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 2ddz_1_C DATA FIRST_RESID 3 DATA SEQUENCE SMELLIIKER RIDYDGSAIR SHWAYRNFGI LGDSLVVFRG KCNVKVEEMV DATA SEQUENCE DIEDLRLRKE IKGDDMVHYI LELFWHPDIL LASSLQKLLI ARLVELLWNY DATA SEQUENCE GIEASRRGDD IYVNGRKLSI SIATVSPVSI KIHIGLNVKT VGVPPGVDAI DATA SEQUENCE GLEELGIDPT EFMERSAKAL VEEIEKVRKD SLKVRWVT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.660 174.600 0.099 0.000 1.055 3 S CA 0.000 58.243 58.200 0.072 0.000 1.107 3 S CB 0.000 63.233 63.200 0.056 0.000 0.593 4 M N 1.589 121.244 119.600 0.092 0.000 2.465 4 M HA 0.492 4.972 4.480 0.001 0.000 0.284 4 M C -1.938 174.414 176.300 0.087 0.000 1.212 4 M CA -0.463 54.901 55.300 0.107 0.000 0.910 4 M CB 1.854 34.524 32.600 0.117 0.000 1.725 4 M HN 0.580 nan 8.290 nan 0.000 0.477 5 E N 2.958 123.216 120.200 0.096 0.000 2.313 5 E HA 0.472 4.822 4.350 0.001 0.000 0.276 5 E C -1.385 175.263 176.600 0.080 0.000 1.031 5 E CA -0.358 56.094 56.400 0.086 0.000 0.857 5 E CB 1.717 31.479 29.700 0.103 0.000 1.040 5 E HN 0.572 nan 8.360 nan 0.000 0.408 6 L N 3.915 125.172 121.223 0.057 0.000 2.408 6 L HA 0.501 4.841 4.340 0.001 0.000 0.268 6 L C -1.815 175.067 176.870 0.019 0.000 0.986 6 L CA -0.907 53.960 54.840 0.045 0.000 0.820 6 L CB 1.709 43.788 42.059 0.033 0.000 1.303 6 L HN 0.371 nan 8.230 nan 0.000 0.411 7 L N 6.170 127.398 121.223 0.009 0.000 2.441 7 L HA 0.646 4.986 4.340 0.001 0.000 0.270 7 L C -1.642 175.199 176.870 -0.048 0.000 0.973 7 L CA -0.126 54.683 54.840 -0.051 0.000 0.842 7 L CB 1.586 43.569 42.059 -0.127 0.000 1.239 7 L HN 0.570 nan 8.230 nan 0.000 0.406 8 I N 6.240 126.776 120.570 -0.057 0.000 2.355 8 I HA 0.342 4.512 4.170 0.001 0.000 0.288 8 I C -0.662 175.424 176.117 -0.051 0.000 0.999 8 I CA -0.574 60.700 61.300 -0.045 0.000 1.163 8 I CB 1.547 39.520 38.000 -0.045 0.000 1.316 8 I HN 0.467 nan 8.210 nan 0.000 0.454 9 I N 7.527 128.083 120.570 -0.022 0.000 2.281 9 I HA 0.155 4.325 4.170 0.001 0.000 0.293 9 I C 1.171 177.301 176.117 0.022 0.000 1.085 9 I CA 0.314 61.599 61.300 -0.024 0.000 1.257 9 I CB 0.390 38.380 38.000 -0.018 0.000 1.430 9 I HN 0.492 nan 8.210 nan 0.000 0.489 10 K N 3.371 123.772 120.400 0.001 0.000 2.211 10 K HA 0.055 4.375 4.320 0.001 0.000 0.201 10 K C 1.208 177.821 176.600 0.021 0.000 1.052 10 K CA 0.885 57.179 56.287 0.012 0.000 0.973 10 K CB 0.332 32.833 32.500 0.002 0.000 0.766 10 K HN 0.527 nan 8.250 nan 0.000 0.466 11 E N 0.515 120.725 120.200 0.017 0.000 2.099 11 E HA 0.045 4.395 4.350 0.001 0.000 0.191 11 E C 0.382 177.001 176.600 0.033 0.000 0.962 11 E CA 0.166 56.579 56.400 0.021 0.000 0.826 11 E CB 0.345 30.053 29.700 0.013 0.000 0.788 11 E HN 0.094 nan 8.360 nan 0.000 0.461 12 R N 1.264 121.785 120.500 0.034 0.000 2.615 12 R HA 0.291 4.631 4.340 0.001 0.000 0.270 12 R C 0.093 176.441 176.300 0.080 0.000 1.081 12 R CA -0.397 55.732 56.100 0.048 0.000 1.154 12 R CB 0.632 30.956 30.300 0.040 0.000 1.063 12 R HN -0.090 nan 8.270 nan 0.000 0.519 13 R N 1.411 121.967 120.500 0.094 0.000 2.604 13 R HA 0.495 4.835 4.340 0.001 0.000 0.287 13 R C -0.394 176.002 176.300 0.160 0.000 0.970 13 R CA -0.825 55.361 56.100 0.142 0.000 0.946 13 R CB 1.249 31.623 30.300 0.123 0.000 1.127 13 R HN 0.439 nan 8.270 nan 0.000 0.473 14 I N 2.357 123.081 120.570 0.256 0.000 2.512 14 I HA 0.213 4.383 4.170 0.001 0.000 0.287 14 I C -0.514 175.824 176.117 0.368 0.000 1.069 14 I CA -0.852 60.579 61.300 0.218 0.000 1.056 14 I CB 1.925 39.906 38.000 -0.033 0.000 1.229 14 I HN 0.344 nan 8.210 nan 0.000 0.429 15 D N 4.676 125.224 120.400 0.246 0.000 2.264 15 D HA 0.177 4.817 4.640 0.001 0.000 0.249 15 D C -0.700 175.735 176.300 0.225 0.000 1.070 15 D CA 0.054 54.204 54.000 0.250 0.000 0.912 15 D CB 1.728 42.617 40.800 0.147 0.000 1.193 15 D HN 0.325 nan 8.370 nan 0.000 0.427 16 Y N 2.209 122.501 120.300 -0.014 0.000 2.369 16 Y HA 0.158 4.709 4.550 0.001 0.000 0.337 16 Y C 0.264 176.080 175.900 -0.140 0.000 0.961 16 Y CA -0.935 57.040 58.100 -0.209 0.000 1.186 16 Y CB 0.728 38.746 38.460 -0.735 0.000 1.139 16 Y HN 0.207 nan 8.280 nan 0.000 0.494 17 D N 2.525 122.613 120.400 -0.520 0.000 2.395 17 D HA 0.222 4.863 4.640 0.001 0.000 0.213 17 D C 1.506 177.403 176.300 -0.673 0.000 1.110 17 D CA 0.462 54.197 54.000 -0.443 0.000 0.835 17 D CB 0.226 40.893 40.800 -0.222 0.000 0.965 17 D HN 0.831 nan 8.370 nan 0.000 0.505 18 G N 0.614 108.591 108.800 -1.373 0.000 2.234 18 G HA2 -0.362 3.598 3.960 0.001 0.000 0.235 18 G HA3 -0.362 3.598 3.960 0.001 0.000 0.235 18 G C 1.237 175.800 174.900 -0.562 0.000 0.997 18 G CA 0.631 45.066 45.100 -1.108 0.000 0.623 18 G HN 0.665 nan 8.290 nan 0.000 0.514 19 S N 0.578 116.025 115.700 -0.422 0.000 2.481 19 S HA 0.445 4.915 4.470 0.001 0.000 0.231 19 S C 2.396 176.856 174.600 -0.234 0.000 0.996 19 S CA 1.269 59.342 58.200 -0.212 0.000 0.942 19 S CB -0.073 63.062 63.200 -0.107 0.000 0.768 19 S HN 1.717 nan 8.310 nan 0.000 0.520 20 A N 1.063 123.629 122.820 -0.422 0.000 2.172 20 A HA 0.194 4.514 4.320 0.001 0.000 0.216 20 A C 1.910 179.190 177.584 -0.508 0.000 1.154 20 A CA 0.808 52.216 52.037 -1.047 0.000 0.701 20 A CB -0.665 17.664 19.000 -1.117 0.000 0.789 20 A HN 0.544 nan 8.150 nan 0.000 0.465 21 I N -0.367 120.105 120.570 -0.164 0.000 2.928 21 I HA -0.013 4.157 4.170 0.001 0.000 0.266 21 I C 1.142 177.245 176.117 -0.024 0.000 1.234 21 I CA 0.115 61.383 61.300 -0.054 0.000 1.483 21 I CB -0.232 37.763 38.000 -0.008 0.000 1.097 21 I HN 0.196 nan 8.210 nan 0.000 0.455 22 R N 0.622 121.121 120.500 -0.002 0.000 2.738 22 R HA 0.176 4.516 4.340 0.001 0.000 0.268 22 R C 0.810 177.190 176.300 0.133 0.000 1.062 22 R CA 0.338 56.478 56.100 0.066 0.000 1.158 22 R CB 0.140 30.495 30.300 0.090 0.000 1.046 22 R HN 0.348 nan 8.270 nan 0.000 0.493 23 S N 0.412 116.186 115.700 0.123 0.000 2.572 23 S HA -0.008 4.462 4.470 0.001 0.000 0.279 23 S C 0.085 174.871 174.600 0.311 0.000 1.341 23 S CA -0.324 57.959 58.200 0.138 0.000 1.043 23 S CB 0.363 63.654 63.200 0.151 0.000 0.887 23 S HN 0.895 nan 8.310 nan 0.000 0.516 24 H N -1.605 117.635 119.070 0.283 0.000 3.010 24 H HA -0.182 4.375 4.556 0.001 0.000 0.272 24 H C 0.260 175.767 175.328 0.299 0.000 1.151 24 H CA 1.247 57.508 56.048 0.356 0.000 1.159 24 H CB -1.966 27.981 29.762 0.308 0.000 1.295 24 H HN 0.834 nan 8.280 nan 0.000 0.344 25 W N 1.062 122.469 121.300 0.179 0.000 2.335 25 W HA -0.174 4.487 4.660 0.000 0.000 0.311 25 W C 2.376 178.941 176.519 0.077 0.000 1.213 25 W CA 2.669 60.071 57.345 0.095 0.000 1.274 25 W CB -0.528 28.983 29.460 0.085 0.000 1.148 25 W HN 0.313 nan 8.180 nan 0.000 0.498 26 A N -1.048 121.922 122.820 0.250 0.000 1.930 26 A HA -0.208 4.112 4.320 0.001 0.000 0.217 26 A C 1.844 179.459 177.584 0.052 0.000 1.175 26 A CA 1.616 53.717 52.037 0.106 0.000 0.627 26 A CB -1.469 17.754 19.000 0.371 0.000 0.815 26 A HN 0.543 nan 8.150 nan 0.000 0.443 27 Y N 0.533 120.874 120.300 0.069 0.000 2.184 27 Y HA -0.115 4.435 4.550 0.001 0.000 0.290 27 Y C 2.491 178.348 175.900 -0.073 0.000 1.129 27 Y CA 1.721 59.852 58.100 0.052 0.000 1.144 27 Y CB -0.360 38.205 38.460 0.175 0.000 0.995 27 Y HN 0.233 nan 8.280 nan 0.000 0.513 28 R N -0.006 120.380 120.500 -0.190 0.000 2.083 28 R HA -0.187 4.153 4.340 0.001 0.000 0.237 28 R C 1.942 177.925 176.300 -0.528 0.000 1.137 28 R CA 1.666 57.566 56.100 -0.333 0.000 0.951 28 R CB -0.385 29.819 30.300 -0.160 0.000 0.851 28 R HN 0.458 nan 8.270 nan 0.000 0.434 29 N N -0.593 117.634 118.700 -0.789 0.000 2.333 29 N HA -0.042 4.698 4.740 0.001 0.000 0.178 29 N C 0.794 175.557 175.510 -1.245 0.000 1.018 29 N CA 1.096 53.419 53.050 -1.211 0.000 0.882 29 N CB 0.250 37.544 38.487 -1.989 0.000 0.984 29 N HN 0.148 nan 8.380 nan 0.000 0.434 30 F N -1.197 118.541 119.950 -0.353 0.000 2.798 30 F HA 0.375 4.902 4.527 0.000 0.000 0.328 30 F C 1.475 177.162 175.800 -0.189 0.000 1.098 30 F CA -0.176 57.678 58.000 -0.243 0.000 1.172 30 F CB 0.213 39.086 39.000 -0.212 0.000 1.072 30 F HN -0.069 nan 8.300 nan 0.000 0.555 31 G N 1.322 110.016 108.800 -0.176 0.000 2.143 31 G HA2 -0.301 3.659 3.960 0.001 0.000 0.248 31 G HA3 -0.301 3.659 3.960 0.001 0.000 0.248 31 G C -0.095 174.909 174.900 0.174 0.000 0.991 31 G CA -0.180 44.810 45.100 -0.182 0.000 0.689 31 G HN 0.141 nan 8.290 nan 0.000 0.522 32 I N 0.692 121.405 120.570 0.239 0.000 2.436 32 I HA 0.431 4.601 4.170 0.001 0.000 0.289 32 I C 0.561 176.893 176.117 0.358 0.000 1.083 32 I CA -0.893 60.565 61.300 0.262 0.000 1.372 32 I CB 1.060 39.192 38.000 0.221 0.000 1.408 32 I HN 0.185 nan 8.210 nan 0.000 0.516 33 L N 7.229 128.592 121.223 0.232 0.000 2.292 33 L HA 0.801 5.141 4.340 0.001 0.000 0.284 33 L C 0.635 177.480 176.870 -0.042 0.000 1.065 33 L CA 0.686 55.529 54.840 0.006 0.000 0.806 33 L CB 0.572 42.572 42.059 -0.098 0.000 1.175 33 L HN 0.858 nan 8.230 nan 0.000 0.431 34 G N 3.668 112.346 108.800 -0.204 0.000 2.632 34 G HA2 -0.224 3.737 3.960 0.001 0.000 0.224 34 G HA3 -0.224 3.737 3.960 0.001 0.000 0.224 34 G C -0.883 174.185 174.900 0.280 0.000 1.341 34 G CA -0.376 44.644 45.100 -0.134 0.000 0.880 34 G HN 0.735 nan 8.290 nan 0.000 0.566 35 D N 1.039 121.652 120.400 0.355 0.000 2.581 35 D HA 0.427 5.067 4.640 0.001 0.000 0.238 35 D C 0.904 177.320 176.300 0.193 0.000 1.145 35 D CA 1.572 55.741 54.000 0.281 0.000 0.866 35 D CB 0.680 41.628 40.800 0.247 0.000 1.151 35 D HN 1.216 nan 8.370 nan 0.000 0.500 36 S N 1.509 117.305 115.700 0.160 0.000 2.579 36 S HA 0.648 5.118 4.470 0.001 0.000 0.272 36 S C -1.341 173.335 174.600 0.127 0.000 1.141 36 S CA -1.121 57.171 58.200 0.153 0.000 0.843 36 S CB 1.877 65.203 63.200 0.209 0.000 1.122 36 S HN 0.237 nan 8.310 nan 0.000 0.468 37 L N 1.980 123.280 121.223 0.127 0.000 2.381 37 L HA 0.814 5.154 4.340 0.001 0.000 0.274 37 L C -1.608 175.359 176.870 0.161 0.000 0.988 37 L CA -0.514 54.404 54.840 0.131 0.000 0.824 37 L CB 1.742 43.858 42.059 0.094 0.000 1.263 37 L HN 0.705 nan 8.230 nan 0.000 0.410 38 V N 5.805 125.864 119.914 0.242 0.000 2.409 38 V HA 0.604 4.724 4.120 0.001 0.000 0.291 38 V C -0.517 175.746 176.094 0.281 0.000 1.020 38 V CA -0.641 61.831 62.300 0.288 0.000 0.848 38 V CB 1.881 34.022 31.823 0.530 0.000 0.990 38 V HN 0.531 nan 8.190 nan 0.000 0.430 39 V N 6.586 126.582 119.914 0.137 0.000 2.448 39 V HA 0.726 4.846 4.120 0.001 0.000 0.295 39 V C -0.477 175.682 176.094 0.109 0.000 1.025 39 V CA -0.444 61.803 62.300 -0.089 0.000 0.859 39 V CB 1.235 32.865 31.823 -0.321 0.000 0.988 39 V HN 0.830 nan 8.190 nan 0.000 0.431 40 F N 2.224 122.105 119.950 -0.114 0.000 2.745 40 F HA 0.838 5.365 4.527 0.000 0.000 0.316 40 F C -0.788 175.023 175.800 0.018 0.000 1.155 40 F CA -1.500 56.491 58.000 -0.014 0.000 0.937 40 F CB 1.822 40.880 39.000 0.097 0.000 1.361 40 F HN 0.420 nan 8.300 nan 0.000 0.472 41 R N 0.490 121.139 120.500 0.249 0.000 2.686 41 R HA 0.809 5.150 4.340 0.001 0.000 0.283 41 R C -0.745 175.725 176.300 0.283 0.000 0.978 41 R CA -0.404 55.769 56.100 0.122 0.000 0.897 41 R CB 2.015 32.336 30.300 0.035 0.000 1.192 41 R HN 1.438 nan 8.270 nan 0.000 0.457 42 G N 2.104 111.055 108.800 0.252 0.000 2.325 42 G HA2 0.111 4.071 3.960 0.001 0.000 0.295 42 G HA3 0.111 4.071 3.960 0.001 0.000 0.295 42 G C -1.464 173.597 174.900 0.269 0.000 1.274 42 G CA -0.926 44.340 45.100 0.277 0.000 0.857 42 G HN 0.475 nan 8.290 nan 0.000 0.499 43 K N -1.549 118.994 120.400 0.238 0.000 2.136 43 K HA 0.527 4.847 4.320 0.001 0.000 0.237 43 K C -0.669 176.120 176.600 0.314 0.000 1.048 43 K CA 0.034 56.443 56.287 0.203 0.000 0.880 43 K CB 1.127 33.706 32.500 0.132 0.000 1.105 43 K HN 0.607 nan 8.250 nan 0.000 0.507 44 C N 1.628 121.065 119.300 0.229 0.000 2.599 44 C HA 0.431 4.892 4.460 0.001 0.000 0.354 44 C C -1.788 173.274 174.990 0.120 0.000 1.092 44 C CA -0.552 58.618 59.018 0.255 0.000 1.280 44 C CB -0.212 27.736 27.740 0.347 0.000 1.829 44 C HN 0.891 nan 8.230 nan 0.000 0.454 45 N N 4.586 123.312 118.700 0.044 0.000 2.701 45 N HA 0.314 5.054 4.740 0.001 0.000 0.258 45 N C -1.250 174.211 175.510 -0.081 0.000 1.262 45 N CA -0.269 52.778 53.050 -0.004 0.000 0.780 45 N CB 1.367 39.855 38.487 0.001 0.000 1.380 45 N HN 0.461 nan 8.380 nan 0.000 0.548 46 V N 3.788 123.646 119.914 -0.094 0.000 2.446 46 V HA 0.145 4.266 4.120 0.001 0.000 0.276 46 V C 0.686 176.707 176.094 -0.121 0.000 1.030 46 V CA -0.122 62.076 62.300 -0.170 0.000 1.033 46 V CB 0.097 31.837 31.823 -0.140 0.000 0.993 46 V HN 0.423 nan 8.190 nan 0.000 0.477 47 K N 3.795 124.110 120.400 -0.142 0.000 2.368 47 K HA 0.181 4.501 4.320 0.001 0.000 0.282 47 K C 1.131 177.681 176.600 -0.083 0.000 1.035 47 K CA -0.451 55.778 56.287 -0.096 0.000 0.973 47 K CB 1.246 33.688 32.500 -0.097 0.000 0.957 47 K HN 0.443 nan 8.250 nan 0.000 0.474 48 V N 3.068 122.948 119.914 -0.056 0.000 2.313 48 V HA -0.340 3.781 4.120 0.001 0.000 0.253 48 V C 2.285 178.352 176.094 -0.046 0.000 1.070 48 V CA 2.247 64.521 62.300 -0.044 0.000 1.057 48 V CB -0.808 30.997 31.823 -0.031 0.000 0.653 48 V HN 0.900 nan 8.190 nan 0.000 0.450 49 E N 0.076 120.247 120.200 -0.049 0.000 2.338 49 E HA -0.206 4.144 4.350 0.001 0.000 0.197 49 E C 1.380 177.945 176.600 -0.058 0.000 1.007 49 E CA 1.166 57.538 56.400 -0.046 0.000 0.849 49 E CB -0.190 29.484 29.700 -0.042 0.000 0.774 49 E HN 0.649 nan 8.360 nan 0.000 0.506 50 E N 0.290 120.440 120.200 -0.083 0.000 2.498 50 E HA 0.197 4.548 4.350 0.001 0.000 0.203 50 E C 0.476 177.017 176.600 -0.099 0.000 1.013 50 E CA -0.163 56.172 56.400 -0.107 0.000 0.927 50 E CB 0.270 29.866 29.700 -0.174 0.000 1.012 50 E HN 0.310 nan 8.360 nan 0.000 0.482 51 M N 1.377 120.933 119.600 -0.074 0.000 2.246 51 M HA -0.005 4.475 4.480 0.001 0.000 0.350 51 M C 1.208 177.489 176.300 -0.032 0.000 1.406 51 M CA -0.028 55.242 55.300 -0.051 0.000 1.089 51 M CB 1.156 33.734 32.600 -0.036 0.000 1.782 51 M HN -0.185 nan 8.290 nan 0.000 0.457 52 V N 0.866 120.767 119.914 -0.021 0.000 2.685 52 V HA -0.051 4.069 4.120 0.001 0.000 0.244 52 V C 0.854 176.945 176.094 -0.004 0.000 1.054 52 V CA 0.928 63.222 62.300 -0.011 0.000 1.076 52 V CB -0.182 31.640 31.823 -0.003 0.000 0.725 52 V HN 0.766 nan 8.190 nan 0.000 0.467 53 D N 0.594 120.995 120.400 0.003 0.000 2.346 53 D HA 0.116 4.756 4.640 0.001 0.000 0.260 53 D C 1.102 177.403 176.300 0.001 0.000 1.252 53 D CA 0.250 54.253 54.000 0.006 0.000 0.895 53 D CB 1.021 41.829 40.800 0.013 0.000 1.097 53 D HN 0.240 nan 8.370 nan 0.000 0.489 54 I N 3.048 123.618 120.570 0.000 0.000 2.361 54 I HA -0.224 3.946 4.170 0.001 0.000 0.251 54 I C 2.267 178.385 176.117 0.001 0.000 1.133 54 I CA 0.666 61.965 61.300 -0.001 0.000 1.413 54 I CB -0.038 37.961 38.000 -0.001 0.000 1.073 54 I HN 0.523 nan 8.210 nan 0.000 0.424 55 E N 1.241 121.443 120.200 0.004 0.000 2.049 55 E HA -0.291 4.060 4.350 0.001 0.000 0.198 55 E C 1.662 178.266 176.600 0.005 0.000 1.007 55 E CA 1.827 58.231 56.400 0.006 0.000 0.809 55 E CB 0.059 29.764 29.700 0.009 0.000 0.749 55 E HN 0.370 nan 8.360 nan 0.000 0.450 56 D N 0.195 120.599 120.400 0.006 0.000 2.228 56 D HA -0.180 4.461 4.640 0.001 0.000 0.203 56 D C 1.940 178.240 176.300 0.001 0.000 0.988 56 D CA 0.776 54.779 54.000 0.005 0.000 0.864 56 D CB -0.080 40.724 40.800 0.007 0.000 0.928 56 D HN 0.284 nan 8.370 nan 0.000 0.469 57 L N -0.105 121.117 121.223 -0.002 0.000 2.095 57 L HA -0.030 4.310 4.340 0.001 0.000 0.204 57 L C 2.560 179.429 176.870 -0.003 0.000 1.080 57 L CA 0.663 55.500 54.840 -0.005 0.000 0.759 57 L CB -0.096 41.959 42.059 -0.007 0.000 0.914 57 L HN -0.091 nan 8.230 nan 0.000 0.439 58 R N 0.195 120.694 120.500 -0.001 0.000 2.083 58 R HA -0.138 4.202 4.340 0.001 0.000 0.237 58 R C 1.899 178.200 176.300 0.001 0.000 1.137 58 R CA 1.251 57.351 56.100 0.000 0.000 0.951 58 R CB -0.289 30.012 30.300 0.002 0.000 0.851 58 R HN 0.299 nan 8.270 nan 0.000 0.434 59 L N 0.425 121.649 121.223 0.003 0.000 2.612 59 L HA 0.149 4.489 4.340 0.001 0.000 0.230 59 L C 0.430 177.302 176.870 0.003 0.000 1.140 59 L CA 0.124 54.966 54.840 0.004 0.000 0.896 59 L CB -0.130 41.933 42.059 0.006 0.000 1.065 59 L HN 0.218 nan 8.230 nan 0.000 0.447 60 R N -0.349 120.151 120.500 0.000 0.000 3.989 60 R HA -0.232 4.108 4.340 0.001 0.000 0.335 60 R C 0.734 177.034 176.300 -0.000 0.000 1.223 60 R CA 0.926 57.026 56.100 -0.001 0.000 0.962 60 R CB -1.525 28.774 30.300 -0.001 0.000 1.393 60 R HN 0.362 nan 8.270 nan 0.000 0.554 61 K N 1.964 122.366 120.400 0.002 0.000 2.494 61 K HA -0.040 4.281 4.320 0.001 0.000 0.273 61 K C -0.103 176.498 176.600 0.003 0.000 0.970 61 K CA 0.733 57.023 56.287 0.005 0.000 0.963 61 K CB 0.442 32.947 32.500 0.009 0.000 0.913 61 K HN 0.097 nan 8.250 nan 0.000 0.502 62 E N 2.711 122.914 120.200 0.005 0.000 2.214 62 E HA 0.339 4.690 4.350 0.001 0.000 0.274 62 E C -0.720 175.887 176.600 0.012 0.000 0.977 62 E CA -0.685 55.718 56.400 0.005 0.000 0.827 62 E CB 1.295 30.998 29.700 0.005 0.000 1.130 62 E HN 0.440 nan 8.360 nan 0.000 0.394 63 I N 3.883 124.461 120.570 0.013 0.000 2.542 63 I HA 0.219 4.390 4.170 0.001 0.000 0.278 63 I C -0.869 175.271 176.117 0.039 0.000 1.069 63 I CA -0.443 60.876 61.300 0.031 0.000 1.100 63 I CB 0.855 38.877 38.000 0.037 0.000 1.204 63 I HN 0.370 nan 8.210 nan 0.000 0.470 64 K N 3.992 124.418 120.400 0.044 0.000 2.532 64 K HA 0.946 5.266 4.320 0.001 0.000 0.265 64 K C -0.954 175.677 176.600 0.052 0.000 0.948 64 K CA -1.037 55.281 56.287 0.051 0.000 0.842 64 K CB 2.958 35.476 32.500 0.030 0.000 1.392 64 K HN 0.456 nan 8.250 nan 0.000 0.436 65 G N 0.668 109.507 108.800 0.065 0.000 2.732 65 G HA2 0.251 4.211 3.960 0.001 0.000 0.296 65 G HA3 0.251 4.211 3.960 0.001 0.000 0.296 65 G C -0.918 174.016 174.900 0.056 0.000 1.448 65 G CA -0.601 44.527 45.100 0.047 0.000 0.911 65 G HN 0.553 nan 8.290 nan 0.000 0.528 66 D N -0.292 120.130 120.400 0.036 0.000 2.213 66 D HA 0.043 4.684 4.640 0.001 0.000 0.205 66 D C -0.157 176.169 176.300 0.044 0.000 0.961 66 D CA 1.195 55.220 54.000 0.041 0.000 0.853 66 D CB 0.687 41.503 40.800 0.026 0.000 0.967 66 D HN 0.393 nan 8.370 nan 0.000 0.496 67 D N 0.018 120.429 120.400 0.019 0.000 2.575 67 D HA 0.349 4.989 4.640 0.001 0.000 0.250 67 D C -1.290 174.978 176.300 -0.054 0.000 1.279 67 D CA -0.364 53.637 54.000 0.001 0.000 0.925 67 D CB 1.062 41.859 40.800 -0.006 0.000 1.261 67 D HN -0.167 nan 8.370 nan 0.000 0.567 68 M N 3.278 122.811 119.600 -0.112 0.000 2.484 68 M HA 0.458 4.939 4.480 0.001 0.000 0.289 68 M C -1.630 174.377 176.300 -0.489 0.000 1.206 68 M CA -0.857 54.264 55.300 -0.298 0.000 0.892 68 M CB 2.190 34.573 32.600 -0.362 0.000 1.712 68 M HN 0.078 nan 8.290 nan 0.000 0.462 69 V N 4.406 124.058 119.914 -0.437 0.000 2.465 69 V HA 0.411 4.531 4.120 0.001 0.000 0.279 69 V C -0.424 175.286 176.094 -0.639 0.000 1.045 69 V CA -0.378 61.667 62.300 -0.424 0.000 0.938 69 V CB 1.169 32.878 31.823 -0.190 0.000 0.986 69 V HN 0.713 nan 8.190 nan 0.000 0.467 70 H N 4.074 122.748 119.070 -0.660 0.000 2.524 70 H HA 0.501 5.057 4.556 0.001 0.000 0.353 70 H C -1.485 173.313 175.328 -0.883 0.000 1.136 70 H CA -0.398 55.147 56.048 -0.838 0.000 1.193 70 H CB 1.810 30.724 29.762 -1.413 0.000 1.558 70 H HN 0.533 nan 8.280 nan 0.000 0.515 71 Y N 1.935 121.967 120.300 -0.448 0.000 2.326 71 Y HA 0.274 4.824 4.550 0.001 0.000 0.329 71 Y C -0.084 175.703 175.900 -0.188 0.000 0.973 71 Y CA -0.731 57.212 58.100 -0.262 0.000 1.162 71 Y CB 1.431 39.741 38.460 -0.251 0.000 1.147 71 Y HN 0.376 nan 8.280 nan 0.000 0.456 72 I N 5.468 126.118 120.570 0.132 0.000 2.382 72 I HA 0.273 4.444 4.170 0.001 0.000 0.285 72 I C -0.972 175.232 176.117 0.146 0.000 1.007 72 I CA -0.762 60.614 61.300 0.126 0.000 1.142 72 I CB 1.445 39.515 38.000 0.116 0.000 1.289 72 I HN 0.453 nan 8.210 nan 0.000 0.453 73 L N 7.320 128.576 121.223 0.054 0.000 2.322 73 L HA 0.549 4.889 4.340 0.001 0.000 0.281 73 L C -0.413 176.421 176.870 -0.061 0.000 1.014 73 L CA -0.065 54.778 54.840 0.006 0.000 0.815 73 L CB 1.644 43.667 42.059 -0.060 0.000 1.247 73 L HN 0.630 nan 8.230 nan 0.000 0.421 74 E N 4.700 124.853 120.200 -0.079 0.000 2.218 74 E HA 0.557 4.907 4.350 0.001 0.000 0.263 74 E C -1.882 174.505 176.600 -0.355 0.000 0.879 74 E CA -0.520 55.739 56.400 -0.235 0.000 0.762 74 E CB 1.264 30.863 29.700 -0.169 0.000 1.166 74 E HN 0.688 nan 8.360 nan 0.000 0.415 75 L N 4.960 125.833 121.223 -0.582 0.000 2.356 75 L HA 0.451 4.792 4.340 0.001 0.000 0.277 75 L C -0.747 175.737 176.870 -0.644 0.000 0.996 75 L CA -0.848 53.556 54.840 -0.727 0.000 0.822 75 L CB 1.250 42.489 42.059 -1.366 0.000 1.256 75 L HN 0.682 nan 8.230 nan 0.000 0.413 76 F N 2.071 121.953 119.950 -0.114 0.000 2.660 76 F HA 0.236 4.764 4.527 0.000 0.000 0.342 76 F C -0.176 175.851 175.800 0.378 0.000 1.195 76 F CA -0.367 57.682 58.000 0.081 0.000 1.300 76 F CB -0.078 38.960 39.000 0.063 0.000 1.616 76 F HN 0.382 nan 8.300 nan 0.000 0.592 77 W N -0.815 120.531 121.300 0.076 0.000 2.941 77 W HA 0.289 4.950 4.660 0.001 0.000 0.352 77 W C 0.487 177.063 176.519 0.096 0.000 1.368 77 W CA -1.572 55.827 57.345 0.090 0.000 1.232 77 W CB -0.394 29.102 29.460 0.060 0.000 1.586 77 W HN -0.014 nan 8.180 nan 0.000 0.649 78 H N 2.437 121.669 119.070 0.270 0.000 3.004 78 H HA 0.052 4.608 4.556 0.001 0.000 0.316 78 H C -1.752 173.652 175.328 0.127 0.000 1.014 78 H CA -0.854 55.284 56.048 0.151 0.000 1.454 78 H CB 0.921 30.744 29.762 0.101 0.000 1.472 78 H HN -0.286 nan 8.280 nan 0.000 0.571 79 P HA -0.010 nan 4.420 nan 0.000 0.235 79 P C -0.716 176.415 177.300 -0.283 0.000 1.720 79 P CA 0.261 63.211 63.100 -0.251 0.000 1.003 79 P CB -0.349 31.233 31.700 -0.197 0.000 1.968 80 D N 1.257 121.564 120.400 -0.156 0.000 2.232 80 D HA 0.072 4.713 4.640 0.001 0.000 0.242 80 D C 1.320 177.617 176.300 -0.005 0.000 1.093 80 D CA -0.547 53.430 54.000 -0.037 0.000 0.845 80 D CB 1.087 41.963 40.800 0.127 0.000 1.124 80 D HN -0.030 nan 8.370 nan 0.000 0.467 81 I N 2.541 123.105 120.570 -0.010 0.000 2.361 81 I HA -0.168 4.002 4.170 0.001 0.000 0.251 81 I C 1.959 178.083 176.117 0.012 0.000 1.133 81 I CA 1.036 62.332 61.300 -0.006 0.000 1.413 81 I CB -0.591 37.405 38.000 -0.006 0.000 1.073 81 I HN 0.372 nan 8.210 nan 0.000 0.424 82 L N -0.362 120.879 121.223 0.030 0.000 2.156 82 L HA -0.076 4.264 4.340 0.001 0.000 0.208 82 L C 2.470 179.370 176.870 0.050 0.000 1.095 82 L CA 0.752 55.615 54.840 0.038 0.000 0.770 82 L CB -0.490 41.597 42.059 0.046 0.000 0.914 82 L HN 0.354 nan 8.230 nan 0.000 0.439 83 L N 0.260 121.525 121.223 0.071 0.000 2.044 83 L HA -0.049 4.291 4.340 0.001 0.000 0.205 83 L C 2.645 179.552 176.870 0.062 0.000 1.075 83 L CA 1.966 56.867 54.840 0.102 0.000 0.747 83 L CB -0.861 41.299 42.059 0.168 0.000 0.903 83 L HN 0.109 nan 8.230 nan 0.000 0.435 84 A N -1.236 121.597 122.820 0.021 0.000 1.892 84 A HA -0.280 4.041 4.320 0.001 0.000 0.218 84 A C 2.551 180.124 177.584 -0.020 0.000 1.188 84 A CA 2.277 54.298 52.037 -0.026 0.000 0.631 84 A CB -1.296 17.678 19.000 -0.043 0.000 0.822 84 A HN 0.561 nan 8.150 nan 0.000 0.447 85 S N -0.748 114.950 115.700 -0.003 0.000 2.355 85 S HA -0.119 4.351 4.470 0.001 0.000 0.222 85 S C 2.289 176.891 174.600 0.002 0.000 1.031 85 S CA 1.808 60.007 58.200 -0.002 0.000 0.993 85 S CB -0.417 62.787 63.200 0.006 0.000 0.859 85 S HN 0.609 nan 8.310 nan 0.000 0.453 86 S N 1.643 117.355 115.700 0.019 0.000 2.348 86 S HA -0.069 4.401 4.470 0.001 0.000 0.221 86 S C 1.746 176.357 174.600 0.018 0.000 1.033 86 S CA 1.328 59.543 58.200 0.026 0.000 1.010 86 S CB -0.729 62.500 63.200 0.048 0.000 0.891 86 S HN 0.394 nan 8.310 nan 0.000 0.442 87 L N 2.111 123.349 121.223 0.025 0.000 2.013 87 L HA -0.179 4.162 4.340 0.001 0.000 0.212 87 L C 2.592 179.441 176.870 -0.034 0.000 1.073 87 L CA 1.875 56.720 54.840 0.009 0.000 0.753 87 L CB -0.972 41.083 42.059 -0.007 0.000 0.890 87 L HN 0.384 nan 8.230 nan 0.000 0.432 88 Q N -0.604 119.168 119.800 -0.047 0.000 2.077 88 Q HA -0.291 4.049 4.340 0.001 0.000 0.206 88 Q C 2.187 178.147 176.000 -0.067 0.000 0.989 88 Q CA 2.245 58.008 55.803 -0.067 0.000 0.853 88 Q CB -0.053 28.651 28.738 -0.056 0.000 0.907 88 Q HN 0.511 nan 8.270 nan 0.000 0.418 89 K N -0.011 120.364 120.400 -0.042 0.000 2.155 89 K HA -0.109 4.211 4.320 0.001 0.000 0.203 89 K C 2.077 178.650 176.600 -0.045 0.000 1.052 89 K CA 0.751 57.014 56.287 -0.040 0.000 0.948 89 K CB -0.107 32.383 32.500 -0.017 0.000 0.728 89 K HN 0.151 nan 8.250 nan 0.000 0.448 90 L N 1.409 122.613 121.223 -0.033 0.000 2.083 90 L HA -0.135 4.205 4.340 0.001 0.000 0.209 90 L C 1.697 178.528 176.870 -0.064 0.000 1.083 90 L CA 1.581 56.402 54.840 -0.031 0.000 0.752 90 L CB -0.312 41.745 42.059 -0.004 0.000 0.899 90 L HN 0.132 nan 8.230 nan 0.000 0.433 91 L N -1.112 120.062 121.223 -0.082 0.000 2.056 91 L HA -0.217 4.124 4.340 0.001 0.000 0.207 91 L C 2.524 179.293 176.870 -0.167 0.000 1.078 91 L CA 1.442 56.206 54.840 -0.126 0.000 0.749 91 L CB -0.465 41.507 42.059 -0.146 0.000 0.901 91 L HN 0.258 nan 8.230 nan 0.000 0.433 92 I N 0.051 120.528 120.570 -0.155 0.000 2.226 92 I HA -0.274 3.896 4.170 0.001 0.000 0.245 92 I C 2.771 178.792 176.117 -0.160 0.000 1.100 92 I CA 1.247 62.446 61.300 -0.168 0.000 1.374 92 I CB -0.422 37.502 38.000 -0.127 0.000 1.057 92 I HN 0.176 nan 8.210 nan 0.000 0.413 93 A N 0.475 123.218 122.820 -0.128 0.000 1.933 93 A HA -0.249 4.071 4.320 0.001 0.000 0.218 93 A C 2.332 179.795 177.584 -0.202 0.000 1.175 93 A CA 1.855 53.809 52.037 -0.138 0.000 0.628 93 A CB -0.501 18.452 19.000 -0.078 0.000 0.814 93 A HN 0.297 nan 8.150 nan 0.000 0.444 94 R N 0.046 120.445 120.500 -0.169 0.000 2.092 94 R HA 0.062 4.402 4.340 0.001 0.000 0.231 94 R C 1.813 177.986 176.300 -0.212 0.000 1.119 94 R CA 1.358 57.354 56.100 -0.173 0.000 0.970 94 R CB -0.762 29.462 30.300 -0.126 0.000 0.864 94 R HN 0.516 nan 8.270 nan 0.000 0.440 95 L N -0.577 120.517 121.223 -0.214 0.000 2.093 95 L HA -0.131 4.210 4.340 0.001 0.000 0.208 95 L C 2.223 178.962 176.870 -0.219 0.000 1.085 95 L CA 0.922 55.652 54.840 -0.183 0.000 0.755 95 L CB -0.447 41.495 42.059 -0.195 0.000 0.904 95 L HN 0.038 nan 8.230 nan 0.000 0.435 96 V N 0.080 119.801 119.914 -0.321 0.000 2.295 96 V HA -0.267 3.853 4.120 0.001 0.000 0.246 96 V C 2.337 177.837 176.094 -0.990 0.000 1.049 96 V CA 1.857 63.862 62.300 -0.492 0.000 1.024 96 V CB -0.448 31.131 31.823 -0.407 0.000 0.648 96 V HN 0.479 nan 8.190 nan 0.000 0.447 97 E N -0.197 119.398 120.200 -1.008 0.000 2.204 97 E HA -0.244 4.106 4.350 0.001 0.000 0.195 97 E C 2.055 178.408 176.600 -0.411 0.000 0.990 97 E CA 1.188 56.934 56.400 -1.089 0.000 0.821 97 E CB -0.193 29.203 29.700 -0.506 0.000 0.750 97 E HN 0.429 nan 8.360 nan 0.000 0.477 98 L N 0.659 121.738 121.223 -0.239 0.000 2.156 98 L HA -0.066 4.274 4.340 0.001 0.000 0.208 98 L C 1.904 178.872 176.870 0.162 0.000 1.095 98 L CA 1.303 56.156 54.840 0.022 0.000 0.770 98 L CB -0.087 41.990 42.059 0.030 0.000 0.914 98 L HN 0.090 nan 8.230 nan 0.000 0.439 99 L N -1.807 119.405 121.223 -0.018 0.000 2.275 99 L HA -0.186 4.154 4.340 0.001 0.000 0.215 99 L C 2.128 179.140 176.870 0.235 0.000 1.119 99 L CA 0.505 55.370 54.840 0.041 0.000 0.790 99 L CB -0.577 41.419 42.059 -0.104 0.000 0.919 99 L HN 0.435 nan 8.230 nan 0.000 0.443 100 W N 0.037 121.419 121.300 0.138 0.000 2.436 100 W HA -0.068 4.592 4.660 0.000 0.000 0.284 100 W C 2.103 178.698 176.519 0.127 0.000 1.225 100 W CA 0.388 57.796 57.345 0.106 0.000 1.271 100 W CB -1.152 28.350 29.460 0.070 0.000 1.114 100 W HN 0.231 nan 8.180 nan 0.000 0.559 101 N N -0.845 118.076 118.700 0.368 0.000 2.550 101 N HA -0.127 4.614 4.740 0.001 0.000 0.186 101 N C 0.830 176.429 175.510 0.148 0.000 1.110 101 N CA 0.845 54.031 53.050 0.226 0.000 0.912 101 N CB -0.597 37.999 38.487 0.181 0.000 0.968 101 N HN 0.096 nan 8.380 nan 0.000 0.448 102 Y N -1.036 119.341 120.300 0.129 0.000 2.458 102 Y HA 0.315 4.866 4.550 0.000 0.000 0.256 102 Y C 1.583 177.529 175.900 0.078 0.000 1.159 102 Y CA -0.009 58.148 58.100 0.095 0.000 1.261 102 Y CB 0.371 38.882 38.460 0.085 0.000 1.119 102 Y HN 0.039 nan 8.280 nan 0.000 0.524 103 G N 0.510 109.442 108.800 0.219 0.000 2.132 103 G HA2 -0.224 3.736 3.960 0.001 0.000 0.234 103 G HA3 -0.224 3.736 3.960 0.001 0.000 0.234 103 G C -0.228 174.762 174.900 0.150 0.000 0.989 103 G CA -0.096 45.092 45.100 0.148 0.000 0.676 103 G HN 0.096 nan 8.290 nan 0.000 0.522 104 I N 0.873 121.566 120.570 0.203 0.000 2.377 104 I HA 0.307 4.477 4.170 0.001 0.000 0.293 104 I C 0.491 176.760 176.117 0.252 0.000 0.987 104 I CA -0.936 60.464 61.300 0.168 0.000 1.185 104 I CB 1.438 39.501 38.000 0.105 0.000 1.341 104 I HN 0.126 nan 8.210 nan 0.000 0.455 105 E N 4.960 125.267 120.200 0.178 0.000 1.856 105 E HA 0.408 4.759 4.350 0.001 0.000 0.263 105 E C -0.149 176.590 176.600 0.232 0.000 1.137 105 E CA -0.277 56.241 56.400 0.196 0.000 1.007 105 E CB 0.706 30.456 29.700 0.084 0.000 1.117 105 E HN 0.668 nan 8.360 nan 0.000 0.438 106 A N 2.177 125.207 122.820 0.350 0.000 2.282 106 A HA 0.676 4.996 4.320 0.001 0.000 0.319 106 A C -0.025 177.752 177.584 0.322 0.000 1.121 106 A CA -0.530 51.639 52.037 0.220 0.000 0.836 106 A CB 1.158 20.195 19.000 0.063 0.000 1.146 106 A HN 0.462 nan 8.150 nan 0.000 0.494 107 S N 0.333 116.162 115.700 0.214 0.000 2.618 107 S HA 0.747 5.218 4.470 0.001 0.000 0.277 107 S C -0.705 173.991 174.600 0.161 0.000 1.138 107 S CA -0.871 57.459 58.200 0.217 0.000 0.844 107 S CB 1.561 64.869 63.200 0.181 0.000 1.127 107 S HN 0.942 nan 8.310 nan 0.000 0.474 108 R N 0.308 120.887 120.500 0.131 0.000 2.514 108 R HA 0.567 4.908 4.340 0.001 0.000 0.301 108 R C -0.872 175.493 176.300 0.108 0.000 0.962 108 R CA -0.668 55.493 56.100 0.102 0.000 0.882 108 R CB 1.052 31.378 30.300 0.044 0.000 1.143 108 R HN 0.783 nan 8.270 nan 0.000 0.452 109 R N 3.388 123.974 120.500 0.143 0.000 2.494 109 R HA 0.249 4.589 4.340 0.001 0.000 0.284 109 R C 0.187 176.538 176.300 0.084 0.000 1.525 109 R CA 0.222 56.379 56.100 0.095 0.000 1.460 109 R CB 1.551 31.899 30.300 0.080 0.000 1.134 109 R HN 1.090 nan 8.270 nan 0.000 0.592 110 G N 2.508 111.337 108.800 0.048 0.000 2.950 110 G HA2 -0.405 3.556 3.960 0.001 0.000 0.299 110 G HA3 -0.405 3.556 3.960 0.001 0.000 0.299 110 G C 0.420 175.332 174.900 0.020 0.000 1.310 110 G CA 0.556 45.675 45.100 0.032 0.000 0.994 110 G HN 0.634 nan 8.290 nan 0.000 0.575 111 D N 1.162 121.573 120.400 0.018 0.000 2.433 111 D HA 0.242 4.882 4.640 0.001 0.000 0.211 111 D C -0.337 175.951 176.300 -0.020 0.000 1.114 111 D CA 0.284 54.277 54.000 -0.011 0.000 0.837 111 D CB 0.244 41.033 40.800 -0.017 0.000 0.984 111 D HN 0.366 nan 8.370 nan 0.000 0.505 112 D N 0.935 121.350 120.400 0.025 0.000 2.163 112 D HA 0.385 5.025 4.640 0.001 0.000 0.248 112 D C 0.254 176.553 176.300 -0.003 0.000 1.035 112 D CA -0.433 53.563 54.000 -0.006 0.000 0.872 112 D CB 2.405 43.245 40.800 0.067 0.000 1.183 112 D HN 0.107 nan 8.370 nan 0.000 0.445 113 I N 2.068 122.549 120.570 -0.148 0.000 2.331 113 I HA 0.223 4.393 4.170 0.001 0.000 0.292 113 I C -0.655 175.308 176.117 -0.258 0.000 0.998 113 I CA -0.595 60.630 61.300 -0.125 0.000 1.267 113 I CB 0.630 38.535 38.000 -0.158 0.000 1.386 113 I HN 0.155 nan 8.210 nan 0.000 0.476 114 Y N 4.656 124.941 120.300 -0.026 0.000 2.446 114 Y HA 0.612 5.162 4.550 0.000 0.000 0.345 114 Y C -0.364 175.536 175.900 -0.001 0.000 0.984 114 Y CA -0.763 57.329 58.100 -0.013 0.000 1.058 114 Y CB 2.266 40.725 38.460 -0.000 0.000 1.220 114 Y HN 0.123 nan 8.280 nan 0.000 0.455 115 V N 3.639 123.630 119.914 0.128 0.000 2.488 115 V HA 0.248 4.368 4.120 0.001 0.000 0.293 115 V C -0.180 175.968 176.094 0.090 0.000 1.027 115 V CA -1.305 61.047 62.300 0.087 0.000 0.862 115 V CB 1.355 33.189 31.823 0.017 0.000 1.008 115 V HN 0.971 nan 8.190 nan 0.000 0.428 116 N N 3.972 122.728 118.700 0.092 0.000 2.746 116 N HA -0.198 4.543 4.740 0.001 0.000 0.250 116 N C 1.081 176.644 175.510 0.088 0.000 1.055 116 N CA 0.785 53.876 53.050 0.069 0.000 0.699 116 N CB -0.603 37.910 38.487 0.044 0.000 0.919 116 N HN 1.582 nan 8.380 nan 0.000 0.548 117 G N -0.168 108.704 108.800 0.121 0.000 2.196 117 G HA2 -0.352 3.608 3.960 0.001 0.000 0.268 117 G HA3 -0.352 3.608 3.960 0.001 0.000 0.268 117 G C 0.105 175.161 174.900 0.259 0.000 0.975 117 G CA 1.029 46.206 45.100 0.129 0.000 0.648 117 G HN 0.622 nan 8.290 nan 0.000 0.538 118 R N -0.107 120.544 120.500 0.251 0.000 2.514 118 R HA 0.482 4.822 4.340 0.001 0.000 0.301 118 R C 0.051 176.322 176.300 -0.048 0.000 0.962 118 R CA -0.873 55.316 56.100 0.148 0.000 0.882 118 R CB 1.410 31.737 30.300 0.045 0.000 1.143 118 R HN 0.130 nan 8.270 nan 0.000 0.452 119 K N 2.572 122.828 120.400 -0.239 0.000 2.349 119 K HA 0.015 4.336 4.320 0.001 0.000 0.288 119 K C 0.713 177.104 176.600 -0.348 0.000 1.058 119 K CA -0.079 55.835 56.287 -0.621 0.000 0.953 119 K CB 0.720 32.948 32.500 -0.453 0.000 0.997 119 K HN 0.334 nan 8.250 nan 0.000 0.477 120 L N 3.223 124.226 121.223 -0.367 0.000 2.354 120 L HA 0.099 4.440 4.340 0.001 0.000 0.212 120 L C 0.224 176.965 176.870 -0.215 0.000 1.091 120 L CA 0.845 55.540 54.840 -0.241 0.000 0.828 120 L CB 0.230 42.156 42.059 -0.222 0.000 0.973 120 L HN 0.641 nan 8.230 nan 0.000 0.461 121 S N -0.559 114.998 115.700 -0.238 0.000 2.704 121 S HA 0.765 5.235 4.470 0.001 0.000 0.296 121 S C -0.463 174.057 174.600 -0.133 0.000 1.138 121 S CA -0.468 57.625 58.200 -0.178 0.000 0.875 121 S CB 1.766 64.855 63.200 -0.186 0.000 1.151 121 S HN 0.256 nan 8.310 nan 0.000 0.500 122 I N -2.063 118.455 120.570 -0.086 0.000 2.894 122 I HA 0.908 5.078 4.170 0.001 0.000 0.302 122 I C -0.759 175.345 176.117 -0.021 0.000 1.188 122 I CA -0.640 60.649 61.300 -0.018 0.000 1.014 122 I CB 1.930 39.966 38.000 0.060 0.000 1.242 122 I HN 0.740 nan 8.210 nan 0.000 0.430 123 S N 3.596 119.306 115.700 0.016 0.000 2.552 123 S HA 0.829 5.300 4.470 0.001 0.000 0.272 123 S C -1.864 172.765 174.600 0.049 0.000 1.150 123 S CA -0.399 57.803 58.200 0.004 0.000 0.849 123 S CB 1.920 65.071 63.200 -0.082 0.000 1.113 123 S HN 0.780 nan 8.310 nan 0.000 0.458 124 I N 2.017 122.624 120.570 0.061 0.000 2.841 124 I HA 0.865 5.035 4.170 0.001 0.000 0.298 124 I C -1.333 174.795 176.117 0.018 0.000 1.304 124 I CA -0.074 61.254 61.300 0.047 0.000 1.019 124 I CB 1.971 40.015 38.000 0.073 0.000 1.282 124 I HN 0.948 nan 8.210 nan 0.000 0.432 125 A N 3.965 126.784 122.820 -0.001 0.000 2.427 125 A HA 0.882 5.203 4.320 0.001 0.000 0.298 125 A C -0.705 176.865 177.584 -0.024 0.000 1.036 125 A CA -0.144 51.880 52.037 -0.023 0.000 0.701 125 A CB 1.764 20.743 19.000 -0.035 0.000 1.250 125 A HN 0.775 nan 8.150 nan 0.000 0.412 126 T N -0.136 114.395 114.554 -0.038 0.000 2.637 126 T HA 0.725 5.075 4.350 0.001 0.000 0.303 126 T C -1.351 173.312 174.700 -0.062 0.000 1.288 126 T CA 0.415 62.492 62.100 -0.039 0.000 1.040 126 T CB 1.093 69.945 68.868 -0.027 0.000 1.644 126 T HN 2.035 nan 8.240 nan 0.000 0.480 127 V N 0.336 120.215 119.914 -0.059 0.000 3.130 127 V HA 0.995 5.116 4.120 0.001 0.000 0.310 127 V C -0.285 175.772 176.094 -0.062 0.000 1.158 127 V CA -0.334 61.919 62.300 -0.079 0.000 1.029 127 V CB 1.418 33.192 31.823 -0.083 0.000 1.057 127 V HN 1.206 nan 8.190 nan 0.000 0.436 128 S N 0.722 116.379 115.700 -0.071 0.000 2.726 128 S HA 0.723 5.193 4.470 0.001 0.000 0.308 128 S C -2.202 172.382 174.600 -0.026 0.000 1.115 128 S CA -1.503 56.676 58.200 -0.034 0.000 0.965 128 S CB 1.512 64.697 63.200 -0.025 0.000 1.145 128 S HN 0.595 nan 8.310 nan 0.000 0.532 129 P HA 0.020 nan 4.420 nan 0.000 0.225 129 P C 0.942 178.260 177.300 0.030 0.000 1.148 129 P CA 0.790 63.899 63.100 0.015 0.000 0.779 129 P CB -0.055 31.667 31.700 0.037 0.000 0.780 130 V N -5.975 113.966 119.914 0.046 0.000 3.330 130 V HA 0.403 4.524 4.120 0.001 0.000 0.309 130 V C 0.203 176.301 176.094 0.006 0.000 1.481 130 V CA 0.254 62.611 62.300 0.094 0.000 1.068 130 V CB -0.185 31.776 31.823 0.230 0.000 0.935 130 V HN 0.105 nan 8.190 nan 0.000 0.453 131 S N -0.366 115.249 115.700 -0.141 0.000 2.636 131 S HA 0.760 5.230 4.470 0.001 0.000 0.268 131 S C -1.369 173.064 174.600 -0.279 0.000 1.159 131 S CA -0.825 57.165 58.200 -0.350 0.000 0.815 131 S CB 1.988 64.695 63.200 -0.821 0.000 1.130 131 S HN 0.114 nan 8.310 nan 0.000 0.471 132 I N 1.432 121.794 120.570 -0.346 0.000 2.412 132 I HA 0.570 4.741 4.170 0.001 0.000 0.296 132 I C -0.374 175.573 176.117 -0.283 0.000 0.987 132 I CA -0.493 60.648 61.300 -0.265 0.000 1.180 132 I CB 1.645 39.476 38.000 -0.282 0.000 1.340 132 I HN 0.622 nan 8.210 nan 0.000 0.455 133 K N 7.011 127.301 120.400 -0.185 0.000 2.443 133 K HA 0.661 4.981 4.320 0.001 0.000 0.252 133 K C -1.067 175.478 176.600 -0.091 0.000 0.933 133 K CA -0.551 55.653 56.287 -0.138 0.000 0.792 133 K CB 2.956 35.400 32.500 -0.094 0.000 1.185 133 K HN 0.481 nan 8.250 nan 0.000 0.425 134 I N 1.875 122.399 120.570 -0.075 0.000 2.582 134 I HA 0.250 4.420 4.170 0.001 0.000 0.292 134 I C -0.443 175.669 176.117 -0.009 0.000 1.066 134 I CA -0.798 60.470 61.300 -0.052 0.000 1.053 134 I CB 2.266 40.208 38.000 -0.096 0.000 1.241 134 I HN 0.474 nan 8.210 nan 0.000 0.421 135 H N 7.013 126.022 119.070 -0.101 0.000 2.538 135 H HA 0.649 5.206 4.556 0.001 0.000 0.353 135 H C -1.747 173.502 175.328 -0.133 0.000 1.109 135 H CA -0.626 55.333 56.048 -0.149 0.000 1.192 135 H CB 2.151 31.787 29.762 -0.211 0.000 1.555 135 H HN 0.488 nan 8.280 nan 0.000 0.518 136 I N 3.614 123.674 120.570 -0.850 0.000 2.499 136 I HA 0.310 4.481 4.170 0.001 0.000 0.288 136 I C 0.079 175.755 176.117 -0.736 0.000 1.048 136 I CA -0.747 60.174 61.300 -0.633 0.000 1.062 136 I CB 2.207 39.911 38.000 -0.494 0.000 1.238 136 I HN 0.653 nan 8.210 nan 0.000 0.426 137 G N 6.963 115.471 108.800 -0.486 0.000 2.470 137 G HA2 0.763 4.724 3.960 0.001 0.000 0.320 137 G HA3 0.763 4.724 3.960 0.001 0.000 0.320 137 G C -1.137 173.661 174.900 -0.170 0.000 1.245 137 G CA -0.442 44.513 45.100 -0.242 0.000 0.935 137 G HN 0.417 nan 8.290 nan 0.000 0.476 138 L N 2.625 123.750 121.223 -0.164 0.000 2.349 138 L HA 0.329 4.669 4.340 0.001 0.000 0.278 138 L C -0.431 176.340 176.870 -0.165 0.000 0.996 138 L CA -1.214 53.543 54.840 -0.138 0.000 0.825 138 L CB 1.781 43.805 42.059 -0.059 0.000 1.243 138 L HN 0.418 nan 8.230 nan 0.000 0.412 139 N N 1.723 120.333 118.700 -0.149 0.000 2.412 139 N HA 0.022 4.763 4.740 0.001 0.000 0.254 139 N C 0.681 176.111 175.510 -0.134 0.000 1.232 139 N CA -0.007 52.966 53.050 -0.129 0.000 0.880 139 N CB 2.321 40.744 38.487 -0.107 0.000 1.076 139 N HN 0.344 nan 8.380 nan 0.000 0.458 140 V N 2.591 122.438 119.914 -0.112 0.000 2.581 140 V HA 0.040 4.160 4.120 0.001 0.000 0.240 140 V C 0.951 177.000 176.094 -0.076 0.000 1.054 140 V CA 1.313 63.554 62.300 -0.099 0.000 1.076 140 V CB 0.074 31.851 31.823 -0.077 0.000 0.748 140 V HN 0.547 nan 8.190 nan 0.000 0.474 141 K N -0.635 119.730 120.400 -0.058 0.000 2.258 141 K HA 0.466 4.786 4.320 0.001 0.000 0.236 141 K C 0.413 176.989 176.600 -0.040 0.000 1.008 141 K CA -0.242 56.021 56.287 -0.041 0.000 0.869 141 K CB 1.717 34.202 32.500 -0.024 0.000 1.171 141 K HN -0.100 nan 8.250 nan 0.000 0.447 142 T N 0.016 114.552 114.554 -0.031 0.000 3.022 142 T HA 0.075 4.426 4.350 0.001 0.000 0.250 142 T C 0.529 175.220 174.700 -0.015 0.000 1.060 142 T CA -0.127 61.957 62.100 -0.027 0.000 1.013 142 T CB 0.255 69.108 68.868 -0.025 0.000 0.982 142 T HN 0.208 nan 8.240 nan 0.000 0.508 143 V N 1.594 121.502 119.914 -0.010 0.000 2.740 143 V HA 0.435 4.555 4.120 0.001 0.000 0.303 143 V C 1.738 177.833 176.094 0.003 0.000 1.054 143 V CA 0.808 63.106 62.300 -0.002 0.000 1.106 143 V CB 0.193 32.016 31.823 0.000 0.000 0.957 143 V HN 0.628 nan 8.190 nan 0.000 0.486 144 G N 3.010 111.814 108.800 0.006 0.000 2.234 144 G HA2 -0.228 3.733 3.960 0.001 0.000 0.260 144 G HA3 -0.228 3.733 3.960 0.001 0.000 0.260 144 G C 0.176 175.083 174.900 0.011 0.000 0.987 144 G CA 0.068 45.175 45.100 0.011 0.000 0.625 144 G HN 0.849 nan 8.290 nan 0.000 0.532 145 V N 2.981 122.898 119.914 0.005 0.000 2.470 145 V HA 0.360 4.480 4.120 0.001 0.000 0.276 145 V C -1.218 174.879 176.094 0.005 0.000 1.040 145 V CA -1.021 61.281 62.300 0.004 0.000 1.008 145 V CB 0.935 32.754 31.823 -0.007 0.000 0.990 145 V HN 0.187 nan 8.190 nan 0.000 0.477 146 P HA 0.124 nan 4.420 nan 0.000 0.262 146 P C -2.423 174.882 177.300 0.008 0.000 1.182 146 P CA -0.560 62.545 63.100 0.008 0.000 0.761 146 P CB -0.245 31.461 31.700 0.010 0.000 0.795 147 P HA 0.239 nan 4.420 nan 0.000 0.268 147 P C 0.828 178.135 177.300 0.011 0.000 1.204 147 P CA 0.639 63.744 63.100 0.009 0.000 0.768 147 P CB 0.546 32.251 31.700 0.007 0.000 0.842 148 G N 0.738 109.547 108.800 0.014 0.000 2.725 148 G HA2 -0.086 3.875 3.960 0.001 0.000 0.100 148 G HA3 -0.086 3.875 3.960 0.001 0.000 0.100 148 G C -0.402 174.513 174.900 0.026 0.000 2.315 148 G CA -0.295 44.816 45.100 0.019 0.000 1.153 148 G HN 0.521 nan 8.290 nan 0.000 0.325 149 V N 2.509 122.441 119.914 0.029 0.000 2.997 149 V HA 0.480 4.601 4.120 0.001 0.000 0.311 149 V C -0.653 175.459 176.094 0.030 0.000 1.066 149 V CA -0.463 61.863 62.300 0.044 0.000 1.039 149 V CB 1.668 33.527 31.823 0.060 0.000 1.081 149 V HN 0.485 nan 8.190 nan 0.000 0.467 150 D N 2.680 123.106 120.400 0.042 0.000 2.317 150 D HA 0.529 5.169 4.640 0.001 0.000 0.234 150 D C -0.193 176.112 176.300 0.008 0.000 1.112 150 D CA 0.110 54.125 54.000 0.026 0.000 0.840 150 D CB 1.897 42.719 40.800 0.037 0.000 1.078 150 D HN 0.638 nan 8.370 nan 0.000 0.486 151 A N 2.982 125.791 122.820 -0.019 0.000 2.281 151 A HA 0.771 5.092 4.320 0.001 0.000 0.329 151 A C -0.445 177.109 177.584 -0.051 0.000 1.122 151 A CA -0.707 51.298 52.037 -0.053 0.000 0.850 151 A CB 1.344 20.311 19.000 -0.055 0.000 1.207 151 A HN 0.667 nan 8.150 nan 0.000 0.495 152 I N -0.217 120.306 120.570 -0.078 0.000 2.894 152 I HA 0.706 4.876 4.170 0.001 0.000 0.302 152 I C 0.126 176.184 176.117 -0.097 0.000 1.188 152 I CA -0.544 60.713 61.300 -0.072 0.000 1.014 152 I CB 2.226 40.188 38.000 -0.063 0.000 1.242 152 I HN 0.796 nan 8.210 nan 0.000 0.430 153 G N 4.700 113.445 108.800 -0.092 0.000 2.644 153 G HA2 0.462 4.423 3.960 0.001 0.000 0.307 153 G HA3 0.462 4.423 3.960 0.001 0.000 0.307 153 G C 0.256 175.073 174.900 -0.138 0.000 1.250 153 G CA -0.661 44.371 45.100 -0.113 0.000 0.996 153 G HN 0.688 nan 8.290 nan 0.000 0.489 154 L N -0.549 120.569 121.223 -0.175 0.000 2.201 154 L HA -0.008 4.332 4.340 0.001 0.000 0.212 154 L C 2.660 179.444 176.870 -0.144 0.000 1.105 154 L CA 1.218 55.923 54.840 -0.224 0.000 0.775 154 L CB -0.053 41.834 42.059 -0.286 0.000 0.913 154 L HN 0.793 nan 8.230 nan 0.000 0.440 155 E N 0.508 120.649 120.200 -0.099 0.000 2.047 155 E HA -0.279 4.071 4.350 0.001 0.000 0.191 155 E C 2.096 178.667 176.600 -0.049 0.000 0.987 155 E CA 1.185 57.549 56.400 -0.060 0.000 0.799 155 E CB 0.058 29.731 29.700 -0.045 0.000 0.752 155 E HN 0.422 nan 8.360 nan 0.000 0.449 156 E N 0.148 120.316 120.200 -0.053 0.000 2.204 156 E HA -0.157 4.194 4.350 0.001 0.000 0.195 156 E C 1.723 178.300 176.600 -0.038 0.000 0.990 156 E CA 0.591 56.968 56.400 -0.039 0.000 0.821 156 E CB 0.044 29.721 29.700 -0.038 0.000 0.750 156 E HN 0.338 nan 8.360 nan 0.000 0.477 157 L N -0.149 121.038 121.223 -0.060 0.000 2.591 157 L HA 0.177 4.517 4.340 0.001 0.000 0.228 157 L C 1.058 177.909 176.870 -0.032 0.000 1.133 157 L CA 0.255 55.063 54.840 -0.054 0.000 0.880 157 L CB 0.018 42.016 42.059 -0.102 0.000 1.033 157 L HN 0.252 nan 8.230 nan 0.000 0.450 158 G N 1.735 110.518 108.800 -0.028 0.000 2.333 158 G HA2 -0.278 3.683 3.960 0.001 0.000 0.296 158 G HA3 -0.278 3.683 3.960 0.001 0.000 0.296 158 G C -0.193 174.716 174.900 0.016 0.000 1.059 158 G CA 0.013 45.112 45.100 -0.001 0.000 1.050 158 G HN 0.334 nan 8.290 nan 0.000 0.508 159 I N -0.003 120.553 120.570 -0.024 0.000 2.466 159 I HA 0.249 4.420 4.170 0.001 0.000 0.289 159 I C -0.228 175.890 176.117 0.001 0.000 1.026 159 I CA -1.008 60.287 61.300 -0.009 0.000 1.078 159 I CB 1.875 39.754 38.000 -0.201 0.000 1.249 159 I HN 0.184 nan 8.210 nan 0.000 0.429 160 D N 8.326 128.773 120.400 0.078 0.000 2.339 160 D HA 0.165 4.805 4.640 0.001 0.000 0.256 160 D C -1.773 174.581 176.300 0.090 0.000 1.214 160 D CA -1.509 52.534 54.000 0.072 0.000 0.877 160 D CB 1.462 42.316 40.800 0.091 0.000 1.111 160 D HN 0.165 nan 8.370 nan 0.000 0.478 161 P HA -0.164 nan 4.420 nan 0.000 0.214 161 P C 1.223 178.581 177.300 0.098 0.000 1.163 161 P CA 1.466 64.603 63.100 0.062 0.000 0.889 161 P CB 0.114 31.820 31.700 0.010 0.000 0.790 162 T N -0.294 114.298 114.554 0.064 0.000 2.684 162 T HA -0.207 4.143 4.350 0.001 0.000 0.267 162 T C 1.728 176.469 174.700 0.069 0.000 1.036 162 T CA 1.452 63.582 62.100 0.050 0.000 1.148 162 T CB -0.801 68.090 68.868 0.037 0.000 0.863 162 T HN 0.210 nan 8.240 nan 0.000 0.436 163 E N 0.294 120.557 120.200 0.106 0.000 2.150 163 E HA -0.092 4.258 4.350 0.001 0.000 0.193 163 E C 1.948 178.655 176.600 0.180 0.000 0.985 163 E CA 0.830 57.307 56.400 0.129 0.000 0.814 163 E CB -0.290 29.500 29.700 0.150 0.000 0.752 163 E HN 0.502 nan 8.360 nan 0.000 0.466 164 F N 0.962 120.949 119.950 0.062 0.000 2.113 164 F HA -0.086 4.442 4.527 0.001 0.000 0.297 164 F C 2.369 178.180 175.800 0.019 0.000 1.103 164 F CA 1.356 59.371 58.000 0.025 0.000 1.248 164 F CB -0.327 38.610 39.000 -0.105 0.000 0.999 164 F HN -0.047 nan 8.300 nan 0.000 0.475 165 M N 0.097 119.693 119.600 -0.007 0.000 2.106 165 M HA -0.273 4.208 4.480 0.001 0.000 0.259 165 M C 2.066 178.281 176.300 -0.142 0.000 1.068 165 M CA 2.180 57.404 55.300 -0.126 0.000 1.100 165 M CB -0.640 31.901 32.600 -0.098 0.000 1.351 165 M HN 0.177 nan 8.290 nan 0.000 0.404 166 E N -0.349 119.805 120.200 -0.077 0.000 2.028 166 E HA -0.193 4.157 4.350 0.001 0.000 0.191 166 E C 2.155 178.709 176.600 -0.077 0.000 0.988 166 E CA 1.072 57.438 56.400 -0.056 0.000 0.799 166 E CB -0.145 29.546 29.700 -0.015 0.000 0.755 166 E HN 0.376 nan 8.360 nan 0.000 0.447 167 R N 0.635 121.082 120.500 -0.087 0.000 2.081 167 R HA -0.130 4.210 4.340 0.001 0.000 0.235 167 R C 2.536 178.718 176.300 -0.196 0.000 1.131 167 R CA 1.754 57.803 56.100 -0.084 0.000 0.960 167 R CB -0.074 30.246 30.300 0.033 0.000 0.856 167 R HN 0.185 nan 8.270 nan 0.000 0.436 168 S N -0.226 115.216 115.700 -0.430 0.000 2.387 168 S HA -0.004 4.467 4.470 0.001 0.000 0.226 168 S C 2.158 176.671 174.600 -0.144 0.000 1.026 168 S CA 0.679 58.623 58.200 -0.427 0.000 0.972 168 S CB -0.113 62.611 63.200 -0.794 0.000 0.814 168 S HN 0.398 nan 8.310 nan 0.000 0.477 169 A N 2.563 125.340 122.820 -0.071 0.000 1.883 169 A HA -0.116 4.205 4.320 0.001 0.000 0.217 169 A C 2.247 179.823 177.584 -0.013 0.000 1.186 169 A CA 1.881 53.922 52.037 0.006 0.000 0.624 169 A CB -0.794 18.192 19.000 -0.023 0.000 0.822 169 A HN 0.617 nan 8.150 nan 0.000 0.444 170 K N -0.450 119.930 120.400 -0.034 0.000 2.148 170 K HA -0.035 4.285 4.320 0.001 0.000 0.204 170 K C 2.054 178.641 176.600 -0.022 0.000 1.050 170 K CA 1.122 57.397 56.287 -0.020 0.000 0.942 170 K CB -0.285 32.203 32.500 -0.019 0.000 0.724 170 K HN 0.376 nan 8.250 nan 0.000 0.446 171 A N 1.061 123.853 122.820 -0.047 0.000 1.929 171 A HA -0.044 4.277 4.320 0.001 0.000 0.216 171 A C 2.021 179.577 177.584 -0.046 0.000 1.176 171 A CA 0.906 52.915 52.037 -0.048 0.000 0.628 171 A CB -0.375 18.579 19.000 -0.076 0.000 0.816 171 A HN 0.288 nan 8.150 nan 0.000 0.444 172 L N -0.725 120.467 121.223 -0.053 0.000 2.109 172 L HA -0.094 4.247 4.340 0.001 0.000 0.207 172 L C 2.439 179.304 176.870 -0.008 0.000 1.086 172 L CA 0.692 55.503 54.840 -0.048 0.000 0.760 172 L CB -0.442 41.582 42.059 -0.059 0.000 0.910 172 L HN 0.226 nan 8.230 nan 0.000 0.437 173 V N -0.036 119.884 119.914 0.009 0.000 2.358 173 V HA -0.263 3.857 4.120 0.001 0.000 0.246 173 V C 2.452 178.568 176.094 0.037 0.000 1.047 173 V CA 1.772 64.091 62.300 0.031 0.000 1.035 173 V CB -0.315 31.528 31.823 0.033 0.000 0.658 173 V HN 0.477 nan 8.190 nan 0.000 0.452 174 E N -0.019 120.194 120.200 0.022 0.000 2.110 174 E HA -0.296 4.055 4.350 0.001 0.000 0.193 174 E C 2.170 178.788 176.600 0.030 0.000 0.988 174 E CA 1.517 57.932 56.400 0.024 0.000 0.804 174 E CB 0.037 29.744 29.700 0.012 0.000 0.745 174 E HN 0.607 nan 8.360 nan 0.000 0.458 175 E N 0.695 120.907 120.200 0.020 0.000 2.051 175 E HA -0.151 4.199 4.350 0.001 0.000 0.192 175 E C 1.912 178.548 176.600 0.060 0.000 0.991 175 E CA 1.234 57.649 56.400 0.025 0.000 0.799 175 E CB -0.203 29.496 29.700 -0.002 0.000 0.748 175 E HN 0.354 nan 8.360 nan 0.000 0.449 176 I N 0.657 121.272 120.570 0.076 0.000 2.252 176 I HA -0.231 3.940 4.170 0.001 0.000 0.245 176 I C 2.143 178.367 176.117 0.179 0.000 1.102 176 I CA 1.347 62.738 61.300 0.151 0.000 1.385 176 I CB -0.279 37.801 38.000 0.133 0.000 1.064 176 I HN 0.174 nan 8.210 nan 0.000 0.414 177 E N 0.554 120.828 120.200 0.123 0.000 2.150 177 E HA -0.269 4.081 4.350 0.001 0.000 0.193 177 E C 1.994 178.637 176.600 0.072 0.000 0.985 177 E CA 0.942 57.404 56.400 0.103 0.000 0.814 177 E CB -0.020 29.726 29.700 0.077 0.000 0.752 177 E HN 0.243 nan 8.360 nan 0.000 0.466 178 K N 1.057 121.494 120.400 0.062 0.000 2.062 178 K HA -0.075 4.245 4.320 0.001 0.000 0.205 178 K C 1.919 178.546 176.600 0.044 0.000 1.051 178 K CA 0.682 56.995 56.287 0.043 0.000 0.941 178 K CB -0.260 32.262 32.500 0.037 0.000 0.719 178 K HN -0.087 nan 8.250 nan 0.000 0.440 179 V N 0.930 120.886 119.914 0.071 0.000 2.392 179 V HA -0.246 3.874 4.120 0.001 0.000 0.249 179 V C 2.543 178.645 176.094 0.013 0.000 1.059 179 V CA 2.214 64.557 62.300 0.072 0.000 1.051 179 V CB -0.471 31.448 31.823 0.159 0.000 0.658 179 V HN 0.346 nan 8.190 nan 0.000 0.455 180 R N -0.098 120.410 120.500 0.014 0.000 2.057 180 R HA -0.097 4.243 4.340 0.001 0.000 0.229 180 R C 2.439 178.707 176.300 -0.053 0.000 1.136 180 R CA 1.429 57.484 56.100 -0.075 0.000 0.952 180 R CB -0.184 30.103 30.300 -0.022 0.000 0.848 180 R HN 0.435 nan 8.270 nan 0.000 0.430 181 K N 0.132 120.526 120.400 -0.011 0.000 2.063 181 K HA -0.157 4.163 4.320 0.001 0.000 0.208 181 K C 1.646 178.238 176.600 -0.013 0.000 1.048 181 K CA 1.756 58.038 56.287 -0.009 0.000 0.928 181 K CB -0.128 32.376 32.500 0.007 0.000 0.713 181 K HN 0.186 nan 8.250 nan 0.000 0.442 182 D N 0.287 120.682 120.400 -0.007 0.000 2.144 182 D HA -0.134 4.507 4.640 0.001 0.000 0.199 182 D C 2.003 178.294 176.300 -0.016 0.000 0.984 182 D CA 1.547 55.544 54.000 -0.005 0.000 0.834 182 D CB -0.239 40.564 40.800 0.004 0.000 0.955 182 D HN 0.201 nan 8.370 nan 0.000 0.465 183 S N -0.430 115.248 115.700 -0.037 0.000 2.474 183 S HA -0.058 4.412 4.470 0.001 0.000 0.235 183 S C 1.913 176.488 174.600 -0.042 0.000 0.997 183 S CA 0.495 58.665 58.200 -0.051 0.000 0.949 183 S CB -0.335 62.800 63.200 -0.107 0.000 0.766 183 S HN 0.261 nan 8.310 nan 0.000 0.517 184 L N 0.848 122.048 121.223 -0.038 0.000 2.477 184 L HA 0.224 4.564 4.340 0.001 0.000 0.220 184 L C 2.135 179.000 176.870 -0.008 0.000 1.106 184 L CA 0.542 55.367 54.840 -0.026 0.000 0.851 184 L CB -0.191 41.850 42.059 -0.031 0.000 0.994 184 L HN 0.431 nan 8.230 nan 0.000 0.462 185 K N 0.876 121.272 120.400 -0.005 0.000 2.410 185 K HA 0.193 4.514 4.320 0.001 0.000 0.200 185 K C 0.038 176.639 176.600 0.001 0.000 1.023 185 K CA -0.024 56.263 56.287 -0.001 0.000 1.149 185 K CB 0.208 32.707 32.500 -0.002 0.000 0.859 185 K HN 0.161 nan 8.250 nan 0.000 0.514 186 V N -0.717 119.201 119.914 0.007 0.000 2.680 186 V HA 0.504 4.625 4.120 0.001 0.000 0.309 186 V C -0.352 175.758 176.094 0.026 0.000 1.052 186 V CA -1.345 60.961 62.300 0.009 0.000 0.908 186 V CB 1.565 33.394 31.823 0.011 0.000 1.001 186 V HN 0.389 nan 8.190 nan 0.000 0.431 187 R N 4.280 124.781 120.500 0.000 0.000 2.543 187 R HA 0.506 4.847 4.340 0.001 0.000 0.268 187 R C -0.113 176.200 176.300 0.022 0.000 1.067 187 R CA -0.642 55.455 56.100 -0.005 0.000 1.142 187 R CB 0.943 31.166 30.300 -0.127 0.000 1.110 187 R HN 0.979 nan 8.270 nan 0.000 0.549 188 W N 1.587 122.878 121.300 -0.016 0.000 2.215 188 W HA 0.456 5.115 4.660 -0.000 0.000 0.342 188 W C -0.541 175.971 176.519 -0.011 0.000 1.237 188 W CA -1.108 56.228 57.345 -0.015 0.000 1.283 188 W CB -0.051 29.398 29.460 -0.017 0.000 1.131 188 W HN 0.445 nan 8.180 nan 0.000 0.606 189 V N -0.211 119.776 119.914 0.121 0.000 2.769 189 V HA 0.657 4.778 4.120 0.001 0.000 0.312 189 V C 0.570 176.749 176.094 0.141 0.000 1.058 189 V CA -0.635 61.635 62.300 -0.051 0.000 0.952 189 V CB 0.844 32.660 31.823 -0.012 0.000 1.019 189 V HN 0.770 nan 8.190 nan 0.000 0.445 190 T N 0.000 114.558 114.554 0.006 0.000 3.816 190 T HA 0.000 4.350 4.350 0.001 0.000 0.228 190 T CA 0.000 62.189 62.100 0.148 0.000 1.349 190 T CB 0.000 68.902 68.868 0.057 0.000 0.612 190 T HN 0.000 nan 8.240 nan 0.000 0.658