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 1jat_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKVPRNFRLL EELEKGEKXX XXESCSYGLA DSDDITMTKW NGTILGPPHS DATA SEQUENCE NHENRIYSLS IDCGPNYPDS PPKVTFISKI NLPCVNPTTG EVQTDFHTLR DATA SEQUENCE DWKRAYTMET LLLDLRKEMA TPANKKLRQP KEGETF 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.589 174.600 -0.019 0.000 1.055 2 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 2 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 3 K N 3.362 123.754 120.400 -0.014 0.000 2.284 3 K HA 0.464 4.785 4.320 0.001 0.000 0.287 3 K C -0.637 175.968 176.600 0.009 0.000 1.081 3 K CA -0.033 56.250 56.287 -0.007 0.000 0.910 3 K CB 0.616 33.113 32.500 -0.005 0.000 1.088 3 K HN -0.022 nan 8.250 nan 0.000 0.478 4 V N 7.480 127.404 119.914 0.017 0.000 2.488 4 V HA 0.150 4.271 4.120 0.001 0.000 0.277 4 V C -1.953 174.195 176.094 0.090 0.000 1.046 4 V CA -1.670 60.662 62.300 0.053 0.000 0.986 4 V CB 0.696 32.556 31.823 0.061 0.000 0.989 4 V HN 0.814 nan 8.190 nan 0.000 0.475 5 P HA 0.132 nan 4.420 nan 0.000 0.269 5 P C 0.902 178.306 177.300 0.173 0.000 1.215 5 P CA -0.275 62.925 63.100 0.166 0.000 0.780 5 P CB 0.575 32.426 31.700 0.251 0.000 0.898 6 R N 2.542 123.120 120.500 0.130 0.000 2.133 6 R HA -0.297 4.044 4.340 0.001 0.000 0.245 6 R C 1.405 177.794 176.300 0.147 0.000 1.137 6 R CA 2.260 58.448 56.100 0.146 0.000 0.947 6 R CB -0.559 29.825 30.300 0.140 0.000 0.865 6 R HN 0.428 nan 8.270 nan 0.000 0.437 7 N N -0.250 118.492 118.700 0.071 0.000 2.149 7 N HA -0.161 4.580 4.740 0.001 0.000 0.188 7 N C 1.535 176.969 175.510 -0.126 0.000 1.019 7 N CA 1.424 54.436 53.050 -0.063 0.000 0.857 7 N CB -0.389 37.968 38.487 -0.217 0.000 0.997 7 N HN 0.233 nan 8.380 nan 0.000 0.426 8 F N 0.665 120.671 119.950 0.093 0.000 2.416 8 F HA 0.141 4.669 4.527 0.001 0.000 0.296 8 F C 2.346 178.205 175.800 0.099 0.000 1.099 8 F CA 0.315 58.366 58.000 0.086 0.000 1.427 8 F CB 0.053 39.089 39.000 0.060 0.000 1.079 8 F HN -0.089 nan 8.300 nan 0.000 0.536 9 R N 0.613 121.263 120.500 0.250 0.000 2.090 9 R HA -0.034 4.306 4.340 0.001 0.000 0.228 9 R C 2.128 178.553 176.300 0.208 0.000 1.110 9 R CA 1.111 57.326 56.100 0.192 0.000 0.973 9 R CB -0.864 29.519 30.300 0.138 0.000 0.869 9 R HN 0.315 nan 8.270 nan 0.000 0.440 10 L N 0.356 121.718 121.223 0.233 0.000 2.141 10 L HA -0.115 4.226 4.340 0.001 0.000 0.209 10 L C 2.398 179.444 176.870 0.293 0.000 1.094 10 L CA 0.784 55.789 54.840 0.276 0.000 0.763 10 L CB -0.331 41.931 42.059 0.337 0.000 0.908 10 L HN 0.129 nan 8.230 nan 0.000 0.437 11 L N -0.519 120.827 121.223 0.206 0.000 2.083 11 L HA -0.207 4.134 4.340 0.001 0.000 0.209 11 L C 2.492 179.490 176.870 0.213 0.000 1.083 11 L CA 1.240 56.193 54.840 0.188 0.000 0.752 11 L CB -0.418 41.715 42.059 0.124 0.000 0.899 11 L HN 0.308 nan 8.230 nan 0.000 0.433 12 E N 0.021 120.346 120.200 0.208 0.000 2.051 12 E HA -0.232 4.119 4.350 0.001 0.000 0.192 12 E C 2.059 178.770 176.600 0.184 0.000 0.991 12 E CA 1.274 57.780 56.400 0.177 0.000 0.799 12 E CB -0.020 29.771 29.700 0.152 0.000 0.748 12 E HN 0.529 nan 8.360 nan 0.000 0.449 13 E N 0.510 120.826 120.200 0.193 0.000 2.150 13 E HA -0.173 4.178 4.350 0.001 0.000 0.193 13 E C 2.149 178.974 176.600 0.376 0.000 0.985 13 E CA 0.427 56.952 56.400 0.207 0.000 0.814 13 E CB -0.034 29.658 29.700 -0.013 0.000 0.752 13 E HN 0.104 nan 8.360 nan 0.000 0.466 14 L N 1.844 123.328 121.223 0.435 0.000 2.017 14 L HA -0.195 4.146 4.340 0.001 0.000 0.208 14 L C 2.032 179.061 176.870 0.264 0.000 1.073 14 L CA 1.851 56.989 54.840 0.497 0.000 0.745 14 L CB -0.286 42.026 42.059 0.423 0.000 0.894 14 L HN -0.004 nan 8.230 nan 0.000 0.432 15 E N -0.100 120.218 120.200 0.197 0.000 2.085 15 E HA -0.314 4.036 4.350 0.001 0.000 0.194 15 E C 2.181 178.839 176.600 0.098 0.000 0.994 15 E CA 1.635 58.110 56.400 0.125 0.000 0.801 15 E CB -0.253 29.516 29.700 0.114 0.000 0.743 15 E HN 0.555 nan 8.360 nan 0.000 0.453 16 K N 0.473 120.947 120.400 0.124 0.000 2.097 16 K HA -0.089 4.231 4.320 0.001 0.000 0.205 16 K C 2.143 178.748 176.600 0.009 0.000 1.050 16 K CA 1.270 57.610 56.287 0.089 0.000 0.938 16 K CB -0.179 32.403 32.500 0.137 0.000 0.718 16 K HN 0.125 nan 8.250 nan 0.000 0.442 17 G N 0.404 109.185 108.800 -0.031 0.000 2.448 17 G HA2 -0.172 3.788 3.960 0.001 0.000 0.218 17 G HA3 -0.172 3.788 3.960 0.001 0.000 0.218 17 G C 1.014 175.812 174.900 -0.170 0.000 1.135 17 G CA 0.307 45.192 45.100 -0.358 0.000 0.784 17 G HN 0.376 nan 8.290 nan 0.000 0.543 18 E N 0.180 120.359 120.200 -0.036 0.000 2.107 18 E HA 0.000 4.351 4.350 0.001 0.000 0.191 18 E C 0.967 177.553 176.600 -0.024 0.000 0.982 18 E CA 0.505 56.895 56.400 -0.016 0.000 0.809 18 E CB 0.121 29.834 29.700 0.021 0.000 0.756 18 E HN 0.397 nan 8.360 nan 0.000 0.459 25 S N -0.846 114.873 115.700 0.032 0.000 2.558 25 S HA 0.306 4.776 4.470 0.001 0.000 0.217 25 S C 1.149 175.782 174.600 0.055 0.000 0.975 25 S CA 0.501 58.726 58.200 0.043 0.000 0.912 25 S CB -1.063 62.166 63.200 0.048 0.000 0.776 25 S HN 1.543 nan 8.310 nan 0.000 0.526 26 C N -0.097 119.234 119.300 0.053 0.000 3.340 26 C HA 0.982 5.442 4.460 0.001 0.000 0.333 26 C C -0.580 174.439 174.990 0.048 0.000 1.464 26 C CA -0.316 58.742 59.018 0.067 0.000 1.337 26 C CB 1.167 28.962 27.740 0.092 0.000 1.740 26 C HN 0.702 nan 8.230 nan 0.000 0.450 27 S N -0.441 115.300 115.700 0.068 0.000 2.615 27 S HA 0.860 5.331 4.470 0.001 0.000 0.268 27 S C -1.416 173.247 174.600 0.105 0.000 1.146 27 S CA -0.271 57.923 58.200 -0.010 0.000 0.818 27 S CB 1.144 64.322 63.200 -0.037 0.000 1.111 27 S HN 2.485 nan 8.310 nan 0.000 0.465 28 Y N -1.561 118.784 120.300 0.075 0.000 2.641 28 Y HA 0.900 5.450 4.550 0.001 0.000 0.333 28 Y C -0.400 175.637 175.900 0.228 0.000 1.174 28 Y CA -0.366 57.812 58.100 0.131 0.000 1.057 28 Y CB 0.685 39.198 38.460 0.088 0.000 1.322 28 Y HN 1.485 nan 8.280 nan 0.000 0.457 29 G N 0.886 110.003 108.800 0.527 0.000 2.559 29 G HA2 0.490 4.450 3.960 0.001 0.000 0.291 29 G HA3 0.490 4.450 3.960 0.001 0.000 0.291 29 G C -2.032 172.986 174.900 0.196 0.000 1.424 29 G CA -1.337 43.991 45.100 0.379 0.000 0.786 29 G HN 0.840 nan 8.290 nan 0.000 0.485 30 L N 0.848 121.920 121.223 -0.253 0.000 2.456 30 L HA 0.358 4.699 4.340 0.001 0.000 0.272 30 L C 1.935 178.657 176.870 -0.247 0.000 1.189 30 L CA -0.017 54.495 54.840 -0.547 0.000 0.846 30 L CB 1.256 42.960 42.059 -0.593 0.000 1.111 30 L HN 0.783 nan 8.230 nan 0.000 0.475 31 A N 1.611 124.289 122.820 -0.237 0.000 1.968 31 A HA -0.080 4.240 4.320 0.001 0.000 0.217 31 A C 0.629 178.140 177.584 -0.123 0.000 1.169 31 A CA 0.989 52.954 52.037 -0.120 0.000 0.638 31 A CB -0.156 18.791 19.000 -0.088 0.000 0.812 31 A HN 0.752 nan 8.150 nan 0.000 0.446 32 D N -1.498 118.799 120.400 -0.171 0.000 2.505 32 D HA 0.334 4.974 4.640 0.001 0.000 0.250 32 D C 1.103 177.308 176.300 -0.158 0.000 1.164 32 D CA 0.364 54.282 54.000 -0.136 0.000 0.870 32 D CB 1.499 42.227 40.800 -0.120 0.000 1.160 32 D HN 0.084 nan 8.370 nan 0.000 0.549 33 S N 2.605 118.232 115.700 -0.122 0.000 2.440 33 S HA -0.215 4.256 4.470 0.001 0.000 0.238 33 S C 0.840 175.375 174.600 -0.108 0.000 1.010 33 S CA 1.128 59.258 58.200 -0.116 0.000 0.972 33 S CB -0.132 63.020 63.200 -0.079 0.000 0.774 33 S HN 0.541 nan 8.310 nan 0.000 0.501 34 D N 0.332 120.675 120.400 -0.096 0.000 2.424 34 D HA 0.169 4.810 4.640 0.001 0.000 0.220 34 D C -0.381 175.865 176.300 -0.091 0.000 1.150 34 D CA -0.490 53.461 54.000 -0.081 0.000 0.831 34 D CB -0.508 40.256 40.800 -0.059 0.000 0.981 34 D HN 0.319 nan 8.370 nan 0.000 0.500 35 D N 1.072 121.398 120.400 -0.124 0.000 2.435 35 D HA 0.069 4.710 4.640 0.001 0.000 0.230 35 D C 1.263 177.490 176.300 -0.122 0.000 1.215 35 D CA -0.326 53.599 54.000 -0.126 0.000 0.947 35 D CB 0.110 40.810 40.800 -0.166 0.000 1.048 35 D HN 0.110 nan 8.370 nan 0.000 0.512 36 I N 2.020 122.538 120.570 -0.087 0.000 2.423 36 I HA -0.274 3.897 4.170 0.001 0.000 0.254 36 I C 2.256 178.331 176.117 -0.071 0.000 1.151 36 I CA 1.464 62.718 61.300 -0.076 0.000 1.421 36 I CB -0.353 37.613 38.000 -0.057 0.000 1.079 36 I HN 0.479 nan 8.210 nan 0.000 0.431 37 T N -2.126 112.391 114.554 -0.063 0.000 3.085 37 T HA -0.001 4.350 4.350 0.001 0.000 0.263 37 T C 1.086 175.770 174.700 -0.026 0.000 1.127 37 T CA -0.061 62.016 62.100 -0.038 0.000 1.103 37 T CB -0.269 68.583 68.868 -0.027 0.000 0.921 37 T HN 0.335 nan 8.240 nan 0.000 0.510 38 M N 1.380 120.929 119.600 -0.085 0.000 2.249 38 M HA -0.204 4.276 4.480 0.001 0.000 0.198 38 M C 0.674 176.979 176.300 0.008 0.000 0.394 38 M CA 0.732 55.954 55.300 -0.129 0.000 0.427 38 M CB -2.214 30.399 32.600 0.023 0.000 1.307 38 M HN 0.332 nan 8.290 nan 0.000 0.924 39 T N -1.253 113.269 114.554 -0.053 0.000 2.901 39 T HA 0.053 4.404 4.350 0.001 0.000 0.252 39 T C 0.866 175.606 174.700 0.066 0.000 1.035 39 T CA 0.847 62.965 62.100 0.030 0.000 1.142 39 T CB 0.263 69.125 68.868 -0.010 0.000 0.869 39 T HN 0.410 nan 8.240 nan 0.000 0.442 40 K N 0.918 121.270 120.400 -0.080 0.000 2.211 40 K HA 0.357 4.678 4.320 0.001 0.000 0.275 40 K C -1.558 174.950 176.600 -0.154 0.000 1.024 40 K CA -0.374 55.893 56.287 -0.033 0.000 0.887 40 K CB 1.149 33.614 32.500 -0.058 0.000 1.084 40 K HN 0.190 nan 8.250 nan 0.000 0.463 41 W N 1.129 122.380 121.300 -0.082 0.000 2.781 41 W HA 0.350 5.010 4.660 0.000 0.000 0.345 41 W C -0.019 176.479 176.519 -0.034 0.000 1.085 41 W CA -0.692 56.625 57.345 -0.046 0.000 1.198 41 W CB 1.017 30.438 29.460 -0.066 0.000 1.423 41 W HN 0.368 nan 8.180 nan 0.000 0.532 42 N N 0.684 119.525 118.700 0.235 0.000 2.405 42 N HA 0.692 5.433 4.740 0.001 0.000 0.299 42 N C -0.274 175.348 175.510 0.187 0.000 1.075 42 N CA -0.374 52.760 53.050 0.140 0.000 0.884 42 N CB 1.928 40.465 38.487 0.082 0.000 1.194 42 N HN 0.607 nan 8.380 nan 0.000 0.491 43 G N -0.846 108.015 108.800 0.101 0.000 2.574 43 G HA2 0.653 4.614 3.960 0.001 0.000 0.299 43 G HA3 0.653 4.614 3.960 0.001 0.000 0.299 43 G C -1.049 173.881 174.900 0.050 0.000 1.298 43 G CA -0.541 44.623 45.100 0.106 0.000 0.952 43 G HN 0.493 nan 8.290 nan 0.000 0.477 44 T N -1.649 112.945 114.554 0.067 0.000 2.912 44 T HA 0.733 5.083 4.350 0.001 0.000 0.299 44 T C -0.821 173.925 174.700 0.076 0.000 1.052 44 T CA -0.629 61.508 62.100 0.061 0.000 0.996 44 T CB 1.613 70.513 68.868 0.054 0.000 1.070 44 T HN 0.439 nan 8.240 nan 0.000 0.465 45 I N 2.818 123.460 120.570 0.120 0.000 2.533 45 I HA 0.412 4.583 4.170 0.001 0.000 0.290 45 I C -0.997 175.235 176.117 0.192 0.000 1.056 45 I CA -1.257 60.133 61.300 0.150 0.000 1.057 45 I CB 2.174 40.278 38.000 0.173 0.000 1.240 45 I HN 0.572 nan 8.210 nan 0.000 0.423 46 L N 6.065 127.365 121.223 0.128 0.000 2.290 46 L HA 0.591 4.932 4.340 0.001 0.000 0.284 46 L C 0.695 177.656 176.870 0.152 0.000 1.078 46 L CA 0.252 55.152 54.840 0.101 0.000 0.815 46 L CB 1.002 43.094 42.059 0.054 0.000 1.162 46 L HN 0.677 nan 8.230 nan 0.000 0.435 47 G N 6.011 114.929 108.800 0.197 0.000 2.414 47 G HA2 0.237 4.198 3.960 0.001 0.000 0.236 47 G HA3 0.237 4.198 3.960 0.001 0.000 0.236 47 G C -2.459 172.535 174.900 0.157 0.000 1.293 47 G CA -0.635 44.627 45.100 0.269 0.000 0.869 47 G HN 0.653 nan 8.290 nan 0.000 0.556 48 P HA 0.196 nan 4.420 nan 0.000 0.272 48 P C -2.447 174.881 177.300 0.046 0.000 1.230 48 P CA -1.239 61.910 63.100 0.082 0.000 0.788 48 P CB 1.053 32.808 31.700 0.091 0.000 0.949 49 P HA 0.050 nan 4.420 nan 0.000 0.276 49 P C -0.177 176.992 177.300 -0.218 0.000 1.261 49 P CA 0.221 63.165 63.100 -0.260 0.000 0.800 49 P CB 0.026 31.424 31.700 -0.505 0.000 1.066 50 H N -2.546 116.555 119.070 0.053 0.000 2.839 50 H HA -0.102 4.454 4.556 0.001 0.000 0.298 50 H C 0.210 175.569 175.328 0.053 0.000 1.224 50 H CA 1.152 57.227 56.048 0.044 0.000 1.144 50 H CB -2.443 27.343 29.762 0.040 0.000 1.372 50 H HN 0.689 nan 8.280 nan 0.000 0.408 51 S N -2.021 113.751 115.700 0.120 0.000 2.643 51 S HA 0.357 4.828 4.470 0.001 0.000 0.270 51 S C 0.585 175.203 174.600 0.031 0.000 1.166 51 S CA -0.566 57.691 58.200 0.096 0.000 0.815 51 S CB 1.137 64.438 63.200 0.168 0.000 1.139 51 S HN 0.224 nan 8.310 nan 0.000 0.472 52 N N -0.169 118.486 118.700 -0.075 0.000 2.521 52 N HA 0.035 4.776 4.740 0.001 0.000 0.188 52 N C 0.325 175.725 175.510 -0.183 0.000 1.146 52 N CA 0.252 53.212 53.050 -0.151 0.000 0.893 52 N CB -0.182 38.171 38.487 -0.223 0.000 0.975 52 N HN 0.480 nan 8.380 nan 0.000 0.451 53 H N 0.215 119.345 119.070 0.100 0.000 2.622 53 H HA 0.087 4.643 4.556 0.001 0.000 0.269 53 H C 0.748 176.141 175.328 0.109 0.000 0.977 53 H CA 0.244 56.396 56.048 0.173 0.000 1.179 53 H CB -0.080 29.814 29.762 0.220 0.000 1.458 53 H HN 0.331 nan 8.280 nan 0.000 0.531 54 E N 2.124 122.409 120.200 0.142 0.000 2.502 54 E HA -0.067 4.284 4.350 0.001 0.000 0.261 54 E C 0.677 177.299 176.600 0.036 0.000 0.974 54 E CA 0.207 56.646 56.400 0.066 0.000 0.936 54 E CB -0.310 29.402 29.700 0.019 0.000 0.926 54 E HN 0.470 nan 8.360 nan 0.000 0.459 55 N N 0.079 118.788 118.700 0.016 0.000 2.778 55 N HA -0.179 4.561 4.740 0.001 0.000 0.249 55 N C -0.237 175.248 175.510 -0.042 0.000 1.069 55 N CA 1.524 54.567 53.050 -0.011 0.000 0.831 55 N CB -0.948 37.531 38.487 -0.015 0.000 1.142 55 N HN 0.735 nan 8.380 nan 0.000 0.573 56 R N 0.232 120.699 120.500 -0.055 0.000 2.540 56 R HA 0.561 4.902 4.340 0.001 0.000 0.287 56 R C 0.162 176.284 176.300 -0.297 0.000 0.980 56 R CA -0.635 55.339 56.100 -0.210 0.000 0.966 56 R CB 1.294 31.420 30.300 -0.290 0.000 1.106 56 R HN -0.031 nan 8.270 nan 0.000 0.480 57 I N 3.376 123.718 120.570 -0.380 0.000 2.389 57 I HA 0.251 4.422 4.170 0.001 0.000 0.288 57 I C -0.872 175.033 176.117 -0.353 0.000 0.999 57 I CA -0.762 60.387 61.300 -0.252 0.000 1.129 57 I CB 1.216 39.150 38.000 -0.110 0.000 1.288 57 I HN 0.525 nan 8.210 nan 0.000 0.444 58 Y N 3.557 123.918 120.300 0.101 0.000 2.331 58 Y HA 0.378 4.927 4.550 -0.000 0.000 0.338 58 Y C 0.752 176.699 175.900 0.079 0.000 0.992 58 Y CA -0.483 57.708 58.100 0.151 0.000 1.121 58 Y CB 1.742 40.384 38.460 0.303 0.000 1.184 58 Y HN 0.405 nan 8.280 nan 0.000 0.469 59 S N 4.180 120.006 115.700 0.211 0.000 2.541 59 S HA 0.768 5.239 4.470 0.001 0.000 0.283 59 S C -0.810 173.814 174.600 0.039 0.000 1.196 59 S CA -0.538 57.721 58.200 0.098 0.000 1.062 59 S CB 0.640 63.891 63.200 0.085 0.000 1.009 59 S HN 0.406 nan 8.310 nan 0.000 0.502 60 L N 1.242 122.426 121.223 -0.066 0.000 2.359 60 L HA 0.690 5.030 4.340 0.001 0.000 0.256 60 L C -0.172 176.650 176.870 -0.080 0.000 1.026 60 L CA -0.474 54.255 54.840 -0.186 0.000 0.828 60 L CB 1.956 43.749 42.059 -0.442 0.000 1.406 60 L HN 0.580 nan 8.230 nan 0.000 0.413 61 S N 0.665 116.315 115.700 -0.084 0.000 2.502 61 S HA 0.848 5.319 4.470 0.001 0.000 0.304 61 S C -1.037 173.528 174.600 -0.059 0.000 1.097 61 S CA -0.401 57.780 58.200 -0.031 0.000 1.045 61 S CB 0.569 63.760 63.200 -0.015 0.000 1.019 61 S HN 0.453 nan 8.310 nan 0.000 0.481 62 I N 3.482 124.043 120.570 -0.015 0.000 2.465 62 I HA 0.413 4.584 4.170 0.001 0.000 0.291 62 I C -0.886 175.223 176.117 -0.014 0.000 1.014 62 I CA -0.687 60.571 61.300 -0.070 0.000 1.093 62 I CB 2.050 39.966 38.000 -0.140 0.000 1.267 62 I HN 0.562 nan 8.210 nan 0.000 0.431 63 D N 6.082 126.432 120.400 -0.083 0.000 2.440 63 D HA 0.294 4.935 4.640 0.001 0.000 0.239 63 D C -1.294 174.915 176.300 -0.152 0.000 1.084 63 D CA -0.257 53.709 54.000 -0.057 0.000 0.843 63 D CB 1.687 42.454 40.800 -0.055 0.000 1.097 63 D HN 0.469 nan 8.370 nan 0.000 0.531 64 C N 4.079 123.281 119.300 -0.164 0.000 2.200 64 C HA 0.625 5.086 4.460 0.001 0.000 0.328 64 C C 1.232 176.163 174.990 -0.097 0.000 1.148 64 C CA -0.673 58.130 59.018 -0.359 0.000 1.624 64 C CB -0.017 27.281 27.740 -0.736 0.000 2.167 64 C HN 0.610 nan 8.230 nan 0.000 0.484 65 G N 3.913 112.691 108.800 -0.038 0.000 2.553 65 G HA2 0.326 4.287 3.960 0.001 0.000 0.278 65 G HA3 0.326 4.287 3.960 0.001 0.000 0.278 65 G C -1.376 173.564 174.900 0.066 0.000 1.349 65 G CA -0.576 44.532 45.100 0.013 0.000 1.037 65 G HN 0.406 nan 8.290 nan 0.000 0.508 66 P HA -0.120 nan 4.420 nan 0.000 0.217 66 P C 1.241 178.585 177.300 0.074 0.000 1.148 66 P CA 1.269 64.402 63.100 0.055 0.000 0.828 66 P CB 0.214 31.933 31.700 0.032 0.000 0.783 67 N N -2.739 116.004 118.700 0.073 0.000 2.230 67 N HA -0.008 4.733 4.740 0.001 0.000 0.202 67 N C -0.191 175.376 175.510 0.095 0.000 1.119 67 N CA -0.418 52.672 53.050 0.067 0.000 0.851 67 N CB -0.431 38.079 38.487 0.037 0.000 0.990 67 N HN 0.018 nan 8.380 nan 0.000 0.497 68 Y N 1.666 121.967 120.300 0.001 0.000 2.497 68 Y HA 0.229 4.780 4.550 0.001 0.000 0.334 68 Y C -1.636 174.306 175.900 0.069 0.000 1.199 68 Y CA -1.547 56.561 58.100 0.013 0.000 1.425 68 Y CB 1.029 39.476 38.460 -0.021 0.000 1.291 68 Y HN 0.132 nan 8.280 nan 0.000 0.562 69 P HA 0.047 nan 4.420 nan 0.000 0.261 69 P C -0.029 177.264 177.300 -0.012 0.000 1.352 69 P CA 0.447 63.118 63.100 -0.715 0.000 0.891 69 P CB 0.521 31.759 31.700 -0.771 0.000 1.383 70 D N 0.011 120.412 120.400 0.001 0.000 2.178 70 D HA -0.010 4.630 4.640 0.001 0.000 0.202 70 D C 0.522 176.908 176.300 0.143 0.000 0.974 70 D CA 1.119 55.161 54.000 0.070 0.000 0.841 70 D CB 0.156 40.973 40.800 0.027 0.000 0.953 70 D HN 0.158 nan 8.370 nan 0.000 0.478 71 S N 1.178 116.908 115.700 0.049 0.000 2.509 71 S HA 0.369 4.840 4.470 0.001 0.000 0.297 71 S C -2.384 172.009 174.600 -0.345 0.000 1.118 71 S CA -1.230 56.938 58.200 -0.054 0.000 1.074 71 S CB 2.622 65.801 63.200 -0.034 0.000 1.038 71 S HN 0.009 nan 8.310 nan 0.000 0.498 72 P HA 0.304 nan 4.420 nan 0.000 0.274 72 P C -2.696 174.232 177.300 -0.620 0.000 1.237 72 P CA -1.411 60.855 63.100 -1.391 0.000 0.793 72 P CB -0.317 30.743 31.700 -1.067 0.000 0.977 73 P HA 0.256 nan 4.420 nan 0.000 0.278 73 P C -0.595 176.536 177.300 -0.281 0.000 1.266 73 P CA -0.309 62.579 63.100 -0.354 0.000 0.807 73 P CB 0.738 32.179 31.700 -0.431 0.000 1.094 74 K N 0.507 120.787 120.400 -0.200 0.000 2.211 74 K HA 0.468 4.789 4.320 0.001 0.000 0.275 74 K C -0.673 175.842 176.600 -0.142 0.000 1.024 74 K CA -0.748 55.453 56.287 -0.144 0.000 0.887 74 K CB 1.380 33.818 32.500 -0.105 0.000 1.084 74 K HN 0.233 nan 8.250 nan 0.000 0.463 75 V N 2.503 122.339 119.914 -0.130 0.000 2.540 75 V HA 0.429 4.550 4.120 0.001 0.000 0.302 75 V C -0.291 175.732 176.094 -0.117 0.000 1.035 75 V CA -0.701 61.513 62.300 -0.144 0.000 0.873 75 V CB 2.057 33.779 31.823 -0.168 0.000 0.992 75 V HN 0.726 nan 8.190 nan 0.000 0.428 76 T N 4.652 119.134 114.554 -0.121 0.000 2.879 76 T HA 0.574 4.925 4.350 0.001 0.000 0.290 76 T C -0.626 174.038 174.700 -0.060 0.000 0.993 76 T CA -0.276 61.782 62.100 -0.071 0.000 0.975 76 T CB 1.014 69.847 68.868 -0.058 0.000 0.981 76 T HN 0.276 nan 8.240 nan 0.000 0.439 77 F N 2.794 122.701 119.950 -0.072 0.000 2.443 77 F HA 0.255 4.784 4.527 0.004 0.000 0.353 77 F C 1.360 177.277 175.800 0.196 0.000 1.101 77 F CA -0.556 57.490 58.000 0.077 0.000 1.226 77 F CB 0.622 39.727 39.000 0.176 0.000 1.140 77 F HN 0.466 nan 8.300 nan 0.000 0.557 78 I N 0.208 120.984 120.570 0.343 0.000 2.729 78 I HA -0.022 4.148 4.170 0.001 0.000 0.256 78 I C 0.975 177.311 176.117 0.364 0.000 1.115 78 I CA 0.646 62.127 61.300 0.301 0.000 1.446 78 I CB -1.006 37.089 38.000 0.159 0.000 1.176 78 I HN 0.291 nan 8.210 nan 0.000 0.446 79 S N 2.361 118.278 115.700 0.361 0.000 2.549 79 S HA 0.036 4.506 4.470 0.001 0.000 0.283 79 S C 0.406 175.171 174.600 0.275 0.000 1.320 79 S CA -0.079 58.304 58.200 0.305 0.000 1.058 79 S CB 0.573 64.011 63.200 0.398 0.000 0.882 79 S HN 0.156 nan 8.310 nan 0.000 0.498 80 K N 1.612 121.958 120.400 -0.091 0.000 2.326 80 K HA 0.385 4.706 4.320 0.001 0.000 0.275 80 K C -0.629 175.885 176.600 -0.143 0.000 1.018 80 K CA -0.130 55.809 56.287 -0.580 0.000 0.962 80 K CB 0.293 32.422 32.500 -0.618 0.000 0.953 80 K HN 0.450 nan 8.250 nan 0.000 0.475 81 I N 2.822 123.268 120.570 -0.207 0.000 2.827 81 I HA 0.230 4.401 4.170 0.001 0.000 0.298 81 I C -1.858 174.209 176.117 -0.084 0.000 1.235 81 I CA -0.599 60.618 61.300 -0.137 0.000 1.021 81 I CB 2.087 39.751 38.000 -0.560 0.000 1.259 81 I HN 0.623 nan 8.210 nan 0.000 0.427 82 N N 6.764 125.441 118.700 -0.037 0.000 2.699 82 N HA 0.525 5.265 4.740 0.001 0.000 0.232 82 N C -2.014 173.484 175.510 -0.020 0.000 1.027 82 N CA -0.221 52.820 53.050 -0.015 0.000 0.920 82 N CB 0.368 38.850 38.487 -0.008 0.000 1.148 82 N HN 0.603 nan 8.380 nan 0.000 0.509 83 L N 5.982 127.158 121.223 -0.079 0.000 2.505 83 L HA 0.578 4.919 4.340 0.001 0.000 0.266 83 L C -1.778 175.045 176.870 -0.078 0.000 0.954 83 L CA -1.565 53.216 54.840 -0.098 0.000 0.852 83 L CB 2.152 44.056 42.059 -0.259 0.000 1.282 83 L HN 0.236 nan 8.230 nan 0.000 0.403 84 P HA -0.206 nan 4.420 nan 0.000 0.217 84 P C 1.299 178.596 177.300 -0.005 0.000 1.151 84 P CA 1.995 65.094 63.100 -0.001 0.000 0.849 84 P CB -0.091 31.626 31.700 0.028 0.000 0.787 85 C N -1.994 117.297 119.300 -0.014 0.000 2.576 85 C HA 0.329 4.789 4.460 0.001 0.000 0.267 85 C C 0.963 175.896 174.990 -0.095 0.000 1.364 85 C CA -0.673 58.339 59.018 -0.010 0.000 1.723 85 C CB -1.641 26.117 27.740 0.029 0.000 1.778 85 C HN -0.079 nan 8.230 nan 0.000 0.572 86 V N 3.270 123.101 119.914 -0.137 0.000 2.370 86 V HA 0.285 4.405 4.120 0.001 0.000 0.283 86 V C 0.134 176.142 176.094 -0.144 0.000 1.023 86 V CA -0.307 61.886 62.300 -0.178 0.000 0.857 86 V CB 0.984 32.612 31.823 -0.324 0.000 0.985 86 V HN 0.509 nan 8.190 nan 0.000 0.443 87 N N 7.925 126.528 118.700 -0.161 0.000 2.411 87 N HA 0.036 4.776 4.740 0.001 0.000 0.265 87 N C -1.278 174.137 175.510 -0.159 0.000 1.266 87 N CA -0.981 51.988 53.050 -0.135 0.000 0.889 87 N CB 1.634 40.036 38.487 -0.141 0.000 1.069 87 N HN 0.381 nan 8.380 nan 0.000 0.476 88 P HA -0.036 nan 4.420 nan 0.000 0.230 88 P C 0.697 178.133 177.300 0.227 0.000 1.158 88 P CA 0.920 64.107 63.100 0.146 0.000 0.769 88 P CB 0.474 32.235 31.700 0.102 0.000 0.807 89 T N -0.697 113.895 114.554 0.064 0.000 3.004 89 T HA -0.020 4.331 4.350 0.001 0.000 0.243 89 T C 1.821 176.532 174.700 0.017 0.000 1.020 89 T CA 1.947 64.100 62.100 0.089 0.000 1.145 89 T CB -0.556 68.334 68.868 0.036 0.000 0.876 89 T HN 0.273 nan 8.240 nan 0.000 0.449 90 T N -1.187 113.267 114.554 -0.167 0.000 3.051 90 T HA 0.371 4.722 4.350 0.001 0.000 0.255 90 T C 1.903 176.281 174.700 -0.537 0.000 1.085 90 T CA 1.060 63.020 62.100 -0.234 0.000 1.109 90 T CB -0.054 68.723 68.868 -0.152 0.000 0.921 90 T HN 0.516 nan 8.240 nan 0.000 0.488 91 G N 1.412 109.570 108.800 -1.071 0.000 2.179 91 G HA2 -0.246 3.714 3.960 0.001 0.000 0.260 91 G HA3 -0.246 3.714 3.960 0.001 0.000 0.260 91 G C -0.191 174.452 174.900 -0.429 0.000 0.977 91 G CA 0.122 44.413 45.100 -1.347 0.000 0.641 91 G HN 0.678 nan 8.290 nan 0.000 0.533 92 E N 0.234 120.259 120.200 -0.291 0.000 2.384 92 E HA 0.397 4.748 4.350 0.001 0.000 0.266 92 E C 0.445 176.984 176.600 -0.102 0.000 1.012 92 E CA -0.386 55.929 56.400 -0.142 0.000 0.901 92 E CB 1.645 31.277 29.700 -0.114 0.000 0.967 92 E HN 0.123 nan 8.360 nan 0.000 0.435 93 V N 4.252 124.132 119.914 -0.057 0.000 2.508 93 V HA -0.036 4.085 4.120 0.001 0.000 0.281 93 V C 0.435 176.502 176.094 -0.045 0.000 1.041 93 V CA -0.118 62.142 62.300 -0.066 0.000 1.016 93 V CB 0.741 32.502 31.823 -0.103 0.000 0.984 93 V HN 0.644 nan 8.190 nan 0.000 0.478 94 Q N 2.227 122.013 119.800 -0.023 0.000 2.364 94 Q HA 0.072 4.413 4.340 0.001 0.000 0.267 94 Q C 1.595 177.641 176.000 0.077 0.000 0.999 94 Q CA 0.496 56.312 55.803 0.021 0.000 0.886 94 Q CB 0.786 29.541 28.738 0.028 0.000 1.243 94 Q HN 0.990 nan 8.270 nan 0.000 0.415 95 T N -1.353 113.234 114.554 0.055 0.000 2.822 95 T HA -0.222 4.129 4.350 0.001 0.000 0.270 95 T C 0.951 175.714 174.700 0.105 0.000 1.064 95 T CA 1.796 63.936 62.100 0.067 0.000 1.131 95 T CB -0.261 68.629 68.868 0.036 0.000 0.858 95 T HN 0.758 nan 8.240 nan 0.000 0.483 96 D N 0.080 120.547 120.400 0.112 0.000 2.348 96 D HA 0.022 4.663 4.640 0.001 0.000 0.216 96 D C 0.480 176.886 176.300 0.176 0.000 0.970 96 D CA -0.442 53.630 54.000 0.120 0.000 0.889 96 D CB -0.972 39.885 40.800 0.095 0.000 0.912 96 D HN 0.489 nan 8.370 nan 0.000 0.524 97 F N 2.629 122.610 119.950 0.052 0.000 2.608 97 F HA 0.041 4.569 4.527 0.002 0.000 0.380 97 F C 1.775 177.613 175.800 0.064 0.000 1.083 97 F CA -0.705 57.334 58.000 0.065 0.000 1.266 97 F CB 0.486 39.498 39.000 0.020 0.000 1.076 97 F HN 0.073 nan 8.300 nan 0.000 0.574 98 H N 1.467 120.219 119.070 -0.530 0.000 2.321 98 H HA -0.175 4.381 4.556 0.001 0.000 0.295 98 H C 1.597 176.791 175.328 -0.223 0.000 1.102 98 H CA 2.109 57.948 56.048 -0.348 0.000 1.266 98 H CB -1.005 28.540 29.762 -0.361 0.000 1.363 98 H HN 0.605 nan 8.280 nan 0.000 0.492 99 T N 1.194 115.112 114.554 -1.059 0.000 2.759 99 T HA -0.088 4.263 4.350 0.001 0.000 0.269 99 T C 2.089 176.919 174.700 0.216 0.000 1.042 99 T CA 1.582 63.469 62.100 -0.355 0.000 1.140 99 T CB -0.210 68.500 68.868 -0.265 0.000 0.864 99 T HN 0.276 nan 8.240 nan 0.000 0.455 100 L N 0.238 121.586 121.223 0.208 0.000 2.095 100 L HA 0.092 4.433 4.340 0.001 0.000 0.204 100 L C 2.878 179.878 176.870 0.217 0.000 1.080 100 L CA 0.962 55.954 54.840 0.255 0.000 0.759 100 L CB -0.507 41.658 42.059 0.176 0.000 0.914 100 L HN 0.122 nan 8.230 nan 0.000 0.439 101 R N 0.534 121.122 120.500 0.146 0.000 2.091 101 R HA -0.158 4.183 4.340 0.001 0.000 0.238 101 R C 0.370 176.756 176.300 0.143 0.000 1.136 101 R CA 1.796 57.968 56.100 0.121 0.000 0.959 101 R CB -0.007 30.347 30.300 0.089 0.000 0.856 101 R HN 0.320 nan 8.270 nan 0.000 0.437 102 D N -0.264 120.238 120.400 0.170 0.000 2.738 102 D HA -0.034 4.607 4.640 0.001 0.000 0.246 102 D C -0.512 175.932 176.300 0.239 0.000 1.270 102 D CA -0.214 53.887 54.000 0.168 0.000 0.833 102 D CB -0.476 40.413 40.800 0.147 0.000 1.040 102 D HN 0.283 nan 8.370 nan 0.000 0.487 103 W N 2.358 123.715 121.300 0.096 0.000 2.343 103 W HA 0.135 4.796 4.660 0.001 0.000 0.337 103 W C -0.046 176.338 176.519 -0.225 0.000 1.320 103 W CA 0.328 57.723 57.345 0.082 0.000 1.290 103 W CB 0.407 29.908 29.460 0.068 0.000 1.206 103 W HN -0.096 nan 8.180 nan 0.000 0.565 104 K N 5.492 125.059 120.400 -1.389 0.000 2.259 104 K HA 0.264 4.584 4.320 0.001 0.000 0.249 104 K C 0.783 176.676 176.600 -1.179 0.000 0.942 104 K CA -0.510 55.050 56.287 -1.211 0.000 0.816 104 K CB 1.302 32.902 32.500 -1.501 0.000 1.155 104 K HN 0.734 nan 8.250 nan 0.000 0.428 105 R N 0.659 120.815 120.500 -0.573 0.000 2.127 105 R HA -0.139 4.202 4.340 0.001 0.000 0.238 105 R C 2.027 178.099 176.300 -0.381 0.000 1.134 105 R CA 2.224 58.114 56.100 -0.350 0.000 0.975 105 R CB -0.314 29.872 30.300 -0.189 0.000 0.865 105 R HN 0.799 nan 8.270 nan 0.000 0.447 106 A N -0.089 122.471 122.820 -0.433 0.000 2.121 106 A HA -0.051 4.270 4.320 0.001 0.000 0.218 106 A C 0.394 177.855 177.584 -0.204 0.000 1.154 106 A CA 0.317 52.193 52.037 -0.270 0.000 0.679 106 A CB -0.300 18.573 19.000 -0.212 0.000 0.795 106 A HN 0.377 nan 8.150 nan 0.000 0.458 107 Y N 0.810 120.743 120.300 -0.611 0.000 2.480 107 Y HA 0.291 4.842 4.550 0.001 0.000 0.338 107 Y C 1.327 176.984 175.900 -0.406 0.000 1.220 107 Y CA 0.038 57.703 58.100 -0.724 0.000 1.430 107 Y CB 0.690 38.224 38.460 -1.544 0.000 1.311 107 Y HN 0.303 nan 8.280 nan 0.000 0.575 108 T N -1.729 112.841 114.554 0.027 0.000 2.858 108 T HA 0.309 4.660 4.350 0.001 0.000 0.285 108 T C 0.634 175.440 174.700 0.176 0.000 1.052 108 T CA -1.056 61.140 62.100 0.160 0.000 1.009 108 T CB 1.332 70.225 68.868 0.041 0.000 1.241 108 T HN 0.695 nan 8.240 nan 0.000 0.542 109 M N 0.237 119.811 119.600 -0.043 0.000 2.279 109 M HA -0.039 4.442 4.480 0.001 0.000 0.264 109 M C 2.356 178.542 176.300 -0.191 0.000 1.062 109 M CA 1.618 56.762 55.300 -0.260 0.000 1.099 109 M CB -0.435 31.681 32.600 -0.807 0.000 1.394 109 M HN 0.892 nan 8.290 nan 0.000 0.426 110 E N 0.046 120.170 120.200 -0.127 0.000 2.077 110 E HA -0.172 4.179 4.350 0.001 0.000 0.193 110 E C 1.620 178.231 176.600 0.018 0.000 0.989 110 E CA 1.796 58.218 56.400 0.036 0.000 0.800 110 E CB 0.114 29.880 29.700 0.110 0.000 0.746 110 E HN 0.415 nan 8.360 nan 0.000 0.452 111 T N 1.716 116.261 114.554 -0.014 0.000 2.684 111 T HA -0.200 4.151 4.350 0.001 0.000 0.267 111 T C 1.778 176.458 174.700 -0.032 0.000 1.036 111 T CA 1.314 63.366 62.100 -0.080 0.000 1.148 111 T CB -0.329 68.401 68.868 -0.230 0.000 0.863 111 T HN 0.111 nan 8.240 nan 0.000 0.436 112 L N 0.790 122.044 121.223 0.052 0.000 2.017 112 L HA 0.074 4.415 4.340 0.001 0.000 0.208 112 L C 2.206 179.115 176.870 0.065 0.000 1.073 112 L CA 1.512 56.419 54.840 0.111 0.000 0.745 112 L CB -0.796 41.354 42.059 0.151 0.000 0.894 112 L HN 0.265 nan 8.230 nan 0.000 0.432 113 L N -1.737 119.500 121.223 0.023 0.000 2.093 113 L HA -0.216 4.125 4.340 0.001 0.000 0.208 113 L C 2.392 179.295 176.870 0.055 0.000 1.085 113 L CA 0.574 55.426 54.840 0.021 0.000 0.755 113 L CB -0.546 41.536 42.059 0.039 0.000 0.904 113 L HN 0.275 nan 8.230 nan 0.000 0.435 114 L N -0.311 120.947 121.223 0.058 0.000 2.056 114 L HA -0.200 4.141 4.340 0.001 0.000 0.207 114 L C 2.132 179.057 176.870 0.091 0.000 1.078 114 L CA 1.693 56.571 54.840 0.063 0.000 0.749 114 L CB -0.860 41.224 42.059 0.042 0.000 0.901 114 L HN 0.191 nan 8.230 nan 0.000 0.433 115 D N -0.920 119.548 120.400 0.112 0.000 2.144 115 D HA -0.128 4.513 4.640 0.001 0.000 0.200 115 D C 2.406 178.917 176.300 0.351 0.000 0.978 115 D CA 0.936 55.065 54.000 0.214 0.000 0.833 115 D CB -0.023 40.872 40.800 0.158 0.000 0.961 115 D HN 0.230 nan 8.370 nan 0.000 0.470 116 L N 0.113 121.475 121.223 0.233 0.000 2.093 116 L HA -0.068 4.273 4.340 0.001 0.000 0.208 116 L C 2.565 179.484 176.870 0.082 0.000 1.085 116 L CA 0.749 55.648 54.840 0.098 0.000 0.755 116 L CB -0.181 41.866 42.059 -0.021 0.000 0.904 116 L HN -0.048 nan 8.230 nan 0.000 0.435 117 R N 0.113 120.663 120.500 0.083 0.000 2.075 117 R HA -0.143 4.197 4.340 0.001 0.000 0.232 117 R C 2.349 178.690 176.300 0.069 0.000 1.126 117 R CA 1.058 57.194 56.100 0.058 0.000 0.963 117 R CB 0.090 30.432 30.300 0.070 0.000 0.858 117 R HN 0.117 nan 8.270 nan 0.000 0.435 118 K N 0.581 121.045 120.400 0.107 0.000 2.057 118 K HA -0.186 4.135 4.320 0.001 0.000 0.207 118 K C 1.903 178.577 176.600 0.123 0.000 1.049 118 K CA 1.396 57.749 56.287 0.111 0.000 0.931 118 K CB -0.176 32.397 32.500 0.121 0.000 0.714 118 K HN 0.140 nan 8.250 nan 0.000 0.440 119 E N 0.888 121.193 120.200 0.177 0.000 2.153 119 E HA -0.087 4.263 4.350 0.001 0.000 0.194 119 E C 1.822 178.473 176.600 0.085 0.000 0.988 119 E CA 1.196 57.706 56.400 0.183 0.000 0.811 119 E CB -0.108 29.778 29.700 0.309 0.000 0.746 119 E HN 0.235 nan 8.360 nan 0.000 0.466 120 M N -0.847 118.757 119.600 0.007 0.000 2.460 120 M HA -0.041 4.439 4.480 0.001 0.000 0.263 120 M C 1.506 177.875 176.300 0.116 0.000 1.071 120 M CA 1.272 56.531 55.300 -0.069 0.000 1.096 120 M CB 0.136 32.529 32.600 -0.345 0.000 1.408 120 M HN 0.165 nan 8.290 nan 0.000 0.463 121 A N 0.019 122.901 122.820 0.105 0.000 2.423 121 A HA 0.136 4.457 4.320 0.001 0.000 0.246 121 A C 0.902 178.546 177.584 0.101 0.000 1.278 121 A CA -0.178 51.934 52.037 0.123 0.000 0.903 121 A CB -0.593 18.474 19.000 0.112 0.000 0.997 121 A HN 0.439 nan 8.150 nan 0.000 0.510 122 T N -1.769 112.840 114.554 0.091 0.000 2.919 122 T HA 0.267 4.617 4.350 0.001 0.000 0.302 122 T C -1.047 173.692 174.700 0.065 0.000 1.031 122 T CA -1.007 61.134 62.100 0.068 0.000 1.127 122 T CB 1.018 69.923 68.868 0.062 0.000 0.952 122 T HN 0.101 nan 8.240 nan 0.000 0.540 123 P HA -0.257 nan 4.420 nan 0.000 0.218 123 P C 1.505 178.829 177.300 0.039 0.000 1.154 123 P CA 1.937 65.062 63.100 0.041 0.000 0.872 123 P CB -0.274 31.443 31.700 0.027 0.000 0.790 124 A N -0.482 122.361 122.820 0.038 0.000 1.968 124 A HA -0.144 4.177 4.320 0.001 0.000 0.217 124 A C 2.118 179.728 177.584 0.043 0.000 1.169 124 A CA 1.670 53.728 52.037 0.034 0.000 0.638 124 A CB -1.437 17.582 19.000 0.031 0.000 0.812 124 A HN 0.270 nan 8.150 nan 0.000 0.446 125 N N -0.179 118.558 118.700 0.062 0.000 2.333 125 N HA -0.094 4.647 4.740 0.001 0.000 0.178 125 N C 1.631 177.203 175.510 0.103 0.000 1.018 125 N CA 0.971 54.072 53.050 0.085 0.000 0.882 125 N CB -0.115 38.434 38.487 0.103 0.000 0.984 125 N HN 0.645 nan 8.380 nan 0.000 0.434 126 K N 0.904 121.364 120.400 0.099 0.000 2.280 126 K HA -0.037 4.284 4.320 0.001 0.000 0.202 126 K C 1.751 178.358 176.600 0.011 0.000 1.047 126 K CA 1.273 57.616 56.287 0.092 0.000 0.942 126 K CB -0.145 32.417 32.500 0.103 0.000 0.739 126 K HN 0.058 nan 8.250 nan 0.000 0.457 127 K N 1.570 121.975 120.400 0.008 0.000 2.374 127 K HA 0.249 4.569 4.320 0.001 0.000 0.196 127 K C 0.667 177.248 176.600 -0.032 0.000 1.023 127 K CA 0.085 56.365 56.287 -0.012 0.000 1.103 127 K CB -0.358 32.144 32.500 0.002 0.000 0.848 127 K HN 0.138 nan 8.250 nan 0.000 0.528 128 L N 2.067 123.267 121.223 -0.038 0.000 2.455 128 L HA 0.227 4.568 4.340 0.001 0.000 0.272 128 L C 0.665 177.486 176.870 -0.081 0.000 1.174 128 L CA -0.545 54.270 54.840 -0.042 0.000 0.869 128 L CB 0.931 42.979 42.059 -0.018 0.000 1.130 128 L HN 0.324 nan 8.230 nan 0.000 0.474 129 R N 2.392 122.859 120.500 -0.055 0.000 2.543 129 R HA 0.148 4.489 4.340 0.001 0.000 0.277 129 R C -0.413 175.851 176.300 -0.060 0.000 1.074 129 R CA -0.453 55.612 56.100 -0.058 0.000 1.076 129 R CB 0.666 30.945 30.300 -0.036 0.000 0.993 129 R HN 0.490 nan 8.270 nan 0.000 0.459 130 Q N 2.251 122.014 119.800 -0.062 0.000 2.248 130 Q HA 0.398 4.739 4.340 0.001 0.000 0.263 130 Q C -2.121 173.868 176.000 -0.019 0.000 1.007 130 Q CA -2.163 53.623 55.803 -0.030 0.000 0.877 130 Q CB 1.033 29.767 28.738 -0.007 0.000 1.315 130 Q HN 0.407 nan 8.270 nan 0.000 0.454 131 P HA 0.056 nan 4.420 nan 0.000 0.271 131 P C -0.551 176.734 177.300 -0.026 0.000 1.233 131 P CA 0.030 63.108 63.100 -0.037 0.000 0.789 131 P CB 0.241 31.896 31.700 -0.074 0.000 0.951 132 K N 0.620 121.000 120.400 -0.033 0.000 2.436 132 K HA 0.410 4.731 4.320 0.001 0.000 0.275 132 K C 0.692 177.274 176.600 -0.030 0.000 0.999 132 K CA 0.249 56.519 56.287 -0.029 0.000 0.980 132 K CB -1.303 31.180 32.500 -0.028 0.000 0.919 132 K HN 0.704 nan 8.250 nan 0.000 0.484 133 E N 0.297 120.479 120.200 -0.031 0.000 2.558 133 E HA 0.389 4.740 4.350 0.001 0.000 0.255 133 E C 1.487 178.065 176.600 -0.038 0.000 0.968 133 E CA 0.779 57.155 56.400 -0.040 0.000 0.939 133 E CB -0.670 29.004 29.700 -0.043 0.000 0.921 133 E HN 2.248 nan 8.360 nan 0.000 0.477 134 G N 1.955 110.731 108.800 -0.041 0.000 2.213 134 G HA2 -0.229 3.732 3.960 0.001 0.000 0.236 134 G HA3 -0.229 3.732 3.960 0.001 0.000 0.236 134 G C 0.401 175.285 174.900 -0.026 0.000 0.991 134 G CA 0.215 45.297 45.100 -0.030 0.000 0.629 134 G HN 0.753 nan 8.290 nan 0.000 0.517 135 E N 1.490 121.666 120.200 -0.040 0.000 2.398 135 E HA 0.467 4.818 4.350 0.001 0.000 0.263 135 E C 0.667 177.223 176.600 -0.073 0.000 1.046 135 E CA 0.799 57.163 56.400 -0.060 0.000 0.908 135 E CB 0.666 30.313 29.700 -0.089 0.000 0.963 135 E HN 0.482 nan 8.360 nan 0.000 0.431 136 T N -0.959 113.552 114.554 -0.072 0.000 2.916 136 T HA 0.479 4.830 4.350 0.001 0.000 0.292 136 T C -0.217 174.433 174.700 -0.084 0.000 1.064 136 T CA -0.841 61.233 62.100 -0.043 0.000 1.011 136 T CB 0.609 69.503 68.868 0.043 0.000 1.152 136 T HN 0.154 nan 8.240 nan 0.000 0.510 137 F N 0.000 119.988 119.950 0.063 0.000 2.286 137 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 137 F CA 0.000 58.028 58.000 0.047 0.000 1.383 137 F CB 0.000 39.034 39.000 0.057 0.000 1.145 137 F HN 0.000 nan 8.300 nan 0.000 0.574