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 2nvl_1_J DATA FIRST_RESID 4 DATA SEQUENCE SIPLIGERFP EMEVTTDHGV IKLPDHYVSQ GKWFVLFSHP ADFTPVXTTE DATA SEQUENCE FVSFARRYED FQRLGVDLIG LSVDSVFSHI KWKEWIERHI GVRIPFPIIA DATA SEQUENCE DPQGTVARRL GLLHAESATH 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 0.000 174.598 174.600 -0.004 0.000 1.055 4 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 4 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 5 I N 0.628 121.209 120.570 0.019 0.000 2.797 5 I HA 0.700 4.870 4.170 -0.000 0.000 0.310 5 I C -2.097 174.084 176.117 0.108 0.000 0.990 5 I CA -2.493 58.875 61.300 0.112 0.000 1.228 5 I CB -0.181 37.925 38.000 0.177 0.000 1.406 5 I HN 0.193 nan 8.210 nan 0.000 0.534 6 P HA 0.350 nan 4.420 nan 0.000 0.272 6 P C -1.096 176.293 177.300 0.148 0.000 1.254 6 P CA -0.194 62.973 63.100 0.112 0.000 0.795 6 P CB 0.457 32.216 31.700 0.099 0.000 1.022 7 L N 0.036 121.323 121.223 0.107 0.000 2.401 7 L HA 0.464 4.804 4.340 -0.000 0.000 0.266 7 L C 0.110 177.033 176.870 0.089 0.000 0.991 7 L CA -1.086 53.810 54.840 0.094 0.000 0.818 7 L CB 1.434 43.528 42.059 0.058 0.000 1.321 7 L HN 0.254 nan 8.230 nan 0.000 0.413 8 I N 2.407 123.025 120.570 0.080 0.000 2.826 8 I HA -0.014 4.156 4.170 -0.000 0.000 0.295 8 I C 1.338 177.479 176.117 0.039 0.000 1.213 8 I CA 1.649 62.983 61.300 0.057 0.000 1.436 8 I CB 0.190 38.216 38.000 0.043 0.000 1.348 8 I HN 1.018 nan 8.210 nan 0.000 0.570 9 G N 4.235 113.051 108.800 0.028 0.000 2.254 9 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.225 9 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.225 9 G C 0.112 175.023 174.900 0.017 0.000 1.003 9 G CA -0.462 44.647 45.100 0.015 0.000 0.622 9 G HN 0.612 nan 8.290 nan 0.000 0.507 10 E N 0.656 120.875 120.200 0.032 0.000 2.313 10 E HA 0.500 4.850 4.350 -0.000 0.000 0.272 10 E C 0.454 177.080 176.600 0.044 0.000 1.038 10 E CA -0.821 55.598 56.400 0.032 0.000 0.863 10 E CB 1.283 31.001 29.700 0.031 0.000 1.060 10 E HN 0.331 nan 8.360 nan 0.000 0.402 11 R N 1.856 122.381 120.500 0.041 0.000 2.590 11 R HA 0.037 4.377 4.340 -0.000 0.000 0.274 11 R C -0.543 175.822 176.300 0.108 0.000 1.061 11 R CA -0.236 55.906 56.100 0.071 0.000 1.081 11 R CB 0.281 30.617 30.300 0.060 0.000 0.984 11 R HN 0.428 nan 8.270 nan 0.000 0.448 12 F N 6.556 126.520 119.950 0.023 0.000 2.608 12 F HA 0.131 4.658 4.527 -0.000 0.000 0.380 12 F C -1.696 174.131 175.800 0.045 0.000 1.083 12 F CA -1.508 56.519 58.000 0.044 0.000 1.266 12 F CB 0.484 39.550 39.000 0.110 0.000 1.076 12 F HN 0.514 nan 8.300 nan 0.000 0.574 13 P HA -0.027 nan 4.420 nan 0.000 0.262 13 P C -0.932 176.318 177.300 -0.085 0.000 1.199 13 P CA 0.089 63.035 63.100 -0.257 0.000 0.763 13 P CB 0.469 31.945 31.700 -0.373 0.000 0.790 14 E N 4.352 124.562 120.200 0.017 0.000 2.452 14 E HA 0.270 4.620 4.350 -0.000 0.000 0.261 14 E C -0.108 176.513 176.600 0.035 0.000 0.987 14 E CA 0.498 56.938 56.400 0.067 0.000 0.926 14 E CB 0.017 29.743 29.700 0.045 0.000 0.934 14 E HN 0.431 nan 8.360 nan 0.000 0.452 15 M N 1.108 120.743 119.600 0.059 0.000 2.724 15 M HA 0.392 4.872 4.480 -0.000 0.000 0.280 15 M C -1.421 174.896 176.300 0.027 0.000 1.090 15 M CA -0.776 54.544 55.300 0.033 0.000 0.838 15 M CB 1.532 34.149 32.600 0.029 0.000 1.729 15 M HN 0.212 nan 8.290 nan 0.000 0.530 16 E N 1.966 122.168 120.200 0.003 0.000 2.179 16 E HA 0.736 5.086 4.350 -0.000 0.000 0.275 16 E C -1.123 175.466 176.600 -0.019 0.000 0.945 16 E CA -0.792 55.598 56.400 -0.017 0.000 0.792 16 E CB 2.925 32.612 29.700 -0.022 0.000 1.125 16 E HN 0.637 nan 8.360 nan 0.000 0.397 17 V N -0.267 119.625 119.914 -0.037 0.000 3.040 17 V HA 0.612 4.732 4.120 -0.000 0.000 0.312 17 V C -0.273 175.787 176.094 -0.056 0.000 1.115 17 V CA -0.834 61.446 62.300 -0.033 0.000 0.998 17 V CB 1.950 33.762 31.823 -0.019 0.000 1.042 17 V HN 0.521 nan 8.190 nan 0.000 0.433 18 T N 2.796 117.323 114.554 -0.045 0.000 2.795 18 T HA 0.727 5.077 4.350 -0.000 0.000 0.282 18 T C 0.159 174.830 174.700 -0.047 0.000 0.980 18 T CA 0.111 62.177 62.100 -0.057 0.000 1.012 18 T CB 1.223 70.054 68.868 -0.062 0.000 0.936 18 T HN 1.298 nan 8.240 nan 0.000 0.457 19 T N -1.358 113.162 114.554 -0.057 0.000 2.888 19 T HA 0.409 4.758 4.350 -0.000 0.000 0.288 19 T C 0.531 175.220 174.700 -0.017 0.000 1.063 19 T CA -0.843 61.235 62.100 -0.036 0.000 1.010 19 T CB 1.431 70.241 68.868 -0.097 0.000 1.214 19 T HN 0.417 nan 8.240 nan 0.000 0.533 20 D N -1.194 119.218 120.400 0.019 0.000 2.378 20 D HA -0.064 4.576 4.640 -0.000 0.000 0.227 20 D C 1.023 177.430 176.300 0.179 0.000 1.012 20 D CA 0.834 54.870 54.000 0.060 0.000 0.905 20 D CB -0.658 40.196 40.800 0.090 0.000 0.895 20 D HN 0.842 nan 8.370 nan 0.000 0.532 21 H N -0.903 118.124 119.070 -0.072 0.000 2.586 21 H HA 0.450 5.006 4.556 -0.000 0.000 0.273 21 H C 0.867 176.147 175.328 -0.081 0.000 0.997 21 H CA -0.215 55.790 56.048 -0.072 0.000 1.177 21 H CB 0.909 30.630 29.762 -0.069 0.000 1.471 21 H HN 0.285 nan 8.280 nan 0.000 0.538 22 G N 0.500 109.315 108.800 0.025 0.000 2.354 22 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.582 22 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.582 22 G C -1.363 173.492 174.900 -0.075 0.000 1.316 22 G CA -0.864 44.216 45.100 -0.033 0.000 0.995 22 G HN 0.032 nan 8.290 nan 0.000 0.573 23 V N 1.067 120.929 119.914 -0.085 0.000 2.498 23 V HA 0.670 4.790 4.120 -0.000 0.000 0.279 23 V C 0.911 176.910 176.094 -0.158 0.000 1.048 23 V CA 0.319 62.558 62.300 -0.101 0.000 0.967 23 V CB 0.756 32.537 31.823 -0.070 0.000 0.988 23 V HN 1.093 nan 8.190 nan 0.000 0.473 24 I N 1.358 121.810 120.570 -0.196 0.000 2.894 24 I HA 0.753 4.923 4.170 -0.000 0.000 0.302 24 I C -0.871 175.136 176.117 -0.183 0.000 1.188 24 I CA -1.337 59.789 61.300 -0.291 0.000 1.014 24 I CB 2.297 39.928 38.000 -0.614 0.000 1.242 24 I HN 0.380 nan 8.210 nan 0.000 0.430 25 K N 4.455 124.771 120.400 -0.141 0.000 2.201 25 K HA 0.657 4.977 4.320 -0.000 0.000 0.278 25 K C -1.450 175.116 176.600 -0.057 0.000 1.027 25 K CA -0.279 55.972 56.287 -0.061 0.000 0.909 25 K CB 1.097 33.583 32.500 -0.024 0.000 1.062 25 K HN 0.707 nan 8.250 nan 0.000 0.465 26 L N 6.870 128.099 121.223 0.010 0.000 2.334 26 L HA 0.489 4.829 4.340 -0.000 0.000 0.276 26 L C -1.575 175.427 176.870 0.221 0.000 1.014 26 L CA -2.097 52.780 54.840 0.062 0.000 0.815 26 L CB 2.114 44.260 42.059 0.145 0.000 1.268 26 L HN 0.667 nan 8.230 nan 0.000 0.428 27 P HA 0.020 nan 4.420 nan 0.000 0.249 27 P C 0.258 177.631 177.300 0.121 0.000 1.229 27 P CA 0.225 63.453 63.100 0.214 0.000 0.788 27 P CB 0.392 32.341 31.700 0.415 0.000 1.072 28 D N -0.030 120.416 120.400 0.076 0.000 2.149 28 D HA -0.233 4.407 4.640 -0.000 0.000 0.194 28 D C 1.869 178.156 176.300 -0.021 0.000 1.001 28 D CA 1.440 55.461 54.000 0.036 0.000 0.849 28 D CB -1.077 39.737 40.800 0.024 0.000 0.939 28 D HN 0.355 nan 8.370 nan 0.000 0.449 29 H N -1.295 117.641 119.070 -0.222 0.000 2.422 29 H HA -0.146 4.409 4.556 -0.000 0.000 0.298 29 H C 1.426 176.489 175.328 -0.442 0.000 1.098 29 H CA 1.643 57.455 56.048 -0.395 0.000 1.315 29 H CB -0.118 29.285 29.762 -0.598 0.000 1.382 29 H HN 0.314 nan 8.280 nan 0.000 0.523 30 Y N -1.576 118.631 120.300 -0.155 0.000 2.343 30 Y HA -0.002 4.547 4.550 -0.000 0.000 0.294 30 Y C 2.665 178.551 175.900 -0.024 0.000 1.122 30 Y CA 0.584 58.614 58.100 -0.116 0.000 1.173 30 Y CB -0.212 38.235 38.460 -0.021 0.000 1.077 30 Y HN 0.006 nan 8.280 nan 0.000 0.542 31 V N -0.168 119.836 119.914 0.151 0.000 2.231 31 V HA -0.384 3.736 4.120 -0.000 0.000 0.250 31 V C 2.231 178.348 176.094 0.038 0.000 1.058 31 V CA 2.423 64.778 62.300 0.092 0.000 1.022 31 V CB -1.044 30.825 31.823 0.077 0.000 0.640 31 V HN 0.390 nan 8.190 nan 0.000 0.445 32 S N -0.574 115.120 115.700 -0.009 0.000 2.402 32 S HA -0.300 4.170 4.470 -0.000 0.000 0.233 32 S C 1.746 176.323 174.600 -0.037 0.000 1.030 32 S CA 1.754 59.933 58.200 -0.034 0.000 1.003 32 S CB -0.388 62.769 63.200 -0.072 0.000 0.813 32 S HN 0.768 nan 8.310 nan 0.000 0.477 33 Q N -0.047 119.723 119.800 -0.049 0.000 2.360 33 Q HA 0.290 4.630 4.340 -0.000 0.000 0.202 33 Q C 1.237 177.264 176.000 0.045 0.000 0.915 33 Q CA 0.268 56.058 55.803 -0.022 0.000 0.943 33 Q CB 0.156 28.863 28.738 -0.053 0.000 1.064 33 Q HN 0.559 nan 8.270 nan 0.000 0.511 34 G N 1.897 110.737 108.800 0.067 0.000 2.225 34 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.267 34 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.267 34 G C -0.193 174.813 174.900 0.176 0.000 1.024 34 G CA 0.225 45.389 45.100 0.106 0.000 0.784 34 G HN 0.039 nan 8.290 nan 0.000 0.507 35 K N -0.972 119.553 120.400 0.207 0.000 2.123 35 K HA 0.497 4.817 4.320 -0.000 0.000 0.259 35 K C 0.072 176.893 176.600 0.368 0.000 0.960 35 K CA -0.880 55.586 56.287 0.298 0.000 0.872 35 K CB 1.020 33.693 32.500 0.289 0.000 1.079 35 K HN 0.171 nan 8.250 nan 0.000 0.440 36 W N 2.489 123.843 121.300 0.089 0.000 2.215 36 W HA 0.339 4.999 4.660 -0.000 0.000 0.342 36 W C 0.345 176.879 176.519 0.025 0.000 1.237 36 W CA -0.285 57.083 57.345 0.038 0.000 1.283 36 W CB 0.183 29.642 29.460 -0.001 0.000 1.131 36 W HN 0.467 nan 8.180 nan 0.000 0.606 37 F N -0.347 119.573 119.950 -0.049 0.000 2.588 37 F HA 0.783 5.310 4.527 -0.000 0.000 0.310 37 F C -1.410 174.281 175.800 -0.181 0.000 1.082 37 F CA -1.673 56.131 58.000 -0.326 0.000 0.929 37 F CB 0.754 39.198 39.000 -0.926 0.000 1.254 37 F HN -0.051 nan 8.300 nan 0.000 0.455 38 V N 4.522 124.395 119.914 -0.068 0.000 2.357 38 V HA 0.374 4.494 4.120 -0.000 0.000 0.284 38 V C -0.474 175.613 176.094 -0.012 0.000 1.018 38 V CA -0.663 61.604 62.300 -0.055 0.000 0.841 38 V CB 1.405 33.201 31.823 -0.045 0.000 0.991 38 V HN 0.890 nan 8.190 nan 0.000 0.437 39 L N 7.450 128.708 121.223 0.058 0.000 2.262 39 L HA 0.665 5.005 4.340 -0.000 0.000 0.288 39 L C -0.815 176.130 176.870 0.126 0.000 1.035 39 L CA -0.395 54.464 54.840 0.032 0.000 0.820 39 L CB 0.449 42.584 42.059 0.126 0.000 1.204 39 L HN 0.689 nan 8.230 nan 0.000 0.424 40 F N 2.601 122.499 119.950 -0.087 0.000 2.495 40 F HA 0.774 5.301 4.527 -0.000 0.000 0.327 40 F C -0.033 175.687 175.800 -0.134 0.000 1.103 40 F CA -0.819 57.117 58.000 -0.108 0.000 0.949 40 F CB 1.273 40.137 39.000 -0.227 0.000 1.142 40 F HN 0.392 nan 8.300 nan 0.000 0.457 41 S N 1.950 117.607 115.700 -0.073 0.000 2.608 41 S HA 0.588 5.058 4.470 -0.000 0.000 0.291 41 S C -1.270 173.060 174.600 -0.450 0.000 1.146 41 S CA -0.659 57.454 58.200 -0.145 0.000 1.043 41 S CB 1.034 64.287 63.200 0.089 0.000 1.037 41 S HN 0.798 nan 8.310 nan 0.000 0.520 42 H N 1.409 120.588 119.070 0.183 0.000 2.667 42 H HA 0.351 4.907 4.556 -0.000 0.000 0.353 42 H C -2.072 173.334 175.328 0.130 0.000 1.072 42 H CA -1.756 54.386 56.048 0.157 0.000 1.214 42 H CB 1.985 31.852 29.762 0.175 0.000 1.600 42 H HN 0.458 nan 8.280 nan 0.000 0.527 43 P HA -0.030 nan 4.420 nan 0.000 0.217 43 P C 0.042 177.401 177.300 0.099 0.000 1.150 43 P CA 0.961 64.149 63.100 0.147 0.000 0.832 43 P CB 0.916 32.657 31.700 0.069 0.000 0.787 44 A N -1.203 121.601 122.820 -0.028 0.000 2.599 44 A HA 0.432 4.751 4.320 -0.000 0.000 0.294 44 A C -1.494 175.838 177.584 -0.420 0.000 1.055 44 A CA -0.698 51.255 52.037 -0.140 0.000 0.683 44 A CB 0.335 19.137 19.000 -0.330 0.000 1.278 44 A HN -0.179 nan 8.150 nan 0.000 0.412 45 D N 0.021 120.111 120.400 -0.517 0.000 2.400 45 D HA 0.457 5.097 4.640 -0.000 0.000 0.238 45 D C 0.298 175.836 176.300 -1.269 0.000 1.157 45 D CA 0.794 53.972 54.000 -1.370 0.000 0.889 45 D CB -0.222 40.208 40.800 -0.617 0.000 1.199 45 D HN 0.574 nan 8.370 nan 0.000 0.436 46 F N -1.516 117.182 119.950 -2.088 0.000 3.074 46 F HA -0.252 4.275 4.527 -0.000 0.000 0.287 46 F C 0.366 175.747 175.800 -0.699 0.000 0.932 46 F CA 0.517 57.839 58.000 -1.131 0.000 0.995 46 F CB -1.891 36.673 39.000 -0.728 0.000 0.966 46 F HN 0.231 nan 8.300 nan 0.000 0.721 47 T N -2.487 111.756 114.554 -0.517 0.000 2.856 47 T HA 0.516 4.866 4.350 -0.000 0.000 0.283 47 T C -1.287 173.348 174.700 -0.108 0.000 1.008 47 T CA -1.661 60.287 62.100 -0.253 0.000 0.997 47 T CB 2.658 71.382 68.868 -0.240 0.000 0.992 47 T HN -0.172 nan 8.240 nan 0.000 0.454 48 P HA 0.016 nan 4.420 nan 0.000 0.215 48 P C 0.985 178.308 177.300 0.038 0.000 1.157 48 P CA 0.291 63.392 63.100 0.002 0.000 0.859 48 P CB -0.111 31.583 31.700 -0.011 0.000 0.786 52 T N 1.576 116.203 114.554 0.121 0.000 2.778 52 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 52 T C 1.477 176.251 174.700 0.124 0.000 1.050 52 T CA 2.055 64.225 62.100 0.116 0.000 1.137 52 T CB -0.355 68.561 68.868 0.079 0.000 0.860 52 T HN 0.525 nan 8.240 nan 0.000 0.468 53 E N -0.147 120.139 120.200 0.144 0.000 2.076 53 E HA 0.039 4.389 4.350 -0.000 0.000 0.190 53 E C 1.957 178.841 176.600 0.473 0.000 0.979 53 E CA 0.672 57.200 56.400 0.212 0.000 0.807 53 E CB -0.202 29.671 29.700 0.289 0.000 0.761 53 E HN 0.405 nan 8.360 nan 0.000 0.454 54 F N 1.046 121.141 119.950 0.242 0.000 2.095 54 F HA -0.198 4.328 4.527 -0.000 0.000 0.298 54 F C 2.380 178.332 175.800 0.254 0.000 1.104 54 F CA 0.700 58.862 58.000 0.270 0.000 1.232 54 F CB -0.991 37.950 39.000 -0.098 0.000 0.987 54 F HN -0.133 nan 8.300 nan 0.000 0.475 55 V N -1.113 119.009 119.914 0.348 0.000 2.343 55 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 55 V C 2.602 178.808 176.094 0.187 0.000 1.051 55 V CA 1.960 64.389 62.300 0.215 0.000 1.036 55 V CB -0.955 30.968 31.823 0.166 0.000 0.654 55 V HN 0.381 nan 8.190 nan 0.000 0.451 56 S N -0.776 115.009 115.700 0.141 0.000 2.368 56 S HA -0.171 4.298 4.470 -0.000 0.000 0.225 56 S C 1.862 176.458 174.600 -0.007 0.000 1.030 56 S CA 1.693 59.897 58.200 0.007 0.000 0.999 56 S CB -0.391 62.737 63.200 -0.120 0.000 0.844 56 S HN 0.533 nan 8.310 nan 0.000 0.459 57 F N 1.664 121.656 119.950 0.069 0.000 2.146 57 F HA 0.038 4.565 4.527 -0.000 0.000 0.298 57 F C 2.636 178.579 175.800 0.239 0.000 1.096 57 F CA 0.935 58.961 58.000 0.043 0.000 1.275 57 F CB -0.631 38.230 39.000 -0.232 0.000 1.008 57 F HN 0.274 nan 8.300 nan 0.000 0.480 58 A N -0.085 123.046 122.820 0.520 0.000 1.908 58 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 58 A C 2.105 179.852 177.584 0.270 0.000 1.181 58 A CA 1.648 53.897 52.037 0.353 0.000 0.627 58 A CB -0.578 18.513 19.000 0.151 0.000 0.818 58 A HN 0.176 nan 8.150 nan 0.000 0.445 59 R N -0.320 120.304 120.500 0.208 0.000 2.105 59 R HA -0.028 4.312 4.340 -0.000 0.000 0.239 59 R C 1.694 178.097 176.300 0.172 0.000 1.135 59 R CA 1.601 57.793 56.100 0.153 0.000 0.967 59 R CB -0.382 29.975 30.300 0.094 0.000 0.861 59 R HN 0.566 nan 8.270 nan 0.000 0.442 60 R N -1.162 119.467 120.500 0.216 0.000 2.426 60 R HA 0.077 4.416 4.340 -0.000 0.000 0.263 60 R C 0.871 177.389 176.300 0.363 0.000 0.961 60 R CA -0.146 56.069 56.100 0.192 0.000 1.086 60 R CB -0.020 30.336 30.300 0.093 0.000 1.186 60 R HN 0.206 nan 8.270 nan 0.000 0.537 61 Y N 1.881 122.345 120.300 0.273 0.000 2.128 61 Y HA -0.248 4.302 4.550 -0.000 0.000 0.284 61 Y C 2.016 178.057 175.900 0.237 0.000 1.154 61 Y CA 1.718 60.000 58.100 0.303 0.000 1.149 61 Y CB 0.268 38.876 38.460 0.246 0.000 0.976 61 Y HN -0.018 nan 8.280 nan 0.000 0.505 62 E N 0.174 120.444 120.200 0.116 0.000 2.150 62 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 62 E C 1.805 178.381 176.600 -0.040 0.000 0.985 62 E CA 1.254 57.647 56.400 -0.012 0.000 0.814 62 E CB -0.328 29.414 29.700 0.071 0.000 0.752 62 E HN 0.581 nan 8.360 nan 0.000 0.466 63 D N -0.047 120.334 120.400 -0.032 0.000 2.123 63 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 63 D C 1.846 177.997 176.300 -0.248 0.000 0.992 63 D CA 0.842 54.759 54.000 -0.138 0.000 0.833 63 D CB -0.445 40.216 40.800 -0.231 0.000 0.954 63 D HN 0.186 nan 8.370 nan 0.000 0.455 64 F N 0.971 120.840 119.950 -0.135 0.000 2.134 64 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 64 F C 2.624 178.319 175.800 -0.176 0.000 1.097 64 F CA 0.762 58.670 58.000 -0.154 0.000 1.264 64 F CB -0.159 38.771 39.000 -0.117 0.000 1.001 64 F HN -0.128 nan 8.300 nan 0.000 0.479 65 Q N 0.382 120.128 119.800 -0.090 0.000 2.096 65 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 65 Q C 2.287 178.252 176.000 -0.058 0.000 0.982 65 Q CA 1.242 56.975 55.803 -0.117 0.000 0.850 65 Q CB -0.588 28.031 28.738 -0.198 0.000 0.901 65 Q HN 0.391 nan 8.270 nan 0.000 0.422 66 R N 0.230 120.695 120.500 -0.059 0.000 2.105 66 R HA -0.048 4.291 4.340 -0.000 0.000 0.239 66 R C 2.197 178.468 176.300 -0.048 0.000 1.135 66 R CA 0.810 56.886 56.100 -0.040 0.000 0.967 66 R CB -0.343 29.940 30.300 -0.029 0.000 0.861 66 R HN 0.298 nan 8.270 nan 0.000 0.442 67 L N -0.327 120.850 121.223 -0.076 0.000 2.591 67 L HA 0.123 4.463 4.340 -0.000 0.000 0.228 67 L C 0.915 177.714 176.870 -0.117 0.000 1.133 67 L CA 0.437 55.205 54.840 -0.119 0.000 0.880 67 L CB -0.001 41.948 42.059 -0.184 0.000 1.033 67 L HN 0.390 nan 8.230 nan 0.000 0.450 68 G N 0.756 109.532 108.800 -0.040 0.000 2.182 68 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.248 68 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.248 68 G C -0.154 174.790 174.900 0.074 0.000 1.042 68 G CA 0.062 45.173 45.100 0.018 0.000 0.775 68 G HN 0.118 nan 8.290 nan 0.000 0.501 69 V N 0.606 120.567 119.914 0.079 0.000 2.448 69 V HA 0.513 4.633 4.120 -0.000 0.000 0.295 69 V C -0.251 175.905 176.094 0.104 0.000 1.025 69 V CA -1.126 61.267 62.300 0.155 0.000 0.859 69 V CB 1.869 33.843 31.823 0.251 0.000 0.988 69 V HN 0.259 nan 8.190 nan 0.000 0.431 70 D N 3.650 124.078 120.400 0.047 0.000 2.253 70 D HA 0.610 5.250 4.640 -0.000 0.000 0.249 70 D C -0.421 175.777 176.300 -0.169 0.000 1.049 70 D CA -0.161 53.822 54.000 -0.028 0.000 0.929 70 D CB 2.200 42.989 40.800 -0.018 0.000 1.176 70 D HN 0.290 nan 8.370 nan 0.000 0.437 71 L N 1.504 122.628 121.223 -0.165 0.000 2.334 71 L HA 0.622 4.962 4.340 -0.000 0.000 0.276 71 L C -0.222 176.474 176.870 -0.290 0.000 1.014 71 L CA -0.845 53.784 54.840 -0.351 0.000 0.815 71 L CB 2.013 43.703 42.059 -0.614 0.000 1.268 71 L HN 0.222 nan 8.230 nan 0.000 0.428 72 I N 1.196 121.508 120.570 -0.430 0.000 2.627 72 I HA 0.552 4.722 4.170 -0.000 0.000 0.288 72 I C -0.111 175.554 176.117 -0.754 0.000 1.202 72 I CA -0.155 60.916 61.300 -0.382 0.000 1.050 72 I CB 1.743 39.612 38.000 -0.217 0.000 1.264 72 I HN 0.624 nan 8.210 nan 0.000 0.429 73 G N 6.932 115.313 108.800 -0.699 0.000 2.547 73 G HA2 0.605 4.565 3.960 -0.000 0.000 0.291 73 G HA3 0.605 4.565 3.960 -0.000 0.000 0.291 73 G C -1.435 173.286 174.900 -0.299 0.000 1.211 73 G CA -0.517 44.090 45.100 -0.823 0.000 0.950 73 G HN 0.500 nan 8.290 nan 0.000 0.504 74 L N 0.107 121.301 121.223 -0.050 0.000 2.526 74 L HA 0.719 5.059 4.340 -0.000 0.000 0.263 74 L C -1.003 176.000 176.870 0.223 0.000 0.943 74 L CA -0.525 54.352 54.840 0.062 0.000 0.859 74 L CB 1.372 43.446 42.059 0.024 0.000 1.313 74 L HN 0.719 nan 8.230 nan 0.000 0.406 75 S N 3.453 119.300 115.700 0.245 0.000 2.546 75 S HA 0.659 5.129 4.470 -0.000 0.000 0.274 75 S C -0.991 173.801 174.600 0.320 0.000 1.121 75 S CA -0.424 57.967 58.200 0.318 0.000 0.887 75 S CB 1.963 65.376 63.200 0.356 0.000 1.094 75 S HN 0.410 nan 8.310 nan 0.000 0.474 76 V N 4.556 124.627 119.914 0.262 0.000 2.223 76 V HA 0.444 4.563 4.120 -0.000 0.000 0.249 76 V C -0.344 175.872 176.094 0.203 0.000 1.233 76 V CA 0.163 62.580 62.300 0.196 0.000 1.131 76 V CB -0.878 31.044 31.823 0.165 0.000 1.298 76 V HN 0.753 nan 8.190 nan 0.000 0.498 77 D N 0.756 121.271 120.400 0.192 0.000 2.683 77 D HA 0.230 4.870 4.640 -0.000 0.000 0.246 77 D C -0.275 175.938 176.300 -0.146 0.000 1.238 77 D CA -0.259 53.805 54.000 0.107 0.000 0.759 77 D CB 2.463 43.388 40.800 0.209 0.000 1.349 77 D HN 0.449 nan 8.370 nan 0.000 0.426 78 S N -0.547 115.070 115.700 -0.138 0.000 2.580 78 S HA 0.056 4.526 4.470 -0.000 0.000 0.266 78 S C 1.350 175.602 174.600 -0.580 0.000 1.354 78 S CA -0.428 57.633 58.200 -0.231 0.000 1.008 78 S CB 1.270 64.491 63.200 0.035 0.000 0.898 78 S HN 0.316 nan 8.310 nan 0.000 0.555 79 V N 1.887 121.423 119.914 -0.629 0.000 2.594 79 V HA -0.069 4.050 4.120 -0.000 0.000 0.253 79 V C 1.633 177.465 176.094 -0.436 0.000 1.069 79 V CA 1.758 63.700 62.300 -0.597 0.000 1.082 79 V CB -1.167 30.315 31.823 -0.568 0.000 0.680 79 V HN 0.839 nan 8.190 nan 0.000 0.469 80 F N 0.301 120.237 119.950 -0.023 0.000 2.146 80 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 80 F C 2.704 178.581 175.800 0.128 0.000 1.096 80 F CA 1.534 59.569 58.000 0.058 0.000 1.275 80 F CB -0.963 38.067 39.000 0.049 0.000 1.008 80 F HN 0.069 nan 8.300 nan 0.000 0.480 81 S N -0.819 115.046 115.700 0.274 0.000 2.368 81 S HA -0.210 4.260 4.470 -0.000 0.000 0.225 81 S C 1.748 176.578 174.600 0.382 0.000 1.030 81 S CA 1.352 59.757 58.200 0.341 0.000 0.999 81 S CB -0.521 62.858 63.200 0.298 0.000 0.844 81 S HN 0.358 nan 8.310 nan 0.000 0.459 82 H N 1.641 120.827 119.070 0.194 0.000 2.265 82 H HA -0.018 4.538 4.556 -0.000 0.000 0.295 82 H C 2.125 177.542 175.328 0.149 0.000 1.084 82 H CA 1.327 57.495 56.048 0.200 0.000 1.261 82 H CB -0.897 28.920 29.762 0.092 0.000 1.360 82 H HN 0.367 nan 8.280 nan 0.000 0.487 83 I N 0.416 121.137 120.570 0.252 0.000 2.264 83 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 83 I C 2.192 178.448 176.117 0.232 0.000 1.111 83 I CA 1.204 62.613 61.300 0.183 0.000 1.382 83 I CB -0.215 37.876 38.000 0.151 0.000 1.060 83 I HN 0.099 nan 8.210 nan 0.000 0.418 84 K N -0.157 120.436 120.400 0.323 0.000 2.155 84 K HA -0.186 4.134 4.320 -0.000 0.000 0.203 84 K C 1.764 178.669 176.600 0.509 0.000 1.052 84 K CA 1.047 57.591 56.287 0.429 0.000 0.948 84 K CB -0.481 32.342 32.500 0.537 0.000 0.728 84 K HN 0.430 nan 8.250 nan 0.000 0.448 85 W N 2.676 123.955 121.300 -0.034 0.000 2.379 85 W HA -0.069 4.591 4.660 -0.000 0.000 0.307 85 W C 1.686 178.197 176.519 -0.013 0.000 1.200 85 W CA 1.087 58.153 57.345 -0.466 0.000 1.297 85 W CB -0.313 28.678 29.460 -0.782 0.000 1.140 85 W HN -0.042 nan 8.180 nan 0.000 0.507 86 K N 0.016 120.442 120.400 0.042 0.000 2.103 86 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 86 K C 1.935 178.576 176.600 0.068 0.000 1.048 86 K CA 1.996 58.238 56.287 -0.074 0.000 0.930 86 K CB -0.290 32.121 32.500 -0.148 0.000 0.716 86 K HN 0.253 nan 8.250 nan 0.000 0.444 87 E N -0.407 119.897 120.200 0.172 0.000 2.047 87 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 87 E C 1.746 178.500 176.600 0.257 0.000 0.987 87 E CA 0.975 57.481 56.400 0.175 0.000 0.799 87 E CB -0.172 29.656 29.700 0.214 0.000 0.752 87 E HN 0.378 nan 8.360 nan 0.000 0.449 88 W N 1.704 123.170 121.300 0.276 0.000 2.304 88 W HA -0.256 4.403 4.660 -0.000 0.000 0.315 88 W C 1.924 178.653 176.519 0.351 0.000 1.233 88 W CA 1.776 59.375 57.345 0.423 0.000 1.261 88 W CB -0.201 29.592 29.460 0.555 0.000 1.150 88 W HN -0.022 nan 8.180 nan 0.000 0.494 89 I N -0.110 120.807 120.570 0.577 0.000 2.252 89 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 89 I C 2.443 178.599 176.117 0.065 0.000 1.102 89 I CA 1.913 63.433 61.300 0.367 0.000 1.385 89 I CB -0.782 37.349 38.000 0.218 0.000 1.064 89 I HN 0.081 nan 8.210 nan 0.000 0.414 90 E N 0.993 121.206 120.200 0.021 0.000 2.085 90 E HA -0.310 4.040 4.350 -0.000 0.000 0.194 90 E C 2.264 178.796 176.600 -0.112 0.000 0.994 90 E CA 1.416 57.788 56.400 -0.047 0.000 0.801 90 E CB 0.051 29.723 29.700 -0.048 0.000 0.743 90 E HN 0.195 nan 8.360 nan 0.000 0.453 91 R N -0.068 120.329 120.500 -0.172 0.000 2.073 91 R HA -0.096 4.244 4.340 -0.000 0.000 0.229 91 R C 1.892 177.862 176.300 -0.549 0.000 1.120 91 R CA 1.966 57.851 56.100 -0.358 0.000 0.967 91 R CB -0.391 29.660 30.300 -0.414 0.000 0.862 91 R HN 0.352 nan 8.270 nan 0.000 0.436 92 H N -1.085 117.669 119.070 -0.527 0.000 2.553 92 H HA 0.227 4.782 4.556 -0.000 0.000 0.276 92 H C 1.641 176.783 175.328 -0.310 0.000 0.979 92 H CA 1.350 57.047 56.048 -0.586 0.000 1.268 92 H CB 0.630 29.625 29.762 -1.278 0.000 1.450 92 H HN 0.217 nan 8.280 nan 0.000 0.527 93 I N -0.755 119.748 120.570 -0.112 0.000 3.939 93 I HA 0.129 4.299 4.170 -0.000 0.000 0.313 93 I C 1.438 177.551 176.117 -0.006 0.000 1.274 93 I CA 0.646 61.954 61.300 0.013 0.000 1.301 93 I CB 0.801 38.872 38.000 0.119 0.000 1.105 93 I HN 0.284 nan 8.210 nan 0.000 0.427 94 G N 1.735 110.508 108.800 -0.045 0.000 2.141 94 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.231 94 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.231 94 G C 0.061 174.946 174.900 -0.025 0.000 0.984 94 G CA -0.089 44.985 45.100 -0.043 0.000 0.660 94 G HN 0.146 nan 8.290 nan 0.000 0.525 95 V N 1.121 121.027 119.914 -0.014 0.000 2.407 95 V HA 0.523 4.643 4.120 -0.000 0.000 0.291 95 V C 0.713 176.775 176.094 -0.052 0.000 1.018 95 V CA -0.944 61.348 62.300 -0.014 0.000 0.842 95 V CB 1.600 33.437 31.823 0.024 0.000 0.996 95 V HN 0.446 nan 8.190 nan 0.000 0.426 96 R N 5.062 125.514 120.500 -0.080 0.000 2.389 96 R HA 0.360 4.700 4.340 -0.000 0.000 0.295 96 R C -0.640 175.524 176.300 -0.227 0.000 1.075 96 R CA -0.561 55.457 56.100 -0.136 0.000 1.005 96 R CB 0.528 30.754 30.300 -0.122 0.000 0.987 96 R HN 0.552 nan 8.270 nan 0.000 0.452 97 I N 8.612 128.974 120.570 -0.346 0.000 2.301 97 I HA 0.169 4.339 4.170 -0.000 0.000 0.292 97 I C -1.482 174.224 176.117 -0.684 0.000 1.046 97 I CA -2.634 58.285 61.300 -0.636 0.000 1.282 97 I CB 1.031 38.491 38.000 -0.900 0.000 1.409 97 I HN 0.614 nan 8.210 nan 0.000 0.484 98 P HA 0.030 nan 4.420 nan 0.000 0.239 98 P C 0.239 177.352 177.300 -0.312 0.000 1.188 98 P CA 0.421 63.231 63.100 -0.482 0.000 0.794 98 P CB 0.176 31.449 31.700 -0.712 0.000 0.937 99 F N 1.028 120.809 119.950 -0.282 0.000 2.370 99 F HA 0.684 5.210 4.527 -0.000 0.000 0.324 99 F C -2.410 173.074 175.800 -0.526 0.000 1.116 99 F CA -3.683 54.171 58.000 -0.243 0.000 1.123 99 F CB -1.145 37.753 39.000 -0.170 0.000 1.238 99 F HN -0.274 nan 8.300 nan 0.000 0.536 100 P HA 0.328 nan 4.420 nan 0.000 0.274 100 P C -0.784 176.304 177.300 -0.353 0.000 1.231 100 P CA -0.066 62.585 63.100 -0.748 0.000 0.790 100 P CB 1.473 32.801 31.700 -0.620 0.000 0.951 101 I N 2.437 122.822 120.570 -0.308 0.000 2.436 101 I HA 0.346 4.516 4.170 -0.000 0.000 0.289 101 I C 0.681 176.764 176.117 -0.057 0.000 1.010 101 I CA -1.172 59.991 61.300 -0.229 0.000 1.098 101 I CB 1.498 39.265 38.000 -0.388 0.000 1.266 101 I HN 0.151 nan 8.210 nan 0.000 0.434 102 I N 5.064 125.616 120.570 -0.031 0.000 2.683 102 I HA 0.147 4.317 4.170 -0.000 0.000 0.286 102 I C 0.753 177.027 176.117 0.260 0.000 1.175 102 I CA 0.228 61.565 61.300 0.061 0.000 1.429 102 I CB 0.661 38.676 38.000 0.025 0.000 1.371 102 I HN 0.645 nan 8.210 nan 0.000 0.569 103 A N 4.756 127.699 122.820 0.204 0.000 2.249 103 A HA 0.348 4.668 4.320 -0.000 0.000 0.314 103 A C -0.191 177.432 177.584 0.066 0.000 1.290 103 A CA -0.346 51.775 52.037 0.139 0.000 0.893 103 A CB 0.365 19.234 19.000 -0.217 0.000 1.165 103 A HN 0.732 nan 8.150 nan 0.000 0.530 104 D N 3.161 123.625 120.400 0.107 0.000 3.010 104 D HA 0.258 4.897 4.640 -0.000 0.000 0.347 104 D C -2.431 173.902 176.300 0.056 0.000 1.340 104 D CA -1.577 52.467 54.000 0.074 0.000 0.858 104 D CB 0.656 41.516 40.800 0.099 0.000 1.111 104 D HN 0.320 nan 8.370 nan 0.000 0.482 105 P HA 0.032 nan 4.420 nan 0.000 0.271 105 P C 0.355 177.668 177.300 0.021 0.000 1.218 105 P CA 0.335 63.451 63.100 0.027 0.000 0.780 105 P CB 1.519 33.227 31.700 0.013 0.000 0.901 106 Q N 1.203 121.012 119.800 0.016 0.000 4.249 106 Q HA -0.205 4.135 4.340 -0.000 0.000 0.219 106 Q C 0.975 176.981 176.000 0.010 0.000 1.531 106 Q CA 1.420 57.228 55.803 0.009 0.000 0.888 106 Q CB -2.102 26.641 28.738 0.009 0.000 0.746 106 Q HN 0.918 nan 8.270 nan 0.000 0.993 107 G N -0.423 108.392 108.800 0.024 0.000 2.171 107 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.238 107 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.238 107 G C 0.285 175.201 174.900 0.026 0.000 1.039 107 G CA 1.048 46.167 45.100 0.033 0.000 0.759 107 G HN 0.360 nan 8.290 nan 0.000 0.501 108 T N -0.116 114.450 114.554 0.020 0.000 2.701 108 T HA -0.077 4.273 4.350 -0.000 0.000 0.263 108 T C 2.606 177.310 174.700 0.006 0.000 1.040 108 T CA 1.720 63.825 62.100 0.009 0.000 1.147 108 T CB -0.154 68.716 68.868 0.005 0.000 0.865 108 T HN 0.317 nan 8.240 nan 0.000 0.426 109 V N 1.910 121.831 119.914 0.011 0.000 2.295 109 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 109 V C 2.939 179.036 176.094 0.005 0.000 1.049 109 V CA 1.715 64.016 62.300 0.002 0.000 1.024 109 V CB -1.294 30.542 31.823 0.021 0.000 0.648 109 V HN 0.537 nan 8.190 nan 0.000 0.447 110 A N -0.275 122.569 122.820 0.040 0.000 1.908 110 A HA -0.254 4.065 4.320 -0.000 0.000 0.218 110 A C 2.399 180.021 177.584 0.065 0.000 1.181 110 A CA 2.035 54.115 52.037 0.071 0.000 0.627 110 A CB -0.522 18.534 19.000 0.093 0.000 0.818 110 A HN 0.491 nan 8.150 nan 0.000 0.445 111 R N -1.341 119.182 120.500 0.039 0.000 2.073 111 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 111 R C 2.446 178.754 176.300 0.013 0.000 1.134 111 R CA 1.544 57.661 56.100 0.030 0.000 0.952 111 R CB -0.253 30.056 30.300 0.014 0.000 0.850 111 R HN 0.449 nan 8.270 nan 0.000 0.433 112 R N 0.845 121.338 120.500 -0.012 0.000 2.170 112 R HA -0.096 4.244 4.340 -0.000 0.000 0.242 112 R C 1.295 177.551 176.300 -0.072 0.000 1.145 112 R CA 1.406 57.477 56.100 -0.048 0.000 0.984 112 R CB -0.171 30.087 30.300 -0.071 0.000 0.869 112 R HN 0.227 nan 8.270 nan 0.000 0.455 113 L N -1.110 120.084 121.223 -0.048 0.000 2.769 113 L HA 0.330 4.669 4.340 -0.000 0.000 0.240 113 L C 0.783 177.754 176.870 0.169 0.000 1.163 113 L CA 0.194 55.007 54.840 -0.044 0.000 0.962 113 L CB 0.437 42.374 42.059 -0.204 0.000 1.258 113 L HN 0.497 nan 8.230 nan 0.000 0.513 114 G N 0.922 109.797 108.800 0.125 0.000 2.249 114 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.273 114 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.273 114 G C 0.605 175.661 174.900 0.261 0.000 1.036 114 G CA 0.296 45.484 45.100 0.147 0.000 0.824 114 G HN 0.386 nan 8.290 nan 0.000 0.504 115 L N -0.826 120.561 121.223 0.274 0.000 2.592 115 L HA 0.357 4.697 4.340 -0.000 0.000 0.227 115 L C 1.202 178.244 176.870 0.287 0.000 1.127 115 L CA 0.028 55.076 54.840 0.348 0.000 0.884 115 L CB 0.243 42.490 42.059 0.314 0.000 1.065 115 L HN 0.246 nan 8.230 nan 0.000 0.457 116 L N 0.136 121.491 121.223 0.220 0.000 2.288 116 L HA 0.234 4.574 4.340 -0.000 0.000 0.283 116 L C -0.073 176.904 176.870 0.180 0.000 1.072 116 L CA -0.379 54.562 54.840 0.170 0.000 0.862 116 L CB 0.098 42.210 42.059 0.089 0.000 1.245 116 L HN 0.112 nan 8.230 nan 0.000 0.432 117 H N 1.175 120.267 119.070 0.037 0.000 2.523 117 H HA 0.393 4.949 4.556 -0.000 0.000 0.317 117 H C 0.730 176.066 175.328 0.013 0.000 1.511 117 H CA -0.078 55.975 56.048 0.007 0.000 1.499 117 H CB 1.129 30.892 29.762 0.001 0.000 1.742 117 H HN 0.478 nan 8.280 nan 0.000 0.750 118 A N 0.016 122.916 122.820 0.134 0.000 2.278 118 A HA 0.019 4.338 4.320 -0.000 0.000 0.212 118 A C 0.945 178.570 177.584 0.069 0.000 1.213 118 A CA 0.489 52.564 52.037 0.064 0.000 0.840 118 A CB -0.570 18.444 19.000 0.024 0.000 0.866 118 A HN 0.782 nan 8.150 nan 0.000 0.489 119 E N -0.450 119.806 120.200 0.093 0.000 2.481 119 E HA 0.085 4.435 4.350 -0.000 0.000 0.198 119 E C 1.088 177.736 176.600 0.080 0.000 1.027 119 E CA 0.706 57.150 56.400 0.074 0.000 0.900 119 E CB 0.101 29.842 29.700 0.068 0.000 0.993 119 E HN 0.502 nan 8.360 nan 0.000 0.482 120 S N -0.034 115.720 115.700 0.089 0.000 4.098 120 S HA 0.539 5.009 4.470 -0.000 0.000 0.193 120 S C 1.675 176.310 174.600 0.059 0.000 1.049 120 S CA 0.213 58.471 58.200 0.097 0.000 1.034 120 S CB 0.118 63.396 63.200 0.131 0.000 1.380 120 S HN 0.557 nan 8.310 nan 0.000 0.629 121 A N 0.705 123.556 122.820 0.052 0.000 3.721 121 A HA -0.239 4.080 4.320 -0.000 0.000 0.270 121 A C 1.492 179.064 177.584 -0.019 0.000 1.036 121 A CA 2.488 54.536 52.037 0.019 0.000 1.102 121 A CB -2.782 16.225 19.000 0.011 0.000 1.100 121 A HN 1.132 nan 8.150 nan 0.000 0.887 122 T N -3.272 111.249 114.554 -0.055 0.000 3.313 122 T HA 0.315 4.665 4.350 -0.000 0.000 0.266 122 T C 0.446 174.951 174.700 -0.325 0.000 0.987 122 T CA 0.559 62.528 62.100 -0.218 0.000 1.086 122 T CB 0.083 68.749 68.868 -0.338 0.000 1.159 122 T HN 0.633 nan 8.240 nan 0.000 0.450 123 H N 1.751 120.853 119.070 0.053 0.000 2.476 123 H HA 0.457 5.012 4.556 -0.000 0.000 0.328 123 H C -0.243 175.133 175.328 0.080 0.000 1.073 123 H CA -0.476 55.610 56.048 0.063 0.000 1.229 123 H CB 1.185 30.977 29.762 0.049 0.000 1.432 123 H HN 0.058 nan 8.280 nan 0.000 0.477 124 T N 3.392 118.066 114.554 0.200 0.000 2.905 124 T HA 0.023 4.373 4.350 -0.000 0.000 0.299 124 T C 0.871 175.665 174.700 0.156 0.000 1.024 124 T CA -0.322 61.882 62.100 0.172 0.000 1.151 124 T CB -0.091 68.880 68.868 0.171 0.000 0.987 124 T HN 0.276 nan 8.240 nan 0.000 0.535 125 V N 5.702 125.697 119.914 0.135 0.000 3.239 125 V HA -0.047 4.073 4.120 -0.000 0.000 0.297 125 V C 1.106 177.255 176.094 0.091 0.000 1.206 125 V CA 0.001 62.341 62.300 0.067 0.000 1.325 125 V CB -0.278 31.487 31.823 -0.096 0.000 0.981 125 V HN 0.881 nan 8.190 nan 0.000 0.513 126 R N 2.192 122.740 120.500 0.080 0.000 2.325 126 R HA 0.544 4.884 4.340 -0.000 0.000 0.323 126 R C 0.152 176.489 176.300 0.061 0.000 1.177 126 R CA 0.047 56.186 56.100 0.065 0.000 1.018 126 R CB -0.083 30.254 30.300 0.062 0.000 1.070 126 R HN 0.821 nan 8.270 nan 0.000 0.495 127 G N 1.389 110.217 108.800 0.046 0.000 2.417 127 G HA2 0.531 4.491 3.960 -0.000 0.000 0.334 127 G HA3 0.531 4.491 3.960 -0.000 0.000 0.334 127 G C -1.050 173.768 174.900 -0.136 0.000 1.150 127 G CA -0.737 44.282 45.100 -0.133 0.000 0.923 127 G HN 0.327 nan 8.290 nan 0.000 0.485 128 V N 0.973 120.640 119.914 -0.411 0.000 2.638 128 V HA 0.517 4.637 4.120 -0.000 0.000 0.306 128 V C -1.270 174.562 176.094 -0.437 0.000 1.052 128 V CA -0.666 61.528 62.300 -0.177 0.000 0.885 128 V CB 1.481 33.258 31.823 -0.076 0.000 0.999 128 V HN 0.583 nan 8.190 nan 0.000 0.424 129 F N 4.586 124.518 119.950 -0.031 0.000 2.449 129 F HA 0.631 5.158 4.527 -0.000 0.000 0.342 129 F C 0.081 175.818 175.800 -0.105 0.000 1.127 129 F CA -0.700 57.284 58.000 -0.027 0.000 0.975 129 F CB 1.460 40.517 39.000 0.096 0.000 1.146 129 F HN 0.225 nan 8.300 nan 0.000 0.444 130 I N 4.396 124.987 120.570 0.035 0.000 2.321 130 I HA 0.492 4.662 4.170 -0.000 0.000 0.291 130 I C -0.819 175.223 176.117 -0.125 0.000 0.998 130 I CA -0.785 60.511 61.300 -0.007 0.000 1.227 130 I CB 1.312 39.379 38.000 0.111 0.000 1.368 130 I HN 0.221 nan 8.210 nan 0.000 0.466 131 V N 5.105 124.789 119.914 -0.384 0.000 2.588 131 V HA 0.281 4.400 4.120 -0.000 0.000 0.304 131 V C -0.438 175.241 176.094 -0.691 0.000 1.042 131 V CA -0.809 61.114 62.300 -0.629 0.000 0.877 131 V CB 1.966 32.993 31.823 -1.328 0.000 0.996 131 V HN 0.788 nan 8.190 nan 0.000 0.425 132 D N 3.993 123.843 120.400 -0.916 0.000 2.451 132 D HA 0.418 5.058 4.640 -0.000 0.000 0.259 132 D C 1.125 176.875 176.300 -0.917 0.000 1.201 132 D CA -0.107 52.862 54.000 -1.719 0.000 1.028 132 D CB 1.503 41.245 40.800 -1.763 0.000 1.095 132 D HN 0.516 nan 8.370 nan 0.000 0.539 133 A N -0.266 122.042 122.820 -0.852 0.000 2.216 133 A HA -0.103 4.217 4.320 -0.000 0.000 0.214 133 A C 1.794 179.304 177.584 -0.122 0.000 1.160 133 A CA 0.719 52.631 52.037 -0.208 0.000 0.725 133 A CB -0.564 18.458 19.000 0.037 0.000 0.784 133 A HN 0.531 nan 8.150 nan 0.000 0.472 134 R N -1.430 118.955 120.500 -0.193 0.000 2.359 134 R HA 0.263 4.603 4.340 -0.000 0.000 0.231 134 R C 1.112 177.379 176.300 -0.055 0.000 0.913 134 R CA 0.467 56.513 56.100 -0.089 0.000 1.075 134 R CB 0.113 30.364 30.300 -0.082 0.000 1.087 134 R HN 0.582 nan 8.270 nan 0.000 0.515 135 G N 0.870 109.627 108.800 -0.071 0.000 2.136 135 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.242 135 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.242 135 G C 0.026 174.931 174.900 0.008 0.000 0.989 135 G CA -0.044 45.075 45.100 0.031 0.000 0.682 135 G HN 0.139 nan 8.290 nan 0.000 0.522 136 V N 1.680 121.529 119.914 -0.108 0.000 2.427 136 V HA 0.503 4.623 4.120 -0.000 0.000 0.286 136 V C 1.081 177.107 176.094 -0.114 0.000 1.034 136 V CA -0.848 61.407 62.300 -0.074 0.000 0.893 136 V CB 1.689 33.458 31.823 -0.089 0.000 0.982 136 V HN 0.309 nan 8.190 nan 0.000 0.452 137 I N 5.897 126.467 120.570 0.000 0.000 2.517 137 I HA 0.222 4.392 4.170 -0.000 0.000 0.285 137 I C 1.148 177.264 176.117 -0.002 0.000 1.106 137 I CA -0.055 61.267 61.300 0.037 0.000 1.402 137 I CB 0.534 38.636 38.000 0.171 0.000 1.399 137 I HN 0.618 nan 8.210 nan 0.000 0.535 138 R N 3.208 123.694 120.500 -0.022 0.000 2.287 138 R HA 0.284 4.624 4.340 -0.000 0.000 0.197 138 R C -0.137 176.184 176.300 0.035 0.000 0.900 138 R CA 0.419 56.518 56.100 -0.000 0.000 1.052 138 R CB 0.548 30.849 30.300 0.001 0.000 1.117 138 R HN 0.543 nan 8.270 nan 0.000 0.568 139 T N 0.889 115.460 114.554 0.028 0.000 3.097 139 T HA 0.539 4.889 4.350 -0.000 0.000 0.332 139 T C -0.781 173.874 174.700 -0.075 0.000 1.269 139 T CA -0.512 61.590 62.100 0.004 0.000 1.076 139 T CB 2.453 71.339 68.868 0.030 0.000 1.209 139 T HN -0.133 nan 8.240 nan 0.000 0.474 140 M N 3.248 122.762 119.600 -0.143 0.000 2.395 140 M HA 0.627 5.107 4.480 -0.000 0.000 0.307 140 M C -1.435 174.643 176.300 -0.370 0.000 1.091 140 M CA -0.703 54.359 55.300 -0.397 0.000 0.919 140 M CB 2.137 34.502 32.600 -0.391 0.000 1.662 140 M HN 0.309 nan 8.290 nan 0.000 0.440 141 L N 2.777 123.674 121.223 -0.543 0.000 2.386 141 L HA 0.581 4.920 4.340 -0.000 0.000 0.271 141 L C -1.654 174.896 176.870 -0.534 0.000 0.993 141 L CA -0.767 53.892 54.840 -0.301 0.000 0.819 141 L CB 1.655 43.722 42.059 0.014 0.000 1.294 141 L HN 0.605 nan 8.230 nan 0.000 0.414 142 Y N 1.731 122.053 120.300 0.036 0.000 2.447 142 Y HA 0.466 5.015 4.550 -0.000 0.000 0.325 142 Y C -0.551 175.367 175.900 0.030 0.000 0.976 142 Y CA -0.683 57.422 58.100 0.007 0.000 1.280 142 Y CB 0.875 39.271 38.460 -0.106 0.000 1.104 142 Y HN 0.311 nan 8.280 nan 0.000 0.486 143 Y N 4.630 124.944 120.300 0.023 0.000 2.354 143 Y HA 0.409 4.959 4.550 -0.000 0.000 0.322 143 Y C -1.865 174.047 175.900 0.020 0.000 1.253 143 Y CA -2.603 55.508 58.100 0.019 0.000 1.272 143 Y CB 0.691 39.154 38.460 0.005 0.000 1.255 143 Y HN 0.354 nan 8.280 nan 0.000 0.500 144 P HA 0.126 nan 4.420 nan 0.000 0.279 144 P C 0.103 177.470 177.300 0.111 0.000 1.276 144 P CA -0.344 62.809 63.100 0.089 0.000 0.801 144 P CB 0.943 32.673 31.700 0.050 0.000 1.127 145 M N -0.403 119.245 119.600 0.079 0.000 2.319 145 M HA -0.052 4.428 4.480 -0.000 0.000 0.265 145 M C 1.445 177.785 176.300 0.066 0.000 1.068 145 M CA 1.533 56.878 55.300 0.074 0.000 1.118 145 M CB -1.002 31.633 32.600 0.057 0.000 1.395 145 M HN 0.180 nan 8.290 nan 0.000 0.435 146 E N 1.770 122.005 120.200 0.058 0.000 2.511 146 E HA 0.054 4.404 4.350 -0.000 0.000 0.196 146 E C 0.259 176.897 176.600 0.063 0.000 1.066 146 E CA 0.327 56.755 56.400 0.047 0.000 0.871 146 E CB -0.044 29.677 29.700 0.035 0.000 0.863 146 E HN 0.596 nan 8.360 nan 0.000 0.520 147 L N 1.229 122.511 121.223 0.099 0.000 2.406 147 L HA 0.504 4.844 4.340 -0.000 0.000 0.270 147 L C -0.134 176.829 176.870 0.155 0.000 0.982 147 L CA -0.609 54.311 54.840 0.134 0.000 0.843 147 L CB 1.643 43.803 42.059 0.168 0.000 1.225 147 L HN 0.038 nan 8.230 nan 0.000 0.412 148 G N 4.123 112.975 108.800 0.086 0.000 2.527 148 G HA2 0.318 4.278 3.960 -0.000 0.000 0.248 148 G HA3 0.318 4.278 3.960 -0.000 0.000 0.248 148 G C -0.030 174.826 174.900 -0.074 0.000 1.231 148 G CA -0.437 44.672 45.100 0.014 0.000 0.838 148 G HN 0.689 nan 8.290 nan 0.000 0.570 149 R N -0.655 119.671 120.500 -0.290 0.000 2.726 149 R HA 0.333 4.673 4.340 -0.000 0.000 0.272 149 R C -0.581 175.528 176.300 -0.318 0.000 1.097 149 R CA -0.588 55.164 56.100 -0.580 0.000 1.198 149 R CB 0.602 30.545 30.300 -0.595 0.000 1.114 149 R HN 0.320 nan 8.270 nan 0.000 0.550 150 L N 1.964 123.011 121.223 -0.293 0.000 2.384 150 L HA 0.187 4.527 4.340 -0.000 0.000 0.261 150 L C 0.252 176.981 176.870 -0.234 0.000 1.024 150 L CA -0.007 54.727 54.840 -0.177 0.000 0.899 150 L CB 1.653 43.685 42.059 -0.047 0.000 1.243 150 L HN 0.489 nan 8.230 nan 0.000 0.449 151 V N 2.898 122.603 119.914 -0.348 0.000 2.626 151 V HA -0.140 3.980 4.120 -0.000 0.000 0.252 151 V C 1.582 177.509 176.094 -0.278 0.000 1.067 151 V CA 1.655 63.674 62.300 -0.469 0.000 1.081 151 V CB -0.528 30.832 31.823 -0.772 0.000 0.686 151 V HN 0.732 nan 8.190 nan 0.000 0.468 152 D N 0.056 120.321 120.400 -0.225 0.000 2.178 152 D HA -0.185 4.455 4.640 -0.000 0.000 0.201 152 D C 2.167 178.379 176.300 -0.147 0.000 0.980 152 D CA 1.354 55.231 54.000 -0.205 0.000 0.842 152 D CB 0.002 40.746 40.800 -0.092 0.000 0.948 152 D HN 0.504 nan 8.370 nan 0.000 0.472 153 E N 1.170 121.319 120.200 -0.085 0.000 2.153 153 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 153 E C 2.079 178.660 176.600 -0.031 0.000 0.988 153 E CA 0.660 57.045 56.400 -0.024 0.000 0.811 153 E CB -0.357 29.352 29.700 0.014 0.000 0.746 153 E HN 0.326 nan 8.360 nan 0.000 0.466 154 I N -0.006 120.531 120.570 -0.056 0.000 2.315 154 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 154 I C 2.309 178.399 176.117 -0.045 0.000 1.117 154 I CA 0.715 62.025 61.300 0.017 0.000 1.404 154 I CB -0.288 37.788 38.000 0.127 0.000 1.071 154 I HN 0.133 nan 8.210 nan 0.000 0.419 155 L N 0.422 121.461 121.223 -0.307 0.000 2.046 155 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 155 L C 2.851 179.509 176.870 -0.354 0.000 1.077 155 L CA 1.382 55.802 54.840 -0.699 0.000 0.747 155 L CB -0.520 40.657 42.059 -1.471 0.000 0.896 155 L HN 0.214 nan 8.230 nan 0.000 0.432 156 R N 0.436 120.863 120.500 -0.123 0.000 2.081 156 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 156 R C 2.288 178.656 176.300 0.114 0.000 1.131 156 R CA 1.498 57.706 56.100 0.181 0.000 0.960 156 R CB -0.242 30.173 30.300 0.192 0.000 0.856 156 R HN 0.313 nan 8.270 nan 0.000 0.436 157 I N 0.596 121.196 120.570 0.049 0.000 2.142 157 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 157 I C 2.432 178.557 176.117 0.012 0.000 1.078 157 I CA 1.437 62.767 61.300 0.050 0.000 1.343 157 I CB -0.282 37.753 38.000 0.060 0.000 1.046 157 I HN 0.131 nan 8.210 nan 0.000 0.405 158 V N -0.611 119.279 119.914 -0.041 0.000 2.427 158 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 158 V C 2.509 178.431 176.094 -0.286 0.000 1.051 158 V CA 1.961 64.136 62.300 -0.207 0.000 1.048 158 V CB -0.864 30.820 31.823 -0.231 0.000 0.666 158 V HN 0.304 nan 8.190 nan 0.000 0.456 159 K N 1.952 122.278 120.400 -0.123 0.000 2.002 159 K HA 0.011 4.331 4.320 -0.000 0.000 0.209 159 K C 2.169 178.741 176.600 -0.047 0.000 1.048 159 K CA 2.164 58.427 56.287 -0.040 0.000 0.930 159 K CB -1.110 31.512 32.500 0.202 0.000 0.714 159 K HN 0.529 nan 8.250 nan 0.000 0.438 160 A N 0.556 123.376 122.820 0.000 0.000 1.883 160 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 160 A C 2.075 179.563 177.584 -0.161 0.000 1.186 160 A CA 1.633 53.585 52.037 -0.141 0.000 0.624 160 A CB -0.773 18.206 19.000 -0.034 0.000 0.822 160 A HN 0.310 nan 8.150 nan 0.000 0.444 161 L N -0.011 121.170 121.223 -0.070 0.000 2.012 161 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 161 L C 2.395 179.280 176.870 0.024 0.000 1.073 161 L CA 2.112 56.965 54.840 0.021 0.000 0.748 161 L CB -0.839 41.338 42.059 0.196 0.000 0.891 161 L HN 0.394 nan 8.230 nan 0.000 0.431 162 K N -0.945 119.381 120.400 -0.123 0.000 2.097 162 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 162 K C 2.131 178.700 176.600 -0.051 0.000 1.049 162 K CA 1.016 57.248 56.287 -0.091 0.000 0.933 162 K CB -0.256 32.071 32.500 -0.289 0.000 0.717 162 K HN 0.259 nan 8.250 nan 0.000 0.442 163 L N 0.177 121.339 121.223 -0.102 0.000 2.027 163 L HA -0.133 4.206 4.340 -0.000 0.000 0.206 163 L C 2.586 179.391 176.870 -0.107 0.000 1.074 163 L CA 1.431 56.206 54.840 -0.109 0.000 0.745 163 L CB -0.879 41.063 42.059 -0.194 0.000 0.898 163 L HN 0.361 nan 8.230 nan 0.000 0.433 164 G N -0.400 108.316 108.800 -0.139 0.000 2.446 164 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 164 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 164 G C 1.082 175.964 174.900 -0.030 0.000 1.168 164 G CA 1.058 46.095 45.100 -0.106 0.000 0.771 164 G HN 0.302 nan 8.290 nan 0.000 0.551 165 D N 0.665 121.076 120.400 0.018 0.000 2.092 165 D HA -0.133 4.507 4.640 -0.000 0.000 0.193 165 D C 3.040 179.365 176.300 0.042 0.000 0.994 165 D CA 1.842 55.876 54.000 0.056 0.000 0.828 165 D CB -0.453 40.427 40.800 0.134 0.000 0.963 165 D HN 0.451 nan 8.370 nan 0.000 0.450 166 S N -0.333 115.388 115.700 0.035 0.000 2.387 166 S HA -0.076 4.394 4.470 -0.000 0.000 0.226 166 S C 1.630 176.244 174.600 0.022 0.000 1.026 166 S CA 0.499 58.719 58.200 0.034 0.000 0.972 166 S CB -0.170 63.049 63.200 0.031 0.000 0.814 166 S HN 0.065 nan 8.310 nan 0.000 0.477 167 L N 1.105 122.332 121.223 0.006 0.000 2.592 167 L HA 0.405 4.745 4.340 -0.000 0.000 0.227 167 L C 0.569 177.445 176.870 0.010 0.000 1.127 167 L CA 0.424 55.270 54.840 0.009 0.000 0.884 167 L CB -1.344 40.713 42.059 -0.003 0.000 1.065 167 L HN 0.326 nan 8.230 nan 0.000 0.457 168 K N 0.595 120.999 120.400 0.006 0.000 3.244 168 K HA -0.191 4.129 4.320 -0.000 0.000 0.270 168 K C -0.190 176.403 176.600 -0.012 0.000 1.016 168 K CA 0.338 56.629 56.287 0.007 0.000 0.754 168 K CB -0.795 31.719 32.500 0.024 0.000 1.326 168 K HN 0.135 nan 8.250 nan 0.000 0.465 169 R N -0.495 119.983 120.500 -0.037 0.000 2.837 169 R HA 0.716 5.056 4.340 -0.000 0.000 0.271 169 R C -0.503 175.745 176.300 -0.087 0.000 0.993 169 R CA -0.503 55.559 56.100 -0.064 0.000 0.931 169 R CB 1.901 32.152 30.300 -0.082 0.000 1.206 169 R HN 0.251 nan 8.270 nan 0.000 0.474 170 A N 0.895 123.657 122.820 -0.097 0.000 2.311 170 A HA 0.732 5.052 4.320 -0.000 0.000 0.334 170 A C -0.785 176.702 177.584 -0.162 0.000 1.139 170 A CA -0.596 51.374 52.037 -0.110 0.000 0.830 170 A CB 1.373 20.320 19.000 -0.088 0.000 1.234 170 A HN 0.292 nan 8.150 nan 0.000 0.483 171 V N 3.073 122.880 119.914 -0.178 0.000 2.448 171 V HA 0.461 4.581 4.120 -0.000 0.000 0.295 171 V C -1.997 174.032 176.094 -0.108 0.000 1.025 171 V CA -1.164 60.981 62.300 -0.258 0.000 0.859 171 V CB 1.350 32.956 31.823 -0.361 0.000 0.988 171 V HN 0.942 nan 8.190 nan 0.000 0.431 172 P HA 0.361 nan 4.420 nan 0.000 0.274 172 P C -0.301 177.047 177.300 0.079 0.000 1.256 172 P CA -0.303 62.809 63.100 0.020 0.000 0.795 172 P CB 0.890 32.622 31.700 0.054 0.000 1.038 173 A N 0.976 123.826 122.820 0.051 0.000 2.531 173 A HA 0.070 4.390 4.320 -0.000 0.000 0.236 173 A C 0.780 178.417 177.584 0.089 0.000 1.062 173 A CA 0.537 52.609 52.037 0.059 0.000 0.760 173 A CB -0.896 18.123 19.000 0.032 0.000 0.995 173 A HN 0.741 nan 8.150 nan 0.000 0.501 174 D N -1.015 119.440 120.400 0.091 0.000 3.077 174 D HA -0.186 4.454 4.640 -0.000 0.000 0.217 174 D C -0.153 176.207 176.300 0.101 0.000 1.162 174 D CA 1.574 55.618 54.000 0.073 0.000 0.943 174 D CB -1.836 38.979 40.800 0.026 0.000 1.122 174 D HN 0.796 nan 8.370 nan 0.000 0.413 175 W N 3.090 124.377 121.300 -0.022 0.000 2.293 175 W HA 0.120 4.780 4.660 -0.000 0.000 0.342 175 W C -1.447 175.059 176.519 -0.022 0.000 1.274 175 W CA -0.531 56.800 57.345 -0.024 0.000 1.290 175 W CB 0.508 29.956 29.460 -0.020 0.000 1.176 175 W HN -0.095 nan 8.180 nan 0.000 0.570 176 P HA 0.054 nan 4.420 nan 0.000 0.253 176 P C -0.450 176.488 177.300 -0.604 0.000 1.459 176 P CA 0.479 62.709 63.100 -1.451 0.000 0.908 176 P CB 0.295 31.081 31.700 -1.523 0.000 1.470 177 N N 0.402 118.917 118.700 -0.308 0.000 2.416 177 N HA 0.038 4.778 4.740 -0.000 0.000 0.267 177 N C 0.161 175.618 175.510 -0.088 0.000 1.294 177 N CA -0.198 52.748 53.050 -0.174 0.000 0.891 177 N CB -0.218 38.186 38.487 -0.137 0.000 1.238 177 N HN 0.225 nan 8.380 nan 0.000 0.508 178 N N 1.355 120.024 118.700 -0.053 0.000 2.412 178 N HA -0.072 4.667 4.740 -0.000 0.000 0.258 178 N C 0.606 176.088 175.510 -0.046 0.000 1.236 178 N CA 0.418 53.459 53.050 -0.014 0.000 0.882 178 N CB 0.996 39.502 38.487 0.030 0.000 1.066 178 N HN 0.101 nan 8.380 nan 0.000 0.465 179 E N 2.973 123.150 120.200 -0.039 0.000 2.209 179 E HA -0.147 4.202 4.350 -0.000 0.000 0.196 179 E C 1.236 177.792 176.600 -0.073 0.000 0.993 179 E CA 1.338 57.710 56.400 -0.047 0.000 0.819 179 E CB 0.182 29.863 29.700 -0.032 0.000 0.745 179 E HN 0.664 nan 8.360 nan 0.000 0.477 180 I N -0.400 120.108 120.570 -0.103 0.000 2.681 180 I HA -0.018 4.152 4.170 -0.000 0.000 0.247 180 I C 1.886 177.839 176.117 -0.274 0.000 1.091 180 I CA 0.581 61.773 61.300 -0.180 0.000 1.442 180 I CB 0.093 37.969 38.000 -0.207 0.000 1.219 180 I HN 0.065 nan 8.210 nan 0.000 0.451 181 I N -1.743 118.622 120.570 -0.342 0.000 3.974 181 I HA 0.548 4.717 4.170 -0.000 0.000 0.334 181 I C 1.214 177.249 176.117 -0.138 0.000 1.437 181 I CA 0.057 61.085 61.300 -0.453 0.000 1.113 181 I CB 0.056 37.370 38.000 -1.144 0.000 1.063 181 I HN 0.296 nan 8.210 nan 0.000 0.400 182 G N 3.780 112.529 108.800 -0.085 0.000 2.620 182 G HA2 -0.429 3.530 3.960 -0.000 0.000 0.315 182 G HA3 -0.429 3.530 3.960 -0.000 0.000 0.315 182 G C 0.580 175.452 174.900 -0.048 0.000 1.179 182 G CA 1.003 46.070 45.100 -0.055 0.000 0.971 182 G HN 0.724 nan 8.290 nan 0.000 0.544 183 E N 1.536 121.720 120.200 -0.027 0.000 2.479 183 E HA 0.472 4.821 4.350 -0.000 0.000 0.193 183 E C 1.395 178.252 176.600 0.429 0.000 1.049 183 E CA 0.412 56.820 56.400 0.013 0.000 0.870 183 E CB -0.081 29.575 29.700 -0.074 0.000 0.944 183 E HN 0.888 nan 8.360 nan 0.000 0.492 184 G N 1.053 110.047 108.800 0.322 0.000 2.554 184 G HA2 0.326 4.286 3.960 -0.000 0.000 0.238 184 G HA3 0.326 4.286 3.960 -0.000 0.000 0.238 184 G C -0.521 174.585 174.900 0.343 0.000 1.259 184 G CA -0.391 44.953 45.100 0.406 0.000 0.843 184 G HN 0.145 nan 8.290 nan 0.000 0.582 185 L N 0.556 121.945 121.223 0.277 0.000 2.342 185 L HA 0.474 4.814 4.340 -0.000 0.000 0.271 185 L C 0.003 176.947 176.870 0.124 0.000 1.008 185 L CA -0.881 54.002 54.840 0.072 0.000 0.818 185 L CB 2.127 44.154 42.059 -0.053 0.000 1.296 185 L HN 0.347 nan 8.230 nan 0.000 0.427 186 I N 1.828 122.412 120.570 0.023 0.000 2.428 186 I HA 0.173 4.343 4.170 -0.000 0.000 0.289 186 I C -0.133 175.961 176.117 -0.037 0.000 1.019 186 I CA -0.643 60.679 61.300 0.037 0.000 1.351 186 I CB 1.660 39.624 38.000 -0.059 0.000 1.412 186 I HN 0.180 nan 8.210 nan 0.000 0.513 187 V N 8.059 127.924 119.914 -0.082 0.000 2.470 187 V HA 0.131 4.251 4.120 -0.000 0.000 0.276 187 V C -2.018 174.022 176.094 -0.090 0.000 1.040 187 V CA -1.488 60.700 62.300 -0.187 0.000 1.008 187 V CB 0.179 31.698 31.823 -0.506 0.000 0.990 187 V HN 0.606 nan 8.190 nan 0.000 0.477 188 P HA 0.104 nan 4.420 nan 0.000 0.262 188 P C -2.313 175.008 177.300 0.035 0.000 1.182 188 P CA -0.679 62.416 63.100 -0.010 0.000 0.761 188 P CB -0.250 31.452 31.700 0.003 0.000 0.795 189 P HA 0.164 nan 4.420 nan 0.000 0.269 189 P C -2.528 174.900 177.300 0.214 0.000 1.215 189 P CA -1.237 61.964 63.100 0.168 0.000 0.780 189 P CB -0.644 31.165 31.700 0.182 0.000 0.898 190 P HA 0.123 nan 4.420 nan 0.000 0.271 190 P C 0.637 178.089 177.300 0.254 0.000 1.218 190 P CA 0.108 63.367 63.100 0.266 0.000 0.780 190 P CB 0.134 32.016 31.700 0.304 0.000 0.901 191 T N -3.358 111.279 114.554 0.138 0.000 3.040 191 T HA 0.211 4.561 4.350 -0.000 0.000 0.266 191 T C 0.476 175.200 174.700 0.041 0.000 1.005 191 T CA -0.092 62.068 62.100 0.101 0.000 0.906 191 T CB -0.469 68.444 68.868 0.075 0.000 1.082 191 T HN 0.536 nan 8.240 nan 0.000 0.531 192 T N -1.539 113.021 114.554 0.011 0.000 2.887 192 T HA 0.593 4.943 4.350 -0.000 0.000 0.292 192 T C 0.454 175.094 174.700 -0.101 0.000 1.087 192 T CA -0.663 61.416 62.100 -0.035 0.000 1.009 192 T CB 2.473 71.331 68.868 -0.017 0.000 1.203 192 T HN -0.132 nan 8.240 nan 0.000 0.518 193 E N 0.011 120.138 120.200 -0.122 0.000 2.152 193 E HA -0.038 4.311 4.350 -0.000 0.000 0.192 193 E C 1.245 177.765 176.600 -0.132 0.000 0.983 193 E CA 1.031 57.324 56.400 -0.179 0.000 0.818 193 E CB -0.038 29.578 29.700 -0.140 0.000 0.758 193 E HN 0.635 nan 8.360 nan 0.000 0.467 194 D N 0.221 120.577 120.400 -0.072 0.000 2.084 194 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 194 D C 1.864 178.152 176.300 -0.019 0.000 0.990 194 D CA 0.983 54.959 54.000 -0.040 0.000 0.826 194 D CB -0.240 40.547 40.800 -0.021 0.000 0.971 194 D HN 0.211 nan 8.370 nan 0.000 0.453 195 Q N 0.207 120.005 119.800 -0.003 0.000 2.077 195 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 195 Q C 2.206 178.238 176.000 0.054 0.000 0.989 195 Q CA 1.686 57.512 55.803 0.038 0.000 0.853 195 Q CB -0.219 28.555 28.738 0.060 0.000 0.907 195 Q HN 0.241 nan 8.270 nan 0.000 0.418 196 A N 0.971 123.788 122.820 -0.005 0.000 1.902 196 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 196 A C 2.021 179.612 177.584 0.012 0.000 1.181 196 A CA 1.407 53.441 52.037 -0.003 0.000 0.623 196 A CB -0.397 18.349 19.000 -0.423 0.000 0.818 196 A HN 0.213 nan 8.150 nan 0.000 0.443 197 R N -0.802 119.669 120.500 -0.049 0.000 2.062 197 R HA -0.007 4.333 4.340 -0.000 0.000 0.229 197 R C 2.598 178.914 176.300 0.026 0.000 1.128 197 R CA 1.092 57.182 56.100 -0.016 0.000 0.960 197 R CB -0.462 29.814 30.300 -0.039 0.000 0.855 197 R HN 0.506 nan 8.270 nan 0.000 0.432 198 A N 1.408 124.244 122.820 0.026 0.000 1.849 198 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 198 A C 2.067 179.691 177.584 0.067 0.000 1.202 198 A CA 1.960 54.019 52.037 0.038 0.000 0.629 198 A CB -0.688 18.333 19.000 0.036 0.000 0.834 198 A HN 0.249 nan 8.150 nan 0.000 0.447 199 R N -1.092 119.473 120.500 0.109 0.000 2.189 199 R HA -0.228 4.112 4.340 -0.000 0.000 0.252 199 R C 2.004 178.390 176.300 0.142 0.000 1.134 199 R CA 2.636 58.837 56.100 0.168 0.000 0.954 199 R CB -0.463 29.978 30.300 0.235 0.000 0.890 199 R HN 0.464 nan 8.270 nan 0.000 0.443 200 M N -0.074 119.606 119.600 0.133 0.000 2.394 200 M HA -0.028 4.452 4.480 -0.000 0.000 0.264 200 M C 1.665 178.000 176.300 0.058 0.000 1.073 200 M CA 1.362 56.728 55.300 0.111 0.000 1.111 200 M CB -0.449 32.232 32.600 0.135 0.000 1.401 200 M HN 0.281 nan 8.290 nan 0.000 0.448 201 E N 0.076 120.301 120.200 0.042 0.000 2.230 201 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 201 E C 1.966 178.565 176.600 -0.002 0.000 0.987 201 E CA 1.126 57.537 56.400 0.017 0.000 0.841 201 E CB 0.170 29.878 29.700 0.013 0.000 0.783 201 E HN 0.503 nan 8.360 nan 0.000 0.481 202 S N -0.357 115.339 115.700 -0.006 0.000 2.453 202 S HA -0.015 4.455 4.470 -0.000 0.000 0.231 202 S C 1.855 176.410 174.600 -0.075 0.000 1.005 202 S CA 0.443 58.615 58.200 -0.047 0.000 0.949 202 S CB -0.304 62.854 63.200 -0.069 0.000 0.774 202 S HN 0.306 nan 8.310 nan 0.000 0.510 203 G N 1.819 110.586 108.800 -0.054 0.000 2.439 203 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.305 203 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.305 203 G C 0.526 175.336 174.900 -0.151 0.000 0.966 203 G CA 0.831 45.886 45.100 -0.075 0.000 0.890 203 G HN 0.702 nan 8.290 nan 0.000 0.513 204 Q N -1.563 118.087 119.800 -0.251 0.000 2.378 204 Q HA 0.145 4.485 4.340 -0.000 0.000 0.205 204 Q C 0.159 175.756 176.000 -0.672 0.000 0.954 204 Q CA 0.560 56.057 55.803 -0.510 0.000 0.901 204 Q CB 0.125 28.431 28.738 -0.721 0.000 0.981 204 Q HN 0.721 nan 8.270 nan 0.000 0.483 205 Y N -0.644 119.592 120.300 -0.107 0.000 2.581 205 Y HA 0.435 4.985 4.550 -0.000 0.000 0.345 205 Y C -0.404 175.316 175.900 -0.299 0.000 1.036 205 Y CA -1.557 56.431 58.100 -0.186 0.000 1.042 205 Y CB 1.185 39.568 38.460 -0.128 0.000 1.289 205 Y HN -0.196 nan 8.280 nan 0.000 0.471 206 R N 1.440 121.716 120.500 -0.372 0.000 2.590 206 R HA 0.425 4.764 4.340 -0.000 0.000 0.274 206 R C -0.595 175.321 176.300 -0.639 0.000 1.061 206 R CA -0.013 55.644 56.100 -0.738 0.000 1.081 206 R CB 0.553 29.971 30.300 -1.471 0.000 0.984 206 R HN 0.737 nan 8.270 nan 0.000 0.448 207 S N 1.366 116.847 115.700 -0.366 0.000 2.533 207 S HA 0.299 4.769 4.470 -0.000 0.000 0.271 207 S C 0.031 174.600 174.600 -0.052 0.000 1.143 207 S CA -0.998 57.146 58.200 -0.094 0.000 0.891 207 S CB 1.333 64.517 63.200 -0.027 0.000 1.105 207 S HN 0.562 nan 8.310 nan 0.000 0.468 208 L N 0.836 121.989 121.223 -0.116 0.000 2.556 208 L HA 0.498 4.838 4.340 -0.000 0.000 0.226 208 L C 0.176 176.873 176.870 -0.289 0.000 1.089 208 L CA 0.464 55.153 54.840 -0.251 0.000 0.864 208 L CB 0.131 41.891 42.059 -0.497 0.000 1.067 208 L HN 0.763 nan 8.230 nan 0.000 0.477 209 D N -2.379 117.807 120.400 -0.358 0.000 2.755 209 D HA -0.002 4.638 4.640 -0.000 0.000 0.277 209 D C -0.072 176.015 176.300 -0.356 0.000 1.261 209 D CA -0.539 53.205 54.000 -0.427 0.000 0.759 209 D CB 0.417 40.705 40.800 -0.854 0.000 1.279 209 D HN 0.030 nan 8.370 nan 0.000 0.420 210 W N 1.279 122.564 121.300 -0.025 0.000 2.387 210 W HA -0.067 4.593 4.660 -0.001 0.000 0.272 210 W C 1.017 177.610 176.519 0.123 0.000 1.224 210 W CA 0.680 58.072 57.345 0.077 0.000 1.210 210 W CB -0.747 28.797 29.460 0.141 0.000 1.125 210 W HN 0.534 nan 8.180 nan 0.000 0.572 211 W N -1.865 119.056 121.300 -0.631 0.000 3.103 211 W HA 0.352 5.013 4.660 0.001 0.000 0.325 211 W C -0.250 176.165 176.519 -0.174 0.000 1.170 211 W CA -0.981 56.061 57.345 -0.506 0.000 1.712 211 W CB -1.446 27.386 29.460 -1.047 0.000 1.068 211 W HN -0.166 nan 8.180 nan 0.000 0.592 212 F N 2.651 122.106 119.950 -0.825 0.000 2.449 212 F HA 0.463 4.990 4.527 -0.000 0.000 0.344 212 F C -0.698 174.990 175.800 -0.186 0.000 1.180 212 F CA -0.357 57.293 58.000 -0.583 0.000 1.209 212 F CB 0.226 38.598 39.000 -1.047 0.000 1.440 212 F HN -0.328 nan 8.300 nan 0.000 0.526 213 C N 2.774 122.250 119.300 0.293 0.000 2.435 213 C HA 0.677 5.137 4.460 -0.000 0.000 0.333 213 C C -0.707 174.484 174.990 0.335 0.000 1.202 213 C CA -0.618 58.536 59.018 0.227 0.000 1.830 213 C CB 0.471 28.209 27.740 -0.003 0.000 2.326 213 C HN 0.957 nan 8.230 nan 0.000 0.507 214 W N 2.826 124.120 121.300 -0.010 0.000 3.025 214 W HA 0.755 5.415 4.660 -0.001 0.000 0.343 214 W C -1.425 175.128 176.519 0.056 0.000 1.246 214 W CA -0.560 56.779 57.345 -0.009 0.000 1.178 214 W CB 0.696 30.212 29.460 0.094 0.000 1.463 214 W HN 0.667 nan 8.180 nan 0.000 0.578 215 D N -0.561 119.928 120.400 0.149 0.000 3.057 215 D HA 0.526 5.166 4.640 -0.000 0.000 0.328 215 D C -0.886 175.565 176.300 0.251 0.000 1.317 215 D CA -0.243 53.804 54.000 0.078 0.000 0.973 215 D CB 1.102 41.991 40.800 0.148 0.000 1.424 215 D HN 0.561 nan 8.370 nan 0.000 0.569 216 T N -2.599 112.060 114.554 0.175 0.000 3.418 216 T HA 0.446 4.796 4.350 -0.000 0.000 0.315 216 T C -2.084 172.700 174.700 0.140 0.000 1.447 216 T CA -0.863 61.354 62.100 0.195 0.000 1.641 216 T CB 0.952 69.930 68.868 0.182 0.000 0.904 216 T HN 0.279 nan 8.240 nan 0.000 0.640 217 P HA 0.294 nan 4.420 nan 0.000 0.230 217 P C 0.675 178.030 177.300 0.092 0.000 1.168 217 P CA -0.033 63.124 63.100 0.096 0.000 0.793 217 P CB -0.046 31.704 31.700 0.084 0.000 0.851 218 A N 1.527 124.422 122.820 0.126 0.000 2.524 218 A HA 0.322 4.642 4.320 -0.000 0.000 0.250 218 A C 0.868 178.520 177.584 0.112 0.000 1.078 218 A CA -0.023 52.098 52.037 0.140 0.000 0.761 218 A CB -0.423 18.738 19.000 0.269 0.000 1.012 218 A HN 0.349 nan 8.150 nan 0.000 0.500 219 S N 2.781 118.528 115.700 0.078 0.000 2.558 219 S HA -0.015 4.455 4.470 -0.000 0.000 0.291 219 S C 1.251 175.880 174.600 0.048 0.000 1.306 219 S CA 0.324 58.555 58.200 0.052 0.000 1.056 219 S CB 0.392 63.613 63.200 0.034 0.000 0.836 219 S HN 0.826 nan 8.310 nan 0.000 0.504 220 R N 1.332 121.847 120.500 0.025 0.000 2.185 220 R HA -0.170 4.170 4.340 -0.000 0.000 0.247 220 R C 0.814 177.101 176.300 -0.021 0.000 1.159 220 R CA 2.104 58.204 56.100 0.001 0.000 0.988 220 R CB -0.446 29.850 30.300 -0.007 0.000 0.871 220 R HN 0.787 nan 8.270 nan 0.000 0.458 221 D N 0.203 120.594 120.400 -0.014 0.000 2.149 221 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 221 D C 1.364 177.642 176.300 -0.038 0.000 0.972 221 D CA 0.888 54.868 54.000 -0.033 0.000 0.835 221 D CB -0.271 40.515 40.800 -0.023 0.000 0.966 221 D HN 0.228 nan 8.370 nan 0.000 0.476 222 D N 0.566 120.971 120.400 0.008 0.000 2.092 222 D HA -0.110 4.530 4.640 -0.000 0.000 0.193 222 D C 2.359 178.687 176.300 0.046 0.000 0.994 222 D CA 0.575 54.607 54.000 0.053 0.000 0.828 222 D CB -0.282 40.590 40.800 0.121 0.000 0.963 222 D HN 0.046 nan 8.370 nan 0.000 0.450 223 V N 1.464 121.394 119.914 0.026 0.000 2.255 223 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 223 V C 2.302 178.241 176.094 -0.258 0.000 1.051 223 V CA 1.867 64.075 62.300 -0.154 0.000 1.018 223 V CB -0.531 31.217 31.823 -0.125 0.000 0.641 223 V HN 0.224 nan 8.190 nan 0.000 0.445 224 E N -0.333 119.757 120.200 -0.184 0.000 2.150 224 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 224 E C 2.204 178.644 176.600 -0.267 0.000 0.985 224 E CA 1.175 57.453 56.400 -0.203 0.000 0.814 224 E CB -0.147 29.469 29.700 -0.139 0.000 0.752 224 E HN 0.689 nan 8.360 nan 0.000 0.466 225 E N 0.950 120.984 120.200 -0.276 0.000 2.038 225 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 225 E C 2.160 178.255 176.600 -0.842 0.000 1.000 225 E CA 1.139 57.276 56.400 -0.438 0.000 0.803 225 E CB -0.173 29.346 29.700 -0.300 0.000 0.750 225 E HN 0.242 nan 8.360 nan 0.000 0.448 226 A N 1.377 123.835 122.820 -0.603 0.000 1.908 226 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 226 A C 2.117 179.424 177.584 -0.461 0.000 1.181 226 A CA 1.833 53.550 52.037 -0.534 0.000 0.627 226 A CB -0.519 18.380 19.000 -0.169 0.000 0.818 226 A HN 0.112 nan 8.150 nan 0.000 0.445 227 R N -0.567 119.691 120.500 -0.404 0.000 2.115 227 R HA -0.080 4.260 4.340 -0.000 0.000 0.226 227 R C 2.392 178.560 176.300 -0.220 0.000 1.100 227 R CA 1.245 57.175 56.100 -0.284 0.000 0.980 227 R CB -0.278 29.860 30.300 -0.270 0.000 0.875 227 R HN 0.568 nan 8.270 nan 0.000 0.445 228 R N -0.206 120.126 120.500 -0.278 0.000 2.091 228 R HA -0.197 4.142 4.340 -0.000 0.000 0.238 228 R C 1.718 177.981 176.300 -0.062 0.000 1.136 228 R CA 1.921 57.914 56.100 -0.178 0.000 0.959 228 R CB -0.505 29.676 30.300 -0.198 0.000 0.856 228 R HN 0.410 nan 8.270 nan 0.000 0.437 229 Y N 0.686 120.928 120.300 -0.096 0.000 2.114 229 Y HA -0.305 4.244 4.550 -0.000 0.000 0.282 229 Y C 2.385 178.234 175.900 -0.085 0.000 1.165 229 Y CA 1.033 59.072 58.100 -0.102 0.000 1.148 229 Y CB -0.201 38.193 38.460 -0.111 0.000 0.972 229 Y HN 0.101 nan 8.280 nan 0.000 0.504 230 L N -0.468 120.801 121.223 0.076 0.000 2.072 230 L HA -0.161 4.179 4.340 -0.000 0.000 0.205 230 L C 2.641 179.508 176.870 -0.006 0.000 1.079 230 L CA 0.946 55.798 54.840 0.020 0.000 0.752 230 L CB -0.522 41.529 42.059 -0.013 0.000 0.906 230 L HN 0.142 nan 8.230 nan 0.000 0.436 231 R N 0.672 121.156 120.500 -0.027 0.000 2.091 231 R HA -0.225 4.115 4.340 -0.000 0.000 0.238 231 R C 2.483 178.775 176.300 -0.013 0.000 1.136 231 R CA 1.739 57.821 56.100 -0.029 0.000 0.959 231 R CB -0.177 30.095 30.300 -0.046 0.000 0.856 231 R HN 0.224 nan 8.270 nan 0.000 0.437 232 R N -0.030 120.469 120.500 -0.000 0.000 2.091 232 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 232 R C 2.079 178.377 176.300 -0.003 0.000 1.136 232 R CA 1.667 57.770 56.100 0.004 0.000 0.959 232 R CB -0.330 29.981 30.300 0.019 0.000 0.856 232 R HN 0.309 nan 8.270 nan 0.000 0.437 233 A N 0.305 123.122 122.820 -0.004 0.000 1.972 233 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 233 A C 2.208 179.787 177.584 -0.008 0.000 1.169 233 A CA 1.594 53.623 52.037 -0.013 0.000 0.635 233 A CB -0.510 18.482 19.000 -0.014 0.000 0.810 233 A HN 0.545 nan 8.150 nan 0.000 0.446 234 A N -0.456 122.359 122.820 -0.007 0.000 2.072 234 A HA 0.130 4.450 4.320 -0.000 0.000 0.216 234 A C 0.837 178.417 177.584 -0.005 0.000 1.156 234 A CA 0.045 52.078 52.037 -0.007 0.000 0.701 234 A CB -0.136 18.857 19.000 -0.012 0.000 0.816 234 A HN 0.585 nan 8.150 nan 0.000 0.458 235 E N 1.064 121.261 120.200 -0.005 0.000 2.324 235 E HA 0.125 4.475 4.350 -0.000 0.000 0.271 235 E C -0.093 176.509 176.600 0.003 0.000 1.028 235 E CA -0.240 56.158 56.400 -0.002 0.000 0.890 235 E CB 0.629 30.328 29.700 -0.002 0.000 1.004 235 E HN 0.322 nan 8.360 nan 0.000 0.431 236 K N 4.767 125.170 120.400 0.006 0.000 2.451 236 K HA 0.085 4.405 4.320 -0.000 0.000 0.280 236 K C -2.203 174.406 176.600 0.016 0.000 1.020 236 K CA -1.342 54.952 56.287 0.012 0.000 1.008 236 K CB 0.286 32.793 32.500 0.012 0.000 0.917 236 K HN 0.159 nan 8.250 nan 0.000 0.478 237 P HA 0.037 nan 4.420 nan 0.000 0.271 237 P C -0.453 176.864 177.300 0.028 0.000 1.216 237 P CA -0.129 62.987 63.100 0.027 0.000 0.771 237 P CB 1.309 33.032 31.700 0.038 0.000 0.864 238 A N 3.289 126.122 122.820 0.022 0.000 2.066 238 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 238 A C 0.828 178.425 177.584 0.022 0.000 1.157 238 A CA 1.202 53.250 52.037 0.019 0.000 0.670 238 A CB -0.363 18.644 19.000 0.012 0.000 0.804 238 A HN 0.537 nan 8.150 nan 0.000 0.453 239 K N 0.126 120.543 120.400 0.028 0.000 2.651 239 K HA 0.436 4.756 4.320 -0.000 0.000 0.259 239 K C -1.361 175.267 176.600 0.047 0.000 1.017 239 K CA -0.443 55.861 56.287 0.028 0.000 0.897 239 K CB 1.063 33.571 32.500 0.012 0.000 1.262 239 K HN 0.240 nan 8.250 nan 0.000 0.460 240 L N 5.429 126.696 121.223 0.073 0.000 2.490 240 L HA 0.058 4.398 4.340 -0.000 0.000 0.274 240 L C 1.495 178.429 176.870 0.107 0.000 1.201 240 L CA -0.017 54.904 54.840 0.135 0.000 0.869 240 L CB 0.406 42.622 42.059 0.262 0.000 1.123 240 L HN 0.682 nan 8.230 nan 0.000 0.484 241 L N 2.940 124.245 121.223 0.135 0.000 2.376 241 L HA -0.205 4.135 4.340 -0.000 0.000 0.219 241 L C 2.080 179.031 176.870 0.136 0.000 1.133 241 L CA 0.913 55.818 54.840 0.108 0.000 0.816 241 L CB -0.403 41.721 42.059 0.109 0.000 0.933 241 L HN 0.740 nan 8.230 nan 0.000 0.449 242 Y N 0.073 120.404 120.300 0.052 0.000 2.337 242 Y HA -0.082 4.468 4.550 -0.000 0.000 0.293 242 Y C 2.080 178.006 175.900 0.044 0.000 1.123 242 Y CA 0.695 58.831 58.100 0.059 0.000 1.201 242 Y CB -0.375 38.126 38.460 0.069 0.000 1.011 242 Y HN 0.163 nan 8.280 nan 0.000 0.545 243 E N 1.562 121.287 120.200 -0.791 0.000 2.007 243 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 243 E C 1.798 178.202 176.600 -0.326 0.000 0.999 243 E CA 1.462 57.390 56.400 -0.787 0.000 0.811 243 E CB -0.454 28.945 29.700 -0.501 0.000 0.762 243 E HN 0.786 nan 8.360 nan 0.000 0.450 244 E N 1.780 121.868 120.200 -0.187 0.000 2.515 244 E HA 0.054 4.403 4.350 -0.000 0.000 0.201 244 E C 0.582 177.140 176.600 -0.070 0.000 1.071 244 E CA 0.172 56.511 56.400 -0.100 0.000 0.880 244 E CB -0.028 29.634 29.700 -0.062 0.000 0.828 244 E HN 0.144 nan 8.360 nan 0.000 0.540 245 A N 0.000 122.782 122.820 -0.063 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 245 A CB 0.000 19.026 19.000 0.043 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486