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 3mds_1_A DATA FIRST_RESID 1 DATA SEQUENCE PYPFKLPDLG YPYEALEPHI DAKTMEIHHQ KHHGAYVTNL NAALEKYPYL DATA SEQUENCE HGVEVEVLLR HLAALPQDIQ TAVRNNGGGH LNHSLFWRLL TPGGAKEPVG DATA SEQUENCE ELKKAIDEQF GGFQALKEKL TQAAMGRFGS GWAWLVKDPF GKLHVLSTPN DATA SEQUENCE QDNPVMEGFT PIVGIDVWEH AYYLKYQNRR ADYLQAIWNV LNWDVAEEFF DATA SEQUENCE KKA 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.649 177.300 -1.085 0.000 1.155 1 P CA 0.000 62.806 63.100 -0.489 0.000 0.800 1 P CB 0.000 31.634 31.700 -0.110 0.000 0.726 2 Y N 1.802 121.520 120.300 -0.971 0.000 2.712 2 Y HA 0.381 4.933 4.550 0.004 0.000 0.333 2 Y C -1.929 173.669 175.900 -0.502 0.000 1.225 2 Y CA -0.287 57.342 58.100 -0.785 0.000 1.499 2 Y CB 0.046 38.208 38.460 -0.496 0.000 1.288 2 Y HN 0.106 nan 8.280 nan 0.000 0.575 3 P HA 0.164 nan 4.420 nan 0.000 0.281 3 P C -1.231 175.647 177.300 -0.703 0.000 1.252 3 P CA -0.080 62.295 63.100 -1.207 0.000 0.778 3 P CB 0.328 31.492 31.700 -0.893 0.000 0.895 4 F N 2.093 121.848 119.950 -0.326 0.000 2.410 4 F HA 0.366 4.896 4.527 0.004 0.000 0.334 4 F C 1.235 176.903 175.800 -0.220 0.000 1.134 4 F CA 0.390 58.262 58.000 -0.214 0.000 1.227 4 F CB 0.605 39.437 39.000 -0.280 0.000 1.194 4 F HN 0.030 nan 8.300 nan 0.000 0.571 5 K N 1.729 122.153 120.400 0.040 0.000 2.318 5 K HA 0.426 4.749 4.320 0.004 0.000 0.249 5 K C -1.404 175.212 176.600 0.028 0.000 0.942 5 K CA -1.146 55.138 56.287 -0.006 0.000 0.808 5 K CB 1.908 34.407 32.500 -0.003 0.000 1.189 5 K HN 0.494 nan 8.250 nan 0.000 0.428 6 L N 5.595 126.780 121.223 -0.064 0.000 2.477 6 L HA 0.241 4.584 4.340 0.004 0.000 0.272 6 L C -1.998 174.876 176.870 0.007 0.000 1.157 6 L CA -0.718 54.031 54.840 -0.152 0.000 0.889 6 L CB 0.109 42.008 42.059 -0.266 0.000 1.158 6 L HN 0.435 nan 8.230 nan 0.000 0.473 7 P HA 0.104 nan 4.420 nan 0.000 0.274 7 P C -1.032 176.393 177.300 0.208 0.000 1.231 7 P CA -0.421 62.809 63.100 0.216 0.000 0.790 7 P CB 0.513 32.421 31.700 0.346 0.000 0.951 8 D N 1.290 121.750 120.400 0.101 0.000 2.443 8 D HA -0.052 4.591 4.640 0.004 0.000 0.239 8 D C 1.351 177.553 176.300 -0.162 0.000 1.136 8 D CA -0.191 53.796 54.000 -0.022 0.000 0.879 8 D CB 0.827 41.587 40.800 -0.066 0.000 1.195 8 D HN 0.213 nan 8.370 nan 0.000 0.443 9 L N 2.424 123.279 121.223 -0.613 0.000 1.994 9 L HA -0.051 4.292 4.340 0.004 0.000 0.208 9 L C 1.714 178.111 176.870 -0.787 0.000 1.071 9 L CA 2.581 56.807 54.840 -1.024 0.000 0.745 9 L CB -0.659 40.508 42.059 -1.487 0.000 0.892 9 L HN 0.802 nan 8.230 nan 0.000 0.431 10 G N -3.206 105.222 108.800 -0.620 0.000 2.218 10 G HA2 -0.244 3.719 3.960 0.004 0.000 0.216 10 G HA3 -0.244 3.719 3.960 0.004 0.000 0.216 10 G C 0.036 174.830 174.900 -0.177 0.000 0.994 10 G CA 0.087 45.000 45.100 -0.311 0.000 0.637 10 G HN 0.697 nan 8.290 nan 0.000 0.505 11 Y N -2.071 118.115 120.300 -0.191 0.000 2.656 11 Y HA 0.723 5.276 4.550 0.004 0.000 0.334 11 Y C -2.847 172.903 175.900 -0.250 0.000 1.179 11 Y CA -2.829 55.174 58.100 -0.162 0.000 1.050 11 Y CB -0.189 38.213 38.460 -0.097 0.000 1.308 11 Y HN 0.046 nan 8.280 nan 0.000 0.456 12 P HA 0.090 nan 4.420 nan 0.000 0.269 12 P C 0.002 177.274 177.300 -0.046 0.000 1.209 12 P CA 0.076 63.096 63.100 -0.133 0.000 0.776 12 P CB 0.447 32.132 31.700 -0.025 0.000 0.876 13 Y N 1.091 121.390 120.300 -0.002 0.000 2.298 13 Y HA -0.212 4.340 4.550 0.004 0.000 0.287 13 Y C 1.970 177.916 175.900 0.076 0.000 1.164 13 Y CA 1.615 59.724 58.100 0.016 0.000 1.229 13 Y CB -0.906 37.547 38.460 -0.012 0.000 0.977 13 Y HN 0.499 nan 8.280 nan 0.000 0.538 14 E N -0.432 119.887 120.200 0.200 0.000 2.476 14 E HA 0.202 4.555 4.350 0.004 0.000 0.191 14 E C 1.836 178.503 176.600 0.111 0.000 1.064 14 E CA 0.510 56.993 56.400 0.138 0.000 0.866 14 E CB -0.074 29.682 29.700 0.094 0.000 0.952 14 E HN 0.291 nan 8.360 nan 0.000 0.492 15 A N 1.436 124.335 122.820 0.132 0.000 2.070 15 A HA -0.036 4.287 4.320 0.004 0.000 0.220 15 A C 1.984 179.600 177.584 0.054 0.000 1.159 15 A CA 0.688 52.772 52.037 0.078 0.000 0.656 15 A CB -0.366 18.677 19.000 0.072 0.000 0.800 15 A HN 0.357 nan 8.150 nan 0.000 0.453 16 L N -0.068 121.215 121.223 0.100 0.000 2.667 16 L HA 0.144 4.487 4.340 0.004 0.000 0.232 16 L C -0.033 176.917 176.870 0.134 0.000 1.138 16 L CA -0.426 54.485 54.840 0.119 0.000 0.921 16 L CB -0.179 41.962 42.059 0.137 0.000 1.180 16 L HN 0.225 nan 8.230 nan 0.000 0.487 17 E N 2.468 122.713 120.200 0.075 0.000 2.415 17 E HA 0.033 4.385 4.350 0.004 0.000 0.262 17 E C -1.428 175.098 176.600 -0.123 0.000 1.038 17 E CA -0.881 55.522 56.400 0.004 0.000 0.921 17 E CB 0.826 30.531 29.700 0.009 0.000 0.950 17 E HN 0.054 nan 8.360 nan 0.000 0.438 18 P HA 0.037 nan 4.420 nan 0.000 0.261 18 P C 0.574 177.790 177.300 -0.140 0.000 1.268 18 P CA 0.391 63.371 63.100 -0.200 0.000 0.833 18 P CB 0.332 31.915 31.700 -0.195 0.000 1.231 19 H N 0.729 119.876 119.070 0.129 0.000 2.321 19 H HA 0.114 4.673 4.556 0.004 0.000 0.300 19 H C 1.093 176.596 175.328 0.291 0.000 1.087 19 H CA 0.950 57.115 56.048 0.195 0.000 1.319 19 H CB 0.034 29.872 29.762 0.127 0.000 1.379 19 H HN 0.227 nan 8.280 nan 0.000 0.501 20 I N 2.734 123.506 120.570 0.338 0.000 2.533 20 I HA 0.058 4.231 4.170 0.004 0.000 0.290 20 I C -0.334 175.913 176.117 0.218 0.000 1.056 20 I CA -1.014 60.492 61.300 0.344 0.000 1.057 20 I CB 2.431 40.657 38.000 0.377 0.000 1.240 20 I HN 0.089 nan 8.210 nan 0.000 0.423 21 D N 5.442 125.941 120.400 0.165 0.000 2.357 21 D HA 0.126 4.769 4.640 0.004 0.000 0.242 21 D C 0.860 177.235 176.300 0.125 0.000 1.153 21 D CA -0.415 53.643 54.000 0.097 0.000 0.918 21 D CB 1.763 42.587 40.800 0.040 0.000 1.181 21 D HN 0.582 nan 8.370 nan 0.000 0.435 22 A N 1.696 124.574 122.820 0.097 0.000 1.930 22 A HA -0.203 4.120 4.320 0.004 0.000 0.217 22 A C 2.102 179.710 177.584 0.039 0.000 1.175 22 A CA 1.580 53.682 52.037 0.108 0.000 0.627 22 A CB -0.597 18.465 19.000 0.103 0.000 0.815 22 A HN 0.712 nan 8.150 nan 0.000 0.443 23 K N -0.827 119.583 120.400 0.016 0.000 2.057 23 K HA -0.134 4.189 4.320 0.004 0.000 0.207 23 K C 1.988 178.587 176.600 -0.001 0.000 1.049 23 K CA 1.811 58.083 56.287 -0.026 0.000 0.931 23 K CB -0.281 32.212 32.500 -0.012 0.000 0.714 23 K HN 0.441 nan 8.250 nan 0.000 0.440 24 T N 1.432 116.029 114.554 0.072 0.000 2.746 24 T HA -0.118 4.235 4.350 0.004 0.000 0.267 24 T C 1.797 176.631 174.700 0.223 0.000 1.039 24 T CA 1.244 63.430 62.100 0.144 0.000 1.142 24 T CB -0.036 68.941 68.868 0.181 0.000 0.866 24 T HN 0.167 nan 8.240 nan 0.000 0.444 25 M N 1.079 120.808 119.600 0.216 0.000 2.108 25 M HA -0.082 4.401 4.480 0.004 0.000 0.261 25 M C 2.294 178.626 176.300 0.054 0.000 1.066 25 M CA 1.498 56.948 55.300 0.250 0.000 1.107 25 M CB -1.077 31.702 32.600 0.299 0.000 1.356 25 M HN 0.396 nan 8.290 nan 0.000 0.406 26 E N 0.628 120.659 120.200 -0.283 0.000 2.028 26 E HA -0.146 4.206 4.350 0.004 0.000 0.191 26 E C 2.055 178.523 176.600 -0.219 0.000 0.988 26 E CA 1.122 57.111 56.400 -0.685 0.000 0.799 26 E CB -0.010 29.127 29.700 -0.938 0.000 0.755 26 E HN 0.463 nan 8.360 nan 0.000 0.447 27 I N 0.196 120.713 120.570 -0.087 0.000 2.226 27 I HA -0.267 3.906 4.170 0.004 0.000 0.245 27 I C 2.561 178.772 176.117 0.156 0.000 1.100 27 I CA 1.393 62.686 61.300 -0.013 0.000 1.374 27 I CB -0.491 37.516 38.000 0.013 0.000 1.057 27 I HN 0.324 nan 8.210 nan 0.000 0.413 28 H N -0.348 118.835 119.070 0.188 0.000 2.352 28 H HA -0.255 4.304 4.556 0.005 0.000 0.299 28 H C 2.460 178.031 175.328 0.406 0.000 1.097 28 H CA 1.795 58.063 56.048 0.368 0.000 1.311 28 H CB 0.121 30.225 29.762 0.569 0.000 1.377 28 H HN 0.369 nan 8.280 nan 0.000 0.504 29 H N -0.106 119.057 119.070 0.155 0.000 2.294 29 H HA -0.080 4.478 4.556 0.004 0.000 0.306 29 H C 2.072 177.398 175.328 -0.002 0.000 1.065 29 H CA 1.192 57.193 56.048 -0.079 0.000 1.343 29 H CB 0.427 29.880 29.762 -0.515 0.000 1.396 29 H HN 0.398 nan 8.280 nan 0.000 0.506 30 Q N 0.469 120.193 119.800 -0.126 0.000 2.079 30 Q HA -0.072 4.271 4.340 0.004 0.000 0.200 30 Q C 2.245 178.131 176.000 -0.190 0.000 0.974 30 Q CA 0.996 56.689 55.803 -0.182 0.000 0.840 30 Q CB 0.089 28.773 28.738 -0.089 0.000 0.898 30 Q HN 0.382 nan 8.270 nan 0.000 0.430 31 K N -0.533 119.758 120.400 -0.182 0.000 2.121 31 K HA 0.039 4.362 4.320 0.004 0.000 0.203 31 K C 2.047 178.412 176.600 -0.392 0.000 1.041 31 K CA 0.801 56.915 56.287 -0.289 0.000 0.969 31 K CB -0.506 31.779 32.500 -0.358 0.000 0.799 31 K HN 0.304 nan 8.250 nan 0.000 0.456 32 H N 0.129 119.049 119.070 -0.250 0.000 2.268 32 H HA -0.058 4.500 4.556 0.004 0.000 0.304 32 H C 2.239 177.221 175.328 -0.576 0.000 1.064 32 H CA 1.614 57.378 56.048 -0.473 0.000 1.316 32 H CB -0.407 29.084 29.762 -0.451 0.000 1.386 32 H HN 0.426 nan 8.280 nan 0.000 0.496 33 H N 0.056 118.995 119.070 -0.218 0.000 2.353 33 H HA -0.106 4.452 4.556 0.004 0.000 0.300 33 H C 2.361 177.624 175.328 -0.109 0.000 1.090 33 H CA 0.690 56.693 56.048 -0.076 0.000 1.327 33 H CB -0.028 29.863 29.762 0.217 0.000 1.383 33 H HN 0.399 nan 8.280 nan 0.000 0.508 34 G N 0.105 108.823 108.800 -0.136 0.000 2.442 34 G HA2 -0.324 3.639 3.960 0.004 0.000 0.219 34 G HA3 -0.324 3.639 3.960 0.004 0.000 0.219 34 G C 1.818 176.629 174.900 -0.149 0.000 1.141 34 G CA 0.802 45.788 45.100 -0.191 0.000 0.763 34 G HN 0.554 nan 8.290 nan 0.000 0.554 35 A N -0.012 122.671 122.820 -0.228 0.000 1.898 35 A HA 0.096 4.419 4.320 0.004 0.000 0.216 35 A C 2.226 179.739 177.584 -0.118 0.000 1.181 35 A CA 1.445 53.349 52.037 -0.221 0.000 0.620 35 A CB -0.544 18.257 19.000 -0.331 0.000 0.819 35 A HN 0.356 nan 8.150 nan 0.000 0.442 36 Y N 0.015 120.337 120.300 0.036 0.000 2.181 36 Y HA -0.153 4.400 4.550 0.004 0.000 0.288 36 Y C 2.623 178.543 175.900 0.034 0.000 1.146 36 Y CA 0.836 58.970 58.100 0.056 0.000 1.164 36 Y CB -1.128 37.385 38.460 0.089 0.000 0.982 36 Y HN 0.088 nan 8.280 nan 0.000 0.515 37 V N -0.691 119.322 119.914 0.164 0.000 2.295 37 V HA -0.307 3.816 4.120 0.004 0.000 0.246 37 V C 2.256 178.351 176.094 0.003 0.000 1.049 37 V CA 2.400 64.696 62.300 -0.007 0.000 1.024 37 V CB -1.156 30.615 31.823 -0.087 0.000 0.648 37 V HN 0.419 nan 8.190 nan 0.000 0.447 38 T N 0.518 115.070 114.554 -0.003 0.000 2.652 38 T HA -0.197 4.155 4.350 0.004 0.000 0.267 38 T C 1.832 176.557 174.700 0.043 0.000 1.039 38 T CA 1.866 63.966 62.100 0.001 0.000 1.153 38 T CB -0.410 68.443 68.868 -0.025 0.000 0.863 38 T HN 0.433 nan 8.240 nan 0.000 0.428 39 N N 1.127 119.865 118.700 0.062 0.000 2.166 39 N HA -0.019 4.724 4.740 0.004 0.000 0.186 39 N C 1.733 177.307 175.510 0.106 0.000 1.019 39 N CA 0.566 53.670 53.050 0.090 0.000 0.856 39 N CB -0.657 37.900 38.487 0.115 0.000 0.993 39 N HN 0.214 nan 8.380 nan 0.000 0.426 40 L N 1.610 122.892 121.223 0.099 0.000 2.017 40 L HA -0.060 4.283 4.340 0.004 0.000 0.208 40 L C 1.551 178.534 176.870 0.187 0.000 1.073 40 L CA 1.697 56.592 54.840 0.091 0.000 0.745 40 L CB -0.793 41.252 42.059 -0.023 0.000 0.894 40 L HN 0.063 nan 8.230 nan 0.000 0.432 41 N N 0.128 118.949 118.700 0.202 0.000 2.142 41 N HA -0.109 4.633 4.740 0.004 0.000 0.186 41 N C 1.840 177.525 175.510 0.291 0.000 1.023 41 N CA 1.507 54.737 53.050 0.300 0.000 0.852 41 N CB -0.472 38.076 38.487 0.101 0.000 0.998 41 N HN 0.527 nan 8.380 nan 0.000 0.424 42 A N 0.955 123.877 122.820 0.170 0.000 1.902 42 A HA -0.005 4.317 4.320 0.004 0.000 0.217 42 A C 2.360 180.029 177.584 0.142 0.000 1.181 42 A CA 1.949 54.067 52.037 0.135 0.000 0.623 42 A CB -0.770 18.285 19.000 0.091 0.000 0.818 42 A HN 0.321 nan 8.150 nan 0.000 0.443 43 A N -0.311 122.601 122.820 0.154 0.000 1.873 43 A HA 0.001 4.324 4.320 0.004 0.000 0.215 43 A C 2.120 179.826 177.584 0.203 0.000 1.186 43 A CA 1.471 53.605 52.037 0.162 0.000 0.616 43 A CB -0.574 18.511 19.000 0.142 0.000 0.823 43 A HN 0.462 nan 8.150 nan 0.000 0.442 44 L N -0.785 120.563 121.223 0.208 0.000 2.291 44 L HA -0.108 4.235 4.340 0.004 0.000 0.214 44 L C 2.466 179.368 176.870 0.053 0.000 1.120 44 L CA 1.075 56.019 54.840 0.174 0.000 0.799 44 L CB -0.465 41.714 42.059 0.199 0.000 0.925 44 L HN 0.555 nan 8.230 nan 0.000 0.446 45 E N 1.297 121.517 120.200 0.033 0.000 2.147 45 E HA -0.252 4.100 4.350 0.004 0.000 0.199 45 E C 1.585 178.175 176.600 -0.017 0.000 1.005 45 E CA 1.462 57.856 56.400 -0.011 0.000 0.810 45 E CB 0.168 29.941 29.700 0.123 0.000 0.736 45 E HN 0.414 nan 8.360 nan 0.000 0.460 46 K N -0.365 119.969 120.400 -0.111 0.000 2.487 46 K HA -0.081 4.242 4.320 0.004 0.000 0.192 46 K C -0.340 175.864 176.600 -0.660 0.000 1.027 46 K CA 0.443 56.508 56.287 -0.369 0.000 1.054 46 K CB -0.076 32.139 32.500 -0.475 0.000 0.824 46 K HN 0.182 nan 8.250 nan 0.000 0.510 47 Y N 0.572 120.818 120.300 -0.089 0.000 2.705 47 Y HA 0.307 4.859 4.550 0.004 0.000 0.355 47 Y C -1.931 173.650 175.900 -0.531 0.000 1.039 47 Y CA -2.682 55.320 58.100 -0.164 0.000 1.233 47 Y CB 1.843 40.214 38.460 -0.148 0.000 1.103 47 Y HN -0.085 nan 8.280 nan 0.000 0.624 48 P HA -0.245 nan 4.420 nan 0.000 0.217 48 P C 1.417 178.411 177.300 -0.509 0.000 1.148 48 P CA 1.581 64.114 63.100 -0.945 0.000 0.828 48 P CB -0.090 31.397 31.700 -0.355 0.000 0.783 49 Y N -1.272 118.886 120.300 -0.237 0.000 2.497 49 Y HA -0.002 4.550 4.550 0.004 0.000 0.292 49 Y C 1.393 177.249 175.900 -0.073 0.000 1.137 49 Y CA 0.800 58.832 58.100 -0.112 0.000 1.285 49 Y CB -1.487 36.941 38.460 -0.053 0.000 0.991 49 Y HN -0.109 nan 8.280 nan 0.000 0.556 50 L N 0.036 120.892 121.223 -0.612 0.000 2.607 50 L HA 0.114 4.457 4.340 0.004 0.000 0.228 50 L C 1.533 178.389 176.870 -0.024 0.000 1.123 50 L CA 0.145 54.757 54.840 -0.379 0.000 0.890 50 L CB -0.538 41.270 42.059 -0.418 0.000 1.103 50 L HN 0.372 nan 8.230 nan 0.000 0.468 51 H N -0.224 118.767 119.070 -0.132 0.000 2.521 51 H HA -0.019 4.539 4.556 0.004 0.000 0.286 51 H C 1.806 177.136 175.328 0.003 0.000 1.034 51 H CA 0.551 56.559 56.048 -0.068 0.000 1.278 51 H CB 0.370 30.080 29.762 -0.087 0.000 1.386 51 H HN 0.404 nan 8.280 nan 0.000 0.567 52 G N 0.659 109.528 108.800 0.114 0.000 3.575 52 G HA2 0.235 4.198 3.960 0.004 0.000 0.273 52 G HA3 0.235 4.198 3.960 0.004 0.000 0.273 52 G C -0.142 174.799 174.900 0.067 0.000 1.053 52 G CA -0.170 44.974 45.100 0.073 0.000 0.803 52 G HN -0.020 nan 8.290 nan 0.000 0.528 53 V N 1.161 121.130 119.914 0.093 0.000 2.439 53 V HA 0.302 4.424 4.120 0.004 0.000 0.282 53 V C -0.012 176.203 176.094 0.201 0.000 1.039 53 V CA -1.186 61.180 62.300 0.109 0.000 0.913 53 V CB 1.713 33.585 31.823 0.081 0.000 0.983 53 V HN 0.139 nan 8.190 nan 0.000 0.460 54 E N 1.975 122.282 120.200 0.177 0.000 2.404 54 E HA 0.064 4.416 4.350 0.004 0.000 0.261 54 E C 1.040 177.784 176.600 0.239 0.000 1.074 54 E CA 0.031 56.576 56.400 0.242 0.000 0.917 54 E CB 1.680 31.467 29.700 0.146 0.000 0.965 54 E HN 0.442 nan 8.360 nan 0.000 0.433 55 V N 3.058 123.120 119.914 0.247 0.000 2.490 55 V HA -0.287 3.836 4.120 0.004 0.000 0.250 55 V C 1.518 177.606 176.094 -0.009 0.000 1.061 55 V CA 2.173 64.486 62.300 0.022 0.000 1.064 55 V CB -0.111 31.609 31.823 -0.171 0.000 0.670 55 V HN 0.562 nan 8.190 nan 0.000 0.461 56 E N -0.176 120.024 120.200 -0.001 0.000 2.077 56 E HA -0.169 4.184 4.350 0.004 0.000 0.193 56 E C 2.113 178.709 176.600 -0.006 0.000 0.989 56 E CA 1.696 58.072 56.400 -0.041 0.000 0.800 56 E CB -0.412 29.261 29.700 -0.045 0.000 0.746 56 E HN 0.539 nan 8.360 nan 0.000 0.452 57 V N 0.750 120.695 119.914 0.052 0.000 2.358 57 V HA -0.218 3.904 4.120 0.004 0.000 0.246 57 V C 2.184 178.370 176.094 0.154 0.000 1.047 57 V CA 1.361 63.733 62.300 0.120 0.000 1.035 57 V CB -0.464 31.422 31.823 0.106 0.000 0.658 57 V HN 0.252 nan 8.190 nan 0.000 0.452 58 L N -0.677 120.599 121.223 0.088 0.000 2.042 58 L HA -0.197 4.145 4.340 0.004 0.000 0.210 58 L C 2.394 179.280 176.870 0.026 0.000 1.076 58 L CA 1.543 56.420 54.840 0.062 0.000 0.749 58 L CB -0.543 41.538 42.059 0.036 0.000 0.893 58 L HN 0.303 nan 8.230 nan 0.000 0.432 59 L N -0.720 120.490 121.223 -0.021 0.000 2.141 59 L HA -0.137 4.205 4.340 0.004 0.000 0.209 59 L C 2.651 179.458 176.870 -0.104 0.000 1.094 59 L CA 1.009 55.806 54.840 -0.071 0.000 0.763 59 L CB -0.419 41.574 42.059 -0.110 0.000 0.908 59 L HN 0.221 nan 8.230 nan 0.000 0.437 60 R N -0.880 119.547 120.500 -0.123 0.000 2.280 60 R HA -0.057 4.285 4.340 0.004 0.000 0.207 60 R C 0.311 176.281 176.300 -0.550 0.000 1.043 60 R CA 0.681 56.601 56.100 -0.299 0.000 1.006 60 R CB -0.063 30.049 30.300 -0.314 0.000 0.885 60 R HN 0.457 nan 8.270 nan 0.000 0.467 61 H N -0.729 118.315 119.070 -0.042 0.000 2.562 61 H HA 0.187 4.745 4.556 0.004 0.000 0.249 61 H C 0.988 176.297 175.328 -0.032 0.000 1.195 61 H CA -0.243 55.786 56.048 -0.032 0.000 0.938 61 H CB 0.371 30.121 29.762 -0.021 0.000 1.891 61 H HN -0.060 nan 8.280 nan 0.000 0.595 62 L N 0.121 121.340 121.223 -0.006 0.000 2.043 62 L HA -0.243 4.100 4.340 0.004 0.000 0.212 62 L C 2.489 179.361 176.870 0.004 0.000 1.075 62 L CA 1.559 56.395 54.840 -0.006 0.000 0.752 62 L CB -0.280 41.762 42.059 -0.028 0.000 0.891 62 L HN 0.515 nan 8.230 nan 0.000 0.432 63 A N -0.488 122.334 122.820 0.002 0.000 2.070 63 A HA -0.118 4.205 4.320 0.004 0.000 0.220 63 A C 2.343 179.939 177.584 0.020 0.000 1.159 63 A CA 1.628 53.669 52.037 0.007 0.000 0.656 63 A CB -0.533 18.467 19.000 0.001 0.000 0.800 63 A HN 0.446 nan 8.150 nan 0.000 0.453 64 A N -0.797 122.050 122.820 0.044 0.000 2.132 64 A HA 0.421 4.743 4.320 0.004 0.000 0.213 64 A C 0.946 178.546 177.584 0.026 0.000 1.154 64 A CA -0.147 51.918 52.037 0.047 0.000 0.753 64 A CB -0.237 18.811 19.000 0.079 0.000 0.826 64 A HN 0.428 nan 8.150 nan 0.000 0.469 65 L N 0.357 121.579 121.223 -0.002 0.000 2.436 65 L HA 0.241 4.583 4.340 0.004 0.000 0.265 65 L C -2.334 174.479 176.870 -0.096 0.000 1.168 65 L CA -2.035 52.768 54.840 -0.062 0.000 0.815 65 L CB -0.016 41.999 42.059 -0.074 0.000 1.109 65 L HN -0.020 nan 8.230 nan 0.000 0.462 66 P HA -0.059 nan 4.420 nan 0.000 0.264 66 P C 0.140 177.381 177.300 -0.099 0.000 1.183 66 P CA -0.152 62.823 63.100 -0.208 0.000 0.763 66 P CB 0.416 31.787 31.700 -0.549 0.000 0.807 67 Q N 3.046 122.826 119.800 -0.033 0.000 2.197 67 Q HA -0.222 4.120 4.340 0.004 0.000 0.207 67 Q C 1.000 177.012 176.000 0.021 0.000 0.984 67 Q CA 1.883 57.685 55.803 -0.001 0.000 0.869 67 Q CB -1.038 27.707 28.738 0.012 0.000 0.906 67 Q HN 0.591 nan 8.270 nan 0.000 0.426 68 D N 1.286 121.713 120.400 0.046 0.000 2.371 68 D HA -0.088 4.555 4.640 0.004 0.000 0.221 68 D C 1.692 178.045 176.300 0.090 0.000 0.986 68 D CA 0.619 54.668 54.000 0.081 0.000 0.899 68 D CB -0.283 40.590 40.800 0.121 0.000 0.902 68 D HN 0.642 nan 8.370 nan 0.000 0.530 69 I N -4.358 116.248 120.570 0.060 0.000 4.240 69 I HA 0.221 4.394 4.170 0.004 0.000 0.331 69 I C 1.596 177.729 176.117 0.027 0.000 1.381 69 I CA -0.581 60.759 61.300 0.066 0.000 1.136 69 I CB 0.188 38.248 38.000 0.100 0.000 1.137 69 I HN -0.274 nan 8.210 nan 0.000 0.411 70 Q N 1.531 121.337 119.800 0.010 0.000 2.050 70 Q HA -0.119 4.223 4.340 0.004 0.000 0.202 70 Q C 1.926 177.936 176.000 0.016 0.000 0.980 70 Q CA 2.559 58.364 55.803 0.004 0.000 0.840 70 Q CB -0.254 28.484 28.738 0.000 0.000 0.898 70 Q HN 0.547 nan 8.270 nan 0.000 0.424 71 T N 0.892 115.464 114.554 0.029 0.000 2.746 71 T HA -0.143 4.210 4.350 0.004 0.000 0.267 71 T C 1.918 176.646 174.700 0.047 0.000 1.039 71 T CA 1.186 63.309 62.100 0.038 0.000 1.142 71 T CB -0.310 68.587 68.868 0.047 0.000 0.866 71 T HN 0.400 nan 8.240 nan 0.000 0.444 72 A N 0.883 123.737 122.820 0.056 0.000 1.902 72 A HA -0.058 4.265 4.320 0.004 0.000 0.217 72 A C 2.568 180.182 177.584 0.050 0.000 1.181 72 A CA 1.389 53.467 52.037 0.068 0.000 0.623 72 A CB -0.947 18.102 19.000 0.081 0.000 0.818 72 A HN 0.367 nan 8.150 nan 0.000 0.443 73 V N -0.193 119.740 119.914 0.032 0.000 2.379 73 V HA -0.205 3.918 4.120 0.004 0.000 0.245 73 V C 2.605 178.686 176.094 -0.022 0.000 1.044 73 V CA 2.064 64.366 62.300 0.004 0.000 1.036 73 V CB -0.781 31.042 31.823 0.001 0.000 0.664 73 V HN 0.666 nan 8.190 nan 0.000 0.453 74 R N 0.444 120.935 120.500 -0.013 0.000 2.094 74 R HA -0.214 4.129 4.340 0.004 0.000 0.239 74 R C 2.213 178.493 176.300 -0.033 0.000 1.137 74 R CA 2.274 58.359 56.100 -0.026 0.000 0.943 74 R CB -0.265 30.032 30.300 -0.004 0.000 0.850 74 R HN 0.523 nan 8.270 nan 0.000 0.433 75 N N 0.362 119.061 118.700 -0.001 0.000 2.135 75 N HA -0.099 4.644 4.740 0.004 0.000 0.186 75 N C 1.324 176.772 175.510 -0.103 0.000 1.027 75 N CA 1.290 54.339 53.050 -0.002 0.000 0.849 75 N CB -0.422 38.114 38.487 0.083 0.000 1.002 75 N HN 0.339 nan 8.380 nan 0.000 0.425 76 N N 0.109 118.791 118.700 -0.030 0.000 2.336 76 N HA 0.011 4.754 4.740 0.004 0.000 0.177 76 N C 1.768 177.244 175.510 -0.056 0.000 1.018 76 N CA 0.783 53.830 53.050 -0.005 0.000 0.878 76 N CB -0.201 38.363 38.487 0.128 0.000 0.997 76 N HN 0.238 nan 8.380 nan 0.000 0.433 77 G N 0.632 109.384 108.800 -0.080 0.000 2.394 77 G HA2 -0.120 3.843 3.960 0.004 0.000 0.215 77 G HA3 -0.120 3.843 3.960 0.004 0.000 0.215 77 G C 1.557 176.373 174.900 -0.140 0.000 1.165 77 G CA 0.964 45.991 45.100 -0.122 0.000 0.784 77 G HN 0.373 nan 8.290 nan 0.000 0.535 78 G N 0.828 109.527 108.800 -0.168 0.000 2.402 78 G HA2 0.075 4.038 3.960 0.004 0.000 0.216 78 G HA3 0.075 4.038 3.960 0.004 0.000 0.216 78 G C 1.775 176.488 174.900 -0.311 0.000 1.162 78 G CA 1.313 46.278 45.100 -0.225 0.000 0.777 78 G HN 0.551 nan 8.290 nan 0.000 0.539 79 G N 0.006 108.563 108.800 -0.405 0.000 2.422 79 G HA2 -0.272 3.691 3.960 0.004 0.000 0.218 79 G HA3 -0.272 3.691 3.960 0.004 0.000 0.218 79 G C 1.600 176.389 174.900 -0.184 0.000 1.146 79 G CA 1.453 46.175 45.100 -0.629 0.000 0.769 79 G HN 0.573 nan 8.290 nan 0.000 0.547 80 H N 0.098 119.067 119.070 -0.169 0.000 2.326 80 H HA 0.034 4.592 4.556 0.004 0.000 0.301 80 H C 2.291 177.546 175.328 -0.123 0.000 1.081 80 H CA 1.414 57.445 56.048 -0.027 0.000 1.334 80 H CB -0.364 29.419 29.762 0.035 0.000 1.385 80 H HN 0.205 nan 8.280 nan 0.000 0.504 81 L N 0.573 121.589 121.223 -0.347 0.000 2.056 81 L HA -0.123 4.219 4.340 0.004 0.000 0.207 81 L C 1.654 178.268 176.870 -0.426 0.000 1.078 81 L CA 1.639 56.228 54.840 -0.417 0.000 0.749 81 L CB -0.884 40.980 42.059 -0.326 0.000 0.901 81 L HN 0.268 nan 8.230 nan 0.000 0.433 82 N N -0.678 117.708 118.700 -0.523 0.000 2.084 82 N HA -0.197 4.545 4.740 0.004 0.000 0.190 82 N C 1.844 176.849 175.510 -0.842 0.000 1.030 82 N CA 1.893 54.428 53.050 -0.858 0.000 0.849 82 N CB -0.531 37.050 38.487 -1.511 0.000 1.012 82 N HN 0.538 nan 8.380 nan 0.000 0.423 83 H N -0.103 118.584 119.070 -0.638 0.000 2.395 83 H HA 0.173 4.731 4.556 0.004 0.000 0.299 83 H C 2.146 177.016 175.328 -0.764 0.000 1.070 83 H CA 1.216 56.820 56.048 -0.740 0.000 1.356 83 H CB -0.077 29.202 29.762 -0.806 0.000 1.401 83 H HN 0.093 nan 8.280 nan 0.000 0.524 84 S N 0.384 115.914 115.700 -0.284 0.000 2.365 84 S HA -0.156 4.317 4.470 0.004 0.000 0.225 84 S C 2.145 176.751 174.600 0.009 0.000 1.039 84 S CA 1.235 59.459 58.200 0.041 0.000 1.033 84 S CB -0.313 62.855 63.200 -0.055 0.000 0.887 84 S HN 0.276 nan 8.310 nan 0.000 0.447 85 L N -0.261 120.904 121.223 -0.095 0.000 2.046 85 L HA -0.093 4.250 4.340 0.004 0.000 0.208 85 L C 2.268 179.234 176.870 0.160 0.000 1.077 85 L CA 1.208 56.063 54.840 0.024 0.000 0.747 85 L CB -0.580 41.431 42.059 -0.080 0.000 0.896 85 L HN 0.223 nan 8.230 nan 0.000 0.432 86 F N 0.108 119.944 119.950 -0.190 0.000 2.095 86 F HA -0.222 4.308 4.527 0.004 0.000 0.298 86 F C 2.126 177.933 175.800 0.011 0.000 1.104 86 F CA 1.225 59.130 58.000 -0.159 0.000 1.232 86 F CB -0.622 38.166 39.000 -0.354 0.000 0.987 86 F HN 0.023 nan 8.300 nan 0.000 0.475 87 W N 0.412 121.886 121.300 0.290 0.000 2.358 87 W HA -0.166 4.497 4.660 0.004 0.000 0.303 87 W C 2.488 179.143 176.519 0.227 0.000 1.208 87 W CA 0.620 58.098 57.345 0.221 0.000 1.274 87 W CB -0.524 29.070 29.460 0.223 0.000 1.138 87 W HN -0.206 nan 8.180 nan 0.000 0.515 88 R N 0.550 121.298 120.500 0.413 0.000 2.075 88 R HA -0.099 4.244 4.340 0.004 0.000 0.232 88 R C 2.009 178.393 176.300 0.140 0.000 1.126 88 R CA 1.090 57.367 56.100 0.296 0.000 0.963 88 R CB -1.174 29.328 30.300 0.336 0.000 0.858 88 R HN 0.356 nan 8.270 nan 0.000 0.435 89 L N 0.870 122.159 121.223 0.109 0.000 2.275 89 L HA -0.072 4.271 4.340 0.004 0.000 0.215 89 L C 1.920 178.702 176.870 -0.147 0.000 1.119 89 L CA 0.761 55.573 54.840 -0.047 0.000 0.790 89 L CB -0.128 41.927 42.059 -0.008 0.000 0.919 89 L HN 0.113 nan 8.230 nan 0.000 0.443 90 L N -1.157 119.998 121.223 -0.114 0.000 2.611 90 L HA 0.091 4.434 4.340 0.004 0.000 0.229 90 L C 0.549 177.232 176.870 -0.311 0.000 1.137 90 L CA -0.299 54.424 54.840 -0.195 0.000 0.901 90 L CB -0.499 41.454 42.059 -0.176 0.000 1.098 90 L HN 0.039 nan 8.230 nan 0.000 0.456 91 T N 2.471 116.906 114.554 -0.198 0.000 2.871 91 T HA 0.093 4.446 4.350 0.004 0.000 0.296 91 T C -2.149 172.361 174.700 -0.316 0.000 0.998 91 T CA -0.660 61.260 62.100 -0.300 0.000 1.162 91 T CB 0.392 69.245 68.868 -0.024 0.000 0.947 91 T HN -0.014 nan 8.240 nan 0.000 0.536 92 P HA 0.341 nan 4.420 nan 0.000 0.272 92 P C 0.953 178.186 177.300 -0.112 0.000 1.230 92 P CA 0.191 63.159 63.100 -0.220 0.000 0.788 92 P CB 0.400 31.977 31.700 -0.205 0.000 0.949 93 G N -0.218 108.542 108.800 -0.067 0.000 2.141 93 G HA2 -0.066 3.897 3.960 0.004 0.000 0.231 93 G HA3 -0.066 3.897 3.960 0.004 0.000 0.231 93 G C 0.427 175.314 174.900 -0.022 0.000 0.984 93 G CA -0.240 44.840 45.100 -0.034 0.000 0.660 93 G HN 0.898 nan 8.290 nan 0.000 0.525 94 G N -0.575 108.210 108.800 -0.024 0.000 2.601 94 G HA2 0.836 4.798 3.960 0.004 0.000 0.317 94 G HA3 0.836 4.798 3.960 0.004 0.000 0.317 94 G C 0.459 175.377 174.900 0.031 0.000 1.246 94 G CA 0.185 45.282 45.100 -0.005 0.000 1.012 94 G HN 1.525 nan 8.290 nan 0.000 0.494 95 A N -0.063 122.791 122.820 0.056 0.000 2.498 95 A HA 0.379 4.702 4.320 0.004 0.000 0.239 95 A C 1.156 178.842 177.584 0.171 0.000 1.068 95 A CA -0.011 52.071 52.037 0.076 0.000 0.766 95 A CB 0.380 19.416 19.000 0.060 0.000 1.003 95 A HN 0.512 nan 8.150 nan 0.000 0.497 96 K N 0.999 121.469 120.400 0.116 0.000 2.393 96 K HA 0.125 4.448 4.320 0.004 0.000 0.193 96 K C 0.026 176.659 176.600 0.055 0.000 1.026 96 K CA 0.679 57.079 56.287 0.188 0.000 1.064 96 K CB 0.382 32.952 32.500 0.117 0.000 0.833 96 K HN 0.827 nan 8.250 nan 0.000 0.521 97 E N 0.370 120.400 120.200 -0.282 0.000 2.393 97 E HA 0.311 4.663 4.350 0.004 0.000 0.273 97 E C -2.809 173.142 176.600 -1.081 0.000 0.918 97 E CA -2.444 53.362 56.400 -0.989 0.000 0.773 97 E CB 2.164 31.490 29.700 -0.624 0.000 1.275 97 E HN -0.227 nan 8.360 nan 0.000 0.451 98 P HA -0.046 nan 4.420 nan 0.000 0.266 98 P C -0.863 176.189 177.300 -0.414 0.000 1.195 98 P CA 0.072 62.624 63.100 -0.912 0.000 0.768 98 P CB 0.446 31.567 31.700 -0.965 0.000 0.838 99 V N -0.423 119.384 119.914 -0.178 0.000 3.141 99 V HA 0.931 5.054 4.120 0.004 0.000 0.312 99 V C 0.602 176.663 176.094 -0.055 0.000 1.157 99 V CA -0.062 62.178 62.300 -0.101 0.000 1.041 99 V CB 1.020 32.817 31.823 -0.043 0.000 1.071 99 V HN 0.886 nan 8.190 nan 0.000 0.441 100 G N 1.171 109.950 108.800 -0.034 0.000 2.596 100 G HA2 -0.244 3.719 3.960 0.004 0.000 0.295 100 G HA3 -0.244 3.719 3.960 0.004 0.000 0.295 100 G C 0.566 175.465 174.900 -0.001 0.000 1.240 100 G CA 0.797 45.897 45.100 0.000 0.000 0.985 100 G HN 1.045 nan 8.290 nan 0.000 0.555 101 E N -0.297 119.937 120.200 0.057 0.000 2.106 101 E HA -0.065 4.288 4.350 0.004 0.000 0.192 101 E C 2.699 179.227 176.600 -0.120 0.000 0.984 101 E CA 1.397 57.858 56.400 0.101 0.000 0.806 101 E CB -0.300 29.592 29.700 0.320 0.000 0.750 101 E HN 0.439 nan 8.360 nan 0.000 0.458 102 L N 1.915 122.951 121.223 -0.311 0.000 2.046 102 L HA -0.135 4.207 4.340 0.004 0.000 0.208 102 L C 2.290 178.958 176.870 -0.338 0.000 1.077 102 L CA 1.844 56.262 54.840 -0.704 0.000 0.747 102 L CB -0.471 41.351 42.059 -0.395 0.000 0.896 102 L HN -0.026 nan 8.230 nan 0.000 0.432 103 K N -0.305 119.974 120.400 -0.202 0.000 2.032 103 K HA -0.228 4.095 4.320 0.004 0.000 0.209 103 K C 2.102 178.629 176.600 -0.121 0.000 1.048 103 K CA 1.736 57.915 56.287 -0.179 0.000 0.927 103 K CB -0.086 32.311 32.500 -0.172 0.000 0.712 103 K HN 0.356 nan 8.250 nan 0.000 0.441 104 K N 0.012 120.358 120.400 -0.090 0.000 2.097 104 K HA -0.121 4.202 4.320 0.004 0.000 0.206 104 K C 2.189 178.764 176.600 -0.041 0.000 1.049 104 K CA 1.258 57.517 56.287 -0.045 0.000 0.933 104 K CB -0.148 32.348 32.500 -0.007 0.000 0.717 104 K HN 0.228 nan 8.250 nan 0.000 0.442 105 A N 1.362 124.137 122.820 -0.074 0.000 1.898 105 A HA -0.114 4.209 4.320 0.004 0.000 0.216 105 A C 2.111 179.676 177.584 -0.031 0.000 1.181 105 A CA 1.163 53.173 52.037 -0.045 0.000 0.620 105 A CB -0.469 18.486 19.000 -0.075 0.000 0.819 105 A HN 0.155 nan 8.150 nan 0.000 0.442 106 I N -0.157 120.406 120.570 -0.012 0.000 2.252 106 I HA -0.210 3.963 4.170 0.004 0.000 0.245 106 I C 1.829 178.012 176.117 0.109 0.000 1.102 106 I CA 1.343 62.733 61.300 0.150 0.000 1.385 106 I CB -0.354 37.714 38.000 0.112 0.000 1.064 106 I HN 0.227 nan 8.210 nan 0.000 0.414 107 D N 0.566 120.978 120.400 0.020 0.000 2.117 107 D HA -0.214 4.429 4.640 0.004 0.000 0.197 107 D C 2.054 178.353 176.300 -0.003 0.000 0.987 107 D CA 1.241 55.247 54.000 0.010 0.000 0.829 107 D CB -0.185 40.604 40.800 -0.018 0.000 0.961 107 D HN 0.367 nan 8.370 nan 0.000 0.460 108 E N 0.067 120.252 120.200 -0.024 0.000 2.047 108 E HA -0.139 4.214 4.350 0.004 0.000 0.191 108 E C 1.997 178.544 176.600 -0.089 0.000 0.987 108 E CA 0.847 57.222 56.400 -0.042 0.000 0.799 108 E CB 0.179 29.858 29.700 -0.034 0.000 0.752 108 E HN 0.332 nan 8.360 nan 0.000 0.449 109 Q N -1.346 118.356 119.800 -0.163 0.000 2.250 109 Q HA -0.012 4.330 4.340 0.004 0.000 0.200 109 Q C 1.220 176.917 176.000 -0.505 0.000 0.941 109 Q CA 0.644 56.225 55.803 -0.370 0.000 0.872 109 Q CB 0.348 28.764 28.738 -0.538 0.000 0.965 109 Q HN 0.259 nan 8.270 nan 0.000 0.480 110 F N -1.288 118.656 119.950 -0.010 0.000 2.724 110 F HA 0.337 4.867 4.527 0.004 0.000 0.306 110 F C 1.357 177.143 175.800 -0.022 0.000 1.100 110 F CA 0.525 58.518 58.000 -0.011 0.000 1.255 110 F CB 1.135 40.133 39.000 -0.004 0.000 1.072 110 F HN 0.113 nan 8.300 nan 0.000 0.589 111 G N 0.058 108.925 108.800 0.112 0.000 2.176 111 G HA2 0.183 4.146 3.960 0.004 0.000 0.232 111 G HA3 0.183 4.146 3.960 0.004 0.000 0.232 111 G C 0.536 175.466 174.900 0.049 0.000 0.986 111 G CA -0.075 45.059 45.100 0.057 0.000 0.643 111 G HN 1.117 nan 8.290 nan 0.000 0.522 112 G N -2.203 106.645 108.800 0.081 0.000 2.340 112 G HA2 0.392 4.354 3.960 0.004 0.000 0.527 112 G HA3 0.392 4.354 3.960 0.004 0.000 0.527 112 G C 0.130 175.067 174.900 0.062 0.000 1.381 112 G CA 0.017 45.144 45.100 0.045 0.000 1.001 112 G HN 1.298 nan 8.290 nan 0.000 0.626 113 F N 0.728 120.571 119.950 -0.180 0.000 2.095 113 F HA -0.063 4.467 4.527 0.005 0.000 0.298 113 F C 2.717 178.342 175.800 -0.292 0.000 1.104 113 F CA 2.852 60.682 58.000 -0.283 0.000 1.232 113 F CB -0.337 38.448 39.000 -0.358 0.000 0.987 113 F HN 0.556 nan 8.300 nan 0.000 0.475 114 Q N 0.600 120.214 119.800 -0.310 0.000 2.096 114 Q HA -0.131 4.211 4.340 0.004 0.000 0.204 114 Q C 2.263 178.052 176.000 -0.353 0.000 0.982 114 Q CA 2.201 57.742 55.803 -0.436 0.000 0.850 114 Q CB -0.820 27.762 28.738 -0.260 0.000 0.901 114 Q HN 0.450 nan 8.270 nan 0.000 0.422 115 A N -0.171 122.530 122.820 -0.198 0.000 1.898 115 A HA -0.130 4.192 4.320 0.004 0.000 0.216 115 A C 2.021 179.476 177.584 -0.216 0.000 1.181 115 A CA 1.425 53.381 52.037 -0.134 0.000 0.620 115 A CB -0.814 18.183 19.000 -0.006 0.000 0.819 115 A HN 0.466 nan 8.150 nan 0.000 0.442 116 L N -0.299 120.760 121.223 -0.273 0.000 2.046 116 L HA -0.113 4.229 4.340 0.004 0.000 0.208 116 L C 2.224 178.877 176.870 -0.361 0.000 1.077 116 L CA 2.381 56.971 54.840 -0.415 0.000 0.747 116 L CB -0.469 41.420 42.059 -0.284 0.000 0.896 116 L HN 0.336 nan 8.230 nan 0.000 0.432 117 K N -0.567 119.486 120.400 -0.577 0.000 2.063 117 K HA -0.265 4.058 4.320 0.004 0.000 0.208 117 K C 2.159 178.503 176.600 -0.427 0.000 1.048 117 K CA 1.943 57.725 56.287 -0.843 0.000 0.928 117 K CB -0.136 31.558 32.500 -1.342 0.000 0.713 117 K HN 0.509 nan 8.250 nan 0.000 0.442 118 E N 0.697 120.686 120.200 -0.351 0.000 2.072 118 E HA -0.197 4.156 4.350 0.004 0.000 0.191 118 E C 1.692 178.224 176.600 -0.112 0.000 0.985 118 E CA 1.320 57.600 56.400 -0.200 0.000 0.801 118 E CB 0.221 29.816 29.700 -0.175 0.000 0.750 118 E HN 0.166 nan 8.360 nan 0.000 0.452 119 K N 0.208 120.531 120.400 -0.129 0.000 2.025 119 K HA -0.103 4.220 4.320 0.004 0.000 0.207 119 K C 2.314 178.899 176.600 -0.025 0.000 1.049 119 K CA 0.972 57.212 56.287 -0.078 0.000 0.933 119 K CB -0.118 32.299 32.500 -0.138 0.000 0.714 119 K HN 0.199 nan 8.250 nan 0.000 0.438 120 L N 0.723 121.944 121.223 -0.004 0.000 2.046 120 L HA -0.190 4.153 4.340 0.004 0.000 0.208 120 L C 2.327 179.280 176.870 0.138 0.000 1.077 120 L CA 1.275 56.185 54.840 0.118 0.000 0.747 120 L CB -0.459 41.784 42.059 0.307 0.000 0.896 120 L HN 0.264 nan 8.230 nan 0.000 0.432 121 T N -1.030 113.619 114.554 0.158 0.000 2.746 121 T HA -0.249 4.104 4.350 0.004 0.000 0.267 121 T C 1.823 176.548 174.700 0.043 0.000 1.039 121 T CA 1.331 63.506 62.100 0.125 0.000 1.142 121 T CB -0.144 68.788 68.868 0.106 0.000 0.866 121 T HN 0.385 nan 8.240 nan 0.000 0.444 122 Q N 0.559 120.373 119.800 0.023 0.000 2.084 122 Q HA -0.018 4.324 4.340 0.004 0.000 0.202 122 Q C 2.693 178.710 176.000 0.028 0.000 0.978 122 Q CA 1.460 57.273 55.803 0.018 0.000 0.844 122 Q CB -0.309 28.436 28.738 0.011 0.000 0.898 122 Q HN 0.554 nan 8.270 nan 0.000 0.426 123 A N 0.834 123.676 122.820 0.037 0.000 1.930 123 A HA -0.078 4.245 4.320 0.004 0.000 0.217 123 A C 2.241 179.843 177.584 0.029 0.000 1.175 123 A CA 1.501 53.566 52.037 0.047 0.000 0.627 123 A CB -0.675 18.364 19.000 0.065 0.000 0.815 123 A HN 0.393 nan 8.150 nan 0.000 0.443 124 A N -1.125 121.699 122.820 0.007 0.000 1.929 124 A HA -0.018 4.304 4.320 0.004 0.000 0.216 124 A C 2.129 179.699 177.584 -0.023 0.000 1.176 124 A CA 1.737 53.755 52.037 -0.032 0.000 0.628 124 A CB -0.396 18.560 19.000 -0.074 0.000 0.816 124 A HN 0.397 nan 8.150 nan 0.000 0.444 125 M N -0.514 119.080 119.600 -0.010 0.000 2.200 125 M HA -0.035 4.447 4.480 0.004 0.000 0.265 125 M C 2.166 178.483 176.300 0.029 0.000 1.066 125 M CA 1.344 56.641 55.300 -0.005 0.000 1.127 125 M CB -1.613 30.985 32.600 -0.005 0.000 1.379 125 M HN 0.466 nan 8.290 nan 0.000 0.420 126 G N -0.380 108.443 108.800 0.039 0.000 2.650 126 G HA2 -0.107 3.855 3.960 0.004 0.000 0.214 126 G HA3 -0.107 3.855 3.960 0.004 0.000 0.214 126 G C 0.887 175.840 174.900 0.088 0.000 1.136 126 G CA -0.087 45.051 45.100 0.064 0.000 0.789 126 G HN 0.268 nan 8.290 nan 0.000 0.536 127 R N 0.652 121.191 120.500 0.064 0.000 2.351 127 R HA 0.217 4.560 4.340 0.004 0.000 0.321 127 R C -1.061 175.278 176.300 0.065 0.000 1.182 127 R CA -1.801 54.337 56.100 0.063 0.000 1.011 127 R CB -1.204 29.109 30.300 0.020 0.000 1.048 127 R HN 0.006 nan 8.270 nan 0.000 0.490 128 F N 4.726 124.658 119.950 -0.031 0.000 2.456 128 F HA 0.442 4.971 4.527 0.004 0.000 0.358 128 F C 1.249 177.000 175.800 -0.082 0.000 1.095 128 F CA 1.590 59.564 58.000 -0.044 0.000 1.216 128 F CB 0.543 39.525 39.000 -0.031 0.000 1.125 128 F HN 0.862 nan 8.300 nan 0.000 0.549 129 G N 3.387 111.751 108.800 -0.726 0.000 2.499 129 G HA2 -0.175 3.788 3.960 0.004 0.000 0.232 129 G HA3 -0.175 3.788 3.960 0.004 0.000 0.232 129 G C -0.789 173.824 174.900 -0.477 0.000 1.251 129 G CA -0.415 44.353 45.100 -0.554 0.000 0.917 129 G HN 0.842 nan 8.290 nan 0.000 0.580 130 S N 0.550 115.890 115.700 -0.599 0.000 2.554 130 S HA 0.794 5.266 4.470 0.004 0.000 0.278 130 S C 0.694 174.954 174.600 -0.566 0.000 1.242 130 S CA 0.756 58.366 58.200 -0.983 0.000 1.051 130 S CB 1.189 63.207 63.200 -1.971 0.000 0.986 130 S HN 2.177 nan 8.310 nan 0.000 0.502 131 G N 0.812 109.403 108.800 -0.348 0.000 2.341 131 G HA2 0.490 4.453 3.960 0.004 0.000 0.299 131 G HA3 0.490 4.453 3.960 0.004 0.000 0.299 131 G C -2.629 172.322 174.900 0.084 0.000 1.274 131 G CA -0.845 44.321 45.100 0.110 0.000 0.853 131 G HN 0.547 nan 8.290 nan 0.000 0.493 132 W N -0.274 121.003 121.300 -0.037 0.000 3.032 132 W HA 0.746 5.409 4.660 0.005 0.000 0.335 132 W C 0.046 176.298 176.519 -0.445 0.000 1.154 132 W CA -0.222 56.908 57.345 -0.358 0.000 1.204 132 W CB 2.510 31.628 29.460 -0.571 0.000 1.416 132 W HN 0.899 nan 8.180 nan 0.000 0.521 133 A N 1.945 124.548 122.820 -0.362 0.000 2.324 133 A HA 0.912 5.234 4.320 0.004 0.000 0.330 133 A C -1.887 175.470 177.584 -0.378 0.000 1.165 133 A CA -0.484 51.421 52.037 -0.220 0.000 0.813 133 A CB 0.608 19.540 19.000 -0.113 0.000 1.197 133 A HN 0.644 nan 8.150 nan 0.000 0.484 134 W N 0.799 122.146 121.300 0.079 0.000 2.950 134 W HA 0.588 5.251 4.660 0.005 0.000 0.340 134 W C -0.873 175.684 176.519 0.064 0.000 1.139 134 W CA -0.609 56.773 57.345 0.063 0.000 1.188 134 W CB 1.950 31.410 29.460 0.000 0.000 1.426 134 W HN 0.560 nan 8.180 nan 0.000 0.531 135 L N 4.269 125.712 121.223 0.368 0.000 2.325 135 L HA 0.838 5.180 4.340 0.004 0.000 0.281 135 L C -0.628 176.424 176.870 0.303 0.000 1.004 135 L CA -0.863 54.158 54.840 0.303 0.000 0.823 135 L CB 0.829 43.075 42.059 0.312 0.000 1.236 135 L HN 0.348 nan 8.230 nan 0.000 0.415 136 V N 1.779 121.831 119.914 0.230 0.000 3.102 136 V HA 0.701 4.823 4.120 0.004 0.000 0.312 136 V C -0.884 175.377 176.094 0.277 0.000 1.135 136 V CA -0.961 61.432 62.300 0.155 0.000 1.022 136 V CB 1.878 33.612 31.823 -0.149 0.000 1.056 136 V HN 0.849 nan 8.190 nan 0.000 0.436 137 K N 1.091 121.663 120.400 0.288 0.000 2.259 137 K HA 0.561 4.884 4.320 0.004 0.000 0.252 137 K C -1.229 175.568 176.600 0.329 0.000 0.936 137 K CA -0.468 56.016 56.287 0.330 0.000 0.810 137 K CB 1.821 34.473 32.500 0.253 0.000 1.143 137 K HN 1.095 nan 8.250 nan 0.000 0.427 138 D N 2.572 123.178 120.400 0.343 0.000 2.487 138 D HA 0.303 4.945 4.640 0.004 0.000 0.262 138 D C -2.059 174.159 176.300 -0.136 0.000 1.130 138 D CA -1.950 52.136 54.000 0.144 0.000 1.038 138 D CB 0.604 41.553 40.800 0.249 0.000 1.142 138 D HN 0.175 nan 8.370 nan 0.000 0.575 139 P HA 0.054 nan 4.420 nan 0.000 0.230 139 P C 0.107 177.096 177.300 -0.518 0.000 1.158 139 P CA 0.747 63.511 63.100 -0.559 0.000 0.769 139 P CB -0.066 31.151 31.700 -0.806 0.000 0.807 140 F N -1.812 118.172 119.950 0.056 0.000 2.693 140 F HA 0.439 4.968 4.527 0.004 0.000 0.303 140 F C 1.736 177.572 175.800 0.061 0.000 1.097 140 F CA -0.022 58.009 58.000 0.052 0.000 1.330 140 F CB -0.922 38.111 39.000 0.055 0.000 1.067 140 F HN -0.056 nan 8.300 nan 0.000 0.565 141 G N 0.111 108.986 108.800 0.125 0.000 2.143 141 G HA2 -0.252 3.711 3.960 0.004 0.000 0.249 141 G HA3 -0.252 3.711 3.960 0.004 0.000 0.249 141 G C 0.358 175.353 174.900 0.159 0.000 0.981 141 G CA -0.207 44.969 45.100 0.127 0.000 0.665 141 G HN 0.148 nan 8.290 nan 0.000 0.528 142 K N -0.160 120.350 120.400 0.183 0.000 2.118 142 K HA 0.733 5.055 4.320 0.004 0.000 0.254 142 K C 0.516 177.190 176.600 0.123 0.000 0.961 142 K CA -0.662 55.680 56.287 0.092 0.000 0.876 142 K CB 1.633 34.150 32.500 0.028 0.000 1.077 142 K HN 0.236 nan 8.250 nan 0.000 0.440 143 L N 2.427 123.649 121.223 -0.002 0.000 2.334 143 L HA 0.431 4.774 4.340 0.004 0.000 0.275 143 L C 0.157 177.026 176.870 -0.001 0.000 1.036 143 L CA -0.611 54.325 54.840 0.160 0.000 0.807 143 L CB 1.058 43.270 42.059 0.254 0.000 1.231 143 L HN 0.463 nan 8.230 nan 0.000 0.438 144 H N 1.289 120.513 119.070 0.257 0.000 2.895 144 H HA 0.455 5.013 4.556 0.004 0.000 0.373 144 H C -1.256 174.186 175.328 0.190 0.000 1.174 144 H CA -0.746 55.428 56.048 0.210 0.000 1.144 144 H CB 2.788 32.557 29.762 0.013 0.000 1.793 144 H HN 0.195 nan 8.280 nan 0.000 0.551 145 V N 4.123 124.227 119.914 0.317 0.000 2.384 145 V HA 0.339 4.462 4.120 0.004 0.000 0.287 145 V C -0.326 175.858 176.094 0.151 0.000 1.020 145 V CA -0.546 61.867 62.300 0.188 0.000 0.850 145 V CB 1.077 32.953 31.823 0.089 0.000 0.987 145 V HN 0.473 nan 8.190 nan 0.000 0.436 146 L N 3.084 124.395 121.223 0.145 0.000 2.630 146 L HA 1.013 5.355 4.340 0.004 0.000 0.258 146 L C -0.313 176.690 176.870 0.222 0.000 1.072 146 L CA -0.635 54.283 54.840 0.130 0.000 0.885 146 L CB 2.007 44.081 42.059 0.025 0.000 1.502 146 L HN 0.552 nan 8.230 nan 0.000 0.406 147 S N -1.339 114.485 115.700 0.206 0.000 2.599 147 S HA 0.983 5.455 4.470 0.004 0.000 0.294 147 S C -0.471 174.300 174.600 0.286 0.000 1.094 147 S CA 0.088 58.444 58.200 0.259 0.000 0.931 147 S CB 1.822 65.107 63.200 0.142 0.000 1.093 147 S HN 1.212 nan 8.310 nan 0.000 0.488 148 T N -0.812 113.968 114.554 0.377 0.000 2.907 148 T HA 0.761 5.113 4.350 0.004 0.000 0.292 148 T C -3.268 171.594 174.700 0.271 0.000 1.043 148 T CA -2.075 60.209 62.100 0.308 0.000 1.003 148 T CB 1.626 70.713 68.868 0.364 0.000 1.084 148 T HN 0.542 nan 8.240 nan 0.000 0.483 149 P HA 0.285 nan 4.420 nan 0.000 0.281 149 P C 0.108 177.537 177.300 0.215 0.000 1.249 149 P CA 0.006 63.191 63.100 0.141 0.000 0.810 149 P CB 0.536 32.287 31.700 0.085 0.000 1.008 150 N N 0.356 119.164 118.700 0.179 0.000 1.241 150 N HA -0.252 4.491 4.740 0.004 0.000 0.135 150 N C 0.544 176.510 175.510 0.760 0.000 0.723 150 N CA 1.197 54.473 53.050 0.376 0.000 0.950 150 N CB -1.281 37.354 38.487 0.246 0.000 1.215 150 N HN 0.549 nan 8.380 nan 0.000 0.520 151 Q N 1.253 121.339 119.800 0.476 0.000 2.189 151 Q HA 0.225 4.568 4.340 0.004 0.000 0.221 151 Q C -1.156 174.860 176.000 0.027 0.000 0.848 151 Q CA 0.212 56.133 55.803 0.197 0.000 1.007 151 Q CB -0.012 28.678 28.738 -0.080 0.000 1.116 151 Q HN 0.373 nan 8.270 nan 0.000 0.481 152 D N 1.820 122.282 120.400 0.103 0.000 2.455 152 D HA 0.011 4.653 4.640 0.004 0.000 0.241 152 D C 0.054 176.314 176.300 -0.068 0.000 1.138 152 D CA 0.507 54.515 54.000 0.013 0.000 0.877 152 D CB 0.625 41.457 40.800 0.055 0.000 1.187 152 D HN -0.024 nan 8.370 nan 0.000 0.451 153 N N 2.224 120.799 118.700 -0.208 0.000 2.361 153 N HA 0.219 4.962 4.740 0.004 0.000 0.302 153 N C -2.188 173.044 175.510 -0.463 0.000 1.074 153 N CA -2.025 50.761 53.050 -0.440 0.000 0.850 153 N CB 2.136 40.364 38.487 -0.432 0.000 1.228 153 N HN -0.101 nan 8.380 nan 0.000 0.491 154 P HA -0.102 nan 4.420 nan 0.000 0.226 154 P C 1.446 178.635 177.300 -0.185 0.000 1.146 154 P CA 0.684 63.535 63.100 -0.415 0.000 0.773 154 P CB 0.128 31.447 31.700 -0.634 0.000 0.772 155 V N -4.399 115.352 119.914 -0.271 0.000 2.720 155 V HA -0.249 3.873 4.120 0.004 0.000 0.256 155 V C 2.017 178.005 176.094 -0.176 0.000 1.082 155 V CA 1.610 63.793 62.300 -0.195 0.000 1.101 155 V CB -1.574 30.126 31.823 -0.204 0.000 0.693 155 V HN 0.033 nan 8.190 nan 0.000 0.479 156 M N 0.312 119.810 119.600 -0.170 0.000 2.202 156 M HA -0.138 4.344 4.480 0.004 0.000 0.262 156 M C 1.936 178.148 176.300 -0.147 0.000 1.063 156 M CA 2.083 57.294 55.300 -0.148 0.000 1.097 156 M CB -0.385 32.145 32.600 -0.117 0.000 1.382 156 M HN 0.444 nan 8.290 nan 0.000 0.413 157 E N -0.942 119.180 120.200 -0.130 0.000 2.465 157 E HA 0.187 4.539 4.350 0.004 0.000 0.195 157 E C 0.924 177.295 176.600 -0.383 0.000 1.028 157 E CA 0.266 56.556 56.400 -0.184 0.000 0.899 157 E CB 0.506 30.170 29.700 -0.060 0.000 1.032 157 E HN 0.625 nan 8.360 nan 0.000 0.468 158 G N 1.012 109.624 108.800 -0.313 0.000 2.157 158 G HA2 -0.259 3.703 3.960 0.004 0.000 0.239 158 G HA3 -0.259 3.703 3.960 0.004 0.000 0.239 158 G C -0.064 174.610 174.900 -0.377 0.000 0.982 158 G CA -0.299 44.581 45.100 -0.366 0.000 0.650 158 G HN 0.163 nan 8.290 nan 0.000 0.527 159 F N 1.004 120.837 119.950 -0.195 0.000 2.378 159 F HA 0.662 5.192 4.527 0.004 0.000 0.325 159 F C 0.967 176.654 175.800 -0.189 0.000 1.097 159 F CA -0.259 57.631 58.000 -0.183 0.000 1.079 159 F CB 1.552 40.434 39.000 -0.197 0.000 1.240 159 F HN -0.093 nan 8.300 nan 0.000 0.519 160 T N 3.934 118.543 114.554 0.091 0.000 2.756 160 T HA 0.327 4.680 4.350 0.004 0.000 0.290 160 T C -2.647 172.046 174.700 -0.012 0.000 0.985 160 T CA -1.510 60.581 62.100 -0.015 0.000 0.955 160 T CB 1.058 69.924 68.868 -0.004 0.000 0.930 160 T HN 0.145 nan 8.240 nan 0.000 0.451 161 P HA 0.259 nan 4.420 nan 0.000 0.271 161 P C 0.095 177.441 177.300 0.076 0.000 1.216 161 P CA -0.349 62.703 63.100 -0.080 0.000 0.771 161 P CB 0.858 32.388 31.700 -0.282 0.000 0.864 162 I N 1.865 122.584 120.570 0.247 0.000 3.366 162 I HA 0.134 4.306 4.170 0.004 0.000 0.267 162 I C 0.726 177.072 176.117 0.381 0.000 1.149 162 I CA 0.585 62.105 61.300 0.366 0.000 1.436 162 I CB -0.157 38.082 38.000 0.399 0.000 1.379 162 I HN 0.048 nan 8.210 nan 0.000 0.460 163 V N 0.863 120.969 119.914 0.320 0.000 2.588 163 V HA 0.805 4.928 4.120 0.004 0.000 0.304 163 V C -0.168 176.078 176.094 0.253 0.000 1.042 163 V CA -0.576 61.847 62.300 0.205 0.000 0.877 163 V CB 1.813 33.670 31.823 0.057 0.000 0.996 163 V HN 0.372 nan 8.190 nan 0.000 0.425 164 G N 3.949 112.824 108.800 0.126 0.000 2.566 164 G HA2 0.794 4.757 3.960 0.004 0.000 0.311 164 G HA3 0.794 4.757 3.960 0.004 0.000 0.311 164 G C -1.330 173.502 174.900 -0.112 0.000 1.322 164 G CA -0.528 44.403 45.100 -0.281 0.000 0.969 164 G HN 0.589 nan 8.290 nan 0.000 0.490 165 I N 1.648 122.025 120.570 -0.321 0.000 2.418 165 I HA 0.195 4.368 4.170 0.004 0.000 0.287 165 I C -0.909 174.707 176.117 -0.836 0.000 1.008 165 I CA -0.812 60.270 61.300 -0.364 0.000 1.104 165 I CB 2.188 39.989 38.000 -0.330 0.000 1.264 165 I HN 0.321 nan 8.210 nan 0.000 0.438 166 D N 5.966 125.453 120.400 -1.520 0.000 2.358 166 D HA 0.113 4.755 4.640 0.004 0.000 0.258 166 D C 0.606 176.428 176.300 -0.798 0.000 1.223 166 D CA 0.017 52.759 54.000 -2.097 0.000 0.886 166 D CB 1.481 41.002 40.800 -2.131 0.000 1.120 166 D HN 0.354 nan 8.370 nan 0.000 0.482 167 V N 1.801 121.348 119.914 -0.613 0.000 3.214 167 V HA 0.377 4.500 4.120 0.004 0.000 0.330 167 V C 0.160 176.181 176.094 -0.122 0.000 1.403 167 V CA -0.958 61.247 62.300 -0.159 0.000 1.143 167 V CB -1.032 30.746 31.823 -0.075 0.000 1.098 167 V HN 0.259 nan 8.190 nan 0.000 0.463 168 W N 1.545 122.483 121.300 -0.603 0.000 2.193 168 W HA 0.325 4.988 4.660 0.004 0.000 0.338 168 W C 1.611 177.637 176.519 -0.821 0.000 1.310 168 W CA 0.184 57.120 57.345 -0.681 0.000 1.243 168 W CB 0.411 29.232 29.460 -1.065 0.000 1.165 168 W HN 0.269 nan 8.180 nan 0.000 0.566 169 E N 0.551 120.397 120.200 -0.590 0.000 2.118 169 E HA -0.301 4.052 4.350 0.004 0.000 0.195 169 E C 2.019 178.195 176.600 -0.706 0.000 0.992 169 E CA 1.740 57.597 56.400 -0.905 0.000 0.804 169 E CB -0.294 29.072 29.700 -0.557 0.000 0.741 169 E HN 0.651 nan 8.360 nan 0.000 0.458 170 H N -0.690 118.164 119.070 -0.361 0.000 2.489 170 H HA 0.038 4.597 4.556 0.004 0.000 0.295 170 H C 1.799 176.849 175.328 -0.464 0.000 1.082 170 H CA 0.830 56.666 56.048 -0.353 0.000 1.295 170 H CB -0.053 29.431 29.762 -0.464 0.000 1.380 170 H HN 0.126 nan 8.280 nan 0.000 0.548 171 A N 1.003 123.546 122.820 -0.462 0.000 2.066 171 A HA -0.075 4.248 4.320 0.004 0.000 0.218 171 A C 1.435 178.856 177.584 -0.271 0.000 1.157 171 A CA 0.990 52.826 52.037 -0.334 0.000 0.670 171 A CB -0.541 18.273 19.000 -0.310 0.000 0.804 171 A HN 0.771 nan 8.150 nan 0.000 0.453 172 Y N -7.268 112.817 120.300 -0.357 0.000 2.729 172 Y HA 0.395 4.947 4.550 0.004 0.000 0.266 172 Y C 1.327 177.218 175.900 -0.014 0.000 1.064 172 Y CA -0.833 57.105 58.100 -0.270 0.000 1.251 172 Y CB -0.377 37.645 38.460 -0.731 0.000 1.379 172 Y HN 0.007 nan 8.280 nan 0.000 0.569 173 Y N 1.669 121.826 120.300 -0.238 0.000 2.181 173 Y HA -0.120 4.432 4.550 0.004 0.000 0.288 173 Y C 2.053 177.956 175.900 0.005 0.000 1.146 173 Y CA 2.080 60.121 58.100 -0.098 0.000 1.164 173 Y CB -0.153 38.191 38.460 -0.195 0.000 0.982 173 Y HN 0.214 nan 8.280 nan 0.000 0.515 174 L N -0.207 121.049 121.223 0.055 0.000 2.079 174 L HA -0.262 4.080 4.340 0.004 0.000 0.210 174 L C 2.453 179.278 176.870 -0.075 0.000 1.081 174 L CA 1.954 56.800 54.840 0.011 0.000 0.752 174 L CB -0.415 41.664 42.059 0.034 0.000 0.896 174 L HN 0.138 nan 8.230 nan 0.000 0.433 175 K N -1.118 119.215 120.400 -0.111 0.000 2.244 175 K HA -0.037 4.285 4.320 0.004 0.000 0.200 175 K C 1.642 177.980 176.600 -0.437 0.000 1.052 175 K CA 0.497 56.600 56.287 -0.306 0.000 0.980 175 K CB 0.281 32.502 32.500 -0.465 0.000 0.838 175 K HN 0.140 nan 8.250 nan 0.000 0.481 176 Y N 1.143 121.427 120.300 -0.027 0.000 2.449 176 Y HA 0.136 4.688 4.550 0.004 0.000 0.254 176 Y C 0.688 176.497 175.900 -0.152 0.000 1.140 176 Y CA -0.388 57.690 58.100 -0.036 0.000 1.272 176 Y CB 0.470 38.954 38.460 0.040 0.000 1.114 176 Y HN 0.061 nan 8.280 nan 0.000 0.525 177 Q N 0.357 119.976 119.800 -0.301 0.000 1.932 177 Q HA -0.368 3.975 4.340 0.004 0.000 0.407 177 Q C 1.305 177.048 176.000 -0.428 0.000 0.787 177 Q CA 1.971 57.240 55.803 -0.890 0.000 0.852 177 Q CB -1.340 27.088 28.738 -0.516 0.000 3.472 177 Q HN 0.551 nan 8.270 nan 0.000 0.793 178 N N 1.008 119.650 118.700 -0.096 0.000 2.515 178 N HA -0.089 4.654 4.740 0.004 0.000 0.185 178 N C -0.217 175.351 175.510 0.098 0.000 1.109 178 N CA 0.717 53.863 53.050 0.160 0.000 0.903 178 N CB -0.014 38.550 38.487 0.128 0.000 0.969 178 N HN 0.337 nan 8.380 nan 0.000 0.450 179 R N 1.511 122.037 120.500 0.043 0.000 4.164 179 R HA 0.175 4.517 4.340 0.004 0.000 0.195 179 R C 1.259 177.442 176.300 -0.195 0.000 1.712 179 R CA -0.253 55.836 56.100 -0.018 0.000 1.457 179 R CB 0.171 30.500 30.300 0.048 0.000 1.387 179 R HN 0.230 nan 8.270 nan 0.000 0.785 180 R N 1.468 121.754 120.500 -0.356 0.000 2.117 180 R HA -0.218 4.124 4.340 0.004 0.000 0.243 180 R C 1.797 177.886 176.300 -0.353 0.000 1.143 180 R CA 1.868 57.575 56.100 -0.655 0.000 0.968 180 R CB -0.068 29.927 30.300 -0.508 0.000 0.863 180 R HN 0.512 nan 8.270 nan 0.000 0.444 181 A N 0.948 123.646 122.820 -0.203 0.000 1.933 181 A HA -0.184 4.138 4.320 0.004 0.000 0.218 181 A C 1.576 179.065 177.584 -0.159 0.000 1.175 181 A CA 1.887 53.840 52.037 -0.139 0.000 0.628 181 A CB -0.410 18.546 19.000 -0.073 0.000 0.814 181 A HN 0.360 nan 8.150 nan 0.000 0.444 182 D N -1.757 118.539 120.400 -0.173 0.000 2.117 182 D HA -0.131 4.511 4.640 0.004 0.000 0.198 182 D C 1.663 177.674 176.300 -0.482 0.000 0.982 182 D CA 1.490 55.382 54.000 -0.179 0.000 0.828 182 D CB -0.483 40.321 40.800 0.005 0.000 0.967 182 D HN 0.617 nan 8.370 nan 0.000 0.464 183 Y N 1.548 121.271 120.300 -0.962 0.000 2.165 183 Y HA -0.166 4.386 4.550 0.004 0.000 0.286 183 Y C 1.983 177.563 175.900 -0.532 0.000 1.155 183 Y CA 1.363 58.819 58.100 -1.073 0.000 1.164 183 Y CB -0.514 37.413 38.460 -0.887 0.000 0.978 183 Y HN -0.071 nan 8.280 nan 0.000 0.513 184 L N -0.077 120.797 121.223 -0.581 0.000 2.056 184 L HA -0.223 4.120 4.340 0.004 0.000 0.207 184 L C 2.638 179.289 176.870 -0.364 0.000 1.078 184 L CA 1.204 55.702 54.840 -0.570 0.000 0.749 184 L CB -0.723 41.173 42.059 -0.271 0.000 0.901 184 L HN 0.233 nan 8.230 nan 0.000 0.433 185 Q N 0.056 119.775 119.800 -0.135 0.000 2.096 185 Q HA -0.186 4.157 4.340 0.004 0.000 0.204 185 Q C 2.419 178.431 176.000 0.020 0.000 0.982 185 Q CA 1.891 57.740 55.803 0.075 0.000 0.850 185 Q CB -0.347 28.417 28.738 0.043 0.000 0.901 185 Q HN 0.554 nan 8.270 nan 0.000 0.422 186 A N 0.710 123.459 122.820 -0.119 0.000 1.968 186 A HA -0.102 4.220 4.320 0.004 0.000 0.217 186 A C 2.049 179.496 177.584 -0.229 0.000 1.169 186 A CA 0.628 52.630 52.037 -0.059 0.000 0.638 186 A CB -0.387 18.688 19.000 0.125 0.000 0.812 186 A HN 0.243 nan 8.150 nan 0.000 0.446 187 I N -1.158 119.130 120.570 -0.470 0.000 2.264 187 I HA -0.260 3.912 4.170 0.004 0.000 0.248 187 I C 2.100 177.930 176.117 -0.479 0.000 1.111 187 I CA 1.075 62.032 61.300 -0.573 0.000 1.382 187 I CB -1.174 36.285 38.000 -0.901 0.000 1.060 187 I HN 0.613 nan 8.210 nan 0.000 0.418 188 W N 0.943 122.174 121.300 -0.116 0.000 2.421 188 W HA -0.165 4.498 4.660 0.004 0.000 0.270 188 W C 2.155 178.667 176.519 -0.012 0.000 1.233 188 W CA 0.260 57.611 57.345 0.009 0.000 1.226 188 W CB -0.760 28.719 29.460 0.030 0.000 1.121 188 W HN 0.162 nan 8.180 nan 0.000 0.579 189 N N 0.132 118.817 118.700 -0.026 0.000 2.457 189 N HA -0.082 4.661 4.740 0.004 0.000 0.180 189 N C 1.543 176.951 175.510 -0.170 0.000 1.050 189 N CA 1.704 54.641 53.050 -0.188 0.000 0.906 189 N CB -0.150 37.913 38.487 -0.705 0.000 0.968 189 N HN 0.271 nan 8.380 nan 0.000 0.445 190 V N -2.595 117.225 119.914 -0.157 0.000 3.556 190 V HA 0.323 4.446 4.120 0.004 0.000 0.287 190 V C 0.818 176.834 176.094 -0.131 0.000 1.422 190 V CA -0.199 62.029 62.300 -0.121 0.000 1.038 190 V CB -0.176 31.583 31.823 -0.106 0.000 0.850 190 V HN -0.070 nan 8.190 nan 0.000 0.437 191 L N 2.670 123.825 121.223 -0.113 0.000 2.456 191 L HA 0.281 4.623 4.340 0.004 0.000 0.272 191 L C 0.391 177.134 176.870 -0.210 0.000 1.189 191 L CA 0.357 55.064 54.840 -0.222 0.000 0.846 191 L CB 0.319 42.218 42.059 -0.267 0.000 1.111 191 L HN 0.280 nan 8.230 nan 0.000 0.475 192 N N 2.332 120.849 118.700 -0.305 0.000 2.546 192 N HA 0.077 4.820 4.740 0.004 0.000 0.238 192 N C 0.113 175.451 175.510 -0.287 0.000 0.984 192 N CA -0.326 52.599 53.050 -0.207 0.000 0.935 192 N CB 0.689 39.077 38.487 -0.165 0.000 1.122 192 N HN 0.454 nan 8.380 nan 0.000 0.510 193 W N 1.673 122.931 121.300 -0.071 0.000 2.800 193 W HA 0.096 4.758 4.660 0.004 0.000 0.249 193 W C 1.427 177.891 176.519 -0.092 0.000 1.294 193 W CA -0.183 57.112 57.345 -0.084 0.000 1.402 193 W CB 0.473 29.856 29.460 -0.129 0.000 1.126 193 W HN 0.473 nan 8.180 nan 0.000 0.652 194 D N -0.219 120.212 120.400 0.052 0.000 2.149 194 D HA -0.119 4.524 4.640 0.004 0.000 0.201 194 D C 2.230 178.475 176.300 -0.092 0.000 0.972 194 D CA 1.218 55.218 54.000 0.000 0.000 0.835 194 D CB -0.303 40.490 40.800 -0.011 0.000 0.966 194 D HN 0.052 nan 8.370 nan 0.000 0.476 195 V N 1.700 121.498 119.914 -0.193 0.000 2.379 195 V HA -0.175 3.948 4.120 0.004 0.000 0.245 195 V C 2.611 178.360 176.094 -0.576 0.000 1.044 195 V CA 1.615 63.663 62.300 -0.420 0.000 1.036 195 V CB -0.674 30.899 31.823 -0.417 0.000 0.664 195 V HN 0.138 nan 8.190 nan 0.000 0.453 196 A N 0.235 122.860 122.820 -0.325 0.000 1.940 196 A HA -0.284 4.038 4.320 0.004 0.000 0.219 196 A C 2.183 179.817 177.584 0.082 0.000 1.176 196 A CA 2.190 54.160 52.037 -0.112 0.000 0.631 196 A CB -0.493 18.443 19.000 -0.106 0.000 0.814 196 A HN 0.612 nan 8.150 nan 0.000 0.446 197 E N 0.313 120.560 120.200 0.079 0.000 2.077 197 E HA -0.195 4.158 4.350 0.004 0.000 0.193 197 E C 1.822 178.527 176.600 0.175 0.000 0.989 197 E CA 1.813 58.312 56.400 0.165 0.000 0.800 197 E CB -0.309 29.458 29.700 0.112 0.000 0.746 197 E HN 0.704 nan 8.360 nan 0.000 0.452 198 E N -0.836 119.378 120.200 0.024 0.000 2.058 198 E HA -0.174 4.178 4.350 0.004 0.000 0.194 198 E C 1.844 178.557 176.600 0.188 0.000 0.997 198 E CA 1.283 57.706 56.400 0.039 0.000 0.801 198 E CB -0.252 29.393 29.700 -0.092 0.000 0.746 198 E HN 0.301 nan 8.360 nan 0.000 0.450 199 F N 0.061 120.089 119.950 0.131 0.000 2.095 199 F HA -0.179 4.350 4.527 0.003 0.000 0.298 199 F C 2.180 178.076 175.800 0.161 0.000 1.104 199 F CA 0.767 58.841 58.000 0.123 0.000 1.232 199 F CB -1.148 37.926 39.000 0.123 0.000 0.987 199 F HN 0.052 nan 8.300 nan 0.000 0.475 200 F N 1.395 121.502 119.950 0.261 0.000 2.095 200 F HA -0.216 4.315 4.527 0.006 0.000 0.298 200 F C 2.261 178.143 175.800 0.135 0.000 1.104 200 F CA 1.756 59.868 58.000 0.187 0.000 1.232 200 F CB -0.379 38.726 39.000 0.175 0.000 0.987 200 F HN -0.186 nan 8.300 nan 0.000 0.475 201 K N 0.304 120.772 120.400 0.113 0.000 2.025 201 K HA -0.194 4.129 4.320 0.004 0.000 0.207 201 K C 2.141 178.718 176.600 -0.038 0.000 1.049 201 K CA 1.242 57.526 56.287 -0.006 0.000 0.933 201 K CB -0.650 31.908 32.500 0.097 0.000 0.714 201 K HN 0.198 nan 8.250 nan 0.000 0.438 202 K N 1.594 122.019 120.400 0.043 0.000 2.360 202 K HA -0.095 4.228 4.320 0.004 0.000 0.201 202 K C 0.206 176.802 176.600 -0.007 0.000 1.046 202 K CA 0.934 57.247 56.287 0.043 0.000 0.940 202 K CB 0.083 32.652 32.500 0.115 0.000 0.748 202 K HN 0.179 nan 8.250 nan 0.000 0.465 203 A N 0.000 122.786 122.820 -0.057 0.000 2.254 203 A HA 0.000 4.323 4.320 0.004 0.000 0.244 203 A CA 0.000 51.983 52.037 -0.090 0.000 0.836 203 A CB 0.000 18.970 19.000 -0.051 0.000 0.831 203 A HN 0.000 nan 8.150 nan 0.000 0.486