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 3a6h_1_E DATA FIRST_RESID 4 DATA SEQUENCE SVFVGELTWK EYEARVAAGD CVLMLPVGAL EQHGHHMCMN VDVLLPTAVC DATA SEQUENCE KRVAERIGAL VMPGLQYGYK SQQKSGGGNH FPGTTSLDGA TLTGTVQDII DATA SEQUENCE RELARHGARR LVLMNGHYEN SMFIVEGIDL ALRELRYAGI QDFKVVVLSY DATA SEQUENCE ADFVKDPAVI QQLYPEGFLG WDIEHGGVFE TSLMLALYPD LVDLDRVVDH DATA SEQUENCE PPATFPPYDV FPVDPARTPA PGTLSSAKTA SREKGELILE VCVQGIADAI DATA SEQUENCE REEFPP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.615 174.600 0.025 0.000 1.055 4 S CA 0.000 58.249 58.200 0.081 0.000 1.107 4 S CB 0.000 63.297 63.200 0.162 0.000 0.593 5 V N 0.481 120.355 119.914 -0.067 0.000 3.621 5 V HA 0.581 4.700 4.120 -0.001 0.000 0.285 5 V C -0.100 175.826 176.094 -0.280 0.000 1.346 5 V CA 0.204 62.382 62.300 -0.204 0.000 1.104 5 V CB -0.900 30.727 31.823 -0.326 0.000 0.913 5 V HN 0.530 nan 8.190 nan 0.000 0.432 6 F N 0.165 120.137 119.950 0.036 0.000 2.404 6 F HA 0.497 5.024 4.527 -0.001 0.000 0.358 6 F C 1.496 177.324 175.800 0.048 0.000 1.120 6 F CA -0.235 57.788 58.000 0.040 0.000 1.144 6 F CB 1.751 40.768 39.000 0.029 0.000 1.133 6 F HN -0.192 nan 8.300 nan 0.000 0.495 7 V N 3.441 123.482 119.914 0.213 0.000 2.380 7 V HA -0.301 3.819 4.120 -0.001 0.000 0.251 7 V C 2.339 178.495 176.094 0.103 0.000 1.063 7 V CA 2.403 64.791 62.300 0.147 0.000 1.055 7 V CB -1.092 30.784 31.823 0.088 0.000 0.657 7 V HN 1.069 nan 8.190 nan 0.000 0.455 8 G N -0.569 108.305 108.800 0.123 0.000 2.448 8 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.219 8 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.219 8 G C 1.323 176.263 174.900 0.067 0.000 1.127 8 G CA 0.652 45.792 45.100 0.067 0.000 0.766 8 G HN 0.626 nan 8.290 nan 0.000 0.552 9 E N -0.425 119.841 120.200 0.110 0.000 2.479 9 E HA 0.216 4.566 4.350 -0.001 0.000 0.193 9 E C 0.357 177.008 176.600 0.084 0.000 1.049 9 E CA -0.285 56.169 56.400 0.090 0.000 0.870 9 E CB 0.266 30.037 29.700 0.119 0.000 0.944 9 E HN 0.354 nan 8.360 nan 0.000 0.492 10 L N 1.055 122.333 121.223 0.092 0.000 2.352 10 L HA 0.277 4.617 4.340 -0.001 0.000 0.269 10 L C 0.864 177.784 176.870 0.083 0.000 1.034 10 L CA -0.852 54.040 54.840 0.087 0.000 0.806 10 L CB 1.282 43.414 42.059 0.122 0.000 1.244 10 L HN -0.029 nan 8.230 nan 0.000 0.447 11 T N -3.214 111.379 114.554 0.065 0.000 2.874 11 T HA 0.068 4.418 4.350 -0.001 0.000 0.281 11 T C 1.174 175.950 174.700 0.126 0.000 0.994 11 T CA -0.672 61.471 62.100 0.073 0.000 1.015 11 T CB 0.926 69.784 68.868 -0.016 0.000 1.028 11 T HN 0.803 nan 8.240 nan 0.000 0.523 12 W N 0.882 122.197 121.300 0.026 0.000 2.392 12 W HA 0.001 4.660 4.660 -0.001 0.000 0.279 12 W C 0.968 177.533 176.519 0.077 0.000 1.225 12 W CA 0.457 57.828 57.345 0.043 0.000 1.233 12 W CB -0.802 28.660 29.460 0.004 0.000 1.122 12 W HN 0.476 nan 8.180 nan 0.000 0.561 13 K N 1.467 121.514 120.400 -0.589 0.000 2.057 13 K HA -0.123 4.197 4.320 -0.001 0.000 0.206 13 K C 1.843 178.301 176.600 -0.237 0.000 1.050 13 K CA 1.819 57.718 56.287 -0.645 0.000 0.935 13 K CB -0.628 31.457 32.500 -0.691 0.000 0.715 13 K HN 0.389 nan 8.250 nan 0.000 0.439 14 E N -0.283 119.846 120.200 -0.118 0.000 2.072 14 E HA -0.195 4.155 4.350 -0.001 0.000 0.191 14 E C 2.008 178.618 176.600 0.017 0.000 0.985 14 E CA 0.957 57.332 56.400 -0.042 0.000 0.801 14 E CB -0.307 29.390 29.700 -0.006 0.000 0.750 14 E HN 0.270 nan 8.360 nan 0.000 0.452 15 Y N 2.119 122.404 120.300 -0.026 0.000 2.145 15 Y HA -0.252 4.297 4.550 -0.001 0.000 0.286 15 Y C 2.282 178.181 175.900 -0.001 0.000 1.145 15 Y CA 2.024 60.125 58.100 0.002 0.000 1.148 15 Y CB -0.117 38.360 38.460 0.028 0.000 0.981 15 Y HN -0.014 nan 8.280 nan 0.000 0.507 16 E N -0.025 120.194 120.200 0.031 0.000 2.085 16 E HA -0.269 4.080 4.350 -0.001 0.000 0.194 16 E C 2.255 178.780 176.600 -0.124 0.000 0.994 16 E CA 1.235 57.613 56.400 -0.037 0.000 0.801 16 E CB -0.353 29.402 29.700 0.092 0.000 0.743 16 E HN 0.585 nan 8.360 nan 0.000 0.453 17 A N 1.249 124.001 122.820 -0.114 0.000 1.902 17 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 17 A C 2.142 179.651 177.584 -0.124 0.000 1.181 17 A CA 1.177 53.150 52.037 -0.107 0.000 0.623 17 A CB -0.371 18.571 19.000 -0.096 0.000 0.818 17 A HN 0.117 nan 8.150 nan 0.000 0.443 18 R N -0.485 119.921 120.500 -0.158 0.000 2.148 18 R HA -0.025 4.314 4.340 -0.001 0.000 0.227 18 R C 1.950 178.123 176.300 -0.212 0.000 1.103 18 R CA 1.283 57.284 56.100 -0.165 0.000 0.983 18 R CB -0.910 29.299 30.300 -0.151 0.000 0.874 18 R HN 0.457 nan 8.270 nan 0.000 0.451 19 V N 0.705 120.436 119.914 -0.305 0.000 2.649 19 V HA -0.036 4.084 4.120 -0.001 0.000 0.248 19 V C 2.379 178.383 176.094 -0.151 0.000 1.054 19 V CA 1.311 63.449 62.300 -0.271 0.000 1.073 19 V CB -0.532 31.072 31.823 -0.366 0.000 0.699 19 V HN 0.225 nan 8.190 nan 0.000 0.463 20 A N 0.389 123.134 122.820 -0.124 0.000 2.070 20 A HA -0.081 4.238 4.320 -0.001 0.000 0.220 20 A C 2.385 179.929 177.584 -0.066 0.000 1.159 20 A CA 1.722 53.715 52.037 -0.072 0.000 0.656 20 A CB -0.554 18.411 19.000 -0.058 0.000 0.800 20 A HN 0.550 nan 8.150 nan 0.000 0.453 21 A N -1.611 121.161 122.820 -0.080 0.000 1.978 21 A HA 0.256 4.575 4.320 -0.001 0.000 0.220 21 A C 2.225 179.772 177.584 -0.061 0.000 1.170 21 A CA 1.802 53.799 52.037 -0.066 0.000 0.636 21 A CB -0.948 18.009 19.000 -0.072 0.000 0.810 21 A HN 1.908 nan 8.150 nan 0.000 0.448 22 G N -0.697 108.059 108.800 -0.074 0.000 2.175 22 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.244 22 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.244 22 G C 0.305 175.157 174.900 -0.080 0.000 0.982 22 G CA 1.055 46.115 45.100 -0.067 0.000 0.641 22 G HN 0.969 nan 8.290 nan 0.000 0.527 23 D N -0.721 119.626 120.400 -0.089 0.000 2.527 23 D HA 0.259 4.898 4.640 -0.001 0.000 0.224 23 D C 0.947 177.167 176.300 -0.133 0.000 1.217 23 D CA 0.203 54.145 54.000 -0.095 0.000 0.819 23 D CB -0.846 39.918 40.800 -0.060 0.000 1.061 23 D HN 0.464 nan 8.370 nan 0.000 0.515 24 C N 1.325 120.537 119.300 -0.147 0.000 2.596 24 C HA 0.323 4.782 4.460 -0.001 0.000 0.414 24 C C 0.339 175.196 174.990 -0.220 0.000 1.396 24 C CA -0.052 58.869 59.018 -0.162 0.000 1.698 24 C CB -0.585 27.052 27.740 -0.171 0.000 2.572 24 C HN 0.174 nan 8.230 nan 0.000 0.604 25 V N 8.288 128.082 119.914 -0.201 0.000 2.459 25 V HA 0.461 4.580 4.120 -0.001 0.000 0.295 25 V C 0.150 176.155 176.094 -0.148 0.000 1.029 25 V CA -0.323 61.814 62.300 -0.272 0.000 0.874 25 V CB 1.490 33.172 31.823 -0.235 0.000 0.985 25 V HN 0.752 nan 8.190 nan 0.000 0.438 26 L N 5.346 126.489 121.223 -0.134 0.000 2.331 26 L HA 0.688 5.027 4.340 -0.001 0.000 0.275 26 L C -0.376 176.504 176.870 0.018 0.000 1.022 26 L CA -0.514 54.319 54.840 -0.011 0.000 0.812 26 L CB 1.889 43.986 42.059 0.063 0.000 1.257 26 L HN 0.476 nan 8.230 nan 0.000 0.435 27 M N 3.843 123.472 119.600 0.049 0.000 2.326 27 M HA 0.421 4.900 4.480 -0.001 0.000 0.306 27 M C -1.446 174.910 176.300 0.094 0.000 1.054 27 M CA -0.621 54.720 55.300 0.067 0.000 0.922 27 M CB 2.775 35.398 32.600 0.038 0.000 1.632 27 M HN 0.266 nan 8.290 nan 0.000 0.436 28 L N 5.900 127.189 121.223 0.111 0.000 2.342 28 L HA 0.641 4.980 4.340 -0.001 0.000 0.276 28 L C -2.694 174.251 176.870 0.125 0.000 0.997 28 L CA -1.536 53.376 54.840 0.119 0.000 0.838 28 L CB 1.454 43.586 42.059 0.121 0.000 1.224 28 L HN 0.301 nan 8.230 nan 0.000 0.416 29 P HA 0.290 nan 4.420 nan 0.000 0.280 29 P C -1.300 176.078 177.300 0.130 0.000 1.244 29 P CA -0.205 62.977 63.100 0.135 0.000 0.784 29 P CB 1.314 33.095 31.700 0.135 0.000 0.913 30 V N 3.538 123.540 119.914 0.148 0.000 2.380 30 V HA 0.638 4.758 4.120 -0.001 0.000 0.286 30 V C 0.708 176.903 176.094 0.168 0.000 1.015 30 V CA -0.125 62.263 62.300 0.147 0.000 0.834 30 V CB 1.172 33.088 31.823 0.155 0.000 1.009 30 V HN 0.768 nan 8.190 nan 0.000 0.428 31 G N 2.968 111.841 108.800 0.122 0.000 3.247 31 G HA2 0.984 4.943 3.960 -0.001 0.000 0.163 31 G HA3 0.984 4.943 3.960 -0.001 0.000 0.163 31 G C -0.510 174.397 174.900 0.012 0.000 1.206 31 G CA -0.145 45.020 45.100 0.109 0.000 0.918 31 G HN 1.300 nan 8.290 nan 0.000 0.625 32 A N -1.917 120.846 122.820 -0.095 0.000 2.549 32 A HA 0.529 4.848 4.320 -0.001 0.000 0.291 32 A C -2.176 175.288 177.584 -0.200 0.000 1.034 32 A CA -0.497 51.402 52.037 -0.229 0.000 0.655 32 A CB 1.074 19.702 19.000 -0.620 0.000 1.299 32 A HN 1.427 nan 8.150 nan 0.000 0.427 33 L N 1.205 122.304 121.223 -0.206 0.000 2.272 33 L HA 0.733 5.073 4.340 -0.001 0.000 0.284 33 L C -0.071 176.777 176.870 -0.038 0.000 1.045 33 L CA 0.382 55.130 54.840 -0.153 0.000 0.842 33 L CB 0.461 42.401 42.059 -0.200 0.000 1.224 33 L HN 0.751 nan 8.230 nan 0.000 0.430 34 E N 2.303 122.534 120.200 0.051 0.000 2.314 34 E HA 0.365 4.714 4.350 -0.001 0.000 0.272 34 E C -1.213 175.523 176.600 0.226 0.000 0.884 34 E CA -0.906 55.571 56.400 0.129 0.000 0.753 34 E CB 1.502 31.309 29.700 0.178 0.000 1.213 34 E HN 0.635 nan 8.360 nan 0.000 0.432 35 Q N 1.950 121.794 119.800 0.075 0.000 2.361 35 Q HA 0.099 4.438 4.340 -0.001 0.000 0.276 35 Q C -0.976 175.014 176.000 -0.016 0.000 1.022 35 Q CA 0.762 56.564 55.803 -0.002 0.000 0.898 35 Q CB 0.461 29.071 28.738 -0.215 0.000 1.246 35 Q HN 0.492 nan 8.270 nan 0.000 0.410 36 H N 1.730 120.729 119.070 -0.119 0.000 2.624 36 H HA 0.503 5.058 4.556 -0.001 0.000 0.233 36 H C 0.127 175.331 175.328 -0.206 0.000 1.376 36 H CA 0.432 56.348 56.048 -0.220 0.000 1.137 36 H CB 0.662 30.282 29.762 -0.236 0.000 1.867 36 H HN 1.110 nan 8.280 nan 0.000 0.547 37 G N -0.186 108.598 108.800 -0.027 0.000 2.725 37 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.220 37 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.220 37 G C 0.155 175.204 174.900 0.249 0.000 1.357 37 G CA -0.236 44.965 45.100 0.168 0.000 0.866 37 G HN 0.492 nan 8.290 nan 0.000 0.548 38 H N 0.366 119.525 119.070 0.148 0.000 2.548 38 H HA 0.104 4.660 4.556 -0.001 0.000 0.268 38 H C 2.113 177.518 175.328 0.128 0.000 0.975 38 H CA 1.835 57.952 56.048 0.115 0.000 1.195 38 H CB 0.038 29.871 29.762 0.119 0.000 1.397 38 H HN 0.710 nan 8.280 nan 0.000 0.572 39 H N -1.918 117.233 119.070 0.135 0.000 2.622 39 H HA 0.278 4.834 4.556 -0.001 0.000 0.269 39 H C 0.216 175.571 175.328 0.045 0.000 0.977 39 H CA 0.024 56.116 56.048 0.073 0.000 1.179 39 H CB 0.464 30.255 29.762 0.050 0.000 1.458 39 H HN 0.146 nan 8.280 nan 0.000 0.531 40 M N 1.057 120.429 119.600 -0.380 0.000 2.690 40 M HA 0.334 4.814 4.480 -0.001 0.000 0.302 40 M C 0.030 176.237 176.300 -0.155 0.000 1.234 40 M CA -1.084 54.050 55.300 -0.277 0.000 0.853 40 M CB 2.980 35.350 32.600 -0.384 0.000 1.748 40 M HN 0.179 nan 8.290 nan 0.000 0.469 41 C N -0.377 118.838 119.300 -0.142 0.000 2.639 41 C HA 0.376 4.836 4.460 -0.001 0.000 0.360 41 C C 1.355 176.260 174.990 -0.141 0.000 1.351 41 C CA -0.602 58.341 59.018 -0.125 0.000 2.408 41 C CB -0.047 27.609 27.740 -0.139 0.000 2.517 41 C HN 1.004 nan 8.230 nan 0.000 0.696 42 M N 1.574 121.113 119.600 -0.103 0.000 2.556 42 M HA 0.040 4.519 4.480 -0.001 0.000 0.245 42 M C 1.475 177.699 176.300 -0.126 0.000 1.128 42 M CA 0.649 55.915 55.300 -0.057 0.000 1.069 42 M CB -0.733 31.858 32.600 -0.016 0.000 1.469 42 M HN 0.932 nan 8.290 nan 0.000 0.494 43 N N -0.254 118.331 118.700 -0.191 0.000 2.276 43 N HA 0.063 4.802 4.740 -0.001 0.000 0.212 43 N C 0.948 176.321 175.510 -0.229 0.000 1.127 43 N CA -0.297 52.630 53.050 -0.204 0.000 0.834 43 N CB 0.270 38.631 38.487 -0.209 0.000 1.014 43 N HN -0.009 nan 8.380 nan 0.000 0.491 44 V N 1.620 121.331 119.914 -0.339 0.000 2.278 44 V HA -0.295 3.825 4.120 -0.001 0.000 0.251 44 V C 1.585 177.607 176.094 -0.121 0.000 1.062 44 V CA 1.980 64.081 62.300 -0.332 0.000 1.038 44 V CB -0.436 30.960 31.823 -0.711 0.000 0.646 44 V HN 0.434 nan 8.190 nan 0.000 0.447 45 D N -0.756 119.615 120.400 -0.049 0.000 2.378 45 D HA -0.064 4.575 4.640 -0.001 0.000 0.222 45 D C 1.818 178.185 176.300 0.111 0.000 0.980 45 D CA 0.759 54.848 54.000 0.150 0.000 0.907 45 D CB 0.215 41.162 40.800 0.244 0.000 0.899 45 D HN 0.395 nan 8.370 nan 0.000 0.527 46 V N 0.172 120.091 119.914 0.007 0.000 2.581 46 V HA -0.034 4.086 4.120 -0.001 0.000 0.240 46 V C 2.517 178.611 176.094 -0.000 0.000 1.054 46 V CA 0.353 62.651 62.300 -0.004 0.000 1.076 46 V CB -0.081 31.693 31.823 -0.081 0.000 0.748 46 V HN 0.111 nan 8.190 nan 0.000 0.474 47 L N -0.211 120.976 121.223 -0.061 0.000 1.989 47 L HA -0.211 4.128 4.340 -0.001 0.000 0.211 47 L C 2.466 179.380 176.870 0.073 0.000 1.071 47 L CA 1.760 56.570 54.840 -0.050 0.000 0.749 47 L CB -0.692 41.235 42.059 -0.221 0.000 0.890 47 L HN 0.294 nan 8.230 nan 0.000 0.431 48 L N -0.171 121.082 121.223 0.049 0.000 1.976 48 L HA -0.141 4.199 4.340 -0.001 0.000 0.209 48 L C -0.003 176.776 176.870 -0.151 0.000 1.071 48 L CA 1.446 56.258 54.840 -0.045 0.000 0.746 48 L CB -2.216 39.825 42.059 -0.029 0.000 0.890 48 L HN 0.255 nan 8.230 nan 0.000 0.432 49 P HA -0.128 nan 4.420 nan 0.000 0.218 49 P C 1.453 178.786 177.300 0.054 0.000 1.149 49 P CA 1.493 64.622 63.100 0.047 0.000 0.817 49 P CB -0.109 31.737 31.700 0.243 0.000 0.785 50 T N 0.142 114.748 114.554 0.086 0.000 2.777 50 T HA -0.017 4.332 4.350 -0.001 0.000 0.266 50 T C 2.115 176.902 174.700 0.146 0.000 1.040 50 T CA 1.543 63.730 62.100 0.145 0.000 1.141 50 T CB -0.734 68.230 68.868 0.159 0.000 0.868 50 T HN 0.081 nan 8.240 nan 0.000 0.444 51 A N 1.085 123.966 122.820 0.103 0.000 1.902 51 A HA -0.047 4.273 4.320 -0.001 0.000 0.217 51 A C 2.568 180.148 177.584 -0.007 0.000 1.181 51 A CA 1.336 53.417 52.037 0.073 0.000 0.623 51 A CB -1.014 18.013 19.000 0.045 0.000 0.818 51 A HN 0.350 nan 8.150 nan 0.000 0.443 52 V N -0.902 118.970 119.914 -0.069 0.000 2.343 52 V HA -0.307 3.812 4.120 -0.001 0.000 0.247 52 V C 2.646 178.709 176.094 -0.051 0.000 1.051 52 V CA 1.961 64.206 62.300 -0.091 0.000 1.036 52 V CB -1.117 30.612 31.823 -0.157 0.000 0.654 52 V HN 0.712 nan 8.190 nan 0.000 0.451 53 C N -0.344 118.944 119.300 -0.020 0.000 2.429 53 C HA -0.175 4.284 4.460 -0.001 0.000 0.277 53 C C 2.808 177.744 174.990 -0.089 0.000 1.262 53 C CA 1.484 60.485 59.018 -0.029 0.000 1.733 53 C CB -0.879 26.869 27.740 0.014 0.000 2.010 53 C HN 0.596 nan 8.230 nan 0.000 0.483 54 K N 0.598 120.944 120.400 -0.090 0.000 2.009 54 K HA -0.184 4.135 4.320 -0.001 0.000 0.210 54 K C 2.280 178.808 176.600 -0.121 0.000 1.049 54 K CA 1.570 57.749 56.287 -0.181 0.000 0.929 54 K CB -0.194 32.290 32.500 -0.026 0.000 0.714 54 K HN 0.450 nan 8.250 nan 0.000 0.440 55 R N 0.004 120.463 120.500 -0.067 0.000 2.096 55 R HA -0.082 4.257 4.340 -0.001 0.000 0.235 55 R C 2.309 178.573 176.300 -0.060 0.000 1.127 55 R CA 1.285 57.350 56.100 -0.057 0.000 0.968 55 R CB -0.228 30.043 30.300 -0.048 0.000 0.861 55 R HN 0.071 nan 8.270 nan 0.000 0.440 56 V N 0.915 120.791 119.914 -0.064 0.000 2.307 56 V HA -0.202 3.917 4.120 -0.001 0.000 0.245 56 V C 2.418 178.477 176.094 -0.059 0.000 1.045 56 V CA 1.919 64.185 62.300 -0.057 0.000 1.024 56 V CB -0.672 31.116 31.823 -0.058 0.000 0.651 56 V HN 0.399 nan 8.190 nan 0.000 0.449 57 A N -0.372 122.399 122.820 -0.083 0.000 1.940 57 A HA -0.271 4.049 4.320 -0.001 0.000 0.219 57 A C 2.148 179.680 177.584 -0.088 0.000 1.176 57 A CA 2.028 54.008 52.037 -0.096 0.000 0.631 57 A CB -0.478 18.425 19.000 -0.161 0.000 0.814 57 A HN 0.643 nan 8.150 nan 0.000 0.446 58 E N -0.711 119.435 120.200 -0.089 0.000 2.106 58 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 58 E C 2.295 178.867 176.600 -0.045 0.000 0.984 58 E CA 0.983 57.343 56.400 -0.067 0.000 0.806 58 E CB -0.102 29.562 29.700 -0.060 0.000 0.750 58 E HN 0.567 nan 8.360 nan 0.000 0.458 59 R N 0.427 120.903 120.500 -0.040 0.000 2.119 59 R HA 0.033 4.372 4.340 -0.001 0.000 0.222 59 R C 2.370 178.657 176.300 -0.021 0.000 1.088 59 R CA 1.018 57.102 56.100 -0.026 0.000 0.984 59 R CB -0.091 30.196 30.300 -0.022 0.000 0.884 59 R HN 0.322 nan 8.270 nan 0.000 0.447 60 I N -3.973 116.583 120.570 -0.023 0.000 4.018 60 I HA 0.412 4.581 4.170 -0.001 0.000 0.337 60 I C 0.627 176.731 176.117 -0.022 0.000 1.327 60 I CA 0.350 61.642 61.300 -0.013 0.000 1.100 60 I CB 0.825 38.825 38.000 0.001 0.000 1.025 60 I HN 0.160 nan 8.210 nan 0.000 0.396 61 G N 2.015 110.794 108.800 -0.035 0.000 2.171 61 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.238 61 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.238 61 G C 0.201 175.071 174.900 -0.051 0.000 1.039 61 G CA 0.104 45.179 45.100 -0.041 0.000 0.759 61 G HN 0.910 nan 8.290 nan 0.000 0.501 62 A N -0.911 121.876 122.820 -0.056 0.000 2.247 62 A HA 0.962 5.281 4.320 -0.001 0.000 0.313 62 A C 0.176 177.719 177.584 -0.070 0.000 1.109 62 A CA -0.569 51.431 52.037 -0.061 0.000 0.890 62 A CB 1.006 19.976 19.000 -0.050 0.000 1.239 62 A HN 0.864 nan 8.150 nan 0.000 0.506 63 L N -0.121 121.072 121.223 -0.050 0.000 2.370 63 L HA 0.561 4.901 4.340 -0.001 0.000 0.266 63 L C -1.159 175.694 176.870 -0.029 0.000 1.002 63 L CA -0.984 53.834 54.840 -0.036 0.000 0.818 63 L CB 2.163 44.252 42.059 0.050 0.000 1.325 63 L HN 0.405 nan 8.230 nan 0.000 0.418 64 V N 2.805 122.675 119.914 -0.072 0.000 2.384 64 V HA 0.409 4.528 4.120 -0.001 0.000 0.287 64 V C 0.356 176.534 176.094 0.140 0.000 1.020 64 V CA -0.628 61.666 62.300 -0.010 0.000 0.850 64 V CB 1.535 33.263 31.823 -0.157 0.000 0.987 64 V HN 0.630 nan 8.190 nan 0.000 0.436 65 M N 4.918 124.603 119.600 0.142 0.000 2.228 65 M HA 0.392 4.871 4.480 -0.001 0.000 0.326 65 M C -2.336 174.063 176.300 0.164 0.000 1.122 65 M CA -2.279 53.108 55.300 0.145 0.000 1.161 65 M CB 0.138 32.811 32.600 0.121 0.000 1.437 65 M HN 0.277 nan 8.290 nan 0.000 0.465 66 P HA 0.069 nan 4.420 nan 0.000 0.265 66 P C -0.024 177.331 177.300 0.093 0.000 1.193 66 P CA 0.183 63.339 63.100 0.095 0.000 0.765 66 P CB 0.313 32.047 31.700 0.056 0.000 0.823 67 G N 2.941 111.790 108.800 0.082 0.000 2.476 67 G HA2 0.377 4.337 3.960 -0.001 0.000 0.269 67 G HA3 0.377 4.337 3.960 -0.001 0.000 0.269 67 G C -0.558 174.378 174.900 0.061 0.000 1.195 67 G CA -0.693 44.455 45.100 0.079 0.000 0.843 67 G HN 0.419 nan 8.290 nan 0.000 0.545 68 L N 1.861 123.128 121.223 0.074 0.000 2.313 68 L HA 0.121 4.461 4.340 -0.001 0.000 0.282 68 L C 1.312 178.205 176.870 0.037 0.000 1.092 68 L CA -0.552 54.336 54.840 0.080 0.000 0.831 68 L CB 1.344 43.465 42.059 0.102 0.000 1.159 68 L HN 0.556 nan 8.230 nan 0.000 0.442 69 Q N 2.601 122.403 119.800 0.003 0.000 2.331 69 Q HA 0.030 4.369 4.340 -0.001 0.000 0.203 69 Q C -0.567 175.193 176.000 -0.400 0.000 0.944 69 Q CA 0.988 56.663 55.803 -0.212 0.000 0.892 69 Q CB 0.110 28.656 28.738 -0.321 0.000 0.983 69 Q HN 0.507 nan 8.270 nan 0.000 0.482 70 Y N -0.416 119.878 120.300 -0.010 0.000 2.376 70 Y HA 0.619 5.168 4.550 -0.001 0.000 0.340 70 Y C 0.754 176.647 175.900 -0.011 0.000 0.965 70 Y CA -0.811 57.273 58.100 -0.027 0.000 1.078 70 Y CB 1.861 40.306 38.460 -0.024 0.000 1.193 70 Y HN -0.106 nan 8.280 nan 0.000 0.452 71 G N 0.752 109.597 108.800 0.075 0.000 3.016 71 G HA2 0.292 4.252 3.960 -0.001 0.000 0.270 71 G HA3 0.292 4.252 3.960 -0.001 0.000 0.270 71 G C -1.692 173.304 174.900 0.160 0.000 1.352 71 G CA -0.674 44.496 45.100 0.117 0.000 1.060 71 G HN 0.501 nan 8.290 nan 0.000 0.538 72 Y N 0.560 120.959 120.300 0.165 0.000 2.335 72 Y HA 0.319 4.868 4.550 -0.001 0.000 0.348 72 Y C 1.143 177.153 175.900 0.184 0.000 1.280 72 Y CA -0.081 58.063 58.100 0.073 0.000 1.504 72 Y CB 0.505 38.984 38.460 0.031 0.000 1.366 72 Y HN 0.357 nan 8.280 nan 0.000 0.621 73 K N 2.132 121.905 120.400 -1.044 0.000 2.511 73 K HA 0.041 4.361 4.320 -0.001 0.000 0.280 73 K C 0.091 176.587 176.600 -0.174 0.000 1.008 73 K CA 0.252 56.170 56.287 -0.615 0.000 1.050 73 K CB 0.246 32.256 32.500 -0.817 0.000 0.889 73 K HN 0.571 nan 8.250 nan 0.000 0.484 74 S N 2.972 118.693 115.700 0.035 0.000 2.549 74 S HA -0.002 4.467 4.470 -0.001 0.000 0.283 74 S C -0.399 174.272 174.600 0.118 0.000 1.320 74 S CA -0.602 57.682 58.200 0.140 0.000 1.058 74 S CB 0.419 63.695 63.200 0.127 0.000 0.882 74 S HN 0.308 nan 8.310 nan 0.000 0.498 75 Q N 3.101 122.973 119.800 0.120 0.000 2.282 75 Q HA 0.223 4.563 4.340 -0.001 0.000 0.260 75 Q C 0.928 176.952 176.000 0.040 0.000 0.964 75 Q CA -0.440 55.439 55.803 0.126 0.000 0.880 75 Q CB 1.465 30.301 28.738 0.164 0.000 1.286 75 Q HN 0.937 nan 8.270 nan 0.000 0.445 76 Q N 2.682 122.491 119.800 0.014 0.000 2.082 76 Q HA -0.233 4.106 4.340 -0.001 0.000 0.211 76 Q C 0.706 176.561 176.000 -0.243 0.000 1.002 76 Q CA 2.097 57.872 55.803 -0.047 0.000 0.868 76 Q CB 0.225 28.898 28.738 -0.108 0.000 0.931 76 Q HN 0.456 nan 8.270 nan 0.000 0.414 77 K N -0.479 119.642 120.400 -0.466 0.000 2.515 77 K HA -0.056 4.263 4.320 -0.001 0.000 0.196 77 K C 1.822 178.295 176.600 -0.212 0.000 1.038 77 K CA 1.078 56.993 56.287 -0.619 0.000 0.967 77 K CB 0.209 32.356 32.500 -0.588 0.000 0.780 77 K HN 0.322 nan 8.250 nan 0.000 0.483 78 S N -2.055 113.579 115.700 -0.112 0.000 2.830 78 S HA 0.090 4.559 4.470 -0.001 0.000 0.249 78 S C 1.645 176.144 174.600 -0.168 0.000 1.084 78 S CA 0.092 58.253 58.200 -0.065 0.000 0.852 78 S CB 0.698 63.943 63.200 0.075 0.000 0.802 78 S HN 0.195 nan 8.310 nan 0.000 0.481 79 G N -0.440 108.210 108.800 -0.250 0.000 3.528 79 G HA2 0.519 4.478 3.960 -0.001 0.000 0.266 79 G HA3 0.519 4.478 3.960 -0.001 0.000 0.266 79 G C 0.950 175.557 174.900 -0.489 0.000 1.004 79 G CA 0.012 44.697 45.100 -0.692 0.000 0.853 79 G HN 1.385 nan 8.290 nan 0.000 0.501 80 G N -0.915 107.823 108.800 -0.103 0.000 2.258 80 G HA2 0.328 4.287 3.960 -0.001 0.000 0.233 80 G HA3 0.328 4.287 3.960 -0.001 0.000 0.233 80 G C 0.896 176.053 174.900 0.428 0.000 1.006 80 G CA 0.719 45.936 45.100 0.194 0.000 0.620 80 G HN 2.230 nan 8.290 nan 0.000 0.511 81 G N -0.911 108.059 108.800 0.283 0.000 2.525 81 G HA2 0.183 4.142 3.960 -0.001 0.000 0.685 81 G HA3 0.183 4.142 3.960 -0.001 0.000 0.685 81 G C -0.215 174.854 174.900 0.282 0.000 1.285 81 G CA 0.480 45.790 45.100 0.349 0.000 0.849 81 G HN 0.820 nan 8.290 nan 0.000 0.653 82 N N 0.262 119.108 118.700 0.244 0.000 2.313 82 N HA -0.035 4.705 4.740 -0.001 0.000 0.207 82 N C 1.431 177.013 175.510 0.120 0.000 1.141 82 N CA 0.537 53.673 53.050 0.142 0.000 0.830 82 N CB -0.078 38.456 38.487 0.078 0.000 1.008 82 N HN 0.734 nan 8.380 nan 0.000 0.481 83 H N -1.769 117.315 119.070 0.023 0.000 2.553 83 H HA 0.095 4.651 4.556 -0.001 0.000 0.265 83 H C -0.113 175.149 175.328 -0.110 0.000 0.964 83 H CA -0.391 55.610 56.048 -0.079 0.000 1.156 83 H CB -0.508 29.151 29.762 -0.171 0.000 1.411 83 H HN -0.033 nan 8.280 nan 0.000 0.558 84 F N 4.281 124.005 119.950 -0.378 0.000 2.429 84 F HA 0.292 4.818 4.527 -0.001 0.000 0.348 84 F C -1.514 174.237 175.800 -0.081 0.000 1.109 84 F CA -2.150 55.709 58.000 -0.236 0.000 1.232 84 F CB 0.645 39.507 39.000 -0.230 0.000 1.157 84 F HN 0.066 nan 8.300 nan 0.000 0.564 85 P HA 0.274 nan 4.420 nan 0.000 0.276 85 P C 0.558 177.915 177.300 0.094 0.000 1.261 85 P CA 0.387 63.545 63.100 0.096 0.000 0.800 85 P CB 1.280 33.024 31.700 0.074 0.000 1.066 86 G N 0.183 109.021 108.800 0.063 0.000 2.900 86 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.223 86 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.223 86 G C 0.342 175.276 174.900 0.057 0.000 1.293 86 G CA 0.474 45.604 45.100 0.050 0.000 0.792 86 G HN 0.717 nan 8.290 nan 0.000 0.527 87 T N 2.822 117.418 114.554 0.070 0.000 2.831 87 T HA 0.456 4.805 4.350 -0.001 0.000 0.291 87 T C 0.091 174.832 174.700 0.068 0.000 0.981 87 T CA 1.340 63.479 62.100 0.065 0.000 1.174 87 T CB 0.730 69.647 68.868 0.082 0.000 0.929 87 T HN 0.469 nan 8.240 nan 0.000 0.532 88 T N 4.120 118.725 114.554 0.086 0.000 2.892 88 T HA 0.427 4.777 4.350 -0.001 0.000 0.311 88 T C -0.151 174.636 174.700 0.145 0.000 1.033 88 T CA -0.689 61.489 62.100 0.129 0.000 0.991 88 T CB 0.869 69.883 68.868 0.244 0.000 0.981 88 T HN 0.463 nan 8.240 nan 0.000 0.457 89 S N 2.969 118.696 115.700 0.045 0.000 2.578 89 S HA 0.689 5.159 4.470 -0.001 0.000 0.301 89 S C -0.111 174.464 174.600 -0.041 0.000 1.091 89 S CA -0.917 57.282 58.200 -0.003 0.000 1.032 89 S CB 1.079 64.224 63.200 -0.092 0.000 1.064 89 S HN 0.483 nan 8.310 nan 0.000 0.508 90 L N 1.468 122.673 121.223 -0.030 0.000 2.375 90 L HA 0.496 4.835 4.340 -0.001 0.000 0.268 90 L C -0.117 176.720 176.870 -0.055 0.000 1.058 90 L CA -1.053 53.761 54.840 -0.043 0.000 0.803 90 L CB 0.711 42.768 42.059 -0.004 0.000 1.212 90 L HN 0.481 nan 8.230 nan 0.000 0.451 91 D N 0.681 121.051 120.400 -0.051 0.000 2.357 91 D HA 0.116 4.756 4.640 -0.001 0.000 0.242 91 D C 0.986 177.232 176.300 -0.090 0.000 1.153 91 D CA 0.295 54.276 54.000 -0.032 0.000 0.918 91 D CB 1.583 42.364 40.800 -0.032 0.000 1.181 91 D HN 0.684 nan 8.370 nan 0.000 0.435 92 G N 0.790 109.457 108.800 -0.222 0.000 2.440 92 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.218 92 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.218 92 G C 1.405 176.153 174.900 -0.253 0.000 1.154 92 G CA 1.192 45.807 45.100 -0.808 0.000 0.767 92 G HN 0.533 nan 8.290 nan 0.000 0.552 93 A N 0.251 123.027 122.820 -0.074 0.000 1.933 93 A HA -0.021 4.298 4.320 -0.001 0.000 0.218 93 A C 2.544 180.121 177.584 -0.012 0.000 1.175 93 A CA 2.473 54.508 52.037 -0.003 0.000 0.628 93 A CB -0.890 18.112 19.000 0.004 0.000 0.814 93 A HN 0.321 nan 8.150 nan 0.000 0.444 94 T N 0.078 114.612 114.554 -0.034 0.000 2.708 94 T HA -0.135 4.214 4.350 -0.001 0.000 0.266 94 T C 1.846 176.542 174.700 -0.006 0.000 1.037 94 T CA 1.509 63.595 62.100 -0.023 0.000 1.146 94 T CB -0.394 68.453 68.868 -0.035 0.000 0.865 94 T HN 0.321 nan 8.240 nan 0.000 0.435 95 L N 1.176 122.391 121.223 -0.015 0.000 2.046 95 L HA -0.050 4.290 4.340 -0.001 0.000 0.208 95 L C 2.475 179.381 176.870 0.060 0.000 1.077 95 L CA 1.874 56.732 54.840 0.031 0.000 0.747 95 L CB -1.361 40.716 42.059 0.030 0.000 0.896 95 L HN 0.175 nan 8.230 nan 0.000 0.432 96 T N -0.433 114.163 114.554 0.070 0.000 2.684 96 T HA -0.130 4.219 4.350 -0.001 0.000 0.267 96 T C 1.673 176.400 174.700 0.045 0.000 1.036 96 T CA 1.385 63.540 62.100 0.092 0.000 1.148 96 T CB -0.902 68.038 68.868 0.120 0.000 0.863 96 T HN 0.604 nan 8.240 nan 0.000 0.436 97 G N 0.799 109.616 108.800 0.028 0.000 2.422 97 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.218 97 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.218 97 G C 1.709 176.615 174.900 0.011 0.000 1.146 97 G CA 1.379 46.486 45.100 0.012 0.000 0.769 97 G HN 0.448 nan 8.290 nan 0.000 0.547 98 T N 0.837 115.404 114.554 0.021 0.000 2.708 98 T HA -0.113 4.236 4.350 -0.001 0.000 0.266 98 T C 2.538 177.254 174.700 0.027 0.000 1.037 98 T CA 1.246 63.361 62.100 0.025 0.000 1.146 98 T CB -0.293 68.600 68.868 0.041 0.000 0.865 98 T HN 0.056 nan 8.240 nan 0.000 0.435 99 V N 1.494 121.430 119.914 0.037 0.000 2.295 99 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 99 V C 2.673 178.766 176.094 -0.002 0.000 1.049 99 V CA 1.887 64.207 62.300 0.033 0.000 1.024 99 V CB -0.685 31.168 31.823 0.050 0.000 0.648 99 V HN 0.503 nan 8.190 nan 0.000 0.447 100 Q N -0.264 119.529 119.800 -0.011 0.000 2.061 100 Q HA -0.275 4.064 4.340 -0.001 0.000 0.204 100 Q C 1.981 177.946 176.000 -0.058 0.000 0.984 100 Q CA 2.247 58.024 55.803 -0.043 0.000 0.846 100 Q CB -0.158 28.561 28.738 -0.032 0.000 0.902 100 Q HN 0.630 nan 8.270 nan 0.000 0.421 101 D N 0.362 120.741 120.400 -0.035 0.000 2.117 101 D HA -0.154 4.486 4.640 -0.001 0.000 0.197 101 D C 1.919 178.191 176.300 -0.048 0.000 0.987 101 D CA 1.166 55.144 54.000 -0.038 0.000 0.829 101 D CB -0.224 40.565 40.800 -0.018 0.000 0.961 101 D HN 0.373 nan 8.370 nan 0.000 0.460 102 I N 0.583 121.135 120.570 -0.029 0.000 2.226 102 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 102 I C 2.374 178.458 176.117 -0.056 0.000 1.100 102 I CA 0.704 61.991 61.300 -0.022 0.000 1.374 102 I CB -0.122 37.890 38.000 0.021 0.000 1.057 102 I HN -0.039 nan 8.210 nan 0.000 0.413 103 I N 0.347 120.862 120.570 -0.091 0.000 2.226 103 I HA -0.298 3.871 4.170 -0.001 0.000 0.245 103 I C 2.799 178.744 176.117 -0.286 0.000 1.100 103 I CA 1.185 62.357 61.300 -0.213 0.000 1.374 103 I CB -0.423 37.393 38.000 -0.306 0.000 1.057 103 I HN 0.218 nan 8.210 nan 0.000 0.413 104 R N 1.035 121.412 120.500 -0.205 0.000 2.083 104 R HA -0.196 4.143 4.340 -0.001 0.000 0.237 104 R C 2.144 178.350 176.300 -0.157 0.000 1.137 104 R CA 1.583 57.579 56.100 -0.173 0.000 0.951 104 R CB -0.086 30.146 30.300 -0.112 0.000 0.851 104 R HN 0.313 nan 8.270 nan 0.000 0.434 105 E N 0.693 120.793 120.200 -0.168 0.000 2.072 105 E HA -0.165 4.184 4.350 -0.001 0.000 0.191 105 E C 2.169 178.427 176.600 -0.569 0.000 0.985 105 E CA 0.991 57.227 56.400 -0.272 0.000 0.801 105 E CB -0.135 29.448 29.700 -0.196 0.000 0.750 105 E HN 0.431 nan 8.360 nan 0.000 0.452 106 L N 0.529 121.550 121.223 -0.336 0.000 2.083 106 L HA -0.155 4.185 4.340 -0.001 0.000 0.209 106 L C 2.583 179.495 176.870 0.070 0.000 1.083 106 L CA 1.055 55.808 54.840 -0.146 0.000 0.752 106 L CB -0.548 41.630 42.059 0.199 0.000 0.899 106 L HN 0.063 nan 8.230 nan 0.000 0.433 107 A N 0.212 123.091 122.820 0.099 0.000 1.902 107 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 107 A C 2.439 180.081 177.584 0.096 0.000 1.181 107 A CA 1.746 53.899 52.037 0.192 0.000 0.623 107 A CB -0.586 18.423 19.000 0.014 0.000 0.818 107 A HN 0.368 nan 8.150 nan 0.000 0.443 108 R N -0.832 119.664 120.500 -0.006 0.000 2.096 108 R HA -0.187 4.153 4.340 -0.001 0.000 0.235 108 R C 1.865 178.262 176.300 0.161 0.000 1.127 108 R CA 1.867 57.992 56.100 0.042 0.000 0.968 108 R CB -0.502 29.802 30.300 0.006 0.000 0.861 108 R HN 0.801 nan 8.270 nan 0.000 0.440 109 H N -1.904 117.251 119.070 0.142 0.000 2.457 109 H HA 0.027 4.582 4.556 -0.001 0.000 0.294 109 H C 1.163 176.563 175.328 0.121 0.000 1.064 109 H CA 0.416 56.570 56.048 0.175 0.000 1.330 109 H CB 0.325 30.267 29.762 0.300 0.000 1.395 109 H HN 0.610 nan 8.280 nan 0.000 0.541 110 G N -0.108 108.825 108.800 0.222 0.000 2.192 110 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.193 110 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.193 110 G C 0.325 175.271 174.900 0.077 0.000 0.999 110 G CA -0.113 45.062 45.100 0.125 0.000 0.659 110 G HN 0.611 nan 8.290 nan 0.000 0.503 111 A N -0.070 122.820 122.820 0.117 0.000 2.386 111 A HA 0.768 5.088 4.320 -0.001 0.000 0.248 111 A C 1.236 178.713 177.584 -0.178 0.000 1.082 111 A CA 0.424 52.457 52.037 -0.007 0.000 0.789 111 A CB 0.371 19.427 19.000 0.093 0.000 1.025 111 A HN 0.316 nan 8.150 nan 0.000 0.490 112 R N 0.055 120.260 120.500 -0.491 0.000 2.526 112 R HA 0.127 4.466 4.340 -0.001 0.000 0.346 112 R C -0.631 175.064 176.300 -1.008 0.000 0.926 112 R CA 0.157 55.740 56.100 -0.861 0.000 1.147 112 R CB 0.503 30.597 30.300 -0.343 0.000 1.629 112 R HN 0.785 nan 8.270 nan 0.000 0.516 113 R N 0.928 120.919 120.500 -0.849 0.000 2.435 113 R HA 0.452 4.791 4.340 -0.001 0.000 0.308 113 R C -1.252 174.664 176.300 -0.641 0.000 0.975 113 R CA -0.756 54.794 56.100 -0.916 0.000 0.867 113 R CB 2.042 31.567 30.300 -1.292 0.000 1.171 113 R HN -0.178 nan 8.270 nan 0.000 0.470 114 L N 2.897 123.957 121.223 -0.271 0.000 2.385 114 L HA 0.529 4.869 4.340 -0.001 0.000 0.273 114 L C -1.310 175.691 176.870 0.217 0.000 0.990 114 L CA -0.756 54.104 54.840 0.034 0.000 0.821 114 L CB 2.373 44.581 42.059 0.249 0.000 1.279 114 L HN 0.331 nan 8.230 nan 0.000 0.412 115 V N 6.230 126.253 119.914 0.182 0.000 2.409 115 V HA 0.451 4.570 4.120 -0.001 0.000 0.291 115 V C -0.312 175.878 176.094 0.159 0.000 1.020 115 V CA -0.451 61.978 62.300 0.214 0.000 0.848 115 V CB 1.528 33.471 31.823 0.200 0.000 0.990 115 V HN 0.610 nan 8.190 nan 0.000 0.430 116 L N 5.509 126.827 121.223 0.157 0.000 2.262 116 L HA 0.557 4.897 4.340 -0.001 0.000 0.288 116 L C -0.060 176.893 176.870 0.138 0.000 1.035 116 L CA 0.036 54.960 54.840 0.140 0.000 0.820 116 L CB 1.237 43.375 42.059 0.132 0.000 1.204 116 L HN 0.669 nan 8.230 nan 0.000 0.424 117 M N 5.500 125.186 119.600 0.144 0.000 2.055 117 M HA 0.264 4.744 4.480 -0.001 0.000 0.347 117 M C -0.449 175.967 176.300 0.193 0.000 1.123 117 M CA -0.097 55.303 55.300 0.167 0.000 1.035 117 M CB 0.382 33.083 32.600 0.167 0.000 1.484 117 M HN 0.560 nan 8.290 nan 0.000 0.428 118 N N 2.600 121.412 118.700 0.185 0.000 2.488 118 N HA 0.300 5.039 4.740 -0.001 0.000 0.274 118 N C 0.494 176.151 175.510 0.244 0.000 1.111 118 N CA 0.010 53.175 53.050 0.193 0.000 0.974 118 N CB 1.063 39.636 38.487 0.143 0.000 1.089 118 N HN 0.907 nan 8.380 nan 0.000 0.465 119 G N 1.281 110.259 108.800 0.296 0.000 3.228 119 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.245 119 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.245 119 G C -0.409 174.724 174.900 0.388 0.000 1.051 119 G CA 0.025 45.354 45.100 0.381 0.000 0.809 119 G HN 0.725 nan 8.290 nan 0.000 0.531 120 H N -0.751 118.454 119.070 0.225 0.000 2.991 120 H HA 0.329 4.884 4.556 -0.001 0.000 0.304 120 H C 0.620 176.082 175.328 0.224 0.000 1.040 120 H CA -1.256 54.934 56.048 0.237 0.000 1.410 120 H CB 0.541 30.428 29.762 0.209 0.000 1.529 120 H HN -0.010 nan 8.280 nan 0.000 0.509 121 Y N 3.769 123.993 120.300 -0.127 0.000 2.132 121 Y HA -0.316 4.233 4.550 -0.001 0.000 0.280 121 Y C 1.440 177.242 175.900 -0.163 0.000 1.193 121 Y CA 2.567 60.586 58.100 -0.136 0.000 1.157 121 Y CB 0.111 38.508 38.460 -0.104 0.000 0.966 121 Y HN 0.720 nan 8.280 nan 0.000 0.511 122 E N -0.042 119.872 120.200 -0.477 0.000 2.401 122 E HA -0.148 4.202 4.350 -0.001 0.000 0.199 122 E C 1.645 178.277 176.600 0.053 0.000 1.023 122 E CA 0.939 57.202 56.400 -0.229 0.000 0.859 122 E CB -0.242 29.461 29.700 0.005 0.000 0.780 122 E HN 0.521 nan 8.360 nan 0.000 0.523 123 N N -0.339 118.403 118.700 0.070 0.000 2.354 123 N HA -0.027 4.712 4.740 -0.001 0.000 0.179 123 N C 1.390 176.957 175.510 0.095 0.000 1.021 123 N CA 0.641 53.832 53.050 0.236 0.000 0.887 123 N CB -0.110 38.538 38.487 0.268 0.000 0.974 123 N HN -0.001 nan 8.380 nan 0.000 0.437 124 S N 1.525 117.178 115.700 -0.079 0.000 2.427 124 S HA -0.225 4.244 4.470 -0.001 0.000 0.261 124 S C 1.835 176.330 174.600 -0.174 0.000 1.091 124 S CA 1.527 59.641 58.200 -0.145 0.000 1.251 124 S CB -0.265 62.764 63.200 -0.286 0.000 1.160 124 S HN 0.292 nan 8.310 nan 0.000 0.436 125 M N -0.194 119.207 119.600 -0.331 0.000 2.296 125 M HA 0.093 4.572 4.480 -0.001 0.000 0.265 125 M C 1.781 177.769 176.300 -0.521 0.000 1.064 125 M CA 1.158 56.179 55.300 -0.465 0.000 1.109 125 M CB -1.452 30.761 32.600 -0.646 0.000 1.396 125 M HN 0.297 nan 8.290 nan 0.000 0.430 126 F N -0.304 119.550 119.950 -0.161 0.000 2.416 126 F HA 0.029 4.555 4.527 -0.001 0.000 0.296 126 F C 2.247 178.010 175.800 -0.062 0.000 1.099 126 F CA 0.478 58.402 58.000 -0.127 0.000 1.427 126 F CB -0.570 38.339 39.000 -0.152 0.000 1.079 126 F HN 0.009 nan 8.300 nan 0.000 0.536 127 I N -0.699 119.925 120.570 0.088 0.000 2.286 127 I HA -0.225 3.945 4.170 -0.001 0.000 0.245 127 I C 2.267 178.394 176.117 0.017 0.000 1.104 127 I CA 0.765 62.105 61.300 0.067 0.000 1.397 127 I CB -0.406 37.635 38.000 0.068 0.000 1.072 127 I HN -0.087 nan 8.210 nan 0.000 0.417 128 V N 0.854 120.747 119.914 -0.034 0.000 2.332 128 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 128 V C 2.510 178.573 176.094 -0.051 0.000 1.055 128 V CA 2.254 64.523 62.300 -0.051 0.000 1.038 128 V CB -0.600 31.167 31.823 -0.093 0.000 0.651 128 V HN 0.438 nan 8.190 nan 0.000 0.450 129 E N 0.811 120.971 120.200 -0.067 0.000 2.072 129 E HA -0.113 4.237 4.350 -0.001 0.000 0.191 129 E C 2.208 178.797 176.600 -0.018 0.000 0.985 129 E CA 1.554 57.925 56.400 -0.049 0.000 0.801 129 E CB -0.798 28.873 29.700 -0.048 0.000 0.750 129 E HN 0.468 nan 8.360 nan 0.000 0.452 130 G N 0.684 109.489 108.800 0.008 0.000 2.442 130 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.219 130 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.219 130 G C 1.679 176.565 174.900 -0.024 0.000 1.141 130 G CA 1.048 46.151 45.100 0.006 0.000 0.763 130 G HN 0.331 nan 8.290 nan 0.000 0.554 131 I N 0.534 121.093 120.570 -0.019 0.000 2.202 131 I HA -0.114 4.056 4.170 -0.001 0.000 0.242 131 I C 2.416 178.501 176.117 -0.054 0.000 1.091 131 I CA 1.540 62.822 61.300 -0.031 0.000 1.368 131 I CB -0.225 37.778 38.000 0.004 0.000 1.058 131 I HN 0.156 nan 8.210 nan 0.000 0.410 132 D N 0.982 121.354 120.400 -0.047 0.000 2.097 132 D HA -0.169 4.471 4.640 -0.001 0.000 0.195 132 D C 2.286 178.538 176.300 -0.081 0.000 0.989 132 D CA 1.255 55.220 54.000 -0.059 0.000 0.827 132 D CB 0.009 40.778 40.800 -0.051 0.000 0.966 132 D HN 0.197 nan 8.370 nan 0.000 0.456 133 L N 0.012 121.193 121.223 -0.070 0.000 2.083 133 L HA -0.121 4.218 4.340 -0.001 0.000 0.209 133 L C 2.585 179.387 176.870 -0.114 0.000 1.083 133 L CA 1.077 55.871 54.840 -0.077 0.000 0.752 133 L CB -0.571 41.461 42.059 -0.044 0.000 0.899 133 L HN 0.109 nan 8.230 nan 0.000 0.433 134 A N 0.266 123.014 122.820 -0.120 0.000 1.873 134 A HA -0.136 4.184 4.320 -0.001 0.000 0.215 134 A C 2.238 179.696 177.584 -0.209 0.000 1.186 134 A CA 1.278 53.215 52.037 -0.167 0.000 0.616 134 A CB -0.649 18.235 19.000 -0.194 0.000 0.823 134 A HN 0.345 nan 8.150 nan 0.000 0.442 135 L N -0.949 120.163 121.223 -0.185 0.000 2.141 135 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 135 L C 2.770 179.513 176.870 -0.212 0.000 1.094 135 L CA 1.568 56.307 54.840 -0.168 0.000 0.763 135 L CB -0.498 41.505 42.059 -0.095 0.000 0.908 135 L HN 0.497 nan 8.230 nan 0.000 0.437 136 R N 0.629 120.979 120.500 -0.250 0.000 2.081 136 R HA -0.230 4.110 4.340 -0.001 0.000 0.235 136 R C 2.156 178.016 176.300 -0.734 0.000 1.131 136 R CA 1.885 57.735 56.100 -0.417 0.000 0.960 136 R CB -0.143 29.966 30.300 -0.318 0.000 0.856 136 R HN 0.365 nan 8.270 nan 0.000 0.436 137 E N 0.330 120.250 120.200 -0.468 0.000 2.077 137 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 137 E C 2.144 178.607 176.600 -0.228 0.000 0.989 137 E CA 1.175 57.372 56.400 -0.339 0.000 0.800 137 E CB -0.025 29.591 29.700 -0.140 0.000 0.746 137 E HN 0.383 nan 8.360 nan 0.000 0.452 138 L N 0.324 121.427 121.223 -0.200 0.000 2.079 138 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 138 L C 2.679 179.505 176.870 -0.073 0.000 1.081 138 L CA 1.160 55.932 54.840 -0.112 0.000 0.752 138 L CB -0.391 41.599 42.059 -0.116 0.000 0.896 138 L HN 0.108 nan 8.230 nan 0.000 0.433 139 R N -0.951 119.463 120.500 -0.143 0.000 2.091 139 R HA -0.192 4.147 4.340 -0.001 0.000 0.238 139 R C 2.306 178.649 176.300 0.072 0.000 1.136 139 R CA 1.481 57.543 56.100 -0.062 0.000 0.959 139 R CB -0.482 29.749 30.300 -0.115 0.000 0.856 139 R HN 0.277 nan 8.270 nan 0.000 0.437 140 Y N 0.318 120.616 120.300 -0.004 0.000 2.274 140 Y HA -0.092 4.457 4.550 -0.001 0.000 0.290 140 Y C 2.329 178.228 175.900 -0.001 0.000 1.145 140 Y CA 0.534 58.632 58.100 -0.004 0.000 1.203 140 Y CB -0.732 37.723 38.460 -0.008 0.000 0.984 140 Y HN 0.099 nan 8.280 nan 0.000 0.533 141 A N -0.931 121.975 122.820 0.145 0.000 2.208 141 A HA 0.407 4.727 4.320 -0.001 0.000 0.209 141 A C 2.038 179.661 177.584 0.066 0.000 1.161 141 A CA 0.941 53.028 52.037 0.085 0.000 0.782 141 A CB -0.788 18.243 19.000 0.052 0.000 0.816 141 A HN 0.586 nan 8.150 nan 0.000 0.477 142 G N -1.124 107.717 108.800 0.068 0.000 2.144 142 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.218 142 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.218 142 G C -0.032 174.897 174.900 0.049 0.000 0.988 142 G CA 0.097 45.231 45.100 0.056 0.000 0.659 142 G HN 0.438 nan 8.290 nan 0.000 0.522 143 I N 0.468 121.064 120.570 0.044 0.000 2.339 143 I HA 0.411 4.580 4.170 -0.001 0.000 0.290 143 I C 0.883 177.031 176.117 0.053 0.000 0.994 143 I CA -0.398 60.935 61.300 0.056 0.000 1.191 143 I CB 1.682 39.722 38.000 0.067 0.000 1.343 143 I HN 0.105 nan 8.210 nan 0.000 0.458 144 Q N 3.185 123.023 119.800 0.064 0.000 2.093 144 Q HA 0.044 4.384 4.340 -0.001 0.000 0.217 144 Q C -0.221 175.829 176.000 0.084 0.000 0.785 144 Q CA -0.073 55.767 55.803 0.062 0.000 1.038 144 Q CB 0.759 29.523 28.738 0.043 0.000 1.190 144 Q HN 0.732 nan 8.270 nan 0.000 0.468 145 D N -0.468 119.993 120.400 0.102 0.000 2.424 145 D HA 0.017 4.656 4.640 -0.001 0.000 0.220 145 D C -0.320 176.047 176.300 0.112 0.000 1.150 145 D CA -0.380 53.674 54.000 0.090 0.000 0.831 145 D CB -0.226 40.607 40.800 0.055 0.000 0.981 145 D HN -0.031 nan 8.370 nan 0.000 0.500 146 F N 1.784 121.752 119.950 0.029 0.000 2.411 146 F HA 0.400 4.927 4.527 -0.001 0.000 0.350 146 F C 0.195 176.036 175.800 0.067 0.000 1.114 146 F CA -0.775 57.246 58.000 0.035 0.000 1.135 146 F CB 1.053 40.062 39.000 0.014 0.000 1.120 146 F HN -0.283 nan 8.300 nan 0.000 0.495 147 K N 5.169 125.641 120.400 0.120 0.000 2.316 147 K HA 0.739 5.059 4.320 -0.001 0.000 0.251 147 K C -1.998 174.811 176.600 0.348 0.000 0.934 147 K CA -0.723 55.723 56.287 0.265 0.000 0.802 147 K CB 1.799 34.475 32.500 0.293 0.000 1.171 147 K HN 0.487 nan 8.250 nan 0.000 0.426 148 V N 3.539 123.648 119.914 0.325 0.000 2.656 148 V HA 0.413 4.532 4.120 -0.001 0.000 0.307 148 V C -0.826 175.393 176.094 0.208 0.000 1.051 148 V CA -0.982 61.506 62.300 0.315 0.000 0.893 148 V CB 1.846 33.830 31.823 0.268 0.000 0.999 148 V HN 0.523 nan 8.190 nan 0.000 0.426 149 V N 4.984 125.032 119.914 0.223 0.000 2.384 149 V HA 0.505 4.624 4.120 -0.001 0.000 0.287 149 V C -0.261 175.912 176.094 0.132 0.000 1.020 149 V CA -0.558 61.810 62.300 0.113 0.000 0.850 149 V CB 1.880 33.734 31.823 0.052 0.000 0.987 149 V HN 0.627 nan 8.190 nan 0.000 0.436 150 V N 6.883 126.856 119.914 0.099 0.000 2.435 150 V HA 0.721 4.841 4.120 -0.001 0.000 0.290 150 V C -0.429 175.729 176.094 0.107 0.000 1.030 150 V CA -0.479 61.880 62.300 0.099 0.000 0.881 150 V CB 1.412 33.277 31.823 0.070 0.000 0.983 150 V HN 0.807 nan 8.190 nan 0.000 0.445 151 L N 2.423 123.724 121.223 0.130 0.000 2.582 151 L HA 0.803 5.143 4.340 -0.001 0.000 0.257 151 L C -0.579 176.388 176.870 0.161 0.000 0.974 151 L CA -0.526 54.416 54.840 0.170 0.000 0.851 151 L CB 2.170 44.389 42.059 0.266 0.000 1.424 151 L HN 0.292 nan 8.230 nan 0.000 0.412 152 S N 0.740 116.524 115.700 0.140 0.000 2.498 152 S HA 0.322 4.791 4.470 -0.001 0.000 0.324 152 S C 0.508 175.151 174.600 0.072 0.000 1.071 152 S CA -0.411 57.818 58.200 0.050 0.000 1.113 152 S CB 0.434 63.597 63.200 -0.061 0.000 0.976 152 S HN 0.823 nan 8.310 nan 0.000 0.462 153 Y N 2.296 122.699 120.300 0.172 0.000 2.219 153 Y HA -0.288 4.261 4.550 -0.001 0.000 0.283 153 Y C 1.961 178.038 175.900 0.295 0.000 1.191 153 Y CA 1.565 59.776 58.100 0.184 0.000 1.199 153 Y CB -1.023 37.529 38.460 0.154 0.000 0.972 153 Y HN 0.629 nan 8.280 nan 0.000 0.527 154 A N 0.889 123.533 122.820 -0.294 0.000 1.972 154 A HA -0.194 4.126 4.320 -0.001 0.000 0.219 154 A C 1.796 179.175 177.584 -0.343 0.000 1.169 154 A CA 1.722 53.587 52.037 -0.286 0.000 0.635 154 A CB -0.829 17.665 19.000 -0.844 0.000 0.810 154 A HN 0.593 nan 8.150 nan 0.000 0.446 155 D N -1.057 119.189 120.400 -0.256 0.000 2.384 155 D HA -0.073 4.566 4.640 -0.001 0.000 0.222 155 D C 0.343 176.531 176.300 -0.185 0.000 0.976 155 D CA 0.753 54.573 54.000 -0.300 0.000 0.915 155 D CB -0.233 40.407 40.800 -0.266 0.000 0.896 155 D HN 0.526 nan 8.370 nan 0.000 0.523 156 F N 0.046 119.989 119.950 -0.012 0.000 2.660 156 F HA 0.100 4.626 4.527 -0.001 0.000 0.302 156 F C 0.804 176.687 175.800 0.137 0.000 1.103 156 F CA -0.071 57.970 58.000 0.069 0.000 1.340 156 F CB 0.552 39.616 39.000 0.107 0.000 1.048 156 F HN -0.305 nan 8.300 nan 0.000 0.551 157 V N 1.544 121.632 119.914 0.289 0.000 2.271 157 V HA 0.133 4.253 4.120 -0.001 0.000 0.259 157 V C 0.690 176.956 176.094 0.286 0.000 1.030 157 V CA -0.355 62.164 62.300 0.365 0.000 0.957 157 V CB 0.249 32.450 31.823 0.630 0.000 1.186 157 V HN 0.342 nan 8.190 nan 0.000 0.471 158 K N -0.085 120.413 120.400 0.163 0.000 2.391 158 K HA 0.207 4.526 4.320 -0.001 0.000 0.197 158 K C 0.502 177.167 176.600 0.108 0.000 1.087 158 K CA -0.375 55.980 56.287 0.113 0.000 1.012 158 K CB 0.588 33.094 32.500 0.009 0.000 0.925 158 K HN 0.432 nan 8.250 nan 0.000 0.547 159 D N 3.212 123.679 120.400 0.112 0.000 2.520 159 D HA 0.008 4.647 4.640 -0.001 0.000 0.243 159 D C -1.609 174.751 176.300 0.100 0.000 1.160 159 D CA -1.302 52.754 54.000 0.093 0.000 0.877 159 D CB 1.265 42.123 40.800 0.097 0.000 1.150 159 D HN -0.051 nan 8.370 nan 0.000 0.494 160 P HA -0.214 nan 4.420 nan 0.000 0.216 160 P C 0.915 178.262 177.300 0.078 0.000 1.150 160 P CA 1.873 65.016 63.100 0.071 0.000 0.843 160 P CB 0.083 31.813 31.700 0.049 0.000 0.787 161 A N -0.648 122.215 122.820 0.071 0.000 1.865 161 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 161 A C 2.349 179.984 177.584 0.085 0.000 1.191 161 A CA 2.172 54.249 52.037 0.067 0.000 0.623 161 A CB -1.744 17.290 19.000 0.057 0.000 0.826 161 A HN 0.032 nan 8.150 nan 0.000 0.444 162 V N 0.756 120.732 119.914 0.104 0.000 2.332 162 V HA -0.263 3.857 4.120 -0.001 0.000 0.248 162 V C 2.456 178.648 176.094 0.164 0.000 1.055 162 V CA 1.787 64.163 62.300 0.128 0.000 1.038 162 V CB -0.757 31.160 31.823 0.157 0.000 0.651 162 V HN 0.519 nan 8.190 nan 0.000 0.450 163 I N 0.151 120.831 120.570 0.184 0.000 2.208 163 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 163 I C 2.572 178.826 176.117 0.229 0.000 1.097 163 I CA 1.952 63.395 61.300 0.238 0.000 1.363 163 I CB -1.295 36.799 38.000 0.157 0.000 1.051 163 I HN 0.424 nan 8.210 nan 0.000 0.413 164 Q N 1.594 121.478 119.800 0.140 0.000 2.030 164 Q HA -0.237 4.102 4.340 -0.001 0.000 0.204 164 Q C 2.203 178.256 176.000 0.087 0.000 0.986 164 Q CA 1.986 57.852 55.803 0.105 0.000 0.843 164 Q CB -0.377 28.402 28.738 0.070 0.000 0.904 164 Q HN 0.561 nan 8.270 nan 0.000 0.420 165 Q N -0.395 119.447 119.800 0.070 0.000 2.135 165 Q HA -0.147 4.192 4.340 -0.001 0.000 0.204 165 Q C 2.196 178.194 176.000 -0.003 0.000 0.981 165 Q CA 1.588 57.411 55.803 0.033 0.000 0.856 165 Q CB -0.180 28.580 28.738 0.035 0.000 0.902 165 Q HN 0.409 nan 8.270 nan 0.000 0.425 166 L N -1.180 120.054 121.223 0.018 0.000 2.095 166 L HA -0.053 4.286 4.340 -0.001 0.000 0.204 166 L C 0.314 176.945 176.870 -0.397 0.000 1.080 166 L CA 0.627 55.373 54.840 -0.156 0.000 0.759 166 L CB 0.175 42.211 42.059 -0.038 0.000 0.914 166 L HN 0.180 nan 8.230 nan 0.000 0.439 167 Y N -0.266 120.033 120.300 -0.001 0.000 2.837 167 Y HA 0.260 4.809 4.550 -0.001 0.000 0.356 167 Y C -1.623 174.271 175.900 -0.011 0.000 1.035 167 Y CA -2.447 55.643 58.100 -0.018 0.000 1.165 167 Y CB 0.075 38.514 38.460 -0.036 0.000 1.147 167 Y HN -0.065 nan 8.280 nan 0.000 0.628 168 P HA -0.147 nan 4.420 nan 0.000 0.219 168 P C 1.002 178.331 177.300 0.049 0.000 1.150 168 P CA 1.797 64.924 63.100 0.045 0.000 0.814 168 P CB 0.383 32.088 31.700 0.010 0.000 0.787 169 E N 0.608 120.840 120.200 0.053 0.000 2.463 169 E HA 0.369 4.719 4.350 -0.001 0.000 0.191 169 E C 0.960 177.594 176.600 0.057 0.000 1.083 169 E CA 0.319 56.745 56.400 0.043 0.000 0.872 169 E CB -1.197 28.521 29.700 0.030 0.000 0.966 169 E HN 0.455 nan 8.360 nan 0.000 0.491 170 G N -2.281 106.569 108.800 0.083 0.000 3.019 170 G HA2 0.362 4.321 3.960 -0.001 0.000 0.686 170 G HA3 0.362 4.321 3.960 -0.001 0.000 0.686 170 G C -0.044 174.878 174.900 0.036 0.000 1.056 170 G CA -0.407 44.725 45.100 0.054 0.000 0.774 170 G HN 1.428 nan 8.290 nan 0.000 0.583 171 F N 2.713 122.615 119.950 -0.080 0.000 2.427 171 F HA 0.665 5.191 4.527 -0.001 0.000 0.352 171 F C 1.169 176.819 175.800 -0.251 0.000 1.100 171 F CA -0.307 57.467 58.000 -0.377 0.000 1.191 171 F CB 1.049 39.695 39.000 -0.590 0.000 1.128 171 F HN 0.606 nan 8.300 nan 0.000 0.533 172 L N 3.214 124.283 121.223 -0.256 0.000 2.741 172 L HA 0.533 4.873 4.340 -0.001 0.000 0.237 172 L C 1.039 177.819 176.870 -0.150 0.000 1.178 172 L CA 0.291 55.044 54.840 -0.144 0.000 0.973 172 L CB -0.320 41.693 42.059 -0.078 0.000 1.255 172 L HN 1.480 nan 8.230 nan 0.000 0.498 173 G N -2.286 106.371 108.800 -0.239 0.000 2.612 173 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.686 173 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.686 173 G C -0.237 174.527 174.900 -0.227 0.000 1.274 173 G CA -0.390 44.620 45.100 -0.150 0.000 0.849 173 G HN 0.091 nan 8.290 nan 0.000 0.595 174 W N -0.404 120.802 121.300 -0.157 0.000 2.630 174 W HA 0.204 4.864 4.660 -0.001 0.000 0.271 174 W C 2.048 178.489 176.519 -0.130 0.000 1.244 174 W CA 0.968 58.214 57.345 -0.165 0.000 1.353 174 W CB 0.222 29.553 29.460 -0.216 0.000 1.080 174 W HN 0.566 nan 8.180 nan 0.000 0.594 175 D N 0.971 121.425 120.400 0.090 0.000 2.411 175 D HA -0.115 4.525 4.640 -0.001 0.000 0.226 175 D C 1.509 177.848 176.300 0.066 0.000 0.988 175 D CA 1.220 55.231 54.000 0.019 0.000 0.938 175 D CB -0.462 40.340 40.800 0.003 0.000 0.883 175 D HN 0.411 nan 8.370 nan 0.000 0.525 176 I N -3.339 117.275 120.570 0.074 0.000 4.338 176 I HA 0.174 4.344 4.170 -0.001 0.000 0.329 176 I C 0.312 176.503 176.117 0.124 0.000 1.378 176 I CA -0.258 61.110 61.300 0.114 0.000 1.170 176 I CB 0.475 38.525 38.000 0.084 0.000 1.206 176 I HN -0.360 nan 8.210 nan 0.000 0.432 177 E N 2.943 123.202 120.200 0.098 0.000 2.594 177 E HA 0.045 4.394 4.350 -0.001 0.000 0.300 177 E C -0.773 175.973 176.600 0.243 0.000 1.568 177 E CA 0.203 56.676 56.400 0.122 0.000 1.811 177 E CB -0.646 29.055 29.700 0.000 0.000 1.458 177 E HN 0.474 nan 8.360 nan 0.000 0.470 178 H N -0.544 118.610 119.070 0.140 0.000 2.638 178 H HA 0.372 4.928 4.556 -0.001 0.000 0.303 178 H C 0.958 176.371 175.328 0.143 0.000 1.034 178 H CA 0.345 56.468 56.048 0.126 0.000 1.225 178 H CB 0.629 30.423 29.762 0.054 0.000 1.394 178 H HN 0.363 nan 8.280 nan 0.000 0.477 179 G N 3.349 112.067 108.800 -0.137 0.000 2.176 179 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.252 179 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.252 179 G C 0.585 175.597 174.900 0.187 0.000 1.024 179 G CA 0.451 45.550 45.100 -0.001 0.000 0.755 179 G HN 1.028 nan 8.290 nan 0.000 0.507 180 G N -1.482 107.421 108.800 0.171 0.000 2.782 180 G HA2 0.582 4.541 3.960 -0.001 0.000 0.201 180 G HA3 0.582 4.541 3.960 -0.001 0.000 0.201 180 G C 1.271 176.252 174.900 0.135 0.000 1.374 180 G CA 0.462 45.644 45.100 0.136 0.000 1.039 180 G HN 0.649 nan 8.290 nan 0.000 0.576 181 V N -0.323 119.647 119.914 0.092 0.000 2.255 181 V HA -0.145 3.975 4.120 -0.001 0.000 0.247 181 V C 2.330 178.468 176.094 0.074 0.000 1.051 181 V CA 2.220 64.533 62.300 0.022 0.000 1.018 181 V CB -0.885 30.871 31.823 -0.112 0.000 0.641 181 V HN 0.517 nan 8.190 nan 0.000 0.445 182 F N 0.912 120.880 119.950 0.030 0.000 2.043 182 F HA -0.244 4.282 4.527 -0.001 0.000 0.297 182 F C 2.531 178.424 175.800 0.155 0.000 1.121 182 F CA 2.461 60.513 58.000 0.086 0.000 1.199 182 F CB -0.192 38.846 39.000 0.064 0.000 0.968 182 F HN 0.161 nan 8.300 nan 0.000 0.478 183 E N -0.886 119.534 120.200 0.366 0.000 2.047 183 E HA -0.170 4.179 4.350 -0.001 0.000 0.191 183 E C 2.095 178.766 176.600 0.118 0.000 0.987 183 E CA 1.746 58.308 56.400 0.270 0.000 0.799 183 E CB -0.282 29.628 29.700 0.350 0.000 0.752 183 E HN 0.377 nan 8.360 nan 0.000 0.449 184 T N 0.423 115.057 114.554 0.134 0.000 2.759 184 T HA -0.122 4.227 4.350 -0.001 0.000 0.269 184 T C 2.049 176.768 174.700 0.033 0.000 1.042 184 T CA 1.236 63.404 62.100 0.115 0.000 1.140 184 T CB -0.139 68.847 68.868 0.197 0.000 0.864 184 T HN 0.025 nan 8.240 nan 0.000 0.455 185 S N 1.062 116.748 115.700 -0.023 0.000 2.383 185 S HA 0.098 4.568 4.470 -0.001 0.000 0.227 185 S C 1.981 176.523 174.600 -0.097 0.000 1.026 185 S CA 0.680 58.833 58.200 -0.078 0.000 0.981 185 S CB -0.335 62.786 63.200 -0.132 0.000 0.818 185 S HN 0.368 nan 8.310 nan 0.000 0.472 186 L N 0.648 121.798 121.223 -0.120 0.000 2.056 186 L HA -0.049 4.290 4.340 -0.001 0.000 0.207 186 L C 2.539 179.377 176.870 -0.053 0.000 1.078 186 L CA 0.836 55.605 54.840 -0.118 0.000 0.749 186 L CB -0.377 41.603 42.059 -0.132 0.000 0.901 186 L HN 0.324 nan 8.230 nan 0.000 0.433 187 M N -0.526 119.075 119.600 0.000 0.000 2.132 187 M HA -0.170 4.310 4.480 -0.001 0.000 0.263 187 M C 2.368 178.680 176.300 0.020 0.000 1.065 187 M CA 1.680 57.009 55.300 0.049 0.000 1.122 187 M CB -0.851 31.782 32.600 0.056 0.000 1.365 187 M HN 0.242 nan 8.290 nan 0.000 0.411 188 L N -0.354 120.869 121.223 0.001 0.000 2.127 188 L HA -0.187 4.152 4.340 -0.001 0.000 0.211 188 L C 2.553 179.397 176.870 -0.043 0.000 1.089 188 L CA 1.204 56.038 54.840 -0.010 0.000 0.757 188 L CB -0.744 41.307 42.059 -0.014 0.000 0.899 188 L HN 0.269 nan 8.230 nan 0.000 0.434 189 A N -0.869 121.910 122.820 -0.068 0.000 2.030 189 A HA 0.068 4.388 4.320 -0.001 0.000 0.215 189 A C 2.099 179.593 177.584 -0.150 0.000 1.164 189 A CA 0.745 52.725 52.037 -0.095 0.000 0.697 189 A CB -0.090 18.853 19.000 -0.095 0.000 0.827 189 A HN 0.350 nan 8.150 nan 0.000 0.457 190 L N -3.199 117.908 121.223 -0.194 0.000 2.362 190 L HA 0.186 4.525 4.340 -0.001 0.000 0.204 190 L C 0.062 176.507 176.870 -0.709 0.000 1.060 190 L CA 0.530 55.111 54.840 -0.432 0.000 0.827 190 L CB 0.298 42.111 42.059 -0.411 0.000 1.027 190 L HN 0.376 nan 8.230 nan 0.000 0.474 191 Y N -0.348 119.927 120.300 -0.042 0.000 2.477 191 Y HA 0.251 4.801 4.550 -0.001 0.000 0.340 191 Y C -1.754 174.125 175.900 -0.034 0.000 0.987 191 Y CA -2.230 55.846 58.100 -0.040 0.000 1.127 191 Y CB 0.039 38.470 38.460 -0.049 0.000 1.139 191 Y HN -0.081 nan 8.280 nan 0.000 0.637 192 P HA -0.184 nan 4.420 nan 0.000 0.217 192 P C 0.546 177.873 177.300 0.044 0.000 1.148 192 P CA 1.640 64.759 63.100 0.031 0.000 0.828 192 P CB 0.594 32.294 31.700 -0.000 0.000 0.783 193 D N -0.323 120.110 120.400 0.056 0.000 2.310 193 D HA -0.027 4.612 4.640 -0.001 0.000 0.212 193 D C 1.580 177.902 176.300 0.037 0.000 0.965 193 D CA 0.740 54.766 54.000 0.043 0.000 0.879 193 D CB -0.339 40.488 40.800 0.046 0.000 0.921 193 D HN 0.311 nan 8.370 nan 0.000 0.510 194 L N 0.141 121.394 121.223 0.051 0.000 2.741 194 L HA 0.210 4.550 4.340 -0.001 0.000 0.237 194 L C -0.326 176.545 176.870 0.001 0.000 1.178 194 L CA -0.131 54.714 54.840 0.008 0.000 0.973 194 L CB 0.744 42.790 42.059 -0.022 0.000 1.255 194 L HN -0.266 nan 8.230 nan 0.000 0.498 195 V N -0.957 118.973 119.914 0.027 0.000 2.760 195 V HA 0.358 4.477 4.120 -0.001 0.000 0.309 195 V C -1.104 175.026 176.094 0.059 0.000 1.077 195 V CA -0.639 61.685 62.300 0.041 0.000 0.910 195 V CB 2.870 34.729 31.823 0.060 0.000 1.008 195 V HN -0.047 nan 8.190 nan 0.000 0.424 196 D N 3.421 123.875 120.400 0.090 0.000 2.378 196 D HA 0.236 4.876 4.640 -0.001 0.000 0.265 196 D C 0.608 176.974 176.300 0.109 0.000 1.229 196 D CA -0.445 53.604 54.000 0.081 0.000 0.914 196 D CB 1.716 42.559 40.800 0.071 0.000 1.140 196 D HN 0.357 nan 8.370 nan 0.000 0.516 197 L N 2.491 123.759 121.223 0.075 0.000 2.263 197 L HA -0.109 4.231 4.340 -0.001 0.000 0.216 197 L C 1.381 178.248 176.870 -0.005 0.000 1.111 197 L CA 1.582 56.439 54.840 0.029 0.000 0.773 197 L CB -0.044 42.016 42.059 0.001 0.000 0.906 197 L HN 0.338 nan 8.230 nan 0.000 0.439 198 D N -1.028 119.382 120.400 0.016 0.000 2.378 198 D HA -0.079 4.561 4.640 -0.001 0.000 0.227 198 D C 1.838 178.150 176.300 0.020 0.000 1.012 198 D CA 0.490 54.494 54.000 0.007 0.000 0.905 198 D CB 0.139 40.947 40.800 0.014 0.000 0.895 198 D HN 0.444 nan 8.370 nan 0.000 0.532 199 R N -0.046 120.484 120.500 0.050 0.000 2.308 199 R HA 0.123 4.463 4.340 -0.001 0.000 0.202 199 R C 0.551 176.878 176.300 0.046 0.000 0.898 199 R CA -0.113 56.040 56.100 0.088 0.000 1.046 199 R CB 0.795 31.194 30.300 0.165 0.000 1.026 199 R HN -0.075 nan 8.270 nan 0.000 0.512 200 V N 2.431 122.304 119.914 -0.068 0.000 2.584 200 V HA -0.066 4.053 4.120 -0.001 0.000 0.303 200 V C 0.408 176.405 176.094 -0.161 0.000 1.035 200 V CA 0.510 62.656 62.300 -0.257 0.000 1.172 200 V CB 1.036 32.614 31.823 -0.407 0.000 0.896 200 V HN -0.053 nan 8.190 nan 0.000 0.486 201 V N 4.676 124.498 119.914 -0.153 0.000 2.334 201 V HA 0.137 4.257 4.120 -0.001 0.000 0.267 201 V C 0.393 176.391 176.094 -0.161 0.000 1.040 201 V CA -0.403 61.831 62.300 -0.111 0.000 0.866 201 V CB 1.201 32.975 31.823 -0.081 0.000 1.019 201 V HN 0.964 nan 8.190 nan 0.000 0.468 202 D N 4.634 124.947 120.400 -0.145 0.000 2.498 202 D HA 0.158 4.798 4.640 -0.001 0.000 0.229 202 D C 0.246 176.475 176.300 -0.118 0.000 1.188 202 D CA -0.066 53.827 54.000 -0.178 0.000 1.028 202 D CB -0.115 40.615 40.800 -0.116 0.000 1.087 202 D HN 0.802 nan 8.370 nan 0.000 0.510 203 H N 0.717 119.760 119.070 -0.045 0.000 2.595 203 H HA 0.683 5.238 4.556 -0.001 0.000 0.346 203 H C -2.573 172.737 175.328 -0.029 0.000 1.181 203 H CA -2.466 53.561 56.048 -0.035 0.000 1.242 203 H CB 0.033 29.777 29.762 -0.031 0.000 1.652 203 H HN 0.008 nan 8.280 nan 0.000 0.548 204 P HA 0.192 nan 4.420 nan 0.000 0.274 204 P C -2.603 174.825 177.300 0.215 0.000 1.231 204 P CA -1.340 61.835 63.100 0.125 0.000 0.790 204 P CB 0.178 31.910 31.700 0.053 0.000 0.951 205 P HA 0.009 nan 4.420 nan 0.000 0.263 205 P C -0.159 177.157 177.300 0.027 0.000 1.175 205 P CA 0.558 63.716 63.100 0.096 0.000 0.761 205 P CB 0.084 31.806 31.700 0.037 0.000 0.794 206 A N 3.168 125.995 122.820 0.012 0.000 2.425 206 A HA 0.527 4.847 4.320 -0.001 0.000 0.249 206 A C 0.453 177.867 177.584 -0.283 0.000 1.084 206 A CA 0.297 52.218 52.037 -0.194 0.000 0.781 206 A CB -0.230 18.680 19.000 -0.151 0.000 1.019 206 A HN 0.592 nan 8.150 nan 0.000 0.490 207 T N -0.759 113.467 114.554 -0.547 0.000 2.900 207 T HA 0.783 5.132 4.350 -0.001 0.000 0.295 207 T C -0.759 173.508 174.700 -0.721 0.000 1.044 207 T CA -0.516 61.340 62.100 -0.406 0.000 0.995 207 T CB 0.983 69.733 68.868 -0.197 0.000 1.072 207 T HN 0.402 nan 8.240 nan 0.000 0.473 208 F N 0.873 120.773 119.950 -0.083 0.000 2.613 208 F HA 0.702 5.228 4.527 -0.001 0.000 0.314 208 F C -2.047 173.637 175.800 -0.193 0.000 1.075 208 F CA -2.025 55.890 58.000 -0.141 0.000 0.945 208 F CB 1.058 39.970 39.000 -0.147 0.000 1.310 208 F HN 0.524 nan 8.300 nan 0.000 0.467 209 P HA 0.182 nan 4.420 nan 0.000 0.273 209 P C -2.458 174.662 177.300 -0.300 0.000 1.250 209 P CA -1.206 61.717 63.100 -0.294 0.000 0.793 209 P CB 0.225 31.542 31.700 -0.638 0.000 1.011 210 P HA 0.074 nan 4.420 nan 0.000 0.246 210 P C -0.939 176.415 177.300 0.091 0.000 1.686 210 P CA 0.303 63.401 63.100 -0.004 0.000 0.867 210 P CB -0.931 30.816 31.700 0.078 0.000 1.733 211 Y N -2.949 117.364 120.300 0.023 0.000 2.741 211 Y HA 0.630 5.179 4.550 -0.001 0.000 0.339 211 Y C -1.576 174.304 175.900 -0.033 0.000 1.226 211 Y CA -1.656 56.447 58.100 0.006 0.000 1.072 211 Y CB 0.139 38.606 38.460 0.012 0.000 1.331 211 Y HN -0.283 nan 8.280 nan 0.000 0.453 212 D N 0.477 120.990 120.400 0.188 0.000 2.340 212 D HA 0.715 5.355 4.640 -0.001 0.000 0.240 212 D C -1.337 174.932 176.300 -0.052 0.000 1.001 212 D CA -0.601 53.371 54.000 -0.046 0.000 0.888 212 D CB 2.617 43.344 40.800 -0.122 0.000 1.310 212 D HN 0.543 nan 8.370 nan 0.000 0.474 213 V N 1.750 121.468 119.914 -0.327 0.000 2.656 213 V HA 0.589 4.708 4.120 -0.001 0.000 0.307 213 V C -1.155 174.590 176.094 -0.581 0.000 1.051 213 V CA -0.706 61.445 62.300 -0.249 0.000 0.893 213 V CB 1.203 32.995 31.823 -0.051 0.000 0.999 213 V HN 0.439 nan 8.190 nan 0.000 0.426 214 F N 2.558 122.536 119.950 0.047 0.000 2.561 214 F HA 0.666 5.193 4.527 -0.001 0.000 0.313 214 F C -1.923 173.888 175.800 0.019 0.000 1.126 214 F CA -2.000 56.018 58.000 0.030 0.000 0.918 214 F CB 1.161 40.184 39.000 0.037 0.000 1.199 214 F HN 0.357 nan 8.300 nan 0.000 0.444 215 P HA 0.127 nan 4.420 nan 0.000 0.267 215 P C -0.542 176.787 177.300 0.047 0.000 1.200 215 P CA -0.372 62.823 63.100 0.158 0.000 0.772 215 P CB 0.632 32.376 31.700 0.074 0.000 0.855 216 V N 2.049 121.988 119.914 0.041 0.000 2.788 216 V HA -0.048 4.071 4.120 -0.001 0.000 0.307 216 V C 0.108 176.092 176.094 -0.184 0.000 1.069 216 V CA 0.261 62.489 62.300 -0.119 0.000 1.173 216 V CB 0.457 32.250 31.823 -0.051 0.000 0.925 216 V HN 0.574 nan 8.190 nan 0.000 0.492 217 D N 7.415 127.700 120.400 -0.191 0.000 2.396 217 D HA 0.412 5.051 4.640 -0.001 0.000 0.225 217 D C -1.636 174.515 176.300 -0.248 0.000 1.121 217 D CA -2.202 51.692 54.000 -0.176 0.000 0.853 217 D CB 1.863 42.610 40.800 -0.088 0.000 1.043 217 D HN 0.321 nan 8.370 nan 0.000 0.500 218 P HA -0.175 nan 4.420 nan 0.000 0.216 218 P C 0.969 178.198 177.300 -0.118 0.000 1.154 218 P CA 1.533 64.379 63.100 -0.422 0.000 0.865 218 P CB 0.195 31.692 31.700 -0.339 0.000 0.789 219 A N -0.420 122.351 122.820 -0.082 0.000 2.178 219 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 219 A C 1.877 179.454 177.584 -0.012 0.000 1.157 219 A CA 1.140 53.158 52.037 -0.031 0.000 0.689 219 A CB -0.904 18.077 19.000 -0.032 0.000 0.787 219 A HN 0.196 nan 8.150 nan 0.000 0.465 220 R N -0.589 119.917 120.500 0.009 0.000 2.334 220 R HA 0.100 4.440 4.340 -0.001 0.000 0.220 220 R C -0.515 175.878 176.300 0.155 0.000 0.917 220 R CA 0.304 56.440 56.100 0.060 0.000 1.073 220 R CB 0.112 30.482 30.300 0.116 0.000 1.056 220 R HN 0.274 nan 8.270 nan 0.000 0.506 221 T N 2.215 116.865 114.554 0.160 0.000 2.824 221 T HA 0.302 4.651 4.350 -0.001 0.000 0.282 221 T C -2.585 172.206 174.700 0.151 0.000 0.993 221 T CA -1.708 60.544 62.100 0.253 0.000 0.967 221 T CB 2.313 71.442 68.868 0.434 0.000 0.960 221 T HN -0.182 nan 8.240 nan 0.000 0.441 222 P HA 0.093 nan 4.420 nan 0.000 0.261 222 P C 0.719 178.061 177.300 0.069 0.000 1.173 222 P CA 0.002 63.036 63.100 -0.110 0.000 0.760 222 P CB 0.355 31.786 31.700 -0.450 0.000 0.783 223 A N 7.636 130.492 122.820 0.061 0.000 1.954 223 A HA -0.197 4.123 4.320 -0.001 0.000 0.222 223 A C -0.077 177.661 177.584 0.258 0.000 1.199 223 A CA 2.001 54.134 52.037 0.159 0.000 0.657 223 A CB -2.405 16.652 19.000 0.096 0.000 0.823 223 A HN 0.558 nan 8.150 nan 0.000 0.463 224 P HA 0.057 nan 4.420 nan 0.000 0.229 224 P C 1.118 178.548 177.300 0.216 0.000 1.160 224 P CA 1.628 64.827 63.100 0.165 0.000 0.777 224 P CB -0.103 31.558 31.700 -0.066 0.000 0.814 225 G N -0.413 108.478 108.800 0.151 0.000 2.234 225 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.235 225 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.235 225 G C 0.399 175.331 174.900 0.052 0.000 0.997 225 G CA 0.302 45.321 45.100 -0.135 0.000 0.623 225 G HN 0.610 nan 8.290 nan 0.000 0.514 226 T N -0.409 114.247 114.554 0.170 0.000 2.904 226 T HA 0.693 5.042 4.350 -0.001 0.000 0.290 226 T C 1.429 176.321 174.700 0.321 0.000 1.018 226 T CA -0.170 62.092 62.100 0.271 0.000 1.075 226 T CB 1.843 70.910 68.868 0.332 0.000 0.986 226 T HN 0.242 nan 8.240 nan 0.000 0.523 227 L N 0.793 122.214 121.223 0.331 0.000 2.590 227 L HA 0.262 4.601 4.340 -0.001 0.000 0.227 227 L C 0.886 177.976 176.870 0.366 0.000 1.099 227 L CA -0.143 54.879 54.840 0.302 0.000 0.872 227 L CB 0.073 42.303 42.059 0.285 0.000 1.088 227 L HN 0.963 nan 8.230 nan 0.000 0.479 228 S N -2.353 113.551 115.700 0.341 0.000 2.543 228 S HA 0.292 4.761 4.470 -0.001 0.000 0.274 228 S C -0.616 173.896 174.600 -0.147 0.000 1.149 228 S CA -0.686 57.590 58.200 0.127 0.000 0.866 228 S CB 1.827 65.078 63.200 0.086 0.000 1.111 228 S HN -0.052 nan 8.310 nan 0.000 0.457 229 S N 0.673 116.146 115.700 -0.379 0.000 2.562 229 S HA 0.538 5.008 4.470 -0.001 0.000 0.281 229 S C 0.769 175.255 174.600 -0.191 0.000 1.333 229 S CA 0.060 58.036 58.200 -0.373 0.000 1.052 229 S CB 0.415 63.402 63.200 -0.356 0.000 0.884 229 S HN 1.657 nan 8.310 nan 0.000 0.506 230 A N 4.300 126.988 122.820 -0.220 0.000 2.637 230 A HA 0.320 4.640 4.320 -0.001 0.000 0.293 230 A C 1.465 178.943 177.584 -0.178 0.000 1.216 230 A CA -0.382 51.559 52.037 -0.160 0.000 0.956 230 A CB -0.188 18.735 19.000 -0.128 0.000 1.174 230 A HN 0.921 nan 8.150 nan 0.000 0.525 231 K N 0.389 120.685 120.400 -0.173 0.000 2.147 231 K HA -0.131 4.188 4.320 -0.001 0.000 0.205 231 K C 1.541 178.077 176.600 -0.107 0.000 1.049 231 K CA 1.868 58.072 56.287 -0.139 0.000 0.936 231 K CB -0.060 32.366 32.500 -0.124 0.000 0.722 231 K HN 0.526 nan 8.250 nan 0.000 0.446 232 T N -1.842 112.648 114.554 -0.107 0.000 3.235 232 T HA 0.367 4.717 4.350 -0.001 0.000 0.251 232 T C 0.301 174.929 174.700 -0.119 0.000 1.060 232 T CA -0.251 61.786 62.100 -0.105 0.000 0.949 232 T CB 0.247 69.049 68.868 -0.111 0.000 1.020 232 T HN 0.199 nan 8.240 nan 0.000 0.564 233 A N 1.605 124.362 122.820 -0.105 0.000 2.351 233 A HA 0.709 5.029 4.320 -0.001 0.000 0.257 233 A C 0.542 178.080 177.584 -0.077 0.000 1.087 233 A CA -0.318 51.663 52.037 -0.093 0.000 0.798 233 A CB 0.396 19.364 19.000 -0.053 0.000 1.033 233 A HN 1.037 nan 8.150 nan 0.000 0.488 234 S N 0.177 115.831 115.700 -0.077 0.000 2.567 234 S HA 0.444 4.914 4.470 -0.001 0.000 0.270 234 S C 0.426 174.989 174.600 -0.062 0.000 1.152 234 S CA -0.305 57.857 58.200 -0.062 0.000 0.835 234 S CB 1.197 64.358 63.200 -0.065 0.000 1.115 234 S HN 0.883 nan 8.310 nan 0.000 0.459 235 R N 0.495 120.964 120.500 -0.051 0.000 2.096 235 R HA -0.099 4.240 4.340 -0.001 0.000 0.235 235 R C 1.275 177.540 176.300 -0.058 0.000 1.127 235 R CA 2.102 58.169 56.100 -0.054 0.000 0.968 235 R CB -0.447 29.825 30.300 -0.046 0.000 0.861 235 R HN 0.759 nan 8.270 nan 0.000 0.440 236 E N 0.757 120.926 120.200 -0.052 0.000 2.058 236 E HA -0.178 4.172 4.350 -0.001 0.000 0.194 236 E C 1.874 178.441 176.600 -0.055 0.000 0.997 236 E CA 1.673 58.045 56.400 -0.048 0.000 0.801 236 E CB -0.037 29.638 29.700 -0.042 0.000 0.746 236 E HN 0.345 nan 8.360 nan 0.000 0.450 237 K N -0.280 120.078 120.400 -0.071 0.000 2.057 237 K HA -0.082 4.237 4.320 -0.001 0.000 0.207 237 K C 2.247 178.791 176.600 -0.094 0.000 1.049 237 K CA 1.215 57.451 56.287 -0.085 0.000 0.931 237 K CB -0.494 31.933 32.500 -0.122 0.000 0.714 237 K HN 0.246 nan 8.250 nan 0.000 0.440 238 G N 1.967 110.704 108.800 -0.105 0.000 2.446 238 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.217 238 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.217 238 G C 1.306 176.148 174.900 -0.096 0.000 1.168 238 G CA 0.756 45.782 45.100 -0.123 0.000 0.771 238 G HN 0.207 nan 8.290 nan 0.000 0.551 239 E N 0.124 120.282 120.200 -0.071 0.000 2.085 239 E HA -0.137 4.212 4.350 -0.001 0.000 0.194 239 E C 2.476 179.057 176.600 -0.031 0.000 0.994 239 E CA 0.835 57.204 56.400 -0.052 0.000 0.801 239 E CB -0.499 29.175 29.700 -0.043 0.000 0.743 239 E HN 0.413 nan 8.360 nan 0.000 0.453 240 L N 1.045 122.254 121.223 -0.024 0.000 1.976 240 L HA -0.125 4.215 4.340 -0.001 0.000 0.209 240 L C 2.287 179.176 176.870 0.031 0.000 1.071 240 L CA 1.453 56.297 54.840 0.008 0.000 0.746 240 L CB -0.645 41.422 42.059 0.014 0.000 0.890 240 L HN 0.033 nan 8.230 nan 0.000 0.432 241 I N -0.940 119.636 120.570 0.010 0.000 2.118 241 I HA -0.338 3.831 4.170 -0.001 0.000 0.241 241 I C 2.456 178.604 176.117 0.052 0.000 1.070 241 I CA 1.546 62.871 61.300 0.041 0.000 1.327 241 I CB -0.596 37.308 38.000 -0.160 0.000 1.034 241 I HN 0.362 nan 8.210 nan 0.000 0.405 242 L N 1.197 122.408 121.223 -0.020 0.000 1.971 242 L HA -0.281 4.059 4.340 -0.001 0.000 0.215 242 L C 2.515 179.390 176.870 0.008 0.000 1.072 242 L CA 2.235 57.060 54.840 -0.025 0.000 0.758 242 L CB -0.776 41.246 42.059 -0.062 0.000 0.889 242 L HN 0.211 nan 8.230 nan 0.000 0.433 243 E N -0.916 119.290 120.200 0.011 0.000 2.118 243 E HA -0.169 4.180 4.350 -0.001 0.000 0.195 243 E C 2.029 178.661 176.600 0.052 0.000 0.992 243 E CA 1.748 58.160 56.400 0.021 0.000 0.804 243 E CB -0.393 29.317 29.700 0.017 0.000 0.741 243 E HN 0.384 nan 8.360 nan 0.000 0.458 244 V N -0.258 119.708 119.914 0.086 0.000 2.261 244 V HA -0.342 3.777 4.120 -0.001 0.000 0.246 244 V C 2.585 178.773 176.094 0.158 0.000 1.047 244 V CA 1.827 64.206 62.300 0.132 0.000 1.015 244 V CB -0.670 31.259 31.823 0.176 0.000 0.642 244 V HN 0.460 nan 8.190 nan 0.000 0.446 245 C N -0.522 118.880 119.300 0.170 0.000 2.432 245 C HA -0.114 4.346 4.460 -0.001 0.000 0.277 245 C C 2.778 177.772 174.990 0.007 0.000 1.249 245 C CA 0.945 60.055 59.018 0.153 0.000 1.725 245 C CB -0.865 27.003 27.740 0.213 0.000 2.028 245 C HN 0.444 nan 8.230 nan 0.000 0.477 246 V N 0.760 120.675 119.914 0.002 0.000 2.287 246 V HA -0.276 3.843 4.120 -0.001 0.000 0.248 246 V C 2.532 178.609 176.094 -0.028 0.000 1.053 246 V CA 2.433 64.713 62.300 -0.034 0.000 1.027 246 V CB -0.888 30.920 31.823 -0.025 0.000 0.646 246 V HN 0.538 nan 8.190 nan 0.000 0.447 247 Q N 0.915 120.723 119.800 0.013 0.000 2.020 247 Q HA -0.081 4.259 4.340 -0.001 0.000 0.202 247 Q C 2.222 178.252 176.000 0.049 0.000 0.982 247 Q CA 2.344 58.166 55.803 0.031 0.000 0.838 247 Q CB -1.203 27.566 28.738 0.051 0.000 0.899 247 Q HN 0.520 nan 8.270 nan 0.000 0.423 248 G N 0.684 109.547 108.800 0.104 0.000 2.476 248 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.218 248 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.218 248 G C 1.498 176.456 174.900 0.096 0.000 1.164 248 G CA 1.176 46.422 45.100 0.242 0.000 0.768 248 G HN 0.436 nan 8.290 nan 0.000 0.560 249 I N 1.258 121.630 120.570 -0.330 0.000 2.252 249 I HA -0.113 4.056 4.170 -0.001 0.000 0.245 249 I C 3.290 179.320 176.117 -0.144 0.000 1.102 249 I CA 0.808 61.797 61.300 -0.520 0.000 1.385 249 I CB -0.232 37.417 38.000 -0.584 0.000 1.064 249 I HN 0.245 nan 8.210 nan 0.000 0.414 250 A N 0.702 123.477 122.820 -0.074 0.000 1.908 250 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 250 A C 1.960 179.556 177.584 0.019 0.000 1.181 250 A CA 2.168 54.195 52.037 -0.017 0.000 0.627 250 A CB -0.596 18.398 19.000 -0.010 0.000 0.818 250 A HN 0.347 nan 8.150 nan 0.000 0.445 251 D N -0.019 120.406 120.400 0.041 0.000 2.117 251 D HA -0.040 4.600 4.640 -0.001 0.000 0.197 251 D C 2.265 178.606 176.300 0.069 0.000 0.987 251 D CA 1.499 55.534 54.000 0.059 0.000 0.829 251 D CB -0.497 40.351 40.800 0.080 0.000 0.961 251 D HN 0.424 nan 8.370 nan 0.000 0.460 252 A N 0.844 123.730 122.820 0.109 0.000 1.908 252 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 252 A C 2.370 179.972 177.584 0.030 0.000 1.181 252 A CA 0.979 53.086 52.037 0.117 0.000 0.627 252 A CB -0.703 18.459 19.000 0.271 0.000 0.818 252 A HN 0.212 nan 8.150 nan 0.000 0.445 253 I N -1.092 119.501 120.570 0.037 0.000 2.353 253 I HA -0.223 3.947 4.170 -0.001 0.000 0.248 253 I C 2.697 178.858 176.117 0.072 0.000 1.119 253 I CA 1.046 62.383 61.300 0.062 0.000 1.417 253 I CB -0.360 37.720 38.000 0.133 0.000 1.078 253 I HN 0.292 nan 8.210 nan 0.000 0.421 254 R N 0.595 121.129 120.500 0.056 0.000 2.096 254 R HA -0.210 4.130 4.340 -0.001 0.000 0.235 254 R C 2.197 178.514 176.300 0.028 0.000 1.127 254 R CA 1.553 57.685 56.100 0.054 0.000 0.968 254 R CB -0.312 30.011 30.300 0.038 0.000 0.861 254 R HN 0.439 nan 8.270 nan 0.000 0.440 255 E N 0.658 120.858 120.200 -0.000 0.000 2.046 255 E HA -0.166 4.184 4.350 -0.001 0.000 0.190 255 E C 1.669 178.220 176.600 -0.082 0.000 0.982 255 E CA 0.922 57.307 56.400 -0.026 0.000 0.800 255 E CB 0.273 29.961 29.700 -0.020 0.000 0.756 255 E HN 0.192 nan 8.360 nan 0.000 0.449 256 E N -0.229 119.860 120.200 -0.184 0.000 2.107 256 E HA -0.102 4.248 4.350 -0.001 0.000 0.191 256 E C 0.177 176.507 176.600 -0.450 0.000 0.982 256 E CA 0.732 56.895 56.400 -0.396 0.000 0.809 256 E CB 0.047 29.358 29.700 -0.647 0.000 0.756 256 E HN 0.228 nan 8.360 nan 0.000 0.459 257 F N 1.903 121.851 119.950 -0.004 0.000 2.438 257 F HA 0.265 4.791 4.527 -0.001 0.000 0.315 257 F C -2.106 173.685 175.800 -0.016 0.000 1.258 257 F CA -3.435 54.554 58.000 -0.018 0.000 1.180 257 F CB 0.489 39.472 39.000 -0.028 0.000 1.412 257 F HN -0.216 nan 8.300 nan 0.000 0.544 258 P HA 0.065 nan 4.420 nan 0.000 0.261 258 P C -2.063 175.274 177.300 0.063 0.000 1.183 258 P CA -0.508 62.632 63.100 0.066 0.000 0.761 258 P CB 0.396 32.118 31.700 0.037 0.000 0.785 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.116 63.100 0.027 0.000 0.800 259 P CB 0.000 31.712 31.700 0.019 0.000 0.726