N 2.511 122.743 120.400 -0.281 0.000 2.575 284 K HA 0.413 4.732 4.320 -0.001 0.000 0.236 284 K C -3.169 173.106 176.600 -0.543 0.000 0.976 284 K CA -2.490 53.529 56.287 -0.447 0.000 0.985 284 K CB 1.360 33.724 32.500 -0.227 0.000 1.198 284 K HN 0.053 nan 8.250 nan 0.000 0.464 285 P HA -0.033 nan 4.420 nan 0.000 0.260 285 P C -1.279 175.843 177.300 -0.296 0.000 1.185 285 P CA 0.337 63.120 63.100 -0.528 0.000 0.763 285 P CB 0.433 31.431 31.700 -1.170 0.000 0.776 286 D N 2.423 122.850 120.400 0.045 0.000 2.613 286 D HA 0.135 4.774 4.640 -0.001 0.000 0.230 286 D C 0.772 177.076 176.300 0.007 0.000 1.365 286 D CA -0.419 53.600 54.000 0.032 0.000 0.976 286 D CB 0.711 41.488 40.800 -0.038 0.000 1.415 286 D HN 0.020 nan 8.370 nan 0.000 0.589 287 L N 2.474 123.669 121.223 -0.046 0.000 2.079 287 L HA -0.094 4.245 4.340 -0.001 0.000 0.210 287 L C 2.400 179.211 176.870 -0.098 0.000 1.081 287 L CA 1.621 56.332 54.840 -0.215 0.000 0.752 287 L CB -0.416 41.495 42.059 -0.247 0.000 0.896 287 L HN 0.551 nan 8.230 nan 0.000 0.433 288 A N -0.597 122.201 122.820 -0.036 0.000 1.873 288 A HA -0.265 4.054 4.320 -0.001 0.000 0.215 288 A C 2.277 179.875 177.584 0.024 0.000 1.186 288 A CA 1.676 53.710 52.037 -0.004 0.000 0.616 288 A CB -0.578 18.424 19.000 0.003 0.000 0.823 288 A HN 0.456 nan 8.150 nan 0.000 0.442 289 Q N -0.541 119.274 119.800 0.025 0.000 2.096 289 Q HA -0.173 4.167 4.340 -0.001 0.000 0.204 289 Q C 2.199 178.269 176.000 0.117 0.000 0.982 289 Q CA 1.670 57.506 55.803 0.055 0.000 0.850 289 Q CB -0.355 28.396 28.738 0.022 0.000 0.901 289 Q HN 0.617 nan 8.270 nan 0.000 0.422 290 A N 0.952 123.825 122.820 0.087 0.000 1.908 290 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 290 A C 2.082 179.839 177.584 0.287 0.000 1.181 290 A CA 1.648 53.780 52.037 0.157 0.000 0.627 290 A CB -0.613 18.292 19.000 -0.159 0.000 0.818 290 A HN 0.388 nan 8.150 nan 0.000 0.445 291 R N -1.135 119.451 120.500 0.142 0.000 2.062 291 R HA -0.087 4.252 4.340 -0.001 0.000 0.231 291 R C 2.511 178.877 176.300 0.110 0.000 1.136 291 R CA 0.984 57.154 56.100 0.116 0.000 0.948 291 R CB -0.278 30.049 30.300 0.046 0.000 0.845 291 R HN 0.375 nan 8.270 nan 0.000 0.430 292 R N -0.024 120.540 120.500 0.107 0.000 2.136 292 R HA -0.240 4.099 4.340 -0.001 0.000 0.242 292 R C 2.149 178.527 176.300 0.129 0.000 1.131 292 R CA 2.231 58.393 56.100 0.103 0.000 0.937 292 R CB -0.939 29.426 30.300 0.108 0.000 0.863 292 R HN 0.258 nan 8.270 nan 0.000 0.435 293 F N 0.745 120.727 119.950 0.053 0.000 2.075 293 F HA -0.199 4.327 4.527 -0.001 0.000 0.297 293 F C 2.336 178.130 175.800 -0.011 0.000 1.113 293 F CA 1.651 59.681 58.000 0.051 0.000 1.218 293 F CB -0.708 38.364 39.000 0.120 0.000 0.984 293 F HN 0.122 nan 8.300 nan 0.000 0.472 294 A N 0.052 122.876 122.820 0.008 0.000 1.873 294 A HA -0.283 4.036 4.320 -0.001 0.000 0.218 294 A C 2.145 179.486 177.584 -0.405 0.000 1.193 294 A CA 2.210 54.045 52.037 -0.337 0.000 0.629 294 A CB -1.147 17.765 19.000 -0.147 0.000 0.826 294 A HN 0.580 nan 8.150 nan 0.000 0.447 295 E N -0.619 119.500 120.200 -0.134 0.000 2.051 295 E HA -0.099 4.251 4.350 -0.001 0.000 0.192 295 E C 2.375 178.920 176.600 -0.093 0.000 0.991 295 E CA 1.034 57.400 56.400 -0.056 0.000 0.799 295 E CB -0.316 29.386 29.700 0.003 0.000 0.748 295 E HN 0.619 nan 8.360 nan 0.000 0.449 296 A N 0.646 123.390 122.820 -0.127 0.000 1.892 296 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 296 A C 2.476 179.958 177.584 -0.170 0.000 1.188 296 A CA 1.529 53.494 52.037 -0.121 0.000 0.631 296 A CB -0.779 18.159 19.000 -0.104 0.000 0.822 296 A HN 0.151 nan 8.150 nan 0.000 0.447 297 V N -0.476 119.230 119.914 -0.347 0.000 2.307 297 V HA -0.219 3.900 4.120 -0.001 0.000 0.245 297 V C 2.412 178.450 176.094 -0.093 0.000 1.045 297 V CA 2.093 64.206 62.300 -0.312 0.000 1.024 297 V CB -1.047 30.420 31.823 -0.594 0.000 0.651 297 V HN 0.662 nan 8.190 nan 0.000 0.449 298 H N 0.046 119.056 119.070 -0.099 0.000 2.489 298 H HA -0.090 4.466 4.556 -0.001 0.000 0.293 298 H C 2.221 177.523 175.328 -0.043 0.000 1.066 298 H CA 1.259 57.276 56.048 -0.052 0.000 1.305 298 H CB -0.196 29.528 29.762 -0.064 0.000 1.386 298 H HN 0.411 nan 8.280 nan 0.000 0.551 299 K N 0.521 120.955 120.400 0.056 0.000 2.032 299 K HA -0.097 4.223 4.320 -0.001 0.000 0.209 299 K C 2.083 178.666 176.600 -0.029 0.000 1.048 299 K CA 1.314 57.605 56.287 0.008 0.000 0.927 299 K CB 0.073 32.567 32.500 -0.010 0.000 0.712 299 K HN 0.238 nan 8.250 nan 0.000 0.441 300 A N -0.121 122.671 122.820 -0.047 0.000 2.030 300 A HA 0.005 4.324 4.320 -0.001 0.000 0.215 300 A C 0.209 177.549 177.584 -0.406 0.000 1.164 300 A CA 0.483 52.412 52.037 -0.180 0.000 0.697 300 A CB 0.075 18.995 19.000 -0.133 0.000 0.827 300 A HN 0.340 nan 8.150 nan 0.000 0.457 301 H N -0.251 118.836 119.070 0.029 0.000 2.761 301 H HA 0.264 4.820 4.556 -0.001 0.000 0.263 301 H C -3.009 172.373 175.328 0.090 0.000 1.292 301 H CA -1.992 54.085 56.048 0.049 0.000 1.540 301 H CB 0.608 30.400 29.762 0.050 0.000 1.569 301 H HN 0.169 nan 8.280 nan 0.000 0.510 302 P HA 0.024 nan 4.420 nan 0.000 0.268 302 P C 1.148 178.410 177.300 -0.063 0.000 1.204 302 P CA 0.953 64.052 63.100 -0.002 0.000 0.768 302 P CB 0.679 32.363 31.700 -0.027 0.000 0.842 303 G N 1.272 109.873 108.800 -0.332 0.000 2.168 303 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.263 303 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.263 303 G C 0.299 175.141 174.900 -0.097 0.000 0.977 303 G CA 0.158 45.084 45.100 -0.291 0.000 0.659 303 G HN 0.643 nan 8.290 nan 0.000 0.533 304 K N 0.756 121.207 120.400 0.085 0.000 2.447 304 K HA 0.448 4.768 4.320 -0.001 0.000 0.281 304 K C 0.996 177.714 176.600 0.197 0.000 1.031 304 K CA -0.329 56.074 56.287 0.193 0.000 1.019 304 K CB 0.010 32.641 32.500 0.218 0.000 0.918 304 K HN 0.285 nan 8.250 nan 0.000 0.476 305 L N 5.828 127.114 121.223 0.104 0.000 2.499 305 L HA 0.136 4.475 4.340 -0.001 0.000 0.273 305 L C -0.024 176.912 176.870 0.109 0.000 1.195 305 L CA 0.123 54.998 54.840 0.058 0.000 0.882 305 L CB -0.017 42.040 42.059 -0.003 0.000 1.133 305 L HN 0.482 nan 8.230 nan 0.000 0.483 306 L N 2.896 124.168 121.223 0.081 0.000 2.323 306 L HA 0.890 5.229 4.340 -0.001 0.000 0.265 306 L C -0.186 176.868 176.870 0.307 0.000 1.012 306 L CA -0.669 54.252 54.840 0.134 0.000 0.820 306 L CB 1.935 43.880 42.059 -0.191 0.000 1.334 306 L HN 0.688 nan 8.230 nan 0.000 0.427 307 A N 0.967 124.068 122.820 0.467 0.000 2.423 307 A HA 0.801 5.120 4.320 -0.001 0.000 0.304 307 A C -2.039 175.777 177.584 0.387 0.000 1.104 307 A CA -0.412 51.900 52.037 0.458 0.000 0.757 307 A CB 1.686 20.936 19.000 0.417 0.000 1.313 307 A HN 0.616 nan 8.150 nan 0.000 0.423 308 Y N 2.014 122.234 120.300 -0.132 0.000 2.401 308 Y HA 0.380 4.929 4.550 -0.001 0.000 0.330 308 Y C -0.714 174.538 175.900 -1.080 0.000 1.071 308 Y CA -0.968 56.861 58.100 -0.452 0.000 1.049 308 Y CB 1.717 39.915 38.460 -0.437 0.000 1.239 308 Y HN 0.800 nan 8.280 nan 0.000 0.437 309 N N 4.602 122.529 118.700 -1.288 0.000 2.419 309 N HA 0.221 4.961 4.740 -0.001 0.000 0.264 309 N C -1.265 173.895 175.510 -0.584 0.000 1.031 309 N CA -0.327 51.931 53.050 -1.320 0.000 0.951 309 N CB 1.223 39.309 38.487 -0.668 0.000 1.101 309 N HN 0.521 nan 8.380 nan 0.000 0.488 310 C N 2.027 121.113 119.300 -0.357 0.000 2.227 310 C HA 0.225 4.685 4.460 -0.001 0.000 0.333 310 C C 1.292 176.336 174.990 0.090 0.000 1.145 310 C CA -0.856 58.193 59.018 0.052 0.000 1.643 310 C CB -1.036 26.705 27.740 0.002 0.000 2.185 310 C HN 0.791 nan 8.230 nan 0.000 0.497 311 S N 5.302 121.081 115.700 0.132 0.000 2.575 311 S HA 0.053 4.522 4.470 -0.001 0.000 0.295 311 S C -0.477 174.284 174.600 0.270 0.000 1.267 311 S CA -0.498 57.759 58.200 0.095 0.000 1.074 311 S CB 0.594 63.778 63.200 -0.026 0.000 0.829 311 S HN 0.691 nan 8.310 nan 0.000 0.497 312 P HA 0.007 nan 4.420 nan 0.000 0.231 312 P C 1.007 178.329 177.300 0.037 0.000 1.168 312 P CA 0.611 63.760 63.100 0.080 0.000 0.779 312 P CB -0.074 31.657 31.700 0.053 0.000 0.844 313 S N -1.660 114.070 115.700 0.049 0.000 2.470 313 S HA 0.047 4.516 4.470 -0.001 0.000 0.222 313 S C 0.631 175.231 174.600 0.001 0.000 1.024 313 S CA -0.493 57.716 58.200 0.015 0.000 0.931 313 S CB -1.239 61.964 63.200 0.006 0.000 0.791 313 S HN -0.044 nan 8.310 nan 0.000 0.513 314 F N 4.201 124.039 119.950 -0.186 0.000 2.612 314 F HA 0.169 4.695 4.527 -0.001 0.000 0.389 314 F C 0.590 176.178 175.800 -0.354 0.000 1.055 314 F CA -0.753 57.018 58.000 -0.381 0.000 1.232 314 F CB -0.159 38.402 39.000 -0.732 0.000 1.044 314 F HN 0.167 nan 8.300 nan 0.000 0.560 315 N N 5.830 124.019 118.700 -0.851 0.000 2.466 315 N HA 0.018 4.757 4.740 -0.001 0.000 0.263 315 N C 0.435 175.502 175.510 -0.738 0.000 1.178 315 N CA -0.334 52.364 53.050 -0.586 0.000 0.983 315 N CB 0.238 38.454 38.487 -0.451 0.000 1.331 315 N HN 0.701 nan 8.380 nan 0.000 0.500 316 W N 2.310 123.395 121.300 -0.358 0.000 2.317 316 W HA -0.167 4.492 4.660 -0.001 0.000 0.318 316 W C 2.293 178.707 176.519 -0.174 0.000 1.227 316 W CA 0.823 58.065 57.345 -0.172 0.000 1.269 316 W CB -0.067 29.335 29.460 -0.097 0.000 1.155 316 W HN 0.462 nan 8.180 nan 0.000 0.484 317 K N 0.564 120.993 120.400 0.048 0.000 2.097 317 K HA -0.195 4.125 4.320 -0.001 0.000 0.205 317 K C 2.110 178.672 176.600 -0.064 0.000 1.050 317 K CA 1.283 57.571 56.287 0.001 0.000 0.938 317 K CB -0.284 32.208 32.500 -0.014 0.000 0.718 317 K HN 0.013 nan 8.250 nan 0.000 0.442 318 K N 0.429 120.744 120.400 -0.141 0.000 2.057 318 K HA -0.130 4.189 4.320 -0.001 0.000 0.207 318 K C 1.359 177.860 176.600 -0.164 0.000 1.049 318 K CA 1.432 57.622 56.287 -0.162 0.000 0.931 318 K CB 0.097 32.466 32.500 -0.219 0.000 0.714 318 K HN 0.149 nan 8.250 nan 0.000 0.440 319 N N -0.236 118.318 118.700 -0.243 0.000 2.356 319 N HA 0.104 4.844 4.740 -0.001 0.000 0.178 319 N C -0.150 175.356 175.510 -0.007 0.000 1.075 319 N CA 0.360 53.310 53.050 -0.167 0.000 0.889 319 N CB 0.669 38.949 38.487 -0.344 0.000 0.999 319 N HN 0.076 nan 8.380 nan 0.000 0.464 320 L N 0.894 122.129 121.223 0.019 0.000 2.388 320 L HA 0.300 4.640 4.340 -0.001 0.000 0.264 320 L C -0.714 176.193 176.870 0.061 0.000 0.998 320 L CA -1.263 53.624 54.840 0.078 0.000 0.817 320 L CB 2.177 44.325 42.059 0.148 0.000 1.338 320 L HN -0.029 nan 8.230 nan 0.000 0.414 321 D N -1.064 119.370 120.400 0.057 0.000 2.368 321 D HA 0.018 4.658 4.640 -0.001 0.000 0.240 321 D C 0.249 176.582 176.300 0.054 0.000 1.169 321 D CA -0.312 53.713 54.000 0.043 0.000 0.906 321 D CB 0.874 41.694 40.800 0.034 0.000 1.187 321 D HN 0.459 nan 8.370 nan 0.000 0.435 322 D N 0.620 121.041 120.400 0.035 0.000 2.149 322 D HA -0.164 4.475 4.640 -0.001 0.000 0.198 322 D C 2.084 178.406 176.300 0.037 0.000 0.990 322 D CA 2.002 56.021 54.000 0.031 0.000 0.839 322 D CB -0.466 40.341 40.800 0.012 0.000 0.948 322 D HN 0.568 nan 8.370 nan 0.000 0.460 323 A N -0.249 122.592 122.820 0.035 0.000 1.972 323 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 323 A C 2.287 179.906 177.584 0.057 0.000 1.169 323 A CA 1.919 53.978 52.037 0.035 0.000 0.635 323 A CB -0.716 18.300 19.000 0.026 0.000 0.810 323 A HN 0.224 nan 8.150 nan 0.000 0.446 324 T N 0.032 114.637 114.554 0.085 0.000 2.896 324 T HA 0.027 4.376 4.350 -0.001 0.000 0.263 324 T C 1.769 176.597 174.700 0.213 0.000 1.050 324 T CA 1.166 63.350 62.100 0.141 0.000 1.140 324 T CB -0.334 68.627 68.868 0.155 0.000 0.877 324 T HN 0.426 nan 8.240 nan 0.000 0.457 325 I N 1.649 122.318 120.570 0.165 0.000 2.208 325 I HA -0.212 3.958 4.170 -0.001 0.000 0.245 325 I C 2.885 179.037 176.117 0.058 0.000 1.097 325 I CA 1.243 62.617 61.300 0.123 0.000 1.363 325 I CB -0.433 37.612 38.000 0.074 0.000 1.051 325 I HN 0.191 nan 8.210 nan 0.000 0.413 326 A N 1.380 124.225 122.820 0.042 0.000 1.969 326 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 326 A C 2.217 179.815 177.584 0.023 0.000 1.169 326 A CA 1.824 53.870 52.037 0.014 0.000 0.635 326 A CB -0.425 18.581 19.000 0.010 0.000 0.810 326 A HN 0.597 nan 8.150 nan 0.000 0.445 327 K N -2.503 117.923 120.400 0.044 0.000 2.353 327 K HA 0.222 4.541 4.320 -0.001 0.000 0.195 327 K C 1.427 178.010 176.600 -0.027 0.000 1.031 327 K CA 0.023 56.314 56.287 0.006 0.000 1.079 327 K CB -0.290 32.209 32.500 -0.003 0.000 0.857 327 K HN 0.154 nan 8.250 nan 0.000 0.535 328 F N 3.104 122.982 119.950 -0.121 0.000 2.063 328 F HA -0.249 4.277 4.527 -0.001 0.000 0.298 328 F C 2.355 177.972 175.800 -0.304 0.000 1.109 328 F CA 2.034 59.937 58.000 -0.162 0.000 1.212 328 F CB -0.023 38.925 39.000 -0.087 0.000 0.973 328 F HN 0.094 nan 8.300 nan 0.000 0.480 329 Q N -0.478 119.195 119.800 -0.212 0.000 2.083 329 Q HA -0.156 4.183 4.340 -0.001 0.000 0.198 329 Q C 2.336 177.807 176.000 -0.881 0.000 0.969 329 Q CA 1.289 56.747 55.803 -0.575 0.000 0.838 329 Q CB -0.283 28.162 28.738 -0.489 0.000 0.900 329 Q HN 0.462 nan 8.270 nan 0.000 0.436 330 R N 0.648 120.867 120.500 -0.468 0.000 2.096 330 R HA -0.153 4.187 4.340 -0.001 0.000 0.240 330 R C 2.164 178.311 176.300 -0.254 0.000 1.139 330 R CA 1.174 57.135 56.100 -0.232 0.000 0.952 330 R CB -0.127 30.164 30.300 -0.015 0.000 0.854 330 R HN 0.246 nan 8.270 nan 0.000 0.436 331 E N 0.915 120.945 120.200 -0.284 0.000 2.051 331 E HA -0.175 4.174 4.350 -0.001 0.000 0.192 331 E C 2.183 178.594 176.600 -0.316 0.000 0.991 331 E CA 1.095 57.331 56.400 -0.274 0.000 0.799 331 E CB -0.257 29.247 29.700 -0.326 0.000 0.748 331 E HN 0.347 nan 8.360 nan 0.000 0.449 332 L N 0.217 121.138 121.223 -0.503 0.000 2.079 332 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 332 L C 2.496 179.282 176.870 -0.140 0.000 1.081 332 L CA 1.331 55.911 54.840 -0.434 0.000 0.752 332 L CB -0.718 40.881 42.059 -0.767 0.000 0.896 332 L HN 0.203 nan 8.230 nan 0.000 0.433 333 G N -0.643 107.988 108.800 -0.283 0.000 2.408 333 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.217 333 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.217 333 G C 1.704 176.621 174.900 0.029 0.000 1.150 333 G CA 0.693 45.755 45.100 -0.063 0.000 0.776 333 G HN 0.469 nan 8.290 nan 0.000 0.542 334 A N 0.316 123.127 122.820 -0.014 0.000 2.066 334 A HA 0.240 4.559 4.320 -0.001 0.000 0.218 334 A C 2.298 179.887 177.584 0.008 0.000 1.157 334 A CA 1.083 53.122 52.037 0.003 0.000 0.670 334 A CB -0.253 18.739 19.000 -0.014 0.000 0.804 334 A HN 0.391 nan 8.150 nan 0.000 0.453 335 M N -1.527 118.087 119.600 0.023 0.000 2.562 335 M HA 0.146 4.625 4.480 -0.001 0.000 0.257 335 M C 1.346 177.660 176.300 0.024 0.000 1.099 335 M CA 1.003 56.338 55.300 0.058 0.000 1.099 335 M CB 0.280 32.968 32.600 0.146 0.000 1.427 335 M HN 0.598 nan 8.290 nan 0.000 0.489 336 G N -0.451 108.352 108.800 0.005 0.000 2.175 336 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.182 336 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.182 336 G C -0.482 174.332 174.900 -0.144 0.000 1.003 336 G CA -0.765 44.315 45.100 -0.033 0.000 0.666 336 G HN 0.412 nan 8.290 nan 0.000 0.506 337 Y N 1.539 121.869 120.300 0.051 0.000 2.616 337 Y HA 0.443 4.992 4.550 -0.001 0.000 0.350 337 Y C 1.566 177.511 175.900 0.074 0.000 1.119 337 Y CA -0.382 57.754 58.100 0.061 0.000 1.467 337 Y CB 0.927 39.366 38.460 -0.035 0.000 1.287 337 Y HN -0.078 nan 8.280 nan 0.000 0.504 338 K N 1.949 122.474 120.400 0.208 0.000 2.361 338 K HA 0.064 4.384 4.320 -0.001 0.000 0.196 338 K C -0.469 176.314 176.600 0.305 0.000 1.039 338 K CA 0.280 56.687 56.287 0.199 0.000 1.001 338 K CB 0.260 32.791 32.500 0.053 0.000 0.795 338 K HN 0.434 nan 8.250 nan 0.000 0.495 339 F N 2.007 122.063 119.950 0.177 0.000 2.499 339 F HA 0.275 4.802 4.527 -0.001 0.000 0.333 339 F C -0.980 174.962 175.800 0.236 0.000 1.138 339 F CA -0.675 57.443 58.000 0.196 0.000 0.945 339 F CB 1.133 40.228 39.000 0.159 0.000 1.181 339 F HN -0.176 nan 8.300 nan 0.000 0.435 340 Q N 6.654 126.263 119.800 -0.317 0.000 2.375 340 Q HA 0.654 4.994 4.340 -0.001 0.000 0.271 340 Q C -1.583 174.179 176.000 -0.397 0.000 1.074 340 Q CA -0.941 54.690 55.803 -0.287 0.000 0.808 340 Q CB 3.110 31.736 28.738 -0.186 0.000 1.327 340 Q HN 0.603 nan 8.270 nan 0.000 0.441 341 F N -1.351 118.304 119.950 -0.491 0.000 2.668 341 F HA 0.676 5.203 4.527 -0.001 0.000 0.309 341 F C -1.426 174.166 175.800 -0.348 0.000 1.117 341 F CA -1.363 56.342 58.000 -0.491 0.000 0.951 341 F CB 1.014 39.586 39.000 -0.714 0.000 1.323 341 F HN 0.332 nan 8.300 nan 0.000 0.451 342 I N 2.349 122.851 120.570 -0.114 0.000 2.328 342 I HA 0.215 4.384 4.170 -0.001 0.000 0.287 342 I C 1.073 177.225 176.117 0.058 0.000 1.012 342 I CA -0.464 60.786 61.300 -0.084 0.000 1.195 342 I CB 2.018 39.981 38.000 -0.063 0.000 1.350 342 I HN 0.965 nan 8.210 nan 0.000 0.464 343 T N 3.964 118.562 114.554 0.072 0.000 2.684 343 T HA -0.105 4.244 4.350 -0.001 0.000 0.267 343 T C 1.140 176.009 174.700 0.281 0.000 1.036 343 T CA 1.153 63.398 62.100 0.242 0.000 1.148 343 T CB -0.130 68.907 68.868 0.282 0.000 0.863 343 T HN 0.513 nan 8.240 nan 0.000 0.436 344 L N 0.781 122.102 121.223 0.162 0.000 2.791 344 L HA 0.526 4.866 4.340 -0.001 0.000 0.239 344 L C 2.605 179.670 176.870 0.325 0.000 1.203 344 L CA -0.024 54.921 54.840 0.177 0.000 1.002 344 L CB -0.503 41.490 42.059 -0.110 0.000 1.295 344 L HN 0.314 nan 8.230 nan 0.000 0.504 345 A N 0.988 123.962 122.820 0.257 0.000 1.883 345 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 345 A C 2.361 180.083 177.584 0.230 0.000 1.186 345 A CA 1.952 54.118 52.037 0.217 0.000 0.624 345 A CB -0.856 18.223 19.000 0.131 0.000 0.822 345 A HN 0.456 nan 8.150 nan 0.000 0.444 346 G N -1.152 107.787 108.800 0.231 0.000 2.440 346 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.218 346 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.218 346 G C 1.491 176.519 174.900 0.213 0.000 1.154 346 G CA 1.234 46.457 45.100 0.205 0.000 0.767 346 G HN 0.566 nan 8.290 nan 0.000 0.552 347 F N 1.032 121.054 119.950 0.120 0.000 2.102 347 F HA -0.100 4.427 4.527 -0.001 0.000 0.298 347 F C 2.683 178.486 175.800 0.006 0.000 1.105 347 F CA 1.985 60.031 58.000 0.076 0.000 1.239 347 F CB -0.247 38.811 39.000 0.095 0.000 0.991 347 F HN 0.184 nan 8.300 nan 0.000 0.474 348 H N -0.503 118.626 119.070 0.098 0.000 2.357 348 H HA -0.136 4.419 4.556 -0.001 0.000 0.301 348 H C 2.157 177.470 175.328 -0.025 0.000 1.082 348 H CA 1.784 57.818 56.048 -0.023 0.000 1.342 348 H CB -0.574 29.241 29.762 0.089 0.000 1.389 348 H HN 0.333 nan 8.280 nan 0.000 0.511 349 Q N 1.231 121.119 119.800 0.146 0.000 2.020 349 Q HA -0.097 4.243 4.340 -0.001 0.000 0.202 349 Q C 2.557 178.612 176.000 0.090 0.000 0.982 349 Q CA 1.259 57.139 55.803 0.128 0.000 0.838 349 Q CB -0.633 28.170 28.738 0.110 0.000 0.899 349 Q HN 0.446 nan 8.270 nan 0.000 0.423 350 L N 0.227 121.467 121.223 0.028 0.000 1.971 350 L HA -0.271 4.068 4.340 -0.001 0.000 0.215 350 L C 1.960 178.806 176.870 -0.040 0.000 1.072 350 L CA 2.012 56.850 54.840 -0.003 0.000 0.758 350 L CB -0.536 41.518 42.059 -0.008 0.000 0.889 350 L HN 0.344 nan 8.230 nan 0.000 0.433 351 N N -1.238 117.367 118.700 -0.158 0.000 2.084 351 N HA -0.262 4.477 4.740 -0.001 0.000 0.190 351 N C 1.861 177.376 175.510 0.008 0.000 1.030 351 N CA 1.857 54.810 53.050 -0.162 0.000 0.849 351 N CB -0.421 37.789 38.487 -0.461 0.000 1.012 351 N HN 0.459 nan 8.380 nan 0.000 0.423 352 Y N 1.793 122.064 120.300 -0.048 0.000 2.114 352 Y HA -0.117 4.432 4.550 -0.001 0.000 0.284 352 Y C 2.477 178.426 175.900 0.081 0.000 1.143 352 Y CA 1.956 60.081 58.100 0.041 0.000 1.135 352 Y CB -0.879 37.601 38.460 0.034 0.000 0.980 352 Y HN -0.027 nan 8.280 nan 0.000 0.499 353 G N 0.282 109.069 108.800 -0.022 0.000 2.476 353 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.218 353 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.218 353 G C 1.595 176.407 174.900 -0.148 0.000 1.164 353 G CA 1.378 46.408 45.100 -0.117 0.000 0.768 353 G HN 0.472 nan 8.290 nan 0.000 0.560 354 M N -0.444 119.114 119.600 -0.069 0.000 2.236 354 M HA 0.253 4.732 4.480 -0.001 0.000 0.266 354 M C 2.034 178.301 176.300 -0.056 0.000 1.070 354 M CA 0.711 55.977 55.300 -0.057 0.000 1.137 354 M CB -0.610 31.977 32.600 -0.022 0.000 1.378 354 M HN 0.179 nan 8.290 nan 0.000 0.426 355 F N 0.977 120.834 119.950 -0.154 0.000 2.095 355 F HA -0.201 4.326 4.527 -0.001 0.000 0.298 355 F C 2.075 177.776 175.800 -0.166 0.000 1.104 355 F CA 1.910 59.831 58.000 -0.133 0.000 1.232 355 F CB -0.259 38.676 39.000 -0.108 0.000 0.987 355 F HN 0.174 nan 8.300 nan 0.000 0.475 356 E N 0.112 120.163 120.200 -0.247 0.000 2.106 356 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 356 E C 2.224 178.687 176.600 -0.228 0.000 0.984 356 E CA 0.959 57.181 56.400 -0.297 0.000 0.806 356 E CB -0.786 28.664 29.700 -0.417 0.000 0.750 356 E HN 0.412 nan 8.360 nan 0.000 0.458 357 L N 0.987 122.097 121.223 -0.188 0.000 2.017 357 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 357 L C 2.163 178.973 176.870 -0.100 0.000 1.073 357 L CA 2.181 56.949 54.840 -0.120 0.000 0.745 357 L CB -0.704 41.293 42.059 -0.103 0.000 0.894 357 L HN 0.031 nan 8.230 nan 0.000 0.432 358 A N -0.869 121.858 122.820 -0.154 0.000 2.014 358 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 358 A C 2.496 179.993 177.584 -0.145 0.000 1.163 358 A CA 1.367 53.335 52.037 -0.114 0.000 0.652 358 A CB -0.547 18.369 19.000 -0.139 0.000 0.808 358 A HN 0.490 nan 8.150 nan 0.000 0.449 359 R N -0.550 119.758 120.500 -0.320 0.000 2.062 359 R HA -0.085 4.255 4.340 -0.001 0.000 0.231 359 R C 2.262 178.481 176.300 -0.135 0.000 1.136 359 R CA 1.452 57.362 56.100 -0.317 0.000 0.948 359 R CB -0.621 29.401 30.300 -0.464 0.000 0.845 359 R HN 0.444 nan 8.270 nan 0.000 0.430 360 G N -0.890 107.856 108.800 -0.090 0.000 2.443 360 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.219 360 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.219 360 G C 1.234 176.158 174.900 0.039 0.000 1.131 360 G CA 0.501 45.586 45.100 -0.025 0.000 0.775 360 G HN 0.475 nan 8.290 nan 0.000 0.547 361 Y N 0.627 120.880 120.300 -0.078 0.000 2.337 361 Y HA 0.128 4.678 4.550 -0.001 0.000 0.293 361 Y C 2.742 178.608 175.900 -0.057 0.000 1.123 361 Y CA 1.594 59.663 58.100 -0.052 0.000 1.201 361 Y CB 0.109 38.541 38.460 -0.046 0.000 1.011 361 Y HN 0.129 nan 8.280 nan 0.000 0.545 362 K N 0.238 120.614 120.400 -0.039 0.000 2.025 362 K HA -0.216 4.104 4.320 -0.001 0.000 0.207 362 K C 1.724 178.256 176.600 -0.114 0.000 1.049 362 K CA 1.915 58.137 56.287 -0.109 0.000 0.933 362 K CB -0.315 32.144 32.500 -0.068 0.000 0.714 362 K HN 0.417 nan 8.250 nan 0.000 0.438 363 D N 0.286 120.638 120.400 -0.080 0.000 2.077 363 D HA -0.193 4.446 4.640 -0.001 0.000 0.193 363 D C 1.297 177.553 176.300 -0.073 0.000 0.989 363 D CA 1.546 55.507 54.000 -0.064 0.000 0.831 363 D CB 0.121 40.894 40.800 -0.045 0.000 0.979 363 D HN 0.272 nan 8.370 nan 0.000 0.449 364 R N -0.939 119.521 120.500 -0.066 0.000 2.659 364 R HA 0.272 4.611 4.340 -0.001 0.000 0.418 364 R C 0.206 176.466 176.300 -0.067 0.000 1.076 364 R CA -0.399 55.667 56.100 -0.056 0.000 1.093 364 R CB 0.187 30.474 30.300 -0.023 0.000 1.400 364 R HN -0.019 nan 8.270 nan 0.000 0.583 365 Q N 0.216 119.913 119.800 -0.172 0.000 2.174 365 Q HA -0.300 4.040 4.340 -0.001 0.000 0.427 365 Q C 1.129 177.150 176.000 0.034 0.000 0.692 365 Q CA 2.448 58.066 55.803 -0.307 0.000 0.909 365 Q CB -1.132 27.417 28.738 -0.315 0.000 3.026 365 Q HN 0.237 nan 8.270 nan 0.000 0.891 366 M N -0.307 119.328 119.600 0.059 0.000 2.346 366 M HA -0.035 4.445 4.480 -0.001 0.000 0.263 366 M C 1.982 178.381 176.300 0.166 0.000 1.064 366 M CA 2.009 57.409 55.300 0.167 0.000 1.083 366 M CB -1.568 31.095 32.600 0.104 0.000 1.399 366 M HN 0.591 nan 8.290 nan 0.000 0.435 367 A N -0.101 122.778 122.820 0.098 0.000 1.930 367 A HA 0.038 4.358 4.320 -0.001 0.000 0.217 367 A C 2.444 180.076 177.584 0.080 0.000 1.175 367 A CA 1.798 53.879 52.037 0.073 0.000 0.627 367 A CB -0.770 18.252 19.000 0.036 0.000 0.815 367 A HN 0.455 nan 8.150 nan 0.000 0.443 368 A N -1.316 121.570 122.820 0.110 0.000 1.883 368 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 368 A C 2.167 179.808 177.584 0.095 0.000 1.186 368 A CA 1.740 53.837 52.037 0.100 0.000 0.624 368 A CB -0.862 18.226 19.000 0.146 0.000 0.822 368 A HN 0.724 nan 8.150 nan 0.000 0.444 369 Y N 0.407 120.740 120.300 0.055 0.000 2.242 369 Y HA -0.124 4.426 4.550 -0.001 0.000 0.291 369 Y C 2.899 178.796 175.900 -0.006 0.000 1.137 369 Y CA 1.510 59.610 58.100 0.000 0.000 1.181 369 Y CB -0.403 38.057 38.460 -0.001 0.000 0.989 369 Y HN 0.312 nan 8.280 nan 0.000 0.527 370 S N -0.078 115.647 115.700 0.041 0.000 2.370 370 S HA -0.245 4.225 4.470 -0.001 0.000 0.226 370 S C 1.829 176.376 174.600 -0.088 0.000 1.033 370 S CA 1.802 59.992 58.200 -0.016 0.000 1.011 370 S CB -0.320 62.919 63.200 0.065 0.000 0.852 370 S HN 0.681 nan 8.310 nan 0.000 0.457 371 E N 0.423 120.582 120.200 -0.069 0.000 2.049 371 E HA -0.194 4.156 4.350 -0.001 0.000 0.198 371 E C 2.072 178.583 176.600 -0.149 0.000 1.007 371 E CA 1.523 57.877 56.400 -0.076 0.000 0.809 371 E CB -0.358 29.314 29.700 -0.047 0.000 0.749 371 E HN 0.412 nan 8.360 nan 0.000 0.450 372 L N 1.375 122.455 121.223 -0.237 0.000 1.990 372 L HA -0.295 4.044 4.340 -0.001 0.000 0.213 372 L C 2.448 179.084 176.870 -0.389 0.000 1.072 372 L CA 2.064 56.713 54.840 -0.318 0.000 0.755 372 L CB -0.574 41.252 42.059 -0.390 0.000 0.889 372 L HN 0.128 nan 8.230 nan 0.000 0.432 373 Q N -1.466 118.013 119.800 -0.535 0.000 2.096 373 Q HA -0.254 4.085 4.340 -0.001 0.000 0.204 373 Q C 2.193 178.001 176.000 -0.320 0.000 0.982 373 Q CA 1.856 57.353 55.803 -0.509 0.000 0.850 373 Q CB -0.098 28.372 28.738 -0.447 0.000 0.901 373 Q HN 0.599 nan 8.270 nan 0.000 0.422 374 Q N -0.390 119.358 119.800 -0.087 0.000 2.119 374 Q HA -0.111 4.229 4.340 -0.001 0.000 0.201 374 Q C 2.001 178.013 176.000 0.021 0.000 0.972 374 Q CA 1.297 57.152 55.803 0.087 0.000 0.847 374 Q CB -0.344 28.435 28.738 0.068 0.000 0.903 374 Q HN 0.487 nan 8.270 nan 0.000 0.433 375 A N 1.423 124.194 122.820 -0.081 0.000 1.883 375 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 375 A C 2.015 179.508 177.584 -0.152 0.000 1.186 375 A CA 1.671 53.645 52.037 -0.107 0.000 0.624 375 A CB -0.516 18.400 19.000 -0.141 0.000 0.822 375 A HN 0.405 nan 8.150 nan 0.000 0.444 376 E N -1.154 118.902 120.200 -0.241 0.000 2.058 376 E HA -0.195 4.154 4.350 -0.001 0.000 0.194 376 E C 1.755 178.329 176.600 -0.044 0.000 0.997 376 E CA 1.373 57.607 56.400 -0.276 0.000 0.801 376 E CB -0.345 29.201 29.700 -0.257 0.000 0.746 376 E HN 0.635 nan 8.360 nan 0.000 0.450 377 F N 0.835 120.803 119.950 0.029 0.000 2.161 377 F HA -0.158 4.369 4.527 -0.001 0.000 0.300 377 F C 2.423 178.245 175.800 0.037 0.000 1.089 377 F CA 1.073 59.103 58.000 0.050 0.000 1.282 377 F CB -0.846 38.167 39.000 0.022 0.000 1.010 377 F HN -0.000 nan 8.300 nan 0.000 0.485 378 A N -0.383 122.548 122.820 0.185 0.000 2.015 378 A HA 0.071 4.391 4.320 -0.001 0.000 0.219 378 A C 2.320 179.948 177.584 0.074 0.000 1.163 378 A CA 1.367 53.463 52.037 0.099 0.000 0.646 378 A CB -1.091 17.938 19.000 0.048 0.000 0.806 378 A HN 0.259 nan 8.150 nan 0.000 0.448 379 A N -0.441 122.409 122.820 0.049 0.000 2.167 379 A HA 0.018 4.337 4.320 -0.001 0.000 0.214 379 A C 1.713 179.390 177.584 0.155 0.000 1.151 379 A CA 1.079 53.137 52.037 0.036 0.000 0.735 379 A CB -0.358 18.555 19.000 -0.146 0.000 0.802 379 A HN 0.626 nan 8.150 nan 0.000 0.467 380 E N 0.054 120.376 120.200 0.203 0.000 2.077 380 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 380 E C 2.246 178.925 176.600 0.131 0.000 0.989 380 E CA 1.021 57.542 56.400 0.202 0.000 0.800 380 E CB -0.243 29.584 29.700 0.211 0.000 0.746 380 E HN 0.642 nan 8.360 nan 0.000 0.452 381 A N 1.510 124.390 122.820 0.100 0.000 2.024 381 A HA -0.204 4.115 4.320 -0.001 0.000 0.220 381 A C 1.474 179.094 177.584 0.060 0.000 1.164 381 A CA 1.596 53.674 52.037 0.068 0.000 0.643 381 A CB -0.203 18.827 19.000 0.051 0.000 0.806 381 A HN 0.124 nan 8.150 nan 0.000 0.451 382 D N -1.666 118.775 120.400 0.069 0.000 2.347 382 D HA 0.226 4.866 4.640 -0.001 0.000 0.213 382 D C 1.348 177.694 176.300 0.077 0.000 0.985 382 D CA 1.188 55.224 54.000 0.059 0.000 0.879 382 D CB 0.246 41.075 40.800 0.048 0.000 0.919 382 D HN 0.630 nan 8.370 nan 0.000 0.526 383 G N 0.349 109.213 108.800 0.106 0.000 2.205 383 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.180 383 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.180 383 G C -0.055 174.933 174.900 0.147 0.000 1.004 383 G CA -0.461 44.702 45.100 0.104 0.000 0.670 383 G HN 0.302 nan 8.290 nan 0.000 0.496 384 Y N 2.614 122.942 120.300 0.046 0.000 2.526 384 Y HA 0.399 4.949 4.550 -0.001 0.000 0.330 384 Y C 1.711 177.645 175.900 0.057 0.000 1.156 384 Y CA 1.528 59.656 58.100 0.046 0.000 1.419 384 Y CB 1.255 39.732 38.460 0.028 0.000 1.250 384 Y HN 0.279 nan 8.280 nan 0.000 0.540 385 T N 0.681 114.936 114.554 -0.498 0.000 2.958 385 T HA 0.233 4.582 4.350 -0.001 0.000 0.256 385 T C 1.596 176.030 174.700 -0.443 0.000 0.983 385 T CA 0.277 62.186 62.100 -0.319 0.000 0.924 385 T CB -0.163 68.629 68.868 -0.126 0.000 1.136 385 T HN 0.581 nan 8.240 nan 0.000 0.506 386 A N 2.357 124.656 122.820 -0.869 0.000 2.178 386 A HA 0.017 4.337 4.320 -0.001 0.000 0.218 386 A C 2.436 179.889 177.584 -0.218 0.000 1.157 386 A CA 1.804 53.552 52.037 -0.483 0.000 0.689 386 A CB -1.414 17.347 19.000 -0.397 0.000 0.787 386 A HN 0.711 nan 8.150 nan 0.000 0.465 387 T N -0.754 113.669 114.554 -0.218 0.000 2.720 387 T HA -0.130 4.220 4.350 -0.001 0.000 0.268 387 T C 1.106 175.849 174.700 0.072 0.000 1.037 387 T CA 1.207 63.280 62.100 -0.044 0.000 1.144 387 T CB -0.345 68.497 68.868 -0.043 0.000 0.864 387 T HN 0.406 nan 8.240 nan 0.000 0.444 388 K N 2.762 123.204 120.400 0.070 0.000 2.449 388 K HA 0.038 4.357 4.320 -0.001 0.000 0.237 388 K C 1.357 178.023 176.600 0.110 0.000 1.265 388 K CA -0.144 56.219 56.287 0.127 0.000 1.193 388 K CB -0.043 32.495 32.500 0.064 0.000 1.515 388 K HN 0.668 nan 8.250 nan 0.000 0.259 389 H N 0.310 119.369 119.070 -0.018 0.000 2.421 389 H HA -0.106 4.449 4.556 -0.001 0.000 0.298 389 H C 1.064 176.385 175.328 -0.013 0.000 1.087 389 H CA 0.962 56.995 56.048 -0.024 0.000 1.330 389 H CB 0.240 30.000 29.762 -0.004 0.000 1.388 389 H HN 0.347 nan 8.280 nan 0.000 0.526 390 Q N 1.061 120.527 119.800 -0.557 0.000 2.046 390 Q HA -0.080 4.259 4.340 -0.001 0.000 0.200 390 Q C 2.544 178.462 176.000 -0.137 0.000 0.975 390 Q CA 0.941 56.522 55.803 -0.370 0.000 0.836 390 Q CB -0.257 28.265 28.738 -0.360 0.000 0.896 390 Q HN 0.530 nan 8.270 nan 0.000 0.428 391 R N 0.967 121.413 120.500 -0.090 0.000 2.081 391 R HA -0.188 4.152 4.340 -0.001 0.000 0.235 391 R C 2.013 178.284 176.300 -0.047 0.000 1.131 391 R CA 1.547 57.624 56.100 -0.038 0.000 0.960 391 R CB 0.017 30.307 30.300 -0.018 0.000 0.856 391 R HN 0.097 nan 8.270 nan 0.000 0.436 392 E N -0.028 120.136 120.200 -0.060 0.000 2.097 392 E HA -0.154 4.195 4.350 -0.001 0.000 0.196 392 E C 1.641 178.193 176.600 -0.080 0.000 1.000 392 E CA 1.390 57.744 56.400 -0.077 0.000 0.804 392 E CB -0.101 29.561 29.700 -0.064 0.000 0.740 392 E HN 0.178 nan 8.360 nan 0.000 0.454 393 V N -1.413 118.470 119.914 -0.051 0.000 3.506 393 V HA 0.207 4.327 4.120 -0.001 0.000 0.263 393 V C 1.135 177.242 176.094 0.020 0.000 1.203 393 V CA 0.935 63.218 62.300 -0.030 0.000 1.133 393 V CB 0.393 32.201 31.823 -0.024 0.000 0.802 393 V HN 0.549 nan 8.190 nan 0.000 0.459 394 G N -0.541 108.283 108.800 0.040 0.000 2.151 394 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.156 394 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.156 394 G C 0.562 175.633 174.900 0.284 0.000 1.017 394 G CA 0.472 45.664 45.100 0.154 0.000 0.686 394 G HN 0.343 nan 8.290 nan 0.000 0.503 395 T N 0.309 114.946 114.554 0.139 0.000 2.674 395 T HA 0.014 4.363 4.350 -0.001 0.000 0.265 395 T C 2.596 177.376 174.700 0.132 0.000 1.039 395 T CA 2.252 64.425 62.100 0.120 0.000 1.150 395 T CB -0.468 68.404 68.868 0.007 0.000 0.864 395 T HN 0.995 nan 8.240 nan 0.000 0.427 396 G N -0.153 108.697 108.800 0.084 0.000 2.448 396 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.219 396 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.219 396 G C 1.369 176.305 174.900 0.061 0.000 1.127 396 G CA 0.707 45.841 45.100 0.057 0.000 0.766 396 G HN 0.567 nan 8.290 nan 0.000 0.552 397 Y N 0.517 120.803 120.300 -0.024 0.000 2.163 397 Y HA 0.043 4.592 4.550 -0.001 0.000 0.288 397 Y C 2.208 178.003 175.900 -0.176 0.000 1.136 397 Y CA 1.268 59.293 58.100 -0.125 0.000 1.147 397 Y CB -0.253 38.084 38.460 -0.205 0.000 0.987 397 Y HN 0.158 nan 8.280 nan 0.000 0.509 398 F N 0.499 120.400 119.950 -0.081 0.000 2.325 398 F HA -0.135 4.391 4.527 -0.001 0.000 0.299 398 F C 2.134 177.847 175.800 -0.146 0.000 1.090 398 F CA 1.237 59.146 58.000 -0.152 0.000 1.392 398 F CB -0.306 38.687 39.000 -0.011 0.000 1.053 398 F HN 0.081 nan 8.300 nan 0.000 0.521 399 D N 0.403 120.830 120.400 0.045 0.000 2.092 399 D HA -0.198 4.441 4.640 -0.001 0.000 0.193 399 D C 2.413 178.673 176.300 -0.066 0.000 0.994 399 D CA 1.603 55.602 54.000 -0.002 0.000 0.828 399 D CB -0.586 40.215 40.800 0.003 0.000 0.963 399 D HN 0.237 nan 8.370 nan 0.000 0.450 400 A N 0.729 123.470 122.820 -0.131 0.000 1.908 400 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 400 A C 2.596 180.053 177.584 -0.212 0.000 1.181 400 A CA 1.435 53.373 52.037 -0.165 0.000 0.627 400 A CB -0.796 18.090 19.000 -0.191 0.000 0.818 400 A HN 0.155 nan 8.150 nan 0.000 0.445 401 V N -0.211 119.504 119.914 -0.333 0.000 2.255 401 V HA -0.252 3.867 4.120 -0.001 0.000 0.247 401 V C 2.795 178.820 176.094 -0.115 0.000 1.051 401 V CA 2.404 64.534 62.300 -0.282 0.000 1.018 401 V CB -0.974 30.619 31.823 -0.384 0.000 0.641 401 V HN 0.568 nan 8.190 nan 0.000 0.445 402 S N -0.163 115.503 115.700 -0.058 0.000 2.370 402 S HA -0.164 4.305 4.470 -0.001 0.000 0.226 402 S C 1.928 176.510 174.600 -0.031 0.000 1.033 402 S CA 1.427 59.616 58.200 -0.019 0.000 1.011 402 S CB -0.403 62.799 63.200 0.003 0.000 0.852 402 S HN 0.405 nan 8.310 nan 0.000 0.457 403 L N 1.397 122.592 121.223 -0.046 0.000 2.046 403 L HA -0.072 4.267 4.340 -0.001 0.000 0.208 403 L C 2.512 179.357 176.870 -0.042 0.000 1.077 403 L CA 2.032 56.848 54.840 -0.040 0.000 0.747 403 L CB -1.464 40.569 42.059 -0.044 0.000 0.896 403 L HN 0.342 nan 8.230 nan 0.000 0.432 404 A N -0.039 122.746 122.820 -0.059 0.000 1.930 404 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 404 A C 2.168 179.731 177.584 -0.036 0.000 1.175 404 A CA 1.443 53.450 52.037 -0.050 0.000 0.627 404 A CB -0.541 18.419 19.000 -0.068 0.000 0.815 404 A HN 0.471 nan 8.150 nan 0.000 0.443 405 I N 0.775 121.325 120.570 -0.035 0.000 2.286 405 I HA -0.145 4.024 4.170 -0.001 0.000 0.248 405 I C 1.424 177.532 176.117 -0.015 0.000 1.115 405 I CA 1.083 62.371 61.300 -0.020 0.000 1.392 405 I CB -0.690 37.302 38.000 -0.013 0.000 1.065 405 I HN 0.420 nan 8.210 nan 0.000 0.418 406 T N -0.307 114.238 114.554 -0.016 0.000 2.919 406 T HA 0.483 4.832 4.350 -0.001 0.000 0.302 406 T C 0.148 174.841 174.700 -0.011 0.000 1.031 406 T CA -0.392 61.701 62.100 -0.012 0.000 1.127 406 T CB 1.475 70.336 68.868 -0.011 0.000 0.952 406 T HN 0.274 nan 8.240 nan 0.000 0.540 407 G N 0.000 108.795 108.800 -0.008 0.000 5.446 407 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 407 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 407 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 407 G HN 0.000 nan 8.290 nan 0.000 0.925