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 3aoi_1_F DATA FIRST_RESID 7 DATA SEQUENCE KAPVFTVRTQ GREYGEFVLE PLERGFGVTL GNPLRRILLS SIPGTAVTSV DATA SEQUENCE YIEDVLHEFS TIPGVKEDVV EIILNLKELV VRFLNPSLQT VTLLLKAEGP DATA SEQUENCE KEVKARDFLP VADVEIMNPD LHIATLEEGG RLNMEVRVDR GVGYVPAEKH DATA SEQUENCE GIKDRINAIP VDAVFSPVRR VAFQVEDTRL GQRTDLDKLT LRIWTDGSVT DATA SEQUENCE PLEALNQAVE ILREHLTYFS NPQ 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.619 176.600 0.032 0.000 0.988 7 K CA 0.000 56.303 56.287 0.026 0.000 0.838 7 K CB 0.000 32.515 32.500 0.025 0.000 1.064 8 A N 4.221 127.063 122.820 0.037 0.000 2.459 8 A HA 0.587 4.907 4.320 -0.000 0.000 0.296 8 A C -2.782 174.835 177.584 0.054 0.000 1.039 8 A CA -1.316 50.746 52.037 0.041 0.000 0.698 8 A CB 1.251 20.272 19.000 0.035 0.000 1.261 8 A HN 0.389 nan 8.150 nan 0.000 0.405 9 P HA 0.018 nan 4.420 nan 0.000 0.238 9 P C -0.092 177.275 177.300 0.112 0.000 1.090 9 P CA 0.500 63.652 63.100 0.086 0.000 0.944 9 P CB -0.056 31.693 31.700 0.081 0.000 0.881 10 V N 5.858 125.830 119.914 0.098 0.000 2.242 10 V HA -0.037 4.083 4.120 -0.000 0.000 0.242 10 V C 0.649 176.822 176.094 0.131 0.000 1.240 10 V CA -0.201 62.155 62.300 0.094 0.000 1.211 10 V CB -1.541 30.310 31.823 0.047 0.000 1.338 10 V HN 0.381 nan 8.190 nan 0.000 0.499 11 F N 5.892 125.861 119.950 0.031 0.000 2.502 11 F HA 0.270 4.797 4.527 -0.000 0.000 0.361 11 F C 1.111 176.946 175.800 0.059 0.000 1.157 11 F CA -0.417 57.612 58.000 0.049 0.000 1.096 11 F CB -0.143 38.880 39.000 0.039 0.000 1.141 11 F HN 0.549 nan 8.300 nan 0.000 0.579 12 T N 2.923 117.234 114.554 -0.405 0.000 2.927 12 T HA 0.796 5.146 4.350 -0.000 0.000 0.281 12 T C -0.562 173.793 174.700 -0.574 0.000 0.998 12 T CA -0.899 60.963 62.100 -0.396 0.000 1.019 12 T CB 1.996 70.744 68.868 -0.200 0.000 1.061 12 T HN 0.331 nan 8.240 nan 0.000 0.518 13 V N 1.134 120.805 119.914 -0.406 0.000 2.851 13 V HA 0.562 4.681 4.120 -0.000 0.000 0.307 13 V C -0.687 175.208 176.094 -0.331 0.000 1.129 13 V CA -1.016 61.044 62.300 -0.400 0.000 0.932 13 V CB 2.326 33.998 31.823 -0.251 0.000 1.024 13 V HN 0.895 nan 8.190 nan 0.000 0.426 14 R N 1.721 121.960 120.500 -0.435 0.000 2.487 14 R HA 0.455 4.795 4.340 -0.000 0.000 0.288 14 R C -0.728 175.327 176.300 -0.409 0.000 1.394 14 R CA -0.338 55.550 56.100 -0.353 0.000 1.155 14 R CB 1.825 31.922 30.300 -0.339 0.000 1.156 14 R HN 0.685 nan 8.270 nan 0.000 0.553 15 T N 1.491 115.877 114.554 -0.280 0.000 2.756 15 T HA 0.173 4.523 4.350 -0.000 0.000 0.290 15 T C -0.679 173.949 174.700 -0.120 0.000 0.985 15 T CA -0.422 61.553 62.100 -0.209 0.000 0.955 15 T CB 0.993 69.801 68.868 -0.099 0.000 0.930 15 T HN 0.230 nan 8.240 nan 0.000 0.451 16 Q N 3.586 123.327 119.800 -0.098 0.000 2.357 16 Q HA 0.549 4.889 4.340 -0.000 0.000 0.266 16 Q C 0.495 176.515 176.000 0.033 0.000 1.021 16 Q CA 0.511 56.295 55.803 -0.032 0.000 0.784 16 Q CB 0.954 29.670 28.738 -0.038 0.000 1.243 16 Q HN 1.218 nan 8.270 nan 0.000 0.465 17 G N 3.861 112.682 108.800 0.035 0.000 2.593 17 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.237 17 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.237 17 G C 0.151 175.091 174.900 0.067 0.000 1.312 17 G CA 0.052 45.186 45.100 0.057 0.000 0.896 17 G HN 0.660 nan 8.290 nan 0.000 0.574 18 R N 0.159 120.708 120.500 0.082 0.000 2.404 18 R HA 0.253 4.593 4.340 -0.000 0.000 0.237 18 R C 1.886 178.257 176.300 0.117 0.000 0.907 18 R CA 0.772 56.925 56.100 0.088 0.000 1.063 18 R CB 0.471 30.814 30.300 0.072 0.000 1.134 18 R HN 0.507 nan 8.270 nan 0.000 0.529 19 E N 0.484 120.769 120.200 0.142 0.000 2.022 19 E HA 0.003 4.353 4.350 -0.000 0.000 0.190 19 E C 0.056 176.798 176.600 0.236 0.000 0.973 19 E CA 0.775 57.291 56.400 0.192 0.000 0.816 19 E CB -0.072 29.753 29.700 0.209 0.000 0.781 19 E HN 0.166 nan 8.360 nan 0.000 0.456 20 Y N -0.158 120.178 120.300 0.060 0.000 2.304 20 Y HA 0.435 4.985 4.550 -0.000 0.000 0.327 20 Y C 0.114 175.909 175.900 -0.174 0.000 1.209 20 Y CA -0.320 57.700 58.100 -0.133 0.000 1.299 20 Y CB 1.020 39.414 38.460 -0.111 0.000 1.249 20 Y HN 0.102 nan 8.280 nan 0.000 0.519 21 G N 5.237 114.047 108.800 0.018 0.000 2.532 21 G HA2 0.138 4.098 3.960 -0.000 0.000 0.300 21 G HA3 0.138 4.098 3.960 -0.000 0.000 0.300 21 G C -1.742 172.740 174.900 -0.698 0.000 1.911 21 G CA -0.697 44.197 45.100 -0.345 0.000 0.948 21 G HN 0.637 nan 8.290 nan 0.000 0.453 22 E N 0.988 120.670 120.200 -0.862 0.000 2.338 22 E HA 0.472 4.822 4.350 -0.000 0.000 0.272 22 E C -1.009 175.007 176.600 -0.974 0.000 1.029 22 E CA -0.025 55.958 56.400 -0.696 0.000 0.872 22 E CB 1.391 30.748 29.700 -0.572 0.000 1.015 22 E HN 0.315 nan 8.360 nan 0.000 0.417 23 F N 1.301 121.208 119.950 -0.071 0.000 2.539 23 F HA 0.268 4.795 4.527 -0.000 0.000 0.328 23 F C -0.371 175.428 175.800 -0.001 0.000 1.148 23 F CA -0.912 57.063 58.000 -0.041 0.000 0.940 23 F CB 1.329 40.434 39.000 0.174 0.000 1.194 23 F HN 0.118 nan 8.300 nan 0.000 0.438 24 V N 4.668 124.606 119.914 0.040 0.000 2.547 24 V HA 0.613 4.733 4.120 -0.000 0.000 0.299 24 V C -0.841 175.329 176.094 0.127 0.000 1.040 24 V CA -0.772 61.565 62.300 0.062 0.000 0.913 24 V CB 2.064 33.876 31.823 -0.019 0.000 0.992 24 V HN 0.600 nan 8.190 nan 0.000 0.449 25 L N 5.263 126.585 121.223 0.164 0.000 2.528 25 L HA 0.774 5.114 4.340 -0.000 0.000 0.267 25 L C -0.826 176.118 176.870 0.123 0.000 0.961 25 L CA 0.205 55.159 54.840 0.190 0.000 0.866 25 L CB 1.481 43.686 42.059 0.244 0.000 1.248 25 L HN 0.880 nan 8.230 nan 0.000 0.404 26 E N 4.369 124.629 120.200 0.099 0.000 2.409 26 E HA 0.563 4.913 4.350 -0.000 0.000 0.280 26 E C -3.241 173.397 176.600 0.065 0.000 1.079 26 E CA -1.795 54.651 56.400 0.076 0.000 0.840 26 E CB 1.801 31.536 29.700 0.059 0.000 1.309 26 E HN 0.257 nan 8.360 nan 0.000 0.447 27 P HA 0.550 nan 4.420 nan 0.000 0.278 27 P C -0.836 176.507 177.300 0.072 0.000 1.266 27 P CA -0.546 62.585 63.100 0.053 0.000 0.807 27 P CB 0.654 32.376 31.700 0.037 0.000 1.094 28 L N 0.332 121.597 121.223 0.071 0.000 2.434 28 L HA 0.306 4.646 4.340 -0.000 0.000 0.260 28 L C -0.159 176.731 176.870 0.033 0.000 0.983 28 L CA -0.555 54.356 54.840 0.118 0.000 0.820 28 L CB 2.080 44.237 42.059 0.163 0.000 1.361 28 L HN 0.193 nan 8.230 nan 0.000 0.410 29 E N 3.903 124.122 120.200 0.032 0.000 2.003 29 E HA 0.127 4.477 4.350 -0.000 0.000 0.279 29 E C -0.402 175.726 176.600 -0.786 0.000 1.132 29 E CA -0.347 55.892 56.400 -0.269 0.000 0.888 29 E CB 0.399 30.044 29.700 -0.092 0.000 1.056 29 E HN 0.341 nan 8.360 nan 0.000 0.399 30 R N 1.765 122.009 120.500 -0.427 0.000 2.788 30 R HA -0.244 4.096 4.340 -0.000 0.000 0.258 30 R C 0.659 176.696 176.300 -0.438 0.000 0.895 30 R CA 1.033 56.910 56.100 -0.372 0.000 0.702 30 R CB -1.788 28.340 30.300 -0.287 0.000 1.661 30 R HN 1.025 nan 8.270 nan 0.000 0.520 31 G N 0.319 108.968 108.800 -0.253 0.000 2.144 31 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.218 31 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.218 31 G C 0.745 175.689 174.900 0.074 0.000 0.988 31 G CA 0.168 45.211 45.100 -0.094 0.000 0.659 31 G HN 0.518 nan 8.290 nan 0.000 0.522 32 F N 0.730 120.684 119.950 0.007 0.000 2.473 32 F HA 0.175 4.702 4.527 -0.000 0.000 0.294 32 F C 2.737 178.521 175.800 -0.027 0.000 1.103 32 F CA 0.403 58.397 58.000 -0.010 0.000 1.442 32 F CB 0.082 39.078 39.000 -0.006 0.000 1.097 32 F HN 0.266 nan 8.300 nan 0.000 0.547 33 G N 0.132 109.031 108.800 0.165 0.000 2.469 33 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 33 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 33 G C 1.682 176.572 174.900 -0.016 0.000 1.136 33 G CA 1.256 46.407 45.100 0.084 0.000 0.759 33 G HN 0.314 nan 8.290 nan 0.000 0.562 34 V N 0.686 120.620 119.914 0.033 0.000 2.649 34 V HA -0.049 4.071 4.120 -0.000 0.000 0.248 34 V C 2.841 178.883 176.094 -0.087 0.000 1.054 34 V CA 2.577 64.857 62.300 -0.035 0.000 1.073 34 V CB -0.565 31.332 31.823 0.124 0.000 0.699 34 V HN 0.391 nan 8.190 nan 0.000 0.463 35 T N 0.528 115.096 114.554 0.025 0.000 2.915 35 T HA -0.029 4.321 4.350 -0.000 0.000 0.269 35 T C 1.723 176.385 174.700 -0.064 0.000 1.071 35 T CA 1.790 63.900 62.100 0.018 0.000 1.132 35 T CB -0.080 68.846 68.868 0.098 0.000 0.878 35 T HN 0.413 nan 8.240 nan 0.000 0.479 36 L N 0.185 121.349 121.223 -0.099 0.000 2.262 36 L HA 0.241 4.581 4.340 -0.000 0.000 0.197 36 L C 3.040 179.771 176.870 -0.232 0.000 1.073 36 L CA 0.770 55.532 54.840 -0.129 0.000 0.800 36 L CB -0.977 41.030 42.059 -0.087 0.000 0.987 36 L HN 0.319 nan 8.230 nan 0.000 0.470 37 G N 0.582 109.131 108.800 -0.417 0.000 2.574 37 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.220 37 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.220 37 G C 1.292 175.742 174.900 -0.750 0.000 1.173 37 G CA 1.716 46.320 45.100 -0.826 0.000 0.772 37 G HN 0.376 nan 8.290 nan 0.000 0.585 38 N N 1.014 119.342 118.700 -0.620 0.000 2.135 38 N HA -0.002 4.738 4.740 -0.000 0.000 0.186 38 N C -0.147 175.335 175.510 -0.047 0.000 1.027 38 N CA 1.163 54.120 53.050 -0.155 0.000 0.849 38 N CB -0.524 37.963 38.487 0.000 0.000 1.002 38 N HN 0.212 nan 8.380 nan 0.000 0.425 39 P HA -0.113 nan 4.420 nan 0.000 0.215 39 P C 1.302 178.597 177.300 -0.008 0.000 1.153 39 P CA 1.117 64.206 63.100 -0.019 0.000 0.853 39 P CB -0.032 31.653 31.700 -0.025 0.000 0.788 40 L N -0.964 120.236 121.223 -0.038 0.000 2.083 40 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 40 L C 2.873 179.759 176.870 0.026 0.000 1.083 40 L CA 1.459 56.287 54.840 -0.020 0.000 0.752 40 L CB -0.700 41.331 42.059 -0.048 0.000 0.899 40 L HN -0.066 nan 8.230 nan 0.000 0.433 41 R N 0.693 121.223 120.500 0.050 0.000 2.073 41 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 41 R C 2.435 178.795 176.300 0.099 0.000 1.134 41 R CA 1.409 57.580 56.100 0.118 0.000 0.952 41 R CB -0.133 30.292 30.300 0.208 0.000 0.850 41 R HN 0.273 nan 8.270 nan 0.000 0.433 42 R N 0.078 120.626 120.500 0.081 0.000 2.159 42 R HA -0.099 4.241 4.340 -0.000 0.000 0.237 42 R C 2.216 178.555 176.300 0.066 0.000 1.131 42 R CA 1.531 57.674 56.100 0.071 0.000 0.982 42 R CB -0.219 30.116 30.300 0.058 0.000 0.868 42 R HN 0.375 nan 8.270 nan 0.000 0.453 43 I N 0.161 120.767 120.570 0.060 0.000 2.296 43 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 43 I C 2.163 178.316 176.117 0.060 0.000 1.087 43 I CA 0.743 62.079 61.300 0.060 0.000 1.393 43 I CB -0.348 37.680 38.000 0.047 0.000 1.093 43 I HN 0.028 nan 8.210 nan 0.000 0.421 44 L N 0.365 121.623 121.223 0.059 0.000 2.151 44 L HA -0.276 4.064 4.340 -0.000 0.000 0.215 44 L C 2.350 179.270 176.870 0.083 0.000 1.084 44 L CA 1.472 56.353 54.840 0.068 0.000 0.764 44 L CB -0.369 41.740 42.059 0.085 0.000 0.891 44 L HN 0.299 nan 8.230 nan 0.000 0.435 45 L N -1.850 119.425 121.223 0.087 0.000 2.253 45 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 45 L C 2.576 179.496 176.870 0.085 0.000 1.078 45 L CA 1.529 56.422 54.840 0.088 0.000 0.805 45 L CB -0.508 41.602 42.059 0.086 0.000 0.963 45 L HN 0.269 nan 8.230 nan 0.000 0.459 46 S N -2.571 113.177 115.700 0.080 0.000 2.441 46 S HA 0.024 4.494 4.470 -0.000 0.000 0.224 46 S C 1.835 176.487 174.600 0.088 0.000 1.043 46 S CA 0.637 58.887 58.200 0.083 0.000 0.948 46 S CB -0.202 63.041 63.200 0.072 0.000 0.810 46 S HN 0.265 nan 8.310 nan 0.000 0.504 47 S N 2.016 117.762 115.700 0.077 0.000 2.421 47 S HA 0.339 4.809 4.470 -0.000 0.000 0.224 47 S C 0.681 175.313 174.600 0.053 0.000 1.035 47 S CA -0.199 58.042 58.200 0.068 0.000 0.953 47 S CB -0.376 62.864 63.200 0.067 0.000 0.810 47 S HN 0.404 nan 8.310 nan 0.000 0.497 48 I N 4.887 125.488 120.570 0.053 0.000 2.821 48 I HA 0.086 4.256 4.170 -0.000 0.000 0.294 48 I C -2.221 173.925 176.117 0.047 0.000 1.210 48 I CA -2.048 59.277 61.300 0.042 0.000 1.430 48 I CB -0.876 37.154 38.000 0.050 0.000 1.356 48 I HN 0.091 nan 8.210 nan 0.000 0.563 49 P HA 0.434 nan 4.420 nan 0.000 0.282 49 P C -0.111 177.188 177.300 -0.002 0.000 1.249 49 P CA -0.039 63.053 63.100 -0.014 0.000 0.806 49 P CB 2.411 34.080 31.700 -0.051 0.000 0.984 50 G N 0.901 109.702 108.800 0.002 0.000 2.894 50 G HA2 0.654 4.614 3.960 -0.000 0.000 0.164 50 G HA3 0.654 4.614 3.960 -0.000 0.000 0.164 50 G C -1.063 173.852 174.900 0.025 0.000 1.180 50 G CA -0.221 44.890 45.100 0.019 0.000 0.997 50 G HN 0.723 nan 8.290 nan 0.000 0.572 51 T N -2.943 111.672 114.554 0.102 0.000 2.896 51 T HA 0.893 5.243 4.350 -0.000 0.000 0.297 51 T C -0.659 174.159 174.700 0.197 0.000 1.108 51 T CA 0.214 62.383 62.100 0.115 0.000 1.004 51 T CB 1.844 70.523 68.868 -0.314 0.000 1.159 51 T HN 2.283 nan 8.240 nan 0.000 0.499 52 A N 0.955 123.900 122.820 0.209 0.000 2.597 52 A HA 0.625 4.945 4.320 -0.000 0.000 0.292 52 A C -0.931 176.674 177.584 0.036 0.000 1.057 52 A CA -0.846 51.190 52.037 -0.002 0.000 0.674 52 A CB 1.080 19.869 19.000 -0.352 0.000 1.278 52 A HN 1.217 nan 8.150 nan 0.000 0.416 53 V N 2.373 122.278 119.914 -0.014 0.000 2.403 53 V HA 0.181 4.301 4.120 -0.000 0.000 0.265 53 V C 1.245 177.329 176.094 -0.016 0.000 1.034 53 V CA 1.081 63.383 62.300 0.004 0.000 1.036 53 V CB 0.003 31.831 31.823 0.008 0.000 1.032 53 V HN 0.980 nan 8.190 nan 0.000 0.478 54 T N 2.088 116.636 114.554 -0.009 0.000 3.035 54 T HA 0.059 4.409 4.350 -0.000 0.000 0.259 54 T C 0.745 175.360 174.700 -0.143 0.000 1.078 54 T CA 0.881 62.923 62.100 -0.097 0.000 1.132 54 T CB 0.225 69.040 68.868 -0.090 0.000 0.900 54 T HN 0.607 nan 8.240 nan 0.000 0.480 55 S N -0.107 115.559 115.700 -0.056 0.000 2.552 55 S HA 0.603 5.073 4.470 -0.000 0.000 0.272 55 S C -1.824 172.793 174.600 0.028 0.000 1.150 55 S CA -0.727 57.457 58.200 -0.027 0.000 0.849 55 S CB 1.464 64.634 63.200 -0.050 0.000 1.113 55 S HN 0.022 nan 8.310 nan 0.000 0.458 56 V N 3.149 123.097 119.914 0.057 0.000 3.078 56 V HA 0.711 4.831 4.120 -0.000 0.000 0.311 56 V C -1.702 174.493 176.094 0.169 0.000 1.138 56 V CA -0.753 61.603 62.300 0.094 0.000 1.007 56 V CB 1.968 33.828 31.823 0.061 0.000 1.045 56 V HN 0.893 nan 8.190 nan 0.000 0.432 57 Y N 3.053 123.356 120.300 0.006 0.000 2.330 57 Y HA 0.669 5.219 4.550 -0.000 0.000 0.324 57 Y C -1.219 174.679 175.900 -0.004 0.000 1.093 57 Y CA -0.984 57.115 58.100 -0.001 0.000 1.103 57 Y CB 1.252 39.713 38.460 0.002 0.000 1.183 57 Y HN 0.491 nan 8.280 nan 0.000 0.433 58 I N 5.508 125.793 120.570 -0.475 0.000 2.437 58 I HA 0.241 4.411 4.170 -0.000 0.000 0.298 58 I C 1.312 176.984 176.117 -0.741 0.000 0.984 58 I CA -0.259 60.788 61.300 -0.422 0.000 1.214 58 I CB 1.803 39.650 38.000 -0.254 0.000 1.365 58 I HN 0.813 nan 8.210 nan 0.000 0.469 59 E N 2.574 122.486 120.200 -0.481 0.000 2.038 59 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 59 E C 0.393 176.826 176.600 -0.278 0.000 1.000 59 E CA 1.511 57.680 56.400 -0.385 0.000 0.803 59 E CB 0.294 29.903 29.700 -0.151 0.000 0.750 59 E HN 0.553 nan 8.360 nan 0.000 0.448 60 D N -0.012 120.269 120.400 -0.199 0.000 2.339 60 D HA 0.036 4.676 4.640 -0.000 0.000 0.217 60 D C -0.322 175.890 176.300 -0.146 0.000 1.050 60 D CA 0.149 54.071 54.000 -0.130 0.000 0.856 60 D CB 0.689 41.437 40.800 -0.086 0.000 0.922 60 D HN -0.081 nan 8.370 nan 0.000 0.518 61 V N 1.704 121.490 119.914 -0.215 0.000 2.439 61 V HA 0.097 4.217 4.120 -0.000 0.000 0.282 61 V C 1.167 177.165 176.094 -0.161 0.000 1.039 61 V CA -0.296 61.880 62.300 -0.207 0.000 0.913 61 V CB 1.846 33.543 31.823 -0.209 0.000 0.983 61 V HN -0.114 nan 8.190 nan 0.000 0.460 62 L N 3.958 125.087 121.223 -0.156 0.000 2.286 62 L HA 0.240 4.580 4.340 -0.000 0.000 0.203 62 L C 1.007 177.914 176.870 0.061 0.000 1.068 62 L CA 0.902 55.736 54.840 -0.010 0.000 0.811 62 L CB -0.496 41.595 42.059 0.054 0.000 0.989 62 L HN 0.825 nan 8.230 nan 0.000 0.467 63 H N -1.579 117.554 119.070 0.105 0.000 2.731 63 H HA 0.314 4.870 4.556 -0.000 0.000 0.368 63 H C 0.233 175.607 175.328 0.076 0.000 1.168 63 H CA -0.571 55.567 56.048 0.149 0.000 1.181 63 H CB 1.562 31.504 29.762 0.299 0.000 1.743 63 H HN 0.104 nan 8.280 nan 0.000 0.547 64 E N 1.254 121.499 120.200 0.075 0.000 2.209 64 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 64 E C -0.106 176.386 176.600 -0.179 0.000 0.993 64 E CA 1.022 57.304 56.400 -0.197 0.000 0.819 64 E CB -0.083 29.337 29.700 -0.467 0.000 0.745 64 E HN 0.513 nan 8.360 nan 0.000 0.477 65 F N 0.676 120.783 119.950 0.262 0.000 2.777 65 F HA 0.318 4.845 4.527 -0.000 0.000 0.291 65 F C 0.635 176.608 175.800 0.289 0.000 1.187 65 F CA -0.413 57.730 58.000 0.239 0.000 1.406 65 F CB 0.011 39.107 39.000 0.160 0.000 0.982 65 F HN -0.160 nan 8.300 nan 0.000 0.509 66 S N -0.349 115.499 115.700 0.248 0.000 2.758 66 S HA 0.647 5.117 4.470 -0.000 0.000 0.292 66 S C -0.130 174.487 174.600 0.029 0.000 1.131 66 S CA -0.351 57.881 58.200 0.053 0.000 0.997 66 S CB 1.573 64.563 63.200 -0.349 0.000 1.111 66 S HN 0.184 nan 8.310 nan 0.000 0.552 67 T N 1.590 116.148 114.554 0.007 0.000 2.848 67 T HA 0.611 4.961 4.350 -0.000 0.000 0.285 67 T C -1.048 173.636 174.700 -0.026 0.000 0.995 67 T CA -0.615 61.485 62.100 0.001 0.000 0.970 67 T CB 0.212 69.093 68.868 0.022 0.000 0.976 67 T HN 0.484 nan 8.240 nan 0.000 0.441 68 I N 6.668 127.218 120.570 -0.034 0.000 2.321 68 I HA 0.350 4.520 4.170 -0.000 0.000 0.291 68 I C -2.096 174.003 176.117 -0.031 0.000 0.998 68 I CA -2.640 58.634 61.300 -0.044 0.000 1.227 68 I CB 1.869 39.833 38.000 -0.059 0.000 1.368 68 I HN 0.460 nan 8.210 nan 0.000 0.466 69 P HA -0.027 nan 4.420 nan 0.000 0.264 69 P C 0.828 178.116 177.300 -0.020 0.000 1.179 69 P CA 0.613 63.701 63.100 -0.019 0.000 0.763 69 P CB 0.442 32.130 31.700 -0.019 0.000 0.806 70 G N 1.195 109.986 108.800 -0.014 0.000 2.203 70 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.263 70 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.263 70 G C -0.090 174.801 174.900 -0.015 0.000 1.012 70 G CA 0.128 45.220 45.100 -0.013 0.000 0.749 70 G HN 0.524 nan 8.290 nan 0.000 0.512 71 V N 0.697 120.602 119.914 -0.015 0.000 2.398 71 V HA 0.334 4.454 4.120 -0.000 0.000 0.282 71 V C 1.395 177.486 176.094 -0.004 0.000 1.014 71 V CA -0.136 62.154 62.300 -0.017 0.000 0.838 71 V CB 1.291 33.095 31.823 -0.032 0.000 1.018 71 V HN 0.396 nan 8.190 nan 0.000 0.432 72 K N 3.520 123.926 120.400 0.009 0.000 1.986 72 K HA -0.180 4.140 4.320 -0.000 0.000 0.230 72 K C 0.692 177.305 176.600 0.021 0.000 1.048 72 K CA 1.799 58.099 56.287 0.021 0.000 1.008 72 K CB 0.058 32.582 32.500 0.040 0.000 0.737 72 K HN 0.798 nan 8.250 nan 0.000 0.447 73 E N 1.693 121.911 120.200 0.029 0.000 2.459 73 E HA -0.057 4.293 4.350 -0.000 0.000 0.264 73 E C -0.437 176.168 176.600 0.007 0.000 1.055 73 E CA 0.225 56.639 56.400 0.024 0.000 0.957 73 E CB 0.224 29.941 29.700 0.028 0.000 0.952 73 E HN 0.321 nan 8.360 nan 0.000 0.448 74 D N 0.608 121.016 120.400 0.012 0.000 2.340 74 D HA 0.054 4.694 4.640 -0.000 0.000 0.251 74 D C 0.992 177.288 176.300 -0.006 0.000 1.080 74 D CA -0.610 53.397 54.000 0.011 0.000 0.971 74 D CB 0.898 41.717 40.800 0.032 0.000 1.137 74 D HN 0.103 nan 8.370 nan 0.000 0.475 75 V N 0.764 120.670 119.914 -0.014 0.000 2.380 75 V HA -0.251 3.869 4.120 -0.000 0.000 0.251 75 V C 2.129 178.200 176.094 -0.039 0.000 1.063 75 V CA 1.469 63.747 62.300 -0.037 0.000 1.055 75 V CB -0.532 31.261 31.823 -0.051 0.000 0.657 75 V HN 0.488 nan 8.190 nan 0.000 0.455 76 V N -0.274 119.621 119.914 -0.033 0.000 2.343 76 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 76 V C 2.371 178.455 176.094 -0.016 0.000 1.051 76 V CA 2.274 64.549 62.300 -0.041 0.000 1.036 76 V CB -0.682 31.128 31.823 -0.022 0.000 0.654 76 V HN 0.629 nan 8.190 nan 0.000 0.451 77 E N -0.112 120.087 120.200 -0.001 0.000 2.150 77 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 77 E C 2.130 178.732 176.600 0.004 0.000 0.985 77 E CA 1.141 57.547 56.400 0.009 0.000 0.814 77 E CB 0.059 29.771 29.700 0.020 0.000 0.752 77 E HN 0.473 nan 8.360 nan 0.000 0.466 78 I N 1.825 122.388 120.570 -0.011 0.000 2.094 78 I HA -0.253 3.917 4.170 -0.000 0.000 0.234 78 I C 2.672 178.782 176.117 -0.010 0.000 1.063 78 I CA 1.102 62.389 61.300 -0.022 0.000 1.328 78 I CB -1.620 36.357 38.000 -0.038 0.000 1.058 78 I HN 0.302 nan 8.210 nan 0.000 0.400 79 I N 0.217 120.779 120.570 -0.014 0.000 2.236 79 I HA -0.310 3.860 4.170 -0.000 0.000 0.249 79 I C 2.688 178.806 176.117 0.002 0.000 1.102 79 I CA 1.664 62.962 61.300 -0.004 0.000 1.365 79 I CB -0.913 37.077 38.000 -0.018 0.000 1.051 79 I HN 0.235 nan 8.210 nan 0.000 0.420 80 L N 1.863 123.085 121.223 -0.001 0.000 1.970 80 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 80 L C 2.488 179.367 176.870 0.014 0.000 1.071 80 L CA 1.994 56.838 54.840 0.006 0.000 0.751 80 L CB -0.751 41.313 42.059 0.008 0.000 0.889 80 L HN 0.218 nan 8.230 nan 0.000 0.432 81 N N 0.139 118.850 118.700 0.018 0.000 2.272 81 N HA -0.189 4.551 4.740 -0.000 0.000 0.185 81 N C 1.882 177.413 175.510 0.034 0.000 1.014 81 N CA 1.728 54.794 53.050 0.028 0.000 0.870 81 N CB -0.409 38.094 38.487 0.027 0.000 0.975 81 N HN 0.459 nan 8.380 nan 0.000 0.433 82 L N 0.776 122.020 121.223 0.034 0.000 2.141 82 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 82 L C 1.993 178.884 176.870 0.034 0.000 1.094 82 L CA 0.899 55.772 54.840 0.055 0.000 0.763 82 L CB -0.204 41.894 42.059 0.064 0.000 0.908 82 L HN 0.047 nan 8.230 nan 0.000 0.437 83 K N -0.072 120.337 120.400 0.015 0.000 2.442 83 K HA -0.169 4.151 4.320 -0.000 0.000 0.198 83 K C 1.600 178.200 176.600 -0.001 0.000 1.042 83 K CA 0.621 56.905 56.287 -0.004 0.000 0.958 83 K CB 0.109 32.604 32.500 -0.008 0.000 0.766 83 K HN 0.097 nan 8.250 nan 0.000 0.474 84 E N 0.945 121.154 120.200 0.015 0.000 2.478 84 E HA -0.028 4.322 4.350 -0.000 0.000 0.194 84 E C -0.216 176.398 176.600 0.024 0.000 1.045 84 E CA -0.059 56.351 56.400 0.017 0.000 0.868 84 E CB 0.173 29.888 29.700 0.025 0.000 0.885 84 E HN 0.034 nan 8.360 nan 0.000 0.505 85 L N 1.242 122.484 121.223 0.031 0.000 2.433 85 L HA 0.210 4.550 4.340 -0.000 0.000 0.275 85 L C -0.678 176.194 176.870 0.003 0.000 1.128 85 L CA -0.122 54.739 54.840 0.036 0.000 0.875 85 L CB 1.177 43.268 42.059 0.054 0.000 1.171 85 L HN -0.115 nan 8.230 nan 0.000 0.463 86 V N 7.752 127.668 119.914 0.003 0.000 2.318 86 V HA 0.512 4.632 4.120 -0.000 0.000 0.271 86 V C -0.132 175.941 176.094 -0.036 0.000 1.030 86 V CA -0.207 62.083 62.300 -0.017 0.000 0.844 86 V CB 1.262 33.084 31.823 -0.002 0.000 1.015 86 V HN 0.750 nan 8.190 nan 0.000 0.460 87 V N 4.505 124.374 119.914 -0.075 0.000 2.966 87 V HA 0.758 4.878 4.120 -0.000 0.000 0.317 87 V C -0.181 175.811 176.094 -0.170 0.000 1.070 87 V CA -1.038 61.208 62.300 -0.090 0.000 1.008 87 V CB 1.703 33.487 31.823 -0.065 0.000 1.070 87 V HN 0.961 nan 8.190 nan 0.000 0.457 88 R N 1.598 122.019 120.500 -0.131 0.000 2.518 88 R HA 0.540 4.880 4.340 -0.000 0.000 0.296 88 R C -1.699 174.596 176.300 -0.010 0.000 1.080 88 R CA -0.491 55.511 56.100 -0.164 0.000 0.922 88 R CB 1.129 31.395 30.300 -0.056 0.000 1.184 88 R HN 0.685 nan 8.270 nan 0.000 0.445 89 F N 3.173 123.122 119.950 -0.002 0.000 2.348 89 F HA 0.386 4.913 4.527 -0.000 0.000 0.308 89 F C 1.040 176.838 175.800 -0.002 0.000 1.175 89 F CA -1.044 56.951 58.000 -0.008 0.000 1.080 89 F CB 0.344 39.336 39.000 -0.013 0.000 1.341 89 F HN 0.394 nan 8.300 nan 0.000 0.518 90 L N -0.314 121.039 121.223 0.217 0.000 2.840 90 L HA 0.279 4.619 4.340 -0.000 0.000 0.249 90 L C -0.416 176.508 176.870 0.089 0.000 1.119 90 L CA 0.321 55.229 54.840 0.113 0.000 0.930 90 L CB -0.130 41.974 42.059 0.074 0.000 1.295 90 L HN 0.675 nan 8.230 nan 0.000 0.534 91 N N -1.877 116.882 118.700 0.098 0.000 2.331 91 N HA 0.334 5.074 4.740 -0.000 0.000 0.280 91 N C -2.368 173.172 175.510 0.050 0.000 1.155 91 N CA -1.447 51.636 53.050 0.056 0.000 0.822 91 N CB 2.279 40.780 38.487 0.024 0.000 1.619 91 N HN -0.379 nan 8.380 nan 0.000 0.476 92 P HA -0.159 nan 4.420 nan 0.000 0.217 92 P C 0.980 178.271 177.300 -0.014 0.000 1.148 92 P CA 1.161 64.272 63.100 0.019 0.000 0.834 92 P CB 0.211 31.914 31.700 0.006 0.000 0.783 93 S N -1.451 114.235 115.700 -0.025 0.000 2.462 93 S HA -0.122 4.348 4.470 -0.000 0.000 0.243 93 S C 0.715 175.258 174.600 -0.094 0.000 1.003 93 S CA 0.746 58.917 58.200 -0.049 0.000 0.970 93 S CB -0.847 62.329 63.200 -0.040 0.000 0.762 93 S HN -0.009 nan 8.310 nan 0.000 0.510 94 L N 1.939 123.088 121.223 -0.124 0.000 2.417 94 L HA 0.375 4.715 4.340 -0.000 0.000 0.258 94 L C 1.045 177.723 176.870 -0.319 0.000 1.088 94 L CA -0.130 54.530 54.840 -0.300 0.000 0.975 94 L CB 0.997 42.796 42.059 -0.434 0.000 1.341 94 L HN 0.106 nan 8.230 nan 0.000 0.431 95 Q N -0.016 119.660 119.800 -0.206 0.000 2.134 95 Q HA 0.060 4.400 4.340 -0.000 0.000 0.195 95 Q C 0.659 176.583 176.000 -0.127 0.000 0.958 95 Q CA 0.807 56.547 55.803 -0.105 0.000 0.840 95 Q CB 0.515 29.214 28.738 -0.065 0.000 0.918 95 Q HN 0.489 nan 8.270 nan 0.000 0.467 96 T N 0.825 115.272 114.554 -0.178 0.000 2.963 96 T HA 0.456 4.806 4.350 -0.000 0.000 0.328 96 T C -1.097 173.486 174.700 -0.193 0.000 1.048 96 T CA -0.520 61.497 62.100 -0.137 0.000 1.033 96 T CB 0.642 69.466 68.868 -0.074 0.000 1.010 96 T HN -0.142 nan 8.240 nan 0.000 0.469 97 V N 4.904 124.667 119.914 -0.251 0.000 2.539 97 V HA 0.560 4.680 4.120 -0.000 0.000 0.292 97 V C 0.528 176.565 176.094 -0.094 0.000 1.045 97 V CA -0.639 61.529 62.300 -0.219 0.000 0.945 97 V CB 1.957 33.593 31.823 -0.313 0.000 0.993 97 V HN 0.938 nan 8.190 nan 0.000 0.464 98 T N 5.842 120.355 114.554 -0.069 0.000 2.842 98 T HA 0.511 4.861 4.350 -0.000 0.000 0.308 98 T C -0.419 174.275 174.700 -0.010 0.000 1.041 98 T CA -0.378 61.706 62.100 -0.026 0.000 0.964 98 T CB 0.611 69.472 68.868 -0.011 0.000 0.972 98 T HN 0.213 nan 8.240 nan 0.000 0.460 99 L N 3.482 124.691 121.223 -0.024 0.000 2.397 99 L HA 0.532 4.872 4.340 -0.000 0.000 0.271 99 L C -0.126 176.854 176.870 0.185 0.000 1.148 99 L CA -0.199 54.638 54.840 -0.005 0.000 0.825 99 L CB 0.573 42.410 42.059 -0.369 0.000 1.117 99 L HN 0.537 nan 8.230 nan 0.000 0.456 100 L N 4.306 125.679 121.223 0.249 0.000 2.365 100 L HA 0.832 5.172 4.340 -0.000 0.000 0.273 100 L C -1.304 175.704 176.870 0.230 0.000 1.000 100 L CA -0.489 54.480 54.840 0.215 0.000 0.819 100 L CB 1.810 43.939 42.059 0.116 0.000 1.284 100 L HN 0.603 nan 8.230 nan 0.000 0.418 101 L N 4.517 125.799 121.223 0.098 0.000 2.505 101 L HA 0.682 5.022 4.340 -0.000 0.000 0.259 101 L C -1.975 174.845 176.870 -0.083 0.000 0.952 101 L CA -0.266 54.534 54.840 -0.066 0.000 0.840 101 L CB 1.891 43.709 42.059 -0.402 0.000 1.358 101 L HN 0.685 nan 8.230 nan 0.000 0.409 102 K N 3.930 124.280 120.400 -0.083 0.000 2.616 102 K HA 0.847 5.167 4.320 -0.000 0.000 0.255 102 K C -1.856 174.702 176.600 -0.069 0.000 0.995 102 K CA -0.514 55.731 56.287 -0.070 0.000 0.860 102 K CB 1.721 34.199 32.500 -0.037 0.000 1.264 102 K HN 0.768 nan 8.250 nan 0.000 0.451 103 A N 2.809 125.582 122.820 -0.080 0.000 2.454 103 A HA 0.741 5.061 4.320 -0.000 0.000 0.302 103 A C -1.023 176.528 177.584 -0.056 0.000 1.079 103 A CA -0.665 51.333 52.037 -0.066 0.000 0.731 103 A CB 1.474 20.427 19.000 -0.080 0.000 1.299 103 A HN 0.727 nan 8.150 nan 0.000 0.413 104 E N -0.060 120.115 120.200 -0.042 0.000 2.404 104 E HA 0.639 4.989 4.350 -0.000 0.000 0.264 104 E C 0.593 177.176 176.600 -0.029 0.000 0.946 104 E CA -0.062 56.316 56.400 -0.035 0.000 0.806 104 E CB 1.583 31.266 29.700 -0.028 0.000 1.334 104 E HN 1.698 nan 8.360 nan 0.000 0.429 105 G N 1.412 110.197 108.800 -0.024 0.000 2.578 105 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.275 105 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.275 105 G C -2.377 172.513 174.900 -0.016 0.000 1.271 105 G CA -0.421 44.668 45.100 -0.018 0.000 0.941 105 G HN 0.442 nan 8.290 nan 0.000 0.564 106 P HA 0.389 nan 4.420 nan 0.000 0.263 106 P C -0.216 177.080 177.300 -0.007 0.000 1.601 106 P CA 0.676 63.771 63.100 -0.007 0.000 1.161 106 P CB 0.532 32.229 31.700 -0.005 0.000 1.730 107 K N 1.526 121.921 120.400 -0.008 0.000 2.615 107 K HA 0.346 4.666 4.320 -0.000 0.000 0.291 107 K C -1.298 175.299 176.600 -0.004 0.000 1.017 107 K CA -0.687 55.595 56.287 -0.009 0.000 0.882 107 K CB 1.929 34.417 32.500 -0.020 0.000 1.522 107 K HN 0.095 nan 8.250 nan 0.000 0.412 108 E N 1.641 121.843 120.200 0.003 0.000 2.155 108 E HA 0.241 4.591 4.350 -0.000 0.000 0.264 108 E C -0.999 175.583 176.600 -0.030 0.000 0.886 108 E CA -0.880 55.532 56.400 0.021 0.000 0.752 108 E CB 2.173 31.920 29.700 0.079 0.000 1.133 108 E HN 0.221 nan 8.360 nan 0.000 0.414 109 V N 4.890 124.745 119.914 -0.099 0.000 2.427 109 V HA 0.113 4.233 4.120 -0.000 0.000 0.268 109 V C 0.251 176.252 176.094 -0.156 0.000 1.046 109 V CA -0.013 62.197 62.300 -0.149 0.000 0.970 109 V CB 0.059 31.763 31.823 -0.198 0.000 1.001 109 V HN 0.474 nan 8.190 nan 0.000 0.476 110 K N 3.363 123.701 120.400 -0.104 0.000 2.318 110 K HA 0.584 4.904 4.320 -0.000 0.000 0.249 110 K C 1.031 177.599 176.600 -0.053 0.000 0.942 110 K CA -0.492 55.765 56.287 -0.050 0.000 0.808 110 K CB 2.183 34.689 32.500 0.011 0.000 1.189 110 K HN 0.540 nan 8.250 nan 0.000 0.428 111 A N 1.974 124.813 122.820 0.031 0.000 2.255 111 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 111 A C 1.779 179.516 177.584 0.255 0.000 1.175 111 A CA 1.617 53.770 52.037 0.194 0.000 0.682 111 A CB -0.631 18.525 19.000 0.260 0.000 0.784 111 A HN 0.766 nan 8.150 nan 0.000 0.482 112 R N -1.209 119.358 120.500 0.112 0.000 2.246 112 R HA 0.045 4.385 4.340 -0.000 0.000 0.199 112 R C 0.190 176.535 176.300 0.076 0.000 0.984 112 R CA 1.093 57.258 56.100 0.108 0.000 1.015 112 R CB -0.471 29.868 30.300 0.065 0.000 0.930 112 R HN 0.221 nan 8.270 nan 0.000 0.475 113 D N 0.593 120.985 120.400 -0.014 0.000 2.363 113 D HA 0.062 4.702 4.640 -0.000 0.000 0.226 113 D C -0.530 175.720 176.300 -0.083 0.000 1.020 113 D CA 0.383 54.339 54.000 -0.073 0.000 0.892 113 D CB -0.083 40.631 40.800 -0.144 0.000 0.900 113 D HN 0.093 nan 8.370 nan 0.000 0.531 114 F N 0.602 120.557 119.950 0.008 0.000 2.484 114 F HA 0.125 4.652 4.527 -0.000 0.000 0.360 114 F C 0.662 176.470 175.800 0.014 0.000 1.101 114 F CA -1.114 56.893 58.000 0.012 0.000 1.251 114 F CB 0.566 39.578 39.000 0.020 0.000 1.132 114 F HN -0.156 nan 8.300 nan 0.000 0.570 115 L N 7.180 128.533 121.223 0.216 0.000 2.477 115 L HA 0.266 4.606 4.340 -0.000 0.000 0.272 115 L C -2.126 174.816 176.870 0.119 0.000 1.157 115 L CA -1.668 53.247 54.840 0.125 0.000 0.889 115 L CB -0.383 41.730 42.059 0.089 0.000 1.158 115 L HN 0.332 nan 8.230 nan 0.000 0.473 116 P HA -0.045 nan 4.420 nan 0.000 0.263 116 P C -1.203 176.124 177.300 0.046 0.000 1.168 116 P CA 0.220 63.360 63.100 0.066 0.000 0.759 116 P CB 0.297 32.028 31.700 0.051 0.000 0.782 117 V N 3.277 123.210 119.914 0.033 0.000 2.350 117 V HA 0.311 4.431 4.120 -0.000 0.000 0.285 117 V C 1.270 177.373 176.094 0.014 0.000 1.014 117 V CA -0.027 62.280 62.300 0.012 0.000 0.831 117 V CB 0.809 32.627 31.823 -0.008 0.000 1.000 117 V HN 0.716 nan 8.190 nan 0.000 0.433 118 A N 3.387 126.212 122.820 0.008 0.000 1.896 118 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 118 A C 1.837 179.433 177.584 0.020 0.000 1.206 118 A CA 2.806 54.851 52.037 0.013 0.000 0.647 118 A CB -0.345 18.659 19.000 0.006 0.000 0.828 118 A HN 0.838 nan 8.150 nan 0.000 0.455 119 D N -1.911 118.499 120.400 0.016 0.000 2.301 119 D HA 0.085 4.725 4.640 -0.000 0.000 0.206 119 D C 0.566 176.902 176.300 0.059 0.000 0.979 119 D CA 0.520 54.537 54.000 0.029 0.000 0.874 119 D CB 0.140 40.947 40.800 0.013 0.000 0.968 119 D HN 0.162 nan 8.370 nan 0.000 0.510 120 V N 1.008 120.965 119.914 0.072 0.000 2.509 120 V HA 0.334 4.454 4.120 -0.000 0.000 0.284 120 V C -0.497 175.655 176.094 0.097 0.000 1.047 120 V CA -0.419 61.967 62.300 0.143 0.000 0.952 120 V CB 1.421 33.371 31.823 0.212 0.000 0.988 120 V HN 0.098 nan 8.190 nan 0.000 0.469 121 E N 5.034 125.287 120.200 0.090 0.000 2.256 121 E HA 0.484 4.834 4.350 -0.000 0.000 0.267 121 E C -1.578 175.044 176.600 0.036 0.000 0.892 121 E CA -0.987 55.446 56.400 0.055 0.000 0.775 121 E CB 1.974 31.702 29.700 0.047 0.000 1.207 121 E HN 0.653 nan 8.360 nan 0.000 0.420 122 I N 4.312 124.901 120.570 0.031 0.000 2.307 122 I HA 0.143 4.313 4.170 -0.000 0.000 0.287 122 I C 0.585 176.724 176.117 0.037 0.000 1.054 122 I CA -0.072 61.242 61.300 0.023 0.000 1.218 122 I CB 0.965 38.989 38.000 0.039 0.000 1.398 122 I HN 0.678 nan 8.210 nan 0.000 0.475 123 M N 3.595 123.212 119.600 0.027 0.000 2.618 123 M HA 0.094 4.574 4.480 -0.000 0.000 0.240 123 M C 0.554 176.878 176.300 0.040 0.000 1.123 123 M CA 0.505 55.825 55.300 0.034 0.000 1.060 123 M CB -0.563 32.055 32.600 0.029 0.000 1.535 123 M HN 0.405 nan 8.290 nan 0.000 0.507 124 N N 0.038 118.765 118.700 0.046 0.000 3.112 124 N HA 0.219 4.959 4.740 -0.000 0.000 0.270 124 N C -2.230 173.327 175.510 0.078 0.000 1.385 124 N CA -1.841 51.242 53.050 0.055 0.000 0.986 124 N CB 0.742 39.259 38.487 0.050 0.000 1.261 124 N HN -0.048 nan 8.380 nan 0.000 0.495 125 P HA -0.020 nan 4.420 nan 0.000 0.211 125 P C 0.495 177.839 177.300 0.073 0.000 1.191 125 P CA 0.951 64.097 63.100 0.077 0.000 0.909 125 P CB 0.360 32.096 31.700 0.061 0.000 0.770 126 D N -0.437 119.999 120.400 0.060 0.000 2.390 126 D HA -0.027 4.613 4.640 -0.000 0.000 0.235 126 D C 0.554 176.898 176.300 0.073 0.000 1.040 126 D CA 0.028 54.063 54.000 0.059 0.000 0.923 126 D CB -0.265 40.564 40.800 0.048 0.000 0.886 126 D HN 0.013 nan 8.370 nan 0.000 0.532 127 L N 1.599 122.868 121.223 0.076 0.000 2.559 127 L HA -0.050 4.290 4.340 -0.000 0.000 0.274 127 L C -0.075 176.854 176.870 0.098 0.000 1.205 127 L CA 0.088 54.980 54.840 0.086 0.000 0.907 127 L CB 0.293 42.402 42.059 0.082 0.000 1.153 127 L HN -0.062 nan 8.230 nan 0.000 0.490 128 H N 4.736 123.814 119.070 0.014 0.000 2.878 128 H HA 0.270 4.826 4.556 -0.000 0.000 0.290 128 H C 0.672 176.000 175.328 0.001 0.000 1.065 128 H CA 0.301 56.350 56.048 0.002 0.000 1.477 128 H CB 0.529 30.290 29.762 -0.002 0.000 1.484 128 H HN 0.739 nan 8.280 nan 0.000 0.504 129 I N 3.562 123.893 120.570 -0.397 0.000 2.628 129 I HA 0.319 4.489 4.170 -0.000 0.000 0.255 129 I C 0.842 176.684 176.117 -0.459 0.000 1.119 129 I CA 0.630 61.743 61.300 -0.312 0.000 1.448 129 I CB 0.086 37.954 38.000 -0.220 0.000 1.133 129 I HN 0.625 nan 8.210 nan 0.000 0.438 130 A N 0.357 122.759 122.820 -0.698 0.000 2.566 130 A HA 0.608 4.928 4.320 -0.000 0.000 0.290 130 A C -0.834 176.585 177.584 -0.274 0.000 1.071 130 A CA -0.410 51.361 52.037 -0.443 0.000 0.658 130 A CB 0.744 19.620 19.000 -0.206 0.000 1.285 130 A HN 0.092 nan 8.150 nan 0.000 0.427 131 T N -0.525 114.021 114.554 -0.013 0.000 2.809 131 T HA 0.652 5.002 4.350 -0.000 0.000 0.284 131 T C -1.003 173.706 174.700 0.015 0.000 0.992 131 T CA -0.463 61.684 62.100 0.079 0.000 0.957 131 T CB 0.826 69.787 68.868 0.154 0.000 0.942 131 T HN 0.516 nan 8.240 nan 0.000 0.439 132 L N 2.905 124.127 121.223 -0.001 0.000 2.307 132 L HA 0.498 4.838 4.340 -0.000 0.000 0.284 132 L C 1.163 178.030 176.870 -0.004 0.000 1.023 132 L CA -0.307 54.525 54.840 -0.013 0.000 0.810 132 L CB 1.394 43.435 42.059 -0.029 0.000 1.231 132 L HN 0.915 nan 8.230 nan 0.000 0.423 133 E N 2.172 122.369 120.200 -0.005 0.000 2.044 133 E HA 0.097 4.447 4.350 -0.000 0.000 0.209 133 E C -0.464 176.132 176.600 -0.006 0.000 0.917 133 E CA 0.343 56.742 56.400 -0.003 0.000 0.963 133 E CB 0.469 30.167 29.700 -0.003 0.000 0.919 133 E HN 0.499 nan 8.360 nan 0.000 0.528 134 E N -1.278 118.918 120.200 -0.008 0.000 2.275 134 E HA 0.300 4.650 4.350 -0.000 0.000 0.270 134 E C -0.626 175.967 176.600 -0.011 0.000 0.882 134 E CA 0.062 56.457 56.400 -0.009 0.000 0.758 134 E CB 1.768 31.464 29.700 -0.006 0.000 1.195 134 E HN 0.699 nan 8.360 nan 0.000 0.419 135 G N 2.263 111.055 108.800 -0.013 0.000 2.249 135 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.273 135 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.273 135 G C 0.509 175.397 174.900 -0.019 0.000 1.036 135 G CA 0.198 45.289 45.100 -0.015 0.000 0.824 135 G HN 0.597 nan 8.290 nan 0.000 0.504 136 G N 0.077 108.864 108.800 -0.022 0.000 2.663 136 G HA2 0.524 4.484 3.960 -0.000 0.000 0.320 136 G HA3 0.524 4.484 3.960 -0.000 0.000 0.320 136 G C 0.367 175.246 174.900 -0.036 0.000 0.937 136 G CA -0.763 44.320 45.100 -0.028 0.000 1.332 136 G HN 0.528 nan 8.290 nan 0.000 0.461 137 R N 2.086 122.563 120.500 -0.038 0.000 2.248 137 R HA 0.250 4.590 4.340 -0.000 0.000 0.337 137 R C -0.846 175.419 176.300 -0.058 0.000 1.106 137 R CA -0.637 55.436 56.100 -0.044 0.000 0.959 137 R CB 1.064 31.341 30.300 -0.039 0.000 1.075 137 R HN 0.367 nan 8.270 nan 0.000 0.480 138 L N 3.320 124.503 121.223 -0.066 0.000 2.345 138 L HA 0.421 4.761 4.340 -0.000 0.000 0.274 138 L C -1.204 175.616 176.870 -0.083 0.000 0.999 138 L CA -0.366 54.425 54.840 -0.082 0.000 0.849 138 L CB 1.333 43.337 42.059 -0.091 0.000 1.220 138 L HN 0.436 nan 8.230 nan 0.000 0.422 139 N N 6.816 125.466 118.700 -0.083 0.000 2.346 139 N HA 0.704 5.444 4.740 -0.000 0.000 0.289 139 N C -1.429 174.038 175.510 -0.071 0.000 1.027 139 N CA -0.344 52.667 53.050 -0.065 0.000 0.864 139 N CB 1.778 40.238 38.487 -0.045 0.000 1.370 139 N HN 0.855 nan 8.380 nan 0.000 0.481 140 M N 0.716 120.292 119.600 -0.039 0.000 2.520 140 M HA 0.506 4.986 4.480 -0.000 0.000 0.283 140 M C -1.367 174.981 176.300 0.080 0.000 1.237 140 M CA -0.889 54.408 55.300 -0.005 0.000 0.885 140 M CB 2.646 35.230 32.600 -0.027 0.000 1.727 140 M HN 0.327 nan 8.290 nan 0.000 0.468 141 E N 2.365 122.644 120.200 0.132 0.000 2.176 141 E HA 0.621 4.971 4.350 -0.000 0.000 0.267 141 E C -1.684 175.009 176.600 0.155 0.000 0.893 141 E CA -0.931 55.563 56.400 0.157 0.000 0.761 141 E CB 2.290 32.083 29.700 0.155 0.000 1.133 141 E HN 0.784 nan 8.360 nan 0.000 0.409 142 V N 1.999 122.010 119.914 0.162 0.000 2.409 142 V HA 0.598 4.718 4.120 -0.000 0.000 0.291 142 V C -0.346 175.781 176.094 0.054 0.000 1.020 142 V CA -1.122 61.249 62.300 0.118 0.000 0.848 142 V CB 1.137 33.057 31.823 0.161 0.000 0.990 142 V HN 0.727 nan 8.190 nan 0.000 0.430 143 R N 4.131 124.653 120.500 0.035 0.000 2.390 143 R HA 0.716 5.056 4.340 -0.000 0.000 0.291 143 R C -1.022 175.294 176.300 0.026 0.000 1.070 143 R CA -0.029 56.078 56.100 0.013 0.000 1.014 143 R CB 1.257 31.552 30.300 -0.007 0.000 1.007 143 R HN 0.729 nan 8.270 nan 0.000 0.466 144 V N 3.850 123.795 119.914 0.052 0.000 2.823 144 V HA 0.528 4.648 4.120 -0.000 0.000 0.312 144 V C -0.810 175.421 176.094 0.229 0.000 1.072 144 V CA -0.739 61.651 62.300 0.149 0.000 0.937 144 V CB 2.291 34.245 31.823 0.219 0.000 1.013 144 V HN 0.906 nan 8.190 nan 0.000 0.430 145 D N 0.637 121.233 120.400 0.327 0.000 2.602 145 D HA 0.487 5.127 4.640 -0.000 0.000 0.236 145 D C -0.854 175.629 176.300 0.305 0.000 1.209 145 D CA -0.731 53.455 54.000 0.311 0.000 0.831 145 D CB 1.992 42.889 40.800 0.163 0.000 1.478 145 D HN 0.451 nan 8.370 nan 0.000 0.438 146 R N 0.829 121.456 120.500 0.212 0.000 2.207 146 R HA 0.714 5.054 4.340 -0.000 0.000 0.334 146 R C -0.339 175.760 176.300 -0.335 0.000 1.013 146 R CA -0.281 55.826 56.100 0.011 0.000 0.858 146 R CB 0.558 30.964 30.300 0.178 0.000 1.094 146 R HN 0.591 nan 8.270 nan 0.000 0.457 147 G N 1.616 109.932 108.800 -0.808 0.000 2.911 147 G HA2 0.545 4.505 3.960 -0.000 0.000 0.299 147 G HA3 0.545 4.505 3.960 -0.000 0.000 0.299 147 G C -1.614 172.831 174.900 -0.758 0.000 1.283 147 G CA -0.402 44.029 45.100 -1.116 0.000 0.805 147 G HN 0.389 nan 8.290 nan 0.000 0.548 148 V N -0.062 119.560 119.914 -0.488 0.000 2.808 148 V HA 0.815 4.935 4.120 -0.000 0.000 0.308 148 V C 0.814 177.049 176.094 0.235 0.000 1.099 148 V CA 0.516 62.806 62.300 -0.017 0.000 0.920 148 V CB 0.694 32.507 31.823 -0.016 0.000 1.014 148 V HN 2.413 nan 8.190 nan 0.000 0.425 149 G N 3.069 112.056 108.800 0.311 0.000 2.584 149 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.229 149 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.229 149 G C -1.133 173.979 174.900 0.352 0.000 1.320 149 G CA 0.430 45.707 45.100 0.295 0.000 0.891 149 G HN 1.721 nan 8.290 nan 0.000 0.573 150 Y N -0.114 120.264 120.300 0.130 0.000 2.364 150 Y HA 0.647 5.197 4.550 -0.000 0.000 0.340 150 Y C -0.190 175.743 175.900 0.055 0.000 0.975 150 Y CA -0.863 57.259 58.100 0.037 0.000 1.089 150 Y CB 2.018 40.478 38.460 0.002 0.000 1.192 150 Y HN 0.677 nan 8.280 nan 0.000 0.454 151 V N 8.385 127.920 119.914 -0.632 0.000 2.483 151 V HA 0.421 4.541 4.120 -0.000 0.000 0.297 151 V C -2.496 173.067 176.094 -0.884 0.000 1.027 151 V CA -2.185 59.816 62.300 -0.498 0.000 0.855 151 V CB 1.699 33.487 31.823 -0.058 0.000 0.995 151 V HN 0.718 nan 8.190 nan 0.000 0.424 152 P HA 0.210 nan 4.420 nan 0.000 0.276 152 P C 0.719 177.643 177.300 -0.626 0.000 1.230 152 P CA -0.100 62.688 63.100 -0.521 0.000 0.776 152 P CB 1.180 32.776 31.700 -0.173 0.000 0.888 153 A N 3.615 126.172 122.820 -0.437 0.000 2.093 153 A HA -0.251 4.069 4.320 -0.000 0.000 0.222 153 A C 1.628 179.051 177.584 -0.269 0.000 1.162 153 A CA 1.837 53.691 52.037 -0.305 0.000 0.655 153 A CB -0.879 18.142 19.000 0.036 0.000 0.805 153 A HN 0.526 nan 8.150 nan 0.000 0.461 154 E N -0.471 119.605 120.200 -0.208 0.000 2.216 154 E HA -0.029 4.321 4.350 -0.000 0.000 0.192 154 E C 1.899 178.428 176.600 -0.118 0.000 0.988 154 E CA 1.091 57.433 56.400 -0.096 0.000 0.834 154 E CB -0.123 29.550 29.700 -0.046 0.000 0.772 154 E HN 0.683 nan 8.360 nan 0.000 0.479 155 K N 0.154 120.413 120.400 -0.235 0.000 2.031 155 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 155 K C 2.174 178.732 176.600 -0.069 0.000 1.049 155 K CA 1.520 57.715 56.287 -0.153 0.000 0.939 155 K CB -0.058 32.339 32.500 -0.172 0.000 0.717 155 K HN 0.467 nan 8.250 nan 0.000 0.438 156 H N -2.033 117.031 119.070 -0.010 0.000 2.329 156 H HA 0.134 4.690 4.556 -0.000 0.000 0.306 156 H C 0.810 176.139 175.328 0.003 0.000 1.062 156 H CA 0.473 56.523 56.048 0.002 0.000 1.364 156 H CB -0.299 29.469 29.762 0.011 0.000 1.409 156 H HN 0.274 nan 8.280 nan 0.000 0.519 157 G N 2.306 111.394 108.800 0.479 0.000 2.392 157 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.290 157 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.290 157 G C -0.459 174.508 174.900 0.111 0.000 1.032 157 G CA 0.326 45.568 45.100 0.236 0.000 1.269 157 G HN 0.367 nan 8.290 nan 0.000 0.511 158 I N 0.734 121.317 120.570 0.021 0.000 2.588 158 I HA 0.325 4.495 4.170 -0.000 0.000 0.283 158 I C 0.655 176.757 176.117 -0.025 0.000 1.119 158 I CA 0.208 61.474 61.300 -0.056 0.000 1.419 158 I CB 1.011 38.915 38.000 -0.160 0.000 1.394 158 I HN 0.031 nan 8.210 nan 0.000 0.562 159 K N 5.356 125.739 120.400 -0.028 0.000 2.753 159 K HA 0.228 4.548 4.320 -0.000 0.000 0.185 159 K C -0.323 176.242 176.600 -0.058 0.000 1.071 159 K CA -0.307 55.960 56.287 -0.034 0.000 0.999 159 K CB 0.905 33.395 32.500 -0.018 0.000 1.244 159 K HN 0.467 nan 8.250 nan 0.000 0.594 160 D N 0.894 121.249 120.400 -0.076 0.000 2.077 160 D HA -0.077 4.563 4.640 -0.000 0.000 0.196 160 D C 0.518 176.731 176.300 -0.145 0.000 0.986 160 D CA 1.230 55.174 54.000 -0.094 0.000 0.829 160 D CB 0.386 41.133 40.800 -0.087 0.000 0.983 160 D HN 0.159 nan 8.370 nan 0.000 0.453 161 R N 0.334 120.692 120.500 -0.236 0.000 2.514 161 R HA 0.296 4.636 4.340 -0.000 0.000 0.301 161 R C 1.508 177.659 176.300 -0.248 0.000 0.962 161 R CA -0.321 55.563 56.100 -0.360 0.000 0.882 161 R CB 1.315 31.095 30.300 -0.867 0.000 1.143 161 R HN -0.003 nan 8.270 nan 0.000 0.452 162 I N -0.057 120.416 120.570 -0.162 0.000 2.381 162 I HA -0.253 3.917 4.170 -0.000 0.000 0.255 162 I C 0.542 176.651 176.117 -0.013 0.000 1.140 162 I CA 1.608 62.870 61.300 -0.064 0.000 1.404 162 I CB -0.217 37.764 38.000 -0.032 0.000 1.075 162 I HN 0.591 nan 8.210 nan 0.000 0.433 163 N N 1.043 119.735 118.700 -0.013 0.000 2.238 163 N HA 0.398 5.138 4.740 -0.000 0.000 0.222 163 N C 0.141 175.851 175.510 0.333 0.000 1.133 163 N CA -0.199 52.965 53.050 0.190 0.000 0.854 163 N CB 0.572 39.267 38.487 0.348 0.000 1.041 163 N HN 0.408 nan 8.380 nan 0.000 0.510 164 A N 1.359 124.278 122.820 0.165 0.000 2.293 164 A HA 0.490 4.810 4.320 -0.000 0.000 0.302 164 A C -0.086 177.582 177.584 0.139 0.000 1.119 164 A CA -0.506 51.689 52.037 0.263 0.000 0.823 164 A CB 0.495 19.543 19.000 0.080 0.000 1.097 164 A HN 0.249 nan 8.150 nan 0.000 0.491 165 I N 0.077 120.716 120.570 0.116 0.000 2.362 165 I HA 0.566 4.736 4.170 -0.000 0.000 0.289 165 I C -3.061 173.082 176.117 0.044 0.000 0.994 165 I CA -3.024 58.313 61.300 0.061 0.000 1.158 165 I CB 0.807 38.819 38.000 0.020 0.000 1.315 165 I HN 0.148 nan 8.210 nan 0.000 0.451 166 P HA 0.301 nan 4.420 nan 0.000 0.269 166 P C -0.522 176.826 177.300 0.081 0.000 1.215 166 P CA -0.095 63.042 63.100 0.062 0.000 0.780 166 P CB 1.087 32.870 31.700 0.139 0.000 0.898 167 V N 1.561 121.527 119.914 0.086 0.000 2.960 167 V HA 0.303 4.423 4.120 -0.000 0.000 0.315 167 V C -0.225 175.930 176.094 0.102 0.000 1.087 167 V CA -0.808 61.530 62.300 0.062 0.000 0.982 167 V CB 1.886 33.717 31.823 0.014 0.000 1.039 167 V HN 0.396 nan 8.190 nan 0.000 0.437 168 D N 2.177 122.585 120.400 0.013 0.000 2.389 168 D HA 0.425 5.065 4.640 -0.000 0.000 0.247 168 D C 0.177 176.387 176.300 -0.150 0.000 1.128 168 D CA 0.221 54.171 54.000 -0.083 0.000 0.884 168 D CB 1.331 42.113 40.800 -0.031 0.000 1.194 168 D HN 0.801 nan 8.370 nan 0.000 0.441 169 A N 1.774 124.400 122.820 -0.323 0.000 2.302 169 A HA 0.454 4.774 4.320 -0.000 0.000 0.295 169 A C 0.060 177.273 177.584 -0.619 0.000 1.235 169 A CA -0.707 50.987 52.037 -0.572 0.000 0.876 169 A CB 0.259 18.925 19.000 -0.557 0.000 1.133 169 A HN 0.431 nan 8.150 nan 0.000 0.533 170 V N 0.800 120.355 119.914 -0.597 0.000 2.276 170 V HA 0.532 4.652 4.120 -0.000 0.000 0.268 170 V C -0.449 175.449 176.094 -0.327 0.000 1.032 170 V CA -0.276 61.854 62.300 -0.283 0.000 0.810 170 V CB -0.416 31.355 31.823 -0.087 0.000 1.060 170 V HN 0.633 nan 8.190 nan 0.000 0.446 171 F N 1.522 121.510 119.950 0.063 0.000 2.776 171 F HA 0.338 4.865 4.527 -0.000 0.000 0.300 171 F C 1.780 177.600 175.800 0.033 0.000 1.116 171 F CA 0.220 58.240 58.000 0.034 0.000 1.375 171 F CB 0.094 39.113 39.000 0.031 0.000 1.109 171 F HN 0.540 nan 8.300 nan 0.000 0.585 172 S N 1.993 117.803 115.700 0.183 0.000 2.443 172 S HA 0.151 4.621 4.470 -0.000 0.000 0.284 172 S C -1.751 172.910 174.600 0.101 0.000 1.206 172 S CA -1.146 57.135 58.200 0.135 0.000 1.074 172 S CB 0.499 63.765 63.200 0.110 0.000 0.963 172 S HN -0.090 nan 8.310 nan 0.000 0.501 173 P HA 0.126 nan 4.420 nan 0.000 0.253 173 P C -0.851 176.500 177.300 0.084 0.000 1.281 173 P CA 0.246 63.389 63.100 0.071 0.000 0.792 173 P CB 0.194 31.926 31.700 0.054 0.000 1.193 174 V N 0.344 120.316 119.914 0.095 0.000 2.604 174 V HA 0.331 4.451 4.120 -0.000 0.000 0.305 174 V C 1.293 177.451 176.094 0.108 0.000 1.043 174 V CA -0.593 61.780 62.300 0.121 0.000 0.888 174 V CB 2.769 34.670 31.823 0.131 0.000 0.995 174 V HN -0.091 nan 8.190 nan 0.000 0.429 175 R N 3.069 123.639 120.500 0.117 0.000 2.103 175 R HA 0.257 4.597 4.340 -0.000 0.000 0.212 175 R C 0.345 176.692 176.300 0.078 0.000 1.107 175 R CA 0.554 56.689 56.100 0.058 0.000 1.025 175 R CB 0.544 30.837 30.300 -0.011 0.000 0.929 175 R HN 0.824 nan 8.270 nan 0.000 0.456 176 R N -0.469 120.139 120.500 0.180 0.000 2.626 176 R HA 0.466 4.806 4.340 -0.000 0.000 0.274 176 R C -1.452 175.103 176.300 0.425 0.000 1.031 176 R CA -0.780 55.467 56.100 0.245 0.000 0.898 176 R CB 1.881 32.251 30.300 0.116 0.000 1.222 176 R HN -0.184 nan 8.270 nan 0.000 0.455 177 V N 1.240 121.335 119.914 0.303 0.000 2.581 177 V HA 0.891 5.011 4.120 -0.000 0.000 0.303 177 V C -0.483 175.774 176.094 0.272 0.000 1.041 177 V CA -0.476 61.990 62.300 0.277 0.000 0.907 177 V CB 1.660 33.615 31.823 0.220 0.000 0.994 177 V HN 1.010 nan 8.190 nan 0.000 0.442 178 A N 4.629 127.598 122.820 0.249 0.000 2.488 178 A HA 0.914 5.234 4.320 -0.000 0.000 0.298 178 A C -1.256 176.452 177.584 0.208 0.000 1.044 178 A CA -0.471 51.676 52.037 0.183 0.000 0.693 178 A CB 1.523 20.642 19.000 0.197 0.000 1.272 178 A HN 1.175 nan 8.150 nan 0.000 0.402 179 F N 0.278 120.288 119.950 0.099 0.000 2.565 179 F HA 0.829 5.356 4.527 -0.000 0.000 0.313 179 F C -0.566 175.279 175.800 0.074 0.000 1.091 179 F CA -0.723 57.328 58.000 0.086 0.000 0.915 179 F CB 1.718 40.770 39.000 0.087 0.000 1.208 179 F HN 0.492 nan 8.300 nan 0.000 0.453 180 Q N 2.375 122.314 119.800 0.230 0.000 2.394 180 Q HA 0.601 4.941 4.340 -0.000 0.000 0.273 180 Q C -1.397 174.736 176.000 0.222 0.000 1.089 180 Q CA -1.086 54.792 55.803 0.125 0.000 0.812 180 Q CB 3.217 31.991 28.738 0.060 0.000 1.353 180 Q HN 0.734 nan 8.270 nan 0.000 0.438 181 V N 2.045 122.063 119.914 0.173 0.000 2.260 181 V HA 0.194 4.314 4.120 -0.000 0.000 0.263 181 V C -0.061 176.087 176.094 0.091 0.000 1.036 181 V CA -0.501 61.895 62.300 0.160 0.000 0.874 181 V CB 0.673 32.612 31.823 0.193 0.000 1.116 181 V HN 0.639 nan 8.190 nan 0.000 0.454 182 E N 2.232 122.475 120.200 0.073 0.000 2.404 182 E HA 0.043 4.393 4.350 -0.000 0.000 0.261 182 E C 0.482 177.103 176.600 0.036 0.000 1.074 182 E CA 0.025 56.453 56.400 0.046 0.000 0.917 182 E CB 0.986 30.708 29.700 0.037 0.000 0.965 182 E HN 0.662 nan 8.360 nan 0.000 0.433 183 D N 1.116 121.531 120.400 0.024 0.000 2.097 183 D HA -0.102 4.538 4.640 -0.000 0.000 0.195 183 D C 0.397 176.705 176.300 0.012 0.000 0.989 183 D CA 1.207 55.217 54.000 0.016 0.000 0.827 183 D CB -0.071 40.735 40.800 0.010 0.000 0.966 183 D HN 0.324 nan 8.370 nan 0.000 0.456 184 T N -1.747 112.815 114.554 0.013 0.000 2.885 184 T HA 0.498 4.848 4.350 -0.000 0.000 0.322 184 T C 0.113 174.820 174.700 0.011 0.000 1.387 184 T CA -0.850 61.257 62.100 0.010 0.000 1.041 184 T CB 3.280 72.151 68.868 0.005 0.000 1.287 184 T HN 0.049 nan 8.240 nan 0.000 0.491 185 R N 0.639 121.146 120.500 0.012 0.000 2.610 185 R HA 0.661 5.001 4.340 -0.000 0.000 0.171 185 R C -0.390 175.915 176.300 0.009 0.000 0.892 185 R CA 0.122 56.229 56.100 0.011 0.000 1.086 185 R CB 0.058 30.368 30.300 0.016 0.000 1.320 185 R HN 0.637 nan 8.270 nan 0.000 0.582 186 L N -1.024 120.205 121.223 0.011 0.000 2.671 186 L HA 0.732 5.072 4.340 -0.000 0.000 0.259 186 L C -1.641 175.234 176.870 0.009 0.000 1.021 186 L CA -0.029 54.816 54.840 0.009 0.000 0.871 186 L CB 2.227 44.293 42.059 0.010 0.000 1.472 186 L HN 0.455 nan 8.230 nan 0.000 0.410 187 G N 1.235 110.040 108.800 0.007 0.000 2.321 187 G HA2 0.047 4.007 3.960 -0.000 0.000 0.339 187 G HA3 0.047 4.007 3.960 -0.000 0.000 0.339 187 G C -0.445 174.457 174.900 0.003 0.000 1.518 187 G CA 0.025 45.128 45.100 0.006 0.000 0.994 187 G HN 0.992 nan 8.290 nan 0.000 0.668 188 Q N -0.514 119.288 119.800 0.002 0.000 2.119 188 Q HA 0.061 4.401 4.340 -0.000 0.000 0.201 188 Q C 1.221 177.220 176.000 -0.002 0.000 0.972 188 Q CA 0.764 56.567 55.803 0.001 0.000 0.847 188 Q CB 0.380 29.118 28.738 0.001 0.000 0.903 188 Q HN 0.390 nan 8.270 nan 0.000 0.433 189 R N 0.340 120.837 120.500 -0.005 0.000 2.514 189 R HA 0.248 4.588 4.340 -0.000 0.000 0.301 189 R C 0.478 176.772 176.300 -0.010 0.000 0.962 189 R CA 0.106 56.201 56.100 -0.009 0.000 0.882 189 R CB 1.421 31.713 30.300 -0.014 0.000 1.143 189 R HN 0.037 nan 8.270 nan 0.000 0.452 190 T N 1.104 115.652 114.554 -0.009 0.000 2.788 190 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 190 T C 0.197 174.890 174.700 -0.013 0.000 1.044 190 T CA 1.361 63.456 62.100 -0.008 0.000 1.139 190 T CB -0.244 68.620 68.868 -0.006 0.000 0.867 190 T HN 0.690 nan 8.240 nan 0.000 0.454 191 D N 2.484 122.872 120.400 -0.020 0.000 2.479 191 D HA 0.115 4.755 4.640 -0.000 0.000 0.253 191 D C -0.161 176.114 176.300 -0.041 0.000 1.278 191 D CA 0.298 54.280 54.000 -0.029 0.000 1.145 191 D CB -0.276 40.502 40.800 -0.037 0.000 1.118 191 D HN 0.349 nan 8.370 nan 0.000 0.513 192 L N 0.721 121.926 121.223 -0.030 0.000 2.327 192 L HA 0.393 4.733 4.340 -0.000 0.000 0.258 192 L C -0.530 176.330 176.870 -0.016 0.000 1.024 192 L CA -1.154 53.667 54.840 -0.032 0.000 0.825 192 L CB 2.184 44.235 42.059 -0.014 0.000 1.386 192 L HN -0.031 nan 8.230 nan 0.000 0.417 193 D N 0.656 121.049 120.400 -0.011 0.000 2.256 193 D HA 0.367 5.007 4.640 -0.000 0.000 0.246 193 D C -0.718 175.610 176.300 0.047 0.000 1.042 193 D CA -0.397 53.615 54.000 0.021 0.000 0.841 193 D CB 1.939 42.754 40.800 0.025 0.000 1.223 193 D HN 0.203 nan 8.370 nan 0.000 0.470 194 K N 2.894 123.330 120.400 0.060 0.000 2.579 194 K HA 0.327 4.647 4.320 -0.000 0.000 0.225 194 K C -1.408 175.249 176.600 0.095 0.000 0.992 194 K CA -0.769 55.559 56.287 0.069 0.000 1.018 194 K CB 0.537 33.067 32.500 0.051 0.000 1.249 194 K HN 0.299 nan 8.250 nan 0.000 0.489 195 L N 4.168 125.457 121.223 0.111 0.000 2.313 195 L HA 0.341 4.681 4.340 -0.000 0.000 0.282 195 L C -0.620 176.339 176.870 0.149 0.000 1.092 195 L CA 0.578 55.503 54.840 0.141 0.000 0.831 195 L CB 1.090 43.216 42.059 0.112 0.000 1.159 195 L HN 0.660 nan 8.230 nan 0.000 0.442 196 T N 4.489 119.142 114.554 0.165 0.000 2.840 196 T HA 0.622 4.972 4.350 -0.000 0.000 0.287 196 T C -0.629 174.186 174.700 0.191 0.000 0.991 196 T CA -0.767 61.419 62.100 0.143 0.000 0.964 196 T CB 0.884 69.795 68.868 0.072 0.000 0.954 196 T HN 0.699 nan 8.240 nan 0.000 0.438 197 L N 1.848 123.205 121.223 0.223 0.000 2.365 197 L HA 0.862 5.202 4.340 -0.000 0.000 0.273 197 L C -0.379 176.609 176.870 0.197 0.000 1.000 197 L CA -1.429 53.562 54.840 0.252 0.000 0.819 197 L CB 1.824 44.052 42.059 0.281 0.000 1.284 197 L HN 0.796 nan 8.230 nan 0.000 0.418 198 R N 3.835 124.399 120.500 0.106 0.000 2.343 198 R HA 0.761 5.101 4.340 -0.000 0.000 0.320 198 R C -1.208 175.062 176.300 -0.049 0.000 0.956 198 R CA -0.669 55.415 56.100 -0.027 0.000 0.836 198 R CB 1.416 31.646 30.300 -0.116 0.000 1.151 198 R HN 0.676 nan 8.270 nan 0.000 0.450 199 I N 1.955 122.546 120.570 0.035 0.000 2.525 199 I HA 0.415 4.585 4.170 -0.000 0.000 0.301 199 I C -0.313 175.799 176.117 -0.008 0.000 0.992 199 I CA -0.816 60.540 61.300 0.093 0.000 1.162 199 I CB 1.620 39.760 38.000 0.233 0.000 1.332 199 I HN 0.418 nan 8.210 nan 0.000 0.458 200 W N 4.050 125.411 121.300 0.102 0.000 2.532 200 W HA 0.426 5.086 4.660 -0.000 0.000 0.321 200 W C -0.477 176.068 176.519 0.043 0.000 1.037 200 W CA -0.532 56.822 57.345 0.015 0.000 1.220 200 W CB 2.304 31.702 29.460 -0.102 0.000 1.361 200 W HN 0.398 nan 8.180 nan 0.000 0.468 201 T N -1.307 113.406 114.554 0.266 0.000 2.863 201 T HA 0.149 4.499 4.350 -0.000 0.000 0.285 201 T C 0.744 175.523 174.700 0.131 0.000 1.009 201 T CA -0.646 61.557 62.100 0.171 0.000 0.989 201 T CB 2.165 71.116 68.868 0.139 0.000 1.004 201 T HN 0.374 nan 8.240 nan 0.000 0.455 202 D N 1.009 121.463 120.400 0.090 0.000 2.263 202 D HA 0.092 4.732 4.640 -0.000 0.000 0.208 202 D C 1.605 177.938 176.300 0.055 0.000 0.971 202 D CA 1.460 55.495 54.000 0.059 0.000 0.867 202 D CB -0.503 40.319 40.800 0.038 0.000 0.929 202 D HN 1.132 nan 8.370 nan 0.000 0.492 203 G N -0.590 108.246 108.800 0.060 0.000 2.699 203 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.198 203 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.198 203 G C 1.148 176.065 174.900 0.029 0.000 1.033 203 G CA 0.708 45.838 45.100 0.050 0.000 0.728 203 G HN 0.412 nan 8.290 nan 0.000 0.484 204 S N 0.050 115.755 115.700 0.007 0.000 2.390 204 S HA -0.045 4.425 4.470 -0.000 0.000 0.234 204 S C 1.523 176.116 174.600 -0.012 0.000 1.063 204 S CA 3.500 61.683 58.200 -0.028 0.000 1.108 204 S CB -0.613 62.556 63.200 -0.052 0.000 0.975 204 S HN 1.963 nan 8.310 nan 0.000 0.442 205 V N -2.818 117.105 119.914 0.015 0.000 3.181 205 V HA 0.791 4.911 4.120 -0.000 0.000 0.314 205 V C 0.100 176.229 176.094 0.057 0.000 1.173 205 V CA -0.570 61.747 62.300 0.028 0.000 1.052 205 V CB 1.204 33.042 31.823 0.024 0.000 1.123 205 V HN 0.192 nan 8.190 nan 0.000 0.454 206 T N 0.292 114.887 114.554 0.068 0.000 2.952 206 T HA 0.557 4.907 4.350 -0.000 0.000 0.286 206 T C -2.040 172.741 174.700 0.134 0.000 1.024 206 T CA -1.408 60.753 62.100 0.100 0.000 1.029 206 T CB 1.755 70.682 68.868 0.099 0.000 1.094 206 T HN 0.711 nan 8.240 nan 0.000 0.515 207 P HA -0.081 nan 4.420 nan 0.000 0.214 207 P C 1.642 179.109 177.300 0.277 0.000 1.169 207 P CA 0.903 64.179 63.100 0.293 0.000 0.908 207 P CB 0.045 31.960 31.700 0.359 0.000 0.791 208 L N -0.323 121.107 121.223 0.346 0.000 2.012 208 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 208 L C 2.352 179.220 176.870 -0.004 0.000 1.073 208 L CA 1.817 56.732 54.840 0.125 0.000 0.748 208 L CB -0.771 41.436 42.059 0.247 0.000 0.891 208 L HN -0.048 nan 8.230 nan 0.000 0.431 209 E N -0.023 120.206 120.200 0.048 0.000 2.065 209 E HA -0.329 4.021 4.350 -0.000 0.000 0.201 209 E C 2.110 178.703 176.600 -0.011 0.000 1.016 209 E CA 1.471 57.880 56.400 0.015 0.000 0.818 209 E CB -0.431 29.289 29.700 0.033 0.000 0.749 209 E HN 0.698 nan 8.360 nan 0.000 0.453 210 A N 1.797 124.623 122.820 0.010 0.000 1.851 210 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 210 A C 2.279 179.835 177.584 -0.046 0.000 1.195 210 A CA 1.547 53.586 52.037 0.003 0.000 0.622 210 A CB -0.849 18.179 19.000 0.046 0.000 0.831 210 A HN 0.239 nan 8.150 nan 0.000 0.444 211 L N 0.982 122.144 121.223 -0.102 0.000 2.034 211 L HA -0.293 4.047 4.340 -0.000 0.000 0.217 211 L C 1.878 178.638 176.870 -0.184 0.000 1.077 211 L CA 2.716 57.437 54.840 -0.197 0.000 0.769 211 L CB -1.207 40.572 42.059 -0.468 0.000 0.890 211 L HN 0.582 nan 8.230 nan 0.000 0.435 212 N N -1.406 117.192 118.700 -0.170 0.000 2.058 212 N HA -0.228 4.512 4.740 -0.000 0.000 0.191 212 N C 1.782 177.227 175.510 -0.108 0.000 1.037 212 N CA 1.382 54.343 53.050 -0.147 0.000 0.848 212 N CB -0.250 38.169 38.487 -0.114 0.000 1.021 212 N HN 0.525 nan 8.380 nan 0.000 0.422 213 Q N 0.619 120.373 119.800 -0.077 0.000 2.096 213 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 213 Q C 2.294 178.254 176.000 -0.066 0.000 0.982 213 Q CA 1.513 57.279 55.803 -0.062 0.000 0.850 213 Q CB -0.173 28.542 28.738 -0.039 0.000 0.901 213 Q HN 0.423 nan 8.270 nan 0.000 0.422 214 A N 0.317 123.101 122.820 -0.060 0.000 1.851 214 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 214 A C 2.322 179.865 177.584 -0.069 0.000 1.195 214 A CA 1.843 53.851 52.037 -0.048 0.000 0.622 214 A CB -1.077 17.898 19.000 -0.041 0.000 0.831 214 A HN 0.240 nan 8.150 nan 0.000 0.444 215 V N 0.341 120.195 119.914 -0.099 0.000 2.370 215 V HA -0.297 3.823 4.120 -0.000 0.000 0.252 215 V C 2.593 178.624 176.094 -0.106 0.000 1.068 215 V CA 2.342 64.574 62.300 -0.113 0.000 1.061 215 V CB -0.865 30.864 31.823 -0.157 0.000 0.656 215 V HN 0.533 nan 8.190 nan 0.000 0.455 216 E N -0.052 120.083 120.200 -0.108 0.000 2.047 216 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 216 E C 2.182 178.698 176.600 -0.140 0.000 0.987 216 E CA 1.423 57.754 56.400 -0.115 0.000 0.799 216 E CB -0.246 29.391 29.700 -0.104 0.000 0.752 216 E HN 0.624 nan 8.360 nan 0.000 0.449 217 I N 0.889 121.377 120.570 -0.136 0.000 2.335 217 I HA -0.269 3.901 4.170 -0.000 0.000 0.251 217 I C 2.499 178.483 176.117 -0.222 0.000 1.129 217 I CA 0.466 61.640 61.300 -0.210 0.000 1.402 217 I CB -0.247 37.679 38.000 -0.123 0.000 1.069 217 I HN 0.080 nan 8.210 nan 0.000 0.424 218 L N 1.102 122.278 121.223 -0.078 0.000 2.005 218 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 218 L C 2.691 179.542 176.870 -0.031 0.000 1.072 218 L CA 1.762 56.604 54.840 0.004 0.000 0.744 218 L CB -0.677 41.374 42.059 -0.013 0.000 0.895 218 L HN 0.087 nan 8.230 nan 0.000 0.433 219 R N -0.483 119.967 120.500 -0.084 0.000 2.083 219 R HA -0.208 4.132 4.340 -0.000 0.000 0.237 219 R C 2.257 178.466 176.300 -0.151 0.000 1.137 219 R CA 1.905 57.947 56.100 -0.097 0.000 0.951 219 R CB -0.335 29.900 30.300 -0.109 0.000 0.851 219 R HN 0.496 nan 8.270 nan 0.000 0.434 220 E N -0.762 119.304 120.200 -0.223 0.000 2.097 220 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 220 E C 1.962 178.317 176.600 -0.408 0.000 1.000 220 E CA 1.550 57.741 56.400 -0.348 0.000 0.804 220 E CB -0.065 29.423 29.700 -0.353 0.000 0.740 220 E HN 0.529 nan 8.360 nan 0.000 0.454 221 H N -0.341 118.665 119.070 -0.107 0.000 2.357 221 H HA -0.085 4.471 4.556 -0.000 0.000 0.301 221 H C 2.194 177.442 175.328 -0.132 0.000 1.082 221 H CA 0.761 56.831 56.048 0.036 0.000 1.342 221 H CB -0.213 29.568 29.762 0.031 0.000 1.389 221 H HN 0.107 nan 8.280 nan 0.000 0.511 222 L N 0.266 121.491 121.223 0.005 0.000 2.081 222 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 222 L C 2.657 179.543 176.870 0.027 0.000 1.080 222 L CA 1.791 56.653 54.840 0.036 0.000 0.754 222 L CB -1.128 40.964 42.059 0.055 0.000 0.893 222 L HN 0.255 nan 8.230 nan 0.000 0.433 223 T N -2.173 112.309 114.554 -0.119 0.000 2.915 223 T HA -0.189 4.161 4.350 -0.000 0.000 0.269 223 T C 1.532 176.183 174.700 -0.082 0.000 1.071 223 T CA 0.618 62.642 62.100 -0.127 0.000 1.132 223 T CB -0.246 68.468 68.868 -0.257 0.000 0.878 223 T HN 0.261 nan 8.240 nan 0.000 0.479 224 Y N 0.198 120.448 120.300 -0.084 0.000 2.797 224 Y HA 0.111 4.661 4.550 -0.000 0.000 0.307 224 Y C 1.289 177.132 175.900 -0.096 0.000 1.168 224 Y CA 0.042 58.073 58.100 -0.114 0.000 1.388 224 Y CB -1.062 37.300 38.460 -0.164 0.000 0.985 224 Y HN 0.400 nan 8.280 nan 0.000 0.545 225 F N -2.239 117.788 119.950 0.129 0.000 2.765 225 F HA -0.016 4.511 4.527 -0.000 0.000 0.302 225 F C 2.234 178.063 175.800 0.049 0.000 1.111 225 F CA -0.162 57.882 58.000 0.074 0.000 1.359 225 F CB 0.143 39.170 39.000 0.044 0.000 1.097 225 F HN -0.048 nan 8.300 nan 0.000 0.577 226 S N 1.043 116.872 115.700 0.215 0.000 2.404 226 S HA -0.174 4.296 4.470 -0.000 0.000 0.216 226 S C 0.928 175.588 174.600 0.100 0.000 1.039 226 S CA 1.095 59.371 58.200 0.126 0.000 1.062 226 S CB -0.552 62.699 63.200 0.084 0.000 1.046 226 S HN 0.421 nan 8.310 nan 0.000 0.415 227 N N 2.709 121.464 118.700 0.092 0.000 2.399 227 N HA 0.260 5.000 4.740 -0.000 0.000 0.259 227 N C -2.772 172.779 175.510 0.069 0.000 1.160 227 N CA -0.878 52.212 53.050 0.068 0.000 0.946 227 N CB 0.239 38.759 38.487 0.056 0.000 1.156 227 N HN 0.180 nan 8.380 nan 0.000 0.489 228 P HA 0.226 nan 4.420 nan 0.000 0.274 228 P C -0.387 176.936 177.300 0.038 0.000 1.260 228 P CA -0.231 62.898 63.100 0.050 0.000 0.793 228 P CB 0.588 32.308 31.700 0.034 0.000 1.048 229 Q N 0.000 119.819 119.800 0.032 0.000 2.315 229 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 229 Q CA 0.000 55.817 55.803 0.024 0.000 1.022 229 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481