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 1xpz_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.378 175.328 0.084 0.000 0.993 3 H CA 0.000 56.070 56.048 0.036 0.000 1.023 3 H CB 0.000 29.767 29.762 0.008 0.000 1.292 4 H N 1.574 120.562 119.070 -0.136 0.000 2.948 4 H HA -0.041 4.515 4.556 -0.000 0.000 0.351 4 H C 0.386 175.574 175.328 -0.233 0.000 1.079 4 H CA 0.785 56.746 56.048 -0.146 0.000 1.407 4 H CB 0.515 30.153 29.762 -0.206 0.000 1.373 4 H HN 0.629 nan 8.280 nan 0.000 0.605 5 W N 3.509 124.633 121.300 -0.294 0.000 2.079 5 W HA 0.444 5.103 4.660 -0.001 0.000 0.354 5 W C -0.445 176.102 176.519 0.046 0.000 1.302 5 W CA -0.119 57.144 57.345 -0.137 0.000 1.281 5 W CB -0.333 28.898 29.460 -0.382 0.000 1.165 5 W HN 0.674 nan 8.180 nan 0.000 0.603 6 G N 0.450 109.446 108.800 0.327 0.000 2.588 6 G HA2 0.383 4.343 3.960 0.000 0.000 0.281 6 G HA3 0.383 4.343 3.960 0.000 0.000 0.281 6 G C -1.885 173.039 174.900 0.040 0.000 1.223 6 G CA -0.718 44.388 45.100 0.010 0.000 0.871 6 G HN 0.446 nan 8.290 nan 0.000 0.492 7 Y N 0.819 121.113 120.300 -0.010 0.000 2.682 7 Y HA 0.455 5.005 4.550 0.001 0.000 0.251 7 Y C 1.506 177.343 175.900 -0.105 0.000 1.172 7 Y CA -0.196 57.888 58.100 -0.028 0.000 1.186 7 Y CB 1.019 39.459 38.460 -0.034 0.000 1.216 7 Y HN 0.667 nan 8.280 nan 0.000 0.540 8 G N 0.028 108.835 108.800 0.012 0.000 2.588 8 G HA2 0.139 4.099 3.960 0.000 0.000 0.281 8 G HA3 0.139 4.099 3.960 0.000 0.000 0.281 8 G C 0.867 175.774 174.900 0.011 0.000 1.236 8 G CA -0.321 44.790 45.100 0.018 0.000 0.969 8 G HN 0.111 nan 8.290 nan 0.000 0.504 9 K N -0.997 119.392 120.400 -0.018 0.000 2.209 9 K HA -0.073 4.247 4.320 0.000 0.000 0.204 9 K C 1.714 178.176 176.600 -0.229 0.000 1.048 9 K CA 1.652 57.850 56.287 -0.148 0.000 0.940 9 K CB -0.268 32.082 32.500 -0.249 0.000 0.729 9 K HN 0.634 nan 8.250 nan 0.000 0.451 10 H N -1.334 117.763 119.070 0.046 0.000 2.652 10 H HA 0.213 4.769 4.556 0.000 0.000 0.274 10 H C 0.025 175.241 175.328 -0.188 0.000 1.021 10 H CA 0.552 56.539 56.048 -0.101 0.000 1.187 10 H CB 0.332 30.078 29.762 -0.027 0.000 1.505 10 H HN 0.363 nan 8.280 nan 0.000 0.530 11 N N -0.538 118.205 118.700 0.071 0.000 2.232 11 N HA 0.112 4.852 4.740 0.000 0.000 0.240 11 N C 0.621 176.268 175.510 0.230 0.000 1.307 11 N CA 0.167 53.260 53.050 0.070 0.000 0.859 11 N CB 0.021 38.371 38.487 -0.228 0.000 1.260 11 N HN 0.152 nan 8.380 nan 0.000 0.501 12 G N 1.223 110.112 108.800 0.148 0.000 2.535 12 G HA2 0.333 4.293 3.960 0.000 0.000 0.282 12 G HA3 0.333 4.293 3.960 0.000 0.000 0.282 12 G C -1.488 172.959 174.900 -0.755 0.000 1.350 12 G CA -1.251 43.769 45.100 -0.133 0.000 1.039 12 G HN -0.097 nan 8.290 nan 0.000 0.509 13 P HA -0.205 nan 4.420 nan 0.000 0.220 13 P C 1.776 178.601 177.300 -0.790 0.000 1.155 13 P CA 1.884 63.944 63.100 -1.735 0.000 0.880 13 P CB 0.145 31.201 31.700 -1.073 0.000 0.790 14 E N -1.697 118.209 120.200 -0.489 0.000 2.338 14 E HA -0.203 4.147 4.350 0.000 0.000 0.197 14 E C 1.355 177.799 176.600 -0.260 0.000 1.007 14 E CA 1.398 57.599 56.400 -0.331 0.000 0.849 14 E CB -1.196 28.277 29.700 -0.379 0.000 0.774 14 E HN 0.495 nan 8.360 nan 0.000 0.506 15 H N -1.483 117.560 119.070 -0.044 0.000 2.654 15 H HA 0.066 4.622 4.556 -0.000 0.000 0.264 15 H C 1.197 176.608 175.328 0.138 0.000 0.954 15 H CA 0.099 56.182 56.048 0.058 0.000 1.199 15 H CB -0.035 29.809 29.762 0.137 0.000 1.446 15 H HN 0.155 nan 8.280 nan 0.000 0.516 16 W N 2.094 123.463 121.300 0.114 0.000 2.305 16 W HA -0.204 4.456 4.660 -0.000 0.000 0.308 16 W C 2.546 179.127 176.519 0.103 0.000 1.226 16 W CA 1.680 59.087 57.345 0.103 0.000 1.253 16 W CB -1.368 28.090 29.460 -0.003 0.000 1.146 16 W HN 0.576 nan 8.180 nan 0.000 0.507 17 H N -0.718 118.530 119.070 0.297 0.000 2.460 17 H HA -0.093 4.463 4.556 -0.000 0.000 0.297 17 H C 1.828 177.231 175.328 0.125 0.000 1.103 17 H CA 2.032 58.188 56.048 0.181 0.000 1.292 17 H CB -0.747 29.074 29.762 0.099 0.000 1.376 17 H HN 0.073 nan 8.280 nan 0.000 0.531 18 K N -0.036 120.071 120.400 -0.488 0.000 2.097 18 K HA -0.104 4.216 4.320 0.000 0.000 0.205 18 K C 1.256 177.762 176.600 -0.158 0.000 1.050 18 K CA 1.444 57.553 56.287 -0.297 0.000 0.938 18 K CB 0.162 32.503 32.500 -0.265 0.000 0.718 18 K HN 0.453 nan 8.250 nan 0.000 0.442 19 D N -0.866 119.432 120.400 -0.170 0.000 2.301 19 D HA 0.032 4.672 4.640 0.000 0.000 0.206 19 D C -0.332 175.477 176.300 -0.819 0.000 0.979 19 D CA 0.706 54.420 54.000 -0.477 0.000 0.874 19 D CB 0.499 40.961 40.800 -0.564 0.000 0.968 19 D HN 0.028 nan 8.370 nan 0.000 0.510 20 F N 0.019 119.940 119.950 -0.048 0.000 2.686 20 F HA 0.300 4.827 4.527 0.000 0.000 0.365 20 F C -1.895 173.914 175.800 0.015 0.000 1.196 20 F CA -1.932 56.035 58.000 -0.054 0.000 1.198 20 F CB 1.919 40.834 39.000 -0.141 0.000 1.454 20 F HN -0.260 nan 8.300 nan 0.000 0.539 21 P HA -0.239 nan 4.420 nan 0.000 0.217 21 P C 1.978 179.354 177.300 0.127 0.000 1.148 21 P CA 1.183 64.359 63.100 0.126 0.000 0.834 21 P CB 0.317 32.058 31.700 0.068 0.000 0.783 22 I N -0.513 120.129 120.570 0.121 0.000 2.850 22 I HA -0.169 4.001 4.170 0.000 0.000 0.266 22 I C 1.861 178.037 176.117 0.098 0.000 1.257 22 I CA 0.577 61.932 61.300 0.091 0.000 1.465 22 I CB -0.979 37.063 38.000 0.072 0.000 1.091 22 I HN -0.150 nan 8.210 nan 0.000 0.467 23 A N -0.227 122.680 122.820 0.145 0.000 2.076 23 A HA -0.200 4.120 4.320 0.000 0.000 0.220 23 A C 2.028 179.674 177.584 0.103 0.000 1.160 23 A CA 1.456 53.585 52.037 0.153 0.000 0.653 23 A CB -0.511 18.643 19.000 0.256 0.000 0.801 23 A HN 0.508 nan 8.150 nan 0.000 0.455 24 K N -0.075 120.375 120.400 0.082 0.000 2.576 24 K HA 0.234 4.554 4.320 0.000 0.000 0.209 24 K C 0.917 177.536 176.600 0.030 0.000 1.049 24 K CA 0.083 56.388 56.287 0.030 0.000 1.140 24 K CB 0.548 33.046 32.500 -0.004 0.000 0.871 24 K HN 0.385 nan 8.250 nan 0.000 0.479 25 G N 0.986 109.814 108.800 0.046 0.000 2.570 25 G HA2 -0.049 3.911 3.960 0.000 0.000 0.276 25 G HA3 -0.049 3.911 3.960 0.000 0.000 0.276 25 G C 0.613 175.537 174.900 0.040 0.000 1.346 25 G CA -0.315 44.811 45.100 0.043 0.000 1.034 25 G HN 0.098 nan 8.290 nan 0.000 0.512 26 E N -0.429 119.797 120.200 0.044 0.000 2.299 26 E HA -0.032 4.318 4.350 0.000 0.000 0.193 26 E C 1.192 177.832 176.600 0.067 0.000 0.998 26 E CA 0.502 56.929 56.400 0.046 0.000 0.851 26 E CB 0.228 29.954 29.700 0.042 0.000 0.795 26 E HN 0.634 nan 8.360 nan 0.000 0.492 27 R N 0.874 121.425 120.500 0.084 0.000 2.701 27 R HA 0.291 4.631 4.340 0.000 0.000 0.281 27 R C -0.113 176.275 176.300 0.146 0.000 1.367 27 R CA -0.388 55.789 56.100 0.128 0.000 1.510 27 R CB 0.443 30.826 30.300 0.138 0.000 1.306 27 R HN -0.210 nan 8.270 nan 0.000 0.682 28 Q N 0.904 120.773 119.800 0.115 0.000 2.260 28 Q HA 0.406 4.746 4.340 0.000 0.000 0.242 28 Q C -0.393 175.676 176.000 0.115 0.000 0.932 28 Q CA -0.161 55.707 55.803 0.107 0.000 0.891 28 Q CB 2.125 30.905 28.738 0.069 0.000 1.222 28 Q HN 0.350 nan 8.270 nan 0.000 0.453 29 S N 1.975 117.730 115.700 0.092 0.000 2.599 29 S HA 0.657 5.127 4.470 0.000 0.000 0.294 29 S C -2.349 172.189 174.600 -0.103 0.000 1.094 29 S CA -1.118 57.063 58.200 -0.031 0.000 0.931 29 S CB 2.120 65.254 63.200 -0.110 0.000 1.093 29 S HN 0.453 nan 8.310 nan 0.000 0.488 30 P HA 0.520 nan 4.420 nan 0.000 0.282 30 P C -0.965 176.120 177.300 -0.359 0.000 1.287 30 P CA -0.430 62.282 63.100 -0.647 0.000 0.792 30 P CB 0.661 31.774 31.700 -0.978 0.000 1.163 31 V N -4.292 115.398 119.914 -0.374 0.000 3.160 31 V HA 0.587 4.707 4.120 0.000 0.000 0.310 31 V C -0.952 175.043 176.094 -0.164 0.000 1.181 31 V CA -1.052 61.099 62.300 -0.248 0.000 1.047 31 V CB 1.492 33.081 31.823 -0.390 0.000 1.068 31 V HN 0.449 nan 8.190 nan 0.000 0.441 32 D N 0.586 120.897 120.400 -0.148 0.000 2.210 32 D HA 0.492 5.132 4.640 0.000 0.000 0.249 32 D C -0.448 175.748 176.300 -0.173 0.000 1.078 32 D CA -0.309 53.622 54.000 -0.115 0.000 0.875 32 D CB 1.163 41.909 40.800 -0.091 0.000 1.175 32 D HN 0.665 nan 8.370 nan 0.000 0.440 33 I N 3.358 123.804 120.570 -0.207 0.000 2.287 33 I HA 0.133 4.303 4.170 0.000 0.000 0.290 33 I C 0.053 176.006 176.117 -0.274 0.000 1.069 33 I CA -0.569 60.523 61.300 -0.348 0.000 1.237 33 I CB 0.869 38.475 38.000 -0.656 0.000 1.418 33 I HN 0.326 nan 8.210 nan 0.000 0.481 34 D N 5.210 125.503 120.400 -0.177 0.000 2.336 34 D HA 0.030 4.670 4.640 0.000 0.000 0.249 34 D C 1.412 177.671 176.300 -0.068 0.000 1.213 34 D CA -0.056 53.901 54.000 -0.071 0.000 0.870 34 D CB 1.348 42.138 40.800 -0.017 0.000 1.076 34 D HN 0.628 nan 8.370 nan 0.000 0.483 35 T N 0.866 115.373 114.554 -0.078 0.000 3.072 35 T HA -0.104 4.246 4.350 0.000 0.000 0.266 35 T C 1.403 176.033 174.700 -0.117 0.000 1.127 35 T CA 0.803 62.865 62.100 -0.063 0.000 1.107 35 T CB -0.157 68.685 68.868 -0.043 0.000 0.910 35 T HN 0.454 nan 8.240 nan 0.000 0.513 36 H N 1.407 120.486 119.070 0.015 0.000 2.535 36 H HA 0.104 4.660 4.556 -0.000 0.000 0.273 36 H C 2.230 177.563 175.328 0.008 0.000 0.983 36 H CA 1.709 57.764 56.048 0.013 0.000 1.238 36 H CB 0.248 30.011 29.762 0.001 0.000 1.412 36 H HN 0.701 nan 8.280 nan 0.000 0.562 37 T N -2.905 111.705 114.554 0.093 0.000 3.004 37 T HA 0.431 4.781 4.350 0.000 0.000 0.266 37 T C 1.004 175.723 174.700 0.032 0.000 0.986 37 T CA 0.066 62.198 62.100 0.053 0.000 0.902 37 T CB 0.205 69.093 68.868 0.034 0.000 1.118 37 T HN 0.241 nan 8.240 nan 0.000 0.522 38 A N 1.774 124.611 122.820 0.028 0.000 2.498 38 A HA 0.456 4.776 4.320 0.000 0.000 0.239 38 A C 0.258 177.877 177.584 0.059 0.000 1.068 38 A CA -0.152 51.916 52.037 0.052 0.000 0.766 38 A CB 0.071 19.139 19.000 0.113 0.000 1.003 38 A HN 0.506 nan 8.150 nan 0.000 0.497 39 K N 2.182 122.618 120.400 0.060 0.000 2.265 39 K HA 0.320 4.640 4.320 0.000 0.000 0.267 39 K C -1.156 175.463 176.600 0.031 0.000 0.994 39 K CA -0.570 55.743 56.287 0.042 0.000 0.860 39 K CB 0.626 33.141 32.500 0.025 0.000 1.099 39 K HN 0.669 nan 8.250 nan 0.000 0.448 40 Y N 3.907 124.147 120.300 -0.100 0.000 2.569 40 Y HA 0.074 4.625 4.550 0.001 0.000 0.332 40 Y C -0.608 175.239 175.900 -0.089 0.000 1.120 40 Y CA -0.110 57.899 58.100 -0.152 0.000 1.416 40 Y CB 0.565 38.926 38.460 -0.164 0.000 1.210 40 Y HN 0.551 nan 8.280 nan 0.000 0.528 41 D N 9.350 129.359 120.400 -0.651 0.000 2.453 41 D HA 0.245 4.885 4.640 0.000 0.000 0.238 41 D C -2.044 173.772 176.300 -0.807 0.000 1.088 41 D CA -2.330 51.319 54.000 -0.585 0.000 0.854 41 D CB 1.769 42.425 40.800 -0.240 0.000 1.076 41 D HN 0.401 nan 8.370 nan 0.000 0.533 42 P HA -0.057 nan 4.420 nan 0.000 0.231 42 P C 0.788 177.965 177.300 -0.204 0.000 1.158 42 P CA 0.383 63.178 63.100 -0.509 0.000 0.763 42 P CB 0.476 32.009 31.700 -0.278 0.000 0.805 43 S N -0.367 115.221 115.700 -0.187 0.000 2.496 43 S HA 0.075 4.545 4.470 0.000 0.000 0.224 43 S C 1.065 175.637 174.600 -0.047 0.000 0.996 43 S CA -0.020 58.127 58.200 -0.088 0.000 0.927 43 S CB -0.476 62.681 63.200 -0.071 0.000 0.774 43 S HN 0.176 nan 8.310 nan 0.000 0.524 44 L N 2.773 123.961 121.223 -0.059 0.000 2.462 44 L HA 0.113 4.453 4.340 0.000 0.000 0.272 44 L C 0.347 177.250 176.870 0.055 0.000 1.166 44 L CA 0.140 54.994 54.840 0.023 0.000 0.880 44 L CB 0.301 42.370 42.059 0.017 0.000 1.142 44 L HN 0.078 nan 8.230 nan 0.000 0.473 45 K N 4.306 124.759 120.400 0.088 0.000 2.098 45 K HA 0.387 4.707 4.320 0.000 0.000 0.257 45 K C -2.285 174.396 176.600 0.136 0.000 0.999 45 K CA -1.711 54.621 56.287 0.076 0.000 0.924 45 K CB 0.362 32.886 32.500 0.040 0.000 1.028 45 K HN 0.274 nan 8.250 nan 0.000 0.466 46 P HA 0.029 nan 4.420 nan 0.000 0.272 46 P C -0.562 176.784 177.300 0.076 0.000 1.223 46 P CA -0.130 63.039 63.100 0.115 0.000 0.784 46 P CB 0.468 32.197 31.700 0.047 0.000 0.923 47 L N 1.304 122.568 121.223 0.069 0.000 2.426 47 L HA 0.201 4.541 4.340 0.000 0.000 0.271 47 L C 0.788 177.593 176.870 -0.107 0.000 1.169 47 L CA 0.374 55.159 54.840 -0.092 0.000 0.836 47 L CB 0.565 42.524 42.059 -0.165 0.000 1.112 47 L HN 0.355 nan 8.230 nan 0.000 0.465 48 S N 2.792 118.402 115.700 -0.151 0.000 2.667 48 S HA 0.484 4.954 4.470 0.000 0.000 0.304 48 S C -0.753 173.718 174.600 -0.215 0.000 1.135 48 S CA -0.646 57.466 58.200 -0.146 0.000 1.125 48 S CB 0.647 63.783 63.200 -0.106 0.000 0.996 48 S HN 0.272 nan 8.310 nan 0.000 0.474 49 V N 4.763 124.514 119.914 -0.271 0.000 2.370 49 V HA 0.508 4.628 4.120 0.000 0.000 0.283 49 V C -0.090 175.768 176.094 -0.393 0.000 1.023 49 V CA -0.605 61.421 62.300 -0.457 0.000 0.857 49 V CB 1.619 33.064 31.823 -0.630 0.000 0.985 49 V HN 0.840 nan 8.190 nan 0.000 0.443 50 S N 4.858 120.365 115.700 -0.321 0.000 2.406 50 S HA 0.441 4.911 4.470 0.000 0.000 0.224 50 S C -0.387 174.253 174.600 0.067 0.000 1.426 50 S CA -0.377 57.752 58.200 -0.118 0.000 1.179 50 S CB 0.145 63.317 63.200 -0.047 0.000 1.042 50 S HN 0.657 nan 8.310 nan 0.000 0.479 51 Y N 1.618 121.910 120.300 -0.014 0.000 2.555 51 Y HA 0.123 4.673 4.550 -0.001 0.000 0.259 51 Y C 1.802 177.710 175.900 0.013 0.000 1.179 51 Y CA -1.442 56.656 58.100 -0.004 0.000 1.230 51 Y CB -0.275 38.179 38.460 -0.010 0.000 1.146 51 Y HN 0.572 nan 8.280 nan 0.000 0.526 52 D N -0.519 119.970 120.400 0.148 0.000 2.264 52 D HA -0.181 4.459 4.640 0.000 0.000 0.208 52 D C 1.025 177.377 176.300 0.086 0.000 0.966 52 D CA 0.913 54.967 54.000 0.091 0.000 0.864 52 D CB 0.153 40.984 40.800 0.051 0.000 0.933 52 D HN 0.236 nan 8.370 nan 0.000 0.499 53 Q N 0.116 119.976 119.800 0.100 0.000 2.204 53 Q HA 0.399 4.739 4.340 0.000 0.000 0.209 53 Q C -0.274 175.796 176.000 0.117 0.000 0.861 53 Q CA -0.238 55.619 55.803 0.090 0.000 0.971 53 Q CB 0.780 29.561 28.738 0.073 0.000 1.095 53 Q HN 0.351 nan 8.270 nan 0.000 0.486 54 A N 0.252 123.157 122.820 0.141 0.000 2.520 54 A HA 0.282 4.602 4.320 0.000 0.000 0.245 54 A C -0.110 177.634 177.584 0.268 0.000 1.072 54 A CA 0.390 52.545 52.037 0.198 0.000 0.761 54 A CB 0.215 19.310 19.000 0.159 0.000 1.004 54 A HN 0.180 nan 8.150 nan 0.000 0.499 55 T N 2.867 117.628 114.554 0.346 0.000 3.060 55 T HA 0.397 4.747 4.350 0.000 0.000 0.367 55 T C 0.273 175.041 174.700 0.113 0.000 1.229 55 T CA -0.062 62.162 62.100 0.207 0.000 1.104 55 T CB 0.223 69.171 68.868 0.134 0.000 1.083 55 T HN 0.912 nan 8.240 nan 0.000 0.524 56 S N 3.100 118.734 115.700 -0.110 0.000 2.576 56 S HA 0.457 4.927 4.470 0.000 0.000 0.276 56 S C 0.937 175.390 174.600 -0.245 0.000 1.339 56 S CA -0.756 57.095 58.200 -0.583 0.000 1.039 56 S CB 0.846 63.781 63.200 -0.442 0.000 0.902 56 S HN 0.559 nan 8.310 nan 0.000 0.516 57 L N 1.056 122.132 121.223 -0.245 0.000 2.519 57 L HA 0.401 4.741 4.340 0.000 0.000 0.194 57 L C 1.023 177.864 176.870 -0.048 0.000 1.072 57 L CA -0.083 54.697 54.840 -0.101 0.000 0.845 57 L CB -0.056 41.959 42.059 -0.073 0.000 1.138 57 L HN 0.878 nan 8.230 nan 0.000 0.487 58 R N -0.419 120.040 120.500 -0.068 0.000 2.747 58 R HA 0.586 4.926 4.340 0.000 0.000 0.272 58 R C -1.547 174.683 176.300 -0.118 0.000 1.032 58 R CA -0.743 55.344 56.100 -0.021 0.000 0.896 58 R CB 1.948 32.225 30.300 -0.039 0.000 1.253 58 R HN -0.034 nan 8.270 nan 0.000 0.461 59 I N 1.521 121.994 120.570 -0.160 0.000 2.509 59 I HA 0.605 4.775 4.170 0.000 0.000 0.293 59 I C -1.734 174.284 176.117 -0.166 0.000 1.020 59 I CA -1.381 59.747 61.300 -0.287 0.000 1.088 59 I CB 1.961 39.608 38.000 -0.589 0.000 1.267 59 I HN 0.696 nan 8.210 nan 0.000 0.430 60 L N 7.523 128.680 121.223 -0.110 0.000 2.434 60 L HA 0.562 4.902 4.340 0.000 0.000 0.260 60 L C -1.588 175.279 176.870 -0.005 0.000 0.983 60 L CA -0.377 54.425 54.840 -0.063 0.000 0.820 60 L CB 1.969 43.993 42.059 -0.060 0.000 1.361 60 L HN 0.620 nan 8.230 nan 0.000 0.410 61 N N 2.615 121.308 118.700 -0.010 0.000 2.485 61 N HA 0.217 4.957 4.740 0.000 0.000 0.243 61 N C -0.399 175.095 175.510 -0.026 0.000 0.987 61 N CA -0.260 52.806 53.050 0.026 0.000 0.940 61 N CB 0.692 39.184 38.487 0.010 0.000 1.122 61 N HN 0.805 nan 8.380 nan 0.000 0.509 62 N N 3.250 121.924 118.700 -0.044 0.000 2.270 62 N HA 0.121 4.861 4.740 0.000 0.000 0.198 62 N C 0.968 176.283 175.510 -0.324 0.000 1.117 62 N CA 0.470 53.431 53.050 -0.149 0.000 0.845 62 N CB -0.007 38.408 38.487 -0.119 0.000 0.980 62 N HN 0.669 nan 8.380 nan 0.000 0.486 63 G N 0.186 108.882 108.800 -0.173 0.000 2.195 63 G HA2 -0.284 3.676 3.960 0.000 0.000 0.246 63 G HA3 -0.284 3.676 3.960 0.000 0.000 0.246 63 G C 0.567 175.491 174.900 0.040 0.000 0.984 63 G CA 0.514 45.532 45.100 -0.137 0.000 0.633 63 G HN 0.546 nan 8.290 nan 0.000 0.525 64 H N -0.331 118.861 119.070 0.204 0.000 3.017 64 H HA 0.683 5.239 4.556 -0.000 0.000 0.255 64 H C 1.305 176.769 175.328 0.227 0.000 0.990 64 H CA 1.397 57.643 56.048 0.330 0.000 1.205 64 H CB 0.836 30.784 29.762 0.310 0.000 1.460 64 H HN 1.347 nan 8.280 nan 0.000 0.478 65 A N 0.524 123.473 122.820 0.214 0.000 2.462 65 A HA 0.416 4.736 4.320 0.000 0.000 0.299 65 A C -1.824 175.872 177.584 0.187 0.000 1.047 65 A CA -0.688 51.422 52.037 0.122 0.000 0.581 65 A CB -0.125 18.843 19.000 -0.053 0.000 1.466 65 A HN 0.092 nan 8.150 nan 0.000 0.616 66 F N 0.793 120.845 119.950 0.171 0.000 2.495 66 F HA 0.800 5.327 4.527 -0.001 0.000 0.327 66 F C -0.380 175.432 175.800 0.020 0.000 1.103 66 F CA -0.975 57.039 58.000 0.023 0.000 0.949 66 F CB 1.480 40.432 39.000 -0.080 0.000 1.142 66 F HN 0.468 nan 8.300 nan 0.000 0.457 67 N N 2.473 121.217 118.700 0.074 0.000 2.269 67 N HA 0.517 5.257 4.740 0.000 0.000 0.304 67 N C -1.715 173.677 175.510 -0.197 0.000 1.072 67 N CA -0.820 52.195 53.050 -0.060 0.000 0.802 67 N CB 2.991 41.452 38.487 -0.043 0.000 1.348 67 N HN 0.444 nan 8.380 nan 0.000 0.484 68 V N 1.717 121.357 119.914 -0.458 0.000 2.347 68 V HA 0.206 4.326 4.120 0.000 0.000 0.280 68 V C 0.127 175.997 176.094 -0.374 0.000 1.021 68 V CA -0.531 61.409 62.300 -0.599 0.000 0.847 68 V CB 1.073 32.206 31.823 -1.150 0.000 0.990 68 V HN 0.593 nan 8.190 nan 0.000 0.444 69 E N 3.890 123.929 120.200 -0.268 0.000 2.242 69 E HA 0.585 4.935 4.350 0.000 0.000 0.275 69 E C -1.337 175.140 176.600 -0.205 0.000 1.002 69 E CA -0.365 55.970 56.400 -0.108 0.000 0.841 69 E CB 1.768 31.420 29.700 -0.081 0.000 1.109 69 E HN 0.474 nan 8.360 nan 0.000 0.394 70 F N 0.454 120.392 119.950 -0.020 0.000 2.575 70 F HA 0.169 4.696 4.527 -0.000 0.000 0.330 70 F C 0.443 176.267 175.800 0.040 0.000 1.056 70 F CA -0.977 57.037 58.000 0.023 0.000 0.964 70 F CB 1.135 40.149 39.000 0.024 0.000 1.258 70 F HN 0.265 nan 8.300 nan 0.000 0.484 71 D N 1.801 122.341 120.400 0.232 0.000 2.374 71 D HA 0.054 4.694 4.640 0.000 0.000 0.240 71 D C -0.065 176.353 176.300 0.198 0.000 1.229 71 D CA 0.008 54.108 54.000 0.166 0.000 0.895 71 D CB 0.466 41.338 40.800 0.120 0.000 1.046 71 D HN 0.575 nan 8.370 nan 0.000 0.498 72 D N 1.413 121.946 120.400 0.221 0.000 2.427 72 D HA -0.086 4.554 4.640 0.000 0.000 0.224 72 D C 1.275 177.733 176.300 0.264 0.000 1.157 72 D CA -0.148 54.009 54.000 0.261 0.000 0.828 72 D CB 0.010 41.077 40.800 0.444 0.000 0.974 72 D HN 0.250 nan 8.370 nan 0.000 0.498 73 S N -0.102 115.711 115.700 0.189 0.000 2.348 73 S HA -0.165 4.305 4.470 0.000 0.000 0.221 73 S C 1.036 175.717 174.600 0.134 0.000 1.033 73 S CA 0.575 58.872 58.200 0.160 0.000 1.010 73 S CB -0.420 62.846 63.200 0.111 0.000 0.891 73 S HN 0.308 nan 8.310 nan 0.000 0.442 74 Q N 0.689 120.550 119.800 0.102 0.000 2.204 74 Q HA 0.378 4.718 4.340 0.000 0.000 0.254 74 Q C -1.139 174.889 176.000 0.047 0.000 0.981 74 Q CA -0.565 55.280 55.803 0.070 0.000 0.897 74 Q CB 0.835 29.608 28.738 0.058 0.000 1.273 74 Q HN 0.231 nan 8.270 nan 0.000 0.464 75 D N 0.826 121.238 120.400 0.020 0.000 2.848 75 D HA -0.003 4.637 4.640 0.000 0.000 0.232 75 D C 0.105 176.410 176.300 0.009 0.000 1.107 75 D CA 0.451 54.444 54.000 -0.012 0.000 1.020 75 D CB 0.080 40.866 40.800 -0.023 0.000 1.148 75 D HN 0.298 nan 8.370 nan 0.000 0.453 76 K N 0.235 120.654 120.400 0.032 0.000 2.088 76 K HA 0.211 4.531 4.320 0.000 0.000 0.201 76 K C 0.777 177.418 176.600 0.067 0.000 1.054 76 K CA 0.036 56.356 56.287 0.056 0.000 1.025 76 K CB -0.191 32.358 32.500 0.081 0.000 1.258 76 K HN 0.111 nan 8.250 nan 0.000 0.456 77 A N 2.305 125.178 122.820 0.087 0.000 2.476 77 A HA 0.299 4.619 4.320 0.000 0.000 0.275 77 A C -0.030 177.649 177.584 0.158 0.000 1.133 77 A CA -0.307 51.824 52.037 0.156 0.000 0.797 77 A CB -0.788 18.228 19.000 0.027 0.000 1.081 77 A HN 0.317 nan 8.150 nan 0.000 0.510 78 V N 1.335 121.347 119.914 0.163 0.000 3.001 78 V HA 0.880 5.000 4.120 0.000 0.000 0.314 78 V C -0.740 175.385 176.094 0.051 0.000 1.099 78 V CA -1.130 61.228 62.300 0.098 0.000 0.989 78 V CB 1.716 33.538 31.823 -0.001 0.000 1.040 78 V HN 0.905 nan 8.190 nan 0.000 0.434 79 L N 3.137 124.351 121.223 -0.014 0.000 2.365 79 L HA 0.922 5.262 4.340 0.000 0.000 0.273 79 L C -0.383 176.402 176.870 -0.142 0.000 1.000 79 L CA -0.014 54.703 54.840 -0.204 0.000 0.819 79 L CB 1.533 43.263 42.059 -0.548 0.000 1.284 79 L HN 1.125 nan 8.230 nan 0.000 0.418 80 K N 2.877 123.178 120.400 -0.166 0.000 2.507 80 K HA 0.934 5.254 4.320 0.000 0.000 0.284 80 K C -0.096 176.424 176.600 -0.135 0.000 1.038 80 K CA -0.595 55.629 56.287 -0.105 0.000 0.903 80 K CB 0.738 33.205 32.500 -0.054 0.000 1.531 80 K HN 1.078 nan 8.250 nan 0.000 0.430 81 G N -0.471 108.276 108.800 -0.089 0.000 2.593 81 G HA2 0.163 4.123 3.960 0.000 0.000 0.237 81 G HA3 0.163 4.123 3.960 0.000 0.000 0.237 81 G C 0.623 175.462 174.900 -0.102 0.000 1.312 81 G CA 0.460 45.515 45.100 -0.075 0.000 0.896 81 G HN 1.885 nan 8.290 nan 0.000 0.574 82 G N -0.664 108.102 108.800 -0.056 0.000 2.596 82 G HA2 -0.044 3.916 3.960 0.000 0.000 0.295 82 G HA3 -0.044 3.916 3.960 0.000 0.000 0.295 82 G C -0.379 174.522 174.900 0.002 0.000 1.240 82 G CA 1.699 46.775 45.100 -0.041 0.000 0.985 82 G HN 1.592 nan 8.290 nan 0.000 0.555 83 P HA 0.268 nan 4.420 nan 0.000 0.255 83 P C 0.628 177.899 177.300 -0.047 0.000 1.248 83 P CA 0.195 63.294 63.100 -0.001 0.000 0.807 83 P CB 0.014 31.733 31.700 0.031 0.000 1.150 84 L N 0.311 121.473 121.223 -0.102 0.000 2.399 84 L HA 0.401 4.741 4.340 0.000 0.000 0.266 84 L C 0.362 177.242 176.870 0.017 0.000 1.114 84 L CA -0.360 54.436 54.840 -0.074 0.000 0.804 84 L CB 0.494 42.426 42.059 -0.212 0.000 1.146 84 L HN -0.229 nan 8.230 nan 0.000 0.451 85 D N 1.620 122.074 120.400 0.090 0.000 2.391 85 D HA 0.549 5.189 4.640 0.000 0.000 0.245 85 D C 0.268 176.615 176.300 0.079 0.000 1.069 85 D CA 0.328 54.363 54.000 0.059 0.000 0.831 85 D CB 2.043 42.865 40.800 0.036 0.000 1.204 85 D HN 0.766 nan 8.370 nan 0.000 0.503 86 G N 1.755 110.570 108.800 0.025 0.000 2.728 86 G HA2 -0.102 3.858 3.960 0.000 0.000 0.294 86 G HA3 -0.102 3.858 3.960 0.000 0.000 0.294 86 G C -0.085 174.825 174.900 0.017 0.000 1.342 86 G CA -0.367 44.716 45.100 -0.028 0.000 0.866 86 G HN 0.638 nan 8.290 nan 0.000 0.534 87 T N -2.055 112.449 114.554 -0.083 0.000 2.902 87 T HA 0.700 5.050 4.350 0.000 0.000 0.283 87 T C -0.813 173.785 174.700 -0.170 0.000 1.009 87 T CA -0.510 61.559 62.100 -0.051 0.000 1.051 87 T CB 1.880 70.689 68.868 -0.098 0.000 0.999 87 T HN 0.926 nan 8.240 nan 0.000 0.474 88 Y N 0.564 120.753 120.300 -0.186 0.000 2.361 88 Y HA 0.505 5.055 4.550 0.001 0.000 0.337 88 Y C 0.696 176.470 175.900 -0.210 0.000 0.965 88 Y CA -1.160 56.816 58.100 -0.206 0.000 1.091 88 Y CB 1.858 40.237 38.460 -0.135 0.000 1.182 88 Y HN 0.553 nan 8.280 nan 0.000 0.450 89 R N 2.528 122.806 120.500 -0.369 0.000 2.349 89 R HA 0.391 4.731 4.340 0.000 0.000 0.299 89 R C -0.908 175.301 176.300 -0.152 0.000 1.027 89 R CA -1.103 54.787 56.100 -0.349 0.000 0.958 89 R CB 1.178 31.049 30.300 -0.715 0.000 1.047 89 R HN 0.537 nan 8.270 nan 0.000 0.468 90 L N 4.116 125.310 121.223 -0.048 0.000 2.410 90 L HA 0.101 4.441 4.340 0.000 0.000 0.273 90 L C 0.510 177.312 176.870 -0.115 0.000 1.144 90 L CA 0.810 55.478 54.840 -0.288 0.000 0.863 90 L CB 0.525 42.295 42.059 -0.482 0.000 1.140 90 L HN 0.795 nan 8.230 nan 0.000 0.463 91 I N 2.515 123.072 120.570 -0.022 0.000 3.718 91 I HA 0.180 4.350 4.170 0.000 0.000 0.297 91 I C -0.250 175.951 176.117 0.141 0.000 1.220 91 I CA 0.110 61.499 61.300 0.147 0.000 1.381 91 I CB 0.272 38.402 38.000 0.216 0.000 1.238 91 I HN 0.919 nan 8.210 nan 0.000 0.448 92 Q N 0.274 120.119 119.800 0.074 0.000 2.829 92 Q HA 0.362 4.702 4.340 0.000 0.000 0.296 92 Q C -1.350 174.750 176.000 0.167 0.000 0.893 92 Q CA -0.830 55.073 55.803 0.167 0.000 0.772 92 Q CB 1.266 30.048 28.738 0.072 0.000 1.489 92 Q HN 0.125 nan 8.270 nan 0.000 0.420 93 F N -1.223 118.809 119.950 0.137 0.000 2.626 93 F HA 0.931 5.458 4.527 0.001 0.000 0.311 93 F C -1.091 174.697 175.800 -0.021 0.000 1.088 93 F CA -0.554 57.432 58.000 -0.024 0.000 0.949 93 F CB 1.940 40.878 39.000 -0.103 0.000 1.322 93 F HN 0.910 nan 8.300 nan 0.000 0.461 94 H N -0.541 118.593 119.070 0.107 0.000 2.948 94 H HA 0.629 5.185 4.556 0.000 0.000 0.315 94 H C -2.282 172.853 175.328 -0.322 0.000 1.360 94 H CA -1.099 54.870 56.048 -0.132 0.000 1.125 94 H CB 1.687 31.372 29.762 -0.127 0.000 1.844 94 H HN 0.653 nan 8.280 nan 0.000 0.529 95 F N -0.247 119.572 119.950 -0.217 0.000 2.618 95 F HA 0.525 5.051 4.527 -0.001 0.000 0.332 95 F C 0.218 175.992 175.800 -0.044 0.000 1.061 95 F CA -0.626 57.341 58.000 -0.055 0.000 0.974 95 F CB 1.756 40.794 39.000 0.063 0.000 1.310 95 F HN 0.418 nan 8.300 nan 0.000 0.491 96 H N -0.252 119.111 119.070 0.488 0.000 2.679 96 H HA 0.366 4.922 4.556 -0.000 0.000 0.360 96 H C -1.534 174.103 175.328 0.515 0.000 1.105 96 H CA -0.894 55.314 56.048 0.267 0.000 1.196 96 H CB 2.248 32.140 29.762 0.217 0.000 1.636 96 H HN 0.799 nan 8.280 nan 0.000 0.531 97 W N 1.406 122.954 121.300 0.414 0.000 2.988 97 W HA 0.682 5.342 4.660 -0.001 0.000 0.355 97 W C -0.801 175.937 176.519 0.366 0.000 1.233 97 W CA -1.267 56.292 57.345 0.357 0.000 1.176 97 W CB 0.445 30.156 29.460 0.419 0.000 1.477 97 W HN 0.701 nan 8.180 nan 0.000 0.582 98 G N -0.277 108.822 108.800 0.498 0.000 2.705 98 G HA2 0.433 4.393 3.960 0.000 0.000 0.299 98 G HA3 0.433 4.393 3.960 0.000 0.000 0.299 98 G C 0.159 175.301 174.900 0.405 0.000 1.315 98 G CA -0.431 44.921 45.100 0.420 0.000 1.045 98 G HN 0.932 nan 8.290 nan 0.000 0.517 99 S N -1.364 114.527 115.700 0.320 0.000 2.558 99 S HA 0.244 4.714 4.470 0.000 0.000 0.217 99 S C 0.713 175.424 174.600 0.185 0.000 0.975 99 S CA 0.350 58.697 58.200 0.245 0.000 0.912 99 S CB -0.862 62.462 63.200 0.206 0.000 0.776 99 S HN 0.894 nan 8.310 nan 0.000 0.526 100 L N -3.093 118.234 121.223 0.173 0.000 2.568 100 L HA 0.661 5.001 4.340 0.000 0.000 0.257 100 L C -0.687 176.239 176.870 0.093 0.000 1.024 100 L CA -1.027 53.880 54.840 0.112 0.000 0.854 100 L CB 0.732 42.843 42.059 0.087 0.000 1.460 100 L HN -0.322 nan 8.230 nan 0.000 0.409 101 D N 1.389 121.822 120.400 0.056 0.000 2.218 101 D HA -0.063 4.578 4.640 0.000 0.000 0.204 101 D C 1.940 178.248 176.300 0.014 0.000 0.976 101 D CA 1.803 55.825 54.000 0.036 0.000 0.853 101 D CB -0.006 40.802 40.800 0.014 0.000 0.939 101 D HN 0.899 nan 8.370 nan 0.000 0.481 102 G N -0.121 108.681 108.800 0.003 0.000 2.625 102 G HA2 -0.112 3.848 3.960 0.000 0.000 0.214 102 G HA3 -0.112 3.848 3.960 0.000 0.000 0.214 102 G C 0.567 175.422 174.900 -0.075 0.000 1.132 102 G CA 0.367 45.445 45.100 -0.036 0.000 0.782 102 G HN 0.416 nan 8.290 nan 0.000 0.538 103 Q N -3.758 116.005 119.800 -0.062 0.000 2.590 103 Q HA 0.604 4.944 4.340 0.000 0.000 0.295 103 Q C 0.083 175.967 176.000 -0.194 0.000 0.973 103 Q CA -0.516 55.166 55.803 -0.201 0.000 0.768 103 Q CB 1.508 30.122 28.738 -0.208 0.000 1.479 103 Q HN 0.345 nan 8.270 nan 0.000 0.419 104 G N 0.411 108.889 108.800 -0.536 0.000 3.382 104 G HA2 -0.144 3.816 3.960 0.000 0.000 0.214 104 G HA3 -0.144 3.816 3.960 0.000 0.000 0.214 104 G C 0.048 174.825 174.900 -0.205 0.000 1.025 104 G CA 0.093 45.009 45.100 -0.306 0.000 0.869 104 G HN 1.083 nan 8.290 nan 0.000 0.458 105 S N 0.304 115.939 115.700 -0.108 0.000 2.593 105 S HA 0.606 5.076 4.470 0.000 0.000 0.269 105 S C 0.809 175.429 174.600 0.033 0.000 1.334 105 S CA 0.721 59.009 58.200 0.147 0.000 1.015 105 S CB 2.573 66.016 63.200 0.405 0.000 0.912 105 S HN 0.328 nan 8.310 nan 0.000 0.541 106 E N 0.387 120.699 120.200 0.186 0.000 2.079 106 E HA 0.087 4.437 4.350 0.000 0.000 0.191 106 E C -0.123 176.490 176.600 0.021 0.000 0.961 106 E CA 0.311 56.771 56.400 0.101 0.000 0.823 106 E CB 0.013 29.726 29.700 0.021 0.000 0.789 106 E HN 0.820 nan 8.360 nan 0.000 0.459 107 H N -0.270 118.916 119.070 0.192 0.000 2.607 107 H HA 0.217 4.772 4.556 -0.000 0.000 0.367 107 H C -0.147 175.336 175.328 0.258 0.000 1.181 107 H CA 0.520 56.681 56.048 0.188 0.000 1.402 107 H CB 1.243 31.143 29.762 0.231 0.000 1.474 107 H HN 0.048 nan 8.280 nan 0.000 0.596 108 T N -1.462 113.217 114.554 0.209 0.000 2.901 108 T HA 0.620 4.970 4.350 0.000 0.000 0.293 108 T C -0.994 173.692 174.700 -0.023 0.000 1.084 108 T CA -1.002 61.126 62.100 0.046 0.000 1.008 108 T CB 1.181 70.026 68.868 -0.038 0.000 1.170 108 T HN 0.278 nan 8.240 nan 0.000 0.509 109 V N 2.252 122.106 119.914 -0.100 0.000 2.376 109 V HA 0.374 4.494 4.120 0.000 0.000 0.287 109 V C -0.575 175.460 176.094 -0.099 0.000 1.015 109 V CA -0.613 61.605 62.300 -0.137 0.000 0.834 109 V CB 0.781 32.554 31.823 -0.083 0.000 1.001 109 V HN 1.125 nan 8.190 nan 0.000 0.428 110 D N 4.176 124.523 120.400 -0.089 0.000 2.723 110 D HA -0.185 4.455 4.640 0.000 0.000 0.236 110 D C 1.000 177.270 176.300 -0.050 0.000 1.138 110 D CA 1.003 54.980 54.000 -0.038 0.000 0.676 110 D CB -0.505 40.292 40.800 -0.006 0.000 1.069 110 D HN 0.797 nan 8.370 nan 0.000 0.430 111 K N -1.986 118.373 120.400 -0.067 0.000 3.584 111 K HA -0.249 4.071 4.320 0.000 0.000 0.300 111 K C 0.400 176.935 176.600 -0.108 0.000 1.285 111 K CA 1.664 57.908 56.287 -0.072 0.000 1.008 111 K CB -1.033 31.436 32.500 -0.052 0.000 1.271 111 K HN 0.549 nan 8.250 nan 0.000 0.447 112 K N 2.015 122.328 120.400 -0.145 0.000 2.339 112 K HA 0.130 4.450 4.320 0.000 0.000 0.286 112 K C -0.618 175.801 176.600 -0.303 0.000 1.050 112 K CA -0.018 56.124 56.287 -0.241 0.000 0.956 112 K CB 0.446 32.764 32.500 -0.303 0.000 0.990 112 K HN 0.024 nan 8.250 nan 0.000 0.475 113 K N 3.038 123.254 120.400 -0.306 0.000 2.110 113 K HA 0.225 4.546 4.320 0.000 0.000 0.263 113 K C -0.880 175.504 176.600 -0.360 0.000 0.975 113 K CA -0.636 55.492 56.287 -0.265 0.000 0.895 113 K CB 0.897 33.238 32.500 -0.265 0.000 1.060 113 K HN 0.378 nan 8.250 nan 0.000 0.448 114 Y N -0.529 119.683 120.300 -0.147 0.000 2.596 114 Y HA 0.264 4.813 4.550 -0.001 0.000 0.326 114 Y C 1.199 177.097 175.900 -0.002 0.000 1.167 114 Y CA -0.445 57.620 58.100 -0.059 0.000 1.246 114 Y CB 1.352 39.819 38.460 0.012 0.000 1.347 114 Y HN 0.730 nan 8.280 nan 0.000 0.515 115 A N 0.726 123.677 122.820 0.218 0.000 2.067 115 A HA 0.384 4.704 4.320 0.000 0.000 0.219 115 A C 0.709 178.440 177.584 0.245 0.000 1.158 115 A CA 1.630 53.763 52.037 0.160 0.000 0.661 115 A CB -0.540 18.529 19.000 0.116 0.000 0.801 115 A HN 0.796 nan 8.150 nan 0.000 0.452 116 A N -1.800 121.220 122.820 0.333 0.000 2.515 116 A HA 0.643 4.963 4.320 0.000 0.000 0.292 116 A C -1.086 176.769 177.584 0.452 0.000 1.065 116 A CA -0.194 52.109 52.037 0.443 0.000 0.641 116 A CB 0.550 19.873 19.000 0.538 0.000 1.306 116 A HN 0.223 nan 8.150 nan 0.000 0.441 117 E N -0.125 120.348 120.200 0.455 0.000 2.290 117 E HA 0.531 4.881 4.350 0.000 0.000 0.274 117 E C -1.972 174.708 176.600 0.134 0.000 0.889 117 E CA -0.650 55.918 56.400 0.281 0.000 0.760 117 E CB 1.808 31.646 29.700 0.230 0.000 1.206 117 E HN 0.840 nan 8.360 nan 0.000 0.419 118 L N 4.471 125.694 121.223 -0.001 0.000 2.295 118 L HA 0.448 4.788 4.340 0.000 0.000 0.285 118 L C -1.522 175.239 176.870 -0.183 0.000 1.035 118 L CA -0.108 54.521 54.840 -0.353 0.000 0.806 118 L CB 1.058 42.883 42.059 -0.391 0.000 1.214 118 L HN 0.642 nan 8.230 nan 0.000 0.426 119 H N 5.479 124.344 119.070 -0.342 0.000 2.646 119 H HA 0.479 5.036 4.556 0.000 0.000 0.328 119 H C -1.080 174.108 175.328 -0.232 0.000 0.998 119 H CA -0.847 55.066 56.048 -0.224 0.000 1.225 119 H CB 1.478 31.111 29.762 -0.214 0.000 1.457 119 H HN 0.500 nan 8.280 nan 0.000 0.505 120 L N 4.592 125.832 121.223 0.028 0.000 2.262 120 L HA 0.265 4.605 4.340 0.000 0.000 0.288 120 L C -0.431 176.429 176.870 -0.016 0.000 1.035 120 L CA -0.692 54.151 54.840 0.004 0.000 0.820 120 L CB 1.227 43.325 42.059 0.064 0.000 1.204 120 L HN 0.366 nan 8.230 nan 0.000 0.424 121 V N 2.975 122.845 119.914 -0.074 0.000 2.432 121 V HA 0.354 4.474 4.120 0.000 0.000 0.275 121 V C -0.454 175.580 176.094 -0.100 0.000 1.043 121 V CA -0.590 61.725 62.300 0.024 0.000 0.925 121 V CB 0.784 32.713 31.823 0.176 0.000 0.985 121 V HN 0.634 nan 8.190 nan 0.000 0.466 122 H N 3.345 122.506 119.070 0.153 0.000 2.747 122 H HA 0.657 5.213 4.556 -0.000 0.000 0.371 122 H C -0.750 174.820 175.328 0.402 0.000 1.161 122 H CA -0.738 55.431 56.048 0.200 0.000 1.167 122 H CB 1.600 31.420 29.762 0.096 0.000 1.732 122 H HN 0.781 nan 8.280 nan 0.000 0.544 123 W N 1.012 122.560 121.300 0.415 0.000 2.736 123 W HA 0.438 5.098 4.660 -0.000 0.000 0.335 123 W C -0.723 175.818 176.519 0.036 0.000 1.059 123 W CA -0.906 56.613 57.345 0.291 0.000 1.226 123 W CB 0.977 30.604 29.460 0.278 0.000 1.416 123 W HN 0.444 nan 8.180 nan 0.000 0.505 124 N N 3.138 121.805 118.700 -0.055 0.000 2.438 124 N HA -0.012 4.728 4.740 0.000 0.000 0.267 124 N C 0.654 176.060 175.510 -0.174 0.000 1.222 124 N CA 0.634 53.287 53.050 -0.663 0.000 0.930 124 N CB 0.927 39.096 38.487 -0.530 0.000 1.083 124 N HN 0.534 nan 8.380 nan 0.000 0.476 128 Y N 1.682 122.028 120.300 0.076 0.000 2.457 128 Y HA 0.349 4.899 4.550 -0.000 0.000 0.263 128 Y C 1.804 177.755 175.900 0.086 0.000 1.164 128 Y CA 0.626 58.765 58.100 0.066 0.000 1.274 128 Y CB 1.069 39.552 38.460 0.037 0.000 1.097 128 Y HN 0.486 nan 8.280 nan 0.000 0.523 129 G N 0.350 109.322 108.800 0.286 0.000 3.329 129 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 129 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 129 G C 0.138 175.129 174.900 0.153 0.000 1.358 129 G CA 0.471 45.703 45.100 0.220 0.000 0.856 129 G HN 0.409 nan 8.290 nan 0.000 0.551 130 D N -1.041 119.262 120.400 -0.161 0.000 2.626 130 D HA 0.479 5.119 4.640 0.000 0.000 0.278 130 D C 0.798 176.530 176.300 -0.947 0.000 1.211 130 D CA -0.402 53.157 54.000 -0.735 0.000 0.903 130 D CB 0.871 41.473 40.800 -0.331 0.000 1.408 130 D HN 0.239 nan 8.370 nan 0.000 0.454 131 F N 1.122 120.263 119.950 -1.349 0.000 2.134 131 F HA 0.044 4.571 4.527 -0.000 0.000 0.299 131 F C 2.342 177.911 175.800 -0.385 0.000 1.097 131 F CA 2.393 59.852 58.000 -0.902 0.000 1.264 131 F CB -0.434 38.126 39.000 -0.733 0.000 1.001 131 F HN 0.562 nan 8.300 nan 0.000 0.479 132 G N 0.061 108.752 108.800 -0.181 0.000 2.442 132 G HA2 -0.289 3.671 3.960 0.000 0.000 0.219 132 G HA3 -0.289 3.671 3.960 0.000 0.000 0.219 132 G C 1.690 176.458 174.900 -0.221 0.000 1.141 132 G CA 1.074 46.085 45.100 -0.148 0.000 0.763 132 G HN 0.381 nan 8.290 nan 0.000 0.554 133 K N 0.322 120.592 120.400 -0.216 0.000 2.186 133 K HA 0.307 4.627 4.320 0.000 0.000 0.202 133 K C 2.888 179.307 176.600 -0.301 0.000 1.052 133 K CA 0.588 56.758 56.287 -0.195 0.000 0.965 133 K CB -0.030 32.413 32.500 -0.094 0.000 0.746 133 K HN 0.233 nan 8.250 nan 0.000 0.457 134 A N 1.623 124.275 122.820 -0.280 0.000 1.933 134 A HA -0.132 4.188 4.320 0.000 0.000 0.218 134 A C 2.343 179.708 177.584 -0.364 0.000 1.175 134 A CA 1.735 53.619 52.037 -0.254 0.000 0.628 134 A CB -0.878 18.136 19.000 0.023 0.000 0.814 134 A HN 0.183 nan 8.150 nan 0.000 0.444 135 V N -2.398 117.239 119.914 -0.463 0.000 2.867 135 V HA -0.220 3.900 4.120 0.000 0.000 0.260 135 V C 1.621 177.558 176.094 -0.262 0.000 1.099 135 V CA 1.985 64.053 62.300 -0.387 0.000 1.122 135 V CB -1.171 30.385 31.823 -0.446 0.000 0.708 135 V HN 0.650 nan 8.190 nan 0.000 0.490 136 Q N 0.029 119.661 119.800 -0.279 0.000 2.360 136 Q HA 0.201 4.541 4.340 0.000 0.000 0.202 136 Q C 0.066 175.921 176.000 -0.241 0.000 0.915 136 Q CA 0.112 55.783 55.803 -0.219 0.000 0.943 136 Q CB 0.252 28.873 28.738 -0.196 0.000 1.064 136 Q HN 0.663 nan 8.270 nan 0.000 0.511 137 Q N 0.506 120.116 119.800 -0.317 0.000 2.342 137 Q HA 0.200 4.540 4.340 0.000 0.000 0.267 137 Q C -1.916 174.013 176.000 -0.118 0.000 1.038 137 Q CA -2.132 53.498 55.803 -0.289 0.000 0.832 137 Q CB 1.537 29.879 28.738 -0.659 0.000 1.323 137 Q HN -0.079 nan 8.270 nan 0.000 0.448 138 P HA -0.163 nan 4.420 nan 0.000 0.221 138 P C 0.189 177.521 177.300 0.052 0.000 1.145 138 P CA 1.440 64.547 63.100 0.012 0.000 0.795 138 P CB 0.382 32.099 31.700 0.028 0.000 0.775 139 D N -1.624 118.841 120.400 0.108 0.000 2.696 139 D HA 0.129 4.769 4.640 0.000 0.000 0.269 139 D C 1.530 178.013 176.300 0.305 0.000 1.319 139 D CA -0.429 53.686 54.000 0.191 0.000 0.826 139 D CB -0.836 40.089 40.800 0.209 0.000 1.086 139 D HN 0.013 nan 8.370 nan 0.000 0.481 140 G N 0.384 109.295 108.800 0.185 0.000 2.403 140 G HA2 0.114 4.074 3.960 0.000 0.000 0.216 140 G HA3 0.114 4.074 3.960 0.000 0.000 0.216 140 G C 0.731 175.805 174.900 0.290 0.000 1.154 140 G CA 0.389 45.610 45.100 0.201 0.000 0.784 140 G HN 0.288 nan 8.290 nan 0.000 0.538 141 L N -0.629 120.730 121.223 0.227 0.000 2.301 141 L HA 0.776 5.116 4.340 0.000 0.000 0.264 141 L C -0.609 176.301 176.870 0.068 0.000 1.016 141 L CA -1.217 53.770 54.840 0.245 0.000 0.821 141 L CB 2.428 44.538 42.059 0.084 0.000 1.346 141 L HN 0.022 nan 8.230 nan 0.000 0.429 142 A N 1.334 124.126 122.820 -0.046 0.000 2.375 142 A HA 0.735 5.055 4.320 0.000 0.000 0.295 142 A C -1.192 176.224 177.584 -0.280 0.000 1.066 142 A CA -0.425 51.379 52.037 -0.388 0.000 0.722 142 A CB 1.577 20.095 19.000 -0.805 0.000 1.206 142 A HN 0.329 nan 8.150 nan 0.000 0.435 143 V N 3.197 122.778 119.914 -0.555 0.000 2.448 143 V HA 0.411 4.531 4.120 0.000 0.000 0.295 143 V C -0.538 175.312 176.094 -0.405 0.000 1.025 143 V CA -0.545 61.430 62.300 -0.542 0.000 0.859 143 V CB 1.454 32.571 31.823 -1.175 0.000 0.988 143 V HN 0.810 nan 8.190 nan 0.000 0.431 144 L N 4.956 126.106 121.223 -0.121 0.000 2.260 144 L HA 0.769 5.109 4.340 0.000 0.000 0.289 144 L C 0.603 177.506 176.870 0.055 0.000 1.057 144 L CA 0.438 55.249 54.840 -0.048 0.000 0.811 144 L CB 0.813 42.883 42.059 0.017 0.000 1.184 144 L HN 0.728 nan 8.230 nan 0.000 0.429 145 G N 6.380 115.243 108.800 0.105 0.000 2.372 145 G HA2 0.629 4.589 3.960 0.000 0.000 0.323 145 G HA3 0.629 4.589 3.960 0.000 0.000 0.323 145 G C -0.903 173.945 174.900 -0.087 0.000 1.152 145 G CA -0.411 44.787 45.100 0.164 0.000 0.906 145 G HN 0.575 nan 8.290 nan 0.000 0.460 146 I N 1.796 122.302 120.570 -0.107 0.000 2.466 146 I HA 0.323 4.493 4.170 0.000 0.000 0.289 146 I C -0.760 175.259 176.117 -0.163 0.000 1.026 146 I CA -0.679 60.528 61.300 -0.156 0.000 1.078 146 I CB 1.987 39.964 38.000 -0.038 0.000 1.249 146 I HN 0.248 nan 8.210 nan 0.000 0.429 147 F N 5.928 125.861 119.950 -0.028 0.000 2.389 147 F HA 0.392 4.920 4.527 0.002 0.000 0.337 147 F C -0.040 175.725 175.800 -0.059 0.000 1.112 147 F CA -0.388 57.519 58.000 -0.155 0.000 1.192 147 F CB 0.603 39.166 39.000 -0.727 0.000 1.185 147 F HN 0.160 nan 8.300 nan 0.000 0.552 148 L N 3.087 124.476 121.223 0.277 0.000 2.333 148 L HA 0.430 4.770 4.340 0.000 0.000 0.280 148 L C -0.417 176.618 176.870 0.275 0.000 1.004 148 L CA -0.652 54.334 54.840 0.243 0.000 0.820 148 L CB 1.656 43.873 42.059 0.263 0.000 1.247 148 L HN 0.596 nan 8.230 nan 0.000 0.416 149 K N 2.112 122.650 120.400 0.230 0.000 2.267 149 K HA 0.800 5.120 4.320 0.000 0.000 0.246 149 K C -1.118 175.553 176.600 0.118 0.000 0.954 149 K CA -0.921 55.508 56.287 0.236 0.000 0.824 149 K CB 1.974 34.635 32.500 0.268 0.000 1.167 149 K HN 0.151 nan 8.250 nan 0.000 0.431 150 V N 2.048 122.008 119.914 0.076 0.000 2.488 150 V HA 0.484 4.604 4.120 0.000 0.000 0.277 150 V C 0.582 176.692 176.094 0.026 0.000 1.046 150 V CA 0.695 63.013 62.300 0.029 0.000 0.986 150 V CB 0.241 32.068 31.823 0.006 0.000 0.989 150 V HN 1.089 nan 8.190 nan 0.000 0.475 151 G N 3.529 112.339 108.800 0.017 0.000 2.947 151 G HA2 0.250 4.210 3.960 0.000 0.000 0.115 151 G HA3 0.250 4.210 3.960 0.000 0.000 0.115 151 G C -0.255 174.650 174.900 0.009 0.000 1.214 151 G CA -0.163 44.947 45.100 0.016 0.000 1.324 151 G HN 0.531 nan 8.290 nan 0.000 0.645 152 S N 0.466 116.175 115.700 0.015 0.000 2.593 152 S HA 0.579 5.049 4.470 0.000 0.000 0.269 152 S C 0.730 175.337 174.600 0.012 0.000 1.334 152 S CA 0.248 58.455 58.200 0.011 0.000 1.015 152 S CB 1.092 64.301 63.200 0.015 0.000 0.912 152 S HN 1.142 nan 8.310 nan 0.000 0.541 153 A N 1.536 124.361 122.820 0.009 0.000 2.351 153 A HA 0.494 4.814 4.320 0.000 0.000 0.257 153 A C 0.029 177.630 177.584 0.028 0.000 1.087 153 A CA -0.242 51.801 52.037 0.010 0.000 0.798 153 A CB 0.141 19.145 19.000 0.006 0.000 1.033 153 A HN 0.549 nan 8.150 nan 0.000 0.488 154 K N 2.277 122.701 120.400 0.041 0.000 2.334 154 K HA 0.466 4.786 4.320 0.000 0.000 0.265 154 K C -2.316 174.332 176.600 0.080 0.000 1.039 154 K CA -2.216 54.111 56.287 0.066 0.000 0.920 154 K CB 1.122 33.677 32.500 0.093 0.000 1.160 154 K HN 0.272 nan 8.250 nan 0.000 0.451 155 P HA -0.154 nan 4.420 nan 0.000 0.216 155 P C 0.887 178.251 177.300 0.108 0.000 1.157 155 P CA 1.393 64.536 63.100 0.071 0.000 0.880 155 P CB 0.231 31.959 31.700 0.048 0.000 0.791 156 G N -0.933 107.937 108.800 0.117 0.000 2.559 156 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 156 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 156 G C 1.277 176.385 174.900 0.346 0.000 1.126 156 G CA 0.192 45.389 45.100 0.161 0.000 0.778 156 G HN 0.242 nan 8.290 nan 0.000 0.543 157 L N -0.431 120.968 121.223 0.293 0.000 2.477 157 L HA 0.324 4.664 4.340 0.000 0.000 0.220 157 L C 2.451 179.480 176.870 0.266 0.000 1.106 157 L CA 0.902 55.944 54.840 0.337 0.000 0.851 157 L CB 0.074 42.279 42.059 0.243 0.000 0.994 157 L HN 0.151 nan 8.230 nan 0.000 0.462 158 Q N 0.458 120.382 119.800 0.205 0.000 2.135 158 Q HA -0.273 4.067 4.340 0.000 0.000 0.204 158 Q C 2.240 178.348 176.000 0.179 0.000 0.981 158 Q CA 2.032 57.922 55.803 0.146 0.000 0.856 158 Q CB -0.212 28.589 28.738 0.105 0.000 0.902 158 Q HN 0.525 nan 8.270 nan 0.000 0.425 159 K N -1.010 119.560 120.400 0.284 0.000 2.097 159 K HA -0.110 4.210 4.320 0.000 0.000 0.206 159 K C 1.744 178.567 176.600 0.372 0.000 1.049 159 K CA 1.320 57.805 56.287 0.330 0.000 0.933 159 K CB 0.050 32.811 32.500 0.434 0.000 0.717 159 K HN 0.137 nan 8.250 nan 0.000 0.442 160 V N 0.548 120.651 119.914 0.316 0.000 2.270 160 V HA -0.214 3.906 4.120 0.000 0.000 0.245 160 V C 2.312 178.337 176.094 -0.114 0.000 1.043 160 V CA 1.462 63.781 62.300 0.031 0.000 1.014 160 V CB -0.199 31.672 31.823 0.080 0.000 0.645 160 V HN 0.133 nan 8.190 nan 0.000 0.447 161 V N 0.341 120.248 119.914 -0.012 0.000 2.343 161 V HA -0.259 3.861 4.120 0.000 0.000 0.247 161 V C 2.264 178.309 176.094 -0.083 0.000 1.051 161 V CA 2.196 64.460 62.300 -0.060 0.000 1.036 161 V CB -0.721 31.100 31.823 -0.004 0.000 0.654 161 V HN 0.563 nan 8.190 nan 0.000 0.451 162 D N -0.479 119.911 120.400 -0.017 0.000 2.218 162 D HA -0.114 4.526 4.640 0.000 0.000 0.204 162 D C 1.939 178.218 176.300 -0.035 0.000 0.976 162 D CA 1.175 55.167 54.000 -0.013 0.000 0.853 162 D CB -0.065 40.753 40.800 0.030 0.000 0.939 162 D HN 0.384 nan 8.370 nan 0.000 0.481 163 V N 0.665 120.551 119.914 -0.046 0.000 3.541 163 V HA -0.010 4.110 4.120 0.000 0.000 0.267 163 V C 2.029 178.014 176.094 -0.183 0.000 1.213 163 V CA 0.351 62.608 62.300 -0.071 0.000 1.149 163 V CB -0.245 31.579 31.823 0.002 0.000 0.822 163 V HN 0.130 nan 8.190 nan 0.000 0.462 164 L N -0.040 121.023 121.223 -0.267 0.000 2.127 164 L HA -0.165 4.175 4.340 0.000 0.000 0.211 164 L C 2.434 179.181 176.870 -0.205 0.000 1.089 164 L CA 2.068 56.704 54.840 -0.339 0.000 0.757 164 L CB -0.783 41.018 42.059 -0.429 0.000 0.899 164 L HN 0.423 nan 8.230 nan 0.000 0.434 165 D N 0.349 120.665 120.400 -0.141 0.000 2.221 165 D HA -0.174 4.466 4.640 0.000 0.000 0.204 165 D C 1.904 178.156 176.300 -0.080 0.000 0.982 165 D CA 1.638 55.582 54.000 -0.093 0.000 0.857 165 D CB 0.282 41.043 40.800 -0.066 0.000 0.934 165 D HN 0.422 nan 8.370 nan 0.000 0.475 166 S N -0.175 115.473 115.700 -0.087 0.000 2.575 166 S HA 0.064 4.534 4.470 0.000 0.000 0.215 166 S C 1.482 176.035 174.600 -0.078 0.000 0.966 166 S CA -0.423 57.737 58.200 -0.068 0.000 0.911 166 S CB -0.315 62.854 63.200 -0.050 0.000 0.780 166 S HN 0.466 nan 8.310 nan 0.000 0.514 167 I N -2.442 118.064 120.570 -0.107 0.000 3.241 167 I HA 0.490 4.660 4.170 0.000 0.000 0.333 167 I C 1.038 177.101 176.117 -0.089 0.000 1.534 167 I CA -0.731 60.509 61.300 -0.101 0.000 0.979 167 I CB 0.430 38.349 38.000 -0.134 0.000 1.497 167 I HN -0.035 nan 8.210 nan 0.000 0.530 168 K N 1.880 122.235 120.400 -0.074 0.000 2.103 168 K HA -0.066 4.254 4.320 0.000 0.000 0.207 168 K C 0.772 177.354 176.600 -0.030 0.000 1.048 168 K CA 1.926 58.180 56.287 -0.054 0.000 0.930 168 K CB 0.034 32.508 32.500 -0.044 0.000 0.716 168 K HN 0.685 nan 8.250 nan 0.000 0.444 169 T N -1.193 113.345 114.554 -0.027 0.000 2.945 169 T HA 0.235 4.586 4.350 0.000 0.000 0.286 169 T C -0.463 174.225 174.700 -0.020 0.000 1.025 169 T CA -1.087 61.005 62.100 -0.015 0.000 1.039 169 T CB 1.899 70.759 68.868 -0.014 0.000 1.068 169 T HN 0.065 nan 8.240 nan 0.000 0.497 170 K N 0.192 120.583 120.400 -0.016 0.000 2.489 170 K HA 0.329 4.649 4.320 0.000 0.000 0.278 170 K C 1.384 177.954 176.600 -0.051 0.000 1.000 170 K CA 1.196 57.460 56.287 -0.039 0.000 1.012 170 K CB -0.479 31.988 32.500 -0.055 0.000 0.903 170 K HN 1.081 nan 8.250 nan 0.000 0.485 171 G N 2.959 111.723 108.800 -0.059 0.000 2.254 171 G HA2 -0.190 3.770 3.960 0.000 0.000 0.225 171 G HA3 -0.190 3.770 3.960 0.000 0.000 0.225 171 G C -0.278 174.594 174.900 -0.047 0.000 1.003 171 G CA -0.252 44.814 45.100 -0.056 0.000 0.622 171 G HN 0.530 nan 8.290 nan 0.000 0.507 172 K N 1.563 121.937 120.400 -0.045 0.000 2.270 172 K HA 0.633 4.953 4.320 0.000 0.000 0.276 172 K C 0.466 177.034 176.600 -0.053 0.000 1.023 172 K CA 0.664 56.924 56.287 -0.046 0.000 0.955 172 K CB 1.446 33.918 32.500 -0.047 0.000 0.975 172 K HN 0.882 nan 8.250 nan 0.000 0.471 173 S N -0.490 115.178 115.700 -0.053 0.000 2.625 173 S HA 0.863 5.333 4.470 0.000 0.000 0.271 173 S C -1.361 173.209 174.600 -0.051 0.000 1.161 173 S CA -1.007 57.156 58.200 -0.061 0.000 0.820 173 S CB 2.054 65.222 63.200 -0.053 0.000 1.137 173 S HN 0.639 nan 8.310 nan 0.000 0.470 174 A N 0.553 123.343 122.820 -0.049 0.000 2.594 174 A HA 0.686 5.006 4.320 0.000 0.000 0.295 174 A C -1.560 176.039 177.584 0.025 0.000 1.071 174 A CA -0.805 51.223 52.037 -0.014 0.000 0.685 174 A CB 0.963 19.956 19.000 -0.012 0.000 1.285 174 A HN 0.775 nan 8.150 nan 0.000 0.405 175 D N 0.470 120.893 120.400 0.039 0.000 2.458 175 D HA 0.284 4.924 4.640 0.000 0.000 0.243 175 D C -1.197 175.190 176.300 0.145 0.000 1.146 175 D CA 1.379 55.411 54.000 0.053 0.000 0.877 175 D CB 0.590 41.403 40.800 0.021 0.000 1.176 175 D HN 0.344 nan 8.370 nan 0.000 0.461 176 F N 2.032 121.931 119.950 -0.085 0.000 2.794 176 F HA 0.076 4.603 4.527 -0.001 0.000 0.353 176 F C -0.008 175.750 175.800 -0.071 0.000 1.371 176 F CA -0.533 57.416 58.000 -0.085 0.000 1.173 176 F CB 0.506 39.418 39.000 -0.147 0.000 1.693 176 F HN 0.073 nan 8.300 nan 0.000 0.606 177 T N -1.526 112.932 114.554 -0.160 0.000 2.927 177 T HA 0.371 4.721 4.350 0.000 0.000 0.281 177 T C 0.463 175.061 174.700 -0.170 0.000 0.998 177 T CA -0.229 61.792 62.100 -0.131 0.000 1.019 177 T CB 1.345 70.171 68.868 -0.070 0.000 1.061 177 T HN 0.523 nan 8.240 nan 0.000 0.518 178 N N -1.252 117.397 118.700 -0.085 0.000 2.776 178 N HA -0.182 4.558 4.740 0.000 0.000 0.250 178 N C -1.059 174.418 175.510 -0.055 0.000 1.112 178 N CA 0.357 53.371 53.050 -0.061 0.000 0.733 178 N CB -1.621 36.822 38.487 -0.073 0.000 1.097 178 N HN 0.640 nan 8.380 nan 0.000 0.558 179 F N 1.707 121.561 119.950 -0.159 0.000 2.410 179 F HA 0.336 4.863 4.527 -0.001 0.000 0.349 179 F C 0.083 175.967 175.800 0.141 0.000 1.117 179 F CA -0.876 57.090 58.000 -0.056 0.000 1.104 179 F CB 0.827 39.816 39.000 -0.019 0.000 1.122 179 F HN -0.077 nan 8.300 nan 0.000 0.483 180 D N 8.592 128.583 120.400 -0.682 0.000 2.412 180 D HA 0.232 4.872 4.640 0.000 0.000 0.224 180 D C -1.748 174.263 176.300 -0.482 0.000 1.093 180 D CA -2.046 51.737 54.000 -0.360 0.000 0.850 180 D CB 1.893 42.557 40.800 -0.226 0.000 1.046 180 D HN 0.332 nan 8.370 nan 0.000 0.507 181 P HA -0.082 nan 4.420 nan 0.000 0.228 181 P C 1.042 178.385 177.300 0.073 0.000 1.151 181 P CA 0.354 63.515 63.100 0.102 0.000 0.770 181 P CB 0.437 32.123 31.700 -0.022 0.000 0.786 182 R N -0.204 120.344 120.500 0.079 0.000 2.193 182 R HA -0.004 4.336 4.340 0.000 0.000 0.229 182 R C 2.373 178.698 176.300 0.041 0.000 1.110 182 R CA 1.223 57.392 56.100 0.115 0.000 0.988 182 R CB -0.841 29.511 30.300 0.086 0.000 0.871 182 R HN 0.239 nan 8.270 nan 0.000 0.458 183 G N -0.018 108.771 108.800 -0.018 0.000 2.848 183 G HA2 -0.036 3.924 3.960 0.000 0.000 0.208 183 G HA3 -0.036 3.924 3.960 0.000 0.000 0.208 183 G C 1.039 175.986 174.900 0.077 0.000 1.152 183 G CA -0.009 45.095 45.100 0.007 0.000 0.789 183 G HN 0.165 nan 8.290 nan 0.000 0.531 184 L N -0.007 121.270 121.223 0.091 0.000 2.693 184 L HA 0.405 4.745 4.340 0.000 0.000 0.235 184 L C 0.356 177.268 176.870 0.070 0.000 1.127 184 L CA -0.136 54.769 54.840 0.108 0.000 0.914 184 L CB 0.217 42.320 42.059 0.073 0.000 1.193 184 L HN 0.053 nan 8.230 nan 0.000 0.502 185 L N 1.559 122.818 121.223 0.060 0.000 2.357 185 L HA 0.411 4.751 4.340 0.000 0.000 0.273 185 L C -1.909 174.978 176.870 0.028 0.000 1.080 185 L CA -1.782 53.082 54.840 0.040 0.000 0.803 185 L CB 0.808 42.887 42.059 0.034 0.000 1.174 185 L HN -0.153 nan 8.230 nan 0.000 0.443 186 P HA 0.078 nan 4.420 nan 0.000 0.277 186 P C 0.129 177.423 177.300 -0.010 0.000 1.271 186 P CA -0.463 62.641 63.100 0.007 0.000 0.795 186 P CB 1.156 32.857 31.700 0.000 0.000 1.101 187 E N 0.098 120.289 120.200 -0.015 0.000 2.051 187 E HA -0.096 4.254 4.350 0.000 0.000 0.192 187 E C 0.620 177.195 176.600 -0.040 0.000 0.991 187 E CA 0.789 57.174 56.400 -0.025 0.000 0.799 187 E CB -0.076 29.609 29.700 -0.024 0.000 0.748 187 E HN 0.406 nan 8.360 nan 0.000 0.449 188 S N -0.737 114.928 115.700 -0.057 0.000 2.578 188 S HA 0.281 4.751 4.470 0.000 0.000 0.283 188 S C 0.347 174.902 174.600 -0.075 0.000 1.195 188 S CA -0.715 57.437 58.200 -0.080 0.000 1.050 188 S CB 1.099 64.224 63.200 -0.125 0.000 1.012 188 S HN 0.308 nan 8.310 nan 0.000 0.511 189 L N 2.598 123.785 121.223 -0.060 0.000 2.818 189 L HA 0.320 4.660 4.340 0.000 0.000 0.243 189 L C -0.128 176.768 176.870 0.042 0.000 1.185 189 L CA -0.300 54.532 54.840 -0.013 0.000 0.988 189 L CB 0.023 42.081 42.059 -0.003 0.000 1.292 189 L HN 0.562 nan 8.230 nan 0.000 0.519 190 D N 1.134 121.468 120.400 -0.109 0.000 2.423 190 D HA 0.192 4.832 4.640 0.000 0.000 0.238 190 D C -0.447 175.762 176.300 -0.151 0.000 1.142 190 D CA 0.803 54.671 54.000 -0.220 0.000 0.884 190 D CB 0.783 41.227 40.800 -0.594 0.000 1.199 190 D HN 0.108 nan 8.370 nan 0.000 0.438 191 Y N -1.900 118.359 120.300 -0.069 0.000 2.705 191 Y HA 0.600 5.150 4.550 -0.000 0.000 0.332 191 Y C -1.560 174.394 175.900 0.091 0.000 1.221 191 Y CA -1.440 56.638 58.100 -0.038 0.000 1.059 191 Y CB 1.033 39.506 38.460 0.022 0.000 1.298 191 Y HN 0.245 nan 8.280 nan 0.000 0.459 192 W N 0.653 122.252 121.300 0.498 0.000 2.706 192 W HA 0.655 5.314 4.660 -0.002 0.000 0.346 192 W C -0.781 176.009 176.519 0.451 0.000 1.071 192 W CA -0.730 56.838 57.345 0.372 0.000 1.206 192 W CB 2.336 31.980 29.460 0.307 0.000 1.413 192 W HN 0.738 nan 8.180 nan 0.000 0.542 193 T N 2.079 117.007 114.554 0.623 0.000 2.923 193 T HA 0.663 5.013 4.350 0.000 0.000 0.311 193 T C -1.817 173.159 174.700 0.459 0.000 1.183 193 T CA -0.230 62.152 62.100 0.469 0.000 1.020 193 T CB 1.484 70.568 68.868 0.360 0.000 1.165 193 T HN 0.341 nan 8.240 nan 0.000 0.482 194 Y N 1.448 121.888 120.300 0.233 0.000 2.641 194 Y HA 0.732 5.282 4.550 -0.000 0.000 0.333 194 Y C -3.293 172.739 175.900 0.220 0.000 1.174 194 Y CA -2.377 55.837 58.100 0.189 0.000 1.057 194 Y CB 0.566 39.121 38.460 0.159 0.000 1.322 194 Y HN 0.419 nan 8.280 nan 0.000 0.457 195 P HA 0.488 nan 4.420 nan 0.000 0.281 195 P C -0.429 176.940 177.300 0.115 0.000 1.252 195 P CA 0.476 63.613 63.100 0.063 0.000 0.778 195 P CB 1.893 33.661 31.700 0.114 0.000 0.895 196 G N 1.759 110.630 108.800 0.120 0.000 3.085 196 G HA2 0.656 4.616 3.960 0.000 0.000 0.264 196 G HA3 0.656 4.616 3.960 0.000 0.000 0.264 196 G C -0.920 174.153 174.900 0.289 0.000 1.206 196 G CA -0.396 44.876 45.100 0.287 0.000 0.809 196 G HN 0.645 nan 8.290 nan 0.000 0.592 197 S N -1.564 114.372 115.700 0.393 0.000 2.732 197 S HA 0.734 5.204 4.470 0.000 0.000 0.293 197 S C -0.559 174.270 174.600 0.382 0.000 1.159 197 S CA -0.776 57.588 58.200 0.274 0.000 0.847 197 S CB 1.017 64.314 63.200 0.161 0.000 1.169 197 S HN 0.596 nan 8.310 nan 0.000 0.501 198 L N 1.384 122.727 121.223 0.200 0.000 2.452 198 L HA 0.315 4.655 4.340 0.000 0.000 0.267 198 L C 1.661 178.645 176.870 0.189 0.000 1.188 198 L CA -0.087 54.874 54.840 0.201 0.000 0.821 198 L CB 0.796 42.882 42.059 0.045 0.000 1.102 198 L HN 1.087 nan 8.230 nan 0.000 0.470 199 T N -3.683 111.027 114.554 0.260 0.000 3.107 199 T HA 0.071 4.421 4.350 0.000 0.000 0.249 199 T C 0.526 175.310 174.700 0.141 0.000 1.096 199 T CA 0.141 62.370 62.100 0.216 0.000 1.012 199 T CB -0.290 68.728 68.868 0.249 0.000 0.977 199 T HN 0.741 nan 8.240 nan 0.000 0.527 200 T N -1.267 113.208 114.554 -0.132 0.000 2.906 200 T HA 0.648 4.998 4.350 0.000 0.000 0.295 200 T C -3.395 170.654 174.700 -1.085 0.000 1.075 200 T CA -2.422 59.241 62.100 -0.728 0.000 1.005 200 T CB 1.836 70.372 68.868 -0.552 0.000 1.136 200 T HN -0.242 nan 8.240 nan 0.000 0.498 201 P HA 0.151 nan 4.420 nan 0.000 0.267 201 P C -1.599 175.014 177.300 -1.145 0.000 1.200 201 P CA -1.125 60.806 63.100 -1.948 0.000 0.772 201 P CB 0.131 29.985 31.700 -3.078 0.000 0.855 202 P HA -0.002 nan 4.420 nan 0.000 0.239 202 P C 0.215 177.206 177.300 -0.515 0.000 1.184 202 P CA 0.495 63.145 63.100 -0.749 0.000 0.760 202 P CB -0.122 31.440 31.700 -0.231 0.000 0.884 203 L N -2.840 118.100 121.223 -0.471 0.000 3.843 203 L HA -0.202 4.138 4.340 0.000 0.000 0.411 203 L C 0.375 177.190 176.870 -0.092 0.000 1.205 203 L CA 0.012 54.709 54.840 -0.238 0.000 0.945 203 L CB -2.318 39.609 42.059 -0.220 0.000 1.929 203 L HN 0.078 nan 8.230 nan 0.000 0.934 204 L N 0.770 121.941 121.223 -0.087 0.000 2.490 204 L HA 0.027 4.367 4.340 0.000 0.000 0.274 204 L C 1.239 178.109 176.870 -0.000 0.000 1.201 204 L CA 0.389 55.204 54.840 -0.042 0.000 0.869 204 L CB 0.215 42.235 42.059 -0.066 0.000 1.123 204 L HN 0.160 nan 8.230 nan 0.000 0.484 205 E N 2.622 122.831 120.200 0.014 0.000 2.028 205 E HA 0.086 4.436 4.350 0.000 0.000 0.275 205 E C 0.131 176.744 176.600 0.022 0.000 1.171 205 E CA -0.241 56.186 56.400 0.045 0.000 1.186 205 E CB 0.080 29.812 29.700 0.054 0.000 1.256 205 E HN 0.711 nan 8.360 nan 0.000 0.474 206 C N -1.123 118.180 119.300 0.005 0.000 3.240 206 C HA 0.419 4.879 4.460 0.000 0.000 0.271 206 C C 0.386 175.362 174.990 -0.023 0.000 1.534 206 C CA -0.675 58.330 59.018 -0.021 0.000 1.796 206 C CB -1.086 26.610 27.740 -0.073 0.000 2.892 206 C HN 0.154 nan 8.230 nan 0.000 0.566 207 V N 1.594 121.489 119.914 -0.030 0.000 2.513 207 V HA 0.503 4.623 4.120 0.000 0.000 0.299 207 V C 0.063 176.042 176.094 -0.193 0.000 1.035 207 V CA 0.236 62.437 62.300 -0.165 0.000 0.889 207 V CB 1.792 33.419 31.823 -0.328 0.000 0.988 207 V HN 0.419 nan 8.190 nan 0.000 0.440 208 T N 4.232 118.620 114.554 -0.277 0.000 2.781 208 T HA 0.320 4.670 4.350 0.000 0.000 0.305 208 T C -0.593 173.867 174.700 -0.400 0.000 1.001 208 T CA -0.070 61.882 62.100 -0.246 0.000 0.950 208 T CB 0.093 68.828 68.868 -0.220 0.000 0.955 208 T HN 0.562 nan 8.240 nan 0.000 0.471 209 W N 3.664 124.739 121.300 -0.375 0.000 2.287 209 W HA 0.551 5.210 4.660 -0.000 0.000 0.313 209 W C 0.048 176.431 176.519 -0.226 0.000 1.267 209 W CA -0.723 56.402 57.345 -0.367 0.000 1.201 209 W CB 0.505 29.583 29.460 -0.636 0.000 1.196 209 W HN 0.449 nan 8.180 nan 0.000 0.536 210 I N 4.698 125.282 120.570 0.024 0.000 2.466 210 I HA 0.201 4.371 4.170 0.000 0.000 0.279 210 I C -0.848 175.332 176.117 0.105 0.000 1.033 210 I CA -0.855 60.439 61.300 -0.010 0.000 1.123 210 I CB 0.874 38.698 38.000 -0.292 0.000 1.237 210 I HN -0.088 nan 8.210 nan 0.000 0.460 211 V N 6.897 126.966 119.914 0.257 0.000 2.370 211 V HA 0.385 4.505 4.120 0.000 0.000 0.283 211 V C 0.340 176.623 176.094 0.315 0.000 1.023 211 V CA -0.609 61.818 62.300 0.212 0.000 0.857 211 V CB 1.747 33.682 31.823 0.187 0.000 0.985 211 V HN 0.488 nan 8.190 nan 0.000 0.443 212 L N 4.450 125.748 121.223 0.125 0.000 2.380 212 L HA 0.290 4.630 4.340 0.000 0.000 0.273 212 L C 1.667 178.605 176.870 0.114 0.000 1.138 212 L CA -0.082 54.808 54.840 0.083 0.000 0.832 212 L CB 0.558 42.622 42.059 0.008 0.000 1.124 212 L HN 0.724 nan 8.230 nan 0.000 0.454 213 K N 2.483 122.772 120.400 -0.184 0.000 2.097 213 K HA -0.085 4.235 4.320 0.000 0.000 0.205 213 K C 0.684 177.260 176.600 -0.040 0.000 1.050 213 K CA 0.993 57.071 56.287 -0.348 0.000 0.938 213 K CB 0.249 32.143 32.500 -1.011 0.000 0.718 213 K HN 0.626 nan 8.250 nan 0.000 0.442 214 E N 2.357 122.507 120.200 -0.083 0.000 2.194 214 E HA 0.170 4.520 4.350 0.000 0.000 0.284 214 E C -2.372 174.255 176.600 0.046 0.000 1.035 214 E CA -2.648 53.739 56.400 -0.022 0.000 0.836 214 E CB 1.079 30.738 29.700 -0.068 0.000 1.070 214 E HN 0.172 nan 8.360 nan 0.000 0.401 215 P HA 0.206 nan 4.420 nan 0.000 0.278 215 P C -0.323 177.021 177.300 0.073 0.000 1.258 215 P CA -0.387 62.757 63.100 0.073 0.000 0.811 215 P CB 0.920 32.631 31.700 0.018 0.000 1.063 216 I N -2.274 118.351 120.570 0.090 0.000 2.437 216 I HA 0.475 4.646 4.170 0.000 0.000 0.298 216 I C -0.219 175.957 176.117 0.099 0.000 0.984 216 I CA -0.741 60.612 61.300 0.088 0.000 1.214 216 I CB 1.586 39.647 38.000 0.101 0.000 1.365 216 I HN 0.054 nan 8.210 nan 0.000 0.469 217 S N 4.724 120.471 115.700 0.078 0.000 2.499 217 S HA 0.613 5.083 4.470 0.000 0.000 0.279 217 S C -0.119 174.514 174.600 0.054 0.000 1.219 217 S CA -0.685 57.556 58.200 0.068 0.000 1.062 217 S CB 1.468 64.699 63.200 0.052 0.000 0.978 217 S HN 0.631 nan 8.310 nan 0.000 0.489 218 V N 0.642 120.578 119.914 0.036 0.000 2.876 218 V HA 0.841 4.961 4.120 0.000 0.000 0.312 218 V C 0.082 176.158 176.094 -0.030 0.000 1.085 218 V CA -1.161 61.137 62.300 -0.004 0.000 0.945 218 V CB 1.562 33.361 31.823 -0.042 0.000 1.017 218 V HN 0.838 nan 8.190 nan 0.000 0.428 219 S N 1.969 117.641 115.700 -0.045 0.000 2.603 219 S HA 0.253 4.723 4.470 0.000 0.000 0.268 219 S C 1.449 175.999 174.600 -0.083 0.000 1.317 219 S CA 0.184 58.355 58.200 -0.048 0.000 1.012 219 S CB 1.214 64.391 63.200 -0.038 0.000 0.926 219 S HN 1.979 nan 8.310 nan 0.000 0.539 220 S N 0.397 116.058 115.700 -0.065 0.000 2.399 220 S HA -0.213 4.257 4.470 0.000 0.000 0.231 220 S C 1.602 176.141 174.600 -0.101 0.000 1.022 220 S CA 1.220 59.374 58.200 -0.077 0.000 0.983 220 S CB -0.790 62.382 63.200 -0.046 0.000 0.803 220 S HN 0.889 nan 8.310 nan 0.000 0.480 221 E N 1.253 121.403 120.200 -0.084 0.000 2.106 221 E HA -0.164 4.186 4.350 0.000 0.000 0.192 221 E C 2.315 178.838 176.600 -0.128 0.000 0.984 221 E CA 1.288 57.637 56.400 -0.085 0.000 0.806 221 E CB -0.206 29.460 29.700 -0.057 0.000 0.750 221 E HN 0.741 nan 8.360 nan 0.000 0.458 222 Q N -0.395 119.310 119.800 -0.158 0.000 2.049 222 Q HA -0.095 4.246 4.340 0.000 0.000 0.198 222 Q C 2.319 178.046 176.000 -0.456 0.000 0.971 222 Q CA 1.533 57.199 55.803 -0.227 0.000 0.833 222 Q CB 0.144 28.768 28.738 -0.188 0.000 0.896 222 Q HN 0.226 nan 8.270 nan 0.000 0.434 223 V N 1.052 120.653 119.914 -0.523 0.000 2.626 223 V HA -0.211 3.909 4.120 0.000 0.000 0.252 223 V C 2.111 177.895 176.094 -0.517 0.000 1.067 223 V CA 0.984 62.805 62.300 -0.798 0.000 1.081 223 V CB -0.399 31.136 31.823 -0.481 0.000 0.686 223 V HN 0.265 nan 8.190 nan 0.000 0.468 224 L N 0.202 121.258 121.223 -0.278 0.000 2.079 224 L HA -0.152 4.188 4.340 0.000 0.000 0.210 224 L C 2.389 179.182 176.870 -0.129 0.000 1.081 224 L CA 1.863 56.613 54.840 -0.150 0.000 0.752 224 L CB -0.644 41.358 42.059 -0.095 0.000 0.896 224 L HN 0.254 nan 8.230 nan 0.000 0.433 225 K N -1.677 118.631 120.400 -0.154 0.000 2.283 225 K HA -0.132 4.188 4.320 0.000 0.000 0.202 225 K C 1.984 178.553 176.600 -0.051 0.000 1.048 225 K CA 0.782 57.014 56.287 -0.092 0.000 0.948 225 K CB -0.220 32.226 32.500 -0.090 0.000 0.742 225 K HN 0.189 nan 8.250 nan 0.000 0.458 226 F N 1.620 121.300 119.950 -0.450 0.000 2.134 226 F HA -0.083 4.445 4.527 0.003 0.000 0.299 226 F C 1.977 177.497 175.800 -0.468 0.000 1.097 226 F CA 1.066 58.600 58.000 -0.776 0.000 1.264 226 F CB -0.572 37.568 39.000 -1.434 0.000 1.001 226 F HN -0.063 nan 8.300 nan 0.000 0.479 227 R N 0.167 120.652 120.500 -0.024 0.000 2.339 227 R HA -0.061 4.279 4.340 0.000 0.000 0.199 227 R C 1.452 177.814 176.300 0.103 0.000 1.018 227 R CA 0.474 56.674 56.100 0.167 0.000 1.036 227 R CB -0.229 30.163 30.300 0.152 0.000 0.899 227 R HN 0.267 nan 8.270 nan 0.000 0.473 228 K N 0.248 120.667 120.400 0.032 0.000 2.374 228 K HA 0.160 4.480 4.320 0.000 0.000 0.196 228 K C 0.240 176.842 176.600 0.003 0.000 1.023 228 K CA 0.029 56.322 56.287 0.010 0.000 1.103 228 K CB 0.416 32.903 32.500 -0.021 0.000 0.848 228 K HN 0.079 nan 8.250 nan 0.000 0.528 229 L N 1.598 122.835 121.223 0.023 0.000 2.456 229 L HA 0.137 4.477 4.340 0.000 0.000 0.257 229 L C 0.113 176.976 176.870 -0.011 0.000 1.162 229 L CA -0.502 54.346 54.840 0.014 0.000 0.808 229 L CB 0.386 42.493 42.059 0.079 0.000 1.136 229 L HN 0.091 nan 8.230 nan 0.000 0.466 230 N N 0.015 118.699 118.700 -0.027 0.000 2.272 230 N HA 0.284 5.024 4.740 0.000 0.000 0.305 230 N C 0.209 175.709 175.510 -0.015 0.000 1.103 230 N CA -0.597 52.431 53.050 -0.036 0.000 0.791 230 N CB 1.731 40.229 38.487 0.018 0.000 1.356 230 N HN 0.339 nan 8.380 nan 0.000 0.486 231 F N 0.488 120.473 119.950 0.058 0.000 2.234 231 F HA -0.018 4.510 4.527 0.000 0.000 0.296 231 F C 1.594 177.379 175.800 -0.026 0.000 1.089 231 F CA 0.393 58.407 58.000 0.025 0.000 1.343 231 F CB -0.203 38.823 39.000 0.043 0.000 1.040 231 F HN 0.459 nan 8.300 nan 0.000 0.498 232 N N 0.762 119.571 118.700 0.183 0.000 2.381 232 N HA 0.174 4.914 4.740 0.000 0.000 0.254 232 N C 0.424 175.950 175.510 0.026 0.000 1.264 232 N CA 0.296 53.389 53.050 0.073 0.000 0.942 232 N CB 0.530 39.056 38.487 0.065 0.000 1.190 232 N HN 0.100 nan 8.380 nan 0.000 0.495 233 G N -0.867 107.931 108.800 -0.004 0.000 2.528 233 G HA2 0.158 4.118 3.960 0.000 0.000 0.289 233 G HA3 0.158 4.118 3.960 0.000 0.000 0.289 233 G C -0.420 174.474 174.900 -0.009 0.000 1.192 233 G CA -0.585 44.504 45.100 -0.017 0.000 0.921 233 G HN 0.764 nan 8.290 nan 0.000 0.512 234 E N -0.526 119.666 120.200 -0.014 0.000 2.442 234 E HA 0.345 4.695 4.350 0.000 0.000 0.262 234 E C 1.000 177.595 176.600 -0.008 0.000 1.004 234 E CA 0.701 57.095 56.400 -0.010 0.000 0.928 234 E CB 0.079 29.770 29.700 -0.015 0.000 0.937 234 E HN 1.175 nan 8.360 nan 0.000 0.446 235 G N 3.395 112.192 108.800 -0.004 0.000 2.385 235 G HA2 -0.262 3.698 3.960 0.000 0.000 0.294 235 G HA3 -0.262 3.698 3.960 0.000 0.000 0.294 235 G C -0.385 174.514 174.900 -0.002 0.000 1.070 235 G CA 0.686 45.784 45.100 -0.003 0.000 1.172 235 G HN 0.579 nan 8.290 nan 0.000 0.516 236 E N -0.930 119.272 120.200 0.004 0.000 2.439 236 E HA 0.345 4.695 4.350 0.000 0.000 0.279 236 E C -2.861 173.749 176.600 0.016 0.000 1.077 236 E CA -1.966 54.438 56.400 0.007 0.000 0.849 236 E CB 1.350 31.052 29.700 0.003 0.000 1.408 236 E HN 0.062 nan 8.360 nan 0.000 0.457 237 P HA -0.027 nan 4.420 nan 0.000 0.261 237 P C -0.906 176.420 177.300 0.044 0.000 1.203 237 P CA 0.376 63.494 63.100 0.029 0.000 0.767 237 P CB 0.244 31.961 31.700 0.029 0.000 0.785 238 E N 4.093 124.320 120.200 0.045 0.000 2.417 238 E HA -0.009 4.341 4.350 0.000 0.000 0.261 238 E C -0.331 176.319 176.600 0.083 0.000 1.000 238 E CA -0.111 56.323 56.400 0.056 0.000 0.919 238 E CB 0.372 30.098 29.700 0.044 0.000 0.955 238 E HN 0.472 nan 8.360 nan 0.000 0.455 239 E N 5.505 125.774 120.200 0.116 0.000 2.409 239 E HA 0.231 4.581 4.350 0.000 0.000 0.259 239 E C -0.494 176.217 176.600 0.185 0.000 0.932 239 E CA -0.652 55.856 56.400 0.180 0.000 0.809 239 E CB 0.711 30.553 29.700 0.238 0.000 1.341 239 E HN 0.430 nan 8.360 nan 0.000 0.405 240 L N 3.092 124.385 121.223 0.117 0.000 2.525 240 L HA 0.055 4.395 4.340 0.000 0.000 0.278 240 L C 0.744 177.515 176.870 -0.166 0.000 1.218 240 L CA 0.360 55.215 54.840 0.026 0.000 0.878 240 L CB 0.386 42.486 42.059 0.068 0.000 1.127 240 L HN 0.681 nan 8.230 nan 0.000 0.492 241 M N 6.085 125.449 119.600 -0.393 0.000 2.557 241 M HA 0.319 4.799 4.480 0.000 0.000 0.328 241 M C -0.803 175.355 176.300 -0.236 0.000 1.423 241 M CA -0.336 54.398 55.300 -0.943 0.000 1.418 241 M CB -0.108 32.139 32.600 -0.589 0.000 1.381 241 M HN 0.430 nan 8.290 nan 0.000 0.467 242 V N 0.831 120.636 119.914 -0.183 0.000 3.049 242 V HA 0.565 4.685 4.120 0.000 0.000 0.309 242 V C -0.499 175.608 176.094 0.022 0.000 1.148 242 V CA -0.971 61.353 62.300 0.041 0.000 0.990 242 V CB 1.957 33.908 31.823 0.214 0.000 1.039 242 V HN 0.732 nan 8.190 nan 0.000 0.430 243 D N 2.398 122.828 120.400 0.050 0.000 2.699 243 D HA -0.146 4.494 4.640 0.000 0.000 0.239 243 D C 0.244 176.344 176.300 -0.334 0.000 1.136 243 D CA 1.330 55.379 54.000 0.081 0.000 0.668 243 D CB -0.838 40.002 40.800 0.068 0.000 1.060 243 D HN 1.075 nan 8.370 nan 0.000 0.429 244 N N 0.311 118.741 118.700 -0.450 0.000 2.758 244 N HA 0.057 4.797 4.740 0.000 0.000 0.293 244 N C -0.056 175.122 175.510 -0.554 0.000 1.273 244 N CA -0.572 51.794 53.050 -1.140 0.000 1.022 244 N CB -0.370 37.595 38.487 -0.869 0.000 1.334 244 N HN 0.436 nan 8.380 nan 0.000 0.519 245 W N -0.422 120.752 121.300 -0.210 0.000 2.761 245 W HA 0.555 5.217 4.660 0.003 0.000 0.340 245 W C -0.451 176.169 176.519 0.168 0.000 1.072 245 W CA -1.094 56.286 57.345 0.058 0.000 1.215 245 W CB 0.738 30.221 29.460 0.039 0.000 1.420 245 W HN -0.152 nan 8.180 nan 0.000 0.519 246 R N 2.739 123.439 120.500 0.335 0.000 2.368 246 R HA 0.438 4.778 4.340 0.000 0.000 0.302 246 R C -2.306 174.117 176.300 0.206 0.000 1.002 246 R CA -1.528 54.654 56.100 0.137 0.000 0.929 246 R CB 1.305 31.704 30.300 0.166 0.000 1.073 246 R HN 0.089 nan 8.270 nan 0.000 0.464 247 P HA 0.004 nan 4.420 nan 0.000 0.270 247 P C -1.117 176.220 177.300 0.062 0.000 1.223 247 P CA -0.052 63.150 63.100 0.169 0.000 0.785 247 P CB 0.648 32.370 31.700 0.035 0.000 0.923 248 A N 2.312 125.158 122.820 0.043 0.000 2.511 248 A HA 0.146 4.466 4.320 0.000 0.000 0.242 248 A C 0.188 177.743 177.584 -0.047 0.000 1.069 248 A CA 0.162 52.175 52.037 -0.040 0.000 0.763 248 A CB -0.324 18.648 19.000 -0.047 0.000 1.001 248 A HN 0.401 nan 8.150 nan 0.000 0.498 249 Q N 0.996 120.755 119.800 -0.068 0.000 2.204 249 Q HA 0.445 4.785 4.340 0.000 0.000 0.254 249 Q C -2.500 173.468 176.000 -0.054 0.000 0.981 249 Q CA -2.133 53.642 55.803 -0.048 0.000 0.897 249 Q CB 0.153 28.875 28.738 -0.026 0.000 1.273 249 Q HN 0.468 nan 8.270 nan 0.000 0.464 250 P HA -0.043 nan 4.420 nan 0.000 0.264 250 P C 0.520 177.798 177.300 -0.037 0.000 1.193 250 P CA 0.033 63.110 63.100 -0.038 0.000 0.763 250 P CB 0.428 32.111 31.700 -0.027 0.000 0.810 251 L N 3.759 124.951 121.223 -0.052 0.000 2.141 251 L HA -0.124 4.217 4.340 0.000 0.000 0.209 251 L C 1.014 177.875 176.870 -0.015 0.000 1.094 251 L CA 1.658 56.464 54.840 -0.057 0.000 0.763 251 L CB -0.453 41.558 42.059 -0.080 0.000 0.908 251 L HN 0.332 nan 8.230 nan 0.000 0.437 252 K N -0.897 119.496 120.400 -0.011 0.000 1.909 252 K HA -0.311 4.009 4.320 0.000 0.000 0.242 252 K C 0.465 177.070 176.600 0.008 0.000 1.617 252 K CA 1.763 58.052 56.287 0.003 0.000 0.522 252 K CB -1.668 30.842 32.500 0.017 0.000 0.770 252 K HN 0.291 nan 8.250 nan 0.000 0.792 253 N N 2.052 120.764 118.700 0.020 0.000 2.466 253 N HA 0.105 4.845 4.740 0.000 0.000 0.251 253 N C -0.285 175.246 175.510 0.036 0.000 1.164 253 N CA 0.146 53.210 53.050 0.023 0.000 0.888 253 N CB 0.189 38.690 38.487 0.024 0.000 1.177 253 N HN 0.143 nan 8.380 nan 0.000 0.498 254 R N 0.595 121.119 120.500 0.039 0.000 2.598 254 R HA 0.332 4.672 4.340 0.000 0.000 0.279 254 R C -0.136 176.192 176.300 0.047 0.000 0.984 254 R CA -0.685 55.454 56.100 0.065 0.000 0.999 254 R CB 1.097 31.459 30.300 0.103 0.000 1.114 254 R HN 0.298 nan 8.270 nan 0.000 0.493 255 Q N 2.154 121.998 119.800 0.073 0.000 2.331 255 Q HA 0.444 4.784 4.340 0.000 0.000 0.267 255 Q C -0.791 175.268 176.000 0.098 0.000 1.006 255 Q CA -0.605 55.234 55.803 0.060 0.000 0.818 255 Q CB 1.653 30.423 28.738 0.054 0.000 1.276 255 Q HN 0.481 nan 8.270 nan 0.000 0.450 256 I N 2.831 123.442 120.570 0.068 0.000 2.352 256 I HA 0.242 4.412 4.170 0.000 0.000 0.290 256 I C -0.087 176.122 176.117 0.153 0.000 1.036 256 I CA -0.454 60.919 61.300 0.122 0.000 1.336 256 I CB 0.832 38.837 38.000 0.007 0.000 1.407 256 I HN 0.504 nan 8.210 nan 0.000 0.497 257 K N 5.172 125.698 120.400 0.210 0.000 2.123 257 K HA 0.788 5.108 4.320 0.000 0.000 0.259 257 K C -0.617 176.104 176.600 0.202 0.000 0.960 257 K CA -0.690 55.689 56.287 0.154 0.000 0.872 257 K CB 2.089 34.654 32.500 0.108 0.000 1.079 257 K HN 0.663 nan 8.250 nan 0.000 0.440 258 A N 0.665 123.515 122.820 0.050 0.000 2.350 258 A HA 0.304 4.624 4.320 0.000 0.000 0.324 258 A C 0.560 178.008 177.584 -0.228 0.000 1.118 258 A CA -0.668 51.263 52.037 -0.177 0.000 0.783 258 A CB 1.092 19.781 19.000 -0.519 0.000 1.236 258 A HN 0.767 nan 8.150 nan 0.000 0.457 259 S N 0.612 116.094 115.700 -0.363 0.000 2.593 259 S HA 0.322 4.792 4.470 0.000 0.000 0.217 259 S C 0.107 174.752 174.600 0.074 0.000 0.966 259 S CA 0.152 58.178 58.200 -0.290 0.000 0.914 259 S CB -0.754 61.892 63.200 -0.924 0.000 0.776 259 S HN 1.088 nan 8.310 nan 0.000 0.523 260 F N -0.429 119.467 119.950 -0.090 0.000 2.603 260 F HA 0.809 5.336 4.527 0.001 0.000 0.317 260 F C -0.245 175.321 175.800 -0.390 0.000 1.066 260 F CA -1.746 56.125 58.000 -0.216 0.000 0.941 260 F CB 0.986 39.823 39.000 -0.271 0.000 1.291 260 F HN -0.317 nan 8.300 nan 0.000 0.472 261 K N 0.000 120.077 120.400 -0.539 0.000 2.780 261 K HA 0.000 4.320 4.320 0.000 0.000 0.191 261 K CA 0.000 55.922 56.287 -0.609 0.000 0.838 261 K CB 0.000 32.141 32.500 -0.598 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543