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 2e6c_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IYSPGLWALA EAASQFGEVF VAAPDTEQSA AGHAITIAHP DATA SEQUENCE VRAYPHPSPL HAPHFPAYRV RGTPADCVAL GLHLFGPVDL VLSGVNLGSN DATA SEQUENCE LGHEIWHSGT VAAAKQGYLF GLSAAAFSVP LNGEVPDFAG LRPWLLRTLE DATA SEQUENCE TLLRLERPFL VNVNLPLRPK GFLWTRQSVR AYEGVVIPGE DPMGRPFYWF DATA SEQUENCE APRPLKEAEE GTDRWAVAQG FVSATPLRLD LTDETRLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.391 176.300 0.152 0.000 1.140 1 M CA 0.000 55.373 55.300 0.121 0.000 0.988 1 M CB 0.000 32.672 32.600 0.120 0.000 1.302 2 R N 0.995 121.595 120.500 0.166 0.000 2.387 2 R HA 0.832 5.173 4.340 0.002 0.000 0.314 2 R C -1.323 175.104 176.300 0.212 0.000 0.958 2 R CA -0.501 55.754 56.100 0.259 0.000 0.846 2 R CB 1.849 32.297 30.300 0.246 0.000 1.147 2 R HN 0.582 nan 8.270 nan 0.000 0.447 3 I N 3.909 124.622 120.570 0.238 0.000 2.436 3 I HA 0.263 4.434 4.170 0.002 0.000 0.289 3 I C -0.939 175.270 176.117 0.154 0.000 1.010 3 I CA -1.144 60.244 61.300 0.146 0.000 1.098 3 I CB 1.933 39.983 38.000 0.083 0.000 1.266 3 I HN 0.302 nan 8.210 nan 0.000 0.434 4 L N 8.279 129.564 121.223 0.103 0.000 2.282 4 L HA 0.581 4.922 4.340 0.002 0.000 0.288 4 L C -0.801 176.065 176.870 -0.007 0.000 1.033 4 L CA -0.210 54.674 54.840 0.073 0.000 0.807 4 L CB 1.476 43.593 42.059 0.098 0.000 1.209 4 L HN 0.323 nan 8.230 nan 0.000 0.423 5 V N 4.897 124.754 119.914 -0.094 0.000 2.417 5 V HA 0.714 4.835 4.120 0.002 0.000 0.291 5 V C 0.158 176.141 176.094 -0.185 0.000 1.024 5 V CA -0.272 61.924 62.300 -0.173 0.000 0.861 5 V CB 1.435 33.066 31.823 -0.321 0.000 0.985 5 V HN 0.936 nan 8.190 nan 0.000 0.436 6 T N 3.652 118.119 114.554 -0.145 0.000 2.696 6 T HA 0.698 5.049 4.350 0.002 0.000 0.291 6 T C -1.322 173.298 174.700 -0.134 0.000 1.095 6 T CA -0.460 61.562 62.100 -0.130 0.000 1.026 6 T CB 1.945 70.787 68.868 -0.042 0.000 1.390 6 T HN 0.959 nan 8.240 nan 0.000 0.513 7 N N 0.073 118.708 118.700 -0.108 0.000 3.387 7 N HA 0.279 5.020 4.740 0.002 0.000 0.294 7 N C -1.053 174.430 175.510 -0.045 0.000 1.519 7 N CA -0.230 52.770 53.050 -0.084 0.000 0.875 7 N CB 0.500 38.909 38.487 -0.130 0.000 1.657 7 N HN 0.625 nan 8.380 nan 0.000 0.527 8 D N -2.102 118.284 120.400 -0.023 0.000 2.500 8 D HA 0.152 4.793 4.640 0.002 0.000 0.217 8 D C -0.448 175.868 176.300 0.026 0.000 1.159 8 D CA 0.177 54.183 54.000 0.011 0.000 0.828 8 D CB -0.031 40.781 40.800 0.019 0.000 1.039 8 D HN 0.414 nan 8.370 nan 0.000 0.512 9 D N 0.857 121.263 120.400 0.011 0.000 2.348 9 D HA 0.287 4.928 4.640 0.002 0.000 0.211 9 D C 1.153 177.475 176.300 0.038 0.000 0.998 9 D CA 1.249 55.269 54.000 0.035 0.000 0.873 9 D CB 0.910 41.735 40.800 0.040 0.000 0.925 9 D HN 0.463 nan 8.370 nan 0.000 0.524 10 G N 0.782 109.581 108.800 -0.002 0.000 2.484 10 G HA2 -0.192 3.769 3.960 0.002 0.000 0.685 10 G HA3 -0.192 3.769 3.960 0.002 0.000 0.685 10 G C 0.283 175.133 174.900 -0.084 0.000 1.294 10 G CA -0.474 44.621 45.100 -0.008 0.000 0.879 10 G HN 0.053 nan 8.290 nan 0.000 0.646 11 I N 0.106 120.563 120.570 -0.188 0.000 2.530 11 I HA 0.004 4.175 4.170 0.002 0.000 0.257 11 I C 1.821 177.822 176.117 -0.194 0.000 1.179 11 I CA 1.609 62.705 61.300 -0.341 0.000 1.440 11 I CB -0.177 37.445 38.000 -0.629 0.000 1.087 11 I HN 0.538 nan 8.210 nan 0.000 0.440 12 Y N -0.754 119.668 120.300 0.203 0.000 2.457 12 Y HA 0.327 4.878 4.550 0.002 0.000 0.263 12 Y C 1.561 177.619 175.900 0.264 0.000 1.164 12 Y CA -0.147 58.131 58.100 0.297 0.000 1.274 12 Y CB -0.636 37.944 38.460 0.200 0.000 1.097 12 Y HN 0.004 nan 8.280 nan 0.000 0.523 13 S N 3.077 118.922 115.700 0.241 0.000 2.533 13 S HA 0.040 4.511 4.470 0.002 0.000 0.282 13 S C -1.114 173.584 174.600 0.165 0.000 1.304 13 S CA -1.199 57.095 58.200 0.157 0.000 1.063 13 S CB 0.827 64.046 63.200 0.031 0.000 0.881 13 S HN 0.123 nan 8.310 nan 0.000 0.493 14 P HA 0.028 nan 4.420 nan 0.000 0.223 14 P C 1.430 178.533 177.300 -0.328 0.000 1.151 14 P CA 1.104 64.275 63.100 0.117 0.000 0.787 14 P CB -0.323 31.518 31.700 0.237 0.000 0.788 15 G N 0.513 109.027 108.800 -0.475 0.000 2.443 15 G HA2 -0.197 3.764 3.960 0.002 0.000 0.219 15 G HA3 -0.197 3.764 3.960 0.002 0.000 0.219 15 G C 1.483 176.042 174.900 -0.567 0.000 1.131 15 G CA 0.317 44.871 45.100 -0.910 0.000 0.775 15 G HN 0.240 nan 8.290 nan 0.000 0.547 16 L N -0.679 120.280 121.223 -0.441 0.000 2.027 16 L HA 0.116 4.457 4.340 0.002 0.000 0.206 16 L C 2.445 178.881 176.870 -0.723 0.000 1.074 16 L CA 1.549 56.029 54.840 -0.601 0.000 0.745 16 L CB -0.504 41.094 42.059 -0.767 0.000 0.898 16 L HN 0.393 nan 8.230 nan 0.000 0.433 17 W N -0.772 120.391 121.300 -0.228 0.000 2.467 17 W HA 0.080 4.741 4.660 0.001 0.000 0.275 17 W C 2.474 178.875 176.519 -0.196 0.000 1.239 17 W CA 0.773 58.008 57.345 -0.183 0.000 1.266 17 W CB -0.506 28.927 29.460 -0.045 0.000 1.112 17 W HN 0.240 nan 8.180 nan 0.000 0.576 18 A N 0.213 122.939 122.820 -0.156 0.000 1.898 18 A HA -0.163 4.158 4.320 0.002 0.000 0.216 18 A C 1.916 179.389 177.584 -0.185 0.000 1.181 18 A CA 1.482 53.415 52.037 -0.172 0.000 0.620 18 A CB -0.886 17.841 19.000 -0.454 0.000 0.819 18 A HN 0.252 nan 8.150 nan 0.000 0.442 19 L N -0.255 120.779 121.223 -0.315 0.000 2.056 19 L HA 0.008 4.349 4.340 0.002 0.000 0.207 19 L C 2.655 179.336 176.870 -0.316 0.000 1.078 19 L CA 2.061 56.693 54.840 -0.347 0.000 0.749 19 L CB -0.879 40.933 42.059 -0.411 0.000 0.901 19 L HN 0.338 nan 8.230 nan 0.000 0.433 20 A N -0.824 121.759 122.820 -0.395 0.000 1.883 20 A HA -0.235 4.086 4.320 0.002 0.000 0.217 20 A C 2.320 179.702 177.584 -0.336 0.000 1.186 20 A CA 1.790 53.496 52.037 -0.551 0.000 0.624 20 A CB -0.752 17.671 19.000 -0.962 0.000 0.822 20 A HN 0.542 nan 8.150 nan 0.000 0.444 21 E N 0.374 120.531 120.200 -0.071 0.000 2.077 21 E HA -0.152 4.199 4.350 0.002 0.000 0.193 21 E C 2.226 178.902 176.600 0.126 0.000 0.989 21 E CA 1.395 57.920 56.400 0.210 0.000 0.800 21 E CB -0.387 29.450 29.700 0.229 0.000 0.746 21 E HN 0.456 nan 8.360 nan 0.000 0.452 22 A N 1.212 124.064 122.820 0.054 0.000 1.902 22 A HA -0.059 4.262 4.320 0.002 0.000 0.217 22 A C 2.432 180.132 177.584 0.193 0.000 1.181 22 A CA 2.157 54.254 52.037 0.101 0.000 0.623 22 A CB -0.693 18.330 19.000 0.039 0.000 0.818 22 A HN 0.350 nan 8.150 nan 0.000 0.443 23 A N 0.362 123.228 122.820 0.077 0.000 1.969 23 A HA -0.054 4.267 4.320 0.002 0.000 0.218 23 A C 2.387 180.098 177.584 0.211 0.000 1.169 23 A CA 2.030 54.151 52.037 0.141 0.000 0.635 23 A CB -0.920 18.056 19.000 -0.041 0.000 0.810 23 A HN 1.040 nan 8.150 nan 0.000 0.445 24 S N -0.699 115.090 115.700 0.149 0.000 2.500 24 S HA -0.144 4.327 4.470 0.002 0.000 0.239 24 S C 1.440 176.090 174.600 0.083 0.000 0.989 24 S CA 1.110 59.406 58.200 0.160 0.000 0.951 24 S CB -0.297 63.081 63.200 0.296 0.000 0.759 24 S HN 0.552 nan 8.310 nan 0.000 0.523 25 Q N -0.158 119.670 119.800 0.047 0.000 2.472 25 Q HA 0.228 4.569 4.340 0.002 0.000 0.208 25 Q C 0.336 176.048 176.000 -0.480 0.000 0.958 25 Q CA 0.631 56.297 55.803 -0.227 0.000 0.932 25 Q CB -0.361 28.161 28.738 -0.360 0.000 1.007 25 Q HN 0.793 nan 8.270 nan 0.000 0.508 26 F N -1.322 118.644 119.950 0.027 0.000 2.767 26 F HA 0.448 4.976 4.527 0.002 0.000 0.323 26 F C 1.095 176.921 175.800 0.043 0.000 1.091 26 F CA 0.100 58.122 58.000 0.036 0.000 1.192 26 F CB 1.279 40.308 39.000 0.047 0.000 1.056 26 F HN -0.033 nan 8.300 nan 0.000 0.571 27 G N -0.064 108.842 108.800 0.177 0.000 2.320 27 G HA2 0.280 4.241 3.960 0.002 0.000 0.296 27 G HA3 0.280 4.241 3.960 0.002 0.000 0.296 27 G C -1.634 173.308 174.900 0.070 0.000 1.306 27 G CA -1.022 44.154 45.100 0.125 0.000 0.836 27 G HN -0.055 nan 8.290 nan 0.000 0.517 28 E N -0.486 119.744 120.200 0.050 0.000 2.316 28 E HA 0.445 4.796 4.350 0.002 0.000 0.275 28 E C -0.389 176.073 176.600 -0.230 0.000 1.029 28 E CA -0.340 56.004 56.400 -0.095 0.000 0.871 28 E CB 2.128 31.805 29.700 -0.038 0.000 1.022 28 E HN 0.247 nan 8.360 nan 0.000 0.418 29 V N 4.309 123.995 119.914 -0.380 0.000 2.547 29 V HA 0.438 4.559 4.120 0.002 0.000 0.299 29 V C -0.717 174.916 176.094 -0.769 0.000 1.040 29 V CA -0.592 61.487 62.300 -0.369 0.000 0.913 29 V CB 0.636 32.340 31.823 -0.200 0.000 0.992 29 V HN 0.497 nan 8.190 nan 0.000 0.449 30 F N 2.513 122.294 119.950 -0.281 0.000 2.565 30 F HA 0.712 5.240 4.527 0.002 0.000 0.313 30 F C -0.219 175.296 175.800 -0.474 0.000 1.091 30 F CA -0.915 56.720 58.000 -0.608 0.000 0.915 30 F CB 2.099 40.374 39.000 -1.209 0.000 1.208 30 F HN 0.137 nan 8.300 nan 0.000 0.453 31 V N 2.103 121.889 119.914 -0.214 0.000 2.555 31 V HA 0.888 5.009 4.120 0.002 0.000 0.302 31 V C -0.685 175.474 176.094 0.108 0.000 1.038 31 V CA -0.818 61.407 62.300 -0.124 0.000 0.887 31 V CB 1.690 33.369 31.823 -0.240 0.000 0.991 31 V HN 0.908 nan 8.190 nan 0.000 0.434 32 A N 3.599 126.462 122.820 0.071 0.000 2.476 32 A HA 0.947 5.268 4.320 0.002 0.000 0.280 32 A C -0.518 177.076 177.584 0.016 0.000 1.081 32 A CA 0.024 52.154 52.037 0.156 0.000 0.753 32 A CB 1.397 20.529 19.000 0.221 0.000 1.248 32 A HN 1.507 nan 8.150 nan 0.000 0.424 33 A N 3.490 126.299 122.820 -0.018 0.000 2.556 33 A HA 0.999 5.320 4.320 0.002 0.000 0.294 33 A C -3.175 174.383 177.584 -0.043 0.000 1.091 33 A CA -1.837 50.154 52.037 -0.076 0.000 0.704 33 A CB 1.445 20.327 19.000 -0.196 0.000 1.300 33 A HN 0.530 nan 8.150 nan 0.000 0.406 34 P HA 0.089 nan 4.420 nan 0.000 0.265 34 P C -0.736 176.566 177.300 0.003 0.000 1.193 34 P CA 0.367 63.474 63.100 0.011 0.000 0.765 34 P CB 0.548 32.266 31.700 0.030 0.000 0.823 35 D N 1.508 121.936 120.400 0.048 0.000 2.371 35 D HA 0.115 4.756 4.640 0.002 0.000 0.242 35 D C 0.201 176.563 176.300 0.104 0.000 1.218 35 D CA 0.098 54.141 54.000 0.073 0.000 0.945 35 D CB 0.549 41.432 40.800 0.139 0.000 1.137 35 D HN 0.330 nan 8.370 nan 0.000 0.464 36 T N -0.799 113.852 114.554 0.162 0.000 2.828 36 T HA 0.245 4.596 4.350 0.002 0.000 0.290 36 T C -0.093 174.688 174.700 0.134 0.000 1.019 36 T CA -0.602 61.605 62.100 0.179 0.000 1.031 36 T CB 0.396 69.418 68.868 0.256 0.000 1.001 36 T HN 0.500 nan 8.240 nan 0.000 0.531 37 E N 1.299 121.565 120.200 0.111 0.000 2.613 37 E HA -0.187 4.164 4.350 0.002 0.000 0.161 37 E C -0.529 176.120 176.600 0.082 0.000 1.664 37 E CA 0.396 56.849 56.400 0.088 0.000 0.661 37 E CB -1.334 28.416 29.700 0.084 0.000 1.098 37 E HN 0.856 nan 8.360 nan 0.000 0.364 38 Q N -1.008 118.836 119.800 0.074 0.000 2.443 38 Q HA 0.315 4.656 4.340 0.002 0.000 0.241 38 Q C -0.530 175.503 176.000 0.056 0.000 0.880 38 Q CA -0.495 55.348 55.803 0.067 0.000 0.974 38 Q CB 1.058 29.842 28.738 0.077 0.000 1.482 38 Q HN 0.206 nan 8.270 nan 0.000 0.448 39 S N 1.406 117.133 115.700 0.044 0.000 3.074 39 S HA 0.188 4.659 4.470 0.002 0.000 0.359 39 S C 0.630 175.247 174.600 0.029 0.000 1.207 39 S CA 0.095 58.315 58.200 0.032 0.000 1.061 39 S CB 0.299 63.511 63.200 0.021 0.000 0.769 39 S HN 0.887 nan 8.310 nan 0.000 0.512 40 A N 3.479 126.317 122.820 0.031 0.000 2.473 40 A HA 0.539 4.860 4.320 0.002 0.000 0.282 40 A C 0.643 178.223 177.584 -0.006 0.000 1.163 40 A CA -0.002 52.053 52.037 0.031 0.000 0.827 40 A CB -0.921 18.109 19.000 0.049 0.000 1.098 40 A HN 1.839 nan 8.150 nan 0.000 0.515 41 A N 3.131 125.935 122.820 -0.026 0.000 2.476 41 A HA 0.751 5.072 4.320 0.002 0.000 0.280 41 A C 0.321 177.842 177.584 -0.106 0.000 1.081 41 A CA 0.245 52.241 52.037 -0.069 0.000 0.753 41 A CB 0.278 19.253 19.000 -0.042 0.000 1.248 41 A HN 2.779 nan 8.150 nan 0.000 0.424 42 G N 1.678 110.346 108.800 -0.221 0.000 2.722 42 G HA2 -0.000 3.961 3.960 0.002 0.000 0.686 42 G HA3 -0.000 3.961 3.960 0.002 0.000 0.686 42 G C -0.215 174.542 174.900 -0.239 0.000 1.282 42 G CA -0.095 44.859 45.100 -0.242 0.000 0.817 42 G HN 1.161 nan 8.290 nan 0.000 0.605 43 H N 0.160 119.250 119.070 0.033 0.000 2.893 43 H HA 0.545 5.102 4.556 0.002 0.000 0.270 43 H C 1.569 176.907 175.328 0.016 0.000 1.095 43 H CA 0.712 56.778 56.048 0.029 0.000 1.186 43 H CB 0.372 30.157 29.762 0.039 0.000 1.562 43 H HN 0.954 nan 8.280 nan 0.000 0.536 44 A N 1.042 123.919 122.820 0.094 0.000 2.257 44 A HA 0.447 4.768 4.320 0.002 0.000 0.289 44 A C 0.485 178.098 177.584 0.047 0.000 1.095 44 A CA -0.518 51.552 52.037 0.055 0.000 0.836 44 A CB 0.402 19.420 19.000 0.029 0.000 1.111 44 A HN 0.198 nan 8.150 nan 0.000 0.497 45 I N 0.604 121.196 120.570 0.036 0.000 2.634 45 I HA 0.072 4.243 4.170 0.002 0.000 0.284 45 I C 0.346 176.490 176.117 0.044 0.000 1.124 45 I CA 0.243 61.574 61.300 0.051 0.000 1.417 45 I CB 0.964 39.002 38.000 0.065 0.000 1.396 45 I HN 0.543 nan 8.210 nan 0.000 0.571 46 T N 7.294 121.879 114.554 0.052 0.000 2.727 46 T HA 0.403 4.754 4.350 0.002 0.000 0.295 46 T C 0.093 174.832 174.700 0.065 0.000 0.915 46 T CA -0.127 62.007 62.100 0.056 0.000 1.066 46 T CB -0.093 68.826 68.868 0.085 0.000 0.891 46 T HN 0.242 nan 8.240 nan 0.000 0.516 47 I N 2.085 122.687 120.570 0.054 0.000 2.437 47 I HA 0.440 4.611 4.170 0.002 0.000 0.298 47 I C 0.953 177.112 176.117 0.069 0.000 0.984 47 I CA -0.962 60.370 61.300 0.052 0.000 1.214 47 I CB 1.321 39.342 38.000 0.034 0.000 1.365 47 I HN 0.803 nan 8.210 nan 0.000 0.469 48 A N 4.170 127.021 122.820 0.053 0.000 2.704 48 A HA -0.277 4.044 4.320 0.002 0.000 0.299 48 A C -0.153 177.496 177.584 0.107 0.000 1.507 48 A CA 1.228 53.295 52.037 0.051 0.000 0.776 48 A CB -2.252 16.771 19.000 0.039 0.000 1.027 48 A HN 0.913 nan 8.150 nan 0.000 0.475 49 H N -0.735 118.328 119.070 -0.012 0.000 3.017 49 H HA 0.537 5.095 4.556 0.002 0.000 0.340 49 H C -2.597 172.723 175.328 -0.014 0.000 1.014 49 H CA -0.812 55.231 56.048 -0.008 0.000 1.341 49 H CB 1.615 31.375 29.762 -0.002 0.000 1.739 49 H HN 0.224 nan 8.280 nan 0.000 0.506 50 P HA 0.054 nan 4.420 nan 0.000 0.264 50 P C -0.803 176.384 177.300 -0.190 0.000 1.193 50 P CA -0.052 62.894 63.100 -0.256 0.000 0.763 50 P CB 1.050 32.603 31.700 -0.244 0.000 0.810 51 V N 5.236 125.094 119.914 -0.094 0.000 2.495 51 V HA 0.364 4.486 4.120 0.002 0.000 0.298 51 V C 0.580 176.624 176.094 -0.083 0.000 1.031 51 V CA -0.819 61.455 62.300 -0.044 0.000 0.871 51 V CB 1.903 33.716 31.823 -0.016 0.000 0.988 51 V HN 0.505 nan 8.190 nan 0.000 0.432 52 R N 2.928 123.386 120.500 -0.070 0.000 2.428 52 R HA 0.870 5.211 4.340 0.002 0.000 0.294 52 R C -0.355 175.788 176.300 -0.262 0.000 1.000 52 R CA -0.361 55.630 56.100 -0.181 0.000 0.960 52 R CB 1.658 31.930 30.300 -0.047 0.000 1.076 52 R HN 0.836 nan 8.270 nan 0.000 0.475 53 A N 2.635 125.134 122.820 -0.535 0.000 2.547 53 A HA 0.696 5.017 4.320 0.002 0.000 0.297 53 A C -1.800 175.499 177.584 -0.476 0.000 1.056 53 A CA -0.701 51.150 52.037 -0.310 0.000 0.688 53 A CB 1.305 20.260 19.000 -0.075 0.000 1.282 53 A HN 0.616 nan 8.150 nan 0.000 0.400 54 Y N 0.420 120.896 120.300 0.293 0.000 2.524 54 Y HA 0.563 5.114 4.550 0.001 0.000 0.347 54 Y C -2.563 173.320 175.900 -0.028 0.000 1.005 54 Y CA -2.499 55.712 58.100 0.184 0.000 1.025 54 Y CB 1.831 40.363 38.460 0.120 0.000 1.275 54 Y HN 0.440 nan 8.280 nan 0.000 0.460 55 P HA 0.009 nan 4.420 nan 0.000 0.267 55 P C -0.858 176.417 177.300 -0.043 0.000 1.200 55 P CA 0.566 63.339 63.100 -0.546 0.000 0.772 55 P CB 0.390 31.890 31.700 -0.334 0.000 0.855 56 H N 3.302 122.317 119.070 -0.092 0.000 2.856 56 H HA 0.311 4.868 4.556 0.002 0.000 0.355 56 H C -2.692 172.681 175.328 0.075 0.000 1.079 56 H CA -2.197 53.878 56.048 0.044 0.000 1.240 56 H CB 2.122 31.946 29.762 0.102 0.000 1.701 56 H HN 0.268 nan 8.280 nan 0.000 0.527 57 P HA 0.044 nan 4.420 nan 0.000 0.276 57 P C -0.208 177.041 177.300 -0.085 0.000 1.235 57 P CA -0.296 62.734 63.100 -0.117 0.000 0.772 57 P CB 1.090 32.684 31.700 -0.176 0.000 0.871 58 S N 4.217 119.892 115.700 -0.042 0.000 2.593 58 S HA 0.339 4.810 4.470 0.002 0.000 0.269 58 S C -1.920 172.432 174.600 -0.413 0.000 1.334 58 S CA -1.173 56.838 58.200 -0.314 0.000 1.015 58 S CB -0.803 62.336 63.200 -0.102 0.000 0.912 58 S HN 0.425 nan 8.310 nan 0.000 0.541 59 P HA 0.026 nan 4.420 nan 0.000 0.266 59 P C 0.642 177.802 177.300 -0.234 0.000 1.193 59 P CA -0.204 62.640 63.100 -0.427 0.000 0.770 59 P CB 0.480 31.863 31.700 -0.529 0.000 0.836 60 L N 1.603 122.717 121.223 -0.182 0.000 2.056 60 L HA -0.113 4.228 4.340 0.002 0.000 0.207 60 L C 1.835 178.546 176.870 -0.265 0.000 1.078 60 L CA 1.265 55.966 54.840 -0.231 0.000 0.749 60 L CB -0.749 41.134 42.059 -0.294 0.000 0.901 60 L HN 0.503 nan 8.230 nan 0.000 0.433 61 H N 0.077 119.110 119.070 -0.061 0.000 2.813 61 H HA 0.500 5.057 4.556 0.002 0.000 0.312 61 H C -0.130 175.188 175.328 -0.018 0.000 1.228 61 H CA 0.330 56.360 56.048 -0.030 0.000 1.154 61 H CB -0.088 29.669 29.762 -0.008 0.000 1.418 61 H HN 0.253 nan 8.280 nan 0.000 0.525 62 A N 0.865 123.697 122.820 0.019 0.000 2.610 62 A HA 0.544 4.865 4.320 0.002 0.000 0.291 62 A C -2.664 174.875 177.584 -0.075 0.000 1.086 62 A CA -1.489 50.571 52.037 0.038 0.000 0.677 62 A CB 1.123 20.185 19.000 0.103 0.000 1.278 62 A HN 0.007 nan 8.150 nan 0.000 0.414 63 P HA 0.139 nan 4.420 nan 0.000 0.271 63 P C -0.531 176.363 177.300 -0.676 0.000 1.233 63 P CA -0.020 62.843 63.100 -0.396 0.000 0.789 63 P CB 0.206 31.621 31.700 -0.476 0.000 0.951 64 H N 1.824 120.528 119.070 -0.610 0.000 2.683 64 H HA 0.236 4.793 4.556 0.002 0.000 0.339 64 H C -1.215 173.707 175.328 -0.676 0.000 1.081 64 H CA 0.186 55.949 56.048 -0.475 0.000 1.432 64 H CB 0.076 29.687 29.762 -0.251 0.000 1.462 64 H HN 0.165 nan 8.280 nan 0.000 0.557 65 F N 4.699 124.193 119.950 -0.761 0.000 2.557 65 F HA 0.302 4.830 4.527 0.002 0.000 0.316 65 F C -2.215 173.276 175.800 -0.515 0.000 1.141 65 F CA -2.498 55.184 58.000 -0.529 0.000 0.922 65 F CB 1.764 40.731 39.000 -0.056 0.000 1.194 65 F HN 0.478 nan 8.300 nan 0.000 0.443 66 P HA 0.452 nan 4.420 nan 0.000 0.268 66 P C -1.041 176.391 177.300 0.220 0.000 1.205 66 P CA 0.027 63.206 63.100 0.132 0.000 0.771 66 P CB 0.935 32.844 31.700 0.348 0.000 0.858 67 A N 2.620 125.668 122.820 0.379 0.000 2.604 67 A HA 0.708 5.029 4.320 0.002 0.000 0.295 67 A C -2.000 175.845 177.584 0.436 0.000 1.067 67 A CA -0.394 51.914 52.037 0.452 0.000 0.683 67 A CB 0.989 20.259 19.000 0.450 0.000 1.281 67 A HN 0.419 nan 8.150 nan 0.000 0.407 68 Y N 0.423 120.929 120.300 0.344 0.000 2.512 68 Y HA 0.612 5.163 4.550 0.001 0.000 0.348 68 Y C 0.556 176.536 175.900 0.134 0.000 0.990 68 Y CA -0.718 57.538 58.100 0.260 0.000 1.033 68 Y CB 2.224 40.809 38.460 0.209 0.000 1.259 68 Y HN 0.784 nan 8.280 nan 0.000 0.461 69 R N 1.480 122.135 120.500 0.258 0.000 2.294 69 R HA 0.749 5.091 4.340 0.002 0.000 0.319 69 R C -1.797 174.617 176.300 0.189 0.000 0.984 69 R CA -0.780 55.385 56.100 0.108 0.000 0.861 69 R CB 1.176 31.506 30.300 0.050 0.000 1.104 69 R HN 0.341 nan 8.270 nan 0.000 0.451 70 V N 4.006 123.991 119.914 0.118 0.000 2.417 70 V HA 0.327 4.448 4.120 0.002 0.000 0.291 70 V C 0.569 176.719 176.094 0.093 0.000 1.024 70 V CA -0.930 61.428 62.300 0.096 0.000 0.861 70 V CB 1.514 33.376 31.823 0.064 0.000 0.985 70 V HN 0.747 nan 8.190 nan 0.000 0.436 71 R N 3.709 124.269 120.500 0.100 0.000 3.701 71 R HA 0.516 4.857 4.340 0.002 0.000 0.210 71 R C 0.481 176.830 176.300 0.082 0.000 1.598 71 R CA 0.054 56.221 56.100 0.111 0.000 1.427 71 R CB 0.372 30.760 30.300 0.148 0.000 1.339 71 R HN 0.931 nan 8.270 nan 0.000 0.720 72 G N -0.272 108.571 108.800 0.072 0.000 2.650 72 G HA2 0.161 4.122 3.960 0.002 0.000 0.310 72 G HA3 0.161 4.122 3.960 0.002 0.000 0.310 72 G C -0.543 174.396 174.900 0.065 0.000 1.270 72 G CA -0.546 44.594 45.100 0.067 0.000 0.810 72 G HN 0.203 nan 8.290 nan 0.000 0.493 73 T N -1.359 113.235 114.554 0.067 0.000 2.847 73 T HA 0.517 4.868 4.350 0.002 0.000 0.279 73 T C -1.703 173.042 174.700 0.075 0.000 0.984 73 T CA -1.101 61.047 62.100 0.081 0.000 0.988 73 T CB 1.993 70.915 68.868 0.090 0.000 1.040 73 T HN 0.094 nan 8.240 nan 0.000 0.528 74 P HA 0.003 nan 4.420 nan 0.000 0.216 74 P C 1.590 178.923 177.300 0.055 0.000 1.150 74 P CA 1.407 64.538 63.100 0.052 0.000 0.837 74 P CB -0.284 31.437 31.700 0.035 0.000 0.786 75 A N -0.343 122.516 122.820 0.066 0.000 1.969 75 A HA -0.198 4.123 4.320 0.002 0.000 0.218 75 A C 1.975 179.612 177.584 0.089 0.000 1.169 75 A CA 1.810 53.886 52.037 0.065 0.000 0.635 75 A CB -1.312 17.718 19.000 0.050 0.000 0.810 75 A HN 0.077 nan 8.150 nan 0.000 0.445 76 D N -0.286 120.160 120.400 0.076 0.000 2.144 76 D HA -0.131 4.510 4.640 0.002 0.000 0.199 76 D C 1.991 178.327 176.300 0.060 0.000 0.984 76 D CA 1.395 55.435 54.000 0.068 0.000 0.834 76 D CB -0.556 40.276 40.800 0.053 0.000 0.955 76 D HN 0.465 nan 8.370 nan 0.000 0.465 77 C N 0.074 119.409 119.300 0.059 0.000 2.425 77 C HA -0.057 4.404 4.460 0.002 0.000 0.277 77 C C 2.911 177.945 174.990 0.074 0.000 1.280 77 C CA 0.097 59.148 59.018 0.056 0.000 1.744 77 C CB -0.798 26.970 27.740 0.046 0.000 1.989 77 C HN 0.168 nan 8.230 nan 0.000 0.491 78 V N 1.338 121.311 119.914 0.098 0.000 2.323 78 V HA -0.158 3.963 4.120 0.002 0.000 0.244 78 V C 2.748 178.932 176.094 0.150 0.000 1.041 78 V CA 2.142 64.525 62.300 0.138 0.000 1.025 78 V CB -1.294 30.634 31.823 0.175 0.000 0.656 78 V HN 0.568 nan 8.190 nan 0.000 0.451 79 A N -0.290 122.646 122.820 0.193 0.000 1.883 79 A HA -0.199 4.122 4.320 0.002 0.000 0.217 79 A C 2.301 179.869 177.584 -0.028 0.000 1.186 79 A CA 2.018 54.123 52.037 0.113 0.000 0.624 79 A CB -0.642 18.459 19.000 0.169 0.000 0.822 79 A HN 0.426 nan 8.150 nan 0.000 0.444 80 L N -0.593 120.617 121.223 -0.022 0.000 2.056 80 L HA -0.122 4.219 4.340 0.002 0.000 0.207 80 L C 2.552 179.361 176.870 -0.102 0.000 1.078 80 L CA 1.992 56.780 54.840 -0.087 0.000 0.749 80 L CB -1.201 40.794 42.059 -0.106 0.000 0.901 80 L HN 0.471 nan 8.230 nan 0.000 0.433 81 G N 0.133 108.925 108.800 -0.014 0.000 2.446 81 G HA2 -0.269 3.692 3.960 0.002 0.000 0.217 81 G HA3 -0.269 3.692 3.960 0.002 0.000 0.217 81 G C 1.593 176.512 174.900 0.031 0.000 1.168 81 G CA 0.738 45.893 45.100 0.092 0.000 0.771 81 G HN 0.385 nan 8.290 nan 0.000 0.551 82 L N -0.299 120.910 121.223 -0.024 0.000 2.191 82 L HA -0.110 4.231 4.340 0.002 0.000 0.212 82 L C 2.606 179.390 176.870 -0.142 0.000 1.103 82 L CA 1.282 56.066 54.840 -0.093 0.000 0.769 82 L CB -0.543 41.403 42.059 -0.188 0.000 0.908 82 L HN 0.391 nan 8.230 nan 0.000 0.438 83 H N 0.665 119.591 119.070 -0.241 0.000 2.329 83 H HA -0.036 4.521 4.556 0.002 0.000 0.306 83 H C 2.292 177.420 175.328 -0.334 0.000 1.062 83 H CA 1.122 57.013 56.048 -0.262 0.000 1.364 83 H CB 0.232 29.843 29.762 -0.250 0.000 1.409 83 H HN 0.248 nan 8.280 nan 0.000 0.519 84 L N -0.159 120.742 121.223 -0.536 0.000 2.141 84 L HA -0.111 4.231 4.340 0.002 0.000 0.209 84 L C 1.228 177.549 176.870 -0.915 0.000 1.094 84 L CA 1.026 55.349 54.840 -0.862 0.000 0.763 84 L CB -0.180 41.118 42.059 -1.269 0.000 0.908 84 L HN 0.188 nan 8.230 nan 0.000 0.437 85 F N -0.640 119.112 119.950 -0.331 0.000 2.698 85 F HA 0.316 4.845 4.527 0.002 0.000 0.304 85 F C 1.469 176.981 175.800 -0.480 0.000 1.108 85 F CA -0.741 56.953 58.000 -0.510 0.000 1.263 85 F CB -0.125 38.445 39.000 -0.717 0.000 1.013 85 F HN -0.125 nan 8.300 nan 0.000 0.532 86 G N 2.710 111.371 108.800 -0.232 0.000 2.484 86 G HA2 0.284 4.245 3.960 0.002 0.000 0.235 86 G HA3 0.284 4.245 3.960 0.002 0.000 0.235 86 G C -2.197 172.607 174.900 -0.159 0.000 1.282 86 G CA -0.615 44.375 45.100 -0.183 0.000 0.857 86 G HN -0.011 nan 8.290 nan 0.000 0.571 87 P HA 0.426 nan 4.420 nan 0.000 0.286 87 P C -0.821 176.444 177.300 -0.058 0.000 1.261 87 P CA -0.477 62.576 63.100 -0.079 0.000 0.821 87 P CB 1.951 33.621 31.700 -0.049 0.000 1.013 88 V N 2.601 122.491 119.914 -0.040 0.000 2.555 88 V HA 0.205 4.326 4.120 0.002 0.000 0.302 88 V C 0.800 176.903 176.094 0.016 0.000 1.038 88 V CA -0.204 62.098 62.300 0.003 0.000 0.887 88 V CB 1.776 33.606 31.823 0.012 0.000 0.991 88 V HN 0.570 nan 8.190 nan 0.000 0.434 89 D N 2.207 122.631 120.400 0.041 0.000 2.379 89 D HA 0.191 4.832 4.640 0.002 0.000 0.218 89 D C -0.028 176.276 176.300 0.007 0.000 1.006 89 D CA 0.668 54.684 54.000 0.026 0.000 0.893 89 D CB 1.480 42.310 40.800 0.049 0.000 1.019 89 D HN 0.302 nan 8.370 nan 0.000 0.503 90 L N 0.732 121.974 121.223 0.032 0.000 2.445 90 L HA 0.378 4.719 4.340 0.002 0.000 0.262 90 L C -1.704 175.194 176.870 0.046 0.000 0.974 90 L CA -0.719 54.130 54.840 0.015 0.000 0.822 90 L CB 2.562 44.651 42.059 0.050 0.000 1.339 90 L HN -0.355 nan 8.230 nan 0.000 0.409 91 V N 5.639 125.578 119.914 0.042 0.000 2.409 91 V HA 0.539 4.660 4.120 0.002 0.000 0.291 91 V C -0.377 175.769 176.094 0.087 0.000 1.020 91 V CA -0.432 61.905 62.300 0.062 0.000 0.848 91 V CB 1.503 33.369 31.823 0.071 0.000 0.990 91 V HN 0.610 nan 8.190 nan 0.000 0.430 92 L N 3.709 124.978 121.223 0.076 0.000 2.341 92 L HA 0.693 5.034 4.340 0.002 0.000 0.278 92 L C -0.069 176.842 176.870 0.069 0.000 1.005 92 L CA -0.260 54.658 54.840 0.130 0.000 0.818 92 L CB 2.095 44.195 42.059 0.068 0.000 1.259 92 L HN 0.637 nan 8.230 nan 0.000 0.418 93 S N 1.492 117.274 115.700 0.137 0.000 2.532 93 S HA 0.936 5.407 4.470 0.002 0.000 0.299 93 S C -0.175 174.488 174.600 0.104 0.000 1.105 93 S CA 0.316 58.552 58.200 0.060 0.000 1.018 93 S CB 1.546 64.769 63.200 0.039 0.000 1.021 93 S HN 1.037 nan 8.310 nan 0.000 0.483 94 G N 2.113 110.913 108.800 0.000 0.000 2.270 94 G HA2 0.017 3.978 3.960 0.002 0.000 0.268 94 G HA3 0.017 3.978 3.960 0.002 0.000 0.268 94 G C -1.324 173.501 174.900 -0.125 0.000 1.312 94 G CA -0.331 44.775 45.100 0.010 0.000 1.050 94 G HN 1.111 nan 8.290 nan 0.000 0.474 95 V N 1.558 121.390 119.914 -0.136 0.000 2.470 95 V HA 0.356 4.477 4.120 0.002 0.000 0.276 95 V C 0.913 177.049 176.094 0.070 0.000 1.040 95 V CA -0.113 62.213 62.300 0.044 0.000 1.008 95 V CB 0.906 32.795 31.823 0.109 0.000 0.990 95 V HN 0.763 nan 8.190 nan 0.000 0.477 96 N N 4.227 122.990 118.700 0.106 0.000 2.492 96 N HA 0.138 4.879 4.740 0.002 0.000 0.260 96 N C -0.411 175.178 175.510 0.132 0.000 1.215 96 N CA -0.059 53.044 53.050 0.088 0.000 0.923 96 N CB 0.484 39.010 38.487 0.065 0.000 1.092 96 N HN 0.617 nan 8.380 nan 0.000 0.448 97 L N 3.008 124.305 121.223 0.123 0.000 2.356 97 L HA 0.488 4.829 4.340 0.002 0.000 0.282 97 L C 0.744 177.669 176.870 0.092 0.000 1.132 97 L CA -0.439 54.484 54.840 0.138 0.000 0.923 97 L CB -0.401 41.742 42.059 0.140 0.000 1.278 97 L HN 0.768 nan 8.230 nan 0.000 0.436 98 G N 0.870 109.718 108.800 0.079 0.000 2.435 98 G HA2 0.001 3.962 3.960 0.002 0.000 0.603 98 G HA3 0.001 3.962 3.960 0.002 0.000 0.603 98 G C -0.534 174.392 174.900 0.043 0.000 1.496 98 G CA -0.476 44.656 45.100 0.054 0.000 0.896 98 G HN 0.497 nan 8.290 nan 0.000 0.657 99 S N 0.696 116.412 115.700 0.025 0.000 2.600 99 S HA 0.633 5.104 4.470 0.002 0.000 0.265 99 S C 0.171 174.770 174.600 -0.002 0.000 1.325 99 S CA -0.414 57.792 58.200 0.009 0.000 1.002 99 S CB 1.407 64.606 63.200 -0.001 0.000 0.921 99 S HN 0.712 nan 8.310 nan 0.000 0.554 100 N N 1.343 120.032 118.700 -0.018 0.000 2.725 100 N HA 0.386 5.127 4.740 0.002 0.000 0.248 100 N C -1.530 173.951 175.510 -0.049 0.000 1.402 100 N CA -0.144 52.883 53.050 -0.038 0.000 0.766 100 N CB 0.754 39.219 38.487 -0.036 0.000 1.223 100 N HN 0.564 nan 8.380 nan 0.000 0.515 101 L N -0.565 120.627 121.223 -0.051 0.000 2.319 101 L HA 0.684 5.025 4.340 0.002 0.000 0.267 101 L C 1.531 178.383 176.870 -0.029 0.000 1.011 101 L CA -0.553 54.270 54.840 -0.029 0.000 0.818 101 L CB 1.551 43.610 42.059 -0.001 0.000 1.316 101 L HN 0.458 nan 8.230 nan 0.000 0.432 102 G N 0.902 109.721 108.800 0.030 0.000 2.685 102 G HA2 -0.410 3.551 3.960 0.002 0.000 0.329 102 G HA3 -0.410 3.551 3.960 0.002 0.000 0.329 102 G C 0.970 175.924 174.900 0.091 0.000 1.271 102 G CA 0.879 46.038 45.100 0.097 0.000 1.003 102 G HN 1.036 nan 8.290 nan 0.000 0.549 103 H N 1.843 120.982 119.070 0.115 0.000 2.518 103 H HA 0.087 4.644 4.556 0.002 0.000 0.289 103 H C 2.105 177.482 175.328 0.082 0.000 1.051 103 H CA 1.746 57.851 56.048 0.095 0.000 1.280 103 H CB -0.327 29.424 29.762 -0.019 0.000 1.380 103 H HN 0.759 nan 8.280 nan 0.000 0.566 104 E N 0.850 120.725 120.200 -0.541 0.000 2.268 104 E HA -0.016 4.335 4.350 0.002 0.000 0.195 104 E C 2.243 178.787 176.600 -0.094 0.000 0.995 104 E CA 0.662 56.867 56.400 -0.324 0.000 0.836 104 E CB 0.076 29.609 29.700 -0.279 0.000 0.763 104 E HN 0.524 nan 8.360 nan 0.000 0.491 105 I N -0.158 120.376 120.570 -0.059 0.000 2.264 105 I HA -0.260 3.911 4.170 0.002 0.000 0.248 105 I C 1.885 177.964 176.117 -0.063 0.000 1.111 105 I CA 1.144 62.407 61.300 -0.063 0.000 1.382 105 I CB -0.319 37.632 38.000 -0.081 0.000 1.060 105 I HN 0.241 nan 8.210 nan 0.000 0.418 106 W N 0.787 121.940 121.300 -0.244 0.000 2.318 106 W HA -0.224 4.437 4.660 0.002 0.000 0.313 106 W C 2.394 178.721 176.519 -0.320 0.000 1.221 106 W CA 1.442 58.579 57.345 -0.347 0.000 1.266 106 W CB -0.349 28.756 29.460 -0.592 0.000 1.150 106 W HN 0.216 nan 8.180 nan 0.000 0.496 107 H N -1.585 117.645 119.070 0.266 0.000 2.517 107 H HA 0.207 4.764 4.556 0.002 0.000 0.282 107 H C 0.561 175.963 175.328 0.124 0.000 1.023 107 H CA 0.338 56.518 56.048 0.219 0.000 1.169 107 H CB -0.300 29.572 29.762 0.185 0.000 1.454 107 H HN -0.148 nan 8.280 nan 0.000 0.556 108 S N 0.634 116.363 115.700 0.048 0.000 2.505 108 S HA 0.222 4.693 4.470 0.002 0.000 0.276 108 S C 1.616 176.000 174.600 -0.360 0.000 1.274 108 S CA -0.154 58.000 58.200 -0.077 0.000 1.053 108 S CB 0.940 64.096 63.200 -0.074 0.000 0.919 108 S HN 0.484 nan 8.310 nan 0.000 0.490 109 G N 3.545 112.089 108.800 -0.427 0.000 2.448 109 G HA2 -0.098 3.864 3.960 0.002 0.000 0.218 109 G HA3 -0.098 3.864 3.960 0.002 0.000 0.218 109 G C 1.258 175.999 174.900 -0.266 0.000 1.135 109 G CA 0.972 45.686 45.100 -0.643 0.000 0.784 109 G HN 0.720 nan 8.290 nan 0.000 0.543 110 T N 0.990 115.459 114.554 -0.142 0.000 2.737 110 T HA -0.106 4.245 4.350 0.002 0.000 0.265 110 T C 2.564 177.214 174.700 -0.083 0.000 1.038 110 T CA 1.243 63.300 62.100 -0.072 0.000 1.144 110 T CB -0.245 68.608 68.868 -0.026 0.000 0.866 110 T HN 0.059 nan 8.240 nan 0.000 0.434 111 V N 1.838 121.685 119.914 -0.112 0.000 2.407 111 V HA -0.157 3.965 4.120 0.002 0.000 0.248 111 V C 2.910 178.932 176.094 -0.119 0.000 1.055 111 V CA 1.565 63.799 62.300 -0.111 0.000 1.049 111 V CB -1.257 30.490 31.823 -0.125 0.000 0.662 111 V HN 0.526 nan 8.190 nan 0.000 0.455 112 A N 0.117 122.836 122.820 -0.167 0.000 1.940 112 A HA -0.185 4.136 4.320 0.002 0.000 0.219 112 A C 2.427 179.967 177.584 -0.072 0.000 1.176 112 A CA 2.277 54.234 52.037 -0.132 0.000 0.631 112 A CB -0.735 18.149 19.000 -0.194 0.000 0.814 112 A HN 0.585 nan 8.150 nan 0.000 0.446 113 A N -0.266 122.518 122.820 -0.060 0.000 1.873 113 A HA 0.193 4.514 4.320 0.002 0.000 0.215 113 A C 2.527 180.111 177.584 -0.001 0.000 1.186 113 A CA 2.052 54.081 52.037 -0.014 0.000 0.616 113 A CB -1.049 17.948 19.000 -0.005 0.000 0.823 113 A HN 1.074 nan 8.150 nan 0.000 0.442 114 A N -0.145 122.669 122.820 -0.010 0.000 1.902 114 A HA -0.177 4.144 4.320 0.002 0.000 0.217 114 A C 2.128 179.713 177.584 0.002 0.000 1.181 114 A CA 2.078 54.119 52.037 0.007 0.000 0.623 114 A CB -0.485 18.512 19.000 -0.006 0.000 0.818 114 A HN 0.562 nan 8.150 nan 0.000 0.443 115 K N -0.856 119.522 120.400 -0.037 0.000 2.063 115 K HA -0.263 4.058 4.320 0.002 0.000 0.208 115 K C 2.263 178.847 176.600 -0.027 0.000 1.048 115 K CA 1.820 58.087 56.287 -0.032 0.000 0.928 115 K CB -0.151 32.301 32.500 -0.079 0.000 0.713 115 K HN 0.410 nan 8.250 nan 0.000 0.442 116 Q N 0.118 119.877 119.800 -0.069 0.000 2.084 116 Q HA -0.088 4.253 4.340 0.002 0.000 0.202 116 Q C 1.865 177.776 176.000 -0.147 0.000 0.978 116 Q CA 2.207 57.905 55.803 -0.174 0.000 0.844 116 Q CB -0.741 27.932 28.738 -0.109 0.000 0.898 116 Q HN 0.451 nan 8.270 nan 0.000 0.426 117 G N -1.070 107.756 108.800 0.044 0.000 2.418 117 G HA2 -0.303 3.658 3.960 0.002 0.000 0.217 117 G HA3 -0.303 3.658 3.960 0.002 0.000 0.217 117 G C 1.346 176.320 174.900 0.123 0.000 1.158 117 G CA 0.809 45.997 45.100 0.147 0.000 0.771 117 G HN 0.518 nan 8.290 nan 0.000 0.545 118 Y N 0.744 121.009 120.300 -0.058 0.000 2.242 118 Y HA 0.032 4.583 4.550 0.002 0.000 0.291 118 Y C 2.587 178.440 175.900 -0.078 0.000 1.137 118 Y CA 0.923 58.979 58.100 -0.074 0.000 1.181 118 Y CB -0.010 38.399 38.460 -0.084 0.000 0.989 118 Y HN 0.092 nan 8.280 nan 0.000 0.527 119 L N -1.234 119.934 121.223 -0.091 0.000 2.191 119 L HA -0.212 4.129 4.340 0.002 0.000 0.212 119 L C 1.288 178.043 176.870 -0.191 0.000 1.103 119 L CA 0.770 55.479 54.840 -0.219 0.000 0.769 119 L CB -0.412 41.462 42.059 -0.310 0.000 0.908 119 L HN 0.191 nan 8.230 nan 0.000 0.438 120 F N 0.095 119.999 119.950 -0.076 0.000 2.804 120 F HA 0.224 4.752 4.527 0.002 0.000 0.303 120 F C 1.716 177.451 175.800 -0.108 0.000 1.154 120 F CA 0.264 58.219 58.000 -0.074 0.000 1.401 120 F CB -0.569 38.405 39.000 -0.044 0.000 1.106 120 F HN 0.139 nan 8.300 nan 0.000 0.568 121 G N 0.585 109.371 108.800 -0.023 0.000 2.132 121 G HA2 -0.244 3.717 3.960 0.002 0.000 0.228 121 G HA3 -0.244 3.717 3.960 0.002 0.000 0.228 121 G C -0.049 174.791 174.900 -0.100 0.000 1.000 121 G CA 0.029 45.059 45.100 -0.116 0.000 0.693 121 G HN 0.294 nan 8.290 nan 0.000 0.515 122 L N -0.228 120.955 121.223 -0.066 0.000 2.286 122 L HA 0.743 5.084 4.340 0.002 0.000 0.265 122 L C 0.709 177.545 176.870 -0.056 0.000 1.012 122 L CA -1.130 53.682 54.840 -0.048 0.000 0.818 122 L CB 1.807 43.871 42.059 0.008 0.000 1.337 122 L HN 0.088 nan 8.230 nan 0.000 0.438 123 S N 0.173 115.758 115.700 -0.192 0.000 2.601 123 S HA 0.759 5.230 4.470 0.002 0.000 0.271 123 S C -0.226 174.164 174.600 -0.351 0.000 1.305 123 S CA -0.438 57.443 58.200 -0.532 0.000 1.022 123 S CB 1.518 64.064 63.200 -1.090 0.000 0.940 123 S HN 0.690 nan 8.310 nan 0.000 0.525 124 A N 0.857 123.480 122.820 -0.328 0.000 2.612 124 A HA 0.869 5.190 4.320 0.002 0.000 0.293 124 A C -1.432 176.240 177.584 0.146 0.000 1.075 124 A CA -0.474 51.552 52.037 -0.020 0.000 0.680 124 A CB 1.128 20.148 19.000 0.032 0.000 1.279 124 A HN 1.253 nan 8.150 nan 0.000 0.411 125 A N -0.235 122.694 122.820 0.182 0.000 2.547 125 A HA 0.931 5.252 4.320 0.002 0.000 0.297 125 A C -0.406 177.224 177.584 0.078 0.000 1.056 125 A CA 0.127 52.238 52.037 0.124 0.000 0.688 125 A CB 1.142 20.250 19.000 0.180 0.000 1.282 125 A HN 2.553 nan 8.150 nan 0.000 0.400 126 A N 0.856 123.620 122.820 -0.093 0.000 2.325 126 A HA 0.908 5.229 4.320 0.002 0.000 0.333 126 A C -1.252 176.210 177.584 -0.203 0.000 1.155 126 A CA -0.340 51.684 52.037 -0.021 0.000 0.814 126 A CB 0.455 19.424 19.000 -0.053 0.000 1.206 126 A HN 0.867 nan 8.150 nan 0.000 0.482 127 F N 0.635 120.586 119.950 0.002 0.000 2.529 127 F HA 0.637 5.165 4.527 0.002 0.000 0.320 127 F C 0.390 176.202 175.800 0.021 0.000 1.118 127 F CA -0.107 57.904 58.000 0.018 0.000 0.915 127 F CB 2.743 41.759 39.000 0.027 0.000 1.161 127 F HN 0.466 nan 8.300 nan 0.000 0.445 128 S N 1.533 117.334 115.700 0.167 0.000 2.546 128 S HA 0.670 5.141 4.470 0.002 0.000 0.274 128 S C -1.554 173.116 174.600 0.117 0.000 1.121 128 S CA -0.806 57.467 58.200 0.122 0.000 0.887 128 S CB 2.340 65.570 63.200 0.050 0.000 1.094 128 S HN 0.497 nan 8.310 nan 0.000 0.474 129 V N 3.959 123.946 119.914 0.122 0.000 2.540 129 V HA 0.667 4.788 4.120 0.002 0.000 0.302 129 V C -2.597 173.520 176.094 0.037 0.000 1.035 129 V CA -2.504 59.842 62.300 0.077 0.000 0.873 129 V CB 2.043 33.919 31.823 0.088 0.000 0.992 129 V HN 0.715 nan 8.190 nan 0.000 0.428 130 P HA 0.241 nan 4.420 nan 0.000 0.280 130 P C -0.996 176.296 177.300 -0.014 0.000 1.300 130 P CA -0.272 62.824 63.100 -0.005 0.000 0.785 130 P CB 0.798 32.483 31.700 -0.025 0.000 0.874 131 L N 1.404 122.628 121.223 0.002 0.000 2.435 131 L HA 0.567 4.909 4.340 0.002 0.000 0.253 131 L C -0.387 176.485 176.870 0.003 0.000 1.087 131 L CA -0.793 54.044 54.840 -0.005 0.000 0.950 131 L CB -0.424 41.637 42.059 0.003 0.000 1.304 131 L HN 0.013 nan 8.230 nan 0.000 0.453 132 N N 1.964 120.661 118.700 -0.005 0.000 2.589 132 N HA 0.612 5.353 4.740 0.002 0.000 0.232 132 N C 1.023 176.530 175.510 -0.005 0.000 1.015 132 N CA 1.098 54.149 53.050 0.002 0.000 0.931 132 N CB 1.031 39.518 38.487 0.001 0.000 1.150 132 N HN 0.860 nan 8.380 nan 0.000 0.512 133 G N 2.279 111.079 108.800 0.001 0.000 4.933 133 G HA2 -0.297 3.664 3.960 0.002 0.000 0.285 133 G HA3 -0.297 3.664 3.960 0.002 0.000 0.285 133 G C 0.163 175.059 174.900 -0.007 0.000 1.596 133 G CA 0.004 45.102 45.100 -0.003 0.000 1.081 133 G HN 0.624 nan 8.290 nan 0.000 0.710 134 E N 0.570 120.760 120.200 -0.017 0.000 2.438 134 E HA 0.371 4.722 4.350 0.002 0.000 0.261 134 E C 0.075 176.658 176.600 -0.028 0.000 1.103 134 E CA 0.278 56.664 56.400 -0.024 0.000 0.959 134 E CB 0.997 30.677 29.700 -0.033 0.000 0.958 134 E HN 0.925 nan 8.360 nan 0.000 0.447 135 V N 4.610 124.503 119.914 -0.035 0.000 2.483 135 V HA 0.424 4.545 4.120 0.002 0.000 0.295 135 V C -2.229 173.803 176.094 -0.103 0.000 1.035 135 V CA -1.924 60.348 62.300 -0.046 0.000 0.896 135 V CB 1.584 33.393 31.823 -0.023 0.000 0.986 135 V HN 0.678 nan 8.190 nan 0.000 0.447 136 P HA 0.217 nan 4.420 nan 0.000 0.271 136 P C -1.325 175.692 177.300 -0.471 0.000 1.220 136 P CA 0.049 62.929 63.100 -0.367 0.000 0.768 136 P CB 0.890 32.287 31.700 -0.506 0.000 0.848 137 D N 2.586 122.754 120.400 -0.387 0.000 2.473 137 D HA 0.166 4.808 4.640 0.002 0.000 0.226 137 D C 0.392 176.545 176.300 -0.245 0.000 1.089 137 D CA -0.678 53.180 54.000 -0.237 0.000 0.883 137 D CB -0.118 40.626 40.800 -0.093 0.000 1.029 137 D HN 0.042 nan 8.370 nan 0.000 0.517 138 F N 2.385 122.373 119.950 0.063 0.000 2.293 138 F HA 0.016 4.544 4.527 0.002 0.000 0.300 138 F C 2.416 178.259 175.800 0.071 0.000 1.086 138 F CA 0.871 58.913 58.000 0.070 0.000 1.375 138 F CB -0.485 38.559 39.000 0.074 0.000 1.045 138 F HN 0.517 nan 8.300 nan 0.000 0.516 139 A N 0.208 123.141 122.820 0.188 0.000 1.873 139 A HA 0.008 4.329 4.320 0.002 0.000 0.215 139 A C 2.609 180.254 177.584 0.103 0.000 1.186 139 A CA 1.599 53.716 52.037 0.133 0.000 0.616 139 A CB -1.500 17.555 19.000 0.093 0.000 0.823 139 A HN 0.368 nan 8.150 nan 0.000 0.442 140 G N -0.463 108.381 108.800 0.073 0.000 2.422 140 G HA2 -0.085 3.876 3.960 0.002 0.000 0.218 140 G HA3 -0.085 3.876 3.960 0.002 0.000 0.218 140 G C 1.399 176.368 174.900 0.114 0.000 1.140 140 G CA 0.916 46.058 45.100 0.070 0.000 0.775 140 G HN 0.426 nan 8.290 nan 0.000 0.545 141 L N -0.308 120.992 121.223 0.127 0.000 2.558 141 L HA 0.205 4.546 4.340 0.002 0.000 0.225 141 L C 2.691 179.702 176.870 0.235 0.000 1.128 141 L CA -0.072 54.889 54.840 0.202 0.000 0.868 141 L CB -0.150 42.011 42.059 0.170 0.000 1.006 141 L HN 0.182 nan 8.230 nan 0.000 0.454 142 R N 1.075 121.686 120.500 0.185 0.000 2.096 142 R HA -0.184 4.157 4.340 0.002 0.000 0.240 142 R C -0.458 175.915 176.300 0.121 0.000 1.139 142 R CA 1.862 58.054 56.100 0.154 0.000 0.952 142 R CB -1.011 29.361 30.300 0.119 0.000 0.854 142 R HN 0.203 nan 8.270 nan 0.000 0.436 143 P HA -0.179 nan 4.420 nan 0.000 0.215 143 P C 0.410 177.675 177.300 -0.059 0.000 1.157 143 P CA 1.483 64.553 63.100 -0.050 0.000 0.874 143 P CB -0.241 31.369 31.700 -0.149 0.000 0.790 144 W N -0.846 120.500 121.300 0.077 0.000 2.402 144 W HA -0.043 4.618 4.660 0.002 0.000 0.286 144 W C 2.231 178.818 176.519 0.114 0.000 1.221 144 W CA 0.375 57.774 57.345 0.090 0.000 1.257 144 W CB -0.718 28.801 29.460 0.098 0.000 1.120 144 W HN -0.129 nan 8.180 nan 0.000 0.551 145 L N -0.375 121.051 121.223 0.338 0.000 2.056 145 L HA -0.241 4.100 4.340 0.002 0.000 0.207 145 L C 2.252 179.235 176.870 0.188 0.000 1.078 145 L CA 1.122 56.106 54.840 0.240 0.000 0.749 145 L CB -0.907 41.231 42.059 0.132 0.000 0.901 145 L HN 0.050 nan 8.230 nan 0.000 0.433 146 L N -0.630 120.704 121.223 0.185 0.000 2.046 146 L HA -0.213 4.128 4.340 0.002 0.000 0.208 146 L C 2.801 179.797 176.870 0.210 0.000 1.077 146 L CA 0.980 55.975 54.840 0.257 0.000 0.747 146 L CB -0.508 41.660 42.059 0.182 0.000 0.896 146 L HN 0.238 nan 8.230 nan 0.000 0.432 147 R N 0.243 120.799 120.500 0.094 0.000 2.096 147 R HA -0.125 4.217 4.340 0.002 0.000 0.235 147 R C 2.136 178.426 176.300 -0.017 0.000 1.127 147 R CA 2.151 58.251 56.100 0.001 0.000 0.968 147 R CB -0.987 29.227 30.300 -0.143 0.000 0.861 147 R HN 0.193 nan 8.270 nan 0.000 0.440 148 T N 1.170 115.793 114.554 0.116 0.000 2.708 148 T HA -0.067 4.284 4.350 0.002 0.000 0.266 148 T C 1.752 176.449 174.700 -0.005 0.000 1.037 148 T CA 1.608 63.760 62.100 0.087 0.000 1.146 148 T CB -0.220 68.870 68.868 0.371 0.000 0.865 148 T HN 0.147 nan 8.240 nan 0.000 0.435 149 L N 0.654 121.865 121.223 -0.019 0.000 2.083 149 L HA -0.115 4.226 4.340 0.002 0.000 0.209 149 L C 2.784 179.392 176.870 -0.438 0.000 1.083 149 L CA 1.395 56.063 54.840 -0.287 0.000 0.752 149 L CB -0.550 41.108 42.059 -0.668 0.000 0.899 149 L HN 0.329 nan 8.230 nan 0.000 0.433 150 E N -0.431 119.616 120.200 -0.254 0.000 2.058 150 E HA -0.220 4.131 4.350 0.002 0.000 0.194 150 E C 2.111 178.658 176.600 -0.088 0.000 0.997 150 E CA 1.979 58.360 56.400 -0.032 0.000 0.801 150 E CB -0.095 29.670 29.700 0.108 0.000 0.746 150 E HN 0.470 nan 8.360 nan 0.000 0.450 151 T N 1.485 115.932 114.554 -0.178 0.000 2.746 151 T HA -0.108 4.243 4.350 0.002 0.000 0.267 151 T C 1.957 176.607 174.700 -0.083 0.000 1.039 151 T CA 0.758 62.734 62.100 -0.205 0.000 1.142 151 T CB -0.152 68.367 68.868 -0.582 0.000 0.866 151 T HN 0.095 nan 8.240 nan 0.000 0.444 152 L N 0.483 121.629 121.223 -0.128 0.000 2.083 152 L HA 0.015 4.356 4.340 0.002 0.000 0.209 152 L C 2.174 178.874 176.870 -0.282 0.000 1.083 152 L CA 1.028 55.729 54.840 -0.231 0.000 0.752 152 L CB -0.565 41.355 42.059 -0.232 0.000 0.899 152 L HN 0.263 nan 8.230 nan 0.000 0.433 153 L N -0.523 120.645 121.223 -0.092 0.000 2.622 153 L HA -0.056 4.285 4.340 0.002 0.000 0.233 153 L C 2.336 179.249 176.870 0.072 0.000 1.156 153 L CA 0.362 55.233 54.840 0.051 0.000 0.866 153 L CB -0.353 41.730 42.059 0.041 0.000 0.980 153 L HN 0.236 nan 8.230 nan 0.000 0.448 154 R N -0.425 120.091 120.500 0.026 0.000 2.254 154 R HA 0.187 4.529 4.340 0.002 0.000 0.195 154 R C 0.657 176.984 176.300 0.046 0.000 0.957 154 R CA -0.048 56.082 56.100 0.050 0.000 1.024 154 R CB 0.169 30.498 30.300 0.048 0.000 0.952 154 R HN 0.264 nan 8.270 nan 0.000 0.484 155 L N 1.947 123.169 121.223 -0.002 0.000 2.482 155 L HA 0.006 4.347 4.340 0.002 0.000 0.273 155 L C 0.630 177.571 176.870 0.120 0.000 1.228 155 L CA 0.324 55.153 54.840 -0.018 0.000 0.827 155 L CB 0.250 42.177 42.059 -0.221 0.000 1.099 155 L HN 0.036 nan 8.230 nan 0.000 0.494 156 E N 1.767 122.028 120.200 0.101 0.000 2.373 156 E HA 0.189 4.540 4.350 0.002 0.000 0.267 156 E C -0.646 176.091 176.600 0.228 0.000 1.032 156 E CA -0.300 56.177 56.400 0.128 0.000 0.889 156 E CB 0.846 30.588 29.700 0.070 0.000 0.984 156 E HN 0.397 nan 8.360 nan 0.000 0.425 157 R N 2.737 123.351 120.500 0.189 0.000 2.540 157 R HA 0.388 4.729 4.340 0.002 0.000 0.287 157 R C -1.921 174.429 176.300 0.082 0.000 0.980 157 R CA -1.589 54.605 56.100 0.156 0.000 0.966 157 R CB 0.456 30.810 30.300 0.091 0.000 1.106 157 R HN 0.442 nan 8.270 nan 0.000 0.480 158 P HA 0.290 nan 4.420 nan 0.000 0.282 158 P C -1.244 176.202 177.300 0.243 0.000 1.259 158 P CA -0.400 62.724 63.100 0.040 0.000 0.826 158 P CB 0.712 32.398 31.700 -0.023 0.000 1.064 159 F N -0.060 120.032 119.950 0.236 0.000 2.611 159 F HA 0.721 5.249 4.527 0.002 0.000 0.324 159 F C -1.505 174.226 175.800 -0.116 0.000 1.061 159 F CA -1.744 56.299 58.000 0.072 0.000 0.954 159 F CB 1.095 40.105 39.000 0.017 0.000 1.301 159 F HN 0.128 nan 8.300 nan 0.000 0.482 160 L N 2.886 124.043 121.223 -0.109 0.000 2.446 160 L HA 0.785 5.126 4.340 0.002 0.000 0.268 160 L C -1.764 175.062 176.870 -0.074 0.000 0.975 160 L CA -0.571 54.084 54.840 -0.309 0.000 0.848 160 L CB 1.521 43.017 42.059 -0.938 0.000 1.225 160 L HN 0.635 nan 8.230 nan 0.000 0.410 161 V N 3.944 123.896 119.914 0.063 0.000 2.735 161 V HA 0.552 4.673 4.120 0.002 0.000 0.310 161 V C -0.650 175.393 176.094 -0.084 0.000 1.061 161 V CA -0.765 61.542 62.300 0.012 0.000 0.913 161 V CB 2.214 34.082 31.823 0.075 0.000 1.005 161 V HN 0.768 nan 8.190 nan 0.000 0.428 162 N N 2.676 121.313 118.700 -0.105 0.000 2.444 162 N HA 0.565 5.306 4.740 0.002 0.000 0.262 162 N C -1.172 174.224 175.510 -0.191 0.000 0.974 162 N CA -0.193 52.765 53.050 -0.152 0.000 0.933 162 N CB 1.594 40.012 38.487 -0.115 0.000 1.137 162 N HN 0.425 nan 8.380 nan 0.000 0.498 163 V N 3.460 123.186 119.914 -0.313 0.000 2.417 163 V HA 0.473 4.594 4.120 0.002 0.000 0.291 163 V C -0.439 175.549 176.094 -0.177 0.000 1.024 163 V CA -0.860 61.252 62.300 -0.315 0.000 0.861 163 V CB 1.332 32.796 31.823 -0.598 0.000 0.985 163 V HN 0.675 nan 8.190 nan 0.000 0.436 164 N N 3.839 122.467 118.700 -0.121 0.000 2.354 164 N HA 0.723 5.464 4.740 0.002 0.000 0.287 164 N C -1.374 174.098 175.510 -0.064 0.000 1.016 164 N CA -0.435 52.578 53.050 -0.062 0.000 0.871 164 N CB 1.895 40.342 38.487 -0.066 0.000 1.299 164 N HN 0.512 nan 8.380 nan 0.000 0.482 165 L N 3.799 125.016 121.223 -0.009 0.000 2.313 165 L HA 0.602 4.943 4.340 0.002 0.000 0.283 165 L C -2.014 174.815 176.870 -0.069 0.000 1.013 165 L CA -1.677 53.140 54.840 -0.038 0.000 0.816 165 L CB 1.411 43.505 42.059 0.059 0.000 1.236 165 L HN 0.400 nan 8.230 nan 0.000 0.419 166 P HA 0.130 nan 4.420 nan 0.000 0.274 166 P C 0.894 178.131 177.300 -0.106 0.000 1.260 166 P CA -0.414 62.607 63.100 -0.131 0.000 0.793 166 P CB 1.089 32.677 31.700 -0.186 0.000 1.048 167 L N -0.400 120.766 121.223 -0.096 0.000 2.046 167 L HA -0.101 4.240 4.340 0.002 0.000 0.208 167 L C 1.396 178.229 176.870 -0.063 0.000 1.077 167 L CA 1.728 56.515 54.840 -0.087 0.000 0.747 167 L CB -0.379 41.629 42.059 -0.085 0.000 0.896 167 L HN 0.350 nan 8.230 nan 0.000 0.432 168 R N -0.381 120.079 120.500 -0.067 0.000 2.513 168 R HA 0.294 4.635 4.340 0.002 0.000 0.283 168 R C -2.439 173.819 176.300 -0.070 0.000 1.535 168 R CA -1.649 54.437 56.100 -0.024 0.000 1.315 168 R CB 1.073 31.367 30.300 -0.009 0.000 1.163 168 R HN -0.053 nan 8.270 nan 0.000 0.573 169 P HA 0.010 nan 4.420 nan 0.000 0.271 169 P C -0.218 176.980 177.300 -0.170 0.000 1.218 169 P CA -0.162 62.679 63.100 -0.433 0.000 0.780 169 P CB 0.710 31.704 31.700 -1.176 0.000 0.901 170 K N 0.999 121.343 120.400 -0.095 0.000 2.619 170 K HA 0.564 4.885 4.320 0.002 0.000 0.201 170 K C 0.118 176.856 176.600 0.230 0.000 1.090 170 K CA -0.594 55.804 56.287 0.185 0.000 1.063 170 K CB 0.348 32.944 32.500 0.160 0.000 0.810 170 K HN 0.552 nan 8.250 nan 0.000 0.506 171 G N 0.923 109.687 108.800 -0.060 0.000 2.338 171 G HA2 0.346 4.307 3.960 0.002 0.000 0.295 171 G HA3 0.346 4.307 3.960 0.002 0.000 0.295 171 G C -2.450 172.251 174.900 -0.332 0.000 1.461 171 G CA -0.934 44.108 45.100 -0.097 0.000 0.817 171 G HN 0.118 nan 8.290 nan 0.000 0.556 172 F N 0.274 120.053 119.950 -0.286 0.000 2.556 172 F HA 0.894 5.422 4.527 0.002 0.000 0.314 172 F C -1.161 174.463 175.800 -0.293 0.000 1.106 172 F CA -1.034 56.806 58.000 -0.267 0.000 0.911 172 F CB 1.762 40.714 39.000 -0.080 0.000 1.190 172 F HN 0.482 nan 8.300 nan 0.000 0.448 173 L N 4.579 125.231 121.223 -0.951 0.000 2.466 173 L HA 0.352 4.693 4.340 0.002 0.000 0.258 173 L C -1.466 174.936 176.870 -0.779 0.000 0.973 173 L CA -0.683 53.804 54.840 -0.589 0.000 0.826 173 L CB 2.265 44.201 42.059 -0.206 0.000 1.372 173 L HN 0.684 nan 8.230 nan 0.000 0.409 174 W N 1.341 122.497 121.300 -0.239 0.000 2.261 174 W HA 0.513 5.174 4.660 0.002 0.000 0.323 174 W C 0.531 176.982 176.519 -0.115 0.000 1.243 174 W CA 0.035 57.281 57.345 -0.166 0.000 1.210 174 W CB 1.571 31.014 29.460 -0.028 0.000 1.149 174 W HN 0.444 nan 8.180 nan 0.000 0.562 175 T N -0.251 114.388 114.554 0.142 0.000 2.865 175 T HA 0.721 5.072 4.350 0.002 0.000 0.294 175 T C -0.612 174.129 174.700 0.069 0.000 1.119 175 T CA -1.428 60.725 62.100 0.088 0.000 1.007 175 T CB 1.918 70.821 68.868 0.058 0.000 1.225 175 T HN 0.573 nan 8.240 nan 0.000 0.515 176 R N 0.417 120.945 120.500 0.046 0.000 2.787 176 R HA 0.574 4.915 4.340 0.002 0.000 0.271 176 R C -0.285 176.033 176.300 0.030 0.000 0.993 176 R CA -1.024 55.090 56.100 0.024 0.000 0.993 176 R CB 1.258 31.563 30.300 0.008 0.000 1.155 176 R HN 0.794 nan 8.270 nan 0.000 0.486 177 Q N 1.640 121.453 119.800 0.023 0.000 2.332 177 Q HA 0.048 4.389 4.340 0.002 0.000 0.263 177 Q C -0.639 175.396 176.000 0.058 0.000 0.979 177 Q CA -0.046 55.779 55.803 0.037 0.000 0.885 177 Q CB 1.129 29.886 28.738 0.032 0.000 1.218 177 Q HN 0.657 nan 8.270 nan 0.000 0.405 178 S N 2.771 118.519 115.700 0.079 0.000 2.549 178 S HA 0.260 4.731 4.470 0.002 0.000 0.279 178 S C -0.642 174.030 174.600 0.121 0.000 1.321 178 S CA -0.586 57.671 58.200 0.095 0.000 1.054 178 S CB 0.469 63.739 63.200 0.115 0.000 0.899 178 S HN 0.473 nan 8.310 nan 0.000 0.497 179 V N 7.244 127.220 119.914 0.103 0.000 2.380 179 V HA 0.416 4.537 4.120 0.002 0.000 0.268 179 V C 0.083 176.239 176.094 0.103 0.000 1.008 179 V CA -0.614 61.758 62.300 0.121 0.000 0.823 179 V CB 0.541 32.421 31.823 0.095 0.000 1.053 179 V HN 0.830 nan 8.190 nan 0.000 0.446 180 R N 2.045 122.628 120.500 0.138 0.000 2.668 180 R HA 0.849 5.190 4.340 0.002 0.000 0.279 180 R C 0.151 176.518 176.300 0.111 0.000 0.976 180 R CA -0.491 55.652 56.100 0.071 0.000 0.978 180 R CB 2.092 32.381 30.300 -0.019 0.000 1.133 180 R HN 0.670 nan 8.270 nan 0.000 0.484 181 A N 1.780 124.619 122.820 0.031 0.000 2.322 181 A HA 0.411 4.732 4.320 0.002 0.000 0.269 181 A C -1.129 176.461 177.584 0.010 0.000 1.094 181 A CA -0.003 52.069 52.037 0.058 0.000 0.807 181 A CB 0.301 19.307 19.000 0.010 0.000 1.047 181 A HN 0.590 nan 8.150 nan 0.000 0.487 182 Y N -0.528 119.729 120.300 -0.073 0.000 2.621 182 Y HA 0.529 5.080 4.550 0.002 0.000 0.334 182 Y C 0.424 176.289 175.900 -0.058 0.000 1.074 182 Y CA -0.586 57.468 58.100 -0.077 0.000 1.149 182 Y CB 1.686 40.069 38.460 -0.128 0.000 1.302 182 Y HN 0.722 nan 8.280 nan 0.000 0.501 183 E N -0.054 120.207 120.200 0.101 0.000 2.187 183 E HA 0.417 4.768 4.350 0.002 0.000 0.268 183 E C -0.617 176.031 176.600 0.080 0.000 0.896 183 E CA -0.684 55.749 56.400 0.055 0.000 0.766 183 E CB 1.325 31.037 29.700 0.020 0.000 1.142 183 E HN 0.903 nan 8.360 nan 0.000 0.408 184 G N 3.472 112.296 108.800 0.040 0.000 3.343 184 G HA2 0.219 4.180 3.960 0.002 0.000 0.279 184 G HA3 0.219 4.180 3.960 0.002 0.000 0.279 184 G C 0.095 175.034 174.900 0.065 0.000 0.919 184 G CA -0.343 44.769 45.100 0.021 0.000 1.812 184 G HN 0.318 nan 8.290 nan 0.000 0.584 185 V N 1.455 121.435 119.914 0.111 0.000 2.493 185 V HA 0.073 4.194 4.120 0.002 0.000 0.292 185 V C 0.267 176.513 176.094 0.253 0.000 1.016 185 V CA 0.164 62.554 62.300 0.150 0.000 1.097 185 V CB 0.945 32.850 31.823 0.137 0.000 0.947 185 V HN 0.268 nan 8.190 nan 0.000 0.479 186 V N 7.112 127.187 119.914 0.268 0.000 2.525 186 V HA 0.498 4.619 4.120 0.002 0.000 0.299 186 V C -0.338 175.950 176.094 0.322 0.000 1.034 186 V CA -0.377 62.163 62.300 0.400 0.000 0.863 186 V CB 1.833 33.910 31.823 0.424 0.000 0.999 186 V HN 0.689 nan 8.190 nan 0.000 0.423 187 I N 6.987 127.771 120.570 0.355 0.000 2.382 187 I HA 0.414 4.585 4.170 0.002 0.000 0.285 187 I C -2.470 173.831 176.117 0.308 0.000 1.007 187 I CA -1.975 59.503 61.300 0.297 0.000 1.142 187 I CB 2.303 40.456 38.000 0.256 0.000 1.289 187 I HN 0.410 nan 8.210 nan 0.000 0.453 188 P HA 0.241 nan 4.420 nan 0.000 0.269 188 P C -0.039 177.174 177.300 -0.144 0.000 1.209 188 P CA -0.095 62.964 63.100 -0.069 0.000 0.776 188 P CB 0.852 32.524 31.700 -0.047 0.000 0.876 189 G N 0.669 109.151 108.800 -0.530 0.000 2.687 189 G HA2 0.587 4.548 3.960 0.002 0.000 0.291 189 G HA3 0.587 4.548 3.960 0.002 0.000 0.291 189 G C -1.762 172.326 174.900 -1.353 0.000 1.420 189 G CA -0.507 44.157 45.100 -0.728 0.000 0.796 189 G HN 0.412 nan 8.290 nan 0.000 0.485 190 E N -0.029 119.487 120.200 -1.140 0.000 2.321 190 E HA 0.299 4.650 4.350 0.002 0.000 0.278 190 E C -1.261 175.156 176.600 -0.304 0.000 0.902 190 E CA -0.789 55.142 56.400 -0.782 0.000 0.758 190 E CB 2.397 31.883 29.700 -0.357 0.000 1.213 190 E HN 0.679 nan 8.360 nan 0.000 0.426 191 D N 2.131 122.568 120.400 0.062 0.000 2.398 191 D HA 0.088 4.729 4.640 0.002 0.000 0.247 191 D C -1.411 174.954 176.300 0.108 0.000 1.227 191 D CA -1.399 52.789 54.000 0.312 0.000 0.980 191 D CB 0.209 41.187 40.800 0.297 0.000 1.106 191 D HN 0.127 nan 8.370 nan 0.000 0.493 192 P HA -0.153 nan 4.420 nan 0.000 0.223 192 P C 1.018 178.335 177.300 0.028 0.000 1.144 192 P CA 1.178 64.309 63.100 0.052 0.000 0.783 192 P CB 0.055 31.785 31.700 0.050 0.000 0.771 193 M N -1.557 118.060 119.600 0.029 0.000 2.561 193 M HA 0.204 4.685 4.480 0.002 0.000 0.238 193 M C 1.094 177.392 176.300 -0.004 0.000 1.131 193 M CA 0.769 56.077 55.300 0.012 0.000 1.046 193 M CB -0.326 32.283 32.600 0.015 0.000 1.532 193 M HN 0.036 nan 8.290 nan 0.000 0.497 194 G N 1.772 110.562 108.800 -0.016 0.000 2.143 194 G HA2 -0.252 3.709 3.960 0.002 0.000 0.248 194 G HA3 -0.252 3.709 3.960 0.002 0.000 0.248 194 G C -0.076 174.783 174.900 -0.068 0.000 0.991 194 G CA -0.107 44.965 45.100 -0.046 0.000 0.689 194 G HN 0.461 nan 8.290 nan 0.000 0.522 195 R N 0.793 121.259 120.500 -0.057 0.000 2.457 195 R HA 0.516 4.857 4.340 0.002 0.000 0.284 195 R C -2.428 173.771 176.300 -0.168 0.000 1.024 195 R CA -1.708 54.354 56.100 -0.064 0.000 1.025 195 R CB 1.408 31.707 30.300 -0.001 0.000 1.063 195 R HN 0.175 nan 8.270 nan 0.000 0.493 196 P HA 0.197 nan 4.420 nan 0.000 0.292 196 P C -1.277 175.825 177.300 -0.330 0.000 1.287 196 P CA -0.146 62.734 63.100 -0.367 0.000 0.800 196 P CB 0.740 32.289 31.700 -0.252 0.000 0.945 197 F N 1.144 120.773 119.950 -0.535 0.000 2.789 197 F HA 0.699 5.227 4.527 0.002 0.000 0.319 197 F C -1.939 173.307 175.800 -0.923 0.000 1.168 197 F CA -1.780 55.876 58.000 -0.574 0.000 0.934 197 F CB 0.720 39.462 39.000 -0.430 0.000 1.375 197 F HN 0.119 nan 8.300 nan 0.000 0.480 198 Y N -0.332 119.970 120.300 0.003 0.000 2.442 198 Y HA 0.494 5.045 4.550 0.002 0.000 0.344 198 Y C -1.474 174.169 175.900 -0.428 0.000 0.976 198 Y CA -1.294 56.703 58.100 -0.172 0.000 1.040 198 Y CB 1.741 40.041 38.460 -0.267 0.000 1.228 198 Y HN 0.665 nan 8.280 nan 0.000 0.451 199 W N 3.376 124.686 121.300 0.017 0.000 2.351 199 W HA 0.569 5.230 4.660 0.002 0.000 0.311 199 W C -1.052 175.479 176.519 0.019 0.000 1.168 199 W CA -0.451 56.871 57.345 -0.038 0.000 1.200 199 W CB 0.741 30.247 29.460 0.077 0.000 1.221 199 W HN 0.353 nan 8.180 nan 0.000 0.519 200 F N 2.966 123.129 119.950 0.355 0.000 2.411 200 F HA 0.556 5.084 4.527 0.002 0.000 0.352 200 F C 0.560 176.486 175.800 0.211 0.000 1.123 200 F CA -1.147 56.986 58.000 0.223 0.000 1.044 200 F CB 1.359 40.440 39.000 0.135 0.000 1.135 200 F HN 0.417 nan 8.300 nan 0.000 0.461 201 A N 5.513 128.554 122.820 0.369 0.000 3.216 201 A HA 0.404 4.725 4.320 0.002 0.000 0.321 201 A C -2.759 174.941 177.584 0.194 0.000 1.042 201 A CA -1.443 50.738 52.037 0.241 0.000 0.838 201 A CB -0.225 18.881 19.000 0.176 0.000 1.136 201 A HN 0.349 nan 8.150 nan 0.000 0.483 202 P HA 0.196 nan 4.420 nan 0.000 0.267 202 P C -0.631 176.844 177.300 0.293 0.000 1.205 202 P CA 0.231 63.449 63.100 0.197 0.000 0.765 202 P CB 0.685 32.447 31.700 0.103 0.000 0.828 203 R N 3.903 124.537 120.500 0.223 0.000 2.599 203 R HA 0.600 4.941 4.340 0.002 0.000 0.295 203 R C -2.862 173.250 176.300 -0.313 0.000 0.963 203 R CA -2.571 53.556 56.100 0.046 0.000 0.883 203 R CB 1.653 31.958 30.300 0.007 0.000 1.171 203 R HN 0.233 nan 8.270 nan 0.000 0.450 204 P HA 0.068 nan 4.420 nan 0.000 0.272 204 P C 0.490 177.545 177.300 -0.408 0.000 1.223 204 P CA -0.438 62.064 63.100 -0.997 0.000 0.784 204 P CB 1.178 32.411 31.700 -0.778 0.000 0.923 205 L N -0.310 120.731 121.223 -0.303 0.000 2.095 205 L HA 0.003 4.344 4.340 0.002 0.000 0.204 205 L C 1.136 177.941 176.870 -0.108 0.000 1.080 205 L CA 1.629 56.378 54.840 -0.152 0.000 0.759 205 L CB -0.522 41.476 42.059 -0.102 0.000 0.914 205 L HN 0.382 nan 8.230 nan 0.000 0.439 206 K N -0.927 119.409 120.400 -0.106 0.000 2.316 206 K HA 0.334 4.655 4.320 0.002 0.000 0.234 206 K C -0.296 176.271 176.600 -0.055 0.000 1.054 206 K CA -0.755 55.494 56.287 -0.063 0.000 0.879 206 K CB 0.679 33.153 32.500 -0.044 0.000 1.252 206 K HN -0.247 nan 8.250 nan 0.000 0.471 207 E N 0.564 120.751 120.200 -0.022 0.000 2.374 207 E HA 0.309 4.660 4.350 0.002 0.000 0.260 207 E C -0.516 176.100 176.600 0.025 0.000 1.101 207 E CA -0.391 56.013 56.400 0.007 0.000 0.907 207 E CB 0.900 30.618 29.700 0.030 0.000 1.014 207 E HN 0.620 nan 8.360 nan 0.000 0.427 208 A N 2.434 125.294 122.820 0.067 0.000 2.511 208 A HA 0.032 4.353 4.320 0.002 0.000 0.242 208 A C 0.261 177.895 177.584 0.084 0.000 1.069 208 A CA 0.018 52.112 52.037 0.096 0.000 0.763 208 A CB -0.083 19.013 19.000 0.159 0.000 1.001 208 A HN 0.499 nan 8.150 nan 0.000 0.498 209 E N 1.588 121.794 120.200 0.010 0.000 2.383 209 E HA 0.116 4.467 4.350 0.002 0.000 0.264 209 E C -0.317 176.100 176.600 -0.305 0.000 1.050 209 E CA -0.186 56.150 56.400 -0.106 0.000 0.896 209 E CB 0.608 30.251 29.700 -0.095 0.000 0.982 209 E HN 0.706 nan 8.360 nan 0.000 0.424 210 E N 0.278 120.113 120.200 -0.608 0.000 2.452 210 E HA 0.048 4.399 4.350 0.002 0.000 0.261 210 E C 0.786 176.834 176.600 -0.920 0.000 0.987 210 E CA 0.765 56.347 56.400 -1.363 0.000 0.926 210 E CB 0.417 29.540 29.700 -0.963 0.000 0.934 210 E HN 0.830 nan 8.360 nan 0.000 0.452 211 G N 2.673 110.810 108.800 -1.104 0.000 2.217 211 G HA2 -0.304 3.657 3.960 0.002 0.000 0.246 211 G HA3 -0.304 3.657 3.960 0.002 0.000 0.246 211 G C 0.512 175.408 174.900 -0.006 0.000 0.990 211 G CA 0.355 45.256 45.100 -0.330 0.000 0.627 211 G HN 0.675 nan 8.290 nan 0.000 0.522 212 T N -0.582 114.000 114.554 0.047 0.000 2.874 212 T HA 0.495 4.847 4.350 0.002 0.000 0.281 212 T C 1.464 176.287 174.700 0.205 0.000 0.994 212 T CA 0.626 62.797 62.100 0.118 0.000 1.015 212 T CB 1.457 70.382 68.868 0.095 0.000 1.028 212 T HN 0.283 nan 8.240 nan 0.000 0.523 213 D N 0.838 121.307 120.400 0.114 0.000 2.104 213 D HA -0.210 4.431 4.640 0.002 0.000 0.194 213 D C 1.950 178.295 176.300 0.075 0.000 0.994 213 D CA 1.172 55.215 54.000 0.071 0.000 0.830 213 D CB -0.407 40.405 40.800 0.020 0.000 0.959 213 D HN 0.635 nan 8.370 nan 0.000 0.452 214 R N -0.963 119.595 120.500 0.096 0.000 2.092 214 R HA -0.091 4.250 4.340 0.002 0.000 0.231 214 R C 2.199 178.555 176.300 0.093 0.000 1.119 214 R CA 1.290 57.436 56.100 0.076 0.000 0.970 214 R CB -0.469 29.887 30.300 0.094 0.000 0.864 214 R HN 0.396 nan 8.270 nan 0.000 0.440 215 W N 0.582 121.862 121.300 -0.034 0.000 2.381 215 W HA -0.097 4.564 4.660 0.002 0.000 0.301 215 W C 1.923 178.395 176.519 -0.079 0.000 1.205 215 W CA 1.650 58.967 57.345 -0.047 0.000 1.285 215 W CB -0.333 29.114 29.460 -0.021 0.000 1.133 215 W HN 0.105 nan 8.180 nan 0.000 0.521 216 A N 0.601 123.469 122.820 0.079 0.000 1.877 216 A HA -0.208 4.113 4.320 0.002 0.000 0.216 216 A C 2.121 179.468 177.584 -0.396 0.000 1.186 216 A CA 3.029 54.947 52.037 -0.198 0.000 0.620 216 A CB -1.625 17.457 19.000 0.138 0.000 0.822 216 A HN 0.622 nan 8.150 nan 0.000 0.443 217 V N -2.362 117.406 119.914 -0.243 0.000 2.407 217 V HA -0.055 4.066 4.120 0.002 0.000 0.248 217 V C 2.490 178.374 176.094 -0.349 0.000 1.055 217 V CA 1.832 63.975 62.300 -0.261 0.000 1.049 217 V CB -1.521 30.209 31.823 -0.154 0.000 0.662 217 V HN 0.524 nan 8.190 nan 0.000 0.455 218 A N -0.579 122.026 122.820 -0.358 0.000 2.070 218 A HA -0.165 4.156 4.320 0.002 0.000 0.220 218 A C 2.091 179.356 177.584 -0.531 0.000 1.159 218 A CA 1.847 53.669 52.037 -0.359 0.000 0.656 218 A CB -0.533 18.299 19.000 -0.280 0.000 0.800 218 A HN 0.576 nan 8.150 nan 0.000 0.453 219 Q N -1.755 117.535 119.800 -0.851 0.000 2.424 219 Q HA 0.265 4.606 4.340 0.002 0.000 0.204 219 Q C 1.173 176.473 176.000 -1.167 0.000 0.933 219 Q CA 0.886 55.979 55.803 -1.184 0.000 0.929 219 Q CB 0.187 27.750 28.738 -1.957 0.000 1.037 219 Q HN 0.949 nan 8.270 nan 0.000 0.511 220 G N -0.826 107.488 108.800 -0.810 0.000 2.131 220 G HA2 -0.207 3.754 3.960 0.002 0.000 0.223 220 G HA3 -0.207 3.754 3.960 0.002 0.000 0.223 220 G C -0.423 174.248 174.900 -0.383 0.000 0.990 220 G CA -0.153 44.642 45.100 -0.509 0.000 0.671 220 G HN 0.148 nan 8.290 nan 0.000 0.521 221 F N 0.132 119.872 119.950 -0.350 0.000 2.425 221 F HA 0.682 5.210 4.527 0.002 0.000 0.331 221 F C 0.858 176.411 175.800 -0.412 0.000 1.085 221 F CA -2.052 55.713 58.000 -0.392 0.000 1.028 221 F CB 1.399 40.192 39.000 -0.345 0.000 1.177 221 F HN -0.051 nan 8.300 nan 0.000 0.487 222 V N 1.824 121.558 119.914 -0.301 0.000 2.572 222 V HA 0.212 4.333 4.120 0.002 0.000 0.291 222 V C 0.262 176.118 176.094 -0.396 0.000 1.039 222 V CA -0.112 61.995 62.300 -0.321 0.000 1.055 222 V CB 1.064 32.729 31.823 -0.264 0.000 0.969 222 V HN 0.792 nan 8.190 nan 0.000 0.482 223 S N 4.439 119.951 115.700 -0.313 0.000 2.449 223 S HA 0.772 5.243 4.470 0.002 0.000 0.310 223 S C -0.331 174.067 174.600 -0.338 0.000 1.096 223 S CA -0.201 57.811 58.200 -0.313 0.000 1.095 223 S CB 1.204 64.317 63.200 -0.146 0.000 1.007 223 S HN 1.124 nan 8.310 nan 0.000 0.474 224 A N 4.313 126.882 122.820 -0.419 0.000 2.310 224 A HA 0.652 4.973 4.320 0.002 0.000 0.304 224 A C -0.242 177.376 177.584 0.056 0.000 1.231 224 A CA -0.637 51.266 52.037 -0.224 0.000 0.799 224 A CB 0.909 19.677 19.000 -0.387 0.000 1.162 224 A HN 0.713 nan 8.150 nan 0.000 0.486 225 T N 5.946 120.519 114.554 0.032 0.000 2.772 225 T HA 0.544 4.895 4.350 0.002 0.000 0.288 225 T C -2.736 171.980 174.700 0.028 0.000 0.994 225 T CA -1.120 61.010 62.100 0.049 0.000 0.951 225 T CB 1.306 70.168 68.868 -0.009 0.000 0.933 225 T HN 0.529 nan 8.240 nan 0.000 0.447 226 P HA 0.307 nan 4.420 nan 0.000 0.276 226 P C -0.785 176.462 177.300 -0.089 0.000 1.230 226 P CA -0.409 62.660 63.100 -0.052 0.000 0.776 226 P CB 0.943 32.575 31.700 -0.112 0.000 0.888 227 L N 3.635 124.775 121.223 -0.139 0.000 2.334 227 L HA 0.580 4.922 4.340 0.002 0.000 0.272 227 L C 1.147 177.905 176.870 -0.187 0.000 1.020 227 L CA -1.085 53.656 54.840 -0.166 0.000 0.812 227 L CB 1.582 43.523 42.059 -0.196 0.000 1.264 227 L HN 0.408 nan 8.230 nan 0.000 0.439 228 R N 1.516 121.925 120.500 -0.151 0.000 2.720 228 R HA 0.569 4.910 4.340 0.002 0.000 0.272 228 R C -0.059 176.169 176.300 -0.119 0.000 0.991 228 R CA -0.866 55.168 56.100 -0.109 0.000 1.010 228 R CB 1.279 31.534 30.300 -0.075 0.000 1.141 228 R HN 0.551 nan 8.270 nan 0.000 0.494 229 L N -0.488 120.706 121.223 -0.049 0.000 2.513 229 L HA 0.162 4.503 4.340 0.002 0.000 0.222 229 L C 0.229 177.057 176.870 -0.070 0.000 1.096 229 L CA 0.154 54.964 54.840 -0.051 0.000 0.857 229 L CB 0.088 42.172 42.059 0.041 0.000 1.026 229 L HN 0.735 nan 8.230 nan 0.000 0.469 230 D N 0.919 121.290 120.400 -0.048 0.000 2.365 230 D HA 0.139 4.780 4.640 0.002 0.000 0.237 230 D C 0.783 177.056 176.300 -0.044 0.000 1.190 230 D CA 0.070 54.048 54.000 -0.036 0.000 0.867 230 D CB 1.197 41.988 40.800 -0.015 0.000 1.050 230 D HN 0.065 nan 8.370 nan 0.000 0.491 231 L N 2.576 123.777 121.223 -0.038 0.000 2.591 231 L HA 0.072 4.413 4.340 0.002 0.000 0.228 231 L C 0.895 177.792 176.870 0.045 0.000 1.133 231 L CA 0.166 55.006 54.840 -0.001 0.000 0.880 231 L CB -0.285 41.794 42.059 0.033 0.000 1.033 231 L HN 0.227 nan 8.230 nan 0.000 0.450 232 T N 0.080 114.649 114.554 0.025 0.000 2.916 232 T HA -0.013 4.338 4.350 0.002 0.000 0.303 232 T C 0.146 174.864 174.700 0.029 0.000 1.025 232 T CA -0.120 61.997 62.100 0.029 0.000 1.142 232 T CB 1.048 69.927 68.868 0.017 0.000 0.947 232 T HN 0.005 nan 8.240 nan 0.000 0.544 233 D N 2.398 122.818 120.400 0.034 0.000 2.479 233 D HA 0.095 4.736 4.640 0.002 0.000 0.218 233 D C 1.077 177.388 176.300 0.019 0.000 1.131 233 D CA -0.494 53.524 54.000 0.029 0.000 0.916 233 D CB 0.508 41.328 40.800 0.034 0.000 1.022 233 D HN 0.356 nan 8.370 nan 0.000 0.515 234 E N 1.304 121.512 120.200 0.013 0.000 2.265 234 E HA -0.131 4.220 4.350 0.002 0.000 0.196 234 E C 1.689 178.293 176.600 0.007 0.000 0.996 234 E CA 0.985 57.390 56.400 0.008 0.000 0.832 234 E CB -0.114 29.589 29.700 0.005 0.000 0.756 234 E HN 0.662 nan 8.360 nan 0.000 0.491 235 T N -1.394 113.165 114.554 0.008 0.000 3.051 235 T HA -0.023 4.328 4.350 0.002 0.000 0.269 235 T C 1.554 176.257 174.700 0.006 0.000 1.127 235 T CA 0.469 62.572 62.100 0.006 0.000 1.107 235 T CB 0.082 68.953 68.868 0.006 0.000 0.898 235 T HN -0.049 nan 8.240 nan 0.000 0.517 236 R N -0.146 120.359 120.500 0.009 0.000 2.432 236 R HA 0.375 4.716 4.340 0.002 0.000 0.260 236 R C -0.708 175.596 176.300 0.007 0.000 0.935 236 R CA -0.308 55.797 56.100 0.008 0.000 1.080 236 R CB 0.187 30.494 30.300 0.011 0.000 1.155 236 R HN 0.313 nan 8.270 nan 0.000 0.531 237 L N 1.834 123.061 121.223 0.007 0.000 2.296 237 L HA 0.292 4.633 4.340 0.002 0.000 0.286 237 L C 0.064 176.936 176.870 0.004 0.000 1.023 237 L CA -0.605 54.239 54.840 0.006 0.000 0.812 237 L CB 1.638 43.701 42.059 0.006 0.000 1.223 237 L HN -0.061 nan 8.230 nan 0.000 0.421 238 Q N 0.000 119.802 119.800 0.003 0.000 2.315 238 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 238 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 238 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481