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 3dtp_1_F DATA FIRST_RESID 1 DATA SEQUENCE MGDDEKKEKK KKSKKKAEEE GGDAPAAPPA PKPPSQKRRA QRSGSNVFAM DATA SEQUENCE FTQHQVQEFK EAFQLIDQDK DGFISKNDIR ATFDSLGRLC TEQELDSMVA DATA SEQUENCE EAPGPINFTM FLTIFGDRIA GTDEEDVIVN AFNLFDEGDG KCKEETLKRS DATA SEQUENCE LTTWGEKFSQ DEVDQALSEA PIDGNGLIDI KKFAQILTKG AKEEGA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 G N 1.574 110.372 108.800 -0.003 0.000 2.412 2 G HA2 -0.490 nan 3.960 nan 0.000 0.252 2 G HA3 -0.490 nan 3.960 nan 0.000 0.252 2 G C 0.253 175.149 174.900 -0.007 0.000 1.038 2 G CA 1.731 46.828 45.100 -0.005 0.000 0.628 2 G HN 0.659 9.160 8.290 -0.002 -0.211 0.531 3 D N 0.807 121.203 120.400 -0.007 0.000 2.397 3 D HA -0.246 nan 4.640 nan 0.000 0.219 3 D C -0.112 176.185 176.300 -0.005 0.000 0.975 3 D CA 2.582 56.578 54.000 -0.007 0.000 0.940 3 D CB -0.620 40.177 40.800 -0.006 0.000 0.884 3 D HN -0.113 8.205 8.370 -0.006 0.048 0.505 4 D N -1.134 119.264 120.400 -0.003 0.000 2.146 4 D HA -0.161 nan 4.640 nan 0.000 0.209 4 D C 1.890 178.188 176.300 -0.003 0.000 0.973 4 D CA 2.059 56.058 54.000 -0.001 0.000 0.860 4 D CB -0.134 40.666 40.800 0.001 0.000 1.015 4 D HN -0.190 8.227 8.370 -0.003 -0.049 0.465 5 E N 0.457 120.653 120.200 -0.005 0.000 2.136 5 E HA -0.325 nan 4.350 nan 0.000 0.202 5 E C 2.210 178.802 176.600 -0.013 0.000 1.019 5 E CA 3.213 59.608 56.400 -0.009 0.000 0.819 5 E CB -0.297 29.397 29.700 -0.010 0.000 0.739 5 E HN 0.343 8.701 8.360 -0.004 0.000 0.458 6 K N -4.098 116.295 120.400 -0.012 0.000 2.487 6 K HA -0.102 nan 4.320 nan 0.000 0.192 6 K C 1.351 177.944 176.600 -0.013 0.000 1.027 6 K CA 0.956 57.234 56.287 -0.015 0.000 1.054 6 K CB 0.026 32.517 32.500 -0.015 0.000 0.824 6 K HN 0.025 8.093 8.250 -0.010 0.176 0.510 7 K N 0.226 120.621 120.400 -0.008 0.000 2.168 7 K HA -0.189 nan 4.320 nan 0.000 0.201 7 K C 2.094 178.691 176.600 -0.005 0.000 1.049 7 K CA 3.185 59.469 56.287 -0.005 0.000 0.974 7 K CB 0.348 32.847 32.500 -0.001 0.000 0.792 7 K HN -0.086 7.950 8.250 -0.007 0.210 0.463 8 E N -0.101 120.096 120.200 -0.005 0.000 2.209 8 E HA -0.320 nan 4.350 nan 0.000 0.196 8 E C 2.081 178.669 176.600 -0.020 0.000 0.993 8 E CA 3.184 59.579 56.400 -0.009 0.000 0.819 8 E CB 0.006 29.701 29.700 -0.009 0.000 0.745 8 E HN 0.231 8.589 8.360 -0.004 0.000 0.477 9 K N -3.294 117.093 120.400 -0.022 0.000 2.681 9 K HA 0.116 nan 4.320 nan 0.000 0.211 9 K C -0.376 176.208 176.600 -0.026 0.000 1.075 9 K CA -0.343 55.927 56.287 -0.029 0.000 1.141 9 K CB -0.396 32.085 32.500 -0.032 0.000 0.896 9 K HN -0.149 7.923 8.250 -0.018 0.167 0.470 10 K N 0.148 120.536 120.400 -0.020 0.000 2.348 10 K HA 0.037 nan 4.320 nan 0.000 0.194 10 K C 0.169 176.757 176.600 -0.020 0.000 1.052 10 K CA 0.715 56.989 56.287 -0.020 0.000 1.004 10 K CB 0.878 33.369 32.500 -0.015 0.000 0.873 10 K HN -0.170 7.869 8.250 -0.016 0.202 0.523 11 K N 0.907 121.298 120.400 -0.016 0.000 1.992 11 K HA -0.408 nan 4.320 nan 0.000 0.227 11 K C 2.103 178.682 176.600 -0.034 0.000 1.016 11 K CA 3.445 59.720 56.287 -0.019 0.000 1.059 11 K CB -0.045 32.449 32.500 -0.009 0.000 0.752 11 K HN 0.114 8.358 8.250 -0.011 0.000 0.449 12 K N -3.262 117.114 120.400 -0.040 0.000 2.664 12 K HA -0.229 nan 4.320 nan 0.000 0.193 12 K C -0.787 175.779 176.600 -0.057 0.000 1.028 12 K CA 1.157 57.411 56.287 -0.055 0.000 1.005 12 K CB -0.188 32.276 32.500 -0.059 0.000 0.815 12 K HN -0.116 8.010 8.250 -0.035 0.103 0.496 13 S N -2.830 112.841 115.700 -0.050 0.000 2.465 13 S HA 0.095 nan 4.470 nan 0.000 0.186 13 S C -0.683 173.891 174.600 -0.043 0.000 0.839 13 S CA -0.085 58.085 58.200 -0.051 0.000 1.037 13 S CB -0.014 63.157 63.200 -0.049 0.000 1.407 13 S HN -0.875 7.262 8.310 -0.043 0.147 0.396 14 K N 4.524 124.897 120.400 -0.044 0.000 3.274 14 K HA -0.637 nan 4.320 nan 0.000 0.197 14 K C -0.001 176.558 176.600 -0.069 0.000 0.829 14 K CA 3.565 59.821 56.287 -0.053 0.000 0.833 14 K CB -0.169 32.303 32.500 -0.046 0.000 1.702 14 K HN 0.098 8.611 8.250 -0.040 -0.287 0.588 15 K N 0.130 120.484 120.400 -0.077 0.000 2.046 15 K HA -0.191 nan 4.320 nan 0.000 0.248 15 K C -1.007 175.537 176.600 -0.093 0.000 1.123 15 K CA 0.892 57.120 56.287 -0.098 0.000 1.145 15 K CB -1.193 31.245 32.500 -0.104 0.000 1.028 15 K HN -0.550 7.618 8.250 -0.069 0.041 0.354 16 K N 1.595 121.938 120.400 -0.095 0.000 5.407 16 K HA -0.353 nan 4.320 nan 0.000 0.880 16 K C -1.764 174.797 176.600 -0.066 0.000 1.791 16 K CA 0.500 56.738 56.287 -0.082 0.000 1.529 16 K CB -0.708 31.745 32.500 -0.079 0.000 2.555 16 K HN 0.542 8.616 8.250 -0.105 0.114 0.247 17 A N 2.100 124.884 122.820 -0.061 0.000 2.716 17 A HA 0.141 nan 4.320 nan 0.000 0.197 17 A C 0.610 178.161 177.584 -0.055 0.000 1.118 17 A CA 0.593 52.591 52.037 -0.065 0.000 1.293 17 A CB 0.141 19.103 19.000 -0.063 0.000 1.198 17 A HN 0.463 8.581 8.150 -0.054 0.000 0.506 18 E N 0.250 120.420 120.200 -0.049 0.000 2.204 18 E HA -0.303 nan 4.350 nan 0.000 0.194 18 E C 1.088 177.666 176.600 -0.037 0.000 0.989 18 E CA 2.885 59.261 56.400 -0.040 0.000 0.824 18 E CB -0.178 29.500 29.700 -0.035 0.000 0.756 18 E HN 0.499 8.828 8.360 -0.052 0.000 0.477 19 E N -3.687 116.489 120.200 -0.039 0.000 2.501 19 E HA 0.218 nan 4.350 nan 0.000 0.200 19 E C 0.009 176.587 176.600 -0.037 0.000 1.016 19 E CA -0.927 55.453 56.400 -0.034 0.000 0.921 19 E CB -0.293 29.388 29.700 -0.032 0.000 1.034 19 E HN -0.625 7.708 8.360 -0.045 0.000 0.468 20 E N 0.621 120.795 120.200 -0.043 0.000 2.171 20 E HA -0.269 nan 4.350 nan 0.000 0.197 20 E C 0.456 177.033 176.600 -0.038 0.000 0.997 20 E CA 2.317 58.689 56.400 -0.046 0.000 0.810 20 E CB 0.263 29.932 29.700 -0.053 0.000 0.738 20 E HN -0.483 7.778 8.360 -0.046 0.071 0.467 21 G N -1.719 107.062 108.800 -0.032 0.000 2.821 21 G HA2 0.003 nan 3.960 nan 0.000 0.289 21 G HA3 0.003 nan 3.960 nan 0.000 0.289 21 G C -0.737 174.150 174.900 -0.022 0.000 0.771 21 G CA -0.773 44.312 45.100 -0.026 0.000 1.908 21 G HN -0.110 8.122 8.290 -0.032 0.039 0.539 22 G N 3.989 112.775 108.800 -0.023 0.000 2.751 22 G HA2 -0.201 nan 3.960 nan 0.000 0.187 22 G HA3 -0.201 nan 3.960 nan 0.000 0.187 22 G C -0.233 174.658 174.900 -0.015 0.000 1.733 22 G CA 0.076 45.164 45.100 -0.020 0.000 0.898 22 G HN -0.300 7.941 8.290 -0.027 0.033 0.408 23 D N 0.847 121.238 120.400 -0.015 0.000 2.178 23 D HA -0.186 nan 4.640 nan 0.000 0.201 23 D C -0.073 176.224 176.300 -0.006 0.000 0.980 23 D CA 2.579 56.572 54.000 -0.011 0.000 0.842 23 D CB -0.073 40.719 40.800 -0.014 0.000 0.948 23 D HN 0.115 8.474 8.370 -0.018 0.000 0.472 24 A N 0.093 122.908 122.820 -0.007 0.000 2.437 24 A HA 0.279 nan 4.320 nan 0.000 0.303 24 A C -1.993 175.588 177.584 -0.005 0.000 1.324 24 A CA -2.530 49.507 52.037 0.000 0.000 0.983 24 A CB 0.056 19.056 19.000 -0.001 0.000 1.142 24 A HN -0.261 7.881 8.150 -0.014 0.000 0.541 25 P HA -0.042 nan 4.420 nan 0.000 0.275 25 P C -0.827 176.467 177.300 -0.009 0.000 1.227 25 P CA -0.709 62.388 63.100 -0.006 0.000 0.781 25 P CB 0.544 32.242 31.700 -0.003 0.000 0.906 26 A N 2.688 125.501 122.820 -0.012 0.000 2.312 26 A HA -0.465 nan 4.320 nan 0.000 0.286 26 A C -0.782 176.794 177.584 -0.015 0.000 1.425 26 A CA 0.287 52.316 52.037 -0.014 0.000 0.748 26 A CB -1.196 17.798 19.000 -0.011 0.000 1.126 26 A HN 0.255 8.397 8.150 -0.013 0.000 0.368 27 A N 1.044 123.853 122.820 -0.018 0.000 2.346 27 A HA 0.069 nan 4.320 nan 0.000 0.255 27 A C -1.670 175.902 177.584 -0.020 0.000 1.113 27 A CA -1.341 50.685 52.037 -0.019 0.000 0.798 27 A CB -0.219 18.767 19.000 -0.023 0.000 1.073 27 A HN 0.049 8.188 8.150 -0.019 0.000 0.502 28 P HA 0.245 nan 4.420 nan 0.000 0.268 28 P C -2.117 175.167 177.300 -0.026 0.000 1.541 28 P CA -0.694 62.393 63.100 -0.022 0.000 1.093 28 P CB -0.221 31.466 31.700 -0.021 0.000 1.551 29 P HA 0.026 nan 4.420 nan 0.000 0.341 29 P C -1.911 175.369 177.300 -0.034 0.000 1.368 29 P CA -1.423 61.658 63.100 -0.032 0.000 0.835 29 P CB 1.393 33.074 31.700 -0.032 0.000 2.010 30 A N -0.411 122.387 122.820 -0.037 0.000 2.409 30 A HA 0.215 nan 4.320 nan 0.000 0.262 30 A C -1.811 175.754 177.584 -0.032 0.000 1.113 30 A CA -1.076 50.939 52.037 -0.037 0.000 0.790 30 A CB -0.266 18.708 19.000 -0.042 0.000 1.046 30 A HN 0.079 8.205 8.150 -0.039 0.000 0.496 31 P HA 0.179 nan 4.420 nan 0.000 0.286 31 P C -0.539 176.747 177.300 -0.024 0.000 1.261 31 P CA -0.834 62.251 63.100 -0.025 0.000 0.821 31 P CB 0.892 32.579 31.700 -0.023 0.000 1.013 32 K N 1.468 121.855 120.400 -0.021 0.000 2.147 32 K HA -0.040 nan 4.320 nan 0.000 0.205 32 K C -1.387 175.202 176.600 -0.018 0.000 1.049 32 K CA 2.005 58.280 56.287 -0.020 0.000 0.936 32 K CB -1.692 30.798 32.500 -0.017 0.000 0.722 32 K HN 0.224 8.462 8.250 -0.021 0.000 0.446 33 P HA 0.099 nan 4.420 nan 0.000 0.257 33 P C -1.145 176.145 177.300 -0.018 0.000 1.189 33 P CA -0.996 62.094 63.100 -0.016 0.000 0.780 33 P CB -0.576 31.115 31.700 -0.015 0.000 0.772 34 P HA -0.210 nan 4.420 nan 0.000 0.218 34 P C 1.486 178.775 177.300 -0.018 0.000 1.146 34 P CA 2.469 65.559 63.100 -0.017 0.000 0.820 34 P CB -0.028 31.663 31.700 -0.015 0.000 0.778 35 S N -1.518 114.172 115.700 -0.017 0.000 2.399 35 S HA -0.259 nan 4.470 nan 0.000 0.231 35 S C 1.991 176.578 174.600 -0.021 0.000 1.022 35 S CA 2.519 60.709 58.200 -0.017 0.000 0.983 35 S CB -0.757 62.434 63.200 -0.015 0.000 0.803 35 S HN 0.031 8.298 8.310 -0.016 0.033 0.480 36 Q N 1.099 120.886 119.800 -0.022 0.000 2.515 36 Q HA -0.132 nan 4.340 nan 0.000 0.212 36 Q C 2.092 178.075 176.000 -0.029 0.000 0.970 36 Q CA 1.770 57.558 55.803 -0.025 0.000 0.941 36 Q CB -0.502 28.221 28.738 -0.025 0.000 0.998 36 Q HN -0.369 7.850 8.270 -0.021 0.038 0.518 37 K N 1.054 121.437 120.400 -0.029 0.000 2.160 37 K HA -0.354 nan 4.320 nan 0.000 0.206 37 K C 1.540 178.119 176.600 -0.035 0.000 1.047 37 K CA 3.140 59.407 56.287 -0.033 0.000 0.930 37 K CB -0.250 32.231 32.500 -0.031 0.000 0.720 37 K HN -0.517 7.674 8.250 -0.026 0.043 0.450 38 R N -3.501 116.980 120.500 -0.031 0.000 2.721 38 R HA -0.003 nan 4.340 nan 0.000 0.296 38 R C 0.484 176.765 176.300 -0.031 0.000 1.174 38 R CA 0.569 56.651 56.100 -0.030 0.000 1.129 38 R CB -0.782 29.503 30.300 -0.026 0.000 1.316 38 R HN -0.378 7.732 8.270 -0.028 0.144 0.571 39 R N -2.263 118.218 120.500 -0.033 0.000 2.310 39 R HA 0.122 nan 4.340 nan 0.000 0.199 39 R C 0.676 176.952 176.300 -0.041 0.000 0.891 39 R CA 0.560 56.639 56.100 -0.035 0.000 1.060 39 R CB 0.605 30.886 30.300 -0.033 0.000 1.188 39 R HN -0.033 8.027 8.270 -0.033 0.191 0.607 40 A N -1.292 121.503 122.820 -0.043 0.000 1.917 40 A HA -0.168 nan 4.320 nan 0.000 0.219 40 A C 1.238 178.792 177.584 -0.051 0.000 1.182 40 A CA 1.894 53.901 52.037 -0.049 0.000 0.633 40 A CB 0.030 18.999 19.000 -0.051 0.000 0.819 40 A HN -0.516 7.610 8.150 -0.040 0.000 0.448 41 Q N 0.018 119.791 119.800 -0.047 0.000 2.388 41 Q HA -0.107 nan 4.340 nan 0.000 0.246 41 Q C -0.986 174.988 176.000 -0.043 0.000 1.246 41 Q CA -0.212 55.564 55.803 -0.045 0.000 0.895 41 Q CB -1.944 26.769 28.738 -0.041 0.000 1.510 41 Q HN -0.462 7.782 8.270 -0.044 0.000 0.503 42 R N 2.760 123.232 120.500 -0.047 0.000 2.856 42 R HA 0.410 nan 4.340 nan 0.000 0.258 42 R C -0.567 175.706 176.300 -0.044 0.000 1.066 42 R CA -2.941 53.132 56.100 -0.045 0.000 1.045 42 R CB 0.048 30.318 30.300 -0.050 0.000 1.178 42 R HN -0.076 8.112 8.270 -0.051 0.052 0.499 43 S N -2.192 113.484 115.700 -0.041 0.000 2.563 43 S HA -0.160 nan 4.470 nan 0.000 0.269 43 S C 0.456 175.033 174.600 -0.039 0.000 1.364 43 S CA 0.813 58.991 58.200 -0.036 0.000 1.010 43 S CB -0.214 62.967 63.200 -0.033 0.000 0.877 43 S HN 0.066 8.351 8.310 -0.041 0.000 0.549 44 G N 0.524 109.307 108.800 -0.028 0.000 2.392 44 G HA2 -0.426 nan 3.960 nan 0.000 0.256 44 G HA3 -0.426 nan 3.960 nan 0.000 0.256 44 G C -1.646 173.234 174.900 -0.033 0.000 0.920 44 G CA 0.536 45.622 45.100 -0.024 0.000 1.316 44 G HN 0.160 8.718 8.290 -0.022 -0.281 0.416 45 S N 2.067 117.747 115.700 -0.033 0.000 2.545 45 S HA 0.157 nan 4.470 nan 0.000 0.259 45 S C -1.916 172.646 174.600 -0.064 0.000 1.092 45 S CA 0.423 58.591 58.200 -0.053 0.000 1.054 45 S CB 3.071 66.235 63.200 -0.061 0.000 1.146 45 S HN -0.168 8.129 8.310 -0.023 0.000 0.447 46 N N 5.753 124.398 118.700 -0.092 0.000 2.354 46 N HA 0.193 nan 4.740 nan 0.000 0.287 46 N C -1.843 173.413 175.510 -0.424 0.000 1.016 46 N CA -0.949 52.006 53.050 -0.158 0.000 0.871 46 N CB 2.148 40.620 38.487 -0.025 0.000 1.299 46 N HN 0.226 8.558 8.380 -0.081 0.000 0.482 47 V N 4.751 124.395 119.914 -0.449 0.000 2.447 47 V HA 0.313 nan 4.120 nan 0.000 0.292 47 V C -0.710 175.097 176.094 -0.478 0.000 1.021 47 V CA -0.982 60.965 62.300 -0.588 0.000 0.850 47 V CB 1.062 32.721 31.823 -0.274 0.000 1.005 47 V HN 0.159 8.181 8.190 -0.279 0.000 0.426 48 F N 8.181 128.187 119.950 0.095 0.000 2.506 48 F HA -0.030 nan 4.527 nan 0.000 0.351 48 F C 0.148 175.979 175.800 0.051 0.000 1.136 48 F CA -0.502 57.538 58.000 0.068 0.000 1.298 48 F CB 0.544 39.588 39.000 0.072 0.000 1.145 48 F HN 0.086 7.130 8.300 -2.094 0.000 0.593 49 A N 3.592 126.515 122.820 0.172 0.000 2.425 49 A HA 0.035 nan 4.320 nan 0.000 0.242 49 A C 0.174 177.834 177.584 0.126 0.000 1.077 49 A CA -0.728 51.376 52.037 0.111 0.000 0.781 49 A CB 0.845 19.898 19.000 0.088 0.000 1.020 49 A HN -0.019 8.248 8.150 0.196 0.000 0.494 50 M N -0.795 118.876 119.600 0.119 0.000 2.255 50 M HA -0.263 nan 4.480 nan 0.000 0.260 50 M C 1.006 177.450 176.300 0.240 0.000 1.069 50 M CA 1.482 56.872 55.300 0.150 0.000 1.089 50 M CB -0.162 32.515 32.600 0.128 0.000 1.269 50 M HN -0.049 8.299 8.290 0.097 0.000 0.434 51 F N -0.120 119.871 119.950 0.069 0.000 2.640 51 F HA 0.110 nan 4.527 nan 0.000 0.354 51 F C 0.347 176.183 175.800 0.060 0.000 1.213 51 F CA -1.656 56.385 58.000 0.068 0.000 1.314 51 F CB -0.572 38.457 39.000 0.048 0.000 1.679 51 F HN -0.284 8.201 8.300 0.308 0.000 0.622 52 T N 6.582 121.137 114.554 0.002 0.000 2.996 52 T HA -0.299 nan 4.350 nan 0.000 0.271 52 T C 1.225 175.780 174.700 -0.242 0.000 1.126 52 T CA 2.315 64.374 62.100 -0.069 0.000 1.103 52 T CB -0.287 68.602 68.868 0.036 0.000 0.870 52 T HN 0.376 8.639 8.240 0.152 0.068 0.528 53 Q N -2.038 117.479 119.800 -0.473 0.000 1.827 53 Q HA -0.410 nan 4.340 nan 0.000 0.157 53 Q C -0.617 175.253 176.000 -0.216 0.000 2.191 53 Q CA 2.321 57.888 55.803 -0.394 0.000 1.187 53 Q CB -0.560 27.916 28.738 -0.437 0.000 1.252 53 Q HN 0.151 7.827 8.270 -0.859 0.079 0.660 54 H N -7.423 111.527 119.070 -0.201 0.000 6.228 54 H HA 0.058 nan 4.556 nan 0.000 0.886 54 H C -1.463 173.698 175.328 -0.279 0.000 1.985 54 H CA -0.235 55.682 56.048 -0.218 0.000 1.419 54 H CB -0.870 28.767 29.762 -0.209 0.000 4.628 54 H HN -0.423 7.671 8.280 -0.265 0.027 0.679 55 Q N 1.823 121.461 119.800 -0.271 0.000 2.392 55 Q HA 0.150 nan 4.340 nan 0.000 0.219 55 Q C -0.150 175.428 176.000 -0.704 0.000 0.895 55 Q CA 0.180 55.661 55.803 -0.537 0.000 0.929 55 Q CB 1.438 29.581 28.738 -0.992 0.000 1.077 55 Q HN -0.031 8.108 8.270 -0.219 0.000 0.532 56 V N -0.463 119.203 119.914 -0.414 0.000 2.407 56 V HA -0.244 nan 4.120 nan 0.000 0.245 56 V C 2.099 177.785 176.094 -0.679 0.000 1.041 56 V CA 3.588 65.528 62.300 -0.599 0.000 1.040 56 V CB 0.161 31.969 31.823 -0.025 0.000 0.671 56 V HN -0.261 7.821 8.190 -0.181 0.000 0.455 57 Q N -2.146 117.559 119.800 -0.158 0.000 2.439 57 Q HA -0.351 nan 4.340 nan 0.000 0.211 57 Q C 1.928 177.712 176.000 -0.360 0.000 0.978 57 Q CA 3.225 58.961 55.803 -0.113 0.000 0.897 57 Q CB -0.841 27.789 28.738 -0.180 0.000 0.956 57 Q HN 0.271 8.508 8.270 -0.054 0.000 0.483 58 E N 0.628 120.519 120.200 -0.514 0.000 2.331 58 E HA -0.301 nan 4.350 nan 0.000 0.199 58 E C 1.798 178.314 176.600 -0.140 0.000 1.008 58 E CA 2.419 58.620 56.400 -0.332 0.000 0.843 58 E CB -0.468 29.091 29.700 -0.235 0.000 0.761 58 E HN -0.246 7.725 8.360 -0.593 0.033 0.507 59 F N -3.508 116.374 119.950 -0.113 0.000 2.367 59 F HA -0.179 nan 4.527 nan 0.000 0.298 59 F C 1.325 177.244 175.800 0.199 0.000 1.094 59 F CA 1.096 59.051 58.000 -0.075 0.000 1.409 59 F CB -0.020 39.030 39.000 0.084 0.000 1.064 59 F HN -0.495 7.215 8.300 -0.901 0.049 0.528 60 K N -1.333 119.177 120.400 0.183 0.000 2.097 60 K HA -0.226 nan 4.320 nan 0.000 0.205 60 K C 2.748 179.333 176.600 -0.026 0.000 1.050 60 K CA 2.672 58.924 56.287 -0.059 0.000 0.938 60 K CB -0.199 32.013 32.500 -0.480 0.000 0.718 60 K HN -0.137 8.055 8.250 0.094 0.114 0.442 61 E N -1.399 118.759 120.200 -0.071 0.000 2.396 61 E HA -0.232 nan 4.350 nan 0.000 0.200 61 E C 0.634 177.265 176.600 0.051 0.000 1.023 61 E CA 2.193 58.561 56.400 -0.053 0.000 0.857 61 E CB -0.728 28.903 29.700 -0.115 0.000 0.775 61 E HN -0.376 7.842 8.360 -0.148 0.054 0.525 62 A N -4.178 118.730 122.820 0.147 0.000 2.456 62 A HA 0.296 nan 4.320 nan 0.000 0.237 62 A C 0.462 178.222 177.584 0.294 0.000 1.217 62 A CA -0.360 51.804 52.037 0.211 0.000 0.962 62 A CB 0.230 19.394 19.000 0.272 0.000 1.079 62 A HN -0.584 7.640 8.150 0.162 0.023 0.536 63 F N 1.606 121.629 119.950 0.122 0.000 2.106 63 F HA -0.617 nan 4.527 nan 0.000 0.299 63 F C 0.797 176.696 175.800 0.165 0.000 1.082 63 F CA 4.243 62.327 58.000 0.140 0.000 1.244 63 F CB 0.360 39.316 39.000 -0.074 0.000 0.997 63 F HN -0.390 7.969 8.300 0.363 0.159 0.486 64 Q N -1.905 118.119 119.800 0.373 0.000 2.014 64 Q HA -0.338 nan 4.340 nan 0.000 0.207 64 Q C 1.830 177.940 176.000 0.184 0.000 0.993 64 Q CA 2.814 58.772 55.803 0.258 0.000 0.850 64 Q CB -0.478 28.350 28.738 0.150 0.000 0.916 64 Q HN 0.073 8.472 8.270 0.315 0.060 0.417 65 L N -1.799 119.516 121.223 0.153 0.000 2.715 65 L HA -0.050 nan 4.340 nan 0.000 0.238 65 L C 0.149 177.078 176.870 0.097 0.000 1.212 65 L CA 0.564 55.467 54.840 0.105 0.000 1.017 65 L CB -0.271 41.838 42.059 0.084 0.000 1.269 65 L HN -0.526 7.805 8.230 0.169 0.000 0.452 66 I N -3.164 117.480 120.570 0.123 0.000 3.746 66 I HA 0.033 nan 4.170 nan 0.000 0.262 66 I C 0.286 176.446 176.117 0.072 0.000 1.153 66 I CA 0.360 61.716 61.300 0.094 0.000 1.395 66 I CB 1.601 39.699 38.000 0.164 0.000 1.589 66 I HN -0.410 7.797 8.210 0.154 0.095 0.441 67 D N 0.680 121.135 120.400 0.092 0.000 2.383 67 D HA -0.262 nan 4.640 nan 0.000 0.233 67 D C -1.041 175.312 176.300 0.088 0.000 1.233 67 D CA 1.366 55.419 54.000 0.089 0.000 0.881 67 D CB 1.862 42.667 40.800 0.009 0.000 1.212 67 D HN -0.884 7.545 8.370 0.099 0.000 0.467 68 Q N 1.069 120.933 119.800 0.107 0.000 2.499 68 Q HA -0.034 nan 4.340 nan 0.000 0.213 68 Q C 0.379 176.416 176.000 0.063 0.000 0.929 68 Q CA 1.119 56.972 55.803 0.084 0.000 0.904 68 Q CB 2.164 30.958 28.738 0.092 0.000 1.052 68 Q HN 0.190 8.424 8.270 0.136 0.118 0.589 69 D N -0.502 119.934 120.400 0.060 0.000 2.894 69 D HA 0.195 nan 4.640 nan 0.000 0.273 69 D C -1.089 175.071 176.300 -0.233 0.000 1.328 69 D CA -1.302 52.620 54.000 -0.129 0.000 0.845 69 D CB -0.150 40.498 40.800 -0.253 0.000 1.072 69 D HN -0.434 8.214 8.370 0.151 -0.187 0.484 70 K N 0.348 120.723 120.400 -0.043 0.000 3.414 70 K HA -0.200 nan 4.320 nan 0.000 0.297 70 K C -0.186 176.408 176.600 -0.010 0.000 0.885 70 K CA 0.926 57.241 56.287 0.047 0.000 1.051 70 K CB -1.380 31.200 32.500 0.133 0.000 1.158 70 K HN -0.533 7.681 8.250 -0.007 0.032 0.365 71 D N -1.309 119.016 120.400 -0.125 0.000 2.347 71 D HA -0.057 nan 4.640 nan 0.000 0.215 71 D C 0.081 176.426 176.300 0.075 0.000 0.976 71 D CA -0.449 53.507 54.000 -0.073 0.000 0.884 71 D CB -0.236 40.494 40.800 -0.115 0.000 0.915 71 D HN -0.153 8.028 8.370 -0.234 0.048 0.526 72 G N -2.378 106.479 108.800 0.095 0.000 2.618 72 G HA2 -0.098 nan 3.960 nan 0.000 0.234 72 G HA3 -0.098 nan 3.960 nan 0.000 0.234 72 G C -2.330 173.107 174.900 0.896 0.000 2.826 72 G CA -0.345 45.120 45.100 0.609 0.000 0.836 72 G HN -0.653 7.324 8.290 -0.373 0.089 0.498 73 F N -1.200 118.955 119.950 0.342 0.000 2.876 73 F HA 0.884 nan 4.527 nan 0.000 0.358 73 F C -1.559 174.359 175.800 0.197 0.000 1.209 73 F CA -2.897 55.297 58.000 0.323 0.000 1.051 73 F CB 4.805 43.926 39.000 0.201 0.000 1.474 73 F HN 0.196 9.038 8.300 0.361 -0.325 0.521 74 I N -0.917 119.824 120.570 0.285 0.000 2.588 74 I HA 0.210 nan 4.170 nan 0.000 0.278 74 I C -1.214 174.958 176.117 0.091 0.000 1.144 74 I CA -0.679 60.673 61.300 0.087 0.000 1.074 74 I CB 1.831 39.756 38.000 -0.124 0.000 1.235 74 I HN 0.350 8.625 8.210 0.296 0.113 0.472 75 S N 6.923 122.702 115.700 0.132 0.000 2.549 75 S HA -0.013 nan 4.470 nan 0.000 0.260 75 S C 0.808 175.429 174.600 0.034 0.000 1.217 75 S CA -0.732 57.529 58.200 0.103 0.000 1.001 75 S CB 1.689 64.971 63.200 0.137 0.000 1.059 75 S HN -0.131 8.524 8.310 0.158 -0.250 0.537 76 K N 1.458 121.872 120.400 0.024 0.000 2.044 76 K HA -0.335 nan 4.320 nan 0.000 0.210 76 K C 1.580 178.186 176.600 0.010 0.000 1.049 76 K CA 3.245 59.534 56.287 0.002 0.000 0.927 76 K CB -0.206 32.294 32.500 0.001 0.000 0.713 76 K HN 0.467 8.730 8.250 0.035 0.008 0.443 77 N N -3.286 115.431 118.700 0.028 0.000 2.575 77 N HA -0.128 nan 4.740 nan 0.000 0.192 77 N C 0.189 175.720 175.510 0.035 0.000 1.200 77 N CA 1.736 54.804 53.050 0.029 0.000 0.897 77 N CB -0.141 38.366 38.487 0.035 0.000 0.990 77 N HN -0.215 8.166 8.380 0.039 0.023 0.449 78 D N -2.749 117.673 120.400 0.036 0.000 2.527 78 D HA 0.165 nan 4.640 nan 0.000 0.224 78 D C -0.420 175.904 176.300 0.040 0.000 1.217 78 D CA -0.062 53.963 54.000 0.041 0.000 0.819 78 D CB 0.993 41.824 40.800 0.052 0.000 1.061 78 D HN -0.439 7.718 8.370 0.033 0.233 0.515 79 I N 0.591 121.171 120.570 0.015 0.000 3.790 79 I HA -0.033 nan 4.170 nan 0.000 0.305 79 I C 0.243 176.373 176.117 0.022 0.000 1.253 79 I CA 1.045 62.363 61.300 0.029 0.000 1.355 79 I CB 1.110 39.049 38.000 -0.101 0.000 1.137 79 I HN -0.540 7.667 8.210 -0.006 0.000 0.435 80 R N -0.882 119.618 120.500 0.000 0.000 2.535 80 R HA -0.173 nan 4.340 nan 0.000 0.233 80 R C -0.890 175.422 176.300 0.021 0.000 1.202 80 R CA 1.456 57.561 56.100 0.008 0.000 1.205 80 R CB -0.496 29.802 30.300 -0.003 0.000 1.153 80 R HN 0.171 8.432 8.270 -0.014 0.000 0.512 81 A N -2.014 120.827 122.820 0.035 0.000 1.780 81 A HA 0.354 nan 4.320 nan 0.000 0.178 81 A C 0.489 178.112 177.584 0.064 0.000 2.054 81 A CA 1.142 53.204 52.037 0.041 0.000 1.289 81 A CB 0.272 19.292 19.000 0.033 0.000 0.942 81 A HN -0.435 7.712 8.150 0.037 0.026 0.659 82 T N 3.103 117.701 114.554 0.073 0.000 2.736 82 T HA -0.353 nan 4.350 nan 0.000 0.265 82 T C 2.366 177.111 174.700 0.075 0.000 1.031 82 T CA 4.490 66.632 62.100 0.070 0.000 1.155 82 T CB -0.423 68.487 68.868 0.070 0.000 0.849 82 T HN -0.240 8.114 8.240 0.063 -0.076 0.471 83 F N 0.354 120.269 119.950 -0.058 0.000 2.234 83 F HA -0.296 nan 4.527 nan 0.000 0.299 83 F C 1.750 177.524 175.800 -0.044 0.000 1.087 83 F CA 3.146 61.110 58.000 -0.061 0.000 1.340 83 F CB -0.028 38.928 39.000 -0.073 0.000 1.031 83 F HN -0.703 7.822 8.300 0.374 0.000 0.500 84 D N -0.613 119.840 120.400 0.088 0.000 2.384 84 D HA -0.197 nan 4.640 nan 0.000 0.222 84 D C 0.197 176.485 176.300 -0.019 0.000 0.976 84 D CA 2.442 56.457 54.000 0.026 0.000 0.915 84 D CB -0.856 39.962 40.800 0.030 0.000 0.896 84 D HN -0.224 8.226 8.370 0.133 0.000 0.523 85 S N -4.098 111.572 115.700 -0.050 0.000 2.819 85 S HA 0.139 nan 4.470 nan 0.000 0.249 85 S C -0.795 173.720 174.600 -0.141 0.000 1.030 85 S CA 0.288 58.445 58.200 -0.071 0.000 1.052 85 S CB 1.569 64.748 63.200 -0.036 0.000 1.017 85 S HN -0.124 8.015 8.310 -0.047 0.143 0.576 86 L N -0.878 120.182 121.223 -0.273 0.000 2.376 86 L HA 0.189 nan 4.340 nan 0.000 0.153 86 L C 0.102 176.626 176.870 -0.576 0.000 1.272 86 L CA 1.123 55.708 54.840 -0.424 0.000 1.005 86 L CB 1.134 42.857 42.059 -0.560 0.000 2.027 86 L HN -0.136 7.807 8.230 -0.279 0.120 0.495 87 G N -3.496 104.658 108.800 -1.077 0.000 3.310 87 G HA2 0.105 nan 3.960 nan 0.000 0.176 87 G HA3 0.105 nan 3.960 nan 0.000 0.176 87 G C -0.728 174.067 174.900 -0.176 0.000 1.307 87 G CA -0.300 44.397 45.100 -0.672 0.000 0.935 87 G HN -0.237 6.988 8.290 -1.774 0.000 0.628 88 R N -0.704 119.952 120.500 0.260 0.000 1.571 88 R HA 0.387 nan 4.340 nan 0.000 0.103 88 R C -1.095 175.339 176.300 0.223 0.000 1.422 88 R CA -0.548 55.659 56.100 0.179 0.000 1.875 88 R CB 0.963 31.330 30.300 0.111 0.000 1.159 88 R HN 0.150 8.773 8.270 0.588 0.000 0.637 89 L N -3.982 117.315 121.223 0.123 0.000 2.963 89 L HA 0.358 nan 4.340 nan 0.000 0.273 89 L C -2.103 174.778 176.870 0.017 0.000 1.078 89 L CA -0.739 54.138 54.840 0.061 0.000 0.970 89 L CB 3.616 45.699 42.059 0.039 0.000 1.564 89 L HN -0.066 8.223 8.230 0.097 0.000 0.381 90 C N -7.119 112.186 119.300 0.009 0.000 3.259 90 C HA 0.159 nan 4.460 nan 0.000 0.451 90 C C -1.249 173.739 174.990 -0.003 0.000 0.923 90 C CA -1.171 57.844 59.018 -0.005 0.000 1.168 90 C CB 1.416 29.149 27.740 -0.011 0.000 1.590 90 C HN 0.111 8.349 8.230 0.013 0.000 0.644 91 T N -1.630 112.919 114.554 -0.008 0.000 2.934 91 T HA 0.243 nan 4.350 nan 0.000 0.283 91 T C 0.507 175.200 174.700 -0.011 0.000 1.005 91 T CA -1.727 60.368 62.100 -0.008 0.000 1.041 91 T CB 1.334 70.197 68.868 -0.009 0.000 1.042 91 T HN -0.115 8.208 8.240 -0.012 -0.090 0.505 92 E N -0.597 119.597 120.200 -0.010 0.000 2.253 92 E HA -0.363 nan 4.350 nan 0.000 0.202 92 E C 2.252 178.843 176.600 -0.015 0.000 1.014 92 E CA 2.924 59.317 56.400 -0.012 0.000 0.823 92 E CB -0.383 29.312 29.700 -0.010 0.000 0.736 92 E HN 0.412 8.767 8.360 -0.007 0.000 0.478 93 Q N -1.322 118.470 119.800 -0.014 0.000 1.965 93 Q HA -0.172 nan 4.340 nan 0.000 0.200 93 Q C 1.824 177.812 176.000 -0.020 0.000 0.981 93 Q CA 2.595 58.389 55.803 -0.015 0.000 0.834 93 Q CB 0.043 28.773 28.738 -0.012 0.000 0.900 93 Q HN 0.131 8.347 8.270 -0.011 0.046 0.426 94 E N -0.665 119.523 120.200 -0.021 0.000 2.335 94 E HA 0.017 nan 4.350 nan 0.000 0.191 94 E C 0.365 176.945 176.600 -0.033 0.000 1.077 94 E CA -0.625 55.759 56.400 -0.027 0.000 1.010 94 E CB -0.770 28.916 29.700 -0.024 0.000 1.141 94 E HN -0.041 8.219 8.360 -0.017 0.090 0.452 95 L N 0.364 121.569 121.223 -0.031 0.000 1.925 95 L HA -0.272 nan 4.340 nan 0.000 0.215 95 L C -0.874 175.968 176.870 -0.047 0.000 1.082 95 L CA 3.294 58.115 54.840 -0.032 0.000 0.764 95 L CB 0.247 42.290 42.059 -0.026 0.000 0.887 95 L HN -0.899 7.223 8.230 -0.028 0.091 0.432 96 D N -3.246 117.124 120.400 -0.051 0.000 2.943 96 D HA 0.090 nan 4.640 nan 0.000 0.249 96 D C -0.283 175.973 176.300 -0.073 0.000 1.231 96 D CA 0.309 54.268 54.000 -0.068 0.000 0.979 96 D CB -1.319 39.445 40.800 -0.060 0.000 1.053 96 D HN 0.135 8.480 8.370 -0.042 0.000 0.504 97 S N 2.127 117.781 115.700 -0.077 0.000 2.583 97 S HA 0.100 nan 4.470 nan 0.000 0.203 97 S C 0.184 174.711 174.600 -0.122 0.000 0.952 97 S CA 2.214 60.364 58.200 -0.084 0.000 0.887 97 S CB 0.602 63.762 63.200 -0.067 0.000 0.857 97 S HN -0.221 7.862 8.310 -0.070 0.185 0.611 98 M N 1.194 120.715 119.600 -0.130 0.000 2.156 98 M HA -0.070 nan 4.480 nan 0.000 0.264 98 M C 1.880 178.027 176.300 -0.256 0.000 1.067 98 M CA 1.697 56.868 55.300 -0.214 0.000 1.131 98 M CB 0.586 33.089 32.600 -0.161 0.000 1.368 98 M HN -0.614 7.619 8.290 -0.096 0.000 0.416 99 V N -1.047 118.769 119.914 -0.162 0.000 2.913 99 V HA -0.281 nan 4.120 nan 0.000 0.260 99 V C 1.411 177.413 176.094 -0.152 0.000 1.098 99 V CA 2.873 65.082 62.300 -0.151 0.000 1.121 99 V CB -2.146 29.627 31.823 -0.082 0.000 0.714 99 V HN 0.007 8.128 8.190 -0.115 0.000 0.487 100 A N -1.002 121.732 122.820 -0.144 0.000 2.263 100 A HA -0.189 nan 4.320 nan 0.000 0.205 100 A C 1.129 178.608 177.584 -0.176 0.000 1.226 100 A CA 2.081 54.036 52.037 -0.136 0.000 0.810 100 A CB -1.328 17.605 19.000 -0.112 0.000 0.784 100 A HN 0.217 8.151 8.150 -0.135 0.135 0.486 101 E N -2.243 117.807 120.200 -0.251 0.000 2.481 101 E HA -0.006 nan 4.350 nan 0.000 0.198 101 E C -1.313 175.136 176.600 -0.252 0.000 1.027 101 E CA -0.311 55.925 56.400 -0.273 0.000 0.900 101 E CB 0.636 30.122 29.700 -0.358 0.000 0.993 101 E HN 0.164 8.202 8.360 -0.301 0.141 0.482 102 A N -0.563 122.132 122.820 -0.208 0.000 2.839 102 A HA 0.416 nan 4.320 nan 0.000 0.303 102 A C -3.486 174.042 177.584 -0.093 0.000 1.181 102 A CA -1.405 50.549 52.037 -0.139 0.000 0.808 102 A CB 0.281 19.207 19.000 -0.124 0.000 1.391 102 A HN -0.229 7.677 8.150 -0.223 0.110 0.433 103 P HA 0.092 nan 4.420 nan 0.000 0.244 103 P C -1.593 175.688 177.300 -0.033 0.000 1.632 103 P CA -1.282 61.788 63.100 -0.050 0.000 0.944 103 P CB -0.586 31.084 31.700 -0.051 0.000 1.569 104 G N -3.372 105.410 108.800 -0.030 0.000 2.376 104 G HA2 -0.057 nan 3.960 nan 0.000 0.302 104 G HA3 -0.057 nan 3.960 nan 0.000 0.302 104 G C -3.361 171.524 174.900 -0.025 0.000 1.586 104 G CA -0.552 44.539 45.100 -0.015 0.000 0.907 104 G HN -0.981 7.222 8.290 -0.037 0.065 0.655 105 P HA -0.250 nan 4.420 nan 0.000 0.251 105 P C -0.857 176.371 177.300 -0.119 0.000 1.154 105 P CA 0.913 63.994 63.100 -0.033 0.000 0.805 105 P CB -0.310 31.324 31.700 -0.111 0.000 0.759 106 I N 6.686 127.217 120.570 -0.064 0.000 2.455 106 I HA -0.328 nan 4.170 nan 0.000 0.303 106 I C -0.650 175.491 176.117 0.041 0.000 1.180 106 I CA -0.321 60.930 61.300 -0.083 0.000 1.469 106 I CB -1.569 36.298 38.000 -0.222 0.000 1.480 106 I HN 0.545 8.636 8.210 -0.022 0.105 0.669 107 N N 6.556 125.172 118.700 -0.141 0.000 2.326 107 N HA -0.015 nan 4.740 nan 0.000 0.239 107 N C 0.706 176.495 175.510 0.465 0.000 1.301 107 N CA 1.013 53.971 53.050 -0.154 0.000 0.909 107 N CB 0.351 38.556 38.487 -0.470 0.000 1.156 107 N HN -0.454 7.782 8.380 -0.209 0.019 0.462 108 F N 2.127 122.380 119.950 0.504 0.000 2.115 108 F HA -0.347 nan 4.527 nan 0.000 0.300 108 F C -0.373 175.653 175.800 0.376 0.000 1.092 108 F CA 3.451 61.715 58.000 0.442 0.000 1.245 108 F CB 0.094 39.261 39.000 0.279 0.000 0.995 108 F HN -0.037 8.744 8.300 0.802 0.000 0.481 109 T N -5.343 109.245 114.554 0.057 0.000 4.612 109 T HA -0.144 nan 4.350 nan 0.000 0.226 109 T C -0.597 174.092 174.700 -0.019 0.000 0.789 109 T CA 0.506 62.589 62.100 -0.027 0.000 0.896 109 T CB -2.463 66.433 68.868 0.047 0.000 1.419 109 T HN 0.005 8.397 8.240 0.254 0.000 0.898 110 M N -1.294 118.314 119.600 0.014 0.000 2.121 110 M HA -0.160 nan 4.480 nan 0.000 0.395 110 M C -0.906 175.448 176.300 0.090 0.000 1.075 110 M CA 2.095 57.406 55.300 0.019 0.000 1.118 110 M CB 0.967 33.545 32.600 -0.037 0.000 2.304 110 M HN 0.088 8.295 8.290 -0.008 0.078 0.909 111 F N -1.225 118.736 119.950 0.017 0.000 2.126 111 F HA -0.366 nan 4.527 nan 0.000 0.299 111 F C 1.271 177.196 175.800 0.208 0.000 1.096 111 F CA 4.411 62.503 58.000 0.154 0.000 1.255 111 F CB 0.474 39.683 39.000 0.348 0.000 0.997 111 F HN -0.002 8.385 8.300 0.484 0.204 0.479 112 L N -1.627 119.814 121.223 0.363 0.000 2.040 112 L HA -0.494 nan 4.340 nan 0.000 0.228 112 L C 0.445 177.448 176.870 0.222 0.000 1.092 112 L CA 4.053 59.095 54.840 0.337 0.000 0.805 112 L CB 0.021 42.098 42.059 0.030 0.000 0.905 112 L HN -0.479 7.802 8.230 0.086 0.000 0.443 113 T N -4.074 110.519 114.554 0.065 0.000 3.221 113 T HA 0.157 nan 4.350 nan 0.000 0.246 113 T C -0.055 174.611 174.700 -0.055 0.000 0.952 113 T CA -1.147 60.940 62.100 -0.023 0.000 0.994 113 T CB -2.398 66.438 68.868 -0.053 0.000 1.127 113 T HN -0.006 8.145 8.240 0.056 0.123 0.549 114 I N -3.572 116.968 120.570 -0.050 0.000 4.530 114 I HA 0.399 nan 4.170 nan 0.000 0.318 114 I C 0.820 176.833 176.117 -0.174 0.000 1.257 114 I CA 1.205 62.423 61.300 -0.137 0.000 1.301 114 I CB 1.842 39.714 38.000 -0.213 0.000 1.297 114 I HN -0.047 7.978 8.210 0.013 0.192 0.451 115 F N 0.922 120.589 119.950 -0.472 0.000 2.367 115 F HA -0.045 nan 4.527 nan 0.000 0.298 115 F C 2.211 177.910 175.800 -0.168 0.000 1.094 115 F CA 3.709 61.431 58.000 -0.464 0.000 1.409 115 F CB -1.173 37.201 39.000 -1.043 0.000 1.064 115 F HN 0.340 8.623 8.300 -0.028 0.000 0.528 116 G N -0.111 108.708 108.800 0.031 0.000 2.587 116 G HA2 -0.433 nan 3.960 nan 0.000 0.217 116 G HA3 -0.433 nan 3.960 nan 0.000 0.217 116 G C 0.959 175.810 174.900 -0.083 0.000 1.240 116 G CA 2.553 47.604 45.100 -0.082 0.000 0.794 116 G HN -0.393 7.949 8.290 0.036 -0.030 0.580 117 D N 0.846 121.183 120.400 -0.104 0.000 2.311 117 D HA -0.215 nan 4.640 nan 0.000 0.212 117 D C 2.173 178.393 176.300 -0.132 0.000 0.972 117 D CA 2.805 56.731 54.000 -0.125 0.000 0.887 117 D CB -0.713 39.995 40.800 -0.152 0.000 0.915 117 D HN -0.021 8.209 8.370 -0.104 0.078 0.497 118 R N -0.453 119.964 120.500 -0.138 0.000 2.062 118 R HA -0.109 nan 4.340 nan 0.000 0.229 118 R C 1.120 177.394 176.300 -0.043 0.000 1.128 118 R CA 1.931 57.954 56.100 -0.128 0.000 0.960 118 R CB 0.408 30.590 30.300 -0.197 0.000 0.855 118 R HN 0.048 7.979 8.270 -0.144 0.254 0.432 119 I N -6.508 114.066 120.570 0.005 0.000 2.373 119 I HA 0.277 nan 4.170 nan 0.000 0.287 119 I C -2.308 173.804 176.117 -0.008 0.000 1.124 119 I CA -0.884 60.437 61.300 0.035 0.000 1.273 119 I CB -1.729 36.344 38.000 0.121 0.000 1.578 119 I HN -0.363 7.762 8.210 0.008 0.090 0.572 120 A N 5.074 127.874 122.820 -0.033 0.000 3.435 120 A HA 0.022 nan 4.320 nan 0.000 0.109 120 A C 0.619 178.163 177.584 -0.066 0.000 1.331 120 A CA 0.897 52.901 52.037 -0.055 0.000 1.444 120 A CB -0.252 18.703 19.000 -0.074 0.000 1.232 120 A HN -0.496 7.605 8.150 -0.029 0.032 0.553 121 G N 1.817 110.565 108.800 -0.086 0.000 3.628 121 G HA2 -0.523 nan 3.960 nan 0.000 0.237 121 G HA3 -0.523 nan 3.960 nan 0.000 0.237 121 G C 0.091 174.939 174.900 -0.086 0.000 0.968 121 G CA 2.300 47.340 45.100 -0.100 0.000 0.734 121 G HN 0.158 8.266 8.290 -0.095 0.125 1.273 122 T N -0.188 114.316 114.554 -0.083 0.000 2.853 122 T HA -0.059 nan 4.350 nan 0.000 0.298 122 T C 0.613 175.276 174.700 -0.060 0.000 0.978 122 T CA -0.441 61.617 62.100 -0.070 0.000 1.152 122 T CB -0.155 68.677 68.868 -0.060 0.000 0.914 122 T HN -0.228 7.956 8.240 -0.092 0.000 0.539 123 D N 4.730 125.090 120.400 -0.066 0.000 7.626 123 D HA -0.411 nan 4.640 nan 0.000 0.190 123 D C -0.555 175.699 176.300 -0.077 0.000 1.312 123 D CA 1.579 55.533 54.000 -0.077 0.000 0.932 123 D CB -1.063 39.682 40.800 -0.093 0.000 1.624 123 D HN 0.297 8.627 8.370 -0.068 0.000 0.917 124 E N 1.255 121.420 120.200 -0.059 0.000 2.318 124 E HA 0.043 nan 4.350 nan 0.000 0.265 124 E C 0.690 177.265 176.600 -0.042 0.000 1.069 124 E CA -1.344 55.032 56.400 -0.040 0.000 0.893 124 E CB 1.575 31.258 29.700 -0.027 0.000 1.076 124 E HN -0.582 7.743 8.360 -0.059 0.000 0.414 125 E N 3.193 123.381 120.200 -0.020 0.000 2.661 125 E HA -0.529 nan 4.350 nan 0.000 0.250 125 E C 1.706 178.277 176.600 -0.048 0.000 1.059 125 E CA 3.567 59.956 56.400 -0.019 0.000 1.381 125 E CB -0.481 29.229 29.700 0.017 0.000 1.255 125 E HN 0.677 9.038 8.360 0.001 0.000 0.469 126 D N -2.226 118.149 120.400 -0.042 0.000 2.221 126 D HA -0.230 nan 4.640 nan 0.000 0.204 126 D C 1.349 177.598 176.300 -0.084 0.000 0.982 126 D CA 2.534 56.505 54.000 -0.048 0.000 0.857 126 D CB 0.037 40.816 40.800 -0.036 0.000 0.934 126 D HN -0.351 7.973 8.370 -0.031 0.027 0.475 127 V N -1.599 118.249 119.914 -0.111 0.000 2.523 127 V HA -0.082 nan 4.120 nan 0.000 0.226 127 V C 1.796 177.726 176.094 -0.273 0.000 1.107 127 V CA 1.844 64.046 62.300 -0.163 0.000 1.121 127 V CB 0.284 32.023 31.823 -0.140 0.000 0.753 127 V HN -0.309 7.805 8.190 -0.093 0.021 0.497 128 I N -2.615 117.773 120.570 -0.302 0.000 2.074 128 I HA -0.535 nan 4.170 nan 0.000 0.238 128 I C 2.130 177.758 176.117 -0.816 0.000 1.037 128 I CA 3.820 64.774 61.300 -0.576 0.000 1.301 128 I CB -1.199 36.636 38.000 -0.275 0.000 1.016 128 I HN -0.168 7.921 8.210 -0.203 0.000 0.400 129 V N 1.058 120.804 119.914 -0.279 0.000 2.392 129 V HA -0.427 nan 4.120 nan 0.000 0.249 129 V C 2.085 178.140 176.094 -0.066 0.000 1.059 129 V CA 3.976 66.252 62.300 -0.041 0.000 1.051 129 V CB -1.086 30.781 31.823 0.073 0.000 0.658 129 V HN -0.365 7.640 8.190 -0.155 0.092 0.455 130 N N -1.877 116.745 118.700 -0.131 0.000 2.467 130 N HA -0.091 nan 4.740 nan 0.000 0.184 130 N C 1.979 177.420 175.510 -0.115 0.000 1.106 130 N CA 2.199 55.211 53.050 -0.064 0.000 0.892 130 N CB -0.175 38.286 38.487 -0.045 0.000 0.969 130 N HN -0.479 7.772 8.380 -0.173 0.026 0.454 131 A N 1.597 124.228 122.820 -0.314 0.000 1.903 131 A HA -0.239 nan 4.320 nan 0.000 0.219 131 A C 0.735 178.186 177.584 -0.222 0.000 1.191 131 A CA 3.043 54.861 52.037 -0.366 0.000 0.638 131 A CB -0.506 18.104 19.000 -0.649 0.000 0.823 131 A HN 0.070 7.802 8.150 -0.474 0.134 0.451 132 F N -4.833 115.162 119.950 0.075 0.000 2.622 132 F HA 0.129 nan 4.527 nan 0.000 0.288 132 F C 1.040 176.975 175.800 0.225 0.000 1.120 132 F CA 1.094 59.232 58.000 0.230 0.000 1.423 132 F CB 1.361 40.566 39.000 0.342 0.000 1.127 132 F HN -0.663 7.750 8.300 0.188 0.000 0.588 133 N N 0.731 119.631 118.700 0.334 0.000 2.430 133 N HA -0.247 nan 4.740 nan 0.000 0.186 133 N C 1.234 176.849 175.510 0.175 0.000 1.032 133 N CA 2.871 56.054 53.050 0.222 0.000 0.893 133 N CB -0.008 38.570 38.487 0.152 0.000 0.957 133 N HN -0.438 8.122 8.380 0.300 0.000 0.442 134 L N -2.933 118.394 121.223 0.173 0.000 2.416 134 L HA -0.033 nan 4.340 nan 0.000 0.216 134 L C 1.006 178.014 176.870 0.230 0.000 1.098 134 L CA 0.998 55.926 54.840 0.147 0.000 0.840 134 L CB 0.299 42.408 42.059 0.084 0.000 0.981 134 L HN -0.376 7.927 8.230 0.154 0.019 0.462 135 F N 0.829 120.880 119.950 0.168 0.000 2.206 135 F HA -0.152 nan 4.527 nan 0.000 0.298 135 F C 1.033 176.949 175.800 0.193 0.000 1.090 135 F CA 0.891 59.026 58.000 0.225 0.000 1.323 135 F CB 0.714 39.953 39.000 0.397 0.000 1.028 135 F HN -0.309 8.152 8.300 0.483 0.128 0.492 136 D N -0.574 119.960 120.400 0.224 0.000 2.406 136 D HA -0.197 nan 4.640 nan 0.000 0.234 136 D C 0.236 176.540 176.300 0.006 0.000 1.196 136 D CA 1.190 55.234 54.000 0.073 0.000 0.881 136 D CB 0.798 41.682 40.800 0.141 0.000 1.205 136 D HN -0.405 8.195 8.370 0.401 0.010 0.453 137 E N 1.423 121.610 120.200 -0.021 0.000 2.251 137 E HA 0.150 nan 4.350 nan 0.000 0.194 137 E C -0.233 176.368 176.600 0.002 0.000 0.964 137 E CA 0.546 56.932 56.400 -0.024 0.000 0.868 137 E CB 1.225 30.898 29.700 -0.045 0.000 0.828 137 E HN 0.459 8.811 8.360 -0.014 0.000 0.481 138 G N -0.267 108.542 108.800 0.014 0.000 2.637 138 G HA2 -0.007 nan 3.960 nan 0.000 0.112 138 G HA3 -0.007 nan 3.960 nan 0.000 0.112 138 G C -2.186 172.728 174.900 0.023 0.000 1.181 138 G CA -0.056 45.054 45.100 0.017 0.000 1.150 138 G HN -0.918 7.800 8.290 0.023 -0.415 0.561 139 D N 3.394 123.806 120.400 0.019 0.000 2.767 139 D HA 0.083 nan 4.640 nan 0.000 0.231 139 D C -0.630 175.682 176.300 0.020 0.000 1.105 139 D CA 0.414 54.427 54.000 0.021 0.000 1.024 139 D CB -1.012 39.798 40.800 0.017 0.000 1.123 139 D HN 0.085 8.463 8.370 0.014 0.000 0.470 140 G N 0.404 109.219 108.800 0.026 0.000 3.195 140 G HA2 0.482 nan 3.960 nan 0.000 0.217 140 G HA3 0.482 nan 3.960 nan 0.000 0.217 140 G C -2.022 172.897 174.900 0.031 0.000 1.166 140 G CA -0.246 44.867 45.100 0.021 0.000 0.812 140 G HN -0.191 8.082 8.290 0.034 0.038 0.617 141 K N -1.777 118.641 120.400 0.030 0.000 2.999 141 K HA 0.174 nan 4.320 nan 0.000 0.295 141 K C -1.699 174.911 176.600 0.016 0.000 1.082 141 K CA -0.279 56.021 56.287 0.021 0.000 0.816 141 K CB 3.080 35.581 32.500 0.001 0.000 1.492 141 K HN -0.098 8.343 8.250 0.027 -0.174 0.362 142 C N 0.982 120.271 119.300 -0.019 0.000 2.563 142 C HA 0.353 nan 4.460 nan 0.000 0.314 142 C C -1.040 173.933 174.990 -0.028 0.000 1.199 142 C CA -1.187 57.831 59.018 -0.000 0.000 1.564 142 C CB 2.847 30.571 27.740 -0.027 0.000 2.173 142 C HN 0.356 8.550 8.230 -0.059 0.000 0.485 143 K N 2.805 123.222 120.400 0.029 0.000 2.368 143 K HA -0.123 nan 4.320 nan 0.000 0.282 143 K C 0.673 177.281 176.600 0.013 0.000 1.035 143 K CA 0.464 56.763 56.287 0.019 0.000 0.973 143 K CB 0.666 33.189 32.500 0.038 0.000 0.957 143 K HN 0.403 8.696 8.250 0.071 0.000 0.474 144 E N 7.564 127.759 120.200 -0.008 0.000 2.035 144 E HA -0.501 nan 4.350 nan 0.000 0.204 144 E C 1.605 178.215 176.600 0.016 0.000 1.025 144 E CA 4.328 60.720 56.400 -0.012 0.000 0.835 144 E CB -0.066 29.627 29.700 -0.012 0.000 0.764 144 E HN 0.010 8.363 8.360 -0.011 0.000 0.457 145 E N -3.023 117.193 120.200 0.026 0.000 2.118 145 E HA -0.267 nan 4.350 nan 0.000 0.195 145 E C 2.545 179.183 176.600 0.063 0.000 0.992 145 E CA 3.100 59.523 56.400 0.039 0.000 0.804 145 E CB -0.451 29.268 29.700 0.031 0.000 0.741 145 E HN 0.542 8.914 8.360 0.019 0.000 0.458 146 T N 3.020 117.624 114.554 0.084 0.000 2.904 146 T HA -0.122 nan 4.350 nan 0.000 0.267 146 T C 2.052 176.852 174.700 0.166 0.000 1.059 146 T CA 4.228 66.410 62.100 0.137 0.000 1.137 146 T CB -0.550 68.429 68.868 0.186 0.000 0.879 146 T HN -0.535 7.614 8.240 0.071 0.133 0.467 147 L N 0.579 121.871 121.223 0.115 0.000 2.179 147 L HA -0.322 nan 4.340 nan 0.000 0.208 147 L C 1.533 178.480 176.870 0.130 0.000 1.096 147 L CA 3.149 58.056 54.840 0.112 0.000 0.779 147 L CB -0.746 41.290 42.059 -0.038 0.000 0.922 147 L HN 0.017 8.172 8.230 0.072 0.118 0.443 148 K N -0.556 119.899 120.400 0.091 0.000 2.009 148 K HA -0.444 nan 4.320 nan 0.000 0.210 148 K C 2.039 178.708 176.600 0.115 0.000 1.049 148 K CA 3.711 60.053 56.287 0.092 0.000 0.929 148 K CB -0.514 32.023 32.500 0.062 0.000 0.714 148 K HN 0.163 8.452 8.250 0.064 0.000 0.440 149 R N -1.116 119.450 120.500 0.109 0.000 2.103 149 R HA -0.376 nan 4.340 nan 0.000 0.242 149 R C 2.194 178.590 176.300 0.160 0.000 1.142 149 R CA 3.054 59.217 56.100 0.105 0.000 0.960 149 R CB -0.195 30.151 30.300 0.078 0.000 0.858 149 R HN -0.010 8.211 8.270 0.097 0.107 0.439 150 S N 0.575 116.421 115.700 0.244 0.000 2.378 150 S HA -0.363 nan 4.470 nan 0.000 0.221 150 S C 2.004 176.791 174.600 0.311 0.000 1.037 150 S CA 3.464 61.903 58.200 0.399 0.000 1.069 150 S CB -0.221 63.240 63.200 0.436 0.000 1.006 150 S HN -0.246 8.201 8.310 0.229 0.000 0.423 151 L N -0.790 120.587 121.223 0.257 0.000 2.079 151 L HA -0.403 nan 4.340 nan 0.000 0.210 151 L C 2.187 179.233 176.870 0.294 0.000 1.081 151 L CA 3.344 58.358 54.840 0.291 0.000 0.752 151 L CB -0.250 41.953 42.059 0.241 0.000 0.896 151 L HN -0.506 7.863 8.230 0.232 0.000 0.433 152 T N -0.921 113.749 114.554 0.193 0.000 2.866 152 T HA -0.064 nan 4.350 nan 0.000 0.250 152 T C 1.803 176.548 174.700 0.075 0.000 1.033 152 T CA 3.669 65.841 62.100 0.119 0.000 1.145 152 T CB 0.025 68.952 68.868 0.098 0.000 0.866 152 T HN -0.466 7.876 8.240 0.179 0.006 0.434 153 T N 0.867 115.484 114.554 0.106 0.000 3.129 153 T HA 0.077 nan 4.350 nan 0.000 0.251 153 T C -0.772 174.009 174.700 0.135 0.000 1.117 153 T CA 1.586 63.732 62.100 0.077 0.000 1.034 153 T CB 0.307 69.200 68.868 0.042 0.000 0.968 153 T HN -0.011 8.311 8.240 0.138 0.000 0.526 154 W N 2.295 123.570 121.300 -0.042 0.000 2.391 154 W HA 0.010 nan 4.660 nan 0.000 0.312 154 W C -0.501 175.966 176.519 -0.087 0.000 1.003 154 W CA -1.538 55.778 57.345 -0.048 0.000 1.375 154 W CB -0.692 28.750 29.460 -0.029 0.000 1.253 154 W HN -0.148 8.127 8.180 0.253 0.057 0.416 155 G N 6.770 115.674 108.800 0.173 0.000 2.578 155 G HA2 -0.254 nan 3.960 nan 0.000 0.232 155 G HA3 -0.254 nan 3.960 nan 0.000 0.232 155 G C -0.868 173.956 174.900 -0.127 0.000 1.176 155 G CA -0.460 44.640 45.100 -0.000 0.000 0.968 155 G HN -0.463 7.947 8.290 0.201 0.000 0.583 156 E N 4.536 124.596 120.200 -0.233 0.000 2.168 156 E HA -0.152 nan 4.350 nan 0.000 0.254 156 E C -0.644 175.502 176.600 -0.756 0.000 1.228 156 E CA 0.063 56.236 56.400 -0.378 0.000 0.956 156 E CB -0.505 29.002 29.700 -0.322 0.000 1.031 156 E HN 0.202 8.449 8.360 -0.188 0.000 0.441 157 K N 2.106 122.222 120.400 -0.473 0.000 2.451 157 K HA -0.143 nan 4.320 nan 0.000 0.280 157 K C -0.358 175.928 176.600 -0.523 0.000 1.020 157 K CA 0.401 56.435 56.287 -0.421 0.000 1.008 157 K CB 0.495 32.895 32.500 -0.165 0.000 0.917 157 K HN 0.075 8.151 8.250 -0.289 0.000 0.478 158 F N 3.593 123.558 119.950 0.025 0.000 2.380 158 F HA 0.380 nan 4.527 nan 0.000 0.319 158 F C 0.439 176.250 175.800 0.018 0.000 1.113 158 F CA -1.240 56.771 58.000 0.018 0.000 1.056 158 F CB 1.570 40.580 39.000 0.016 0.000 1.289 158 F HN -0.217 7.936 8.300 -0.246 0.000 0.515 159 S N 0.048 115.889 115.700 0.234 0.000 2.686 159 S HA 0.169 nan 4.470 nan 0.000 0.270 159 S C 0.741 175.402 174.600 0.101 0.000 1.194 159 S CA -0.975 57.299 58.200 0.123 0.000 0.990 159 S CB 2.055 65.312 63.200 0.096 0.000 1.029 159 S HN 0.002 8.767 8.310 0.298 -0.276 0.560 160 Q N 1.125 120.964 119.800 0.065 0.000 2.050 160 Q HA -0.309 nan 4.340 nan 0.000 0.202 160 Q C 1.760 177.786 176.000 0.043 0.000 0.980 160 Q CA 3.819 59.652 55.803 0.050 0.000 0.840 160 Q CB -0.220 28.539 28.738 0.035 0.000 0.898 160 Q HN 0.761 9.065 8.270 0.056 0.000 0.424 161 D N -1.536 118.887 120.400 0.038 0.000 2.133 161 D HA -0.358 nan 4.640 nan 0.000 0.192 161 D C 2.486 178.797 176.300 0.018 0.000 1.001 161 D CA 3.895 57.910 54.000 0.025 0.000 0.844 161 D CB -0.674 40.141 40.800 0.025 0.000 0.944 161 D HN 0.276 8.671 8.370 0.041 0.000 0.447 162 E N -1.273 118.946 120.200 0.032 0.000 2.106 162 E HA -0.240 nan 4.350 nan 0.000 0.192 162 E C 2.508 179.109 176.600 0.002 0.000 0.984 162 E CA 2.683 59.084 56.400 0.001 0.000 0.806 162 E CB 0.084 29.788 29.700 0.007 0.000 0.750 162 E HN -0.264 8.035 8.360 0.058 0.096 0.458 163 V N 0.748 120.686 119.914 0.040 0.000 2.270 163 V HA -0.422 nan 4.120 nan 0.000 0.245 163 V C 1.915 178.019 176.094 0.017 0.000 1.043 163 V CA 3.921 66.245 62.300 0.039 0.000 1.014 163 V CB -0.576 31.285 31.823 0.063 0.000 0.645 163 V HN -0.208 7.901 8.190 0.057 0.115 0.447 164 D N -1.746 118.664 120.400 0.016 0.000 2.116 164 D HA -0.399 nan 4.640 nan 0.000 0.193 164 D C 2.311 178.609 176.300 -0.003 0.000 0.998 164 D CA 3.510 57.514 54.000 0.007 0.000 0.836 164 D CB -0.801 40.004 40.800 0.008 0.000 0.951 164 D HN 0.030 8.413 8.370 0.023 0.000 0.449 165 Q N -0.365 119.430 119.800 -0.009 0.000 2.050 165 Q HA -0.280 nan 4.340 nan 0.000 0.202 165 Q C 2.051 178.035 176.000 -0.026 0.000 0.980 165 Q CA 3.033 58.825 55.803 -0.018 0.000 0.840 165 Q CB 0.248 28.971 28.738 -0.024 0.000 0.898 165 Q HN -0.534 7.733 8.270 -0.005 0.000 0.424 166 A N -3.574 119.228 122.820 -0.030 0.000 2.252 166 A HA -0.030 nan 4.320 nan 0.000 0.207 166 A C 0.242 177.812 177.584 -0.024 0.000 1.194 166 A CA 1.217 53.233 52.037 -0.036 0.000 0.809 166 A CB -0.780 18.193 19.000 -0.046 0.000 0.814 166 A HN -0.400 7.732 8.150 -0.029 0.000 0.482 167 L N -3.050 118.164 121.223 -0.015 0.000 2.262 167 L HA 0.049 nan 4.340 nan 0.000 0.197 167 L C 2.543 179.403 176.870 -0.017 0.000 1.073 167 L CA 1.673 56.506 54.840 -0.011 0.000 0.800 167 L CB 0.630 42.688 42.059 -0.001 0.000 0.987 167 L HN -0.648 7.356 8.230 -0.013 0.218 0.470 168 S N 0.683 116.373 115.700 -0.015 0.000 2.400 168 S HA -0.305 nan 4.470 nan 0.000 0.232 168 S C 1.792 176.379 174.600 -0.023 0.000 1.025 168 S CA 3.144 61.334 58.200 -0.016 0.000 0.993 168 S CB -0.402 62.790 63.200 -0.013 0.000 0.808 168 S HN -0.044 8.259 8.310 -0.012 0.000 0.478 169 E N -0.395 119.788 120.200 -0.028 0.000 2.208 169 E HA -0.037 nan 4.350 nan 0.000 0.193 169 E C -0.103 176.469 176.600 -0.047 0.000 0.988 169 E CA 0.531 56.910 56.400 -0.036 0.000 0.828 169 E CB 0.469 30.145 29.700 -0.040 0.000 0.763 169 E HN -0.627 7.715 8.360 -0.026 0.003 0.478 170 A N 1.807 124.599 122.820 -0.048 0.000 2.491 170 A HA 0.073 nan 4.320 nan 0.000 0.261 170 A C -1.655 175.891 177.584 -0.063 0.000 1.101 170 A CA -2.104 49.895 52.037 -0.064 0.000 0.772 170 A CB -0.270 18.697 19.000 -0.055 0.000 1.043 170 A HN -0.554 7.431 8.150 -0.038 0.143 0.501 171 P HA -0.028 nan 4.420 nan 0.000 0.259 171 P C -1.759 175.505 177.300 -0.060 0.000 1.635 171 P CA -0.022 63.041 63.100 -0.063 0.000 1.199 171 P CB -1.721 29.938 31.700 -0.069 0.000 1.850 172 I N 3.651 124.192 120.570 -0.047 0.000 2.436 172 I HA -0.122 nan 4.170 nan 0.000 0.289 172 I C -0.847 175.251 176.117 -0.031 0.000 1.083 172 I CA 0.501 61.777 61.300 -0.040 0.000 1.372 172 I CB 0.034 38.015 38.000 -0.031 0.000 1.408 172 I HN 0.047 8.193 8.210 -0.043 0.038 0.516 173 D N 8.357 128.739 120.400 -0.031 0.000 2.330 173 D HA 0.187 nan 4.640 nan 0.000 0.249 173 D C -0.662 175.627 176.300 -0.019 0.000 1.306 173 D CA -0.588 53.398 54.000 -0.023 0.000 0.956 173 D CB 1.275 42.059 40.800 -0.025 0.000 1.261 173 D HN 0.481 8.722 8.370 -0.036 0.107 0.544 174 G N 5.703 114.495 108.800 -0.015 0.000 2.368 174 G HA2 -0.445 nan 3.960 nan 0.000 0.290 174 G HA3 -0.445 nan 3.960 nan 0.000 0.290 174 G C -0.306 174.586 174.900 -0.012 0.000 1.098 174 G CA 0.232 45.325 45.100 -0.011 0.000 1.073 174 G HN 0.327 8.609 8.290 -0.014 0.000 0.511 175 N N -5.413 113.279 118.700 -0.013 0.000 2.741 175 N HA -0.256 nan 4.740 nan 0.000 0.251 175 N C -0.996 174.504 175.510 -0.016 0.000 1.112 175 N CA 1.025 54.069 53.050 -0.011 0.000 0.750 175 N CB -0.159 38.325 38.487 -0.006 0.000 1.119 175 N HN 0.451 8.823 8.380 -0.013 0.000 0.561 176 G N -6.074 102.710 108.800 -0.026 0.000 2.750 176 G HA2 0.147 nan 3.960 nan 0.000 0.298 176 G HA3 0.147 nan 3.960 nan 0.000 0.298 176 G C -2.862 172.003 174.900 -0.058 0.000 1.412 176 G CA -0.003 45.073 45.100 -0.039 0.000 1.078 176 G HN -0.753 7.511 8.290 -0.027 0.009 0.573 177 L N 3.831 124.997 121.223 -0.095 0.000 2.319 177 L HA 0.455 nan 4.340 nan 0.000 0.280 177 L C -0.939 175.860 176.870 -0.119 0.000 1.099 177 L CA -1.379 53.390 54.840 -0.120 0.000 0.828 177 L CB 1.452 43.409 42.059 -0.170 0.000 1.150 177 L HN 0.195 8.358 8.230 -0.111 0.000 0.442 178 I N 8.938 129.454 120.570 -0.091 0.000 2.270 178 I HA 0.006 nan 4.170 nan 0.000 0.294 178 I C -0.594 175.482 176.117 -0.067 0.000 1.164 178 I CA -0.780 60.484 61.300 -0.059 0.000 1.680 178 I CB -0.542 37.437 38.000 -0.035 0.000 1.494 178 I HN 0.754 8.910 8.210 -0.090 0.000 0.767 179 D N 7.117 127.482 120.400 -0.059 0.000 2.103 179 D HA -0.344 nan 4.640 nan 0.000 0.190 179 D C 1.751 178.116 176.300 0.109 0.000 0.997 179 D CA 3.722 57.703 54.000 -0.031 0.000 0.833 179 D CB -1.061 39.811 40.800 0.121 0.000 0.961 179 D HN 0.331 8.641 8.370 -0.057 0.025 0.447 180 I N 0.702 121.395 120.570 0.206 0.000 2.143 180 I HA -0.484 nan 4.170 nan 0.000 0.245 180 I C 1.957 178.169 176.117 0.159 0.000 1.068 180 I CA 3.478 64.915 61.300 0.227 0.000 1.326 180 I CB -0.256 37.829 38.000 0.143 0.000 1.028 180 I HN 0.031 8.347 8.210 0.176 0.000 0.412 181 K N -2.281 118.155 120.400 0.060 0.000 2.305 181 K HA -0.170 nan 4.320 nan 0.000 0.199 181 K C 2.332 178.905 176.600 -0.045 0.000 1.047 181 K CA 1.507 57.807 56.287 0.022 0.000 0.976 181 K CB -0.647 31.858 32.500 0.009 0.000 0.765 181 K HN -0.408 7.786 8.250 0.039 0.079 0.474 182 K N 0.423 120.718 120.400 -0.175 0.000 2.097 182 K HA -0.286 nan 4.320 nan 0.000 0.206 182 K C 2.051 178.450 176.600 -0.335 0.000 1.049 182 K CA 3.086 59.180 56.287 -0.322 0.000 0.933 182 K CB -0.131 32.059 32.500 -0.516 0.000 0.717 182 K HN -0.184 7.752 8.250 -0.178 0.207 0.442 183 F N -2.817 117.160 119.950 0.045 0.000 2.092 183 F HA -0.070 nan 4.527 nan 0.000 0.286 183 F C 1.406 177.221 175.800 0.026 0.000 1.116 183 F CA 2.453 60.473 58.000 0.034 0.000 1.185 183 F CB 0.267 39.293 39.000 0.044 0.000 1.034 183 F HN -0.419 7.657 8.300 -0.377 -0.003 0.479 184 A N -2.834 120.117 122.820 0.218 0.000 2.258 184 A HA -0.159 nan 4.320 nan 0.000 0.206 184 A C 2.198 179.827 177.584 0.077 0.000 1.222 184 A CA 1.047 53.161 52.037 0.128 0.000 0.822 184 A CB -1.769 17.301 19.000 0.117 0.000 0.804 184 A HN 0.279 8.589 8.150 0.266 0.000 0.483 185 Q N 0.670 120.502 119.800 0.053 0.000 2.133 185 Q HA -0.327 nan 4.340 nan 0.000 0.208 185 Q C 1.877 177.900 176.000 0.038 0.000 0.991 185 Q CA 2.714 58.535 55.803 0.030 0.000 0.867 185 Q CB -0.107 28.634 28.738 0.006 0.000 0.911 185 Q HN -0.103 8.142 8.270 0.047 0.053 0.417 186 I N -2.466 118.135 120.570 0.052 0.000 3.528 186 I HA -0.264 nan 4.170 nan 0.000 0.298 186 I C -0.373 175.774 176.117 0.050 0.000 1.281 186 I CA 1.502 62.831 61.300 0.048 0.000 1.269 186 I CB -1.000 37.034 38.000 0.057 0.000 1.013 186 I HN -0.410 7.829 8.210 0.067 0.011 0.512 187 L N -1.999 119.258 121.223 0.056 0.000 2.865 187 L HA 0.009 nan 4.340 nan 0.000 0.167 187 L C 1.467 178.376 176.870 0.066 0.000 1.135 187 L CA 0.927 55.804 54.840 0.062 0.000 0.895 187 L CB 0.194 42.293 42.059 0.067 0.000 1.643 187 L HN -0.615 7.573 8.230 0.055 0.076 0.518 188 T N 1.416 116.008 114.554 0.063 0.000 3.382 188 T HA -0.260 nan 4.350 nan 0.000 0.172 188 T C 0.379 175.120 174.700 0.068 0.000 1.608 188 T CA 1.924 64.062 62.100 0.064 0.000 1.393 188 T CB 0.369 69.270 68.868 0.055 0.000 0.889 188 T HN -0.199 8.077 8.240 0.059 0.000 0.341 189 K N 1.192 121.628 120.400 0.060 0.000 2.987 189 K HA 0.213 nan 4.320 nan 0.000 0.224 189 K C -1.807 174.823 176.600 0.051 0.000 1.209 189 K CA 0.636 56.959 56.287 0.060 0.000 0.971 189 K CB 0.348 32.881 32.500 0.055 0.000 1.252 189 K HN 0.192 8.473 8.250 0.053 0.000 0.580 190 G N 0.526 109.358 108.800 0.053 0.000 4.791 190 G HA2 -0.045 nan 3.960 nan 0.000 0.219 190 G HA3 -0.045 nan 3.960 nan 0.000 0.219 190 G C -1.914 173.013 174.900 0.044 0.000 0.699 190 G CA 0.719 45.845 45.100 0.044 0.000 1.017 190 G HN 0.233 8.559 8.290 0.060 0.000 0.670 191 A N -0.595 122.257 122.820 0.054 0.000 2.515 191 A HA 0.268 nan 4.320 nan 0.000 0.298 191 A C -1.601 176.022 177.584 0.066 0.000 1.059 191 A CA -0.128 51.939 52.037 0.050 0.000 0.698 191 A CB 1.933 20.958 19.000 0.042 0.000 1.289 191 A HN -0.504 7.685 8.150 0.064 0.000 0.404 192 K N 0.375 120.813 120.400 0.063 0.000 3.309 192 K HA 0.101 nan 4.320 nan 0.000 0.187 192 K C -0.729 175.906 176.600 0.059 0.000 1.085 192 K CA 0.116 56.453 56.287 0.083 0.000 0.867 192 K CB 0.479 33.040 32.500 0.100 0.000 0.846 192 K HN 0.293 8.572 8.250 0.050 0.000 0.522 193 E N -0.102 120.119 120.200 0.035 0.000 2.340 193 E HA 0.052 nan 4.350 nan 0.000 0.198 193 E C -1.141 175.448 176.600 -0.018 0.000 0.961 193 E CA 0.752 57.158 56.400 0.011 0.000 0.905 193 E CB 0.829 30.533 29.700 0.007 0.000 0.884 193 E HN 0.000 8.383 8.360 0.038 0.000 0.491 194 E N -0.440 119.741 120.200 -0.031 0.000 2.397 194 E HA 0.104 nan 4.350 nan 0.000 0.293 194 E C -1.389 175.155 176.600 -0.093 0.000 0.930 194 E CA 0.104 56.458 56.400 -0.078 0.000 0.793 194 E CB 1.017 30.684 29.700 -0.056 0.000 1.259 194 E HN -0.561 7.792 8.360 -0.011 0.000 0.406 195 G N 5.826 114.514 108.800 -0.187 0.000 2.487 195 G HA2 -0.364 nan 3.960 nan 0.000 0.243 195 G HA3 -0.364 nan 3.960 nan 0.000 0.243 195 G C -0.069 174.718 174.900 -0.188 0.000 0.918 195 G CA -0.101 44.900 45.100 -0.165 0.000 1.260 195 G HN 0.423 8.549 8.290 -0.273 0.000 0.408 196 A N 0.000 122.580 122.820 -0.400 0.000 2.254 196 A HA 0.000 nan 4.320 nan 0.000 0.244 196 A CA 0.000 51.771 52.037 -0.443 0.000 0.836 196 A CB 0.000 18.919 19.000 -0.134 0.000 0.831 196 A HN 0.000 7.820 8.150 -0.550 0.000 0.486