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 2c8v_1_A DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCDP KADSTRLILH DATA SEQUENCE SKAQNTIMEM AAEAGTVEDL ELEDVLKAGY GGVKCVESGG PEPGVGCAGR DATA SEQUENCE GVITAINFLE EEGAYEDDLD FVFYDVXGDV VCGGFAMPIR ENKAQEIYIV DATA SEQUENCE CSGEMMAMYA ANNISKGIVK YANSGSVRLG GLICNSRNTD REDELIIALA DATA SEQUENCE NKLGTQMIHF VPRDNVVQRA EIRRMTVIEY DPKAKQADEY RALARKVVDN DATA SEQUENCE KLLVIPNPIT MDELEELLME FGI 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 0.000 177.503 177.584 -0.135 0.000 1.274 1 A CA 0.000 51.988 52.037 -0.082 0.000 0.836 1 A CB 0.000 18.969 19.000 -0.051 0.000 0.831 2 M N 2.023 121.563 119.600 -0.099 0.000 2.574 2 M HA 0.076 4.547 4.480 -0.015 0.000 0.349 2 M C 0.079 176.309 176.300 -0.116 0.000 1.735 2 M CA 0.637 55.872 55.300 -0.109 0.000 1.178 2 M CB -0.326 32.273 32.600 -0.002 0.000 2.070 2 M HN 0.526 nan 8.290 nan 0.000 0.460 3 R N 4.844 125.196 120.500 -0.248 0.000 2.234 3 R HA 0.225 4.556 4.340 -0.015 0.000 0.324 3 R C -0.751 175.534 176.300 -0.025 0.000 1.054 3 R CA -0.245 55.766 56.100 -0.148 0.000 0.912 3 R CB 0.869 31.032 30.300 -0.228 0.000 1.030 3 R HN 0.670 nan 8.270 nan 0.000 0.455 4 Q N 2.680 122.509 119.800 0.048 0.000 2.340 4 Q HA 0.280 4.611 4.340 -0.015 0.000 0.259 4 Q C -0.715 175.337 176.000 0.086 0.000 0.964 4 Q CA -0.449 55.416 55.803 0.104 0.000 0.900 4 Q CB 1.557 30.428 28.738 0.222 0.000 1.228 4 Q HN 0.600 nan 8.270 nan 0.000 0.449 5 C N 1.451 120.705 119.300 -0.077 0.000 2.470 5 C HA 0.977 5.428 4.460 -0.015 0.000 0.341 5 C C 0.055 175.074 174.990 0.048 0.000 1.190 5 C CA -0.776 58.185 59.018 -0.094 0.000 1.904 5 C CB 1.132 28.606 27.740 -0.443 0.000 2.354 5 C HN 0.861 nan 8.230 nan 0.000 0.509 6 A N 1.627 124.566 122.820 0.199 0.000 2.455 6 A HA 0.787 5.098 4.320 -0.015 0.000 0.300 6 A C -1.139 176.576 177.584 0.218 0.000 1.040 6 A CA -0.306 51.868 52.037 0.228 0.000 0.697 6 A CB 0.670 19.776 19.000 0.176 0.000 1.265 6 A HN 0.684 nan 8.150 nan 0.000 0.407 7 I N 2.309 122.944 120.570 0.109 0.000 2.321 7 I HA 0.412 4.573 4.170 -0.015 0.000 0.291 7 I C -0.724 175.313 176.117 -0.133 0.000 0.998 7 I CA -0.243 61.121 61.300 0.107 0.000 1.227 7 I CB -0.239 37.840 38.000 0.133 0.000 1.368 7 I HN 0.637 nan 8.210 nan 0.000 0.466 8 Y N 3.329 123.680 120.300 0.085 0.000 2.630 8 Y HA 0.853 5.392 4.550 -0.017 0.000 0.337 8 Y C 0.864 176.772 175.900 0.014 0.000 1.051 8 Y CA -0.389 57.724 58.100 0.021 0.000 1.121 8 Y CB 2.413 40.870 38.460 -0.004 0.000 1.299 8 Y HN 0.766 nan 8.280 nan 0.000 0.498 9 G N 0.720 109.627 108.800 0.178 0.000 2.359 9 G HA2 0.239 4.190 3.960 -0.015 0.000 0.293 9 G HA3 0.239 4.190 3.960 -0.015 0.000 0.293 9 G C -1.931 172.991 174.900 0.038 0.000 1.300 9 G CA -1.226 43.923 45.100 0.082 0.000 0.888 9 G HN 0.662 nan 8.290 nan 0.000 0.541 10 K N -0.265 120.146 120.400 0.019 0.000 2.138 10 K HA 0.630 4.941 4.320 -0.015 0.000 0.251 10 K C 0.831 177.431 176.600 0.001 0.000 1.015 10 K CA 0.367 56.657 56.287 0.006 0.000 0.917 10 K CB 0.779 33.288 32.500 0.014 0.000 1.021 10 K HN 1.228 nan 8.250 nan 0.000 0.485 11 G N -0.057 108.741 108.800 -0.003 0.000 2.398 11 G HA2 0.370 4.321 3.960 -0.015 0.000 0.246 11 G HA3 0.370 4.321 3.960 -0.015 0.000 0.246 11 G C 0.781 175.681 174.900 0.000 0.000 1.289 11 G CA -0.236 44.861 45.100 -0.005 0.000 0.869 11 G HN 1.255 nan 8.290 nan 0.000 0.543 12 G N 1.424 110.222 108.800 -0.004 0.000 2.168 12 G HA2 -0.309 3.642 3.960 -0.015 0.000 0.263 12 G HA3 -0.309 3.642 3.960 -0.015 0.000 0.263 12 G C 1.042 175.940 174.900 -0.002 0.000 0.977 12 G CA 1.007 46.105 45.100 -0.003 0.000 0.659 12 G HN 1.381 nan 8.290 nan 0.000 0.533 13 I N -2.405 118.165 120.570 -0.000 0.000 3.251 13 I HA 0.558 4.719 4.170 -0.015 0.000 0.277 13 I C 1.828 177.942 176.117 -0.004 0.000 1.268 13 I CA 0.603 61.903 61.300 0.000 0.000 1.449 13 I CB -0.079 37.925 38.000 0.006 0.000 1.083 13 I HN 1.227 nan 8.210 nan 0.000 0.464 14 G N 0.796 109.592 108.800 -0.007 0.000 2.148 14 G HA2 -0.180 3.771 3.960 -0.015 0.000 0.120 14 G HA3 -0.180 3.771 3.960 -0.015 0.000 0.120 14 G C 0.787 175.678 174.900 -0.015 0.000 1.034 14 G CA 0.040 45.134 45.100 -0.011 0.000 0.710 14 G HN 0.320 nan 8.290 nan 0.000 0.495 15 K N 0.420 120.812 120.400 -0.014 0.000 2.057 15 K HA -0.005 4.306 4.320 -0.015 0.000 0.207 15 K C 2.445 179.019 176.600 -0.044 0.000 1.049 15 K CA 1.685 57.962 56.287 -0.017 0.000 0.931 15 K CB -0.120 32.372 32.500 -0.014 0.000 0.714 15 K HN 0.295 nan 8.250 nan 0.000 0.440 16 S N 0.147 115.816 115.700 -0.052 0.000 2.436 16 S HA -0.044 4.417 4.470 -0.015 0.000 0.228 16 S C 1.892 176.428 174.600 -0.107 0.000 1.014 16 S CA 1.031 59.188 58.200 -0.072 0.000 0.950 16 S CB 0.030 63.195 63.200 -0.058 0.000 0.784 16 S HN 0.290 nan 8.310 nan 0.000 0.504 17 T N 2.002 116.495 114.554 -0.102 0.000 2.851 17 T HA -0.045 4.296 4.350 -0.015 0.000 0.262 17 T C 2.067 176.631 174.700 -0.227 0.000 1.043 17 T CA 1.467 63.479 62.100 -0.146 0.000 1.140 17 T CB -0.500 68.315 68.868 -0.089 0.000 0.872 17 T HN 0.375 nan 8.240 nan 0.000 0.446 18 T N 1.878 116.347 114.554 -0.142 0.000 2.708 18 T HA -0.111 4.230 4.350 -0.015 0.000 0.266 18 T C 2.281 176.834 174.700 -0.244 0.000 1.037 18 T CA 1.661 63.677 62.100 -0.141 0.000 1.146 18 T CB -0.696 68.166 68.868 -0.010 0.000 0.865 18 T HN 0.381 nan 8.240 nan 0.000 0.435 19 T N 2.314 116.743 114.554 -0.208 0.000 2.652 19 T HA -0.157 4.184 4.350 -0.015 0.000 0.267 19 T C 2.147 176.629 174.700 -0.363 0.000 1.039 19 T CA 1.344 63.274 62.100 -0.283 0.000 1.153 19 T CB -0.376 68.396 68.868 -0.160 0.000 0.863 19 T HN 0.456 nan 8.240 nan 0.000 0.428 20 Q N 0.405 120.033 119.800 -0.286 0.000 2.167 20 Q HA -0.018 4.313 4.340 -0.015 0.000 0.202 20 Q C 2.361 178.162 176.000 -0.332 0.000 0.970 20 Q CA 0.800 56.440 55.803 -0.272 0.000 0.855 20 Q CB -0.062 28.549 28.738 -0.211 0.000 0.911 20 Q HN 0.454 nan 8.270 nan 0.000 0.438 21 N N 0.322 118.740 118.700 -0.470 0.000 2.290 21 N HA -0.091 4.640 4.740 -0.015 0.000 0.179 21 N C 1.796 177.018 175.510 -0.480 0.000 1.016 21 N CA 0.508 53.183 53.050 -0.625 0.000 0.871 21 N CB 0.080 37.774 38.487 -1.321 0.000 0.987 21 N HN 0.160 nan 8.380 nan 0.000 0.431 22 L N 1.394 122.352 121.223 -0.441 0.000 2.017 22 L HA -0.068 4.263 4.340 -0.015 0.000 0.208 22 L C 2.036 178.670 176.870 -0.395 0.000 1.073 22 L CA 1.468 56.095 54.840 -0.354 0.000 0.745 22 L CB -0.778 41.019 42.059 -0.436 0.000 0.894 22 L HN -0.155 nan 8.230 nan 0.000 0.432 23 V N 0.391 120.019 119.914 -0.477 0.000 2.407 23 V HA -0.262 3.849 4.120 -0.015 0.000 0.248 23 V C 2.862 178.861 176.094 -0.158 0.000 1.055 23 V CA 1.564 63.636 62.300 -0.380 0.000 1.049 23 V CB -1.354 30.247 31.823 -0.370 0.000 0.662 23 V HN 0.645 nan 8.190 nan 0.000 0.455 24 A N -0.051 122.705 122.820 -0.107 0.000 1.933 24 A HA -0.094 4.217 4.320 -0.015 0.000 0.218 24 A C 2.396 180.054 177.584 0.123 0.000 1.175 24 A CA 1.965 54.058 52.037 0.093 0.000 0.628 24 A CB -0.653 18.323 19.000 -0.041 0.000 0.814 24 A HN 0.566 nan 8.150 nan 0.000 0.444 25 A N -0.976 121.840 122.820 -0.008 0.000 1.969 25 A HA 0.076 4.387 4.320 -0.015 0.000 0.218 25 A C 2.002 179.580 177.584 -0.009 0.000 1.169 25 A CA 1.499 53.540 52.037 0.006 0.000 0.635 25 A CB -0.412 18.577 19.000 -0.019 0.000 0.810 25 A HN 0.391 nan 8.150 nan 0.000 0.445 26 L N -0.435 120.752 121.223 -0.059 0.000 2.027 26 L HA -0.029 4.302 4.340 -0.015 0.000 0.206 26 L C 2.898 179.776 176.870 0.013 0.000 1.074 26 L CA 1.869 56.684 54.840 -0.042 0.000 0.745 26 L CB -1.048 40.937 42.059 -0.123 0.000 0.898 26 L HN 0.379 nan 8.230 nan 0.000 0.433 27 A N -1.347 121.476 122.820 0.006 0.000 1.972 27 A HA -0.231 4.080 4.320 -0.015 0.000 0.219 27 A C 2.316 179.877 177.584 -0.039 0.000 1.169 27 A CA 1.641 53.665 52.037 -0.020 0.000 0.635 27 A CB -0.512 18.449 19.000 -0.066 0.000 0.810 27 A HN 0.509 nan 8.150 nan 0.000 0.446 28 E N -0.106 120.103 120.200 0.015 0.000 2.106 28 E HA -0.169 4.172 4.350 -0.015 0.000 0.192 28 E C 1.995 178.605 176.600 0.017 0.000 0.984 28 E CA 1.439 57.857 56.400 0.030 0.000 0.806 28 E CB -0.160 29.607 29.700 0.111 0.000 0.750 28 E HN 0.846 nan 8.360 nan 0.000 0.458 29 M N -3.271 116.342 119.600 0.022 0.000 2.561 29 M HA 0.318 4.789 4.480 -0.015 0.000 0.238 29 M C 1.266 177.580 176.300 0.024 0.000 1.131 29 M CA 1.176 56.490 55.300 0.023 0.000 1.046 29 M CB 1.116 33.733 32.600 0.029 0.000 1.532 29 M HN 0.116 nan 8.290 nan 0.000 0.497 30 G N 0.707 109.518 108.800 0.018 0.000 2.428 30 G HA2 -0.156 3.795 3.960 -0.015 0.000 0.199 30 G HA3 -0.156 3.795 3.960 -0.015 0.000 0.199 30 G C -0.208 174.714 174.900 0.037 0.000 1.005 30 G CA -0.506 44.605 45.100 0.018 0.000 0.671 30 G HN 0.345 nan 8.290 nan 0.000 0.485 31 K N 1.744 122.190 120.400 0.077 0.000 2.469 31 K HA 0.439 4.750 4.320 -0.015 0.000 0.274 31 K C 0.389 177.052 176.600 0.105 0.000 0.983 31 K CA 0.596 56.962 56.287 0.133 0.000 0.974 31 K CB 0.390 33.049 32.500 0.266 0.000 0.913 31 K HN 0.314 nan 8.250 nan 0.000 0.493 32 K N 1.895 122.355 120.400 0.101 0.000 2.265 32 K HA 0.415 4.726 4.320 -0.015 0.000 0.267 32 K C -0.898 175.764 176.600 0.103 0.000 0.994 32 K CA -0.761 55.563 56.287 0.062 0.000 0.860 32 K CB 1.405 33.917 32.500 0.022 0.000 1.099 32 K HN 0.165 nan 8.250 nan 0.000 0.448 33 V N 3.218 123.184 119.914 0.086 0.000 2.962 33 V HA 0.504 4.615 4.120 -0.015 0.000 0.313 33 V C -0.660 175.456 176.094 0.037 0.000 1.099 33 V CA -1.073 61.302 62.300 0.124 0.000 0.971 33 V CB 2.151 34.065 31.823 0.152 0.000 1.028 33 V HN 0.805 nan 8.190 nan 0.000 0.430 34 M N 3.944 123.559 119.600 0.025 0.000 2.326 34 M HA 0.660 5.131 4.480 -0.015 0.000 0.306 34 M C -1.844 174.430 176.300 -0.044 0.000 1.054 34 M CA -0.389 54.879 55.300 -0.055 0.000 0.922 34 M CB 1.604 34.110 32.600 -0.157 0.000 1.632 34 M HN 0.593 nan 8.290 nan 0.000 0.436 35 I N 4.893 125.434 120.570 -0.049 0.000 2.412 35 I HA 0.484 4.645 4.170 -0.015 0.000 0.296 35 I C -0.900 175.174 176.117 -0.072 0.000 0.987 35 I CA -1.045 60.230 61.300 -0.043 0.000 1.180 35 I CB 1.834 39.811 38.000 -0.039 0.000 1.340 35 I HN 0.377 nan 8.210 nan 0.000 0.455 36 V N 4.759 124.620 119.914 -0.089 0.000 2.407 36 V HA 0.465 4.576 4.120 -0.015 0.000 0.291 36 V C 0.494 176.624 176.094 0.060 0.000 1.018 36 V CA -0.587 61.703 62.300 -0.016 0.000 0.842 36 V CB 1.517 33.339 31.823 -0.001 0.000 0.996 36 V HN 0.914 nan 8.190 nan 0.000 0.426 37 G N 2.528 111.361 108.800 0.055 0.000 2.320 37 G HA2 0.383 4.334 3.960 -0.015 0.000 0.300 37 G HA3 0.383 4.334 3.960 -0.015 0.000 0.300 37 G C 0.162 175.120 174.900 0.097 0.000 1.126 37 G CA -0.248 44.889 45.100 0.061 0.000 0.896 37 G HN 0.854 nan 8.290 nan 0.000 0.436 38 C N 2.841 122.215 119.300 0.125 0.000 2.469 38 C HA 0.321 4.772 4.460 -0.015 0.000 0.298 38 C C 0.235 175.341 174.990 0.194 0.000 1.436 38 C CA -1.078 58.045 59.018 0.174 0.000 1.783 38 C CB -1.465 26.415 27.740 0.232 0.000 2.726 38 C HN 0.698 nan 8.230 nan 0.000 0.541 39 D N 1.098 121.569 120.400 0.118 0.000 2.649 39 D HA 0.228 4.859 4.640 -0.015 0.000 0.249 39 D C -1.662 174.685 176.300 0.078 0.000 1.112 39 D CA -1.422 52.641 54.000 0.106 0.000 0.850 39 D CB 2.882 43.711 40.800 0.049 0.000 1.399 39 D HN -0.075 nan 8.370 nan 0.000 0.503 40 P HA -0.190 nan 4.420 nan 0.000 0.218 40 P C 0.402 177.721 177.300 0.032 0.000 1.152 40 P CA 1.316 64.450 63.100 0.057 0.000 0.857 40 P CB 0.038 31.777 31.700 0.065 0.000 0.787 41 K N 0.506 120.923 120.400 0.028 0.000 2.281 41 K HA 0.407 4.718 4.320 -0.015 0.000 0.272 41 K C -0.420 176.186 176.600 0.009 0.000 1.048 41 K CA -0.736 55.559 56.287 0.013 0.000 0.898 41 K CB 1.046 33.551 32.500 0.009 0.000 1.128 41 K HN -0.140 nan 8.250 nan 0.000 0.460 42 A N 4.794 127.616 122.820 0.003 0.000 2.569 42 A HA -0.030 4.281 4.320 -0.015 0.000 0.288 42 A C 0.164 177.741 177.584 -0.012 0.000 1.326 42 A CA 0.409 52.444 52.037 -0.004 0.000 0.978 42 A CB -0.654 18.340 19.000 -0.009 0.000 1.054 42 A HN 0.864 nan 8.150 nan 0.000 0.558 43 D N 0.466 120.857 120.400 -0.014 0.000 2.651 43 D HA 0.064 4.695 4.640 -0.015 0.000 0.280 43 D C 0.450 176.729 176.300 -0.035 0.000 1.496 43 D CA 0.310 54.295 54.000 -0.025 0.000 0.792 43 D CB -0.484 40.302 40.800 -0.023 0.000 1.144 43 D HN 0.250 nan 8.370 nan 0.000 0.470 44 S N -0.432 115.249 115.700 -0.031 0.000 2.524 44 S HA 0.018 4.479 4.470 -0.015 0.000 0.216 44 S C 1.546 176.111 174.600 -0.057 0.000 0.987 44 S CA 1.022 59.197 58.200 -0.040 0.000 0.909 44 S CB 0.359 63.548 63.200 -0.019 0.000 0.781 44 S HN 0.571 nan 8.310 nan 0.000 0.521 45 T N -1.455 113.065 114.554 -0.057 0.000 3.043 45 T HA 0.326 4.667 4.350 -0.015 0.000 0.272 45 T C 1.222 175.869 174.700 -0.088 0.000 0.990 45 T CA -0.423 61.634 62.100 -0.072 0.000 0.897 45 T CB 0.112 68.945 68.868 -0.058 0.000 1.111 45 T HN 0.047 nan 8.240 nan 0.000 0.529 46 R N 0.846 121.300 120.500 -0.077 0.000 2.096 46 R HA 0.198 4.529 4.340 -0.015 0.000 0.235 46 R C 1.920 178.163 176.300 -0.094 0.000 1.127 46 R CA 1.360 57.415 56.100 -0.074 0.000 0.968 46 R CB -0.512 29.757 30.300 -0.052 0.000 0.861 46 R HN 0.391 nan 8.270 nan 0.000 0.440 47 L N 0.070 121.231 121.223 -0.103 0.000 2.341 47 L HA -0.031 4.300 4.340 -0.015 0.000 0.214 47 L C 1.885 178.661 176.870 -0.157 0.000 1.115 47 L CA 0.336 55.116 54.840 -0.099 0.000 0.820 47 L CB -0.171 41.821 42.059 -0.111 0.000 0.944 47 L HN 0.149 nan 8.230 nan 0.000 0.452 48 I N -0.191 120.265 120.570 -0.190 0.000 2.585 48 I HA -0.107 4.054 4.170 -0.015 0.000 0.254 48 I C 2.158 178.027 176.117 -0.414 0.000 1.129 48 I CA 1.348 62.529 61.300 -0.199 0.000 1.455 48 I CB -0.365 37.572 38.000 -0.106 0.000 1.111 48 I HN 0.244 nan 8.210 nan 0.000 0.433 49 L N -0.475 120.530 121.223 -0.363 0.000 2.529 49 L HA 0.050 4.381 4.340 -0.015 0.000 0.223 49 L C 0.328 176.965 176.870 -0.388 0.000 1.113 49 L CA 0.223 54.855 54.840 -0.346 0.000 0.861 49 L CB -0.453 41.519 42.059 -0.145 0.000 1.012 49 L HN 0.385 nan 8.230 nan 0.000 0.461 50 H N -1.827 117.239 119.070 -0.007 0.000 2.820 50 H HA -0.173 4.374 4.556 -0.014 0.000 0.295 50 H C 0.626 175.946 175.328 -0.014 0.000 1.187 50 H CA 0.354 56.393 56.048 -0.014 0.000 1.144 50 H CB -1.747 28.013 29.762 -0.002 0.000 1.354 50 H HN 0.241 nan 8.280 nan 0.000 0.395 51 S N -0.632 115.071 115.700 0.005 0.000 2.687 51 S HA 0.295 4.756 4.470 -0.015 0.000 0.283 51 S C 1.445 176.044 174.600 -0.001 0.000 1.170 51 S CA -0.836 57.367 58.200 0.004 0.000 1.008 51 S CB 1.208 64.397 63.200 -0.020 0.000 1.026 51 S HN 0.409 nan 8.310 nan 0.000 0.541 52 K N 0.918 121.317 120.400 -0.001 0.000 2.155 52 K HA 0.250 4.561 4.320 -0.015 0.000 0.203 52 K C 0.318 176.911 176.600 -0.012 0.000 1.052 52 K CA 0.790 57.074 56.287 -0.006 0.000 0.948 52 K CB 0.001 32.498 32.500 -0.004 0.000 0.728 52 K HN 0.607 nan 8.250 nan 0.000 0.448 53 A N 0.871 123.682 122.820 -0.015 0.000 2.592 53 A HA 0.116 4.427 4.320 -0.015 0.000 0.300 53 A C -1.750 175.823 177.584 -0.019 0.000 0.994 53 A CA -0.832 51.194 52.037 -0.018 0.000 0.707 53 A CB 0.645 19.637 19.000 -0.015 0.000 1.273 53 A HN 0.098 nan 8.150 nan 0.000 0.413 54 Q N 0.746 120.532 119.800 -0.023 0.000 2.259 54 Q HA 0.388 4.719 4.340 -0.015 0.000 0.246 54 Q C -0.558 175.428 176.000 -0.023 0.000 0.920 54 Q CA -0.750 55.039 55.803 -0.024 0.000 0.895 54 Q CB 0.611 29.332 28.738 -0.028 0.000 1.220 54 Q HN 0.679 nan 8.270 nan 0.000 0.439 55 N N 2.563 121.249 118.700 -0.024 0.000 2.406 55 N HA 0.054 4.785 4.740 -0.015 0.000 0.265 55 N C -0.732 174.752 175.510 -0.043 0.000 1.203 55 N CA 0.127 53.159 53.050 -0.029 0.000 0.945 55 N CB 0.795 39.266 38.487 -0.025 0.000 1.165 55 N HN 0.564 nan 8.380 nan 0.000 0.485 56 T N -0.770 113.757 114.554 -0.045 0.000 2.856 56 T HA 0.192 4.533 4.350 -0.015 0.000 0.306 56 T C 1.859 176.497 174.700 -0.103 0.000 1.062 56 T CA -0.468 61.595 62.100 -0.061 0.000 1.083 56 T CB 0.638 69.480 68.868 -0.043 0.000 0.984 56 T HN 0.338 nan 8.240 nan 0.000 0.542 57 I N 0.351 120.832 120.570 -0.148 0.000 2.353 57 I HA -0.078 4.083 4.170 -0.015 0.000 0.248 57 I C 2.135 178.149 176.117 -0.171 0.000 1.119 57 I CA 0.972 62.120 61.300 -0.253 0.000 1.417 57 I CB -0.236 37.551 38.000 -0.356 0.000 1.078 57 I HN 0.537 nan 8.210 nan 0.000 0.421 58 M N 0.272 119.808 119.600 -0.107 0.000 2.654 58 M HA 0.048 4.519 4.480 -0.015 0.000 0.217 58 M C 0.745 177.012 176.300 -0.054 0.000 1.183 58 M CA 0.949 56.206 55.300 -0.071 0.000 0.991 58 M CB -0.913 31.658 32.600 -0.049 0.000 1.749 58 M HN 0.256 nan 8.290 nan 0.000 0.475 59 E N -0.445 119.719 120.200 -0.060 0.000 3.067 59 E HA 0.228 4.569 4.350 -0.015 0.000 0.188 59 E C 0.531 177.102 176.600 -0.048 0.000 0.964 59 E CA 0.129 56.503 56.400 -0.044 0.000 1.286 59 E CB 0.678 30.358 29.700 -0.034 0.000 1.051 59 E HN 0.363 nan 8.360 nan 0.000 0.465 60 M N -0.983 118.577 119.600 -0.066 0.000 2.204 60 M HA 0.287 4.758 4.480 -0.015 0.000 0.407 60 M C 0.905 177.167 176.300 -0.064 0.000 0.920 60 M CA 0.258 55.520 55.300 -0.064 0.000 1.037 60 M CB 1.426 33.976 32.600 -0.084 0.000 2.010 60 M HN 0.142 nan 8.290 nan 0.000 0.674 61 A N -0.360 122.419 122.820 -0.068 0.000 2.192 61 A HA 0.632 4.943 4.320 -0.015 0.000 0.208 61 A C 1.774 179.341 177.584 -0.029 0.000 1.220 61 A CA 0.848 52.855 52.037 -0.049 0.000 0.900 61 A CB 0.076 19.037 19.000 -0.065 0.000 0.937 61 A HN 0.314 nan 8.150 nan 0.000 0.487 62 A N -0.358 122.444 122.820 -0.030 0.000 2.063 62 A HA 0.164 4.475 4.320 -0.015 0.000 0.211 62 A C 1.799 179.374 177.584 -0.015 0.000 1.177 62 A CA 1.118 53.143 52.037 -0.019 0.000 0.759 62 A CB -0.176 18.812 19.000 -0.020 0.000 0.857 62 A HN 0.496 nan 8.150 nan 0.000 0.468 63 E N 0.351 120.540 120.200 -0.019 0.000 2.028 63 E HA -0.060 4.281 4.350 -0.015 0.000 0.190 63 E C 1.811 178.405 176.600 -0.010 0.000 0.984 63 E CA 0.994 57.386 56.400 -0.014 0.000 0.800 63 E CB -0.140 29.550 29.700 -0.017 0.000 0.758 63 E HN 0.467 nan 8.360 nan 0.000 0.448 64 A N 0.168 122.981 122.820 -0.011 0.000 2.251 64 A HA 0.242 4.553 4.320 -0.015 0.000 0.209 64 A C 1.477 179.061 177.584 -0.001 0.000 1.187 64 A CA 0.785 52.820 52.037 -0.004 0.000 0.823 64 A CB -0.367 18.632 19.000 -0.001 0.000 0.846 64 A HN 0.427 nan 8.150 nan 0.000 0.486 65 G N 1.050 109.847 108.800 -0.004 0.000 2.366 65 G HA2 -0.258 3.693 3.960 -0.015 0.000 0.299 65 G HA3 -0.258 3.693 3.960 -0.015 0.000 0.299 65 G C 0.461 175.363 174.900 0.004 0.000 1.020 65 G CA 0.925 46.024 45.100 -0.002 0.000 1.026 65 G HN 1.313 nan 8.290 nan 0.000 0.512 66 T N -4.295 110.263 114.554 0.006 0.000 2.814 66 T HA 0.717 5.058 4.350 -0.015 0.000 0.284 66 T C 1.233 175.945 174.700 0.020 0.000 0.998 66 T CA 0.175 62.285 62.100 0.017 0.000 0.935 66 T CB 2.182 71.066 68.868 0.027 0.000 1.167 66 T HN 0.517 nan 8.240 nan 0.000 0.545 67 V N -0.430 119.502 119.914 0.031 0.000 3.102 67 V HA 0.376 4.487 4.120 -0.015 0.000 0.225 67 V C 1.412 177.538 176.094 0.054 0.000 1.301 67 V CA 0.125 62.445 62.300 0.033 0.000 1.308 67 V CB 0.006 31.844 31.823 0.025 0.000 1.129 67 V HN 1.000 nan 8.190 nan 0.000 0.502 68 E N -0.477 119.758 120.200 0.059 0.000 2.862 68 E HA 0.139 4.480 4.350 -0.015 0.000 0.204 68 E C -0.791 175.860 176.600 0.085 0.000 0.966 68 E CA 0.022 56.469 56.400 0.079 0.000 1.257 68 E CB 0.817 30.548 29.700 0.052 0.000 1.053 68 E HN 0.321 nan 8.360 nan 0.000 0.487 69 D N 1.382 121.829 120.400 0.078 0.000 2.970 69 D HA 0.245 4.876 4.640 -0.015 0.000 0.282 69 D C -1.224 175.130 176.300 0.090 0.000 1.291 69 D CA -0.010 54.033 54.000 0.071 0.000 0.967 69 D CB 0.389 41.216 40.800 0.044 0.000 1.017 69 D HN 0.026 nan 8.370 nan 0.000 0.512 70 L N 0.163 121.479 121.223 0.155 0.000 2.445 70 L HA 0.402 4.733 4.340 -0.015 0.000 0.262 70 L C -0.744 176.295 176.870 0.282 0.000 0.974 70 L CA -0.696 54.255 54.840 0.185 0.000 0.822 70 L CB 2.277 44.426 42.059 0.150 0.000 1.339 70 L HN -0.093 nan 8.230 nan 0.000 0.409 71 E N 2.382 122.705 120.200 0.205 0.000 2.266 71 E HA 0.174 4.515 4.350 -0.015 0.000 0.277 71 E C 0.285 177.058 176.600 0.288 0.000 1.018 71 E CA -0.478 56.032 56.400 0.183 0.000 0.840 71 E CB 1.504 31.262 29.700 0.097 0.000 1.082 71 E HN 0.748 nan 8.360 nan 0.000 0.395 72 L N 4.062 125.416 121.223 0.218 0.000 2.141 72 L HA -0.059 4.272 4.340 -0.015 0.000 0.209 72 L C 1.830 178.796 176.870 0.160 0.000 1.094 72 L CA 1.772 56.759 54.840 0.245 0.000 0.763 72 L CB -0.187 41.897 42.059 0.042 0.000 0.908 72 L HN 0.742 nan 8.230 nan 0.000 0.437 73 E N -0.906 119.351 120.200 0.094 0.000 2.418 73 E HA -0.161 4.180 4.350 -0.015 0.000 0.197 73 E C 0.758 177.391 176.600 0.055 0.000 1.026 73 E CA 0.602 57.037 56.400 0.059 0.000 0.862 73 E CB 0.133 29.856 29.700 0.038 0.000 0.799 73 E HN 0.549 nan 8.360 nan 0.000 0.518 74 D N -0.746 119.697 120.400 0.073 0.000 2.340 74 D HA -0.049 4.582 4.640 -0.015 0.000 0.220 74 D C 1.247 177.562 176.300 0.024 0.000 1.039 74 D CA 0.509 54.535 54.000 0.043 0.000 0.866 74 D CB 1.074 41.900 40.800 0.042 0.000 0.913 74 D HN 0.200 nan 8.370 nan 0.000 0.523 75 V N -2.229 117.713 119.914 0.046 0.000 3.380 75 V HA 0.265 4.376 4.120 -0.015 0.000 0.277 75 V C 0.165 176.281 176.094 0.037 0.000 1.590 75 V CA -0.448 61.859 62.300 0.012 0.000 1.019 75 V CB 0.397 32.183 31.823 -0.061 0.000 0.828 75 V HN -0.080 nan 8.190 nan 0.000 0.427 76 L N 2.669 123.928 121.223 0.060 0.000 2.301 76 L HA 0.741 5.072 4.340 -0.015 0.000 0.278 76 L C -0.599 176.279 176.870 0.014 0.000 1.022 76 L CA -0.117 54.744 54.840 0.035 0.000 0.854 76 L CB 0.746 42.831 42.059 0.044 0.000 1.226 76 L HN 0.012 nan 8.230 nan 0.000 0.429 77 K N 3.842 124.241 120.400 -0.002 0.000 2.221 77 K HA 0.742 5.053 4.320 -0.015 0.000 0.258 77 K C -0.551 176.037 176.600 -0.020 0.000 0.944 77 K CA -0.514 55.768 56.287 -0.009 0.000 0.823 77 K CB 2.011 34.505 32.500 -0.011 0.000 1.113 77 K HN 0.588 nan 8.250 nan 0.000 0.431 78 A N 1.729 124.538 122.820 -0.018 0.000 2.327 78 A HA 0.712 5.023 4.320 -0.015 0.000 0.283 78 A C 0.497 178.065 177.584 -0.026 0.000 1.127 78 A CA 0.161 52.183 52.037 -0.025 0.000 0.810 78 A CB 0.709 19.696 19.000 -0.022 0.000 1.066 78 A HN 0.738 nan 8.150 nan 0.000 0.492 79 G N -0.443 108.337 108.800 -0.034 0.000 3.259 79 G HA2 0.440 4.391 3.960 -0.015 0.000 0.178 79 G HA3 0.440 4.391 3.960 -0.015 0.000 0.178 79 G C -0.505 174.405 174.900 0.018 0.000 1.129 79 G CA -0.537 44.544 45.100 -0.033 0.000 0.816 79 G HN 0.810 nan 8.290 nan 0.000 0.634 80 Y N 1.139 121.407 120.300 -0.053 0.000 2.702 80 Y HA 0.293 4.834 4.550 -0.016 0.000 0.336 80 Y C 1.435 177.330 175.900 -0.008 0.000 1.235 80 Y CA 1.444 59.556 58.100 0.020 0.000 1.492 80 Y CB 0.559 39.044 38.460 0.042 0.000 1.308 80 Y HN 1.331 nan 8.280 nan 0.000 0.589 81 G N 3.197 111.426 108.800 -0.952 0.000 2.187 81 G HA2 -0.166 3.785 3.960 -0.015 0.000 0.261 81 G HA3 -0.166 3.785 3.960 -0.015 0.000 0.261 81 G C 0.974 175.702 174.900 -0.286 0.000 1.000 81 G CA 0.809 45.485 45.100 -0.706 0.000 0.718 81 G HN 2.207 nan 8.290 nan 0.000 0.519 82 G N -2.602 106.085 108.800 -0.188 0.000 2.153 82 G HA2 -0.051 3.900 3.960 -0.015 0.000 0.252 82 G HA3 -0.051 3.900 3.960 -0.015 0.000 0.252 82 G C 0.506 175.364 174.900 -0.070 0.000 0.994 82 G CA 0.580 45.620 45.100 -0.099 0.000 0.698 82 G HN 1.646 nan 8.290 nan 0.000 0.521 83 V N 0.700 120.575 119.914 -0.065 0.000 2.585 83 V HA 0.236 4.347 4.120 -0.015 0.000 0.296 83 V C 0.996 177.066 176.094 -0.039 0.000 1.035 83 V CA 0.311 62.588 62.300 -0.039 0.000 1.084 83 V CB 1.175 32.984 31.823 -0.024 0.000 0.953 83 V HN 0.356 nan 8.190 nan 0.000 0.483 84 K N 3.526 123.903 120.400 -0.039 0.000 2.172 84 K HA 0.551 4.862 4.320 -0.015 0.000 0.276 84 K C -0.956 175.615 176.600 -0.047 0.000 1.013 84 K CA -0.377 55.884 56.287 -0.044 0.000 0.913 84 K CB 1.100 33.569 32.500 -0.053 0.000 1.055 84 K HN 0.655 nan 8.250 nan 0.000 0.461 85 C N 2.660 121.935 119.300 -0.041 0.000 2.441 85 C HA 0.578 5.029 4.460 -0.015 0.000 0.318 85 C C -0.420 174.555 174.990 -0.025 0.000 1.222 85 C CA -0.835 58.159 59.018 -0.040 0.000 1.474 85 C CB 1.101 28.813 27.740 -0.046 0.000 2.125 85 C HN 0.509 nan 8.230 nan 0.000 0.479 86 V N 2.347 122.249 119.914 -0.020 0.000 2.789 86 V HA 0.662 4.773 4.120 -0.015 0.000 0.311 86 V C -0.843 175.252 176.094 0.001 0.000 1.073 86 V CA -0.405 61.897 62.300 0.002 0.000 0.921 86 V CB 2.165 34.005 31.823 0.029 0.000 1.009 86 V HN 0.810 nan 8.190 nan 0.000 0.426 87 E N 1.176 121.373 120.200 -0.005 0.000 2.244 87 E HA 0.519 4.860 4.350 -0.015 0.000 0.260 87 E C 0.227 176.820 176.600 -0.011 0.000 0.884 87 E CA -0.165 56.233 56.400 -0.004 0.000 0.777 87 E CB 2.174 31.864 29.700 -0.016 0.000 1.197 87 E HN 0.561 nan 8.360 nan 0.000 0.416 88 S N 2.293 118.003 115.700 0.016 0.000 2.336 88 S HA 0.320 4.781 4.470 -0.015 0.000 0.216 88 S C 0.915 175.510 174.600 -0.008 0.000 1.032 88 S CA 0.511 58.716 58.200 0.008 0.000 0.973 88 S CB -0.703 62.527 63.200 0.050 0.000 0.888 88 S HN 0.941 nan 8.310 nan 0.000 0.455 89 G N 0.399 109.208 108.800 0.015 0.000 2.796 89 G HA2 0.124 4.075 3.960 -0.015 0.000 0.226 89 G HA3 0.124 4.075 3.960 -0.015 0.000 0.226 89 G C -0.014 174.893 174.900 0.013 0.000 1.381 89 G CA -0.652 44.456 45.100 0.013 0.000 0.867 89 G HN 0.833 nan 8.290 nan 0.000 0.552 90 G N -1.083 107.725 108.800 0.012 0.000 2.613 90 G HA2 0.781 4.732 3.960 -0.015 0.000 0.303 90 G HA3 0.781 4.732 3.960 -0.015 0.000 0.303 90 G C -1.822 173.072 174.900 -0.009 0.000 1.312 90 G CA -0.317 44.786 45.100 0.006 0.000 1.036 90 G HN 0.752 nan 8.290 nan 0.000 0.513 91 P HA 0.058 nan 4.420 nan 0.000 0.238 91 P C 0.764 178.062 177.300 -0.004 0.000 1.714 91 P CA 0.132 63.225 63.100 -0.012 0.000 0.908 91 P CB -0.245 31.446 31.700 -0.015 0.000 1.893 92 E N 0.957 121.156 120.200 -0.001 0.000 2.058 92 E HA -0.162 4.179 4.350 -0.015 0.000 0.194 92 E C -0.879 175.721 176.600 0.001 0.000 0.997 92 E CA 1.188 57.590 56.400 0.003 0.000 0.801 92 E CB -2.270 27.433 29.700 0.004 0.000 0.746 92 E HN 0.356 nan 8.360 nan 0.000 0.450 93 P HA 0.104 nan 4.420 nan 0.000 0.227 93 P C 0.757 178.055 177.300 -0.003 0.000 1.161 93 P CA 1.022 64.121 63.100 -0.003 0.000 0.788 93 P CB 0.022 31.720 31.700 -0.005 0.000 0.822 94 G N -0.281 108.517 108.800 -0.004 0.000 2.546 94 G HA2 0.397 4.348 3.960 -0.015 0.000 0.239 94 G HA3 0.397 4.348 3.960 -0.015 0.000 0.239 94 G C -0.824 174.074 174.900 -0.002 0.000 1.476 94 G CA -0.209 44.888 45.100 -0.005 0.000 1.064 94 G HN -0.028 nan 8.290 nan 0.000 0.561 95 V N -0.620 119.292 119.914 -0.003 0.000 2.735 95 V HA 0.843 4.954 4.120 -0.015 0.000 0.310 95 V C 0.750 176.841 176.094 -0.004 0.000 1.061 95 V CA 0.644 62.943 62.300 -0.002 0.000 0.913 95 V CB 0.906 32.728 31.823 -0.001 0.000 1.005 95 V HN 1.761 nan 8.190 nan 0.000 0.428 96 G N 1.708 110.507 108.800 -0.001 0.000 2.240 96 G HA2 0.127 4.078 3.960 -0.015 0.000 0.199 96 G HA3 0.127 4.078 3.960 -0.015 0.000 0.199 96 G C -0.894 174.005 174.900 -0.002 0.000 1.342 96 G CA 0.126 45.223 45.100 -0.005 0.000 1.145 96 G HN 1.236 nan 8.290 nan 0.000 0.477 97 C N 0.505 119.797 119.300 -0.013 0.000 2.779 97 C HA 0.952 5.403 4.460 -0.015 0.000 0.314 97 C C 1.586 176.550 174.990 -0.044 0.000 1.231 97 C CA 0.815 59.825 59.018 -0.014 0.000 1.652 97 C CB 0.841 28.568 27.740 -0.022 0.000 2.198 97 C HN 2.040 nan 8.230 nan 0.000 0.483 98 A N 3.503 126.301 122.820 -0.037 0.000 3.470 98 A HA 0.533 4.844 4.320 -0.015 0.000 0.174 98 A C 1.956 179.340 177.584 -0.333 0.000 1.652 98 A CA 1.703 53.686 52.037 -0.089 0.000 0.777 98 A CB -1.644 17.395 19.000 0.065 0.000 1.128 98 A HN 2.732 nan 8.150 nan 0.000 0.452 99 G N -0.645 107.607 108.800 -0.914 0.000 4.297 99 G HA2 -0.466 3.485 3.960 -0.015 0.000 0.359 99 G HA3 -0.466 3.485 3.960 -0.015 0.000 0.359 99 G C 1.491 176.064 174.900 -0.544 0.000 1.454 99 G CA 1.600 45.965 45.100 -1.225 0.000 1.272 99 G HN 0.711 nan 8.290 nan 0.000 0.797 100 R N 1.328 121.643 120.500 -0.309 0.000 2.159 100 R HA -0.024 4.307 4.340 -0.015 0.000 0.237 100 R C 2.939 179.167 176.300 -0.120 0.000 1.131 100 R CA 1.817 57.819 56.100 -0.163 0.000 0.982 100 R CB -0.791 29.443 30.300 -0.111 0.000 0.868 100 R HN 0.562 nan 8.270 nan 0.000 0.453 101 G N -0.536 108.183 108.800 -0.134 0.000 2.432 101 G HA2 -0.180 3.771 3.960 -0.015 0.000 0.219 101 G HA3 -0.180 3.771 3.960 -0.015 0.000 0.219 101 G C 1.284 176.159 174.900 -0.043 0.000 1.135 101 G CA 0.749 45.804 45.100 -0.075 0.000 0.767 101 G HN 0.203 nan 8.290 nan 0.000 0.550 102 V N 0.894 120.770 119.914 -0.064 0.000 2.591 102 V HA -0.033 4.078 4.120 -0.015 0.000 0.249 102 V C 2.683 178.790 176.094 0.021 0.000 1.053 102 V CA 0.965 63.269 62.300 0.006 0.000 1.068 102 V CB -0.309 31.520 31.823 0.010 0.000 0.689 102 V HN 0.369 nan 8.190 nan 0.000 0.462 103 I N 1.246 121.802 120.570 -0.023 0.000 2.163 103 I HA -0.148 4.013 4.170 -0.015 0.000 0.240 103 I C 1.861 177.997 176.117 0.032 0.000 1.081 103 I CA 1.833 63.132 61.300 -0.002 0.000 1.353 103 I CB -0.594 37.387 38.000 -0.031 0.000 1.054 103 I HN 0.423 nan 8.210 nan 0.000 0.407 104 T N -1.152 113.413 114.554 0.020 0.000 3.820 104 T HA 0.581 4.922 4.350 -0.015 0.000 0.224 104 T C 0.317 175.052 174.700 0.058 0.000 0.869 104 T CA 0.256 62.382 62.100 0.044 0.000 0.932 104 T CB 0.332 69.209 68.868 0.015 0.000 1.259 104 T HN 0.385 nan 8.240 nan 0.000 0.676 105 A N 1.722 124.608 122.820 0.110 0.000 1.535 105 A HA 0.343 4.654 4.320 -0.015 0.000 0.215 105 A C 1.503 179.247 177.584 0.267 0.000 1.813 105 A CA 0.217 52.340 52.037 0.144 0.000 1.373 105 A CB -0.309 18.746 19.000 0.092 0.000 1.304 105 A HN 0.622 nan 8.150 nan 0.000 0.391 106 I N -1.609 119.104 120.570 0.239 0.000 3.251 106 I HA 0.113 4.274 4.170 -0.015 0.000 0.277 106 I C 1.214 177.467 176.117 0.227 0.000 1.268 106 I CA 1.305 62.789 61.300 0.307 0.000 1.449 106 I CB -0.178 38.008 38.000 0.309 0.000 1.083 106 I HN 0.102 nan 8.210 nan 0.000 0.464 107 N N 1.500 120.302 118.700 0.171 0.000 2.207 107 N HA -0.100 4.631 4.740 -0.015 0.000 0.182 107 N C 1.592 177.193 175.510 0.151 0.000 1.020 107 N CA 1.453 54.573 53.050 0.117 0.000 0.858 107 N CB -0.556 37.985 38.487 0.089 0.000 0.991 107 N HN 0.539 nan 8.380 nan 0.000 0.427 108 F N 1.778 121.769 119.950 0.068 0.000 2.095 108 F HA -0.090 4.426 4.527 -0.018 0.000 0.298 108 F C 1.869 177.728 175.800 0.097 0.000 1.104 108 F CA 1.271 59.311 58.000 0.066 0.000 1.232 108 F CB -0.344 38.689 39.000 0.056 0.000 0.987 108 F HN -0.057 nan 8.300 nan 0.000 0.475 109 L N 0.083 121.453 121.223 0.245 0.000 2.046 109 L HA -0.213 4.118 4.340 -0.015 0.000 0.208 109 L C 2.501 179.484 176.870 0.187 0.000 1.077 109 L CA 1.759 56.714 54.840 0.191 0.000 0.747 109 L CB -0.860 41.451 42.059 0.419 0.000 0.896 109 L HN 0.247 nan 8.230 nan 0.000 0.432 110 E N 0.018 120.330 120.200 0.187 0.000 2.051 110 E HA -0.254 4.087 4.350 -0.015 0.000 0.192 110 E C 2.107 178.700 176.600 -0.012 0.000 0.991 110 E CA 1.347 57.777 56.400 0.050 0.000 0.799 110 E CB 0.103 29.771 29.700 -0.053 0.000 0.748 110 E HN 0.352 nan 8.360 nan 0.000 0.449 111 E N 0.386 120.549 120.200 -0.062 0.000 2.106 111 E HA -0.144 4.197 4.350 -0.015 0.000 0.192 111 E C 1.598 178.105 176.600 -0.154 0.000 0.984 111 E CA 0.846 57.187 56.400 -0.097 0.000 0.806 111 E CB 0.149 29.793 29.700 -0.092 0.000 0.750 111 E HN 0.121 nan 8.360 nan 0.000 0.458 112 E N -0.719 119.314 120.200 -0.278 0.000 2.489 112 E HA 0.093 4.434 4.350 -0.015 0.000 0.193 112 E C 0.404 176.919 176.600 -0.141 0.000 1.057 112 E CA 0.648 56.870 56.400 -0.296 0.000 0.866 112 E CB 0.337 29.679 29.700 -0.597 0.000 0.916 112 E HN 0.255 nan 8.360 nan 0.000 0.500 113 G N 1.448 110.212 108.800 -0.059 0.000 2.385 113 G HA2 -0.237 3.714 3.960 -0.015 0.000 0.294 113 G HA3 -0.237 3.714 3.960 -0.015 0.000 0.294 113 G C 0.750 175.662 174.900 0.021 0.000 1.070 113 G CA 0.377 45.484 45.100 0.012 0.000 1.172 113 G HN 0.378 nan 8.290 nan 0.000 0.516 114 A N 0.000 122.858 122.820 0.064 0.000 2.115 114 A HA 0.474 4.785 4.320 -0.015 0.000 0.211 114 A C 0.913 178.413 177.584 -0.139 0.000 1.169 114 A CA 0.569 52.573 52.037 -0.056 0.000 0.787 114 A CB 0.194 19.117 19.000 -0.127 0.000 0.858 114 A HN 0.716 nan 8.150 nan 0.000 0.474 115 Y N 2.782 123.078 120.300 -0.008 0.000 2.667 115 Y HA 0.254 4.797 4.550 -0.012 0.000 0.340 115 Y C 0.720 176.614 175.900 -0.012 0.000 1.303 115 Y CA -0.612 57.486 58.100 -0.003 0.000 1.769 115 Y CB -0.398 38.066 38.460 0.007 0.000 1.804 115 Y HN 0.501 nan 8.280 nan 0.000 0.451 116 E N 0.271 120.501 120.200 0.049 0.000 2.314 116 E HA 0.066 4.407 4.350 -0.015 0.000 0.262 116 E C 0.477 177.090 176.600 0.022 0.000 1.093 116 E CA -0.300 56.118 56.400 0.030 0.000 0.908 116 E CB 0.896 30.597 29.700 0.001 0.000 1.091 116 E HN 0.545 nan 8.360 nan 0.000 0.425 117 D N 1.674 122.082 120.400 0.014 0.000 2.191 117 D HA -0.293 4.338 4.640 -0.015 0.000 0.195 117 D C 0.399 176.695 176.300 -0.006 0.000 1.003 117 D CA 1.729 55.731 54.000 0.004 0.000 0.867 117 D CB -0.250 40.551 40.800 0.001 0.000 0.926 117 D HN 0.546 nan 8.370 nan 0.000 0.450 118 D N -0.685 119.710 120.400 -0.009 0.000 2.587 118 D HA 0.208 4.839 4.640 -0.015 0.000 0.233 118 D C -0.786 175.503 176.300 -0.017 0.000 1.213 118 D CA -0.401 53.590 54.000 -0.014 0.000 0.827 118 D CB 0.030 40.824 40.800 -0.011 0.000 1.006 118 D HN -0.028 nan 8.370 nan 0.000 0.490 119 L N 0.805 122.016 121.223 -0.020 0.000 2.276 119 L HA 0.254 4.585 4.340 -0.015 0.000 0.286 119 L C 0.936 177.772 176.870 -0.057 0.000 1.061 119 L CA 0.178 55.004 54.840 -0.023 0.000 0.807 119 L CB 1.389 43.434 42.059 -0.024 0.000 1.177 119 L HN 0.015 nan 8.230 nan 0.000 0.429 120 D N 3.391 123.752 120.400 -0.065 0.000 2.216 120 D HA 0.057 4.688 4.640 -0.015 0.000 0.208 120 D C -0.292 175.696 176.300 -0.519 0.000 0.960 120 D CA 1.332 55.189 54.000 -0.239 0.000 0.861 120 D CB 0.443 41.169 40.800 -0.122 0.000 0.985 120 D HN 0.251 nan 8.370 nan 0.000 0.493 121 F N -0.360 119.611 119.950 0.036 0.000 2.613 121 F HA 0.367 4.884 4.527 -0.016 0.000 0.310 121 F C -0.575 175.211 175.800 -0.024 0.000 1.085 121 F CA -1.024 56.985 58.000 0.014 0.000 0.945 121 F CB 2.322 41.410 39.000 0.147 0.000 1.298 121 F HN -0.454 nan 8.300 nan 0.000 0.455 122 V N 2.758 122.709 119.914 0.061 0.000 2.482 122 V HA 0.402 4.513 4.120 -0.015 0.000 0.295 122 V C -1.145 174.760 176.094 -0.314 0.000 1.026 122 V CA -0.855 61.375 62.300 -0.117 0.000 0.856 122 V CB 1.625 33.333 31.823 -0.192 0.000 1.001 122 V HN 0.521 nan 8.190 nan 0.000 0.424 123 F N 4.172 123.992 119.950 -0.217 0.000 2.427 123 F HA 0.636 5.155 4.527 -0.013 0.000 0.346 123 F C -0.266 175.365 175.800 -0.281 0.000 1.120 123 F CA -0.491 57.419 58.000 -0.151 0.000 1.033 123 F CB 1.439 40.386 39.000 -0.087 0.000 1.126 123 F HN 0.380 nan 8.300 nan 0.000 0.462 124 Y N 1.299 121.682 120.300 0.139 0.000 2.341 124 Y HA 0.300 4.845 4.550 -0.008 0.000 0.337 124 Y C -0.196 175.716 175.900 0.019 0.000 1.014 124 Y CA -0.995 57.145 58.100 0.066 0.000 1.111 124 Y CB 1.170 39.644 38.460 0.024 0.000 1.194 124 Y HN 0.390 nan 8.280 nan 0.000 0.462 125 D N 3.253 123.732 120.400 0.132 0.000 2.479 125 D HA 0.377 5.008 4.640 -0.015 0.000 0.247 125 D C -0.668 175.625 176.300 -0.013 0.000 1.119 125 D CA -0.113 53.903 54.000 0.027 0.000 0.922 125 D CB 0.411 41.221 40.800 0.016 0.000 1.014 125 D HN 0.251 nan 8.370 nan 0.000 0.510 129 D N 0.735 121.069 120.400 -0.110 0.000 2.440 129 D HA 0.357 4.988 4.640 -0.015 0.000 0.216 129 D C -0.029 176.236 176.300 -0.058 0.000 1.150 129 D CA 0.472 54.453 54.000 -0.033 0.000 0.832 129 D CB 1.296 42.052 40.800 -0.074 0.000 0.992 129 D HN 0.480 nan 8.370 nan 0.000 0.502 130 V N -1.602 118.285 119.914 -0.044 0.000 2.777 130 V HA 0.412 4.523 4.120 -0.015 0.000 0.306 130 V C 0.035 176.076 176.094 -0.090 0.000 1.112 130 V CA -0.942 61.312 62.300 -0.075 0.000 0.917 130 V CB 1.818 33.651 31.823 0.017 0.000 1.018 130 V HN -0.271 nan 8.190 nan 0.000 0.426 131 V N 2.805 122.586 119.914 -0.221 0.000 2.584 131 V HA 0.317 4.428 4.120 -0.015 0.000 0.319 131 V C 0.316 176.401 176.094 -0.015 0.000 1.363 131 V CA -0.011 62.176 62.300 -0.189 0.000 1.518 131 V CB 0.063 31.682 31.823 -0.339 0.000 1.514 131 V HN 1.068 nan 8.190 nan 0.000 0.553 132 C N 1.576 120.921 119.300 0.075 0.000 2.441 132 C HA 0.778 5.229 4.460 -0.015 0.000 0.318 132 C C 1.590 176.647 174.990 0.113 0.000 1.222 132 C CA 0.545 59.611 59.018 0.081 0.000 1.474 132 C CB 0.466 28.247 27.740 0.069 0.000 2.125 132 C HN 1.008 nan 8.230 nan 0.000 0.479 133 G N 4.899 113.735 108.800 0.061 0.000 2.774 133 G HA2 -0.294 3.657 3.960 -0.015 0.000 0.342 133 G HA3 -0.294 3.657 3.960 -0.015 0.000 0.342 133 G C 1.300 176.209 174.900 0.016 0.000 1.185 133 G CA 1.082 46.200 45.100 0.030 0.000 0.956 133 G HN 1.895 nan 8.290 nan 0.000 0.561 134 G N -0.497 108.283 108.800 -0.035 0.000 2.433 134 G HA2 0.086 4.037 3.960 -0.015 0.000 0.216 134 G HA3 0.086 4.037 3.960 -0.015 0.000 0.216 134 G C 1.689 176.528 174.900 -0.101 0.000 1.186 134 G CA 1.313 46.332 45.100 -0.136 0.000 0.779 134 G HN 0.579 nan 8.290 nan 0.000 0.543 135 F N 1.195 121.173 119.950 0.047 0.000 2.771 135 F HA 0.269 4.788 4.527 -0.014 0.000 0.299 135 F C 2.518 178.384 175.800 0.111 0.000 1.177 135 F CA 0.265 58.314 58.000 0.081 0.000 1.450 135 F CB 0.414 39.490 39.000 0.127 0.000 1.114 135 F HN 0.258 nan 8.300 nan 0.000 0.587 136 A N -0.749 122.197 122.820 0.209 0.000 2.390 136 A HA 0.128 4.439 4.320 -0.015 0.000 0.232 136 A C 1.837 179.453 177.584 0.054 0.000 1.233 136 A CA -0.210 51.911 52.037 0.139 0.000 0.907 136 A CB -0.320 18.737 19.000 0.094 0.000 0.967 136 A HN 0.382 nan 8.150 nan 0.000 0.512 137 M N 0.747 120.357 119.600 0.017 0.000 2.492 137 M HA 0.042 4.513 4.480 -0.015 0.000 0.262 137 M C -1.214 175.022 176.300 -0.107 0.000 1.090 137 M CA 0.609 55.892 55.300 -0.028 0.000 1.110 137 M CB -0.290 32.296 32.600 -0.023 0.000 1.407 137 M HN 0.118 nan 8.290 nan 0.000 0.470 138 P HA -0.115 nan 4.420 nan 0.000 0.231 138 P C 0.684 177.761 177.300 -0.371 0.000 1.154 138 P CA 1.207 63.969 63.100 -0.564 0.000 0.762 138 P CB -0.113 31.199 31.700 -0.645 0.000 0.790 139 I N -2.854 117.643 120.570 -0.122 0.000 4.557 139 I HA 0.192 4.353 4.170 -0.015 0.000 0.333 139 I C 1.127 177.235 176.117 -0.014 0.000 1.332 139 I CA -0.428 60.848 61.300 -0.040 0.000 1.240 139 I CB 0.273 38.290 38.000 0.028 0.000 1.312 139 I HN -0.308 nan 8.210 nan 0.000 0.457 140 R N 1.319 121.808 120.500 -0.017 0.000 2.980 140 R HA -0.019 4.312 4.340 -0.015 0.000 0.285 140 R C 1.811 178.115 176.300 0.007 0.000 1.072 140 R CA 0.963 57.068 56.100 0.008 0.000 1.203 140 R CB 0.089 30.385 30.300 -0.008 0.000 1.163 140 R HN 0.383 nan 8.270 nan 0.000 0.545 141 E N -0.094 120.116 120.200 0.015 0.000 2.136 141 E HA -0.385 3.956 4.350 -0.015 0.000 0.208 141 E C 0.698 177.294 176.600 -0.007 0.000 1.035 141 E CA 2.018 58.425 56.400 0.012 0.000 0.838 141 E CB -0.342 29.360 29.700 0.004 0.000 0.748 141 E HN 0.375 nan 8.360 nan 0.000 0.459 142 N N 0.288 118.970 118.700 -0.029 0.000 2.251 142 N HA 0.129 4.860 4.740 -0.015 0.000 0.217 142 N C -0.619 174.855 175.510 -0.060 0.000 1.124 142 N CA 0.069 53.089 53.050 -0.050 0.000 0.843 142 N CB 0.450 38.891 38.487 -0.075 0.000 1.024 142 N HN 0.066 nan 8.380 nan 0.000 0.501 143 K N -0.245 120.137 120.400 -0.029 0.000 1.950 143 K HA 0.652 4.963 4.320 -0.015 0.000 0.259 143 K C -0.431 176.194 176.600 0.041 0.000 1.013 143 K CA -0.625 55.662 56.287 0.001 0.000 1.147 143 K CB -0.383 32.083 32.500 -0.056 0.000 2.115 143 K HN -0.059 nan 8.250 nan 0.000 0.877 144 A N 1.522 124.371 122.820 0.047 0.000 2.524 144 A HA 0.013 4.324 4.320 -0.015 0.000 0.250 144 A C 0.268 177.862 177.584 0.016 0.000 1.078 144 A CA 0.169 52.253 52.037 0.078 0.000 0.761 144 A CB -0.006 19.056 19.000 0.104 0.000 1.012 144 A HN 0.479 nan 8.150 nan 0.000 0.500 145 Q N 1.028 120.839 119.800 0.018 0.000 2.402 145 Q HA 0.042 4.373 4.340 -0.015 0.000 0.206 145 Q C -0.331 175.636 176.000 -0.054 0.000 0.919 145 Q CA 0.928 56.715 55.803 -0.026 0.000 0.923 145 Q CB 0.372 29.104 28.738 -0.010 0.000 1.048 145 Q HN 0.914 nan 8.270 nan 0.000 0.515 146 E N 0.552 120.740 120.200 -0.021 0.000 2.272 146 E HA 0.606 4.947 4.350 -0.015 0.000 0.269 146 E C -0.911 175.641 176.600 -0.081 0.000 0.877 146 E CA -0.461 55.885 56.400 -0.090 0.000 0.755 146 E CB 2.372 32.063 29.700 -0.013 0.000 1.192 146 E HN -0.058 nan 8.360 nan 0.000 0.422 147 I N 2.304 122.730 120.570 -0.238 0.000 2.498 147 I HA 0.347 4.508 4.170 -0.015 0.000 0.290 147 I C -1.335 174.607 176.117 -0.292 0.000 1.032 147 I CA -0.801 60.456 61.300 -0.073 0.000 1.073 147 I CB 1.174 39.170 38.000 -0.006 0.000 1.251 147 I HN 0.469 nan 8.210 nan 0.000 0.426 148 Y N 5.959 126.351 120.300 0.152 0.000 2.376 148 Y HA 0.573 5.114 4.550 -0.014 0.000 0.340 148 Y C -0.177 175.805 175.900 0.136 0.000 0.965 148 Y CA -0.696 57.481 58.100 0.127 0.000 1.078 148 Y CB 1.713 40.256 38.460 0.138 0.000 1.193 148 Y HN 0.308 nan 8.280 nan 0.000 0.452 149 I N 4.380 125.078 120.570 0.212 0.000 2.312 149 I HA 0.287 4.448 4.170 -0.015 0.000 0.290 149 I C -0.658 175.541 176.117 0.136 0.000 1.008 149 I CA -0.900 60.494 61.300 0.157 0.000 1.226 149 I CB 0.917 38.967 38.000 0.083 0.000 1.371 149 I HN 0.267 nan 8.210 nan 0.000 0.468 150 V N 6.348 126.333 119.914 0.118 0.000 2.488 150 V HA 0.281 4.392 4.120 -0.015 0.000 0.277 150 V C 0.350 176.475 176.094 0.052 0.000 1.046 150 V CA -0.347 61.999 62.300 0.077 0.000 0.986 150 V CB 0.542 32.400 31.823 0.059 0.000 0.989 150 V HN 1.017 nan 8.190 nan 0.000 0.475 151 C N 2.709 122.031 119.300 0.036 0.000 3.336 151 C HA 1.036 5.487 4.460 -0.015 0.000 0.352 151 C C -0.023 174.974 174.990 0.011 0.000 1.567 151 C CA -0.084 58.950 59.018 0.027 0.000 1.328 151 C CB 1.469 29.230 27.740 0.034 0.000 1.922 151 C HN 1.029 nan 8.230 nan 0.000 0.439 152 S N -1.160 114.551 115.700 0.019 0.000 2.752 152 S HA 0.660 5.121 4.470 -0.015 0.000 0.284 152 S C 0.661 175.287 174.600 0.043 0.000 1.189 152 S CA 0.229 58.441 58.200 0.019 0.000 0.835 152 S CB 0.692 63.895 63.200 0.006 0.000 1.192 152 S HN 2.261 nan 8.310 nan 0.000 0.506 153 G N 0.570 109.408 108.800 0.063 0.000 2.535 153 G HA2 0.062 4.013 3.960 -0.015 0.000 0.218 153 G HA3 0.062 4.013 3.960 -0.015 0.000 0.218 153 G C 0.495 175.434 174.900 0.065 0.000 1.122 153 G CA 0.815 45.964 45.100 0.081 0.000 0.769 153 G HN 0.915 nan 8.290 nan 0.000 0.549 154 E N -0.408 119.823 120.200 0.052 0.000 2.345 154 E HA 0.328 4.669 4.350 -0.015 0.000 0.259 154 E C 1.188 177.815 176.600 0.046 0.000 1.117 154 E CA -0.751 55.677 56.400 0.047 0.000 0.913 154 E CB 0.745 30.470 29.700 0.041 0.000 1.057 154 E HN 0.107 nan 8.360 nan 0.000 0.432 155 M N 0.277 119.900 119.600 0.039 0.000 2.117 155 M HA -0.146 4.324 4.480 -0.015 0.000 0.262 155 M C 1.955 178.300 176.300 0.076 0.000 1.065 155 M CA 1.665 56.986 55.300 0.035 0.000 1.114 155 M CB -0.246 32.356 32.600 0.003 0.000 1.361 155 M HN 0.533 nan 8.290 nan 0.000 0.408 156 M N -0.164 119.485 119.600 0.082 0.000 2.349 156 M HA 0.033 4.504 4.480 -0.015 0.000 0.266 156 M C 2.400 178.775 176.300 0.125 0.000 1.076 156 M CA 1.133 56.516 55.300 0.138 0.000 1.126 156 M CB -1.208 31.452 32.600 0.100 0.000 1.392 156 M HN 0.326 nan 8.290 nan 0.000 0.440 157 A N 0.115 122.982 122.820 0.079 0.000 1.897 157 A HA -0.077 4.234 4.320 -0.015 0.000 0.215 157 A C 2.234 179.853 177.584 0.058 0.000 1.181 157 A CA 1.136 53.206 52.037 0.056 0.000 0.620 157 A CB -0.415 18.610 19.000 0.040 0.000 0.821 157 A HN 0.409 nan 8.150 nan 0.000 0.443 158 M N -2.186 117.456 119.600 0.070 0.000 2.132 158 M HA -0.110 4.361 4.480 -0.015 0.000 0.263 158 M C 2.221 178.582 176.300 0.102 0.000 1.065 158 M CA 1.819 57.158 55.300 0.065 0.000 1.122 158 M CB -0.456 32.173 32.600 0.049 0.000 1.365 158 M HN 0.636 nan 8.290 nan 0.000 0.411 159 Y N 0.711 121.007 120.300 -0.008 0.000 2.274 159 Y HA -0.245 4.297 4.550 -0.013 0.000 0.290 159 Y C 2.327 178.221 175.900 -0.009 0.000 1.145 159 Y CA 1.268 59.363 58.100 -0.009 0.000 1.203 159 Y CB -0.005 38.452 38.460 -0.005 0.000 0.984 159 Y HN 0.199 nan 8.280 nan 0.000 0.533 160 A N 0.469 123.239 122.820 -0.082 0.000 1.898 160 A HA -0.112 4.199 4.320 -0.015 0.000 0.216 160 A C 2.359 179.873 177.584 -0.115 0.000 1.181 160 A CA 1.523 53.468 52.037 -0.154 0.000 0.620 160 A CB -1.377 17.591 19.000 -0.053 0.000 0.819 160 A HN 0.588 nan 8.150 nan 0.000 0.442 161 A N 0.340 123.132 122.820 -0.046 0.000 1.908 161 A HA -0.239 4.072 4.320 -0.015 0.000 0.218 161 A C 1.984 179.535 177.584 -0.056 0.000 1.181 161 A CA 2.205 54.223 52.037 -0.032 0.000 0.627 161 A CB -0.727 18.274 19.000 0.001 0.000 0.818 161 A HN 0.595 nan 8.150 nan 0.000 0.445 162 N N 0.182 118.850 118.700 -0.053 0.000 2.188 162 N HA -0.101 4.630 4.740 -0.015 0.000 0.184 162 N C 1.533 176.983 175.510 -0.099 0.000 1.018 162 N CA 1.803 54.823 53.050 -0.050 0.000 0.858 162 N CB -0.435 38.056 38.487 0.006 0.000 0.989 162 N HN 0.599 nan 8.380 nan 0.000 0.426 163 N N -0.330 118.258 118.700 -0.187 0.000 2.300 163 N HA 0.014 4.745 4.740 -0.015 0.000 0.179 163 N C 1.594 177.003 175.510 -0.168 0.000 1.016 163 N CA 0.573 53.498 53.050 -0.209 0.000 0.876 163 N CB 0.187 38.459 38.487 -0.358 0.000 0.979 163 N HN 0.295 nan 8.380 nan 0.000 0.432 164 I N 0.915 121.383 120.570 -0.169 0.000 2.226 164 I HA -0.221 3.940 4.170 -0.015 0.000 0.245 164 I C 2.144 178.157 176.117 -0.175 0.000 1.100 164 I CA 0.929 62.111 61.300 -0.196 0.000 1.374 164 I CB -0.137 37.755 38.000 -0.181 0.000 1.057 164 I HN 0.011 nan 8.210 nan 0.000 0.413 165 S N 0.392 116.018 115.700 -0.123 0.000 2.399 165 S HA -0.176 4.285 4.470 -0.015 0.000 0.231 165 S C 1.915 176.470 174.600 -0.074 0.000 1.022 165 S CA 1.216 59.359 58.200 -0.094 0.000 0.983 165 S CB -0.156 63.006 63.200 -0.064 0.000 0.803 165 S HN 0.378 nan 8.310 nan 0.000 0.480 166 K N 0.665 121.021 120.400 -0.074 0.000 2.097 166 K HA -0.000 4.311 4.320 -0.015 0.000 0.205 166 K C 2.337 178.910 176.600 -0.046 0.000 1.050 166 K CA 1.037 57.294 56.287 -0.050 0.000 0.938 166 K CB -0.420 32.048 32.500 -0.053 0.000 0.718 166 K HN 0.396 nan 8.250 nan 0.000 0.442 167 G N 0.994 109.747 108.800 -0.078 0.000 2.443 167 G HA2 -0.172 3.779 3.960 -0.015 0.000 0.219 167 G HA3 -0.172 3.779 3.960 -0.015 0.000 0.219 167 G C 1.422 176.295 174.900 -0.046 0.000 1.131 167 G CA 0.452 45.508 45.100 -0.072 0.000 0.775 167 G HN 0.136 nan 8.290 nan 0.000 0.547 168 I N 1.004 121.530 120.570 -0.074 0.000 2.406 168 I HA -0.089 4.072 4.170 -0.015 0.000 0.249 168 I C 2.850 179.008 176.117 0.069 0.000 1.122 168 I CA 0.810 62.072 61.300 -0.063 0.000 1.431 168 I CB -0.194 37.723 38.000 -0.138 0.000 1.087 168 I HN 0.149 nan 8.210 nan 0.000 0.424 169 V N -1.230 118.722 119.914 0.064 0.000 2.515 169 V HA -0.136 3.975 4.120 -0.015 0.000 0.250 169 V C 1.713 177.899 176.094 0.154 0.000 1.058 169 V CA 1.342 63.718 62.300 0.127 0.000 1.064 169 V CB -0.685 31.167 31.823 0.049 0.000 0.675 169 V HN 0.297 nan 8.190 nan 0.000 0.461 170 K N 1.291 121.744 120.400 0.089 0.000 3.101 170 K HA 0.210 4.521 4.320 -0.015 0.000 0.229 170 K C -0.193 176.444 176.600 0.062 0.000 1.232 170 K CA -0.694 55.611 56.287 0.031 0.000 1.210 170 K CB -0.128 32.372 32.500 0.000 0.000 1.284 170 K HN 0.757 nan 8.250 nan 0.000 0.448 171 Y N -1.507 118.765 120.300 -0.047 0.000 2.346 171 Y HA 0.380 4.924 4.550 -0.011 0.000 0.330 171 Y C 1.125 177.005 175.900 -0.032 0.000 1.178 171 Y CA -0.635 57.438 58.100 -0.044 0.000 1.331 171 Y CB 0.579 39.011 38.460 -0.047 0.000 1.253 171 Y HN 0.090 nan 8.280 nan 0.000 0.529 172 A N 3.159 125.925 122.820 -0.090 0.000 2.067 172 A HA -0.319 3.992 4.320 -0.015 0.000 0.218 172 A C 0.761 178.170 177.584 -0.291 0.000 1.395 172 A CA 2.389 54.334 52.037 -0.154 0.000 0.821 172 A CB -1.303 17.657 19.000 -0.067 0.000 0.822 172 A HN 0.960 nan 8.150 nan 0.000 0.502 173 N N -2.313 116.206 118.700 -0.302 0.000 2.457 173 N HA 0.365 5.096 4.740 -0.015 0.000 0.290 173 N C -0.721 174.536 175.510 -0.421 0.000 1.232 173 N CA 0.150 53.021 53.050 -0.300 0.000 0.852 173 N CB 1.754 40.155 38.487 -0.144 0.000 1.313 173 N HN 0.141 nan 8.380 nan 0.000 0.522 174 S N 0.243 115.774 115.700 -0.283 0.000 3.355 174 S HA 0.286 4.747 4.470 -0.015 0.000 0.293 174 S C 0.521 175.148 174.600 0.045 0.000 1.197 174 S CA 0.131 58.256 58.200 -0.125 0.000 1.117 174 S CB -1.441 61.730 63.200 -0.048 0.000 1.587 174 S HN 0.610 nan 8.310 nan 0.000 0.536 175 G N 1.255 110.177 108.800 0.203 0.000 3.223 175 G HA2 0.408 4.359 3.960 -0.015 0.000 0.198 175 G HA3 0.408 4.359 3.960 -0.015 0.000 0.198 175 G C -0.178 174.871 174.900 0.249 0.000 1.980 175 G CA -0.263 44.965 45.100 0.212 0.000 0.828 175 G HN 0.547 nan 8.290 nan 0.000 0.680 176 S N -0.419 115.390 115.700 0.181 0.000 2.835 176 S HA 0.281 4.742 4.470 -0.015 0.000 0.140 176 S C -0.943 173.544 174.600 -0.188 0.000 1.131 176 S CA -0.334 57.855 58.200 -0.018 0.000 1.110 176 S CB 0.133 63.336 63.200 0.005 0.000 1.683 176 S HN 1.170 nan 8.310 nan 0.000 0.473 177 V N 2.020 121.625 119.914 -0.514 0.000 2.370 177 V HA 0.792 4.903 4.120 -0.015 0.000 0.283 177 V C -0.272 175.510 176.094 -0.520 0.000 1.023 177 V CA -0.387 61.652 62.300 -0.436 0.000 0.857 177 V CB 1.261 32.871 31.823 -0.354 0.000 0.985 177 V HN 0.560 nan 8.190 nan 0.000 0.443 178 R N 3.823 124.143 120.500 -0.299 0.000 2.950 178 R HA 0.699 5.030 4.340 -0.015 0.000 0.253 178 R C -1.599 174.567 176.300 -0.223 0.000 1.168 178 R CA -1.112 54.836 56.100 -0.254 0.000 1.014 178 R CB 2.005 32.195 30.300 -0.183 0.000 1.228 178 R HN 0.679 nan 8.270 nan 0.000 0.487 179 L N 0.561 121.665 121.223 -0.198 0.000 2.298 179 L HA 0.420 4.751 4.340 -0.015 0.000 0.284 179 L C 0.629 177.349 176.870 -0.250 0.000 1.013 179 L CA 0.317 55.028 54.840 -0.215 0.000 0.824 179 L CB 1.514 43.487 42.059 -0.142 0.000 1.221 179 L HN 0.842 nan 8.230 nan 0.000 0.418 180 G N 2.754 111.262 108.800 -0.486 0.000 2.603 180 G HA2 0.485 4.436 3.960 -0.015 0.000 0.214 180 G HA3 0.485 4.436 3.960 -0.015 0.000 0.214 180 G C 0.491 175.284 174.900 -0.179 0.000 1.140 180 G CA 0.569 45.361 45.100 -0.514 0.000 0.800 180 G HN 1.147 nan 8.290 nan 0.000 0.533 181 G N -1.220 107.513 108.800 -0.111 0.000 2.352 181 G HA2 0.353 4.304 3.960 -0.015 0.000 0.302 181 G HA3 0.353 4.304 3.960 -0.015 0.000 0.302 181 G C -2.206 172.799 174.900 0.174 0.000 1.370 181 G CA -0.953 44.223 45.100 0.126 0.000 0.918 181 G HN 0.252 nan 8.290 nan 0.000 0.610 182 L N 0.837 122.155 121.223 0.159 0.000 2.294 182 L HA 0.577 4.908 4.340 -0.015 0.000 0.283 182 L C 0.363 177.323 176.870 0.150 0.000 1.015 182 L CA -0.642 54.280 54.840 0.136 0.000 0.831 182 L CB 1.148 43.259 42.059 0.086 0.000 1.217 182 L HN 0.475 nan 8.230 nan 0.000 0.420 183 I N 3.130 123.792 120.570 0.154 0.000 2.322 183 I HA 0.124 4.285 4.170 -0.015 0.000 0.292 183 I C 0.232 176.382 176.117 0.055 0.000 1.060 183 I CA -0.223 61.147 61.300 0.117 0.000 1.309 183 I CB 0.848 38.916 38.000 0.113 0.000 1.415 183 I HN 0.583 nan 8.210 nan 0.000 0.492 184 C N 7.549 126.857 119.300 0.013 0.000 2.349 184 C HA 0.279 4.730 4.460 -0.015 0.000 0.348 184 C C 0.387 175.239 174.990 -0.230 0.000 1.223 184 C CA -0.563 58.417 59.018 -0.063 0.000 1.746 184 C CB -0.677 27.064 27.740 0.002 0.000 2.360 184 C HN 0.715 nan 8.230 nan 0.000 0.533 185 N N 4.098 122.698 118.700 -0.166 0.000 2.437 185 N HA 0.157 4.888 4.740 -0.015 0.000 0.243 185 N C 0.038 175.394 175.510 -0.257 0.000 1.041 185 N CA 0.433 53.359 53.050 -0.207 0.000 0.940 185 N CB 1.388 39.827 38.487 -0.081 0.000 1.133 185 N HN 0.853 nan 8.380 nan 0.000 0.506 186 S N 2.672 118.090 115.700 -0.469 0.000 2.550 186 S HA 0.012 4.473 4.470 -0.015 0.000 0.285 186 S C 1.139 175.672 174.600 -0.112 0.000 1.326 186 S CA 0.480 58.459 58.200 -0.368 0.000 1.037 186 S CB 0.523 63.473 63.200 -0.415 0.000 0.838 186 S HN 0.782 nan 8.310 nan 0.000 0.519 187 R N 1.784 122.276 120.500 -0.013 0.000 2.570 187 R HA 0.124 4.455 4.340 -0.015 0.000 0.203 187 R C 0.331 176.669 176.300 0.063 0.000 0.968 187 R CA 0.151 56.265 56.100 0.023 0.000 1.514 187 R CB -0.398 29.912 30.300 0.016 0.000 1.719 187 R HN 0.678 nan 8.270 nan 0.000 0.503 188 N N -0.923 117.843 118.700 0.111 0.000 2.262 188 N HA 0.266 4.997 4.740 -0.015 0.000 0.145 188 N C 0.287 175.869 175.510 0.120 0.000 1.399 188 N CA 0.997 54.111 53.050 0.107 0.000 1.086 188 N CB 0.682 39.239 38.487 0.116 0.000 1.203 188 N HN 0.131 nan 8.380 nan 0.000 0.365 189 T N -2.803 111.824 114.554 0.123 0.000 2.631 189 T HA 0.222 4.563 4.350 -0.015 0.000 0.217 189 T C -0.870 173.818 174.700 -0.020 0.000 0.958 189 T CA -0.444 61.695 62.100 0.064 0.000 1.308 189 T CB -0.149 68.728 68.868 0.015 0.000 1.866 189 T HN 0.073 nan 8.240 nan 0.000 0.429 190 D N -0.313 120.039 120.400 -0.081 0.000 2.460 190 D HA 0.393 5.024 4.640 -0.015 0.000 0.229 190 D C 1.356 177.601 176.300 -0.090 0.000 1.170 190 D CA -0.112 53.796 54.000 -0.153 0.000 0.827 190 D CB 0.171 40.883 40.800 -0.146 0.000 0.973 190 D HN 0.359 nan 8.370 nan 0.000 0.496 191 R N -0.438 120.046 120.500 -0.027 0.000 2.369 191 R HA 0.205 4.536 4.340 -0.015 0.000 0.210 191 R C 1.692 178.111 176.300 0.198 0.000 0.881 191 R CA 0.242 56.344 56.100 0.004 0.000 1.031 191 R CB 0.198 30.435 30.300 -0.105 0.000 1.184 191 R HN 0.067 nan 8.270 nan 0.000 0.581 192 E N 0.844 121.155 120.200 0.184 0.000 2.106 192 E HA -0.195 4.146 4.350 -0.015 0.000 0.192 192 E C 0.757 177.517 176.600 0.267 0.000 0.984 192 E CA 1.631 58.187 56.400 0.261 0.000 0.806 192 E CB 0.082 29.948 29.700 0.277 0.000 0.750 192 E HN 0.445 nan 8.360 nan 0.000 0.458 193 D N 0.452 120.962 120.400 0.183 0.000 2.178 193 D HA -0.207 4.424 4.640 -0.015 0.000 0.202 193 D C 1.382 177.748 176.300 0.110 0.000 0.974 193 D CA 1.010 55.090 54.000 0.132 0.000 0.841 193 D CB -0.503 40.136 40.800 -0.269 0.000 0.953 193 D HN 0.330 nan 8.370 nan 0.000 0.478 194 E N -0.442 119.844 120.200 0.143 0.000 2.274 194 E HA -0.062 4.279 4.350 -0.015 0.000 0.194 194 E C 1.973 178.680 176.600 0.178 0.000 0.996 194 E CA 0.073 56.593 56.400 0.200 0.000 0.840 194 E CB 0.001 29.871 29.700 0.283 0.000 0.772 194 E HN 0.163 nan 8.360 nan 0.000 0.491 195 L N 0.877 122.186 121.223 0.144 0.000 2.072 195 L HA -0.113 4.218 4.340 -0.015 0.000 0.205 195 L C 1.871 178.662 176.870 -0.132 0.000 1.079 195 L CA 1.349 56.023 54.840 -0.277 0.000 0.752 195 L CB -0.091 41.855 42.059 -0.189 0.000 0.906 195 L HN 0.076 nan 8.230 nan 0.000 0.436 196 I N -0.605 119.970 120.570 0.008 0.000 2.439 196 I HA -0.203 3.958 4.170 -0.015 0.000 0.251 196 I C 2.570 178.701 176.117 0.024 0.000 1.139 196 I CA 1.147 62.464 61.300 0.027 0.000 1.438 196 I CB -0.969 37.084 38.000 0.088 0.000 1.085 196 I HN 0.246 nan 8.210 nan 0.000 0.427 197 I N 1.183 121.775 120.570 0.037 0.000 2.202 197 I HA -0.251 3.910 4.170 -0.015 0.000 0.242 197 I C 2.729 178.849 176.117 0.004 0.000 1.091 197 I CA 1.338 62.658 61.300 0.033 0.000 1.368 197 I CB -0.369 37.658 38.000 0.045 0.000 1.058 197 I HN 0.112 nan 8.210 nan 0.000 0.410 198 A N 0.522 123.325 122.820 -0.029 0.000 1.972 198 A HA -0.221 4.090 4.320 -0.015 0.000 0.219 198 A C 2.230 179.777 177.584 -0.062 0.000 1.169 198 A CA 1.552 53.554 52.037 -0.058 0.000 0.635 198 A CB -0.683 18.234 19.000 -0.139 0.000 0.810 198 A HN 0.409 nan 8.150 nan 0.000 0.446 199 L N -0.540 120.643 121.223 -0.067 0.000 2.072 199 L HA 0.077 4.408 4.340 -0.015 0.000 0.205 199 L C 2.634 179.493 176.870 -0.017 0.000 1.079 199 L CA 2.010 56.822 54.840 -0.045 0.000 0.752 199 L CB -0.789 41.246 42.059 -0.040 0.000 0.906 199 L HN 0.305 nan 8.230 nan 0.000 0.436 200 A N -0.133 122.685 122.820 -0.003 0.000 1.883 200 A HA -0.230 4.081 4.320 -0.015 0.000 0.217 200 A C 2.094 179.683 177.584 0.008 0.000 1.186 200 A CA 1.951 53.994 52.037 0.011 0.000 0.624 200 A CB -0.859 18.159 19.000 0.029 0.000 0.822 200 A HN 0.608 nan 8.150 nan 0.000 0.444 201 N N 0.028 118.732 118.700 0.006 0.000 2.166 201 N HA -0.126 4.605 4.740 -0.015 0.000 0.186 201 N C 1.588 177.099 175.510 0.001 0.000 1.019 201 N CA 1.494 54.548 53.050 0.007 0.000 0.856 201 N CB -0.334 38.158 38.487 0.008 0.000 0.993 201 N HN 0.575 nan 8.380 nan 0.000 0.426 202 K N 0.506 120.903 120.400 -0.006 0.000 2.148 202 K HA 0.040 4.351 4.320 -0.015 0.000 0.204 202 K C 1.727 178.324 176.600 -0.005 0.000 1.050 202 K CA 0.624 56.907 56.287 -0.007 0.000 0.942 202 K CB -0.009 32.482 32.500 -0.014 0.000 0.724 202 K HN 0.166 nan 8.250 nan 0.000 0.446 203 L N -0.528 120.692 121.223 -0.006 0.000 2.558 203 L HA 0.107 4.438 4.340 -0.015 0.000 0.225 203 L C 1.097 177.963 176.870 -0.007 0.000 1.128 203 L CA 0.351 55.187 54.840 -0.007 0.000 0.868 203 L CB 0.078 42.131 42.059 -0.010 0.000 1.006 203 L HN 0.414 nan 8.230 nan 0.000 0.454 204 G N 0.338 109.137 108.800 -0.002 0.000 2.143 204 G HA2 -0.268 3.683 3.960 -0.015 0.000 0.249 204 G HA3 -0.268 3.683 3.960 -0.015 0.000 0.249 204 G C 0.308 175.209 174.900 0.001 0.000 0.981 204 G CA 0.414 45.514 45.100 0.000 0.000 0.665 204 G HN 0.358 nan 8.290 nan 0.000 0.528 205 T N -1.581 112.976 114.554 0.005 0.000 2.855 205 T HA 0.753 5.094 4.350 -0.015 0.000 0.275 205 T C 0.073 174.791 174.700 0.031 0.000 1.022 205 T CA 0.020 62.127 62.100 0.012 0.000 0.977 205 T CB 1.448 70.320 68.868 0.008 0.000 1.559 205 T HN 0.889 nan 8.240 nan 0.000 0.600 206 Q N -0.467 119.363 119.800 0.050 0.000 2.458 206 Q HA 0.611 4.942 4.340 -0.015 0.000 0.282 206 Q C -1.188 174.864 176.000 0.087 0.000 1.106 206 Q CA -1.113 54.731 55.803 0.068 0.000 0.814 206 Q CB 2.131 30.917 28.738 0.080 0.000 1.425 206 Q HN 0.690 nan 8.270 nan 0.000 0.437 207 M N 3.160 122.815 119.600 0.092 0.000 2.111 207 M HA 0.258 4.729 4.480 -0.015 0.000 0.351 207 M C -0.317 176.064 176.300 0.136 0.000 1.214 207 M CA -0.246 55.122 55.300 0.113 0.000 1.120 207 M CB 0.423 33.088 32.600 0.108 0.000 1.443 207 M HN 0.981 nan 8.290 nan 0.000 0.429 208 I N 3.147 123.818 120.570 0.167 0.000 2.614 208 I HA -0.118 4.043 4.170 -0.015 0.000 0.258 208 I C -0.227 176.031 176.117 0.234 0.000 1.189 208 I CA 1.073 62.484 61.300 0.185 0.000 1.462 208 I CB 0.053 38.184 38.000 0.218 0.000 1.092 208 I HN 0.774 nan 8.210 nan 0.000 0.442 209 H N -1.767 117.358 119.070 0.092 0.000 3.114 209 H HA 0.192 4.738 4.556 -0.015 0.000 0.325 209 H C -1.563 173.836 175.328 0.118 0.000 1.206 209 H CA -0.938 55.163 56.048 0.088 0.000 1.316 209 H CB 0.849 30.633 29.762 0.036 0.000 1.981 209 H HN -0.082 nan 8.280 nan 0.000 0.527 210 F N 5.509 125.143 119.950 -0.526 0.000 2.371 210 F HA 0.514 5.032 4.527 -0.015 0.000 0.363 210 F C -0.967 174.588 175.800 -0.408 0.000 1.122 210 F CA -0.509 57.288 58.000 -0.337 0.000 1.129 210 F CB 0.469 39.319 39.000 -0.251 0.000 1.173 210 F HN 0.305 nan 8.300 nan 0.000 0.489 211 V N 9.000 128.630 119.914 -0.473 0.000 2.385 211 V HA 0.260 4.371 4.120 -0.015 0.000 0.269 211 V C -1.963 173.879 176.094 -0.420 0.000 1.043 211 V CA -1.716 60.405 62.300 -0.298 0.000 0.906 211 V CB 0.633 32.375 31.823 -0.136 0.000 0.995 211 V HN 0.647 nan 8.190 nan 0.000 0.467 212 P HA 0.195 nan 4.420 nan 0.000 0.272 212 P C -0.474 176.771 177.300 -0.093 0.000 1.230 212 P CA -0.503 62.543 63.100 -0.089 0.000 0.788 212 P CB 0.555 32.274 31.700 0.032 0.000 0.949 213 R N 2.075 122.552 120.500 -0.039 0.000 2.196 213 R HA 0.306 4.637 4.340 -0.015 0.000 0.340 213 R C -0.857 175.448 176.300 0.007 0.000 1.043 213 R CA -0.092 55.997 56.100 -0.018 0.000 0.883 213 R CB -0.035 30.261 30.300 -0.008 0.000 1.078 213 R HN 0.397 nan 8.270 nan 0.000 0.462 214 D N 2.327 122.736 120.400 0.014 0.000 2.879 214 D HA 0.151 4.782 4.640 -0.015 0.000 0.236 214 D C -0.016 176.305 176.300 0.035 0.000 1.171 214 D CA -0.564 53.452 54.000 0.026 0.000 0.868 214 D CB 1.633 42.447 40.800 0.024 0.000 1.598 214 D HN 0.589 nan 8.370 nan 0.000 0.497 215 N N 0.922 119.641 118.700 0.032 0.000 2.381 215 N HA -0.103 4.628 4.740 -0.015 0.000 0.182 215 N C 1.827 177.363 175.510 0.043 0.000 1.025 215 N CA 0.859 53.927 53.050 0.030 0.000 0.888 215 N CB 0.388 38.891 38.487 0.025 0.000 0.965 215 N HN 0.272 nan 8.380 nan 0.000 0.438 216 V N -0.525 119.432 119.914 0.072 0.000 2.527 216 V HA -0.221 3.890 4.120 -0.015 0.000 0.255 216 V C 2.139 178.288 176.094 0.092 0.000 1.081 216 V CA 1.326 63.699 62.300 0.121 0.000 1.092 216 V CB -1.060 30.855 31.823 0.152 0.000 0.673 216 V HN 0.110 nan 8.190 nan 0.000 0.470 217 V N 0.029 119.985 119.914 0.070 0.000 2.295 217 V HA -0.311 3.800 4.120 -0.015 0.000 0.246 217 V C 2.689 178.774 176.094 -0.015 0.000 1.049 217 V CA 2.460 64.787 62.300 0.045 0.000 1.024 217 V CB -0.716 31.145 31.823 0.063 0.000 0.648 217 V HN 0.518 nan 8.190 nan 0.000 0.447 218 Q N -0.643 119.146 119.800 -0.019 0.000 2.172 218 Q HA -0.090 4.241 4.340 -0.015 0.000 0.200 218 Q C 2.404 178.345 176.000 -0.099 0.000 0.964 218 Q CA 1.240 57.013 55.803 -0.049 0.000 0.855 218 Q CB -0.217 28.503 28.738 -0.030 0.000 0.918 218 Q HN 0.532 nan 8.270 nan 0.000 0.444 219 R N -0.267 120.168 120.500 -0.108 0.000 2.092 219 R HA -0.045 4.286 4.340 -0.015 0.000 0.231 219 R C 2.125 178.093 176.300 -0.554 0.000 1.119 219 R CA 1.176 57.138 56.100 -0.230 0.000 0.970 219 R CB -0.283 29.957 30.300 -0.100 0.000 0.864 219 R HN 0.222 nan 8.270 nan 0.000 0.440 220 A N 1.796 124.338 122.820 -0.464 0.000 1.897 220 A HA -0.169 4.142 4.320 -0.015 0.000 0.215 220 A C 1.937 179.343 177.584 -0.296 0.000 1.181 220 A CA 1.377 53.110 52.037 -0.505 0.000 0.620 220 A CB -0.244 18.699 19.000 -0.094 0.000 0.821 220 A HN 0.513 nan 8.150 nan 0.000 0.443 221 E N 0.650 120.738 120.200 -0.187 0.000 2.371 221 E HA -0.028 4.313 4.350 -0.015 0.000 0.194 221 E C 1.726 178.254 176.600 -0.120 0.000 1.012 221 E CA 0.796 57.119 56.400 -0.129 0.000 0.860 221 E CB -0.553 29.091 29.700 -0.093 0.000 0.811 221 E HN 0.772 nan 8.360 nan 0.000 0.502 222 I N -1.051 119.434 120.570 -0.142 0.000 2.676 222 I HA -0.050 4.111 4.170 -0.015 0.000 0.259 222 I C 1.776 177.822 176.117 -0.119 0.000 1.194 222 I CA 0.618 61.850 61.300 -0.112 0.000 1.473 222 I CB -0.203 37.733 38.000 -0.106 0.000 1.096 222 I HN -0.088 nan 8.210 nan 0.000 0.443 223 R N 1.316 121.710 120.500 -0.177 0.000 2.388 223 R HA 0.273 4.604 4.340 -0.015 0.000 0.247 223 R C 0.014 176.258 176.300 -0.094 0.000 0.931 223 R CA -0.223 55.783 56.100 -0.157 0.000 1.082 223 R CB 0.070 30.209 30.300 -0.268 0.000 1.135 223 R HN 0.276 nan 8.270 nan 0.000 0.525 224 R N 0.350 120.808 120.500 -0.071 0.000 3.416 224 R HA -0.197 4.134 4.340 -0.015 0.000 0.263 224 R C -0.613 175.721 176.300 0.057 0.000 1.053 224 R CA 0.822 56.916 56.100 -0.010 0.000 0.705 224 R CB -1.543 28.777 30.300 0.032 0.000 1.124 224 R HN 0.254 nan 8.270 nan 0.000 0.444 225 M N -1.295 118.297 119.600 -0.013 0.000 2.704 225 M HA 0.312 4.783 4.480 -0.015 0.000 0.284 225 M C 0.620 176.875 176.300 -0.075 0.000 1.275 225 M CA -0.865 54.439 55.300 0.006 0.000 0.811 225 M CB 2.276 34.886 32.600 0.017 0.000 1.741 225 M HN 0.141 nan 8.290 nan 0.000 0.458 226 T N -1.613 112.865 114.554 -0.127 0.000 2.874 226 T HA 0.352 4.693 4.350 -0.015 0.000 0.281 226 T C 0.893 175.537 174.700 -0.094 0.000 0.994 226 T CA -0.913 61.082 62.100 -0.174 0.000 1.015 226 T CB 0.875 69.579 68.868 -0.272 0.000 1.028 226 T HN 0.387 nan 8.240 nan 0.000 0.523 227 V N 1.005 120.887 119.914 -0.052 0.000 2.515 227 V HA -0.071 4.040 4.120 -0.015 0.000 0.250 227 V C 2.460 178.566 176.094 0.020 0.000 1.058 227 V CA 1.093 63.438 62.300 0.075 0.000 1.064 227 V CB -0.962 30.969 31.823 0.180 0.000 0.675 227 V HN 0.775 nan 8.190 nan 0.000 0.461 228 I N 0.095 120.630 120.570 -0.058 0.000 2.286 228 I HA -0.200 3.961 4.170 -0.015 0.000 0.248 228 I C 2.451 178.470 176.117 -0.162 0.000 1.115 228 I CA 1.644 62.899 61.300 -0.074 0.000 1.392 228 I CB -0.333 37.624 38.000 -0.072 0.000 1.065 228 I HN 0.389 nan 8.210 nan 0.000 0.418 229 E N -0.692 119.309 120.200 -0.331 0.000 2.042 229 E HA -0.231 4.110 4.350 -0.015 0.000 0.189 229 E C 2.362 178.908 176.600 -0.091 0.000 0.974 229 E CA 0.626 56.820 56.400 -0.343 0.000 0.806 229 E CB -0.251 29.124 29.700 -0.542 0.000 0.769 229 E HN 0.523 nan 8.360 nan 0.000 0.451 230 Y N 0.507 120.720 120.300 -0.144 0.000 2.181 230 Y HA -0.151 4.390 4.550 -0.015 0.000 0.288 230 Y C 0.437 176.305 175.900 -0.053 0.000 1.146 230 Y CA 1.516 59.566 58.100 -0.084 0.000 1.164 230 Y CB 0.525 38.943 38.460 -0.070 0.000 0.982 230 Y HN -0.065 nan 8.280 nan 0.000 0.515 231 D N -1.128 119.143 120.400 -0.215 0.000 2.472 231 D HA 0.228 4.859 4.640 -0.015 0.000 0.248 231 D C -2.343 173.891 176.300 -0.110 0.000 1.271 231 D CA -2.057 51.768 54.000 -0.292 0.000 0.888 231 D CB 1.217 41.805 40.800 -0.354 0.000 1.337 231 D HN -0.006 nan 8.370 nan 0.000 0.526 232 P HA -0.060 nan 4.420 nan 0.000 0.220 232 P C 0.947 178.234 177.300 -0.022 0.000 1.148 232 P CA 0.835 63.916 63.100 -0.031 0.000 0.803 232 P CB 0.386 32.077 31.700 -0.016 0.000 0.782 233 K N -0.949 119.426 120.400 -0.041 0.000 2.393 233 K HA 0.260 4.571 4.320 -0.015 0.000 0.193 233 K C 0.971 177.557 176.600 -0.024 0.000 1.026 233 K CA -0.031 56.238 56.287 -0.030 0.000 1.064 233 K CB 0.039 32.516 32.500 -0.038 0.000 0.833 233 K HN 0.068 nan 8.250 nan 0.000 0.521 234 A N 1.979 124.784 122.820 -0.024 0.000 2.466 234 A HA -0.013 4.298 4.320 -0.015 0.000 0.238 234 A C 1.306 178.890 177.584 -0.000 0.000 1.074 234 A CA 0.037 52.069 52.037 -0.009 0.000 0.774 234 A CB 0.377 19.382 19.000 0.009 0.000 1.015 234 A HN 0.184 nan 8.150 nan 0.000 0.498 235 K N 0.011 120.411 120.400 -0.001 0.000 2.209 235 K HA -0.186 4.125 4.320 -0.015 0.000 0.204 235 K C 1.868 178.456 176.600 -0.020 0.000 1.048 235 K CA 1.813 58.097 56.287 -0.005 0.000 0.940 235 K CB -0.015 32.484 32.500 -0.001 0.000 0.729 235 K HN 0.768 nan 8.250 nan 0.000 0.451 236 Q N 0.258 120.045 119.800 -0.022 0.000 2.172 236 Q HA -0.019 4.312 4.340 -0.015 0.000 0.200 236 Q C 1.635 177.590 176.000 -0.075 0.000 0.964 236 Q CA 1.560 57.315 55.803 -0.080 0.000 0.855 236 Q CB -0.144 28.588 28.738 -0.010 0.000 0.918 236 Q HN 0.374 nan 8.270 nan 0.000 0.444 237 A N 0.476 123.321 122.820 0.042 0.000 1.902 237 A HA -0.182 4.129 4.320 -0.015 0.000 0.217 237 A C 1.767 179.379 177.584 0.047 0.000 1.181 237 A CA 1.729 53.827 52.037 0.101 0.000 0.623 237 A CB -0.643 18.392 19.000 0.059 0.000 0.818 237 A HN 0.437 nan 8.150 nan 0.000 0.443 238 D N -0.490 119.910 120.400 0.001 0.000 2.310 238 D HA -0.084 4.547 4.640 -0.015 0.000 0.212 238 D C 1.582 177.854 176.300 -0.047 0.000 0.965 238 D CA 0.671 54.663 54.000 -0.012 0.000 0.879 238 D CB -0.019 40.779 40.800 -0.005 0.000 0.921 238 D HN 0.445 nan 8.370 nan 0.000 0.510 239 E N -0.000 120.136 120.200 -0.107 0.000 2.076 239 E HA -0.101 4.240 4.350 -0.015 0.000 0.190 239 E C 1.855 178.273 176.600 -0.302 0.000 0.979 239 E CA 0.590 56.900 56.400 -0.150 0.000 0.807 239 E CB -0.280 29.268 29.700 -0.252 0.000 0.761 239 E HN 0.446 nan 8.360 nan 0.000 0.454 240 Y N 0.871 121.128 120.300 -0.072 0.000 2.395 240 Y HA 0.038 4.579 4.550 -0.015 0.000 0.293 240 Y C 2.331 178.136 175.900 -0.159 0.000 1.123 240 Y CA 0.566 58.587 58.100 -0.130 0.000 1.227 240 Y CB -0.145 38.254 38.460 -0.102 0.000 1.012 240 Y HN -0.053 nan 8.280 nan 0.000 0.552 241 R N -0.430 120.072 120.500 0.003 0.000 2.148 241 R HA -0.019 4.312 4.340 -0.015 0.000 0.223 241 R C 2.336 178.580 176.300 -0.093 0.000 1.088 241 R CA 0.932 57.012 56.100 -0.032 0.000 0.985 241 R CB -0.303 29.992 30.300 -0.009 0.000 0.880 241 R HN 0.272 nan 8.270 nan 0.000 0.451 242 A N 0.941 123.661 122.820 -0.168 0.000 1.970 242 A HA -0.070 4.241 4.320 -0.015 0.000 0.216 242 A C 1.985 179.354 177.584 -0.358 0.000 1.170 242 A CA 0.564 52.470 52.037 -0.218 0.000 0.645 242 A CB -0.200 18.683 19.000 -0.195 0.000 0.816 242 A HN 0.212 nan 8.150 nan 0.000 0.447 243 L N -0.058 120.846 121.223 -0.531 0.000 2.056 243 L HA 0.004 4.335 4.340 -0.015 0.000 0.207 243 L C 2.572 179.318 176.870 -0.207 0.000 1.078 243 L CA 2.183 56.790 54.840 -0.388 0.000 0.749 243 L CB -0.828 41.068 42.059 -0.272 0.000 0.901 243 L HN 0.303 nan 8.230 nan 0.000 0.433 244 A N -0.305 122.413 122.820 -0.170 0.000 1.908 244 A HA -0.222 4.089 4.320 -0.015 0.000 0.218 244 A C 2.450 179.974 177.584 -0.100 0.000 1.181 244 A CA 1.851 53.796 52.037 -0.152 0.000 0.627 244 A CB -0.574 18.355 19.000 -0.118 0.000 0.818 244 A HN 0.512 nan 8.150 nan 0.000 0.445 245 R N -0.487 119.971 120.500 -0.071 0.000 2.081 245 R HA -0.090 4.241 4.340 -0.015 0.000 0.235 245 R C 2.210 178.505 176.300 -0.008 0.000 1.131 245 R CA 1.607 57.692 56.100 -0.024 0.000 0.960 245 R CB -0.266 30.023 30.300 -0.018 0.000 0.856 245 R HN 0.483 nan 8.270 nan 0.000 0.436 246 K N 0.132 120.512 120.400 -0.033 0.000 2.148 246 K HA -0.074 4.237 4.320 -0.015 0.000 0.204 246 K C 1.982 178.596 176.600 0.024 0.000 1.050 246 K CA 0.972 57.264 56.287 0.008 0.000 0.942 246 K CB 0.097 32.603 32.500 0.010 0.000 0.724 246 K HN 0.018 nan 8.250 nan 0.000 0.446 247 V N 0.548 120.437 119.914 -0.042 0.000 2.407 247 V HA -0.171 3.940 4.120 -0.015 0.000 0.245 247 V C 2.125 178.274 176.094 0.092 0.000 1.041 247 V CA 1.180 63.450 62.300 -0.049 0.000 1.040 247 V CB 0.004 31.676 31.823 -0.252 0.000 0.671 247 V HN 0.056 nan 8.190 nan 0.000 0.455 248 V N 0.360 120.326 119.914 0.086 0.000 2.490 248 V HA -0.223 3.888 4.120 -0.015 0.000 0.250 248 V C 1.846 178.050 176.094 0.184 0.000 1.061 248 V CA 2.086 64.521 62.300 0.224 0.000 1.064 248 V CB -0.525 31.400 31.823 0.170 0.000 0.670 248 V HN 0.586 nan 8.190 nan 0.000 0.461 249 D N -0.893 119.581 120.400 0.122 0.000 2.349 249 D HA 0.054 4.685 4.640 -0.015 0.000 0.214 249 D C 0.766 177.133 176.300 0.111 0.000 1.063 249 D CA 0.027 54.089 54.000 0.104 0.000 0.847 249 D CB -0.371 40.474 40.800 0.075 0.000 0.933 249 D HN 0.353 nan 8.370 nan 0.000 0.513 250 N N 1.392 120.178 118.700 0.143 0.000 2.438 250 N HA -0.031 4.700 4.740 -0.015 0.000 0.267 250 N C -0.066 175.525 175.510 0.135 0.000 1.222 250 N CA 0.404 53.547 53.050 0.156 0.000 0.930 250 N CB 0.370 39.000 38.487 0.237 0.000 1.083 250 N HN -0.188 nan 8.380 nan 0.000 0.476 251 K N 3.062 123.521 120.400 0.097 0.000 3.084 251 K HA 0.266 4.577 4.320 -0.015 0.000 0.210 251 K C -1.082 175.549 176.600 0.052 0.000 1.137 251 K CA -0.299 56.029 56.287 0.070 0.000 1.010 251 K CB 0.259 32.793 32.500 0.057 0.000 0.806 251 K HN 0.348 nan 8.250 nan 0.000 0.460 252 L N 1.550 122.807 121.223 0.056 0.000 2.480 252 L HA 0.411 4.742 4.340 -0.015 0.000 0.253 252 L C -1.764 175.108 176.870 0.004 0.000 1.324 252 L CA -0.362 54.498 54.840 0.033 0.000 0.916 252 L CB 0.640 42.726 42.059 0.046 0.000 1.160 252 L HN 0.079 nan 8.230 nan 0.000 0.503 253 L N 3.207 124.422 121.223 -0.014 0.000 2.265 253 L HA 0.622 4.953 4.340 -0.015 0.000 0.289 253 L C -0.153 176.684 176.870 -0.054 0.000 1.033 253 L CA -0.572 54.233 54.840 -0.058 0.000 0.814 253 L CB 1.704 43.730 42.059 -0.054 0.000 1.203 253 L HN 0.216 nan 8.230 nan 0.000 0.423 254 V N 4.686 124.557 119.914 -0.071 0.000 3.103 254 V HA 0.486 4.597 4.120 -0.015 0.000 0.318 254 V C -0.625 175.427 176.094 -0.070 0.000 1.114 254 V CA -0.772 61.496 62.300 -0.052 0.000 1.020 254 V CB 2.881 34.682 31.823 -0.037 0.000 1.085 254 V HN 0.500 nan 8.190 nan 0.000 0.446 255 I N 5.961 126.505 120.570 -0.043 0.000 2.371 255 I HA 0.504 4.665 4.170 -0.015 0.000 0.282 255 I C -2.314 173.791 176.117 -0.021 0.000 1.031 255 I CA -2.488 58.791 61.300 -0.036 0.000 1.180 255 I CB 1.559 39.563 38.000 0.006 0.000 1.336 255 I HN 0.506 nan 8.210 nan 0.000 0.467 256 P HA 0.194 nan 4.420 nan 0.000 0.272 256 P C -1.173 176.119 177.300 -0.012 0.000 1.240 256 P CA -0.213 62.871 63.100 -0.027 0.000 0.791 256 P CB 0.710 32.386 31.700 -0.041 0.000 0.978 257 N N 0.816 119.510 118.700 -0.010 0.000 2.804 257 N HA 0.308 5.039 4.740 -0.015 0.000 0.251 257 N C -2.580 172.927 175.510 -0.005 0.000 1.250 257 N CA -1.295 51.752 53.050 -0.004 0.000 0.820 257 N CB 0.313 38.799 38.487 -0.001 0.000 1.156 257 N HN 0.273 nan 8.380 nan 0.000 0.512 258 P HA 0.081 nan 4.420 nan 0.000 0.269 258 P C -0.130 177.172 177.300 0.002 0.000 1.215 258 P CA -0.229 62.868 63.100 -0.006 0.000 0.780 258 P CB 0.710 32.403 31.700 -0.011 0.000 0.898 259 I N -1.936 118.638 120.570 0.007 0.000 2.676 259 I HA 0.564 4.725 4.170 -0.015 0.000 0.309 259 I C 0.388 176.519 176.117 0.023 0.000 0.990 259 I CA -0.861 60.446 61.300 0.011 0.000 1.168 259 I CB 1.531 39.536 38.000 0.007 0.000 1.343 259 I HN 0.262 nan 8.210 nan 0.000 0.482 260 T N 0.790 115.357 114.554 0.021 0.000 2.828 260 T HA 0.220 4.561 4.350 -0.015 0.000 0.290 260 T C 0.709 175.430 174.700 0.034 0.000 1.019 260 T CA -0.592 61.525 62.100 0.029 0.000 1.031 260 T CB 1.150 70.029 68.868 0.019 0.000 1.001 260 T HN 0.683 nan 8.240 nan 0.000 0.531 261 M N 0.528 120.152 119.600 0.041 0.000 2.460 261 M HA 0.057 4.528 4.480 -0.015 0.000 0.263 261 M C 1.374 177.672 176.300 -0.003 0.000 1.071 261 M CA 0.821 56.135 55.300 0.023 0.000 1.096 261 M CB -1.303 31.301 32.600 0.008 0.000 1.408 261 M HN 0.772 nan 8.290 nan 0.000 0.463 262 D N -0.365 120.036 120.400 0.002 0.000 2.117 262 D HA -0.144 4.487 4.640 -0.015 0.000 0.198 262 D C 1.848 178.147 176.300 -0.002 0.000 0.982 262 D CA 1.266 55.265 54.000 -0.003 0.000 0.828 262 D CB 0.074 40.875 40.800 0.001 0.000 0.967 262 D HN 0.460 nan 8.370 nan 0.000 0.464 263 E N -0.382 119.819 120.200 0.002 0.000 2.107 263 E HA -0.099 4.242 4.350 -0.015 0.000 0.191 263 E C 1.882 178.477 176.600 -0.007 0.000 0.982 263 E CA 0.229 56.628 56.400 -0.001 0.000 0.809 263 E CB 0.054 29.755 29.700 0.001 0.000 0.756 263 E HN 0.163 nan 8.360 nan 0.000 0.459 264 L N 1.554 122.777 121.223 -0.000 0.000 2.109 264 L HA -0.130 4.201 4.340 -0.015 0.000 0.207 264 L C 1.883 178.742 176.870 -0.018 0.000 1.086 264 L CA 1.692 56.529 54.840 -0.004 0.000 0.760 264 L CB -0.069 42.007 42.059 0.028 0.000 0.910 264 L HN 0.007 nan 8.230 nan 0.000 0.437 265 E N -0.616 119.573 120.200 -0.018 0.000 2.153 265 E HA -0.234 4.107 4.350 -0.015 0.000 0.194 265 E C 1.984 178.580 176.600 -0.007 0.000 0.988 265 E CA 1.375 57.763 56.400 -0.019 0.000 0.811 265 E CB -0.019 29.666 29.700 -0.025 0.000 0.746 265 E HN 0.610 nan 8.360 nan 0.000 0.466 266 E N 0.654 120.850 120.200 -0.006 0.000 2.051 266 E HA -0.171 4.170 4.350 -0.015 0.000 0.192 266 E C 2.221 178.822 176.600 0.003 0.000 0.991 266 E CA 0.625 57.027 56.400 0.004 0.000 0.799 266 E CB -0.050 29.651 29.700 0.003 0.000 0.748 266 E HN 0.228 nan 8.360 nan 0.000 0.449 267 L N 0.724 121.927 121.223 -0.034 0.000 2.017 267 L HA -0.215 4.116 4.340 -0.015 0.000 0.208 267 L C 2.424 179.230 176.870 -0.106 0.000 1.073 267 L CA 1.046 55.825 54.840 -0.101 0.000 0.745 267 L CB -0.147 41.827 42.059 -0.142 0.000 0.894 267 L HN 0.200 nan 8.230 nan 0.000 0.432 268 L N -1.267 119.925 121.223 -0.052 0.000 2.083 268 L HA -0.261 4.070 4.340 -0.015 0.000 0.209 268 L C 2.554 179.469 176.870 0.075 0.000 1.083 268 L CA 1.255 56.097 54.840 0.003 0.000 0.752 268 L CB -0.246 41.814 42.059 0.001 0.000 0.899 268 L HN 0.306 nan 8.230 nan 0.000 0.433 269 M N -0.898 118.737 119.600 0.059 0.000 2.229 269 M HA -0.221 4.250 4.480 -0.015 0.000 0.264 269 M C 2.163 178.536 176.300 0.121 0.000 1.063 269 M CA 1.481 56.825 55.300 0.072 0.000 1.114 269 M CB -0.195 32.431 32.600 0.044 0.000 1.387 269 M HN 0.172 nan 8.290 nan 0.000 0.420 270 E N -0.564 119.741 120.200 0.176 0.000 2.268 270 E HA -0.154 4.187 4.350 -0.015 0.000 0.195 270 E C 0.796 177.662 176.600 0.443 0.000 0.995 270 E CA 0.932 57.504 56.400 0.286 0.000 0.836 270 E CB 0.323 30.223 29.700 0.334 0.000 0.763 270 E HN 0.337 nan 8.360 nan 0.000 0.491 271 F N -1.872 118.083 119.950 0.008 0.000 2.223 271 F HA 0.380 4.899 4.527 -0.014 0.000 0.229 271 F C 1.926 177.731 175.800 0.009 0.000 1.066 271 F CA 0.727 58.733 58.000 0.010 0.000 1.199 271 F CB -0.424 38.585 39.000 0.015 0.000 1.539 271 F HN 0.000 nan 8.300 nan 0.000 0.554 272 G N -0.673 108.258 108.800 0.218 0.000 2.448 272 G HA2 0.487 4.438 3.960 -0.015 0.000 0.205 272 G HA3 0.487 4.438 3.960 -0.015 0.000 0.205 272 G C -0.215 174.734 174.900 0.081 0.000 1.409 272 G CA 0.872 46.039 45.100 0.112 0.000 0.562 272 G HN 0.610 nan 8.290 nan 0.000 1.078 273 I N 0.000 120.619 120.570 0.081 0.000 2.984 273 I HA 0.000 4.161 4.170 -0.015 0.000 0.288 273 I CA 0.000 nan 61.300 nan 0.000 1.566 273 I CB 0.000 nan 38.000 nan 0.000 1.214 273 I HN 0.000 nan 8.210 nan 0.000 0.494