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 2e2g_1_D DATA FIRST_RESID 4 DATA SEQUENCE SIPLIGERFP EMEVTTDHGV IKLPDHYVSQ GKWFVLFSHP ADFTPVCTTE DATA SEQUENCE FVSFARRYED FQRLGVDLIG LSVDSVFSHI KWKEWIERHI GVRIPFPIIA DATA SEQUENCE DPQGTVARRL GLLXXXXATH TVRGVFIVDA RGVIRTMLYY PMELGRLVDE DATA SEQUENCE ILRIVKALKL GDSLKRAVPA DWPNNEIIGE GLIVPPPTTE DQARARMESG DATA SEQUENCE QYRSLDWWFC WDTPASRDDV EEARRYLRRA AEKPAKLLYE EA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.604 174.600 0.007 0.000 1.055 4 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 4 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 5 I N 0.853 121.436 120.570 0.021 0.000 2.779 5 I HA 0.528 4.697 4.170 -0.001 0.000 0.285 5 I C -2.613 173.552 176.117 0.081 0.000 1.134 5 I CA -1.793 59.556 61.300 0.081 0.000 1.398 5 I CB -0.307 37.754 38.000 0.101 0.000 1.404 5 I HN -0.177 nan 8.210 nan 0.000 0.587 6 P HA 0.281 nan 4.420 nan 0.000 0.271 6 P C -0.962 176.403 177.300 0.108 0.000 1.218 6 P CA -0.199 62.955 63.100 0.089 0.000 0.780 6 P CB 0.499 32.254 31.700 0.092 0.000 0.901 7 L N 2.498 123.759 121.223 0.064 0.000 2.350 7 L HA 0.345 4.685 4.340 -0.001 0.000 0.275 7 L C 0.851 177.758 176.870 0.063 0.000 1.099 7 L CA -0.836 54.039 54.840 0.058 0.000 0.808 7 L CB 0.093 42.171 42.059 0.031 0.000 1.149 7 L HN 0.302 nan 8.230 nan 0.000 0.442 8 I N 2.969 123.574 120.570 0.059 0.000 3.163 8 I HA -0.243 3.927 4.170 -0.001 0.000 0.332 8 I C 1.380 177.512 176.117 0.026 0.000 1.205 8 I CA 1.758 63.083 61.300 0.041 0.000 1.473 8 I CB -0.028 37.989 38.000 0.029 0.000 1.300 8 I HN 1.052 nan 8.210 nan 0.000 0.532 9 G N 4.270 113.080 108.800 0.016 0.000 2.213 9 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.226 9 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.226 9 G C 0.052 174.956 174.900 0.006 0.000 0.992 9 G CA -0.168 44.935 45.100 0.005 0.000 0.632 9 G HN 0.635 nan 8.290 nan 0.000 0.511 10 E N 0.249 120.460 120.200 0.018 0.000 2.250 10 E HA 0.611 4.961 4.350 -0.001 0.000 0.265 10 E C 0.531 177.145 176.600 0.025 0.000 1.033 10 E CA -0.994 55.416 56.400 0.016 0.000 0.888 10 E CB 1.137 30.846 29.700 0.015 0.000 1.151 10 E HN 0.195 nan 8.360 nan 0.000 0.412 11 R N 0.912 121.426 120.500 0.023 0.000 2.643 11 R HA 0.066 4.406 4.340 -0.001 0.000 0.270 11 R C -0.474 175.873 176.300 0.078 0.000 1.061 11 R CA -0.090 56.040 56.100 0.050 0.000 1.107 11 R CB 0.307 30.633 30.300 0.042 0.000 0.999 11 R HN 0.433 nan 8.270 nan 0.000 0.460 12 F N 5.219 125.173 119.950 0.007 0.000 2.495 12 F HA 0.192 4.718 4.527 -0.001 0.000 0.365 12 F C -1.715 174.097 175.800 0.019 0.000 1.090 12 F CA -1.881 56.131 58.000 0.019 0.000 1.235 12 F CB 0.609 39.655 39.000 0.078 0.000 1.119 12 F HN 0.393 nan 8.300 nan 0.000 0.562 13 P HA -0.082 nan 4.420 nan 0.000 0.261 13 P C -0.960 176.315 177.300 -0.041 0.000 1.183 13 P CA 0.255 63.184 63.100 -0.286 0.000 0.761 13 P CB 0.407 31.843 31.700 -0.440 0.000 0.785 14 E N 4.410 124.628 120.200 0.030 0.000 2.417 14 E HA 0.224 4.574 4.350 -0.001 0.000 0.261 14 E C -0.104 176.526 176.600 0.050 0.000 1.000 14 E CA 0.625 57.069 56.400 0.073 0.000 0.919 14 E CB -0.280 29.444 29.700 0.040 0.000 0.955 14 E HN 0.379 nan 8.360 nan 0.000 0.455 15 M N 1.444 121.093 119.600 0.081 0.000 2.569 15 M HA 0.405 4.885 4.480 -0.001 0.000 0.287 15 M C -1.192 175.133 176.300 0.042 0.000 1.130 15 M CA -0.762 54.569 55.300 0.051 0.000 0.885 15 M CB 1.556 34.187 32.600 0.052 0.000 1.759 15 M HN 0.232 nan 8.290 nan 0.000 0.515 16 E N 1.866 122.073 120.200 0.013 0.000 2.204 16 E HA 0.771 5.120 4.350 -0.001 0.000 0.276 16 E C -1.351 175.238 176.600 -0.017 0.000 0.974 16 E CA -0.878 55.517 56.400 -0.009 0.000 0.815 16 E CB 2.395 32.088 29.700 -0.012 0.000 1.119 16 E HN 0.664 nan 8.360 nan 0.000 0.393 17 V N 0.128 120.017 119.914 -0.041 0.000 3.012 17 V HA 0.558 4.677 4.120 -0.001 0.000 0.307 17 V C -0.634 175.419 176.094 -0.068 0.000 1.166 17 V CA -0.814 61.458 62.300 -0.046 0.000 0.974 17 V CB 1.894 33.689 31.823 -0.046 0.000 1.040 17 V HN 0.572 nan 8.190 nan 0.000 0.428 18 T N 3.420 117.938 114.554 -0.060 0.000 2.767 18 T HA 0.730 5.080 4.350 -0.001 0.000 0.284 18 T C 0.199 174.858 174.700 -0.068 0.000 0.973 18 T CA 0.195 62.254 62.100 -0.070 0.000 0.996 18 T CB 1.133 69.957 68.868 -0.073 0.000 0.927 18 T HN 1.331 nan 8.240 nan 0.000 0.456 19 T N -1.280 113.229 114.554 -0.076 0.000 2.916 19 T HA 0.397 4.747 4.350 -0.001 0.000 0.292 19 T C 0.522 175.202 174.700 -0.032 0.000 1.064 19 T CA -0.942 61.119 62.100 -0.065 0.000 1.011 19 T CB 1.443 70.224 68.868 -0.145 0.000 1.152 19 T HN 0.427 nan 8.240 nan 0.000 0.510 20 D N -0.916 119.489 120.400 0.007 0.000 2.403 20 D HA -0.074 4.566 4.640 -0.001 0.000 0.227 20 D C 0.940 177.373 176.300 0.222 0.000 0.995 20 D CA 0.811 54.852 54.000 0.068 0.000 0.928 20 D CB -0.668 40.189 40.800 0.096 0.000 0.887 20 D HN 0.856 nan 8.370 nan 0.000 0.529 21 H N -1.125 117.904 119.070 -0.069 0.000 2.652 21 H HA 0.443 4.999 4.556 -0.001 0.000 0.274 21 H C 0.930 176.213 175.328 -0.074 0.000 1.021 21 H CA -0.299 55.709 56.048 -0.068 0.000 1.187 21 H CB 0.964 30.683 29.762 -0.072 0.000 1.505 21 H HN 0.279 nan 8.280 nan 0.000 0.530 22 G N 0.665 109.486 108.800 0.035 0.000 2.371 22 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.663 22 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.663 22 G C -1.069 173.796 174.900 -0.059 0.000 1.311 22 G CA -0.790 44.300 45.100 -0.017 0.000 0.985 22 G HN 0.046 nan 8.290 nan 0.000 0.566 23 V N 0.902 120.782 119.914 -0.058 0.000 2.572 23 V HA 0.530 4.649 4.120 -0.001 0.000 0.291 23 V C 1.056 177.087 176.094 -0.105 0.000 1.039 23 V CA 0.999 63.256 62.300 -0.072 0.000 1.055 23 V CB 0.411 32.207 31.823 -0.046 0.000 0.969 23 V HN 1.170 nan 8.190 nan 0.000 0.482 24 I N 1.343 121.826 120.570 -0.146 0.000 2.994 24 I HA 0.647 4.816 4.170 -0.001 0.000 0.306 24 I C -0.766 175.271 176.117 -0.134 0.000 1.195 24 I CA -1.187 59.997 61.300 -0.193 0.000 1.001 24 I CB 2.246 39.950 38.000 -0.493 0.000 1.244 24 I HN 0.413 nan 8.210 nan 0.000 0.437 25 K N 4.136 124.485 120.400 -0.086 0.000 2.211 25 K HA 0.647 4.967 4.320 -0.001 0.000 0.275 25 K C -1.464 175.106 176.600 -0.051 0.000 1.024 25 K CA -0.564 55.699 56.287 -0.040 0.000 0.887 25 K CB 1.106 33.603 32.500 -0.006 0.000 1.084 25 K HN 0.643 nan 8.250 nan 0.000 0.463 26 L N 6.309 127.523 121.223 -0.015 0.000 2.334 26 L HA 0.424 4.764 4.340 -0.001 0.000 0.273 26 L C -1.520 175.453 176.870 0.171 0.000 1.013 26 L CA -2.121 52.712 54.840 -0.013 0.000 0.816 26 L CB 1.991 43.992 42.059 -0.097 0.000 1.278 26 L HN 0.612 nan 8.230 nan 0.000 0.431 27 P HA -0.032 nan 4.420 nan 0.000 0.241 27 P C 0.307 177.685 177.300 0.130 0.000 1.191 27 P CA 0.387 63.589 63.100 0.169 0.000 0.771 27 P CB 0.320 32.224 31.700 0.339 0.000 0.929 28 D N 0.245 120.695 120.400 0.084 0.000 2.200 28 D HA -0.249 4.391 4.640 -0.001 0.000 0.192 28 D C 1.848 178.144 176.300 -0.007 0.000 1.008 28 D CA 1.640 55.665 54.000 0.042 0.000 0.872 28 D CB -1.471 39.343 40.800 0.022 0.000 0.923 28 D HN 0.423 nan 8.370 nan 0.000 0.447 29 H N -1.317 117.641 119.070 -0.187 0.000 2.421 29 H HA -0.117 4.439 4.556 -0.001 0.000 0.298 29 H C 1.521 176.598 175.328 -0.419 0.000 1.087 29 H CA 1.476 57.313 56.048 -0.352 0.000 1.330 29 H CB -0.095 29.340 29.762 -0.545 0.000 1.388 29 H HN 0.257 nan 8.280 nan 0.000 0.526 30 Y N -1.722 118.571 120.300 -0.013 0.000 2.436 30 Y HA 0.036 4.586 4.550 -0.001 0.000 0.288 30 Y C 2.507 178.429 175.900 0.037 0.000 1.112 30 Y CA 0.506 58.616 58.100 0.018 0.000 1.220 30 Y CB 0.229 38.732 38.460 0.071 0.000 1.073 30 Y HN 0.058 nan 8.280 nan 0.000 0.552 31 V N -0.069 119.941 119.914 0.160 0.000 2.427 31 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 31 V C 1.997 178.120 176.094 0.048 0.000 1.051 31 V CA 2.163 64.528 62.300 0.109 0.000 1.048 31 V CB -0.768 31.108 31.823 0.087 0.000 0.666 31 V HN 0.513 nan 8.190 nan 0.000 0.456 32 S N -0.915 114.783 115.700 -0.003 0.000 2.786 32 S HA 0.006 4.475 4.470 -0.001 0.000 0.223 32 S C 1.241 175.815 174.600 -0.043 0.000 0.956 32 S CA 0.418 58.599 58.200 -0.031 0.000 0.961 32 S CB -0.143 63.019 63.200 -0.063 0.000 0.784 32 S HN 0.733 nan 8.310 nan 0.000 0.519 33 Q N -0.119 119.674 119.800 -0.012 0.000 2.185 33 Q HA 0.294 4.634 4.340 -0.001 0.000 0.234 33 Q C 0.997 177.034 176.000 0.062 0.000 0.819 33 Q CA 0.159 55.963 55.803 0.000 0.000 0.961 33 Q CB 0.827 29.555 28.738 -0.017 0.000 1.140 33 Q HN 0.693 nan 8.270 nan 0.000 0.492 34 G N 2.386 111.236 108.800 0.083 0.000 2.198 34 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.260 34 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.260 34 G C -0.192 174.822 174.900 0.189 0.000 1.025 34 G CA 0.315 45.486 45.100 0.119 0.000 0.769 34 G HN -0.050 nan 8.290 nan 0.000 0.507 35 K N -0.566 119.969 120.400 0.226 0.000 2.185 35 K HA 0.406 4.725 4.320 -0.001 0.000 0.269 35 K C 0.202 177.012 176.600 0.350 0.000 0.987 35 K CA -1.104 55.372 56.287 0.314 0.000 0.865 35 K CB 0.850 33.548 32.500 0.331 0.000 1.090 35 K HN 0.208 nan 8.250 nan 0.000 0.450 36 W N 3.482 124.835 121.300 0.088 0.000 2.148 36 W HA 0.123 4.782 4.660 -0.001 0.000 0.347 36 W C 0.611 177.136 176.519 0.009 0.000 1.288 36 W CA 0.210 57.561 57.345 0.009 0.000 1.252 36 W CB 0.037 29.492 29.460 -0.008 0.000 1.156 36 W HN 0.476 nan 8.180 nan 0.000 0.580 37 F N -0.082 119.826 119.950 -0.069 0.000 2.613 37 F HA 0.774 5.301 4.527 -0.000 0.000 0.310 37 F C -1.463 174.210 175.800 -0.212 0.000 1.085 37 F CA -1.825 55.979 58.000 -0.326 0.000 0.945 37 F CB 0.673 39.096 39.000 -0.962 0.000 1.298 37 F HN -0.065 nan 8.300 nan 0.000 0.455 38 V N 4.046 123.903 119.914 -0.094 0.000 2.357 38 V HA 0.416 4.535 4.120 -0.001 0.000 0.284 38 V C -0.542 175.574 176.094 0.036 0.000 1.018 38 V CA -0.664 61.604 62.300 -0.054 0.000 0.841 38 V CB 1.400 33.182 31.823 -0.067 0.000 0.991 38 V HN 0.891 nan 8.190 nan 0.000 0.437 39 L N 7.131 128.419 121.223 0.108 0.000 2.296 39 L HA 0.740 5.079 4.340 -0.001 0.000 0.286 39 L C -1.050 175.894 176.870 0.125 0.000 1.023 39 L CA -0.394 54.450 54.840 0.007 0.000 0.812 39 L CB 0.910 43.035 42.059 0.109 0.000 1.223 39 L HN 0.689 nan 8.230 nan 0.000 0.421 40 F N 1.623 121.520 119.950 -0.087 0.000 2.551 40 F HA 0.741 5.267 4.527 -0.000 0.000 0.316 40 F C -0.383 175.387 175.800 -0.051 0.000 1.089 40 F CA -0.785 57.176 58.000 -0.065 0.000 0.915 40 F CB 1.521 40.437 39.000 -0.141 0.000 1.186 40 F HN 0.212 nan 8.300 nan 0.000 0.456 41 S N 1.320 117.003 115.700 -0.029 0.000 2.578 41 S HA 0.600 5.069 4.470 -0.001 0.000 0.301 41 S C -1.277 173.100 174.600 -0.373 0.000 1.091 41 S CA -0.710 57.448 58.200 -0.069 0.000 1.032 41 S CB 1.112 64.379 63.200 0.112 0.000 1.064 41 S HN 0.663 nan 8.310 nan 0.000 0.508 42 H N 0.331 119.542 119.070 0.235 0.000 2.974 42 H HA 0.244 4.800 4.556 -0.001 0.000 0.366 42 H C -2.383 173.048 175.328 0.171 0.000 1.155 42 H CA -1.579 54.600 56.048 0.219 0.000 1.186 42 H CB 1.775 31.694 29.762 0.262 0.000 1.799 42 H HN 0.248 nan 8.280 nan 0.000 0.541 43 P HA -0.068 nan 4.420 nan 0.000 0.216 43 P C -0.195 177.184 177.300 0.132 0.000 1.150 43 P CA 1.566 64.774 63.100 0.180 0.000 0.837 43 P CB 0.633 32.450 31.700 0.196 0.000 0.786 44 A N -2.138 120.732 122.820 0.083 0.000 2.583 44 A HA 0.398 4.717 4.320 -0.001 0.000 0.292 44 A C -1.525 175.882 177.584 -0.294 0.000 1.045 44 A CA -0.727 51.293 52.037 -0.027 0.000 0.672 44 A CB 0.245 19.225 19.000 -0.033 0.000 1.283 44 A HN -0.223 nan 8.150 nan 0.000 0.419 45 D N -0.229 119.918 120.400 -0.421 0.000 2.360 45 D HA 0.548 5.187 4.640 -0.001 0.000 0.242 45 D C 0.274 175.837 176.300 -1.229 0.000 1.184 45 D CA 0.381 53.617 54.000 -1.272 0.000 0.930 45 D CB -0.141 40.313 40.800 -0.576 0.000 1.161 45 D HN 0.575 nan 8.370 nan 0.000 0.447 46 F N -1.443 117.191 119.950 -2.193 0.000 3.027 46 F HA -0.239 4.287 4.527 -0.001 0.000 0.276 46 F C 0.451 175.811 175.800 -0.733 0.000 0.967 46 F CA 0.441 57.709 58.000 -1.220 0.000 0.929 46 F CB -2.009 36.536 39.000 -0.758 0.000 0.873 46 F HN 0.166 nan 8.300 nan 0.000 0.787 47 T N -2.566 111.654 114.554 -0.556 0.000 2.863 47 T HA 0.558 4.908 4.350 -0.001 0.000 0.285 47 T C -1.437 173.194 174.700 -0.115 0.000 1.009 47 T CA -1.784 60.166 62.100 -0.251 0.000 0.989 47 T CB 2.862 71.615 68.868 -0.190 0.000 1.004 47 T HN -0.164 nan 8.240 nan 0.000 0.455 48 P HA 0.007 nan 4.420 nan 0.000 0.217 48 P C 1.700 179.023 177.300 0.039 0.000 1.154 48 P CA 0.364 63.462 63.100 -0.004 0.000 0.841 48 P CB -0.076 31.619 31.700 -0.008 0.000 0.788 49 V N 0.663 120.601 119.914 0.040 0.000 2.261 49 V HA -0.264 3.856 4.120 -0.001 0.000 0.246 49 V C 2.887 179.039 176.094 0.097 0.000 1.047 49 V CA 2.199 64.541 62.300 0.071 0.000 1.015 49 V CB -1.600 30.270 31.823 0.079 0.000 0.642 49 V HN 0.156 nan 8.190 nan 0.000 0.446 50 C N -0.253 119.108 119.300 0.101 0.000 2.413 50 C HA -0.195 4.264 4.460 -0.001 0.000 0.276 50 C C 2.968 177.847 174.990 -0.185 0.000 1.248 50 C CA 1.701 60.730 59.018 0.018 0.000 1.742 50 C CB -1.467 26.263 27.740 -0.018 0.000 2.017 50 C HN 0.648 nan 8.230 nan 0.000 0.481 51 T N 1.165 115.714 114.554 -0.007 0.000 2.684 51 T HA -0.221 4.129 4.350 -0.001 0.000 0.267 51 T C 1.934 176.686 174.700 0.087 0.000 1.036 51 T CA 2.511 64.619 62.100 0.013 0.000 1.148 51 T CB -0.740 68.245 68.868 0.195 0.000 0.863 51 T HN 0.852 nan 8.240 nan 0.000 0.436 52 T N 0.942 115.561 114.554 0.107 0.000 2.788 52 T HA -0.122 4.228 4.350 -0.001 0.000 0.268 52 T C 1.743 176.525 174.700 0.138 0.000 1.044 52 T CA 1.424 63.595 62.100 0.118 0.000 1.139 52 T CB -0.431 68.490 68.868 0.088 0.000 0.867 52 T HN 0.497 nan 8.240 nan 0.000 0.454 53 E N 0.266 120.568 120.200 0.169 0.000 2.077 53 E HA -0.025 4.324 4.350 -0.001 0.000 0.193 53 E C 1.946 178.867 176.600 0.536 0.000 0.989 53 E CA 1.038 57.606 56.400 0.280 0.000 0.800 53 E CB -0.272 29.669 29.700 0.403 0.000 0.746 53 E HN 0.415 nan 8.360 nan 0.000 0.452 54 F N 0.719 120.822 119.950 0.256 0.000 2.095 54 F HA -0.200 4.326 4.527 -0.001 0.000 0.298 54 F C 2.372 178.342 175.800 0.283 0.000 1.104 54 F CA 0.655 58.844 58.000 0.316 0.000 1.232 54 F CB -1.101 37.866 39.000 -0.055 0.000 0.987 54 F HN -0.111 nan 8.300 nan 0.000 0.475 55 V N -1.081 119.044 119.914 0.352 0.000 2.392 55 V HA -0.296 3.824 4.120 -0.001 0.000 0.249 55 V C 2.582 178.797 176.094 0.200 0.000 1.059 55 V CA 2.083 64.518 62.300 0.224 0.000 1.051 55 V CB -0.945 30.977 31.823 0.166 0.000 0.658 55 V HN 0.393 nan 8.190 nan 0.000 0.455 56 S N -1.223 114.572 115.700 0.159 0.000 2.406 56 S HA -0.067 4.403 4.470 -0.001 0.000 0.228 56 S C 1.830 176.447 174.600 0.028 0.000 1.020 56 S CA 1.064 59.282 58.200 0.031 0.000 0.965 56 S CB -0.346 62.797 63.200 -0.096 0.000 0.798 56 S HN 0.535 nan 8.310 nan 0.000 0.488 57 F N 1.665 121.683 119.950 0.113 0.000 2.146 57 F HA 0.054 4.581 4.527 -0.000 0.000 0.298 57 F C 2.568 178.553 175.800 0.308 0.000 1.096 57 F CA 0.954 59.021 58.000 0.111 0.000 1.275 57 F CB -0.368 38.559 39.000 -0.121 0.000 1.008 57 F HN 0.288 nan 8.300 nan 0.000 0.480 58 A N 0.125 123.264 122.820 0.532 0.000 1.898 58 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 58 A C 2.175 179.931 177.584 0.286 0.000 1.181 58 A CA 1.199 53.465 52.037 0.381 0.000 0.620 58 A CB -0.561 18.544 19.000 0.175 0.000 0.819 58 A HN 0.272 nan 8.150 nan 0.000 0.442 59 R N -0.755 119.876 120.500 0.218 0.000 2.189 59 R HA -0.023 4.316 4.340 -0.001 0.000 0.223 59 R C 1.275 177.679 176.300 0.174 0.000 1.092 59 R CA 1.146 57.342 56.100 0.160 0.000 0.989 59 R CB -0.146 30.215 30.300 0.101 0.000 0.876 59 R HN 0.391 nan 8.270 nan 0.000 0.457 60 R N -0.531 120.101 120.500 0.220 0.000 2.426 60 R HA 0.025 4.365 4.340 -0.001 0.000 0.263 60 R C 0.871 177.365 176.300 0.322 0.000 0.961 60 R CA -0.165 56.041 56.100 0.177 0.000 1.086 60 R CB 0.034 30.364 30.300 0.050 0.000 1.186 60 R HN 0.188 nan 8.270 nan 0.000 0.537 61 Y N 1.570 122.028 120.300 0.263 0.000 2.097 61 Y HA -0.269 4.280 4.550 -0.001 0.000 0.282 61 Y C 1.956 178.005 175.900 0.248 0.000 1.152 61 Y CA 1.859 60.146 58.100 0.311 0.000 1.136 61 Y CB 0.178 38.782 38.460 0.241 0.000 0.975 61 Y HN -0.020 nan 8.280 nan 0.000 0.498 62 E N 0.420 120.727 120.200 0.179 0.000 2.118 62 E HA -0.186 4.164 4.350 -0.001 0.000 0.195 62 E C 1.841 178.439 176.600 -0.004 0.000 0.992 62 E CA 1.552 57.990 56.400 0.064 0.000 0.804 62 E CB -0.459 29.313 29.700 0.119 0.000 0.741 62 E HN 0.490 nan 8.360 nan 0.000 0.458 63 D N -0.757 119.634 120.400 -0.015 0.000 2.133 63 D HA -0.179 4.461 4.640 -0.001 0.000 0.195 63 D C 1.742 177.917 176.300 -0.208 0.000 0.997 63 D CA 0.969 54.898 54.000 -0.118 0.000 0.840 63 D CB -0.344 40.328 40.800 -0.214 0.000 0.947 63 D HN 0.240 nan 8.370 nan 0.000 0.452 64 F N 0.695 120.576 119.950 -0.115 0.000 2.146 64 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 64 F C 2.642 178.352 175.800 -0.151 0.000 1.096 64 F CA 0.550 58.467 58.000 -0.138 0.000 1.275 64 F CB -0.071 38.850 39.000 -0.132 0.000 1.008 64 F HN -0.152 nan 8.300 nan 0.000 0.480 65 Q N 0.443 120.214 119.800 -0.049 0.000 2.061 65 Q HA -0.206 4.133 4.340 -0.001 0.000 0.204 65 Q C 2.309 178.301 176.000 -0.013 0.000 0.984 65 Q CA 1.445 57.202 55.803 -0.077 0.000 0.846 65 Q CB -0.632 28.016 28.738 -0.150 0.000 0.902 65 Q HN 0.378 nan 8.270 nan 0.000 0.421 66 R N 0.016 120.507 120.500 -0.015 0.000 2.127 66 R HA -0.051 4.288 4.340 -0.001 0.000 0.238 66 R C 1.996 178.288 176.300 -0.012 0.000 1.134 66 R CA 0.732 56.829 56.100 -0.005 0.000 0.975 66 R CB -0.169 30.130 30.300 -0.001 0.000 0.865 66 R HN 0.228 nan 8.270 nan 0.000 0.447 67 L N -0.056 121.150 121.223 -0.029 0.000 2.612 67 L HA 0.128 4.468 4.340 -0.001 0.000 0.230 67 L C 0.686 177.520 176.870 -0.060 0.000 1.140 67 L CA 0.191 54.991 54.840 -0.067 0.000 0.896 67 L CB 0.237 42.225 42.059 -0.117 0.000 1.065 67 L HN 0.398 nan 8.230 nan 0.000 0.447 68 G N 0.823 109.628 108.800 0.008 0.000 2.295 68 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.287 68 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.287 68 G C -0.224 174.749 174.900 0.123 0.000 1.055 68 G CA 0.174 45.313 45.100 0.065 0.000 0.922 68 G HN 0.151 nan 8.290 nan 0.000 0.503 69 V N 0.284 120.273 119.914 0.125 0.000 2.487 69 V HA 0.502 4.622 4.120 -0.001 0.000 0.298 69 V C -0.401 175.745 176.094 0.087 0.000 1.028 69 V CA -1.069 61.337 62.300 0.177 0.000 0.860 69 V CB 1.988 33.968 31.823 0.263 0.000 0.991 69 V HN 0.270 nan 8.190 nan 0.000 0.427 70 D N 3.713 124.150 120.400 0.061 0.000 2.193 70 D HA 0.658 5.297 4.640 -0.001 0.000 0.249 70 D C -0.484 175.703 176.300 -0.189 0.000 1.034 70 D CA -0.101 53.894 54.000 -0.009 0.000 0.902 70 D CB 1.907 42.784 40.800 0.128 0.000 1.182 70 D HN 0.314 nan 8.370 nan 0.000 0.436 71 L N 1.846 122.943 121.223 -0.209 0.000 2.341 71 L HA 0.596 4.936 4.340 -0.001 0.000 0.278 71 L C -0.407 176.208 176.870 -0.426 0.000 1.005 71 L CA -0.835 53.770 54.840 -0.391 0.000 0.818 71 L CB 1.852 43.542 42.059 -0.615 0.000 1.259 71 L HN 0.226 nan 8.230 nan 0.000 0.418 72 I N 1.501 121.713 120.570 -0.597 0.000 2.534 72 I HA 0.705 4.874 4.170 -0.001 0.000 0.288 72 I C 0.006 175.460 176.117 -1.105 0.000 1.077 72 I CA -0.133 60.795 61.300 -0.619 0.000 1.051 72 I CB 1.810 39.559 38.000 -0.419 0.000 1.234 72 I HN 0.605 nan 8.210 nan 0.000 0.425 73 G N 7.017 115.203 108.800 -1.023 0.000 2.511 73 G HA2 0.615 4.575 3.960 -0.001 0.000 0.316 73 G HA3 0.615 4.575 3.960 -0.001 0.000 0.316 73 G C -1.554 173.124 174.900 -0.371 0.000 1.210 73 G CA -0.553 43.928 45.100 -1.031 0.000 0.969 73 G HN 0.510 nan 8.290 nan 0.000 0.492 74 L N 0.410 121.592 121.223 -0.068 0.000 2.505 74 L HA 0.729 5.069 4.340 -0.001 0.000 0.266 74 L C -1.021 176.001 176.870 0.254 0.000 0.954 74 L CA -0.529 54.352 54.840 0.068 0.000 0.852 74 L CB 1.334 43.415 42.059 0.037 0.000 1.282 74 L HN 0.674 nan 8.230 nan 0.000 0.403 75 S N 3.649 119.520 115.700 0.285 0.000 2.546 75 S HA 0.654 5.124 4.470 -0.001 0.000 0.274 75 S C -0.892 173.909 174.600 0.335 0.000 1.121 75 S CA -0.426 57.985 58.200 0.352 0.000 0.887 75 S CB 1.935 65.375 63.200 0.400 0.000 1.094 75 S HN 0.405 nan 8.310 nan 0.000 0.474 76 V N 4.788 124.843 119.914 0.235 0.000 2.153 76 V HA 0.442 4.562 4.120 -0.001 0.000 0.250 76 V C -0.229 175.950 176.094 0.141 0.000 1.334 76 V CA 0.107 62.501 62.300 0.157 0.000 1.249 76 V CB -0.916 30.971 31.823 0.107 0.000 1.371 76 V HN 0.762 nan 8.190 nan 0.000 0.498 77 D N 0.482 120.974 120.400 0.154 0.000 2.692 77 D HA 0.336 4.975 4.640 -0.001 0.000 0.290 77 D C -0.407 175.794 176.300 -0.165 0.000 1.281 77 D CA -0.291 53.751 54.000 0.070 0.000 0.804 77 D CB 2.443 43.347 40.800 0.173 0.000 1.331 77 D HN 0.431 nan 8.370 nan 0.000 0.432 78 S N -0.857 114.749 115.700 -0.156 0.000 2.652 78 S HA 0.230 4.700 4.470 -0.001 0.000 0.270 78 S C 1.213 175.515 174.600 -0.495 0.000 1.243 78 S CA -0.577 57.491 58.200 -0.220 0.000 0.999 78 S CB 1.548 64.769 63.200 0.034 0.000 0.973 78 S HN 0.281 nan 8.310 nan 0.000 0.544 79 V N 1.388 120.964 119.914 -0.563 0.000 2.469 79 V HA -0.110 4.009 4.120 -0.001 0.000 0.251 79 V C 1.648 177.526 176.094 -0.361 0.000 1.064 79 V CA 1.825 63.805 62.300 -0.532 0.000 1.066 79 V CB -1.200 30.322 31.823 -0.502 0.000 0.667 79 V HN 0.846 nan 8.190 nan 0.000 0.461 80 F N -0.021 119.928 119.950 -0.002 0.000 2.171 80 F HA -0.124 4.403 4.527 -0.001 0.000 0.300 80 F C 2.733 178.613 175.800 0.134 0.000 1.090 80 F CA 1.560 59.600 58.000 0.066 0.000 1.293 80 F CB -0.966 38.065 39.000 0.052 0.000 1.013 80 F HN 0.064 nan 8.300 nan 0.000 0.486 81 S N -0.951 114.911 115.700 0.270 0.000 2.345 81 S HA -0.187 4.282 4.470 -0.001 0.000 0.220 81 S C 1.804 176.644 174.600 0.400 0.000 1.031 81 S CA 1.156 59.566 58.200 0.349 0.000 0.996 81 S CB -0.419 62.963 63.200 0.303 0.000 0.882 81 S HN 0.342 nan 8.310 nan 0.000 0.445 82 H N 1.610 120.801 119.070 0.202 0.000 2.272 82 H HA -0.130 4.426 4.556 0.000 0.000 0.289 82 H C 2.042 177.463 175.328 0.154 0.000 1.100 82 H CA 1.746 57.915 56.048 0.202 0.000 1.209 82 H CB -0.932 28.892 29.762 0.103 0.000 1.348 82 H HN 0.377 nan 8.280 nan 0.000 0.481 83 I N 0.233 120.966 120.570 0.273 0.000 2.286 83 I HA -0.224 3.946 4.170 -0.001 0.000 0.248 83 I C 2.226 178.479 176.117 0.227 0.000 1.115 83 I CA 1.055 62.470 61.300 0.192 0.000 1.392 83 I CB -0.174 37.923 38.000 0.162 0.000 1.065 83 I HN 0.126 nan 8.210 nan 0.000 0.418 84 K N 0.002 120.587 120.400 0.308 0.000 2.057 84 K HA -0.212 4.107 4.320 -0.001 0.000 0.206 84 K C 1.785 178.657 176.600 0.454 0.000 1.050 84 K CA 1.236 57.764 56.287 0.401 0.000 0.935 84 K CB -0.655 32.146 32.500 0.503 0.000 0.715 84 K HN 0.408 nan 8.250 nan 0.000 0.439 85 W N 2.888 124.140 121.300 -0.079 0.000 2.354 85 W HA -0.132 4.527 4.660 -0.001 0.000 0.315 85 W C 1.815 178.311 176.519 -0.038 0.000 1.206 85 W CA 1.255 58.281 57.345 -0.531 0.000 1.290 85 W CB -0.495 28.372 29.460 -0.988 0.000 1.152 85 W HN -0.011 nan 8.180 nan 0.000 0.489 86 K N -0.064 120.346 120.400 0.017 0.000 2.077 86 K HA -0.270 4.050 4.320 -0.001 0.000 0.213 86 K C 1.931 178.585 176.600 0.090 0.000 1.051 86 K CA 2.398 58.656 56.287 -0.048 0.000 0.929 86 K CB -0.444 32.014 32.500 -0.071 0.000 0.715 86 K HN 0.299 nan 8.250 nan 0.000 0.451 87 E N -0.634 119.673 120.200 0.179 0.000 2.106 87 E HA -0.206 4.144 4.350 -0.001 0.000 0.192 87 E C 1.707 178.469 176.600 0.270 0.000 0.984 87 E CA 0.943 57.451 56.400 0.180 0.000 0.806 87 E CB -0.154 29.669 29.700 0.206 0.000 0.750 87 E HN 0.421 nan 8.360 nan 0.000 0.458 88 W N 1.635 123.063 121.300 0.212 0.000 2.335 88 W HA -0.227 4.432 4.660 -0.001 0.000 0.311 88 W C 1.764 178.434 176.519 0.251 0.000 1.213 88 W CA 1.522 59.040 57.345 0.289 0.000 1.274 88 W CB -0.150 29.517 29.460 0.345 0.000 1.148 88 W HN -0.058 nan 8.180 nan 0.000 0.498 89 I N 0.531 121.427 120.570 0.543 0.000 2.127 89 I HA -0.351 3.819 4.170 -0.001 0.000 0.241 89 I C 2.516 178.653 176.117 0.033 0.000 1.075 89 I CA 2.195 63.685 61.300 0.317 0.000 1.334 89 I CB -0.921 37.208 38.000 0.214 0.000 1.040 89 I HN 0.099 nan 8.210 nan 0.000 0.405 90 E N 1.262 121.476 120.200 0.024 0.000 2.118 90 E HA -0.306 4.043 4.350 -0.001 0.000 0.195 90 E C 2.327 178.886 176.600 -0.069 0.000 0.992 90 E CA 1.448 57.832 56.400 -0.026 0.000 0.804 90 E CB -0.055 29.632 29.700 -0.022 0.000 0.741 90 E HN 0.352 nan 8.360 nan 0.000 0.458 91 R N -1.028 119.426 120.500 -0.077 0.000 2.119 91 R HA -0.081 4.258 4.340 -0.001 0.000 0.222 91 R C 1.809 177.893 176.300 -0.359 0.000 1.088 91 R CA 1.472 57.467 56.100 -0.174 0.000 0.984 91 R CB -0.018 30.214 30.300 -0.114 0.000 0.884 91 R HN 0.342 nan 8.270 nan 0.000 0.447 92 H N -1.201 117.574 119.070 -0.492 0.000 2.681 92 H HA 0.198 4.753 4.556 -0.001 0.000 0.268 92 H C 1.571 176.688 175.328 -0.351 0.000 0.967 92 H CA 0.800 56.495 56.048 -0.590 0.000 1.233 92 H CB 0.795 29.776 29.762 -1.302 0.000 1.445 92 H HN 0.197 nan 8.280 nan 0.000 0.494 93 I N -0.690 119.791 120.570 -0.148 0.000 4.139 93 I HA 0.131 4.300 4.170 -0.001 0.000 0.320 93 I C 1.158 177.261 176.117 -0.023 0.000 1.290 93 I CA 0.551 61.837 61.300 -0.024 0.000 1.253 93 I CB 0.996 39.038 38.000 0.071 0.000 1.122 93 I HN 0.244 nan 8.210 nan 0.000 0.421 94 G N 2.332 111.100 108.800 -0.053 0.000 2.182 94 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.248 94 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.248 94 G C -0.168 174.718 174.900 -0.023 0.000 1.042 94 G CA -0.023 45.049 45.100 -0.047 0.000 0.775 94 G HN 0.162 nan 8.290 nan 0.000 0.501 95 V N 0.173 120.080 119.914 -0.013 0.000 2.531 95 V HA 0.549 4.668 4.120 -0.001 0.000 0.301 95 V C 0.710 176.780 176.094 -0.041 0.000 1.034 95 V CA -1.053 61.241 62.300 -0.010 0.000 0.865 95 V CB 1.807 33.645 31.823 0.024 0.000 0.995 95 V HN 0.458 nan 8.190 nan 0.000 0.424 96 R N 4.074 124.534 120.500 -0.067 0.000 2.390 96 R HA 0.418 4.757 4.340 -0.001 0.000 0.291 96 R C -0.743 175.443 176.300 -0.189 0.000 1.070 96 R CA -0.633 55.399 56.100 -0.114 0.000 1.014 96 R CB 0.655 30.887 30.300 -0.113 0.000 1.007 96 R HN 0.510 nan 8.270 nan 0.000 0.466 97 I N 8.145 128.545 120.570 -0.283 0.000 2.281 97 I HA 0.167 4.336 4.170 -0.001 0.000 0.293 97 I C -1.526 174.234 176.117 -0.595 0.000 1.085 97 I CA -2.820 58.152 61.300 -0.547 0.000 1.257 97 I CB 0.920 38.503 38.000 -0.694 0.000 1.430 97 I HN 0.568 nan 8.210 nan 0.000 0.489 98 P HA 0.009 nan 4.420 nan 0.000 0.240 98 P C 0.083 177.249 177.300 -0.224 0.000 1.190 98 P CA 0.534 63.385 63.100 -0.415 0.000 0.781 98 P CB 0.021 31.309 31.700 -0.686 0.000 0.931 99 F N -0.187 119.649 119.950 -0.190 0.000 2.408 99 F HA 0.770 5.296 4.527 -0.001 0.000 0.325 99 F C -2.603 172.902 175.800 -0.491 0.000 1.082 99 F CA -3.905 53.974 58.000 -0.202 0.000 1.032 99 F CB -0.917 38.006 39.000 -0.130 0.000 1.259 99 F HN -0.331 nan 8.300 nan 0.000 0.503 100 P HA 0.371 nan 4.420 nan 0.000 0.274 100 P C -0.852 176.249 177.300 -0.332 0.000 1.237 100 P CA -0.081 62.637 63.100 -0.637 0.000 0.793 100 P CB 1.327 32.684 31.700 -0.571 0.000 0.977 101 I N 1.509 121.896 120.570 -0.305 0.000 2.478 101 I HA 0.325 4.494 4.170 -0.001 0.000 0.287 101 I C 0.362 176.447 176.117 -0.053 0.000 1.042 101 I CA -0.921 60.230 61.300 -0.248 0.000 1.067 101 I CB 1.568 39.336 38.000 -0.388 0.000 1.233 101 I HN 0.142 nan 8.210 nan 0.000 0.431 102 I N 5.436 125.983 120.570 -0.038 0.000 2.587 102 I HA 0.131 4.301 4.170 -0.001 0.000 0.284 102 I C 0.878 177.148 176.117 0.254 0.000 1.134 102 I CA 0.163 61.491 61.300 0.047 0.000 1.410 102 I CB 0.678 38.673 38.000 -0.009 0.000 1.392 102 I HN 0.656 nan 8.210 nan 0.000 0.545 103 A N 5.175 128.079 122.820 0.139 0.000 2.376 103 A HA 0.216 4.536 4.320 -0.001 0.000 0.298 103 A C -0.015 177.568 177.584 -0.003 0.000 1.271 103 A CA -0.196 51.821 52.037 -0.033 0.000 0.926 103 A CB -0.111 18.743 19.000 -0.243 0.000 1.141 103 A HN 0.733 nan 8.150 nan 0.000 0.539 104 D N 3.550 123.983 120.400 0.055 0.000 2.749 104 D HA 0.308 4.947 4.640 -0.001 0.000 0.338 104 D C -2.516 173.807 176.300 0.037 0.000 1.236 104 D CA -1.481 52.545 54.000 0.044 0.000 0.845 104 D CB 1.038 41.881 40.800 0.071 0.000 1.080 104 D HN 0.318 nan 8.370 nan 0.000 0.497 105 P HA 0.142 nan 4.420 nan 0.000 0.276 105 P C 0.066 177.374 177.300 0.014 0.000 1.252 105 P CA 0.068 63.176 63.100 0.014 0.000 0.802 105 P CB 1.150 32.851 31.700 0.002 0.000 1.035 106 Q N -0.251 119.558 119.800 0.016 0.000 2.253 106 Q HA -0.247 4.092 4.340 -0.001 0.000 0.186 106 Q C 1.062 177.071 176.000 0.015 0.000 0.624 106 Q CA 1.165 56.976 55.803 0.012 0.000 1.417 106 Q CB -2.425 26.318 28.738 0.008 0.000 1.543 106 Q HN 0.968 nan 8.270 nan 0.000 0.809 107 G N -0.310 108.505 108.800 0.024 0.000 2.269 107 G HA2 -0.418 3.542 3.960 -0.001 0.000 0.277 107 G HA3 -0.418 3.542 3.960 -0.001 0.000 0.277 107 G C 0.623 175.536 174.900 0.022 0.000 1.008 107 G CA 1.410 46.529 45.100 0.031 0.000 0.774 107 G HN 0.430 nan 8.290 nan 0.000 0.511 108 T N -0.079 114.483 114.554 0.014 0.000 2.597 108 T HA -0.239 4.110 4.350 -0.001 0.000 0.267 108 T C 2.565 177.267 174.700 0.003 0.000 1.053 108 T CA 1.977 64.081 62.100 0.006 0.000 1.165 108 T CB -0.305 68.564 68.868 0.002 0.000 0.863 108 T HN 0.338 nan 8.240 nan 0.000 0.427 109 V N 1.621 121.541 119.914 0.010 0.000 2.295 109 V HA -0.186 3.934 4.120 -0.001 0.000 0.246 109 V C 2.876 178.973 176.094 0.006 0.000 1.049 109 V CA 1.760 64.063 62.300 0.006 0.000 1.024 109 V CB -1.253 30.583 31.823 0.022 0.000 0.648 109 V HN 0.578 nan 8.190 nan 0.000 0.447 110 A N -0.473 122.367 122.820 0.033 0.000 1.933 110 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 110 A C 2.401 180.011 177.584 0.042 0.000 1.175 110 A CA 1.931 54.001 52.037 0.056 0.000 0.628 110 A CB -0.518 18.529 19.000 0.077 0.000 0.814 110 A HN 0.473 nan 8.150 nan 0.000 0.444 111 R N -1.118 119.395 120.500 0.022 0.000 2.075 111 R HA -0.104 4.236 4.340 -0.001 0.000 0.232 111 R C 2.383 178.681 176.300 -0.003 0.000 1.126 111 R CA 1.507 57.614 56.100 0.011 0.000 0.963 111 R CB -0.142 30.161 30.300 0.004 0.000 0.858 111 R HN 0.399 nan 8.270 nan 0.000 0.435 112 R N 0.541 121.028 120.500 -0.020 0.000 2.148 112 R HA 0.001 4.341 4.340 -0.001 0.000 0.223 112 R C 1.311 177.564 176.300 -0.078 0.000 1.088 112 R CA 1.256 57.326 56.100 -0.049 0.000 0.985 112 R CB -0.153 30.110 30.300 -0.062 0.000 0.880 112 R HN 0.236 nan 8.270 nan 0.000 0.451 113 L N -0.672 120.514 121.223 -0.062 0.000 2.653 113 L HA 0.333 4.673 4.340 -0.001 0.000 0.231 113 L C 0.891 177.808 176.870 0.079 0.000 1.153 113 L CA 0.325 55.127 54.840 -0.064 0.000 0.933 113 L CB 0.281 42.252 42.059 -0.147 0.000 1.175 113 L HN 0.498 nan 8.230 nan 0.000 0.473 114 G N 0.253 109.083 108.800 0.049 0.000 2.153 114 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.252 114 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.252 114 G C 0.759 175.707 174.900 0.080 0.000 0.994 114 G CA 0.404 45.538 45.100 0.056 0.000 0.698 114 G HN 0.369 nan 8.290 nan 0.000 0.521 115 L N -1.314 119.980 121.223 0.117 0.000 2.418 115 L HA 0.449 4.789 4.340 -0.001 0.000 0.218 115 L C 1.556 178.475 176.870 0.082 0.000 1.125 115 L CA 0.587 55.512 54.840 0.141 0.000 0.835 115 L CB -0.035 42.149 42.059 0.208 0.000 0.953 115 L HN 0.344 nan 8.230 nan 0.000 0.454 122 T N -1.703 112.712 114.554 -0.231 0.000 11.026 122 T HA -0.261 4.089 4.350 -0.001 0.000 0.370 122 T C 1.150 175.811 174.700 -0.064 0.000 1.769 122 T CA 2.258 64.263 62.100 -0.158 0.000 2.867 122 T CB -2.225 66.587 68.868 -0.094 0.000 2.395 122 T HN 1.133 nan 8.240 nan 0.000 0.767 123 H N 1.362 120.461 119.070 0.050 0.000 2.518 123 H HA 0.081 4.637 4.556 -0.001 0.000 0.289 123 H C 2.439 177.812 175.328 0.074 0.000 1.051 123 H CA 1.853 57.937 56.048 0.059 0.000 1.280 123 H CB -0.846 28.945 29.762 0.047 0.000 1.380 123 H HN 0.793 nan 8.280 nan 0.000 0.566 124 T N -1.317 113.321 114.554 0.141 0.000 3.163 124 T HA 0.059 4.408 4.350 -0.001 0.000 0.260 124 T C 1.003 175.788 174.700 0.142 0.000 1.156 124 T CA 0.023 62.196 62.100 0.121 0.000 1.072 124 T CB -0.563 68.345 68.868 0.067 0.000 0.937 124 T HN -0.027 nan 8.240 nan 0.000 0.528 125 V N 2.731 122.731 119.914 0.144 0.000 2.222 125 V HA 0.422 4.542 4.120 -0.001 0.000 0.253 125 V C 0.413 176.606 176.094 0.165 0.000 1.210 125 V CA -0.357 62.037 62.300 0.155 0.000 1.079 125 V CB -0.983 30.922 31.823 0.136 0.000 1.265 125 V HN 0.360 nan 8.190 nan 0.000 0.494 126 R N 1.691 122.305 120.500 0.191 0.000 2.831 126 R HA 0.828 5.168 4.340 -0.001 0.000 0.266 126 R C -0.151 176.275 176.300 0.210 0.000 1.051 126 R CA -0.374 55.826 56.100 0.166 0.000 0.943 126 R CB 2.489 32.904 30.300 0.193 0.000 1.228 126 R HN 0.718 nan 8.270 nan 0.000 0.467 127 G N 0.167 109.026 108.800 0.098 0.000 2.764 127 G HA2 0.014 3.973 3.960 -0.001 0.000 0.678 127 G HA3 0.014 3.973 3.960 -0.001 0.000 0.678 127 G C -1.711 173.125 174.900 -0.106 0.000 1.341 127 G CA -0.945 44.067 45.100 -0.147 0.000 0.836 127 G HN 0.331 nan 8.290 nan 0.000 0.632 128 V N 2.094 121.792 119.914 -0.359 0.000 2.588 128 V HA 0.804 4.923 4.120 -0.001 0.000 0.304 128 V C -0.585 175.291 176.094 -0.363 0.000 1.042 128 V CA -0.776 61.463 62.300 -0.102 0.000 0.877 128 V CB 1.660 33.471 31.823 -0.020 0.000 0.996 128 V HN 0.668 nan 8.190 nan 0.000 0.425 129 F N 4.470 124.410 119.950 -0.017 0.000 2.495 129 F HA 0.664 5.191 4.527 -0.000 0.000 0.327 129 F C 0.065 175.805 175.800 -0.100 0.000 1.103 129 F CA -0.823 57.161 58.000 -0.027 0.000 0.949 129 F CB 1.703 40.755 39.000 0.087 0.000 1.142 129 F HN 0.206 nan 8.300 nan 0.000 0.457 130 I N 4.084 124.671 120.570 0.028 0.000 2.382 130 I HA 0.445 4.615 4.170 -0.001 0.000 0.285 130 I C -1.122 174.903 176.117 -0.152 0.000 1.007 130 I CA -0.702 60.583 61.300 -0.025 0.000 1.142 130 I CB 1.473 39.530 38.000 0.095 0.000 1.289 130 I HN 0.206 nan 8.210 nan 0.000 0.453 131 V N 5.247 124.887 119.914 -0.455 0.000 2.540 131 V HA 0.292 4.411 4.120 -0.001 0.000 0.302 131 V C -0.324 175.282 176.094 -0.813 0.000 1.035 131 V CA -0.695 61.217 62.300 -0.648 0.000 0.873 131 V CB 2.075 33.207 31.823 -1.151 0.000 0.992 131 V HN 0.791 nan 8.190 nan 0.000 0.428 132 D N 4.038 123.825 120.400 -1.021 0.000 2.478 132 D HA 0.416 5.056 4.640 -0.001 0.000 0.269 132 D C 0.934 176.664 176.300 -0.950 0.000 1.232 132 D CA -0.069 52.832 54.000 -1.833 0.000 1.059 132 D CB 1.178 40.930 40.800 -1.747 0.000 1.104 132 D HN 0.517 nan 8.370 nan 0.000 0.566 133 A N -0.897 121.450 122.820 -0.788 0.000 2.238 133 A HA 0.041 4.361 4.320 -0.001 0.000 0.208 133 A C 1.544 179.066 177.584 -0.103 0.000 1.177 133 A CA 0.129 52.048 52.037 -0.197 0.000 0.804 133 A CB -0.547 18.485 19.000 0.053 0.000 0.823 133 A HN 0.482 nan 8.150 nan 0.000 0.482 134 R N -1.369 119.028 120.500 -0.171 0.000 2.362 134 R HA 0.290 4.629 4.340 -0.001 0.000 0.227 134 R C 1.147 177.414 176.300 -0.056 0.000 0.905 134 R CA 0.525 56.578 56.100 -0.078 0.000 1.067 134 R CB 0.274 30.530 30.300 -0.073 0.000 1.078 134 R HN 0.553 nan 8.270 nan 0.000 0.516 135 G N 0.664 109.414 108.800 -0.083 0.000 2.157 135 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.239 135 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.239 135 G C 0.019 174.912 174.900 -0.013 0.000 0.982 135 G CA -0.204 44.903 45.100 0.011 0.000 0.650 135 G HN 0.120 nan 8.290 nan 0.000 0.527 136 V N 2.028 121.866 119.914 -0.127 0.000 2.407 136 V HA 0.476 4.596 4.120 -0.001 0.000 0.278 136 V C 1.099 177.117 176.094 -0.128 0.000 1.037 136 V CA -0.757 61.488 62.300 -0.091 0.000 0.900 136 V CB 1.540 33.304 31.823 -0.098 0.000 0.983 136 V HN 0.314 nan 8.190 nan 0.000 0.459 137 I N 6.657 127.220 120.570 -0.012 0.000 2.664 137 I HA 0.079 4.248 4.170 -0.001 0.000 0.284 137 I C 1.363 177.470 176.117 -0.016 0.000 1.154 137 I CA 0.163 61.481 61.300 0.030 0.000 1.402 137 I CB 0.281 38.381 38.000 0.166 0.000 1.395 137 I HN 0.600 nan 8.210 nan 0.000 0.545 138 R N 3.547 124.017 120.500 -0.050 0.000 2.265 138 R HA 0.277 4.617 4.340 -0.001 0.000 0.194 138 R C -0.069 176.247 176.300 0.026 0.000 0.931 138 R CA 0.308 56.400 56.100 -0.014 0.000 1.032 138 R CB 0.235 30.535 30.300 0.001 0.000 0.980 138 R HN 0.570 nan 8.270 nan 0.000 0.497 139 T N 0.484 115.046 114.554 0.014 0.000 3.128 139 T HA 0.423 4.773 4.350 -0.001 0.000 0.363 139 T C -1.208 173.443 174.700 -0.083 0.000 1.610 139 T CA -0.586 61.511 62.100 -0.005 0.000 1.126 139 T CB 2.056 70.942 68.868 0.029 0.000 1.416 139 T HN -0.103 nan 8.240 nan 0.000 0.480 140 M N 2.969 122.485 119.600 -0.140 0.000 2.324 140 M HA 0.564 5.044 4.480 -0.001 0.000 0.288 140 M C -1.602 174.482 176.300 -0.360 0.000 1.097 140 M CA -0.540 54.526 55.300 -0.389 0.000 0.928 140 M CB 2.086 34.435 32.600 -0.419 0.000 1.648 140 M HN 0.341 nan 8.290 nan 0.000 0.460 141 L N 3.048 123.988 121.223 -0.472 0.000 2.346 141 L HA 0.558 4.898 4.340 -0.001 0.000 0.276 141 L C -1.510 175.084 176.870 -0.462 0.000 1.006 141 L CA -0.735 53.955 54.840 -0.250 0.000 0.817 141 L CB 1.412 43.503 42.059 0.054 0.000 1.272 141 L HN 0.628 nan 8.230 nan 0.000 0.421 142 Y N 1.950 122.256 120.300 0.010 0.000 2.805 142 Y HA 0.391 4.941 4.550 -0.001 0.000 0.339 142 Y C -0.658 175.248 175.900 0.009 0.000 1.012 142 Y CA -0.598 57.519 58.100 0.027 0.000 1.262 142 Y CB 0.584 39.028 38.460 -0.026 0.000 1.100 142 Y HN 0.332 nan 8.280 nan 0.000 0.559 143 Y N 4.307 124.659 120.300 0.088 0.000 2.310 143 Y HA 0.351 4.900 4.550 -0.001 0.000 0.326 143 Y C -1.903 174.052 175.900 0.091 0.000 1.151 143 Y CA -2.632 55.513 58.100 0.075 0.000 1.195 143 Y CB 0.830 39.320 38.460 0.051 0.000 1.210 143 Y HN 0.351 nan 8.280 nan 0.000 0.483 144 P HA 0.015 nan 4.420 nan 0.000 0.272 144 P C 0.247 177.642 177.300 0.160 0.000 1.230 144 P CA -0.245 62.947 63.100 0.154 0.000 0.788 144 P CB 0.795 32.553 31.700 0.095 0.000 0.949 145 M N 0.640 120.316 119.600 0.126 0.000 2.446 145 M HA -0.102 4.377 4.480 -0.001 0.000 0.263 145 M C 1.340 177.691 176.300 0.084 0.000 1.066 145 M CA 1.590 56.959 55.300 0.116 0.000 1.087 145 M CB -0.882 31.780 32.600 0.102 0.000 1.406 145 M HN 0.238 nan 8.290 nan 0.000 0.459 146 E N 1.664 121.901 120.200 0.062 0.000 2.494 146 E HA 0.094 4.443 4.350 -0.001 0.000 0.193 146 E C 0.005 176.648 176.600 0.071 0.000 1.074 146 E CA 0.164 56.590 56.400 0.044 0.000 0.867 146 E CB 0.115 29.825 29.700 0.016 0.000 0.924 146 E HN 0.681 nan 8.360 nan 0.000 0.502 147 L N 0.983 122.275 121.223 0.115 0.000 2.491 147 L HA 0.505 4.845 4.340 -0.001 0.000 0.267 147 L C -0.169 176.790 176.870 0.148 0.000 0.971 147 L CA -0.675 54.253 54.840 0.147 0.000 0.857 147 L CB 1.685 43.870 42.059 0.210 0.000 1.226 147 L HN 0.060 nan 8.230 nan 0.000 0.408 148 G N 3.952 112.794 108.800 0.071 0.000 2.491 148 G HA2 0.268 4.227 3.960 -0.001 0.000 0.242 148 G HA3 0.268 4.227 3.960 -0.001 0.000 0.242 148 G C -0.069 174.706 174.900 -0.207 0.000 1.266 148 G CA -0.428 44.661 45.100 -0.019 0.000 0.844 148 G HN 0.698 nan 8.290 nan 0.000 0.571 149 R N -0.264 119.985 120.500 -0.418 0.000 2.738 149 R HA 0.170 4.509 4.340 -0.001 0.000 0.268 149 R C -0.316 175.727 176.300 -0.427 0.000 1.062 149 R CA -0.665 54.956 56.100 -0.797 0.000 1.158 149 R CB 0.583 30.488 30.300 -0.658 0.000 1.046 149 R HN 0.322 nan 8.270 nan 0.000 0.493 150 L N 3.040 124.045 121.223 -0.364 0.000 2.288 150 L HA 0.095 4.435 4.340 -0.001 0.000 0.283 150 L C 0.663 177.387 176.870 -0.244 0.000 1.072 150 L CA 0.214 54.938 54.840 -0.193 0.000 0.862 150 L CB 1.244 43.269 42.059 -0.057 0.000 1.245 150 L HN 0.534 nan 8.230 nan 0.000 0.432 151 V N 3.181 122.897 119.914 -0.330 0.000 2.490 151 V HA -0.212 3.908 4.120 -0.001 0.000 0.250 151 V C 1.712 177.633 176.094 -0.288 0.000 1.061 151 V CA 1.800 63.840 62.300 -0.433 0.000 1.064 151 V CB -0.608 30.820 31.823 -0.657 0.000 0.670 151 V HN 0.736 nan 8.190 nan 0.000 0.461 152 D N -0.058 120.209 120.400 -0.222 0.000 2.178 152 D HA -0.192 4.448 4.640 -0.001 0.000 0.201 152 D C 2.172 178.372 176.300 -0.167 0.000 0.980 152 D CA 1.387 55.263 54.000 -0.206 0.000 0.842 152 D CB -0.021 40.724 40.800 -0.093 0.000 0.948 152 D HN 0.488 nan 8.370 nan 0.000 0.472 153 E N 1.045 121.186 120.200 -0.098 0.000 2.204 153 E HA -0.111 4.239 4.350 -0.001 0.000 0.195 153 E C 2.037 178.609 176.600 -0.047 0.000 0.990 153 E CA 0.524 56.901 56.400 -0.038 0.000 0.821 153 E CB -0.326 29.379 29.700 0.008 0.000 0.750 153 E HN 0.337 nan 8.360 nan 0.000 0.477 154 I N -0.279 120.244 120.570 -0.077 0.000 2.286 154 I HA -0.219 3.951 4.170 -0.001 0.000 0.245 154 I C 2.143 178.227 176.117 -0.054 0.000 1.104 154 I CA 0.638 61.937 61.300 -0.001 0.000 1.397 154 I CB -0.150 37.902 38.000 0.088 0.000 1.072 154 I HN 0.124 nan 8.210 nan 0.000 0.417 155 L N 0.266 121.302 121.223 -0.311 0.000 2.083 155 L HA -0.197 4.142 4.340 -0.001 0.000 0.209 155 L C 2.745 179.374 176.870 -0.401 0.000 1.083 155 L CA 1.310 55.749 54.840 -0.669 0.000 0.752 155 L CB -0.527 40.662 42.059 -1.451 0.000 0.899 155 L HN 0.197 nan 8.230 nan 0.000 0.433 156 R N 0.503 120.890 120.500 -0.187 0.000 2.115 156 R HA -0.130 4.210 4.340 -0.001 0.000 0.230 156 R C 2.243 178.587 176.300 0.073 0.000 1.111 156 R CA 1.243 57.403 56.100 0.100 0.000 0.976 156 R CB -0.168 30.225 30.300 0.154 0.000 0.870 156 R HN 0.334 nan 8.270 nan 0.000 0.445 157 I N 0.387 120.967 120.570 0.017 0.000 2.202 157 I HA -0.238 3.932 4.170 -0.001 0.000 0.242 157 I C 2.460 178.569 176.117 -0.013 0.000 1.091 157 I CA 1.121 62.439 61.300 0.030 0.000 1.368 157 I CB -0.196 37.835 38.000 0.050 0.000 1.058 157 I HN 0.122 nan 8.210 nan 0.000 0.410 158 V N 0.170 120.040 119.914 -0.072 0.000 2.548 158 V HA -0.224 3.895 4.120 -0.001 0.000 0.249 158 V C 2.521 178.426 176.094 -0.315 0.000 1.055 158 V CA 1.867 64.008 62.300 -0.264 0.000 1.065 158 V CB -0.410 31.210 31.823 -0.339 0.000 0.681 158 V HN 0.292 nan 8.190 nan 0.000 0.462 159 K N 1.611 121.932 120.400 -0.133 0.000 2.009 159 K HA -0.001 4.318 4.320 -0.001 0.000 0.210 159 K C 2.168 178.732 176.600 -0.060 0.000 1.049 159 K CA 2.337 58.604 56.287 -0.033 0.000 0.929 159 K CB -1.200 31.423 32.500 0.205 0.000 0.714 159 K HN 0.578 nan 8.250 nan 0.000 0.440 160 A N 0.419 123.222 122.820 -0.029 0.000 1.877 160 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 160 A C 2.055 179.534 177.584 -0.176 0.000 1.186 160 A CA 1.591 53.531 52.037 -0.162 0.000 0.620 160 A CB -0.724 18.226 19.000 -0.084 0.000 0.822 160 A HN 0.295 nan 8.150 nan 0.000 0.443 161 L N -0.037 121.130 121.223 -0.094 0.000 2.042 161 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 161 L C 2.371 179.231 176.870 -0.017 0.000 1.076 161 L CA 1.951 56.790 54.840 -0.002 0.000 0.749 161 L CB -0.816 41.344 42.059 0.168 0.000 0.893 161 L HN 0.380 nan 8.230 nan 0.000 0.432 162 K N -0.982 119.318 120.400 -0.166 0.000 2.097 162 K HA -0.094 4.225 4.320 -0.001 0.000 0.205 162 K C 2.124 178.683 176.600 -0.069 0.000 1.050 162 K CA 0.831 57.038 56.287 -0.134 0.000 0.938 162 K CB -0.159 32.170 32.500 -0.285 0.000 0.718 162 K HN 0.256 nan 8.250 nan 0.000 0.442 163 L N 0.048 121.205 121.223 -0.111 0.000 1.994 163 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 163 L C 2.553 179.352 176.870 -0.119 0.000 1.071 163 L CA 1.590 56.358 54.840 -0.121 0.000 0.745 163 L CB -0.866 41.067 42.059 -0.211 0.000 0.892 163 L HN 0.346 nan 8.230 nan 0.000 0.431 164 G N -0.634 108.078 108.800 -0.147 0.000 2.418 164 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.217 164 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.217 164 G C 1.082 175.958 174.900 -0.040 0.000 1.158 164 G CA 0.896 45.927 45.100 -0.115 0.000 0.771 164 G HN 0.303 nan 8.290 nan 0.000 0.545 165 D N 0.558 120.960 120.400 0.003 0.000 2.104 165 D HA -0.137 4.503 4.640 -0.001 0.000 0.194 165 D C 2.946 179.266 176.300 0.034 0.000 0.994 165 D CA 1.763 55.790 54.000 0.045 0.000 0.830 165 D CB -0.388 40.483 40.800 0.119 0.000 0.959 165 D HN 0.434 nan 8.370 nan 0.000 0.452 166 S N -0.488 115.226 115.700 0.023 0.000 2.395 166 S HA -0.063 4.407 4.470 -0.001 0.000 0.225 166 S C 1.645 176.256 174.600 0.018 0.000 1.027 166 S CA 0.417 58.633 58.200 0.025 0.000 0.965 166 S CB -0.082 63.131 63.200 0.023 0.000 0.812 166 S HN 0.058 nan 8.310 nan 0.000 0.482 167 L N 1.034 122.259 121.223 0.003 0.000 2.567 167 L HA 0.437 4.776 4.340 -0.001 0.000 0.225 167 L C 0.587 177.463 176.870 0.010 0.000 1.119 167 L CA 0.650 55.495 54.840 0.009 0.000 0.871 167 L CB -1.136 40.921 42.059 -0.004 0.000 1.036 167 L HN 0.355 nan 8.230 nan 0.000 0.459 168 K N 0.466 120.867 120.400 0.003 0.000 3.239 168 K HA -0.181 4.138 4.320 -0.001 0.000 0.270 168 K C -0.177 176.415 176.600 -0.013 0.000 1.049 168 K CA 0.358 56.647 56.287 0.003 0.000 0.769 168 K CB -0.940 31.572 32.500 0.020 0.000 1.305 168 K HN 0.188 nan 8.250 nan 0.000 0.469 169 R N -0.489 119.988 120.500 -0.040 0.000 2.808 169 R HA 0.696 5.036 4.340 -0.001 0.000 0.272 169 R C -0.466 175.780 176.300 -0.089 0.000 0.995 169 R CA -0.506 55.558 56.100 -0.061 0.000 0.917 169 R CB 1.959 32.218 30.300 -0.069 0.000 1.217 169 R HN 0.210 nan 8.270 nan 0.000 0.471 170 A N 1.137 123.900 122.820 -0.095 0.000 2.279 170 A HA 0.631 4.951 4.320 -0.001 0.000 0.303 170 A C -0.505 176.981 177.584 -0.162 0.000 1.108 170 A CA -0.515 51.454 52.037 -0.113 0.000 0.830 170 A CB 1.085 20.027 19.000 -0.096 0.000 1.106 170 A HN 0.318 nan 8.150 nan 0.000 0.493 171 V N 3.140 122.944 119.914 -0.182 0.000 2.409 171 V HA 0.398 4.517 4.120 -0.001 0.000 0.291 171 V C -2.133 173.898 176.094 -0.105 0.000 1.020 171 V CA -1.282 60.864 62.300 -0.256 0.000 0.848 171 V CB 1.360 32.983 31.823 -0.334 0.000 0.990 171 V HN 0.902 nan 8.190 nan 0.000 0.430 172 P HA 0.225 nan 4.420 nan 0.000 0.269 172 P C -0.123 177.229 177.300 0.085 0.000 1.209 172 P CA -0.128 62.987 63.100 0.026 0.000 0.776 172 P CB 0.581 32.326 31.700 0.074 0.000 0.876 173 A N 2.583 125.433 122.820 0.050 0.000 2.598 173 A HA -0.041 4.279 4.320 -0.001 0.000 0.239 173 A C 0.879 178.513 177.584 0.084 0.000 1.032 173 A CA 0.791 52.863 52.037 0.057 0.000 0.760 173 A CB -0.835 18.186 19.000 0.035 0.000 0.946 173 A HN 0.753 nan 8.150 nan 0.000 0.512 174 D N -0.737 119.717 120.400 0.091 0.000 3.079 174 D HA -0.184 4.455 4.640 -0.001 0.000 0.214 174 D C -0.155 176.209 176.300 0.107 0.000 1.145 174 D CA 1.589 55.634 54.000 0.075 0.000 0.958 174 D CB -1.900 38.916 40.800 0.028 0.000 1.117 174 D HN 0.833 nan 8.370 nan 0.000 0.416 175 W N 2.948 124.236 121.300 -0.020 0.000 2.314 175 W HA 0.162 4.821 4.660 -0.001 0.000 0.339 175 W C -1.455 175.056 176.519 -0.014 0.000 1.293 175 W CA -0.487 56.845 57.345 -0.021 0.000 1.288 175 W CB 0.560 30.010 29.460 -0.017 0.000 1.186 175 W HN -0.089 nan 8.180 nan 0.000 0.566 176 P HA 0.077 nan 4.420 nan 0.000 0.254 176 P C -0.441 176.476 177.300 -0.638 0.000 1.494 176 P CA 0.426 62.570 63.100 -1.593 0.000 0.961 176 P CB 0.352 30.991 31.700 -1.768 0.000 1.493 177 N N 0.642 119.140 118.700 -0.337 0.000 2.467 177 N HA 0.054 4.793 4.740 -0.001 0.000 0.278 177 N C -0.071 175.381 175.510 -0.098 0.000 1.306 177 N CA -0.131 52.807 53.050 -0.186 0.000 0.905 177 N CB -0.126 38.274 38.487 -0.145 0.000 1.236 177 N HN 0.230 nan 8.380 nan 0.000 0.509 178 N N 1.161 119.819 118.700 -0.070 0.000 2.513 178 N HA -0.018 4.721 4.740 -0.001 0.000 0.268 178 N C 0.351 175.828 175.510 -0.054 0.000 1.180 178 N CA 0.153 53.189 53.050 -0.024 0.000 0.948 178 N CB 1.152 39.652 38.487 0.022 0.000 1.083 178 N HN 0.062 nan 8.380 nan 0.000 0.455 179 E N 3.215 123.387 120.200 -0.045 0.000 2.418 179 E HA -0.038 4.311 4.350 -0.001 0.000 0.197 179 E C 1.148 177.701 176.600 -0.077 0.000 1.026 179 E CA 0.891 57.259 56.400 -0.053 0.000 0.862 179 E CB 0.127 29.805 29.700 -0.037 0.000 0.799 179 E HN 0.663 nan 8.360 nan 0.000 0.518 180 I N 0.071 120.576 120.570 -0.108 0.000 2.729 180 I HA 0.048 4.217 4.170 -0.001 0.000 0.256 180 I C 1.970 177.924 176.117 -0.270 0.000 1.115 180 I CA 0.674 61.864 61.300 -0.183 0.000 1.446 180 I CB 0.074 37.944 38.000 -0.216 0.000 1.176 180 I HN 0.099 nan 8.210 nan 0.000 0.446 181 I N -2.483 117.901 120.570 -0.311 0.000 4.225 181 I HA 0.567 4.737 4.170 -0.001 0.000 0.327 181 I C 1.191 177.214 176.117 -0.157 0.000 1.422 181 I CA 0.026 61.062 61.300 -0.439 0.000 1.150 181 I CB 0.372 37.693 38.000 -1.131 0.000 1.192 181 I HN 0.230 nan 8.210 nan 0.000 0.440 182 G N 3.856 112.600 108.800 -0.094 0.000 2.620 182 G HA2 -0.418 3.542 3.960 -0.001 0.000 0.315 182 G HA3 -0.418 3.542 3.960 -0.001 0.000 0.315 182 G C 0.707 175.574 174.900 -0.054 0.000 1.179 182 G CA 0.935 45.996 45.100 -0.064 0.000 0.971 182 G HN 0.816 nan 8.290 nan 0.000 0.544 183 E N 1.926 122.110 120.200 -0.027 0.000 2.419 183 E HA 0.432 4.782 4.350 -0.001 0.000 0.190 183 E C 1.089 177.958 176.600 0.448 0.000 1.040 183 E CA 0.381 56.774 56.400 -0.013 0.000 0.900 183 E CB -0.172 29.436 29.700 -0.154 0.000 1.054 183 E HN 0.892 nan 8.360 nan 0.000 0.462 184 G N 1.334 110.339 108.800 0.342 0.000 2.527 184 G HA2 0.386 4.345 3.960 -0.001 0.000 0.248 184 G HA3 0.386 4.345 3.960 -0.001 0.000 0.248 184 G C -0.498 174.606 174.900 0.340 0.000 1.231 184 G CA -0.428 44.913 45.100 0.402 0.000 0.838 184 G HN 0.196 nan 8.290 nan 0.000 0.570 185 L N 1.091 122.489 121.223 0.291 0.000 2.362 185 L HA 0.459 4.799 4.340 -0.001 0.000 0.271 185 L C -0.071 176.885 176.870 0.144 0.000 1.002 185 L CA -0.869 54.024 54.840 0.088 0.000 0.818 185 L CB 2.234 44.270 42.059 -0.040 0.000 1.298 185 L HN 0.345 nan 8.230 nan 0.000 0.420 186 I N 2.291 122.880 120.570 0.032 0.000 2.428 186 I HA 0.172 4.342 4.170 -0.001 0.000 0.289 186 I C -0.069 176.020 176.117 -0.046 0.000 1.019 186 I CA -0.653 60.659 61.300 0.020 0.000 1.351 186 I CB 1.670 39.604 38.000 -0.110 0.000 1.412 186 I HN 0.208 nan 8.210 nan 0.000 0.513 187 V N 7.754 127.609 119.914 -0.099 0.000 2.488 187 V HA 0.165 4.284 4.120 -0.001 0.000 0.277 187 V C -2.095 173.938 176.094 -0.102 0.000 1.046 187 V CA -1.577 60.618 62.300 -0.176 0.000 0.986 187 V CB 0.300 31.849 31.823 -0.457 0.000 0.989 187 V HN 0.603 nan 8.190 nan 0.000 0.475 188 P HA 0.201 nan 4.420 nan 0.000 0.268 188 P C -2.357 174.956 177.300 0.021 0.000 1.204 188 P CA -0.917 62.170 63.100 -0.022 0.000 0.768 188 P CB -0.147 31.547 31.700 -0.009 0.000 0.842 189 P HA 0.211 nan 4.420 nan 0.000 0.272 189 P C -2.540 174.877 177.300 0.195 0.000 1.230 189 P CA -1.436 61.755 63.100 0.152 0.000 0.788 189 P CB -0.728 31.082 31.700 0.182 0.000 0.949 190 P HA 0.116 nan 4.420 nan 0.000 0.271 190 P C 0.713 178.151 177.300 0.230 0.000 1.218 190 P CA 0.072 63.315 63.100 0.238 0.000 0.780 190 P CB 0.106 31.959 31.700 0.255 0.000 0.901 191 T N -3.039 111.585 114.554 0.118 0.000 3.010 191 T HA 0.162 4.511 4.350 -0.001 0.000 0.257 191 T C 0.623 175.336 174.700 0.022 0.000 1.020 191 T CA 0.126 62.276 62.100 0.084 0.000 0.938 191 T CB -0.448 68.456 68.868 0.061 0.000 1.049 191 T HN 0.551 nan 8.240 nan 0.000 0.522 192 T N -0.928 113.620 114.554 -0.009 0.000 2.930 192 T HA 0.490 4.839 4.350 -0.001 0.000 0.290 192 T C 0.593 175.214 174.700 -0.132 0.000 1.052 192 T CA -0.837 61.230 62.100 -0.055 0.000 1.017 192 T CB 2.426 71.276 68.868 -0.030 0.000 1.137 192 T HN 0.070 nan 8.240 nan 0.000 0.511 193 E N 0.499 120.607 120.200 -0.153 0.000 2.112 193 E HA -0.082 4.267 4.350 -0.001 0.000 0.190 193 E C 1.092 177.601 176.600 -0.152 0.000 0.979 193 E CA 0.651 56.919 56.400 -0.221 0.000 0.814 193 E CB -0.089 29.502 29.700 -0.180 0.000 0.762 193 E HN 0.627 nan 8.360 nan 0.000 0.460 194 D N 1.678 122.025 120.400 -0.088 0.000 2.127 194 D HA -0.202 4.438 4.640 -0.001 0.000 0.190 194 D C 2.039 178.316 176.300 -0.037 0.000 1.000 194 D CA 1.326 55.295 54.000 -0.051 0.000 0.839 194 D CB -0.248 40.534 40.800 -0.030 0.000 0.955 194 D HN 0.191 nan 8.370 nan 0.000 0.446 195 Q N -0.245 119.538 119.800 -0.028 0.000 2.050 195 Q HA -0.096 4.244 4.340 -0.001 0.000 0.202 195 Q C 2.160 178.176 176.000 0.028 0.000 0.980 195 Q CA 1.432 57.243 55.803 0.013 0.000 0.840 195 Q CB -0.147 28.610 28.738 0.031 0.000 0.898 195 Q HN 0.247 nan 8.270 nan 0.000 0.424 196 A N 0.772 123.570 122.820 -0.037 0.000 2.067 196 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 196 A C 1.959 179.540 177.584 -0.005 0.000 1.158 196 A CA 1.115 53.134 52.037 -0.030 0.000 0.661 196 A CB -0.316 18.410 19.000 -0.458 0.000 0.801 196 A HN 0.179 nan 8.150 nan 0.000 0.452 197 R N -0.816 119.656 120.500 -0.046 0.000 2.100 197 R HA 0.091 4.430 4.340 -0.001 0.000 0.220 197 R C 2.342 178.658 176.300 0.027 0.000 1.091 197 R CA 1.017 57.109 56.100 -0.012 0.000 0.986 197 R CB -0.260 30.017 30.300 -0.038 0.000 0.888 197 R HN 0.425 nan 8.270 nan 0.000 0.444 198 A N 1.061 123.897 122.820 0.027 0.000 1.902 198 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 198 A C 2.132 179.755 177.584 0.064 0.000 1.181 198 A CA 1.553 53.612 52.037 0.037 0.000 0.623 198 A CB -0.462 18.558 19.000 0.033 0.000 0.818 198 A HN 0.271 nan 8.150 nan 0.000 0.443 199 R N -1.117 119.445 120.500 0.104 0.000 2.096 199 R HA -0.063 4.276 4.340 -0.001 0.000 0.235 199 R C 2.083 178.473 176.300 0.149 0.000 1.127 199 R CA 1.874 58.071 56.100 0.163 0.000 0.968 199 R CB -0.257 30.174 30.300 0.218 0.000 0.861 199 R HN 0.449 nan 8.270 nan 0.000 0.440 200 M N -0.259 119.419 119.600 0.129 0.000 2.236 200 M HA -0.034 4.446 4.480 -0.001 0.000 0.266 200 M C 1.719 178.053 176.300 0.057 0.000 1.070 200 M CA 1.494 56.858 55.300 0.108 0.000 1.137 200 M CB -0.450 32.227 32.600 0.128 0.000 1.378 200 M HN 0.193 nan 8.290 nan 0.000 0.426 201 E N 0.498 120.723 120.200 0.042 0.000 2.152 201 E HA -0.114 4.236 4.350 -0.001 0.000 0.192 201 E C 2.017 178.619 176.600 0.003 0.000 0.983 201 E CA 1.407 57.818 56.400 0.019 0.000 0.818 201 E CB -0.026 29.682 29.700 0.014 0.000 0.758 201 E HN 0.505 nan 8.360 nan 0.000 0.467 202 S N 0.199 115.901 115.700 0.004 0.000 2.419 202 S HA -0.131 4.339 4.470 -0.001 0.000 0.235 202 S C 1.887 176.449 174.600 -0.064 0.000 1.019 202 S CA 0.948 59.130 58.200 -0.030 0.000 0.982 202 S CB -0.700 62.480 63.200 -0.032 0.000 0.789 202 S HN 0.387 nan 8.310 nan 0.000 0.490 203 G N 1.809 110.581 108.800 -0.047 0.000 2.296 203 G HA2 -0.396 3.563 3.960 -0.001 0.000 0.282 203 G HA3 -0.396 3.563 3.960 -0.001 0.000 0.282 203 G C 0.633 175.447 174.900 -0.144 0.000 1.014 203 G CA 0.844 45.903 45.100 -0.069 0.000 0.812 203 G HN 0.878 nan 8.290 nan 0.000 0.508 204 Q N -1.364 118.285 119.800 -0.252 0.000 2.398 204 Q HA 0.163 4.503 4.340 -0.001 0.000 0.204 204 Q C 0.341 175.988 176.000 -0.588 0.000 0.932 204 Q CA 0.290 55.820 55.803 -0.454 0.000 0.916 204 Q CB 0.208 28.585 28.738 -0.601 0.000 1.024 204 Q HN 0.625 nan 8.270 nan 0.000 0.504 205 Y N 0.764 120.994 120.300 -0.116 0.000 2.549 205 Y HA 0.478 5.027 4.550 -0.001 0.000 0.339 205 Y C 0.210 175.917 175.900 -0.323 0.000 1.053 205 Y CA -1.563 56.415 58.100 -0.204 0.000 1.105 205 Y CB 1.004 39.372 38.460 -0.154 0.000 1.258 205 Y HN -0.137 nan 8.280 nan 0.000 0.478 206 R N 0.960 121.219 120.500 -0.403 0.000 2.734 206 R HA 0.317 4.656 4.340 -0.001 0.000 0.266 206 R C -0.435 175.448 176.300 -0.695 0.000 1.044 206 R CA -0.006 55.660 56.100 -0.723 0.000 1.128 206 R CB 0.920 30.363 30.300 -1.429 0.000 1.010 206 R HN 0.629 nan 8.270 nan 0.000 0.461 207 S N 0.516 115.939 115.700 -0.462 0.000 2.536 207 S HA 0.368 4.837 4.470 -0.001 0.000 0.271 207 S C -0.395 174.176 174.600 -0.048 0.000 1.134 207 S CA -0.621 57.489 58.200 -0.150 0.000 0.897 207 S CB 1.195 64.353 63.200 -0.069 0.000 1.094 207 S HN 0.390 nan 8.310 nan 0.000 0.473 208 L N 2.532 123.717 121.223 -0.063 0.000 2.749 208 L HA 0.631 4.971 4.340 -0.001 0.000 0.242 208 L C -0.149 176.540 176.870 -0.301 0.000 1.103 208 L CA 0.867 55.571 54.840 -0.227 0.000 0.906 208 L CB 0.161 41.914 42.059 -0.510 0.000 1.228 208 L HN 0.754 nan 8.230 nan 0.000 0.517 209 D N -2.783 117.410 120.400 -0.345 0.000 2.912 209 D HA 0.013 4.653 4.640 -0.001 0.000 0.263 209 D C 0.470 176.519 176.300 -0.418 0.000 1.152 209 D CA -0.322 53.398 54.000 -0.465 0.000 0.728 209 D CB 0.199 40.456 40.800 -0.904 0.000 1.337 209 D HN -0.010 nan 8.370 nan 0.000 0.435 210 W N 1.609 122.887 121.300 -0.036 0.000 2.359 210 W HA -0.087 4.573 4.660 -0.001 0.000 0.275 210 W C 1.207 177.793 176.519 0.110 0.000 1.217 210 W CA 0.735 58.122 57.345 0.069 0.000 1.196 210 W CB -0.958 28.584 29.460 0.137 0.000 1.129 210 W HN 0.562 nan 8.180 nan 0.000 0.566 211 W N -1.726 119.218 121.300 -0.592 0.000 3.278 211 W HA 0.395 5.054 4.660 -0.001 0.000 0.308 211 W C -0.598 175.827 176.519 -0.156 0.000 1.253 211 W CA -0.936 56.138 57.345 -0.452 0.000 1.759 211 W CB -1.470 27.431 29.460 -0.933 0.000 1.093 211 W HN -0.173 nan 8.180 nan 0.000 0.648 212 F N 2.103 121.721 119.950 -0.553 0.000 2.810 212 F HA 0.457 4.984 4.527 -0.001 0.000 0.373 212 F C -0.956 174.784 175.800 -0.100 0.000 1.174 212 F CA -0.289 57.488 58.000 -0.372 0.000 1.141 212 F CB 0.409 38.976 39.000 -0.723 0.000 1.420 212 F HN -0.302 nan 8.300 nan 0.000 0.518 213 C N 3.227 122.704 119.300 0.294 0.000 2.712 213 C HA 0.753 5.212 4.460 -0.001 0.000 0.308 213 C C -1.114 174.040 174.990 0.274 0.000 1.201 213 C CA -0.769 58.358 59.018 0.182 0.000 1.554 213 C CB 0.954 28.647 27.740 -0.078 0.000 2.117 213 C HN 0.965 nan 8.230 nan 0.000 0.480 214 W N 2.414 123.726 121.300 0.019 0.000 3.005 214 W HA 0.752 5.412 4.660 -0.001 0.000 0.343 214 W C -1.512 175.078 176.519 0.119 0.000 1.243 214 W CA -0.579 56.779 57.345 0.021 0.000 1.186 214 W CB 0.517 30.040 29.460 0.104 0.000 1.453 214 W HN 0.647 nan 8.180 nan 0.000 0.575 215 D N -0.728 119.809 120.400 0.228 0.000 2.798 215 D HA 0.523 5.163 4.640 -0.001 0.000 0.308 215 D C -0.652 175.834 176.300 0.310 0.000 1.187 215 D CA -0.460 53.631 54.000 0.151 0.000 1.033 215 D CB 1.098 42.005 40.800 0.178 0.000 1.445 215 D HN 0.484 nan 8.370 nan 0.000 0.550 216 T N -2.660 112.023 114.554 0.214 0.000 3.427 216 T HA 0.412 4.761 4.350 -0.001 0.000 0.306 216 T C -1.923 172.874 174.700 0.161 0.000 1.733 216 T CA -0.961 61.273 62.100 0.223 0.000 1.599 216 T CB 0.621 69.608 68.868 0.199 0.000 0.964 216 T HN 0.241 nan 8.240 nan 0.000 0.701 217 P HA 0.277 nan 4.420 nan 0.000 0.236 217 P C 0.609 177.969 177.300 0.100 0.000 1.177 217 P CA -0.030 63.134 63.100 0.106 0.000 0.773 217 P CB 0.000 31.755 31.700 0.092 0.000 0.878 218 A N 1.039 123.942 122.820 0.140 0.000 2.388 218 A HA 0.434 4.753 4.320 -0.001 0.000 0.257 218 A C 0.817 178.476 177.584 0.125 0.000 1.095 218 A CA -0.196 51.932 52.037 0.151 0.000 0.791 218 A CB 0.014 19.188 19.000 0.291 0.000 1.029 218 A HN 0.300 nan 8.150 nan 0.000 0.489 219 S N 1.529 117.284 115.700 0.092 0.000 2.600 219 S HA 0.177 4.646 4.470 -0.001 0.000 0.265 219 S C 1.206 175.837 174.600 0.052 0.000 1.325 219 S CA 0.173 58.409 58.200 0.060 0.000 1.002 219 S CB 0.657 63.881 63.200 0.040 0.000 0.921 219 S HN 0.863 nan 8.310 nan 0.000 0.554 220 R N 0.417 120.933 120.500 0.026 0.000 2.120 220 R HA -0.139 4.201 4.340 -0.001 0.000 0.234 220 R C 0.907 177.197 176.300 -0.016 0.000 1.123 220 R CA 1.843 57.944 56.100 0.002 0.000 0.975 220 R CB -0.611 29.686 30.300 -0.005 0.000 0.866 220 R HN 0.742 nan 8.270 nan 0.000 0.446 221 D N 0.800 121.194 120.400 -0.010 0.000 2.117 221 D HA -0.145 4.494 4.640 -0.001 0.000 0.197 221 D C 1.377 177.659 176.300 -0.029 0.000 0.987 221 D CA 1.324 55.310 54.000 -0.024 0.000 0.829 221 D CB -0.286 40.506 40.800 -0.014 0.000 0.961 221 D HN 0.283 nan 8.370 nan 0.000 0.460 222 D N -0.125 120.283 120.400 0.014 0.000 2.117 222 D HA -0.096 4.544 4.640 -0.001 0.000 0.197 222 D C 2.278 178.610 176.300 0.054 0.000 0.987 222 D CA 0.504 54.538 54.000 0.056 0.000 0.829 222 D CB -0.243 40.633 40.800 0.126 0.000 0.961 222 D HN 0.096 nan 8.370 nan 0.000 0.460 223 V N 1.032 120.960 119.914 0.023 0.000 2.358 223 V HA -0.202 3.917 4.120 -0.001 0.000 0.246 223 V C 2.353 178.322 176.094 -0.207 0.000 1.047 223 V CA 1.574 63.792 62.300 -0.137 0.000 1.035 223 V CB -0.438 31.301 31.823 -0.139 0.000 0.658 223 V HN 0.123 nan 8.190 nan 0.000 0.452 224 E N -0.302 119.808 120.200 -0.149 0.000 2.110 224 E HA -0.256 4.094 4.350 -0.001 0.000 0.193 224 E C 2.291 178.752 176.600 -0.232 0.000 0.988 224 E CA 1.309 57.609 56.400 -0.168 0.000 0.804 224 E CB -0.077 29.553 29.700 -0.117 0.000 0.745 224 E HN 0.659 nan 8.360 nan 0.000 0.458 225 E N 0.021 120.078 120.200 -0.238 0.000 2.077 225 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 225 E C 1.903 178.086 176.600 -0.696 0.000 0.989 225 E CA 1.048 57.213 56.400 -0.392 0.000 0.800 225 E CB -0.040 29.496 29.700 -0.273 0.000 0.746 225 E HN 0.251 nan 8.360 nan 0.000 0.452 226 A N 0.965 123.522 122.820 -0.437 0.000 1.968 226 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 226 A C 2.089 179.495 177.584 -0.296 0.000 1.169 226 A CA 0.793 52.626 52.037 -0.339 0.000 0.638 226 A CB -0.265 18.691 19.000 -0.072 0.000 0.812 226 A HN 0.133 nan 8.150 nan 0.000 0.446 227 R N -0.809 119.509 120.500 -0.304 0.000 2.115 227 R HA -0.050 4.289 4.340 -0.001 0.000 0.230 227 R C 2.388 178.576 176.300 -0.187 0.000 1.111 227 R CA 1.092 57.059 56.100 -0.222 0.000 0.976 227 R CB -0.276 29.900 30.300 -0.207 0.000 0.870 227 R HN 0.470 nan 8.270 nan 0.000 0.445 228 R N 0.178 120.520 120.500 -0.264 0.000 2.083 228 R HA -0.168 4.171 4.340 -0.001 0.000 0.237 228 R C 2.005 178.237 176.300 -0.114 0.000 1.137 228 R CA 1.724 57.696 56.100 -0.214 0.000 0.951 228 R CB -0.275 29.851 30.300 -0.291 0.000 0.851 228 R HN 0.353 nan 8.270 nan 0.000 0.434 229 Y N 0.354 120.601 120.300 -0.088 0.000 2.128 229 Y HA -0.259 4.291 4.550 -0.001 0.000 0.284 229 Y C 2.358 178.209 175.900 -0.080 0.000 1.154 229 Y CA 0.723 58.766 58.100 -0.096 0.000 1.149 229 Y CB -0.190 38.208 38.460 -0.104 0.000 0.976 229 Y HN 0.070 nan 8.280 nan 0.000 0.505 230 L N -0.438 120.833 121.223 0.081 0.000 2.156 230 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 230 L C 2.600 179.466 176.870 -0.006 0.000 1.095 230 L CA 0.959 55.812 54.840 0.022 0.000 0.770 230 L CB -0.414 41.638 42.059 -0.011 0.000 0.914 230 L HN 0.144 nan 8.230 nan 0.000 0.439 231 R N 0.307 120.793 120.500 -0.024 0.000 2.075 231 R HA -0.171 4.169 4.340 -0.001 0.000 0.232 231 R C 2.507 178.799 176.300 -0.013 0.000 1.126 231 R CA 1.306 57.389 56.100 -0.028 0.000 0.963 231 R CB -0.107 30.167 30.300 -0.043 0.000 0.858 231 R HN 0.166 nan 8.270 nan 0.000 0.435 232 R N -0.137 120.362 120.500 -0.002 0.000 2.096 232 R HA -0.114 4.226 4.340 -0.001 0.000 0.235 232 R C 1.995 178.294 176.300 -0.002 0.000 1.127 232 R CA 1.530 57.632 56.100 0.004 0.000 0.968 232 R CB -0.242 30.070 30.300 0.019 0.000 0.861 232 R HN 0.288 nan 8.270 nan 0.000 0.440 233 A N 0.473 123.292 122.820 -0.002 0.000 1.933 233 A HA -0.070 4.249 4.320 -0.001 0.000 0.218 233 A C 2.271 179.851 177.584 -0.007 0.000 1.175 233 A CA 1.577 53.607 52.037 -0.011 0.000 0.628 233 A CB -0.574 18.419 19.000 -0.011 0.000 0.814 233 A HN 0.525 nan 8.150 nan 0.000 0.444 234 A N -0.551 122.265 122.820 -0.006 0.000 1.968 234 A HA 0.061 4.380 4.320 -0.001 0.000 0.217 234 A C 0.872 178.454 177.584 -0.004 0.000 1.169 234 A CA 0.551 52.584 52.037 -0.006 0.000 0.638 234 A CB -0.136 18.857 19.000 -0.012 0.000 0.812 234 A HN 0.422 nan 8.150 nan 0.000 0.446 235 E N 0.494 120.692 120.200 -0.004 0.000 2.301 235 E HA 0.294 4.643 4.350 -0.001 0.000 0.275 235 E C -0.426 176.177 176.600 0.004 0.000 1.030 235 E CA -0.467 55.932 56.400 -0.002 0.000 0.852 235 E CB 1.049 30.747 29.700 -0.004 0.000 1.060 235 E HN 0.267 nan 8.360 nan 0.000 0.401 236 K N 3.978 124.382 120.400 0.007 0.000 2.339 236 K HA 0.148 4.467 4.320 -0.001 0.000 0.286 236 K C -2.157 174.452 176.600 0.015 0.000 1.050 236 K CA -1.215 55.080 56.287 0.014 0.000 0.956 236 K CB 0.174 32.683 32.500 0.016 0.000 0.990 236 K HN 0.184 nan 8.250 nan 0.000 0.475 237 P HA 0.095 nan 4.420 nan 0.000 0.271 237 P C -1.128 176.184 177.300 0.021 0.000 1.216 237 P CA -0.422 62.691 63.100 0.021 0.000 0.771 237 P CB 1.150 32.867 31.700 0.029 0.000 0.864 238 A N 3.575 126.403 122.820 0.013 0.000 2.404 238 A HA 0.326 4.645 4.320 -0.001 0.000 0.273 238 A C 0.249 177.838 177.584 0.009 0.000 1.144 238 A CA -0.118 51.925 52.037 0.010 0.000 0.806 238 A CB -0.515 18.487 19.000 0.004 0.000 1.080 238 A HN 0.626 nan 8.150 nan 0.000 0.509 239 K N 1.385 121.789 120.400 0.006 0.000 4.657 239 K HA -0.077 4.243 4.320 -0.001 0.000 0.907 239 K C -0.963 175.644 176.600 0.011 0.000 1.527 239 K CA 0.055 56.339 56.287 -0.005 0.000 1.438 239 K CB -1.169 31.325 32.500 -0.010 0.000 2.735 239 K HN 0.732 nan 8.250 nan 0.000 0.233 240 L N 5.036 126.268 121.223 0.015 0.000 2.380 240 L HA 0.157 4.496 4.340 -0.001 0.000 0.273 240 L C 1.881 178.759 176.870 0.013 0.000 1.138 240 L CA -0.516 54.362 54.840 0.063 0.000 0.832 240 L CB 0.488 42.651 42.059 0.174 0.000 1.124 240 L HN 0.577 nan 8.230 nan 0.000 0.454 241 L N 2.448 123.716 121.223 0.074 0.000 2.465 241 L HA -0.191 4.149 4.340 -0.001 0.000 0.224 241 L C 2.125 179.033 176.870 0.063 0.000 1.145 241 L CA 0.795 55.666 54.840 0.051 0.000 0.834 241 L CB -0.449 41.656 42.059 0.077 0.000 0.944 241 L HN 0.746 nan 8.230 nan 0.000 0.451 242 Y N 0.125 120.451 120.300 0.043 0.000 2.314 242 Y HA -0.105 4.445 4.550 -0.001 0.000 0.293 242 Y C 2.068 177.990 175.900 0.036 0.000 1.129 242 Y CA 0.706 58.836 58.100 0.050 0.000 1.201 242 Y CB -0.456 38.041 38.460 0.062 0.000 0.999 242 Y HN 0.090 nan 8.280 nan 0.000 0.541 243 E N 1.103 120.782 120.200 -0.868 0.000 1.998 243 E HA -0.188 4.161 4.350 -0.001 0.000 0.196 243 E C 1.360 177.800 176.600 -0.266 0.000 1.003 243 E CA 1.320 57.297 56.400 -0.705 0.000 0.829 243 E CB -0.323 29.008 29.700 -0.615 0.000 0.777 243 E HN 0.607 nan 8.360 nan 0.000 0.460 244 E N 1.480 121.566 120.200 -0.190 0.000 2.975 244 E HA 0.156 4.505 4.350 -0.001 0.000 0.301 244 E C -0.561 175.993 176.600 -0.077 0.000 1.554 244 E CA -0.053 56.283 56.400 -0.107 0.000 1.716 244 E CB 0.065 29.714 29.700 -0.085 0.000 1.365 244 E HN 0.167 nan 8.360 nan 0.000 0.469 245 A N 0.000 122.782 122.820 -0.064 0.000 2.254 245 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 245 A CA 0.000 52.010 52.037 -0.045 0.000 0.836 245 A CB 0.000 19.002 19.000 0.003 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486