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 2ioy_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTIGLVISTL NNPFFVTLKN GAEEKAKELG YKIIVEDSQN DSSKELSNVE DATA SEQUENCE DLIQQKVDVL LINPVDSDAV VTAIKEANSK NIPVITIDRS ANGGDVVCHI DATA SEQUENCE ASDNVKGGEM AAEFIAKALK GKGNVVELEG IPGASAARDR GKGFDEAIAK DATA SEQUENCE YPDIKIVAKQ AADFDRSKGL SVMENILQAQ PKIDAVFAQN DEMALGAIKA DATA SEQUENCE IEAANRQGII VVGFDGTEDA LKAIKEGKMA ATIAQQPALM GSLGVEMADK DATA SEQUENCE YLKGEKIPNF IPAELKLITK ENVQ 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.676 176.600 0.127 0.000 0.988 2 K CA 0.000 56.300 56.287 0.021 0.000 0.838 2 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 3 T N 2.122 116.790 114.554 0.190 0.000 2.971 3 T HA 0.521 4.866 4.350 -0.008 0.000 0.304 3 T C -0.614 174.168 174.700 0.137 0.000 1.038 3 T CA -0.599 61.598 62.100 0.162 0.000 1.007 3 T CB 1.152 70.070 68.868 0.084 0.000 1.055 3 T HN 0.334 nan 8.240 nan 0.000 0.451 4 I N 1.869 122.499 120.570 0.100 0.000 2.412 4 I HA 0.597 4.762 4.170 -0.008 0.000 0.296 4 I C 0.812 176.937 176.117 0.014 0.000 0.987 4 I CA -0.729 60.583 61.300 0.020 0.000 1.180 4 I CB 1.646 39.614 38.000 -0.054 0.000 1.340 4 I HN 0.744 nan 8.210 nan 0.000 0.455 5 G N 6.151 114.952 108.800 0.001 0.000 2.335 5 G HA2 0.562 4.517 3.960 -0.008 0.000 0.314 5 G HA3 0.562 4.517 3.960 -0.008 0.000 0.314 5 G C -1.311 173.582 174.900 -0.012 0.000 1.129 5 G CA -0.326 44.773 45.100 -0.001 0.000 0.912 5 G HN 0.360 nan 8.290 nan 0.000 0.443 6 L N 3.988 125.204 121.223 -0.011 0.000 2.294 6 L HA 0.601 4.937 4.340 -0.008 0.000 0.283 6 L C -0.625 176.234 176.870 -0.018 0.000 1.015 6 L CA -0.785 54.046 54.840 -0.015 0.000 0.831 6 L CB 1.798 43.849 42.059 -0.013 0.000 1.217 6 L HN 0.230 nan 8.230 nan 0.000 0.420 7 V N 7.158 127.058 119.914 -0.023 0.000 2.328 7 V HA 0.479 4.594 4.120 -0.008 0.000 0.278 7 V C 0.166 176.224 176.094 -0.060 0.000 1.021 7 V CA -0.339 61.940 62.300 -0.036 0.000 0.838 7 V CB 1.289 33.094 31.823 -0.030 0.000 0.999 7 V HN 0.607 nan 8.190 nan 0.000 0.447 8 I N 3.640 124.156 120.570 -0.091 0.000 2.441 8 I HA 0.276 4.441 4.170 -0.008 0.000 0.295 8 I C 1.532 177.490 176.117 -0.265 0.000 0.994 8 I CA -0.214 60.977 61.300 -0.182 0.000 1.144 8 I CB 2.536 40.455 38.000 -0.135 0.000 1.314 8 I HN 0.731 nan 8.210 nan 0.000 0.445 9 S N 2.744 118.170 115.700 -0.457 0.000 2.359 9 S HA -0.107 4.358 4.470 -0.008 0.000 0.224 9 S C 0.859 175.301 174.600 -0.264 0.000 1.035 9 S CA 1.143 59.129 58.200 -0.356 0.000 1.018 9 S CB -0.087 62.873 63.200 -0.401 0.000 0.876 9 S HN 0.748 nan 8.310 nan 0.000 0.448 10 T N -0.792 113.558 114.554 -0.340 0.000 2.942 10 T HA 0.544 4.889 4.350 -0.008 0.000 0.327 10 T C -0.642 174.044 174.700 -0.023 0.000 1.360 10 T CA -0.750 61.285 62.100 -0.110 0.000 1.055 10 T CB 1.307 70.172 68.868 -0.006 0.000 1.261 10 T HN 0.195 nan 8.240 nan 0.000 0.485 11 L N 3.710 124.949 121.223 0.026 0.000 2.700 11 L HA 0.359 4.694 4.340 -0.008 0.000 0.234 11 L C 1.876 178.798 176.870 0.086 0.000 1.156 11 L CA -0.192 54.694 54.840 0.076 0.000 0.946 11 L CB -0.036 42.047 42.059 0.041 0.000 1.216 11 L HN 0.556 nan 8.230 nan 0.000 0.493 12 N N 0.343 119.097 118.700 0.089 0.000 2.457 12 N HA -0.050 4.686 4.740 -0.008 0.000 0.180 12 N C 0.537 176.112 175.510 0.108 0.000 1.050 12 N CA 0.433 53.533 53.050 0.082 0.000 0.906 12 N CB 0.132 38.660 38.487 0.068 0.000 0.968 12 N HN 0.238 nan 8.380 nan 0.000 0.445 13 N N 1.146 119.950 118.700 0.174 0.000 2.422 13 N HA 0.183 4.918 4.740 -0.008 0.000 0.266 13 N C -1.979 173.628 175.510 0.161 0.000 1.007 13 N CA -1.923 51.237 53.050 0.185 0.000 0.941 13 N CB 1.793 40.458 38.487 0.297 0.000 1.115 13 N HN -0.131 nan 8.380 nan 0.000 0.492 14 P HA -0.101 nan 4.420 nan 0.000 0.217 14 P C 1.159 178.476 177.300 0.028 0.000 1.148 14 P CA 0.865 63.998 63.100 0.054 0.000 0.828 14 P CB -0.012 31.709 31.700 0.034 0.000 0.783 15 F N -0.610 119.251 119.950 -0.148 0.000 2.095 15 F HA -0.219 4.303 4.527 -0.008 0.000 0.298 15 F C 1.769 177.399 175.800 -0.283 0.000 1.104 15 F CA 1.673 59.496 58.000 -0.295 0.000 1.232 15 F CB -0.685 37.992 39.000 -0.539 0.000 0.987 15 F HN -0.202 nan 8.300 nan 0.000 0.475 16 F N -0.441 119.560 119.950 0.084 0.000 2.367 16 F HA -0.042 4.480 4.527 -0.007 0.000 0.298 16 F C 2.226 177.978 175.800 -0.080 0.000 1.094 16 F CA 0.810 58.802 58.000 -0.013 0.000 1.409 16 F CB -1.095 37.965 39.000 0.100 0.000 1.064 16 F HN -0.205 nan 8.300 nan 0.000 0.528 17 V N -0.467 119.507 119.914 0.100 0.000 2.332 17 V HA -0.306 3.809 4.120 -0.008 0.000 0.248 17 V C 2.260 178.328 176.094 -0.043 0.000 1.055 17 V CA 2.452 64.770 62.300 0.030 0.000 1.038 17 V CB -1.195 30.645 31.823 0.028 0.000 0.651 17 V HN 0.343 nan 8.190 nan 0.000 0.450 18 T N 0.216 114.698 114.554 -0.121 0.000 2.746 18 T HA -0.174 4.171 4.350 -0.008 0.000 0.267 18 T C 1.911 176.495 174.700 -0.193 0.000 1.039 18 T CA 1.730 63.729 62.100 -0.168 0.000 1.142 18 T CB -0.315 68.413 68.868 -0.233 0.000 0.866 18 T HN 0.362 nan 8.240 nan 0.000 0.444 19 L N 0.994 122.053 121.223 -0.273 0.000 2.012 19 L HA -0.142 4.193 4.340 -0.008 0.000 0.210 19 L C 2.651 179.473 176.870 -0.079 0.000 1.073 19 L CA 1.730 56.446 54.840 -0.208 0.000 0.748 19 L CB -0.330 41.611 42.059 -0.196 0.000 0.891 19 L HN 0.166 nan 8.230 nan 0.000 0.431 20 K N -0.286 120.096 120.400 -0.031 0.000 2.044 20 K HA -0.246 4.069 4.320 -0.008 0.000 0.210 20 K C 1.808 178.392 176.600 -0.027 0.000 1.049 20 K CA 2.045 58.325 56.287 -0.011 0.000 0.927 20 K CB -0.131 32.374 32.500 0.009 0.000 0.713 20 K HN 0.408 nan 8.250 nan 0.000 0.443 21 N N 0.113 118.789 118.700 -0.039 0.000 2.244 21 N HA -0.089 4.646 4.740 -0.008 0.000 0.183 21 N C 1.794 177.279 175.510 -0.042 0.000 1.016 21 N CA 1.243 54.271 53.050 -0.036 0.000 0.866 21 N CB -0.559 37.904 38.487 -0.040 0.000 0.980 21 N HN 0.410 nan 8.380 nan 0.000 0.430 22 G N 0.759 109.523 108.800 -0.060 0.000 2.421 22 G HA2 -0.194 3.762 3.960 -0.008 0.000 0.216 22 G HA3 -0.194 3.762 3.960 -0.008 0.000 0.216 22 G C 1.662 176.535 174.900 -0.045 0.000 1.171 22 G CA 1.195 46.259 45.100 -0.059 0.000 0.775 22 G HN 0.431 nan 8.290 nan 0.000 0.543 23 A N 0.734 123.528 122.820 -0.042 0.000 1.902 23 A HA -0.017 4.298 4.320 -0.008 0.000 0.217 23 A C 2.172 179.743 177.584 -0.023 0.000 1.181 23 A CA 1.977 53.992 52.037 -0.036 0.000 0.623 23 A CB -0.395 18.586 19.000 -0.033 0.000 0.818 23 A HN 0.466 nan 8.150 nan 0.000 0.443 24 E N -0.377 119.813 120.200 -0.015 0.000 2.051 24 E HA -0.200 4.145 4.350 -0.008 0.000 0.192 24 E C 2.041 178.643 176.600 0.003 0.000 0.991 24 E CA 1.378 57.777 56.400 -0.002 0.000 0.799 24 E CB -0.190 29.509 29.700 -0.002 0.000 0.748 24 E HN 0.736 nan 8.360 nan 0.000 0.449 25 E N 0.653 120.849 120.200 -0.006 0.000 2.085 25 E HA -0.233 4.112 4.350 -0.008 0.000 0.194 25 E C 1.998 178.601 176.600 0.006 0.000 0.994 25 E CA 1.148 57.546 56.400 -0.003 0.000 0.801 25 E CB 0.023 29.715 29.700 -0.013 0.000 0.743 25 E HN -0.086 nan 8.360 nan 0.000 0.453 26 K N 0.644 121.044 120.400 -0.001 0.000 2.155 26 K HA 0.011 4.326 4.320 -0.008 0.000 0.203 26 K C 1.726 178.349 176.600 0.037 0.000 1.052 26 K CA 1.071 57.362 56.287 0.007 0.000 0.948 26 K CB -0.212 32.279 32.500 -0.015 0.000 0.728 26 K HN 0.117 nan 8.250 nan 0.000 0.448 27 A N 0.798 123.641 122.820 0.037 0.000 1.898 27 A HA -0.173 4.143 4.320 -0.008 0.000 0.216 27 A C 2.110 179.777 177.584 0.138 0.000 1.181 27 A CA 1.775 53.871 52.037 0.099 0.000 0.620 27 A CB -0.491 18.552 19.000 0.072 0.000 0.819 27 A HN 0.344 nan 8.150 nan 0.000 0.442 28 K N -0.381 120.065 120.400 0.076 0.000 2.026 28 K HA -0.205 4.110 4.320 -0.008 0.000 0.208 28 K C 2.075 178.708 176.600 0.055 0.000 1.048 28 K CA 1.682 58.002 56.287 0.056 0.000 0.929 28 K CB -0.200 32.318 32.500 0.031 0.000 0.713 28 K HN 0.608 nan 8.250 nan 0.000 0.439 29 E N 0.291 120.522 120.200 0.051 0.000 2.097 29 E HA -0.188 4.157 4.350 -0.008 0.000 0.196 29 E C 1.622 178.260 176.600 0.063 0.000 1.000 29 E CA 1.227 57.653 56.400 0.044 0.000 0.804 29 E CB 0.058 29.779 29.700 0.035 0.000 0.740 29 E HN 0.335 nan 8.360 nan 0.000 0.454 30 L N -1.177 120.118 121.223 0.120 0.000 2.607 30 L HA 0.224 4.560 4.340 -0.008 0.000 0.228 30 L C 1.207 178.140 176.870 0.105 0.000 1.123 30 L CA 0.347 55.291 54.840 0.172 0.000 0.890 30 L CB 0.524 42.774 42.059 0.318 0.000 1.103 30 L HN 0.344 nan 8.230 nan 0.000 0.468 31 G N -0.617 108.222 108.800 0.065 0.000 2.132 31 G HA2 -0.300 3.656 3.960 -0.008 0.000 0.228 31 G HA3 -0.300 3.656 3.960 -0.008 0.000 0.228 31 G C -0.228 174.594 174.900 -0.131 0.000 1.000 31 G CA -0.424 44.643 45.100 -0.054 0.000 0.693 31 G HN 0.259 nan 8.290 nan 0.000 0.515 32 Y N 0.640 120.942 120.300 0.004 0.000 2.334 32 Y HA 0.550 5.096 4.550 -0.007 0.000 0.328 32 Y C 1.155 177.057 175.900 0.003 0.000 1.130 32 Y CA -0.588 57.515 58.100 0.005 0.000 1.163 32 Y CB 1.066 39.530 38.460 0.007 0.000 1.207 32 Y HN 0.049 nan 8.280 nan 0.000 0.471 33 K N 3.229 123.718 120.400 0.148 0.000 2.168 33 K HA 0.519 4.834 4.320 -0.008 0.000 0.258 33 K C -1.016 175.650 176.600 0.109 0.000 1.010 33 K CA -0.471 55.874 56.287 0.097 0.000 0.929 33 K CB 1.244 33.780 32.500 0.060 0.000 0.998 33 K HN 0.590 nan 8.250 nan 0.000 0.479 34 I N 2.237 122.845 120.570 0.065 0.000 2.607 34 I HA 0.331 4.496 4.170 -0.008 0.000 0.290 34 I C -1.537 174.596 176.117 0.027 0.000 1.129 34 I CA -0.834 60.492 61.300 0.044 0.000 1.042 34 I CB 1.341 39.358 38.000 0.030 0.000 1.242 34 I HN 0.514 nan 8.210 nan 0.000 0.421 35 I N 7.840 128.422 120.570 0.020 0.000 2.355 35 I HA 0.371 4.536 4.170 -0.008 0.000 0.288 35 I C -0.700 175.420 176.117 0.004 0.000 0.999 35 I CA -0.814 60.494 61.300 0.012 0.000 1.163 35 I CB 1.651 39.659 38.000 0.013 0.000 1.316 35 I HN 0.158 nan 8.210 nan 0.000 0.454 36 V N 6.369 126.284 119.914 0.002 0.000 2.394 36 V HA 0.387 4.502 4.120 -0.008 0.000 0.282 36 V C -0.004 176.087 176.094 -0.006 0.000 1.031 36 V CA -0.537 61.761 62.300 -0.003 0.000 0.881 36 V CB 1.480 33.302 31.823 -0.002 0.000 0.982 36 V HN 0.679 nan 8.190 nan 0.000 0.451 37 E N 2.442 122.634 120.200 -0.013 0.000 2.248 37 E HA 0.337 4.682 4.350 -0.008 0.000 0.267 37 E C -1.440 175.143 176.600 -0.028 0.000 0.877 37 E CA -0.806 55.584 56.400 -0.016 0.000 0.759 37 E CB 2.700 32.391 29.700 -0.014 0.000 1.182 37 E HN 0.594 nan 8.360 nan 0.000 0.418 38 D N 1.295 121.679 120.400 -0.026 0.000 2.280 38 D HA 0.058 4.693 4.640 -0.008 0.000 0.243 38 D C 0.469 176.745 176.300 -0.039 0.000 1.129 38 D CA 0.024 54.002 54.000 -0.037 0.000 0.848 38 D CB 1.661 42.448 40.800 -0.022 0.000 1.107 38 D HN 0.318 nan 8.370 nan 0.000 0.471 39 S N 2.887 118.552 115.700 -0.059 0.000 2.527 39 S HA -0.065 4.400 4.470 -0.008 0.000 0.222 39 S C 0.561 175.137 174.600 -0.040 0.000 0.985 39 S CA 0.415 58.585 58.200 -0.050 0.000 0.921 39 S CB -0.297 62.864 63.200 -0.065 0.000 0.772 39 S HN 0.645 nan 8.310 nan 0.000 0.529 40 Q N 0.790 120.566 119.800 -0.040 0.000 2.475 40 Q HA -0.194 4.141 4.340 -0.008 0.000 0.280 40 Q C -0.209 175.781 176.000 -0.016 0.000 1.234 40 Q CA 0.456 56.246 55.803 -0.020 0.000 0.873 40 Q CB -1.971 26.760 28.738 -0.011 0.000 1.256 40 Q HN 0.534 nan 8.270 nan 0.000 0.475 41 N N -0.283 118.400 118.700 -0.027 0.000 2.708 41 N HA -0.173 4.562 4.740 -0.008 0.000 0.251 41 N C -0.957 174.546 175.510 -0.011 0.000 1.123 41 N CA 1.827 54.870 53.050 -0.013 0.000 0.739 41 N CB -0.454 38.041 38.487 0.014 0.000 1.113 41 N HN 0.631 nan 8.380 nan 0.000 0.561 42 D N -0.752 119.637 120.400 -0.017 0.000 2.481 42 D HA 0.381 5.016 4.640 -0.008 0.000 0.246 42 D C 0.589 176.879 176.300 -0.017 0.000 1.109 42 D CA -0.389 53.603 54.000 -0.014 0.000 0.845 42 D CB 1.040 41.833 40.800 -0.012 0.000 1.160 42 D HN -0.094 nan 8.370 nan 0.000 0.534 43 S N 1.519 117.210 115.700 -0.015 0.000 2.399 43 S HA -0.115 4.350 4.470 -0.008 0.000 0.231 43 S C 1.879 176.471 174.600 -0.014 0.000 1.022 43 S CA 0.864 59.055 58.200 -0.015 0.000 0.983 43 S CB 0.162 63.355 63.200 -0.013 0.000 0.803 43 S HN 0.504 nan 8.310 nan 0.000 0.480 44 S N 1.351 117.043 115.700 -0.012 0.000 2.355 44 S HA -0.077 4.389 4.470 -0.008 0.000 0.222 44 S C 1.903 176.496 174.600 -0.011 0.000 1.031 44 S CA 1.284 59.477 58.200 -0.010 0.000 0.993 44 S CB -0.257 62.938 63.200 -0.009 0.000 0.859 44 S HN 0.361 nan 8.310 nan 0.000 0.453 45 K N 1.820 122.212 120.400 -0.013 0.000 2.147 45 K HA -0.046 4.270 4.320 -0.008 0.000 0.205 45 K C 2.007 178.597 176.600 -0.017 0.000 1.049 45 K CA 1.391 57.670 56.287 -0.014 0.000 0.936 45 K CB -0.287 32.203 32.500 -0.015 0.000 0.722 45 K HN 0.459 nan 8.250 nan 0.000 0.446 46 E N -0.346 119.842 120.200 -0.021 0.000 2.051 46 E HA -0.198 4.147 4.350 -0.008 0.000 0.192 46 E C 1.822 178.411 176.600 -0.018 0.000 0.991 46 E CA 1.185 57.571 56.400 -0.024 0.000 0.799 46 E CB -0.159 29.526 29.700 -0.026 0.000 0.748 46 E HN 0.228 nan 8.360 nan 0.000 0.449 47 L N 0.885 122.099 121.223 -0.014 0.000 2.046 47 L HA -0.147 4.189 4.340 -0.008 0.000 0.208 47 L C 2.293 179.158 176.870 -0.009 0.000 1.077 47 L CA 1.890 56.724 54.840 -0.011 0.000 0.747 47 L CB -0.682 41.371 42.059 -0.009 0.000 0.896 47 L HN 0.038 nan 8.230 nan 0.000 0.432 48 S N -0.002 115.692 115.700 -0.009 0.000 2.368 48 S HA -0.156 4.310 4.470 -0.008 0.000 0.225 48 S C 1.730 176.326 174.600 -0.007 0.000 1.030 48 S CA 1.284 59.480 58.200 -0.007 0.000 0.999 48 S CB -0.551 62.645 63.200 -0.007 0.000 0.844 48 S HN 0.521 nan 8.310 nan 0.000 0.459 49 N N 1.400 120.093 118.700 -0.010 0.000 2.069 49 N HA -0.074 4.662 4.740 -0.008 0.000 0.191 49 N C 1.714 177.219 175.510 -0.009 0.000 1.031 49 N CA 1.042 54.086 53.050 -0.011 0.000 0.852 49 N CB -0.811 37.666 38.487 -0.016 0.000 1.018 49 N HN 0.218 nan 8.380 nan 0.000 0.423 50 V N 1.366 121.274 119.914 -0.009 0.000 2.358 50 V HA -0.172 3.943 4.120 -0.008 0.000 0.246 50 V C 2.028 178.120 176.094 -0.003 0.000 1.047 50 V CA 1.498 63.794 62.300 -0.007 0.000 1.035 50 V CB -0.479 31.338 31.823 -0.009 0.000 0.658 50 V HN 0.319 nan 8.190 nan 0.000 0.452 51 E N -0.015 120.183 120.200 -0.003 0.000 2.077 51 E HA -0.276 4.069 4.350 -0.008 0.000 0.193 51 E C 2.021 178.622 176.600 0.001 0.000 0.989 51 E CA 1.495 57.895 56.400 -0.001 0.000 0.800 51 E CB -0.244 29.455 29.700 -0.002 0.000 0.746 51 E HN 0.616 nan 8.360 nan 0.000 0.452 52 D N 0.804 121.204 120.400 -0.000 0.000 2.116 52 D HA -0.178 4.458 4.640 -0.008 0.000 0.193 52 D C 1.882 178.184 176.300 0.003 0.000 0.998 52 D CA 1.151 55.152 54.000 0.001 0.000 0.836 52 D CB -0.117 40.683 40.800 -0.000 0.000 0.951 52 D HN 0.112 nan 8.370 nan 0.000 0.449 53 L N -0.094 121.130 121.223 0.003 0.000 2.093 53 L HA -0.070 4.265 4.340 -0.008 0.000 0.208 53 L C 2.716 179.591 176.870 0.009 0.000 1.085 53 L CA 0.536 55.380 54.840 0.006 0.000 0.755 53 L CB -0.298 41.763 42.059 0.003 0.000 0.904 53 L HN 0.108 nan 8.230 nan 0.000 0.435 54 I N -0.446 120.128 120.570 0.007 0.000 2.163 54 I HA -0.348 3.818 4.170 -0.008 0.000 0.243 54 I C 2.595 178.719 176.117 0.011 0.000 1.085 54 I CA 1.485 62.790 61.300 0.009 0.000 1.347 54 I CB -0.280 37.724 38.000 0.007 0.000 1.044 54 I HN 0.361 nan 8.210 nan 0.000 0.408 55 Q N 0.090 119.895 119.800 0.008 0.000 2.224 55 Q HA -0.213 4.123 4.340 -0.008 0.000 0.203 55 Q C 1.913 177.919 176.000 0.010 0.000 0.970 55 Q CA 1.020 56.828 55.803 0.008 0.000 0.865 55 Q CB -0.085 28.657 28.738 0.006 0.000 0.922 55 Q HN 0.603 nan 8.270 nan 0.000 0.445 56 Q N 0.473 120.280 119.800 0.011 0.000 2.482 56 Q HA -0.019 4.317 4.340 -0.008 0.000 0.209 56 Q C -0.440 175.571 176.000 0.017 0.000 0.961 56 Q CA 0.229 56.039 55.803 0.013 0.000 0.945 56 Q CB 0.201 28.946 28.738 0.013 0.000 1.012 56 Q HN 0.198 nan 8.270 nan 0.000 0.515 57 K N -0.125 120.286 120.400 0.018 0.000 3.161 57 K HA -0.125 4.190 4.320 -0.008 0.000 0.270 57 K C -0.226 176.392 176.600 0.031 0.000 1.115 57 K CA 0.386 56.686 56.287 0.023 0.000 0.789 57 K CB -2.469 30.044 32.500 0.021 0.000 1.256 57 K HN 0.221 nan 8.250 nan 0.000 0.492 58 V N -2.085 117.847 119.914 0.030 0.000 2.843 58 V HA 0.053 4.169 4.120 -0.008 0.000 0.305 58 V C 1.286 177.409 176.094 0.048 0.000 1.065 58 V CA 0.120 62.444 62.300 0.039 0.000 1.116 58 V CB 1.244 33.084 31.823 0.030 0.000 0.968 58 V HN 0.249 nan 8.190 nan 0.000 0.487 59 D N 1.817 122.258 120.400 0.069 0.000 2.249 59 D HA 0.113 4.749 4.640 -0.008 0.000 0.205 59 D C 0.420 176.764 176.300 0.074 0.000 0.962 59 D CA 1.302 55.353 54.000 0.085 0.000 0.860 59 D CB 1.299 42.176 40.800 0.127 0.000 0.955 59 D HN 0.488 nan 8.370 nan 0.000 0.505 60 V N 0.824 120.765 119.914 0.045 0.000 2.971 60 V HA 0.419 4.535 4.120 -0.008 0.000 0.309 60 V C -1.992 174.094 176.094 -0.013 0.000 1.130 60 V CA -0.914 61.391 62.300 0.008 0.000 0.964 60 V CB 2.778 34.592 31.823 -0.014 0.000 1.029 60 V HN -0.098 nan 8.190 nan 0.000 0.427 61 L N 6.209 127.415 121.223 -0.027 0.000 2.298 61 L HA 0.647 4.982 4.340 -0.008 0.000 0.284 61 L C -0.984 175.866 176.870 -0.034 0.000 1.013 61 L CA -0.033 54.792 54.840 -0.025 0.000 0.824 61 L CB 1.331 43.379 42.059 -0.018 0.000 1.221 61 L HN 0.638 nan 8.230 nan 0.000 0.418 62 L N 6.558 127.764 121.223 -0.030 0.000 2.275 62 L HA 0.546 4.881 4.340 -0.008 0.000 0.288 62 L C -0.509 176.356 176.870 -0.008 0.000 1.046 62 L CA -0.345 54.482 54.840 -0.022 0.000 0.805 62 L CB 1.144 43.187 42.059 -0.028 0.000 1.193 62 L HN 0.521 nan 8.230 nan 0.000 0.426 63 I N 3.351 123.926 120.570 0.008 0.000 2.545 63 I HA 0.272 4.437 4.170 -0.008 0.000 0.292 63 I C -0.355 175.783 176.117 0.035 0.000 1.040 63 I CA -0.475 60.830 61.300 0.009 0.000 1.068 63 I CB 2.282 40.286 38.000 0.006 0.000 1.251 63 I HN 0.649 nan 8.210 nan 0.000 0.424 64 N N 7.674 126.380 118.700 0.011 0.000 2.621 64 N HA 0.357 5.092 4.740 -0.008 0.000 0.237 64 N C -2.781 172.718 175.510 -0.019 0.000 0.997 64 N CA -1.488 51.577 53.050 0.026 0.000 0.918 64 N CB 1.498 39.978 38.487 -0.011 0.000 1.122 64 N HN 0.184 nan 8.380 nan 0.000 0.510 65 P HA -0.030 nan 4.420 nan 0.000 0.266 65 P C 1.055 178.352 177.300 -0.005 0.000 1.195 65 P CA -0.265 62.837 63.100 0.003 0.000 0.768 65 P CB 1.266 32.977 31.700 0.019 0.000 0.838 66 V N 1.587 121.490 119.914 -0.019 0.000 2.453 66 V HA -0.104 4.012 4.120 -0.008 0.000 0.247 66 V C 0.805 176.905 176.094 0.010 0.000 1.048 66 V CA 1.882 64.176 62.300 -0.011 0.000 1.049 66 V CB -0.722 31.089 31.823 -0.021 0.000 0.672 66 V HN 0.627 nan 8.190 nan 0.000 0.457 67 D N -2.616 117.786 120.400 0.003 0.000 2.934 67 D HA 0.323 4.958 4.640 -0.008 0.000 0.230 67 D C 0.789 177.088 176.300 -0.002 0.000 1.204 67 D CA -0.057 53.944 54.000 0.002 0.000 0.873 67 D CB 2.111 42.907 40.800 -0.006 0.000 1.645 67 D HN -0.106 nan 8.370 nan 0.000 0.502 68 S N 1.711 117.410 115.700 -0.003 0.000 2.383 68 S HA -0.146 4.319 4.470 -0.008 0.000 0.229 68 S C 0.967 175.555 174.600 -0.020 0.000 1.030 68 S CA 1.086 59.278 58.200 -0.013 0.000 1.002 68 S CB -0.079 63.111 63.200 -0.018 0.000 0.829 68 S HN 0.586 nan 8.310 nan 0.000 0.467 69 D N 1.064 121.454 120.400 -0.017 0.000 2.269 69 D HA 0.225 4.860 4.640 -0.008 0.000 0.220 69 D C 2.201 178.492 176.300 -0.015 0.000 0.962 69 D CA 0.987 54.977 54.000 -0.017 0.000 0.884 69 D CB -0.547 40.244 40.800 -0.016 0.000 1.023 69 D HN 0.339 nan 8.370 nan 0.000 0.484 70 A N 1.056 123.869 122.820 -0.013 0.000 2.024 70 A HA -0.126 4.190 4.320 -0.008 0.000 0.220 70 A C 2.310 179.887 177.584 -0.012 0.000 1.164 70 A CA 1.044 53.074 52.037 -0.012 0.000 0.643 70 A CB -0.731 18.262 19.000 -0.011 0.000 0.806 70 A HN 0.175 nan 8.150 nan 0.000 0.451 71 V N -0.095 119.812 119.914 -0.012 0.000 2.759 71 V HA -0.161 3.954 4.120 -0.008 0.000 0.256 71 V C 2.310 178.397 176.094 -0.013 0.000 1.080 71 V CA 1.988 64.281 62.300 -0.012 0.000 1.101 71 V CB -0.363 31.453 31.823 -0.011 0.000 0.698 71 V HN 0.356 nan 8.190 nan 0.000 0.477 72 V N 0.154 120.059 119.914 -0.014 0.000 2.469 72 V HA -0.271 3.844 4.120 -0.008 0.000 0.251 72 V C 2.532 178.619 176.094 -0.011 0.000 1.064 72 V CA 2.623 64.914 62.300 -0.014 0.000 1.066 72 V CB -1.277 30.537 31.823 -0.015 0.000 0.667 72 V HN 0.651 nan 8.190 nan 0.000 0.461 73 T N 0.510 115.058 114.554 -0.010 0.000 2.708 73 T HA -0.187 4.158 4.350 -0.008 0.000 0.266 73 T C 2.097 176.792 174.700 -0.008 0.000 1.037 73 T CA 1.789 63.885 62.100 -0.008 0.000 1.146 73 T CB -0.433 68.431 68.868 -0.008 0.000 0.865 73 T HN 0.602 nan 8.240 nan 0.000 0.435 74 A N 0.913 123.728 122.820 -0.009 0.000 1.902 74 A HA 0.001 4.316 4.320 -0.008 0.000 0.217 74 A C 2.302 179.881 177.584 -0.008 0.000 1.181 74 A CA 1.145 53.177 52.037 -0.008 0.000 0.623 74 A CB -0.759 18.235 19.000 -0.010 0.000 0.818 74 A HN 0.528 nan 8.150 nan 0.000 0.443 75 I N -0.587 119.977 120.570 -0.010 0.000 2.226 75 I HA -0.260 3.905 4.170 -0.008 0.000 0.245 75 I C 2.378 178.489 176.117 -0.009 0.000 1.100 75 I CA 1.518 62.811 61.300 -0.011 0.000 1.374 75 I CB -0.260 37.732 38.000 -0.014 0.000 1.057 75 I HN 0.290 nan 8.210 nan 0.000 0.413 76 K N 0.464 120.859 120.400 -0.007 0.000 2.211 76 K HA -0.144 4.172 4.320 -0.008 0.000 0.203 76 K C 1.880 178.479 176.600 -0.002 0.000 1.050 76 K CA 1.012 57.296 56.287 -0.004 0.000 0.945 76 K CB -0.024 32.474 32.500 -0.004 0.000 0.732 76 K HN 0.408 nan 8.250 nan 0.000 0.451 77 E N 0.514 120.713 120.200 -0.002 0.000 2.107 77 E HA -0.120 4.225 4.350 -0.008 0.000 0.191 77 E C 2.039 178.640 176.600 0.001 0.000 0.982 77 E CA 0.778 57.178 56.400 -0.000 0.000 0.809 77 E CB -0.011 29.688 29.700 -0.001 0.000 0.756 77 E HN 0.278 nan 8.360 nan 0.000 0.459 78 A N 1.721 124.540 122.820 -0.001 0.000 1.902 78 A HA -0.251 4.064 4.320 -0.008 0.000 0.217 78 A C 1.784 179.370 177.584 0.003 0.000 1.181 78 A CA 1.785 53.822 52.037 -0.000 0.000 0.623 78 A CB -0.770 18.226 19.000 -0.006 0.000 0.818 78 A HN 0.219 nan 8.150 nan 0.000 0.443 79 N N 0.249 118.950 118.700 0.001 0.000 2.069 79 N HA -0.188 4.548 4.740 -0.008 0.000 0.191 79 N C 2.096 177.613 175.510 0.012 0.000 1.031 79 N CA 1.763 54.816 53.050 0.006 0.000 0.852 79 N CB -0.208 38.281 38.487 0.003 0.000 1.018 79 N HN 0.654 nan 8.380 nan 0.000 0.423 80 S N 0.775 116.481 115.700 0.009 0.000 2.383 80 S HA -0.113 4.352 4.470 -0.008 0.000 0.229 80 S C 1.651 176.259 174.600 0.014 0.000 1.030 80 S CA 0.932 59.139 58.200 0.011 0.000 1.002 80 S CB -0.148 63.056 63.200 0.008 0.000 0.829 80 S HN 0.047 nan 8.310 nan 0.000 0.467 81 K N 1.661 122.069 120.400 0.014 0.000 2.476 81 K HA 0.270 4.586 4.320 -0.008 0.000 0.196 81 K C 0.185 176.800 176.600 0.024 0.000 1.025 81 K CA 0.301 56.598 56.287 0.017 0.000 1.138 81 K CB -1.231 31.277 32.500 0.014 0.000 0.860 81 K HN 0.699 nan 8.250 nan 0.000 0.515 82 N N 0.375 119.091 118.700 0.027 0.000 2.721 82 N HA -0.201 4.535 4.740 -0.008 0.000 0.249 82 N C -0.528 175.011 175.510 0.049 0.000 1.072 82 N CA 0.754 53.828 53.050 0.041 0.000 0.710 82 N CB -1.564 36.950 38.487 0.044 0.000 0.993 82 N HN 0.437 nan 8.380 nan 0.000 0.547 83 I N 1.280 121.870 120.570 0.033 0.000 2.312 83 I HA 0.226 4.391 4.170 -0.008 0.000 0.290 83 I C -1.947 174.174 176.117 0.007 0.000 1.008 83 I CA -1.789 59.529 61.300 0.030 0.000 1.226 83 I CB 1.197 39.209 38.000 0.020 0.000 1.371 83 I HN -0.271 nan 8.210 nan 0.000 0.468 84 P HA 0.076 nan 4.420 nan 0.000 0.268 84 P C -0.799 176.428 177.300 -0.123 0.000 1.205 84 P CA -0.068 62.965 63.100 -0.112 0.000 0.771 84 P CB 0.708 32.279 31.700 -0.216 0.000 0.858 85 V N 5.108 124.938 119.914 -0.141 0.000 2.448 85 V HA 0.402 4.517 4.120 -0.008 0.000 0.295 85 V C 0.224 176.259 176.094 -0.098 0.000 1.025 85 V CA -0.426 61.820 62.300 -0.090 0.000 0.859 85 V CB 1.411 33.204 31.823 -0.051 0.000 0.988 85 V HN 0.399 nan 8.190 nan 0.000 0.431 86 I N 4.296 124.825 120.570 -0.067 0.000 2.404 86 I HA 0.477 4.642 4.170 -0.008 0.000 0.293 86 I C 0.411 176.546 176.117 0.030 0.000 0.992 86 I CA -0.336 60.947 61.300 -0.029 0.000 1.149 86 I CB 2.416 40.386 38.000 -0.050 0.000 1.315 86 I HN 0.707 nan 8.210 nan 0.000 0.446 87 T N 4.706 119.326 114.554 0.110 0.000 2.902 87 T HA 0.754 5.099 4.350 -0.008 0.000 0.283 87 T C -0.449 174.383 174.700 0.219 0.000 1.009 87 T CA -0.626 61.586 62.100 0.186 0.000 1.051 87 T CB 1.627 70.633 68.868 0.231 0.000 0.999 87 T HN 0.352 nan 8.240 nan 0.000 0.474 88 I N 1.939 122.613 120.570 0.174 0.000 2.499 88 I HA 0.363 4.528 4.170 -0.008 0.000 0.288 88 I C 0.437 176.671 176.117 0.194 0.000 1.048 88 I CA -0.540 60.828 61.300 0.112 0.000 1.062 88 I CB 1.948 39.996 38.000 0.079 0.000 1.238 88 I HN 1.016 nan 8.210 nan 0.000 0.426 89 D N 3.518 124.015 120.400 0.161 0.000 2.593 89 D HA -0.217 4.418 4.640 -0.008 0.000 0.176 89 D C 0.047 176.522 176.300 0.291 0.000 1.580 89 D CA 1.806 55.953 54.000 0.245 0.000 1.831 89 D CB -0.129 40.909 40.800 0.397 0.000 1.384 89 D HN 0.669 nan 8.370 nan 0.000 0.479 90 R N -0.062 120.646 120.500 0.347 0.000 2.673 90 R HA 0.648 4.984 4.340 -0.008 0.000 0.281 90 R C -0.648 175.808 176.300 0.260 0.000 0.991 90 R CA -0.240 56.033 56.100 0.288 0.000 0.896 90 R CB 2.099 32.511 30.300 0.187 0.000 1.201 90 R HN 0.209 nan 8.270 nan 0.000 0.457 91 S N 0.915 116.630 115.700 0.026 0.000 2.632 91 S HA 0.696 5.162 4.470 -0.008 0.000 0.271 91 S C 0.033 174.553 174.600 -0.134 0.000 1.260 91 S CA -0.864 57.148 58.200 -0.312 0.000 1.010 91 S CB 1.734 64.651 63.200 -0.471 0.000 0.965 91 S HN 0.662 nan 8.310 nan 0.000 0.534 92 A N 1.554 124.288 122.820 -0.145 0.000 2.303 92 A HA 0.577 4.893 4.320 -0.008 0.000 0.317 92 A C 0.423 177.957 177.584 -0.083 0.000 1.149 92 A CA -0.964 51.026 52.037 -0.078 0.000 0.822 92 A CB 0.213 19.182 19.000 -0.051 0.000 1.131 92 A HN 0.834 nan 8.150 nan 0.000 0.493 93 N N 0.415 119.082 118.700 -0.055 0.000 2.313 93 N HA 0.312 5.047 4.740 -0.008 0.000 0.207 93 N C 0.294 175.781 175.510 -0.038 0.000 1.141 93 N CA 0.961 53.982 53.050 -0.049 0.000 0.830 93 N CB 0.774 39.239 38.487 -0.037 0.000 1.008 93 N HN 0.930 nan 8.380 nan 0.000 0.481 94 G N -2.280 106.498 108.800 -0.036 0.000 2.441 94 G HA2 0.498 4.453 3.960 -0.008 0.000 0.294 94 G HA3 0.498 4.453 3.960 -0.008 0.000 0.294 94 G C -0.425 174.462 174.900 -0.023 0.000 1.393 94 G CA 0.014 45.099 45.100 -0.026 0.000 0.796 94 G HN 0.309 nan 8.290 nan 0.000 0.494 95 G N -0.702 108.088 108.800 -0.016 0.000 2.829 95 G HA2 0.172 4.127 3.960 -0.008 0.000 0.628 95 G HA3 0.172 4.127 3.960 -0.008 0.000 0.628 95 G C -1.011 173.881 174.900 -0.013 0.000 1.412 95 G CA 0.001 45.093 45.100 -0.013 0.000 0.864 95 G HN 0.870 nan 8.290 nan 0.000 0.544 96 D N 0.115 120.509 120.400 -0.011 0.000 2.359 96 D HA 0.471 5.106 4.640 -0.008 0.000 0.230 96 D C 0.072 176.357 176.300 -0.025 0.000 1.118 96 D CA 0.001 53.994 54.000 -0.011 0.000 0.844 96 D CB 1.641 42.440 40.800 -0.002 0.000 1.059 96 D HN 0.417 nan 8.370 nan 0.000 0.493 97 V N 2.727 122.628 119.914 -0.023 0.000 2.409 97 V HA 0.076 4.191 4.120 -0.008 0.000 0.291 97 V C 1.512 177.586 176.094 -0.033 0.000 1.020 97 V CA -0.719 61.563 62.300 -0.030 0.000 0.848 97 V CB 1.792 33.611 31.823 -0.006 0.000 0.990 97 V HN 0.447 nan 8.190 nan 0.000 0.430 98 V N 1.222 121.075 119.914 -0.102 0.000 2.951 98 V HA 0.179 4.295 4.120 -0.008 0.000 0.255 98 V C 0.596 176.670 176.094 -0.033 0.000 1.088 98 V CA 0.655 62.883 62.300 -0.121 0.000 1.109 98 V CB -0.085 31.483 31.823 -0.426 0.000 0.724 98 V HN 0.796 nan 8.190 nan 0.000 0.471 99 C N -0.114 119.183 119.300 -0.006 0.000 3.090 99 C HA 0.699 5.155 4.460 -0.008 0.000 0.347 99 C C -1.214 173.862 174.990 0.143 0.000 1.147 99 C CA -0.565 58.491 59.018 0.064 0.000 1.305 99 C CB 1.180 28.929 27.740 0.015 0.000 1.692 99 C HN 0.791 nan 8.230 nan 0.000 0.506 100 H N 3.415 122.548 119.070 0.105 0.000 2.609 100 H HA 0.794 5.345 4.556 -0.008 0.000 0.344 100 H C -1.170 174.252 175.328 0.157 0.000 1.040 100 H CA -0.435 55.705 56.048 0.154 0.000 1.216 100 H CB 1.003 30.897 29.762 0.219 0.000 1.529 100 H HN 0.631 nan 8.280 nan 0.000 0.519 101 I N 4.679 124.997 120.570 -0.420 0.000 2.410 101 I HA 0.708 4.873 4.170 -0.008 0.000 0.286 101 I C -0.651 175.234 176.117 -0.386 0.000 1.009 101 I CA -0.379 60.703 61.300 -0.362 0.000 1.111 101 I CB 1.383 39.275 38.000 -0.181 0.000 1.262 101 I HN 0.787 nan 8.210 nan 0.000 0.443 102 A N 3.695 126.361 122.820 -0.256 0.000 2.566 102 A HA 0.723 5.038 4.320 -0.008 0.000 0.290 102 A C -0.820 176.819 177.584 0.092 0.000 1.071 102 A CA -0.585 51.435 52.037 -0.029 0.000 0.658 102 A CB 1.224 20.248 19.000 0.040 0.000 1.285 102 A HN 0.457 nan 8.150 nan 0.000 0.427 103 S N 0.537 116.326 115.700 0.149 0.000 2.593 103 S HA 0.289 4.754 4.470 -0.008 0.000 0.269 103 S C -0.113 174.628 174.600 0.234 0.000 1.334 103 S CA -0.077 58.231 58.200 0.180 0.000 1.015 103 S CB 0.508 63.839 63.200 0.218 0.000 0.912 103 S HN 0.655 nan 8.310 nan 0.000 0.541 104 D N 1.255 121.790 120.400 0.225 0.000 2.416 104 D HA 0.095 4.731 4.640 -0.008 0.000 0.240 104 D C 0.516 176.936 176.300 0.200 0.000 1.250 104 D CA -0.045 54.083 54.000 0.213 0.000 0.967 104 D CB -0.323 40.588 40.800 0.185 0.000 1.059 104 D HN 0.311 nan 8.370 nan 0.000 0.512 105 N N 2.400 121.204 118.700 0.174 0.000 2.409 105 N HA -0.079 4.656 4.740 -0.008 0.000 0.179 105 N C 1.770 177.360 175.510 0.133 0.000 1.032 105 N CA 0.318 53.455 53.050 0.145 0.000 0.898 105 N CB 0.510 39.028 38.487 0.052 0.000 0.971 105 N HN 0.270 nan 8.380 nan 0.000 0.441 106 V N 1.522 121.506 119.914 0.118 0.000 2.307 106 V HA -0.202 3.913 4.120 -0.008 0.000 0.245 106 V C 2.454 178.627 176.094 0.131 0.000 1.045 106 V CA 1.452 63.818 62.300 0.109 0.000 1.024 106 V CB -0.367 31.503 31.823 0.078 0.000 0.651 106 V HN 0.167 nan 8.190 nan 0.000 0.449 107 K N 1.318 121.799 120.400 0.135 0.000 2.097 107 K HA -0.097 4.218 4.320 -0.008 0.000 0.206 107 K C 2.028 178.731 176.600 0.172 0.000 1.049 107 K CA 1.791 58.156 56.287 0.131 0.000 0.933 107 K CB -1.145 31.425 32.500 0.116 0.000 0.717 107 K HN 0.394 nan 8.250 nan 0.000 0.442 108 G N -0.500 108.461 108.800 0.269 0.000 2.418 108 G HA2 -0.202 3.753 3.960 -0.008 0.000 0.217 108 G HA3 -0.202 3.753 3.960 -0.008 0.000 0.217 108 G C 1.647 176.815 174.900 0.446 0.000 1.158 108 G CA 0.841 46.204 45.100 0.439 0.000 0.771 108 G HN 0.485 nan 8.290 nan 0.000 0.545 109 G N 0.507 109.514 108.800 0.344 0.000 2.422 109 G HA2 -0.127 3.828 3.960 -0.008 0.000 0.218 109 G HA3 -0.127 3.828 3.960 -0.008 0.000 0.218 109 G C 1.613 176.608 174.900 0.159 0.000 1.146 109 G CA 1.101 46.355 45.100 0.256 0.000 0.769 109 G HN 0.531 nan 8.290 nan 0.000 0.547 110 E N -0.191 120.085 120.200 0.128 0.000 2.077 110 E HA -0.083 4.262 4.350 -0.008 0.000 0.193 110 E C 2.588 179.213 176.600 0.042 0.000 0.989 110 E CA 0.943 57.380 56.400 0.061 0.000 0.800 110 E CB -0.185 29.552 29.700 0.063 0.000 0.746 110 E HN 0.428 nan 8.360 nan 0.000 0.452 111 M N 0.451 120.091 119.600 0.067 0.000 2.086 111 M HA -0.178 4.298 4.480 -0.008 0.000 0.261 111 M C 2.499 178.822 176.300 0.039 0.000 1.067 111 M CA 1.567 56.895 55.300 0.048 0.000 1.116 111 M CB -0.255 32.365 32.600 0.034 0.000 1.348 111 M HN 0.141 nan 8.290 nan 0.000 0.407 112 A N 0.386 123.203 122.820 -0.005 0.000 1.883 112 A HA -0.122 4.193 4.320 -0.008 0.000 0.217 112 A C 2.368 179.978 177.584 0.043 0.000 1.186 112 A CA 2.109 54.100 52.037 -0.078 0.000 0.624 112 A CB -1.072 17.544 19.000 -0.640 0.000 0.822 112 A HN 0.513 nan 8.150 nan 0.000 0.444 113 A N -0.616 122.189 122.820 -0.024 0.000 1.877 113 A HA -0.148 4.167 4.320 -0.008 0.000 0.216 113 A C 1.971 179.438 177.584 -0.194 0.000 1.186 113 A CA 1.707 53.562 52.037 -0.303 0.000 0.620 113 A CB -0.452 18.188 19.000 -0.599 0.000 0.822 113 A HN 0.462 nan 8.150 nan 0.000 0.443 114 E N -0.895 119.260 120.200 -0.076 0.000 2.077 114 E HA -0.180 4.165 4.350 -0.008 0.000 0.193 114 E C 1.765 178.335 176.600 -0.050 0.000 0.989 114 E CA 1.186 57.559 56.400 -0.046 0.000 0.800 114 E CB -0.530 29.193 29.700 0.038 0.000 0.746 114 E HN 0.683 nan 8.360 nan 0.000 0.452 115 F N 1.473 121.370 119.950 -0.088 0.000 2.069 115 F HA -0.173 4.349 4.527 -0.008 0.000 0.298 115 F C 2.252 178.000 175.800 -0.087 0.000 1.113 115 F CA 1.288 59.247 58.000 -0.068 0.000 1.214 115 F CB -0.331 38.646 39.000 -0.038 0.000 0.978 115 F HN -0.098 nan 8.300 nan 0.000 0.474 116 I N 0.251 120.767 120.570 -0.089 0.000 2.226 116 I HA -0.328 3.837 4.170 -0.008 0.000 0.245 116 I C 2.687 178.608 176.117 -0.328 0.000 1.100 116 I CA 1.277 62.474 61.300 -0.171 0.000 1.374 116 I CB -0.931 37.109 38.000 0.066 0.000 1.057 116 I HN 0.282 nan 8.210 nan 0.000 0.413 117 A N 0.810 123.371 122.820 -0.432 0.000 1.902 117 A HA -0.227 4.089 4.320 -0.008 0.000 0.217 117 A C 2.293 179.548 177.584 -0.550 0.000 1.181 117 A CA 1.695 53.312 52.037 -0.701 0.000 0.623 117 A CB -0.414 17.676 19.000 -1.517 0.000 0.818 117 A HN 0.324 nan 8.150 nan 0.000 0.443 118 K N -0.238 119.905 120.400 -0.428 0.000 2.025 118 K HA 0.005 4.321 4.320 -0.008 0.000 0.207 118 K C 2.294 178.717 176.600 -0.295 0.000 1.049 118 K CA 1.137 57.258 56.287 -0.278 0.000 0.933 118 K CB -0.360 32.016 32.500 -0.206 0.000 0.714 118 K HN 0.405 nan 8.250 nan 0.000 0.438 119 A N 1.141 123.688 122.820 -0.455 0.000 1.978 119 A HA -0.119 4.196 4.320 -0.008 0.000 0.220 119 A C 1.873 179.310 177.584 -0.245 0.000 1.170 119 A CA 1.315 53.099 52.037 -0.422 0.000 0.636 119 A CB -0.508 18.082 19.000 -0.683 0.000 0.810 119 A HN 0.202 nan 8.150 nan 0.000 0.448 120 L N -1.689 119.396 121.223 -0.230 0.000 2.611 120 L HA 0.097 4.432 4.340 -0.008 0.000 0.229 120 L C 0.228 177.029 176.870 -0.116 0.000 1.137 120 L CA 0.084 54.837 54.840 -0.146 0.000 0.901 120 L CB -0.112 41.867 42.059 -0.133 0.000 1.098 120 L HN 0.350 nan 8.230 nan 0.000 0.456 121 K N 0.161 120.487 120.400 -0.124 0.000 3.069 121 K HA -0.239 4.076 4.320 -0.008 0.000 0.267 121 K C 1.014 177.591 176.600 -0.038 0.000 1.082 121 K CA 0.354 56.600 56.287 -0.069 0.000 0.782 121 K CB -1.973 30.501 32.500 -0.044 0.000 1.230 121 K HN 0.594 nan 8.250 nan 0.000 0.488 122 G N 0.431 109.178 108.800 -0.090 0.000 2.153 122 G HA2 -0.376 3.580 3.960 -0.008 0.000 0.252 122 G HA3 -0.376 3.580 3.960 -0.008 0.000 0.252 122 G C -0.146 174.761 174.900 0.012 0.000 0.994 122 G CA 0.951 46.044 45.100 -0.011 0.000 0.698 122 G HN 0.431 nan 8.290 nan 0.000 0.521 123 K N -0.555 119.827 120.400 -0.029 0.000 2.513 123 K HA 0.636 4.952 4.320 -0.008 0.000 0.251 123 K C 0.156 176.744 176.600 -0.020 0.000 0.939 123 K CA 0.052 56.334 56.287 -0.009 0.000 0.793 123 K CB 1.493 33.993 32.500 -0.000 0.000 1.241 123 K HN 1.446 nan 8.250 nan 0.000 0.431 124 G N 1.874 110.671 108.800 -0.006 0.000 2.369 124 G HA2 -0.005 3.950 3.960 -0.008 0.000 0.295 124 G HA3 -0.005 3.950 3.960 -0.008 0.000 0.295 124 G C -1.951 172.957 174.900 0.014 0.000 1.298 124 G CA -1.059 44.041 45.100 0.000 0.000 0.940 124 G HN 0.504 nan 8.290 nan 0.000 0.536 125 N N -0.527 118.186 118.700 0.022 0.000 2.419 125 N HA 0.643 5.378 4.740 -0.008 0.000 0.277 125 N C -0.393 175.151 175.510 0.056 0.000 1.006 125 N CA -0.283 52.789 53.050 0.037 0.000 0.923 125 N CB 1.921 40.427 38.487 0.032 0.000 1.140 125 N HN 0.504 nan 8.380 nan 0.000 0.488 126 V N 1.980 121.943 119.914 0.083 0.000 2.604 126 V HA 0.470 4.586 4.120 -0.008 0.000 0.305 126 V C -0.082 176.090 176.094 0.131 0.000 1.043 126 V CA -0.818 61.560 62.300 0.131 0.000 0.888 126 V CB 2.234 34.181 31.823 0.206 0.000 0.995 126 V HN 0.270 nan 8.190 nan 0.000 0.429 127 V N 3.550 123.533 119.914 0.116 0.000 2.513 127 V HA 0.481 4.596 4.120 -0.008 0.000 0.299 127 V C -0.158 175.972 176.094 0.061 0.000 1.035 127 V CA -0.504 61.841 62.300 0.075 0.000 0.889 127 V CB 1.776 33.623 31.823 0.040 0.000 0.988 127 V HN 0.962 nan 8.190 nan 0.000 0.440 128 E N 4.336 124.547 120.200 0.018 0.000 2.176 128 E HA 0.510 4.855 4.350 -0.008 0.000 0.267 128 E C -1.479 175.037 176.600 -0.140 0.000 0.893 128 E CA -0.643 55.704 56.400 -0.089 0.000 0.761 128 E CB 1.466 31.123 29.700 -0.071 0.000 1.133 128 E HN 0.609 nan 8.360 nan 0.000 0.409 129 L N 4.675 125.761 121.223 -0.228 0.000 2.264 129 L HA 0.350 4.685 4.340 -0.008 0.000 0.287 129 L C 0.050 176.734 176.870 -0.310 0.000 1.039 129 L CA -0.420 54.289 54.840 -0.219 0.000 0.829 129 L CB 1.013 42.963 42.059 -0.182 0.000 1.211 129 L HN 0.543 nan 8.230 nan 0.000 0.427 130 E N 1.463 121.502 120.200 -0.269 0.000 2.318 130 E HA 0.392 4.737 4.350 -0.008 0.000 0.265 130 E C 0.372 176.703 176.600 -0.449 0.000 1.069 130 E CA -0.416 55.788 56.400 -0.326 0.000 0.893 130 E CB 1.445 31.003 29.700 -0.238 0.000 1.076 130 E HN 0.667 nan 8.360 nan 0.000 0.414 131 G N 0.976 109.347 108.800 -0.716 0.000 2.509 131 G HA2 0.296 4.252 3.960 -0.008 0.000 0.269 131 G HA3 0.296 4.252 3.960 -0.008 0.000 0.269 131 G C -0.069 174.256 174.900 -0.959 0.000 1.416 131 G CA -0.828 43.399 45.100 -1.456 0.000 1.052 131 G HN 0.454 nan 8.290 nan 0.000 0.542 132 I N 2.357 122.301 120.570 -1.044 0.000 2.581 132 I HA 0.073 4.238 4.170 -0.008 0.000 0.285 132 I C -1.001 174.965 176.117 -0.251 0.000 1.129 132 I CA -1.128 59.947 61.300 -0.375 0.000 1.397 132 I CB 1.603 39.546 38.000 -0.096 0.000 1.399 132 I HN 0.317 nan 8.210 nan 0.000 0.537 133 P HA -0.122 nan 4.420 nan 0.000 0.222 133 P C 1.319 178.579 177.300 -0.066 0.000 1.147 133 P CA 0.966 63.994 63.100 -0.120 0.000 0.790 133 P CB 0.129 31.772 31.700 -0.095 0.000 0.780 134 G N -0.595 108.178 108.800 -0.045 0.000 2.848 134 G HA2 0.204 4.159 3.960 -0.008 0.000 0.208 134 G HA3 0.204 4.159 3.960 -0.008 0.000 0.208 134 G C 0.512 175.421 174.900 0.015 0.000 1.152 134 G CA 0.243 45.334 45.100 -0.015 0.000 0.789 134 G HN 0.466 nan 8.290 nan 0.000 0.531 135 A N 0.597 123.438 122.820 0.035 0.000 2.260 135 A HA 0.578 4.894 4.320 -0.008 0.000 0.314 135 A C 1.588 179.216 177.584 0.074 0.000 1.257 135 A CA 0.369 52.467 52.037 0.102 0.000 0.871 135 A CB 0.893 20.048 19.000 0.258 0.000 1.166 135 A HN 0.507 nan 8.150 nan 0.000 0.522 136 S N 2.987 118.726 115.700 0.066 0.000 2.387 136 S HA -0.228 4.238 4.470 -0.008 0.000 0.230 136 S C 1.949 176.588 174.600 0.065 0.000 1.035 136 S CA 1.667 59.897 58.200 0.050 0.000 1.014 136 S CB -0.649 62.579 63.200 0.046 0.000 0.836 136 S HN 1.434 nan 8.310 nan 0.000 0.466 137 A N 2.322 125.203 122.820 0.101 0.000 1.908 137 A HA 0.161 4.476 4.320 -0.008 0.000 0.218 137 A C 2.581 180.195 177.584 0.050 0.000 1.181 137 A CA 2.177 54.255 52.037 0.067 0.000 0.627 137 A CB -1.558 17.468 19.000 0.044 0.000 0.818 137 A HN 0.938 nan 8.150 nan 0.000 0.445 138 A N -0.396 122.492 122.820 0.113 0.000 1.855 138 A HA -0.123 4.192 4.320 -0.008 0.000 0.215 138 A C 2.239 179.792 177.584 -0.052 0.000 1.191 138 A CA 1.400 53.423 52.037 -0.023 0.000 0.613 138 A CB -0.521 18.340 19.000 -0.231 0.000 0.829 138 A HN 0.527 nan 8.150 nan 0.000 0.442 139 R N -0.283 120.199 120.500 -0.030 0.000 2.103 139 R HA -0.162 4.173 4.340 -0.008 0.000 0.242 139 R C 1.657 177.965 176.300 0.013 0.000 1.142 139 R CA 1.669 57.760 56.100 -0.015 0.000 0.960 139 R CB -0.534 29.760 30.300 -0.010 0.000 0.858 139 R HN 0.487 nan 8.270 nan 0.000 0.439 140 D N 0.023 120.435 120.400 0.021 0.000 2.117 140 D HA -0.099 4.536 4.640 -0.008 0.000 0.198 140 D C 2.011 178.348 176.300 0.062 0.000 0.982 140 D CA 1.107 55.130 54.000 0.039 0.000 0.828 140 D CB -0.120 40.706 40.800 0.043 0.000 0.967 140 D HN 0.168 nan 8.370 nan 0.000 0.464 141 R N 0.199 120.720 120.500 0.036 0.000 2.096 141 R HA -0.026 4.310 4.340 -0.008 0.000 0.235 141 R C 2.376 178.803 176.300 0.212 0.000 1.127 141 R CA 1.267 57.425 56.100 0.098 0.000 0.968 141 R CB -0.485 29.797 30.300 -0.029 0.000 0.861 141 R HN 0.162 nan 8.270 nan 0.000 0.440 142 G N 1.186 110.067 108.800 0.135 0.000 2.418 142 G HA2 -0.257 3.698 3.960 -0.008 0.000 0.217 142 G HA3 -0.257 3.698 3.960 -0.008 0.000 0.217 142 G C 1.188 176.204 174.900 0.193 0.000 1.158 142 G CA 0.595 45.796 45.100 0.168 0.000 0.771 142 G HN 0.232 nan 8.290 nan 0.000 0.545 143 K N 0.086 120.561 120.400 0.125 0.000 2.026 143 K HA -0.027 4.288 4.320 -0.008 0.000 0.208 143 K C 2.772 179.441 176.600 0.115 0.000 1.048 143 K CA 1.017 57.365 56.287 0.101 0.000 0.929 143 K CB -0.449 32.089 32.500 0.064 0.000 0.713 143 K HN 0.260 nan 8.250 nan 0.000 0.439 144 G N 0.733 109.613 108.800 0.133 0.000 2.418 144 G HA2 -0.272 3.684 3.960 -0.008 0.000 0.217 144 G HA3 -0.272 3.684 3.960 -0.008 0.000 0.217 144 G C 1.356 176.343 174.900 0.145 0.000 1.158 144 G CA 0.496 45.672 45.100 0.127 0.000 0.771 144 G HN 0.210 nan 8.290 nan 0.000 0.545 145 F N 1.782 121.761 119.950 0.048 0.000 2.102 145 F HA -0.042 4.481 4.527 -0.006 0.000 0.298 145 F C 2.307 178.131 175.800 0.039 0.000 1.105 145 F CA 1.829 59.837 58.000 0.013 0.000 1.239 145 F CB -0.091 38.956 39.000 0.079 0.000 0.991 145 F HN 0.069 nan 8.300 nan 0.000 0.474 146 D N 0.136 120.643 120.400 0.179 0.000 2.117 146 D HA -0.216 4.419 4.640 -0.008 0.000 0.197 146 D C 2.214 178.513 176.300 -0.003 0.000 0.987 146 D CA 1.458 55.502 54.000 0.073 0.000 0.829 146 D CB -0.434 40.434 40.800 0.113 0.000 0.961 146 D HN 0.516 nan 8.370 nan 0.000 0.460 147 E N 0.237 120.447 120.200 0.017 0.000 2.077 147 E HA -0.180 4.166 4.350 -0.008 0.000 0.193 147 E C 1.899 178.487 176.600 -0.020 0.000 0.989 147 E CA 1.164 57.567 56.400 0.004 0.000 0.800 147 E CB 0.036 29.749 29.700 0.022 0.000 0.746 147 E HN 0.178 nan 8.360 nan 0.000 0.452 148 A N 1.226 124.018 122.820 -0.047 0.000 1.872 148 A HA -0.092 4.223 4.320 -0.008 0.000 0.214 148 A C 2.147 179.721 177.584 -0.017 0.000 1.187 148 A CA 0.938 52.952 52.037 -0.038 0.000 0.614 148 A CB -0.374 18.586 19.000 -0.066 0.000 0.826 148 A HN 0.310 nan 8.150 nan 0.000 0.442 149 I N 0.242 120.704 120.570 -0.181 0.000 2.394 149 I HA -0.215 3.950 4.170 -0.008 0.000 0.251 149 I C 2.851 178.981 176.117 0.022 0.000 1.136 149 I CA 1.316 62.530 61.300 -0.143 0.000 1.425 149 I CB -1.401 36.361 38.000 -0.398 0.000 1.079 149 I HN 0.372 nan 8.210 nan 0.000 0.425 150 A N 1.088 123.900 122.820 -0.013 0.000 2.024 150 A HA -0.211 4.104 4.320 -0.008 0.000 0.220 150 A C 2.167 179.742 177.584 -0.015 0.000 1.164 150 A CA 1.352 53.388 52.037 -0.002 0.000 0.643 150 A CB -0.512 18.482 19.000 -0.010 0.000 0.806 150 A HN 0.422 nan 8.150 nan 0.000 0.451 151 K N -1.663 118.713 120.400 -0.039 0.000 2.515 151 K HA -0.058 4.257 4.320 -0.008 0.000 0.196 151 K C -0.682 175.717 176.600 -0.334 0.000 1.038 151 K CA 0.569 56.741 56.287 -0.192 0.000 0.967 151 K CB -0.102 32.229 32.500 -0.282 0.000 0.780 151 K HN 0.627 nan 8.250 nan 0.000 0.483 152 Y N 0.439 120.701 120.300 -0.065 0.000 2.919 152 Y HA 0.199 4.744 4.550 -0.008 0.000 0.341 152 Y C -1.931 173.941 175.900 -0.047 0.000 1.045 152 Y CA -2.530 55.535 58.100 -0.058 0.000 1.218 152 Y CB 1.162 39.577 38.460 -0.075 0.000 1.137 152 Y HN -0.027 nan 8.280 nan 0.000 0.577 153 P HA -0.146 nan 4.420 nan 0.000 0.219 153 P C 0.629 177.953 177.300 0.039 0.000 1.146 153 P CA 1.495 64.613 63.100 0.029 0.000 0.808 153 P CB 0.410 32.111 31.700 0.001 0.000 0.779 154 D N -1.053 119.379 120.400 0.053 0.000 2.349 154 D HA 0.068 4.704 4.640 -0.008 0.000 0.224 154 D C 0.670 176.992 176.300 0.036 0.000 1.029 154 D CA 0.397 54.421 54.000 0.040 0.000 0.879 154 D CB 0.019 40.841 40.800 0.036 0.000 0.906 154 D HN 0.269 nan 8.370 nan 0.000 0.528 155 I N 0.946 121.544 120.570 0.047 0.000 2.331 155 I HA 0.075 4.240 4.170 -0.008 0.000 0.292 155 I C -0.038 176.097 176.117 0.031 0.000 0.998 155 I CA -0.444 60.870 61.300 0.023 0.000 1.267 155 I CB 1.207 39.202 38.000 -0.010 0.000 1.386 155 I HN -0.437 nan 8.210 nan 0.000 0.476 156 K N 6.821 127.241 120.400 0.033 0.000 2.323 156 K HA 0.574 4.889 4.320 -0.008 0.000 0.259 156 K C -0.450 176.186 176.600 0.060 0.000 0.947 156 K CA -0.596 55.716 56.287 0.041 0.000 0.819 156 K CB 2.151 34.671 32.500 0.033 0.000 1.109 156 K HN 0.476 nan 8.250 nan 0.000 0.429 157 I N 3.351 123.967 120.570 0.077 0.000 2.347 157 I HA 0.012 4.177 4.170 -0.008 0.000 0.294 157 I C 1.615 177.776 176.117 0.074 0.000 1.090 157 I CA -0.148 61.216 61.300 0.108 0.000 1.314 157 I CB 0.996 39.084 38.000 0.147 0.000 1.423 157 I HN 0.630 nan 8.210 nan 0.000 0.503 158 V N 3.517 123.470 119.914 0.065 0.000 3.174 158 V HA 0.417 4.533 4.120 -0.008 0.000 0.254 158 V C 0.774 176.890 176.094 0.036 0.000 1.120 158 V CA 0.521 62.848 62.300 0.044 0.000 1.114 158 V CB -0.102 31.742 31.823 0.036 0.000 0.756 158 V HN 0.677 nan 8.190 nan 0.000 0.467 159 A N 0.123 122.968 122.820 0.041 0.000 2.547 159 A HA 0.765 5.081 4.320 -0.008 0.000 0.297 159 A C -0.755 176.845 177.584 0.026 0.000 1.056 159 A CA -0.662 51.390 52.037 0.026 0.000 0.688 159 A CB 1.798 20.807 19.000 0.015 0.000 1.282 159 A HN 0.267 nan 8.150 nan 0.000 0.400 160 K N 2.213 122.620 120.400 0.011 0.000 2.690 160 K HA 0.487 4.803 4.320 -0.008 0.000 0.243 160 K C -1.409 175.174 176.600 -0.028 0.000 0.982 160 K CA -0.071 56.215 56.287 -0.002 0.000 0.955 160 K CB 1.009 33.523 32.500 0.024 0.000 1.185 160 K HN 0.836 nan 8.250 nan 0.000 0.467 161 Q N 1.741 121.508 119.800 -0.054 0.000 2.345 161 Q HA 0.507 4.843 4.340 -0.008 0.000 0.275 161 Q C -1.197 174.742 176.000 -0.101 0.000 1.063 161 Q CA -1.050 54.714 55.803 -0.065 0.000 0.819 161 Q CB 2.379 31.087 28.738 -0.049 0.000 1.356 161 Q HN 0.672 nan 8.270 nan 0.000 0.418 162 A N 0.957 123.712 122.820 -0.109 0.000 2.388 162 A HA 0.632 4.947 4.320 -0.008 0.000 0.257 162 A C 0.227 177.731 177.584 -0.133 0.000 1.095 162 A CA 0.276 52.223 52.037 -0.151 0.000 0.791 162 A CB 0.314 19.227 19.000 -0.146 0.000 1.029 162 A HN 0.802 nan 8.150 nan 0.000 0.489 163 A N 2.170 124.892 122.820 -0.163 0.000 2.568 163 A HA 0.482 4.797 4.320 -0.008 0.000 0.287 163 A C -0.019 177.500 177.584 -0.108 0.000 0.967 163 A CA 0.221 52.191 52.037 -0.112 0.000 1.004 163 A CB -0.076 18.870 19.000 -0.090 0.000 1.233 163 A HN 0.819 nan 8.150 nan 0.000 0.513 164 D N -0.800 119.496 120.400 -0.174 0.000 2.737 164 D HA -0.240 4.395 4.640 -0.008 0.000 0.233 164 D C 0.021 176.329 176.300 0.014 0.000 1.155 164 D CA 1.438 55.355 54.000 -0.139 0.000 0.667 164 D CB -1.780 38.984 40.800 -0.059 0.000 1.060 164 D HN 0.613 nan 8.370 nan 0.000 0.427 165 F N -1.666 118.250 119.950 -0.056 0.000 3.084 165 F HA -0.278 4.245 4.527 -0.007 0.000 0.286 165 F C 0.713 176.502 175.800 -0.018 0.000 0.855 165 F CA 1.030 59.000 58.000 -0.049 0.000 1.091 165 F CB -1.698 37.290 39.000 -0.020 0.000 1.177 165 F HN 0.211 nan 8.300 nan 0.000 0.542 166 D N -1.181 119.301 120.400 0.137 0.000 2.619 166 D HA 0.435 5.071 4.640 -0.008 0.000 0.241 166 D C 0.988 177.317 176.300 0.048 0.000 1.087 166 D CA -0.661 53.391 54.000 0.087 0.000 0.851 166 D CB 1.164 42.002 40.800 0.063 0.000 1.474 166 D HN 0.054 nan 8.370 nan 0.000 0.478 167 R N 1.645 122.171 120.500 0.042 0.000 2.075 167 R HA -0.063 4.273 4.340 -0.008 0.000 0.232 167 R C 1.306 177.616 176.300 0.016 0.000 1.126 167 R CA 1.329 57.445 56.100 0.026 0.000 0.963 167 R CB 0.009 30.325 30.300 0.027 0.000 0.858 167 R HN 0.423 nan 8.270 nan 0.000 0.435 168 S N 0.668 116.378 115.700 0.017 0.000 2.355 168 S HA -0.119 4.347 4.470 -0.008 0.000 0.222 168 S C 1.687 176.289 174.600 0.003 0.000 1.031 168 S CA 1.371 59.577 58.200 0.010 0.000 0.993 168 S CB -0.139 63.068 63.200 0.011 0.000 0.859 168 S HN 0.191 nan 8.310 nan 0.000 0.453 169 K N 1.611 122.013 120.400 0.002 0.000 2.211 169 K HA 0.043 4.359 4.320 -0.008 0.000 0.203 169 K C 1.873 178.463 176.600 -0.018 0.000 1.050 169 K CA 1.187 57.469 56.287 -0.010 0.000 0.945 169 K CB -0.883 31.609 32.500 -0.013 0.000 0.732 169 K HN 0.294 nan 8.250 nan 0.000 0.451 170 G N 0.824 109.617 108.800 -0.013 0.000 2.402 170 G HA2 -0.213 3.743 3.960 -0.008 0.000 0.216 170 G HA3 -0.213 3.743 3.960 -0.008 0.000 0.216 170 G C 1.406 176.297 174.900 -0.015 0.000 1.162 170 G CA 0.847 45.935 45.100 -0.021 0.000 0.777 170 G HN 0.335 nan 8.290 nan 0.000 0.539 171 L N 1.830 123.049 121.223 -0.007 0.000 1.970 171 L HA -0.122 4.213 4.340 -0.008 0.000 0.212 171 L C 3.184 180.050 176.870 -0.007 0.000 1.071 171 L CA 2.983 57.821 54.840 -0.004 0.000 0.751 171 L CB -0.800 41.259 42.059 -0.000 0.000 0.889 171 L HN 0.332 nan 8.230 nan 0.000 0.432 172 S N -1.538 114.157 115.700 -0.008 0.000 2.368 172 S HA -0.164 4.302 4.470 -0.008 0.000 0.225 172 S C 1.928 176.521 174.600 -0.013 0.000 1.030 172 S CA 1.436 59.631 58.200 -0.009 0.000 0.999 172 S CB -1.244 61.950 63.200 -0.009 0.000 0.844 172 S HN 0.282 nan 8.310 nan 0.000 0.459 173 V N 1.532 121.434 119.914 -0.019 0.000 2.295 173 V HA -0.120 3.996 4.120 -0.008 0.000 0.246 173 V C 2.664 178.746 176.094 -0.020 0.000 1.049 173 V CA 2.216 64.501 62.300 -0.024 0.000 1.024 173 V CB -0.786 31.014 31.823 -0.038 0.000 0.648 173 V HN 0.484 nan 8.190 nan 0.000 0.447 174 M N -0.006 119.583 119.600 -0.018 0.000 2.159 174 M HA -0.144 4.331 4.480 -0.008 0.000 0.263 174 M C 1.934 178.230 176.300 -0.006 0.000 1.063 174 M CA 1.681 56.973 55.300 -0.012 0.000 1.110 174 M CB -0.604 31.990 32.600 -0.010 0.000 1.374 174 M HN 0.375 nan 8.290 nan 0.000 0.411 175 E N -0.181 120.016 120.200 -0.005 0.000 2.048 175 E HA -0.264 4.081 4.350 -0.008 0.000 0.202 175 E C 1.772 178.370 176.600 -0.003 0.000 1.021 175 E CA 1.665 58.063 56.400 -0.003 0.000 0.825 175 E CB -0.401 29.298 29.700 -0.003 0.000 0.756 175 E HN 0.548 nan 8.360 nan 0.000 0.454 176 N N 0.666 119.362 118.700 -0.005 0.000 2.094 176 N HA -0.175 4.561 4.740 -0.008 0.000 0.191 176 N C 1.928 177.436 175.510 -0.003 0.000 1.023 176 N CA 1.094 54.141 53.050 -0.005 0.000 0.857 176 N CB -0.319 38.163 38.487 -0.008 0.000 1.013 176 N HN 0.218 nan 8.380 nan 0.000 0.426 177 I N 0.734 121.301 120.570 -0.004 0.000 2.202 177 I HA -0.192 3.973 4.170 -0.008 0.000 0.242 177 I C 2.072 178.191 176.117 0.004 0.000 1.091 177 I CA 0.610 61.909 61.300 -0.001 0.000 1.368 177 I CB -0.213 37.785 38.000 -0.002 0.000 1.058 177 I HN 0.045 nan 8.210 nan 0.000 0.410 178 L N 0.331 121.556 121.223 0.004 0.000 2.043 178 L HA -0.299 4.037 4.340 -0.008 0.000 0.212 178 L C 2.715 179.588 176.870 0.005 0.000 1.075 178 L CA 1.670 56.514 54.840 0.006 0.000 0.752 178 L CB -0.632 41.430 42.059 0.006 0.000 0.891 178 L HN 0.401 nan 8.230 nan 0.000 0.432 179 Q N -0.071 119.731 119.800 0.003 0.000 2.119 179 Q HA -0.181 4.155 4.340 -0.008 0.000 0.201 179 Q C 2.047 178.049 176.000 0.004 0.000 0.972 179 Q CA 1.573 57.378 55.803 0.003 0.000 0.847 179 Q CB 0.011 28.750 28.738 0.001 0.000 0.903 179 Q HN 0.513 nan 8.270 nan 0.000 0.433 180 A N -0.291 122.531 122.820 0.004 0.000 2.195 180 A HA 0.079 4.394 4.320 -0.008 0.000 0.210 180 A C 0.358 177.946 177.584 0.007 0.000 1.165 180 A CA 0.128 52.167 52.037 0.004 0.000 0.806 180 A CB 0.483 19.485 19.000 0.003 0.000 0.847 180 A HN 0.264 nan 8.150 nan 0.000 0.482 181 Q N -0.315 119.490 119.800 0.008 0.000 2.533 181 Q HA 0.234 4.569 4.340 -0.008 0.000 0.251 181 Q C -2.408 173.599 176.000 0.012 0.000 0.966 181 Q CA -1.650 54.160 55.803 0.011 0.000 0.714 181 Q CB 1.885 30.632 28.738 0.014 0.000 1.284 181 Q HN 0.264 nan 8.270 nan 0.000 0.478 182 P HA -0.070 nan 4.420 nan 0.000 0.229 182 P C 0.042 177.349 177.300 0.012 0.000 1.160 182 P CA 0.727 63.833 63.100 0.010 0.000 0.777 182 P CB 0.692 32.397 31.700 0.008 0.000 0.814 183 K N 0.877 121.285 120.400 0.013 0.000 2.521 183 K HA 0.463 4.778 4.320 -0.008 0.000 0.248 183 K C -1.155 175.457 176.600 0.020 0.000 0.978 183 K CA -0.533 55.763 56.287 0.015 0.000 0.947 183 K CB 0.333 32.841 32.500 0.013 0.000 1.165 183 K HN -0.093 nan 8.250 nan 0.000 0.445 184 I N 3.784 124.367 120.570 0.022 0.000 2.478 184 I HA 0.190 4.355 4.170 -0.008 0.000 0.287 184 I C -0.056 176.079 176.117 0.029 0.000 1.042 184 I CA -0.607 60.710 61.300 0.029 0.000 1.067 184 I CB 2.051 40.069 38.000 0.030 0.000 1.233 184 I HN 0.647 nan 8.210 nan 0.000 0.431 185 D N 4.635 125.055 120.400 0.033 0.000 2.388 185 D HA 0.300 4.936 4.640 -0.008 0.000 0.208 185 D C 0.394 176.718 176.300 0.040 0.000 1.035 185 D CA 0.507 54.523 54.000 0.027 0.000 0.875 185 D CB 1.348 42.156 40.800 0.013 0.000 0.984 185 D HN 0.549 nan 8.370 nan 0.000 0.508 186 A N 0.280 123.137 122.820 0.063 0.000 2.604 186 A HA 0.558 4.873 4.320 -0.008 0.000 0.295 186 A C -1.478 176.177 177.584 0.118 0.000 1.067 186 A CA -0.520 51.575 52.037 0.095 0.000 0.683 186 A CB 1.823 20.887 19.000 0.107 0.000 1.281 186 A HN -0.110 nan 8.150 nan 0.000 0.407 187 V N 1.706 121.699 119.914 0.132 0.000 2.483 187 V HA 0.513 4.628 4.120 -0.008 0.000 0.297 187 V C -1.229 174.976 176.094 0.184 0.000 1.027 187 V CA -0.327 62.045 62.300 0.120 0.000 0.855 187 V CB 1.467 33.329 31.823 0.065 0.000 0.995 187 V HN 0.845 nan 8.190 nan 0.000 0.424 188 F N 5.349 125.267 119.950 -0.053 0.000 2.385 188 F HA 0.793 5.317 4.527 -0.005 0.000 0.360 188 F C 0.328 176.025 175.800 -0.171 0.000 1.122 188 F CA -1.209 56.695 58.000 -0.160 0.000 1.090 188 F CB 0.818 39.485 39.000 -0.556 0.000 1.150 188 F HN 0.560 nan 8.300 nan 0.000 0.472 189 A N 5.659 128.225 122.820 -0.424 0.000 2.305 189 A HA 0.364 4.679 4.320 -0.008 0.000 0.322 189 A C 0.563 177.663 177.584 -0.807 0.000 1.187 189 A CA -0.517 51.207 52.037 -0.522 0.000 0.825 189 A CB 0.757 19.640 19.000 -0.195 0.000 1.164 189 A HN 0.887 nan 8.150 nan 0.000 0.498 190 Q N 0.613 119.971 119.800 -0.736 0.000 2.482 190 Q HA -0.032 4.304 4.340 -0.008 0.000 0.209 190 Q C 0.148 176.117 176.000 -0.052 0.000 0.961 190 Q CA 0.605 56.086 55.803 -0.536 0.000 0.945 190 Q CB -0.003 28.500 28.738 -0.392 0.000 1.012 190 Q HN 0.848 nan 8.270 nan 0.000 0.515 191 N N -1.820 116.890 118.700 0.017 0.000 2.825 191 N HA 0.034 4.769 4.740 -0.008 0.000 0.253 191 N C -0.490 175.033 175.510 0.021 0.000 1.426 191 N CA -0.467 52.602 53.050 0.032 0.000 0.851 191 N CB 0.705 39.127 38.487 -0.108 0.000 1.470 191 N HN -0.343 nan 8.380 nan 0.000 0.517 192 D N 0.105 120.512 120.400 0.012 0.000 2.144 192 D HA -0.089 4.546 4.640 -0.008 0.000 0.200 192 D C 1.102 177.409 176.300 0.012 0.000 0.978 192 D CA 1.165 55.174 54.000 0.014 0.000 0.833 192 D CB 0.248 41.055 40.800 0.011 0.000 0.961 192 D HN 0.527 nan 8.370 nan 0.000 0.470 193 E N 0.330 120.538 120.200 0.014 0.000 2.051 193 E HA -0.120 4.225 4.350 -0.008 0.000 0.192 193 E C 2.260 178.875 176.600 0.026 0.000 0.991 193 E CA 0.652 57.069 56.400 0.028 0.000 0.799 193 E CB -0.262 29.465 29.700 0.044 0.000 0.748 193 E HN 0.409 nan 8.360 nan 0.000 0.449 194 M N 0.144 119.762 119.600 0.030 0.000 2.159 194 M HA -0.118 4.358 4.480 -0.008 0.000 0.263 194 M C 2.408 178.700 176.300 -0.014 0.000 1.063 194 M CA 1.418 56.719 55.300 0.002 0.000 1.110 194 M CB -0.335 32.253 32.600 -0.021 0.000 1.374 194 M HN 0.040 nan 8.290 nan 0.000 0.411 195 A N 0.683 123.496 122.820 -0.012 0.000 1.902 195 A HA -0.114 4.202 4.320 -0.008 0.000 0.217 195 A C 2.093 179.680 177.584 0.006 0.000 1.181 195 A CA 1.363 53.397 52.037 -0.005 0.000 0.623 195 A CB -0.868 18.138 19.000 0.009 0.000 0.818 195 A HN 0.455 nan 8.150 nan 0.000 0.443 196 L N -0.781 120.447 121.223 0.009 0.000 2.093 196 L HA -0.083 4.252 4.340 -0.008 0.000 0.208 196 L C 2.813 179.688 176.870 0.009 0.000 1.085 196 L CA 0.999 55.846 54.840 0.010 0.000 0.755 196 L CB -0.769 41.297 42.059 0.012 0.000 0.904 196 L HN 0.474 nan 8.230 nan 0.000 0.435 197 G N -0.351 108.454 108.800 0.007 0.000 2.422 197 G HA2 -0.221 3.735 3.960 -0.008 0.000 0.218 197 G HA3 -0.221 3.735 3.960 -0.008 0.000 0.218 197 G C 1.780 176.681 174.900 0.001 0.000 1.146 197 G CA 0.775 45.877 45.100 0.004 0.000 0.769 197 G HN 0.451 nan 8.290 nan 0.000 0.547 198 A N 0.677 123.496 122.820 -0.002 0.000 1.930 198 A HA 0.087 4.402 4.320 -0.008 0.000 0.217 198 A C 2.381 179.969 177.584 0.006 0.000 1.175 198 A CA 1.128 53.164 52.037 -0.002 0.000 0.627 198 A CB -0.325 18.671 19.000 -0.007 0.000 0.815 198 A HN 0.371 nan 8.150 nan 0.000 0.443 199 I N -0.293 120.283 120.570 0.010 0.000 2.163 199 I HA -0.297 3.869 4.170 -0.008 0.000 0.243 199 I C 2.756 178.880 176.117 0.011 0.000 1.085 199 I CA 1.738 63.047 61.300 0.014 0.000 1.347 199 I CB -0.297 37.712 38.000 0.016 0.000 1.044 199 I HN 0.189 nan 8.210 nan 0.000 0.408 200 K N 0.463 120.869 120.400 0.009 0.000 2.044 200 K HA -0.176 4.139 4.320 -0.008 0.000 0.210 200 K C 2.237 178.841 176.600 0.007 0.000 1.049 200 K CA 1.314 57.606 56.287 0.008 0.000 0.927 200 K CB -1.165 31.340 32.500 0.007 0.000 0.713 200 K HN 0.574 nan 8.250 nan 0.000 0.443 201 A N 0.532 123.355 122.820 0.005 0.000 1.940 201 A HA -0.096 4.219 4.320 -0.008 0.000 0.219 201 A C 2.270 179.858 177.584 0.007 0.000 1.176 201 A CA 1.873 53.912 52.037 0.005 0.000 0.631 201 A CB -0.577 18.424 19.000 0.002 0.000 0.814 201 A HN 0.442 nan 8.150 nan 0.000 0.446 202 I N -0.614 119.962 120.570 0.009 0.000 2.252 202 I HA -0.233 3.932 4.170 -0.008 0.000 0.245 202 I C 2.474 178.598 176.117 0.011 0.000 1.102 202 I CA 1.522 62.830 61.300 0.012 0.000 1.385 202 I CB -0.381 37.629 38.000 0.016 0.000 1.064 202 I HN 0.406 nan 8.210 nan 0.000 0.414 203 E N 0.866 121.073 120.200 0.011 0.000 2.106 203 E HA -0.184 4.162 4.350 -0.008 0.000 0.192 203 E C 2.331 178.936 176.600 0.008 0.000 0.984 203 E CA 1.154 57.560 56.400 0.010 0.000 0.806 203 E CB -0.153 29.553 29.700 0.010 0.000 0.750 203 E HN 0.512 nan 8.360 nan 0.000 0.458 204 A N 1.531 124.355 122.820 0.007 0.000 1.873 204 A HA -0.055 4.261 4.320 -0.008 0.000 0.215 204 A C 2.338 179.926 177.584 0.006 0.000 1.186 204 A CA 1.529 53.570 52.037 0.006 0.000 0.616 204 A CB -0.507 18.496 19.000 0.005 0.000 0.823 204 A HN 0.271 nan 8.150 nan 0.000 0.442 205 A N -1.050 121.774 122.820 0.006 0.000 2.239 205 A HA 0.090 4.405 4.320 -0.008 0.000 0.209 205 A C 0.787 178.376 177.584 0.007 0.000 1.171 205 A CA 0.633 52.674 52.037 0.006 0.000 0.768 205 A CB -0.571 18.433 19.000 0.007 0.000 0.790 205 A HN 0.542 nan 8.150 nan 0.000 0.478 206 N N -0.001 118.703 118.700 0.008 0.000 2.725 206 N HA -0.126 4.610 4.740 -0.008 0.000 0.251 206 N C -0.667 174.849 175.510 0.009 0.000 1.031 206 N CA 0.751 53.806 53.050 0.008 0.000 0.720 206 N CB -0.591 37.901 38.487 0.007 0.000 0.930 206 N HN 0.513 nan 8.380 nan 0.000 0.543 207 R N 0.618 121.124 120.500 0.011 0.000 2.457 207 R HA 0.267 4.602 4.340 -0.008 0.000 0.284 207 R C 1.413 177.722 176.300 0.014 0.000 1.024 207 R CA -0.490 55.617 56.100 0.013 0.000 1.025 207 R CB 1.080 31.388 30.300 0.014 0.000 1.063 207 R HN 0.221 nan 8.270 nan 0.000 0.493 208 Q N 0.322 120.131 119.800 0.015 0.000 1.714 208 Q HA 0.163 4.498 4.340 -0.008 0.000 0.383 208 Q C 1.134 177.145 176.000 0.019 0.000 0.936 208 Q CA 1.488 57.300 55.803 0.015 0.000 0.888 208 Q CB -0.098 28.648 28.738 0.013 0.000 0.973 208 Q HN 0.944 nan 8.270 nan 0.000 0.420 209 G N -0.252 108.561 108.800 0.021 0.000 2.699 209 G HA2 -0.153 3.802 3.960 -0.008 0.000 0.198 209 G HA3 -0.153 3.802 3.960 -0.008 0.000 0.198 209 G C 0.115 175.030 174.900 0.024 0.000 1.033 209 G CA -0.058 45.054 45.100 0.019 0.000 0.728 209 G HN 0.244 nan 8.290 nan 0.000 0.484 210 I N 2.395 122.983 120.570 0.031 0.000 2.354 210 I HA 0.465 4.630 4.170 -0.008 0.000 0.292 210 I C 0.102 176.253 176.117 0.057 0.000 0.989 210 I CA -0.950 60.374 61.300 0.041 0.000 1.188 210 I CB 1.809 39.834 38.000 0.040 0.000 1.342 210 I HN 0.013 nan 8.210 nan 0.000 0.457 211 I N 6.919 127.531 120.570 0.070 0.000 2.363 211 I HA 0.124 4.290 4.170 -0.008 0.000 0.292 211 I C -0.260 175.938 176.117 0.135 0.000 1.075 211 I CA -0.197 61.168 61.300 0.108 0.000 1.333 211 I CB 0.645 38.708 38.000 0.105 0.000 1.415 211 I HN 0.232 nan 8.210 nan 0.000 0.502 212 V N 7.904 127.895 119.914 0.128 0.000 2.370 212 V HA 0.362 4.477 4.120 -0.008 0.000 0.283 212 V C 0.028 176.209 176.094 0.144 0.000 1.023 212 V CA -0.612 61.761 62.300 0.122 0.000 0.857 212 V CB 1.823 33.691 31.823 0.076 0.000 0.985 212 V HN 0.364 nan 8.190 nan 0.000 0.443 213 V N 4.434 124.465 119.914 0.195 0.000 2.448 213 V HA 0.772 4.888 4.120 -0.008 0.000 0.295 213 V C 0.705 176.949 176.094 0.251 0.000 1.025 213 V CA -0.054 62.374 62.300 0.212 0.000 0.859 213 V CB 1.569 33.571 31.823 0.298 0.000 0.988 213 V HN 0.944 nan 8.190 nan 0.000 0.431 214 G N 2.573 111.466 108.800 0.156 0.000 2.702 214 G HA2 0.714 4.669 3.960 -0.008 0.000 0.254 214 G HA3 0.714 4.669 3.960 -0.008 0.000 0.254 214 G C -1.593 173.462 174.900 0.258 0.000 1.380 214 G CA -0.411 44.776 45.100 0.144 0.000 1.042 214 G HN 0.445 nan 8.290 nan 0.000 0.557 215 F N -0.751 119.215 119.950 0.026 0.000 2.605 215 F HA 0.469 4.992 4.527 -0.006 0.000 0.320 215 F C -0.306 175.450 175.800 -0.073 0.000 1.159 215 F CA -0.493 57.519 58.000 0.021 0.000 0.999 215 F CB 2.247 41.273 39.000 0.043 0.000 1.258 215 F HN 0.538 nan 8.300 nan 0.000 0.464 216 D N 2.321 122.695 120.400 -0.042 0.000 2.663 216 D HA -0.017 4.618 4.640 -0.008 0.000 0.229 216 D C 0.972 177.281 176.300 0.015 0.000 0.497 216 D CA 1.083 55.103 54.000 0.034 0.000 0.890 216 D CB -1.070 39.756 40.800 0.044 0.000 1.523 216 D HN 1.146 nan 8.370 nan 0.000 0.688 217 G N 1.338 110.118 108.800 -0.033 0.000 2.182 217 G HA2 -0.179 3.776 3.960 -0.008 0.000 0.248 217 G HA3 -0.179 3.776 3.960 -0.008 0.000 0.248 217 G C 0.364 175.259 174.900 -0.009 0.000 1.042 217 G CA 1.321 46.398 45.100 -0.038 0.000 0.775 217 G HN 0.945 nan 8.290 nan 0.000 0.501 218 T N -2.470 112.090 114.554 0.010 0.000 2.856 218 T HA 0.470 4.815 4.350 -0.008 0.000 0.306 218 T C 1.391 176.087 174.700 -0.006 0.000 1.062 218 T CA 0.461 62.566 62.100 0.009 0.000 1.083 218 T CB 1.432 70.314 68.868 0.023 0.000 0.984 218 T HN 0.080 nan 8.240 nan 0.000 0.542 219 E N 1.219 121.414 120.200 -0.009 0.000 2.070 219 E HA -0.156 4.189 4.350 -0.008 0.000 0.197 219 E C 1.798 178.394 176.600 -0.007 0.000 1.004 219 E CA 1.591 57.985 56.400 -0.011 0.000 0.805 219 E CB -0.435 29.258 29.700 -0.012 0.000 0.744 219 E HN 0.727 nan 8.360 nan 0.000 0.451 220 D N 0.307 120.707 120.400 -0.001 0.000 2.149 220 D HA -0.116 4.519 4.640 -0.008 0.000 0.198 220 D C 1.789 178.089 176.300 -0.000 0.000 0.990 220 D CA 1.457 55.458 54.000 0.002 0.000 0.839 220 D CB -0.273 40.531 40.800 0.007 0.000 0.948 220 D HN 0.192 nan 8.370 nan 0.000 0.460 221 A N 0.540 123.359 122.820 -0.002 0.000 1.873 221 A HA -0.097 4.218 4.320 -0.008 0.000 0.215 221 A C 2.339 179.914 177.584 -0.014 0.000 1.186 221 A CA 0.826 52.860 52.037 -0.006 0.000 0.616 221 A CB -0.735 18.260 19.000 -0.008 0.000 0.823 221 A HN 0.213 nan 8.150 nan 0.000 0.442 222 L N -0.675 120.537 121.223 -0.019 0.000 2.131 222 L HA -0.192 4.143 4.340 -0.008 0.000 0.210 222 L C 2.612 179.472 176.870 -0.016 0.000 1.092 222 L CA 1.912 56.738 54.840 -0.024 0.000 0.759 222 L CB -0.472 41.572 42.059 -0.026 0.000 0.903 222 L HN 0.507 nan 8.230 nan 0.000 0.435 223 K N 0.683 121.077 120.400 -0.011 0.000 2.057 223 K HA -0.130 4.185 4.320 -0.008 0.000 0.206 223 K C 2.199 178.797 176.600 -0.003 0.000 1.050 223 K CA 1.182 57.465 56.287 -0.006 0.000 0.935 223 K CB -0.072 32.426 32.500 -0.004 0.000 0.715 223 K HN 0.209 nan 8.250 nan 0.000 0.439 224 A N 1.156 123.975 122.820 -0.002 0.000 1.978 224 A HA -0.141 4.174 4.320 -0.008 0.000 0.220 224 A C 2.036 179.621 177.584 0.002 0.000 1.170 224 A CA 1.505 53.544 52.037 0.002 0.000 0.636 224 A CB -0.553 18.450 19.000 0.005 0.000 0.810 224 A HN 0.370 nan 8.150 nan 0.000 0.448 225 I N -0.837 119.730 120.570 -0.006 0.000 2.233 225 I HA -0.218 3.948 4.170 -0.008 0.000 0.243 225 I C 2.404 178.518 176.117 -0.004 0.000 1.093 225 I CA 1.390 62.684 61.300 -0.009 0.000 1.380 225 I CB -0.254 37.728 38.000 -0.029 0.000 1.067 225 I HN 0.229 nan 8.210 nan 0.000 0.413 226 K N 0.884 121.280 120.400 -0.007 0.000 2.063 226 K HA -0.210 4.105 4.320 -0.008 0.000 0.208 226 K C 1.787 178.388 176.600 0.002 0.000 1.048 226 K CA 1.574 57.859 56.287 -0.003 0.000 0.928 226 K CB -0.176 32.321 32.500 -0.005 0.000 0.713 226 K HN 0.367 nan 8.250 nan 0.000 0.442 227 E N -0.624 119.578 120.200 0.003 0.000 2.482 227 E HA -0.021 4.325 4.350 -0.008 0.000 0.196 227 E C 0.895 177.501 176.600 0.010 0.000 1.047 227 E CA 0.374 56.778 56.400 0.006 0.000 0.869 227 E CB 0.216 29.920 29.700 0.006 0.000 0.836 227 E HN 0.509 nan 8.360 nan 0.000 0.520 228 G N 1.547 110.354 108.800 0.013 0.000 2.162 228 G HA2 -0.373 3.582 3.960 -0.008 0.000 0.260 228 G HA3 -0.373 3.582 3.960 -0.008 0.000 0.260 228 G C 0.865 175.779 174.900 0.024 0.000 0.976 228 G CA 0.803 45.915 45.100 0.020 0.000 0.655 228 G HN 0.273 nan 8.290 nan 0.000 0.533 229 K N -1.081 119.330 120.400 0.020 0.000 2.167 229 K HA 0.311 4.626 4.320 -0.008 0.000 0.203 229 K C 1.332 177.949 176.600 0.029 0.000 1.052 229 K CA 0.848 57.149 56.287 0.022 0.000 0.956 229 K CB 0.266 32.776 32.500 0.017 0.000 0.735 229 K HN 0.501 nan 8.250 nan 0.000 0.451 230 M N -0.507 119.108 119.600 0.026 0.000 2.383 230 M HA 0.289 4.765 4.480 -0.008 0.000 0.325 230 M C 0.008 176.328 176.300 0.033 0.000 1.092 230 M CA -0.305 55.014 55.300 0.031 0.000 0.961 230 M CB 1.910 34.520 32.600 0.017 0.000 1.672 230 M HN 0.049 nan 8.290 nan 0.000 0.438 231 A N 3.606 126.464 122.820 0.063 0.000 1.898 231 A HA 0.590 4.906 4.320 -0.008 0.000 0.214 231 A C 0.650 178.203 177.584 -0.052 0.000 1.183 231 A CA 1.293 53.386 52.037 0.092 0.000 0.622 231 A CB -0.068 19.084 19.000 0.254 0.000 0.824 231 A HN 0.924 nan 8.150 nan 0.000 0.444 232 A N -3.072 119.671 122.820 -0.128 0.000 2.586 232 A HA 0.646 4.962 4.320 -0.008 0.000 0.290 232 A C -0.525 176.957 177.584 -0.170 0.000 1.086 232 A CA 0.310 52.163 52.037 -0.307 0.000 0.665 232 A CB 0.533 19.033 19.000 -0.833 0.000 1.279 232 A HN 0.508 nan 8.150 nan 0.000 0.423 233 T N 0.042 114.481 114.554 -0.191 0.000 2.868 233 T HA 0.545 4.890 4.350 -0.008 0.000 0.306 233 T C -1.538 173.024 174.700 -0.231 0.000 1.224 233 T CA -0.421 61.596 62.100 -0.137 0.000 1.012 233 T CB 0.799 69.611 68.868 -0.094 0.000 1.221 233 T HN 0.596 nan 8.240 nan 0.000 0.499 234 I N 3.546 123.909 120.570 -0.346 0.000 2.287 234 I HA 0.417 4.582 4.170 -0.008 0.000 0.290 234 I C 0.990 176.769 176.117 -0.562 0.000 1.069 234 I CA -0.832 60.132 61.300 -0.561 0.000 1.237 234 I CB -0.052 37.346 38.000 -1.004 0.000 1.418 234 I HN 0.765 nan 8.210 nan 0.000 0.481 235 A N 7.479 130.116 122.820 -0.305 0.000 2.454 235 A HA 0.333 4.648 4.320 -0.008 0.000 0.260 235 A C 0.436 177.932 177.584 -0.147 0.000 1.106 235 A CA -0.146 51.780 52.037 -0.186 0.000 0.780 235 A CB 0.330 19.259 19.000 -0.117 0.000 1.044 235 A HN 0.750 nan 8.150 nan 0.000 0.498 236 Q N 0.648 120.421 119.800 -0.047 0.000 2.252 236 Q HA 0.418 4.753 4.340 -0.008 0.000 0.256 236 Q C -0.744 175.284 176.000 0.048 0.000 1.020 236 Q CA -0.570 55.271 55.803 0.064 0.000 0.913 236 Q CB 1.270 30.159 28.738 0.252 0.000 1.286 236 Q HN 0.792 nan 8.270 nan 0.000 0.480 237 Q N 0.938 120.763 119.800 0.042 0.000 2.851 237 Q HA 0.186 4.522 4.340 -0.008 0.000 0.331 237 Q C -1.911 174.037 176.000 -0.087 0.000 0.979 237 Q CA -1.563 54.223 55.803 -0.030 0.000 0.955 237 Q CB 0.968 29.687 28.738 -0.032 0.000 1.298 237 Q HN 0.369 nan 8.270 nan 0.000 0.432 238 P HA -0.258 nan 4.420 nan 0.000 0.216 238 P C 1.053 178.183 177.300 -0.282 0.000 1.153 238 P CA 1.494 64.311 63.100 -0.472 0.000 0.858 238 P CB 0.329 31.404 31.700 -1.041 0.000 0.789 239 A N -0.344 122.350 122.820 -0.211 0.000 1.933 239 A HA -0.162 4.154 4.320 -0.008 0.000 0.218 239 A C 2.225 179.747 177.584 -0.102 0.000 1.175 239 A CA 1.529 53.481 52.037 -0.141 0.000 0.628 239 A CB -1.611 17.324 19.000 -0.110 0.000 0.814 239 A HN 0.184 nan 8.150 nan 0.000 0.444 240 L N -0.653 120.515 121.223 -0.091 0.000 2.141 240 L HA -0.077 4.258 4.340 -0.008 0.000 0.209 240 L C 2.407 179.235 176.870 -0.071 0.000 1.094 240 L CA 1.796 56.594 54.840 -0.070 0.000 0.763 240 L CB -0.470 41.553 42.059 -0.060 0.000 0.908 240 L HN 0.424 nan 8.230 nan 0.000 0.437 241 M N -1.080 118.475 119.600 -0.075 0.000 2.086 241 M HA -0.124 4.351 4.480 -0.008 0.000 0.261 241 M C 2.166 178.432 176.300 -0.057 0.000 1.067 241 M CA 1.797 57.061 55.300 -0.060 0.000 1.116 241 M CB -1.130 31.451 32.600 -0.031 0.000 1.348 241 M HN 0.450 nan 8.290 nan 0.000 0.407 242 G N -0.789 107.971 108.800 -0.066 0.000 2.418 242 G HA2 -0.215 3.741 3.960 -0.008 0.000 0.217 242 G HA3 -0.215 3.741 3.960 -0.008 0.000 0.217 242 G C 1.621 176.488 174.900 -0.056 0.000 1.158 242 G CA 1.197 46.264 45.100 -0.054 0.000 0.771 242 G HN 0.455 nan 8.290 nan 0.000 0.545 243 S N 0.016 115.681 115.700 -0.059 0.000 2.355 243 S HA -0.008 4.457 4.470 -0.008 0.000 0.222 243 S C 2.462 177.029 174.600 -0.055 0.000 1.031 243 S CA 1.057 59.225 58.200 -0.052 0.000 0.993 243 S CB -0.321 62.850 63.200 -0.047 0.000 0.859 243 S HN 0.310 nan 8.310 nan 0.000 0.453 244 L N 0.988 122.176 121.223 -0.059 0.000 2.079 244 L HA -0.057 4.278 4.340 -0.008 0.000 0.210 244 L C 2.783 179.615 176.870 -0.064 0.000 1.081 244 L CA 1.226 56.029 54.840 -0.062 0.000 0.752 244 L CB -1.030 40.983 42.059 -0.076 0.000 0.896 244 L HN 0.503 nan 8.230 nan 0.000 0.433 245 G N -0.465 108.297 108.800 -0.064 0.000 2.446 245 G HA2 -0.210 3.745 3.960 -0.008 0.000 0.217 245 G HA3 -0.210 3.745 3.960 -0.008 0.000 0.217 245 G C 1.565 176.413 174.900 -0.086 0.000 1.168 245 G CA 1.018 46.080 45.100 -0.064 0.000 0.771 245 G HN 0.214 nan 8.290 nan 0.000 0.551 246 V N 0.693 120.547 119.914 -0.100 0.000 2.358 246 V HA -0.158 3.957 4.120 -0.008 0.000 0.246 246 V C 2.650 178.654 176.094 -0.150 0.000 1.047 246 V CA 2.097 64.302 62.300 -0.159 0.000 1.035 246 V CB -0.577 31.162 31.823 -0.140 0.000 0.658 246 V HN 0.448 nan 8.190 nan 0.000 0.452 247 E N -0.271 119.880 120.200 -0.083 0.000 2.049 247 E HA -0.256 4.090 4.350 -0.008 0.000 0.198 247 E C 2.272 178.852 176.600 -0.032 0.000 1.007 247 E CA 1.585 57.958 56.400 -0.046 0.000 0.809 247 E CB -0.215 29.466 29.700 -0.031 0.000 0.749 247 E HN 0.397 nan 8.360 nan 0.000 0.450 248 M N 0.011 119.591 119.600 -0.034 0.000 2.254 248 M HA -0.047 4.428 4.480 -0.008 0.000 0.265 248 M C 2.402 178.714 176.300 0.020 0.000 1.066 248 M CA 0.961 56.260 55.300 -0.001 0.000 1.123 248 M CB -1.072 31.520 32.600 -0.013 0.000 1.388 248 M HN 0.082 nan 8.290 nan 0.000 0.425 249 A N 0.566 123.360 122.820 -0.043 0.000 1.865 249 A HA -0.246 4.069 4.320 -0.008 0.000 0.217 249 A C 1.998 179.581 177.584 -0.002 0.000 1.191 249 A CA 2.425 54.432 52.037 -0.050 0.000 0.623 249 A CB -1.102 17.800 19.000 -0.163 0.000 0.826 249 A HN 0.457 nan 8.150 nan 0.000 0.444 250 D N -0.602 119.749 120.400 -0.081 0.000 2.106 250 D HA -0.187 4.448 4.640 -0.008 0.000 0.191 250 D C 1.951 178.316 176.300 0.107 0.000 0.997 250 D CA 1.974 56.001 54.000 0.045 0.000 0.834 250 D CB -0.141 40.698 40.800 0.065 0.000 0.956 250 D HN 0.496 nan 8.370 nan 0.000 0.448 251 K N -1.119 119.329 120.400 0.080 0.000 2.032 251 K HA -0.207 4.108 4.320 -0.008 0.000 0.209 251 K C 2.286 178.939 176.600 0.088 0.000 1.048 251 K CA 1.276 57.608 56.287 0.075 0.000 0.927 251 K CB -0.460 32.077 32.500 0.063 0.000 0.712 251 K HN 0.298 nan 8.250 nan 0.000 0.441 252 Y N 1.639 121.946 120.300 0.013 0.000 2.181 252 Y HA -0.173 4.372 4.550 -0.007 0.000 0.288 252 Y C 1.819 177.736 175.900 0.028 0.000 1.146 252 Y CA 1.318 59.428 58.100 0.016 0.000 1.164 252 Y CB -0.081 38.385 38.460 0.009 0.000 0.982 252 Y HN -0.048 nan 8.280 nan 0.000 0.515 253 L N -0.075 121.238 121.223 0.151 0.000 2.201 253 L HA -0.175 4.160 4.340 -0.008 0.000 0.212 253 L C 1.749 178.634 176.870 0.025 0.000 1.105 253 L CA 1.283 56.187 54.840 0.108 0.000 0.775 253 L CB -0.329 41.843 42.059 0.188 0.000 0.913 253 L HN 0.100 nan 8.230 nan 0.000 0.440 254 K N 0.019 120.432 120.400 0.022 0.000 2.522 254 K HA 0.131 4.446 4.320 -0.008 0.000 0.194 254 K C 1.148 177.715 176.600 -0.054 0.000 1.026 254 K CA 0.534 56.819 56.287 -0.002 0.000 1.119 254 K CB 0.175 32.689 32.500 0.024 0.000 0.856 254 K HN 0.357 nan 8.250 nan 0.000 0.513 255 G N 1.664 110.384 108.800 -0.132 0.000 2.159 255 G HA2 -0.281 3.674 3.960 -0.008 0.000 0.256 255 G HA3 -0.281 3.674 3.960 -0.008 0.000 0.256 255 G C -0.456 174.358 174.900 -0.144 0.000 0.977 255 G CA -0.110 44.888 45.100 -0.170 0.000 0.652 255 G HN 0.423 nan 8.290 nan 0.000 0.531 256 E N 0.806 120.941 120.200 -0.108 0.000 2.249 256 E HA 0.472 4.817 4.350 -0.008 0.000 0.280 256 E C 0.092 176.673 176.600 -0.032 0.000 1.016 256 E CA -0.576 55.794 56.400 -0.049 0.000 0.830 256 E CB 1.141 30.836 29.700 -0.008 0.000 1.081 256 E HN 0.063 nan 8.360 nan 0.000 0.395 257 K N 2.402 122.801 120.400 -0.002 0.000 2.350 257 K HA 0.307 4.622 4.320 -0.008 0.000 0.279 257 K C 0.196 176.838 176.600 0.070 0.000 1.027 257 K CA -0.210 56.104 56.287 0.044 0.000 0.969 257 K CB -0.034 32.488 32.500 0.037 0.000 0.954 257 K HN 0.510 nan 8.250 nan 0.000 0.474 258 I N -0.512 120.126 120.570 0.113 0.000 2.846 258 I HA 0.677 4.843 4.170 -0.008 0.000 0.307 258 I C -2.219 173.947 176.117 0.080 0.000 1.053 258 I CA -2.890 58.466 61.300 0.092 0.000 1.050 258 I CB 1.943 40.011 38.000 0.113 0.000 1.239 258 I HN 0.473 nan 8.210 nan 0.000 0.439 259 P HA 0.120 nan 4.420 nan 0.000 0.272 259 P C -0.233 177.116 177.300 0.081 0.000 1.230 259 P CA -0.196 62.942 63.100 0.064 0.000 0.788 259 P CB 0.491 32.214 31.700 0.038 0.000 0.949 260 N N 0.818 119.588 118.700 0.116 0.000 2.353 260 N HA -0.005 4.731 4.740 -0.008 0.000 0.185 260 N C -0.546 175.110 175.510 0.243 0.000 1.098 260 N CA 0.008 53.143 53.050 0.142 0.000 0.872 260 N CB -0.062 38.501 38.487 0.127 0.000 0.970 260 N HN 0.380 nan 8.380 nan 0.000 0.467 261 F N 0.838 120.822 119.950 0.057 0.000 2.574 261 F HA 0.585 5.107 4.527 -0.008 0.000 0.313 261 F C -1.812 174.003 175.800 0.025 0.000 1.130 261 F CA -1.432 56.605 58.000 0.061 0.000 0.936 261 F CB 1.382 40.434 39.000 0.087 0.000 1.219 261 F HN -0.160 nan 8.300 nan 0.000 0.445 262 I N 7.927 127.959 120.570 -0.897 0.000 2.468 262 I HA 0.352 4.517 4.170 -0.008 0.000 0.284 262 I C -2.525 172.941 176.117 -1.086 0.000 1.038 262 I CA -1.955 58.867 61.300 -0.795 0.000 1.083 262 I CB 2.232 40.019 38.000 -0.356 0.000 1.223 262 I HN 0.346 nan 8.210 nan 0.000 0.443 263 P HA 0.280 nan 4.420 nan 0.000 0.279 263 P C -0.863 176.315 177.300 -0.202 0.000 1.239 263 P CA -0.305 62.525 63.100 -0.451 0.000 0.789 263 P CB 1.628 33.267 31.700 -0.102 0.000 0.933 264 A N 3.009 125.776 122.820 -0.089 0.000 2.292 264 A HA 0.428 4.743 4.320 -0.008 0.000 0.319 264 A C 0.246 177.836 177.584 0.010 0.000 1.206 264 A CA -0.569 51.443 52.037 -0.040 0.000 0.835 264 A CB 0.368 19.358 19.000 -0.018 0.000 1.164 264 A HN 0.431 nan 8.150 nan 0.000 0.505 265 E N 1.185 121.384 120.200 -0.001 0.000 2.373 265 E HA 0.417 4.763 4.350 -0.008 0.000 0.263 265 E C -0.596 176.011 176.600 0.012 0.000 1.073 265 E CA -0.002 56.404 56.400 0.011 0.000 0.894 265 E CB 1.041 30.739 29.700 -0.003 0.000 1.008 265 E HN 0.561 nan 8.360 nan 0.000 0.420 266 L N 1.389 122.619 121.223 0.011 0.000 2.333 266 L HA 0.511 4.846 4.340 -0.008 0.000 0.269 266 L C 0.085 176.926 176.870 -0.047 0.000 1.010 266 L CA -0.748 54.078 54.840 -0.023 0.000 0.818 266 L CB 1.552 43.608 42.059 -0.005 0.000 1.306 266 L HN 0.270 nan 8.230 nan 0.000 0.430 267 K N 2.097 122.444 120.400 -0.089 0.000 2.513 267 K HA 0.431 4.746 4.320 -0.008 0.000 0.251 267 K C -1.456 175.068 176.600 -0.127 0.000 0.939 267 K CA -0.772 55.464 56.287 -0.084 0.000 0.793 267 K CB 2.123 34.582 32.500 -0.068 0.000 1.241 267 K HN 0.387 nan 8.250 nan 0.000 0.431 268 L N 5.470 126.624 121.223 -0.116 0.000 2.410 268 L HA 0.362 4.697 4.340 -0.008 0.000 0.273 268 L C -1.068 175.708 176.870 -0.156 0.000 1.152 268 L CA 0.227 54.972 54.840 -0.159 0.000 0.855 268 L CB 0.433 42.411 42.059 -0.135 0.000 1.129 268 L HN 0.503 nan 8.230 nan 0.000 0.463 269 I N 5.028 125.483 120.570 -0.191 0.000 2.389 269 I HA 0.406 4.571 4.170 -0.008 0.000 0.288 269 I C 0.382 176.380 176.117 -0.199 0.000 0.999 269 I CA -0.257 60.949 61.300 -0.157 0.000 1.129 269 I CB 1.122 39.047 38.000 -0.124 0.000 1.288 269 I HN 0.786 nan 8.210 nan 0.000 0.444 270 T N 1.714 116.174 114.554 -0.157 0.000 2.905 270 T HA 0.419 4.764 4.350 -0.008 0.000 0.283 270 T C 1.051 175.714 174.700 -0.062 0.000 1.031 270 T CA -0.697 61.322 62.100 -0.135 0.000 1.002 270 T CB 2.038 70.848 68.868 -0.097 0.000 1.200 270 T HN 0.513 nan 8.240 nan 0.000 0.560 271 K N 0.099 120.482 120.400 -0.028 0.000 2.113 271 K HA -0.152 4.163 4.320 -0.008 0.000 0.208 271 K C 2.024 178.619 176.600 -0.007 0.000 1.047 271 K CA 1.629 57.910 56.287 -0.010 0.000 0.928 271 K CB -0.074 32.432 32.500 0.010 0.000 0.716 271 K HN 0.541 nan 8.250 nan 0.000 0.446 272 E N 0.446 120.645 120.200 -0.002 0.000 2.150 272 E HA -0.159 4.186 4.350 -0.008 0.000 0.193 272 E C 1.077 177.671 176.600 -0.009 0.000 0.985 272 E CA 1.157 57.558 56.400 0.001 0.000 0.814 272 E CB -0.157 29.552 29.700 0.013 0.000 0.752 272 E HN 0.569 nan 8.360 nan 0.000 0.466 273 N N -0.213 118.474 118.700 -0.021 0.000 2.170 273 N HA -0.030 4.705 4.740 -0.008 0.000 0.222 273 N C 0.109 175.599 175.510 -0.033 0.000 1.218 273 N CA -0.170 52.864 53.050 -0.026 0.000 0.889 273 N CB 0.033 38.503 38.487 -0.029 0.000 1.083 273 N HN -0.139 nan 8.380 nan 0.000 0.520 274 V N 1.909 121.802 119.914 -0.035 0.000 2.416 274 V HA 0.116 4.231 4.120 -0.008 0.000 0.267 274 V C -0.205 175.873 176.094 -0.026 0.000 1.007 274 V CA 1.025 63.303 62.300 -0.035 0.000 1.102 274 V CB -1.344 30.459 31.823 -0.034 0.000 1.035 274 V HN 0.489 nan 8.190 nan 0.000 0.473 275 Q N 0.000 119.783 119.800 -0.028 0.000 2.315 275 Q HA 0.000 4.335 4.340 -0.008 0.000 0.214 275 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 275 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481