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 3d5d_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDLALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.318 177.300 0.031 0.000 1.155 2 P CA 0.000 63.118 63.100 0.030 0.000 0.800 2 P CB 0.000 31.724 31.700 0.040 0.000 0.726 3 L N 2.772 124.007 121.223 0.020 0.000 2.382 3 L HA 0.405 4.745 4.340 -0.000 0.000 0.259 3 L C -0.083 176.760 176.870 -0.044 0.000 1.291 3 L CA 0.526 55.370 54.840 0.006 0.000 1.176 3 L CB -0.501 41.565 42.059 0.013 0.000 1.373 3 L HN 0.240 nan 8.230 nan 0.000 0.426 4 D N 2.317 122.687 120.400 -0.051 0.000 2.633 4 D HA 0.454 5.094 4.640 -0.000 0.000 0.198 4 D C -0.943 175.313 176.300 -0.074 0.000 1.273 4 D CA -0.422 53.523 54.000 -0.091 0.000 0.830 4 D CB 0.413 41.171 40.800 -0.070 0.000 1.771 4 D HN 0.159 nan 8.370 nan 0.000 0.547 5 L N 0.210 121.361 121.223 -0.120 0.000 2.933 5 L HA 0.676 5.016 4.340 -0.000 0.000 0.271 5 L C 0.970 177.774 176.870 -0.109 0.000 1.071 5 L CA -0.589 54.204 54.840 -0.078 0.000 0.938 5 L CB 1.476 43.526 42.059 -0.015 0.000 1.534 5 L HN 0.528 nan 8.230 nan 0.000 0.396 6 A N 0.158 122.945 122.820 -0.056 0.000 1.826 6 A HA -0.011 4.309 4.320 -0.000 0.000 0.214 6 A C 1.717 179.270 177.584 -0.051 0.000 1.212 6 A CA 1.360 53.369 52.037 -0.048 0.000 0.605 6 A CB -0.689 18.302 19.000 -0.015 0.000 0.861 6 A HN 0.617 nan 8.150 nan 0.000 0.447 7 L N 0.044 121.276 121.223 0.015 0.000 2.197 7 L HA -0.278 4.062 4.340 -0.000 0.000 0.215 7 L C 2.588 179.330 176.870 -0.213 0.000 1.095 7 L CA 1.935 56.830 54.840 0.092 0.000 0.764 7 L CB -0.495 41.782 42.059 0.362 0.000 0.897 7 L HN 0.593 nan 8.230 nan 0.000 0.436 8 K N 0.984 121.081 120.400 -0.506 0.000 1.969 8 K HA -0.238 4.082 4.320 -0.000 0.000 0.223 8 K C 2.072 178.474 176.600 -0.331 0.000 1.048 8 K CA 1.859 57.630 56.287 -0.859 0.000 0.983 8 K CB -0.199 31.890 32.500 -0.686 0.000 0.738 8 K HN 0.185 nan 8.250 nan 0.000 0.446 9 R N 0.605 120.921 120.500 -0.308 0.000 2.285 9 R HA -0.048 4.292 4.340 -0.000 0.000 0.213 9 R C 2.319 178.641 176.300 0.037 0.000 1.068 9 R CA 0.972 56.967 56.100 -0.176 0.000 1.004 9 R CB -0.033 30.134 30.300 -0.221 0.000 0.873 9 R HN 0.327 nan 8.270 nan 0.000 0.467 10 K N -0.093 120.330 120.400 0.037 0.000 2.026 10 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 10 K C 1.823 178.523 176.600 0.166 0.000 1.048 10 K CA 1.512 57.856 56.287 0.095 0.000 0.929 10 K CB -0.210 32.357 32.500 0.112 0.000 0.713 10 K HN 0.184 nan 8.250 nan 0.000 0.439 11 Y N 0.508 120.874 120.300 0.110 0.000 2.242 11 Y HA -0.255 4.295 4.550 -0.000 0.000 0.291 11 Y C 1.666 177.603 175.900 0.060 0.000 1.137 11 Y CA 1.295 59.467 58.100 0.120 0.000 1.181 11 Y CB -0.124 38.437 38.460 0.169 0.000 0.989 11 Y HN 0.001 nan 8.280 nan 0.000 0.527 12 Y N 1.154 121.440 120.300 -0.024 0.000 2.113 12 Y HA -0.167 4.383 4.550 -0.000 0.000 0.269 12 Y C 1.524 177.343 175.900 -0.135 0.000 1.098 12 Y CA 1.722 59.764 58.100 -0.098 0.000 1.083 12 Y CB -0.958 37.471 38.460 -0.050 0.000 0.997 12 Y HN 0.231 nan 8.280 nan 0.000 0.476 13 E N 0.725 120.991 120.200 0.110 0.000 2.201 13 E HA 0.215 4.565 4.350 -0.000 0.000 0.272 13 E C 0.079 176.684 176.600 0.009 0.000 1.228 13 E CA 0.148 56.566 56.400 0.029 0.000 1.305 13 E CB 0.505 30.219 29.700 0.023 0.000 1.381 13 E HN 0.649 nan 8.360 nan 0.000 0.475 14 E N 0.458 120.649 120.200 -0.015 0.000 1.966 14 E HA -0.125 4.225 4.350 -0.000 0.000 0.264 14 E C 0.941 177.529 176.600 -0.021 0.000 1.066 14 E CA 0.454 56.853 56.400 -0.002 0.000 1.866 14 E CB -0.308 29.409 29.700 0.028 0.000 3.448 14 E HN 0.185 nan 8.360 nan 0.000 1.014 15 V N 2.155 122.046 119.914 -0.038 0.000 2.323 15 V HA -0.139 3.981 4.120 -0.000 0.000 0.244 15 V C 2.483 178.473 176.094 -0.174 0.000 1.041 15 V CA 2.285 64.551 62.300 -0.056 0.000 1.025 15 V CB -0.677 31.152 31.823 0.010 0.000 0.656 15 V HN 0.204 nan 8.190 nan 0.000 0.451 16 R N 1.258 121.533 120.500 -0.374 0.000 2.115 16 R HA -0.162 4.178 4.340 -0.000 0.000 0.239 16 R C 0.041 176.242 176.300 -0.164 0.000 1.133 16 R CA 2.590 58.452 56.100 -0.398 0.000 0.935 16 R CB -1.678 28.345 30.300 -0.462 0.000 0.853 16 R HN 0.479 nan 8.270 nan 0.000 0.433 17 P HA -0.126 nan 4.420 nan 0.000 0.216 17 P C 0.601 177.898 177.300 -0.005 0.000 1.153 17 P CA 1.430 64.504 63.100 -0.042 0.000 0.848 17 P CB 0.005 31.686 31.700 -0.032 0.000 0.787 18 E N -0.122 120.077 120.200 -0.002 0.000 2.153 18 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 18 E C 2.092 178.733 176.600 0.069 0.000 0.988 18 E CA 0.799 57.219 56.400 0.032 0.000 0.811 18 E CB -1.032 28.691 29.700 0.038 0.000 0.746 18 E HN 0.254 nan 8.360 nan 0.000 0.466 19 L N 0.097 121.359 121.223 0.066 0.000 2.376 19 L HA -0.061 4.279 4.340 -0.000 0.000 0.219 19 L C 1.447 178.442 176.870 0.209 0.000 1.133 19 L CA 0.236 55.161 54.840 0.143 0.000 0.816 19 L CB -0.170 41.952 42.059 0.105 0.000 0.933 19 L HN 0.193 nan 8.230 nan 0.000 0.449 20 I N -0.526 120.125 120.570 0.136 0.000 3.251 20 I HA -0.094 4.076 4.170 -0.000 0.000 0.277 20 I C 2.395 178.556 176.117 0.073 0.000 1.268 20 I CA 0.908 62.286 61.300 0.130 0.000 1.449 20 I CB -0.752 37.294 38.000 0.078 0.000 1.083 20 I HN 0.328 nan 8.210 nan 0.000 0.464 21 R N 1.373 121.913 120.500 0.066 0.000 2.072 21 R HA 0.083 4.423 4.340 -0.000 0.000 0.214 21 R C 2.324 178.637 176.300 0.022 0.000 1.168 21 R CA 0.297 56.416 56.100 0.032 0.000 1.020 21 R CB 0.088 30.404 30.300 0.025 0.000 0.914 21 R HN 0.076 nan 8.270 nan 0.000 0.449 22 R N -0.940 119.603 120.500 0.072 0.000 2.193 22 R HA -0.089 4.251 4.340 -0.000 0.000 0.229 22 R C 1.065 177.311 176.300 -0.089 0.000 1.110 22 R CA 1.357 57.483 56.100 0.043 0.000 0.988 22 R CB 0.057 30.469 30.300 0.186 0.000 0.871 22 R HN 0.258 nan 8.270 nan 0.000 0.458 23 F N -1.681 118.209 119.950 -0.100 0.000 2.334 23 F HA 0.305 4.832 4.527 -0.000 0.000 0.269 23 F C 0.805 176.449 175.800 -0.261 0.000 0.879 23 F CA 0.663 58.544 58.000 -0.198 0.000 1.102 23 F CB 0.483 39.314 39.000 -0.281 0.000 1.032 23 F HN 0.099 nan 8.300 nan 0.000 0.782 24 G N 0.566 109.333 108.800 -0.054 0.000 2.767 24 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 24 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 24 G C -1.358 173.384 174.900 -0.264 0.000 1.213 24 G CA -0.696 44.356 45.100 -0.080 0.000 0.803 24 G HN 0.165 nan 8.290 nan 0.000 0.603 25 Y N -0.279 120.049 120.300 0.046 0.000 3.068 25 Y HA 0.722 5.272 4.550 -0.000 0.000 0.302 25 Y C 1.380 177.295 175.900 0.027 0.000 1.610 25 Y CA -0.033 58.089 58.100 0.037 0.000 1.078 25 Y CB 1.156 39.629 38.460 0.022 0.000 1.418 25 Y HN 0.664 nan 8.280 nan 0.000 0.525 26 Q N 0.175 120.129 119.800 0.256 0.000 2.589 26 Q HA 0.155 4.495 4.340 -0.000 0.000 0.216 26 Q C -0.504 175.560 176.000 0.105 0.000 0.774 26 Q CA 0.070 55.956 55.803 0.139 0.000 0.909 26 Q CB 0.574 29.384 28.738 0.121 0.000 1.283 26 Q HN 0.705 nan 8.270 nan 0.000 0.597 27 N N 0.212 118.975 118.700 0.105 0.000 2.443 27 N HA 0.156 4.896 4.740 -0.000 0.000 0.295 27 N C 0.958 176.446 175.510 -0.036 0.000 1.076 27 N CA -0.114 52.979 53.050 0.072 0.000 0.919 27 N CB 2.034 40.609 38.487 0.146 0.000 1.176 27 N HN 0.015 nan 8.380 nan 0.000 0.487 28 V N 2.523 122.350 119.914 -0.145 0.000 2.469 28 V HA -0.193 3.927 4.120 -0.000 0.000 0.251 28 V C 0.926 176.772 176.094 -0.413 0.000 1.064 28 V CA 1.423 63.504 62.300 -0.365 0.000 1.066 28 V CB -0.655 30.814 31.823 -0.590 0.000 0.667 28 V HN 0.734 nan 8.190 nan 0.000 0.461 29 W N 0.175 121.436 121.300 -0.066 0.000 3.434 29 W HA 0.212 4.872 4.660 -0.000 0.000 0.297 29 W C 1.913 178.365 176.519 -0.112 0.000 1.295 29 W CA -0.090 57.215 57.345 -0.067 0.000 1.731 29 W CB -0.357 29.082 29.460 -0.035 0.000 1.070 29 W HN 0.282 nan 8.180 nan 0.000 0.726 30 E N -0.268 119.887 120.200 -0.075 0.000 2.290 30 E HA -0.010 4.340 4.350 -0.000 0.000 0.199 30 E C 0.756 176.986 176.600 -0.617 0.000 0.912 30 E CA -0.051 56.201 56.400 -0.246 0.000 0.924 30 E CB 0.183 29.765 29.700 -0.197 0.000 0.901 30 E HN -0.114 nan 8.360 nan 0.000 0.487 31 V N 3.763 123.243 119.914 -0.725 0.000 2.557 31 V HA 0.019 4.139 4.120 -0.000 0.000 0.301 31 V C -2.432 173.517 176.094 -0.242 0.000 1.026 31 V CA -1.490 60.409 62.300 -0.669 0.000 1.137 31 V CB 0.576 32.173 31.823 -0.377 0.000 0.917 31 V HN -0.027 nan 8.190 nan 0.000 0.484 32 P HA 0.091 nan 4.420 nan 0.000 0.257 32 P C -1.179 176.210 177.300 0.149 0.000 1.189 32 P CA 0.461 63.566 63.100 0.008 0.000 0.780 32 P CB 0.058 31.774 31.700 0.028 0.000 0.772 33 R N 3.524 124.062 120.500 0.064 0.000 2.294 33 R HA 0.390 4.730 4.340 -0.000 0.000 0.319 33 R C -0.192 176.012 176.300 -0.159 0.000 0.984 33 R CA -0.874 55.193 56.100 -0.055 0.000 0.861 33 R CB 0.583 30.866 30.300 -0.028 0.000 1.104 33 R HN 0.388 nan 8.270 nan 0.000 0.451 34 L N 4.340 125.366 121.223 -0.328 0.000 2.477 34 L HA 0.041 4.381 4.340 -0.000 0.000 0.272 34 L C 0.245 176.939 176.870 -0.293 0.000 1.157 34 L CA 0.871 55.539 54.840 -0.286 0.000 0.889 34 L CB 0.475 42.312 42.059 -0.370 0.000 1.158 34 L HN 0.903 nan 8.230 nan 0.000 0.473 35 E N 3.192 123.265 120.200 -0.212 0.000 2.614 35 E HA 0.145 4.495 4.350 -0.000 0.000 0.201 35 E C -0.088 176.422 176.600 -0.150 0.000 0.889 35 E CA -0.195 56.110 56.400 -0.157 0.000 1.564 35 E CB 0.256 29.915 29.700 -0.069 0.000 1.623 35 E HN 0.360 nan 8.360 nan 0.000 0.898 36 K N 1.156 121.479 120.400 -0.128 0.000 2.345 36 K HA 0.652 4.972 4.320 -0.000 0.000 0.255 36 K C -1.598 174.940 176.600 -0.104 0.000 0.934 36 K CA -0.960 55.265 56.287 -0.103 0.000 0.801 36 K CB 2.033 34.493 32.500 -0.065 0.000 1.137 36 K HN -0.006 nan 8.250 nan 0.000 0.424 37 V N 4.403 124.249 119.914 -0.114 0.000 2.623 37 V HA 0.426 4.546 4.120 -0.000 0.000 0.304 37 V C -0.848 175.167 176.094 -0.132 0.000 1.054 37 V CA -0.831 61.405 62.300 -0.107 0.000 0.882 37 V CB 1.914 33.664 31.823 -0.121 0.000 1.002 37 V HN 0.580 nan 8.190 nan 0.000 0.424 38 V N 5.266 125.116 119.914 -0.106 0.000 3.074 38 V HA 0.661 4.781 4.120 -0.000 0.000 0.314 38 V C -0.393 175.631 176.094 -0.117 0.000 1.117 38 V CA -0.689 61.543 62.300 -0.113 0.000 1.014 38 V CB 2.402 34.181 31.823 -0.074 0.000 1.057 38 V HN 0.708 nan 8.190 nan 0.000 0.438 39 I N 1.436 121.933 120.570 -0.121 0.000 3.108 39 I HA 0.586 4.756 4.170 -0.000 0.000 0.312 39 I C -0.509 175.571 176.117 -0.062 0.000 1.095 39 I CA -0.615 60.629 61.300 -0.093 0.000 1.000 39 I CB 2.383 40.298 38.000 -0.143 0.000 1.229 39 I HN 0.750 nan 8.210 nan 0.000 0.454 40 N N 1.620 120.297 118.700 -0.038 0.000 2.859 40 N HA 0.346 5.086 4.740 -0.000 0.000 0.250 40 N C -2.120 173.377 175.510 -0.022 0.000 1.341 40 N CA -0.541 52.489 53.050 -0.034 0.000 0.881 40 N CB 2.414 40.882 38.487 -0.031 0.000 1.516 40 N HN 0.603 nan 8.380 nan 0.000 0.503 41 Q N 0.801 120.586 119.800 -0.026 0.000 2.374 41 Q HA 0.270 4.610 4.340 -0.000 0.000 0.250 41 Q C -0.535 175.450 176.000 -0.025 0.000 0.918 41 Q CA -0.737 55.053 55.803 -0.021 0.000 0.778 41 Q CB 1.974 30.699 28.738 -0.022 0.000 1.328 41 Q HN 0.690 nan 8.270 nan 0.000 0.445 42 G N 2.795 111.579 108.800 -0.027 0.000 2.526 42 G HA2 0.198 4.158 3.960 -0.000 0.000 0.293 42 G HA3 0.198 4.158 3.960 -0.000 0.000 0.293 42 G C -0.245 174.634 174.900 -0.034 0.000 0.882 42 G CA -0.081 44.999 45.100 -0.034 0.000 1.656 42 G HN 0.333 nan 8.290 nan 0.000 0.474 43 L N 3.619 124.825 121.223 -0.028 0.000 2.598 43 L HA 0.324 4.663 4.340 -0.000 0.000 0.241 43 L C 1.675 178.532 176.870 -0.021 0.000 1.244 43 L CA -0.299 54.526 54.840 -0.025 0.000 1.198 43 L CB 0.863 42.909 42.059 -0.021 0.000 1.448 43 L HN 0.463 nan 8.230 nan 0.000 0.406 44 G N -0.230 108.553 108.800 -0.028 0.000 2.572 44 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.216 44 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.216 44 G C 1.218 176.113 174.900 -0.009 0.000 1.133 44 G CA 0.162 45.250 45.100 -0.019 0.000 0.791 44 G HN 0.572 nan 8.290 nan 0.000 0.538 45 E N 0.830 121.020 120.200 -0.017 0.000 2.076 45 E HA 0.098 4.448 4.350 -0.000 0.000 0.190 45 E C 2.372 178.968 176.600 -0.005 0.000 0.979 45 E CA 0.717 57.111 56.400 -0.010 0.000 0.807 45 E CB -0.095 29.596 29.700 -0.015 0.000 0.761 45 E HN 0.313 nan 8.360 nan 0.000 0.454 46 A N 1.627 124.441 122.820 -0.009 0.000 2.265 46 A HA -0.033 4.287 4.320 -0.000 0.000 0.213 46 A C 1.758 179.339 177.584 -0.005 0.000 1.255 46 A CA 0.206 52.238 52.037 -0.008 0.000 0.862 46 A CB -0.285 18.707 19.000 -0.013 0.000 0.852 46 A HN -0.039 nan 8.150 nan 0.000 0.484 47 K N 0.830 121.230 120.400 0.000 0.000 1.980 47 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 47 K C 1.471 178.074 176.600 0.005 0.000 1.043 47 K CA 1.778 58.068 56.287 0.005 0.000 0.938 47 K CB -0.299 32.209 32.500 0.013 0.000 0.724 47 K HN 0.597 nan 8.250 nan 0.000 0.438 48 E N 0.497 120.701 120.200 0.008 0.000 2.085 48 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 48 E C -0.264 176.337 176.600 0.002 0.000 0.994 48 E CA 1.004 57.408 56.400 0.007 0.000 0.801 48 E CB 0.034 29.740 29.700 0.009 0.000 0.743 48 E HN 0.312 nan 8.360 nan 0.000 0.453 49 D N -0.588 119.812 120.400 0.000 0.000 2.473 49 D HA 0.212 4.852 4.640 -0.000 0.000 0.226 49 D C 0.083 176.380 176.300 -0.005 0.000 1.089 49 D CA -0.066 53.932 54.000 -0.003 0.000 0.883 49 D CB 1.423 42.221 40.800 -0.004 0.000 1.029 49 D HN 0.043 nan 8.370 nan 0.000 0.517 50 A N 2.818 125.634 122.820 -0.005 0.000 2.067 50 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 50 A C 2.032 179.611 177.584 -0.009 0.000 1.158 50 A CA 0.953 52.986 52.037 -0.007 0.000 0.661 50 A CB -0.022 18.974 19.000 -0.006 0.000 0.801 50 A HN 0.351 nan 8.150 nan 0.000 0.452 51 R N -0.291 120.204 120.500 -0.008 0.000 2.061 51 R HA -0.051 4.289 4.340 -0.000 0.000 0.230 51 R C 1.727 178.020 176.300 -0.012 0.000 1.140 51 R CA 1.489 57.583 56.100 -0.010 0.000 0.940 51 R CB -0.430 29.865 30.300 -0.009 0.000 0.839 51 R HN 0.401 nan 8.270 nan 0.000 0.429 52 I N 1.448 122.011 120.570 -0.012 0.000 2.530 52 I HA -0.204 3.966 4.170 -0.000 0.000 0.257 52 I C 2.246 178.353 176.117 -0.016 0.000 1.179 52 I CA 0.866 62.157 61.300 -0.014 0.000 1.440 52 I CB -1.008 36.985 38.000 -0.013 0.000 1.087 52 I HN 0.197 nan 8.210 nan 0.000 0.440 53 L N 1.299 122.513 121.223 -0.015 0.000 2.027 53 L HA -0.135 4.205 4.340 -0.000 0.000 0.206 53 L C 2.373 179.231 176.870 -0.020 0.000 1.074 53 L CA 1.834 56.664 54.840 -0.017 0.000 0.745 53 L CB -0.763 41.287 42.059 -0.014 0.000 0.898 53 L HN 0.188 nan 8.230 nan 0.000 0.433 54 E N -0.499 119.690 120.200 -0.018 0.000 2.110 54 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 54 E C 2.068 178.654 176.600 -0.023 0.000 0.988 54 E CA 1.124 57.512 56.400 -0.020 0.000 0.804 54 E CB -0.081 29.609 29.700 -0.017 0.000 0.745 54 E HN 0.297 nan 8.360 nan 0.000 0.458 55 K N 1.533 121.920 120.400 -0.022 0.000 2.001 55 K HA -0.187 4.133 4.320 -0.000 0.000 0.214 55 K C 1.922 178.505 176.600 -0.029 0.000 1.050 55 K CA 1.809 58.081 56.287 -0.024 0.000 0.934 55 K CB -0.631 31.855 32.500 -0.023 0.000 0.718 55 K HN 0.088 nan 8.250 nan 0.000 0.443 56 A N 0.394 123.197 122.820 -0.029 0.000 1.908 56 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 56 A C 2.393 179.951 177.584 -0.042 0.000 1.181 56 A CA 2.396 54.413 52.037 -0.033 0.000 0.627 56 A CB -1.173 17.810 19.000 -0.029 0.000 0.818 56 A HN 0.485 nan 8.150 nan 0.000 0.445 57 A N 0.298 123.096 122.820 -0.038 0.000 1.877 57 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 57 A C 2.251 179.807 177.584 -0.046 0.000 1.186 57 A CA 1.879 53.890 52.037 -0.043 0.000 0.620 57 A CB -0.747 18.231 19.000 -0.035 0.000 0.822 57 A HN 0.802 nan 8.150 nan 0.000 0.443 58 Q N -0.396 119.381 119.800 -0.038 0.000 2.079 58 Q HA -0.197 4.143 4.340 -0.000 0.000 0.200 58 Q C 1.681 177.655 176.000 -0.043 0.000 0.974 58 Q CA 1.558 57.339 55.803 -0.036 0.000 0.840 58 Q CB -0.539 28.183 28.738 -0.027 0.000 0.898 58 Q HN 0.734 nan 8.270 nan 0.000 0.430 59 E N 1.331 121.503 120.200 -0.046 0.000 2.049 59 E HA -0.198 4.152 4.350 -0.000 0.000 0.198 59 E C 2.186 178.732 176.600 -0.090 0.000 1.007 59 E CA 1.339 57.705 56.400 -0.056 0.000 0.809 59 E CB -0.321 29.349 29.700 -0.050 0.000 0.749 59 E HN 0.334 nan 8.360 nan 0.000 0.450 60 L N 1.246 122.409 121.223 -0.099 0.000 2.043 60 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 60 L C 2.343 179.141 176.870 -0.120 0.000 1.075 60 L CA 2.202 56.961 54.840 -0.135 0.000 0.752 60 L CB -1.074 40.919 42.059 -0.110 0.000 0.891 60 L HN 0.105 nan 8.230 nan 0.000 0.432 61 A N 0.084 122.856 122.820 -0.081 0.000 1.927 61 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 61 A C 2.189 179.743 177.584 -0.050 0.000 1.185 61 A CA 2.198 54.199 52.037 -0.060 0.000 0.639 61 A CB -0.699 18.276 19.000 -0.042 0.000 0.820 61 A HN 0.494 nan 8.150 nan 0.000 0.451 62 L N -0.075 121.117 121.223 -0.052 0.000 1.988 62 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 62 L C 2.564 179.413 176.870 -0.034 0.000 1.071 62 L CA 1.999 56.820 54.840 -0.031 0.000 0.744 62 L CB -0.763 41.281 42.059 -0.024 0.000 0.893 62 L HN 0.662 nan 8.230 nan 0.000 0.433 63 I N -4.114 116.384 120.570 -0.120 0.000 2.567 63 I HA -0.218 3.952 4.170 -0.000 0.000 0.257 63 I C 2.253 178.372 176.117 0.003 0.000 1.184 63 I CA 1.930 63.102 61.300 -0.213 0.000 1.451 63 I CB -0.622 36.862 38.000 -0.860 0.000 1.089 63 I HN 0.266 nan 8.210 nan 0.000 0.441 64 T N 0.203 114.749 114.554 -0.012 0.000 3.040 64 T HA 0.282 4.632 4.350 -0.000 0.000 0.252 64 T C 1.434 176.171 174.700 0.061 0.000 1.064 64 T CA 0.884 63.004 62.100 0.034 0.000 1.110 64 T CB -0.383 68.399 68.868 -0.144 0.000 0.921 64 T HN 0.774 nan 8.240 nan 0.000 0.480 65 G N 1.545 110.364 108.800 0.033 0.000 2.198 65 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.257 65 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.257 65 G C -0.127 174.780 174.900 0.012 0.000 1.042 65 G CA 0.893 46.015 45.100 0.036 0.000 0.791 65 G HN 0.696 nan 8.290 nan 0.000 0.502 66 Q N -1.243 118.547 119.800 -0.017 0.000 3.249 66 Q HA 0.631 4.971 4.340 -0.000 0.000 0.356 66 Q C -0.708 175.272 176.000 -0.034 0.000 0.851 66 Q CA -0.916 54.870 55.803 -0.027 0.000 0.846 66 Q CB 0.967 29.676 28.738 -0.049 0.000 1.530 66 Q HN 0.253 nan 8.270 nan 0.000 0.443 67 K N 2.359 122.735 120.400 -0.040 0.000 2.394 67 K HA 0.455 4.775 4.320 -0.000 0.000 0.260 67 K C -2.460 174.111 176.600 -0.047 0.000 0.967 67 K CA -1.728 54.536 56.287 -0.037 0.000 0.855 67 K CB 1.670 34.153 32.500 -0.028 0.000 1.101 67 K HN 0.372 nan 8.250 nan 0.000 0.433 68 P HA 0.043 nan 4.420 nan 0.000 0.269 68 P C -0.937 176.337 177.300 -0.044 0.000 1.215 68 P CA -0.188 62.881 63.100 -0.053 0.000 0.780 68 P CB 1.037 32.709 31.700 -0.048 0.000 0.898 69 A N 1.501 124.294 122.820 -0.046 0.000 2.486 69 A HA 0.754 5.074 4.320 -0.000 0.000 0.289 69 A C -0.656 176.907 177.584 -0.035 0.000 1.176 69 A CA -0.553 51.461 52.037 -0.038 0.000 0.757 69 A CB 1.649 20.625 19.000 -0.040 0.000 1.337 69 A HN 0.423 nan 8.150 nan 0.000 0.423 70 V N -2.245 117.652 119.914 -0.029 0.000 2.656 70 V HA 0.882 5.002 4.120 -0.000 0.000 0.307 70 V C -0.486 175.593 176.094 -0.024 0.000 1.051 70 V CA 0.133 62.417 62.300 -0.026 0.000 0.893 70 V CB 1.369 33.179 31.823 -0.021 0.000 0.999 70 V HN 1.363 nan 8.190 nan 0.000 0.426 71 T N 4.583 119.123 114.554 -0.023 0.000 3.160 71 T HA 0.466 4.816 4.350 -0.000 0.000 0.344 71 T C 0.073 174.763 174.700 -0.017 0.000 0.981 71 T CA -0.565 61.523 62.100 -0.020 0.000 1.170 71 T CB 0.286 69.139 68.868 -0.023 0.000 1.016 71 T HN 0.940 nan 8.240 nan 0.000 0.492 72 R N 1.783 122.275 120.500 -0.014 0.000 2.783 72 R HA 0.734 5.074 4.340 -0.000 0.000 0.276 72 R C 1.097 177.391 176.300 -0.009 0.000 1.223 72 R CA -0.383 55.711 56.100 -0.010 0.000 1.173 72 R CB 0.259 30.554 30.300 -0.007 0.000 1.157 72 R HN 0.643 nan 8.270 nan 0.000 0.600 73 A N 0.373 123.191 122.820 -0.005 0.000 2.301 73 A HA 0.255 4.575 4.320 -0.000 0.000 0.287 73 A C 0.587 178.171 177.584 -0.001 0.000 1.274 73 A CA 0.158 52.194 52.037 -0.002 0.000 0.865 73 A CB 0.496 19.497 19.000 0.003 0.000 1.324 73 A HN 0.664 nan 8.150 nan 0.000 0.508 74 K N -2.308 118.092 120.400 0.001 0.000 2.864 74 K HA 0.183 4.503 4.320 -0.000 0.000 0.192 74 K C 1.271 177.873 176.600 0.004 0.000 1.576 74 K CA 0.224 56.512 56.287 0.001 0.000 1.283 74 K CB 0.056 32.555 32.500 -0.001 0.000 1.778 74 K HN 0.440 nan 8.250 nan 0.000 0.611 75 K N 0.540 120.944 120.400 0.006 0.000 2.353 75 K HA 0.204 4.524 4.320 -0.000 0.000 0.191 75 K C -0.408 176.199 176.600 0.012 0.000 1.102 75 K CA 0.620 56.912 56.287 0.009 0.000 1.131 75 K CB -0.388 32.120 32.500 0.012 0.000 1.566 75 K HN 0.028 nan 8.250 nan 0.000 0.490 76 S N 0.490 116.201 115.700 0.018 0.000 2.486 76 S HA 0.199 4.669 4.470 -0.000 0.000 0.184 76 S C -0.703 173.916 174.600 0.032 0.000 0.774 76 S CA -0.558 57.655 58.200 0.021 0.000 0.995 76 S CB 0.283 63.491 63.200 0.014 0.000 1.427 76 S HN 0.241 nan 8.310 nan 0.000 0.398 77 I N 3.808 124.407 120.570 0.050 0.000 2.455 77 I HA 0.031 4.201 4.170 -0.000 0.000 0.303 77 I C 1.959 178.113 176.117 0.061 0.000 1.180 77 I CA 0.344 61.693 61.300 0.081 0.000 1.469 77 I CB -0.533 37.549 38.000 0.136 0.000 1.480 77 I HN 0.720 nan 8.210 nan 0.000 0.669 78 S N 4.637 120.352 115.700 0.025 0.000 2.382 78 S HA -0.200 4.270 4.470 -0.000 0.000 0.228 78 S C 1.493 176.060 174.600 -0.055 0.000 1.027 78 S CA 1.042 59.236 58.200 -0.009 0.000 0.991 78 S CB -0.187 63.002 63.200 -0.018 0.000 0.823 78 S HN 0.580 nan 8.310 nan 0.000 0.469 79 N N 1.451 120.102 118.700 -0.083 0.000 2.120 79 N HA 0.045 4.785 4.740 -0.000 0.000 0.188 79 N C 0.183 175.390 175.510 -0.506 0.000 1.024 79 N CA 1.075 53.944 53.050 -0.301 0.000 0.852 79 N CB -0.470 37.825 38.487 -0.320 0.000 1.003 79 N HN 0.572 nan 8.380 nan 0.000 0.424 80 F N 0.259 120.208 119.950 -0.002 0.000 2.831 80 F HA 0.353 4.880 4.527 -0.000 0.000 0.355 80 F C 0.319 176.118 175.800 -0.003 0.000 1.341 80 F CA -0.524 57.475 58.000 -0.002 0.000 1.201 80 F CB 0.262 39.261 39.000 -0.002 0.000 1.058 80 F HN -0.204 nan 8.300 nan 0.000 0.514 81 K N -0.504 119.946 120.400 0.083 0.000 3.547 81 K HA -0.201 4.119 4.320 -0.000 0.000 0.309 81 K C -0.345 176.288 176.600 0.054 0.000 1.324 81 K CA 0.791 57.112 56.287 0.056 0.000 0.988 81 K CB -1.601 30.938 32.500 0.065 0.000 1.261 81 K HN 0.337 nan 8.250 nan 0.000 0.444 82 L N 0.871 122.135 121.223 0.068 0.000 2.334 82 L HA 0.532 4.872 4.340 -0.000 0.000 0.276 82 L C 0.972 177.863 176.870 0.036 0.000 1.014 82 L CA -0.853 54.015 54.840 0.048 0.000 0.815 82 L CB 1.694 43.783 42.059 0.051 0.000 1.268 82 L HN 0.184 nan 8.230 nan 0.000 0.428 83 R N 1.397 121.910 120.500 0.023 0.000 2.818 83 R HA 0.269 4.609 4.340 -0.000 0.000 0.098 83 R C 1.275 177.582 176.300 0.012 0.000 0.924 83 R CA -0.357 55.753 56.100 0.016 0.000 0.742 83 R CB -0.314 29.993 30.300 0.011 0.000 0.639 83 R HN 0.215 nan 8.270 nan 0.000 0.355 84 K N 0.891 121.295 120.400 0.008 0.000 2.137 84 K HA -0.207 4.113 4.320 -0.000 0.000 0.216 84 K C 0.963 177.566 176.600 0.004 0.000 1.052 84 K CA 3.028 59.318 56.287 0.005 0.000 0.939 84 K CB -0.940 31.561 32.500 0.003 0.000 0.724 84 K HN 0.924 nan 8.250 nan 0.000 0.465 85 G N -2.103 106.700 108.800 0.005 0.000 2.148 85 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.120 85 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.120 85 G C 0.339 175.239 174.900 0.001 0.000 1.034 85 G CA 0.321 45.423 45.100 0.003 0.000 0.710 85 G HN 0.208 nan 8.290 nan 0.000 0.495 86 M N -0.018 119.584 119.600 0.002 0.000 2.193 86 M HA 0.231 4.711 4.480 -0.000 0.000 0.265 86 M C -0.116 176.183 176.300 -0.000 0.000 1.071 86 M CA 0.954 56.254 55.300 0.000 0.000 1.140 86 M CB -1.777 30.824 32.600 0.001 0.000 1.369 86 M HN 0.153 nan 8.290 nan 0.000 0.423 87 P HA -0.041 nan 4.420 nan 0.000 0.216 87 P C -0.061 177.237 177.300 -0.003 0.000 1.057 87 P CA 1.145 64.246 63.100 0.002 0.000 0.932 87 P CB 0.179 31.883 31.700 0.007 0.000 0.567 88 I N -4.709 115.858 120.570 -0.005 0.000 2.614 88 I HA 0.548 4.718 4.170 -0.000 0.000 0.300 88 I C -1.612 174.496 176.117 -0.014 0.000 1.825 88 I CA -0.178 61.115 61.300 -0.010 0.000 0.951 88 I CB 1.164 39.157 38.000 -0.012 0.000 1.487 88 I HN 0.290 nan 8.210 nan 0.000 0.581 89 G N 5.805 114.595 108.800 -0.017 0.000 2.682 89 G HA2 0.622 4.582 3.960 -0.000 0.000 0.300 89 G HA3 0.622 4.582 3.960 -0.000 0.000 0.300 89 G C -2.264 172.620 174.900 -0.025 0.000 1.391 89 G CA -0.578 44.509 45.100 -0.022 0.000 0.990 89 G HN 0.572 nan 8.290 nan 0.000 0.501 90 L N 2.234 123.440 121.223 -0.029 0.000 2.280 90 L HA 0.636 4.976 4.340 -0.000 0.000 0.287 90 L C -0.018 176.827 176.870 -0.041 0.000 1.023 90 L CA -0.537 54.282 54.840 -0.034 0.000 0.819 90 L CB 1.154 43.192 42.059 -0.035 0.000 1.212 90 L HN 0.629 nan 8.230 nan 0.000 0.420 91 R N 3.472 123.945 120.500 -0.045 0.000 2.807 91 R HA 0.777 5.117 4.340 -0.000 0.000 0.276 91 R C -1.981 174.280 176.300 -0.065 0.000 0.979 91 R CA -0.552 55.516 56.100 -0.053 0.000 0.928 91 R CB 2.597 32.869 30.300 -0.046 0.000 1.191 91 R HN 0.385 nan 8.270 nan 0.000 0.471 92 V N 2.405 122.269 119.914 -0.083 0.000 2.739 92 V HA 0.325 4.445 4.120 -0.000 0.000 0.293 92 V C -1.635 174.384 176.094 -0.124 0.000 1.199 92 V CA -0.264 61.977 62.300 -0.099 0.000 0.931 92 V CB 2.235 33.991 31.823 -0.112 0.000 1.052 92 V HN 0.884 nan 8.190 nan 0.000 0.441 93 T N 8.348 122.838 114.554 -0.106 0.000 2.771 93 T HA 0.715 5.065 4.350 -0.000 0.000 0.281 93 T C -0.348 174.281 174.700 -0.118 0.000 0.982 93 T CA -0.336 61.696 62.100 -0.115 0.000 0.978 93 T CB 1.074 69.892 68.868 -0.083 0.000 0.930 93 T HN 0.923 nan 8.240 nan 0.000 0.447 94 L N 1.303 122.436 121.223 -0.151 0.000 2.354 94 L HA 0.866 5.206 4.340 -0.000 0.000 0.269 94 L C -0.302 176.496 176.870 -0.120 0.000 1.005 94 L CA -1.254 53.508 54.840 -0.129 0.000 0.819 94 L CB 1.972 43.935 42.059 -0.160 0.000 1.311 94 L HN 0.461 nan 8.230 nan 0.000 0.423 95 R N 0.600 121.050 120.500 -0.083 0.000 3.288 95 R HA 0.604 4.944 4.340 -0.000 0.000 0.245 95 R C -0.317 175.955 176.300 -0.047 0.000 1.436 95 R CA -0.659 55.388 56.100 -0.087 0.000 1.036 95 R CB 0.714 30.979 30.300 -0.058 0.000 1.500 95 R HN 0.870 nan 8.270 nan 0.000 0.493 96 R N 0.800 121.295 120.500 -0.008 0.000 3.488 96 R HA -0.314 4.026 4.340 -0.000 0.000 0.590 96 R C 0.766 177.191 176.300 0.208 0.000 0.241 96 R CA 2.082 58.250 56.100 0.113 0.000 1.822 96 R CB -1.888 28.479 30.300 0.111 0.000 0.845 96 R HN 0.846 nan 8.270 nan 0.000 0.628 97 D N 1.603 122.146 120.400 0.239 0.000 2.084 97 D HA -0.205 4.435 4.640 -0.000 0.000 0.196 97 D C 1.913 178.350 176.300 0.229 0.000 0.985 97 D CA 2.101 56.279 54.000 0.296 0.000 0.826 97 D CB -0.674 40.236 40.800 0.183 0.000 0.978 97 D HN 0.637 nan 8.370 nan 0.000 0.456 98 R N 1.012 121.592 120.500 0.132 0.000 2.211 98 R HA -0.119 4.221 4.340 -0.000 0.000 0.240 98 R C 2.244 178.610 176.300 0.111 0.000 1.144 98 R CA 1.031 57.196 56.100 0.108 0.000 0.992 98 R CB -1.224 29.108 30.300 0.053 0.000 0.869 98 R HN 0.412 nan 8.270 nan 0.000 0.462 99 M N 0.088 119.714 119.600 0.045 0.000 2.098 99 M HA -0.066 4.414 4.480 -0.000 0.000 0.262 99 M C 1.595 177.924 176.300 0.047 0.000 1.072 99 M CA 1.752 57.025 55.300 -0.045 0.000 1.133 99 M CB -0.241 32.201 32.600 -0.263 0.000 1.344 99 M HN 0.100 nan 8.290 nan 0.000 0.414 100 W N 1.414 122.792 121.300 0.129 0.000 2.338 100 W HA -0.179 4.481 4.660 -0.000 0.000 0.304 100 W C 2.331 178.922 176.519 0.120 0.000 1.212 100 W CA 1.546 58.965 57.345 0.123 0.000 1.264 100 W CB -0.626 28.890 29.460 0.094 0.000 1.142 100 W HN 0.409 nan 8.180 nan 0.000 0.512 101 I N -2.658 118.114 120.570 0.336 0.000 2.361 101 I HA -0.220 3.950 4.170 -0.000 0.000 0.251 101 I C 2.293 178.538 176.117 0.214 0.000 1.133 101 I CA 1.492 62.928 61.300 0.227 0.000 1.413 101 I CB -0.934 37.174 38.000 0.180 0.000 1.073 101 I HN 0.031 nan 8.210 nan 0.000 0.424 102 F N 2.154 122.169 119.950 0.109 0.000 2.128 102 F HA -0.013 4.514 4.527 -0.000 0.000 0.295 102 F C 2.084 177.948 175.800 0.108 0.000 1.100 102 F CA 1.577 59.644 58.000 0.111 0.000 1.260 102 F CB -0.151 38.899 39.000 0.084 0.000 1.009 102 F HN -0.069 nan 8.300 nan 0.000 0.476 103 L N 0.112 121.433 121.223 0.164 0.000 2.131 103 L HA -0.175 4.164 4.340 -0.000 0.000 0.210 103 L C 2.351 179.161 176.870 -0.100 0.000 1.092 103 L CA 1.548 56.403 54.840 0.024 0.000 0.759 103 L CB -0.892 41.280 42.059 0.188 0.000 0.903 103 L HN 0.205 nan 8.230 nan 0.000 0.435 104 E N 1.189 121.387 120.200 -0.003 0.000 2.038 104 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 104 E C 2.102 178.619 176.600 -0.139 0.000 1.000 104 E CA 1.586 57.963 56.400 -0.038 0.000 0.803 104 E CB 0.028 29.747 29.700 0.032 0.000 0.750 104 E HN 0.307 nan 8.360 nan 0.000 0.448 105 K N -0.064 120.242 120.400 -0.157 0.000 2.103 105 K HA -0.165 4.154 4.320 -0.000 0.000 0.207 105 K C 2.157 178.531 176.600 -0.376 0.000 1.048 105 K CA 1.151 57.311 56.287 -0.212 0.000 0.930 105 K CB -0.328 32.094 32.500 -0.131 0.000 0.716 105 K HN 0.140 nan 8.250 nan 0.000 0.444 106 L N 1.772 122.704 121.223 -0.484 0.000 1.955 106 L HA -0.172 4.168 4.340 -0.000 0.000 0.213 106 L C 1.834 178.427 176.870 -0.462 0.000 1.072 106 L CA 1.785 56.295 54.840 -0.549 0.000 0.755 106 L CB -0.558 41.210 42.059 -0.485 0.000 0.888 106 L HN 0.175 nan 8.230 nan 0.000 0.432 107 L N -2.728 118.238 121.223 -0.428 0.000 2.599 107 L HA 0.181 4.521 4.340 -0.000 0.000 0.230 107 L C 1.477 178.151 176.870 -0.327 0.000 1.141 107 L CA 0.812 55.399 54.840 -0.422 0.000 0.877 107 L CB -0.751 41.005 42.059 -0.506 0.000 1.009 107 L HN 0.342 nan 8.230 nan 0.000 0.447 108 N N -1.155 117.374 118.700 -0.285 0.000 2.210 108 N HA 0.176 4.916 4.740 -0.000 0.000 0.203 108 N C 0.850 176.229 175.510 -0.218 0.000 1.175 108 N CA -0.009 52.911 53.050 -0.216 0.000 0.894 108 N CB 1.191 39.587 38.487 -0.152 0.000 1.041 108 N HN 0.106 nan 8.380 nan 0.000 0.506 109 V N -0.288 119.463 119.914 -0.273 0.000 3.442 109 V HA 0.248 4.368 4.120 -0.000 0.000 0.205 109 V C 1.796 177.689 176.094 -0.336 0.000 1.320 109 V CA 0.632 62.779 62.300 -0.254 0.000 1.306 109 V CB -0.539 31.162 31.823 -0.203 0.000 1.267 109 V HN 0.085 nan 8.190 nan 0.000 0.538 110 A N 0.580 123.116 122.820 -0.473 0.000 1.834 110 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 110 A C 2.140 179.439 177.584 -0.475 0.000 1.203 110 A CA 2.210 53.903 52.037 -0.574 0.000 0.621 110 A CB -0.887 17.532 19.000 -0.969 0.000 0.841 110 A HN 0.428 nan 8.150 nan 0.000 0.446 111 L N -0.255 120.652 121.223 -0.527 0.000 2.021 111 L HA -0.194 4.146 4.340 -0.000 0.000 0.215 111 L C -0.316 175.966 176.870 -0.981 0.000 1.074 111 L CA 1.985 56.395 54.840 -0.716 0.000 0.760 111 L CB -1.761 39.876 42.059 -0.703 0.000 0.889 111 L HN 0.262 nan 8.230 nan 0.000 0.433 112 P HA -0.208 nan 4.420 nan 0.000 0.211 112 P C 0.205 177.293 177.300 -0.352 0.000 1.181 112 P CA 1.563 64.362 63.100 -0.500 0.000 0.929 112 P CB -0.181 31.331 31.700 -0.313 0.000 0.789 113 R N -0.120 120.228 120.500 -0.254 0.000 4.496 113 R HA 0.352 4.692 4.340 -0.000 0.000 0.211 113 R C -0.265 175.968 176.300 -0.111 0.000 1.738 113 R CA -0.005 56.009 56.100 -0.143 0.000 1.528 113 R CB -1.119 29.118 30.300 -0.105 0.000 1.414 113 R HN 0.190 nan 8.270 nan 0.000 0.812 114 I N 2.106 122.622 120.570 -0.089 0.000 2.460 114 I HA 0.259 4.429 4.170 -0.000 0.000 0.298 114 I C 0.077 176.247 176.117 0.088 0.000 0.989 114 I CA -1.863 59.446 61.300 0.014 0.000 1.173 114 I CB 1.645 39.701 38.000 0.094 0.000 1.338 114 I HN 0.367 nan 8.210 nan 0.000 0.456 115 R N 4.705 125.249 120.500 0.072 0.000 2.638 115 R HA -0.022 4.318 4.340 -0.000 0.000 0.351 115 R C -0.542 175.808 176.300 0.083 0.000 0.871 115 R CA 0.095 56.234 56.100 0.066 0.000 1.091 115 R CB -1.056 29.276 30.300 0.054 0.000 0.900 115 R HN 0.430 nan 8.270 nan 0.000 0.405 116 D N 1.414 121.861 120.400 0.078 0.000 2.803 116 D HA -0.251 4.389 4.640 -0.000 0.000 0.233 116 D C -0.601 175.758 176.300 0.098 0.000 1.182 116 D CA 0.694 54.738 54.000 0.072 0.000 0.726 116 D CB -0.864 39.959 40.800 0.037 0.000 0.987 116 D HN 0.483 nan 8.370 nan 0.000 0.412 117 F N 0.508 120.450 119.950 -0.013 0.000 2.563 117 F HA 0.073 4.600 4.527 -0.000 0.000 0.363 117 F C 1.648 177.444 175.800 -0.005 0.000 1.123 117 F CA 0.528 58.519 58.000 -0.016 0.000 1.307 117 F CB 0.501 39.480 39.000 -0.034 0.000 1.115 117 F HN 0.015 nan 8.300 nan 0.000 0.592 118 R N 2.584 122.617 120.500 -0.778 0.000 2.582 118 R HA 0.405 4.745 4.340 -0.000 0.000 0.285 118 R C 0.259 176.152 176.300 -0.678 0.000 0.940 118 R CA 0.032 55.827 56.100 -0.509 0.000 1.072 118 R CB 0.767 30.917 30.300 -0.251 0.000 1.527 118 R HN 0.958 nan 8.270 nan 0.000 0.538 119 G N 0.931 108.903 108.800 -1.380 0.000 2.384 119 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.668 119 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.668 119 G C -1.489 173.206 174.900 -0.342 0.000 1.280 119 G CA -1.102 43.553 45.100 -0.743 0.000 0.992 119 G HN -0.028 nan 8.290 nan 0.000 0.512 120 L N 0.990 122.190 121.223 -0.039 0.000 2.295 120 L HA 0.390 4.730 4.340 -0.000 0.000 0.285 120 L C 1.033 178.105 176.870 0.337 0.000 1.035 120 L CA -0.704 54.228 54.840 0.152 0.000 0.806 120 L CB 1.596 43.694 42.059 0.065 0.000 1.214 120 L HN 0.686 nan 8.230 nan 0.000 0.426 121 N N 5.660 124.530 118.700 0.283 0.000 2.423 121 N HA 0.039 4.779 4.740 -0.000 0.000 0.275 121 N C -1.640 174.090 175.510 0.367 0.000 1.283 121 N CA -1.110 52.090 53.050 0.250 0.000 0.932 121 N CB 0.957 39.528 38.487 0.140 0.000 1.185 121 N HN 0.399 nan 8.380 nan 0.000 0.483 122 P HA -0.022 nan 4.420 nan 0.000 0.244 122 P C -0.253 177.309 177.300 0.437 0.000 1.211 122 P CA 0.653 63.949 63.100 0.327 0.000 0.760 122 P CB 0.269 32.054 31.700 0.143 0.000 0.961 123 N N -0.903 117.979 118.700 0.302 0.000 2.322 123 N HA 0.013 4.753 4.740 -0.000 0.000 0.181 123 N C 0.878 176.515 175.510 0.212 0.000 1.088 123 N CA 0.403 53.611 53.050 0.263 0.000 0.885 123 N CB -0.346 38.224 38.487 0.138 0.000 1.013 123 N HN -0.074 nan 8.380 nan 0.000 0.472 124 S N 0.839 116.569 115.700 0.049 0.000 3.048 124 S HA 0.147 4.617 4.470 -0.000 0.000 0.254 124 S C -0.312 174.061 174.600 -0.378 0.000 1.084 124 S CA 0.040 58.094 58.200 -0.243 0.000 1.195 124 S CB -0.938 61.938 63.200 -0.540 0.000 0.870 124 S HN 0.135 nan 8.310 nan 0.000 0.483 125 F N 2.101 122.092 119.950 0.069 0.000 2.404 125 F HA 0.228 4.755 4.527 -0.000 0.000 0.339 125 F C 1.171 176.982 175.800 0.019 0.000 1.105 125 F CA -1.590 56.461 58.000 0.085 0.000 1.087 125 F CB 0.709 39.763 39.000 0.090 0.000 1.143 125 F HN 0.121 nan 8.300 nan 0.000 0.491 126 D N 0.899 121.403 120.400 0.172 0.000 2.370 126 D HA 0.049 4.689 4.640 -0.000 0.000 0.256 126 D C 1.605 177.957 176.300 0.088 0.000 1.197 126 D CA 0.766 54.817 54.000 0.086 0.000 0.922 126 D CB -0.408 40.425 40.800 0.054 0.000 0.911 126 D HN 0.838 nan 8.370 nan 0.000 0.517 127 G N -0.050 108.821 108.800 0.119 0.000 2.284 127 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.261 127 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.261 127 G C 0.800 175.732 174.900 0.053 0.000 0.997 127 G CA 0.548 45.692 45.100 0.073 0.000 0.621 127 G HN 0.596 nan 8.290 nan 0.000 0.534 128 R N -0.294 120.247 120.500 0.068 0.000 2.328 128 R HA 0.553 4.893 4.340 -0.000 0.000 0.114 128 R C 1.376 177.708 176.300 0.053 0.000 1.543 128 R CA 0.258 56.384 56.100 0.044 0.000 1.352 128 R CB -0.130 30.193 30.300 0.038 0.000 1.142 128 R HN 0.397 nan 8.270 nan 0.000 0.443 129 G N 1.308 110.145 108.800 0.062 0.000 4.757 129 G HA2 0.299 4.259 3.960 -0.000 0.000 0.303 129 G HA3 0.299 4.259 3.960 -0.000 0.000 0.303 129 G C -1.080 173.896 174.900 0.127 0.000 1.318 129 G CA -0.305 44.837 45.100 0.070 0.000 1.020 129 G HN 0.268 nan 8.290 nan 0.000 0.589 130 N N -0.340 118.483 118.700 0.205 0.000 2.697 130 N HA 0.557 5.297 4.740 -0.000 0.000 0.272 130 N C -1.960 173.713 175.510 0.271 0.000 1.381 130 N CA -0.581 52.581 53.050 0.187 0.000 0.797 130 N CB 1.984 40.526 38.487 0.092 0.000 1.523 130 N HN 0.118 nan 8.380 nan 0.000 0.518 131 Y N -0.024 120.259 120.300 -0.029 0.000 2.534 131 Y HA 0.471 5.021 4.550 -0.000 0.000 0.345 131 Y C -1.541 174.293 175.900 -0.110 0.000 1.031 131 Y CA -0.728 57.258 58.100 -0.190 0.000 1.022 131 Y CB 1.507 39.805 38.460 -0.270 0.000 1.292 131 Y HN 0.389 nan 8.280 nan 0.000 0.459 132 N N 6.191 124.414 118.700 -0.795 0.000 2.480 132 N HA 0.453 5.193 4.740 -0.000 0.000 0.289 132 N C -1.611 173.527 175.510 -0.619 0.000 1.073 132 N CA -0.471 52.285 53.050 -0.490 0.000 0.885 132 N CB 1.987 40.308 38.487 -0.278 0.000 1.421 132 N HN 0.721 nan 8.380 nan 0.000 0.503 133 L N -1.296 119.744 121.223 -0.304 0.000 2.303 133 L HA 1.041 5.381 4.340 -0.000 0.000 0.266 133 L C 0.371 177.225 176.870 -0.027 0.000 1.011 133 L CA -1.090 53.669 54.840 -0.134 0.000 0.818 133 L CB 1.880 44.011 42.059 0.119 0.000 1.326 133 L HN 0.350 nan 8.230 nan 0.000 0.435 134 G N 1.162 109.968 108.800 0.011 0.000 2.566 134 G HA2 0.712 4.672 3.960 -0.000 0.000 0.311 134 G HA3 0.712 4.672 3.960 -0.000 0.000 0.311 134 G C -1.475 173.461 174.900 0.060 0.000 1.322 134 G CA -0.527 44.589 45.100 0.027 0.000 0.969 134 G HN 0.394 nan 8.290 nan 0.000 0.490 135 L N 1.096 122.361 121.223 0.070 0.000 2.371 135 L HA 0.667 5.007 4.340 -0.000 0.000 0.262 135 L C 0.796 177.708 176.870 0.070 0.000 1.006 135 L CA -0.939 53.951 54.840 0.084 0.000 0.818 135 L CB 2.132 44.263 42.059 0.121 0.000 1.354 135 L HN 0.441 nan 8.230 nan 0.000 0.415 136 R N 0.354 120.893 120.500 0.065 0.000 1.758 136 R HA 0.297 4.637 4.340 -0.000 0.000 0.141 136 R C -0.468 175.870 176.300 0.063 0.000 2.075 136 R CA -0.309 55.822 56.100 0.052 0.000 1.687 136 R CB -0.158 30.166 30.300 0.041 0.000 1.239 136 R HN 0.631 nan 8.270 nan 0.000 0.477 137 E N 3.451 123.686 120.200 0.059 0.000 2.729 137 E HA -0.117 4.233 4.350 -0.000 0.000 0.246 137 E C 1.125 177.788 176.600 0.104 0.000 0.984 137 E CA 0.094 56.533 56.400 0.065 0.000 0.951 137 E CB 0.382 30.117 29.700 0.058 0.000 0.914 137 E HN 0.268 nan 8.360 nan 0.000 0.509 138 Q N 3.817 123.687 119.800 0.116 0.000 2.451 138 Q HA -0.100 4.240 4.340 -0.000 0.000 0.206 138 Q C 1.245 177.394 176.000 0.249 0.000 0.947 138 Q CA 0.733 56.655 55.803 0.198 0.000 0.937 138 Q CB -0.038 28.764 28.738 0.108 0.000 1.025 138 Q HN 0.584 nan 8.270 nan 0.000 0.511 139 L N -0.984 120.330 121.223 0.151 0.000 2.554 139 L HA 0.147 4.487 4.340 -0.000 0.000 0.226 139 L C 2.190 179.139 176.870 0.132 0.000 1.137 139 L CA 0.651 55.573 54.840 0.136 0.000 0.863 139 L CB -1.339 40.769 42.059 0.082 0.000 0.985 139 L HN 0.188 nan 8.230 nan 0.000 0.451 140 I N -3.521 117.105 120.570 0.094 0.000 2.657 140 I HA -0.097 4.073 4.170 -0.000 0.000 0.261 140 I C 0.762 176.813 176.117 -0.111 0.000 1.212 140 I CA 0.428 61.704 61.300 -0.041 0.000 1.453 140 I CB -0.737 37.183 38.000 -0.133 0.000 1.092 140 I HN -0.007 nan 8.210 nan 0.000 0.452 141 F N 2.890 122.820 119.950 -0.033 0.000 2.496 141 F HA 0.192 4.719 4.527 -0.000 0.000 0.344 141 F C -0.662 175.118 175.800 -0.032 0.000 1.155 141 F CA -1.767 56.206 58.000 -0.045 0.000 1.302 141 F CB -0.236 38.754 39.000 -0.017 0.000 1.159 141 F HN -0.179 nan 8.300 nan 0.000 0.595 142 P HA -0.245 nan 4.420 nan 0.000 0.205 142 P C 1.166 178.513 177.300 0.079 0.000 1.181 142 P CA 2.078 65.218 63.100 0.067 0.000 0.933 142 P CB -0.115 31.616 31.700 0.051 0.000 0.775 143 E N 0.090 120.340 120.200 0.083 0.000 2.219 143 E HA -0.147 4.203 4.350 -0.000 0.000 0.198 143 E C 0.895 177.530 176.600 0.058 0.000 0.998 143 E CA 0.743 57.178 56.400 0.058 0.000 0.818 143 E CB -1.074 28.654 29.700 0.046 0.000 0.741 143 E HN 0.230 nan 8.360 nan 0.000 0.477 144 I N 4.360 124.978 120.570 0.079 0.000 2.680 144 I HA -0.034 4.136 4.170 -0.000 0.000 0.286 144 I C 0.744 176.902 176.117 0.069 0.000 1.144 144 I CA 0.452 61.792 61.300 0.067 0.000 1.370 144 I CB -0.797 37.257 38.000 0.091 0.000 1.420 144 I HN 0.002 nan 8.210 nan 0.000 0.540 145 T N 3.308 117.895 114.554 0.055 0.000 2.910 145 T HA 0.122 4.472 4.350 -0.000 0.000 0.293 145 T C 1.067 175.823 174.700 0.092 0.000 1.015 145 T CA -0.397 61.749 62.100 0.076 0.000 1.094 145 T CB 1.297 70.201 68.868 0.061 0.000 0.968 145 T HN 0.511 nan 8.240 nan 0.000 0.521 146 Y N 2.702 123.010 120.300 0.013 0.000 2.097 146 Y HA -0.135 4.415 4.550 -0.000 0.000 0.282 146 Y C 1.500 177.407 175.900 0.011 0.000 1.152 146 Y CA 2.176 60.283 58.100 0.012 0.000 1.136 146 Y CB -0.427 38.038 38.460 0.009 0.000 0.975 146 Y HN 0.823 nan 8.280 nan 0.000 0.498 147 D N -0.438 120.046 120.400 0.141 0.000 2.885 147 D HA 0.102 4.742 4.640 -0.000 0.000 0.234 147 D C 0.505 176.798 176.300 -0.013 0.000 1.129 147 D CA 0.345 54.373 54.000 0.045 0.000 0.991 147 D CB 0.253 41.124 40.800 0.118 0.000 1.137 147 D HN 0.459 nan 8.370 nan 0.000 0.459 148 M N -0.200 119.359 119.600 -0.069 0.000 1.837 148 M HA 0.069 4.549 4.480 -0.000 0.000 0.365 148 M C -0.948 175.309 176.300 -0.072 0.000 0.826 148 M CA 0.091 55.363 55.300 -0.047 0.000 1.170 148 M CB 1.205 33.795 32.600 -0.017 0.000 2.310 148 M HN 0.014 nan 8.290 nan 0.000 0.814 149 V N 1.370 121.210 119.914 -0.122 0.000 2.389 149 V HA 0.374 4.494 4.120 -0.000 0.000 0.264 149 V C 0.452 176.471 176.094 -0.125 0.000 1.049 149 V CA -0.064 62.166 62.300 -0.117 0.000 0.932 149 V CB 0.070 31.815 31.823 -0.130 0.000 1.011 149 V HN 0.494 nan 8.190 nan 0.000 0.475 150 D N 3.477 123.830 120.400 -0.079 0.000 2.340 150 D HA 0.346 4.986 4.640 -0.000 0.000 0.220 150 D C 0.479 176.746 176.300 -0.055 0.000 1.039 150 D CA 0.834 54.795 54.000 -0.065 0.000 0.866 150 D CB 0.843 41.617 40.800 -0.043 0.000 0.913 150 D HN 0.991 nan 8.370 nan 0.000 0.523 151 A N 0.325 123.111 122.820 -0.057 0.000 2.573 151 A HA 0.363 4.683 4.320 -0.000 0.000 0.299 151 A C -0.600 176.964 177.584 -0.034 0.000 1.060 151 A CA -0.752 51.261 52.037 -0.040 0.000 0.736 151 A CB 0.330 19.314 19.000 -0.026 0.000 1.280 151 A HN 0.097 nan 8.150 nan 0.000 0.401 152 L N 3.243 124.452 121.223 -0.024 0.000 2.912 152 L HA 0.112 4.452 4.340 -0.000 0.000 0.246 152 L C 1.455 178.329 176.870 0.006 0.000 1.371 152 L CA -0.213 54.624 54.840 -0.006 0.000 1.196 152 L CB -0.924 41.138 42.059 0.004 0.000 1.596 152 L HN 0.774 nan 8.230 nan 0.000 0.429 153 R N -0.146 120.354 120.500 0.000 0.000 2.523 153 R HA 0.133 4.473 4.340 -0.000 0.000 0.281 153 R C 0.371 176.683 176.300 0.020 0.000 0.969 153 R CA 0.282 56.383 56.100 0.003 0.000 1.093 153 R CB 0.054 30.351 30.300 -0.005 0.000 0.917 153 R HN 0.200 nan 8.270 nan 0.000 0.408 154 G N 2.597 111.408 108.800 0.018 0.000 2.535 154 G HA2 0.636 4.596 3.960 -0.000 0.000 0.303 154 G HA3 0.636 4.596 3.960 -0.000 0.000 0.303 154 G C -0.608 174.311 174.900 0.031 0.000 1.237 154 G CA -0.811 44.308 45.100 0.032 0.000 0.986 154 G HN 0.729 nan 8.290 nan 0.000 0.494 155 M N -1.021 118.606 119.600 0.046 0.000 2.822 155 M HA 0.455 4.935 4.480 -0.000 0.000 0.275 155 M C -2.396 173.938 176.300 0.056 0.000 1.084 155 M CA -1.230 54.095 55.300 0.041 0.000 0.814 155 M CB 1.505 34.132 32.600 0.044 0.000 1.693 155 M HN 0.504 nan 8.290 nan 0.000 0.531 156 D N 1.401 121.822 120.400 0.035 0.000 2.575 156 D HA 0.859 5.499 4.640 -0.000 0.000 0.236 156 D C -0.424 175.895 176.300 0.032 0.000 1.075 156 D CA -0.659 53.362 54.000 0.034 0.000 0.860 156 D CB 1.571 42.371 40.800 0.000 0.000 1.475 156 D HN 1.020 nan 8.370 nan 0.000 0.474 157 I N -2.524 118.078 120.570 0.052 0.000 3.617 157 I HA 0.990 5.160 4.170 -0.000 0.000 0.283 157 I C -0.808 175.322 176.117 0.022 0.000 1.160 157 I CA -1.528 59.800 61.300 0.046 0.000 1.084 157 I CB 1.622 39.696 38.000 0.123 0.000 1.365 157 I HN 0.642 nan 8.210 nan 0.000 0.494 158 A N 0.331 123.169 122.820 0.030 0.000 2.540 158 A HA 0.742 5.062 4.320 -0.000 0.000 0.291 158 A C -1.705 175.905 177.584 0.044 0.000 1.083 158 A CA -0.340 51.709 52.037 0.021 0.000 0.650 158 A CB 1.575 20.564 19.000 -0.019 0.000 1.292 158 A HN 1.313 nan 8.150 nan 0.000 0.435 159 V N 0.684 120.627 119.914 0.048 0.000 2.697 159 V HA 0.568 4.688 4.120 -0.000 0.000 0.296 159 V C -1.505 174.601 176.094 0.019 0.000 1.140 159 V CA -0.367 61.951 62.300 0.031 0.000 0.921 159 V CB 1.494 33.353 31.823 0.059 0.000 1.036 159 V HN 1.156 nan 8.190 nan 0.000 0.438 160 V N 5.960 125.866 119.914 -0.013 0.000 2.539 160 V HA 0.799 4.919 4.120 -0.000 0.000 0.292 160 V C 0.384 176.464 176.094 -0.022 0.000 1.045 160 V CA -0.021 62.275 62.300 -0.008 0.000 0.945 160 V CB 1.957 33.770 31.823 -0.016 0.000 0.993 160 V HN 1.017 nan 8.190 nan 0.000 0.464 161 T N 1.007 115.559 114.554 -0.004 0.000 2.894 161 T HA 0.218 4.568 4.350 -0.000 0.000 0.309 161 T C 1.013 175.713 174.700 0.000 0.000 1.208 161 T CA 0.174 62.267 62.100 -0.012 0.000 1.016 161 T CB 1.722 70.587 68.868 -0.006 0.000 1.192 161 T HN 0.902 nan 8.240 nan 0.000 0.491 162 T N -0.063 114.489 114.554 -0.003 0.000 2.946 162 T HA 0.016 4.366 4.350 -0.000 0.000 0.271 162 T C 1.105 175.804 174.700 -0.003 0.000 1.104 162 T CA 0.700 62.801 62.100 0.001 0.000 1.114 162 T CB -0.556 68.313 68.868 0.002 0.000 0.867 162 T HN 0.898 nan 8.240 nan 0.000 0.513 163 A N 1.107 123.924 122.820 -0.005 0.000 2.603 163 A HA 0.109 4.429 4.320 -0.000 0.000 0.235 163 A C 1.051 178.628 177.584 -0.011 0.000 1.035 163 A CA 0.364 52.390 52.037 -0.018 0.000 0.755 163 A CB -0.040 18.949 19.000 -0.019 0.000 0.954 163 A HN 0.692 nan 8.150 nan 0.000 0.511 164 E N 0.120 120.306 120.200 -0.023 0.000 2.447 164 E HA 0.054 4.404 4.350 -0.000 0.000 0.204 164 E C 0.262 176.846 176.600 -0.027 0.000 0.977 164 E CA 0.801 57.195 56.400 -0.011 0.000 0.950 164 E CB 0.522 30.225 29.700 0.004 0.000 0.975 164 E HN 0.867 nan 8.360 nan 0.000 0.496 165 T N -0.501 114.011 114.554 -0.070 0.000 2.863 165 T HA 0.117 4.467 4.350 -0.000 0.000 0.285 165 T C 0.447 175.054 174.700 -0.154 0.000 1.009 165 T CA -0.885 61.161 62.100 -0.090 0.000 0.989 165 T CB 1.732 70.549 68.868 -0.085 0.000 1.004 165 T HN -0.122 nan 8.240 nan 0.000 0.455 166 D N 1.505 121.786 120.400 -0.198 0.000 2.350 166 D HA -0.101 4.539 4.640 -0.000 0.000 0.216 166 D C 1.051 177.038 176.300 -0.521 0.000 0.968 166 D CA 0.703 54.429 54.000 -0.456 0.000 0.894 166 D CB -0.017 40.456 40.800 -0.546 0.000 0.909 166 D HN 0.743 nan 8.370 nan 0.000 0.520 167 E N 1.171 121.212 120.200 -0.265 0.000 2.028 167 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 167 E C 2.032 178.547 176.600 -0.142 0.000 0.984 167 E CA 0.982 57.301 56.400 -0.135 0.000 0.800 167 E CB -0.225 29.537 29.700 0.104 0.000 0.758 167 E HN 0.395 nan 8.360 nan 0.000 0.448 168 E N 0.752 120.772 120.200 -0.300 0.000 2.085 168 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 168 E C 2.091 178.578 176.600 -0.189 0.000 0.994 168 E CA 1.059 57.212 56.400 -0.411 0.000 0.801 168 E CB -0.218 29.178 29.700 -0.506 0.000 0.743 168 E HN 0.281 nan 8.360 nan 0.000 0.453 169 A N 1.495 124.205 122.820 -0.183 0.000 1.858 169 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 169 A C 2.118 179.648 177.584 -0.091 0.000 1.190 169 A CA 1.844 53.829 52.037 -0.087 0.000 0.617 169 A CB -0.483 18.500 19.000 -0.029 0.000 0.827 169 A HN 0.041 nan 8.150 nan 0.000 0.443 170 R N 0.101 120.411 120.500 -0.317 0.000 2.094 170 R HA -0.126 4.214 4.340 -0.000 0.000 0.239 170 R C 2.238 178.490 176.300 -0.081 0.000 1.137 170 R CA 2.263 58.173 56.100 -0.316 0.000 0.943 170 R CB -1.003 29.025 30.300 -0.452 0.000 0.850 170 R HN 0.421 nan 8.270 nan 0.000 0.433 171 A N 0.650 123.450 122.820 -0.034 0.000 1.873 171 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 171 A C 2.106 179.749 177.584 0.098 0.000 1.193 171 A CA 1.746 53.821 52.037 0.062 0.000 0.629 171 A CB -1.008 18.057 19.000 0.108 0.000 0.826 171 A HN 0.406 nan 8.150 nan 0.000 0.447 172 L N -0.040 121.227 121.223 0.073 0.000 1.944 172 L HA -0.209 4.131 4.340 -0.000 0.000 0.218 172 L C 2.405 179.371 176.870 0.159 0.000 1.075 172 L CA 2.264 57.175 54.840 0.118 0.000 0.767 172 L CB -0.753 41.362 42.059 0.094 0.000 0.890 172 L HN 0.442 nan 8.230 nan 0.000 0.434 173 L N -0.601 120.684 121.223 0.104 0.000 2.013 173 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 173 L C 2.611 179.714 176.870 0.388 0.000 1.073 173 L CA 1.875 56.740 54.840 0.041 0.000 0.753 173 L CB -0.850 41.172 42.059 -0.062 0.000 0.890 173 L HN 0.438 nan 8.230 nan 0.000 0.432 174 E N 0.200 120.662 120.200 0.437 0.000 2.038 174 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 174 E C 2.322 179.098 176.600 0.294 0.000 1.000 174 E CA 1.393 58.039 56.400 0.410 0.000 0.803 174 E CB -0.272 29.610 29.700 0.304 0.000 0.750 174 E HN 0.472 nan 8.360 nan 0.000 0.448 175 L N 0.718 122.081 121.223 0.235 0.000 2.131 175 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 175 L C 2.458 179.468 176.870 0.233 0.000 1.092 175 L CA 0.710 55.665 54.840 0.192 0.000 0.759 175 L CB -0.367 41.782 42.059 0.150 0.000 0.903 175 L HN 0.157 nan 8.230 nan 0.000 0.435 176 L N -0.294 121.125 121.223 0.325 0.000 2.191 176 L HA -0.055 4.285 4.340 -0.000 0.000 0.212 176 L C 1.289 178.359 176.870 0.333 0.000 1.103 176 L CA 0.998 56.082 54.840 0.407 0.000 0.769 176 L CB -0.516 41.883 42.059 0.566 0.000 0.908 176 L HN 0.533 nan 8.230 nan 0.000 0.438 177 G N -0.972 108.015 108.800 0.311 0.000 2.247 177 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.111 177 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.111 177 G C -0.361 174.524 174.900 -0.026 0.000 1.045 177 G CA -0.875 44.294 45.100 0.114 0.000 0.715 177 G HN 0.034 nan 8.290 nan 0.000 0.485 178 F N 2.026 121.948 119.950 -0.048 0.000 2.350 178 F HA 0.415 4.942 4.527 -0.000 0.000 0.365 178 F C -1.465 174.127 175.800 -0.348 0.000 1.122 178 F CA -2.668 55.156 58.000 -0.294 0.000 1.139 178 F CB 1.678 40.357 39.000 -0.536 0.000 1.220 178 F HN -0.068 nan 8.300 nan 0.000 0.499 179 P HA -0.013 nan 4.420 nan 0.000 0.264 179 P C -0.653 176.616 177.300 -0.052 0.000 1.537 179 P CA 0.274 63.377 63.100 0.005 0.000 1.189 179 P CB -0.435 31.343 31.700 0.130 0.000 1.687 180 F N 2.368 122.397 119.950 0.131 0.000 2.444 180 F HA 0.222 4.749 4.527 -0.000 0.000 0.360 180 F C 1.810 177.639 175.800 0.048 0.000 1.106 180 F CA -0.653 57.404 58.000 0.095 0.000 1.170 180 F CB 0.683 39.748 39.000 0.107 0.000 1.113 180 F HN 0.126 nan 8.300 nan 0.000 0.521 181 R N 5.508 126.103 120.500 0.158 0.000 2.723 181 R HA -0.030 4.310 4.340 -0.000 0.000 0.358 181 R C -0.184 176.179 176.300 0.105 0.000 0.966 181 R CA 0.297 56.429 56.100 0.055 0.000 1.022 181 R CB -0.056 30.232 30.300 -0.019 0.000 0.945 181 R HN 0.678 nan 8.270 nan 0.000 0.420 182 K N 0.000 120.455 120.400 0.092 0.000 2.780 182 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 182 K CA 0.000 56.336 56.287 0.081 0.000 0.838 182 K CB 0.000 32.548 32.500 0.080 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543