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 3bzw_1_F DATA FIRST_RESID 39 DATA SEQUENCE IQHPWQGKKV GYIGDSITDP NXXXXNIKKY WDFLKEWLGI TPFVYGISGR DATA SEQUENCE QWDDVPRQAE KLKKEHGGEV DAILVFXGTN DYNSSVPIGE WFTEQEEQVL DATA SEQUENCE SAHGEXKKXV TRKKRTPVXT QDTYRGRINI GITQLKKLFP DKQIVLLTPL DATA SEQUENCE HRSLANFGDK NVQPDESYQN GCGEYIDAYV QAIKEAGNIW GIPVIDFNAV DATA SEQUENCE TGXNPXVEEQ LIYFYDAGYD RLHPDTKGQE RXARTLXYQL LALPVAF 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 39 I HA 0.000 nan 4.170 nan 0.000 0.288 39 I C 0.000 176.135 176.117 0.030 0.000 1.063 39 I CA 0.000 61.312 61.300 0.020 0.000 1.566 39 I CB 0.000 38.008 38.000 0.014 0.000 1.214 40 Q N 3.646 123.466 119.800 0.033 0.000 2.301 40 Q HA 0.370 4.710 4.340 -0.000 0.000 0.267 40 Q C -0.910 175.139 176.000 0.082 0.000 1.035 40 Q CA -0.791 55.048 55.803 0.061 0.000 0.856 40 Q CB 1.489 30.260 28.738 0.054 0.000 1.337 40 Q HN 0.772 nan 8.270 nan 0.000 0.450 41 H N 4.658 123.753 119.070 0.041 0.000 3.046 41 H HA 0.040 4.596 4.556 -0.000 0.000 0.303 41 H C -1.698 173.685 175.328 0.092 0.000 1.002 41 H CA -1.267 54.822 56.048 0.069 0.000 1.460 41 H CB 1.273 31.069 29.762 0.056 0.000 1.493 41 H HN 0.550 nan 8.280 nan 0.000 0.559 42 P HA -0.147 nan 4.420 nan 0.000 0.221 42 P C 0.663 178.040 177.300 0.129 0.000 1.145 42 P CA 1.107 64.287 63.100 0.134 0.000 0.795 42 P CB -0.001 31.731 31.700 0.053 0.000 0.775 43 W N -0.245 121.245 121.300 0.317 0.000 3.278 43 W HA 0.258 4.918 4.660 -0.000 0.000 0.308 43 W C 0.999 177.513 176.519 -0.009 0.000 1.253 43 W CA -0.275 57.132 57.345 0.103 0.000 1.759 43 W CB -0.881 28.635 29.460 0.093 0.000 1.093 43 W HN -0.048 nan 8.180 nan 0.000 0.648 44 Q N 0.945 120.856 119.800 0.185 0.000 2.286 44 Q HA 0.294 4.634 4.340 -0.000 0.000 0.290 44 Q C 1.452 177.472 176.000 0.034 0.000 1.049 44 Q CA 1.727 57.574 55.803 0.072 0.000 0.923 44 Q CB 0.572 29.361 28.738 0.085 0.000 1.183 44 Q HN 0.376 nan 8.270 nan 0.000 0.383 45 G N 2.934 111.745 108.800 0.018 0.000 2.187 45 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.261 45 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.261 45 G C -0.210 174.671 174.900 -0.032 0.000 1.000 45 G CA 0.525 45.622 45.100 -0.005 0.000 0.718 45 G HN 0.529 nan 8.290 nan 0.000 0.519 46 K N -0.009 120.369 120.400 -0.036 0.000 2.090 46 K HA 0.504 4.824 4.320 -0.000 0.000 0.249 46 K C 0.513 177.045 176.600 -0.113 0.000 0.995 46 K CA -0.438 55.795 56.287 -0.089 0.000 0.914 46 K CB 0.889 33.298 32.500 -0.152 0.000 1.057 46 K HN 0.284 nan 8.250 nan 0.000 0.462 47 K N 0.946 121.252 120.400 -0.156 0.000 2.213 47 K HA 0.410 4.730 4.320 -0.000 0.000 0.270 47 K C -0.722 175.721 176.600 -0.263 0.000 1.002 47 K CA -0.635 55.480 56.287 -0.286 0.000 0.868 47 K CB 1.471 33.852 32.500 -0.199 0.000 1.093 47 K HN 0.139 nan 8.250 nan 0.000 0.454 48 V N 1.696 121.399 119.914 -0.352 0.000 2.656 48 V HA 0.449 4.569 4.120 -0.000 0.000 0.307 48 V C 0.216 176.075 176.094 -0.392 0.000 1.051 48 V CA -1.017 61.089 62.300 -0.325 0.000 0.893 48 V CB 2.009 33.644 31.823 -0.313 0.000 0.999 48 V HN 0.928 nan 8.190 nan 0.000 0.426 49 G N 2.715 111.353 108.800 -0.271 0.000 2.338 49 G HA2 0.544 4.504 3.960 -0.000 0.000 0.298 49 G HA3 0.544 4.504 3.960 -0.000 0.000 0.298 49 G C -1.351 173.388 174.900 -0.269 0.000 1.140 49 G CA -0.143 44.901 45.100 -0.093 0.000 0.860 49 G HN 0.549 nan 8.290 nan 0.000 0.470 50 Y N 2.076 122.407 120.300 0.050 0.000 2.356 50 Y HA 0.443 4.993 4.550 -0.000 0.000 0.334 50 Y C 0.479 176.430 175.900 0.086 0.000 0.958 50 Y CA -0.640 57.488 58.100 0.046 0.000 1.196 50 Y CB 1.581 39.987 38.460 -0.089 0.000 1.137 50 Y HN 0.281 nan 8.280 nan 0.000 0.485 51 I N 3.140 123.834 120.570 0.206 0.000 2.377 51 I HA 0.779 4.949 4.170 -0.000 0.000 0.293 51 I C 0.556 176.748 176.117 0.125 0.000 0.987 51 I CA -0.091 61.283 61.300 0.122 0.000 1.185 51 I CB 1.639 39.636 38.000 -0.005 0.000 1.341 51 I HN 0.831 nan 8.210 nan 0.000 0.455 52 G N 4.715 113.562 108.800 0.078 0.000 2.441 52 G HA2 0.221 4.181 3.960 -0.000 0.000 0.225 52 G HA3 0.221 4.181 3.960 -0.000 0.000 0.225 52 G C -1.864 173.043 174.900 0.012 0.000 1.200 52 G CA -0.278 44.850 45.100 0.047 0.000 0.947 52 G HN 0.564 nan 8.290 nan 0.000 0.484 53 D N -1.358 119.040 120.400 -0.004 0.000 2.636 53 D HA 0.492 5.132 4.640 -0.000 0.000 0.236 53 D C 1.960 178.277 176.300 0.028 0.000 1.176 53 D CA 0.941 54.941 54.000 -0.001 0.000 1.081 53 D CB 0.044 40.832 40.800 -0.019 0.000 1.213 53 D HN 0.792 nan 8.370 nan 0.000 0.633 54 S N -0.694 115.018 115.700 0.020 0.000 2.419 54 S HA -0.129 4.340 4.470 -0.000 0.000 0.233 54 S C 1.911 176.534 174.600 0.038 0.000 1.016 54 S CA 0.624 58.817 58.200 -0.011 0.000 0.974 54 S CB -0.948 62.191 63.200 -0.102 0.000 0.786 54 S HN 0.480 nan 8.310 nan 0.000 0.492 55 I N 1.330 121.960 120.570 0.101 0.000 2.916 55 I HA -0.066 4.104 4.170 -0.000 0.000 0.267 55 I C 1.910 178.232 176.117 0.341 0.000 1.263 55 I CA 1.081 62.490 61.300 0.181 0.000 1.471 55 I CB -0.349 37.719 38.000 0.113 0.000 1.089 55 I HN 0.396 nan 8.210 nan 0.000 0.468 56 T N -1.806 112.944 114.554 0.325 0.000 2.978 56 T HA 0.027 4.377 4.350 -0.000 0.000 0.248 56 T C 0.570 175.487 174.700 0.361 0.000 1.018 56 T CA -0.235 62.155 62.100 0.484 0.000 1.026 56 T CB 0.027 69.161 68.868 0.443 0.000 1.032 56 T HN 0.138 nan 8.240 nan 0.000 0.485 57 D N 2.550 123.057 120.400 0.179 0.000 2.520 57 D HA 0.008 4.648 4.640 -0.000 0.000 0.243 57 D C -1.714 174.677 176.300 0.151 0.000 1.160 57 D CA -1.512 52.544 54.000 0.094 0.000 0.877 57 D CB 1.415 42.226 40.800 0.017 0.000 1.150 57 D HN 0.056 nan 8.370 nan 0.000 0.494 58 P HA -0.107 nan 4.420 nan 0.000 0.215 58 P C 0.467 177.817 177.300 0.082 0.000 1.157 58 P CA 0.856 64.106 63.100 0.249 0.000 0.868 58 P CB 0.187 31.954 31.700 0.112 0.000 0.788 65 I N 1.000 121.583 120.570 0.022 0.000 2.499 65 I HA 0.276 4.446 4.170 -0.000 0.000 0.288 65 I C -0.900 175.155 176.117 -0.104 0.000 1.048 65 I CA -0.729 60.575 61.300 0.007 0.000 1.062 65 I CB 2.597 40.600 38.000 0.005 0.000 1.238 65 I HN -0.033 nan 8.210 nan 0.000 0.426 66 K N 6.299 126.620 120.400 -0.133 0.000 2.248 66 K HA 0.319 4.639 4.320 -0.000 0.000 0.281 66 K C -0.469 175.904 176.600 -0.377 0.000 1.054 66 K CA -0.669 55.406 56.287 -0.354 0.000 0.903 66 K CB 0.762 32.988 32.500 -0.457 0.000 1.077 66 K HN 0.353 nan 8.250 nan 0.000 0.474 67 K N 3.533 123.509 120.400 -0.706 0.000 2.202 67 K HA 0.001 4.321 4.320 -0.000 0.000 0.264 67 K C 1.122 177.239 176.600 -0.804 0.000 1.010 67 K CA -0.003 55.798 56.287 -0.809 0.000 0.940 67 K CB 0.231 31.877 32.500 -1.424 0.000 0.983 67 K HN 0.624 nan 8.250 nan 0.000 0.475 68 Y N 0.373 120.437 120.300 -0.392 0.000 2.193 68 Y HA -0.229 4.320 4.550 -0.000 0.000 0.285 68 Y C 1.859 177.581 175.900 -0.296 0.000 1.166 68 Y CA 1.225 59.236 58.100 -0.148 0.000 1.181 68 Y CB -0.717 37.756 38.460 0.021 0.000 0.976 68 Y HN 0.688 nan 8.280 nan 0.000 0.520 69 W N 0.784 121.489 121.300 -0.991 0.000 2.465 69 W HA -0.038 4.622 4.660 -0.000 0.000 0.268 69 W C 0.856 177.035 176.519 -0.567 0.000 1.242 69 W CA 0.802 57.578 57.345 -0.949 0.000 1.248 69 W CB -0.815 27.594 29.460 -1.752 0.000 1.118 69 W HN 0.218 nan 8.180 nan 0.000 0.587 70 D N 0.721 120.613 120.400 -0.846 0.000 2.194 70 D HA -0.071 4.569 4.640 -0.000 0.000 0.204 70 D C 1.796 177.700 176.300 -0.660 0.000 0.964 70 D CA 1.048 54.634 54.000 -0.691 0.000 0.846 70 D CB -0.477 39.696 40.800 -1.046 0.000 0.962 70 D HN -0.062 nan 8.370 nan 0.000 0.490 71 F N 0.319 119.852 119.950 -0.694 0.000 2.163 71 F HA 0.034 4.561 4.527 -0.000 0.000 0.297 71 F C 2.228 177.369 175.800 -1.097 0.000 1.094 71 F CA 0.649 57.991 58.000 -1.096 0.000 1.290 71 F CB -0.424 37.756 39.000 -1.366 0.000 1.017 71 F HN -0.033 nan 8.300 nan 0.000 0.483 72 L N -0.019 120.976 121.223 -0.381 0.000 2.083 72 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 72 L C 2.513 179.347 176.870 -0.059 0.000 1.083 72 L CA 1.387 56.174 54.840 -0.089 0.000 0.752 72 L CB -0.664 41.444 42.059 0.080 0.000 0.899 72 L HN 0.125 nan 8.230 nan 0.000 0.433 73 K N 0.719 121.053 120.400 -0.111 0.000 2.057 73 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 73 K C 1.848 178.403 176.600 -0.074 0.000 1.049 73 K CA 1.691 57.937 56.287 -0.068 0.000 0.931 73 K CB 0.039 32.495 32.500 -0.075 0.000 0.714 73 K HN 0.393 nan 8.250 nan 0.000 0.440 74 E N -0.571 119.531 120.200 -0.163 0.000 2.072 74 E HA -0.162 4.188 4.350 -0.000 0.000 0.190 74 E C 1.992 178.651 176.600 0.100 0.000 0.982 74 E CA 1.067 57.415 56.400 -0.086 0.000 0.803 74 E CB -0.119 29.473 29.700 -0.180 0.000 0.755 74 E HN 0.455 nan 8.360 nan 0.000 0.453 75 W N 0.494 121.811 121.300 0.029 0.000 2.407 75 W HA 0.062 4.722 4.660 -0.000 0.000 0.305 75 W C 1.817 178.318 176.519 -0.030 0.000 1.196 75 W CA 0.545 57.894 57.345 0.008 0.000 1.311 75 W CB -0.538 28.925 29.460 0.006 0.000 1.135 75 W HN 0.037 nan 8.180 nan 0.000 0.514 76 L N -0.330 121.003 121.223 0.184 0.000 2.808 76 L HA 0.350 4.690 4.340 -0.000 0.000 0.246 76 L C 1.404 178.298 176.870 0.041 0.000 1.153 76 L CA 0.455 55.330 54.840 0.058 0.000 0.956 76 L CB -0.467 41.566 42.059 -0.043 0.000 1.270 76 L HN 0.135 nan 8.230 nan 0.000 0.528 77 G N 1.666 110.490 108.800 0.041 0.000 2.221 77 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.265 77 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.265 77 G C 0.110 175.009 174.900 -0.001 0.000 1.041 77 G CA -0.035 45.074 45.100 0.014 0.000 0.807 77 G HN 0.335 nan 8.290 nan 0.000 0.502 78 I N 1.715 122.292 120.570 0.011 0.000 2.322 78 I HA 0.167 4.337 4.170 -0.000 0.000 0.292 78 I C 0.853 176.943 176.117 -0.046 0.000 1.060 78 I CA -0.297 61.010 61.300 0.010 0.000 1.309 78 I CB 0.948 39.011 38.000 0.104 0.000 1.415 78 I HN 0.018 nan 8.210 nan 0.000 0.492 79 T N 8.951 123.415 114.554 -0.151 0.000 2.769 79 T HA 0.160 4.510 4.350 -0.000 0.000 0.293 79 T C -2.217 172.216 174.700 -0.445 0.000 0.931 79 T CA -0.730 61.200 62.100 -0.283 0.000 1.139 79 T CB 0.173 68.821 68.868 -0.367 0.000 0.881 79 T HN 0.407 nan 8.240 nan 0.000 0.532 80 P HA 0.404 nan 4.420 nan 0.000 0.294 80 P C -1.139 175.935 177.300 -0.377 0.000 1.294 80 P CA -0.702 62.265 63.100 -0.221 0.000 0.827 80 P CB 0.768 32.400 31.700 -0.114 0.000 0.992 81 F N 2.165 122.040 119.950 -0.124 0.000 2.359 81 F HA 0.234 4.761 4.527 -0.000 0.000 0.370 81 F C 0.266 175.956 175.800 -0.182 0.000 1.077 81 F CA -1.170 56.705 58.000 -0.208 0.000 1.136 81 F CB 1.542 40.472 39.000 -0.117 0.000 1.387 81 F HN -0.068 nan 8.300 nan 0.000 0.468 82 V N 3.748 123.441 119.914 -0.368 0.000 2.385 82 V HA 0.068 4.188 4.120 -0.000 0.000 0.269 82 V C -0.238 175.506 176.094 -0.584 0.000 1.043 82 V CA -0.213 61.782 62.300 -0.510 0.000 0.906 82 V CB 0.523 31.717 31.823 -1.049 0.000 0.995 82 V HN 0.663 nan 8.190 nan 0.000 0.467 83 Y N 2.426 122.680 120.300 -0.076 0.000 2.481 83 Y HA 0.397 4.947 4.550 -0.000 0.000 0.247 83 Y C 1.811 177.692 175.900 -0.032 0.000 1.151 83 Y CA -0.207 57.868 58.100 -0.041 0.000 1.238 83 Y CB 0.351 38.803 38.460 -0.013 0.000 1.179 83 Y HN 0.698 nan 8.280 nan 0.000 0.524 84 G N 1.718 110.554 108.800 0.059 0.000 2.353 84 G HA2 0.336 4.296 3.960 -0.000 0.000 0.239 84 G HA3 0.336 4.296 3.960 -0.000 0.000 0.239 84 G C -0.400 174.515 174.900 0.024 0.000 1.295 84 G CA 0.157 45.295 45.100 0.063 0.000 0.884 84 G HN 0.033 nan 8.290 nan 0.000 0.537 85 I N 0.820 121.402 120.570 0.020 0.000 2.582 85 I HA 0.217 4.387 4.170 -0.000 0.000 0.292 85 I C 0.596 176.709 176.117 -0.007 0.000 1.066 85 I CA -0.860 60.440 61.300 0.001 0.000 1.053 85 I CB 1.703 39.705 38.000 0.003 0.000 1.241 85 I HN 0.537 nan 8.210 nan 0.000 0.421 86 S N 3.509 119.193 115.700 -0.027 0.000 2.593 86 S HA 0.199 4.669 4.470 -0.000 0.000 0.300 86 S C 1.363 175.946 174.600 -0.027 0.000 1.267 86 S CA 1.273 59.447 58.200 -0.043 0.000 1.065 86 S CB 0.006 63.154 63.200 -0.085 0.000 0.807 86 S HN 1.248 nan 8.310 nan 0.000 0.499 87 G N 4.621 113.414 108.800 -0.012 0.000 2.220 87 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.269 87 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.269 87 G C 0.309 175.215 174.900 0.010 0.000 0.977 87 G CA 0.379 45.478 45.100 -0.001 0.000 0.634 87 G HN 0.743 nan 8.290 nan 0.000 0.539 88 R N 0.549 121.054 120.500 0.007 0.000 2.738 88 R HA 0.497 4.837 4.340 -0.000 0.000 0.268 88 R C 0.841 177.158 176.300 0.029 0.000 1.062 88 R CA 0.355 56.462 56.100 0.012 0.000 1.158 88 R CB 0.224 30.524 30.300 0.000 0.000 1.046 88 R HN 0.671 nan 8.270 nan 0.000 0.493 89 Q N -0.600 119.231 119.800 0.052 0.000 2.814 89 Q HA 0.195 4.535 4.340 -0.000 0.000 0.283 89 Q C 0.568 176.642 176.000 0.124 0.000 1.071 89 Q CA -0.703 55.175 55.803 0.125 0.000 0.849 89 Q CB 0.776 29.611 28.738 0.163 0.000 1.437 89 Q HN 0.524 nan 8.270 nan 0.000 0.492 90 W N 1.682 123.067 121.300 0.141 0.000 2.387 90 W HA -0.156 4.504 4.660 -0.000 0.000 0.272 90 W C 1.395 177.939 176.519 0.041 0.000 1.224 90 W CA 1.757 59.154 57.345 0.087 0.000 1.210 90 W CB 0.194 29.682 29.460 0.047 0.000 1.125 90 W HN 0.755 nan 8.180 nan 0.000 0.572 91 D N -1.224 119.319 120.400 0.238 0.000 2.348 91 D HA -0.182 4.458 4.640 -0.000 0.000 0.216 91 D C 1.132 177.476 176.300 0.072 0.000 0.970 91 D CA 1.136 55.224 54.000 0.148 0.000 0.889 91 D CB -0.619 40.252 40.800 0.119 0.000 0.912 91 D HN 0.151 nan 8.370 nan 0.000 0.524 92 D N -0.442 119.977 120.400 0.032 0.000 2.339 92 D HA 0.010 4.649 4.640 -0.000 0.000 0.217 92 D C 1.842 178.109 176.300 -0.055 0.000 1.050 92 D CA -0.001 53.995 54.000 -0.008 0.000 0.856 92 D CB 0.390 41.184 40.800 -0.010 0.000 0.922 92 D HN -0.041 nan 8.370 nan 0.000 0.518 93 V N 1.429 121.280 119.914 -0.106 0.000 2.295 93 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 93 V C -0.564 175.483 176.094 -0.079 0.000 1.049 93 V CA 1.754 63.948 62.300 -0.177 0.000 1.024 93 V CB -1.145 30.474 31.823 -0.339 0.000 0.648 93 V HN 0.238 nan 8.190 nan 0.000 0.447 94 P HA -0.167 nan 4.420 nan 0.000 0.215 94 P C 1.802 179.082 177.300 -0.033 0.000 1.153 94 P CA 1.431 64.518 63.100 -0.021 0.000 0.853 94 P CB -0.117 31.580 31.700 -0.005 0.000 0.788 95 R N 0.046 120.529 120.500 -0.028 0.000 2.073 95 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 95 R C 2.250 178.521 176.300 -0.048 0.000 1.134 95 R CA 1.725 57.808 56.100 -0.029 0.000 0.952 95 R CB -0.504 29.790 30.300 -0.010 0.000 0.850 95 R HN 0.230 nan 8.270 nan 0.000 0.433 96 Q N -0.507 119.263 119.800 -0.049 0.000 2.084 96 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 96 Q C 2.128 178.007 176.000 -0.201 0.000 0.978 96 Q CA 1.541 57.296 55.803 -0.080 0.000 0.844 96 Q CB -0.077 28.652 28.738 -0.014 0.000 0.898 96 Q HN 0.439 nan 8.270 nan 0.000 0.426 97 A N 1.197 123.960 122.820 -0.096 0.000 1.902 97 A HA -0.237 4.082 4.320 -0.000 0.000 0.217 97 A C 1.803 179.384 177.584 -0.005 0.000 1.181 97 A CA 1.582 53.623 52.037 0.007 0.000 0.623 97 A CB -0.400 18.655 19.000 0.091 0.000 0.818 97 A HN 0.325 nan 8.150 nan 0.000 0.443 98 E N -0.605 119.552 120.200 -0.072 0.000 2.077 98 E HA -0.184 4.165 4.350 -0.000 0.000 0.193 98 E C 2.095 178.618 176.600 -0.128 0.000 0.989 98 E CA 1.403 57.745 56.400 -0.097 0.000 0.800 98 E CB -0.088 29.564 29.700 -0.079 0.000 0.746 98 E HN 0.637 nan 8.360 nan 0.000 0.452 99 K N 0.554 120.847 120.400 -0.180 0.000 2.097 99 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 99 K C 2.167 178.556 176.600 -0.351 0.000 1.050 99 K CA 0.665 56.834 56.287 -0.197 0.000 0.938 99 K CB -0.041 32.395 32.500 -0.106 0.000 0.718 99 K HN 0.032 nan 8.250 nan 0.000 0.442 100 L N 1.615 122.447 121.223 -0.651 0.000 2.046 100 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 100 L C 2.124 178.975 176.870 -0.032 0.000 1.077 100 L CA 1.857 56.382 54.840 -0.526 0.000 0.747 100 L CB -0.517 41.261 42.059 -0.468 0.000 0.896 100 L HN 0.024 nan 8.230 nan 0.000 0.432 101 K N 0.361 120.822 120.400 0.102 0.000 2.026 101 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 101 K C 2.238 178.808 176.600 -0.050 0.000 1.048 101 K CA 1.679 58.010 56.287 0.074 0.000 0.929 101 K CB -0.382 31.997 32.500 -0.202 0.000 0.713 101 K HN 0.404 nan 8.250 nan 0.000 0.439 102 K N 1.004 121.345 120.400 -0.098 0.000 2.032 102 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 102 K C 1.695 178.202 176.600 -0.155 0.000 1.048 102 K CA 1.721 57.941 56.287 -0.111 0.000 0.927 102 K CB 0.039 32.479 32.500 -0.099 0.000 0.712 102 K HN 0.253 nan 8.250 nan 0.000 0.441 103 E N -1.363 118.707 120.200 -0.217 0.000 2.299 103 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 103 E C 0.608 176.726 176.600 -0.803 0.000 0.998 103 E CA 0.565 56.692 56.400 -0.455 0.000 0.851 103 E CB 0.251 29.685 29.700 -0.444 0.000 0.795 103 E HN 0.421 nan 8.360 nan 0.000 0.492 104 H N -1.431 117.519 119.070 -0.200 0.000 2.985 104 H HA 0.178 4.734 4.556 -0.000 0.000 0.246 104 H C 1.439 176.718 175.328 -0.081 0.000 1.181 104 H CA 0.347 56.220 56.048 -0.291 0.000 0.972 104 H CB 0.677 29.945 29.762 -0.825 0.000 2.016 104 H HN 0.162 nan 8.280 nan 0.000 0.672 105 G N 0.798 109.637 108.800 0.065 0.000 2.505 105 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 105 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 105 G C 1.710 176.690 174.900 0.133 0.000 1.145 105 G CA 1.031 46.219 45.100 0.147 0.000 0.761 105 G HN 0.445 nan 8.290 nan 0.000 0.571 106 G N -0.754 108.090 108.800 0.075 0.000 2.985 106 G HA2 0.275 4.235 3.960 -0.000 0.000 0.209 106 G HA3 0.275 4.235 3.960 -0.000 0.000 0.209 106 G C 1.312 176.270 174.900 0.096 0.000 1.165 106 G CA 0.530 45.674 45.100 0.072 0.000 0.776 106 G HN 0.508 nan 8.290 nan 0.000 0.541 107 E N -0.909 119.373 120.200 0.136 0.000 2.306 107 E HA 0.113 4.463 4.350 -0.000 0.000 0.201 107 E C 0.627 177.362 176.600 0.224 0.000 0.874 107 E CA -0.305 56.207 56.400 0.186 0.000 0.972 107 E CB 0.655 30.514 29.700 0.265 0.000 0.957 107 E HN 0.105 nan 8.360 nan 0.000 0.492 108 V N 2.662 122.733 119.914 0.261 0.000 2.617 108 V HA -0.095 4.024 4.120 -0.000 0.000 0.304 108 V C 0.275 176.398 176.094 0.048 0.000 1.040 108 V CA 0.874 63.297 62.300 0.205 0.000 1.149 108 V CB 0.815 32.716 31.823 0.130 0.000 0.914 108 V HN 0.217 nan 8.190 nan 0.000 0.487 109 D N 4.642 125.017 120.400 -0.042 0.000 2.379 109 D HA 0.333 4.973 4.640 -0.000 0.000 0.218 109 D C 0.365 176.547 176.300 -0.198 0.000 1.006 109 D CA 1.180 55.107 54.000 -0.120 0.000 0.893 109 D CB 1.003 41.692 40.800 -0.184 0.000 1.019 109 D HN 0.709 nan 8.370 nan 0.000 0.503 110 A N 0.177 122.861 122.820 -0.226 0.000 2.609 110 A HA 0.714 5.034 4.320 -0.000 0.000 0.291 110 A C -1.562 175.909 177.584 -0.187 0.000 1.096 110 A CA -0.561 51.337 52.037 -0.232 0.000 0.684 110 A CB 1.479 20.212 19.000 -0.445 0.000 1.282 110 A HN 0.010 nan 8.150 nan 0.000 0.412 111 I N 0.650 121.147 120.570 -0.122 0.000 2.569 111 I HA 0.417 4.587 4.170 -0.000 0.000 0.290 111 I C -1.160 174.934 176.117 -0.038 0.000 1.088 111 I CA -0.335 60.869 61.300 -0.160 0.000 1.047 111 I CB 1.984 39.827 38.000 -0.263 0.000 1.237 111 I HN 0.466 nan 8.210 nan 0.000 0.421 112 L N 6.190 127.365 121.223 -0.080 0.000 2.341 112 L HA 0.648 4.988 4.340 -0.000 0.000 0.278 112 L C -0.822 176.083 176.870 0.058 0.000 1.005 112 L CA -1.040 53.802 54.840 0.003 0.000 0.818 112 L CB 2.162 44.223 42.059 0.004 0.000 1.259 112 L HN 0.251 nan 8.230 nan 0.000 0.418 113 V N 3.662 123.621 119.914 0.076 0.000 2.378 113 V HA 0.447 4.567 4.120 -0.000 0.000 0.288 113 V C -0.535 175.680 176.094 0.201 0.000 1.016 113 V CA -0.377 61.969 62.300 0.076 0.000 0.840 113 V CB 1.638 33.459 31.823 -0.004 0.000 0.994 113 V HN 0.434 nan 8.190 nan 0.000 0.431 117 T N 0.955 115.607 114.554 0.163 0.000 2.803 117 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 117 T C 2.052 176.795 174.700 0.071 0.000 1.052 117 T CA 2.200 64.352 62.100 0.088 0.000 1.136 117 T CB -0.351 68.551 68.868 0.057 0.000 0.864 117 T HN 0.431 nan 8.240 nan 0.000 0.467 118 N N 0.133 118.872 118.700 0.065 0.000 2.354 118 N HA -0.029 4.711 4.740 -0.000 0.000 0.179 118 N C 1.333 176.830 175.510 -0.022 0.000 1.021 118 N CA 1.045 54.113 53.050 0.030 0.000 0.887 118 N CB 0.021 38.535 38.487 0.044 0.000 0.974 118 N HN 0.421 nan 8.380 nan 0.000 0.437 119 D N -0.194 120.211 120.400 0.008 0.000 2.144 119 D HA -0.179 4.461 4.640 -0.000 0.000 0.200 119 D C 1.565 177.584 176.300 -0.469 0.000 0.978 119 D CA 0.760 54.728 54.000 -0.053 0.000 0.833 119 D CB -0.078 40.839 40.800 0.195 0.000 0.961 119 D HN 0.324 nan 8.370 nan 0.000 0.470 120 Y N 1.488 121.232 120.300 -0.925 0.000 2.114 120 Y HA -0.221 4.329 4.550 -0.000 0.000 0.284 120 Y C 1.945 177.544 175.900 -0.502 0.000 1.143 120 Y CA 1.575 58.914 58.100 -1.268 0.000 1.135 120 Y CB -0.550 37.348 38.460 -0.937 0.000 0.980 120 Y HN -0.138 nan 8.280 nan 0.000 0.499 121 N N -0.205 118.205 118.700 -0.484 0.000 2.223 121 N HA -0.159 4.581 4.740 -0.000 0.000 0.185 121 N C 1.268 176.582 175.510 -0.326 0.000 1.016 121 N CA 1.682 54.475 53.050 -0.429 0.000 0.863 121 N CB -0.366 38.056 38.487 -0.109 0.000 0.983 121 N HN 0.312 nan 8.380 nan 0.000 0.429 122 S N -0.470 115.087 115.700 -0.238 0.000 2.671 122 S HA 0.116 4.586 4.470 -0.000 0.000 0.220 122 S C 0.124 174.637 174.600 -0.145 0.000 0.951 122 S CA 0.116 58.230 58.200 -0.144 0.000 0.932 122 S CB -0.116 63.045 63.200 -0.065 0.000 0.777 122 S HN 0.318 nan 8.310 nan 0.000 0.508 123 S N 0.857 116.416 115.700 -0.235 0.000 3.631 123 S HA -0.119 4.351 4.470 -0.000 0.000 0.366 123 S C 0.142 174.724 174.600 -0.031 0.000 0.993 123 S CA 0.041 58.151 58.200 -0.149 0.000 1.167 123 S CB -1.671 61.457 63.200 -0.121 0.000 0.909 123 S HN 0.386 nan 8.310 nan 0.000 0.478 124 V N 2.379 122.299 119.914 0.011 0.000 2.439 124 V HA 0.199 4.319 4.120 -0.000 0.000 0.271 124 V C -1.633 174.564 176.094 0.172 0.000 1.040 124 V CA -1.526 60.840 62.300 0.109 0.000 1.002 124 V CB 0.469 32.401 31.823 0.182 0.000 1.000 124 V HN 0.153 nan 8.190 nan 0.000 0.477 125 P HA 0.081 nan 4.420 nan 0.000 0.265 125 P C 1.050 178.364 177.300 0.023 0.000 1.193 125 P CA -0.103 63.026 63.100 0.048 0.000 0.765 125 P CB 0.525 32.235 31.700 0.017 0.000 0.823 126 I N 1.537 122.066 120.570 -0.068 0.000 2.163 126 I HA -0.141 4.029 4.170 -0.000 0.000 0.243 126 I C 1.671 177.685 176.117 -0.172 0.000 1.085 126 I CA 2.209 63.416 61.300 -0.155 0.000 1.347 126 I CB -2.055 35.799 38.000 -0.244 0.000 1.044 126 I HN 0.675 nan 8.210 nan 0.000 0.408 127 G N 0.954 109.673 108.800 -0.137 0.000 2.525 127 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.248 127 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.248 127 G C -0.192 174.589 174.900 -0.199 0.000 1.238 127 G CA -0.260 44.755 45.100 -0.141 0.000 0.926 127 G HN 0.308 nan 8.290 nan 0.000 0.574 128 E N -0.844 119.240 120.200 -0.194 0.000 2.317 128 E HA 0.442 4.792 4.350 -0.000 0.000 0.270 128 E C 0.443 176.933 176.600 -0.184 0.000 0.885 128 E CA -0.720 55.585 56.400 -0.159 0.000 0.760 128 E CB 1.441 31.133 29.700 -0.014 0.000 1.227 128 E HN 0.577 nan 8.360 nan 0.000 0.434 129 W N 1.018 122.282 121.300 -0.061 0.000 2.407 129 W HA 0.023 4.683 4.660 0.000 0.000 0.305 129 W C 0.554 176.780 176.519 -0.488 0.000 1.196 129 W CA 0.394 57.576 57.345 -0.272 0.000 1.311 129 W CB 0.220 29.521 29.460 -0.266 0.000 1.135 129 W HN 0.370 nan 8.180 nan 0.000 0.514 130 F N -1.029 119.064 119.950 0.238 0.000 2.675 130 F HA 0.498 5.025 4.527 0.000 0.000 0.324 130 F C 0.283 176.132 175.800 0.081 0.000 1.106 130 F CA -1.282 56.795 58.000 0.128 0.000 0.970 130 F CB 1.153 40.200 39.000 0.080 0.000 1.385 130 F HN -0.509 nan 8.300 nan 0.000 0.489 131 T N -1.698 113.033 114.554 0.294 0.000 2.907 131 T HA 0.772 5.122 4.350 -0.000 0.000 0.292 131 T C -1.210 173.569 174.700 0.132 0.000 1.043 131 T CA -0.819 61.378 62.100 0.162 0.000 1.003 131 T CB 2.270 71.205 68.868 0.113 0.000 1.084 131 T HN 0.731 nan 8.240 nan 0.000 0.483 132 E N 1.413 121.658 120.200 0.076 0.000 2.408 132 E HA 0.662 5.012 4.350 -0.000 0.000 0.275 132 E C -1.363 175.249 176.600 0.021 0.000 0.935 132 E CA -1.180 55.240 56.400 0.033 0.000 0.775 132 E CB 2.252 31.953 29.700 0.001 0.000 1.277 132 E HN 0.928 nan 8.360 nan 0.000 0.455 133 Q N 0.137 119.941 119.800 0.007 0.000 2.702 133 Q HA 0.293 4.633 4.340 -0.000 0.000 0.289 133 Q C -1.246 174.752 176.000 -0.004 0.000 0.923 133 Q CA -1.116 54.690 55.803 0.005 0.000 0.787 133 Q CB 1.082 29.828 28.738 0.013 0.000 1.476 133 Q HN 0.396 nan 8.270 nan 0.000 0.402 134 E N 1.437 121.635 120.200 -0.003 0.000 2.373 134 E HA 0.279 4.629 4.350 -0.000 0.000 0.267 134 E C -0.450 176.147 176.600 -0.004 0.000 1.032 134 E CA 0.216 56.613 56.400 -0.007 0.000 0.889 134 E CB 0.761 30.458 29.700 -0.005 0.000 0.984 134 E HN 0.424 nan 8.360 nan 0.000 0.425 135 E N 1.340 121.535 120.200 -0.007 0.000 2.446 135 E HA 0.293 4.643 4.350 -0.000 0.000 0.276 135 E C -0.666 175.931 176.600 -0.004 0.000 0.969 135 E CA -0.897 55.501 56.400 -0.004 0.000 0.800 135 E CB 1.469 31.166 29.700 -0.005 0.000 1.341 135 E HN 0.236 nan 8.360 nan 0.000 0.460 136 Q N 0.596 120.395 119.800 -0.002 0.000 2.316 136 Q HA 0.659 4.998 4.340 -0.000 0.000 0.264 136 Q C -0.706 175.294 176.000 0.000 0.000 0.987 136 Q CA -0.835 54.968 55.803 -0.001 0.000 0.852 136 Q CB 2.519 31.258 28.738 0.001 0.000 1.287 136 Q HN 0.299 nan 8.270 nan 0.000 0.448 137 V N 2.776 122.691 119.914 0.002 0.000 3.012 137 V HA 0.442 4.562 4.120 -0.000 0.000 0.307 137 V C -1.184 174.914 176.094 0.008 0.000 1.166 137 V CA -0.887 61.415 62.300 0.003 0.000 0.974 137 V CB 2.393 34.217 31.823 0.002 0.000 1.040 137 V HN 0.774 nan 8.190 nan 0.000 0.428 138 L N 4.255 125.482 121.223 0.006 0.000 2.410 138 L HA 0.547 4.887 4.340 -0.000 0.000 0.273 138 L C 0.294 177.172 176.870 0.014 0.000 1.152 138 L CA 0.613 55.456 54.840 0.006 0.000 0.855 138 L CB 1.379 43.436 42.059 -0.002 0.000 1.129 138 L HN 0.775 nan 8.230 nan 0.000 0.463 139 S N 2.369 118.085 115.700 0.027 0.000 2.541 139 S HA 0.877 5.347 4.470 -0.000 0.000 0.271 139 S C -1.372 173.259 174.600 0.052 0.000 1.133 139 S CA -0.345 57.891 58.200 0.060 0.000 0.876 139 S CB 1.911 65.189 63.200 0.130 0.000 1.105 139 S HN 0.729 nan 8.310 nan 0.000 0.470 140 A N 2.839 125.639 122.820 -0.033 0.000 2.513 140 A HA 0.708 5.028 4.320 -0.000 0.000 0.296 140 A C -1.783 175.610 177.584 -0.318 0.000 1.052 140 A CA -0.559 51.444 52.037 -0.057 0.000 0.714 140 A CB 0.971 19.923 19.000 -0.079 0.000 1.279 140 A HN 0.928 nan 8.150 nan 0.000 0.397 141 H N 1.107 120.171 119.070 -0.010 0.000 2.514 141 H HA 0.495 5.050 4.556 -0.001 0.000 0.226 141 H C 0.898 176.221 175.328 -0.009 0.000 1.421 141 H CA 0.569 56.610 56.048 -0.010 0.000 1.394 141 H CB 1.040 30.795 29.762 -0.012 0.000 1.701 141 H HN 1.707 nan 8.280 nan 0.000 0.515 142 G N 0.322 109.144 108.800 0.037 0.000 2.307 142 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.210 142 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.210 142 G C 0.218 175.127 174.900 0.016 0.000 1.005 142 G CA -0.181 44.936 45.100 0.027 0.000 0.634 142 G HN 0.453 nan 8.290 nan 0.000 0.496 149 T N 4.524 119.076 114.554 -0.004 0.000 2.794 149 T HA 0.709 5.059 4.350 -0.000 0.000 0.296 149 T C -0.281 174.411 174.700 -0.013 0.000 0.949 149 T CA -0.395 61.700 62.100 -0.008 0.000 1.101 149 T CB 0.257 69.120 68.868 -0.008 0.000 0.905 149 T HN 0.712 nan 8.240 nan 0.000 0.516 150 R N 2.409 122.899 120.500 -0.015 0.000 2.564 150 R HA 0.319 4.659 4.340 -0.000 0.000 0.284 150 R C -0.524 175.760 176.300 -0.028 0.000 1.031 150 R CA -0.898 55.188 56.100 -0.024 0.000 0.904 150 R CB 2.028 32.315 30.300 -0.023 0.000 1.199 150 R HN 0.557 nan 8.270 nan 0.000 0.443 151 K N 2.227 122.606 120.400 -0.036 0.000 2.416 151 K HA 0.055 4.375 4.320 -0.000 0.000 0.283 151 K C -0.381 176.185 176.600 -0.056 0.000 1.037 151 K CA 0.431 56.694 56.287 -0.040 0.000 0.995 151 K CB 0.703 33.177 32.500 -0.044 0.000 0.938 151 K HN 0.391 nan 8.250 nan 0.000 0.475 152 K N 4.307 124.677 120.400 -0.049 0.000 2.270 152 K HA 0.249 4.569 4.320 -0.000 0.000 0.255 152 K C -0.887 175.671 176.600 -0.070 0.000 0.936 152 K CA -0.940 55.309 56.287 -0.063 0.000 0.809 152 K CB 1.058 33.538 32.500 -0.034 0.000 1.131 152 K HN 0.700 nan 8.250 nan 0.000 0.427 153 R N 1.210 121.629 120.500 -0.135 0.000 2.540 153 R HA 0.489 4.829 4.340 -0.000 0.000 0.287 153 R C -1.131 175.174 176.300 0.009 0.000 0.980 153 R CA -0.668 55.346 56.100 -0.144 0.000 0.966 153 R CB 1.633 31.617 30.300 -0.526 0.000 1.106 153 R HN 0.329 nan 8.270 nan 0.000 0.480 154 T N 3.423 118.100 114.554 0.206 0.000 2.879 154 T HA 0.351 4.700 4.350 -0.000 0.000 0.290 154 T C -2.664 172.286 174.700 0.416 0.000 0.993 154 T CA -1.566 60.694 62.100 0.267 0.000 0.975 154 T CB 1.982 70.939 68.868 0.149 0.000 0.981 154 T HN 0.467 nan 8.240 nan 0.000 0.439 155 P HA 0.179 nan 4.420 nan 0.000 0.265 155 P C -0.221 177.141 177.300 0.102 0.000 1.193 155 P CA -0.273 62.879 63.100 0.088 0.000 0.765 155 P CB 0.489 32.264 31.700 0.124 0.000 0.823 159 Q N 0.986 120.807 119.800 0.036 0.000 2.403 159 Q HA 0.071 4.411 4.340 -0.000 0.000 0.203 159 Q C 0.631 176.663 176.000 0.054 0.000 0.932 159 Q CA 0.324 56.157 55.803 0.051 0.000 0.945 159 Q CB 0.285 29.054 28.738 0.051 0.000 1.045 159 Q HN 0.566 nan 8.270 nan 0.000 0.511 160 D N 0.798 121.221 120.400 0.038 0.000 2.269 160 D HA -0.060 4.580 4.640 -0.000 0.000 0.208 160 D C 0.944 177.269 176.300 0.042 0.000 0.963 160 D CA 1.015 55.037 54.000 0.036 0.000 0.864 160 D CB 0.241 41.055 40.800 0.022 0.000 0.936 160 D HN 0.274 nan 8.370 nan 0.000 0.505 161 T N -3.626 110.949 114.554 0.034 0.000 2.916 161 T HA 0.235 4.585 4.350 -0.000 0.000 0.292 161 T C 0.652 175.392 174.700 0.066 0.000 1.064 161 T CA -0.868 61.252 62.100 0.033 0.000 1.011 161 T CB 1.721 70.566 68.868 -0.037 0.000 1.152 161 T HN -0.158 nan 8.240 nan 0.000 0.510 162 Y N 1.273 121.524 120.300 -0.082 0.000 2.163 162 Y HA 0.090 4.640 4.550 -0.000 0.000 0.288 162 Y C 2.717 178.446 175.900 -0.285 0.000 1.136 162 Y CA 1.207 59.247 58.100 -0.101 0.000 1.147 162 Y CB -0.193 38.227 38.460 -0.066 0.000 0.987 162 Y HN 0.652 nan 8.280 nan 0.000 0.509 163 R N -0.710 119.542 120.500 -0.414 0.000 2.096 163 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 163 R C 2.557 178.626 176.300 -0.384 0.000 1.127 163 R CA 1.139 56.756 56.100 -0.805 0.000 0.968 163 R CB -0.869 28.701 30.300 -1.217 0.000 0.861 163 R HN 0.490 nan 8.270 nan 0.000 0.440 164 G N 0.767 109.437 108.800 -0.217 0.000 2.418 164 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 164 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 164 G C 1.362 176.226 174.900 -0.060 0.000 1.158 164 G CA 0.434 45.484 45.100 -0.083 0.000 0.771 164 G HN 0.246 nan 8.290 nan 0.000 0.545 165 R N -0.210 120.245 120.500 -0.075 0.000 2.096 165 R HA 0.091 4.431 4.340 -0.000 0.000 0.235 165 R C 2.537 178.813 176.300 -0.040 0.000 1.127 165 R CA 0.938 57.043 56.100 0.008 0.000 0.968 165 R CB -0.325 30.041 30.300 0.110 0.000 0.861 165 R HN 0.382 nan 8.270 nan 0.000 0.440 166 I N 1.096 121.441 120.570 -0.375 0.000 2.315 166 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 166 I C 1.620 177.545 176.117 -0.319 0.000 1.117 166 I CA 0.918 61.837 61.300 -0.634 0.000 1.404 166 I CB -0.308 37.218 38.000 -0.789 0.000 1.071 166 I HN 0.164 nan 8.210 nan 0.000 0.419 167 N N 1.238 119.874 118.700 -0.108 0.000 2.084 167 N HA -0.127 4.613 4.740 -0.000 0.000 0.190 167 N C 1.915 177.254 175.510 -0.284 0.000 1.030 167 N CA 1.455 54.450 53.050 -0.091 0.000 0.849 167 N CB -0.299 38.353 38.487 0.274 0.000 1.012 167 N HN 0.333 nan 8.380 nan 0.000 0.423 168 I N 0.497 121.010 120.570 -0.095 0.000 2.179 168 I HA -0.155 4.015 4.170 -0.000 0.000 0.242 168 I C 2.423 178.503 176.117 -0.062 0.000 1.088 168 I CA 1.255 62.523 61.300 -0.054 0.000 1.357 168 I CB -0.678 37.330 38.000 0.015 0.000 1.051 168 I HN 0.145 nan 8.210 nan 0.000 0.409 169 G N 1.298 110.122 108.800 0.040 0.000 2.433 169 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 169 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 169 G C 1.692 176.611 174.900 0.031 0.000 1.186 169 G CA 0.625 45.819 45.100 0.157 0.000 0.779 169 G HN 0.304 nan 8.290 nan 0.000 0.543 170 I N 0.770 121.256 120.570 -0.141 0.000 2.315 170 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 170 I C 2.958 178.855 176.117 -0.367 0.000 1.117 170 I CA 1.262 62.381 61.300 -0.302 0.000 1.404 170 I CB -0.458 37.143 38.000 -0.664 0.000 1.071 170 I HN 0.106 nan 8.210 nan 0.000 0.419 171 T N 0.081 114.319 114.554 -0.528 0.000 2.684 171 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 171 T C 1.947 176.588 174.700 -0.099 0.000 1.036 171 T CA 1.214 63.144 62.100 -0.283 0.000 1.148 171 T CB -0.161 68.594 68.868 -0.189 0.000 0.863 171 T HN 0.269 nan 8.240 nan 0.000 0.436 172 Q N 0.556 120.308 119.800 -0.081 0.000 2.084 172 Q HA 0.038 4.378 4.340 -0.000 0.000 0.202 172 Q C 2.495 178.489 176.000 -0.009 0.000 0.978 172 Q CA 1.119 56.898 55.803 -0.040 0.000 0.844 172 Q CB -0.668 28.053 28.738 -0.028 0.000 0.898 172 Q HN 0.505 nan 8.270 nan 0.000 0.426 173 L N 0.360 121.601 121.223 0.030 0.000 2.012 173 L HA -0.224 4.115 4.340 -0.000 0.000 0.210 173 L C 2.408 179.369 176.870 0.152 0.000 1.073 173 L CA 1.420 56.345 54.840 0.141 0.000 0.748 173 L CB -0.298 41.830 42.059 0.115 0.000 0.891 173 L HN 0.155 nan 8.230 nan 0.000 0.431 174 K N -0.212 120.232 120.400 0.074 0.000 2.155 174 K HA -0.139 4.181 4.320 -0.000 0.000 0.203 174 K C 2.124 178.746 176.600 0.037 0.000 1.052 174 K CA 1.026 57.361 56.287 0.080 0.000 0.948 174 K CB 0.028 32.579 32.500 0.086 0.000 0.728 174 K HN 0.241 nan 8.250 nan 0.000 0.448 175 K N 0.654 121.052 120.400 -0.003 0.000 2.057 175 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 175 K C 1.985 178.511 176.600 -0.122 0.000 1.050 175 K CA 1.021 57.282 56.287 -0.042 0.000 0.935 175 K CB 0.021 32.495 32.500 -0.043 0.000 0.715 175 K HN 0.076 nan 8.250 nan 0.000 0.439 176 L N -0.714 120.380 121.223 -0.215 0.000 2.209 176 L HA 0.004 4.344 4.340 -0.000 0.000 0.207 176 L C 0.452 176.860 176.870 -0.771 0.000 1.094 176 L CA 0.677 55.189 54.840 -0.547 0.000 0.790 176 L CB 0.181 41.776 42.059 -0.773 0.000 0.932 176 L HN 0.046 nan 8.230 nan 0.000 0.447 177 F N -0.496 119.448 119.950 -0.010 0.000 2.577 177 F HA 0.297 4.824 4.527 -0.000 0.000 0.342 177 F C -1.538 174.269 175.800 0.011 0.000 1.479 177 F CA -1.931 56.071 58.000 0.003 0.000 1.110 177 F CB 0.018 39.022 39.000 0.006 0.000 1.306 177 F HN -0.152 nan 8.300 nan 0.000 0.554 178 P HA -0.167 nan 4.420 nan 0.000 0.220 178 P C 0.630 177.959 177.300 0.048 0.000 1.148 178 P CA 1.570 64.708 63.100 0.063 0.000 0.803 178 P CB 0.253 31.965 31.700 0.020 0.000 0.782 179 D N -1.728 118.716 120.400 0.073 0.000 2.368 179 D HA 0.123 4.763 4.640 -0.000 0.000 0.218 179 D C 0.277 176.663 176.300 0.143 0.000 1.112 179 D CA -0.094 53.934 54.000 0.047 0.000 0.834 179 D CB -0.014 40.819 40.800 0.055 0.000 0.953 179 D HN 0.025 nan 8.370 nan 0.000 0.505 180 K N 0.021 120.534 120.400 0.189 0.000 2.185 180 K HA 0.369 4.689 4.320 -0.000 0.000 0.240 180 K C -0.476 176.284 176.600 0.266 0.000 0.983 180 K CA -0.848 55.584 56.287 0.241 0.000 0.873 180 K CB 1.285 33.865 32.500 0.133 0.000 1.118 180 K HN -0.173 nan 8.250 nan 0.000 0.441 181 Q N 1.759 121.705 119.800 0.244 0.000 2.323 181 Q HA 0.355 4.695 4.340 -0.000 0.000 0.257 181 Q C -1.165 174.912 176.000 0.128 0.000 1.022 181 Q CA 0.421 56.360 55.803 0.225 0.000 0.919 181 Q CB 0.061 28.807 28.738 0.013 0.000 1.220 181 Q HN 0.475 nan 8.270 nan 0.000 0.427 182 I N 4.560 125.223 120.570 0.155 0.000 2.406 182 I HA 0.483 4.653 4.170 -0.000 0.000 0.290 182 I C -0.879 175.331 176.117 0.155 0.000 0.999 182 I CA -1.191 60.181 61.300 0.120 0.000 1.124 182 I CB 1.871 39.932 38.000 0.102 0.000 1.289 182 I HN 0.297 nan 8.210 nan 0.000 0.441 183 V N 6.634 126.636 119.914 0.148 0.000 2.656 183 V HA 0.503 4.623 4.120 -0.000 0.000 0.307 183 V C -0.168 175.988 176.094 0.103 0.000 1.051 183 V CA -0.680 61.700 62.300 0.133 0.000 0.893 183 V CB 2.258 34.158 31.823 0.129 0.000 0.999 183 V HN 0.484 nan 8.190 nan 0.000 0.426 184 L N 4.696 125.993 121.223 0.124 0.000 2.322 184 L HA 0.653 4.993 4.340 -0.000 0.000 0.279 184 L C -0.782 176.148 176.870 0.099 0.000 1.036 184 L CA -0.552 54.389 54.840 0.168 0.000 0.807 184 L CB 1.546 43.760 42.059 0.259 0.000 1.226 184 L HN 0.380 nan 8.230 nan 0.000 0.433 185 L N 1.688 122.969 121.223 0.095 0.000 2.346 185 L HA 0.484 4.824 4.340 -0.000 0.000 0.276 185 L C 0.295 177.317 176.870 0.253 0.000 1.006 185 L CA -0.712 54.109 54.840 -0.032 0.000 0.817 185 L CB 2.087 43.805 42.059 -0.569 0.000 1.272 185 L HN 0.642 nan 8.230 nan 0.000 0.421 186 T N 0.118 114.839 114.554 0.277 0.000 2.913 186 T HA 0.352 4.702 4.350 -0.000 0.000 0.297 186 T C -2.495 172.513 174.700 0.513 0.000 1.029 186 T CA -1.662 60.660 62.100 0.370 0.000 1.104 186 T CB 0.828 69.862 68.868 0.278 0.000 0.964 186 T HN 0.240 nan 8.240 nan 0.000 0.532 187 P HA 0.188 nan 4.420 nan 0.000 0.269 187 P C -0.193 177.315 177.300 0.347 0.000 1.209 187 P CA -0.334 63.020 63.100 0.424 0.000 0.776 187 P CB 0.367 32.224 31.700 0.262 0.000 0.876 188 L N 2.451 123.894 121.223 0.368 0.000 2.439 188 L HA 0.215 4.555 4.340 -0.000 0.000 0.261 188 L C 1.397 178.368 176.870 0.168 0.000 1.153 188 L CA -0.618 54.403 54.840 0.301 0.000 0.808 188 L CB 0.012 42.293 42.059 0.371 0.000 1.126 188 L HN 0.447 nan 8.230 nan 0.000 0.460 189 H N 2.013 121.167 119.070 0.139 0.000 2.852 189 H HA 0.201 4.757 4.556 -0.000 0.000 0.362 189 H C -0.378 174.978 175.328 0.047 0.000 1.122 189 H CA 0.373 56.457 56.048 0.060 0.000 1.419 189 H CB 0.710 30.493 29.762 0.035 0.000 1.401 189 H HN 0.499 nan 8.280 nan 0.000 0.609 190 R N 0.400 120.929 120.500 0.049 0.000 2.707 190 R HA 0.565 4.904 4.340 -0.000 0.000 0.272 190 R C -1.076 175.189 176.300 -0.058 0.000 1.011 190 R CA -0.890 55.196 56.100 -0.023 0.000 0.893 190 R CB 1.828 32.137 30.300 0.014 0.000 1.233 190 R HN 0.472 nan 8.270 nan 0.000 0.464 191 S N 0.752 116.382 115.700 -0.115 0.000 2.855 191 S HA 0.570 5.040 4.470 -0.000 0.000 0.308 191 S C -0.665 173.921 174.600 -0.024 0.000 1.077 191 S CA -0.925 57.232 58.200 -0.072 0.000 0.896 191 S CB 0.589 63.700 63.200 -0.148 0.000 1.339 191 S HN 0.560 nan 8.310 nan 0.000 0.602 192 L N 1.269 122.483 121.223 -0.015 0.000 2.506 192 L HA 0.694 5.034 4.340 -0.000 0.000 0.281 192 L C -0.313 176.522 176.870 -0.059 0.000 1.228 192 L CA 0.196 55.029 54.840 -0.011 0.000 0.850 192 L CB -0.205 41.850 42.059 -0.007 0.000 1.110 192 L HN 0.558 nan 8.230 nan 0.000 0.496 193 A N 2.747 125.515 122.820 -0.086 0.000 2.466 193 A HA 0.656 4.976 4.320 -0.000 0.000 0.284 193 A C -1.169 176.168 177.584 -0.412 0.000 1.049 193 A CA -0.748 51.138 52.037 -0.251 0.000 0.760 193 A CB 0.662 19.651 19.000 -0.018 0.000 1.274 193 A HN 0.752 nan 8.150 nan 0.000 0.412 194 N N 2.006 120.359 118.700 -0.578 0.000 2.483 194 N HA 0.516 5.256 4.740 -0.000 0.000 0.267 194 N C -1.571 173.625 175.510 -0.522 0.000 0.998 194 N CA -0.024 52.792 53.050 -0.390 0.000 0.918 194 N CB 0.981 39.381 38.487 -0.144 0.000 1.215 194 N HN 0.479 nan 8.380 nan 0.000 0.500 195 F N 0.842 120.852 119.950 0.100 0.000 2.471 195 F HA 0.524 5.051 4.527 -0.000 0.000 0.318 195 F C 1.174 176.982 175.800 0.013 0.000 1.308 195 F CA -0.660 57.377 58.000 0.061 0.000 1.162 195 F CB 0.746 39.807 39.000 0.103 0.000 1.383 195 F HN 0.576 nan 8.300 nan 0.000 0.552 196 G N 0.568 109.418 108.800 0.084 0.000 2.663 196 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.686 196 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.686 196 G C -0.132 174.790 174.900 0.037 0.000 1.288 196 G CA -0.817 44.314 45.100 0.052 0.000 0.836 196 G HN 0.248 nan 8.290 nan 0.000 0.584 197 D N -0.053 120.359 120.400 0.020 0.000 2.350 197 D HA 0.021 4.661 4.640 -0.000 0.000 0.216 197 D C 1.959 178.269 176.300 0.016 0.000 0.968 197 D CA 1.099 55.106 54.000 0.011 0.000 0.894 197 D CB 0.159 40.961 40.800 0.003 0.000 0.909 197 D HN 0.517 nan 8.370 nan 0.000 0.520 198 K N -0.294 120.124 120.400 0.031 0.000 2.387 198 K HA 0.107 4.427 4.320 -0.000 0.000 0.203 198 K C 0.232 176.861 176.600 0.049 0.000 1.030 198 K CA -0.167 56.137 56.287 0.029 0.000 1.099 198 K CB 0.760 33.274 32.500 0.023 0.000 0.863 198 K HN -0.146 nan 8.250 nan 0.000 0.529 199 N N 1.135 119.885 118.700 0.083 0.000 2.690 199 N HA 0.130 4.870 4.740 -0.000 0.000 0.255 199 N C -1.920 173.672 175.510 0.136 0.000 1.195 199 N CA -0.162 52.974 53.050 0.142 0.000 0.790 199 N CB 1.263 39.898 38.487 0.247 0.000 1.216 199 N HN -0.253 nan 8.380 nan 0.000 0.528 200 V N 3.174 123.125 119.914 0.062 0.000 2.443 200 V HA 0.423 4.543 4.120 -0.000 0.000 0.293 200 V C -0.470 175.624 176.094 -0.001 0.000 1.021 200 V CA -0.650 61.657 62.300 0.010 0.000 0.848 200 V CB 1.698 33.507 31.823 -0.023 0.000 0.998 200 V HN 0.390 nan 8.190 nan 0.000 0.424 201 Q N 5.938 125.744 119.800 0.009 0.000 2.357 201 Q HA 0.431 4.771 4.340 -0.000 0.000 0.266 201 Q C -2.678 173.325 176.000 0.005 0.000 1.021 201 Q CA -1.807 54.005 55.803 0.016 0.000 0.784 201 Q CB 2.499 31.287 28.738 0.084 0.000 1.243 201 Q HN 0.456 nan 8.270 nan 0.000 0.465 202 P HA -0.068 nan 4.420 nan 0.000 0.272 202 P C -0.787 176.619 177.300 0.176 0.000 1.223 202 P CA -0.284 62.803 63.100 -0.021 0.000 0.784 202 P CB 0.531 32.050 31.700 -0.302 0.000 0.923 203 D N 0.056 120.612 120.400 0.259 0.000 2.352 203 D HA -0.082 4.558 4.640 -0.000 0.000 0.238 203 D C 0.849 177.321 176.300 0.287 0.000 1.286 203 D CA -0.226 53.906 54.000 0.219 0.000 0.923 203 D CB 0.025 40.913 40.800 0.146 0.000 1.146 203 D HN 0.521 nan 8.370 nan 0.000 0.471 204 E N -0.946 119.347 120.200 0.154 0.000 2.533 204 E HA -0.132 4.218 4.350 -0.000 0.000 0.201 204 E C 0.812 177.501 176.600 0.148 0.000 1.097 204 E CA 0.528 56.999 56.400 0.119 0.000 0.887 204 E CB -0.405 29.281 29.700 -0.024 0.000 0.855 204 E HN 0.411 nan 8.360 nan 0.000 0.540 205 S N -0.642 115.117 115.700 0.100 0.000 2.558 205 S HA 0.010 4.480 4.470 -0.000 0.000 0.217 205 S C -0.020 174.600 174.600 0.033 0.000 0.975 205 S CA -0.424 57.759 58.200 -0.028 0.000 0.912 205 S CB -0.344 62.733 63.200 -0.206 0.000 0.776 205 S HN 0.267 nan 8.310 nan 0.000 0.526 206 Y N 2.132 122.590 120.300 0.264 0.000 2.387 206 Y HA 0.505 5.055 4.550 -0.000 0.000 0.336 206 Y C 0.720 176.738 175.900 0.196 0.000 1.067 206 Y CA -1.114 57.116 58.100 0.217 0.000 1.114 206 Y CB 0.994 39.529 38.460 0.125 0.000 1.208 206 Y HN 0.115 nan 8.280 nan 0.000 0.458 207 Q N 2.048 121.899 119.800 0.086 0.000 2.382 207 Q HA 0.149 4.489 4.340 -0.000 0.000 0.229 207 Q C -0.126 175.888 176.000 0.023 0.000 1.006 207 Q CA -0.781 54.929 55.803 -0.155 0.000 0.916 207 Q CB 0.697 29.182 28.738 -0.423 0.000 1.235 207 Q HN 0.724 nan 8.270 nan 0.000 0.512 208 N N -0.697 117.982 118.700 -0.034 0.000 2.443 208 N HA 0.081 4.821 4.740 -0.000 0.000 0.294 208 N C 0.956 176.385 175.510 -0.134 0.000 1.289 208 N CA 0.028 52.950 53.050 -0.213 0.000 0.966 208 N CB -0.442 37.746 38.487 -0.498 0.000 1.122 208 N HN 0.594 nan 8.380 nan 0.000 0.569 209 G N -1.674 107.035 108.800 -0.151 0.000 2.559 209 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.216 209 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.216 209 G C 0.845 175.707 174.900 -0.063 0.000 1.126 209 G CA 0.947 45.990 45.100 -0.096 0.000 0.778 209 G HN 0.852 nan 8.290 nan 0.000 0.543 210 C N -1.814 117.455 119.300 -0.052 0.000 2.760 210 C HA 0.664 5.124 4.460 -0.000 0.000 0.293 210 C C 1.619 176.596 174.990 -0.022 0.000 1.383 210 C CA -0.640 58.364 59.018 -0.024 0.000 1.771 210 C CB -0.868 26.872 27.740 0.001 0.000 2.353 210 C HN 0.992 nan 8.230 nan 0.000 0.578 211 G N 1.221 109.993 108.800 -0.046 0.000 2.246 211 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.273 211 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.273 211 G C -0.433 174.413 174.900 -0.090 0.000 1.055 211 G CA 0.408 45.463 45.100 -0.075 0.000 0.851 211 G HN 0.712 nan 8.290 nan 0.000 0.500 212 E N -0.997 119.183 120.200 -0.033 0.000 2.266 212 E HA 0.544 4.894 4.350 -0.000 0.000 0.268 212 E C -0.517 176.178 176.600 0.158 0.000 0.879 212 E CA -0.850 55.581 56.400 0.052 0.000 0.762 212 E CB 1.443 31.242 29.700 0.165 0.000 1.199 212 E HN 0.209 nan 8.360 nan 0.000 0.422 213 Y N 0.780 121.224 120.300 0.241 0.000 2.326 213 Y HA 0.070 4.620 4.550 -0.000 0.000 0.324 213 Y C 1.726 177.737 175.900 0.185 0.000 1.291 213 Y CA -0.343 57.886 58.100 0.215 0.000 1.348 213 Y CB 0.490 39.000 38.460 0.083 0.000 1.294 213 Y HN 0.535 nan 8.280 nan 0.000 0.525 214 I N 1.167 121.727 120.570 -0.017 0.000 2.423 214 I HA -0.285 3.885 4.170 -0.000 0.000 0.254 214 I C 1.344 177.489 176.117 0.047 0.000 1.151 214 I CA 1.539 62.659 61.300 -0.301 0.000 1.421 214 I CB -0.498 37.096 38.000 -0.677 0.000 1.079 214 I HN 0.656 nan 8.210 nan 0.000 0.431 215 D N 1.274 121.711 120.400 0.062 0.000 2.133 215 D HA -0.240 4.400 4.640 -0.000 0.000 0.195 215 D C 2.285 178.619 176.300 0.057 0.000 0.997 215 D CA 1.699 55.728 54.000 0.048 0.000 0.840 215 D CB -0.623 40.208 40.800 0.051 0.000 0.947 215 D HN 0.517 nan 8.370 nan 0.000 0.452 216 A N -0.142 122.694 122.820 0.028 0.000 1.972 216 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 216 A C 1.846 179.274 177.584 -0.260 0.000 1.169 216 A CA 1.038 52.989 52.037 -0.144 0.000 0.635 216 A CB -0.925 17.899 19.000 -0.292 0.000 0.810 216 A HN 0.305 nan 8.150 nan 0.000 0.446 217 Y N -1.058 119.218 120.300 -0.040 0.000 2.457 217 Y HA -0.014 4.536 4.550 -0.000 0.000 0.292 217 Y C 2.367 178.370 175.900 0.173 0.000 1.125 217 Y CA 0.919 58.952 58.100 -0.111 0.000 1.254 217 Y CB -0.196 38.076 38.460 -0.313 0.000 1.012 217 Y HN 0.108 nan 8.280 nan 0.000 0.555 218 V N -0.470 119.573 119.914 0.216 0.000 2.379 218 V HA -0.194 3.925 4.120 -0.000 0.000 0.243 218 V C 2.141 178.353 176.094 0.197 0.000 1.035 218 V CA 1.363 63.786 62.300 0.205 0.000 1.035 218 V CB -0.412 31.476 31.823 0.109 0.000 0.673 218 V HN 0.273 nan 8.190 nan 0.000 0.457 219 Q N 0.200 120.089 119.800 0.149 0.000 2.170 219 Q HA -0.113 4.227 4.340 -0.000 0.000 0.203 219 Q C 2.376 178.502 176.000 0.210 0.000 0.976 219 Q CA 1.789 57.682 55.803 0.149 0.000 0.858 219 Q CB -0.770 28.035 28.738 0.111 0.000 0.907 219 Q HN 0.636 nan 8.270 nan 0.000 0.433 220 A N 0.737 123.706 122.820 0.248 0.000 1.933 220 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 220 A C 2.162 179.957 177.584 0.352 0.000 1.175 220 A CA 1.094 53.352 52.037 0.369 0.000 0.628 220 A CB -0.590 18.574 19.000 0.274 0.000 0.814 220 A HN 0.324 nan 8.150 nan 0.000 0.444 221 I N -0.647 120.074 120.570 0.253 0.000 2.252 221 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 221 I C 2.403 178.623 176.117 0.173 0.000 1.102 221 I CA 1.417 62.830 61.300 0.187 0.000 1.385 221 I CB -0.286 37.872 38.000 0.263 0.000 1.064 221 I HN 0.288 nan 8.210 nan 0.000 0.414 222 K N 0.837 121.342 120.400 0.174 0.000 2.057 222 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 222 K C 1.936 178.592 176.600 0.094 0.000 1.049 222 K CA 1.482 57.848 56.287 0.131 0.000 0.931 222 K CB -0.165 32.410 32.500 0.124 0.000 0.714 222 K HN 0.361 nan 8.250 nan 0.000 0.440 223 E N 0.538 120.801 120.200 0.106 0.000 2.204 223 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 223 E C 1.875 178.396 176.600 -0.132 0.000 0.989 223 E CA 0.697 57.109 56.400 0.019 0.000 0.824 223 E CB -0.021 29.742 29.700 0.106 0.000 0.756 223 E HN 0.317 nan 8.360 nan 0.000 0.477 224 A N 1.111 123.886 122.820 -0.075 0.000 2.070 224 A HA -0.084 4.236 4.320 -0.000 0.000 0.220 224 A C 2.289 179.884 177.584 0.018 0.000 1.159 224 A CA 1.409 53.386 52.037 -0.099 0.000 0.656 224 A CB -0.964 18.063 19.000 0.046 0.000 0.800 224 A HN 0.363 nan 8.150 nan 0.000 0.453 225 G N 0.263 109.083 108.800 0.032 0.000 2.459 225 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.217 225 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.217 225 G C 1.436 176.352 174.900 0.026 0.000 1.183 225 G CA 1.297 46.431 45.100 0.057 0.000 0.776 225 G HN 0.689 nan 8.290 nan 0.000 0.552 226 N N -0.172 118.511 118.700 -0.028 0.000 2.333 226 N HA 0.113 4.853 4.740 -0.000 0.000 0.178 226 N C 2.204 177.642 175.510 -0.119 0.000 1.018 226 N CA 0.262 53.279 53.050 -0.055 0.000 0.882 226 N CB -0.018 38.432 38.487 -0.061 0.000 0.984 226 N HN 0.290 nan 8.380 nan 0.000 0.434 227 I N -0.715 119.726 120.570 -0.215 0.000 2.226 227 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 227 I C 1.119 176.968 176.117 -0.445 0.000 1.100 227 I CA 1.433 62.504 61.300 -0.382 0.000 1.374 227 I CB -0.095 37.481 38.000 -0.705 0.000 1.057 227 I HN 0.308 nan 8.210 nan 0.000 0.413 228 W N 0.107 121.325 121.300 -0.136 0.000 3.058 228 W HA 0.355 5.016 4.660 0.000 0.000 0.306 228 W C 1.112 177.619 176.519 -0.020 0.000 1.188 228 W CA 0.556 57.866 57.345 -0.059 0.000 1.651 228 W CB 0.431 29.859 29.460 -0.053 0.000 1.051 228 W HN 0.133 nan 8.180 nan 0.000 0.592 229 G N 2.621 111.503 108.800 0.137 0.000 2.546 229 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.285 229 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.285 229 G C -0.766 174.215 174.900 0.134 0.000 1.105 229 G CA -0.058 45.103 45.100 0.102 0.000 1.189 229 G HN 0.280 nan 8.290 nan 0.000 0.534 230 I N 1.342 121.991 120.570 0.131 0.000 2.775 230 I HA 0.573 4.743 4.170 -0.000 0.000 0.295 230 I C -2.267 173.924 176.117 0.122 0.000 1.287 230 I CA -2.630 58.752 61.300 0.136 0.000 1.029 230 I CB 2.687 40.783 38.000 0.159 0.000 1.282 230 I HN 0.094 nan 8.210 nan 0.000 0.426 231 P HA 0.219 nan 4.420 nan 0.000 0.275 231 P C -1.332 176.037 177.300 0.115 0.000 1.228 231 P CA -0.145 63.026 63.100 0.118 0.000 0.786 231 P CB 1.474 33.256 31.700 0.137 0.000 0.927 232 V N 4.311 124.286 119.914 0.101 0.000 2.577 232 V HA 0.355 4.475 4.120 -0.000 0.000 0.303 232 V C 0.340 176.483 176.094 0.082 0.000 1.042 232 V CA -0.612 61.749 62.300 0.101 0.000 0.872 232 V CB 1.925 33.816 31.823 0.114 0.000 0.998 232 V HN 0.425 nan 8.190 nan 0.000 0.423 233 I N 3.221 123.826 120.570 0.058 0.000 2.312 233 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 233 I C 0.008 176.191 176.117 0.110 0.000 1.008 233 I CA -0.291 61.041 61.300 0.054 0.000 1.226 233 I CB 1.431 39.413 38.000 -0.029 0.000 1.371 233 I HN 0.579 nan 8.210 nan 0.000 0.468 234 D N 6.163 126.645 120.400 0.135 0.000 2.671 234 D HA -0.011 4.629 4.640 -0.000 0.000 0.228 234 D C 1.092 177.522 176.300 0.216 0.000 1.102 234 D CA 0.096 54.194 54.000 0.164 0.000 1.044 234 D CB -0.004 40.871 40.800 0.125 0.000 1.113 234 D HN 0.310 nan 8.370 nan 0.000 0.480 235 F N 1.880 121.834 119.950 0.007 0.000 2.154 235 F HA -0.228 4.299 4.527 -0.000 0.000 0.301 235 F C 2.187 178.019 175.800 0.053 0.000 1.087 235 F CA 1.126 59.105 58.000 -0.035 0.000 1.274 235 F CB -0.404 38.498 39.000 -0.165 0.000 1.009 235 F HN 0.405 nan 8.300 nan 0.000 0.485 236 N N 0.239 119.088 118.700 0.247 0.000 2.132 236 N HA -0.227 4.513 4.740 -0.000 0.000 0.191 236 N C 1.720 177.351 175.510 0.201 0.000 1.015 236 N CA 1.792 54.967 53.050 0.208 0.000 0.864 236 N CB -0.096 38.486 38.487 0.157 0.000 1.006 236 N HN 0.376 nan 8.380 nan 0.000 0.430 237 A N 0.571 123.472 122.820 0.135 0.000 1.909 237 A HA 0.067 4.387 4.320 -0.000 0.000 0.209 237 A C 2.371 179.960 177.584 0.008 0.000 1.247 237 A CA 0.974 53.064 52.037 0.087 0.000 0.660 237 A CB -0.847 18.205 19.000 0.086 0.000 0.910 237 A HN 0.217 nan 8.150 nan 0.000 0.465 238 V N -0.586 119.329 119.914 0.002 0.000 2.720 238 V HA -0.180 3.940 4.120 -0.000 0.000 0.256 238 V C 2.294 178.300 176.094 -0.146 0.000 1.082 238 V CA 2.556 64.831 62.300 -0.041 0.000 1.101 238 V CB -2.136 29.698 31.823 0.019 0.000 0.693 238 V HN 0.666 nan 8.190 nan 0.000 0.479 239 T N -2.141 112.243 114.554 -0.284 0.000 2.995 239 T HA 0.313 4.662 4.350 -0.000 0.000 0.269 239 T C 1.399 175.936 174.700 -0.271 0.000 1.091 239 T CA 0.922 62.774 62.100 -0.412 0.000 1.128 239 T CB -0.926 67.551 68.868 -0.651 0.000 0.891 239 T HN 1.870 nan 8.240 nan 0.000 0.492 246 E N 1.733 121.915 120.200 -0.030 0.000 2.147 246 E HA -0.284 4.065 4.350 -0.000 0.000 0.199 246 E C 1.355 177.950 176.600 -0.009 0.000 1.005 246 E CA 1.954 58.339 56.400 -0.024 0.000 0.810 246 E CB 0.317 30.003 29.700 -0.025 0.000 0.736 246 E HN 0.826 nan 8.360 nan 0.000 0.460 247 E N 0.730 120.926 120.200 -0.007 0.000 2.265 247 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 247 E C 1.552 178.154 176.600 0.004 0.000 0.996 247 E CA 0.805 57.199 56.400 -0.009 0.000 0.832 247 E CB 0.010 29.703 29.700 -0.010 0.000 0.756 247 E HN 0.281 nan 8.360 nan 0.000 0.491 248 Q N -0.331 119.501 119.800 0.053 0.000 2.360 248 Q HA 0.118 4.458 4.340 -0.000 0.000 0.202 248 Q C 1.252 177.397 176.000 0.240 0.000 0.915 248 Q CA -0.014 55.882 55.803 0.154 0.000 0.943 248 Q CB 0.285 29.165 28.738 0.236 0.000 1.064 248 Q HN 0.347 nan 8.270 nan 0.000 0.511 249 L N 1.065 122.370 121.223 0.138 0.000 2.633 249 L HA -0.094 4.246 4.340 -0.000 0.000 0.235 249 L C 2.079 179.047 176.870 0.163 0.000 1.163 249 L CA 0.435 55.398 54.840 0.204 0.000 0.859 249 L CB -0.488 41.608 42.059 0.062 0.000 0.973 249 L HN 0.361 nan 8.230 nan 0.000 0.451 250 I N -4.455 116.107 120.570 -0.014 0.000 2.916 250 I HA -0.241 3.929 4.170 -0.000 0.000 0.267 250 I C 1.430 177.423 176.117 -0.207 0.000 1.263 250 I CA 1.378 62.570 61.300 -0.181 0.000 1.471 250 I CB -0.481 37.294 38.000 -0.375 0.000 1.089 250 I HN 0.086 nan 8.210 nan 0.000 0.468 251 Y N 0.326 120.681 120.300 0.092 0.000 2.485 251 Y HA 0.427 4.977 4.550 -0.000 0.000 0.260 251 Y C 0.147 175.823 175.900 -0.373 0.000 1.173 251 Y CA -0.749 57.282 58.100 -0.116 0.000 1.252 251 Y CB -0.143 38.206 38.460 -0.186 0.000 1.123 251 Y HN 0.020 nan 8.280 nan 0.000 0.524 252 F N -3.109 116.941 119.950 0.167 0.000 2.598 252 F HA 0.246 4.772 4.527 -0.000 0.000 0.327 252 F C 0.905 176.790 175.800 0.142 0.000 1.057 252 F CA -1.471 56.629 58.000 0.166 0.000 0.957 252 F CB 0.658 39.733 39.000 0.126 0.000 1.278 252 F HN -0.250 nan 8.300 nan 0.000 0.484 253 Y N 0.615 121.044 120.300 0.215 0.000 2.053 253 Y HA -0.182 4.368 4.550 -0.000 0.000 0.277 253 Y C 0.731 176.629 175.900 -0.003 0.000 1.159 253 Y CA 2.059 60.219 58.100 0.101 0.000 1.125 253 Y CB 0.129 38.669 38.460 0.134 0.000 0.969 253 Y HN 0.411 nan 8.280 nan 0.000 0.492 254 D N -1.845 118.491 120.400 -0.107 0.000 2.764 254 D HA 0.283 4.923 4.640 -0.000 0.000 0.227 254 D C 0.302 176.480 176.300 -0.204 0.000 1.347 254 D CA 0.444 54.268 54.000 -0.294 0.000 0.953 254 D CB 1.825 42.259 40.800 -0.611 0.000 1.476 254 D HN 0.264 nan 8.370 nan 0.000 0.585 255 A N 2.730 125.488 122.820 -0.104 0.000 2.076 255 A HA -0.043 4.277 4.320 -0.000 0.000 0.220 255 A C 1.865 179.412 177.584 -0.061 0.000 1.160 255 A CA 2.025 54.023 52.037 -0.064 0.000 0.653 255 A CB -0.295 18.682 19.000 -0.037 0.000 0.801 255 A HN 0.598 nan 8.150 nan 0.000 0.455 256 G N -1.503 107.264 108.800 -0.055 0.000 2.408 256 G HA2 0.035 3.995 3.960 -0.000 0.000 0.215 256 G HA3 0.035 3.995 3.960 -0.000 0.000 0.215 256 G C 1.114 176.064 174.900 0.082 0.000 1.156 256 G CA 1.387 46.506 45.100 0.032 0.000 0.793 256 G HN 0.973 nan 8.290 nan 0.000 0.535 257 Y N -2.590 117.696 120.300 -0.024 0.000 2.729 257 Y HA 0.448 4.998 4.550 -0.000 0.000 0.266 257 Y C -0.726 175.080 175.900 -0.156 0.000 1.064 257 Y CA -0.585 57.454 58.100 -0.101 0.000 1.251 257 Y CB 0.529 38.928 38.460 -0.103 0.000 1.379 257 Y HN -0.004 nan 8.280 nan 0.000 0.569 258 D N 1.822 121.949 120.400 -0.455 0.000 2.330 258 D HA 0.307 4.947 4.640 -0.000 0.000 0.249 258 D C -0.297 176.000 176.300 -0.005 0.000 1.306 258 D CA -0.265 53.631 54.000 -0.174 0.000 0.956 258 D CB 0.852 41.653 40.800 0.002 0.000 1.261 258 D HN 0.375 nan 8.370 nan 0.000 0.544 259 R N 2.700 123.180 120.500 -0.033 0.000 2.633 259 R HA 0.163 4.503 4.340 -0.000 0.000 0.348 259 R C 0.832 177.063 176.300 -0.116 0.000 1.100 259 R CA -0.336 55.710 56.100 -0.090 0.000 1.068 259 R CB 0.760 30.952 30.300 -0.180 0.000 1.351 259 R HN 0.284 nan 8.270 nan 0.000 0.575 260 L N -0.565 120.705 121.223 0.078 0.000 2.435 260 L HA 0.262 4.602 4.340 -0.000 0.000 0.195 260 L C 0.161 177.173 176.870 0.237 0.000 1.072 260 L CA 1.046 55.920 54.840 0.057 0.000 0.833 260 L CB 0.117 42.104 42.059 -0.120 0.000 1.081 260 L HN 0.079 nan 8.230 nan 0.000 0.485 261 H N 1.268 120.584 119.070 0.409 0.000 2.620 261 H HA 0.344 4.900 4.556 -0.000 0.000 0.313 261 H C -2.275 173.227 175.328 0.290 0.000 1.075 261 H CA -2.048 54.178 56.048 0.296 0.000 1.397 261 H CB 0.358 30.216 29.762 0.161 0.000 1.446 261 H HN 0.159 nan 8.280 nan 0.000 0.493 262 P HA -0.030 nan 4.420 nan 0.000 0.272 262 P C -0.476 176.875 177.300 0.085 0.000 1.223 262 P CA -0.335 62.667 63.100 -0.163 0.000 0.784 262 P CB 0.767 32.330 31.700 -0.229 0.000 0.923 263 D N -0.305 120.145 120.400 0.084 0.000 2.506 263 D HA 0.112 4.752 4.640 -0.000 0.000 0.272 263 D C 0.947 177.327 176.300 0.134 0.000 1.214 263 D CA -0.316 53.803 54.000 0.198 0.000 1.067 263 D CB -0.956 39.946 40.800 0.170 0.000 1.117 263 D HN 0.142 nan 8.370 nan 0.000 0.578 264 T N -0.980 113.662 114.554 0.147 0.000 2.720 264 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 264 T C 1.589 176.386 174.700 0.163 0.000 1.037 264 T CA 1.846 64.045 62.100 0.165 0.000 1.144 264 T CB -0.276 68.686 68.868 0.157 0.000 0.864 264 T HN 0.478 nan 8.240 nan 0.000 0.444 265 K N 0.455 120.932 120.400 0.130 0.000 2.063 265 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 265 K C 2.505 179.233 176.600 0.213 0.000 1.048 265 K CA 1.471 57.845 56.287 0.144 0.000 0.928 265 K CB -0.494 32.066 32.500 0.100 0.000 0.713 265 K HN 0.381 nan 8.250 nan 0.000 0.442 266 G N 0.380 109.290 108.800 0.183 0.000 2.402 266 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 266 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 266 G C 1.357 176.208 174.900 -0.082 0.000 1.162 266 G CA 0.166 45.261 45.100 -0.008 0.000 0.777 266 G HN 0.262 nan 8.290 nan 0.000 0.539 267 Q N 0.140 119.956 119.800 0.026 0.000 2.124 267 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 267 Q C 2.297 178.309 176.000 0.020 0.000 0.977 267 Q CA 1.469 57.336 55.803 0.107 0.000 0.850 267 Q CB -0.190 28.669 28.738 0.201 0.000 0.901 267 Q HN 0.750 nan 8.270 nan 0.000 0.429 268 E N 0.567 120.661 120.200 -0.176 0.000 2.107 268 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 268 E C 1.112 177.595 176.600 -0.196 0.000 0.982 268 E CA 0.056 56.091 56.400 -0.609 0.000 0.809 268 E CB 0.218 29.466 29.700 -0.754 0.000 0.756 268 E HN 0.099 nan 8.360 nan 0.000 0.459 272 R N 0.857 121.592 120.500 0.392 0.000 2.096 272 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 272 R C 1.970 178.404 176.300 0.224 0.000 1.127 272 R CA 2.055 58.299 56.100 0.240 0.000 0.968 272 R CB -0.974 29.351 30.300 0.043 0.000 0.861 272 R HN 0.625 nan 8.270 nan 0.000 0.440 273 T N 1.816 116.457 114.554 0.145 0.000 2.708 273 T HA -0.111 4.238 4.350 -0.000 0.000 0.266 273 T C 1.130 175.956 174.700 0.210 0.000 1.037 273 T CA 0.460 62.637 62.100 0.128 0.000 1.146 273 T CB -0.264 68.583 68.868 -0.034 0.000 0.865 273 T HN -0.029 nan 8.240 nan 0.000 0.435 277 Q N 0.909 120.777 119.800 0.113 0.000 2.172 277 Q HA 0.077 4.417 4.340 -0.000 0.000 0.200 277 Q C 1.821 177.801 176.000 -0.034 0.000 0.964 277 Q CA 1.133 56.967 55.803 0.051 0.000 0.855 277 Q CB 0.226 29.002 28.738 0.062 0.000 0.918 277 Q HN 0.533 nan 8.270 nan 0.000 0.444 278 L N 0.308 121.446 121.223 -0.140 0.000 2.478 278 L HA -0.091 4.249 4.340 -0.000 0.000 0.223 278 L C 2.061 178.859 176.870 -0.121 0.000 1.140 278 L CA -0.068 54.582 54.840 -0.316 0.000 0.842 278 L CB -0.253 41.250 42.059 -0.925 0.000 0.953 278 L HN 0.154 nan 8.230 nan 0.000 0.452 279 L N 0.542 121.679 121.223 -0.143 0.000 2.187 279 L HA -0.136 4.204 4.340 -0.000 0.000 0.213 279 L C 2.419 179.260 176.870 -0.048 0.000 1.100 279 L CA 1.682 56.374 54.840 -0.246 0.000 0.765 279 L CB -0.488 41.452 42.059 -0.199 0.000 0.904 279 L HN 0.171 nan 8.230 nan 0.000 0.437 280 A N -1.456 121.376 122.820 0.021 0.000 2.238 280 A HA 0.232 4.552 4.320 -0.000 0.000 0.208 280 A C 0.726 178.378 177.584 0.115 0.000 1.177 280 A CA 0.178 52.251 52.037 0.060 0.000 0.804 280 A CB -0.409 18.625 19.000 0.057 0.000 0.823 280 A HN 0.309 nan 8.150 nan 0.000 0.482 281 L N 1.148 122.493 121.223 0.203 0.000 2.385 281 L HA 0.403 4.742 4.340 -0.000 0.000 0.273 281 L C -2.531 174.504 176.870 0.274 0.000 0.990 281 L CA -2.316 52.691 54.840 0.278 0.000 0.821 281 L CB 2.661 44.947 42.059 0.378 0.000 1.279 281 L HN 0.004 nan 8.230 nan 0.000 0.412 282 P HA 0.201 nan 4.420 nan 0.000 0.276 282 P C -0.071 176.891 177.300 -0.563 0.000 1.252 282 P CA -0.381 62.595 63.100 -0.205 0.000 0.802 282 P CB 2.504 34.087 31.700 -0.195 0.000 1.035 283 V N 0.245 119.691 119.914 -0.780 0.000 2.840 283 V HA 0.194 4.314 4.120 -0.000 0.000 0.234 283 V C 1.155 176.682 176.094 -0.944 0.000 1.159 283 V CA 0.979 62.707 62.300 -0.954 0.000 1.194 283 V CB -0.724 30.520 31.823 -0.965 0.000 0.971 283 V HN 0.637 nan 8.190 nan 0.000 0.494 284 A N 0.550 122.983 122.820 -0.645 0.000 2.354 284 A HA 0.641 4.961 4.320 -0.000 0.000 0.281 284 A C -0.586 176.714 177.584 -0.472 0.000 1.174 284 A CA -0.089 51.682 52.037 -0.444 0.000 0.828 284 A CB -0.357 18.504 19.000 -0.232 0.000 1.099 284 A HN 0.282 nan 8.150 nan 0.000 0.516 285 F N 0.000 119.916 119.950 -0.056 0.000 2.286 285 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 285 F CA 0.000 57.980 58.000 -0.033 0.000 1.383 285 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 285 F HN 0.000 nan 8.300 nan 0.000 0.574