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 2afk_1_G DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCDP KADSTRLILH DATA SEQUENCE SKAQNTIMEM AAEAGTVEDL ELEDVLKAGY GGVKCVESGG PEPGVGCAGR DATA SEQUENCE GVITAINFLE EEGAYEDDLD FVFYDVLGDV VCGGFAMPIR ENKAQEIYIV DATA SEQUENCE CSGEMMAMYA ANNISKGIVK YANSGSVRLG GLICNSRNTD REDELIIALA DATA SEQUENCE NKLGTQMIHF VPRDNVVQRA EIRRMTVIEY DPKAKQADEY RALARKVVDN DATA SEQUENCE KLLVIPNPIT MDELEELLME FG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.519 177.584 -0.109 0.000 1.274 1 A CA 0.000 51.997 52.037 -0.066 0.000 0.836 1 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 2 M N 1.344 120.879 119.600 -0.110 0.000 2.247 2 M HA 0.717 5.197 4.480 -0.001 0.000 0.326 2 M C -0.340 175.880 176.300 -0.134 0.000 1.134 2 M CA 0.187 55.389 55.300 -0.163 0.000 1.136 2 M CB 0.800 33.312 32.600 -0.147 0.000 1.454 2 M HN 0.658 nan 8.290 nan 0.000 0.467 3 R N 2.207 122.614 120.500 -0.155 0.000 2.437 3 R HA 0.384 4.724 4.340 -0.001 0.000 0.310 3 R C -1.195 175.085 176.300 -0.034 0.000 0.955 3 R CA -0.552 55.524 56.100 -0.040 0.000 0.851 3 R CB 1.998 32.343 30.300 0.076 0.000 1.161 3 R HN 0.721 nan 8.270 nan 0.000 0.446 4 Q N 1.948 121.725 119.800 -0.038 0.000 2.293 4 Q HA 0.430 4.770 4.340 -0.001 0.000 0.261 4 Q C -1.047 174.914 176.000 -0.065 0.000 0.960 4 Q CA -0.517 55.262 55.803 -0.040 0.000 0.882 4 Q CB 2.191 30.961 28.738 0.053 0.000 1.275 4 Q HN 0.538 nan 8.270 nan 0.000 0.445 5 C N 1.812 121.015 119.300 -0.162 0.000 2.563 5 C HA 0.874 5.334 4.460 -0.001 0.000 0.314 5 C C -0.412 174.608 174.990 0.051 0.000 1.199 5 C CA -0.551 58.381 59.018 -0.144 0.000 1.564 5 C CB 1.346 28.920 27.740 -0.276 0.000 2.173 5 C HN 0.864 nan 8.230 nan 0.000 0.485 6 A N 3.854 126.716 122.820 0.069 0.000 2.330 6 A HA 0.819 5.139 4.320 -0.001 0.000 0.313 6 A C -0.792 176.813 177.584 0.036 0.000 1.124 6 A CA -0.302 51.773 52.037 0.063 0.000 0.774 6 A CB 0.434 19.437 19.000 0.004 0.000 1.198 6 A HN 0.721 nan 8.150 nan 0.000 0.465 7 I N 2.805 123.352 120.570 -0.038 0.000 2.321 7 I HA 0.371 4.540 4.170 -0.001 0.000 0.291 7 I C -0.605 175.343 176.117 -0.283 0.000 0.998 7 I CA -0.099 61.203 61.300 0.003 0.000 1.227 7 I CB 0.014 38.080 38.000 0.110 0.000 1.368 7 I HN 0.658 nan 8.210 nan 0.000 0.466 8 Y N 3.264 123.634 120.300 0.117 0.000 2.686 8 Y HA 0.847 5.396 4.550 -0.001 0.000 0.330 8 Y C 0.819 176.760 175.900 0.067 0.000 1.082 8 Y CA -0.550 57.597 58.100 0.079 0.000 1.158 8 Y CB 2.320 40.816 38.460 0.060 0.000 1.333 8 Y HN 0.695 nan 8.280 nan 0.000 0.519 9 G N 0.863 109.808 108.800 0.242 0.000 2.350 9 G HA2 0.249 4.209 3.960 -0.001 0.000 0.305 9 G HA3 0.249 4.209 3.960 -0.001 0.000 0.305 9 G C -2.100 172.854 174.900 0.090 0.000 1.479 9 G CA -1.385 43.794 45.100 0.131 0.000 0.949 9 G HN 0.471 nan 8.290 nan 0.000 0.651 10 K N 0.293 120.727 120.400 0.056 0.000 2.355 10 K HA 0.540 4.859 4.320 -0.001 0.000 0.270 10 K C 1.139 177.753 176.600 0.022 0.000 1.003 10 K CA 0.667 56.976 56.287 0.037 0.000 0.957 10 K CB 0.400 32.914 32.500 0.024 0.000 0.939 10 K HN 1.293 nan 8.250 nan 0.000 0.482 11 G N 1.705 110.512 108.800 0.012 0.000 2.224 11 G HA2 0.312 4.272 3.960 -0.001 0.000 0.239 11 G HA3 0.312 4.272 3.960 -0.001 0.000 0.239 11 G C 0.820 175.718 174.900 -0.002 0.000 1.240 11 G CA 0.106 45.206 45.100 0.001 0.000 0.896 11 G HN 1.177 nan 8.290 nan 0.000 0.496 12 G N 1.796 110.593 108.800 -0.005 0.000 2.155 12 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.257 12 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.257 12 G C 1.212 176.105 174.900 -0.011 0.000 0.983 12 G CA 0.635 45.730 45.100 -0.009 0.000 0.676 12 G HN 0.837 nan 8.290 nan 0.000 0.528 13 I N 0.472 121.039 120.570 -0.006 0.000 2.493 13 I HA 0.330 4.500 4.170 -0.001 0.000 0.254 13 I C 2.156 178.265 176.117 -0.015 0.000 1.160 13 I CA 2.309 63.602 61.300 -0.011 0.000 1.445 13 I CB 0.025 38.025 38.000 0.001 0.000 1.086 13 I HN 1.337 nan 8.210 nan 0.000 0.433 14 G N -0.392 108.402 108.800 -0.010 0.000 2.145 14 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.145 14 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.145 14 G C 1.112 176.008 174.900 -0.007 0.000 1.017 14 G CA 0.258 45.352 45.100 -0.010 0.000 0.682 14 G HN 0.297 nan 8.290 nan 0.000 0.504 15 K N 0.551 120.949 120.400 -0.003 0.000 2.009 15 K HA -0.061 4.259 4.320 -0.001 0.000 0.210 15 K C 2.635 179.221 176.600 -0.025 0.000 1.049 15 K CA 1.807 58.093 56.287 -0.002 0.000 0.929 15 K CB -0.230 32.275 32.500 0.008 0.000 0.714 15 K HN 0.322 nan 8.250 nan 0.000 0.440 16 S N 0.458 116.141 115.700 -0.028 0.000 2.368 16 S HA -0.127 4.342 4.470 -0.001 0.000 0.225 16 S C 2.073 176.629 174.600 -0.074 0.000 1.030 16 S CA 1.781 59.954 58.200 -0.044 0.000 0.999 16 S CB -0.385 62.796 63.200 -0.032 0.000 0.844 16 S HN 0.348 nan 8.310 nan 0.000 0.459 17 T N 1.894 116.408 114.554 -0.067 0.000 2.737 17 T HA -0.072 4.277 4.350 -0.001 0.000 0.265 17 T C 2.086 176.700 174.700 -0.144 0.000 1.038 17 T CA 1.668 63.711 62.100 -0.094 0.000 1.144 17 T CB -0.669 68.167 68.868 -0.054 0.000 0.866 17 T HN 0.406 nan 8.240 nan 0.000 0.434 18 T N 1.822 116.329 114.554 -0.078 0.000 2.777 18 T HA -0.094 4.256 4.350 -0.001 0.000 0.266 18 T C 2.303 176.901 174.700 -0.171 0.000 1.040 18 T CA 1.559 63.624 62.100 -0.058 0.000 1.141 18 T CB -0.622 68.263 68.868 0.029 0.000 0.868 18 T HN 0.391 nan 8.240 nan 0.000 0.444 19 T N 2.288 116.746 114.554 -0.161 0.000 2.746 19 T HA -0.105 4.245 4.350 -0.001 0.000 0.267 19 T C 2.167 176.672 174.700 -0.325 0.000 1.039 19 T CA 1.137 63.085 62.100 -0.253 0.000 1.142 19 T CB -0.265 68.509 68.868 -0.157 0.000 0.866 19 T HN 0.471 nan 8.240 nan 0.000 0.444 20 Q N 0.718 120.375 119.800 -0.238 0.000 2.079 20 Q HA -0.013 4.327 4.340 -0.001 0.000 0.200 20 Q C 2.396 178.234 176.000 -0.269 0.000 0.974 20 Q CA 0.892 56.565 55.803 -0.217 0.000 0.840 20 Q CB -0.132 28.519 28.738 -0.146 0.000 0.898 20 Q HN 0.482 nan 8.270 nan 0.000 0.430 21 N N 0.628 119.096 118.700 -0.386 0.000 2.244 21 N HA -0.124 4.615 4.740 -0.001 0.000 0.183 21 N C 1.815 177.041 175.510 -0.473 0.000 1.016 21 N CA 0.653 53.363 53.050 -0.568 0.000 0.866 21 N CB 0.023 37.788 38.487 -1.203 0.000 0.980 21 N HN 0.151 nan 8.380 nan 0.000 0.430 22 L N 1.234 122.214 121.223 -0.405 0.000 2.056 22 L HA -0.053 4.286 4.340 -0.001 0.000 0.207 22 L C 2.055 178.730 176.870 -0.325 0.000 1.078 22 L CA 1.357 56.012 54.840 -0.309 0.000 0.749 22 L CB -0.716 41.123 42.059 -0.367 0.000 0.901 22 L HN -0.156 nan 8.230 nan 0.000 0.433 23 V N 0.313 119.995 119.914 -0.386 0.000 2.358 23 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 23 V C 2.856 178.881 176.094 -0.115 0.000 1.047 23 V CA 1.530 63.657 62.300 -0.288 0.000 1.035 23 V CB -1.308 30.339 31.823 -0.293 0.000 0.658 23 V HN 0.619 nan 8.190 nan 0.000 0.452 24 A N -0.010 122.777 122.820 -0.055 0.000 1.902 24 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 24 A C 2.407 180.048 177.584 0.095 0.000 1.181 24 A CA 2.157 54.279 52.037 0.141 0.000 0.623 24 A CB -0.722 18.389 19.000 0.185 0.000 0.818 24 A HN 0.568 nan 8.150 nan 0.000 0.443 25 A N -0.796 122.025 122.820 0.002 0.000 1.898 25 A HA 0.063 4.382 4.320 -0.001 0.000 0.216 25 A C 2.009 179.583 177.584 -0.017 0.000 1.181 25 A CA 1.587 53.629 52.037 0.009 0.000 0.620 25 A CB -0.498 18.500 19.000 -0.004 0.000 0.819 25 A HN 0.387 nan 8.150 nan 0.000 0.442 26 L N -0.318 120.868 121.223 -0.062 0.000 2.056 26 L HA -0.080 4.259 4.340 -0.001 0.000 0.207 26 L C 2.976 179.853 176.870 0.012 0.000 1.078 26 L CA 1.805 56.621 54.840 -0.039 0.000 0.749 26 L CB -0.876 41.115 42.059 -0.113 0.000 0.901 26 L HN 0.381 nan 8.230 nan 0.000 0.433 27 A N -0.769 122.037 122.820 -0.023 0.000 1.902 27 A HA -0.274 4.045 4.320 -0.001 0.000 0.217 27 A C 2.349 179.881 177.584 -0.087 0.000 1.181 27 A CA 1.843 53.840 52.037 -0.067 0.000 0.623 27 A CB -0.616 18.288 19.000 -0.161 0.000 0.818 27 A HN 0.502 nan 8.150 nan 0.000 0.443 28 E N -0.583 119.582 120.200 -0.059 0.000 2.110 28 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 28 E C 1.982 178.583 176.600 0.001 0.000 0.988 28 E CA 1.395 57.784 56.400 -0.018 0.000 0.804 28 E CB -0.219 29.518 29.700 0.062 0.000 0.745 28 E HN 0.662 nan 8.360 nan 0.000 0.458 29 M N -1.104 118.505 119.600 0.014 0.000 2.279 29 M HA -0.034 4.445 4.480 -0.001 0.000 0.264 29 M C 1.378 177.694 176.300 0.026 0.000 1.062 29 M CA 1.473 56.790 55.300 0.028 0.000 1.099 29 M CB 0.361 32.989 32.600 0.046 0.000 1.394 29 M HN 0.430 nan 8.290 nan 0.000 0.426 30 G N -0.027 108.784 108.800 0.020 0.000 2.164 30 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.154 30 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.154 30 G C -0.189 174.730 174.900 0.032 0.000 1.014 30 G CA -0.591 44.515 45.100 0.011 0.000 0.683 30 G HN 0.183 nan 8.290 nan 0.000 0.500 31 K N 0.807 121.255 120.400 0.080 0.000 2.154 31 K HA 0.456 4.776 4.320 -0.001 0.000 0.264 31 K C 0.252 176.913 176.600 0.101 0.000 1.008 31 K CA -0.273 56.101 56.287 0.145 0.000 0.937 31 K CB 0.931 33.663 32.500 0.387 0.000 1.002 31 K HN 0.102 nan 8.250 nan 0.000 0.469 32 K N 1.842 122.284 120.400 0.070 0.000 2.211 32 K HA 0.392 4.711 4.320 -0.001 0.000 0.275 32 K C -0.285 176.373 176.600 0.097 0.000 1.024 32 K CA -0.633 55.677 56.287 0.037 0.000 0.887 32 K CB 1.251 33.743 32.500 -0.014 0.000 1.084 32 K HN 0.227 nan 8.250 nan 0.000 0.463 33 V N 3.079 123.047 119.914 0.089 0.000 3.007 33 V HA 0.494 4.614 4.120 -0.001 0.000 0.311 33 V C -0.545 175.586 176.094 0.061 0.000 1.120 33 V CA -1.065 61.315 62.300 0.134 0.000 0.980 33 V CB 2.448 34.394 31.823 0.205 0.000 1.033 33 V HN 0.791 nan 8.190 nan 0.000 0.429 34 M N 3.822 123.453 119.600 0.052 0.000 2.395 34 M HA 0.702 5.182 4.480 -0.001 0.000 0.307 34 M C -2.082 174.214 176.300 -0.006 0.000 1.091 34 M CA -0.461 54.833 55.300 -0.011 0.000 0.919 34 M CB 1.810 34.360 32.600 -0.084 0.000 1.662 34 M HN 0.621 nan 8.290 nan 0.000 0.440 35 I N 4.566 125.124 120.570 -0.020 0.000 2.433 35 I HA 0.449 4.619 4.170 -0.001 0.000 0.292 35 I C -1.077 174.999 176.117 -0.069 0.000 1.001 35 I CA -0.939 60.348 61.300 -0.022 0.000 1.119 35 I CB 2.201 40.198 38.000 -0.005 0.000 1.289 35 I HN 0.405 nan 8.210 nan 0.000 0.438 36 V N 5.293 125.126 119.914 -0.135 0.000 2.334 36 V HA 0.470 4.590 4.120 -0.001 0.000 0.281 36 V C 0.573 176.675 176.094 0.013 0.000 1.016 36 V CA -0.604 61.642 62.300 -0.091 0.000 0.832 36 V CB 1.376 33.057 31.823 -0.237 0.000 0.999 36 V HN 0.879 nan 8.190 nan 0.000 0.439 37 G N 2.901 111.724 108.800 0.039 0.000 2.339 37 G HA2 0.403 4.363 3.960 -0.001 0.000 0.287 37 G HA3 0.403 4.363 3.960 -0.001 0.000 0.287 37 G C -0.125 174.832 174.900 0.094 0.000 1.163 37 G CA -0.205 44.930 45.100 0.059 0.000 0.872 37 G HN 0.817 nan 8.290 nan 0.000 0.464 38 C N 3.299 122.675 119.300 0.126 0.000 3.273 38 C HA 0.489 4.948 4.460 -0.001 0.000 0.227 38 C C -0.311 174.811 174.990 0.220 0.000 1.409 38 C CA -1.077 58.038 59.018 0.163 0.000 1.516 38 C CB -1.202 26.653 27.740 0.193 0.000 1.853 38 C HN 0.752 nan 8.230 nan 0.000 0.472 39 D N 0.697 121.202 120.400 0.176 0.000 2.927 39 D HA 0.248 4.888 4.640 -0.001 0.000 0.219 39 D C -2.261 174.119 176.300 0.134 0.000 1.248 39 D CA -1.061 53.047 54.000 0.180 0.000 0.861 39 D CB 2.935 43.795 40.800 0.099 0.000 1.677 39 D HN -0.159 nan 8.370 nan 0.000 0.511 40 P HA -0.086 nan 4.420 nan 0.000 0.219 40 P C -0.257 177.077 177.300 0.056 0.000 1.146 40 P CA 1.216 64.374 63.100 0.096 0.000 0.808 40 P CB 0.345 32.106 31.700 0.101 0.000 0.779 41 K N -0.813 119.615 120.400 0.047 0.000 2.120 41 K HA 0.409 4.728 4.320 -0.001 0.000 0.245 41 K C 0.743 177.359 176.600 0.026 0.000 1.024 41 K CA -0.066 56.238 56.287 0.028 0.000 0.906 41 K CB 0.265 32.777 32.500 0.020 0.000 1.051 41 K HN -0.190 nan 8.250 nan 0.000 0.491 42 A N 1.612 124.441 122.820 0.015 0.000 2.713 42 A HA 0.034 4.354 4.320 -0.001 0.000 0.296 42 A C 0.335 177.923 177.584 0.006 0.000 1.255 42 A CA -0.219 51.825 52.037 0.012 0.000 0.955 42 A CB -0.361 18.642 19.000 0.007 0.000 1.149 42 A HN 0.782 nan 8.150 nan 0.000 0.538 43 D N -1.143 119.260 120.400 0.005 0.000 2.339 43 D HA 0.011 4.651 4.640 -0.001 0.000 0.217 43 D C 1.099 177.394 176.300 -0.009 0.000 1.050 43 D CA 0.908 54.906 54.000 -0.004 0.000 0.856 43 D CB -0.293 40.503 40.800 -0.007 0.000 0.922 43 D HN 0.128 nan 8.370 nan 0.000 0.518 44 S N -0.445 115.254 115.700 -0.002 0.000 2.447 44 S HA -0.082 4.388 4.470 -0.001 0.000 0.233 44 S C 1.642 176.231 174.600 -0.017 0.000 1.006 44 S CA 1.607 59.803 58.200 -0.008 0.000 0.957 44 S CB -0.179 63.027 63.200 0.009 0.000 0.773 44 S HN 0.678 nan 8.310 nan 0.000 0.507 45 T N -2.030 112.517 114.554 -0.011 0.000 3.145 45 T HA 0.362 4.712 4.350 -0.001 0.000 0.281 45 T C 1.047 175.742 174.700 -0.009 0.000 1.003 45 T CA -0.452 61.640 62.100 -0.013 0.000 0.901 45 T CB 0.153 69.017 68.868 -0.008 0.000 1.112 45 T HN 0.070 nan 8.240 nan 0.000 0.535 46 R N 0.662 121.157 120.500 -0.008 0.000 2.092 46 R HA 0.232 4.572 4.340 -0.001 0.000 0.231 46 R C 1.932 178.238 176.300 0.011 0.000 1.119 46 R CA 1.129 57.229 56.100 -0.001 0.000 0.970 46 R CB -0.403 29.893 30.300 -0.007 0.000 0.864 46 R HN 0.411 nan 8.270 nan 0.000 0.440 47 L N 0.168 121.387 121.223 -0.006 0.000 2.291 47 L HA -0.083 4.257 4.340 -0.001 0.000 0.214 47 L C 1.762 178.662 176.870 0.050 0.000 1.120 47 L CA 0.372 55.211 54.840 -0.001 0.000 0.799 47 L CB -0.096 41.930 42.059 -0.054 0.000 0.925 47 L HN 0.227 nan 8.230 nan 0.000 0.446 48 I N -0.400 120.189 120.570 0.032 0.000 2.852 48 I HA -0.102 4.067 4.170 -0.001 0.000 0.264 48 I C 2.069 178.171 176.117 -0.025 0.000 1.179 48 I CA 1.168 62.497 61.300 0.048 0.000 1.480 48 I CB -0.267 37.750 38.000 0.028 0.000 1.111 48 I HN 0.255 nan 8.210 nan 0.000 0.441 49 L N -0.802 120.400 121.223 -0.035 0.000 2.567 49 L HA 0.113 4.453 4.340 -0.001 0.000 0.225 49 L C 0.773 177.591 176.870 -0.086 0.000 1.119 49 L CA 0.287 55.064 54.840 -0.106 0.000 0.871 49 L CB -0.438 41.595 42.059 -0.043 0.000 1.036 49 L HN 0.368 nan 8.230 nan 0.000 0.459 50 H N -1.555 117.509 119.070 -0.010 0.000 3.641 50 H HA -0.180 4.375 4.556 -0.000 0.000 0.193 50 H C 0.527 175.842 175.328 -0.021 0.000 1.013 50 H CA 0.385 56.420 56.048 -0.021 0.000 1.212 50 H CB -1.012 28.743 29.762 -0.012 0.000 1.089 50 H HN 0.390 nan 8.280 nan 0.000 0.339 51 S N -0.421 115.334 115.700 0.091 0.000 2.587 51 S HA 0.347 4.817 4.470 -0.001 0.000 0.269 51 S C -1.263 173.350 174.600 0.021 0.000 1.154 51 S CA -1.129 57.097 58.200 0.044 0.000 0.824 51 S CB 1.545 64.769 63.200 0.040 0.000 1.118 51 S HN 0.282 nan 8.310 nan 0.000 0.462 52 K N 1.669 122.075 120.400 0.010 0.000 2.530 52 K HA 0.128 4.448 4.320 -0.001 0.000 0.280 52 K C 0.228 176.829 176.600 0.003 0.000 1.004 52 K CA 0.605 56.894 56.287 0.004 0.000 1.071 52 K CB 0.072 32.572 32.500 0.001 0.000 0.876 52 K HN 0.635 nan 8.250 nan 0.000 0.487 53 A N 4.438 127.259 122.820 0.001 0.000 2.797 53 A HA -0.019 4.301 4.320 -0.001 0.000 0.296 53 A C 1.158 178.741 177.584 -0.002 0.000 1.580 53 A CA -0.251 51.786 52.037 -0.000 0.000 1.277 53 A CB 0.028 19.028 19.000 0.000 0.000 1.101 53 A HN 0.665 nan 8.150 nan 0.000 0.562 54 Q N 0.989 120.788 119.800 -0.003 0.000 2.050 54 Q HA -0.108 4.231 4.340 -0.001 0.000 0.202 54 Q C -0.175 175.819 176.000 -0.009 0.000 0.980 54 Q CA 1.271 57.072 55.803 -0.005 0.000 0.840 54 Q CB -0.118 28.617 28.738 -0.004 0.000 0.898 54 Q HN 0.778 nan 8.270 nan 0.000 0.424 55 N N 1.578 120.272 118.700 -0.011 0.000 2.462 55 N HA 0.111 4.851 4.740 -0.001 0.000 0.242 55 N C -0.682 174.814 175.510 -0.024 0.000 1.010 55 N CA 0.017 53.056 53.050 -0.020 0.000 0.939 55 N CB 1.282 39.757 38.487 -0.020 0.000 1.127 55 N HN 0.083 nan 8.380 nan 0.000 0.509 56 T N -1.663 112.872 114.554 -0.031 0.000 2.943 56 T HA 0.475 4.824 4.350 -0.001 0.000 0.284 56 T C 1.675 176.332 174.700 -0.072 0.000 1.015 56 T CA -0.783 61.297 62.100 -0.034 0.000 1.042 56 T CB 0.988 69.843 68.868 -0.022 0.000 1.055 56 T HN 0.268 nan 8.240 nan 0.000 0.500 57 I N 0.681 121.193 120.570 -0.097 0.000 2.286 57 I HA -0.167 4.003 4.170 -0.001 0.000 0.248 57 I C 2.374 178.382 176.117 -0.182 0.000 1.115 57 I CA 1.143 62.323 61.300 -0.200 0.000 1.392 57 I CB -0.316 37.536 38.000 -0.248 0.000 1.065 57 I HN 0.562 nan 8.210 nan 0.000 0.418 58 M N 0.001 119.536 119.600 -0.109 0.000 2.132 58 M HA -0.168 4.312 4.480 -0.001 0.000 0.263 58 M C 2.154 178.410 176.300 -0.073 0.000 1.065 58 M CA 1.666 56.916 55.300 -0.084 0.000 1.122 58 M CB -1.156 31.415 32.600 -0.048 0.000 1.365 58 M HN 0.238 nan 8.290 nan 0.000 0.411 59 E N -0.592 119.572 120.200 -0.061 0.000 2.072 59 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 59 E C 2.096 178.661 176.600 -0.059 0.000 0.985 59 E CA 0.955 57.327 56.400 -0.048 0.000 0.801 59 E CB -0.028 29.651 29.700 -0.035 0.000 0.750 59 E HN 0.315 nan 8.360 nan 0.000 0.452 60 M N 0.273 119.824 119.600 -0.081 0.000 2.117 60 M HA -0.115 4.365 4.480 -0.001 0.000 0.262 60 M C 2.430 178.674 176.300 -0.094 0.000 1.065 60 M CA 1.237 56.485 55.300 -0.087 0.000 1.114 60 M CB -0.937 31.593 32.600 -0.116 0.000 1.361 60 M HN 0.117 nan 8.290 nan 0.000 0.408 61 A N -0.033 122.712 122.820 -0.124 0.000 1.930 61 A HA 0.046 4.366 4.320 -0.001 0.000 0.217 61 A C 2.413 179.960 177.584 -0.063 0.000 1.175 61 A CA 1.905 53.877 52.037 -0.109 0.000 0.627 61 A CB -0.815 18.102 19.000 -0.139 0.000 0.815 61 A HN 0.471 nan 8.150 nan 0.000 0.443 62 A N -0.253 122.535 122.820 -0.053 0.000 1.902 62 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 62 A C 2.046 179.613 177.584 -0.028 0.000 1.181 62 A CA 1.773 53.789 52.037 -0.034 0.000 0.623 62 A CB -0.526 18.457 19.000 -0.029 0.000 0.818 62 A HN 0.669 nan 8.150 nan 0.000 0.443 63 E N -0.145 120.037 120.200 -0.031 0.000 2.106 63 E HA -0.087 4.262 4.350 -0.001 0.000 0.192 63 E C 2.067 178.654 176.600 -0.021 0.000 0.984 63 E CA 0.935 57.321 56.400 -0.023 0.000 0.806 63 E CB -0.228 29.457 29.700 -0.025 0.000 0.750 63 E HN 0.528 nan 8.360 nan 0.000 0.458 64 A N -0.016 122.788 122.820 -0.028 0.000 1.898 64 A HA 0.106 4.426 4.320 -0.001 0.000 0.216 64 A C 1.913 179.489 177.584 -0.013 0.000 1.181 64 A CA 2.031 54.056 52.037 -0.020 0.000 0.620 64 A CB -0.344 18.640 19.000 -0.027 0.000 0.819 64 A HN 0.538 nan 8.150 nan 0.000 0.442 65 G N -2.692 106.098 108.800 -0.016 0.000 3.826 65 G HA2 0.135 4.095 3.960 -0.001 0.000 0.194 65 G HA3 0.135 4.095 3.960 -0.001 0.000 0.194 65 G C 0.430 175.322 174.900 -0.012 0.000 2.087 65 G CA 0.696 45.790 45.100 -0.010 0.000 1.230 65 G HN 1.442 nan 8.290 nan 0.000 0.393 66 T N -2.134 112.413 114.554 -0.011 0.000 2.838 66 T HA 0.652 5.002 4.350 -0.001 0.000 0.292 66 T C 0.941 175.632 174.700 -0.015 0.000 1.113 66 T CA 0.484 62.578 62.100 -0.010 0.000 1.008 66 T CB 1.841 70.710 68.868 0.003 0.000 1.259 66 T HN 1.207 nan 8.240 nan 0.000 0.520 67 V N 0.584 120.490 119.914 -0.013 0.000 2.626 67 V HA -0.054 4.066 4.120 -0.001 0.000 0.252 67 V C 2.191 178.325 176.094 0.067 0.000 1.067 67 V CA 2.066 64.354 62.300 -0.020 0.000 1.081 67 V CB -1.058 30.761 31.823 -0.006 0.000 0.686 67 V HN 0.908 nan 8.190 nan 0.000 0.468 68 E N 0.512 120.752 120.200 0.067 0.000 2.110 68 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 68 E C 1.911 178.557 176.600 0.076 0.000 0.988 68 E CA 1.710 58.159 56.400 0.081 0.000 0.804 68 E CB -0.337 29.391 29.700 0.047 0.000 0.745 68 E HN 0.703 nan 8.360 nan 0.000 0.458 69 D N 0.126 120.554 120.400 0.046 0.000 2.144 69 D HA -0.104 4.536 4.640 -0.001 0.000 0.200 69 D C 0.801 177.130 176.300 0.049 0.000 0.978 69 D CA 0.281 54.302 54.000 0.036 0.000 0.833 69 D CB -0.294 40.515 40.800 0.014 0.000 0.961 69 D HN 0.126 nan 8.370 nan 0.000 0.470 70 L N 1.797 123.050 121.223 0.050 0.000 2.456 70 L HA 0.052 4.392 4.340 -0.001 0.000 0.272 70 L C 0.317 177.302 176.870 0.192 0.000 1.189 70 L CA 0.168 55.038 54.840 0.051 0.000 0.846 70 L CB 0.557 42.557 42.059 -0.098 0.000 1.111 70 L HN -0.178 nan 8.230 nan 0.000 0.475 71 E N 4.025 124.323 120.200 0.163 0.000 2.248 71 E HA 0.088 4.438 4.350 -0.001 0.000 0.272 71 E C 0.679 177.476 176.600 0.329 0.000 1.008 71 E CA -0.611 55.916 56.400 0.211 0.000 0.856 71 E CB 1.756 31.519 29.700 0.104 0.000 1.120 71 E HN 0.745 nan 8.360 nan 0.000 0.397 72 L N 1.883 123.272 121.223 0.275 0.000 2.141 72 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 72 L C 1.770 178.740 176.870 0.166 0.000 1.094 72 L CA 1.394 56.389 54.840 0.258 0.000 0.763 72 L CB 0.048 42.142 42.059 0.057 0.000 0.908 72 L HN 0.500 nan 8.230 nan 0.000 0.437 73 E N 0.396 120.659 120.200 0.105 0.000 2.051 73 E HA -0.239 4.111 4.350 -0.001 0.000 0.192 73 E C 1.598 178.233 176.600 0.058 0.000 0.991 73 E CA 1.526 57.965 56.400 0.066 0.000 0.799 73 E CB -0.263 29.464 29.700 0.044 0.000 0.748 73 E HN 0.567 nan 8.360 nan 0.000 0.449 74 D N -0.113 120.321 120.400 0.057 0.000 2.351 74 D HA -0.115 4.525 4.640 -0.001 0.000 0.216 74 D C 1.778 178.089 176.300 0.018 0.000 0.968 74 D CA 0.757 54.774 54.000 0.029 0.000 0.899 74 D CB 0.195 41.004 40.800 0.016 0.000 0.907 74 D HN 0.176 nan 8.370 nan 0.000 0.514 75 V N -2.317 117.622 119.914 0.042 0.000 3.570 75 V HA 0.281 4.400 4.120 -0.001 0.000 0.257 75 V C 0.537 176.661 176.094 0.051 0.000 1.272 75 V CA -0.412 61.905 62.300 0.028 0.000 1.079 75 V CB -0.191 31.640 31.823 0.013 0.000 0.829 75 V HN 0.001 nan 8.190 nan 0.000 0.454 76 L N 2.295 123.559 121.223 0.068 0.000 2.264 76 L HA 0.568 4.907 4.340 -0.001 0.000 0.287 76 L C -0.212 176.676 176.870 0.029 0.000 1.039 76 L CA -0.008 54.865 54.840 0.055 0.000 0.829 76 L CB 0.724 42.825 42.059 0.070 0.000 1.211 76 L HN 0.116 nan 8.230 nan 0.000 0.427 77 K N 4.104 124.513 120.400 0.015 0.000 2.164 77 K HA 0.777 5.097 4.320 -0.001 0.000 0.258 77 K C -0.728 175.867 176.600 -0.009 0.000 0.951 77 K CA -0.723 55.564 56.287 0.000 0.000 0.844 77 K CB 1.866 34.362 32.500 -0.007 0.000 1.099 77 K HN 0.652 nan 8.250 nan 0.000 0.435 78 A N 1.753 124.563 122.820 -0.017 0.000 2.276 78 A HA 0.665 4.985 4.320 -0.001 0.000 0.316 78 A C 0.073 177.631 177.584 -0.043 0.000 1.229 78 A CA -0.285 51.737 52.037 -0.026 0.000 0.851 78 A CB 1.004 19.990 19.000 -0.023 0.000 1.165 78 A HN 0.840 nan 8.150 nan 0.000 0.513 79 G N 0.125 108.896 108.800 -0.048 0.000 3.247 79 G HA2 0.433 4.392 3.960 -0.001 0.000 0.163 79 G HA3 0.433 4.392 3.960 -0.001 0.000 0.163 79 G C -0.496 174.388 174.900 -0.026 0.000 1.206 79 G CA -0.503 44.554 45.100 -0.071 0.000 0.918 79 G HN 0.734 nan 8.290 nan 0.000 0.625 80 Y N 1.093 121.321 120.300 -0.121 0.000 2.610 80 Y HA 0.338 4.888 4.550 -0.001 0.000 0.332 80 Y C 1.362 177.246 175.900 -0.027 0.000 1.201 80 Y CA 1.101 59.172 58.100 -0.049 0.000 1.465 80 Y CB 0.604 39.068 38.460 0.006 0.000 1.283 80 Y HN 1.273 nan 8.280 nan 0.000 0.563 81 G N 2.962 111.282 108.800 -0.800 0.000 2.184 81 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.264 81 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.264 81 G C 1.049 175.790 174.900 -0.265 0.000 0.975 81 G CA 0.725 45.444 45.100 -0.634 0.000 0.642 81 G HN 2.157 nan 8.290 nan 0.000 0.536 82 G N -2.055 106.640 108.800 -0.174 0.000 2.153 82 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.252 82 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.252 82 G C 0.464 175.324 174.900 -0.068 0.000 0.994 82 G CA 0.632 45.676 45.100 -0.094 0.000 0.698 82 G HN 1.675 nan 8.290 nan 0.000 0.521 83 V N 0.817 120.688 119.914 -0.072 0.000 2.572 83 V HA 0.208 4.327 4.120 -0.001 0.000 0.291 83 V C 1.099 177.181 176.094 -0.019 0.000 1.039 83 V CA 0.108 62.387 62.300 -0.035 0.000 1.055 83 V CB 1.152 32.959 31.823 -0.027 0.000 0.969 83 V HN 0.352 nan 8.190 nan 0.000 0.482 84 K N 3.605 123.999 120.400 -0.009 0.000 2.322 84 K HA 0.415 4.735 4.320 -0.001 0.000 0.283 84 K C -0.776 175.821 176.600 -0.004 0.000 1.042 84 K CA -0.250 56.035 56.287 -0.005 0.000 0.958 84 K CB 0.612 33.111 32.500 -0.002 0.000 0.984 84 K HN 0.676 nan 8.250 nan 0.000 0.473 85 C N 3.043 122.343 119.300 -0.000 0.000 2.441 85 C HA 0.619 5.079 4.460 -0.001 0.000 0.318 85 C C -0.571 174.427 174.990 0.013 0.000 1.222 85 C CA -0.889 58.129 59.018 0.000 0.000 1.474 85 C CB 1.152 28.888 27.740 -0.006 0.000 2.125 85 C HN 0.656 nan 8.230 nan 0.000 0.479 86 V N 3.649 123.573 119.914 0.017 0.000 2.932 86 V HA 0.648 4.768 4.120 -0.001 0.000 0.307 86 V C -1.640 174.471 176.094 0.029 0.000 1.147 86 V CA -0.171 62.150 62.300 0.034 0.000 0.951 86 V CB 2.226 34.090 31.823 0.068 0.000 1.031 86 V HN 0.871 nan 8.190 nan 0.000 0.426 87 E N 3.328 123.543 120.200 0.025 0.000 2.210 87 E HA 0.449 4.798 4.350 -0.001 0.000 0.266 87 E C 0.284 176.896 176.600 0.020 0.000 0.883 87 E CA -0.442 55.973 56.400 0.024 0.000 0.761 87 E CB 2.192 31.900 29.700 0.013 0.000 1.156 87 E HN 0.705 nan 8.360 nan 0.000 0.412 88 S N 1.525 117.246 115.700 0.036 0.000 2.355 88 S HA 0.026 4.496 4.470 -0.001 0.000 0.222 88 S C 1.036 175.638 174.600 0.003 0.000 1.031 88 S CA 1.011 59.224 58.200 0.022 0.000 0.993 88 S CB -0.174 63.048 63.200 0.036 0.000 0.859 88 S HN 0.873 nan 8.310 nan 0.000 0.453 89 G N -0.055 108.757 108.800 0.020 0.000 2.632 89 G HA2 0.328 4.288 3.960 -0.001 0.000 0.224 89 G HA3 0.328 4.288 3.960 -0.001 0.000 0.224 89 G C -0.028 174.887 174.900 0.026 0.000 1.341 89 G CA -0.649 44.461 45.100 0.016 0.000 0.880 89 G HN 1.452 nan 8.290 nan 0.000 0.566 90 G N -1.503 107.310 108.800 0.021 0.000 2.356 90 G HA2 0.669 4.629 3.960 -0.001 0.000 0.300 90 G HA3 0.669 4.629 3.960 -0.001 0.000 0.300 90 G C -2.884 172.034 174.900 0.030 0.000 1.331 90 G CA 0.490 45.609 45.100 0.031 0.000 0.905 90 G HN 1.324 nan 8.290 nan 0.000 0.587 91 P HA 0.335 nan 4.420 nan 0.000 0.272 91 P C -0.131 177.188 177.300 0.032 0.000 1.240 91 P CA 0.003 63.121 63.100 0.029 0.000 0.791 91 P CB 1.044 32.763 31.700 0.031 0.000 0.978 92 E N 0.831 121.045 120.200 0.023 0.000 2.369 92 E HA 0.234 4.583 4.350 -0.001 0.000 0.255 92 E C -1.997 174.617 176.600 0.024 0.000 1.172 92 E CA -1.502 54.910 56.400 0.020 0.000 0.932 92 E CB -0.620 29.088 29.700 0.013 0.000 1.040 92 E HN 0.402 nan 8.360 nan 0.000 0.454 93 P HA 0.076 nan 4.420 nan 0.000 0.271 93 P C 0.270 177.582 177.300 0.020 0.000 1.216 93 P CA 0.573 63.685 63.100 0.022 0.000 0.776 93 P CB 0.616 32.324 31.700 0.015 0.000 0.881 94 G N 0.356 109.171 108.800 0.024 0.000 2.175 94 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.244 94 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.244 94 G C -0.120 174.793 174.900 0.022 0.000 0.982 94 G CA 0.065 45.178 45.100 0.021 0.000 0.641 94 G HN 0.702 nan 8.290 nan 0.000 0.527 95 V N -0.693 119.237 119.914 0.025 0.000 3.159 95 V HA 0.860 4.980 4.120 -0.001 0.000 0.308 95 V C 1.123 177.234 176.094 0.028 0.000 1.190 95 V CA 1.309 63.623 62.300 0.023 0.000 1.037 95 V CB 1.539 33.373 31.823 0.017 0.000 1.060 95 V HN 2.352 nan 8.190 nan 0.000 0.437 96 G N 2.171 110.985 108.800 0.024 0.000 2.552 96 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.265 96 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.265 96 G C -0.003 174.918 174.900 0.035 0.000 1.234 96 G CA 0.224 45.339 45.100 0.025 0.000 0.944 96 G HN 2.063 nan 8.290 nan 0.000 0.568 97 C N 0.135 119.457 119.300 0.037 0.000 2.781 97 C HA 0.774 5.234 4.460 -0.001 0.000 0.348 97 C C 1.550 176.568 174.990 0.048 0.000 1.051 97 C CA 0.444 59.491 59.018 0.048 0.000 1.347 97 C CB 0.226 27.981 27.740 0.026 0.000 1.846 97 C HN 2.045 nan 8.230 nan 0.000 0.473 98 A N 3.617 126.503 122.820 0.110 0.000 2.015 98 A HA 0.148 4.468 4.320 -0.001 0.000 0.219 98 A C 2.106 179.646 177.584 -0.072 0.000 1.163 98 A CA 2.031 54.146 52.037 0.129 0.000 0.646 98 A CB -0.639 18.561 19.000 0.333 0.000 0.806 98 A HN 1.394 nan 8.150 nan 0.000 0.448 99 G N -0.100 108.635 108.800 -0.108 0.000 2.418 99 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.217 99 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.217 99 G C 1.685 176.417 174.900 -0.280 0.000 1.158 99 G CA 1.215 46.063 45.100 -0.420 0.000 0.771 99 G HN 0.525 nan 8.290 nan 0.000 0.545 100 R N 1.069 121.494 120.500 -0.125 0.000 2.148 100 R HA 0.070 4.410 4.340 -0.001 0.000 0.227 100 R C 2.561 178.811 176.300 -0.084 0.000 1.103 100 R CA 1.607 57.656 56.100 -0.085 0.000 0.983 100 R CB -1.093 29.183 30.300 -0.039 0.000 0.874 100 R HN 0.239 nan 8.270 nan 0.000 0.451 101 G N -0.393 108.355 108.800 -0.087 0.000 2.440 101 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.218 101 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.218 101 G C 1.366 176.221 174.900 -0.075 0.000 1.154 101 G CA 1.054 46.117 45.100 -0.062 0.000 0.767 101 G HN 0.240 nan 8.290 nan 0.000 0.552 102 V N 1.154 120.979 119.914 -0.148 0.000 2.358 102 V HA -0.124 3.996 4.120 -0.001 0.000 0.246 102 V C 2.785 178.832 176.094 -0.078 0.000 1.047 102 V CA 1.485 63.707 62.300 -0.130 0.000 1.035 102 V CB -0.395 31.259 31.823 -0.282 0.000 0.658 102 V HN 0.394 nan 8.190 nan 0.000 0.452 103 I N 0.094 120.602 120.570 -0.102 0.000 2.226 103 I HA -0.234 3.936 4.170 -0.001 0.000 0.245 103 I C 2.558 178.666 176.117 -0.015 0.000 1.100 103 I CA 1.856 63.121 61.300 -0.057 0.000 1.374 103 I CB -0.756 37.208 38.000 -0.061 0.000 1.057 103 I HN 0.290 nan 8.210 nan 0.000 0.413 104 T N 0.739 115.284 114.554 -0.014 0.000 2.746 104 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 104 T C 2.056 176.794 174.700 0.063 0.000 1.039 104 T CA 1.535 63.644 62.100 0.016 0.000 1.142 104 T CB -0.297 68.567 68.868 -0.007 0.000 0.866 104 T HN 0.486 nan 8.240 nan 0.000 0.444 105 A N 1.490 124.340 122.820 0.050 0.000 1.898 105 A HA -0.002 4.318 4.320 -0.001 0.000 0.216 105 A C 2.233 179.915 177.584 0.164 0.000 1.181 105 A CA 0.971 53.071 52.037 0.104 0.000 0.620 105 A CB -0.570 18.466 19.000 0.061 0.000 0.819 105 A HN 0.387 nan 8.150 nan 0.000 0.442 106 I N 0.757 121.394 120.570 0.111 0.000 2.226 106 I HA -0.204 3.966 4.170 -0.001 0.000 0.245 106 I C 1.815 177.948 176.117 0.027 0.000 1.100 106 I CA 1.354 62.719 61.300 0.107 0.000 1.374 106 I CB -1.640 36.405 38.000 0.075 0.000 1.057 106 I HN 0.303 nan 8.210 nan 0.000 0.413 107 N N 0.712 119.430 118.700 0.030 0.000 2.244 107 N HA -0.190 4.549 4.740 -0.001 0.000 0.183 107 N C 1.793 177.303 175.510 0.001 0.000 1.016 107 N CA 0.954 54.000 53.050 -0.006 0.000 0.866 107 N CB -0.528 37.966 38.487 0.011 0.000 0.980 107 N HN 0.315 nan 8.380 nan 0.000 0.430 108 F N 1.490 121.408 119.950 -0.052 0.000 2.146 108 F HA 0.002 4.528 4.527 -0.001 0.000 0.298 108 F C 1.956 177.720 175.800 -0.061 0.000 1.096 108 F CA 0.962 58.936 58.000 -0.043 0.000 1.275 108 F CB -0.316 38.670 39.000 -0.023 0.000 1.008 108 F HN -0.086 nan 8.300 nan 0.000 0.480 109 L N 0.131 121.312 121.223 -0.069 0.000 2.093 109 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 109 L C 2.494 179.134 176.870 -0.383 0.000 1.085 109 L CA 1.795 56.526 54.840 -0.182 0.000 0.755 109 L CB -0.801 41.279 42.059 0.035 0.000 0.904 109 L HN 0.238 nan 8.230 nan 0.000 0.435 110 E N 0.269 120.227 120.200 -0.403 0.000 2.072 110 E HA -0.280 4.069 4.350 -0.001 0.000 0.191 110 E C 2.066 178.485 176.600 -0.301 0.000 0.985 110 E CA 1.258 57.392 56.400 -0.443 0.000 0.801 110 E CB 0.163 29.662 29.700 -0.335 0.000 0.750 110 E HN 0.328 nan 8.360 nan 0.000 0.452 111 E N 0.706 120.741 120.200 -0.276 0.000 2.072 111 E HA -0.175 4.175 4.350 -0.001 0.000 0.191 111 E C 1.640 178.070 176.600 -0.283 0.000 0.985 111 E CA 1.210 57.465 56.400 -0.241 0.000 0.801 111 E CB 0.026 29.601 29.700 -0.208 0.000 0.750 111 E HN 0.180 nan 8.360 nan 0.000 0.452 112 E N -0.553 119.379 120.200 -0.446 0.000 2.515 112 E HA -0.022 4.328 4.350 -0.001 0.000 0.201 112 E C 0.852 177.320 176.600 -0.220 0.000 1.071 112 E CA 0.797 56.956 56.400 -0.401 0.000 0.880 112 E CB -0.069 29.234 29.700 -0.661 0.000 0.828 112 E HN 0.442 nan 8.360 nan 0.000 0.540 113 G N 0.850 109.538 108.800 -0.186 0.000 2.160 113 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.244 113 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.244 113 G C 1.100 175.988 174.900 -0.020 0.000 1.022 113 G CA 0.636 45.681 45.100 -0.092 0.000 0.741 113 G HN 0.437 nan 8.290 nan 0.000 0.508 114 A N -0.793 122.022 122.820 -0.010 0.000 2.019 114 A HA 0.138 4.457 4.320 -0.001 0.000 0.219 114 A C 1.838 179.611 177.584 0.315 0.000 1.164 114 A CA 2.083 54.202 52.037 0.136 0.000 0.644 114 A CB -0.353 18.755 19.000 0.179 0.000 0.805 114 A HN 0.693 nan 8.150 nan 0.000 0.449 115 Y N -0.445 119.835 120.300 -0.033 0.000 2.546 115 Y HA 0.159 4.709 4.550 -0.000 0.000 0.287 115 Y C 1.231 177.114 175.900 -0.028 0.000 1.158 115 Y CA 0.051 58.138 58.100 -0.021 0.000 1.307 115 Y CB -0.324 38.133 38.460 -0.005 0.000 1.036 115 Y HN 0.486 nan 8.280 nan 0.000 0.532 116 E N 1.663 121.933 120.200 0.115 0.000 2.122 116 E HA 0.186 4.536 4.350 -0.001 0.000 0.288 116 E C -1.110 175.505 176.600 0.024 0.000 1.260 116 E CA -0.033 56.394 56.400 0.046 0.000 1.344 116 E CB -0.347 29.362 29.700 0.016 0.000 1.337 116 E HN 0.263 nan 8.360 nan 0.000 0.484 117 D N 0.026 120.437 120.400 0.017 0.000 2.664 117 D HA 0.043 4.683 4.640 -0.001 0.000 0.292 117 D C -0.903 175.385 176.300 -0.021 0.000 1.214 117 D CA -0.632 53.367 54.000 -0.003 0.000 0.932 117 D CB 0.926 41.725 40.800 -0.003 0.000 1.420 117 D HN 0.223 nan 8.370 nan 0.000 0.471 118 D N 0.865 121.248 120.400 -0.029 0.000 3.134 118 D HA 0.063 4.703 4.640 -0.001 0.000 0.248 118 D C -0.351 175.913 176.300 -0.061 0.000 1.273 118 D CA -0.152 53.822 54.000 -0.043 0.000 0.904 118 D CB -0.246 40.532 40.800 -0.037 0.000 1.089 118 D HN 0.194 nan 8.370 nan 0.000 0.478 119 L N 1.064 122.244 121.223 -0.071 0.000 2.319 119 L HA 0.086 4.426 4.340 -0.001 0.000 0.280 119 L C 1.318 178.097 176.870 -0.153 0.000 1.099 119 L CA -0.548 54.238 54.840 -0.090 0.000 0.828 119 L CB 1.193 43.198 42.059 -0.090 0.000 1.150 119 L HN -0.086 nan 8.230 nan 0.000 0.442 120 D N 2.811 123.099 120.400 -0.186 0.000 2.123 120 D HA -0.019 4.621 4.640 -0.001 0.000 0.200 120 D C -0.171 175.703 176.300 -0.710 0.000 0.976 120 D CA 1.716 55.445 54.000 -0.452 0.000 0.831 120 D CB 0.213 40.742 40.800 -0.452 0.000 0.974 120 D HN 0.196 nan 8.370 nan 0.000 0.469 121 F N -0.829 119.090 119.950 -0.052 0.000 2.601 121 F HA 0.409 4.935 4.527 -0.001 0.000 0.309 121 F C -0.490 175.214 175.800 -0.160 0.000 1.089 121 F CA -1.147 56.788 58.000 -0.107 0.000 0.940 121 F CB 2.045 41.029 39.000 -0.027 0.000 1.273 121 F HN -0.455 nan 8.300 nan 0.000 0.450 122 V N 2.519 122.369 119.914 -0.107 0.000 2.588 122 V HA 0.496 4.615 4.120 -0.001 0.000 0.304 122 V C -1.117 174.755 176.094 -0.370 0.000 1.042 122 V CA -0.901 61.259 62.300 -0.233 0.000 0.877 122 V CB 1.901 33.470 31.823 -0.423 0.000 0.996 122 V HN 0.550 nan 8.190 nan 0.000 0.425 123 F N 3.471 123.318 119.950 -0.172 0.000 2.482 123 F HA 0.646 5.172 4.527 -0.000 0.000 0.331 123 F C -0.469 175.201 175.800 -0.216 0.000 1.115 123 F CA -0.611 57.340 58.000 -0.081 0.000 0.955 123 F CB 1.725 40.698 39.000 -0.045 0.000 1.136 123 F HN 0.371 nan 8.300 nan 0.000 0.452 124 Y N 1.342 121.706 120.300 0.106 0.000 2.328 124 Y HA 0.306 4.856 4.550 -0.000 0.000 0.337 124 Y C -0.335 175.566 175.900 0.002 0.000 0.966 124 Y CA -1.073 57.053 58.100 0.042 0.000 1.136 124 Y CB 1.307 39.762 38.460 -0.008 0.000 1.170 124 Y HN 0.409 nan 8.280 nan 0.000 0.470 125 D N 3.396 123.868 120.400 0.120 0.000 2.373 125 D HA 0.402 5.042 4.640 -0.001 0.000 0.227 125 D C -0.973 175.338 176.300 0.018 0.000 1.091 125 D CA -0.164 53.858 54.000 0.038 0.000 0.840 125 D CB 1.030 41.846 40.800 0.027 0.000 1.060 125 D HN 0.235 nan 8.370 nan 0.000 0.502 126 V N 3.522 123.378 119.914 -0.095 0.000 2.834 126 V HA 0.353 4.472 4.120 -0.001 0.000 0.313 126 V C 0.557 176.664 176.094 0.021 0.000 1.060 126 V CA -1.186 61.093 62.300 -0.037 0.000 0.989 126 V CB 1.575 33.261 31.823 -0.228 0.000 1.041 126 V HN 0.530 nan 8.190 nan 0.000 0.459 127 L N 2.344 123.612 121.223 0.074 0.000 2.485 127 L HA 0.367 4.707 4.340 -0.001 0.000 0.275 127 L C 1.538 178.393 176.870 -0.024 0.000 1.207 127 L CA 1.194 56.009 54.840 -0.042 0.000 0.855 127 L CB 0.919 42.813 42.059 -0.274 0.000 1.114 127 L HN 0.779 nan 8.230 nan 0.000 0.485 128 G N 2.540 111.324 108.800 -0.026 0.000 2.440 128 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.218 128 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.218 128 G C 0.304 175.200 174.900 -0.007 0.000 1.154 128 G CA 0.459 45.568 45.100 0.014 0.000 0.767 128 G HN 0.702 nan 8.290 nan 0.000 0.552 129 D N 0.590 120.933 120.400 -0.096 0.000 2.347 129 D HA 0.322 4.962 4.640 -0.001 0.000 0.235 129 D C -0.217 175.976 176.300 -0.178 0.000 1.149 129 D CA -0.131 53.805 54.000 -0.107 0.000 0.850 129 D CB 1.973 42.703 40.800 -0.116 0.000 1.061 129 D HN -0.082 nan 8.370 nan 0.000 0.487 130 V N 4.017 123.901 119.914 -0.050 0.000 2.096 130 V HA -0.028 4.092 4.120 -0.001 0.000 0.259 130 V C 1.804 177.928 176.094 0.051 0.000 1.420 130 V CA -0.239 62.081 62.300 0.032 0.000 1.336 130 V CB 0.187 32.036 31.823 0.043 0.000 1.394 130 V HN 0.455 nan 8.190 nan 0.000 0.494 131 V N -0.208 119.719 119.914 0.021 0.000 3.041 131 V HA 0.056 4.176 4.120 -0.001 0.000 0.260 131 V C 0.839 177.020 176.094 0.146 0.000 1.105 131 V CA 0.594 62.934 62.300 0.066 0.000 1.125 131 V CB -0.930 30.907 31.823 0.024 0.000 0.730 131 V HN 0.819 nan 8.190 nan 0.000 0.479 132 C N -3.159 116.295 119.300 0.256 0.000 3.311 132 C HA 0.834 5.293 4.460 -0.001 0.000 0.325 132 C C 1.864 176.979 174.990 0.209 0.000 1.352 132 C CA -0.244 58.903 59.018 0.215 0.000 1.308 132 C CB 1.023 28.886 27.740 0.206 0.000 1.619 132 C HN 0.484 nan 8.230 nan 0.000 0.469 133 G N 1.080 109.966 108.800 0.143 0.000 2.547 133 G HA2 -0.015 3.945 3.960 -0.001 0.000 0.221 133 G HA3 -0.015 3.945 3.960 -0.001 0.000 0.221 133 G C 1.520 176.459 174.900 0.065 0.000 1.140 133 G CA 1.754 46.935 45.100 0.135 0.000 0.760 133 G HN 1.750 nan 8.290 nan 0.000 0.583 134 G N 0.212 109.006 108.800 -0.010 0.000 2.469 134 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.220 134 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.220 134 G C 1.435 176.176 174.900 -0.264 0.000 1.136 134 G CA 0.731 45.726 45.100 -0.174 0.000 0.759 134 G HN 0.394 nan 8.290 nan 0.000 0.562 135 F N 0.947 120.926 119.950 0.049 0.000 2.802 135 F HA 0.371 4.898 4.527 -0.000 0.000 0.300 135 F C 2.376 178.216 175.800 0.067 0.000 1.168 135 F CA 0.383 58.427 58.000 0.073 0.000 1.433 135 F CB 0.356 39.416 39.000 0.100 0.000 1.115 135 F HN 0.229 nan 8.300 nan 0.000 0.582 136 A N -0.987 121.872 122.820 0.066 0.000 2.390 136 A HA 0.158 4.477 4.320 -0.001 0.000 0.232 136 A C 1.847 179.248 177.584 -0.305 0.000 1.233 136 A CA -0.031 51.916 52.037 -0.149 0.000 0.907 136 A CB -0.396 18.463 19.000 -0.235 0.000 0.967 136 A HN 0.248 nan 8.150 nan 0.000 0.512 137 M N 1.151 120.653 119.600 -0.163 0.000 2.159 137 M HA -0.004 4.475 4.480 -0.001 0.000 0.263 137 M C -1.297 174.869 176.300 -0.222 0.000 1.063 137 M CA 1.876 57.078 55.300 -0.164 0.000 1.110 137 M CB -0.944 31.592 32.600 -0.107 0.000 1.374 137 M HN 0.113 nan 8.290 nan 0.000 0.411 138 P HA -0.072 nan 4.420 nan 0.000 0.223 138 P C 0.859 177.878 177.300 -0.468 0.000 1.144 138 P CA 1.237 64.006 63.100 -0.551 0.000 0.783 138 P CB -0.575 30.856 31.700 -0.448 0.000 0.771 139 I N -5.425 114.954 120.570 -0.319 0.000 3.877 139 I HA 0.328 4.498 4.170 -0.001 0.000 0.332 139 I C 0.520 176.470 176.117 -0.278 0.000 1.525 139 I CA -0.594 60.540 61.300 -0.276 0.000 1.146 139 I CB 0.130 37.990 38.000 -0.233 0.000 1.137 139 I HN -0.284 nan 8.210 nan 0.000 0.424 140 R N 1.196 121.556 120.500 -0.234 0.000 2.527 140 R HA 0.382 4.722 4.340 -0.001 0.000 0.243 140 R C 0.147 176.428 176.300 -0.033 0.000 1.206 140 R CA -0.862 55.181 56.100 -0.095 0.000 1.134 140 R CB 0.571 30.840 30.300 -0.052 0.000 1.347 140 R HN 0.195 nan 8.270 nan 0.000 0.580 141 E N 1.959 122.169 120.200 0.017 0.000 2.442 141 E HA -0.104 4.245 4.350 -0.001 0.000 0.262 141 E C -0.055 176.553 176.600 0.014 0.000 1.004 141 E CA 0.523 56.934 56.400 0.018 0.000 0.928 141 E CB 0.241 29.957 29.700 0.027 0.000 0.937 141 E HN 0.494 nan 8.360 nan 0.000 0.446 142 N N 0.932 119.647 118.700 0.026 0.000 2.850 142 N HA -0.158 4.582 4.740 -0.001 0.000 0.249 142 N C -0.214 175.354 175.510 0.096 0.000 1.060 142 N CA 1.129 54.211 53.050 0.054 0.000 0.825 142 N CB -0.381 38.131 38.487 0.042 0.000 1.132 142 N HN 0.394 nan 8.380 nan 0.000 0.564 143 K N 0.117 120.543 120.400 0.044 0.000 2.082 143 K HA 0.718 5.038 4.320 -0.001 0.000 0.246 143 K C 0.242 176.825 176.600 -0.028 0.000 1.061 143 K CA -0.130 56.170 56.287 0.022 0.000 0.952 143 K CB -0.110 32.310 32.500 -0.133 0.000 1.513 143 K HN 0.054 nan 8.250 nan 0.000 0.631 144 A N 0.975 123.705 122.820 -0.150 0.000 2.587 144 A HA -0.059 4.261 4.320 -0.001 0.000 0.233 144 A C 0.621 178.169 177.584 -0.059 0.000 1.049 144 A CA 0.817 52.803 52.037 -0.084 0.000 0.754 144 A CB 0.010 18.928 19.000 -0.136 0.000 0.977 144 A HN 0.579 nan 8.150 nan 0.000 0.509 145 Q N -0.043 119.732 119.800 -0.042 0.000 2.245 145 Q HA 0.161 4.501 4.340 -0.001 0.000 0.236 145 Q C -0.456 175.504 176.000 -0.067 0.000 0.842 145 Q CA 0.555 56.336 55.803 -0.037 0.000 0.945 145 Q CB 0.622 29.350 28.738 -0.017 0.000 1.122 145 Q HN 0.880 nan 8.270 nan 0.000 0.506 146 E N 0.060 120.195 120.200 -0.109 0.000 2.234 146 E HA 0.484 4.833 4.350 -0.001 0.000 0.266 146 E C -1.153 175.251 176.600 -0.326 0.000 0.877 146 E CA -0.443 55.812 56.400 -0.241 0.000 0.758 146 E CB 2.490 32.045 29.700 -0.241 0.000 1.170 146 E HN 0.072 nan 8.360 nan 0.000 0.415 147 I N 2.699 123.024 120.570 -0.408 0.000 2.509 147 I HA 0.370 4.539 4.170 -0.001 0.000 0.293 147 I C -1.330 174.529 176.117 -0.430 0.000 1.020 147 I CA -0.877 60.282 61.300 -0.236 0.000 1.088 147 I CB 1.125 39.124 38.000 -0.001 0.000 1.267 147 I HN 0.438 nan 8.210 nan 0.000 0.430 148 Y N 5.930 126.332 120.300 0.170 0.000 2.391 148 Y HA 0.582 5.131 4.550 -0.000 0.000 0.341 148 Y C -0.273 175.722 175.900 0.159 0.000 0.965 148 Y CA -0.923 57.263 58.100 0.144 0.000 1.067 148 Y CB 1.833 40.380 38.460 0.143 0.000 1.199 148 Y HN 0.289 nan 8.280 nan 0.000 0.450 149 I N 3.727 124.460 120.570 0.272 0.000 2.389 149 I HA 0.369 4.539 4.170 -0.001 0.000 0.288 149 I C -0.867 175.343 176.117 0.155 0.000 0.999 149 I CA -0.965 60.458 61.300 0.205 0.000 1.129 149 I CB 1.468 39.557 38.000 0.149 0.000 1.288 149 I HN 0.230 nan 8.210 nan 0.000 0.444 150 V N 6.282 126.272 119.914 0.127 0.000 2.406 150 V HA 0.289 4.408 4.120 -0.001 0.000 0.272 150 V C 0.283 176.402 176.094 0.042 0.000 1.043 150 V CA -0.311 62.032 62.300 0.071 0.000 0.915 150 V CB 0.644 32.501 31.823 0.056 0.000 0.988 150 V HN 0.998 nan 8.190 nan 0.000 0.466 151 C N 2.768 122.073 119.300 0.010 0.000 3.277 151 C HA 1.050 5.510 4.460 -0.001 0.000 0.367 151 C C 0.091 175.047 174.990 -0.055 0.000 1.949 151 C CA -0.323 58.687 59.018 -0.013 0.000 1.428 151 C CB 1.507 29.245 27.740 -0.004 0.000 2.409 151 C HN 0.905 nan 8.230 nan 0.000 0.460 152 S N -1.578 114.082 115.700 -0.066 0.000 2.615 152 S HA 0.597 5.066 4.470 -0.001 0.000 0.269 152 S C 0.355 174.910 174.600 -0.075 0.000 1.161 152 S CA 0.255 58.401 58.200 -0.091 0.000 0.817 152 S CB 0.745 63.892 63.200 -0.088 0.000 1.131 152 S HN 2.119 nan 8.310 nan 0.000 0.467 153 G N -0.287 108.476 108.800 -0.061 0.000 2.708 153 G HA2 0.069 4.029 3.960 -0.001 0.000 0.210 153 G HA3 0.069 4.029 3.960 -0.001 0.000 0.210 153 G C 0.333 175.191 174.900 -0.070 0.000 1.141 153 G CA 0.385 45.456 45.100 -0.050 0.000 0.788 153 G HN 0.829 nan 8.290 nan 0.000 0.531 154 E N -0.618 119.533 120.200 -0.082 0.000 2.374 154 E HA 0.312 4.662 4.350 -0.001 0.000 0.260 154 E C 1.556 178.047 176.600 -0.182 0.000 1.101 154 E CA -0.563 55.775 56.400 -0.104 0.000 0.907 154 E CB 0.535 30.186 29.700 -0.081 0.000 1.014 154 E HN 0.101 nan 8.360 nan 0.000 0.427 155 M N 2.617 122.069 119.600 -0.247 0.000 2.117 155 M HA -0.221 4.259 4.480 -0.001 0.000 0.262 155 M C 2.231 178.133 176.300 -0.662 0.000 1.065 155 M CA 1.822 56.803 55.300 -0.531 0.000 1.114 155 M CB -0.326 31.985 32.600 -0.482 0.000 1.361 155 M HN 0.699 nan 8.290 nan 0.000 0.408 156 M N -0.542 118.882 119.600 -0.295 0.000 2.132 156 M HA -0.017 4.463 4.480 -0.001 0.000 0.263 156 M C 2.257 178.519 176.300 -0.062 0.000 1.065 156 M CA 1.987 57.220 55.300 -0.113 0.000 1.122 156 M CB -0.843 31.739 32.600 -0.030 0.000 1.365 156 M HN 0.115 nan 8.290 nan 0.000 0.411 157 A N 0.891 123.663 122.820 -0.081 0.000 1.930 157 A HA -0.039 4.280 4.320 -0.001 0.000 0.217 157 A C 2.192 179.760 177.584 -0.028 0.000 1.175 157 A CA 1.876 53.891 52.037 -0.038 0.000 0.627 157 A CB -0.706 18.266 19.000 -0.047 0.000 0.815 157 A HN 0.643 nan 8.150 nan 0.000 0.443 158 M N -1.894 117.653 119.600 -0.087 0.000 2.132 158 M HA -0.113 4.367 4.480 -0.001 0.000 0.263 158 M C 2.142 178.496 176.300 0.091 0.000 1.065 158 M CA 1.558 56.835 55.300 -0.039 0.000 1.122 158 M CB -0.551 31.983 32.600 -0.110 0.000 1.365 158 M HN 0.580 nan 8.290 nan 0.000 0.411 159 Y N -0.069 120.233 120.300 0.003 0.000 2.165 159 Y HA -0.258 4.292 4.550 -0.000 0.000 0.286 159 Y C 2.679 178.580 175.900 0.003 0.000 1.155 159 Y CA 0.465 58.567 58.100 0.003 0.000 1.164 159 Y CB -0.380 38.082 38.460 0.004 0.000 0.978 159 Y HN 0.305 nan 8.280 nan 0.000 0.513 160 A N 0.293 123.218 122.820 0.175 0.000 1.898 160 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 160 A C 2.393 180.020 177.584 0.071 0.000 1.181 160 A CA 1.543 53.638 52.037 0.097 0.000 0.620 160 A CB -1.058 17.985 19.000 0.073 0.000 0.819 160 A HN 0.425 nan 8.150 nan 0.000 0.442 161 A N 0.138 123.000 122.820 0.069 0.000 1.902 161 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 161 A C 2.071 179.684 177.584 0.049 0.000 1.181 161 A CA 1.773 53.844 52.037 0.057 0.000 0.623 161 A CB -0.789 18.241 19.000 0.050 0.000 0.818 161 A HN 0.701 nan 8.150 nan 0.000 0.443 162 N N -0.423 118.316 118.700 0.064 0.000 2.142 162 N HA -0.178 4.562 4.740 -0.001 0.000 0.186 162 N C 1.837 177.366 175.510 0.031 0.000 1.023 162 N CA 1.398 54.479 53.050 0.052 0.000 0.852 162 N CB -0.298 38.234 38.487 0.076 0.000 0.998 162 N HN 0.709 nan 8.380 nan 0.000 0.424 163 N N 0.454 119.176 118.700 0.036 0.000 2.120 163 N HA -0.093 4.647 4.740 -0.001 0.000 0.188 163 N C 1.973 177.479 175.510 -0.007 0.000 1.024 163 N CA 0.604 53.662 53.050 0.013 0.000 0.852 163 N CB 0.052 38.551 38.487 0.021 0.000 1.003 163 N HN 0.208 nan 8.380 nan 0.000 0.424 164 I N 0.472 121.034 120.570 -0.013 0.000 2.361 164 I HA -0.224 3.946 4.170 -0.001 0.000 0.251 164 I C 2.170 178.244 176.117 -0.072 0.000 1.133 164 I CA 0.785 62.045 61.300 -0.068 0.000 1.413 164 I CB -0.089 37.867 38.000 -0.072 0.000 1.073 164 I HN 0.125 nan 8.210 nan 0.000 0.424 165 S N 0.313 115.995 115.700 -0.030 0.000 2.402 165 S HA -0.143 4.326 4.470 -0.001 0.000 0.229 165 S C 1.907 176.497 174.600 -0.017 0.000 1.021 165 S CA 1.045 59.233 58.200 -0.020 0.000 0.974 165 S CB -0.108 63.093 63.200 0.001 0.000 0.800 165 S HN 0.389 nan 8.310 nan 0.000 0.484 166 K N 0.780 121.171 120.400 -0.015 0.000 2.057 166 K HA -0.047 4.273 4.320 -0.001 0.000 0.207 166 K C 2.394 178.983 176.600 -0.018 0.000 1.049 166 K CA 1.192 57.470 56.287 -0.016 0.000 0.931 166 K CB -0.503 31.987 32.500 -0.015 0.000 0.714 166 K HN 0.411 nan 8.250 nan 0.000 0.440 167 G N 1.448 110.238 108.800 -0.017 0.000 2.402 167 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.216 167 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.216 167 G C 1.505 176.438 174.900 0.055 0.000 1.162 167 G CA 0.518 45.623 45.100 0.008 0.000 0.777 167 G HN 0.131 nan 8.290 nan 0.000 0.539 168 I N 0.524 121.103 120.570 0.014 0.000 2.286 168 I HA -0.165 4.005 4.170 -0.001 0.000 0.248 168 I C 2.726 178.877 176.117 0.057 0.000 1.115 168 I CA 0.432 61.759 61.300 0.045 0.000 1.392 168 I CB -0.186 37.800 38.000 -0.023 0.000 1.065 168 I HN 0.013 nan 8.210 nan 0.000 0.418 169 V N 1.000 120.920 119.914 0.010 0.000 2.469 169 V HA -0.286 3.833 4.120 -0.001 0.000 0.251 169 V C 2.514 178.586 176.094 -0.037 0.000 1.064 169 V CA 1.623 63.918 62.300 -0.008 0.000 1.066 169 V CB -0.689 31.124 31.823 -0.017 0.000 0.667 169 V HN 0.376 nan 8.190 nan 0.000 0.461 170 K N -0.732 119.612 120.400 -0.094 0.000 2.025 170 K HA -0.133 4.187 4.320 -0.001 0.000 0.207 170 K C 2.042 178.501 176.600 -0.236 0.000 1.049 170 K CA 1.649 57.810 56.287 -0.210 0.000 0.933 170 K CB -0.592 31.695 32.500 -0.356 0.000 0.714 170 K HN 0.525 nan 8.250 nan 0.000 0.438 171 Y N 1.035 121.317 120.300 -0.030 0.000 2.373 171 Y HA -0.067 4.483 4.550 -0.001 0.000 0.293 171 Y C 2.397 178.281 175.900 -0.026 0.000 1.129 171 Y CA 0.792 58.876 58.100 -0.028 0.000 1.226 171 Y CB -0.648 37.791 38.460 -0.034 0.000 1.000 171 Y HN 0.061 nan 8.280 nan 0.000 0.549 172 A N 0.583 123.466 122.820 0.106 0.000 1.883 172 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 172 A C 2.108 179.709 177.584 0.029 0.000 1.186 172 A CA 1.995 54.064 52.037 0.054 0.000 0.624 172 A CB -0.650 18.368 19.000 0.029 0.000 0.822 172 A HN 0.427 nan 8.150 nan 0.000 0.444 173 N N 0.233 118.936 118.700 0.006 0.000 2.244 173 N HA -0.096 4.644 4.740 -0.001 0.000 0.183 173 N C 1.640 177.146 175.510 -0.006 0.000 1.016 173 N CA 1.695 54.740 53.050 -0.008 0.000 0.866 173 N CB -0.214 38.257 38.487 -0.027 0.000 0.980 173 N HN 0.631 nan 8.380 nan 0.000 0.430 174 S N -1.425 114.273 115.700 -0.003 0.000 2.539 174 S HA 0.417 4.886 4.470 -0.001 0.000 0.221 174 S C 0.805 175.422 174.600 0.029 0.000 0.987 174 S CA -0.264 57.938 58.200 0.003 0.000 0.929 174 S CB 0.878 64.069 63.200 -0.016 0.000 0.832 174 S HN 0.253 nan 8.310 nan 0.000 0.492 175 G N 1.114 109.940 108.800 0.044 0.000 3.135 175 G HA2 0.500 4.460 3.960 -0.001 0.000 0.278 175 G HA3 0.500 4.460 3.960 -0.001 0.000 0.278 175 G C 0.083 175.003 174.900 0.035 0.000 1.302 175 G CA -0.014 45.116 45.100 0.049 0.000 0.880 175 G HN 0.422 nan 8.290 nan 0.000 0.574 176 S N -1.042 114.676 115.700 0.029 0.000 2.539 176 S HA 0.231 4.700 4.470 -0.001 0.000 0.221 176 S C 0.870 175.477 174.600 0.012 0.000 0.987 176 S CA 0.406 58.617 58.200 0.018 0.000 0.929 176 S CB -0.327 62.880 63.200 0.013 0.000 0.832 176 S HN 1.276 nan 8.310 nan 0.000 0.492 177 V N 1.074 120.998 119.914 0.017 0.000 2.673 177 V HA 0.547 4.666 4.120 -0.001 0.000 0.303 177 V C 0.052 176.146 176.094 -0.000 0.000 1.046 177 V CA -0.442 61.859 62.300 0.001 0.000 1.126 177 V CB -0.082 31.743 31.823 0.004 0.000 0.934 177 V HN 0.306 nan 8.190 nan 0.000 0.487 178 R N 2.863 123.348 120.500 -0.024 0.000 2.771 178 R HA 0.595 4.935 4.340 -0.001 0.000 0.274 178 R C -1.139 175.127 176.300 -0.056 0.000 0.987 178 R CA -1.167 54.918 56.100 -0.025 0.000 0.908 178 R CB 2.016 32.306 30.300 -0.017 0.000 1.213 178 R HN 0.803 nan 8.270 nan 0.000 0.468 179 L N 1.069 122.270 121.223 -0.036 0.000 2.313 179 L HA 0.405 4.745 4.340 -0.001 0.000 0.282 179 L C 1.029 177.870 176.870 -0.048 0.000 1.092 179 L CA 0.641 55.454 54.840 -0.046 0.000 0.831 179 L CB 1.244 43.302 42.059 -0.002 0.000 1.159 179 L HN 0.884 nan 8.230 nan 0.000 0.442 180 G N 2.670 111.385 108.800 -0.142 0.000 2.921 180 G HA2 0.525 4.484 3.960 -0.001 0.000 0.213 180 G HA3 0.525 4.484 3.960 -0.001 0.000 0.213 180 G C 0.413 175.461 174.900 0.247 0.000 1.143 180 G CA 0.458 45.545 45.100 -0.022 0.000 0.764 180 G HN 1.120 nan 8.290 nan 0.000 0.542 181 G N -0.897 108.056 108.800 0.255 0.000 2.350 181 G HA2 0.300 4.260 3.960 -0.001 0.000 0.304 181 G HA3 0.300 4.260 3.960 -0.001 0.000 0.304 181 G C -1.557 173.535 174.900 0.320 0.000 1.421 181 G CA -1.078 44.214 45.100 0.321 0.000 0.934 181 G HN 0.298 nan 8.290 nan 0.000 0.632 182 L N 0.129 121.471 121.223 0.199 0.000 2.325 182 L HA 0.686 5.026 4.340 -0.001 0.000 0.278 182 L C -0.118 176.818 176.870 0.110 0.000 1.023 182 L CA -0.948 53.979 54.840 0.145 0.000 0.811 182 L CB 1.931 44.044 42.059 0.089 0.000 1.249 182 L HN 0.412 nan 8.230 nan 0.000 0.431 183 I N 2.222 122.843 120.570 0.084 0.000 2.382 183 I HA 0.199 4.369 4.170 -0.001 0.000 0.286 183 I C -0.287 175.822 176.117 -0.014 0.000 1.002 183 I CA -0.380 60.946 61.300 0.043 0.000 1.135 183 I CB 1.916 39.941 38.000 0.043 0.000 1.288 183 I HN 0.594 nan 8.210 nan 0.000 0.448 184 C N 6.401 125.658 119.300 -0.071 0.000 2.394 184 C HA 0.362 4.822 4.460 -0.001 0.000 0.362 184 C C 0.248 175.032 174.990 -0.344 0.000 1.268 184 C CA -0.306 58.603 59.018 -0.182 0.000 1.828 184 C CB -0.498 27.138 27.740 -0.174 0.000 2.442 184 C HN 0.748 nan 8.230 nan 0.000 0.549 185 N N 3.385 121.927 118.700 -0.264 0.000 2.457 185 N HA 0.240 4.980 4.740 -0.001 0.000 0.250 185 N C -0.331 174.979 175.510 -0.333 0.000 0.982 185 N CA 0.263 53.154 53.050 -0.266 0.000 0.941 185 N CB 1.401 39.813 38.487 -0.125 0.000 1.120 185 N HN 0.775 nan 8.380 nan 0.000 0.505 186 S N 2.537 117.934 115.700 -0.505 0.000 2.544 186 S HA 0.041 4.511 4.470 -0.001 0.000 0.290 186 S C 1.027 175.523 174.600 -0.172 0.000 1.276 186 S CA -0.029 57.930 58.200 -0.403 0.000 1.075 186 S CB 0.376 63.319 63.200 -0.429 0.000 0.849 186 S HN 0.611 nan 8.310 nan 0.000 0.494 187 R N 3.429 123.864 120.500 -0.108 0.000 2.472 187 R HA 0.301 4.641 4.340 -0.001 0.000 0.279 187 R C 0.342 176.628 176.300 -0.022 0.000 0.953 187 R CA 0.121 56.186 56.100 -0.058 0.000 1.088 187 R CB -0.711 29.555 30.300 -0.056 0.000 1.197 187 R HN 0.846 nan 8.270 nan 0.000 0.536 188 N N 0.805 119.505 118.700 -0.001 0.000 2.708 188 N HA -0.183 4.557 4.740 -0.001 0.000 0.249 188 N C -0.824 174.710 175.510 0.041 0.000 1.097 188 N CA 1.621 54.698 53.050 0.044 0.000 0.710 188 N CB -1.340 37.168 38.487 0.034 0.000 1.032 188 N HN 0.608 nan 8.380 nan 0.000 0.551 189 T N -2.679 111.896 114.554 0.035 0.000 2.904 189 T HA 0.252 4.602 4.350 -0.001 0.000 0.290 189 T C 0.187 174.916 174.700 0.049 0.000 1.018 189 T CA -0.746 61.371 62.100 0.028 0.000 1.075 189 T CB 1.735 70.610 68.868 0.012 0.000 0.986 189 T HN -0.028 nan 8.240 nan 0.000 0.523 190 D N 1.482 121.908 120.400 0.043 0.000 2.424 190 D HA 0.104 4.743 4.640 -0.001 0.000 0.244 190 D C 0.751 177.091 176.300 0.067 0.000 1.134 190 D CA 0.255 54.284 54.000 0.049 0.000 0.881 190 D CB 0.415 41.239 40.800 0.040 0.000 1.191 190 D HN 0.646 nan 8.370 nan 0.000 0.445 191 R N 1.151 121.687 120.500 0.061 0.000 3.525 191 R HA -0.248 4.091 4.340 -0.001 0.000 0.276 191 R C 1.134 177.475 176.300 0.068 0.000 1.116 191 R CA 0.654 56.801 56.100 0.078 0.000 0.745 191 R CB -1.287 29.102 30.300 0.149 0.000 1.185 191 R HN 0.624 nan 8.270 nan 0.000 0.454 192 E N 1.424 121.670 120.200 0.076 0.000 2.077 192 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 192 E C 1.479 178.159 176.600 0.133 0.000 0.989 192 E CA 1.840 58.309 56.400 0.115 0.000 0.800 192 E CB 0.095 29.926 29.700 0.219 0.000 0.746 192 E HN 0.514 nan 8.360 nan 0.000 0.452 193 D N 0.388 120.848 120.400 0.099 0.000 2.144 193 D HA -0.210 4.430 4.640 -0.001 0.000 0.200 193 D C 1.534 177.814 176.300 -0.034 0.000 0.978 193 D CA 1.248 55.264 54.000 0.027 0.000 0.833 193 D CB -0.606 40.015 40.800 -0.299 0.000 0.961 193 D HN 0.382 nan 8.370 nan 0.000 0.470 194 E N 0.270 120.442 120.200 -0.048 0.000 2.077 194 E HA -0.076 4.274 4.350 -0.001 0.000 0.193 194 E C 2.394 178.781 176.600 -0.355 0.000 0.989 194 E CA 0.412 56.776 56.400 -0.061 0.000 0.800 194 E CB -0.138 29.650 29.700 0.146 0.000 0.746 194 E HN 0.291 nan 8.360 nan 0.000 0.452 195 L N 0.818 121.771 121.223 -0.449 0.000 2.017 195 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 195 L C 2.365 179.025 176.870 -0.350 0.000 1.073 195 L CA 0.712 55.159 54.840 -0.655 0.000 0.745 195 L CB -0.167 41.675 42.059 -0.361 0.000 0.894 195 L HN 0.210 nan 8.230 nan 0.000 0.432 196 I N -0.164 120.308 120.570 -0.164 0.000 2.315 196 I HA -0.273 3.897 4.170 -0.001 0.000 0.248 196 I C 2.505 178.584 176.117 -0.063 0.000 1.117 196 I CA 1.509 62.762 61.300 -0.079 0.000 1.404 196 I CB -0.785 37.209 38.000 -0.009 0.000 1.071 196 I HN 0.236 nan 8.210 nan 0.000 0.419 197 I N 0.979 121.511 120.570 -0.063 0.000 2.226 197 I HA -0.269 3.900 4.170 -0.001 0.000 0.245 197 I C 2.730 178.817 176.117 -0.050 0.000 1.100 197 I CA 1.356 62.637 61.300 -0.032 0.000 1.374 197 I CB -0.441 37.547 38.000 -0.021 0.000 1.057 197 I HN 0.118 nan 8.210 nan 0.000 0.413 198 A N 0.782 123.526 122.820 -0.126 0.000 1.898 198 A HA -0.208 4.111 4.320 -0.001 0.000 0.216 198 A C 2.250 179.796 177.584 -0.063 0.000 1.181 198 A CA 1.429 53.407 52.037 -0.099 0.000 0.620 198 A CB -0.771 18.090 19.000 -0.231 0.000 0.819 198 A HN 0.391 nan 8.150 nan 0.000 0.442 199 L N -0.129 121.037 121.223 -0.095 0.000 2.083 199 L HA -0.048 4.292 4.340 -0.001 0.000 0.209 199 L C 2.569 179.437 176.870 -0.004 0.000 1.083 199 L CA 2.160 56.976 54.840 -0.040 0.000 0.752 199 L CB -0.786 41.244 42.059 -0.048 0.000 0.899 199 L HN 0.329 nan 8.230 nan 0.000 0.433 200 A N -0.420 122.399 122.820 -0.001 0.000 1.933 200 A HA -0.262 4.057 4.320 -0.001 0.000 0.218 200 A C 2.116 179.716 177.584 0.027 0.000 1.175 200 A CA 2.126 54.177 52.037 0.023 0.000 0.628 200 A CB -1.009 18.011 19.000 0.033 0.000 0.814 200 A HN 0.709 nan 8.150 nan 0.000 0.444 201 N N -0.528 118.186 118.700 0.022 0.000 2.120 201 N HA -0.144 4.595 4.740 -0.001 0.000 0.188 201 N C 1.750 177.279 175.510 0.031 0.000 1.024 201 N CA 1.407 54.475 53.050 0.030 0.000 0.852 201 N CB -0.152 38.355 38.487 0.033 0.000 1.003 201 N HN 0.480 nan 8.380 nan 0.000 0.424 202 K N 0.832 121.250 120.400 0.031 0.000 2.057 202 K HA -0.102 4.218 4.320 -0.001 0.000 0.207 202 K C 1.990 178.608 176.600 0.029 0.000 1.049 202 K CA 0.935 57.242 56.287 0.033 0.000 0.931 202 K CB -0.192 32.330 32.500 0.036 0.000 0.714 202 K HN 0.181 nan 8.250 nan 0.000 0.440 203 L N -0.735 120.505 121.223 0.028 0.000 2.056 203 L HA -0.087 4.253 4.340 -0.001 0.000 0.207 203 L C 1.416 178.302 176.870 0.026 0.000 1.078 203 L CA 1.343 56.199 54.840 0.027 0.000 0.749 203 L CB -0.153 41.923 42.059 0.029 0.000 0.901 203 L HN 0.565 nan 8.230 nan 0.000 0.433 204 G N -1.111 107.707 108.800 0.030 0.000 2.148 204 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.120 204 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.120 204 G C 0.093 175.015 174.900 0.037 0.000 1.034 204 G CA -0.014 45.105 45.100 0.031 0.000 0.710 204 G HN 0.247 nan 8.290 nan 0.000 0.495 205 T N -0.497 114.083 114.554 0.043 0.000 2.773 205 T HA 0.715 5.065 4.350 -0.001 0.000 0.278 205 T C 0.171 174.907 174.700 0.059 0.000 1.011 205 T CA 0.532 62.666 62.100 0.057 0.000 1.014 205 T CB 1.601 70.510 68.868 0.069 0.000 1.293 205 T HN 0.652 nan 8.240 nan 0.000 0.554 206 Q N 0.798 120.643 119.800 0.076 0.000 2.286 206 Q HA 0.587 4.927 4.340 -0.001 0.000 0.250 206 Q C -0.732 175.316 176.000 0.080 0.000 1.021 206 Q CA -1.058 54.788 55.803 0.072 0.000 0.930 206 Q CB 1.518 30.303 28.738 0.078 0.000 1.266 206 Q HN 0.649 nan 8.270 nan 0.000 0.491 207 M N 2.399 122.042 119.600 0.072 0.000 2.066 207 M HA 0.215 4.695 4.480 -0.001 0.000 0.340 207 M C -0.049 176.305 176.300 0.090 0.000 1.053 207 M CA -0.589 54.756 55.300 0.075 0.000 0.983 207 M CB 0.821 33.458 32.600 0.061 0.000 1.520 207 M HN 0.792 nan 8.290 nan 0.000 0.428 208 I N 2.489 123.120 120.570 0.103 0.000 2.252 208 I HA -0.100 4.070 4.170 -0.001 0.000 0.245 208 I C 0.747 176.964 176.117 0.166 0.000 1.102 208 I CA 1.372 62.732 61.300 0.099 0.000 1.385 208 I CB -0.948 37.071 38.000 0.032 0.000 1.064 208 I HN 0.727 nan 8.210 nan 0.000 0.414 209 H N -1.627 117.457 119.070 0.024 0.000 3.037 209 H HA 0.358 4.914 4.556 -0.001 0.000 0.336 209 H C -1.555 173.825 175.328 0.087 0.000 1.323 209 H CA -0.977 55.097 56.048 0.044 0.000 1.159 209 H CB 1.651 31.412 29.762 -0.002 0.000 1.882 209 H HN -0.126 nan 8.280 nan 0.000 0.535 210 F N 4.284 123.735 119.950 -0.832 0.000 2.388 210 F HA 0.579 5.106 4.527 -0.000 0.000 0.358 210 F C -1.305 174.184 175.800 -0.518 0.000 1.122 210 F CA -0.529 57.173 58.000 -0.497 0.000 1.056 210 F CB 0.763 39.542 39.000 -0.367 0.000 1.155 210 F HN 0.300 nan 8.300 nan 0.000 0.461 211 V N 8.585 128.246 119.914 -0.422 0.000 2.370 211 V HA 0.387 4.507 4.120 -0.001 0.000 0.283 211 V C -2.134 173.740 176.094 -0.366 0.000 1.023 211 V CA -1.854 60.288 62.300 -0.263 0.000 0.857 211 V CB 1.338 33.052 31.823 -0.182 0.000 0.985 211 V HN 0.647 nan 8.190 nan 0.000 0.443 212 P HA 0.313 nan 4.420 nan 0.000 0.274 212 P C -0.722 176.518 177.300 -0.099 0.000 1.246 212 P CA -0.685 62.370 63.100 -0.074 0.000 0.795 212 P CB 0.609 32.352 31.700 0.070 0.000 1.006 213 R N 1.855 122.320 120.500 -0.059 0.000 2.204 213 R HA 0.275 4.614 4.340 -0.001 0.000 0.341 213 R C -0.914 175.380 176.300 -0.010 0.000 1.035 213 R CA -0.143 55.931 56.100 -0.043 0.000 0.887 213 R CB -0.204 30.072 30.300 -0.040 0.000 1.114 213 R HN 0.343 nan 8.270 nan 0.000 0.473 214 D N 2.624 123.021 120.400 -0.004 0.000 2.502 214 D HA 0.143 4.783 4.640 -0.001 0.000 0.249 214 D C -0.070 176.245 176.300 0.025 0.000 1.092 214 D CA -0.545 53.463 54.000 0.014 0.000 0.839 214 D CB 1.459 42.267 40.800 0.015 0.000 1.264 214 D HN 0.613 nan 8.370 nan 0.000 0.511 215 N N 1.513 120.228 118.700 0.025 0.000 2.609 215 N HA -0.074 4.666 4.740 -0.001 0.000 0.190 215 N C 1.602 177.135 175.510 0.040 0.000 1.157 215 N CA 0.184 53.249 53.050 0.024 0.000 0.918 215 N CB 0.530 39.028 38.487 0.018 0.000 0.978 215 N HN 0.224 nan 8.380 nan 0.000 0.448 216 V N -0.199 119.761 119.914 0.076 0.000 2.626 216 V HA -0.153 3.967 4.120 -0.001 0.000 0.252 216 V C 2.141 178.292 176.094 0.095 0.000 1.067 216 V CA 1.070 63.459 62.300 0.149 0.000 1.081 216 V CB -0.494 31.445 31.823 0.194 0.000 0.686 216 V HN 0.148 nan 8.190 nan 0.000 0.468 217 V N -0.005 119.948 119.914 0.066 0.000 2.358 217 V HA -0.291 3.828 4.120 -0.001 0.000 0.246 217 V C 2.547 178.606 176.094 -0.058 0.000 1.047 217 V CA 2.059 64.379 62.300 0.033 0.000 1.035 217 V CB -0.715 31.152 31.823 0.074 0.000 0.658 217 V HN 0.562 nan 8.190 nan 0.000 0.452 218 Q N -0.590 119.181 119.800 -0.048 0.000 2.167 218 Q HA -0.152 4.187 4.340 -0.001 0.000 0.202 218 Q C 2.496 178.417 176.000 -0.131 0.000 0.970 218 Q CA 1.188 56.947 55.803 -0.073 0.000 0.855 218 Q CB -0.176 28.537 28.738 -0.042 0.000 0.911 218 Q HN 0.563 nan 8.270 nan 0.000 0.438 219 R N 0.172 120.581 120.500 -0.151 0.000 2.075 219 R HA -0.070 4.269 4.340 -0.001 0.000 0.232 219 R C 2.260 178.199 176.300 -0.601 0.000 1.126 219 R CA 1.143 57.093 56.100 -0.250 0.000 0.963 219 R CB -0.251 29.995 30.300 -0.089 0.000 0.858 219 R HN 0.188 nan 8.270 nan 0.000 0.435 220 A N 0.987 123.337 122.820 -0.784 0.000 1.898 220 A HA -0.201 4.119 4.320 -0.001 0.000 0.216 220 A C 1.983 179.310 177.584 -0.430 0.000 1.181 220 A CA 1.537 53.015 52.037 -0.932 0.000 0.620 220 A CB -0.375 18.305 19.000 -0.533 0.000 0.819 220 A HN 0.256 nan 8.150 nan 0.000 0.442 221 E N 0.503 120.540 120.200 -0.272 0.000 2.114 221 E HA -0.203 4.147 4.350 -0.001 0.000 0.199 221 E C 1.587 178.093 176.600 -0.156 0.000 1.008 221 E CA 1.807 58.105 56.400 -0.171 0.000 0.810 221 E CB -0.462 29.167 29.700 -0.119 0.000 0.739 221 E HN 0.654 nan 8.360 nan 0.000 0.456 222 I N -0.134 120.332 120.570 -0.172 0.000 2.394 222 I HA -0.144 4.026 4.170 -0.001 0.000 0.251 222 I C 1.923 177.957 176.117 -0.138 0.000 1.136 222 I CA 0.590 61.812 61.300 -0.131 0.000 1.425 222 I CB -0.107 37.825 38.000 -0.114 0.000 1.079 222 I HN -0.033 nan 8.210 nan 0.000 0.425 223 R N 1.410 121.789 120.500 -0.201 0.000 2.325 223 R HA 0.112 4.452 4.340 -0.001 0.000 0.214 223 R C 0.211 176.409 176.300 -0.170 0.000 0.961 223 R CA 0.002 55.994 56.100 -0.179 0.000 1.086 223 R CB -0.444 29.727 30.300 -0.214 0.000 1.037 223 R HN 0.327 nan 8.270 nan 0.000 0.493 224 R N 0.265 120.681 120.500 -0.140 0.000 3.516 224 R HA -0.192 4.147 4.340 -0.001 0.000 0.271 224 R C 0.132 176.378 176.300 -0.089 0.000 1.098 224 R CA 1.305 57.350 56.100 -0.093 0.000 0.732 224 R CB -1.791 28.480 30.300 -0.049 0.000 1.152 224 R HN 0.332 nan 8.270 nan 0.000 0.455 225 M N -3.365 116.151 119.600 -0.139 0.000 2.664 225 M HA 0.469 4.949 4.480 -0.001 0.000 0.279 225 M C 0.223 176.443 176.300 -0.134 0.000 1.275 225 M CA -0.943 54.283 55.300 -0.123 0.000 0.829 225 M CB 1.941 34.419 32.600 -0.204 0.000 1.727 225 M HN 0.017 nan 8.290 nan 0.000 0.459 226 T N -0.992 113.481 114.554 -0.135 0.000 2.828 226 T HA 0.362 4.711 4.350 -0.001 0.000 0.290 226 T C 0.908 175.557 174.700 -0.086 0.000 1.019 226 T CA -0.675 61.338 62.100 -0.145 0.000 1.031 226 T CB 1.043 69.815 68.868 -0.160 0.000 1.001 226 T HN 0.501 nan 8.240 nan 0.000 0.531 227 V N 1.918 121.805 119.914 -0.044 0.000 2.626 227 V HA -0.091 4.029 4.120 -0.001 0.000 0.252 227 V C 2.508 178.653 176.094 0.086 0.000 1.067 227 V CA 0.955 63.327 62.300 0.120 0.000 1.081 227 V CB -0.916 31.038 31.823 0.219 0.000 0.686 227 V HN 0.771 nan 8.190 nan 0.000 0.468 228 I N 0.459 121.034 120.570 0.009 0.000 2.163 228 I HA -0.250 3.920 4.170 -0.001 0.000 0.243 228 I C 2.523 178.616 176.117 -0.039 0.000 1.085 228 I CA 2.088 63.402 61.300 0.022 0.000 1.347 228 I CB -0.974 37.062 38.000 0.059 0.000 1.044 228 I HN 0.523 nan 8.210 nan 0.000 0.408 229 E N 0.290 120.381 120.200 -0.182 0.000 2.076 229 E HA -0.263 4.087 4.350 -0.001 0.000 0.190 229 E C 2.463 179.010 176.600 -0.087 0.000 0.979 229 E CA 0.817 57.059 56.400 -0.264 0.000 0.807 229 E CB -0.318 29.044 29.700 -0.565 0.000 0.761 229 E HN 0.402 nan 8.360 nan 0.000 0.454 230 Y N 1.062 121.267 120.300 -0.159 0.000 2.181 230 Y HA -0.116 4.434 4.550 -0.000 0.000 0.288 230 Y C 0.589 176.449 175.900 -0.066 0.000 1.146 230 Y CA 1.760 59.795 58.100 -0.110 0.000 1.164 230 Y CB 0.316 38.719 38.460 -0.096 0.000 0.982 230 Y HN -0.044 nan 8.280 nan 0.000 0.515 231 D N -0.063 120.218 120.400 -0.199 0.000 2.621 231 D HA 0.195 4.835 4.640 -0.001 0.000 0.274 231 D C -2.165 174.080 176.300 -0.092 0.000 1.215 231 D CA -1.866 51.979 54.000 -0.259 0.000 0.810 231 D CB 0.826 41.417 40.800 -0.349 0.000 1.248 231 D HN 0.107 nan 8.370 nan 0.000 0.517 232 P HA -0.150 nan 4.420 nan 0.000 0.221 232 P C 1.020 178.314 177.300 -0.010 0.000 1.145 232 P CA 0.579 63.672 63.100 -0.011 0.000 0.795 232 P CB 0.572 32.272 31.700 0.000 0.000 0.775 233 K N -0.015 120.364 120.400 -0.036 0.000 2.296 233 K HA 0.130 4.450 4.320 -0.001 0.000 0.200 233 K C 1.370 177.956 176.600 -0.024 0.000 1.048 233 K CA 0.133 56.402 56.287 -0.030 0.000 0.966 233 K CB -0.859 31.615 32.500 -0.044 0.000 0.754 233 K HN 0.115 nan 8.250 nan 0.000 0.466 234 A N 1.935 124.738 122.820 -0.028 0.000 2.498 234 A HA 0.016 4.335 4.320 -0.001 0.000 0.239 234 A C 1.407 178.998 177.584 0.011 0.000 1.068 234 A CA 0.038 52.069 52.037 -0.009 0.000 0.766 234 A CB 0.326 19.325 19.000 -0.001 0.000 1.003 234 A HN 0.114 nan 8.150 nan 0.000 0.497 235 K N 1.052 121.455 120.400 0.006 0.000 2.147 235 K HA -0.187 4.133 4.320 -0.001 0.000 0.205 235 K C 1.827 178.425 176.600 -0.003 0.000 1.049 235 K CA 2.188 58.478 56.287 0.004 0.000 0.936 235 K CB -0.135 32.366 32.500 0.002 0.000 0.722 235 K HN 0.751 nan 8.250 nan 0.000 0.446 236 Q N 0.072 119.877 119.800 0.008 0.000 2.079 236 Q HA 0.061 4.401 4.340 -0.001 0.000 0.200 236 Q C 1.841 177.844 176.000 0.005 0.000 0.974 236 Q CA 1.937 57.726 55.803 -0.023 0.000 0.840 236 Q CB -0.566 28.203 28.738 0.052 0.000 0.898 236 Q HN 0.357 nan 8.270 nan 0.000 0.430 237 A N 0.089 122.973 122.820 0.105 0.000 2.024 237 A HA -0.217 4.103 4.320 -0.001 0.000 0.220 237 A C 1.589 179.232 177.584 0.100 0.000 1.164 237 A CA 1.927 54.063 52.037 0.165 0.000 0.643 237 A CB -0.677 18.386 19.000 0.104 0.000 0.806 237 A HN 0.536 nan 8.150 nan 0.000 0.451 238 D N -0.611 119.809 120.400 0.033 0.000 2.183 238 D HA -0.076 4.564 4.640 -0.001 0.000 0.203 238 D C 1.947 178.232 176.300 -0.026 0.000 0.969 238 D CA 0.977 54.983 54.000 0.008 0.000 0.842 238 D CB -0.030 40.773 40.800 0.004 0.000 0.957 238 D HN 0.340 nan 8.370 nan 0.000 0.484 239 E N -0.003 120.155 120.200 -0.069 0.000 2.077 239 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 239 E C 1.870 178.346 176.600 -0.206 0.000 0.989 239 E CA 0.932 57.268 56.400 -0.107 0.000 0.800 239 E CB -0.396 29.199 29.700 -0.176 0.000 0.746 239 E HN 0.486 nan 8.360 nan 0.000 0.452 240 Y N 1.020 121.298 120.300 -0.038 0.000 2.293 240 Y HA -0.047 4.503 4.550 -0.001 0.000 0.291 240 Y C 2.440 178.265 175.900 -0.125 0.000 1.137 240 Y CA 0.814 58.864 58.100 -0.083 0.000 1.202 240 Y CB -0.222 38.205 38.460 -0.054 0.000 0.990 240 Y HN -0.011 nan 8.280 nan 0.000 0.537 241 R N -0.315 120.211 120.500 0.043 0.000 2.075 241 R HA -0.104 4.236 4.340 -0.001 0.000 0.232 241 R C 2.490 178.740 176.300 -0.084 0.000 1.126 241 R CA 1.104 57.199 56.100 -0.009 0.000 0.963 241 R CB -0.699 29.604 30.300 0.006 0.000 0.858 241 R HN 0.313 nan 8.270 nan 0.000 0.435 242 A N 1.654 124.381 122.820 -0.155 0.000 1.902 242 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 242 A C 2.140 179.520 177.584 -0.340 0.000 1.181 242 A CA 1.149 53.041 52.037 -0.242 0.000 0.623 242 A CB -0.477 18.330 19.000 -0.322 0.000 0.818 242 A HN 0.241 nan 8.150 nan 0.000 0.443 243 L N -0.213 120.738 121.223 -0.452 0.000 2.046 243 L HA -0.042 4.297 4.340 -0.001 0.000 0.208 243 L C 2.600 179.355 176.870 -0.192 0.000 1.077 243 L CA 2.272 56.906 54.840 -0.345 0.000 0.747 243 L CB -0.894 41.051 42.059 -0.190 0.000 0.896 243 L HN 0.330 nan 8.230 nan 0.000 0.432 244 A N -0.135 122.599 122.820 -0.143 0.000 1.877 244 A HA -0.216 4.103 4.320 -0.001 0.000 0.216 244 A C 2.402 179.928 177.584 -0.096 0.000 1.186 244 A CA 1.892 53.853 52.037 -0.126 0.000 0.620 244 A CB -0.544 18.400 19.000 -0.093 0.000 0.822 244 A HN 0.540 nan 8.150 nan 0.000 0.443 245 R N -0.543 119.913 120.500 -0.074 0.000 2.092 245 R HA -0.051 4.288 4.340 -0.001 0.000 0.231 245 R C 2.112 178.394 176.300 -0.031 0.000 1.119 245 R CA 1.212 57.292 56.100 -0.034 0.000 0.970 245 R CB -0.214 30.067 30.300 -0.032 0.000 0.864 245 R HN 0.283 nan 8.270 nan 0.000 0.440 246 K N 0.530 120.890 120.400 -0.067 0.000 2.057 246 K HA -0.081 4.238 4.320 -0.001 0.000 0.207 246 K C 2.104 178.683 176.600 -0.035 0.000 1.049 246 K CA 1.124 57.385 56.287 -0.045 0.000 0.931 246 K CB -0.265 32.195 32.500 -0.066 0.000 0.714 246 K HN 0.071 nan 8.250 nan 0.000 0.440 247 V N 0.732 120.591 119.914 -0.090 0.000 2.453 247 V HA -0.126 3.993 4.120 -0.001 0.000 0.247 247 V C 2.361 178.479 176.094 0.040 0.000 1.048 247 V CA 0.969 63.214 62.300 -0.091 0.000 1.049 247 V CB -0.186 31.497 31.823 -0.232 0.000 0.672 247 V HN 0.013 nan 8.190 nan 0.000 0.457 248 V N 0.070 120.000 119.914 0.027 0.000 2.594 248 V HA -0.188 3.932 4.120 -0.001 0.000 0.253 248 V C 1.585 177.763 176.094 0.140 0.000 1.069 248 V CA 2.080 64.459 62.300 0.131 0.000 1.082 248 V CB -0.281 31.617 31.823 0.126 0.000 0.680 248 V HN 0.596 nan 8.190 nan 0.000 0.469 249 D N -0.520 119.933 120.400 0.089 0.000 2.402 249 D HA 0.108 4.748 4.640 -0.001 0.000 0.216 249 D C 0.363 176.713 176.300 0.083 0.000 1.128 249 D CA -0.063 53.985 54.000 0.080 0.000 0.833 249 D CB -0.074 40.760 40.800 0.056 0.000 0.971 249 D HN 0.446 nan 8.370 nan 0.000 0.503 250 N N 0.981 119.743 118.700 0.103 0.000 2.497 250 N HA 0.011 4.751 4.740 -0.001 0.000 0.271 250 N C 0.679 176.261 175.510 0.120 0.000 1.142 250 N CA 0.214 53.335 53.050 0.119 0.000 0.965 250 N CB 0.862 39.448 38.487 0.166 0.000 1.077 250 N HN -0.334 nan 8.380 nan 0.000 0.462 251 K N 2.017 122.475 120.400 0.097 0.000 2.412 251 K HA 0.273 4.593 4.320 -0.001 0.000 0.202 251 K C -0.597 176.048 176.600 0.075 0.000 1.102 251 K CA -0.284 56.051 56.287 0.080 0.000 1.027 251 K CB 0.193 32.729 32.500 0.060 0.000 0.931 251 K HN 0.460 nan 8.250 nan 0.000 0.557 252 L N 1.937 123.211 121.223 0.084 0.000 2.361 252 L HA 0.324 4.664 4.340 -0.001 0.000 0.278 252 L C -1.133 175.781 176.870 0.074 0.000 1.113 252 L CA 0.354 55.238 54.840 0.073 0.000 0.849 252 L CB 0.094 42.198 42.059 0.075 0.000 1.155 252 L HN 0.017 nan 8.230 nan 0.000 0.452 253 L N 6.782 128.033 121.223 0.048 0.000 2.441 253 L HA 0.666 5.005 4.340 -0.001 0.000 0.270 253 L C -1.022 175.862 176.870 0.023 0.000 0.973 253 L CA -0.753 54.104 54.840 0.027 0.000 0.842 253 L CB 1.971 44.041 42.059 0.019 0.000 1.239 253 L HN 0.501 nan 8.230 nan 0.000 0.406 254 V N 0.552 120.478 119.914 0.019 0.000 3.049 254 V HA 0.591 4.711 4.120 -0.001 0.000 0.309 254 V C -0.445 175.657 176.094 0.012 0.000 1.148 254 V CA -0.800 61.511 62.300 0.018 0.000 0.990 254 V CB 2.443 34.281 31.823 0.025 0.000 1.039 254 V HN 0.535 nan 8.190 nan 0.000 0.430 255 I N 5.050 125.627 120.570 0.012 0.000 2.322 255 I HA 0.369 4.539 4.170 -0.001 0.000 0.292 255 I C -1.856 174.267 176.117 0.010 0.000 1.060 255 I CA -1.548 59.757 61.300 0.009 0.000 1.309 255 I CB 1.714 39.718 38.000 0.007 0.000 1.415 255 I HN 0.616 nan 8.210 nan 0.000 0.492 256 P HA 0.115 nan 4.420 nan 0.000 0.274 256 P C -1.219 176.088 177.300 0.010 0.000 1.231 256 P CA -0.423 62.684 63.100 0.013 0.000 0.790 256 P CB 0.817 32.525 31.700 0.014 0.000 0.951 257 N N 2.083 120.791 118.700 0.013 0.000 2.518 257 N HA 0.341 5.080 4.740 -0.001 0.000 0.254 257 N C -2.560 172.957 175.510 0.013 0.000 0.979 257 N CA -1.704 51.352 53.050 0.011 0.000 0.930 257 N CB 0.508 39.003 38.487 0.012 0.000 1.152 257 N HN 0.221 nan 8.380 nan 0.000 0.505 258 P HA 0.127 nan 4.420 nan 0.000 0.268 258 P C 0.225 177.532 177.300 0.012 0.000 1.204 258 P CA -0.099 63.007 63.100 0.011 0.000 0.768 258 P CB 0.639 32.341 31.700 0.003 0.000 0.842 259 I N -0.509 120.073 120.570 0.019 0.000 2.918 259 I HA 0.578 4.748 4.170 -0.001 0.000 0.316 259 I C 0.317 176.443 176.117 0.015 0.000 1.001 259 I CA -0.824 60.489 61.300 0.022 0.000 1.142 259 I CB 1.381 39.402 38.000 0.035 0.000 1.356 259 I HN 0.229 nan 8.210 nan 0.000 0.524 260 T N 0.524 115.086 114.554 0.014 0.000 2.904 260 T HA 0.198 4.547 4.350 -0.001 0.000 0.290 260 T C 0.711 175.411 174.700 -0.001 0.000 1.018 260 T CA -0.639 61.461 62.100 0.001 0.000 1.075 260 T CB 1.404 70.272 68.868 0.001 0.000 0.986 260 T HN 0.787 nan 8.240 nan 0.000 0.523 261 M N 1.060 120.639 119.600 -0.035 0.000 2.267 261 M HA -0.099 4.380 4.480 -0.001 0.000 0.263 261 M C 1.503 177.795 176.300 -0.014 0.000 1.063 261 M CA 1.528 56.786 55.300 -0.071 0.000 1.090 261 M CB -1.207 31.307 32.600 -0.144 0.000 1.392 261 M HN 0.756 nan 8.290 nan 0.000 0.422 262 D N -0.201 120.198 120.400 -0.001 0.000 2.097 262 D HA -0.156 4.483 4.640 -0.001 0.000 0.197 262 D C 1.828 178.154 176.300 0.044 0.000 0.984 262 D CA 1.519 55.531 54.000 0.020 0.000 0.826 262 D CB -0.074 40.734 40.800 0.013 0.000 0.973 262 D HN 0.573 nan 8.370 nan 0.000 0.460 263 E N 0.282 120.508 120.200 0.043 0.000 2.077 263 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 263 E C 2.098 178.749 176.600 0.085 0.000 0.989 263 E CA 0.317 56.752 56.400 0.058 0.000 0.800 263 E CB 0.018 29.747 29.700 0.048 0.000 0.746 263 E HN 0.067 nan 8.360 nan 0.000 0.452 264 L N 1.596 122.879 121.223 0.100 0.000 2.046 264 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 264 L C 1.888 178.865 176.870 0.178 0.000 1.077 264 L CA 1.782 56.717 54.840 0.158 0.000 0.747 264 L CB -0.390 41.814 42.059 0.241 0.000 0.896 264 L HN 0.084 nan 8.230 nan 0.000 0.432 265 E N -0.861 119.437 120.200 0.163 0.000 2.072 265 E HA -0.218 4.131 4.350 -0.001 0.000 0.191 265 E C 1.990 178.656 176.600 0.111 0.000 0.985 265 E CA 1.297 57.785 56.400 0.148 0.000 0.801 265 E CB -0.052 29.714 29.700 0.111 0.000 0.750 265 E HN 0.576 nan 8.360 nan 0.000 0.452 266 E N 0.680 120.937 120.200 0.094 0.000 2.204 266 E HA -0.132 4.217 4.350 -0.001 0.000 0.194 266 E C 2.122 178.793 176.600 0.118 0.000 0.989 266 E CA 0.349 56.799 56.400 0.084 0.000 0.824 266 E CB 0.041 29.781 29.700 0.067 0.000 0.756 266 E HN 0.213 nan 8.360 nan 0.000 0.477 267 L N 0.788 122.094 121.223 0.139 0.000 2.056 267 L HA -0.159 4.181 4.340 -0.001 0.000 0.207 267 L C 2.166 179.186 176.870 0.249 0.000 1.078 267 L CA 1.251 56.210 54.840 0.198 0.000 0.749 267 L CB -0.160 41.975 42.059 0.126 0.000 0.901 267 L HN 0.249 nan 8.230 nan 0.000 0.433 268 L N -0.997 120.320 121.223 0.156 0.000 2.141 268 L HA -0.241 4.099 4.340 -0.001 0.000 0.209 268 L C 2.711 179.664 176.870 0.139 0.000 1.094 268 L CA 1.002 55.922 54.840 0.132 0.000 0.763 268 L CB -0.360 41.741 42.059 0.070 0.000 0.908 268 L HN 0.328 nan 8.230 nan 0.000 0.437 269 M N -0.669 118.999 119.600 0.112 0.000 2.175 269 M HA -0.212 4.267 4.480 -0.001 0.000 0.264 269 M C 2.163 178.494 176.300 0.052 0.000 1.063 269 M CA 1.594 56.938 55.300 0.072 0.000 1.119 269 M CB -0.457 32.175 32.600 0.055 0.000 1.377 269 M HN 0.253 nan 8.290 nan 0.000 0.415 270 E N 0.274 120.515 120.200 0.069 0.000 2.106 270 E HA -0.153 4.196 4.350 -0.001 0.000 0.192 270 E C 0.934 177.396 176.600 -0.230 0.000 0.984 270 E CA 1.198 57.552 56.400 -0.078 0.000 0.806 270 E CB 0.184 29.858 29.700 -0.042 0.000 0.750 270 E HN 0.438 nan 8.360 nan 0.000 0.458 271 F N -0.651 119.304 119.950 0.009 0.000 2.653 271 F HA 0.359 4.885 4.527 -0.000 0.000 0.304 271 F C 0.822 176.624 175.800 0.003 0.000 1.092 271 F CA 0.075 58.078 58.000 0.006 0.000 1.279 271 F CB 1.254 40.258 39.000 0.007 0.000 1.044 271 F HN -0.039 nan 8.300 nan 0.000 0.564 272 G N 0.000 108.880 108.800 0.133 0.000 5.446 272 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 272 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 272 G CA 0.000 45.150 45.100 0.083 0.000 0.502 272 G HN 0.000 nan 8.290 nan 0.000 0.925