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 1xaf_1_B DATA FIRST_RESID 3 DATA SEQUENCE KLIVPQWPLP KGVAACSSTR IGGVSLPPYD SLNLGAHCGD NPDHVEENRK DATA SEQUENCE RLFAAGNLPS KPVWLEQVHG KDVLKLTGEP YASKRADASY SNTPGTVCAV DATA SEQUENCE XTADCLPVLF CNRAGTEVAA VHAGWRGLCA GVLEETVSCF ADKPENILAW DATA SEQUENCE LGPAIGPRAF EVGAEVREAF XAVDAKASAA FIQHGDKYLA DIYQLARQRL DATA SEQUENCE ANVGVEQIFG GDRCTYTENE TFFSYRRDKT TGRXASFIWL I 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.613 176.600 0.022 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 3 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 4 L N 3.293 124.539 121.223 0.038 0.000 2.386 4 L HA 0.616 4.959 4.340 0.004 0.000 0.271 4 L C -0.934 175.978 176.870 0.070 0.000 0.993 4 L CA -0.537 54.349 54.840 0.076 0.000 0.819 4 L CB 1.790 43.895 42.059 0.077 0.000 1.294 4 L HN 0.728 nan 8.230 nan 0.000 0.414 5 I N 4.332 124.970 120.570 0.113 0.000 2.396 5 I HA 0.209 4.382 4.170 0.004 0.000 0.289 5 I C -0.470 175.636 176.117 -0.019 0.000 1.056 5 I CA -0.254 61.107 61.300 0.101 0.000 1.365 5 I CB 1.006 39.152 38.000 0.244 0.000 1.407 5 I HN 0.183 nan 8.210 nan 0.000 0.509 6 V N 9.204 129.070 119.914 -0.080 0.000 2.350 6 V HA 0.256 4.379 4.120 0.004 0.000 0.276 6 V C -2.038 173.834 176.094 -0.370 0.000 1.028 6 V CA -1.829 60.352 62.300 -0.198 0.000 0.860 6 V CB 1.073 32.832 31.823 -0.107 0.000 0.990 6 V HN 0.588 nan 8.190 nan 0.000 0.453 7 P HA 0.017 nan 4.420 nan 0.000 0.262 7 P C -0.496 176.406 177.300 -0.663 0.000 1.182 7 P CA 0.119 62.379 63.100 -1.400 0.000 0.761 7 P CB 0.276 30.439 31.700 -2.561 0.000 0.795 8 Q N 3.730 123.344 119.800 -0.311 0.000 2.490 8 Q HA 0.280 4.622 4.340 0.004 0.000 0.226 8 Q C -0.499 175.483 176.000 -0.030 0.000 1.132 8 Q CA 0.086 55.853 55.803 -0.059 0.000 0.928 8 Q CB 0.229 29.003 28.738 0.061 0.000 1.299 8 Q HN 0.524 nan 8.270 nan 0.000 0.528 9 W N 1.833 122.890 121.300 -0.406 0.000 3.066 9 W HA 0.498 5.162 4.660 0.006 0.000 0.330 9 W C -2.943 173.243 176.519 -0.555 0.000 1.253 9 W CA -2.403 54.426 57.345 -0.861 0.000 1.187 9 W CB -0.727 28.115 29.460 -1.030 0.000 1.434 9 W HN 0.111 nan 8.180 nan 0.000 0.572 10 P HA 0.180 nan 4.420 nan 0.000 0.256 10 P C -0.239 176.768 177.300 -0.489 0.000 1.688 10 P CA 0.097 63.001 63.100 -0.327 0.000 1.162 10 P CB 0.105 31.673 31.700 -0.221 0.000 1.870 11 L N 6.153 127.103 121.223 -0.456 0.000 2.562 11 L HA 0.207 4.549 4.340 0.004 0.000 0.271 11 L C -2.033 174.623 176.870 -0.358 0.000 1.167 11 L CA -1.309 53.207 54.840 -0.540 0.000 0.917 11 L CB -0.518 41.388 42.059 -0.255 0.000 1.187 11 L HN 0.177 nan 8.230 nan 0.000 0.482 12 P HA 0.060 nan 4.420 nan 0.000 0.270 12 P C 0.348 177.541 177.300 -0.179 0.000 1.223 12 P CA -0.386 62.574 63.100 -0.234 0.000 0.785 12 P CB 0.585 32.153 31.700 -0.220 0.000 0.923 13 K N 1.143 121.469 120.400 -0.124 0.000 2.034 13 K HA -0.145 4.178 4.320 0.004 0.000 0.214 13 K C 1.511 178.057 176.600 -0.090 0.000 1.051 13 K CA 2.105 58.336 56.287 -0.093 0.000 0.931 13 K CB -0.840 31.621 32.500 -0.065 0.000 0.715 13 K HN 0.701 nan 8.250 nan 0.000 0.446 14 G N 0.521 109.269 108.800 -0.087 0.000 3.523 14 G HA2 0.263 4.226 3.960 0.004 0.000 0.270 14 G HA3 0.263 4.226 3.960 0.004 0.000 0.270 14 G C -0.381 174.455 174.900 -0.107 0.000 1.134 14 G CA -0.322 44.734 45.100 -0.073 0.000 0.825 14 G HN 0.028 nan 8.290 nan 0.000 0.534 15 V N 0.161 119.974 119.914 -0.169 0.000 2.667 15 V HA 0.872 4.994 4.120 0.004 0.000 0.308 15 V C -0.026 175.851 176.094 -0.362 0.000 1.048 15 V CA -0.738 61.415 62.300 -0.246 0.000 0.928 15 V CB 1.594 33.277 31.823 -0.233 0.000 1.004 15 V HN 0.374 nan 8.190 nan 0.000 0.444 16 A N 2.575 124.998 122.820 -0.662 0.000 2.520 16 A HA 1.010 5.333 4.320 0.004 0.000 0.298 16 A C -0.706 176.200 177.584 -1.130 0.000 1.051 16 A CA -0.126 51.390 52.037 -0.867 0.000 0.690 16 A CB 1.952 20.361 19.000 -0.984 0.000 1.281 16 A HN 1.686 nan 8.150 nan 0.000 0.402 17 A N 0.085 122.514 122.820 -0.652 0.000 2.572 17 A HA 0.902 5.224 4.320 0.004 0.000 0.295 17 A C -0.425 177.029 177.584 -0.216 0.000 1.072 17 A CA -0.044 51.762 52.037 -0.384 0.000 0.691 17 A CB 0.878 19.784 19.000 -0.157 0.000 1.291 17 A HN 2.666 nan 8.150 nan 0.000 0.404 18 C N -0.763 118.536 119.300 -0.001 0.000 3.307 18 C HA 0.915 5.378 4.460 0.004 0.000 0.333 18 C C -0.571 174.573 174.990 0.257 0.000 1.291 18 C CA -0.553 58.512 59.018 0.077 0.000 1.273 18 C CB 1.000 28.852 27.740 0.185 0.000 1.580 18 C HN 1.475 nan 8.230 nan 0.000 0.481 19 S N 0.892 116.734 115.700 0.236 0.000 2.571 19 S HA 0.831 5.304 4.470 0.004 0.000 0.284 19 S C -0.213 174.615 174.600 0.379 0.000 1.128 19 S CA 0.214 58.638 58.200 0.374 0.000 0.970 19 S CB 1.606 65.069 63.200 0.439 0.000 1.039 19 S HN 1.938 nan 8.310 nan 0.000 0.485 20 S N 2.726 118.690 115.700 0.441 0.000 2.652 20 S HA 0.783 5.256 4.470 0.004 0.000 0.270 20 S C 0.340 175.139 174.600 0.333 0.000 1.243 20 S CA -0.229 58.195 58.200 0.373 0.000 0.999 20 S CB 1.131 64.594 63.200 0.439 0.000 0.973 20 S HN 0.927 nan 8.310 nan 0.000 0.544 21 T N -1.969 112.701 114.554 0.192 0.000 2.807 21 T HA 0.479 4.832 4.350 0.004 0.000 0.277 21 T C 0.923 175.598 174.700 -0.042 0.000 1.006 21 T CA -0.964 61.160 62.100 0.041 0.000 1.006 21 T CB 1.082 69.843 68.868 -0.179 0.000 1.274 21 T HN 0.847 nan 8.240 nan 0.000 0.569 22 R N -0.198 120.118 120.500 -0.307 0.000 2.307 22 R HA 0.251 4.593 4.340 0.004 0.000 0.199 22 R C 0.161 176.328 176.300 -0.222 0.000 1.000 22 R CA 0.187 55.975 56.100 -0.521 0.000 1.023 22 R CB -0.654 28.952 30.300 -1.157 0.000 0.908 22 R HN 0.588 nan 8.270 nan 0.000 0.473 23 I N 1.208 121.686 120.570 -0.152 0.000 2.396 23 I HA 0.279 4.452 4.170 0.004 0.000 0.292 23 I C 0.722 176.817 176.117 -0.036 0.000 0.999 23 I CA 0.639 61.881 61.300 -0.096 0.000 1.310 23 I CB 1.747 39.680 38.000 -0.112 0.000 1.404 23 I HN 0.461 nan 8.210 nan 0.000 0.496 24 G N 3.645 112.428 108.800 -0.028 0.000 2.131 24 G HA2 -0.122 3.840 3.960 0.004 0.000 0.201 24 G HA3 -0.122 3.840 3.960 0.004 0.000 0.201 24 G C 0.153 175.046 174.900 -0.011 0.000 1.000 24 G CA -0.171 44.918 45.100 -0.018 0.000 0.680 24 G HN 1.032 nan 8.290 nan 0.000 0.514 25 G N -1.879 106.920 108.800 -0.003 0.000 2.890 25 G HA2 0.665 4.628 3.960 0.004 0.000 0.189 25 G HA3 0.665 4.628 3.960 0.004 0.000 0.189 25 G C 0.564 175.433 174.900 -0.052 0.000 1.342 25 G CA 0.483 45.578 45.100 -0.010 0.000 1.026 25 G HN 0.819 nan 8.290 nan 0.000 0.579 26 V N -0.446 119.410 119.914 -0.097 0.000 3.426 26 V HA 0.219 4.342 4.120 0.004 0.000 0.271 26 V C 0.955 176.797 176.094 -0.419 0.000 1.530 26 V CA 0.183 62.338 62.300 -0.242 0.000 1.021 26 V CB 0.736 32.428 31.823 -0.218 0.000 0.824 26 V HN 0.482 nan 8.190 nan 0.000 0.432 27 S N 1.409 117.007 115.700 -0.170 0.000 2.585 27 S HA 0.478 4.951 4.470 0.004 0.000 0.273 27 S C -0.130 174.515 174.600 0.076 0.000 1.339 27 S CA -0.054 58.146 58.200 -0.001 0.000 1.028 27 S CB 0.680 63.985 63.200 0.175 0.000 0.906 27 S HN 0.247 nan 8.310 nan 0.000 0.528 28 L N 2.711 124.044 121.223 0.184 0.000 2.399 28 L HA 0.426 4.769 4.340 0.004 0.000 0.265 28 L C -2.282 174.699 176.870 0.185 0.000 1.089 28 L CA -2.563 52.374 54.840 0.161 0.000 0.802 28 L CB 0.248 42.413 42.059 0.176 0.000 1.180 28 L HN 0.321 nan 8.230 nan 0.000 0.454 29 P HA -0.025 nan 4.420 nan 0.000 0.266 29 P C -2.058 175.226 177.300 -0.027 0.000 1.193 29 P CA -0.521 62.599 63.100 0.034 0.000 0.770 29 P CB -0.040 31.668 31.700 0.014 0.000 0.836 30 P HA 0.038 nan 4.420 nan 0.000 0.255 30 P C -0.277 176.795 177.300 -0.381 0.000 1.357 30 P CA 0.663 63.566 63.100 -0.329 0.000 0.839 30 P CB -0.044 31.392 31.700 -0.441 0.000 1.356 31 Y N 0.516 120.864 120.300 0.080 0.000 2.524 31 Y HA 0.087 4.641 4.550 0.007 0.000 0.266 31 Y C 0.927 176.992 175.900 0.276 0.000 1.180 31 Y CA -1.032 57.099 58.100 0.052 0.000 1.244 31 Y CB -0.210 38.228 38.460 -0.036 0.000 1.125 31 Y HN 0.025 nan 8.280 nan 0.000 0.524 32 D N 0.402 121.020 120.400 0.363 0.000 2.371 32 D HA -0.005 4.638 4.640 0.004 0.000 0.256 32 D C 0.821 177.266 176.300 0.241 0.000 1.193 32 D CA 0.465 54.620 54.000 0.258 0.000 0.881 32 D CB 1.810 42.682 40.800 0.120 0.000 1.143 32 D HN 0.296 nan 8.370 nan 0.000 0.473 33 S N 1.996 117.798 115.700 0.170 0.000 2.663 33 S HA 0.001 4.473 4.470 0.004 0.000 0.247 33 S C 0.878 175.599 174.600 0.201 0.000 1.074 33 S CA -0.500 57.800 58.200 0.167 0.000 0.955 33 S CB -0.025 63.203 63.200 0.045 0.000 0.901 33 S HN 0.285 nan 8.310 nan 0.000 0.505 34 L N 4.189 125.553 121.223 0.235 0.000 2.648 34 L HA 0.425 4.768 4.340 0.004 0.000 0.238 34 L C 0.032 177.140 176.870 0.397 0.000 1.316 34 L CA -0.167 54.809 54.840 0.225 0.000 1.241 34 L CB -0.601 41.541 42.059 0.139 0.000 1.499 34 L HN 0.404 nan 8.230 nan 0.000 0.411 35 N N 1.208 120.114 118.700 0.344 0.000 2.452 35 N HA 0.050 4.792 4.740 0.004 0.000 0.266 35 N C 0.613 176.151 175.510 0.047 0.000 1.175 35 N CA -0.240 52.888 53.050 0.131 0.000 0.945 35 N CB 0.714 39.170 38.487 -0.052 0.000 1.063 35 N HN 0.547 nan 8.380 nan 0.000 0.472 36 L N 2.675 123.928 121.223 0.051 0.000 2.585 36 L HA 0.249 4.592 4.340 0.004 0.000 0.226 36 L C 1.369 178.122 176.870 -0.194 0.000 1.113 36 L CA -0.289 54.549 54.840 -0.003 0.000 0.876 36 L CB 0.129 42.289 42.059 0.169 0.000 1.072 36 L HN 0.528 nan 8.230 nan 0.000 0.468 37 G N -0.376 108.297 108.800 -0.212 0.000 2.355 37 G HA2 0.392 4.355 3.960 0.004 0.000 0.276 37 G HA3 0.392 4.355 3.960 0.004 0.000 0.276 37 G C 0.715 175.412 174.900 -0.338 0.000 1.198 37 G CA 0.197 45.127 45.100 -0.283 0.000 0.876 37 G HN 0.200 nan 8.290 nan 0.000 0.478 38 A N 2.133 124.675 122.820 -0.464 0.000 2.178 38 A HA 0.202 4.525 4.320 0.004 0.000 0.211 38 A C 1.007 178.144 177.584 -0.745 0.000 1.157 38 A CA 0.496 52.173 52.037 -0.600 0.000 0.780 38 A CB -0.013 18.574 19.000 -0.688 0.000 0.828 38 A HN 0.738 nan 8.150 nan 0.000 0.476 39 H N -1.527 117.448 119.070 -0.159 0.000 2.528 39 H HA 0.263 4.822 4.556 0.004 0.000 0.256 39 H C 0.528 175.810 175.328 -0.076 0.000 1.204 39 H CA 0.080 56.063 56.048 -0.108 0.000 0.955 39 H CB 0.104 29.814 29.762 -0.088 0.000 1.817 39 H HN 0.501 nan 8.280 nan 0.000 0.579 40 C N -2.438 116.835 119.300 -0.045 0.000 3.525 40 C HA 0.706 5.168 4.460 0.004 0.000 0.289 40 C C 1.725 176.751 174.990 0.060 0.000 1.496 40 C CA -0.002 59.045 59.018 0.049 0.000 1.804 40 C CB -0.440 27.361 27.740 0.102 0.000 2.708 40 C HN 0.717 nan 8.230 nan 0.000 0.642 41 G N 1.197 109.928 108.800 -0.115 0.000 2.134 41 G HA2 -0.140 3.822 3.960 0.004 0.000 0.209 41 G HA3 -0.140 3.822 3.960 0.004 0.000 0.209 41 G C -0.468 174.215 174.900 -0.361 0.000 0.993 41 G CA 0.288 45.328 45.100 -0.101 0.000 0.669 41 G HN 0.571 nan 8.290 nan 0.000 0.519 42 D N 0.338 120.258 120.400 -0.800 0.000 2.358 42 D HA 0.271 4.914 4.640 0.004 0.000 0.244 42 D C 0.767 176.823 176.300 -0.406 0.000 1.163 42 D CA -0.546 52.887 54.000 -0.945 0.000 0.945 42 D CB 0.412 40.621 40.800 -0.986 0.000 1.152 42 D HN 0.085 nan 8.370 nan 0.000 0.451 43 N N 2.187 120.715 118.700 -0.286 0.000 2.374 43 N HA -0.036 4.707 4.740 0.004 0.000 0.269 43 N C -1.907 173.460 175.510 -0.237 0.000 1.310 43 N CA -0.966 51.919 53.050 -0.274 0.000 0.877 43 N CB 0.925 39.133 38.487 -0.466 0.000 1.096 43 N HN 0.197 nan 8.380 nan 0.000 0.484 44 P HA -0.076 nan 4.420 nan 0.000 0.218 44 P C 0.433 177.662 177.300 -0.118 0.000 1.148 44 P CA 1.023 64.028 63.100 -0.159 0.000 0.822 44 P CB 0.374 31.995 31.700 -0.132 0.000 0.784 45 D N -1.944 118.379 120.400 -0.129 0.000 2.194 45 D HA -0.110 4.533 4.640 0.004 0.000 0.204 45 D C 1.868 178.185 176.300 0.028 0.000 0.964 45 D CA 0.983 54.942 54.000 -0.068 0.000 0.846 45 D CB -0.619 40.135 40.800 -0.077 0.000 0.962 45 D HN 0.409 nan 8.370 nan 0.000 0.490 46 H N 0.055 119.083 119.070 -0.070 0.000 2.326 46 H HA -0.048 4.511 4.556 0.004 0.000 0.301 46 H C 2.293 177.572 175.328 -0.081 0.000 1.081 46 H CA 0.592 56.602 56.048 -0.063 0.000 1.334 46 H CB 0.311 30.041 29.762 -0.054 0.000 1.385 46 H HN -0.079 nan 8.280 nan 0.000 0.504 47 V N 1.080 121.000 119.914 0.009 0.000 2.332 47 V HA -0.275 3.847 4.120 0.004 0.000 0.248 47 V C 2.321 178.373 176.094 -0.070 0.000 1.055 47 V CA 2.115 64.373 62.300 -0.070 0.000 1.038 47 V CB -0.455 31.276 31.823 -0.154 0.000 0.651 47 V HN 0.492 nan 8.190 nan 0.000 0.450 48 E N 0.018 120.185 120.200 -0.056 0.000 2.077 48 E HA -0.308 4.044 4.350 0.004 0.000 0.193 48 E C 2.204 178.765 176.600 -0.065 0.000 0.989 48 E CA 1.637 58.007 56.400 -0.050 0.000 0.800 48 E CB -0.040 29.643 29.700 -0.029 0.000 0.746 48 E HN 0.636 nan 8.360 nan 0.000 0.452 49 E N 0.908 121.088 120.200 -0.034 0.000 2.077 49 E HA -0.191 4.162 4.350 0.004 0.000 0.193 49 E C 1.730 178.279 176.600 -0.085 0.000 0.989 49 E CA 1.740 58.115 56.400 -0.042 0.000 0.800 49 E CB -0.178 29.522 29.700 0.000 0.000 0.746 49 E HN 0.262 nan 8.360 nan 0.000 0.452 50 N N 0.472 119.127 118.700 -0.075 0.000 2.120 50 N HA -0.136 4.607 4.740 0.004 0.000 0.188 50 N C 1.835 177.230 175.510 -0.192 0.000 1.024 50 N CA 1.286 54.286 53.050 -0.082 0.000 0.852 50 N CB -0.339 38.138 38.487 -0.017 0.000 1.003 50 N HN 0.213 nan 8.380 nan 0.000 0.424 51 R N 1.173 121.502 120.500 -0.285 0.000 2.080 51 R HA -0.094 4.248 4.340 0.004 0.000 0.236 51 R C 2.226 177.901 176.300 -1.042 0.000 1.137 51 R CA 1.296 56.958 56.100 -0.729 0.000 0.943 51 R CB -0.263 29.731 30.300 -0.511 0.000 0.846 51 R HN 0.292 nan 8.270 nan 0.000 0.431 52 K N 1.140 121.242 120.400 -0.496 0.000 2.063 52 K HA -0.198 4.124 4.320 0.004 0.000 0.208 52 K C 2.116 178.597 176.600 -0.197 0.000 1.048 52 K CA 1.577 57.699 56.287 -0.275 0.000 0.928 52 K CB -0.003 32.430 32.500 -0.111 0.000 0.713 52 K HN 0.110 nan 8.250 nan 0.000 0.442 53 R N 0.289 120.688 120.500 -0.168 0.000 2.075 53 R HA -0.122 4.220 4.340 0.004 0.000 0.232 53 R C 2.501 178.753 176.300 -0.080 0.000 1.126 53 R CA 1.347 57.392 56.100 -0.092 0.000 0.963 53 R CB -0.406 29.855 30.300 -0.066 0.000 0.858 53 R HN 0.226 nan 8.270 nan 0.000 0.435 54 L N 0.334 121.476 121.223 -0.135 0.000 2.056 54 L HA -0.069 4.274 4.340 0.004 0.000 0.207 54 L C 1.869 178.754 176.870 0.025 0.000 1.078 54 L CA 1.581 56.393 54.840 -0.047 0.000 0.749 54 L CB -0.286 41.773 42.059 -0.000 0.000 0.901 54 L HN 0.086 nan 8.230 nan 0.000 0.433 55 F N -0.507 119.358 119.950 -0.141 0.000 2.171 55 F HA -0.211 4.319 4.527 0.004 0.000 0.300 55 F C 2.510 178.210 175.800 -0.166 0.000 1.090 55 F CA 0.275 58.140 58.000 -0.225 0.000 1.293 55 F CB -0.661 38.225 39.000 -0.189 0.000 1.013 55 F HN 0.268 nan 8.300 nan 0.000 0.486 56 A N 0.651 123.509 122.820 0.065 0.000 1.877 56 A HA -0.124 4.199 4.320 0.004 0.000 0.216 56 A C 2.391 179.986 177.584 0.017 0.000 1.186 56 A CA 1.723 53.773 52.037 0.021 0.000 0.620 56 A CB -1.159 17.843 19.000 0.005 0.000 0.822 56 A HN 0.319 nan 8.150 nan 0.000 0.443 57 A N -0.789 122.041 122.820 0.018 0.000 1.933 57 A HA 0.149 4.471 4.320 0.004 0.000 0.218 57 A C 2.233 179.845 177.584 0.046 0.000 1.175 57 A CA 1.801 53.854 52.037 0.027 0.000 0.628 57 A CB -1.082 17.934 19.000 0.027 0.000 0.814 57 A HN 0.809 nan 8.150 nan 0.000 0.444 58 G N -1.458 107.370 108.800 0.047 0.000 2.985 58 G HA2 0.090 4.052 3.960 0.004 0.000 0.209 58 G HA3 0.090 4.052 3.960 0.004 0.000 0.209 58 G C 0.467 175.455 174.900 0.146 0.000 1.165 58 G CA 0.369 45.530 45.100 0.102 0.000 0.776 58 G HN 0.497 nan 8.290 nan 0.000 0.541 59 N N -0.084 118.648 118.700 0.053 0.000 2.721 59 N HA -0.131 4.611 4.740 0.004 0.000 0.249 59 N C 0.172 175.617 175.510 -0.108 0.000 1.072 59 N CA 0.507 53.576 53.050 0.031 0.000 0.710 59 N CB -1.311 37.244 38.487 0.114 0.000 0.993 59 N HN 0.319 nan 8.380 nan 0.000 0.547 60 L N 0.909 121.908 121.223 -0.374 0.000 2.485 60 L HA 0.060 4.403 4.340 0.004 0.000 0.275 60 L C -0.270 176.231 176.870 -0.614 0.000 1.207 60 L CA -0.780 53.514 54.840 -0.910 0.000 0.855 60 L CB -0.030 41.452 42.059 -0.963 0.000 1.114 60 L HN -0.027 nan 8.230 nan 0.000 0.485 61 P HA -0.013 nan 4.420 nan 0.000 0.231 61 P C 0.111 177.224 177.300 -0.312 0.000 1.168 61 P CA 0.504 63.381 63.100 -0.373 0.000 0.779 61 P CB 0.562 32.084 31.700 -0.296 0.000 0.844 62 S N -2.183 113.269 115.700 -0.414 0.000 2.672 62 S HA 0.476 4.949 4.470 0.004 0.000 0.271 62 S C -0.841 173.495 174.600 -0.439 0.000 1.171 62 S CA -1.051 56.960 58.200 -0.315 0.000 0.817 62 S CB 1.392 64.454 63.200 -0.229 0.000 1.150 62 S HN -0.229 nan 8.310 nan 0.000 0.478 63 K N 1.875 122.072 120.400 -0.338 0.000 2.326 63 K HA 0.401 4.723 4.320 0.004 0.000 0.275 63 K C -2.419 173.874 176.600 -0.511 0.000 1.018 63 K CA -1.583 54.431 56.287 -0.455 0.000 0.962 63 K CB 0.130 32.532 32.500 -0.163 0.000 0.953 63 K HN 0.426 nan 8.250 nan 0.000 0.475 64 P HA -0.019 nan 4.420 nan 0.000 0.271 64 P C -0.531 176.419 177.300 -0.582 0.000 1.216 64 P CA -0.258 62.424 63.100 -0.696 0.000 0.776 64 P CB 0.576 31.663 31.700 -1.021 0.000 0.881 65 V N 3.937 123.637 119.914 -0.356 0.000 2.302 65 V HA 0.008 4.130 4.120 0.004 0.000 0.244 65 V C 0.490 176.485 176.094 -0.165 0.000 1.160 65 V CA -0.294 61.892 62.300 -0.190 0.000 1.127 65 V CB -1.788 29.959 31.823 -0.128 0.000 1.253 65 V HN 0.516 nan 8.190 nan 0.000 0.496 66 W N 4.328 125.636 121.300 0.013 0.000 2.223 66 W HA 0.340 5.003 4.660 0.004 0.000 0.334 66 W C 0.354 176.858 176.519 -0.025 0.000 1.334 66 W CA -0.551 56.802 57.345 0.014 0.000 1.246 66 W CB 0.319 29.814 29.460 0.059 0.000 1.184 66 W HN 0.358 nan 8.180 nan 0.000 0.563 67 L N 2.595 123.964 121.223 0.243 0.000 2.375 67 L HA 0.289 4.631 4.340 0.004 0.000 0.268 67 L C 0.271 177.189 176.870 0.081 0.000 1.058 67 L CA -1.066 53.832 54.840 0.096 0.000 0.803 67 L CB 0.690 42.778 42.059 0.047 0.000 1.212 67 L HN 0.363 nan 8.230 nan 0.000 0.451 68 E N 1.914 122.133 120.200 0.032 0.000 1.932 68 E HA 0.122 4.475 4.350 0.004 0.000 0.275 68 E C -0.923 175.670 176.600 -0.013 0.000 1.159 68 E CA -0.186 56.213 56.400 -0.001 0.000 0.905 68 E CB 0.340 30.035 29.700 -0.007 0.000 1.059 68 E HN 0.410 nan 8.360 nan 0.000 0.400 69 Q N 1.423 121.199 119.800 -0.040 0.000 2.288 69 Q HA 0.138 4.481 4.340 0.004 0.000 0.258 69 Q C 0.621 176.608 176.000 -0.021 0.000 0.957 69 Q CA -0.241 55.523 55.803 -0.065 0.000 0.919 69 Q CB 1.327 29.923 28.738 -0.237 0.000 1.185 69 Q HN 0.492 nan 8.270 nan 0.000 0.408 70 V N -0.942 118.987 119.914 0.025 0.000 3.159 70 V HA 0.193 4.316 4.120 0.004 0.000 0.333 70 V C -0.342 175.855 176.094 0.172 0.000 1.424 70 V CA -0.393 61.960 62.300 0.090 0.000 1.125 70 V CB -0.594 31.252 31.823 0.039 0.000 1.075 70 V HN 1.007 nan 8.190 nan 0.000 0.482 71 H N 0.132 119.242 119.070 0.067 0.000 2.861 71 H HA -0.123 4.436 4.556 0.004 0.000 0.289 71 H C 1.190 176.464 175.328 -0.090 0.000 1.176 71 H CA 1.070 57.118 56.048 -0.001 0.000 1.146 71 H CB -1.381 28.353 29.762 -0.046 0.000 1.330 71 H HN 0.816 nan 8.280 nan 0.000 0.379 72 G N 0.191 108.992 108.800 0.001 0.000 2.773 72 G HA2 0.485 4.447 3.960 0.004 0.000 0.186 72 G HA3 0.485 4.447 3.960 0.004 0.000 0.186 72 G C 0.605 175.479 174.900 -0.043 0.000 1.411 72 G CA -0.212 44.867 45.100 -0.034 0.000 1.054 72 G HN 0.340 nan 8.290 nan 0.000 0.579 73 K N -0.557 119.826 120.400 -0.028 0.000 2.589 73 K HA 0.306 4.628 4.320 0.004 0.000 0.198 73 K C -1.030 175.571 176.600 0.002 0.000 1.114 73 K CA -0.434 55.843 56.287 -0.017 0.000 1.070 73 K CB 0.751 33.234 32.500 -0.028 0.000 0.860 73 K HN 0.138 nan 8.250 nan 0.000 0.536 74 D N 1.534 121.938 120.400 0.007 0.000 2.264 74 D HA 0.200 4.842 4.640 0.004 0.000 0.249 74 D C -0.507 175.812 176.300 0.030 0.000 1.070 74 D CA -0.369 53.640 54.000 0.014 0.000 0.912 74 D CB 2.107 42.913 40.800 0.010 0.000 1.193 74 D HN -0.085 nan 8.370 nan 0.000 0.427 75 V N 2.548 122.483 119.914 0.034 0.000 2.409 75 V HA 0.211 4.334 4.120 0.004 0.000 0.291 75 V C -0.163 175.958 176.094 0.046 0.000 1.020 75 V CA -0.939 61.395 62.300 0.056 0.000 0.848 75 V CB 1.619 33.484 31.823 0.069 0.000 0.990 75 V HN 0.317 nan 8.190 nan 0.000 0.430 76 L N 5.908 127.155 121.223 0.040 0.000 2.281 76 L HA 0.429 4.772 4.340 0.004 0.000 0.285 76 L C 0.271 177.184 176.870 0.072 0.000 1.074 76 L CA 0.187 55.038 54.840 0.018 0.000 0.817 76 L CB 0.578 42.591 42.059 -0.076 0.000 1.168 76 L HN 0.541 nan 8.230 nan 0.000 0.434 77 K N 6.287 126.752 120.400 0.108 0.000 2.312 77 K HA 0.266 4.588 4.320 0.004 0.000 0.287 77 K C -0.273 176.444 176.600 0.196 0.000 1.062 77 K CA -0.147 56.254 56.287 0.190 0.000 0.934 77 K CB 0.612 33.207 32.500 0.160 0.000 1.027 77 K HN 0.630 nan 8.250 nan 0.000 0.478 78 L N 4.524 125.853 121.223 0.177 0.000 2.672 78 L HA -0.003 4.340 4.340 0.004 0.000 0.238 78 L C 1.518 178.528 176.870 0.232 0.000 1.392 78 L CA -0.074 54.890 54.840 0.206 0.000 1.238 78 L CB -1.074 41.041 42.059 0.093 0.000 1.548 78 L HN 0.822 nan 8.230 nan 0.000 0.423 79 T N -3.209 111.494 114.554 0.247 0.000 2.951 79 T HA 0.096 4.449 4.350 0.004 0.000 0.268 79 T C 0.940 175.665 174.700 0.042 0.000 1.073 79 T CA 0.627 62.803 62.100 0.126 0.000 1.134 79 T CB 0.214 69.142 68.868 0.101 0.000 0.884 79 T HN 0.492 nan 8.240 nan 0.000 0.479 80 G N -0.081 108.700 108.800 -0.032 0.000 2.657 80 G HA2 0.430 4.393 3.960 0.004 0.000 0.303 80 G HA3 0.430 4.393 3.960 0.004 0.000 0.303 80 G C -0.288 174.218 174.900 -0.657 0.000 1.457 80 G CA -0.659 44.296 45.100 -0.241 0.000 0.982 80 G HN -0.006 nan 8.290 nan 0.000 0.583 81 E N 0.300 120.284 120.200 -0.360 0.000 2.108 81 E HA -0.105 4.247 4.350 0.004 0.000 0.203 81 E C -1.355 175.016 176.600 -0.381 0.000 1.022 81 E CA 1.800 58.033 56.400 -0.278 0.000 0.823 81 E CB -0.566 29.079 29.700 -0.091 0.000 0.744 81 E HN 0.458 nan 8.360 nan 0.000 0.456 82 P HA 0.075 nan 4.420 nan 0.000 0.281 82 P C -1.218 175.865 177.300 -0.361 0.000 1.286 82 P CA 0.189 63.154 63.100 -0.225 0.000 0.772 82 P CB 0.229 31.854 31.700 -0.124 0.000 0.862 83 Y N 0.894 121.207 120.300 0.022 0.000 2.387 83 Y HA 0.467 5.019 4.550 0.005 0.000 0.330 83 Y C 1.664 177.577 175.900 0.023 0.000 1.133 83 Y CA -0.737 57.377 58.100 0.024 0.000 1.152 83 Y CB 1.311 39.790 38.460 0.031 0.000 1.215 83 Y HN 0.389 nan 8.280 nan 0.000 0.466 84 A N 1.459 124.387 122.820 0.180 0.000 2.119 84 A HA 0.204 4.527 4.320 0.004 0.000 0.216 84 A C 0.516 178.162 177.584 0.103 0.000 1.152 84 A CA 1.232 53.333 52.037 0.107 0.000 0.708 84 A CB -0.073 18.974 19.000 0.078 0.000 0.805 84 A HN 0.531 nan 8.150 nan 0.000 0.460 85 S N -1.650 114.128 115.700 0.131 0.000 2.639 85 S HA 0.254 4.727 4.470 0.004 0.000 0.319 85 S C -0.691 173.941 174.600 0.053 0.000 0.991 85 S CA -0.597 57.651 58.200 0.080 0.000 0.858 85 S CB 0.323 63.554 63.200 0.052 0.000 1.068 85 S HN 0.227 nan 8.310 nan 0.000 0.458 86 K N 2.224 122.640 120.400 0.025 0.000 2.446 86 K HA 0.240 4.563 4.320 0.004 0.000 0.203 86 K C 0.560 177.151 176.600 -0.015 0.000 1.027 86 K CA -0.253 56.013 56.287 -0.035 0.000 1.166 86 K CB 0.190 32.672 32.500 -0.030 0.000 0.869 86 K HN 0.401 nan 8.250 nan 0.000 0.504 87 R N 1.781 122.282 120.500 0.001 0.000 2.435 87 R HA 0.154 4.497 4.340 0.004 0.000 0.325 87 R C -0.899 175.403 176.300 0.003 0.000 1.149 87 R CA 0.026 56.128 56.100 0.003 0.000 0.995 87 R CB 0.156 30.460 30.300 0.007 0.000 1.008 87 R HN 0.150 nan 8.270 nan 0.000 0.470 88 A N 2.810 125.633 122.820 0.005 0.000 2.597 88 A HA 0.261 4.583 4.320 0.004 0.000 0.292 88 A C -1.048 176.554 177.584 0.030 0.000 1.057 88 A CA -0.849 51.197 52.037 0.014 0.000 0.674 88 A CB 1.475 20.479 19.000 0.007 0.000 1.278 88 A HN 0.616 nan 8.150 nan 0.000 0.416 89 D N -0.208 120.220 120.400 0.048 0.000 2.469 89 D HA 0.505 5.148 4.640 0.004 0.000 0.213 89 D C 0.209 176.572 176.300 0.105 0.000 1.135 89 D CA 1.092 55.147 54.000 0.092 0.000 0.834 89 D CB 1.212 42.061 40.800 0.081 0.000 1.009 89 D HN 0.886 nan 8.370 nan 0.000 0.507 90 A N 0.348 123.223 122.820 0.091 0.000 2.556 90 A HA 0.775 5.097 4.320 0.004 0.000 0.294 90 A C -0.818 176.833 177.584 0.112 0.000 1.091 90 A CA -0.664 51.449 52.037 0.126 0.000 0.704 90 A CB 1.570 20.663 19.000 0.154 0.000 1.300 90 A HN 0.042 nan 8.150 nan 0.000 0.406 91 S N -0.149 115.637 115.700 0.142 0.000 2.569 91 S HA 0.768 5.241 4.470 0.004 0.000 0.280 91 S C -1.198 173.524 174.600 0.204 0.000 1.111 91 S CA -0.577 57.699 58.200 0.126 0.000 0.887 91 S CB 1.464 64.691 63.200 0.045 0.000 1.095 91 S HN 1.596 nan 8.310 nan 0.000 0.476 92 Y N 1.029 121.357 120.300 0.047 0.000 2.442 92 Y HA 0.720 5.272 4.550 0.004 0.000 0.344 92 Y C -0.761 175.129 175.900 -0.017 0.000 0.976 92 Y CA -0.295 57.815 58.100 0.018 0.000 1.040 92 Y CB 2.059 40.508 38.460 -0.018 0.000 1.228 92 Y HN 0.987 nan 8.280 nan 0.000 0.451 93 S N 3.754 118.952 115.700 -0.838 0.000 2.548 93 S HA 0.357 4.829 4.470 0.004 0.000 0.276 93 S C -0.898 173.249 174.600 -0.754 0.000 1.129 93 S CA -0.662 57.203 58.200 -0.559 0.000 0.931 93 S CB 0.660 63.732 63.200 -0.212 0.000 1.068 93 S HN 0.860 nan 8.310 nan 0.000 0.480 94 N N 1.734 120.183 118.700 -0.418 0.000 2.197 94 N HA 0.166 4.909 4.740 0.004 0.000 0.228 94 N C -0.662 174.784 175.510 -0.107 0.000 1.212 94 N CA -0.280 52.623 53.050 -0.244 0.000 0.883 94 N CB 0.528 38.945 38.487 -0.118 0.000 1.107 94 N HN 0.380 nan 8.380 nan 0.000 0.519 95 T N 2.319 116.821 114.554 -0.086 0.000 2.749 95 T HA 0.415 4.767 4.350 0.004 0.000 0.287 95 T C -2.782 171.909 174.700 -0.016 0.000 0.970 95 T CA -1.276 60.803 62.100 -0.034 0.000 0.980 95 T CB 1.828 70.688 68.868 -0.014 0.000 0.924 95 T HN 0.001 nan 8.240 nan 0.000 0.456 96 P HA 0.274 nan 4.420 nan 0.000 0.267 96 P C 1.082 178.396 177.300 0.024 0.000 1.205 96 P CA 0.759 63.873 63.100 0.024 0.000 0.765 96 P CB 0.428 32.137 31.700 0.015 0.000 0.828 97 G N 1.803 110.637 108.800 0.056 0.000 2.213 97 G HA2 -0.210 3.752 3.960 0.004 0.000 0.236 97 G HA3 -0.210 3.752 3.960 0.004 0.000 0.236 97 G C 0.304 175.167 174.900 -0.061 0.000 0.991 97 G CA -0.098 44.997 45.100 -0.009 0.000 0.629 97 G HN 0.575 nan 8.290 nan 0.000 0.517 98 T N 1.610 116.158 114.554 -0.010 0.000 2.761 98 T HA 0.487 4.839 4.350 0.004 0.000 0.296 98 T C 0.383 175.084 174.700 0.002 0.000 0.934 98 T CA -0.036 62.050 62.100 -0.025 0.000 1.091 98 T CB 2.025 70.892 68.868 -0.001 0.000 0.896 98 T HN 0.427 nan 8.240 nan 0.000 0.515 99 V N 4.281 124.145 119.914 -0.084 0.000 2.348 99 V HA 0.165 4.287 4.120 0.004 0.000 0.270 99 V C 0.586 176.673 176.094 -0.012 0.000 1.037 99 V CA -0.947 61.330 62.300 -0.038 0.000 0.872 99 V CB 0.412 32.068 31.823 -0.279 0.000 1.002 99 V HN 1.028 nan 8.190 nan 0.000 0.464 100 C N 5.143 124.499 119.300 0.093 0.000 2.632 100 C HA 0.712 5.175 4.460 0.004 0.000 0.415 100 C C 0.801 175.802 174.990 0.018 0.000 1.332 100 C CA -0.245 58.803 59.018 0.050 0.000 1.874 100 C CB -0.574 27.228 27.740 0.104 0.000 2.596 100 C HN 1.017 nan 8.230 nan 0.000 0.590 101 A N 3.326 126.074 122.820 -0.120 0.000 2.520 101 A HA 0.876 5.199 4.320 0.004 0.000 0.298 101 A C -0.540 176.957 177.584 -0.145 0.000 1.051 101 A CA -0.345 51.502 52.037 -0.317 0.000 0.690 101 A CB 1.172 19.738 19.000 -0.725 0.000 1.281 101 A HN 1.460 nan 8.150 nan 0.000 0.402 105 A N 1.465 124.363 122.820 0.130 0.000 3.422 105 A HA 0.705 5.028 4.320 0.004 0.000 0.271 105 A C 0.209 177.893 177.584 0.166 0.000 1.104 105 A CA 0.014 52.164 52.037 0.188 0.000 0.899 105 A CB -0.502 18.650 19.000 0.253 0.000 1.309 105 A HN 0.908 nan 8.150 nan 0.000 0.580 106 D N -1.367 119.075 120.400 0.070 0.000 1.598 106 D HA -0.131 4.512 4.640 0.004 0.000 0.258 106 D C 0.296 176.533 176.300 -0.105 0.000 0.571 106 D CA 0.994 54.992 54.000 -0.003 0.000 1.076 106 D CB -1.354 39.496 40.800 0.083 0.000 1.466 106 D HN 0.546 nan 8.370 nan 0.000 0.800 107 C N 1.992 121.288 119.300 -0.008 0.000 2.679 107 C HA 0.411 4.873 4.460 0.004 0.000 0.417 107 C C 0.909 175.846 174.990 -0.090 0.000 1.302 107 C CA -0.526 58.465 59.018 -0.046 0.000 1.973 107 C CB -0.402 27.389 27.740 0.084 0.000 2.715 107 C HN 0.386 nan 8.230 nan 0.000 0.628 108 L N 6.438 127.565 121.223 -0.160 0.000 2.369 108 L HA 0.358 4.700 4.340 0.004 0.000 0.279 108 L C -2.195 174.623 176.870 -0.087 0.000 1.108 108 L CA -1.126 53.618 54.840 -0.160 0.000 0.852 108 L CB 0.100 42.045 42.059 -0.190 0.000 1.169 108 L HN 0.448 nan 8.230 nan 0.000 0.452 109 P HA 0.283 nan 4.420 nan 0.000 0.285 109 P C -1.356 175.888 177.300 -0.093 0.000 1.259 109 P CA -0.291 62.792 63.100 -0.028 0.000 0.794 109 P CB 1.521 33.230 31.700 0.015 0.000 0.940 110 V N 4.557 124.440 119.914 -0.052 0.000 2.531 110 V HA 0.394 4.516 4.120 0.004 0.000 0.301 110 V C 0.091 176.126 176.094 -0.097 0.000 1.034 110 V CA -0.625 61.578 62.300 -0.162 0.000 0.865 110 V CB 1.743 33.419 31.823 -0.245 0.000 0.995 110 V HN 0.370 nan 8.190 nan 0.000 0.424 111 L N 4.698 125.885 121.223 -0.061 0.000 2.317 111 L HA 0.673 5.015 4.340 0.004 0.000 0.281 111 L C -1.115 175.806 176.870 0.086 0.000 1.024 111 L CA -0.273 54.639 54.840 0.119 0.000 0.810 111 L CB 1.701 43.891 42.059 0.218 0.000 1.240 111 L HN 0.458 nan 8.230 nan 0.000 0.427 112 F N 1.567 121.778 119.950 0.435 0.000 2.563 112 F HA 0.675 5.205 4.527 0.005 0.000 0.316 112 F C 0.146 176.202 175.800 0.426 0.000 1.076 112 F CA -0.678 57.560 58.000 0.397 0.000 0.921 112 F CB 2.015 41.143 39.000 0.213 0.000 1.209 112 F HN 0.558 nan 8.300 nan 0.000 0.462 113 C N 0.951 120.534 119.300 0.471 0.000 3.288 113 C HA 0.722 5.184 4.460 0.004 0.000 0.318 113 C C -1.338 173.792 174.990 0.233 0.000 1.356 113 C CA -1.096 58.113 59.018 0.319 0.000 1.359 113 C CB 1.394 29.140 27.740 0.010 0.000 1.688 113 C HN 0.866 nan 8.230 nan 0.000 0.467 114 N N 0.817 119.664 118.700 0.245 0.000 2.466 114 N HA 0.409 5.152 4.740 0.004 0.000 0.294 114 N C 0.638 176.156 175.510 0.013 0.000 1.129 114 N CA -0.781 52.363 53.050 0.156 0.000 0.931 114 N CB 0.899 39.533 38.487 0.245 0.000 1.193 114 N HN 0.846 nan 8.380 nan 0.000 0.500 115 R N 0.740 121.236 120.500 -0.007 0.000 2.105 115 R HA -0.097 4.246 4.340 0.004 0.000 0.239 115 R C 1.638 177.910 176.300 -0.047 0.000 1.135 115 R CA 1.685 57.753 56.100 -0.054 0.000 0.967 115 R CB -0.769 29.513 30.300 -0.030 0.000 0.861 115 R HN 0.734 nan 8.270 nan 0.000 0.442 116 A N 0.909 123.723 122.820 -0.011 0.000 2.125 116 A HA 0.059 4.382 4.320 0.004 0.000 0.219 116 A C 1.526 179.094 177.584 -0.027 0.000 1.156 116 A CA 1.064 53.093 52.037 -0.013 0.000 0.671 116 A CB -0.521 18.484 19.000 0.008 0.000 0.794 116 A HN 0.522 nan 8.150 nan 0.000 0.459 117 G N -1.074 107.705 108.800 -0.035 0.000 2.256 117 G HA2 -0.240 3.723 3.960 0.004 0.000 0.272 117 G HA3 -0.240 3.723 3.960 0.004 0.000 0.272 117 G C 0.587 175.463 174.900 -0.041 0.000 1.076 117 G CA 1.300 46.367 45.100 -0.056 0.000 0.882 117 G HN 1.421 nan 8.290 nan 0.000 0.497 118 T N -3.447 111.092 114.554 -0.025 0.000 3.004 118 T HA 0.500 4.852 4.350 0.004 0.000 0.266 118 T C 0.334 174.982 174.700 -0.087 0.000 0.986 118 T CA 0.728 62.805 62.100 -0.038 0.000 0.902 118 T CB 0.446 69.304 68.868 -0.017 0.000 1.118 118 T HN 0.950 nan 8.240 nan 0.000 0.522 119 E N 0.867 121.003 120.200 -0.106 0.000 2.352 119 E HA 0.616 4.969 4.350 0.004 0.000 0.280 119 E C -1.197 175.279 176.600 -0.207 0.000 0.930 119 E CA -1.339 54.868 56.400 -0.321 0.000 0.765 119 E CB 2.623 32.013 29.700 -0.517 0.000 1.219 119 E HN 0.184 nan 8.360 nan 0.000 0.434 120 V N -1.706 118.020 119.914 -0.313 0.000 3.102 120 V HA 1.017 5.139 4.120 0.004 0.000 0.312 120 V C -0.874 175.260 176.094 0.068 0.000 1.135 120 V CA -0.595 61.730 62.300 0.041 0.000 1.022 120 V CB 1.494 33.356 31.823 0.065 0.000 1.056 120 V HN 1.080 nan 8.190 nan 0.000 0.436 121 A N 1.152 124.237 122.820 0.442 0.000 2.574 121 A HA 1.026 5.349 4.320 0.004 0.000 0.297 121 A C -0.530 177.335 177.584 0.468 0.000 1.062 121 A CA -0.229 52.099 52.037 0.485 0.000 0.686 121 A CB 1.582 21.061 19.000 0.798 0.000 1.285 121 A HN 2.530 nan 8.150 nan 0.000 0.403 122 A N 0.846 123.868 122.820 0.337 0.000 2.371 122 A HA 0.782 5.105 4.320 0.004 0.000 0.311 122 A C -1.075 176.656 177.584 0.245 0.000 1.068 122 A CA -0.532 51.660 52.037 0.259 0.000 0.744 122 A CB 1.442 20.537 19.000 0.157 0.000 1.239 122 A HN 1.552 nan 8.150 nan 0.000 0.435 123 V N 3.145 123.190 119.914 0.217 0.000 2.638 123 V HA 0.340 4.462 4.120 0.004 0.000 0.306 123 V C -0.303 175.874 176.094 0.138 0.000 1.052 123 V CA -0.575 61.840 62.300 0.191 0.000 0.885 123 V CB 1.782 33.748 31.823 0.237 0.000 0.999 123 V HN 0.978 nan 8.190 nan 0.000 0.424 124 H N 4.724 123.806 119.070 0.020 0.000 2.741 124 H HA 0.621 5.179 4.556 0.004 0.000 0.282 124 H C -0.361 174.935 175.328 -0.052 0.000 1.122 124 H CA -0.356 55.669 56.048 -0.039 0.000 1.293 124 H CB 1.311 31.021 29.762 -0.087 0.000 1.415 124 H HN 0.764 nan 8.280 nan 0.000 0.472 125 A N 5.267 127.897 122.820 -0.317 0.000 2.801 125 A HA 0.394 4.717 4.320 0.004 0.000 0.344 125 A C 0.871 178.292 177.584 -0.271 0.000 1.322 125 A CA -0.208 51.679 52.037 -0.250 0.000 0.913 125 A CB -0.158 18.805 19.000 -0.061 0.000 1.140 125 A HN 0.836 nan 8.150 nan 0.000 0.487 126 G N 0.759 109.302 108.800 -0.427 0.000 2.667 126 G HA2 0.245 4.208 3.960 0.004 0.000 0.250 126 G HA3 0.245 4.208 3.960 0.004 0.000 0.250 126 G C 1.031 175.965 174.900 0.057 0.000 1.212 126 G CA 0.013 45.042 45.100 -0.118 0.000 0.874 126 G HN 0.977 nan 8.290 nan 0.000 0.561 127 W N 1.155 122.572 121.300 0.196 0.000 2.342 127 W HA -0.157 4.505 4.660 0.004 0.000 0.297 127 W C 1.822 178.476 176.519 0.225 0.000 1.213 127 W CA 0.911 58.486 57.345 0.384 0.000 1.251 127 W CB -0.449 29.366 29.460 0.591 0.000 1.136 127 W HN 0.610 nan 8.180 nan 0.000 0.526 128 R N 1.262 121.289 120.500 -0.789 0.000 2.066 128 R HA -0.059 4.284 4.340 0.004 0.000 0.232 128 R C 2.817 178.905 176.300 -0.353 0.000 1.131 128 R CA 2.298 57.863 56.100 -0.893 0.000 0.955 128 R CB -0.971 28.716 30.300 -1.022 0.000 0.851 128 R HN 0.256 nan 8.270 nan 0.000 0.432 129 G N 1.089 109.749 108.800 -0.233 0.000 2.402 129 G HA2 -0.255 3.707 3.960 0.004 0.000 0.216 129 G HA3 -0.255 3.707 3.960 0.004 0.000 0.216 129 G C 1.284 176.151 174.900 -0.054 0.000 1.162 129 G CA 0.578 45.600 45.100 -0.131 0.000 0.777 129 G HN 0.280 nan 8.290 nan 0.000 0.539 130 L N 0.716 121.951 121.223 0.020 0.000 1.989 130 L HA -0.083 4.260 4.340 0.004 0.000 0.211 130 L C 2.831 179.773 176.870 0.120 0.000 1.071 130 L CA 2.070 56.996 54.840 0.142 0.000 0.749 130 L CB -1.057 41.189 42.059 0.312 0.000 0.890 130 L HN 0.292 nan 8.230 nan 0.000 0.431 131 C N -0.539 118.734 119.300 -0.044 0.000 2.413 131 C HA -0.105 4.357 4.460 0.004 0.000 0.276 131 C C 2.872 177.751 174.990 -0.185 0.000 1.248 131 C CA 0.934 59.708 59.018 -0.406 0.000 1.742 131 C CB -1.396 25.858 27.740 -0.811 0.000 2.017 131 C HN 0.663 nan 8.230 nan 0.000 0.481 132 A N -1.395 121.342 122.820 -0.138 0.000 2.167 132 A HA 0.412 4.734 4.320 0.004 0.000 0.214 132 A C 1.608 179.166 177.584 -0.044 0.000 1.151 132 A CA 1.462 53.443 52.037 -0.093 0.000 0.735 132 A CB -0.700 18.238 19.000 -0.104 0.000 0.802 132 A HN 1.641 nan 8.150 nan 0.000 0.467 133 G N -1.713 107.078 108.800 -0.016 0.000 2.181 133 G HA2 -0.148 3.815 3.960 0.004 0.000 0.152 133 G HA3 -0.148 3.815 3.960 0.004 0.000 0.152 133 G C 0.782 175.694 174.900 0.021 0.000 1.026 133 G CA 0.488 45.596 45.100 0.013 0.000 0.699 133 G HN 0.893 nan 8.290 nan 0.000 0.497 134 V N 0.310 120.238 119.914 0.024 0.000 2.392 134 V HA -0.120 4.003 4.120 0.004 0.000 0.249 134 V C 2.622 178.761 176.094 0.076 0.000 1.059 134 V CA 2.815 65.138 62.300 0.038 0.000 1.051 134 V CB -0.227 31.610 31.823 0.024 0.000 0.658 134 V HN 0.553 nan 8.190 nan 0.000 0.455 135 L N -0.640 120.645 121.223 0.103 0.000 2.072 135 L HA -0.104 4.239 4.340 0.004 0.000 0.205 135 L C 2.559 179.454 176.870 0.042 0.000 1.079 135 L CA 1.682 56.615 54.840 0.155 0.000 0.752 135 L CB -0.617 41.575 42.059 0.223 0.000 0.906 135 L HN 0.298 nan 8.230 nan 0.000 0.436 136 E N 0.041 120.260 120.200 0.032 0.000 2.110 136 E HA -0.201 4.151 4.350 0.004 0.000 0.193 136 E C 2.147 178.729 176.600 -0.030 0.000 0.988 136 E CA 0.932 57.328 56.400 -0.008 0.000 0.804 136 E CB -0.029 29.676 29.700 0.009 0.000 0.745 136 E HN 0.342 nan 8.360 nan 0.000 0.458 137 E N -0.076 120.118 120.200 -0.010 0.000 2.107 137 E HA -0.089 4.263 4.350 0.004 0.000 0.191 137 E C 2.085 178.675 176.600 -0.016 0.000 0.982 137 E CA 1.248 57.640 56.400 -0.013 0.000 0.809 137 E CB -0.162 29.539 29.700 0.002 0.000 0.756 137 E HN 0.288 nan 8.360 nan 0.000 0.459 138 T N 1.356 115.906 114.554 -0.007 0.000 2.737 138 T HA -0.101 4.251 4.350 0.004 0.000 0.265 138 T C 2.232 176.885 174.700 -0.078 0.000 1.038 138 T CA 1.198 63.303 62.100 0.007 0.000 1.144 138 T CB -0.348 68.552 68.868 0.053 0.000 0.866 138 T HN -0.041 nan 8.240 nan 0.000 0.434 139 V N 2.425 122.162 119.914 -0.295 0.000 2.287 139 V HA -0.205 3.917 4.120 0.004 0.000 0.248 139 V C 2.874 178.909 176.094 -0.099 0.000 1.053 139 V CA 2.111 64.181 62.300 -0.382 0.000 1.027 139 V CB -1.094 30.503 31.823 -0.377 0.000 0.646 139 V HN 0.705 nan 8.190 nan 0.000 0.447 140 S N -1.057 114.604 115.700 -0.066 0.000 2.440 140 S HA -0.249 4.224 4.470 0.004 0.000 0.238 140 S C 1.819 176.393 174.600 -0.043 0.000 1.010 140 S CA 1.806 59.983 58.200 -0.037 0.000 0.972 140 S CB -1.041 62.134 63.200 -0.041 0.000 0.774 140 S HN 0.602 nan 8.310 nan 0.000 0.501 141 C N 0.319 119.586 119.300 -0.055 0.000 2.456 141 C HA 0.354 4.817 4.460 0.004 0.000 0.279 141 C C 0.896 175.669 174.990 -0.362 0.000 1.427 141 C CA -0.540 58.305 59.018 -0.288 0.000 1.778 141 C CB -1.708 25.751 27.740 -0.468 0.000 1.842 141 C HN 0.589 nan 8.230 nan 0.000 0.531 142 F N 0.439 120.259 119.950 -0.218 0.000 2.456 142 F HA 0.338 4.867 4.527 0.004 0.000 0.358 142 F C 1.427 177.207 175.800 -0.033 0.000 1.095 142 F CA -0.111 57.875 58.000 -0.023 0.000 1.216 142 F CB 0.784 39.804 39.000 0.033 0.000 1.125 142 F HN 0.127 nan 8.300 nan 0.000 0.549 143 A N 2.347 125.231 122.820 0.106 0.000 1.902 143 A HA -0.130 4.193 4.320 0.004 0.000 0.217 143 A C 1.139 178.791 177.584 0.113 0.000 1.181 143 A CA 0.933 53.016 52.037 0.076 0.000 0.623 143 A CB -0.418 18.613 19.000 0.052 0.000 0.818 143 A HN 0.671 nan 8.150 nan 0.000 0.443 144 D N 0.213 120.722 120.400 0.181 0.000 2.362 144 D HA 0.172 4.815 4.640 0.004 0.000 0.238 144 D C 0.020 176.394 176.300 0.124 0.000 1.212 144 D CA 0.278 54.373 54.000 0.157 0.000 0.902 144 D CB 0.454 41.374 40.800 0.201 0.000 1.180 144 D HN -0.081 nan 8.370 nan 0.000 0.445 145 K N 1.586 122.032 120.400 0.076 0.000 2.185 145 K HA 0.212 4.534 4.320 0.004 0.000 0.271 145 K C -1.582 175.033 176.600 0.024 0.000 1.013 145 K CA -1.919 54.394 56.287 0.043 0.000 0.943 145 K CB 0.370 32.889 32.500 0.031 0.000 0.998 145 K HN 0.117 nan 8.250 nan 0.000 0.468 146 P HA -0.190 nan 4.420 nan 0.000 0.218 146 P C 0.680 177.978 177.300 -0.004 0.000 1.148 146 P CA 1.268 64.349 63.100 -0.031 0.000 0.822 146 P CB 0.176 31.858 31.700 -0.030 0.000 0.784 147 E N -0.334 119.873 120.200 0.011 0.000 2.147 147 E HA -0.246 4.107 4.350 0.004 0.000 0.199 147 E C 1.197 177.816 176.600 0.031 0.000 1.005 147 E CA 1.339 57.752 56.400 0.021 0.000 0.810 147 E CB -1.098 28.614 29.700 0.020 0.000 0.736 147 E HN 0.221 nan 8.360 nan 0.000 0.460 148 N N 0.252 118.972 118.700 0.033 0.000 2.336 148 N HA 0.176 4.919 4.740 0.004 0.000 0.189 148 N C -0.140 175.400 175.510 0.051 0.000 1.113 148 N CA 0.286 53.363 53.050 0.044 0.000 0.858 148 N CB 0.360 38.878 38.487 0.053 0.000 0.970 148 N HN 0.237 nan 8.380 nan 0.000 0.471 149 I N 1.610 122.200 120.570 0.034 0.000 2.342 149 I HA 0.178 4.351 4.170 0.004 0.000 0.291 149 I C -0.006 176.185 176.117 0.123 0.000 1.010 149 I CA -0.461 60.852 61.300 0.022 0.000 1.308 149 I CB 1.157 39.061 38.000 -0.160 0.000 1.400 149 I HN -0.270 nan 8.210 nan 0.000 0.488 150 L N 6.204 127.528 121.223 0.168 0.000 2.325 150 L HA 0.746 5.088 4.340 0.004 0.000 0.279 150 L C 0.080 177.253 176.870 0.504 0.000 1.054 150 L CA -0.563 54.464 54.840 0.312 0.000 0.804 150 L CB 1.451 43.553 42.059 0.072 0.000 1.200 150 L HN 0.636 nan 8.230 nan 0.000 0.436 151 A N 2.354 125.521 122.820 0.578 0.000 2.359 151 A HA 0.533 4.855 4.320 0.004 0.000 0.303 151 A C -1.900 175.950 177.584 0.444 0.000 1.066 151 A CA -0.360 51.865 52.037 0.313 0.000 0.730 151 A CB 1.040 20.068 19.000 0.047 0.000 1.211 151 A HN 0.745 nan 8.150 nan 0.000 0.439 152 W N 4.260 125.521 121.300 -0.066 0.000 2.475 152 W HA 0.629 5.291 4.660 0.004 0.000 0.317 152 W C -1.423 174.934 176.519 -0.271 0.000 1.046 152 W CA -0.680 56.487 57.345 -0.297 0.000 1.215 152 W CB 1.199 30.068 29.460 -0.985 0.000 1.335 152 W HN 0.564 nan 8.180 nan 0.000 0.471 153 L N 7.674 128.440 121.223 -0.761 0.000 2.283 153 L HA 0.469 4.812 4.340 0.004 0.000 0.287 153 L C 1.109 177.196 176.870 -1.305 0.000 1.073 153 L CA -0.493 53.907 54.840 -0.733 0.000 0.822 153 L CB 0.068 41.880 42.059 -0.411 0.000 1.186 153 L HN 0.645 nan 8.230 nan 0.000 0.436 154 G N 3.864 112.021 108.800 -1.072 0.000 2.588 154 G HA2 0.428 4.391 3.960 0.004 0.000 0.281 154 G HA3 0.428 4.391 3.960 0.004 0.000 0.281 154 G C -2.646 171.978 174.900 -0.460 0.000 1.236 154 G CA -1.269 43.181 45.100 -1.082 0.000 0.969 154 G HN 0.346 nan 8.290 nan 0.000 0.504 155 P HA 0.395 nan 4.420 nan 0.000 0.271 155 P C -0.340 176.773 177.300 -0.313 0.000 1.233 155 P CA 0.277 63.149 63.100 -0.380 0.000 0.764 155 P CB 1.211 32.416 31.700 -0.825 0.000 0.825 156 A N 3.943 126.648 122.820 -0.192 0.000 2.564 156 A HA 0.588 4.911 4.320 0.004 0.000 0.288 156 A C -0.730 176.710 177.584 -0.240 0.000 1.164 156 A CA -0.987 50.898 52.037 -0.252 0.000 0.712 156 A CB 0.824 19.598 19.000 -0.377 0.000 1.303 156 A HN 0.544 nan 8.150 nan 0.000 0.418 157 I N 1.731 122.134 120.570 -0.277 0.000 2.587 157 I HA 0.393 4.565 4.170 0.004 0.000 0.284 157 I C 0.918 176.888 176.117 -0.245 0.000 1.134 157 I CA 0.377 61.560 61.300 -0.195 0.000 1.410 157 I CB 0.250 38.139 38.000 -0.184 0.000 1.392 157 I HN 0.723 nan 8.210 nan 0.000 0.545 158 G N 7.425 116.176 108.800 -0.081 0.000 2.580 158 G HA2 0.295 4.257 3.960 0.004 0.000 0.278 158 G HA3 0.295 4.257 3.960 0.004 0.000 0.278 158 G C -1.753 173.129 174.900 -0.031 0.000 1.212 158 G CA -0.860 44.219 45.100 -0.035 0.000 0.939 158 G HN 0.575 nan 8.290 nan 0.000 0.513 159 P HA -0.055 nan 4.420 nan 0.000 0.228 159 P C 1.123 178.386 177.300 -0.061 0.000 1.151 159 P CA 0.778 63.853 63.100 -0.041 0.000 0.770 159 P CB 0.256 31.934 31.700 -0.037 0.000 0.786 160 R N -0.755 119.714 120.500 -0.052 0.000 2.300 160 R HA 0.306 4.649 4.340 0.004 0.000 0.199 160 R C 1.851 178.056 176.300 -0.158 0.000 0.920 160 R CA 0.768 56.813 56.100 -0.092 0.000 1.046 160 R CB -0.007 30.266 30.300 -0.046 0.000 0.984 160 R HN 0.145 nan 8.270 nan 0.000 0.493 161 A N 0.226 122.954 122.820 -0.153 0.000 2.226 161 A HA 0.126 4.449 4.320 0.004 0.000 0.207 161 A C 0.191 177.673 177.584 -0.170 0.000 1.293 161 A CA -0.376 51.475 52.037 -0.310 0.000 0.968 161 A CB 0.339 19.074 19.000 -0.442 0.000 1.044 161 A HN 0.191 nan 8.150 nan 0.000 0.493 162 F N 2.919 122.731 119.950 -0.231 0.000 2.619 162 F HA 0.338 4.866 4.527 0.002 0.000 0.350 162 F C 0.336 176.055 175.800 -0.134 0.000 1.259 162 F CA -1.241 56.659 58.000 -0.166 0.000 1.204 162 F CB -0.768 38.133 39.000 -0.164 0.000 1.556 162 F HN 0.268 nan 8.300 nan 0.000 0.650 163 E N 3.935 124.074 120.200 -0.102 0.000 2.259 163 E HA 0.443 4.795 4.350 0.004 0.000 0.281 163 E C -0.932 175.499 176.600 -0.281 0.000 1.037 163 E CA -0.419 55.873 56.400 -0.179 0.000 0.854 163 E CB 1.099 30.756 29.700 -0.072 0.000 1.051 163 E HN 0.430 nan 8.360 nan 0.000 0.409 164 V N 1.052 120.777 119.914 -0.316 0.000 3.001 164 V HA 0.789 4.911 4.120 0.004 0.000 0.314 164 V C 0.413 176.413 176.094 -0.157 0.000 1.099 164 V CA -0.768 61.322 62.300 -0.351 0.000 0.989 164 V CB 1.511 32.988 31.823 -0.577 0.000 1.040 164 V HN 0.666 nan 8.190 nan 0.000 0.434 165 G N 0.532 109.228 108.800 -0.173 0.000 2.606 165 G HA2 0.484 4.446 3.960 0.004 0.000 0.252 165 G HA3 0.484 4.446 3.960 0.004 0.000 0.252 165 G C 1.039 175.899 174.900 -0.066 0.000 1.206 165 G CA -0.118 44.929 45.100 -0.089 0.000 0.861 165 G HN 1.683 nan 8.290 nan 0.000 0.561 166 A N 0.081 122.911 122.820 0.016 0.000 1.978 166 A HA -0.088 4.234 4.320 0.004 0.000 0.220 166 A C 2.214 179.717 177.584 -0.135 0.000 1.170 166 A CA 2.051 54.105 52.037 0.028 0.000 0.636 166 A CB -0.339 18.712 19.000 0.084 0.000 0.810 166 A HN 0.765 nan 8.150 nan 0.000 0.448 167 E N 0.580 120.711 120.200 -0.116 0.000 2.077 167 E HA -0.134 4.219 4.350 0.004 0.000 0.193 167 E C 1.908 178.398 176.600 -0.184 0.000 0.989 167 E CA 1.728 58.059 56.400 -0.114 0.000 0.800 167 E CB -1.199 28.471 29.700 -0.050 0.000 0.746 167 E HN 0.325 nan 8.360 nan 0.000 0.452 168 V N 2.125 121.846 119.914 -0.321 0.000 2.255 168 V HA -0.263 3.860 4.120 0.004 0.000 0.247 168 V C 2.949 178.890 176.094 -0.255 0.000 1.051 168 V CA 2.338 64.369 62.300 -0.449 0.000 1.018 168 V CB -0.840 30.510 31.823 -0.789 0.000 0.641 168 V HN 0.305 nan 8.190 nan 0.000 0.445 169 R N 0.053 120.173 120.500 -0.634 0.000 2.091 169 R HA -0.236 4.107 4.340 0.004 0.000 0.238 169 R C 2.264 178.201 176.300 -0.604 0.000 1.136 169 R CA 2.194 57.518 56.100 -1.293 0.000 0.959 169 R CB -0.273 29.020 30.300 -1.679 0.000 0.856 169 R HN 0.629 nan 8.270 nan 0.000 0.437 170 E N -0.117 119.860 120.200 -0.372 0.000 2.058 170 E HA -0.200 4.152 4.350 0.004 0.000 0.194 170 E C 1.983 178.523 176.600 -0.100 0.000 0.997 170 E CA 1.398 57.677 56.400 -0.200 0.000 0.801 170 E CB -0.162 29.455 29.700 -0.138 0.000 0.746 170 E HN 0.517 nan 8.360 nan 0.000 0.450 171 A N 0.739 123.520 122.820 -0.065 0.000 1.917 171 A HA -0.157 4.166 4.320 0.004 0.000 0.219 171 A C 0.950 178.507 177.584 -0.045 0.000 1.182 171 A CA 1.034 53.051 52.037 -0.032 0.000 0.633 171 A CB -0.621 18.394 19.000 0.025 0.000 0.819 171 A HN 0.112 nan 8.150 nan 0.000 0.448 175 V N 0.671 120.601 119.914 0.026 0.000 2.825 175 V HA 0.195 4.317 4.120 0.004 0.000 0.246 175 V C 0.254 176.378 176.094 0.050 0.000 1.068 175 V CA 1.942 64.259 62.300 0.029 0.000 1.088 175 V CB 0.575 32.409 31.823 0.018 0.000 0.733 175 V HN 0.620 nan 8.190 nan 0.000 0.468 176 D N -1.299 119.147 120.400 0.076 0.000 2.354 176 D HA 0.376 5.019 4.640 0.004 0.000 0.230 176 D C 0.565 176.915 176.300 0.083 0.000 1.361 176 D CA 0.313 54.361 54.000 0.079 0.000 0.992 176 D CB 1.309 42.170 40.800 0.101 0.000 1.409 176 D HN 0.047 nan 8.370 nan 0.000 0.573 177 A N 3.781 126.633 122.820 0.054 0.000 1.978 177 A HA -0.169 4.154 4.320 0.004 0.000 0.220 177 A C 1.663 179.276 177.584 0.048 0.000 1.170 177 A CA 1.271 53.334 52.037 0.042 0.000 0.636 177 A CB -0.207 18.807 19.000 0.024 0.000 0.810 177 A HN 0.541 nan 8.150 nan 0.000 0.448 178 K N 0.279 120.709 120.400 0.050 0.000 2.574 178 K HA 0.177 4.500 4.320 0.004 0.000 0.193 178 K C 1.802 178.438 176.600 0.060 0.000 1.035 178 K CA 0.571 56.885 56.287 0.045 0.000 0.982 178 K CB -0.275 32.245 32.500 0.033 0.000 0.795 178 K HN 0.438 nan 8.250 nan 0.000 0.491 179 A N 1.035 123.916 122.820 0.102 0.000 2.032 179 A HA -0.255 4.067 4.320 0.004 0.000 0.221 179 A C 2.231 179.925 177.584 0.183 0.000 1.165 179 A CA 1.969 54.097 52.037 0.152 0.000 0.645 179 A CB -0.748 18.426 19.000 0.289 0.000 0.807 179 A HN 0.321 nan 8.150 nan 0.000 0.453 180 S N -0.162 115.618 115.700 0.133 0.000 2.389 180 S HA -0.213 4.259 4.470 0.004 0.000 0.231 180 S C 2.060 176.723 174.600 0.105 0.000 1.052 180 S CA 1.842 60.108 58.200 0.109 0.000 1.053 180 S CB -0.482 62.738 63.200 0.033 0.000 0.886 180 S HN 0.980 nan 8.310 nan 0.000 0.456 181 A N 0.339 123.187 122.820 0.047 0.000 2.125 181 A HA 0.319 4.642 4.320 0.004 0.000 0.219 181 A C 2.158 179.715 177.584 -0.045 0.000 1.156 181 A CA 1.519 53.560 52.037 0.008 0.000 0.671 181 A CB -0.817 18.180 19.000 -0.005 0.000 0.794 181 A HN 0.767 nan 8.150 nan 0.000 0.459 182 A N -1.526 121.224 122.820 -0.116 0.000 2.218 182 A HA 0.484 4.806 4.320 0.004 0.000 0.209 182 A C 0.177 177.398 177.584 -0.605 0.000 1.168 182 A CA -0.045 51.769 52.037 -0.371 0.000 0.804 182 A CB -0.194 18.484 19.000 -0.536 0.000 0.834 182 A HN 0.332 nan 8.150 nan 0.000 0.482 183 F N -0.554 119.312 119.950 -0.140 0.000 2.469 183 F HA 0.651 5.180 4.527 0.004 0.000 0.332 183 F C -0.127 175.682 175.800 0.015 0.000 1.103 183 F CA -0.891 57.039 58.000 -0.117 0.000 0.979 183 F CB 1.570 40.398 39.000 -0.287 0.000 1.137 183 F HN -0.139 nan 8.300 nan 0.000 0.463 184 I N 2.388 123.115 120.570 0.262 0.000 2.466 184 I HA 0.260 4.433 4.170 0.004 0.000 0.289 184 I C -0.704 175.580 176.117 0.279 0.000 1.026 184 I CA -0.982 60.455 61.300 0.229 0.000 1.078 184 I CB 1.948 39.998 38.000 0.085 0.000 1.249 184 I HN 0.576 nan 8.210 nan 0.000 0.429 185 Q N 5.033 124.959 119.800 0.211 0.000 2.349 185 Q HA 0.086 4.429 4.340 0.004 0.000 0.287 185 Q C -0.242 175.712 176.000 -0.077 0.000 1.044 185 Q CA 0.548 56.260 55.803 -0.152 0.000 0.918 185 Q CB 0.526 29.194 28.738 -0.117 0.000 1.242 185 Q HN 0.519 nan 8.270 nan 0.000 0.405 186 H N 0.676 119.543 119.070 -0.338 0.000 3.243 186 H HA 0.222 4.780 4.556 0.002 0.000 0.330 186 H C 0.292 175.486 175.328 -0.223 0.000 1.269 186 H CA 0.461 56.386 56.048 -0.205 0.000 1.632 186 H CB 0.224 29.899 29.762 -0.145 0.000 1.982 186 H HN 0.910 nan 8.280 nan 0.000 0.536 187 G N 4.627 113.171 108.800 -0.426 0.000 2.582 187 G HA2 -0.395 3.567 3.960 0.004 0.000 0.288 187 G HA3 -0.395 3.567 3.960 0.004 0.000 0.288 187 G C 0.780 175.515 174.900 -0.276 0.000 1.247 187 G CA 0.705 45.605 45.100 -0.333 0.000 0.972 187 G HN 0.736 nan 8.290 nan 0.000 0.557 188 D N 1.029 121.302 120.400 -0.212 0.000 2.371 188 D HA 0.211 4.854 4.640 0.004 0.000 0.234 188 D C 0.954 177.129 176.300 -0.207 0.000 1.049 188 D CA 1.086 54.978 54.000 -0.180 0.000 0.907 188 D CB 0.138 40.872 40.800 -0.110 0.000 0.891 188 D HN 0.571 nan 8.370 nan 0.000 0.531 189 K N -1.324 118.916 120.400 -0.266 0.000 2.279 189 K HA 0.561 4.884 4.320 0.004 0.000 0.238 189 K C -1.243 175.078 176.600 -0.465 0.000 1.084 189 K CA -0.762 55.392 56.287 -0.222 0.000 0.885 189 K CB 1.420 33.882 32.500 -0.064 0.000 1.319 189 K HN -0.150 nan 8.250 nan 0.000 0.494 190 Y N -0.015 120.271 120.300 -0.022 0.000 2.512 190 Y HA 0.439 4.992 4.550 0.005 0.000 0.348 190 Y C -0.716 175.154 175.900 -0.051 0.000 0.990 190 Y CA -0.914 57.194 58.100 0.013 0.000 1.033 190 Y CB 1.311 39.803 38.460 0.054 0.000 1.259 190 Y HN 0.127 nan 8.280 nan 0.000 0.461 191 L N 2.988 124.251 121.223 0.066 0.000 2.276 191 L HA 0.716 5.059 4.340 0.004 0.000 0.286 191 L C -0.120 176.687 176.870 -0.105 0.000 1.061 191 L CA -0.618 54.165 54.840 -0.095 0.000 0.807 191 L CB 0.882 42.837 42.059 -0.173 0.000 1.177 191 L HN 0.760 nan 8.230 nan 0.000 0.429 192 A N 2.477 125.146 122.820 -0.251 0.000 2.330 192 A HA 0.422 4.744 4.320 0.004 0.000 0.327 192 A C -0.911 176.504 177.584 -0.282 0.000 1.155 192 A CA -0.572 51.185 52.037 -0.465 0.000 0.803 192 A CB 1.178 19.755 19.000 -0.706 0.000 1.208 192 A HN 0.629 nan 8.150 nan 0.000 0.477 193 D N 2.795 122.952 120.400 -0.405 0.000 2.467 193 D HA 0.189 4.832 4.640 0.004 0.000 0.220 193 D C 0.736 176.855 176.300 -0.301 0.000 1.103 193 D CA -0.211 53.636 54.000 -0.256 0.000 0.886 193 D CB 0.677 41.362 40.800 -0.191 0.000 1.025 193 D HN 0.463 nan 8.370 nan 0.000 0.514 194 I N 3.723 124.120 120.570 -0.288 0.000 2.493 194 I HA -0.270 3.902 4.170 0.004 0.000 0.254 194 I C 0.988 176.930 176.117 -0.292 0.000 1.160 194 I CA 0.902 62.015 61.300 -0.312 0.000 1.445 194 I CB 0.152 37.926 38.000 -0.375 0.000 1.086 194 I HN 0.384 nan 8.210 nan 0.000 0.433 195 Y N 0.578 120.793 120.300 -0.143 0.000 2.200 195 Y HA -0.242 4.310 4.550 0.003 0.000 0.290 195 Y C 2.657 178.478 175.900 -0.131 0.000 1.137 195 Y CA 1.145 59.158 58.100 -0.145 0.000 1.163 195 Y CB -1.028 37.341 38.460 -0.151 0.000 0.988 195 Y HN 0.194 nan 8.280 nan 0.000 0.518 196 Q N -0.003 119.799 119.800 0.002 0.000 2.061 196 Q HA -0.197 4.145 4.340 0.004 0.000 0.204 196 Q C 2.268 178.218 176.000 -0.082 0.000 0.984 196 Q CA 1.805 57.572 55.803 -0.060 0.000 0.846 196 Q CB -0.421 28.246 28.738 -0.117 0.000 0.902 196 Q HN 0.481 nan 8.270 nan 0.000 0.421 197 L N -0.218 120.913 121.223 -0.154 0.000 2.046 197 L HA -0.196 4.146 4.340 0.004 0.000 0.208 197 L C 2.483 179.355 176.870 0.004 0.000 1.077 197 L CA 1.090 55.854 54.840 -0.127 0.000 0.747 197 L CB -0.553 41.313 42.059 -0.321 0.000 0.896 197 L HN 0.205 nan 8.230 nan 0.000 0.432 198 A N 0.111 122.935 122.820 0.005 0.000 1.902 198 A HA -0.195 4.128 4.320 0.004 0.000 0.217 198 A C 2.391 180.003 177.584 0.048 0.000 1.181 198 A CA 1.459 53.525 52.037 0.049 0.000 0.623 198 A CB -0.456 18.562 19.000 0.030 0.000 0.818 198 A HN 0.323 nan 8.150 nan 0.000 0.443 199 R N -0.571 119.941 120.500 0.020 0.000 2.120 199 R HA -0.139 4.204 4.340 0.004 0.000 0.234 199 R C 2.439 178.751 176.300 0.020 0.000 1.123 199 R CA 1.600 57.706 56.100 0.010 0.000 0.975 199 R CB -0.293 29.998 30.300 -0.015 0.000 0.866 199 R HN 0.692 nan 8.270 nan 0.000 0.446 200 Q N -0.114 119.701 119.800 0.024 0.000 2.046 200 Q HA -0.091 4.252 4.340 0.004 0.000 0.200 200 Q C 2.102 178.136 176.000 0.057 0.000 0.975 200 Q CA 0.998 56.822 55.803 0.035 0.000 0.836 200 Q CB 0.038 28.799 28.738 0.039 0.000 0.896 200 Q HN 0.166 nan 8.270 nan 0.000 0.428 201 R N 0.678 121.226 120.500 0.080 0.000 2.081 201 R HA -0.090 4.253 4.340 0.004 0.000 0.235 201 R C 2.244 178.589 176.300 0.075 0.000 1.131 201 R CA 1.051 57.206 56.100 0.090 0.000 0.960 201 R CB -0.892 29.479 30.300 0.119 0.000 0.856 201 R HN 0.318 nan 8.270 nan 0.000 0.436 202 L N 0.254 121.526 121.223 0.081 0.000 2.056 202 L HA -0.090 4.252 4.340 0.004 0.000 0.207 202 L C 2.643 179.543 176.870 0.050 0.000 1.078 202 L CA 1.276 56.168 54.840 0.086 0.000 0.749 202 L CB -0.663 41.459 42.059 0.105 0.000 0.901 202 L HN 0.146 nan 8.230 nan 0.000 0.433 203 A N 0.538 123.379 122.820 0.035 0.000 1.865 203 A HA -0.235 4.087 4.320 0.004 0.000 0.217 203 A C 1.952 179.549 177.584 0.021 0.000 1.191 203 A CA 2.010 54.059 52.037 0.021 0.000 0.623 203 A CB -0.725 18.282 19.000 0.013 0.000 0.826 203 A HN 0.452 nan 8.150 nan 0.000 0.444 204 N N -0.298 118.419 118.700 0.028 0.000 2.322 204 N HA -0.111 4.631 4.740 0.004 0.000 0.189 204 N C 1.164 176.685 175.510 0.019 0.000 1.012 204 N CA 1.435 54.501 53.050 0.026 0.000 0.880 204 N CB -0.278 38.230 38.487 0.035 0.000 0.967 204 N HN 0.294 nan 8.380 nan 0.000 0.439 205 V N -1.445 118.480 119.914 0.017 0.000 3.643 205 V HA 0.292 4.415 4.120 0.004 0.000 0.280 205 V C 1.349 177.441 176.094 -0.002 0.000 1.351 205 V CA 0.779 63.082 62.300 0.004 0.000 1.073 205 V CB 0.334 32.156 31.823 -0.001 0.000 0.863 205 V HN 0.418 nan 8.190 nan 0.000 0.436 206 G N 0.220 109.023 108.800 0.006 0.000 2.179 206 G HA2 -0.198 3.764 3.960 0.004 0.000 0.220 206 G HA3 -0.198 3.764 3.960 0.004 0.000 0.220 206 G C 0.205 175.110 174.900 0.009 0.000 0.990 206 G CA 0.041 45.144 45.100 0.005 0.000 0.646 206 G HN 0.356 nan 8.290 nan 0.000 0.517 207 V N 2.015 121.940 119.914 0.018 0.000 2.427 207 V HA 0.374 4.496 4.120 0.004 0.000 0.268 207 V C 1.137 177.247 176.094 0.028 0.000 1.046 207 V CA 0.852 63.175 62.300 0.038 0.000 0.970 207 V CB 1.039 32.916 31.823 0.090 0.000 1.001 207 V HN 0.569 nan 8.190 nan 0.000 0.476 208 E N 3.208 123.417 120.200 0.015 0.000 2.465 208 E HA 0.130 4.482 4.350 0.004 0.000 0.209 208 E C 0.150 176.709 176.600 -0.068 0.000 0.951 208 E CA -0.267 56.122 56.400 -0.019 0.000 0.997 208 E CB 0.583 30.276 29.700 -0.013 0.000 1.025 208 E HN 0.578 nan 8.360 nan 0.000 0.500 209 Q N 1.562 121.341 119.800 -0.035 0.000 2.503 209 Q HA 0.388 4.731 4.340 0.004 0.000 0.227 209 Q C -0.621 175.225 176.000 -0.257 0.000 1.109 209 Q CA 0.143 55.866 55.803 -0.133 0.000 0.922 209 Q CB 0.885 29.713 28.738 0.150 0.000 1.249 209 Q HN 0.266 nan 8.270 nan 0.000 0.530 210 I N 2.427 122.655 120.570 -0.570 0.000 2.474 210 I HA 0.490 4.663 4.170 0.004 0.000 0.294 210 I C -0.511 175.200 176.117 -0.678 0.000 1.005 210 I CA -0.614 60.460 61.300 -0.376 0.000 1.113 210 I CB 1.155 39.045 38.000 -0.183 0.000 1.289 210 I HN 0.262 nan 8.210 nan 0.000 0.436 211 F N 2.257 122.259 119.950 0.086 0.000 2.664 211 F HA 0.823 5.353 4.527 0.004 0.000 0.329 211 F C 0.890 176.616 175.800 -0.124 0.000 1.090 211 F CA -0.252 57.803 58.000 0.091 0.000 0.978 211 F CB 1.490 40.676 39.000 0.310 0.000 1.378 211 F HN 0.665 nan 8.300 nan 0.000 0.495 212 G N 0.375 109.214 108.800 0.065 0.000 2.553 212 G HA2 0.297 4.260 3.960 0.004 0.000 0.242 212 G HA3 0.297 4.260 3.960 0.004 0.000 0.242 212 G C 0.659 175.284 174.900 -0.458 0.000 1.277 212 G CA 0.017 44.927 45.100 -0.317 0.000 0.910 212 G HN 2.166 nan 8.290 nan 0.000 0.576 213 G N -0.906 107.436 108.800 -0.763 0.000 2.147 213 G HA2 0.017 3.979 3.960 0.004 0.000 0.244 213 G HA3 0.017 3.979 3.960 0.004 0.000 0.244 213 G C 0.612 174.859 174.900 -1.089 0.000 1.005 213 G CA 1.440 45.746 45.100 -1.323 0.000 0.713 213 G HN 2.198 nan 8.290 nan 0.000 0.515 214 D N -1.191 118.864 120.400 -0.574 0.000 2.431 214 D HA 0.158 4.801 4.640 0.004 0.000 0.213 214 D C 1.007 177.226 176.300 -0.136 0.000 1.130 214 D CA -0.192 53.638 54.000 -0.284 0.000 0.834 214 D CB 0.461 41.178 40.800 -0.138 0.000 0.985 214 D HN 0.344 nan 8.370 nan 0.000 0.504 215 R N 0.006 120.424 120.500 -0.137 0.000 2.782 215 R HA 0.596 4.939 4.340 0.004 0.000 0.258 215 R C -0.577 175.773 176.300 0.083 0.000 1.055 215 R CA -0.733 55.387 56.100 0.032 0.000 1.065 215 R CB 1.143 31.467 30.300 0.040 0.000 1.172 215 R HN 0.099 nan 8.270 nan 0.000 0.510 216 C N 1.011 120.372 119.300 0.102 0.000 2.505 216 C HA 0.230 4.693 4.460 0.004 0.000 0.342 216 C C 1.758 176.800 174.990 0.086 0.000 1.121 216 C CA -0.166 58.904 59.018 0.087 0.000 1.306 216 C CB 0.373 28.194 27.740 0.135 0.000 1.897 216 C HN 1.002 nan 8.230 nan 0.000 0.446 217 T N 1.952 116.462 114.554 -0.074 0.000 2.788 217 T HA -0.214 4.138 4.350 0.004 0.000 0.268 217 T C 1.480 176.296 174.700 0.193 0.000 1.044 217 T CA 1.867 63.960 62.100 -0.012 0.000 1.139 217 T CB -0.492 68.314 68.868 -0.104 0.000 0.867 217 T HN 0.859 nan 8.240 nan 0.000 0.454 218 Y N 2.201 122.541 120.300 0.066 0.000 2.163 218 Y HA -0.098 4.453 4.550 0.002 0.000 0.288 218 Y C 2.788 178.739 175.900 0.085 0.000 1.136 218 Y CA 1.992 60.137 58.100 0.076 0.000 1.147 218 Y CB -0.558 37.933 38.460 0.051 0.000 0.987 218 Y HN 0.208 nan 8.280 nan 0.000 0.509 219 T N 0.284 115.011 114.554 0.287 0.000 2.674 219 T HA -0.170 4.183 4.350 0.004 0.000 0.265 219 T C 0.588 175.359 174.700 0.118 0.000 1.039 219 T CA 1.547 63.763 62.100 0.193 0.000 1.150 219 T CB -0.288 68.682 68.868 0.170 0.000 0.864 219 T HN 0.347 nan 8.240 nan 0.000 0.427 220 E N 2.487 122.792 120.200 0.175 0.000 2.110 220 E HA 0.085 4.437 4.350 0.004 0.000 0.300 220 E C 0.594 177.234 176.600 0.066 0.000 1.278 220 E CA -0.341 56.141 56.400 0.137 0.000 1.365 220 E CB -0.144 29.700 29.700 0.240 0.000 1.283 220 E HN 0.595 nan 8.360 nan 0.000 0.490 221 N N 0.742 119.445 118.700 0.005 0.000 2.453 221 N HA -0.185 4.558 4.740 0.004 0.000 0.183 221 N C 1.126 176.579 175.510 -0.095 0.000 1.041 221 N CA 0.717 53.742 53.050 -0.042 0.000 0.900 221 N CB 0.169 38.614 38.487 -0.069 0.000 0.961 221 N HN 0.182 nan 8.380 nan 0.000 0.443 222 E N -0.391 119.743 120.200 -0.109 0.000 2.358 222 E HA -0.003 4.350 4.350 0.004 0.000 0.195 222 E C 0.892 177.346 176.600 -0.243 0.000 1.010 222 E CA 0.932 57.243 56.400 -0.147 0.000 0.856 222 E CB -0.043 29.590 29.700 -0.112 0.000 0.795 222 E HN 0.516 nan 8.360 nan 0.000 0.504 223 T N -0.155 114.191 114.554 -0.346 0.000 3.034 223 T HA 0.146 4.498 4.350 0.004 0.000 0.248 223 T C 0.060 174.271 174.700 -0.816 0.000 1.040 223 T CA 0.285 61.994 62.100 -0.652 0.000 1.107 223 T CB 0.231 68.549 68.868 -0.916 0.000 0.932 223 T HN -0.091 nan 8.240 nan 0.000 0.474 224 F N 0.469 120.324 119.950 -0.159 0.000 2.551 224 F HA 0.610 5.138 4.527 0.003 0.000 0.316 224 F C -0.546 175.142 175.800 -0.187 0.000 1.089 224 F CA -2.445 55.461 58.000 -0.157 0.000 0.915 224 F CB 0.892 39.887 39.000 -0.008 0.000 1.186 224 F HN -0.085 nan 8.300 nan 0.000 0.456 225 F N 0.899 121.004 119.950 0.258 0.000 2.450 225 F HA 0.427 4.957 4.527 0.003 0.000 0.339 225 F C 0.696 176.593 175.800 0.161 0.000 1.146 225 F CA -0.210 57.887 58.000 0.162 0.000 1.267 225 F CB 0.810 39.901 39.000 0.151 0.000 1.178 225 F HN 0.332 nan 8.300 nan 0.000 0.585 226 S N 1.775 117.658 115.700 0.306 0.000 2.677 226 S HA 0.221 4.694 4.470 0.004 0.000 0.283 226 S C 0.153 174.885 174.600 0.221 0.000 1.159 226 S CA -0.660 57.676 58.200 0.228 0.000 1.001 226 S CB 0.257 63.535 63.200 0.130 0.000 1.032 226 S HN 0.609 nan 8.310 nan 0.000 0.487 227 Y N 5.491 125.874 120.300 0.138 0.000 2.181 227 Y HA -0.038 4.516 4.550 0.007 0.000 0.288 227 Y C 2.249 178.227 175.900 0.129 0.000 1.146 227 Y CA 2.322 60.491 58.100 0.116 0.000 1.164 227 Y CB -0.095 38.434 38.460 0.114 0.000 0.982 227 Y HN 0.780 nan 8.280 nan 0.000 0.515 228 R N 0.585 121.192 120.500 0.178 0.000 2.081 228 R HA -0.134 4.209 4.340 0.004 0.000 0.235 228 R C 2.556 178.952 176.300 0.160 0.000 1.131 228 R CA 1.864 58.065 56.100 0.167 0.000 0.960 228 R CB -0.502 30.002 30.300 0.340 0.000 0.856 228 R HN 0.343 nan 8.270 nan 0.000 0.436 229 R N -0.354 120.214 120.500 0.114 0.000 2.066 229 R HA -0.084 4.258 4.340 0.004 0.000 0.232 229 R C 0.822 177.064 176.300 -0.096 0.000 1.131 229 R CA 2.001 58.019 56.100 -0.136 0.000 0.955 229 R CB -0.027 29.941 30.300 -0.553 0.000 0.851 229 R HN 0.321 nan 8.270 nan 0.000 0.432 230 D N -0.524 119.827 120.400 -0.081 0.000 2.355 230 D HA -0.046 4.597 4.640 0.004 0.000 0.206 230 D C 1.037 177.264 176.300 -0.122 0.000 1.010 230 D CA 0.098 54.051 54.000 -0.078 0.000 0.875 230 D CB 0.328 41.115 40.800 -0.023 0.000 0.966 230 D HN 0.098 nan 8.370 nan 0.000 0.512 231 K N -0.092 120.172 120.400 -0.228 0.000 10.883 231 K HA -0.185 4.137 4.320 0.004 0.000 0.526 231 K C -0.250 176.270 176.600 -0.134 0.000 0.382 231 K CA 1.688 57.774 56.287 -0.335 0.000 1.943 231 K CB -1.686 30.688 32.500 -0.210 0.000 0.766 231 K HN 0.258 nan 8.250 nan 0.000 1.214 232 T N 1.572 116.078 114.554 -0.080 0.000 2.733 232 T HA 0.498 4.851 4.350 0.004 0.000 0.294 232 T C -0.074 174.523 174.700 -0.171 0.000 0.956 232 T CA 0.423 62.490 62.100 -0.056 0.000 0.987 232 T CB 1.579 70.402 68.868 -0.076 0.000 0.920 232 T HN 0.483 nan 8.240 nan 0.000 0.470 233 T N 1.553 116.032 114.554 -0.126 0.000 2.700 233 T HA 0.599 4.951 4.350 0.004 0.000 0.307 233 T C 0.091 174.673 174.700 -0.197 0.000 1.580 233 T CA -0.273 61.708 62.100 -0.199 0.000 0.992 233 T CB 0.885 69.756 68.868 0.006 0.000 1.577 233 T HN 0.679 nan 8.240 nan 0.000 0.496 234 G N 0.771 109.089 108.800 -0.803 0.000 2.535 234 G HA2 0.689 4.652 3.960 0.004 0.000 0.282 234 G HA3 0.689 4.652 3.960 0.004 0.000 0.282 234 G C -0.642 173.718 174.900 -0.899 0.000 1.350 234 G CA -0.305 44.027 45.100 -1.279 0.000 1.039 234 G HN 0.671 nan 8.290 nan 0.000 0.509 238 S N -0.350 115.208 115.700 -0.235 0.000 2.536 238 S HA 0.917 5.390 4.470 0.004 0.000 0.298 238 S C -1.248 173.166 174.600 -0.311 0.000 1.083 238 S CA -0.284 57.893 58.200 -0.039 0.000 0.995 238 S CB 0.902 64.212 63.200 0.183 0.000 1.058 238 S HN 0.572 nan 8.310 nan 0.000 0.488 239 F N 1.327 121.401 119.950 0.207 0.000 2.578 239 F HA 0.690 5.219 4.527 0.004 0.000 0.311 239 F C -0.364 175.581 175.800 0.241 0.000 1.094 239 F CA -0.774 57.368 58.000 0.236 0.000 0.923 239 F CB 1.451 40.650 39.000 0.332 0.000 1.230 239 F HN 0.427 nan 8.300 nan 0.000 0.450 240 I N 2.582 123.419 120.570 0.444 0.000 2.722 240 I HA 0.660 4.833 4.170 0.004 0.000 0.295 240 I C -2.077 174.270 176.117 0.382 0.000 1.161 240 I CA -0.514 60.931 61.300 0.242 0.000 1.032 240 I CB 1.977 40.091 38.000 0.191 0.000 1.244 240 I HN 0.798 nan 8.210 nan 0.000 0.421 241 W N 5.633 126.963 121.300 0.050 0.000 3.137 241 W HA 0.620 5.282 4.660 0.004 0.000 0.324 241 W C -2.402 174.109 176.519 -0.014 0.000 1.253 241 W CA -1.100 56.242 57.345 -0.004 0.000 1.183 241 W CB 0.405 29.846 29.460 -0.031 0.000 1.424 241 W HN 0.235 nan 8.180 nan 0.000 0.566 242 L N 3.679 124.990 121.223 0.146 0.000 2.313 242 L HA 0.304 4.647 4.340 0.004 0.000 0.282 242 L C 0.674 177.661 176.870 0.195 0.000 1.092 242 L CA -0.571 54.307 54.840 0.063 0.000 0.831 242 L CB 0.048 42.116 42.059 0.015 0.000 1.159 242 L HN 0.393 nan 8.230 nan 0.000 0.442 243 I N 0.000 120.644 120.570 0.123 0.000 2.984 243 I HA 0.000 4.173 4.170 0.004 0.000 0.288 243 I CA 0.000 61.398 61.300 0.163 0.000 1.566 243 I CB 0.000 38.056 38.000 0.093 0.000 1.214 243 I HN 0.000 nan 8.210 nan 0.000 0.494