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 1hqe_1_A DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKNKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FKKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLS KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARMRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWYQLE KEPIVGAETF YVDGAANRET DATA SEQUENCE KLGKAGYVTN KGRQKVVPLT NTTNQKTELQ AIYLALQDSG LEVNIVTDSQ DATA SEQUENCE YALGIIQAQP DKSESELVNQ IIEQLIKKEK VYLAWVPAHK GIGGNEQVDK DATA SEQUENCE LVSA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.318 177.300 0.030 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.713 31.700 0.022 0.000 0.726 2 I N -0.149 120.441 120.570 0.033 0.000 2.769 2 I HA 0.392 4.562 4.170 0.000 0.000 0.298 2 I C -0.008 176.142 176.117 0.055 0.000 1.128 2 I CA -0.755 60.571 61.300 0.044 0.000 1.031 2 I CB 2.500 40.523 38.000 0.039 0.000 1.235 2 I HN 0.141 nan 8.210 nan 0.000 0.423 3 S N 5.465 121.210 115.700 0.076 0.000 2.545 3 S HA 0.330 4.800 4.470 0.000 0.000 0.275 3 S C -1.168 173.504 174.600 0.121 0.000 1.299 3 S CA -1.368 56.894 58.200 0.103 0.000 1.048 3 S CB 0.969 64.248 63.200 0.132 0.000 0.938 3 S HN 0.490 nan 8.310 nan 0.000 0.496 4 P HA -0.124 nan 4.420 nan 0.000 0.217 4 P C 0.277 177.754 177.300 0.295 0.000 1.148 4 P CA 0.927 64.114 63.100 0.146 0.000 0.828 4 P CB -0.264 31.445 31.700 0.015 0.000 0.783 5 I N 1.043 121.832 120.570 0.365 0.000 2.752 5 I HA -0.019 4.151 4.170 0.000 0.000 0.289 5 I C 1.121 177.334 176.117 0.160 0.000 1.197 5 I CA 0.141 61.612 61.300 0.286 0.000 1.432 5 I CB -0.179 37.917 38.000 0.160 0.000 1.359 5 I HN -0.061 nan 8.210 nan 0.000 0.571 6 E N 4.143 124.414 120.200 0.119 0.000 2.384 6 E HA 0.067 4.417 4.350 0.000 0.000 0.266 6 E C -0.061 176.572 176.600 0.055 0.000 1.012 6 E CA -0.190 56.258 56.400 0.080 0.000 0.901 6 E CB 0.871 30.609 29.700 0.063 0.000 0.967 6 E HN 0.666 nan 8.360 nan 0.000 0.435 7 T N -0.470 114.118 114.554 0.055 0.000 2.771 7 T HA 0.249 4.599 4.350 0.000 0.000 0.291 7 T C 0.148 174.877 174.700 0.049 0.000 0.954 7 T CA -0.954 61.178 62.100 0.052 0.000 1.045 7 T CB 0.949 69.849 68.868 0.054 0.000 0.917 7 T HN 0.091 nan 8.240 nan 0.000 0.484 8 V N 7.430 127.378 119.914 0.056 0.000 2.493 8 V HA 0.201 4.321 4.120 0.000 0.000 0.292 8 V C -1.441 174.694 176.094 0.067 0.000 1.016 8 V CA -1.173 61.166 62.300 0.065 0.000 1.097 8 V CB -0.041 31.841 31.823 0.100 0.000 0.947 8 V HN 0.848 nan 8.190 nan 0.000 0.479 9 P HA 0.252 nan 4.420 nan 0.000 0.275 9 P C -0.987 176.327 177.300 0.023 0.000 1.227 9 P CA -0.059 63.065 63.100 0.040 0.000 0.781 9 P CB 1.255 32.973 31.700 0.030 0.000 0.906 10 V N 3.882 123.804 119.914 0.014 0.000 2.577 10 V HA 0.362 4.482 4.120 0.000 0.000 0.303 10 V C 0.378 176.509 176.094 0.062 0.000 1.042 10 V CA -0.629 61.630 62.300 -0.069 0.000 0.872 10 V CB 1.724 33.367 31.823 -0.300 0.000 0.998 10 V HN 0.597 nan 8.190 nan 0.000 0.423 11 K N 4.528 124.962 120.400 0.058 0.000 2.306 11 K HA 0.861 5.181 4.320 0.000 0.000 0.236 11 K C -0.786 175.940 176.600 0.210 0.000 1.013 11 K CA -0.932 55.465 56.287 0.183 0.000 0.857 11 K CB 2.078 34.628 32.500 0.084 0.000 1.214 11 K HN 0.349 nan 8.250 nan 0.000 0.449 12 L N 0.598 121.958 121.223 0.229 0.000 2.682 12 L HA 0.292 4.632 4.340 0.000 0.000 0.209 12 L C 0.450 177.361 176.870 0.068 0.000 1.195 12 L CA -0.870 54.069 54.840 0.165 0.000 0.869 12 L CB 0.284 42.359 42.059 0.026 0.000 1.599 12 L HN 0.513 nan 8.230 nan 0.000 0.518 13 K N 1.576 122.005 120.400 0.048 0.000 2.298 13 K HA 0.209 4.529 4.320 0.000 0.000 0.280 13 K C -2.238 174.374 176.600 0.020 0.000 1.032 13 K CA -1.558 54.745 56.287 0.026 0.000 0.958 13 K CB 0.551 33.070 32.500 0.031 0.000 0.978 13 K HN 0.263 nan 8.250 nan 0.000 0.472 14 P HA -0.093 nan 4.420 nan 0.000 0.265 14 P C 0.475 177.785 177.300 0.018 0.000 1.193 14 P CA 0.524 63.634 63.100 0.016 0.000 0.765 14 P CB 0.446 32.152 31.700 0.011 0.000 0.823 15 G N 1.716 110.528 108.800 0.020 0.000 2.168 15 G HA2 -0.292 3.668 3.960 0.000 0.000 0.257 15 G HA3 -0.292 3.668 3.960 0.000 0.000 0.257 15 G C -0.024 174.888 174.900 0.020 0.000 0.997 15 G CA 0.461 45.574 45.100 0.021 0.000 0.708 15 G HN 0.637 nan 8.290 nan 0.000 0.520 16 M N 0.313 119.922 119.600 0.015 0.000 2.326 16 M HA 0.531 5.011 4.480 0.000 0.000 0.306 16 M C -0.611 175.681 176.300 -0.014 0.000 1.054 16 M CA -0.839 54.467 55.300 0.009 0.000 0.922 16 M CB 1.517 34.125 32.600 0.012 0.000 1.632 16 M HN 0.116 nan 8.290 nan 0.000 0.436 17 D N 2.215 122.614 120.400 -0.002 0.000 2.506 17 D HA 0.622 5.262 4.640 0.000 0.000 0.272 17 D C 0.127 176.379 176.300 -0.080 0.000 1.214 17 D CA 0.142 54.137 54.000 -0.009 0.000 1.067 17 D CB 1.290 42.146 40.800 0.092 0.000 1.117 17 D HN 0.719 nan 8.370 nan 0.000 0.578 18 G N -0.629 108.112 108.800 -0.099 0.000 2.580 18 G HA2 0.392 4.352 3.960 0.000 0.000 0.278 18 G HA3 0.392 4.352 3.960 0.000 0.000 0.278 18 G C -2.264 172.721 174.900 0.142 0.000 1.212 18 G CA -1.008 43.954 45.100 -0.229 0.000 0.939 18 G HN 0.470 nan 8.290 nan 0.000 0.513 19 P HA 0.215 nan 4.420 nan 0.000 0.271 19 P C -1.016 176.412 177.300 0.215 0.000 1.226 19 P CA 0.109 63.308 63.100 0.165 0.000 0.765 19 P CB 0.896 32.692 31.700 0.160 0.000 0.835 20 K N 2.674 123.149 120.400 0.124 0.000 2.842 20 K HA 0.373 4.694 4.320 0.000 0.000 0.176 20 K C -0.793 175.818 176.600 0.018 0.000 1.080 20 K CA -0.532 55.789 56.287 0.056 0.000 0.954 20 K CB 1.252 33.755 32.500 0.005 0.000 1.203 20 K HN 0.223 nan 8.250 nan 0.000 0.611 21 V N 1.476 121.396 119.914 0.010 0.000 2.581 21 V HA 0.309 4.429 4.120 0.000 0.000 0.303 21 V C 0.126 176.135 176.094 -0.142 0.000 1.041 21 V CA -1.036 61.242 62.300 -0.037 0.000 0.907 21 V CB 1.839 33.661 31.823 -0.000 0.000 0.994 21 V HN 0.435 nan 8.190 nan 0.000 0.442 22 K N 3.570 123.809 120.400 -0.269 0.000 2.326 22 K HA 0.220 4.541 4.320 0.000 0.000 0.275 22 K C 0.056 176.252 176.600 -0.675 0.000 1.018 22 K CA -0.514 55.481 56.287 -0.487 0.000 0.962 22 K CB 0.674 32.756 32.500 -0.696 0.000 0.953 22 K HN 0.797 nan 8.250 nan 0.000 0.475 23 Q N 4.027 123.523 119.800 -0.507 0.000 2.314 23 Q HA 0.059 4.399 4.340 0.000 0.000 0.257 23 Q C -1.326 174.440 176.000 -0.390 0.000 0.975 23 Q CA -0.084 55.489 55.803 -0.383 0.000 0.933 23 Q CB 0.240 28.872 28.738 -0.177 0.000 1.195 23 Q HN 0.446 nan 8.270 nan 0.000 0.426 24 W N 4.765 126.068 121.300 0.006 0.000 2.335 24 W HA 0.279 4.939 4.660 0.000 0.000 0.306 24 W C -1.622 174.977 176.519 0.132 0.000 1.216 24 W CA -2.014 55.388 57.345 0.095 0.000 1.237 24 W CB 0.832 30.406 29.460 0.189 0.000 1.243 24 W HN 0.460 nan 8.180 nan 0.000 0.493 25 P HA -0.026 nan 4.420 nan 0.000 0.260 25 P C -0.616 176.823 177.300 0.232 0.000 1.185 25 P CA 0.372 63.614 63.100 0.236 0.000 0.763 25 P CB 0.644 32.459 31.700 0.192 0.000 0.776 26 L N 2.430 123.766 121.223 0.189 0.000 2.751 26 L HA 0.533 4.874 4.340 0.000 0.000 0.241 26 L C 1.537 178.464 176.870 0.094 0.000 1.146 26 L CA -0.571 54.363 54.840 0.157 0.000 0.879 26 L CB -0.988 41.169 42.059 0.164 0.000 1.687 26 L HN 0.355 nan 8.230 nan 0.000 0.527 27 T N -3.746 110.851 114.554 0.073 0.000 2.828 27 T HA 0.121 4.471 4.350 0.000 0.000 0.290 27 T C 0.901 175.621 174.700 0.032 0.000 1.019 27 T CA -0.287 61.847 62.100 0.056 0.000 1.031 27 T CB 0.708 69.617 68.868 0.067 0.000 1.001 27 T HN 0.671 nan 8.240 nan 0.000 0.531 28 E N 0.818 121.037 120.200 0.031 0.000 2.070 28 E HA -0.281 4.070 4.350 0.000 0.000 0.197 28 E C 1.920 178.517 176.600 -0.005 0.000 1.004 28 E CA 2.054 58.464 56.400 0.017 0.000 0.805 28 E CB -0.104 29.611 29.700 0.024 0.000 0.744 28 E HN 0.940 nan 8.360 nan 0.000 0.451 29 E N -0.056 120.151 120.200 0.012 0.000 2.358 29 E HA -0.101 4.249 4.350 0.000 0.000 0.195 29 E C 1.981 178.492 176.600 -0.149 0.000 1.010 29 E CA 0.596 56.992 56.400 -0.006 0.000 0.856 29 E CB 0.010 29.769 29.700 0.099 0.000 0.795 29 E HN 0.059 nan 8.360 nan 0.000 0.504 30 K N 0.641 120.958 120.400 -0.138 0.000 2.103 30 K HA 0.029 4.349 4.320 0.000 0.000 0.204 30 K C 1.946 178.363 176.600 -0.305 0.000 1.052 30 K CA 0.929 57.020 56.287 -0.327 0.000 0.945 30 K CB 0.018 32.475 32.500 -0.072 0.000 0.722 30 K HN 0.150 nan 8.250 nan 0.000 0.443 31 I N 1.270 121.756 120.570 -0.140 0.000 2.202 31 I HA -0.263 3.907 4.170 0.000 0.000 0.242 31 I C 2.723 178.772 176.117 -0.114 0.000 1.091 31 I CA 1.608 62.855 61.300 -0.087 0.000 1.368 31 I CB -0.277 37.709 38.000 -0.024 0.000 1.058 31 I HN 0.150 nan 8.210 nan 0.000 0.410 32 K N 0.865 121.193 120.400 -0.120 0.000 2.147 32 K HA 0.025 4.345 4.320 0.000 0.000 0.205 32 K C 2.126 178.621 176.600 -0.174 0.000 1.049 32 K CA 1.412 57.636 56.287 -0.105 0.000 0.936 32 K CB -1.188 31.272 32.500 -0.067 0.000 0.722 32 K HN 0.485 nan 8.250 nan 0.000 0.446 33 A N 0.403 123.012 122.820 -0.352 0.000 2.067 33 A HA 0.209 4.529 4.320 0.000 0.000 0.217 33 A C 2.330 179.695 177.584 -0.365 0.000 1.156 33 A CA 0.996 52.711 52.037 -0.535 0.000 0.683 33 A CB -0.186 17.955 19.000 -1.430 0.000 0.808 33 A HN 0.419 nan 8.150 nan 0.000 0.455 34 L N -0.620 120.441 121.223 -0.270 0.000 2.072 34 L HA -0.109 4.231 4.340 0.000 0.000 0.205 34 L C 2.445 179.280 176.870 -0.058 0.000 1.079 34 L CA 0.883 55.643 54.840 -0.133 0.000 0.752 34 L CB -0.517 41.498 42.059 -0.073 0.000 0.906 34 L HN 0.235 nan 8.230 nan 0.000 0.436 35 V N 0.060 119.950 119.914 -0.040 0.000 2.407 35 V HA -0.298 3.822 4.120 0.000 0.000 0.248 35 V C 2.492 178.577 176.094 -0.016 0.000 1.055 35 V CA 2.025 64.329 62.300 0.006 0.000 1.049 35 V CB -0.671 31.160 31.823 0.015 0.000 0.662 35 V HN 0.555 nan 8.190 nan 0.000 0.455 36 E N 0.416 120.592 120.200 -0.040 0.000 2.085 36 E HA -0.238 4.112 4.350 0.000 0.000 0.194 36 E C 2.157 178.747 176.600 -0.017 0.000 0.994 36 E CA 1.947 58.331 56.400 -0.025 0.000 0.801 36 E CB -0.150 29.529 29.700 -0.035 0.000 0.743 36 E HN 0.642 nan 8.360 nan 0.000 0.453 37 I N 0.249 120.802 120.570 -0.028 0.000 2.500 37 I HA -0.207 3.963 4.170 0.000 0.000 0.252 37 I C 2.459 178.551 176.117 -0.041 0.000 1.142 37 I CA 0.304 61.599 61.300 -0.008 0.000 1.451 37 I CB -0.045 37.959 38.000 0.008 0.000 1.093 37 I HN 0.273 nan 8.210 nan 0.000 0.430 38 C N 0.545 119.793 119.300 -0.087 0.000 2.467 38 C HA -0.079 4.381 4.460 0.000 0.000 0.279 38 C C 3.010 177.851 174.990 -0.249 0.000 1.347 38 C CA 1.459 60.343 59.018 -0.223 0.000 1.748 38 C CB -1.015 26.538 27.740 -0.312 0.000 1.977 38 C HN 0.575 nan 8.230 nan 0.000 0.501 39 T N -0.699 113.791 114.554 -0.107 0.000 3.007 39 T HA -0.163 4.187 4.350 0.000 0.000 0.270 39 T C 1.429 176.105 174.700 -0.040 0.000 1.107 39 T CA 1.638 63.711 62.100 -0.045 0.000 1.118 39 T CB -0.162 68.710 68.868 0.008 0.000 0.889 39 T HN 0.519 nan 8.240 nan 0.000 0.506 40 E N 1.669 121.845 120.200 -0.040 0.000 2.051 40 E HA 0.082 4.433 4.350 0.000 0.000 0.189 40 E C 2.106 178.695 176.600 -0.018 0.000 0.979 40 E CA 0.972 57.365 56.400 -0.010 0.000 0.803 40 E CB -0.496 29.211 29.700 0.012 0.000 0.761 40 E HN 0.545 nan 8.360 nan 0.000 0.451 41 M N 0.207 119.774 119.600 -0.055 0.000 2.358 41 M HA -0.095 4.385 4.480 0.000 0.000 0.264 41 M C 2.202 178.446 176.300 -0.094 0.000 1.064 41 M CA 1.309 56.569 55.300 -0.067 0.000 1.093 41 M CB -0.135 32.390 32.600 -0.125 0.000 1.401 41 M HN 0.161 nan 8.290 nan 0.000 0.440 42 E N 0.814 120.945 120.200 -0.115 0.000 2.072 42 E HA -0.196 4.154 4.350 0.000 0.000 0.190 42 E C 1.976 178.570 176.600 -0.011 0.000 0.982 42 E CA 1.054 57.419 56.400 -0.059 0.000 0.803 42 E CB 0.185 29.881 29.700 -0.007 0.000 0.755 42 E HN 0.384 nan 8.360 nan 0.000 0.453 43 K N 0.625 121.023 120.400 -0.004 0.000 2.062 43 K HA -0.117 4.203 4.320 0.000 0.000 0.205 43 K C 1.804 178.415 176.600 0.018 0.000 1.051 43 K CA 1.272 57.566 56.287 0.012 0.000 0.941 43 K CB 0.136 32.645 32.500 0.015 0.000 0.719 43 K HN 0.061 nan 8.250 nan 0.000 0.440 44 E N -0.901 119.311 120.200 0.021 0.000 2.333 44 E HA -0.079 4.271 4.350 0.000 0.000 0.198 44 E C 0.787 177.411 176.600 0.040 0.000 1.007 44 E CA 0.638 57.063 56.400 0.041 0.000 0.845 44 E CB 0.049 29.786 29.700 0.061 0.000 0.766 44 E HN 0.606 nan 8.360 nan 0.000 0.507 45 G N 1.170 109.982 108.800 0.020 0.000 2.143 45 G HA2 -0.280 3.680 3.960 0.000 0.000 0.249 45 G HA3 -0.280 3.680 3.960 0.000 0.000 0.249 45 G C 0.937 175.845 174.900 0.012 0.000 0.981 45 G CA 0.580 45.692 45.100 0.019 0.000 0.665 45 G HN 0.069 nan 8.290 nan 0.000 0.528 46 K N -0.160 120.235 120.400 -0.008 0.000 2.137 46 K HA 0.265 4.585 4.320 0.000 0.000 0.202 46 K C 1.781 178.326 176.600 -0.092 0.000 1.052 46 K CA 1.557 57.820 56.287 -0.040 0.000 0.961 46 K CB -0.061 32.402 32.500 -0.061 0.000 0.741 46 K HN 0.868 nan 8.250 nan 0.000 0.452 47 I N -3.635 116.855 120.570 -0.133 0.000 3.436 47 I HA 0.510 4.680 4.170 0.000 0.000 0.300 47 I C -0.434 175.656 176.117 -0.044 0.000 1.131 47 I CA -1.039 60.176 61.300 -0.142 0.000 1.001 47 I CB 2.205 40.035 38.000 -0.284 0.000 1.305 47 I HN -0.304 nan 8.210 nan 0.000 0.494 48 S N 0.283 115.993 115.700 0.017 0.000 2.546 48 S HA 0.377 4.847 4.470 0.000 0.000 0.274 48 S C -0.979 173.696 174.600 0.124 0.000 1.121 48 S CA -0.775 57.459 58.200 0.057 0.000 0.887 48 S CB 1.750 64.953 63.200 0.004 0.000 1.094 48 S HN 0.586 nan 8.310 nan 0.000 0.474 49 K N 3.247 123.690 120.400 0.070 0.000 2.363 49 K HA 0.249 4.569 4.320 0.000 0.000 0.289 49 K C -0.640 175.853 176.600 -0.179 0.000 1.063 49 K CA -0.006 56.210 56.287 -0.118 0.000 0.967 49 K CB 0.106 32.556 32.500 -0.083 0.000 0.987 49 K HN 0.364 nan 8.250 nan 0.000 0.473 50 I N 2.678 123.076 120.570 -0.287 0.000 2.525 50 I HA 0.326 4.496 4.170 0.000 0.000 0.301 50 I C 1.012 177.003 176.117 -0.210 0.000 0.992 50 I CA -0.449 60.725 61.300 -0.210 0.000 1.162 50 I CB 1.447 39.331 38.000 -0.192 0.000 1.332 50 I HN 0.682 nan 8.210 nan 0.000 0.458 51 G N 4.411 113.125 108.800 -0.144 0.000 2.552 51 G HA2 0.529 4.489 3.960 0.000 0.000 0.318 51 G HA3 0.529 4.489 3.960 0.000 0.000 0.318 51 G C -2.077 172.759 174.900 -0.107 0.000 1.240 51 G CA -0.937 44.088 45.100 -0.125 0.000 1.002 51 G HN 0.476 nan 8.290 nan 0.000 0.493 52 P HA 0.044 nan 4.420 nan 0.000 0.251 52 P C 0.236 177.494 177.300 -0.071 0.000 1.251 52 P CA 0.582 63.632 63.100 -0.082 0.000 0.763 52 P CB 0.407 32.061 31.700 -0.075 0.000 1.067 53 E N -0.766 119.395 120.200 -0.065 0.000 2.435 53 E HA 0.009 4.359 4.350 0.000 0.000 0.195 53 E C 0.873 177.442 176.600 -0.050 0.000 1.029 53 E CA 0.129 56.496 56.400 -0.054 0.000 0.865 53 E CB -0.475 29.197 29.700 -0.046 0.000 0.833 53 E HN 0.185 nan 8.360 nan 0.000 0.510 54 N N 1.054 119.725 118.700 -0.048 0.000 2.444 54 N HA 0.080 4.820 4.740 0.000 0.000 0.271 54 N C -1.952 173.516 175.510 -0.071 0.000 1.069 54 N CA -1.540 51.499 53.050 -0.019 0.000 0.965 54 N CB 1.379 39.870 38.487 0.008 0.000 1.092 54 N HN -0.180 nan 8.380 nan 0.000 0.476 55 P HA 0.096 nan 4.420 nan 0.000 0.230 55 P C -0.494 176.580 177.300 -0.377 0.000 1.168 55 P CA 0.777 63.667 63.100 -0.350 0.000 0.793 55 P CB 0.162 31.530 31.700 -0.553 0.000 0.851 56 Y N -0.481 119.831 120.300 0.020 0.000 2.334 56 Y HA 0.454 5.004 4.550 0.000 0.000 0.325 56 Y C 1.120 177.037 175.900 0.029 0.000 1.308 56 Y CA -0.228 57.896 58.100 0.040 0.000 1.389 56 Y CB 0.452 38.972 38.460 0.100 0.000 1.328 56 Y HN -0.183 nan 8.280 nan 0.000 0.532 57 N N -1.443 117.388 118.700 0.218 0.000 3.116 57 N HA 0.448 5.188 4.740 0.000 0.000 0.244 57 N C -1.938 173.663 175.510 0.151 0.000 1.485 57 N CA -0.390 52.745 53.050 0.142 0.000 0.884 57 N CB 2.341 40.853 38.487 0.042 0.000 1.415 57 N HN 0.655 nan 8.380 nan 0.000 0.524 58 T N 1.377 116.006 114.554 0.126 0.000 3.047 58 T HA 0.405 4.755 4.350 0.000 0.000 0.340 58 T C -2.957 171.718 174.700 -0.041 0.000 1.421 58 T CA -0.476 61.671 62.100 0.078 0.000 1.090 58 T CB 2.138 71.112 68.868 0.176 0.000 1.292 58 T HN 0.269 nan 8.240 nan 0.000 0.480 59 P HA 0.314 nan 4.420 nan 0.000 0.271 59 P C -1.093 175.954 177.300 -0.420 0.000 1.216 59 P CA -0.385 62.520 63.100 -0.324 0.000 0.771 59 P CB 0.440 31.909 31.700 -0.384 0.000 0.864 60 V N 4.219 123.885 119.914 -0.413 0.000 2.378 60 V HA 0.472 4.592 4.120 0.000 0.000 0.288 60 V C -0.178 175.758 176.094 -0.263 0.000 1.016 60 V CA -0.381 61.737 62.300 -0.303 0.000 0.840 60 V CB 0.425 32.179 31.823 -0.114 0.000 0.994 60 V HN 0.455 nan 8.190 nan 0.000 0.431 61 F N 1.732 121.674 119.950 -0.014 0.000 2.661 61 F HA 0.906 5.433 4.527 0.000 0.000 0.347 61 F C 0.370 176.185 175.800 0.025 0.000 1.086 61 F CA -1.185 56.830 58.000 0.024 0.000 1.016 61 F CB 2.174 41.200 39.000 0.043 0.000 1.368 61 F HN 0.564 nan 8.300 nan 0.000 0.505 62 A N 1.641 124.642 122.820 0.301 0.000 2.402 62 A HA 0.671 4.991 4.320 0.000 0.000 0.291 62 A C -1.037 176.730 177.584 0.305 0.000 1.051 62 A CA -0.468 51.719 52.037 0.250 0.000 0.716 62 A CB 0.686 19.773 19.000 0.145 0.000 1.223 62 A HN 0.607 nan 8.150 nan 0.000 0.425 63 I N 2.141 122.866 120.570 0.258 0.000 2.834 63 I HA 0.281 4.451 4.170 0.000 0.000 0.305 63 I C 1.010 177.233 176.117 0.177 0.000 1.008 63 I CA -0.928 60.473 61.300 0.167 0.000 1.273 63 I CB 1.076 39.130 38.000 0.090 0.000 1.432 63 I HN 0.701 nan 8.210 nan 0.000 0.557 64 K N 2.718 123.100 120.400 -0.031 0.000 2.056 64 K HA 0.128 4.449 4.320 0.000 0.000 0.205 64 K C 0.043 176.474 176.600 -0.282 0.000 1.035 64 K CA 1.159 57.256 56.287 -0.316 0.000 0.955 64 K CB -0.177 32.111 32.500 -0.355 0.000 0.769 64 K HN 0.613 nan 8.250 nan 0.000 0.447 65 K N -0.404 119.894 120.400 -0.171 0.000 2.546 65 K HA 0.429 4.749 4.320 0.000 0.000 0.264 65 K C -0.223 176.326 176.600 -0.084 0.000 0.937 65 K CA -0.741 55.466 56.287 -0.133 0.000 0.833 65 K CB 2.911 35.310 32.500 -0.168 0.000 1.378 65 K HN -0.038 nan 8.250 nan 0.000 0.432 66 K N 0.315 120.677 120.400 -0.063 0.000 2.633 66 K HA 0.001 4.321 4.320 0.000 0.000 0.166 66 K C 0.800 177.375 176.600 -0.041 0.000 1.858 66 K CA 1.178 57.435 56.287 -0.051 0.000 1.287 66 K CB 0.149 32.623 32.500 -0.043 0.000 1.944 66 K HN 0.656 nan 8.250 nan 0.000 0.583 67 D N 0.017 120.396 120.400 -0.035 0.000 2.652 67 D HA 0.073 4.713 4.640 0.000 0.000 0.261 67 D C 1.197 177.483 176.300 -0.023 0.000 1.024 67 D CA 0.966 54.950 54.000 -0.026 0.000 0.958 67 D CB 0.183 40.969 40.800 -0.022 0.000 1.113 67 D HN 0.086 nan 8.370 nan 0.000 0.471 68 S N -0.161 115.525 115.700 -0.023 0.000 2.952 68 S HA 0.325 4.795 4.470 0.000 0.000 0.251 68 S C 0.104 174.685 174.600 -0.030 0.000 1.021 68 S CA 1.198 59.386 58.200 -0.020 0.000 1.067 68 S CB -0.812 62.383 63.200 -0.009 0.000 1.002 68 S HN 1.072 nan 8.310 nan 0.000 0.574 69 T N -1.068 113.457 114.554 -0.048 0.000 3.501 69 T HA 0.059 4.409 4.350 0.000 0.000 0.411 69 T C -0.350 174.297 174.700 -0.088 0.000 0.766 69 T CA 1.224 63.279 62.100 -0.076 0.000 2.129 69 T CB -2.860 65.964 68.868 -0.073 0.000 1.711 69 T HN 1.129 nan 8.240 nan 0.000 0.712 70 K N -0.413 119.928 120.400 -0.099 0.000 2.670 70 K HA 0.641 4.961 4.320 0.000 0.000 0.289 70 K C -0.733 175.824 176.600 -0.071 0.000 1.045 70 K CA -0.626 55.603 56.287 -0.096 0.000 0.834 70 K CB 0.223 32.726 32.500 0.005 0.000 1.531 70 K HN 0.428 nan 8.250 nan 0.000 0.376 71 W N 1.610 122.913 121.300 0.004 0.000 2.193 71 W HA 0.541 5.202 4.660 0.000 0.000 0.338 71 W C 1.175 177.699 176.519 0.008 0.000 1.310 71 W CA 0.203 57.553 57.345 0.008 0.000 1.243 71 W CB 0.707 30.176 29.460 0.015 0.000 1.165 71 W HN 0.472 nan 8.180 nan 0.000 0.566 72 R N 2.287 123.014 120.500 0.380 0.000 2.771 72 R HA 0.349 4.689 4.340 0.000 0.000 0.274 72 R C -0.842 175.575 176.300 0.195 0.000 0.987 72 R CA -1.233 54.991 56.100 0.207 0.000 0.908 72 R CB 2.488 32.859 30.300 0.119 0.000 1.213 72 R HN 0.452 nan 8.270 nan 0.000 0.468 73 K N 1.527 121.999 120.400 0.120 0.000 2.123 73 K HA 0.545 4.865 4.320 0.000 0.000 0.248 73 K C -1.249 175.395 176.600 0.073 0.000 0.969 73 K CA -0.683 55.652 56.287 0.081 0.000 0.882 73 K CB 1.084 33.609 32.500 0.042 0.000 1.080 73 K HN 0.293 nan 8.250 nan 0.000 0.441 74 L N 2.964 124.210 121.223 0.038 0.000 2.543 74 L HA 0.338 4.678 4.340 0.000 0.000 0.265 74 L C -1.722 175.090 176.870 -0.098 0.000 0.945 74 L CA -0.603 54.248 54.840 0.019 0.000 0.869 74 L CB 1.980 44.091 42.059 0.088 0.000 1.294 74 L HN 0.346 nan 8.230 nan 0.000 0.405 75 V N 0.866 120.642 119.914 -0.229 0.000 2.459 75 V HA 0.549 4.669 4.120 0.000 0.000 0.295 75 V C -0.506 175.253 176.094 -0.558 0.000 1.029 75 V CA -0.658 61.325 62.300 -0.528 0.000 0.874 75 V CB 1.589 32.867 31.823 -0.908 0.000 0.985 75 V HN 0.760 nan 8.190 nan 0.000 0.438 76 D N 2.873 123.010 120.400 -0.439 0.000 2.453 76 D HA 0.333 4.973 4.640 0.000 0.000 0.223 76 D C 0.115 176.310 176.300 -0.175 0.000 1.183 76 D CA -0.346 53.527 54.000 -0.213 0.000 0.933 76 D CB 0.325 41.069 40.800 -0.094 0.000 1.038 76 D HN 0.427 nan 8.370 nan 0.000 0.513 77 F N 2.006 122.023 119.950 0.111 0.000 2.773 77 F HA 0.240 4.767 4.527 0.000 0.000 0.304 77 F C 2.084 177.980 175.800 0.159 0.000 1.129 77 F CA -0.172 57.923 58.000 0.157 0.000 1.378 77 F CB -0.113 39.023 39.000 0.227 0.000 1.095 77 F HN 0.292 nan 8.300 nan 0.000 0.565 78 R N 0.225 120.877 120.500 0.254 0.000 2.119 78 R HA -0.254 4.086 4.340 0.000 0.000 0.246 78 R C 2.005 178.417 176.300 0.186 0.000 1.146 78 R CA 1.956 58.173 56.100 0.195 0.000 0.962 78 R CB -0.256 30.131 30.300 0.145 0.000 0.863 78 R HN 0.202 nan 8.270 nan 0.000 0.442 79 E N 0.564 120.877 120.200 0.188 0.000 2.046 79 E HA -0.133 4.217 4.350 0.000 0.000 0.190 79 E C 1.747 178.455 176.600 0.180 0.000 0.982 79 E CA 0.631 57.127 56.400 0.160 0.000 0.800 79 E CB -0.203 29.580 29.700 0.139 0.000 0.756 79 E HN 0.089 nan 8.360 nan 0.000 0.449 80 L N 1.247 122.617 121.223 0.246 0.000 2.013 80 L HA -0.210 4.130 4.340 0.000 0.000 0.212 80 L C 1.472 178.524 176.870 0.302 0.000 1.073 80 L CA 2.003 57.003 54.840 0.266 0.000 0.753 80 L CB -1.013 41.259 42.059 0.354 0.000 0.890 80 L HN 0.128 nan 8.230 nan 0.000 0.432 81 N N -0.098 118.787 118.700 0.308 0.000 2.149 81 N HA -0.184 4.557 4.740 0.000 0.000 0.188 81 N C 1.652 177.255 175.510 0.154 0.000 1.019 81 N CA 1.530 54.711 53.050 0.218 0.000 0.857 81 N CB -0.216 38.368 38.487 0.161 0.000 0.997 81 N HN 0.484 nan 8.380 nan 0.000 0.426 82 K N 0.247 120.732 120.400 0.141 0.000 2.155 82 K HA 0.044 4.364 4.320 0.000 0.000 0.203 82 K C 1.688 178.347 176.600 0.098 0.000 1.052 82 K CA 0.783 57.132 56.287 0.103 0.000 0.948 82 K CB -0.009 32.546 32.500 0.092 0.000 0.728 82 K HN 0.205 nan 8.250 nan 0.000 0.448 83 R N 0.606 121.173 120.500 0.112 0.000 2.240 83 R HA 0.053 4.393 4.340 0.000 0.000 0.203 83 R C 0.454 176.828 176.300 0.125 0.000 1.011 83 R CA 0.366 56.515 56.100 0.083 0.000 1.007 83 R CB 0.161 30.481 30.300 0.034 0.000 0.911 83 R HN -0.012 nan 8.270 nan 0.000 0.468 84 T N 2.329 117.012 114.554 0.215 0.000 2.869 84 T HA 0.054 4.404 4.350 0.000 0.000 0.295 84 T C 0.067 174.860 174.700 0.155 0.000 0.987 84 T CA -0.479 61.803 62.100 0.304 0.000 1.109 84 T CB 1.242 70.397 68.868 0.478 0.000 0.932 84 T HN 0.240 nan 8.240 nan 0.000 0.518 85 Q N 2.723 122.565 119.800 0.071 0.000 2.539 85 Q HA 0.078 4.418 4.340 0.000 0.000 0.268 85 Q C -0.606 175.321 176.000 -0.122 0.000 1.109 85 Q CA -0.140 55.615 55.803 -0.080 0.000 0.968 85 Q CB 0.433 29.039 28.738 -0.221 0.000 1.309 85 Q HN 0.428 nan 8.270 nan 0.000 0.497 86 D N -0.002 120.325 120.400 -0.123 0.000 2.348 86 D HA 0.402 5.042 4.640 0.000 0.000 0.249 86 D C -0.736 175.473 176.300 -0.152 0.000 1.110 86 D CA 0.000 53.992 54.000 -0.014 0.000 0.967 86 D CB 0.560 41.380 40.800 0.033 0.000 1.139 86 D HN 0.371 nan 8.370 nan 0.000 0.466 87 F N -0.728 119.215 119.950 -0.011 0.000 2.691 87 F HA 0.291 4.818 4.527 0.000 0.000 0.334 87 F C 0.136 176.019 175.800 0.137 0.000 1.107 87 F CA -1.054 56.959 58.000 0.023 0.000 0.991 87 F CB 1.225 40.181 39.000 -0.072 0.000 1.400 87 F HN 0.313 nan 8.300 nan 0.000 0.503 88 W N 2.260 123.651 121.300 0.151 0.000 1.889 88 W HA 0.187 4.847 4.660 0.000 0.000 0.373 88 W C 0.624 177.166 176.519 0.038 0.000 0.663 88 W CA -0.135 57.245 57.345 0.060 0.000 2.177 88 W CB 0.306 29.784 29.460 0.030 0.000 1.819 88 W HN 0.656 nan 8.180 nan 0.000 0.505 89 E N 0.742 120.854 120.200 -0.147 0.000 2.463 89 E HA -0.102 4.248 4.350 0.000 0.000 0.201 89 E C 0.459 176.830 176.600 -0.382 0.000 1.045 89 E CA 0.662 56.928 56.400 -0.224 0.000 0.872 89 E CB -0.034 29.566 29.700 -0.167 0.000 0.797 89 E HN 0.033 nan 8.360 nan 0.000 0.538 90 V N 1.879 121.338 119.914 -0.759 0.000 2.455 90 V HA 0.059 4.179 4.120 0.000 0.000 0.273 90 V C 0.376 176.088 176.094 -0.636 0.000 1.045 90 V CA 0.011 61.837 62.300 -0.791 0.000 0.976 90 V CB 1.300 32.401 31.823 -1.204 0.000 0.993 90 V HN 0.146 nan 8.190 nan 0.000 0.475 91 Q N 4.331 123.944 119.800 -0.312 0.000 2.189 91 Q HA 0.416 4.756 4.340 0.000 0.000 0.223 91 Q C 0.452 176.391 176.000 -0.102 0.000 0.828 91 Q CA -0.412 55.298 55.803 -0.154 0.000 0.967 91 Q CB 0.623 29.306 28.738 -0.091 0.000 1.139 91 Q HN 0.547 nan 8.270 nan 0.000 0.497 92 L N -1.068 120.076 121.223 -0.132 0.000 4.192 92 L HA -0.162 4.178 4.340 0.000 0.000 0.403 92 L C 0.249 177.059 176.870 -0.100 0.000 1.163 92 L CA 1.355 56.143 54.840 -0.087 0.000 0.937 92 L CB -1.409 40.628 42.059 -0.036 0.000 2.134 92 L HN 0.456 nan 8.230 nan 0.000 0.754 93 G N -1.265 107.462 108.800 -0.122 0.000 2.378 93 G HA2 0.013 3.973 3.960 0.000 0.000 0.198 93 G HA3 0.013 3.973 3.960 0.000 0.000 0.198 93 G C -0.548 174.250 174.900 -0.170 0.000 1.223 93 G CA -0.359 44.661 45.100 -0.133 0.000 1.088 93 G HN 0.609 nan 8.290 nan 0.000 0.530 94 I N 2.465 122.905 120.570 -0.217 0.000 2.647 94 I HA 0.456 4.626 4.170 0.000 0.000 0.295 94 I C -1.655 174.289 176.117 -0.289 0.000 1.078 94 I CA -1.943 59.157 61.300 -0.333 0.000 1.048 94 I CB 2.438 40.157 38.000 -0.468 0.000 1.239 94 I HN 0.580 nan 8.210 nan 0.000 0.421 95 P HA 0.094 nan 4.420 nan 0.000 0.271 95 P C -1.383 175.732 177.300 -0.308 0.000 1.233 95 P CA 0.091 63.039 63.100 -0.252 0.000 0.789 95 P CB 0.612 32.223 31.700 -0.149 0.000 0.951 96 H N 0.492 119.301 119.070 -0.435 0.000 2.609 96 H HA 0.343 4.899 4.556 0.000 0.000 0.344 96 H C -2.048 172.908 175.328 -0.620 0.000 1.040 96 H CA -2.148 53.565 56.048 -0.558 0.000 1.216 96 H CB 1.528 31.007 29.762 -0.471 0.000 1.529 96 H HN 0.086 nan 8.280 nan 0.000 0.519 97 P HA -0.156 nan 4.420 nan 0.000 0.217 97 P C 0.757 177.513 177.300 -0.907 0.000 1.148 97 P CA 2.009 64.416 63.100 -1.155 0.000 0.828 97 P CB 0.123 30.862 31.700 -1.602 0.000 0.783 98 A N -0.689 121.372 122.820 -1.264 0.000 2.248 98 A HA 0.163 4.483 4.320 0.000 0.000 0.210 98 A C 1.692 179.350 177.584 0.124 0.000 1.174 98 A CA 1.133 53.046 52.037 -0.206 0.000 0.750 98 A CB -1.209 17.927 19.000 0.227 0.000 0.780 98 A HN 0.287 nan 8.150 nan 0.000 0.478 99 G N -0.428 108.221 108.800 -0.252 0.000 4.433 99 G HA2 0.509 4.470 3.960 0.000 0.000 0.304 99 G HA3 0.509 4.470 3.960 0.000 0.000 0.304 99 G C -0.304 174.557 174.900 -0.066 0.000 1.254 99 G CA -0.168 44.820 45.100 -0.186 0.000 0.999 99 G HN 0.271 nan 8.290 nan 0.000 0.576 100 L N -0.328 120.901 121.223 0.009 0.000 2.350 100 L HA 0.644 4.984 4.340 0.000 0.000 0.260 100 L C -0.325 176.557 176.870 0.021 0.000 1.015 100 L CA -1.077 53.702 54.840 -0.102 0.000 0.821 100 L CB 2.889 44.764 42.059 -0.307 0.000 1.370 100 L HN -0.080 nan 8.230 nan 0.000 0.416 101 K N 0.977 121.336 120.400 -0.068 0.000 2.316 101 K HA 0.417 4.737 4.320 0.000 0.000 0.234 101 K C -0.929 175.559 176.600 -0.186 0.000 1.054 101 K CA -0.849 55.407 56.287 -0.052 0.000 0.879 101 K CB 1.648 34.148 32.500 0.000 0.000 1.252 101 K HN 0.343 nan 8.250 nan 0.000 0.471 102 K N 2.862 123.186 120.400 -0.126 0.000 2.228 102 K HA 0.154 4.474 4.320 0.000 0.000 0.284 102 K C -0.522 176.008 176.600 -0.118 0.000 1.088 102 K CA -0.084 56.121 56.287 -0.135 0.000 0.941 102 K CB -0.201 32.271 32.500 -0.046 0.000 1.158 102 K HN 0.333 nan 8.250 nan 0.000 0.438 103 N N 3.748 122.354 118.700 -0.158 0.000 2.462 103 N HA 0.041 4.781 4.740 0.000 0.000 0.242 103 N C 1.073 176.483 175.510 -0.166 0.000 1.010 103 N CA -0.232 52.724 53.050 -0.156 0.000 0.939 103 N CB 1.466 39.839 38.487 -0.189 0.000 1.127 103 N HN 0.278 nan 8.380 nan 0.000 0.509 104 K N 0.708 121.029 120.400 -0.132 0.000 2.159 104 K HA -0.195 4.125 4.320 0.000 0.000 0.217 104 K C 0.168 176.681 176.600 -0.145 0.000 1.048 104 K CA 1.497 57.716 56.287 -0.113 0.000 0.941 104 K CB 0.067 32.501 32.500 -0.111 0.000 0.738 104 K HN 0.420 nan 8.250 nan 0.000 0.469 105 S N -1.641 113.892 115.700 -0.279 0.000 2.632 105 S HA 0.592 5.062 4.470 0.000 0.000 0.289 105 S C -1.099 173.224 174.600 -0.460 0.000 1.115 105 S CA -0.934 57.055 58.200 -0.352 0.000 0.889 105 S CB 2.936 65.794 63.200 -0.569 0.000 1.116 105 S HN -0.014 nan 8.310 nan 0.000 0.486 106 V N 1.134 120.860 119.914 -0.313 0.000 3.077 106 V HA 0.681 4.802 4.120 0.000 0.000 0.299 106 V C -1.091 174.807 176.094 -0.327 0.000 1.276 106 V CA -0.644 61.340 62.300 -0.528 0.000 0.993 106 V CB 2.440 33.695 31.823 -0.946 0.000 1.076 106 V HN 0.960 nan 8.190 nan 0.000 0.434 107 T N 2.074 116.401 114.554 -0.378 0.000 2.933 107 T HA 0.667 5.018 4.350 0.000 0.000 0.305 107 T C -1.186 173.384 174.700 -0.215 0.000 1.092 107 T CA -0.577 61.450 62.100 -0.121 0.000 1.008 107 T CB 2.077 70.924 68.868 -0.036 0.000 1.102 107 T HN 0.419 nan 8.240 nan 0.000 0.469 108 V N 3.713 123.653 119.914 0.043 0.000 2.444 108 V HA 0.500 4.620 4.120 0.000 0.000 0.294 108 V C -0.496 175.740 176.094 0.235 0.000 1.022 108 V CA -0.816 61.550 62.300 0.110 0.000 0.850 108 V CB 1.351 33.304 31.823 0.217 0.000 0.992 108 V HN 0.689 nan 8.190 nan 0.000 0.426 109 L N 3.797 125.108 121.223 0.147 0.000 2.322 109 L HA 0.598 4.938 4.340 0.000 0.000 0.279 109 L C -0.003 176.973 176.870 0.177 0.000 1.036 109 L CA -0.396 54.526 54.840 0.137 0.000 0.807 109 L CB 1.406 43.509 42.059 0.073 0.000 1.226 109 L HN 0.547 nan 8.230 nan 0.000 0.433 110 D N 2.124 122.618 120.400 0.157 0.000 2.329 110 D HA 0.209 4.849 4.640 0.000 0.000 0.232 110 D C -0.679 175.702 176.300 0.134 0.000 1.088 110 D CA -0.459 53.638 54.000 0.162 0.000 0.835 110 D CB 2.073 42.955 40.800 0.136 0.000 1.078 110 D HN 0.158 nan 8.370 nan 0.000 0.495 111 V N 3.975 123.982 119.914 0.155 0.000 2.364 111 V HA 0.275 4.396 4.120 0.000 0.000 0.252 111 V C 1.297 177.460 176.094 0.114 0.000 1.075 111 V CA -0.677 61.718 62.300 0.159 0.000 1.033 111 V CB 0.471 32.443 31.823 0.248 0.000 1.116 111 V HN 0.544 nan 8.190 nan 0.000 0.488 112 G N 2.666 111.522 108.800 0.093 0.000 2.355 112 G HA2 0.433 4.393 3.960 0.000 0.000 0.276 112 G HA3 0.433 4.393 3.960 0.000 0.000 0.276 112 G C 0.048 174.983 174.900 0.058 0.000 1.198 112 G CA -0.304 44.830 45.100 0.058 0.000 0.876 112 G HN 0.886 nan 8.290 nan 0.000 0.478 113 D N 0.551 120.953 120.400 0.003 0.000 2.708 113 D HA -0.227 4.414 4.640 0.000 0.000 0.236 113 D C 1.702 178.079 176.300 0.129 0.000 1.146 113 D CA 1.087 55.087 54.000 0.000 0.000 0.662 113 D CB -0.866 39.947 40.800 0.022 0.000 1.059 113 D HN 0.645 nan 8.370 nan 0.000 0.428 114 A N -0.799 122.075 122.820 0.090 0.000 1.892 114 A HA -0.251 4.069 4.320 0.000 0.000 0.218 114 A C 1.752 179.373 177.584 0.062 0.000 1.188 114 A CA 1.506 53.586 52.037 0.071 0.000 0.631 114 A CB -0.549 18.284 19.000 -0.278 0.000 0.822 114 A HN 0.467 nan 8.150 nan 0.000 0.447 115 Y N -1.397 118.797 120.300 -0.177 0.000 2.163 115 Y HA -0.097 4.453 4.550 0.000 0.000 0.288 115 Y C 1.707 177.820 175.900 0.356 0.000 1.136 115 Y CA 0.916 59.046 58.100 0.050 0.000 1.147 115 Y CB -0.733 37.798 38.460 0.119 0.000 0.987 115 Y HN 0.317 nan 8.280 nan 0.000 0.509 116 F N -0.769 119.308 119.950 0.213 0.000 2.754 116 F HA 0.038 4.566 4.527 0.000 0.000 0.303 116 F C 1.512 177.412 175.800 0.166 0.000 1.196 116 F CA 0.157 58.272 58.000 0.192 0.000 1.416 116 F CB -0.682 38.422 39.000 0.174 0.000 1.092 116 F HN -0.084 nan 8.300 nan 0.000 0.541 117 S N -1.719 114.179 115.700 0.330 0.000 2.649 117 S HA 0.200 4.670 4.470 0.000 0.000 0.246 117 S C 0.350 175.082 174.600 0.220 0.000 1.057 117 S CA -0.113 58.237 58.200 0.250 0.000 1.051 117 S CB 0.860 64.207 63.200 0.245 0.000 1.018 117 S HN -0.122 nan 8.310 nan 0.000 0.569 118 V N 5.541 125.596 119.914 0.235 0.000 2.439 118 V HA 0.388 4.508 4.120 0.000 0.000 0.282 118 V C -2.299 173.878 176.094 0.140 0.000 1.039 118 V CA -2.033 60.381 62.300 0.189 0.000 0.913 118 V CB 1.360 33.321 31.823 0.230 0.000 0.983 118 V HN 0.150 nan 8.190 nan 0.000 0.460 119 P HA 0.284 nan 4.420 nan 0.000 0.277 119 P C -1.018 176.320 177.300 0.063 0.000 1.240 119 P CA -0.499 62.651 63.100 0.083 0.000 0.798 119 P CB 1.711 33.459 31.700 0.082 0.000 0.979 120 L N 2.111 123.358 121.223 0.039 0.000 2.317 120 L HA 0.393 4.733 4.340 0.000 0.000 0.281 120 L C -0.023 176.862 176.870 0.025 0.000 1.024 120 L CA -0.599 54.248 54.840 0.013 0.000 0.810 120 L CB 0.720 42.753 42.059 -0.043 0.000 1.240 120 L HN 0.270 nan 8.230 nan 0.000 0.427 121 D N 2.676 123.097 120.400 0.035 0.000 2.570 121 D HA -0.134 4.506 4.640 0.000 0.000 0.243 121 D C 1.069 177.398 176.300 0.048 0.000 1.171 121 D CA 0.591 54.621 54.000 0.051 0.000 0.879 121 D CB 0.874 41.715 40.800 0.067 0.000 1.143 121 D HN 0.708 nan 8.370 nan 0.000 0.511 122 E N 2.727 122.941 120.200 0.024 0.000 2.187 122 E HA -0.226 4.124 4.350 0.000 0.000 0.199 122 E C 0.565 177.148 176.600 -0.028 0.000 1.004 122 E CA 1.531 57.928 56.400 -0.005 0.000 0.813 122 E CB 0.104 29.801 29.700 -0.005 0.000 0.736 122 E HN 0.511 nan 8.360 nan 0.000 0.468 123 D N -1.151 119.254 120.400 0.008 0.000 2.332 123 D HA -0.050 4.590 4.640 0.000 0.000 0.244 123 D C 0.450 176.756 176.300 0.011 0.000 1.136 123 D CA 0.348 54.345 54.000 -0.004 0.000 0.884 123 D CB 0.075 40.902 40.800 0.044 0.000 0.906 123 D HN 0.266 nan 8.370 nan 0.000 0.520 124 F N 0.014 119.835 119.950 -0.214 0.000 2.675 124 F HA 0.161 4.689 4.527 0.000 0.000 0.315 124 F C 1.849 177.412 175.800 -0.394 0.000 0.888 124 F CA -0.193 57.649 58.000 -0.265 0.000 1.100 124 F CB 0.342 39.300 39.000 -0.070 0.000 0.908 124 F HN -0.324 nan 8.300 nan 0.000 0.657 125 R N 1.395 121.804 120.500 -0.152 0.000 2.198 125 R HA -0.274 4.066 4.340 0.000 0.000 0.258 125 R C 1.863 178.008 176.300 -0.260 0.000 1.173 125 R CA 2.299 58.302 56.100 -0.162 0.000 0.991 125 R CB -0.665 29.586 30.300 -0.081 0.000 0.879 125 R HN 0.434 nan 8.270 nan 0.000 0.460 126 K N -0.523 119.608 120.400 -0.447 0.000 2.362 126 K HA -0.147 4.173 4.320 0.000 0.000 0.200 126 K C 1.222 177.600 176.600 -0.370 0.000 1.046 126 K CA 1.465 57.518 56.287 -0.390 0.000 0.952 126 K CB -0.150 32.088 32.500 -0.437 0.000 0.753 126 K HN 0.372 nan 8.250 nan 0.000 0.466 127 Y N 1.874 121.864 120.300 -0.517 0.000 2.475 127 Y HA -0.031 4.519 4.550 0.000 0.000 0.289 127 Y C 1.956 177.696 175.900 -0.266 0.000 1.121 127 Y CA 0.562 58.298 58.100 -0.608 0.000 1.257 127 Y CB 0.242 38.073 38.460 -1.047 0.000 1.026 127 Y HN 0.219 nan 8.280 nan 0.000 0.555 128 T N -1.450 113.069 114.554 -0.058 0.000 3.272 128 T HA 0.408 4.758 4.350 0.000 0.000 0.250 128 T C 0.643 175.599 174.700 0.426 0.000 1.082 128 T CA -0.166 62.025 62.100 0.153 0.000 0.968 128 T CB -0.547 68.323 68.868 0.003 0.000 1.015 128 T HN 0.199 nan 8.240 nan 0.000 0.563 129 A N 1.928 124.907 122.820 0.265 0.000 2.477 129 A HA 0.576 4.896 4.320 0.000 0.000 0.246 129 A C -0.140 177.639 177.584 0.326 0.000 1.078 129 A CA -0.643 51.519 52.037 0.208 0.000 0.770 129 A CB -0.419 18.643 19.000 0.102 0.000 1.011 129 A HN 0.770 nan 8.150 nan 0.000 0.494 130 F N -0.520 119.500 119.950 0.117 0.000 2.574 130 F HA 0.645 5.172 4.527 0.000 0.000 0.313 130 F C -0.327 175.500 175.800 0.045 0.000 1.130 130 F CA -0.773 57.270 58.000 0.071 0.000 0.936 130 F CB 1.230 40.275 39.000 0.074 0.000 1.219 130 F HN 0.298 nan 8.300 nan 0.000 0.445 131 T N 5.033 119.660 114.554 0.122 0.000 2.767 131 T HA 0.448 4.798 4.350 0.000 0.000 0.284 131 T C 0.077 174.836 174.700 0.098 0.000 0.973 131 T CA -0.467 61.648 62.100 0.025 0.000 0.996 131 T CB 1.094 69.940 68.868 -0.037 0.000 0.927 131 T HN 0.443 nan 8.240 nan 0.000 0.456 132 I N 5.236 125.870 120.570 0.107 0.000 2.452 132 I HA 0.213 4.383 4.170 0.000 0.000 0.287 132 I C -2.052 174.094 176.117 0.048 0.000 1.079 132 I CA -2.809 58.566 61.300 0.124 0.000 1.387 132 I CB 0.359 38.457 38.000 0.163 0.000 1.404 132 I HN 0.315 nan 8.210 nan 0.000 0.522 133 P HA 0.102 nan 4.420 nan 0.000 0.267 133 P C -0.025 177.290 177.300 0.025 0.000 1.205 133 P CA 0.144 63.261 63.100 0.028 0.000 0.765 133 P CB 0.488 32.219 31.700 0.051 0.000 0.828 134 S N 1.749 117.458 115.700 0.014 0.000 2.523 134 S HA 0.469 4.939 4.470 0.000 0.000 0.275 134 S C 1.558 176.169 174.600 0.018 0.000 1.281 134 S CA -0.189 58.017 58.200 0.010 0.000 1.050 134 S CB -0.396 62.804 63.200 -0.000 0.000 0.937 134 S HN 0.365 nan 8.310 nan 0.000 0.492 135 I N 2.069 122.647 120.570 0.013 0.000 2.206 135 I HA 0.194 4.364 4.170 0.000 0.000 0.239 135 I C 1.466 177.592 176.117 0.015 0.000 1.078 135 I CA 1.648 62.958 61.300 0.015 0.000 1.367 135 I CB -1.923 36.082 38.000 0.009 0.000 1.078 135 I HN 0.949 nan 8.210 nan 0.000 0.413 136 N N 2.238 120.944 118.700 0.009 0.000 2.439 136 N HA 0.196 4.936 4.740 0.000 0.000 0.243 136 N C 0.324 175.837 175.510 0.006 0.000 1.088 136 N CA -0.033 53.021 53.050 0.008 0.000 0.940 136 N CB -1.012 37.478 38.487 0.004 0.000 1.180 136 N HN 0.681 nan 8.380 nan 0.000 0.505 137 N N 0.262 118.968 118.700 0.010 0.000 2.601 137 N HA -0.114 4.626 4.740 0.000 0.000 0.201 137 N C 0.846 176.357 175.510 0.002 0.000 1.355 137 N CA 0.332 53.386 53.050 0.008 0.000 0.880 137 N CB 0.359 38.855 38.487 0.015 0.000 1.071 137 N HN 0.874 nan 8.380 nan 0.000 0.454 138 E N 0.718 120.917 120.200 -0.001 0.000 2.162 138 E HA -0.004 4.346 4.350 0.000 0.000 0.193 138 E C 0.674 177.268 176.600 -0.010 0.000 0.953 138 E CA 0.416 56.813 56.400 -0.004 0.000 0.849 138 E CB 0.237 29.935 29.700 -0.003 0.000 0.810 138 E HN 0.250 nan 8.360 nan 0.000 0.470 139 T N 3.573 118.120 114.554 -0.011 0.000 2.817 139 T HA 0.312 4.662 4.350 0.000 0.000 0.293 139 T C -2.186 172.500 174.700 -0.023 0.000 0.964 139 T CA -1.751 60.339 62.100 -0.018 0.000 1.085 139 T CB 0.655 69.514 68.868 -0.016 0.000 0.921 139 T HN -0.036 nan 8.240 nan 0.000 0.502 140 P HA 0.316 nan 4.420 nan 0.000 0.272 140 P C 0.387 177.656 177.300 -0.051 0.000 1.223 140 P CA -0.274 62.800 63.100 -0.043 0.000 0.784 140 P CB 0.573 32.242 31.700 -0.052 0.000 0.923 141 G N 3.304 112.072 108.800 -0.054 0.000 2.365 141 G HA2 0.340 4.300 3.960 0.000 0.000 0.249 141 G HA3 0.340 4.300 3.960 0.000 0.000 0.249 141 G C 0.597 175.435 174.900 -0.104 0.000 1.288 141 G CA -0.583 44.483 45.100 -0.057 0.000 0.887 141 G HN 0.536 nan 8.290 nan 0.000 0.524 142 I N 1.033 121.531 120.570 -0.119 0.000 2.421 142 I HA 0.294 4.464 4.170 0.000 0.000 0.291 142 I C 0.312 176.184 176.117 -0.407 0.000 1.089 142 I CA -0.494 60.644 61.300 -0.269 0.000 1.354 142 I CB 0.063 37.892 38.000 -0.286 0.000 1.413 142 I HN 0.331 nan 8.210 nan 0.000 0.513 143 R N 5.330 125.560 120.500 -0.449 0.000 2.490 143 R HA 0.540 4.880 4.340 0.000 0.000 0.278 143 R C -1.222 174.625 176.300 -0.754 0.000 1.069 143 R CA -0.254 55.578 56.100 -0.447 0.000 1.080 143 R CB 0.945 31.073 30.300 -0.286 0.000 1.030 143 R HN 0.579 nan 8.270 nan 0.000 0.491 144 Y N -0.438 119.504 120.300 -0.597 0.000 2.705 144 Y HA 0.270 4.820 4.550 0.000 0.000 0.332 144 Y C -0.385 175.072 175.900 -0.738 0.000 1.157 144 Y CA -0.856 56.804 58.100 -0.733 0.000 1.091 144 Y CB 1.907 39.733 38.460 -1.058 0.000 1.301 144 Y HN 0.500 nan 8.280 nan 0.000 0.488 145 Q N -0.132 119.493 119.800 -0.291 0.000 2.403 145 Q HA 0.385 4.725 4.340 0.000 0.000 0.267 145 Q C -2.305 173.740 176.000 0.075 0.000 0.991 145 Q CA -0.899 54.876 55.803 -0.047 0.000 0.906 145 Q CB 1.387 30.102 28.738 -0.038 0.000 1.422 145 Q HN 0.658 nan 8.270 nan 0.000 0.400 146 Y N 2.069 122.452 120.300 0.138 0.000 2.411 146 Y HA 0.131 4.681 4.550 0.000 0.000 0.333 146 Y C 1.092 176.973 175.900 -0.033 0.000 1.186 146 Y CA 0.625 58.759 58.100 0.056 0.000 1.381 146 Y CB 0.771 39.243 38.460 0.021 0.000 1.273 146 Y HN 0.734 nan 8.280 nan 0.000 0.546 147 N N 0.692 119.465 118.700 0.122 0.000 2.348 147 N HA 0.043 4.783 4.740 0.000 0.000 0.183 147 N C -0.360 175.183 175.510 0.055 0.000 1.094 147 N CA 0.332 53.415 53.050 0.055 0.000 0.885 147 N CB 0.801 39.306 38.487 0.029 0.000 1.065 147 N HN 0.353 nan 8.380 nan 0.000 0.472 148 V N 1.070 121.029 119.914 0.075 0.000 3.234 148 V HA 0.405 4.525 4.120 0.000 0.000 0.317 148 V C -0.460 175.628 176.094 -0.009 0.000 1.147 148 V CA -0.924 61.404 62.300 0.047 0.000 1.037 148 V CB 1.850 33.698 31.823 0.042 0.000 1.148 148 V HN -0.045 nan 8.190 nan 0.000 0.455 149 L N 4.345 125.582 121.223 0.024 0.000 2.530 149 L HA 0.229 4.569 4.340 0.000 0.000 0.273 149 L C -2.201 174.652 176.870 -0.028 0.000 1.141 149 L CA -1.209 53.653 54.840 0.036 0.000 0.905 149 L CB 0.279 42.424 42.059 0.144 0.000 1.202 149 L HN 0.505 nan 8.230 nan 0.000 0.473 150 P HA 0.040 nan 4.420 nan 0.000 0.271 150 P C 0.070 177.454 177.300 0.141 0.000 1.218 150 P CA -0.338 62.417 63.100 -0.575 0.000 0.780 150 P CB 0.833 32.003 31.700 -0.884 0.000 0.901 151 Q N 2.234 122.237 119.800 0.338 0.000 2.079 151 Q HA -0.072 4.268 4.340 0.000 0.000 0.200 151 Q C 2.082 178.227 176.000 0.243 0.000 0.974 151 Q CA 2.424 58.399 55.803 0.287 0.000 0.840 151 Q CB -1.147 27.721 28.738 0.217 0.000 0.898 151 Q HN 0.665 nan 8.270 nan 0.000 0.430 152 G N -1.341 107.713 108.800 0.423 0.000 2.494 152 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 152 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 152 G C -0.059 175.136 174.900 0.492 0.000 1.140 152 G CA -0.261 45.129 45.100 0.484 0.000 0.801 152 G HN 0.351 nan 8.290 nan 0.000 0.536 153 W N 1.963 123.333 121.300 0.117 0.000 2.274 153 W HA 0.136 4.796 4.660 0.000 0.000 0.345 153 W C 1.732 178.216 176.519 -0.057 0.000 1.265 153 W CA -0.115 57.141 57.345 -0.148 0.000 1.293 153 W CB 0.751 29.937 29.460 -0.456 0.000 1.175 153 W HN 0.046 nan 8.180 nan 0.000 0.577 154 K N 2.609 122.491 120.400 -0.865 0.000 2.009 154 K HA -0.146 4.174 4.320 0.000 0.000 0.210 154 K C 1.985 177.849 176.600 -1.226 0.000 1.049 154 K CA 1.991 57.769 56.287 -0.847 0.000 0.929 154 K CB -0.763 31.378 32.500 -0.597 0.000 0.714 154 K HN 0.736 nan 8.250 nan 0.000 0.440 155 G N 0.020 107.405 108.800 -2.357 0.000 2.422 155 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 155 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 155 G C 1.436 175.659 174.900 -1.129 0.000 1.140 155 G CA 0.777 44.496 45.100 -2.301 0.000 0.775 155 G HN 0.325 nan 8.290 nan 0.000 0.545 156 S N 1.662 117.022 115.700 -0.568 0.000 2.393 156 S HA -0.175 4.295 4.470 0.000 0.000 0.235 156 S C 0.486 174.893 174.600 -0.322 0.000 1.061 156 S CA 1.999 60.147 58.200 -0.087 0.000 1.129 156 S CB -0.957 62.409 63.200 0.277 0.000 1.011 156 S HN 0.463 nan 8.310 nan 0.000 0.436 157 P HA -0.035 nan 4.420 nan 0.000 0.216 157 P C 1.330 178.485 177.300 -0.243 0.000 1.153 157 P CA 1.645 64.595 63.100 -0.250 0.000 0.848 157 P CB -0.150 31.472 31.700 -0.129 0.000 0.787 158 A N 0.205 122.819 122.820 -0.343 0.000 1.873 158 A HA -0.130 4.191 4.320 0.000 0.000 0.215 158 A C 2.440 179.923 177.584 -0.168 0.000 1.186 158 A CA 1.372 53.253 52.037 -0.261 0.000 0.616 158 A CB -1.541 17.235 19.000 -0.372 0.000 0.823 158 A HN 0.091 nan 8.150 nan 0.000 0.442 159 I N -1.781 118.659 120.570 -0.217 0.000 2.179 159 I HA -0.247 3.923 4.170 0.000 0.000 0.242 159 I C 2.398 178.484 176.117 -0.052 0.000 1.088 159 I CA 1.787 63.037 61.300 -0.083 0.000 1.357 159 I CB -0.417 37.561 38.000 -0.037 0.000 1.051 159 I HN 0.466 nan 8.210 nan 0.000 0.409 160 F N 1.588 121.386 119.950 -0.253 0.000 2.095 160 F HA -0.308 4.220 4.527 0.000 0.000 0.298 160 F C 2.692 178.381 175.800 -0.185 0.000 1.104 160 F CA 1.938 59.784 58.000 -0.256 0.000 1.232 160 F CB -0.416 38.315 39.000 -0.448 0.000 0.987 160 F HN 0.032 nan 8.300 nan 0.000 0.475 161 Q N -0.431 119.320 119.800 -0.082 0.000 2.061 161 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 161 Q C 2.514 178.388 176.000 -0.210 0.000 0.984 161 Q CA 1.992 57.703 55.803 -0.153 0.000 0.846 161 Q CB -0.440 28.276 28.738 -0.037 0.000 0.902 161 Q HN 0.498 nan 8.270 nan 0.000 0.421 162 S N -0.443 115.172 115.700 -0.141 0.000 2.359 162 S HA -0.191 4.279 4.470 0.000 0.000 0.223 162 S C 2.028 176.514 174.600 -0.191 0.000 1.039 162 S CA 1.844 59.973 58.200 -0.118 0.000 1.042 162 S CB -0.302 62.867 63.200 -0.052 0.000 0.915 162 S HN 0.450 nan 8.310 nan 0.000 0.439 163 S N 1.151 116.710 115.700 -0.235 0.000 2.359 163 S HA -0.159 4.311 4.470 0.000 0.000 0.224 163 S C 1.848 176.201 174.600 -0.412 0.000 1.035 163 S CA 1.789 59.815 58.200 -0.289 0.000 1.018 163 S CB -0.539 62.505 63.200 -0.261 0.000 0.876 163 S HN 0.556 nan 8.310 nan 0.000 0.448 164 M N 2.426 121.695 119.600 -0.553 0.000 2.065 164 M HA -0.136 4.344 4.480 0.000 0.000 0.259 164 M C 2.326 178.409 176.300 -0.361 0.000 1.069 164 M CA 2.336 57.306 55.300 -0.549 0.000 1.110 164 M CB -1.595 30.591 32.600 -0.690 0.000 1.328 164 M HN 0.492 nan 8.290 nan 0.000 0.405 165 T N -1.648 112.745 114.554 -0.268 0.000 2.685 165 T HA -0.242 4.108 4.350 0.000 0.000 0.268 165 T C 1.845 176.431 174.700 -0.191 0.000 1.034 165 T CA 2.006 63.997 62.100 -0.182 0.000 1.149 165 T CB -0.711 68.083 68.868 -0.124 0.000 0.860 165 T HN 0.512 nan 8.240 nan 0.000 0.449 166 K N 0.666 120.928 120.400 -0.230 0.000 2.097 166 K HA 0.153 4.473 4.320 0.000 0.000 0.205 166 K C 2.335 178.727 176.600 -0.348 0.000 1.050 166 K CA 1.329 57.472 56.287 -0.239 0.000 0.938 166 K CB -0.317 32.041 32.500 -0.236 0.000 0.718 166 K HN 0.400 nan 8.250 nan 0.000 0.442 167 I N 0.941 121.211 120.570 -0.500 0.000 2.286 167 I HA -0.230 3.940 4.170 0.000 0.000 0.245 167 I C 2.054 177.915 176.117 -0.426 0.000 1.104 167 I CA 0.998 61.872 61.300 -0.711 0.000 1.397 167 I CB -0.091 37.417 38.000 -0.820 0.000 1.072 167 I HN 0.103 nan 8.210 nan 0.000 0.417 168 L N 0.679 121.721 121.223 -0.302 0.000 2.141 168 L HA -0.174 4.166 4.340 0.000 0.000 0.209 168 L C 3.137 180.009 176.870 0.003 0.000 1.094 168 L CA 1.465 56.209 54.840 -0.159 0.000 0.763 168 L CB -1.230 40.745 42.059 -0.140 0.000 0.908 168 L HN 0.326 nan 8.230 nan 0.000 0.437 169 E N 1.459 121.644 120.200 -0.024 0.000 2.108 169 E HA -0.256 4.094 4.350 0.000 0.000 0.203 169 E C 0.037 176.695 176.600 0.098 0.000 1.022 169 E CA 2.053 58.468 56.400 0.025 0.000 0.823 169 E CB -2.573 27.119 29.700 -0.014 0.000 0.744 169 E HN 0.475 nan 8.360 nan 0.000 0.456 170 P HA -0.106 nan 4.420 nan 0.000 0.217 170 P C 1.528 178.951 177.300 0.206 0.000 1.150 170 P CA 1.269 64.476 63.100 0.179 0.000 0.832 170 P CB -0.231 31.608 31.700 0.233 0.000 0.787 171 F N 1.815 121.859 119.950 0.156 0.000 2.146 171 F HA -0.089 4.438 4.527 0.000 0.000 0.298 171 F C 2.160 177.997 175.800 0.061 0.000 1.096 171 F CA 1.594 59.672 58.000 0.129 0.000 1.275 171 F CB -0.323 38.816 39.000 0.233 0.000 1.008 171 F HN -0.223 nan 8.300 nan 0.000 0.480 172 K N -0.319 120.240 120.400 0.264 0.000 2.283 172 K HA -0.151 4.169 4.320 0.000 0.000 0.202 172 K C 1.998 178.620 176.600 0.036 0.000 1.048 172 K CA 0.748 57.114 56.287 0.131 0.000 0.948 172 K CB -0.091 32.466 32.500 0.094 0.000 0.742 172 K HN 0.087 nan 8.250 nan 0.000 0.458 173 K N 1.350 121.766 120.400 0.027 0.000 2.128 173 K HA -0.021 4.299 4.320 0.000 0.000 0.202 173 K C 1.799 178.376 176.600 -0.039 0.000 1.050 173 K CA 1.112 57.397 56.287 -0.003 0.000 0.966 173 K CB 0.240 32.744 32.500 0.007 0.000 0.759 173 K HN 0.180 nan 8.250 nan 0.000 0.454 174 Q N 0.107 119.865 119.800 -0.070 0.000 2.488 174 Q HA -0.061 4.279 4.340 0.000 0.000 0.211 174 Q C -0.342 175.551 176.000 -0.177 0.000 0.967 174 Q CA 0.714 56.439 55.803 -0.131 0.000 0.926 174 Q CB 0.075 28.702 28.738 -0.185 0.000 0.992 174 Q HN 0.192 nan 8.270 nan 0.000 0.506 175 N N -0.485 118.121 118.700 -0.156 0.000 2.722 175 N HA 0.128 4.868 4.740 0.000 0.000 0.242 175 N C -2.504 172.978 175.510 -0.047 0.000 1.398 175 N CA -0.814 52.155 53.050 -0.135 0.000 0.755 175 N CB 1.624 39.972 38.487 -0.231 0.000 1.268 175 N HN -0.119 nan 8.380 nan 0.000 0.522 176 P HA 0.056 nan 4.420 nan 0.000 0.245 176 P C 0.671 177.966 177.300 -0.009 0.000 1.212 176 P CA 0.910 64.000 63.100 -0.017 0.000 0.774 176 P CB 0.229 31.916 31.700 -0.020 0.000 0.999 177 D N -0.577 119.817 120.400 -0.010 0.000 2.346 177 D HA 0.091 4.731 4.640 0.000 0.000 0.206 177 D C 0.753 177.062 176.300 0.015 0.000 1.001 177 D CA 0.085 54.083 54.000 -0.003 0.000 0.871 177 D CB -0.322 40.472 40.800 -0.011 0.000 0.943 177 D HN 0.124 nan 8.370 nan 0.000 0.518 178 I N 1.501 122.091 120.570 0.033 0.000 2.342 178 I HA 0.314 4.484 4.170 0.000 0.000 0.291 178 I C 0.048 176.211 176.117 0.078 0.000 1.010 178 I CA -1.048 60.293 61.300 0.068 0.000 1.308 178 I CB 1.987 40.062 38.000 0.126 0.000 1.400 178 I HN 0.055 nan 8.210 nan 0.000 0.488 179 V N 5.845 125.819 119.914 0.099 0.000 2.432 179 V HA 0.446 4.566 4.120 0.000 0.000 0.271 179 V C -0.138 176.082 176.094 0.210 0.000 1.046 179 V CA -0.346 62.046 62.300 0.154 0.000 0.945 179 V CB 0.528 32.560 31.823 0.349 0.000 0.992 179 V HN 0.486 nan 8.190 nan 0.000 0.471 180 I N 5.831 126.463 120.570 0.104 0.000 2.410 180 I HA 0.503 4.673 4.170 0.000 0.000 0.286 180 I C -0.997 175.168 176.117 0.080 0.000 1.009 180 I CA -0.312 61.067 61.300 0.131 0.000 1.111 180 I CB 1.466 39.503 38.000 0.062 0.000 1.262 180 I HN 0.546 nan 8.210 nan 0.000 0.443 181 Y N 4.821 125.164 120.300 0.073 0.000 2.409 181 Y HA 0.605 5.155 4.550 0.000 0.000 0.339 181 Y C 0.044 176.049 175.900 0.176 0.000 1.033 181 Y CA -0.558 57.588 58.100 0.077 0.000 1.094 181 Y CB 1.666 40.092 38.460 -0.058 0.000 1.210 181 Y HN 0.418 nan 8.280 nan 0.000 0.456 182 Q N 2.579 122.599 119.800 0.368 0.000 2.379 182 Q HA 0.374 4.714 4.340 0.000 0.000 0.278 182 Q C -2.311 173.922 176.000 0.389 0.000 1.068 182 Q CA -0.956 55.057 55.803 0.350 0.000 0.816 182 Q CB 3.067 31.914 28.738 0.183 0.000 1.387 182 Q HN 0.816 nan 8.270 nan 0.000 0.413 183 Y N 4.638 125.069 120.300 0.218 0.000 2.282 183 Y HA 0.251 4.801 4.550 0.000 0.000 0.317 183 Y C -0.097 175.871 175.900 0.113 0.000 1.236 183 Y CA -0.137 58.019 58.100 0.093 0.000 1.134 183 Y CB 0.542 38.973 38.460 -0.049 0.000 1.267 183 Y HN 0.939 nan 8.280 nan 0.000 0.410 184 M N 1.783 121.262 119.600 -0.200 0.000 7.319 184 M HA -0.383 4.098 4.480 0.000 0.000 0.313 184 M C 0.323 176.664 176.300 0.069 0.000 0.480 184 M CA 2.124 57.324 55.300 -0.165 0.000 1.311 184 M CB -0.905 31.435 32.600 -0.434 0.000 0.421 184 M HN 0.716 nan 8.290 nan 0.000 0.852 185 D N 0.879 121.306 120.400 0.046 0.000 2.363 185 D HA 0.054 4.694 4.640 0.000 0.000 0.226 185 D C -0.109 176.316 176.300 0.208 0.000 1.020 185 D CA 0.821 54.889 54.000 0.114 0.000 0.892 185 D CB -0.234 40.608 40.800 0.070 0.000 0.900 185 D HN 0.293 nan 8.370 nan 0.000 0.531 186 D N 0.531 121.090 120.400 0.265 0.000 2.210 186 D HA 0.329 4.969 4.640 0.000 0.000 0.249 186 D C -0.390 176.154 176.300 0.407 0.000 1.062 186 D CA -0.389 53.850 54.000 0.397 0.000 0.891 186 D CB 1.930 43.061 40.800 0.552 0.000 1.186 186 D HN -0.149 nan 8.370 nan 0.000 0.432 187 L N 3.853 125.285 121.223 0.348 0.000 2.563 187 L HA 0.229 4.569 4.340 0.000 0.000 0.259 187 L C -1.839 175.104 176.870 0.122 0.000 1.034 187 L CA -0.728 54.253 54.840 0.235 0.000 0.899 187 L CB 0.737 42.891 42.059 0.157 0.000 1.159 187 L HN 0.317 nan 8.230 nan 0.000 0.456 188 Y N 4.553 124.754 120.300 -0.164 0.000 2.335 188 Y HA 0.626 5.176 4.550 0.000 0.000 0.331 188 Y C -0.613 175.153 175.900 -0.222 0.000 1.094 188 Y CA -0.213 57.623 58.100 -0.439 0.000 1.253 188 Y CB 1.056 38.858 38.460 -1.097 0.000 1.203 188 Y HN 0.306 nan 8.280 nan 0.000 0.508 189 V N 6.937 126.558 119.914 -0.490 0.000 2.357 189 V HA 0.522 4.642 4.120 0.000 0.000 0.281 189 V C 0.301 176.099 176.094 -0.493 0.000 1.015 189 V CA -0.463 61.658 62.300 -0.298 0.000 0.827 189 V CB 0.814 32.557 31.823 -0.133 0.000 1.018 189 V HN 1.013 nan 8.190 nan 0.000 0.432 190 G N 2.772 111.308 108.800 -0.438 0.000 2.441 190 G HA2 0.830 4.790 3.960 0.000 0.000 0.334 190 G HA3 0.830 4.790 3.960 0.000 0.000 0.334 190 G C -0.366 174.439 174.900 -0.159 0.000 1.161 190 G CA -0.058 44.794 45.100 -0.412 0.000 0.935 190 G HN 0.964 nan 8.290 nan 0.000 0.488 191 S N -0.957 114.594 115.700 -0.248 0.000 2.643 191 S HA 0.418 4.889 4.470 0.000 0.000 0.270 191 S C -0.156 174.333 174.600 -0.185 0.000 1.166 191 S CA -0.379 57.717 58.200 -0.173 0.000 0.815 191 S CB 1.891 65.019 63.200 -0.121 0.000 1.139 191 S HN 0.414 nan 8.310 nan 0.000 0.472 192 D N -0.133 120.203 120.400 -0.107 0.000 2.338 192 D HA 0.292 4.932 4.640 0.000 0.000 0.208 192 D C 0.617 176.871 176.300 -0.078 0.000 0.997 192 D CA 0.184 54.135 54.000 -0.080 0.000 0.880 192 D CB -0.113 40.661 40.800 -0.043 0.000 0.980 192 D HN 0.578 nan 8.370 nan 0.000 0.509 193 L N 0.767 121.949 121.223 -0.068 0.000 2.479 193 L HA 0.224 4.565 4.340 0.000 0.000 0.270 193 L C 0.696 177.538 176.870 -0.047 0.000 1.236 193 L CA -0.299 54.524 54.840 -0.027 0.000 0.823 193 L CB 0.131 42.215 42.059 0.042 0.000 1.098 193 L HN -0.041 nan 8.230 nan 0.000 0.500 194 E N 0.270 120.472 120.200 0.003 0.000 2.283 194 E HA 0.205 4.555 4.350 0.000 0.000 0.267 194 E C 0.876 177.517 176.600 0.069 0.000 1.045 194 E CA -0.541 55.867 56.400 0.013 0.000 0.884 194 E CB 0.895 30.605 29.700 0.017 0.000 1.106 194 E HN 0.377 nan 8.360 nan 0.000 0.408 195 I N 2.515 123.132 120.570 0.078 0.000 2.358 195 I HA -0.282 3.888 4.170 0.000 0.000 0.257 195 I C 1.665 177.848 176.117 0.109 0.000 1.123 195 I CA 1.984 63.361 61.300 0.128 0.000 1.393 195 I CB -1.642 36.417 38.000 0.099 0.000 1.073 195 I HN 0.732 nan 8.210 nan 0.000 0.437 196 G N -0.196 108.649 108.800 0.076 0.000 2.434 196 G HA2 -0.254 3.706 3.960 0.000 0.000 0.214 196 G HA3 -0.254 3.706 3.960 0.000 0.000 0.214 196 G C 1.544 176.482 174.900 0.063 0.000 1.202 196 G CA 0.367 45.501 45.100 0.058 0.000 0.788 196 G HN 0.348 nan 8.290 nan 0.000 0.539 197 Q N -0.981 118.862 119.800 0.072 0.000 2.444 197 Q HA 0.143 4.483 4.340 0.000 0.000 0.206 197 Q C 1.848 177.919 176.000 0.117 0.000 0.948 197 Q CA 0.222 56.068 55.803 0.072 0.000 0.946 197 Q CB -0.060 28.709 28.738 0.052 0.000 1.027 197 Q HN 0.780 nan 8.270 nan 0.000 0.513 198 H N -0.457 118.625 119.070 0.020 0.000 2.320 198 H HA 0.094 4.650 4.556 0.000 0.000 0.309 198 H C 1.336 176.684 175.328 0.033 0.000 1.057 198 H CA 0.431 56.492 56.048 0.021 0.000 1.374 198 H CB 0.501 30.266 29.762 0.005 0.000 1.421 198 H HN 0.028 nan 8.280 nan 0.000 0.532 199 R N 0.403 120.865 120.500 -0.064 0.000 2.261 199 R HA -0.087 4.253 4.340 0.000 0.000 0.236 199 R C 1.952 178.216 176.300 -0.059 0.000 1.141 199 R CA 1.279 57.313 56.100 -0.110 0.000 1.001 199 R CB -0.413 29.880 30.300 -0.012 0.000 0.866 199 R HN 0.448 nan 8.270 nan 0.000 0.468 200 T N 0.955 115.503 114.554 -0.010 0.000 2.698 200 T HA -0.041 4.309 4.350 0.000 0.000 0.260 200 T C 1.778 176.505 174.700 0.044 0.000 1.044 200 T CA 0.632 62.746 62.100 0.023 0.000 1.149 200 T CB 0.016 68.907 68.868 0.039 0.000 0.864 200 T HN 0.061 nan 8.240 nan 0.000 0.419 201 K N 0.986 121.424 120.400 0.064 0.000 2.160 201 K HA -0.040 4.280 4.320 0.000 0.000 0.206 201 K C 2.166 178.856 176.600 0.149 0.000 1.047 201 K CA 0.820 57.208 56.287 0.168 0.000 0.930 201 K CB -0.514 32.097 32.500 0.185 0.000 0.720 201 K HN 0.331 nan 8.250 nan 0.000 0.450 202 I N 1.335 121.886 120.570 -0.032 0.000 2.252 202 I HA -0.196 3.974 4.170 0.000 0.000 0.245 202 I C 1.998 178.098 176.117 -0.028 0.000 1.102 202 I CA 1.208 62.455 61.300 -0.088 0.000 1.385 202 I CB -1.013 36.875 38.000 -0.186 0.000 1.064 202 I HN 0.127 nan 8.210 nan 0.000 0.414 203 E N 0.627 120.829 120.200 0.004 0.000 2.204 203 E HA -0.217 4.133 4.350 0.000 0.000 0.194 203 E C 2.026 178.665 176.600 0.066 0.000 0.989 203 E CA 0.699 57.115 56.400 0.028 0.000 0.824 203 E CB -0.117 29.601 29.700 0.029 0.000 0.756 203 E HN 0.567 nan 8.360 nan 0.000 0.477 204 E N 0.090 120.365 120.200 0.124 0.000 2.208 204 E HA -0.132 4.218 4.350 0.000 0.000 0.193 204 E C 1.934 178.664 176.600 0.216 0.000 0.988 204 E CA 0.256 56.788 56.400 0.220 0.000 0.828 204 E CB 0.140 30.042 29.700 0.337 0.000 0.763 204 E HN 0.052 nan 8.360 nan 0.000 0.478 205 L N 0.754 121.973 121.223 -0.008 0.000 2.127 205 L HA 0.036 4.376 4.340 0.000 0.000 0.203 205 L C 2.282 179.073 176.870 -0.131 0.000 1.080 205 L CA 1.498 56.119 54.840 -0.365 0.000 0.768 205 L CB -0.322 41.352 42.059 -0.641 0.000 0.924 205 L HN -0.089 nan 8.230 nan 0.000 0.444 206 R N -0.831 119.634 120.500 -0.058 0.000 2.193 206 R HA -0.168 4.172 4.340 0.000 0.000 0.229 206 R C 2.220 178.544 176.300 0.041 0.000 1.110 206 R CA 1.678 57.772 56.100 -0.010 0.000 0.988 206 R CB -0.052 30.249 30.300 0.002 0.000 0.871 206 R HN 0.648 nan 8.270 nan 0.000 0.458 207 Q N -0.565 119.280 119.800 0.074 0.000 2.123 207 Q HA -0.119 4.221 4.340 0.000 0.000 0.196 207 Q C 1.826 177.934 176.000 0.180 0.000 0.958 207 Q CA 1.424 57.292 55.803 0.107 0.000 0.841 207 Q CB -0.827 27.971 28.738 0.100 0.000 0.915 207 Q HN 0.531 nan 8.270 nan 0.000 0.455 208 H N 1.008 120.129 119.070 0.084 0.000 2.290 208 H HA -0.021 4.535 4.556 0.000 0.000 0.298 208 H C 1.976 177.443 175.328 0.231 0.000 1.087 208 H CA 1.948 58.092 56.048 0.159 0.000 1.291 208 H CB -0.484 29.365 29.762 0.144 0.000 1.369 208 H HN 0.434 nan 8.280 nan 0.000 0.492 209 L N -0.210 121.090 121.223 0.128 0.000 1.989 209 L HA -0.203 4.137 4.340 0.000 0.000 0.211 209 L C 3.028 180.002 176.870 0.175 0.000 1.071 209 L CA 1.296 56.177 54.840 0.069 0.000 0.749 209 L CB -0.705 41.343 42.059 -0.019 0.000 0.890 209 L HN 0.235 nan 8.230 nan 0.000 0.431 210 L N -0.363 120.940 121.223 0.134 0.000 2.051 210 L HA -0.305 4.035 4.340 0.000 0.000 0.214 210 L C 2.973 179.911 176.870 0.113 0.000 1.076 210 L CA 1.524 56.431 54.840 0.112 0.000 0.758 210 L CB -0.273 41.836 42.059 0.084 0.000 0.890 210 L HN 0.253 nan 8.230 nan 0.000 0.433 211 R N -1.425 119.146 120.500 0.117 0.000 2.105 211 R HA -0.211 4.129 4.340 0.000 0.000 0.239 211 R C 1.726 177.991 176.300 -0.058 0.000 1.135 211 R CA 1.961 58.056 56.100 -0.007 0.000 0.967 211 R CB -0.366 29.896 30.300 -0.062 0.000 0.861 211 R HN 0.425 nan 8.270 nan 0.000 0.442 212 W N -0.530 120.810 121.300 0.067 0.000 3.180 212 W HA 0.185 4.845 4.660 0.000 0.000 0.254 212 W C 1.220 177.763 176.519 0.039 0.000 1.318 212 W CA 0.614 57.985 57.345 0.043 0.000 1.608 212 W CB 0.489 29.952 29.460 0.005 0.000 1.124 212 W HN 0.358 nan 8.180 nan 0.000 0.694 213 G N -0.177 108.757 108.800 0.224 0.000 2.213 213 G HA2 -0.281 3.679 3.960 0.000 0.000 0.236 213 G HA3 -0.281 3.679 3.960 0.000 0.000 0.236 213 G C 0.174 175.173 174.900 0.165 0.000 0.991 213 G CA -0.202 45.000 45.100 0.171 0.000 0.629 213 G HN 0.096 nan 8.290 nan 0.000 0.517 214 L N 1.750 123.077 121.223 0.173 0.000 2.371 214 L HA 0.607 4.947 4.340 0.000 0.000 0.272 214 L C 0.312 177.255 176.870 0.121 0.000 1.124 214 L CA -0.171 54.761 54.840 0.152 0.000 0.816 214 L CB 1.266 43.401 42.059 0.127 0.000 1.129 214 L HN 0.116 nan 8.230 nan 0.000 0.448 215 T N 0.402 115.026 114.554 0.117 0.000 2.863 215 T HA 0.450 4.800 4.350 0.000 0.000 0.285 215 T C -0.264 174.487 174.700 0.085 0.000 1.009 215 T CA -0.530 61.625 62.100 0.092 0.000 0.989 215 T CB 1.888 70.808 68.868 0.087 0.000 1.004 215 T HN 0.500 nan 8.240 nan 0.000 0.455 216 T N 4.482 119.076 114.554 0.067 0.000 2.864 216 T HA 0.478 4.828 4.350 0.000 0.000 0.299 216 T C -2.307 172.424 174.700 0.052 0.000 1.011 216 T CA -1.033 61.104 62.100 0.062 0.000 0.975 216 T CB 1.235 70.134 68.868 0.051 0.000 0.962 216 T HN 0.316 nan 8.240 nan 0.000 0.448 217 P HA 0.185 nan 4.420 nan 0.000 0.274 217 P C 0.613 177.933 177.300 0.034 0.000 1.264 217 P CA -0.399 62.725 63.100 0.040 0.000 0.795 217 P CB 0.629 32.351 31.700 0.037 0.000 1.064 218 D N -0.487 119.929 120.400 0.027 0.000 2.097 218 D HA -0.105 4.535 4.640 0.000 0.000 0.195 218 D C 1.098 177.409 176.300 0.017 0.000 0.989 218 D CA 1.642 55.655 54.000 0.022 0.000 0.827 218 D CB -0.873 39.939 40.800 0.019 0.000 0.966 218 D HN 0.371 nan 8.370 nan 0.000 0.456 219 K N 2.242 122.648 120.400 0.011 0.000 2.408 219 K HA 0.041 4.361 4.320 0.000 0.000 0.231 219 K C 0.460 177.052 176.600 -0.013 0.000 1.261 219 K CA -0.108 56.175 56.287 -0.007 0.000 1.193 219 K CB -1.261 31.230 32.500 -0.014 0.000 1.431 219 K HN 0.396 nan 8.250 nan 0.000 0.243 220 K N -1.086 119.319 120.400 0.008 0.000 2.132 220 K HA 0.322 4.643 4.320 0.000 0.000 0.241 220 K C 0.248 176.871 176.600 0.037 0.000 1.000 220 K CA -0.536 55.776 56.287 0.041 0.000 0.911 220 K CB 0.752 33.293 32.500 0.068 0.000 1.093 220 K HN 0.360 nan 8.250 nan 0.000 0.460 221 H N 0.436 119.587 119.070 0.136 0.000 2.543 221 H HA -0.061 4.495 4.556 0.000 0.000 0.286 221 H C 0.166 175.568 175.328 0.123 0.000 1.037 221 H CA 1.814 57.959 56.048 0.162 0.000 1.250 221 H CB -0.019 29.948 29.762 0.341 0.000 1.373 221 H HN 0.664 nan 8.280 nan 0.000 0.580 222 Q N -1.314 118.604 119.800 0.197 0.000 2.426 222 Q HA -0.356 3.984 4.340 0.000 0.000 0.254 222 Q C 0.481 176.580 176.000 0.165 0.000 1.017 222 Q CA 0.931 56.814 55.803 0.134 0.000 1.083 222 Q CB -1.744 27.039 28.738 0.076 0.000 1.552 222 Q HN 0.771 nan 8.270 nan 0.000 0.532 223 K N -1.309 119.260 120.400 0.280 0.000 3.299 223 K HA -0.163 4.157 4.320 0.000 0.000 0.284 223 K C -0.410 176.288 176.600 0.164 0.000 1.235 223 K CA 1.533 58.017 56.287 0.329 0.000 0.833 223 K CB -1.918 30.727 32.500 0.241 0.000 1.330 223 K HN 0.375 nan 8.250 nan 0.000 0.510 224 E N 0.765 120.948 120.200 -0.028 0.000 2.290 224 E HA 0.202 4.552 4.350 0.000 0.000 0.277 224 E C -1.274 174.943 176.600 -0.638 0.000 1.035 224 E CA -1.734 54.541 56.400 -0.208 0.000 0.873 224 E CB 1.431 31.067 29.700 -0.107 0.000 1.029 224 E HN 0.347 nan 8.360 nan 0.000 0.419 225 P HA -0.146 nan 4.420 nan 0.000 0.217 225 P C -1.971 175.167 177.300 -0.269 0.000 1.158 225 P CA 1.438 64.421 63.100 -0.195 0.000 0.887 225 P CB -1.051 30.645 31.700 -0.007 0.000 0.792 226 P HA 0.224 nan 4.420 nan 0.000 0.292 226 P C -0.710 176.490 177.300 -0.167 0.000 1.326 226 P CA -0.024 63.105 63.100 0.048 0.000 0.787 226 P CB -0.101 31.706 31.700 0.179 0.000 0.903 227 F N 2.919 122.923 119.950 0.090 0.000 2.427 227 F HA 0.357 4.884 4.527 0.000 0.000 0.346 227 F C 0.437 176.283 175.800 0.077 0.000 1.120 227 F CA -0.816 57.111 58.000 -0.123 0.000 1.033 227 F CB 1.146 40.035 39.000 -0.184 0.000 1.126 227 F HN 0.039 nan 8.300 nan 0.000 0.462 228 L N 3.968 125.394 121.223 0.338 0.000 2.328 228 L HA 0.171 4.511 4.340 0.000 0.000 0.280 228 L C -1.165 176.017 176.870 0.520 0.000 1.111 228 L CA 0.019 55.124 54.840 0.441 0.000 0.909 228 L CB -0.026 42.303 42.059 0.449 0.000 1.277 228 L HN 0.574 nan 8.230 nan 0.000 0.433 229 W N 6.302 127.761 121.300 0.266 0.000 2.424 229 W HA 0.517 5.177 4.660 0.000 0.000 0.318 229 W C -0.118 176.561 176.519 0.268 0.000 1.016 229 W CA -1.442 56.041 57.345 0.230 0.000 1.268 229 W CB 0.893 30.433 29.460 0.132 0.000 1.297 229 W HN 0.378 nan 8.180 nan 0.000 0.428 230 M N 6.163 125.727 119.600 -0.060 0.000 2.353 230 M HA -0.206 4.274 4.480 0.000 0.000 0.202 230 M C 1.216 177.597 176.300 0.135 0.000 0.434 230 M CA 1.485 56.671 55.300 -0.190 0.000 0.477 230 M CB -1.714 30.414 32.600 -0.787 0.000 1.592 230 M HN 1.134 nan 8.290 nan 0.000 0.895 231 G N -0.875 108.106 108.800 0.301 0.000 2.179 231 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 231 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 231 G C -0.440 174.472 174.900 0.020 0.000 1.010 231 G CA 0.870 46.105 45.100 0.226 0.000 0.736 231 G HN 0.670 nan 8.290 nan 0.000 0.513 232 Y N -0.750 119.650 120.300 0.167 0.000 2.598 232 Y HA 0.633 5.184 4.550 0.000 0.000 0.340 232 Y C 0.458 176.488 175.900 0.216 0.000 1.038 232 Y CA -1.102 57.114 58.100 0.193 0.000 1.100 232 Y CB 1.581 40.126 38.460 0.142 0.000 1.281 232 Y HN 0.100 nan 8.280 nan 0.000 0.488 233 E N 2.112 122.532 120.200 0.367 0.000 2.186 233 E HA 0.359 4.709 4.350 0.000 0.000 0.255 233 E C -1.495 175.053 176.600 -0.088 0.000 0.881 233 E CA -0.314 56.169 56.400 0.138 0.000 0.752 233 E CB 1.004 30.771 29.700 0.112 0.000 1.176 233 E HN 0.392 nan 8.360 nan 0.000 0.421 234 L N 4.490 125.792 121.223 0.132 0.000 2.312 234 L HA 0.287 4.627 4.340 0.000 0.000 0.287 234 L C -0.091 176.945 176.870 0.277 0.000 1.091 234 L CA -0.252 54.753 54.840 0.274 0.000 0.846 234 L CB -0.330 41.982 42.059 0.421 0.000 1.219 234 L HN 0.483 nan 8.230 nan 0.000 0.439 235 H N 3.594 122.926 119.070 0.437 0.000 2.482 235 H HA 0.187 4.743 4.556 0.000 0.000 0.344 235 H C -1.352 174.222 175.328 0.410 0.000 1.151 235 H CA -1.858 54.386 56.048 0.327 0.000 1.300 235 H CB 0.802 30.682 29.762 0.197 0.000 1.494 235 H HN 0.351 nan 8.280 nan 0.000 0.542 236 P HA -0.266 nan 4.420 nan 0.000 0.218 236 P C 0.489 178.021 177.300 0.388 0.000 1.147 236 P CA 1.914 65.224 63.100 0.351 0.000 0.827 236 P CB 0.486 32.326 31.700 0.233 0.000 0.778 237 D N -1.201 119.418 120.400 0.364 0.000 2.514 237 D HA 0.028 4.668 4.640 0.000 0.000 0.249 237 D C 0.794 177.223 176.300 0.215 0.000 1.036 237 D CA 0.223 54.405 54.000 0.304 0.000 0.911 237 D CB 0.472 41.377 40.800 0.176 0.000 1.145 237 D HN 0.187 nan 8.370 nan 0.000 0.495 238 K N -0.634 119.835 120.400 0.115 0.000 2.409 238 K HA 0.430 4.751 4.320 0.000 0.000 0.252 238 K C -1.088 175.452 176.600 -0.101 0.000 1.036 238 K CA -1.103 55.094 56.287 -0.151 0.000 0.871 238 K CB 1.553 34.011 32.500 -0.071 0.000 1.374 238 K HN 0.125 nan 8.250 nan 0.000 0.459 239 W N 0.145 121.311 121.300 -0.224 0.000 2.936 239 W HA 0.528 5.188 4.660 0.000 0.000 0.338 239 W C -1.392 175.173 176.519 0.077 0.000 1.121 239 W CA -0.909 56.363 57.345 -0.121 0.000 1.209 239 W CB 1.136 30.489 29.460 -0.179 0.000 1.420 239 W HN 0.821 nan 8.180 nan 0.000 0.516 240 T N -1.030 113.659 114.554 0.226 0.000 2.901 240 T HA 0.633 4.983 4.350 0.000 0.000 0.293 240 T C -0.823 174.145 174.700 0.446 0.000 1.084 240 T CA -0.591 61.626 62.100 0.194 0.000 1.008 240 T CB 1.819 70.800 68.868 0.189 0.000 1.170 240 T HN 0.402 nan 8.240 nan 0.000 0.509 241 V N 1.176 121.305 119.914 0.359 0.000 2.904 241 V HA 0.700 4.820 4.120 0.000 0.000 0.305 241 V C 1.027 177.221 176.094 0.167 0.000 1.067 241 V CA -0.479 61.962 62.300 0.235 0.000 1.044 241 V CB 0.873 32.758 31.823 0.103 0.000 1.050 241 V HN 1.265 nan 8.190 nan 0.000 0.475 242 Q N 4.094 123.956 119.800 0.105 0.000 2.267 242 Q HA 0.410 4.750 4.340 0.000 0.000 0.255 242 Q C -2.109 173.944 176.000 0.088 0.000 0.923 242 Q CA -1.929 53.944 55.803 0.116 0.000 0.925 242 Q CB -0.106 28.705 28.738 0.122 0.000 1.195 242 Q HN 0.710 nan 8.270 nan 0.000 0.417 243 P HA 0.048 nan 4.420 nan 0.000 0.260 243 P C -0.759 176.558 177.300 0.028 0.000 1.185 243 P CA 0.460 63.599 63.100 0.065 0.000 0.763 243 P CB 0.162 31.891 31.700 0.048 0.000 0.776 244 I N 4.073 124.657 120.570 0.024 0.000 2.322 244 I HA 0.164 4.334 4.170 0.000 0.000 0.292 244 I C 0.476 176.557 176.117 -0.059 0.000 1.060 244 I CA -0.683 60.600 61.300 -0.030 0.000 1.309 244 I CB 0.993 38.980 38.000 -0.021 0.000 1.415 244 I HN 0.050 nan 8.210 nan 0.000 0.492 245 V N 7.740 127.614 119.914 -0.066 0.000 2.513 245 V HA 0.469 4.589 4.120 0.000 0.000 0.299 245 V C 0.151 176.208 176.094 -0.062 0.000 1.035 245 V CA -0.582 61.684 62.300 -0.058 0.000 0.889 245 V CB 2.007 33.802 31.823 -0.047 0.000 0.988 245 V HN 0.500 nan 8.190 nan 0.000 0.440 246 L N 5.848 127.048 121.223 -0.037 0.000 2.334 246 L HA 0.596 4.936 4.340 0.000 0.000 0.272 246 L C -2.095 174.792 176.870 0.028 0.000 1.020 246 L CA -1.860 52.976 54.840 -0.006 0.000 0.812 246 L CB 1.877 43.945 42.059 0.014 0.000 1.264 246 L HN 0.450 nan 8.230 nan 0.000 0.439 247 P HA 0.102 nan 4.420 nan 0.000 0.271 247 P C -1.216 176.119 177.300 0.059 0.000 1.216 247 P CA -0.145 62.978 63.100 0.037 0.000 0.771 247 P CB 0.720 32.450 31.700 0.049 0.000 0.864 248 E N 3.360 123.514 120.200 -0.076 0.000 2.129 248 E HA 0.334 4.685 4.350 0.000 0.000 0.268 248 E C -0.034 176.398 176.600 -0.280 0.000 0.900 248 E CA -0.680 55.670 56.400 -0.083 0.000 0.755 248 E CB 1.591 31.264 29.700 -0.046 0.000 1.117 248 E HN 0.484 nan 8.360 nan 0.000 0.410 249 K N 1.187 121.318 120.400 -0.447 0.000 2.607 249 K HA 0.322 4.642 4.320 0.000 0.000 0.287 249 K C -0.527 175.760 176.600 -0.522 0.000 0.996 249 K CA -0.747 55.171 56.287 -0.616 0.000 0.876 249 K CB 1.480 33.450 32.500 -0.884 0.000 1.496 249 K HN 0.158 nan 8.250 nan 0.000 0.415 250 D N 0.032 120.216 120.400 -0.360 0.000 2.394 250 D HA 0.107 4.747 4.640 0.000 0.000 0.226 250 D C -0.398 175.831 176.300 -0.119 0.000 0.990 250 D CA 0.602 54.517 54.000 -0.140 0.000 0.902 250 D CB 0.669 41.425 40.800 -0.073 0.000 1.038 250 D HN 0.433 nan 8.370 nan 0.000 0.499 251 S N 0.337 115.899 115.700 -0.230 0.000 2.420 251 S HA 0.380 4.850 4.470 0.000 0.000 0.313 251 S C -1.204 173.286 174.600 -0.184 0.000 1.079 251 S CA -0.617 57.515 58.200 -0.113 0.000 1.104 251 S CB 0.344 63.489 63.200 -0.092 0.000 0.969 251 S HN 0.149 nan 8.310 nan 0.000 0.471 252 W N 1.956 123.239 121.300 -0.028 0.000 2.606 252 W HA 0.507 5.167 4.660 0.000 0.000 0.332 252 W C 0.724 177.227 176.519 -0.028 0.000 1.052 252 W CA -0.696 56.633 57.345 -0.027 0.000 1.223 252 W CB 1.150 30.596 29.460 -0.023 0.000 1.383 252 W HN 0.542 nan 8.180 nan 0.000 0.524 253 T N -2.355 112.330 114.554 0.219 0.000 2.937 253 T HA 0.369 4.719 4.350 0.000 0.000 0.283 253 T C 0.707 175.475 174.700 0.113 0.000 1.012 253 T CA -0.792 61.374 62.100 0.110 0.000 0.997 253 T CB 1.075 69.967 68.868 0.041 0.000 1.136 253 T HN 0.207 nan 8.240 nan 0.000 0.551 254 V N 0.923 120.879 119.914 0.070 0.000 2.427 254 V HA -0.146 3.975 4.120 0.000 0.000 0.248 254 V C 2.638 178.779 176.094 0.079 0.000 1.051 254 V CA 2.051 64.393 62.300 0.069 0.000 1.048 254 V CB -1.437 30.427 31.823 0.069 0.000 0.666 254 V HN 0.953 nan 8.190 nan 0.000 0.456 255 N N 0.516 119.263 118.700 0.078 0.000 2.039 255 N HA -0.217 4.523 4.740 0.000 0.000 0.193 255 N C 1.529 177.093 175.510 0.090 0.000 1.044 255 N CA 1.720 54.820 53.050 0.082 0.000 0.847 255 N CB -0.098 38.429 38.487 0.066 0.000 1.030 255 N HN 0.522 nan 8.380 nan 0.000 0.422 256 D N 0.268 120.734 120.400 0.110 0.000 2.263 256 D HA -0.108 4.532 4.640 0.000 0.000 0.208 256 D C 1.711 178.128 176.300 0.195 0.000 0.971 256 D CA 0.513 54.607 54.000 0.157 0.000 0.867 256 D CB 0.103 41.015 40.800 0.187 0.000 0.929 256 D HN 0.365 nan 8.370 nan 0.000 0.492 257 I N -0.139 120.518 120.570 0.145 0.000 2.703 257 I HA -0.167 4.003 4.170 0.000 0.000 0.259 257 I C 2.131 178.260 176.117 0.020 0.000 1.151 257 I CA 0.587 61.910 61.300 0.038 0.000 1.470 257 I CB 0.047 38.020 38.000 -0.045 0.000 1.112 257 I HN -0.032 nan 8.210 nan 0.000 0.437 258 Q N 1.266 121.094 119.800 0.047 0.000 2.061 258 Q HA -0.277 4.064 4.340 0.000 0.000 0.204 258 Q C 2.074 178.104 176.000 0.049 0.000 0.984 258 Q CA 1.913 57.745 55.803 0.048 0.000 0.846 258 Q CB -0.016 28.762 28.738 0.067 0.000 0.902 258 Q HN 0.479 nan 8.270 nan 0.000 0.421 259 K N 0.202 120.637 120.400 0.058 0.000 2.020 259 K HA -0.204 4.117 4.320 0.000 0.000 0.212 259 K C 2.213 178.832 176.600 0.032 0.000 1.050 259 K CA 1.481 57.796 56.287 0.048 0.000 0.929 259 K CB -0.369 32.161 32.500 0.051 0.000 0.714 259 K HN 0.197 nan 8.250 nan 0.000 0.443 260 L N 1.141 122.389 121.223 0.042 0.000 2.131 260 L HA -0.159 4.181 4.340 0.000 0.000 0.210 260 L C 2.030 178.896 176.870 -0.008 0.000 1.092 260 L CA 1.323 56.172 54.840 0.015 0.000 0.759 260 L CB -0.152 41.905 42.059 -0.003 0.000 0.903 260 L HN -0.067 nan 8.230 nan 0.000 0.435 261 V N -0.188 119.726 119.914 -0.001 0.000 2.307 261 V HA -0.180 3.940 4.120 0.000 0.000 0.245 261 V C 2.574 178.695 176.094 0.045 0.000 1.045 261 V CA 1.768 64.072 62.300 0.007 0.000 1.024 261 V CB -1.414 30.413 31.823 0.008 0.000 0.651 261 V HN 0.620 nan 8.190 nan 0.000 0.449 262 G N -0.348 108.491 108.800 0.064 0.000 2.514 262 G HA2 -0.377 3.583 3.960 0.000 0.000 0.217 262 G HA3 -0.377 3.583 3.960 0.000 0.000 0.217 262 G C 1.607 176.605 174.900 0.163 0.000 1.198 262 G CA 1.289 46.463 45.100 0.124 0.000 0.780 262 G HN 0.479 nan 8.290 nan 0.000 0.565 263 K N -0.138 120.280 120.400 0.031 0.000 2.218 263 K HA 0.054 4.374 4.320 0.000 0.000 0.205 263 K C 2.442 179.050 176.600 0.014 0.000 1.046 263 K CA 0.832 57.056 56.287 -0.106 0.000 0.933 263 K CB -0.255 32.126 32.500 -0.198 0.000 0.728 263 K HN 0.358 nan 8.250 nan 0.000 0.454 264 L N 0.478 121.727 121.223 0.043 0.000 2.240 264 L HA -0.109 4.231 4.340 0.000 0.000 0.211 264 L C 1.867 178.800 176.870 0.106 0.000 1.106 264 L CA 0.509 55.379 54.840 0.050 0.000 0.793 264 L CB -0.305 41.761 42.059 0.011 0.000 0.927 264 L HN 0.267 nan 8.230 nan 0.000 0.446 265 N N -0.649 118.136 118.700 0.142 0.000 2.188 265 N HA -0.183 4.557 4.740 0.000 0.000 0.184 265 N C 1.535 177.171 175.510 0.209 0.000 1.018 265 N CA 1.130 54.266 53.050 0.144 0.000 0.858 265 N CB -0.185 38.378 38.487 0.127 0.000 0.989 265 N HN 0.280 nan 8.380 nan 0.000 0.426 266 W N 1.922 123.236 121.300 0.025 0.000 2.304 266 W HA -0.148 4.512 4.660 0.000 0.000 0.328 266 W C 2.675 179.202 176.519 0.013 0.000 1.242 266 W CA 2.190 59.550 57.345 0.026 0.000 1.243 266 W CB -1.036 28.443 29.460 0.032 0.000 1.170 266 W HN 0.058 nan 8.180 nan 0.000 0.460 267 A N 0.099 123.113 122.820 0.323 0.000 1.948 267 A HA -0.299 4.021 4.320 0.000 0.000 0.220 267 A C 2.080 179.795 177.584 0.219 0.000 1.177 267 A CA 3.185 55.372 52.037 0.250 0.000 0.636 267 A CB -1.511 17.588 19.000 0.166 0.000 0.815 267 A HN 0.362 nan 8.150 nan 0.000 0.449 268 S N -0.268 115.521 115.700 0.149 0.000 2.370 268 S HA -0.221 4.249 4.470 0.000 0.000 0.226 268 S C 1.516 176.163 174.600 0.078 0.000 1.033 268 S CA 1.288 59.554 58.200 0.110 0.000 1.011 268 S CB -0.599 62.642 63.200 0.069 0.000 0.852 268 S HN 0.649 nan 8.310 nan 0.000 0.457 269 Q N 0.447 120.276 119.800 0.048 0.000 2.408 269 Q HA 0.274 4.614 4.340 0.000 0.000 0.214 269 Q C 0.982 176.959 176.000 -0.038 0.000 0.957 269 Q CA 0.472 56.262 55.803 -0.021 0.000 0.965 269 Q CB -0.289 28.404 28.738 -0.075 0.000 0.991 269 Q HN 0.718 nan 8.270 nan 0.000 0.505 270 I N -2.818 117.753 120.570 0.001 0.000 4.676 270 I HA 0.032 4.202 4.170 0.000 0.000 0.306 270 I C -0.322 175.685 176.117 -0.183 0.000 1.178 270 I CA 0.002 61.245 61.300 -0.095 0.000 1.335 270 I CB 0.753 38.689 38.000 -0.106 0.000 1.541 270 I HN -0.046 nan 8.210 nan 0.000 0.469 271 Y N 3.898 124.205 120.300 0.012 0.000 2.352 271 Y HA 0.443 4.993 4.550 0.000 0.000 0.339 271 Y C -2.328 173.582 175.900 0.017 0.000 0.992 271 Y CA -2.396 55.714 58.100 0.017 0.000 1.100 271 Y CB 1.274 39.744 38.460 0.017 0.000 1.192 271 Y HN -0.150 nan 8.280 nan 0.000 0.458 272 P HA 0.199 nan 4.420 nan 0.000 0.277 272 P C 0.417 177.782 177.300 0.108 0.000 1.240 272 P CA 0.226 63.401 63.100 0.125 0.000 0.798 272 P CB 1.500 33.270 31.700 0.118 0.000 0.979 273 G N 1.665 110.508 108.800 0.072 0.000 2.143 273 G HA2 -0.215 3.745 3.960 0.000 0.000 0.248 273 G HA3 -0.215 3.745 3.960 0.000 0.000 0.248 273 G C 0.039 174.956 174.900 0.028 0.000 0.991 273 G CA -0.252 44.873 45.100 0.042 0.000 0.689 273 G HN 0.516 nan 8.290 nan 0.000 0.522 274 I N 0.991 121.584 120.570 0.038 0.000 2.304 274 I HA 0.315 4.485 4.170 0.000 0.000 0.291 274 I C 0.566 176.690 176.117 0.011 0.000 1.018 274 I CA -0.296 61.015 61.300 0.019 0.000 1.260 274 I CB 1.033 39.051 38.000 0.030 0.000 1.390 274 I HN -0.005 nan 8.210 nan 0.000 0.475 275 K N 4.744 125.142 120.400 -0.005 0.000 2.156 275 K HA 0.528 4.848 4.320 0.000 0.000 0.250 275 K C 0.126 176.715 176.600 -0.019 0.000 0.955 275 K CA -0.699 55.583 56.287 -0.009 0.000 0.855 275 K CB 2.711 35.203 32.500 -0.014 0.000 1.101 275 K HN 0.317 nan 8.250 nan 0.000 0.434 276 V N 1.004 120.908 119.914 -0.017 0.000 3.548 276 V HA 0.023 4.143 4.120 0.000 0.000 0.279 276 V C 1.904 177.980 176.094 -0.030 0.000 1.446 276 V CA 0.004 62.289 62.300 -0.025 0.000 1.023 276 V CB -0.021 31.795 31.823 -0.012 0.000 0.820 276 V HN 0.772 nan 8.190 nan 0.000 0.438 277 R N 1.500 121.987 120.500 -0.023 0.000 2.234 277 R HA -0.392 3.949 4.340 0.000 0.000 0.241 277 R C 2.380 178.663 176.300 -0.029 0.000 1.115 277 R CA 3.700 59.788 56.100 -0.021 0.000 0.913 277 R CB -0.521 29.769 30.300 -0.017 0.000 0.911 277 R HN 0.565 nan 8.270 nan 0.000 0.430 278 Q N 0.267 120.043 119.800 -0.039 0.000 2.079 278 Q HA -0.062 4.278 4.340 0.000 0.000 0.200 278 Q C 2.341 178.302 176.000 -0.065 0.000 0.974 278 Q CA 1.761 57.535 55.803 -0.048 0.000 0.840 278 Q CB -0.710 27.997 28.738 -0.052 0.000 0.898 278 Q HN 0.563 nan 8.270 nan 0.000 0.430 279 L N 1.378 122.551 121.223 -0.085 0.000 2.017 279 L HA -0.164 4.176 4.340 0.000 0.000 0.208 279 L C 2.978 179.799 176.870 -0.081 0.000 1.073 279 L CA 1.781 56.552 54.840 -0.115 0.000 0.745 279 L CB -0.408 41.562 42.059 -0.147 0.000 0.894 279 L HN 0.604 nan 8.230 nan 0.000 0.432 280 S N -0.709 114.959 115.700 -0.054 0.000 2.419 280 S HA -0.189 4.282 4.470 0.000 0.000 0.233 280 S C 1.922 176.510 174.600 -0.021 0.000 1.016 280 S CA 0.835 59.017 58.200 -0.030 0.000 0.974 280 S CB -0.345 62.845 63.200 -0.016 0.000 0.786 280 S HN 0.342 nan 8.310 nan 0.000 0.492 281 K N 1.054 121.439 120.400 -0.026 0.000 2.147 281 K HA 0.092 4.412 4.320 0.000 0.000 0.205 281 K C 1.847 178.437 176.600 -0.017 0.000 1.049 281 K CA 1.266 57.543 56.287 -0.017 0.000 0.936 281 K CB -0.456 32.033 32.500 -0.019 0.000 0.722 281 K HN 0.450 nan 8.250 nan 0.000 0.446 282 L N 0.443 121.648 121.223 -0.030 0.000 2.291 282 L HA -0.115 4.225 4.340 0.000 0.000 0.214 282 L C 2.030 178.894 176.870 -0.011 0.000 1.120 282 L CA 0.643 55.466 54.840 -0.027 0.000 0.799 282 L CB -0.340 41.687 42.059 -0.053 0.000 0.925 282 L HN 0.138 nan 8.230 nan 0.000 0.446 283 L N -0.700 120.519 121.223 -0.007 0.000 2.179 283 L HA -0.057 4.283 4.340 0.000 0.000 0.208 283 L C 2.746 179.630 176.870 0.024 0.000 1.096 283 L CA 0.385 55.232 54.840 0.012 0.000 0.779 283 L CB -0.401 41.666 42.059 0.013 0.000 0.922 283 L HN 0.188 nan 8.230 nan 0.000 0.443 284 R N 0.589 121.100 120.500 0.019 0.000 2.178 284 R HA -0.132 4.208 4.340 0.000 0.000 0.257 284 R C 1.063 177.383 176.300 0.033 0.000 1.163 284 R CA 1.072 57.187 56.100 0.026 0.000 0.981 284 R CB -1.498 28.814 30.300 0.019 0.000 0.878 284 R HN 0.335 nan 8.270 nan 0.000 0.454 285 G N 1.109 109.928 108.800 0.031 0.000 2.380 285 G HA2 0.153 4.113 3.960 0.000 0.000 0.262 285 G HA3 0.153 4.113 3.960 0.000 0.000 0.262 285 G C 0.097 175.028 174.900 0.051 0.000 1.243 285 G CA -0.244 44.879 45.100 0.038 0.000 0.865 285 G HN 0.244 nan 8.290 nan 0.000 0.513 286 T N -1.326 113.265 114.554 0.062 0.000 4.578 286 T HA 0.486 4.836 4.350 0.000 0.000 0.236 286 T C 0.682 175.437 174.700 0.092 0.000 1.038 286 T CA 0.084 62.233 62.100 0.082 0.000 1.067 286 T CB -0.436 68.486 68.868 0.090 0.000 1.390 286 T HN 0.759 nan 8.240 nan 0.000 1.076 287 K N 1.099 121.547 120.400 0.081 0.000 2.143 287 K HA 0.832 5.152 4.320 0.000 0.000 0.272 287 K C 0.554 177.221 176.600 0.113 0.000 1.001 287 K CA -0.425 55.907 56.287 0.076 0.000 0.915 287 K CB 0.573 33.101 32.500 0.047 0.000 1.047 287 K HN 0.909 nan 8.250 nan 0.000 0.458 288 A N 1.649 124.547 122.820 0.130 0.000 2.531 288 A HA 0.303 4.624 4.320 0.000 0.000 0.236 288 A C 1.562 179.256 177.584 0.182 0.000 1.062 288 A CA -0.224 51.953 52.037 0.233 0.000 0.760 288 A CB -0.280 18.876 19.000 0.260 0.000 0.995 288 A HN 0.938 nan 8.150 nan 0.000 0.501 289 L N 1.705 123.099 121.223 0.286 0.000 2.171 289 L HA -0.284 4.056 4.340 0.000 0.000 0.216 289 L C 2.618 179.482 176.870 -0.010 0.000 1.084 289 L CA 2.234 57.173 54.840 0.164 0.000 0.771 289 L CB -0.711 41.524 42.059 0.293 0.000 0.890 289 L HN 1.017 nan 8.230 nan 0.000 0.437 290 T N -4.266 110.189 114.554 -0.164 0.000 3.065 290 T HA 0.128 4.478 4.350 0.000 0.000 0.252 290 T C 0.850 175.489 174.700 -0.101 0.000 1.099 290 T CA 0.516 62.497 62.100 -0.197 0.000 1.063 290 T CB -0.410 68.233 68.868 -0.376 0.000 0.948 290 T HN 0.358 nan 8.240 nan 0.000 0.506 291 E N 1.668 121.831 120.200 -0.062 0.000 2.366 291 E HA 0.455 4.805 4.350 0.000 0.000 0.266 291 E C 0.026 176.622 176.600 -0.006 0.000 1.015 291 E CA -0.453 55.924 56.400 -0.038 0.000 0.906 291 E CB -0.028 29.655 29.700 -0.028 0.000 0.979 291 E HN 0.431 nan 8.360 nan 0.000 0.443 292 V N 4.015 123.927 119.914 -0.003 0.000 2.479 292 V HA 0.203 4.323 4.120 0.000 0.000 0.281 292 V C 0.457 176.573 176.094 0.037 0.000 1.031 292 V CA 0.182 62.500 62.300 0.029 0.000 1.038 292 V CB 0.064 31.901 31.823 0.023 0.000 0.981 292 V HN 0.718 nan 8.190 nan 0.000 0.478 293 I N 7.767 128.373 120.570 0.060 0.000 2.404 293 I HA 0.407 4.577 4.170 0.000 0.000 0.293 293 I C -2.081 174.067 176.117 0.052 0.000 0.992 293 I CA -1.922 59.403 61.300 0.041 0.000 1.149 293 I CB 2.312 40.326 38.000 0.024 0.000 1.315 293 I HN 0.461 nan 8.210 nan 0.000 0.446 294 P HA 0.292 nan 4.420 nan 0.000 0.286 294 P C -0.669 176.628 177.300 -0.005 0.000 1.269 294 P CA -0.365 62.756 63.100 0.035 0.000 0.787 294 P CB 1.054 32.770 31.700 0.027 0.000 0.920 295 L N 2.666 123.876 121.223 -0.022 0.000 2.461 295 L HA 0.185 4.525 4.340 0.000 0.000 0.272 295 L C 1.647 178.487 176.870 -0.049 0.000 1.197 295 L CA -0.126 54.663 54.840 -0.085 0.000 0.836 295 L CB 0.091 42.063 42.059 -0.145 0.000 1.105 295 L HN 0.481 nan 8.230 nan 0.000 0.477 296 T N -1.592 112.926 114.554 -0.061 0.000 2.810 296 T HA 0.286 4.636 4.350 0.000 0.000 0.277 296 T C 1.123 175.801 174.700 -0.038 0.000 0.973 296 T CA -0.018 62.058 62.100 -0.040 0.000 0.949 296 T CB 1.111 69.956 68.868 -0.039 0.000 1.075 296 T HN 0.686 nan 8.240 nan 0.000 0.537 297 E N 0.002 120.187 120.200 -0.026 0.000 2.152 297 E HA -0.062 4.289 4.350 0.000 0.000 0.192 297 E C 1.857 178.440 176.600 -0.029 0.000 0.983 297 E CA 1.469 57.856 56.400 -0.022 0.000 0.818 297 E CB -1.017 28.675 29.700 -0.015 0.000 0.758 297 E HN 0.870 nan 8.360 nan 0.000 0.467 298 E N 0.385 120.565 120.200 -0.033 0.000 2.047 298 E HA 0.078 4.428 4.350 0.000 0.000 0.191 298 E C 2.371 178.939 176.600 -0.053 0.000 0.987 298 E CA 1.353 57.731 56.400 -0.037 0.000 0.799 298 E CB -0.353 29.327 29.700 -0.033 0.000 0.752 298 E HN 0.522 nan 8.360 nan 0.000 0.449 299 A N 0.807 123.585 122.820 -0.071 0.000 1.902 299 A HA -0.227 4.093 4.320 0.000 0.000 0.217 299 A C 2.159 179.675 177.584 -0.114 0.000 1.181 299 A CA 1.776 53.749 52.037 -0.107 0.000 0.623 299 A CB -0.543 18.372 19.000 -0.142 0.000 0.818 299 A HN 0.179 nan 8.150 nan 0.000 0.443 300 E N -0.534 119.613 120.200 -0.088 0.000 2.085 300 E HA -0.174 4.176 4.350 0.000 0.000 0.194 300 E C 1.811 178.385 176.600 -0.044 0.000 0.994 300 E CA 1.286 57.649 56.400 -0.061 0.000 0.801 300 E CB -0.281 29.403 29.700 -0.027 0.000 0.743 300 E HN 0.482 nan 8.360 nan 0.000 0.453 301 L N 0.740 121.939 121.223 -0.040 0.000 2.109 301 L HA -0.051 4.289 4.340 0.000 0.000 0.207 301 L C 2.089 178.935 176.870 -0.039 0.000 1.086 301 L CA 1.901 56.722 54.840 -0.032 0.000 0.760 301 L CB -0.458 41.584 42.059 -0.027 0.000 0.910 301 L HN 0.159 nan 8.230 nan 0.000 0.437 302 E N -0.527 119.642 120.200 -0.052 0.000 2.077 302 E HA -0.255 4.095 4.350 0.000 0.000 0.193 302 E C 2.301 178.864 176.600 -0.063 0.000 0.989 302 E CA 1.459 57.826 56.400 -0.056 0.000 0.800 302 E CB -0.218 29.442 29.700 -0.066 0.000 0.746 302 E HN 0.580 nan 8.360 nan 0.000 0.452 303 L N 0.034 121.211 121.223 -0.076 0.000 2.046 303 L HA -0.195 4.145 4.340 0.000 0.000 0.208 303 L C 2.435 179.281 176.870 -0.040 0.000 1.077 303 L CA 1.326 56.123 54.840 -0.072 0.000 0.747 303 L CB -0.279 41.731 42.059 -0.082 0.000 0.896 303 L HN 0.216 nan 8.230 nan 0.000 0.432 304 A N -0.360 122.442 122.820 -0.030 0.000 1.898 304 A HA -0.212 4.108 4.320 0.000 0.000 0.216 304 A C 2.315 179.879 177.584 -0.032 0.000 1.181 304 A CA 1.871 53.895 52.037 -0.022 0.000 0.620 304 A CB -0.912 18.079 19.000 -0.015 0.000 0.819 304 A HN 0.481 nan 8.150 nan 0.000 0.442 305 E N 0.498 120.677 120.200 -0.035 0.000 2.077 305 E HA -0.250 4.100 4.350 0.000 0.000 0.193 305 E C 1.703 178.274 176.600 -0.048 0.000 0.989 305 E CA 1.585 57.963 56.400 -0.036 0.000 0.800 305 E CB -1.192 28.489 29.700 -0.032 0.000 0.746 305 E HN 0.888 nan 8.360 nan 0.000 0.452 306 N N -0.695 117.972 118.700 -0.055 0.000 2.039 306 N HA -0.138 4.602 4.740 0.000 0.000 0.193 306 N C 2.196 177.646 175.510 -0.101 0.000 1.044 306 N CA 0.994 54.000 53.050 -0.073 0.000 0.847 306 N CB -0.180 38.267 38.487 -0.066 0.000 1.030 306 N HN 0.269 nan 8.380 nan 0.000 0.422 307 R N 1.127 121.580 120.500 -0.079 0.000 2.185 307 R HA -0.205 4.135 4.340 0.000 0.000 0.247 307 R C 1.742 177.988 176.300 -0.090 0.000 1.159 307 R CA 1.309 57.361 56.100 -0.080 0.000 0.988 307 R CB 0.029 30.304 30.300 -0.042 0.000 0.871 307 R HN 0.200 nan 8.270 nan 0.000 0.458 308 E N 0.495 120.650 120.200 -0.076 0.000 2.072 308 E HA -0.091 4.260 4.350 0.000 0.000 0.190 308 E C 1.770 178.317 176.600 -0.088 0.000 0.982 308 E CA 1.202 57.563 56.400 -0.065 0.000 0.803 308 E CB -0.114 29.560 29.700 -0.043 0.000 0.755 308 E HN 0.382 nan 8.360 nan 0.000 0.453 309 I N 0.396 120.897 120.570 -0.114 0.000 2.163 309 I HA -0.282 3.888 4.170 0.000 0.000 0.243 309 I C 2.232 178.159 176.117 -0.315 0.000 1.085 309 I CA 0.964 62.176 61.300 -0.145 0.000 1.347 309 I CB -0.339 37.584 38.000 -0.128 0.000 1.044 309 I HN 0.124 nan 8.210 nan 0.000 0.408 310 L N 1.118 122.083 121.223 -0.431 0.000 2.191 310 L HA -0.179 4.161 4.340 0.000 0.000 0.212 310 L C 2.128 178.851 176.870 -0.246 0.000 1.103 310 L CA 1.156 55.665 54.840 -0.552 0.000 0.769 310 L CB -0.954 40.884 42.059 -0.367 0.000 0.908 310 L HN 0.242 nan 8.230 nan 0.000 0.438 311 K N 1.469 121.783 120.400 -0.143 0.000 3.000 311 K HA 0.147 4.467 4.320 0.000 0.000 0.265 311 K C 0.005 176.591 176.600 -0.024 0.000 1.260 311 K CA 0.301 56.551 56.287 -0.061 0.000 1.209 311 K CB -0.526 31.945 32.500 -0.047 0.000 1.484 311 K HN 0.294 nan 8.250 nan 0.000 0.283 312 E N 1.123 121.329 120.200 0.009 0.000 2.639 312 E HA 0.171 4.521 4.350 0.000 0.000 0.378 312 E C -3.044 173.669 176.600 0.188 0.000 1.002 312 E CA -1.483 54.967 56.400 0.083 0.000 0.747 312 E CB 1.150 30.902 29.700 0.087 0.000 1.571 312 E HN 0.265 nan 8.360 nan 0.000 0.382 313 P HA 0.180 nan 4.420 nan 0.000 0.271 313 P C -0.549 176.868 177.300 0.196 0.000 1.216 313 P CA -0.331 62.882 63.100 0.189 0.000 0.776 313 P CB 1.180 32.951 31.700 0.118 0.000 0.881 314 V N 4.362 124.387 119.914 0.186 0.000 2.656 314 V HA 0.424 4.544 4.120 0.000 0.000 0.307 314 V C 0.370 176.481 176.094 0.027 0.000 1.051 314 V CA -0.428 61.929 62.300 0.096 0.000 0.893 314 V CB 1.594 33.430 31.823 0.022 0.000 0.999 314 V HN 0.868 nan 8.190 nan 0.000 0.426 315 H N 1.944 120.802 119.070 -0.353 0.000 3.038 315 H HA 0.939 5.495 4.556 0.000 0.000 0.289 315 H C -0.284 174.290 175.328 -1.256 0.000 1.510 315 H CA -0.461 55.072 56.048 -0.860 0.000 1.227 315 H CB 1.949 31.431 29.762 -0.466 0.000 1.880 315 H HN 1.004 nan 8.280 nan 0.000 0.594 316 G N -0.475 107.428 108.800 -1.494 0.000 2.320 316 G HA2 0.409 4.369 3.960 0.000 0.000 0.297 316 G HA3 0.409 4.369 3.960 0.000 0.000 0.297 316 G C -0.849 173.630 174.900 -0.703 0.000 1.344 316 G CA -0.283 44.259 45.100 -0.930 0.000 0.851 316 G HN 0.924 nan 8.290 nan 0.000 0.567 317 V N -2.040 117.842 119.914 -0.054 0.000 3.336 317 V HA 0.870 4.990 4.120 0.000 0.000 0.314 317 V C 0.023 176.276 176.094 0.265 0.000 1.088 317 V CA -1.207 61.112 62.300 0.032 0.000 1.033 317 V CB 1.018 32.904 31.823 0.106 0.000 1.181 317 V HN 0.775 nan 8.190 nan 0.000 0.449 318 Y N -0.904 119.603 120.300 0.344 0.000 2.458 318 Y HA 0.528 5.078 4.550 0.000 0.000 0.322 318 Y C -0.249 175.820 175.900 0.282 0.000 1.259 318 Y CA -0.565 57.706 58.100 0.285 0.000 1.302 318 Y CB 1.110 39.687 38.460 0.195 0.000 1.314 318 Y HN 0.720 nan 8.280 nan 0.000 0.509 319 Y N 1.674 122.165 120.300 0.318 0.000 2.299 319 Y HA 0.223 4.773 4.550 0.000 0.000 0.326 319 Y C -0.710 175.253 175.900 0.105 0.000 1.164 319 Y CA -1.321 56.891 58.100 0.188 0.000 1.234 319 Y CB 0.885 39.512 38.460 0.278 0.000 1.219 319 Y HN 0.517 nan 8.280 nan 0.000 0.497 320 D N 8.229 128.293 120.400 -0.559 0.000 2.420 320 D HA 0.318 4.958 4.640 0.000 0.000 0.255 320 D C -2.014 173.734 176.300 -0.921 0.000 1.185 320 D CA -2.445 51.227 54.000 -0.546 0.000 0.904 320 D CB 1.495 42.166 40.800 -0.215 0.000 1.102 320 D HN 0.311 nan 8.370 nan 0.000 0.534 321 P HA -0.234 nan 4.420 nan 0.000 0.218 321 P C 1.312 178.445 177.300 -0.277 0.000 1.146 321 P CA 1.003 63.723 63.100 -0.634 0.000 0.813 321 P CB 0.179 31.712 31.700 -0.279 0.000 0.778 322 S N -0.622 114.940 115.700 -0.231 0.000 2.383 322 S HA -0.127 4.343 4.470 0.000 0.000 0.229 322 S C 1.109 175.641 174.600 -0.114 0.000 1.030 322 S CA 0.704 58.825 58.200 -0.131 0.000 1.002 322 S CB -0.778 62.358 63.200 -0.107 0.000 0.829 322 S HN 0.215 nan 8.310 nan 0.000 0.467 323 K N 1.532 121.845 120.400 -0.144 0.000 2.087 323 K HA 0.416 4.736 4.320 0.000 0.000 0.255 323 K C -1.026 175.517 176.600 -0.095 0.000 0.988 323 K CA -0.703 55.520 56.287 -0.108 0.000 0.915 323 K CB 0.343 32.782 32.500 -0.101 0.000 1.043 323 K HN 0.138 nan 8.250 nan 0.000 0.457 324 D N 0.811 121.152 120.400 -0.099 0.000 2.357 324 D HA 0.151 4.791 4.640 0.000 0.000 0.242 324 D C -0.465 175.725 176.300 -0.183 0.000 1.153 324 D CA -0.018 53.911 54.000 -0.118 0.000 0.918 324 D CB 0.569 41.293 40.800 -0.128 0.000 1.181 324 D HN 0.150 nan 8.370 nan 0.000 0.435 325 L N 1.906 122.987 121.223 -0.237 0.000 2.282 325 L HA 0.470 4.810 4.340 0.000 0.000 0.288 325 L C -0.950 175.641 176.870 -0.465 0.000 1.033 325 L CA -0.609 53.997 54.840 -0.389 0.000 0.807 325 L CB 0.703 42.490 42.059 -0.454 0.000 1.209 325 L HN 0.263 nan 8.230 nan 0.000 0.423 326 I N 3.620 123.805 120.570 -0.641 0.000 2.498 326 I HA 0.617 4.787 4.170 0.000 0.000 0.290 326 I C -0.241 175.494 176.117 -0.638 0.000 1.032 326 I CA -0.250 60.626 61.300 -0.706 0.000 1.073 326 I CB 2.074 39.490 38.000 -0.974 0.000 1.251 326 I HN 0.501 nan 8.210 nan 0.000 0.426 327 A N 4.702 127.243 122.820 -0.465 0.000 2.330 327 A HA 0.728 5.048 4.320 0.000 0.000 0.313 327 A C -0.726 176.862 177.584 0.007 0.000 1.124 327 A CA -0.518 51.380 52.037 -0.231 0.000 0.774 327 A CB 1.155 19.880 19.000 -0.458 0.000 1.198 327 A HN 0.710 nan 8.150 nan 0.000 0.465 328 E N 2.618 122.955 120.200 0.228 0.000 2.195 328 E HA 0.678 5.028 4.350 0.000 0.000 0.271 328 E C -1.225 175.532 176.600 0.262 0.000 0.923 328 E CA -0.444 56.109 56.400 0.255 0.000 0.790 328 E CB 1.223 31.083 29.700 0.267 0.000 1.155 328 E HN 0.652 nan 8.360 nan 0.000 0.402 329 I N 2.004 122.722 120.570 0.245 0.000 2.740 329 I HA 0.364 4.534 4.170 0.000 0.000 0.303 329 I C -0.766 175.500 176.117 0.248 0.000 1.044 329 I CA -1.007 60.451 61.300 0.264 0.000 1.064 329 I CB 2.056 40.186 38.000 0.217 0.000 1.249 329 I HN 0.399 nan 8.210 nan 0.000 0.433 330 Q N 2.397 122.367 119.800 0.284 0.000 2.421 330 Q HA 0.602 4.942 4.340 0.000 0.000 0.280 330 Q C -0.535 175.600 176.000 0.225 0.000 1.085 330 Q CA -0.796 55.141 55.803 0.224 0.000 0.807 330 Q CB 1.923 30.740 28.738 0.132 0.000 1.405 330 Q HN 0.637 nan 8.270 nan 0.000 0.419 331 K N 0.306 120.735 120.400 0.048 0.000 2.143 331 K HA 0.829 5.149 4.320 0.000 0.000 0.272 331 K C -0.289 176.131 176.600 -0.301 0.000 1.001 331 K CA 0.114 56.193 56.287 -0.347 0.000 0.915 331 K CB 0.623 32.910 32.500 -0.355 0.000 1.047 331 K HN 0.711 nan 8.250 nan 0.000 0.458 332 Q N 0.103 119.623 119.800 -0.466 0.000 2.501 332 Q HA 0.747 5.087 4.340 0.000 0.000 0.288 332 Q C 0.558 176.383 176.000 -0.291 0.000 1.051 332 Q CA -0.531 55.110 55.803 -0.271 0.000 0.788 332 Q CB 1.112 29.750 28.738 -0.167 0.000 1.469 332 Q HN 1.703 nan 8.270 nan 0.000 0.416 333 G N -1.083 107.616 108.800 -0.168 0.000 2.636 333 G HA2 0.548 4.508 3.960 0.000 0.000 0.246 333 G HA3 0.548 4.508 3.960 0.000 0.000 0.246 333 G C 1.008 175.835 174.900 -0.122 0.000 1.216 333 G CA 1.634 46.655 45.100 -0.131 0.000 0.854 333 G HN 2.324 nan 8.290 nan 0.000 0.572 334 Q N -1.427 118.321 119.800 -0.088 0.000 2.489 334 Q HA 0.092 4.432 4.340 0.000 0.000 0.259 334 Q C 2.356 178.322 176.000 -0.055 0.000 0.934 334 Q CA 1.964 57.732 55.803 -0.058 0.000 1.131 334 Q CB -2.214 26.496 28.738 -0.046 0.000 1.472 334 Q HN 3.095 nan 8.270 nan 0.000 0.560 335 G N -3.936 104.805 108.800 -0.099 0.000 2.160 335 G HA2 0.324 4.284 3.960 0.000 0.000 0.251 335 G HA3 0.324 4.284 3.960 0.000 0.000 0.251 335 G C 0.304 175.164 174.900 -0.068 0.000 1.008 335 G CA 1.429 46.499 45.100 -0.049 0.000 0.724 335 G HN 2.495 nan 8.290 nan 0.000 0.514 336 Q N -1.160 118.521 119.800 -0.199 0.000 2.256 336 Q HA 0.635 4.975 4.340 0.000 0.000 0.254 336 Q C -0.339 175.542 176.000 -0.198 0.000 0.916 336 Q CA -0.272 55.481 55.803 -0.083 0.000 0.932 336 Q CB 0.808 29.512 28.738 -0.057 0.000 1.207 336 Q HN 0.774 nan 8.270 nan 0.000 0.426 337 W N 0.794 122.164 121.300 0.116 0.000 2.736 337 W HA 0.631 5.291 4.660 0.000 0.000 0.335 337 W C 0.076 176.695 176.519 0.168 0.000 1.059 337 W CA -0.320 57.122 57.345 0.161 0.000 1.226 337 W CB 2.495 32.106 29.460 0.251 0.000 1.416 337 W HN 0.855 nan 8.180 nan 0.000 0.505 338 T N -0.125 114.653 114.554 0.373 0.000 2.876 338 T HA 0.751 5.101 4.350 0.000 0.000 0.289 338 T C -1.294 173.584 174.700 0.296 0.000 1.014 338 T CA -0.783 61.453 62.100 0.226 0.000 0.986 338 T CB 1.451 70.379 68.868 0.100 0.000 1.021 338 T HN 0.405 nan 8.240 nan 0.000 0.458 339 Y N -0.002 120.397 120.300 0.166 0.000 2.524 339 Y HA 0.811 5.361 4.550 0.000 0.000 0.347 339 Y C -1.305 174.674 175.900 0.132 0.000 1.005 339 Y CA -1.425 56.765 58.100 0.151 0.000 1.025 339 Y CB 1.673 40.222 38.460 0.149 0.000 1.275 339 Y HN 0.624 nan 8.280 nan 0.000 0.460 340 Q N 3.522 123.522 119.800 0.333 0.000 2.304 340 Q HA 0.643 4.983 4.340 0.000 0.000 0.270 340 Q C -1.496 174.712 176.000 0.347 0.000 1.035 340 Q CA -0.592 55.365 55.803 0.256 0.000 0.781 340 Q CB 2.944 31.762 28.738 0.132 0.000 1.261 340 Q HN 0.761 nan 8.270 nan 0.000 0.444 341 I N 3.357 124.125 120.570 0.330 0.000 2.339 341 I HA 0.542 4.712 4.170 0.000 0.000 0.290 341 I C -0.729 175.516 176.117 0.213 0.000 0.994 341 I CA -1.046 60.375 61.300 0.202 0.000 1.191 341 I CB 0.352 38.455 38.000 0.171 0.000 1.343 341 I HN 0.651 nan 8.210 nan 0.000 0.458 342 Y N 3.429 123.677 120.300 -0.088 0.000 2.638 342 Y HA 0.570 5.120 4.550 0.000 0.000 0.339 342 Y C 0.064 175.891 175.900 -0.121 0.000 1.084 342 Y CA -0.920 57.133 58.100 -0.078 0.000 1.068 342 Y CB 1.164 39.588 38.460 -0.061 0.000 1.294 342 Y HN 0.323 nan 8.280 nan 0.000 0.480 343 Q N 0.153 119.965 119.800 0.020 0.000 2.606 343 Q HA 0.216 4.557 4.340 0.000 0.000 0.215 343 Q C -0.549 175.460 176.000 0.016 0.000 0.908 343 Q CA 0.577 56.339 55.803 -0.067 0.000 0.908 343 Q CB 0.602 29.342 28.738 0.003 0.000 1.120 343 Q HN 0.756 nan 8.270 nan 0.000 0.628 344 E N 1.762 122.026 120.200 0.107 0.000 2.214 344 E HA 0.187 4.537 4.350 0.000 0.000 0.274 344 E C -1.863 174.794 176.600 0.095 0.000 0.977 344 E CA -1.852 54.594 56.400 0.077 0.000 0.827 344 E CB 1.514 31.238 29.700 0.040 0.000 1.130 344 E HN -0.091 nan 8.360 nan 0.000 0.394 345 P HA -0.251 nan 4.420 nan 0.000 0.218 345 P C 0.675 177.416 177.300 -0.931 0.000 1.018 345 P CA 2.040 64.761 63.100 -0.632 0.000 1.016 345 P CB -0.107 31.043 31.700 -0.916 0.000 0.748 346 F N -1.714 118.170 119.950 -0.110 0.000 2.639 346 F HA 0.274 4.801 4.527 0.000 0.000 0.302 346 F C 1.126 176.885 175.800 -0.067 0.000 1.097 346 F CA -0.276 57.645 58.000 -0.131 0.000 1.294 346 F CB -0.080 38.869 39.000 -0.085 0.000 1.027 346 F HN -0.282 nan 8.300 nan 0.000 0.550 347 K N 2.152 122.583 120.400 0.052 0.000 2.244 347 K HA 0.180 4.500 4.320 0.000 0.000 0.263 347 K C -0.477 176.181 176.600 0.096 0.000 1.103 347 K CA -0.388 55.948 56.287 0.082 0.000 0.966 347 K CB 0.107 32.660 32.500 0.090 0.000 1.429 347 K HN 0.021 nan 8.250 nan 0.000 0.434 348 N N 2.697 121.435 118.700 0.064 0.000 2.529 348 N HA 0.108 4.848 4.740 0.000 0.000 0.278 348 N C 0.935 176.531 175.510 0.145 0.000 1.146 348 N CA -0.076 53.039 53.050 0.108 0.000 0.980 348 N CB 1.314 39.826 38.487 0.042 0.000 1.124 348 N HN 0.303 nan 8.380 nan 0.000 0.458 349 L N 0.658 122.031 121.223 0.250 0.000 2.130 349 L HA 0.141 4.481 4.340 0.000 0.000 0.200 349 L C 1.089 178.293 176.870 0.557 0.000 1.075 349 L CA 1.013 56.098 54.840 0.408 0.000 0.768 349 L CB 0.039 42.342 42.059 0.407 0.000 0.933 349 L HN 0.428 nan 8.230 nan 0.000 0.451 350 K N -0.096 120.588 120.400 0.472 0.000 2.502 350 K HA 0.404 4.724 4.320 0.000 0.000 0.257 350 K C -1.461 175.297 176.600 0.264 0.000 0.938 350 K CA -0.369 56.185 56.287 0.445 0.000 0.819 350 K CB 2.272 35.076 32.500 0.505 0.000 1.333 350 K HN 0.051 nan 8.250 nan 0.000 0.434 351 T N -0.742 113.872 114.554 0.100 0.000 2.893 351 T HA 0.827 5.177 4.350 0.000 0.000 0.293 351 T C -0.103 174.387 174.700 -0.350 0.000 1.027 351 T CA -0.782 61.254 62.100 -0.106 0.000 0.988 351 T CB 1.951 70.765 68.868 -0.089 0.000 1.043 351 T HN 0.670 nan 8.240 nan 0.000 0.461 352 G N 1.062 109.320 108.800 -0.902 0.000 2.645 352 G HA2 0.710 4.670 3.960 0.000 0.000 0.292 352 G HA3 0.710 4.670 3.960 0.000 0.000 0.292 352 G C -2.038 172.438 174.900 -0.707 0.000 1.415 352 G CA -1.292 43.289 45.100 -0.865 0.000 0.785 352 G HN 0.938 nan 8.290 nan 0.000 0.483 353 K N -0.313 119.976 120.400 -0.184 0.000 2.541 353 K HA 0.492 4.812 4.320 0.000 0.000 0.250 353 K C -2.002 174.774 176.600 0.294 0.000 0.950 353 K CA -0.930 55.413 56.287 0.093 0.000 0.805 353 K CB 2.600 35.139 32.500 0.064 0.000 1.166 353 K HN 0.475 nan 8.250 nan 0.000 0.430 354 Y N 2.288 122.771 120.300 0.306 0.000 2.308 354 Y HA 0.513 5.063 4.550 0.000 0.000 0.329 354 Y C -0.975 175.096 175.900 0.285 0.000 1.111 354 Y CA -0.181 58.083 58.100 0.274 0.000 1.179 354 Y CB 1.476 40.069 38.460 0.222 0.000 1.201 354 Y HN 0.855 nan 8.280 nan 0.000 0.483 355 A N 4.722 127.304 122.820 -0.397 0.000 2.466 355 A HA 0.916 5.236 4.320 0.000 0.000 0.284 355 A C -1.112 176.165 177.584 -0.512 0.000 1.049 355 A CA -0.212 51.645 52.037 -0.300 0.000 0.760 355 A CB 0.703 19.658 19.000 -0.075 0.000 1.274 355 A HN 1.149 nan 8.150 nan 0.000 0.412 356 R N 0.665 120.872 120.500 -0.488 0.000 2.535 356 R HA 0.858 5.198 4.340 0.000 0.000 0.274 356 R C -0.359 175.883 176.300 -0.097 0.000 1.090 356 R CA 0.080 55.996 56.100 -0.307 0.000 0.930 356 R CB 0.431 30.496 30.300 -0.391 0.000 1.223 356 R HN 2.412 nan 8.270 nan 0.000 0.441 357 M N 1.846 121.420 119.600 -0.043 0.000 2.455 357 M HA 0.600 5.080 4.480 0.000 0.000 0.331 357 M C 1.094 177.408 176.300 0.022 0.000 1.481 357 M CA 0.062 55.361 55.300 -0.002 0.000 1.362 357 M CB -0.727 31.869 32.600 -0.006 0.000 1.564 357 M HN 1.645 nan 8.290 nan 0.000 0.458 358 R N 2.589 123.118 120.500 0.048 0.000 4.263 358 R HA 0.586 4.926 4.340 0.000 0.000 0.248 358 R C 1.113 177.448 176.300 0.059 0.000 1.796 358 R CA 0.850 56.992 56.100 0.070 0.000 1.518 358 R CB -1.404 28.956 30.300 0.100 0.000 1.342 358 R HN 2.816 nan 8.270 nan 0.000 0.706 359 G N -1.280 107.535 108.800 0.024 0.000 2.549 359 G HA2 0.254 4.214 3.960 0.000 0.000 0.404 359 G HA3 0.254 4.214 3.960 0.000 0.000 0.404 359 G C 1.008 175.861 174.900 -0.079 0.000 1.292 359 G CA -0.109 44.980 45.100 -0.018 0.000 0.935 359 G HN 1.283 nan 8.290 nan 0.000 0.512 360 A N -0.814 121.870 122.820 -0.225 0.000 1.874 360 A HA 0.405 4.725 4.320 0.000 0.000 0.214 360 A C 1.035 178.469 177.584 -0.250 0.000 1.189 360 A CA 2.023 53.885 52.037 -0.293 0.000 0.615 360 A CB -0.543 18.189 19.000 -0.447 0.000 0.830 360 A HN 1.215 nan 8.150 nan 0.000 0.443 361 H N -0.384 118.726 119.070 0.066 0.000 2.489 361 H HA 0.622 5.179 4.556 0.000 0.000 0.322 361 H C -0.717 174.659 175.328 0.081 0.000 1.091 361 H CA -0.064 56.024 56.048 0.066 0.000 1.291 361 H CB 1.186 30.985 29.762 0.062 0.000 1.436 361 H HN 0.130 nan 8.280 nan 0.000 0.480 362 T N 2.057 116.713 114.554 0.171 0.000 2.900 362 T HA 0.223 4.573 4.350 0.000 0.000 0.303 362 T C -0.566 174.197 174.700 0.105 0.000 1.142 362 T CA -1.185 60.994 62.100 0.131 0.000 1.007 362 T CB 1.893 70.828 68.868 0.111 0.000 1.156 362 T HN 0.684 nan 8.240 nan 0.000 0.490 363 N N 0.512 119.245 118.700 0.056 0.000 2.443 363 N HA 0.211 4.951 4.740 0.000 0.000 0.293 363 N C 0.094 175.599 175.510 -0.009 0.000 1.159 363 N CA -0.384 52.641 53.050 -0.041 0.000 0.904 363 N CB 2.355 40.712 38.487 -0.216 0.000 1.214 363 N HN 0.595 nan 8.380 nan 0.000 0.513 364 D N 1.039 121.415 120.400 -0.039 0.000 2.091 364 D HA -0.110 4.530 4.640 0.000 0.000 0.199 364 D C 1.827 178.137 176.300 0.018 0.000 0.980 364 D CA 1.515 55.566 54.000 0.085 0.000 0.831 364 D CB -0.014 40.823 40.800 0.062 0.000 0.987 364 D HN 0.417 nan 8.370 nan 0.000 0.460 365 V N -1.306 118.474 119.914 -0.223 0.000 3.078 365 V HA 0.002 4.122 4.120 0.000 0.000 0.265 365 V C 1.947 177.936 176.094 -0.175 0.000 1.122 365 V CA 1.114 63.262 62.300 -0.254 0.000 1.141 365 V CB -0.585 31.005 31.823 -0.390 0.000 0.735 365 V HN 0.007 nan 8.190 nan 0.000 0.498 366 K N -0.353 119.967 120.400 -0.134 0.000 2.228 366 K HA -0.009 4.311 4.320 0.000 0.000 0.202 366 K C 2.366 178.936 176.600 -0.049 0.000 1.051 366 K CA 1.080 57.368 56.287 0.001 0.000 0.960 366 K CB -0.035 32.487 32.500 0.036 0.000 0.743 366 K HN 0.586 nan 8.250 nan 0.000 0.458 367 Q N 0.169 119.919 119.800 -0.083 0.000 2.096 367 Q HA -0.109 4.231 4.340 0.000 0.000 0.197 367 Q C 2.076 177.691 176.000 -0.641 0.000 0.964 367 Q CA 0.750 56.458 55.803 -0.158 0.000 0.838 367 Q CB 0.012 28.837 28.738 0.144 0.000 0.906 367 Q HN 0.181 nan 8.270 nan 0.000 0.444 368 L N 0.677 121.417 121.223 -0.805 0.000 1.989 368 L HA -0.184 4.156 4.340 0.000 0.000 0.211 368 L C 2.194 178.631 176.870 -0.721 0.000 1.071 368 L CA 2.102 56.338 54.840 -1.007 0.000 0.749 368 L CB -1.120 40.552 42.059 -0.645 0.000 0.890 368 L HN 0.075 nan 8.230 nan 0.000 0.431 369 T N -0.385 113.871 114.554 -0.497 0.000 2.699 369 T HA -0.243 4.107 4.350 0.000 0.000 0.268 369 T C 1.722 176.185 174.700 -0.395 0.000 1.036 369 T CA 1.964 63.820 62.100 -0.407 0.000 1.147 369 T CB -0.259 68.543 68.868 -0.111 0.000 0.862 369 T HN 0.501 nan 8.240 nan 0.000 0.446 370 E N 0.287 120.278 120.200 -0.349 0.000 2.204 370 E HA 0.000 4.351 4.350 0.000 0.000 0.194 370 E C 2.398 178.587 176.600 -0.686 0.000 0.989 370 E CA 0.736 56.934 56.400 -0.338 0.000 0.824 370 E CB -0.122 29.514 29.700 -0.108 0.000 0.756 370 E HN 0.491 nan 8.360 nan 0.000 0.477 371 A N 0.664 122.945 122.820 -0.898 0.000 1.855 371 A HA -0.132 4.188 4.320 0.000 0.000 0.215 371 A C 2.454 179.617 177.584 -0.701 0.000 1.191 371 A CA 1.014 52.419 52.037 -1.052 0.000 0.613 371 A CB -0.731 17.744 19.000 -0.875 0.000 0.829 371 A HN 0.111 nan 8.150 nan 0.000 0.442 372 V N 0.263 119.773 119.914 -0.674 0.000 2.250 372 V HA -0.430 3.690 4.120 0.000 0.000 0.250 372 V C 2.715 178.523 176.094 -0.477 0.000 1.060 372 V CA 2.615 64.468 62.300 -0.746 0.000 1.030 372 V CB -1.155 30.067 31.823 -1.002 0.000 0.643 372 V HN 0.681 nan 8.190 nan 0.000 0.445 373 Q N -0.459 119.090 119.800 -0.419 0.000 2.045 373 Q HA -0.308 4.032 4.340 0.000 0.000 0.206 373 Q C 2.357 178.229 176.000 -0.214 0.000 0.991 373 Q CA 2.139 57.789 55.803 -0.255 0.000 0.851 373 Q CB -0.325 28.292 28.738 -0.202 0.000 0.911 373 Q HN 0.468 nan 8.270 nan 0.000 0.418 374 K N 0.783 121.000 120.400 -0.305 0.000 2.113 374 K HA -0.144 4.176 4.320 0.000 0.000 0.208 374 K C 1.639 178.113 176.600 -0.210 0.000 1.047 374 K CA 1.275 57.421 56.287 -0.235 0.000 0.928 374 K CB -0.157 32.145 32.500 -0.330 0.000 0.716 374 K HN 0.195 nan 8.250 nan 0.000 0.446 375 I N -0.657 119.749 120.570 -0.273 0.000 2.206 375 I HA -0.241 3.929 4.170 0.000 0.000 0.239 375 I C 1.976 178.062 176.117 -0.052 0.000 1.078 375 I CA 1.252 62.407 61.300 -0.241 0.000 1.367 375 I CB -0.519 37.347 38.000 -0.223 0.000 1.078 375 I HN 0.159 nan 8.210 nan 0.000 0.413 376 T N 0.675 115.255 114.554 0.044 0.000 2.565 376 T HA -0.265 4.085 4.350 0.000 0.000 0.265 376 T C 1.859 176.576 174.700 0.028 0.000 1.082 376 T CA 2.665 64.819 62.100 0.089 0.000 1.173 376 T CB -0.613 68.290 68.868 0.057 0.000 0.864 376 T HN 0.409 nan 8.240 nan 0.000 0.425 377 T N 1.800 116.347 114.554 -0.012 0.000 2.597 377 T HA -0.196 4.155 4.350 0.000 0.000 0.267 377 T C 1.881 176.563 174.700 -0.030 0.000 1.053 377 T CA 1.693 63.783 62.100 -0.017 0.000 1.165 377 T CB -0.493 68.357 68.868 -0.029 0.000 0.863 377 T HN 0.543 nan 8.240 nan 0.000 0.427 378 E N 1.240 121.410 120.200 -0.050 0.000 2.204 378 E HA -0.174 4.176 4.350 0.000 0.000 0.195 378 E C 2.296 178.841 176.600 -0.092 0.000 0.990 378 E CA 1.578 57.932 56.400 -0.076 0.000 0.821 378 E CB -0.133 29.521 29.700 -0.077 0.000 0.750 378 E HN 0.645 nan 8.360 nan 0.000 0.477 379 S N 0.026 115.725 115.700 -0.000 0.000 2.425 379 S HA 0.003 4.473 4.470 0.000 0.000 0.225 379 S C 2.134 176.791 174.600 0.095 0.000 1.024 379 S CA 0.294 58.577 58.200 0.139 0.000 0.951 379 S CB -0.363 63.036 63.200 0.331 0.000 0.796 379 S HN 0.289 nan 8.310 nan 0.000 0.498 380 I N 1.588 122.184 120.570 0.042 0.000 2.394 380 I HA -0.105 4.065 4.170 0.000 0.000 0.251 380 I C 2.248 178.343 176.117 -0.035 0.000 1.136 380 I CA 0.825 62.143 61.300 0.029 0.000 1.425 380 I CB -0.267 37.749 38.000 0.026 0.000 1.079 380 I HN 0.226 nan 8.210 nan 0.000 0.425 381 V N 1.050 120.913 119.914 -0.086 0.000 2.358 381 V HA -0.253 3.867 4.120 0.000 0.000 0.246 381 V C 2.189 178.151 176.094 -0.220 0.000 1.047 381 V CA 1.769 63.994 62.300 -0.126 0.000 1.035 381 V CB -0.348 31.395 31.823 -0.134 0.000 0.658 381 V HN 0.328 nan 8.190 nan 0.000 0.452 382 I N -1.819 118.518 120.570 -0.389 0.000 2.406 382 I HA -0.124 4.046 4.170 0.000 0.000 0.249 382 I C 1.987 177.614 176.117 -0.817 0.000 1.122 382 I CA 1.339 62.195 61.300 -0.740 0.000 1.431 382 I CB -0.151 37.074 38.000 -1.293 0.000 1.087 382 I HN 0.388 nan 8.210 nan 0.000 0.424 383 W N 0.065 121.270 121.300 -0.157 0.000 2.871 383 W HA 0.379 5.039 4.660 0.000 0.000 0.340 383 W C 1.438 177.888 176.519 -0.114 0.000 1.058 383 W CA 0.569 57.777 57.345 -0.228 0.000 1.633 383 W CB -0.018 29.176 29.460 -0.443 0.000 1.067 383 W HN 0.283 nan 8.180 nan 0.000 0.554 384 G N 2.410 111.263 108.800 0.088 0.000 2.148 384 G HA2 -0.295 3.665 3.960 0.000 0.000 0.254 384 G HA3 -0.295 3.665 3.960 0.000 0.000 0.254 384 G C 0.199 175.153 174.900 0.090 0.000 0.981 384 G CA 0.986 46.132 45.100 0.076 0.000 0.670 384 G HN 0.314 nan 8.290 nan 0.000 0.528 385 K N -1.083 119.384 120.400 0.113 0.000 2.555 385 K HA 0.690 5.011 4.320 0.000 0.000 0.279 385 K C -0.372 176.270 176.600 0.071 0.000 0.986 385 K CA -0.380 55.955 56.287 0.081 0.000 0.880 385 K CB 0.972 33.511 32.500 0.065 0.000 1.474 385 K HN 0.433 nan 8.250 nan 0.000 0.433 386 T N -0.552 114.028 114.554 0.043 0.000 2.909 386 T HA 0.524 4.874 4.350 0.000 0.000 0.286 386 T C -2.464 172.191 174.700 -0.074 0.000 1.002 386 T CA -1.560 60.557 62.100 0.029 0.000 1.074 386 T CB 1.084 70.003 68.868 0.085 0.000 0.984 386 T HN 0.336 nan 8.240 nan 0.000 0.495 387 P HA 0.445 nan 4.420 nan 0.000 0.283 387 P C -0.629 176.410 177.300 -0.434 0.000 1.271 387 P CA -0.985 61.857 63.100 -0.429 0.000 0.841 387 P CB 0.702 31.992 31.700 -0.683 0.000 1.122 388 K N 1.054 121.240 120.400 -0.357 0.000 2.276 388 K HA 0.331 4.651 4.320 0.000 0.000 0.283 388 K C -0.616 175.813 176.600 -0.285 0.000 1.044 388 K CA -0.039 56.132 56.287 -0.194 0.000 0.944 388 K CB 0.126 32.535 32.500 -0.151 0.000 1.012 388 K HN 0.342 nan 8.250 nan 0.000 0.472 389 F N 2.019 121.951 119.950 -0.031 0.000 2.422 389 F HA 0.289 4.816 4.527 0.000 0.000 0.333 389 F C 0.591 176.439 175.800 0.080 0.000 1.095 389 F CA -0.505 57.489 58.000 -0.010 0.000 1.038 389 F CB 1.360 40.319 39.000 -0.067 0.000 1.156 389 F HN 0.146 nan 8.300 nan 0.000 0.483 390 K N 4.793 125.358 120.400 0.276 0.000 2.404 390 K HA 0.486 4.806 4.320 0.000 0.000 0.257 390 K C -1.300 175.466 176.600 0.277 0.000 1.026 390 K CA -0.304 56.142 56.287 0.264 0.000 0.951 390 K CB 0.919 33.543 32.500 0.206 0.000 1.203 390 K HN 0.510 nan 8.250 nan 0.000 0.446 391 L N 4.903 126.322 121.223 0.327 0.000 2.307 391 L HA 0.427 4.768 4.340 0.000 0.000 0.284 391 L C -1.997 175.049 176.870 0.294 0.000 1.023 391 L CA -2.158 52.776 54.840 0.157 0.000 0.810 391 L CB 1.666 43.568 42.059 -0.262 0.000 1.231 391 L HN 0.370 nan 8.230 nan 0.000 0.423 392 P HA 0.258 nan 4.420 nan 0.000 0.231 392 P C -0.726 176.692 177.300 0.196 0.000 1.811 392 P CA 0.196 63.499 63.100 0.339 0.000 1.051 392 P CB 0.410 32.249 31.700 0.232 0.000 1.951 393 I N -0.107 120.472 120.570 0.015 0.000 2.753 393 I HA 0.188 4.358 4.170 0.000 0.000 0.291 393 I C -0.885 174.802 176.117 -0.717 0.000 1.425 393 I CA -0.793 60.337 61.300 -0.282 0.000 1.039 393 I CB 2.418 40.262 38.000 -0.261 0.000 1.349 393 I HN -0.044 nan 8.210 nan 0.000 0.430 394 Q N 4.601 123.952 119.800 -0.749 0.000 2.432 394 Q HA 0.042 4.382 4.340 0.000 0.000 0.264 394 Q C 0.408 176.345 176.000 -0.105 0.000 1.035 394 Q CA -0.039 55.328 55.803 -0.727 0.000 0.908 394 Q CB 1.028 29.597 28.738 -0.283 0.000 1.280 394 Q HN 0.459 nan 8.270 nan 0.000 0.455 395 K N 1.506 121.885 120.400 -0.035 0.000 2.147 395 K HA -0.181 4.139 4.320 0.000 0.000 0.205 395 K C 1.163 177.896 176.600 0.222 0.000 1.049 395 K CA 1.521 57.904 56.287 0.159 0.000 0.936 395 K CB 0.226 32.703 32.500 -0.037 0.000 0.722 395 K HN 0.461 nan 8.250 nan 0.000 0.446 396 E N -1.129 119.128 120.200 0.096 0.000 2.285 396 E HA -0.028 4.322 4.350 0.000 0.000 0.194 396 E C 1.541 178.179 176.600 0.064 0.000 0.997 396 E CA 1.074 57.516 56.400 0.070 0.000 0.845 396 E CB 0.053 29.770 29.700 0.029 0.000 0.782 396 E HN 0.243 nan 8.360 nan 0.000 0.491 397 T N -0.106 114.490 114.554 0.070 0.000 2.896 397 T HA -0.101 4.250 4.350 0.000 0.000 0.263 397 T C 1.303 176.092 174.700 0.147 0.000 1.050 397 T CA 0.734 62.858 62.100 0.041 0.000 1.140 397 T CB -0.206 68.638 68.868 -0.040 0.000 0.877 397 T HN 0.431 nan 8.240 nan 0.000 0.457 398 W N 1.943 123.282 121.300 0.065 0.000 2.443 398 W HA 0.008 4.668 4.660 0.000 0.000 0.296 398 W C 1.924 178.619 176.519 0.292 0.000 1.202 398 W CA 0.511 57.957 57.345 0.168 0.000 1.312 398 W CB -0.081 29.493 29.460 0.189 0.000 1.120 398 W HN 0.158 nan 8.180 nan 0.000 0.536 399 E N 0.296 120.643 120.200 0.246 0.000 2.130 399 E HA -0.245 4.106 4.350 0.000 0.000 0.196 399 E C 2.039 178.342 176.600 -0.496 0.000 0.998 399 E CA 2.663 58.981 56.400 -0.136 0.000 0.806 399 E CB -0.269 29.439 29.700 0.013 0.000 0.738 399 E HN 0.388 nan 8.360 nan 0.000 0.459 400 T N -2.467 111.960 114.554 -0.212 0.000 3.055 400 T HA -0.079 4.271 4.350 0.000 0.000 0.265 400 T C 1.634 176.265 174.700 -0.115 0.000 1.111 400 T CA 0.305 62.291 62.100 -0.190 0.000 1.118 400 T CB -0.409 68.411 68.868 -0.081 0.000 0.909 400 T HN 0.364 nan 8.240 nan 0.000 0.501 401 W N 1.446 122.545 121.300 -0.334 0.000 2.539 401 W HA 0.087 4.747 4.660 0.000 0.000 0.281 401 W C 1.817 178.155 176.519 -0.302 0.000 1.220 401 W CA 0.052 57.210 57.345 -0.311 0.000 1.332 401 W CB -0.052 29.244 29.460 -0.274 0.000 1.095 401 W HN 0.458 nan 8.180 nan 0.000 0.571 402 W N 2.059 123.003 121.300 -0.595 0.000 2.595 402 W HA -0.042 4.618 4.660 0.000 0.000 0.257 402 W C 1.464 177.749 176.519 -0.390 0.000 1.267 402 W CA 1.607 58.573 57.345 -0.631 0.000 1.300 402 W CB -1.576 27.458 29.460 -0.709 0.000 1.120 402 W HN -0.114 nan 8.180 nan 0.000 0.618 403 T N -2.426 111.824 114.554 -0.507 0.000 3.065 403 T HA 0.198 4.549 4.350 0.000 0.000 0.252 403 T C 1.748 176.286 174.700 -0.270 0.000 1.099 403 T CA 1.199 63.037 62.100 -0.437 0.000 1.063 403 T CB -0.091 68.419 68.868 -0.596 0.000 0.948 403 T HN 0.279 nan 8.240 nan 0.000 0.506 404 E N 0.263 120.293 120.200 -0.282 0.000 2.290 404 E HA 0.276 4.626 4.350 0.000 0.000 0.197 404 E C 0.443 176.850 176.600 -0.322 0.000 0.948 404 E CA -0.357 55.916 56.400 -0.212 0.000 0.895 404 E CB -0.361 29.282 29.700 -0.095 0.000 0.865 404 E HN 0.608 nan 8.360 nan 0.000 0.486 405 Y N 0.671 120.460 120.300 -0.851 0.000 2.326 405 Y HA 0.337 4.887 4.550 0.000 0.000 0.333 405 Y C 1.094 176.644 175.900 -0.584 0.000 1.240 405 Y CA -1.186 56.227 58.100 -1.145 0.000 1.365 405 Y CB 0.599 38.029 38.460 -1.717 0.000 1.289 405 Y HN 0.384 nan 8.280 nan 0.000 0.548 406 W N 0.584 121.553 121.300 -0.550 0.000 2.523 406 W HA 0.212 4.872 4.660 0.000 0.000 0.278 406 W C 0.106 176.276 176.519 -0.582 0.000 1.236 406 W CA -0.066 56.991 57.345 -0.480 0.000 1.306 406 W CB -0.735 28.517 29.460 -0.346 0.000 1.101 406 W HN 0.366 nan 8.180 nan 0.000 0.577 407 Q N 1.061 120.323 119.800 -0.897 0.000 2.299 407 Q HA 0.461 4.801 4.340 0.000 0.000 0.246 407 Q C 0.155 175.965 176.000 -0.318 0.000 0.935 407 Q CA -0.340 55.171 55.803 -0.486 0.000 0.887 407 Q CB 1.274 29.713 28.738 -0.499 0.000 1.223 407 Q HN 0.174 nan 8.270 nan 0.000 0.439 408 A N 1.857 124.597 122.820 -0.133 0.000 2.445 408 A HA 0.477 4.797 4.320 0.000 0.000 0.242 408 A C -0.224 177.356 177.584 -0.008 0.000 1.075 408 A CA 0.020 52.020 52.037 -0.062 0.000 0.777 408 A CB 0.255 19.232 19.000 -0.038 0.000 1.013 408 A HN 0.718 nan 8.150 nan 0.000 0.493 409 T N -0.248 114.318 114.554 0.020 0.000 2.894 409 T HA 0.681 5.032 4.350 0.000 0.000 0.309 409 T C -0.935 173.883 174.700 0.196 0.000 1.208 409 T CA -0.569 61.604 62.100 0.122 0.000 1.016 409 T CB 1.499 70.453 68.868 0.142 0.000 1.192 409 T HN 1.380 nan 8.240 nan 0.000 0.491 410 W N 2.558 123.905 121.300 0.077 0.000 3.363 410 W HA 0.655 5.315 4.660 0.000 0.000 0.306 410 W C -2.957 173.583 176.519 0.035 0.000 1.253 410 W CA -1.325 56.046 57.345 0.044 0.000 1.195 410 W CB 1.017 30.433 29.460 -0.074 0.000 1.366 410 W HN 0.789 nan 8.180 nan 0.000 0.551 411 I N 6.577 126.680 120.570 -0.778 0.000 2.534 411 I HA 0.242 4.412 4.170 0.000 0.000 0.288 411 I C -1.564 173.626 176.117 -1.546 0.000 1.077 411 I CA -2.070 58.550 61.300 -1.133 0.000 1.051 411 I CB 2.694 39.952 38.000 -1.236 0.000 1.234 411 I HN 0.122 nan 8.210 nan 0.000 0.425 412 P HA 0.006 nan 4.420 nan 0.000 0.293 412 P C -0.035 177.101 177.300 -0.273 0.000 1.285 412 P CA -0.106 62.512 63.100 -0.803 0.000 0.775 412 P CB 0.162 31.733 31.700 -0.214 0.000 1.351 413 E N 0.258 120.449 120.200 -0.016 0.000 2.463 413 E HA 0.049 4.399 4.350 0.000 0.000 0.248 413 E C -0.048 176.650 176.600 0.163 0.000 1.106 413 E CA -0.139 56.297 56.400 0.060 0.000 0.946 413 E CB -0.992 28.747 29.700 0.065 0.000 0.971 413 E HN 0.474 nan 8.360 nan 0.000 0.478 414 W N 1.064 122.313 121.300 -0.085 0.000 2.950 414 W HA 0.755 5.415 4.660 0.000 0.000 0.340 414 W C -0.740 175.773 176.519 -0.010 0.000 1.139 414 W CA -0.966 56.349 57.345 -0.051 0.000 1.188 414 W CB 1.140 30.498 29.460 -0.170 0.000 1.426 414 W HN 0.533 nan 8.180 nan 0.000 0.531 415 E N 2.223 122.544 120.200 0.202 0.000 2.288 415 E HA 0.368 4.718 4.350 0.000 0.000 0.268 415 E C -1.717 175.101 176.600 0.362 0.000 0.885 415 E CA -0.853 55.587 56.400 0.067 0.000 0.767 415 E CB 2.553 32.294 29.700 0.068 0.000 1.220 415 E HN 0.257 nan 8.360 nan 0.000 0.427 416 F N 4.064 124.059 119.950 0.075 0.000 2.443 416 F HA 0.374 4.901 4.527 0.000 0.000 0.353 416 F C -0.816 175.066 175.800 0.137 0.000 1.101 416 F CA -0.720 57.400 58.000 0.199 0.000 1.226 416 F CB 1.091 40.161 39.000 0.117 0.000 1.140 416 F HN 0.160 nan 8.300 nan 0.000 0.557 417 V N 7.343 127.450 119.914 0.322 0.000 2.656 417 V HA 0.388 4.508 4.120 0.000 0.000 0.307 417 V C -0.704 175.271 176.094 -0.198 0.000 1.051 417 V CA -0.852 61.440 62.300 -0.014 0.000 0.893 417 V CB 1.835 33.731 31.823 0.122 0.000 0.999 417 V HN 0.761 nan 8.190 nan 0.000 0.426 418 N N 4.459 122.983 118.700 -0.293 0.000 2.645 418 N HA 0.349 5.089 4.740 0.000 0.000 0.233 418 N C -0.812 174.662 175.510 -0.060 0.000 1.058 418 N CA -0.083 52.831 53.050 -0.226 0.000 0.942 418 N CB 1.012 39.335 38.487 -0.273 0.000 1.210 418 N HN 0.694 nan 8.380 nan 0.000 0.512 419 T N 1.619 116.180 114.554 0.013 0.000 2.863 419 T HA 0.275 4.625 4.350 0.000 0.000 0.285 419 T C -1.345 173.384 174.700 0.048 0.000 1.009 419 T CA -1.257 60.863 62.100 0.034 0.000 0.989 419 T CB 2.347 71.250 68.868 0.058 0.000 1.004 419 T HN 0.233 nan 8.240 nan 0.000 0.455 420 P HA -0.095 nan 4.420 nan 0.000 0.219 420 P C -1.609 175.721 177.300 0.049 0.000 1.158 420 P CA 1.294 64.418 63.100 0.040 0.000 0.895 420 P CB -1.555 30.161 31.700 0.027 0.000 0.792 421 P HA 0.108 nan 4.420 nan 0.000 0.256 421 P C -0.037 177.293 177.300 0.050 0.000 1.688 421 P CA 0.110 63.230 63.100 0.034 0.000 1.162 421 P CB -0.031 31.667 31.700 -0.003 0.000 1.870 422 L N 4.137 125.397 121.223 0.061 0.000 2.371 422 L HA 0.242 4.583 4.340 0.000 0.000 0.272 422 L C 0.651 177.503 176.870 -0.030 0.000 1.124 422 L CA -0.426 54.448 54.840 0.056 0.000 0.816 422 L CB 1.950 44.054 42.059 0.076 0.000 1.129 422 L HN 0.138 nan 8.230 nan 0.000 0.448 423 V N 0.516 120.393 119.914 -0.062 0.000 2.435 423 V HA 0.939 5.059 4.120 0.000 0.000 0.290 423 V C -0.101 175.804 176.094 -0.314 0.000 1.030 423 V CA -0.647 61.544 62.300 -0.182 0.000 0.881 423 V CB 0.940 32.727 31.823 -0.058 0.000 0.983 423 V HN 0.924 nan 8.190 nan 0.000 0.445 424 K N 3.402 123.452 120.400 -0.584 0.000 2.428 424 K HA 0.843 5.163 4.320 0.000 0.000 0.279 424 K C -1.239 174.883 176.600 -0.795 0.000 1.041 424 K CA -0.719 55.223 56.287 -0.575 0.000 0.887 424 K CB 1.256 33.478 32.500 -0.463 0.000 1.535 424 K HN 0.793 nan 8.250 nan 0.000 0.417 425 L N 2.132 123.013 121.223 -0.571 0.000 2.272 425 L HA 0.295 4.635 4.340 0.000 0.000 0.284 425 L C 0.686 177.350 176.870 -0.345 0.000 1.045 425 L CA -0.597 53.917 54.840 -0.543 0.000 0.842 425 L CB 0.547 42.373 42.059 -0.388 0.000 1.224 425 L HN 0.945 nan 8.230 nan 0.000 0.430 426 W N 2.494 123.703 121.300 -0.152 0.000 2.321 426 W HA -0.203 4.457 4.660 0.000 0.000 0.306 426 W C 0.705 177.302 176.519 0.131 0.000 1.217 426 W CA 0.460 57.819 57.345 0.023 0.000 1.257 426 W CB -0.417 29.128 29.460 0.142 0.000 1.145 426 W HN 0.434 nan 8.180 nan 0.000 0.509 427 Y N -1.660 118.752 120.300 0.187 0.000 2.665 427 Y HA 0.572 5.123 4.550 0.000 0.000 0.336 427 Y C -0.478 175.462 175.900 0.067 0.000 1.085 427 Y CA -1.998 56.169 58.100 0.112 0.000 1.096 427 Y CB 0.614 39.139 38.460 0.107 0.000 1.301 427 Y HN -0.120 nan 8.280 nan 0.000 0.493 428 Q N 2.228 122.179 119.800 0.252 0.000 2.374 428 Q HA 0.365 4.705 4.340 0.000 0.000 0.250 428 Q C -1.784 174.332 176.000 0.193 0.000 0.918 428 Q CA -0.540 55.351 55.803 0.147 0.000 0.778 428 Q CB 1.739 30.526 28.738 0.081 0.000 1.328 428 Q HN 0.851 nan 8.270 nan 0.000 0.445 429 L N 2.111 123.463 121.223 0.214 0.000 2.453 429 L HA 0.170 4.510 4.340 0.000 0.000 0.272 429 L C 0.808 177.791 176.870 0.188 0.000 1.182 429 L CA -0.052 54.909 54.840 0.201 0.000 0.858 429 L CB 0.205 42.377 42.059 0.189 0.000 1.120 429 L HN 0.499 nan 8.230 nan 0.000 0.474 430 E N 2.625 122.962 120.200 0.228 0.000 2.392 430 E HA 0.035 4.385 4.350 0.000 0.000 0.259 430 E C 0.352 177.140 176.600 0.313 0.000 1.108 430 E CA -0.093 56.445 56.400 0.229 0.000 0.916 430 E CB 0.943 30.765 29.700 0.204 0.000 0.989 430 E HN 0.411 nan 8.360 nan 0.000 0.432 431 K N 0.538 121.055 120.400 0.194 0.000 2.166 431 K HA 0.043 4.363 4.320 0.000 0.000 0.201 431 K C 0.409 177.117 176.600 0.180 0.000 1.052 431 K CA 0.787 57.191 56.287 0.194 0.000 0.969 431 K CB 0.407 32.965 32.500 0.097 0.000 0.761 431 K HN 0.301 nan 8.250 nan 0.000 0.459 432 E N 0.180 120.344 120.200 -0.060 0.000 2.312 432 E HA 0.291 4.641 4.350 0.000 0.000 0.267 432 E C -2.628 173.538 176.600 -0.723 0.000 0.894 432 E CA -2.498 53.684 56.400 -0.363 0.000 0.773 432 E CB 1.405 31.000 29.700 -0.176 0.000 1.241 432 E HN -0.110 nan 8.360 nan 0.000 0.432 433 P HA 0.129 nan 4.420 nan 0.000 0.270 433 P C -0.232 176.913 177.300 -0.259 0.000 1.227 433 P CA -0.138 62.512 63.100 -0.751 0.000 0.788 433 P CB 0.585 31.987 31.700 -0.497 0.000 0.926 434 I N 0.274 120.783 120.570 -0.101 0.000 2.440 434 I HA 0.272 4.442 4.170 0.000 0.000 0.294 434 I C 0.887 176.998 176.117 -0.009 0.000 0.995 434 I CA -0.725 60.558 61.300 -0.028 0.000 1.306 434 I CB 0.534 38.548 38.000 0.023 0.000 1.407 434 I HN 0.197 nan 8.210 nan 0.000 0.501 435 V N 5.237 125.147 119.914 -0.007 0.000 2.529 435 V HA 0.470 4.590 4.120 0.000 0.000 0.292 435 V C 1.414 177.519 176.094 0.018 0.000 1.028 435 V CA 0.592 62.894 62.300 0.003 0.000 1.074 435 V CB -0.177 31.645 31.823 -0.001 0.000 0.958 435 V HN 1.035 nan 8.190 nan 0.000 0.481 436 G N 3.430 112.245 108.800 0.024 0.000 2.322 436 G HA2 0.029 3.989 3.960 0.000 0.000 0.264 436 G HA3 0.029 3.989 3.960 0.000 0.000 0.264 436 G C 0.787 175.714 174.900 0.045 0.000 0.992 436 G CA 0.793 45.911 45.100 0.030 0.000 0.624 436 G HN 2.639 nan 8.290 nan 0.000 0.543 437 A N 0.242 123.096 122.820 0.056 0.000 2.520 437 A HA 0.478 4.798 4.320 0.000 0.000 0.235 437 A C 0.565 178.219 177.584 0.116 0.000 1.065 437 A CA 0.760 52.845 52.037 0.080 0.000 0.764 437 A CB 0.158 19.207 19.000 0.082 0.000 1.002 437 A HN 0.634 nan 8.150 nan 0.000 0.502 438 E N 0.676 120.965 120.200 0.148 0.000 2.417 438 E HA 0.175 4.525 4.350 0.000 0.000 0.261 438 E C 0.129 176.919 176.600 0.318 0.000 1.000 438 E CA 0.478 56.992 56.400 0.191 0.000 0.919 438 E CB 0.324 30.167 29.700 0.239 0.000 0.955 438 E HN 0.656 nan 8.360 nan 0.000 0.455 439 T N 2.374 117.077 114.554 0.249 0.000 2.832 439 T HA 0.310 4.660 4.350 0.000 0.000 0.313 439 T C -0.416 174.547 174.700 0.438 0.000 1.035 439 T CA -0.771 61.557 62.100 0.379 0.000 0.950 439 T CB -0.126 68.978 68.868 0.392 0.000 0.984 439 T HN 0.134 nan 8.240 nan 0.000 0.486 440 F N 3.842 123.902 119.950 0.184 0.000 2.434 440 F HA 0.291 4.818 4.527 0.000 0.000 0.358 440 F C 0.078 176.078 175.800 0.334 0.000 1.136 440 F CA -1.592 56.525 58.000 0.195 0.000 1.157 440 F CB -0.052 38.969 39.000 0.034 0.000 1.167 440 F HN 0.543 nan 8.300 nan 0.000 0.539 441 Y N 3.344 123.731 120.300 0.145 0.000 2.627 441 Y HA 0.302 4.852 4.550 0.000 0.000 0.347 441 Y C 0.443 176.422 175.900 0.131 0.000 1.099 441 Y CA -0.983 57.178 58.100 0.103 0.000 1.408 441 Y CB -0.413 38.075 38.460 0.046 0.000 1.247 441 Y HN 0.191 nan 8.280 nan 0.000 0.506 442 V N 3.213 123.280 119.914 0.255 0.000 3.083 442 V HA 0.347 4.467 4.120 0.000 0.000 0.306 442 V C 0.232 176.409 176.094 0.139 0.000 1.077 442 V CA -0.379 62.051 62.300 0.217 0.000 1.073 442 V CB 1.577 33.523 31.823 0.205 0.000 1.081 442 V HN 0.598 nan 8.190 nan 0.000 0.474 443 D N -0.684 119.797 120.400 0.134 0.000 2.683 443 D HA 0.569 5.209 4.640 0.000 0.000 0.246 443 D C -0.809 175.549 176.300 0.096 0.000 1.238 443 D CA 0.071 54.131 54.000 0.099 0.000 0.759 443 D CB 2.485 43.335 40.800 0.082 0.000 1.349 443 D HN 0.925 nan 8.370 nan 0.000 0.426 444 G N -0.269 108.584 108.800 0.087 0.000 2.752 444 G HA2 0.742 4.702 3.960 0.000 0.000 0.298 444 G HA3 0.742 4.702 3.960 0.000 0.000 0.298 444 G C -1.717 173.228 174.900 0.076 0.000 1.434 444 G CA 0.204 45.353 45.100 0.082 0.000 1.004 444 G HN 0.560 nan 8.290 nan 0.000 0.560 445 A N -0.068 122.790 122.820 0.064 0.000 2.588 445 A HA 1.159 5.479 4.320 0.000 0.000 0.290 445 A C -0.541 177.070 177.584 0.044 0.000 1.136 445 A CA -0.015 52.057 52.037 0.058 0.000 0.681 445 A CB 1.437 20.477 19.000 0.066 0.000 1.282 445 A HN 2.673 nan 8.150 nan 0.000 0.421 446 A N -1.298 121.544 122.820 0.037 0.000 2.597 446 A HA 0.796 5.117 4.320 0.000 0.000 0.292 446 A C -0.677 176.920 177.584 0.020 0.000 1.057 446 A CA 0.251 52.304 52.037 0.027 0.000 0.674 446 A CB 0.123 19.139 19.000 0.027 0.000 1.278 446 A HN 2.467 nan 8.150 nan 0.000 0.416 447 N N -0.671 118.038 118.700 0.015 0.000 2.399 447 N HA 0.623 5.363 4.740 0.000 0.000 0.295 447 N C 0.870 176.386 175.510 0.010 0.000 1.048 447 N CA 0.466 53.522 53.050 0.011 0.000 0.886 447 N CB 1.365 39.857 38.487 0.007 0.000 1.185 447 N HN 1.749 nan 8.380 nan 0.000 0.487 448 R N -0.110 120.395 120.500 0.008 0.000 2.120 448 R HA 0.027 4.367 4.340 0.000 0.000 0.234 448 R C 2.390 178.694 176.300 0.006 0.000 1.123 448 R CA 2.422 58.526 56.100 0.007 0.000 0.975 448 R CB -1.766 28.537 30.300 0.005 0.000 0.866 448 R HN 1.025 nan 8.270 nan 0.000 0.446 449 E N 0.570 120.773 120.200 0.005 0.000 2.058 449 E HA -0.214 4.136 4.350 0.000 0.000 0.194 449 E C 2.290 178.894 176.600 0.006 0.000 0.997 449 E CA 2.289 58.692 56.400 0.005 0.000 0.801 449 E CB -1.248 28.453 29.700 0.003 0.000 0.746 449 E HN 0.846 nan 8.360 nan 0.000 0.450 450 T N -4.015 110.543 114.554 0.006 0.000 3.035 450 T HA 0.310 4.660 4.350 0.000 0.000 0.259 450 T C 1.961 176.667 174.700 0.009 0.000 1.078 450 T CA 2.686 64.791 62.100 0.007 0.000 1.132 450 T CB 0.105 68.978 68.868 0.007 0.000 0.900 450 T HN 1.440 nan 8.240 nan 0.000 0.480 451 K N -0.636 119.770 120.400 0.010 0.000 3.547 451 K HA -0.088 4.233 4.320 0.000 0.000 0.309 451 K C 0.184 176.793 176.600 0.015 0.000 1.324 451 K CA 1.418 57.712 56.287 0.012 0.000 0.988 451 K CB -2.579 29.928 32.500 0.011 0.000 1.261 451 K HN 0.490 nan 8.250 nan 0.000 0.444 452 L N -1.083 120.149 121.223 0.015 0.000 2.313 452 L HA 0.937 5.277 4.340 0.000 0.000 0.268 452 L C 1.032 177.913 176.870 0.019 0.000 1.010 452 L CA 0.226 55.077 54.840 0.017 0.000 0.814 452 L CB 2.019 44.087 42.059 0.014 0.000 1.304 452 L HN 0.739 nan 8.230 nan 0.000 0.441 453 G N 0.081 108.895 108.800 0.023 0.000 2.601 453 G HA2 0.526 4.486 3.960 0.000 0.000 0.291 453 G HA3 0.526 4.486 3.960 0.000 0.000 0.291 453 G C -1.918 172.999 174.900 0.028 0.000 1.456 453 G CA -0.817 44.299 45.100 0.026 0.000 0.804 453 G HN 0.573 nan 8.290 nan 0.000 0.499 454 K N -0.962 119.455 120.400 0.028 0.000 2.123 454 K HA 0.902 5.222 4.320 0.000 0.000 0.248 454 K C -0.473 176.150 176.600 0.039 0.000 0.969 454 K CA -0.660 55.643 56.287 0.027 0.000 0.882 454 K CB 2.416 34.926 32.500 0.017 0.000 1.080 454 K HN 1.296 nan 8.250 nan 0.000 0.441 455 A N 0.639 123.481 122.820 0.037 0.000 2.540 455 A HA 0.772 5.092 4.320 0.000 0.000 0.297 455 A C -0.769 176.839 177.584 0.040 0.000 1.056 455 A CA -0.159 51.912 52.037 0.056 0.000 0.700 455 A CB 1.661 20.709 19.000 0.079 0.000 1.280 455 A HN 1.131 nan 8.150 nan 0.000 0.398 456 G N 0.236 109.069 108.800 0.055 0.000 2.340 456 G HA2 0.588 4.548 3.960 0.000 0.000 0.300 456 G HA3 0.588 4.548 3.960 0.000 0.000 0.300 456 G C -0.885 174.046 174.900 0.052 0.000 1.488 456 G CA -0.051 45.052 45.100 0.005 0.000 0.878 456 G HN 1.916 nan 8.290 nan 0.000 0.618 457 Y N -1.193 119.176 120.300 0.116 0.000 2.356 457 Y HA 0.825 5.375 4.550 0.000 0.000 0.341 457 Y C 0.162 176.082 175.900 0.034 0.000 1.343 457 Y CA -1.438 56.740 58.100 0.130 0.000 1.570 457 Y CB 1.288 39.913 38.460 0.276 0.000 1.558 457 Y HN 0.637 nan 8.280 nan 0.000 0.557 458 V N 1.171 121.245 119.914 0.267 0.000 2.934 458 V HA 0.152 4.272 4.120 0.000 0.000 0.254 458 V C -0.078 175.981 176.094 -0.059 0.000 0.984 458 V CA -0.251 62.085 62.300 0.060 0.000 0.938 458 V CB 0.684 32.514 31.823 0.011 0.000 1.046 458 V HN 1.234 nan 8.190 nan 0.000 0.505 459 T N 0.473 114.909 114.554 -0.197 0.000 2.771 459 T HA 0.194 4.544 4.350 0.000 0.000 0.290 459 T C 1.395 175.916 174.700 -0.297 0.000 1.005 459 T CA 0.430 62.314 62.100 -0.360 0.000 0.944 459 T CB 0.755 69.230 68.868 -0.656 0.000 1.147 459 T HN 0.618 nan 8.240 nan 0.000 0.534 460 N N 0.279 118.821 118.700 -0.264 0.000 2.300 460 N HA -0.078 4.662 4.740 0.000 0.000 0.179 460 N C 1.347 176.769 175.510 -0.147 0.000 1.016 460 N CA 0.799 53.722 53.050 -0.212 0.000 0.876 460 N CB -0.302 38.118 38.487 -0.111 0.000 0.979 460 N HN 0.644 nan 8.380 nan 0.000 0.432 461 K N -0.325 119.993 120.400 -0.138 0.000 2.486 461 K HA 0.106 4.426 4.320 0.000 0.000 0.194 461 K C 0.816 177.361 176.600 -0.092 0.000 1.033 461 K CA 0.632 56.862 56.287 -0.096 0.000 1.004 461 K CB 0.207 32.660 32.500 -0.079 0.000 0.798 461 K HN 0.493 nan 8.250 nan 0.000 0.495 462 G N 1.695 110.425 108.800 -0.116 0.000 2.391 462 G HA2 -0.269 3.691 3.960 0.000 0.000 0.204 462 G HA3 -0.269 3.691 3.960 0.000 0.000 0.204 462 G C 0.178 175.033 174.900 -0.076 0.000 1.012 462 G CA -0.187 44.858 45.100 -0.091 0.000 0.651 462 G HN 0.302 nan 8.290 nan 0.000 0.494 463 R N 1.423 121.880 120.500 -0.071 0.000 2.644 463 R HA 0.321 4.661 4.340 0.000 0.000 0.265 463 R C 0.413 176.727 176.300 0.023 0.000 0.985 463 R CA 1.262 57.355 56.100 -0.012 0.000 1.097 463 R CB 0.087 30.387 30.300 -0.000 0.000 0.931 463 R HN 0.575 nan 8.270 nan 0.000 0.419 464 Q N 1.265 121.073 119.800 0.012 0.000 3.019 464 Q HA 0.542 4.883 4.340 0.000 0.000 0.337 464 Q C -1.330 174.429 176.000 -0.402 0.000 0.900 464 Q CA -1.085 54.643 55.803 -0.126 0.000 0.800 464 Q CB 2.297 30.967 28.738 -0.113 0.000 1.437 464 Q HN 0.567 nan 8.270 nan 0.000 0.505 465 K N -0.612 119.488 120.400 -0.500 0.000 3.076 465 K HA 0.472 4.792 4.320 0.000 0.000 0.314 465 K C -2.271 174.117 176.600 -0.354 0.000 1.113 465 K CA -0.384 55.585 56.287 -0.530 0.000 0.860 465 K CB 1.479 33.380 32.500 -0.998 0.000 1.435 465 K HN 0.337 nan 8.250 nan 0.000 0.374 466 V N 1.106 120.890 119.914 -0.216 0.000 3.022 466 V HA 0.422 4.542 4.120 0.000 0.000 0.272 466 V C -1.611 174.443 176.094 -0.066 0.000 1.584 466 V CA -0.922 61.310 62.300 -0.113 0.000 0.974 466 V CB 2.044 33.821 31.823 -0.077 0.000 1.219 466 V HN 0.487 nan 8.190 nan 0.000 0.450 467 V N 4.800 124.697 119.914 -0.027 0.000 2.733 467 V HA 0.603 4.723 4.120 0.000 0.000 0.306 467 V C -2.584 173.515 176.094 0.009 0.000 1.084 467 V CA -1.403 60.894 62.300 -0.005 0.000 0.905 467 V CB 3.146 34.977 31.823 0.013 0.000 1.010 467 V HN 0.801 nan 8.190 nan 0.000 0.424 468 P HA 0.499 nan 4.420 nan 0.000 0.297 468 P C -1.222 176.091 177.300 0.022 0.000 1.331 468 P CA -0.358 62.751 63.100 0.014 0.000 0.803 468 P CB 1.438 33.143 31.700 0.008 0.000 0.929 469 L N 2.748 123.988 121.223 0.027 0.000 2.343 469 L HA 0.355 4.696 4.340 0.000 0.000 0.275 469 L C 2.097 178.983 176.870 0.026 0.000 1.056 469 L CA -0.230 54.629 54.840 0.032 0.000 0.804 469 L CB 1.085 43.169 42.059 0.041 0.000 1.203 469 L HN 0.409 nan 8.230 nan 0.000 0.440 470 T N -1.429 113.141 114.554 0.026 0.000 2.688 470 T HA -0.098 4.252 4.350 0.000 0.000 0.237 470 T C 0.757 175.470 174.700 0.022 0.000 1.120 470 T CA 0.326 62.438 62.100 0.021 0.000 1.469 470 T CB -0.245 68.635 68.868 0.020 0.000 1.032 470 T HN 0.533 nan 8.240 nan 0.000 0.405 471 N N 2.742 121.455 118.700 0.022 0.000 2.602 471 N HA 0.292 5.032 4.740 0.000 0.000 0.238 471 N C -1.004 174.522 175.510 0.027 0.000 1.084 471 N CA -0.273 52.790 53.050 0.022 0.000 0.952 471 N CB 0.251 38.749 38.487 0.019 0.000 1.244 471 N HN 0.699 nan 8.380 nan 0.000 0.512 472 T N -1.019 113.552 114.554 0.028 0.000 2.816 472 T HA 0.450 4.800 4.350 0.000 0.000 0.299 472 T C -0.057 174.660 174.700 0.029 0.000 1.230 472 T CA -0.857 61.263 62.100 0.033 0.000 1.007 472 T CB 1.604 70.497 68.868 0.041 0.000 1.289 472 T HN 0.216 nan 8.240 nan 0.000 0.508 473 T N -0.878 113.695 114.554 0.031 0.000 2.949 473 T HA 0.447 4.797 4.350 0.000 0.000 0.287 473 T C 1.045 175.757 174.700 0.020 0.000 1.034 473 T CA -0.907 61.205 62.100 0.019 0.000 1.018 473 T CB 1.391 70.264 68.868 0.008 0.000 1.135 473 T HN 0.570 nan 8.240 nan 0.000 0.532 474 N N 0.581 119.285 118.700 0.006 0.000 2.258 474 N HA -0.187 4.553 4.740 0.000 0.000 0.187 474 N C 1.770 177.284 175.510 0.008 0.000 1.012 474 N CA 1.980 55.036 53.050 0.011 0.000 0.870 474 N CB -0.073 38.416 38.487 0.004 0.000 0.977 474 N HN 0.864 nan 8.380 nan 0.000 0.434 475 Q N -0.468 119.312 119.800 -0.033 0.000 2.259 475 Q HA 0.071 4.411 4.340 0.000 0.000 0.201 475 Q C 1.907 177.979 176.000 0.119 0.000 0.938 475 Q CA 0.471 56.247 55.803 -0.045 0.000 0.872 475 Q CB -0.230 28.265 28.738 -0.405 0.000 0.971 475 Q HN 0.052 nan 8.270 nan 0.000 0.494 476 K N 1.244 121.704 120.400 0.099 0.000 2.283 476 K HA -0.104 4.216 4.320 0.000 0.000 0.202 476 K C 1.969 178.636 176.600 0.111 0.000 1.048 476 K CA 1.714 58.078 56.287 0.129 0.000 0.948 476 K CB 0.017 32.574 32.500 0.094 0.000 0.742 476 K HN 0.476 nan 8.250 nan 0.000 0.458 477 T N -1.427 113.182 114.554 0.092 0.000 2.857 477 T HA -0.041 4.309 4.350 0.000 0.000 0.266 477 T C 1.679 176.444 174.700 0.109 0.000 1.048 477 T CA 0.589 62.742 62.100 0.089 0.000 1.139 477 T CB -0.110 68.800 68.868 0.070 0.000 0.874 477 T HN 0.082 nan 8.240 nan 0.000 0.455 478 E N 0.935 121.208 120.200 0.122 0.000 2.268 478 E HA 0.054 4.404 4.350 0.000 0.000 0.195 478 E C 2.020 178.711 176.600 0.150 0.000 0.995 478 E CA 0.476 56.960 56.400 0.140 0.000 0.836 478 E CB -0.209 29.588 29.700 0.161 0.000 0.763 478 E HN 0.565 nan 8.360 nan 0.000 0.491 479 L N -0.228 121.087 121.223 0.154 0.000 2.102 479 L HA -0.118 4.222 4.340 0.000 0.000 0.202 479 L C 2.600 179.543 176.870 0.122 0.000 1.076 479 L CA 0.660 55.573 54.840 0.122 0.000 0.761 479 L CB -0.252 41.873 42.059 0.111 0.000 0.921 479 L HN 0.046 nan 8.230 nan 0.000 0.444 480 Q N 0.483 120.360 119.800 0.130 0.000 2.197 480 Q HA -0.219 4.121 4.340 0.000 0.000 0.207 480 Q C 2.122 178.246 176.000 0.208 0.000 0.984 480 Q CA 2.059 57.962 55.803 0.167 0.000 0.869 480 Q CB -0.198 28.623 28.738 0.138 0.000 0.906 480 Q HN 0.463 nan 8.270 nan 0.000 0.426 481 A N 0.013 122.935 122.820 0.169 0.000 1.902 481 A HA -0.135 4.185 4.320 0.000 0.000 0.217 481 A C 2.005 179.702 177.584 0.189 0.000 1.181 481 A CA 1.541 53.686 52.037 0.180 0.000 0.623 481 A CB -0.692 18.402 19.000 0.158 0.000 0.818 481 A HN 0.495 nan 8.150 nan 0.000 0.443 482 I N -1.955 118.708 120.570 0.155 0.000 2.676 482 I HA -0.185 3.985 4.170 0.000 0.000 0.259 482 I C 2.385 178.571 176.117 0.116 0.000 1.194 482 I CA 1.125 62.490 61.300 0.108 0.000 1.473 482 I CB -0.408 37.639 38.000 0.077 0.000 1.096 482 I HN 0.471 nan 8.210 nan 0.000 0.443 483 Y N 1.972 122.279 120.300 0.011 0.000 2.163 483 Y HA -0.146 4.404 4.550 0.000 0.000 0.288 483 Y C 2.213 178.113 175.900 0.001 0.000 1.136 483 Y CA 1.266 59.359 58.100 -0.010 0.000 1.147 483 Y CB -0.483 37.982 38.460 0.009 0.000 0.987 483 Y HN -0.001 nan 8.280 nan 0.000 0.509 484 L N -0.104 121.138 121.223 0.033 0.000 1.990 484 L HA -0.296 4.044 4.340 0.000 0.000 0.213 484 L C 2.807 179.657 176.870 -0.032 0.000 1.072 484 L CA 1.634 56.492 54.840 0.029 0.000 0.755 484 L CB -1.091 41.135 42.059 0.277 0.000 0.889 484 L HN 0.316 nan 8.230 nan 0.000 0.432 485 A N -0.206 122.595 122.820 -0.030 0.000 1.892 485 A HA -0.229 4.091 4.320 0.000 0.000 0.218 485 A C 2.526 179.729 177.584 -0.636 0.000 1.188 485 A CA 2.628 54.405 52.037 -0.435 0.000 0.631 485 A CB -1.407 17.423 19.000 -0.284 0.000 0.822 485 A HN 0.326 nan 8.150 nan 0.000 0.447 486 L N 0.445 121.463 121.223 -0.342 0.000 2.012 486 L HA -0.234 4.106 4.340 0.000 0.000 0.210 486 L C 2.687 179.390 176.870 -0.278 0.000 1.073 486 L CA 2.904 57.575 54.840 -0.282 0.000 0.748 486 L CB -2.106 39.888 42.059 -0.107 0.000 0.891 486 L HN 0.839 nan 8.230 nan 0.000 0.431 487 Q N -0.984 118.632 119.800 -0.307 0.000 1.969 487 Q HA -0.142 4.198 4.340 0.000 0.000 0.198 487 Q C 0.333 176.214 176.000 -0.198 0.000 0.978 487 Q CA 1.163 56.801 55.803 -0.275 0.000 0.830 487 Q CB -0.747 27.734 28.738 -0.427 0.000 0.896 487 Q HN 0.679 nan 8.270 nan 0.000 0.431 488 D N 2.430 122.726 120.400 -0.174 0.000 2.662 488 D HA 0.117 4.757 4.640 0.000 0.000 0.228 488 D C -0.532 175.702 176.300 -0.110 0.000 1.093 488 D CA 0.415 54.371 54.000 -0.072 0.000 1.075 488 D CB -0.083 40.761 40.800 0.073 0.000 1.122 488 D HN 0.321 nan 8.370 nan 0.000 0.475 489 S N -1.879 113.739 115.700 -0.136 0.000 2.567 489 S HA 0.610 5.080 4.470 0.000 0.000 0.270 489 S C 0.039 174.598 174.600 -0.068 0.000 1.152 489 S CA -1.204 56.923 58.200 -0.122 0.000 0.835 489 S CB 1.437 64.299 63.200 -0.564 0.000 1.115 489 S HN 0.145 nan 8.310 nan 0.000 0.459 490 G N 0.310 109.108 108.800 -0.003 0.000 2.467 490 G HA2 0.465 4.425 3.960 0.000 0.000 0.257 490 G HA3 0.465 4.425 3.960 0.000 0.000 0.257 490 G C 0.818 175.704 174.900 -0.024 0.000 1.227 490 G CA -0.995 44.106 45.100 0.001 0.000 0.835 490 G HN 0.859 nan 8.290 nan 0.000 0.556 491 L N 0.102 121.314 121.223 -0.017 0.000 2.211 491 L HA -0.124 4.216 4.340 0.000 0.000 0.216 491 L C 1.049 177.914 176.870 -0.007 0.000 1.092 491 L CA 1.340 56.170 54.840 -0.017 0.000 0.767 491 L CB -0.300 41.757 42.059 -0.003 0.000 0.894 491 L HN 0.505 nan 8.230 nan 0.000 0.437 492 E N 0.320 120.525 120.200 0.007 0.000 2.101 492 E HA 0.394 4.744 4.350 0.000 0.000 0.260 492 E C -0.969 175.651 176.600 0.032 0.000 0.897 492 E CA -0.143 56.271 56.400 0.024 0.000 0.744 492 E CB 2.381 32.100 29.700 0.033 0.000 1.140 492 E HN -0.056 nan 8.360 nan 0.000 0.419 493 V N 3.091 123.016 119.914 0.019 0.000 2.962 493 V HA 0.481 4.601 4.120 0.000 0.000 0.313 493 V C -1.504 174.635 176.094 0.076 0.000 1.099 493 V CA -0.733 61.582 62.300 0.024 0.000 0.971 493 V CB 2.406 34.140 31.823 -0.148 0.000 1.028 493 V HN 0.487 nan 8.190 nan 0.000 0.430 494 N N 4.001 122.794 118.700 0.154 0.000 2.361 494 N HA 0.788 5.528 4.740 0.000 0.000 0.302 494 N C -1.194 174.424 175.510 0.180 0.000 1.074 494 N CA -0.217 52.961 53.050 0.213 0.000 0.850 494 N CB 1.733 40.384 38.487 0.274 0.000 1.228 494 N HN 0.601 nan 8.380 nan 0.000 0.491 495 I N 0.426 121.054 120.570 0.097 0.000 2.785 495 I HA 0.536 4.706 4.170 0.000 0.000 0.302 495 I C -0.625 175.489 176.117 -0.004 0.000 1.069 495 I CA -0.896 60.444 61.300 0.067 0.000 1.045 495 I CB 2.162 40.160 38.000 -0.005 0.000 1.236 495 I HN 0.082 nan 8.210 nan 0.000 0.429 496 V N 2.577 122.480 119.914 -0.017 0.000 2.709 496 V HA 0.810 4.930 4.120 0.000 0.000 0.308 496 V C -0.627 175.417 176.094 -0.084 0.000 1.062 496 V CA -0.364 61.850 62.300 -0.144 0.000 0.901 496 V CB 2.363 33.929 31.823 -0.428 0.000 1.003 496 V HN 0.942 nan 8.190 nan 0.000 0.425 497 T N -0.635 113.857 114.554 -0.103 0.000 2.864 497 T HA 0.454 4.804 4.350 0.000 0.000 0.299 497 T C -0.172 174.381 174.700 -0.245 0.000 1.166 497 T CA -0.419 61.646 62.100 -0.058 0.000 1.007 497 T CB 2.099 71.025 68.868 0.097 0.000 1.219 497 T HN 0.675 nan 8.240 nan 0.000 0.506 498 D N -0.855 119.453 120.400 -0.153 0.000 2.407 498 D HA 0.095 4.735 4.640 0.000 0.000 0.208 498 D C 0.577 177.001 176.300 0.207 0.000 1.083 498 D CA -0.202 53.637 54.000 -0.268 0.000 0.844 498 D CB 0.155 40.819 40.800 -0.227 0.000 0.967 498 D HN 0.418 nan 8.370 nan 0.000 0.506 499 S N 0.580 116.489 115.700 0.348 0.000 2.416 499 S HA 0.102 4.572 4.470 0.000 0.000 0.287 499 S C 0.967 175.849 174.600 0.470 0.000 1.139 499 S CA -0.462 57.978 58.200 0.401 0.000 1.058 499 S CB 1.420 64.792 63.200 0.287 0.000 0.967 499 S HN 0.166 nan 8.310 nan 0.000 0.495 500 Q N 4.215 124.194 119.800 0.297 0.000 2.046 500 Q HA -0.142 4.198 4.340 0.000 0.000 0.200 500 Q C 1.486 177.460 176.000 -0.043 0.000 0.975 500 Q CA 1.739 57.414 55.803 -0.212 0.000 0.836 500 Q CB -0.309 28.206 28.738 -0.372 0.000 0.896 500 Q HN 1.005 nan 8.270 nan 0.000 0.428 501 Y N 0.460 120.729 120.300 -0.052 0.000 2.062 501 Y HA -0.375 4.176 4.550 0.000 0.000 0.276 501 Y C 1.944 177.828 175.900 -0.026 0.000 1.189 501 Y CA 2.276 60.358 58.100 -0.030 0.000 1.130 501 Y CB -0.681 37.786 38.460 0.013 0.000 0.959 501 Y HN 0.186 nan 8.280 nan 0.000 0.499 502 A N 0.352 123.177 122.820 0.009 0.000 1.873 502 A HA -0.148 4.172 4.320 0.000 0.000 0.215 502 A C 2.247 179.774 177.584 -0.096 0.000 1.186 502 A CA 1.512 53.466 52.037 -0.137 0.000 0.616 502 A CB -1.327 17.723 19.000 0.084 0.000 0.823 502 A HN 0.664 nan 8.150 nan 0.000 0.442 503 L N 0.226 121.443 121.223 -0.010 0.000 2.043 503 L HA -0.126 4.214 4.340 0.000 0.000 0.212 503 L C 2.264 179.110 176.870 -0.039 0.000 1.075 503 L CA 2.591 57.425 54.840 -0.010 0.000 0.752 503 L CB -0.864 41.175 42.059 -0.034 0.000 0.891 503 L HN 0.285 nan 8.230 nan 0.000 0.432 504 G N -0.204 108.536 108.800 -0.100 0.000 2.414 504 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 504 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 504 G C 1.580 176.520 174.900 0.067 0.000 1.188 504 G CA 0.999 46.077 45.100 -0.038 0.000 0.783 504 G HN 0.500 nan 8.290 nan 0.000 0.537 505 I N 1.184 121.685 120.570 -0.114 0.000 2.300 505 I HA -0.206 3.964 4.170 0.000 0.000 0.252 505 I C 2.289 178.395 176.117 -0.019 0.000 1.119 505 I CA 0.764 61.956 61.300 -0.179 0.000 1.384 505 I CB -0.147 37.532 38.000 -0.536 0.000 1.062 505 I HN 0.154 nan 8.210 nan 0.000 0.426 506 I N -0.531 120.056 120.570 0.028 0.000 2.585 506 I HA -0.112 4.058 4.170 0.000 0.000 0.254 506 I C 2.438 178.685 176.117 0.215 0.000 1.129 506 I CA 0.931 62.301 61.300 0.116 0.000 1.455 506 I CB -1.440 36.605 38.000 0.074 0.000 1.111 506 I HN 0.286 nan 8.210 nan 0.000 0.433 507 Q N 1.326 121.264 119.800 0.230 0.000 2.152 507 Q HA -0.119 4.221 4.340 0.000 0.000 0.206 507 Q C 2.154 178.362 176.000 0.346 0.000 0.985 507 Q CA 1.817 57.824 55.803 0.339 0.000 0.863 507 Q CB -0.199 28.808 28.738 0.449 0.000 0.904 507 Q HN 0.544 nan 8.270 nan 0.000 0.422 508 A N 0.428 123.467 122.820 0.366 0.000 2.239 508 A HA -0.077 4.243 4.320 0.000 0.000 0.209 508 A C 0.340 177.998 177.584 0.124 0.000 1.171 508 A CA 0.124 52.287 52.037 0.210 0.000 0.768 508 A CB -0.169 19.030 19.000 0.333 0.000 0.790 508 A HN 0.442 nan 8.150 nan 0.000 0.478 509 Q N -1.757 118.115 119.800 0.119 0.000 2.447 509 Q HA -0.149 4.191 4.340 0.000 0.000 0.348 509 Q C -2.318 173.636 176.000 -0.078 0.000 1.421 509 Q CA 0.216 55.981 55.803 -0.064 0.000 0.978 509 Q CB -1.768 26.773 28.738 -0.329 0.000 1.191 509 Q HN 0.444 nan 8.270 nan 0.000 0.371 510 P HA -0.047 nan 4.420 nan 0.000 0.271 510 P C 0.409 177.829 177.300 0.201 0.000 1.216 510 P CA 0.242 63.422 63.100 0.132 0.000 0.776 510 P CB 0.695 32.496 31.700 0.168 0.000 0.881 511 D N 2.383 122.892 120.400 0.181 0.000 2.149 511 D HA 0.031 4.671 4.640 0.000 0.000 0.206 511 D C 0.743 177.147 176.300 0.173 0.000 0.967 511 D CA 1.379 55.562 54.000 0.306 0.000 0.848 511 D CB 0.114 41.108 40.800 0.322 0.000 0.998 511 D HN 0.299 nan 8.370 nan 0.000 0.474 512 K N -0.982 119.495 120.400 0.128 0.000 2.137 512 K HA 0.773 5.093 4.320 0.000 0.000 0.251 512 K C -0.493 176.158 176.600 0.086 0.000 1.048 512 K CA -0.251 56.080 56.287 0.073 0.000 0.873 512 K CB 1.403 33.935 32.500 0.054 0.000 1.442 512 K HN 0.143 nan 8.250 nan 0.000 0.467 513 S N -3.089 112.649 115.700 0.063 0.000 2.643 513 S HA 0.500 4.970 4.470 0.000 0.000 0.266 513 S C 0.865 175.491 174.600 0.043 0.000 1.130 513 S CA 1.122 59.368 58.200 0.078 0.000 0.817 513 S CB 0.709 63.978 63.200 0.116 0.000 1.107 513 S HN 1.416 nan 8.310 nan 0.000 0.471 514 E N 0.613 120.834 120.200 0.036 0.000 2.075 514 E HA 0.233 4.583 4.350 0.000 0.000 0.190 514 E C 0.963 177.576 176.600 0.022 0.000 0.969 514 E CA 1.027 57.436 56.400 0.015 0.000 0.815 514 E CB -0.699 28.998 29.700 -0.006 0.000 0.776 514 E HN 1.216 nan 8.360 nan 0.000 0.457 515 S N 0.345 116.072 115.700 0.044 0.000 2.448 515 S HA 0.204 4.674 4.470 0.000 0.000 0.279 515 S C 0.885 175.495 174.600 0.016 0.000 1.195 515 S CA 0.294 58.519 58.200 0.041 0.000 1.051 515 S CB 1.456 64.703 63.200 0.077 0.000 0.948 515 S HN 0.476 nan 8.310 nan 0.000 0.493 516 E N 1.577 121.773 120.200 -0.008 0.000 2.164 516 E HA -0.261 4.089 4.350 0.000 0.000 0.206 516 E C 1.627 178.175 176.600 -0.087 0.000 1.032 516 E CA 1.621 57.997 56.400 -0.040 0.000 0.832 516 E CB -0.172 29.506 29.700 -0.037 0.000 0.742 516 E HN 0.773 nan 8.360 nan 0.000 0.460 517 L N 0.316 121.486 121.223 -0.088 0.000 2.013 517 L HA -0.197 4.143 4.340 0.000 0.000 0.212 517 L C 2.330 179.089 176.870 -0.185 0.000 1.073 517 L CA 1.543 56.283 54.840 -0.166 0.000 0.753 517 L CB -0.675 41.332 42.059 -0.087 0.000 0.890 517 L HN 0.072 nan 8.230 nan 0.000 0.432 518 V N 0.135 120.000 119.914 -0.082 0.000 2.295 518 V HA -0.299 3.821 4.120 0.000 0.000 0.246 518 V C 2.363 178.410 176.094 -0.078 0.000 1.049 518 V CA 1.997 64.260 62.300 -0.061 0.000 1.024 518 V CB -0.971 30.861 31.823 0.015 0.000 0.648 518 V HN 0.540 nan 8.190 nan 0.000 0.447 519 N N 0.176 118.836 118.700 -0.066 0.000 2.094 519 N HA -0.278 4.463 4.740 0.000 0.000 0.191 519 N C 1.940 177.376 175.510 -0.124 0.000 1.023 519 N CA 1.846 54.852 53.050 -0.072 0.000 0.857 519 N CB -0.223 38.228 38.487 -0.061 0.000 1.013 519 N HN 0.630 nan 8.380 nan 0.000 0.426 520 Q N 0.661 120.339 119.800 -0.203 0.000 2.084 520 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 520 Q C 2.249 178.114 176.000 -0.224 0.000 0.978 520 Q CA 1.067 56.695 55.803 -0.292 0.000 0.844 520 Q CB -0.115 28.231 28.738 -0.652 0.000 0.898 520 Q HN 0.465 nan 8.270 nan 0.000 0.426 521 I N 0.523 120.952 120.570 -0.235 0.000 2.315 521 I HA -0.244 3.926 4.170 0.000 0.000 0.248 521 I C 2.034 178.073 176.117 -0.129 0.000 1.117 521 I CA 0.577 61.818 61.300 -0.098 0.000 1.404 521 I CB -0.383 37.565 38.000 -0.088 0.000 1.071 521 I HN 0.214 nan 8.210 nan 0.000 0.419 522 I N 1.257 121.746 120.570 -0.134 0.000 2.163 522 I HA -0.270 3.900 4.170 0.000 0.000 0.243 522 I C 2.481 178.488 176.117 -0.182 0.000 1.085 522 I CA 1.804 63.008 61.300 -0.159 0.000 1.347 522 I CB -1.387 36.589 38.000 -0.040 0.000 1.044 522 I HN 0.357 nan 8.210 nan 0.000 0.408 523 E N 0.561 120.684 120.200 -0.129 0.000 2.086 523 E HA -0.267 4.083 4.350 0.000 0.000 0.200 523 E C 2.173 178.719 176.600 -0.090 0.000 1.012 523 E CA 1.275 57.609 56.400 -0.109 0.000 0.812 523 E CB -0.183 29.477 29.700 -0.066 0.000 0.743 523 E HN 0.559 nan 8.360 nan 0.000 0.453 524 Q N 0.544 120.306 119.800 -0.064 0.000 2.020 524 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 524 Q C 2.545 178.472 176.000 -0.123 0.000 0.982 524 Q CA 1.140 56.909 55.803 -0.057 0.000 0.838 524 Q CB -0.510 28.223 28.738 -0.008 0.000 0.899 524 Q HN 0.355 nan 8.270 nan 0.000 0.423 525 L N 0.494 121.577 121.223 -0.233 0.000 2.013 525 L HA -0.216 4.124 4.340 0.000 0.000 0.212 525 L C 2.482 179.235 176.870 -0.195 0.000 1.073 525 L CA 1.183 55.807 54.840 -0.361 0.000 0.753 525 L CB -0.604 40.889 42.059 -0.943 0.000 0.890 525 L HN 0.159 nan 8.230 nan 0.000 0.432 526 I N 0.058 120.550 120.570 -0.131 0.000 2.361 526 I HA -0.284 3.886 4.170 0.000 0.000 0.251 526 I C 3.003 179.135 176.117 0.025 0.000 1.133 526 I CA 1.541 62.868 61.300 0.045 0.000 1.413 526 I CB -0.689 37.306 38.000 -0.009 0.000 1.073 526 I HN 0.261 nan 8.210 nan 0.000 0.424 527 K N 0.943 121.328 120.400 -0.026 0.000 2.243 527 K HA 0.023 4.343 4.320 0.000 0.000 0.201 527 K C 1.204 177.799 176.600 -0.007 0.000 1.051 527 K CA 0.719 56.997 56.287 -0.015 0.000 0.970 527 K CB -0.287 32.195 32.500 -0.030 0.000 0.755 527 K HN 0.099 nan 8.250 nan 0.000 0.465 528 K N 1.070 121.458 120.400 -0.020 0.000 2.138 528 K HA 0.168 4.488 4.320 0.000 0.000 0.251 528 K C 0.581 177.195 176.600 0.023 0.000 1.015 528 K CA -0.287 55.993 56.287 -0.012 0.000 0.917 528 K CB 1.131 33.608 32.500 -0.038 0.000 1.021 528 K HN 0.232 nan 8.250 nan 0.000 0.485 529 E N 1.623 121.838 120.200 0.025 0.000 2.035 529 E HA 0.011 4.361 4.350 0.000 0.000 0.191 529 E C -0.206 176.427 176.600 0.055 0.000 0.966 529 E CA 1.075 57.499 56.400 0.041 0.000 0.823 529 E CB 0.213 29.932 29.700 0.032 0.000 0.791 529 E HN 0.365 nan 8.360 nan 0.000 0.459 530 K N 1.315 121.746 120.400 0.051 0.000 2.559 530 K HA 0.437 4.757 4.320 0.000 0.000 0.249 530 K C -1.043 175.604 176.600 0.078 0.000 0.958 530 K CA -0.284 56.045 56.287 0.069 0.000 0.901 530 K CB 2.505 35.041 32.500 0.060 0.000 1.124 530 K HN -0.144 nan 8.250 nan 0.000 0.437 531 V N 2.763 122.734 119.914 0.096 0.000 2.630 531 V HA 0.368 4.488 4.120 0.000 0.000 0.305 531 V C -1.054 175.149 176.094 0.183 0.000 1.046 531 V CA -0.899 61.458 62.300 0.095 0.000 0.934 531 V CB 1.260 33.107 31.823 0.041 0.000 1.003 531 V HN 0.638 nan 8.190 nan 0.000 0.451 532 Y N 4.930 125.251 120.300 0.036 0.000 2.333 532 Y HA 0.640 5.190 4.550 0.000 0.000 0.324 532 Y C -1.130 174.801 175.900 0.052 0.000 1.033 532 Y CA -1.072 57.059 58.100 0.052 0.000 1.224 532 Y CB 1.556 40.046 38.460 0.050 0.000 1.120 532 Y HN 0.585 nan 8.280 nan 0.000 0.457 533 L N 6.409 127.376 121.223 -0.427 0.000 2.257 533 L HA 0.880 5.220 4.340 0.000 0.000 0.290 533 L C -0.480 176.061 176.870 -0.549 0.000 1.044 533 L CA -0.112 54.518 54.840 -0.351 0.000 0.810 533 L CB 0.215 42.199 42.059 -0.126 0.000 1.193 533 L HN 0.720 nan 8.230 nan 0.000 0.425 534 A N 4.393 126.956 122.820 -0.429 0.000 2.352 534 A HA 0.814 5.135 4.320 0.000 0.000 0.299 534 A C -1.713 175.884 177.584 0.021 0.000 1.160 534 A CA -0.548 51.333 52.037 -0.260 0.000 0.933 534 A CB 0.689 19.598 19.000 -0.152 0.000 1.387 534 A HN 0.803 nan 8.150 nan 0.000 0.487 535 W N -0.880 120.348 121.300 -0.120 0.000 3.256 535 W HA 0.561 5.221 4.660 0.000 0.000 0.324 535 W C -1.862 174.617 176.519 -0.067 0.000 1.196 535 W CA -0.231 57.062 57.345 -0.088 0.000 1.206 535 W CB 1.876 31.291 29.460 -0.074 0.000 1.385 535 W HN 0.619 nan 8.180 nan 0.000 0.522 536 V N 4.936 124.176 119.914 -1.124 0.000 3.012 536 V HA 0.553 4.673 4.120 0.000 0.000 0.307 536 V C -2.079 173.096 176.094 -1.531 0.000 1.166 536 V CA -2.174 59.540 62.300 -0.977 0.000 0.974 536 V CB 1.844 33.365 31.823 -0.503 0.000 1.040 536 V HN 0.477 nan 8.190 nan 0.000 0.428 537 P HA 0.144 nan 4.420 nan 0.000 0.271 537 P C 0.328 177.372 177.300 -0.426 0.000 1.238 537 P CA 0.461 63.163 63.100 -0.664 0.000 0.794 537 P CB 0.907 32.456 31.700 -0.250 0.000 0.959 538 A N 1.354 124.000 122.820 -0.289 0.000 1.865 538 A HA -0.064 4.256 4.320 0.000 0.000 0.216 538 A C 1.489 178.928 177.584 -0.241 0.000 1.315 538 A CA 0.925 52.765 52.037 -0.329 0.000 0.605 538 A CB -1.754 16.932 19.000 -0.524 0.000 0.984 538 A HN 0.709 nan 8.150 nan 0.000 0.470 539 H N 0.617 119.677 119.070 -0.017 0.000 2.708 539 H HA 0.217 4.773 4.556 0.000 0.000 0.309 539 H C 0.056 175.377 175.328 -0.011 0.000 1.084 539 H CA 0.071 56.113 56.048 -0.009 0.000 1.165 539 H CB -0.245 29.519 29.762 0.003 0.000 1.388 539 H HN 0.491 nan 8.280 nan 0.000 0.553 540 K N -1.509 118.922 120.400 0.053 0.000 2.197 540 K HA 0.419 4.739 4.320 0.000 0.000 0.247 540 K C 0.773 177.379 176.600 0.010 0.000 1.077 540 K CA -1.099 55.206 56.287 0.031 0.000 0.882 540 K CB 0.470 32.981 32.500 0.017 0.000 1.396 540 K HN -0.003 nan 8.250 nan 0.000 0.482 541 G N 0.252 109.056 108.800 0.008 0.000 3.307 541 G HA2 0.088 4.048 3.960 0.000 0.000 0.200 541 G HA3 0.088 4.048 3.960 0.000 0.000 0.200 541 G C 0.529 175.428 174.900 -0.002 0.000 1.148 541 G CA 0.633 45.737 45.100 0.006 0.000 1.387 541 G HN 0.587 nan 8.290 nan 0.000 0.527 542 I N -0.109 120.451 120.570 -0.017 0.000 2.529 542 I HA 0.715 4.885 4.170 0.000 0.000 0.284 542 I C 1.862 177.996 176.117 0.030 0.000 1.082 542 I CA -0.099 61.183 61.300 -0.031 0.000 1.406 542 I CB 0.044 37.984 38.000 -0.099 0.000 1.405 542 I HN 0.270 nan 8.210 nan 0.000 0.548 543 G N 3.992 112.839 108.800 0.079 0.000 2.839 543 G HA2 -0.246 3.714 3.960 0.000 0.000 0.221 543 G HA3 -0.246 3.714 3.960 0.000 0.000 0.221 543 G C 1.581 176.600 174.900 0.198 0.000 1.271 543 G CA 1.621 46.829 45.100 0.180 0.000 0.789 543 G HN 1.742 nan 8.290 nan 0.000 0.659 544 G N 0.300 109.327 108.800 0.378 0.000 2.430 544 G HA2 -0.099 3.861 3.960 0.000 0.000 0.216 544 G HA3 -0.099 3.861 3.960 0.000 0.000 0.216 544 G C 1.517 176.496 174.900 0.132 0.000 1.146 544 G CA 0.803 46.066 45.100 0.271 0.000 0.793 544 G HN 0.579 nan 8.290 nan 0.000 0.537 545 N N 0.330 119.083 118.700 0.090 0.000 2.626 545 N HA 0.060 4.801 4.740 0.000 0.000 0.193 545 N C 1.627 177.166 175.510 0.048 0.000 1.213 545 N CA 0.315 53.392 53.050 0.045 0.000 0.914 545 N CB 0.215 38.694 38.487 -0.014 0.000 0.994 545 N HN 0.432 nan 8.380 nan 0.000 0.447 546 E N -0.010 120.219 120.200 0.049 0.000 2.162 546 E HA 0.001 4.351 4.350 0.000 0.000 0.193 546 E C 1.323 177.942 176.600 0.031 0.000 0.953 546 E CA 0.506 56.929 56.400 0.038 0.000 0.849 546 E CB 0.309 30.027 29.700 0.030 0.000 0.810 546 E HN 0.223 nan 8.360 nan 0.000 0.470 547 Q N -0.236 119.582 119.800 0.031 0.000 2.250 547 Q HA -0.027 4.314 4.340 0.000 0.000 0.200 547 Q C 1.959 177.971 176.000 0.021 0.000 0.941 547 Q CA 0.766 56.580 55.803 0.017 0.000 0.872 547 Q CB 0.570 29.310 28.738 0.003 0.000 0.965 547 Q HN 0.093 nan 8.270 nan 0.000 0.480 548 V N -0.308 119.629 119.914 0.038 0.000 2.436 548 V HA 0.024 4.144 4.120 0.000 0.000 0.240 548 V C 1.380 177.501 176.094 0.045 0.000 1.040 548 V CA 1.580 63.904 62.300 0.040 0.000 1.052 548 V CB -1.060 30.799 31.823 0.061 0.000 0.707 548 V HN 0.376 nan 8.190 nan 0.000 0.469 549 D N 1.220 121.655 120.400 0.058 0.000 2.841 549 D HA 0.427 5.067 4.640 0.000 0.000 0.244 549 D C 0.583 176.922 176.300 0.065 0.000 1.228 549 D CA 0.715 54.761 54.000 0.077 0.000 0.872 549 D CB -0.963 39.899 40.800 0.104 0.000 1.082 549 D HN 0.670 nan 8.370 nan 0.000 0.457 550 K N -0.293 120.130 120.400 0.037 0.000 2.270 550 K HA 0.793 5.113 4.320 0.000 0.000 0.276 550 K C 0.916 177.519 176.600 0.006 0.000 1.023 550 K CA 0.125 56.423 56.287 0.019 0.000 0.955 550 K CB -0.037 32.469 32.500 0.011 0.000 0.975 550 K HN 1.429 nan 8.250 nan 0.000 0.471 551 L N -0.111 121.106 121.223 -0.011 0.000 2.517 551 L HA 0.445 4.785 4.340 0.000 0.000 0.294 551 L C 2.168 179.027 176.870 -0.019 0.000 1.264 551 L CA 1.160 55.983 54.840 -0.028 0.000 0.839 551 L CB -1.626 40.412 42.059 -0.036 0.000 1.098 551 L HN 2.505 nan 8.230 nan 0.000 0.525 552 V N 1.009 120.909 119.914 -0.024 0.000 4.349 552 V HA -0.155 3.965 4.120 0.000 0.000 0.247 552 V C 1.081 177.171 176.094 -0.008 0.000 0.442 552 V CA 1.475 63.765 62.300 -0.016 0.000 0.865 552 V CB -2.523 29.292 31.823 -0.013 0.000 0.887 552 V HN 2.562 nan 8.190 nan 0.000 1.302 553 S N -0.224 115.473 115.700 -0.004 0.000 2.811 553 S HA 0.666 5.136 4.470 0.000 0.000 0.325 553 S C 0.302 174.907 174.600 0.008 0.000 1.224 553 S CA 0.958 59.162 58.200 0.006 0.000 1.125 553 S CB 0.725 63.935 63.200 0.018 0.000 0.867 553 S HN 2.606 nan 8.310 nan 0.000 0.512 554 A N 0.000 122.824 122.820 0.007 0.000 2.254 554 A HA 0.000 4.320 4.320 0.000 0.000 0.244 554 A CA 0.000 52.041 52.037 0.007 0.000 0.836 554 A CB 0.000 19.002 19.000 0.004 0.000 0.831 554 A HN 0.000 nan 8.150 nan 0.000 0.486