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 2vvo_1_D DATA FIRST_RESID 3 DATA SEQUENCE GMRVYLGADH AGYELKQRII EHLKQTGHEP IDCGALRYDA DDDYPAFCIA DATA SEQUENCE AATRTVADPG SLGIVLGGSG NGEQIAANKV PGARCALAWS VQTAALAREH DATA SEQUENCE NNAQLIGIGG RMHTVAEALA IVDAFVTTPW SKAQRHQRRI DILAEYERTH DATA SEQUENCE EAPPVPG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 3 G C 0.000 174.965 174.900 0.109 0.000 0.946 3 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 4 M N 1.121 120.901 119.600 0.300 0.000 2.363 4 M HA 0.505 4.984 4.480 -0.001 0.000 0.343 4 M C 0.445 176.769 176.300 0.040 0.000 1.165 4 M CA -1.005 54.360 55.300 0.108 0.000 1.046 4 M CB 1.807 34.405 32.600 -0.002 0.000 1.648 4 M HN 0.533 nan 8.290 nan 0.000 0.452 5 R N 1.467 121.951 120.500 -0.028 0.000 2.340 5 R HA 0.547 4.886 4.340 -0.001 0.000 0.300 5 R C -1.499 174.709 176.300 -0.152 0.000 1.069 5 R CA -0.187 55.841 56.100 -0.121 0.000 0.984 5 R CB 0.571 30.779 30.300 -0.155 0.000 1.003 5 R HN 0.544 nan 8.270 nan 0.000 0.459 6 V N 6.014 125.804 119.914 -0.207 0.000 2.482 6 V HA 0.250 4.369 4.120 -0.001 0.000 0.295 6 V C -1.144 174.849 176.094 -0.168 0.000 1.026 6 V CA -0.852 61.385 62.300 -0.105 0.000 0.856 6 V CB 1.222 33.035 31.823 -0.017 0.000 1.001 6 V HN 0.684 nan 8.190 nan 0.000 0.424 7 Y N 5.118 125.457 120.300 0.065 0.000 2.336 7 Y HA 0.613 5.163 4.550 -0.001 0.000 0.335 7 Y C 0.002 175.940 175.900 0.064 0.000 1.046 7 Y CA -0.318 57.819 58.100 0.062 0.000 1.198 7 Y CB 1.128 39.624 38.460 0.061 0.000 1.182 7 Y HN 0.471 nan 8.280 nan 0.000 0.502 8 L N 3.202 124.535 121.223 0.184 0.000 2.341 8 L HA 0.791 5.131 4.340 -0.001 0.000 0.278 8 L C 0.303 177.253 176.870 0.132 0.000 1.005 8 L CA -0.340 54.573 54.840 0.121 0.000 0.818 8 L CB 2.010 44.106 42.059 0.062 0.000 1.259 8 L HN 0.757 nan 8.230 nan 0.000 0.418 9 G N 1.557 110.429 108.800 0.120 0.000 2.591 9 G HA2 0.859 4.818 3.960 -0.001 0.000 0.306 9 G HA3 0.859 4.818 3.960 -0.001 0.000 0.306 9 G C -1.687 173.265 174.900 0.086 0.000 1.334 9 G CA -0.416 44.772 45.100 0.148 0.000 0.981 9 G HN 0.799 nan 8.290 nan 0.000 0.491 10 A N 1.858 124.682 122.820 0.007 0.000 2.589 10 A HA 0.727 5.046 4.320 -0.001 0.000 0.296 10 A C -0.699 176.737 177.584 -0.247 0.000 1.062 10 A CA -0.654 51.352 52.037 -0.053 0.000 0.686 10 A CB 1.707 20.683 19.000 -0.040 0.000 1.282 10 A HN 0.877 nan 8.150 nan 0.000 0.404 11 D N 0.198 120.541 120.400 -0.095 0.000 2.478 11 D HA 0.140 4.780 4.640 -0.001 0.000 0.274 11 D C 1.430 177.635 176.300 -0.159 0.000 1.234 11 D CA 0.298 54.212 54.000 -0.144 0.000 1.069 11 D CB -0.118 40.684 40.800 0.003 0.000 1.113 11 D HN 0.749 nan 8.370 nan 0.000 0.571 12 H N -1.201 117.835 119.070 -0.057 0.000 2.390 12 H HA -0.145 4.410 4.556 -0.001 0.000 0.298 12 H C 1.478 176.916 175.328 0.184 0.000 1.106 12 H CA 1.750 57.754 56.048 -0.073 0.000 1.297 12 H CB -0.590 28.929 29.762 -0.405 0.000 1.375 12 H HN 0.438 nan 8.280 nan 0.000 0.509 13 A N 1.072 123.724 122.820 -0.280 0.000 2.014 13 A HA 0.075 4.394 4.320 -0.001 0.000 0.218 13 A C 2.616 180.224 177.584 0.039 0.000 1.163 13 A CA 1.105 53.131 52.037 -0.019 0.000 0.652 13 A CB -0.692 18.221 19.000 -0.146 0.000 0.808 13 A HN 0.608 nan 8.150 nan 0.000 0.449 14 G N -2.782 106.021 108.800 0.005 0.000 3.233 14 G HA2 0.166 4.125 3.960 -0.001 0.000 0.234 14 G HA3 0.166 4.125 3.960 -0.001 0.000 0.234 14 G C 1.029 175.962 174.900 0.055 0.000 1.137 14 G CA 0.540 45.652 45.100 0.021 0.000 0.763 14 G HN 0.467 nan 8.290 nan 0.000 0.549 15 Y N 1.670 121.978 120.300 0.014 0.000 2.114 15 Y HA -0.138 4.411 4.550 -0.001 0.000 0.284 15 Y C 2.523 178.442 175.900 0.031 0.000 1.143 15 Y CA 2.006 60.121 58.100 0.024 0.000 1.135 15 Y CB 0.202 38.733 38.460 0.119 0.000 0.980 15 Y HN 0.180 nan 8.280 nan 0.000 0.499 16 E N 0.119 120.300 120.200 -0.032 0.000 2.051 16 E HA -0.201 4.148 4.350 -0.001 0.000 0.192 16 E C 2.224 178.743 176.600 -0.134 0.000 0.991 16 E CA 1.273 57.594 56.400 -0.133 0.000 0.799 16 E CB -0.785 28.918 29.700 0.005 0.000 0.748 16 E HN 0.485 nan 8.360 nan 0.000 0.449 17 L N 1.923 123.106 121.223 -0.067 0.000 2.042 17 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 17 L C 2.357 179.176 176.870 -0.085 0.000 1.076 17 L CA 1.922 56.727 54.840 -0.058 0.000 0.749 17 L CB -0.507 41.538 42.059 -0.024 0.000 0.893 17 L HN -0.008 nan 8.230 nan 0.000 0.432 18 K N -1.238 119.095 120.400 -0.111 0.000 2.044 18 K HA -0.244 4.076 4.320 -0.001 0.000 0.210 18 K C 2.034 178.550 176.600 -0.140 0.000 1.049 18 K CA 1.786 58.005 56.287 -0.114 0.000 0.927 18 K CB -0.077 32.351 32.500 -0.120 0.000 0.713 18 K HN 0.391 nan 8.250 nan 0.000 0.443 19 Q N 0.469 120.125 119.800 -0.239 0.000 2.119 19 Q HA -0.122 4.217 4.340 -0.001 0.000 0.201 19 Q C 2.154 178.093 176.000 -0.101 0.000 0.972 19 Q CA 1.440 57.121 55.803 -0.204 0.000 0.847 19 Q CB -0.249 28.309 28.738 -0.300 0.000 0.903 19 Q HN 0.380 nan 8.270 nan 0.000 0.433 20 R N 0.078 120.525 120.500 -0.088 0.000 2.096 20 R HA -0.019 4.320 4.340 -0.001 0.000 0.235 20 R C 2.374 178.676 176.300 0.002 0.000 1.127 20 R CA 1.026 57.104 56.100 -0.037 0.000 0.968 20 R CB -0.279 29.995 30.300 -0.043 0.000 0.861 20 R HN 0.230 nan 8.270 nan 0.000 0.440 21 I N 0.336 120.900 120.570 -0.010 0.000 2.353 21 I HA -0.234 3.936 4.170 -0.001 0.000 0.248 21 I C 2.133 178.285 176.117 0.060 0.000 1.119 21 I CA 1.098 62.417 61.300 0.031 0.000 1.417 21 I CB -0.116 37.885 38.000 0.002 0.000 1.078 21 I HN 0.127 nan 8.210 nan 0.000 0.421 22 I N 0.607 121.187 120.570 0.016 0.000 2.208 22 I HA -0.316 3.853 4.170 -0.001 0.000 0.245 22 I C 2.525 178.657 176.117 0.026 0.000 1.097 22 I CA 1.500 62.808 61.300 0.014 0.000 1.363 22 I CB -0.328 37.664 38.000 -0.012 0.000 1.051 22 I HN 0.267 nan 8.210 nan 0.000 0.413 23 E N 0.165 120.382 120.200 0.027 0.000 2.033 23 E HA -0.341 4.008 4.350 -0.001 0.000 0.199 23 E C 2.162 178.799 176.600 0.060 0.000 1.011 23 E CA 1.882 58.303 56.400 0.033 0.000 0.815 23 E CB -0.113 29.605 29.700 0.030 0.000 0.755 23 E HN 0.472 nan 8.360 nan 0.000 0.451 24 H N 0.038 119.109 119.070 0.001 0.000 2.319 24 H HA -0.099 4.456 4.556 -0.001 0.000 0.299 24 H C 2.017 177.372 175.328 0.045 0.000 1.092 24 H CA 1.855 57.912 56.048 0.016 0.000 1.302 24 H CB -0.156 29.611 29.762 0.009 0.000 1.373 24 H HN 0.109 nan 8.280 nan 0.000 0.497 25 L N 0.138 121.397 121.223 0.059 0.000 2.017 25 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 25 L C 2.598 179.484 176.870 0.027 0.000 1.073 25 L CA 1.638 56.517 54.840 0.065 0.000 0.745 25 L CB -0.399 41.708 42.059 0.081 0.000 0.894 25 L HN 0.269 nan 8.230 nan 0.000 0.432 26 K N -0.176 120.225 120.400 0.002 0.000 2.044 26 K HA -0.260 4.059 4.320 -0.001 0.000 0.210 26 K C 2.152 178.719 176.600 -0.056 0.000 1.049 26 K CA 1.780 58.054 56.287 -0.021 0.000 0.927 26 K CB -0.212 32.279 32.500 -0.014 0.000 0.713 26 K HN 0.412 nan 8.250 nan 0.000 0.443 27 Q N -0.334 119.423 119.800 -0.073 0.000 2.224 27 Q HA -0.088 4.251 4.340 -0.001 0.000 0.203 27 Q C 1.588 177.505 176.000 -0.139 0.000 0.970 27 Q CA 1.622 57.369 55.803 -0.093 0.000 0.865 27 Q CB 0.065 28.754 28.738 -0.082 0.000 0.922 27 Q HN 0.440 nan 8.270 nan 0.000 0.445 28 T N -3.740 110.700 114.554 -0.190 0.000 3.163 28 T HA 0.368 4.717 4.350 -0.001 0.000 0.252 28 T C 1.107 175.636 174.700 -0.286 0.000 1.056 28 T CA 0.298 62.276 62.100 -0.204 0.000 0.947 28 T CB 0.687 69.416 68.868 -0.231 0.000 1.016 28 T HN 0.387 nan 8.240 nan 0.000 0.554 29 G N 0.814 109.462 108.800 -0.253 0.000 2.141 29 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.231 29 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.231 29 G C -0.160 174.505 174.900 -0.391 0.000 0.984 29 G CA -0.023 44.887 45.100 -0.317 0.000 0.660 29 G HN 0.742 nan 8.290 nan 0.000 0.525 30 H N -0.484 118.544 119.070 -0.069 0.000 2.649 30 H HA 0.717 5.273 4.556 -0.001 0.000 0.337 30 H C 0.103 175.394 175.328 -0.062 0.000 1.282 30 H CA -0.415 55.597 56.048 -0.061 0.000 1.333 30 H CB 1.151 30.880 29.762 -0.054 0.000 1.787 30 H HN 0.145 nan 8.280 nan 0.000 0.632 31 E N 2.403 122.645 120.200 0.070 0.000 2.489 31 E HA 0.218 4.567 4.350 -0.001 0.000 0.232 31 E C -2.732 173.833 176.600 -0.058 0.000 0.990 31 E CA -2.228 54.163 56.400 -0.015 0.000 0.768 31 E CB 0.691 30.366 29.700 -0.043 0.000 1.270 31 E HN 0.355 nan 8.360 nan 0.000 0.423 32 P HA 0.187 nan 4.420 nan 0.000 0.280 32 P C -0.400 176.854 177.300 -0.077 0.000 1.244 32 P CA -0.031 63.037 63.100 -0.054 0.000 0.784 32 P CB 1.081 32.776 31.700 -0.010 0.000 0.913 33 I N 2.639 123.136 120.570 -0.121 0.000 2.389 33 I HA 0.225 4.394 4.170 -0.001 0.000 0.288 33 I C 0.265 176.413 176.117 0.051 0.000 0.999 33 I CA -0.630 60.630 61.300 -0.066 0.000 1.129 33 I CB 1.685 39.567 38.000 -0.197 0.000 1.288 33 I HN 0.185 nan 8.210 nan 0.000 0.444 34 D N 5.582 126.024 120.400 0.071 0.000 2.339 34 D HA 0.181 4.820 4.640 -0.001 0.000 0.241 34 D C 0.422 176.805 176.300 0.138 0.000 1.183 34 D CA -0.310 53.745 54.000 0.091 0.000 0.859 34 D CB 1.196 42.034 40.800 0.063 0.000 1.067 34 D HN 0.532 nan 8.370 nan 0.000 0.484 35 C N 3.304 122.708 119.300 0.173 0.000 2.626 35 C HA 0.549 5.009 4.460 -0.001 0.000 0.266 35 C C 1.210 176.352 174.990 0.254 0.000 1.317 35 C CA 0.343 59.484 59.018 0.206 0.000 1.716 35 C CB -1.451 26.419 27.740 0.218 0.000 1.819 35 C HN 0.858 nan 8.230 nan 0.000 0.578 36 G N 0.306 109.217 108.800 0.185 0.000 2.663 36 G HA2 0.324 4.283 3.960 -0.001 0.000 0.686 36 G HA3 0.324 4.283 3.960 -0.001 0.000 0.686 36 G C -0.407 174.357 174.900 -0.227 0.000 1.288 36 G CA -0.519 44.658 45.100 0.128 0.000 0.836 36 G HN 0.867 nan 8.290 nan 0.000 0.584 37 A N -0.195 122.128 122.820 -0.827 0.000 2.477 37 A HA 0.605 4.924 4.320 -0.001 0.000 0.246 37 A C 1.636 179.216 177.584 -0.006 0.000 1.078 37 A CA 0.424 52.124 52.037 -0.561 0.000 0.770 37 A CB 0.215 18.791 19.000 -0.708 0.000 1.011 37 A HN 1.308 nan 8.150 nan 0.000 0.494 38 L N 1.290 122.556 121.223 0.071 0.000 2.418 38 L HA 0.074 4.413 4.340 -0.001 0.000 0.218 38 L C 1.071 178.038 176.870 0.162 0.000 1.125 38 L CA 0.816 55.751 54.840 0.158 0.000 0.835 38 L CB -0.355 41.775 42.059 0.118 0.000 0.953 38 L HN 0.672 nan 8.230 nan 0.000 0.454 39 R N -1.446 119.017 120.500 -0.062 0.000 2.771 39 R HA 0.253 4.592 4.340 -0.001 0.000 0.274 39 R C -1.381 174.516 176.300 -0.672 0.000 0.987 39 R CA -0.908 55.023 56.100 -0.280 0.000 0.908 39 R CB 1.766 32.002 30.300 -0.107 0.000 1.213 39 R HN -0.218 nan 8.270 nan 0.000 0.468 40 Y N 1.983 121.712 120.300 -0.952 0.000 2.537 40 Y HA 0.025 4.574 4.550 -0.001 0.000 0.339 40 Y C -0.518 175.216 175.900 -0.276 0.000 1.066 40 Y CA 0.394 58.094 58.100 -0.666 0.000 1.357 40 Y CB 0.373 38.572 38.460 -0.434 0.000 1.175 40 Y HN 0.404 nan 8.280 nan 0.000 0.525 41 D N 5.197 125.195 120.400 -0.671 0.000 2.473 41 D HA 0.311 4.950 4.640 -0.001 0.000 0.253 41 D C 0.402 176.289 176.300 -0.689 0.000 1.233 41 D CA -0.026 53.675 54.000 -0.499 0.000 0.908 41 D CB 1.569 42.239 40.800 -0.216 0.000 1.170 41 D HN 0.703 nan 8.370 nan 0.000 0.558 42 A N 3.523 125.881 122.820 -0.770 0.000 2.076 42 A HA -0.131 4.188 4.320 -0.001 0.000 0.220 42 A C 1.155 178.229 177.584 -0.849 0.000 1.160 42 A CA 1.220 52.764 52.037 -0.822 0.000 0.653 42 A CB 0.062 18.889 19.000 -0.289 0.000 0.801 42 A HN 0.558 nan 8.150 nan 0.000 0.455 43 D N -0.020 120.115 120.400 -0.441 0.000 2.395 43 D HA 0.054 4.693 4.640 -0.001 0.000 0.213 43 D C -0.186 176.071 176.300 -0.071 0.000 1.110 43 D CA 0.068 53.920 54.000 -0.247 0.000 0.835 43 D CB -0.043 40.676 40.800 -0.134 0.000 0.965 43 D HN 0.650 nan 8.370 nan 0.000 0.505 44 D N 0.506 120.916 120.400 0.015 0.000 2.363 44 D HA 0.050 4.689 4.640 -0.001 0.000 0.240 44 D C -0.147 176.316 176.300 0.272 0.000 1.236 44 D CA 0.074 54.179 54.000 0.175 0.000 0.927 44 D CB 0.886 41.823 40.800 0.229 0.000 1.150 44 D HN -0.279 nan 8.370 nan 0.000 0.458 45 D N -0.029 120.489 120.400 0.197 0.000 2.425 45 D HA 0.070 4.709 4.640 -0.001 0.000 0.240 45 D C 0.556 176.886 176.300 0.051 0.000 1.080 45 D CA -0.471 53.562 54.000 0.056 0.000 0.836 45 D CB 0.857 41.604 40.800 -0.088 0.000 1.125 45 D HN 0.543 nan 8.370 nan 0.000 0.525 46 Y N 2.128 122.518 120.300 0.150 0.000 2.207 46 Y HA -0.034 4.516 4.550 -0.001 0.000 0.287 46 Y C -1.136 174.833 175.900 0.116 0.000 1.156 46 Y CA 0.828 59.042 58.100 0.190 0.000 1.182 46 Y CB -1.982 36.531 38.460 0.088 0.000 0.979 46 Y HN 0.258 nan 8.280 nan 0.000 0.521 47 P HA -0.256 nan 4.420 nan 0.000 0.215 47 P C 1.855 179.084 177.300 -0.119 0.000 1.157 47 P CA 2.770 65.767 63.100 -0.172 0.000 0.874 47 P CB -0.241 31.282 31.700 -0.294 0.000 0.790 48 A N -1.150 121.511 122.820 -0.264 0.000 1.892 48 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 48 A C 2.011 179.403 177.584 -0.320 0.000 1.188 48 A CA 1.913 53.727 52.037 -0.371 0.000 0.631 48 A CB -1.906 16.721 19.000 -0.623 0.000 0.822 48 A HN 0.159 nan 8.150 nan 0.000 0.447 49 F N -0.514 119.457 119.950 0.035 0.000 2.206 49 F HA -0.159 4.367 4.527 -0.001 0.000 0.298 49 F C 2.660 178.497 175.800 0.062 0.000 1.090 49 F CA 0.941 58.975 58.000 0.056 0.000 1.323 49 F CB -0.798 38.247 39.000 0.075 0.000 1.028 49 F HN 0.237 nan 8.300 nan 0.000 0.492 50 C N 0.330 119.768 119.300 0.231 0.000 2.466 50 C HA -0.076 4.383 4.460 -0.001 0.000 0.278 50 C C 2.763 177.808 174.990 0.092 0.000 1.288 50 C CA 0.410 59.528 59.018 0.166 0.000 1.722 50 C CB -1.037 26.821 27.740 0.196 0.000 2.017 50 C HN 0.428 nan 8.230 nan 0.000 0.488 51 I N 1.560 122.160 120.570 0.051 0.000 2.252 51 I HA -0.175 3.994 4.170 -0.001 0.000 0.245 51 I C 2.777 178.892 176.117 -0.003 0.000 1.102 51 I CA 1.423 62.729 61.300 0.010 0.000 1.385 51 I CB -0.536 37.452 38.000 -0.020 0.000 1.064 51 I HN 0.265 nan 8.210 nan 0.000 0.414 52 A N 0.906 123.728 122.820 0.003 0.000 1.865 52 A HA -0.249 4.070 4.320 -0.001 0.000 0.217 52 A C 2.551 180.134 177.584 -0.002 0.000 1.191 52 A CA 2.214 54.253 52.037 0.003 0.000 0.623 52 A CB -1.016 18.009 19.000 0.042 0.000 0.826 52 A HN 0.431 nan 8.150 nan 0.000 0.444 53 A N -0.383 122.470 122.820 0.056 0.000 1.877 53 A HA 0.157 4.476 4.320 -0.001 0.000 0.216 53 A C 2.534 180.115 177.584 -0.006 0.000 1.186 53 A CA 2.285 54.359 52.037 0.062 0.000 0.620 53 A CB -1.080 18.001 19.000 0.135 0.000 0.822 53 A HN 1.123 nan 8.150 nan 0.000 0.443 54 A N -1.117 121.709 122.820 0.009 0.000 1.902 54 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 54 A C 2.312 179.864 177.584 -0.054 0.000 1.181 54 A CA 2.286 54.320 52.037 -0.004 0.000 0.623 54 A CB -1.298 17.711 19.000 0.015 0.000 0.818 54 A HN 0.426 nan 8.150 nan 0.000 0.443 55 T N -0.203 114.310 114.554 -0.067 0.000 2.684 55 T HA -0.160 4.189 4.350 -0.001 0.000 0.267 55 T C 2.071 176.674 174.700 -0.161 0.000 1.036 55 T CA 1.687 63.734 62.100 -0.087 0.000 1.148 55 T CB -0.253 68.573 68.868 -0.071 0.000 0.863 55 T HN 0.517 nan 8.240 nan 0.000 0.436 56 R N 0.422 120.755 120.500 -0.277 0.000 2.096 56 R HA -0.046 4.293 4.340 -0.001 0.000 0.235 56 R C 2.754 178.674 176.300 -0.632 0.000 1.127 56 R CA 1.552 57.322 56.100 -0.551 0.000 0.968 56 R CB -0.624 29.145 30.300 -0.885 0.000 0.861 56 R HN 0.323 nan 8.270 nan 0.000 0.440 57 T N 0.651 114.949 114.554 -0.427 0.000 2.737 57 T HA -0.083 4.267 4.350 -0.001 0.000 0.265 57 T C 1.990 176.668 174.700 -0.037 0.000 1.038 57 T CA 1.259 63.300 62.100 -0.099 0.000 1.144 57 T CB -0.129 68.781 68.868 0.069 0.000 0.866 57 T HN -0.009 nan 8.240 nan 0.000 0.434 58 V N 1.686 121.566 119.914 -0.057 0.000 2.427 58 V HA -0.096 4.023 4.120 -0.001 0.000 0.248 58 V C 2.778 178.850 176.094 -0.037 0.000 1.051 58 V CA 1.529 63.809 62.300 -0.034 0.000 1.048 58 V CB -1.035 30.769 31.823 -0.032 0.000 0.666 58 V HN 0.520 nan 8.190 nan 0.000 0.456 59 A N -0.716 122.063 122.820 -0.068 0.000 2.168 59 A HA -0.091 4.229 4.320 -0.001 0.000 0.215 59 A C 1.235 178.807 177.584 -0.020 0.000 1.152 59 A CA 1.237 53.243 52.037 -0.052 0.000 0.716 59 A CB -0.197 18.757 19.000 -0.076 0.000 0.794 59 A HN 0.502 nan 8.150 nan 0.000 0.465 60 D N -0.202 120.198 120.400 0.000 0.000 2.441 60 D HA 0.346 4.985 4.640 -0.001 0.000 0.287 60 D C -3.012 173.336 176.300 0.081 0.000 1.198 60 D CA -2.395 51.648 54.000 0.073 0.000 0.894 60 D CB 0.769 41.681 40.800 0.186 0.000 1.070 60 D HN 0.023 nan 8.370 nan 0.000 0.499 61 P HA 0.264 nan 4.420 nan 0.000 0.265 61 P C 1.013 178.341 177.300 0.046 0.000 1.193 61 P CA 0.447 63.569 63.100 0.037 0.000 0.765 61 P CB 1.052 32.766 31.700 0.024 0.000 0.823 62 G N 1.455 110.278 108.800 0.037 0.000 2.258 62 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.233 62 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.233 62 G C 0.412 175.334 174.900 0.037 0.000 1.006 62 G CA 0.263 45.383 45.100 0.033 0.000 0.620 62 G HN 0.833 nan 8.290 nan 0.000 0.511 63 S N 0.386 116.133 115.700 0.079 0.000 2.614 63 S HA 0.802 5.271 4.470 -0.001 0.000 0.265 63 S C 0.293 174.950 174.600 0.096 0.000 1.303 63 S CA -0.324 57.943 58.200 0.110 0.000 1.000 63 S CB 1.799 65.173 63.200 0.290 0.000 0.935 63 S HN 0.741 nan 8.310 nan 0.000 0.551 64 L N 0.173 121.455 121.223 0.098 0.000 2.256 64 L HA 0.851 5.190 4.340 -0.001 0.000 0.261 64 L C 0.495 177.528 176.870 0.271 0.000 1.022 64 L CA -0.941 53.984 54.840 0.142 0.000 0.828 64 L CB 2.155 44.209 42.059 -0.008 0.000 1.374 64 L HN 0.939 nan 8.230 nan 0.000 0.436 65 G N 0.480 109.482 108.800 0.336 0.000 2.667 65 G HA2 0.767 4.726 3.960 -0.001 0.000 0.298 65 G HA3 0.767 4.726 3.960 -0.001 0.000 0.298 65 G C -1.559 173.455 174.900 0.190 0.000 1.377 65 G CA -0.349 44.913 45.100 0.271 0.000 0.964 65 G HN 0.371 nan 8.290 nan 0.000 0.493 66 I N 1.124 121.760 120.570 0.110 0.000 2.534 66 I HA 0.404 4.573 4.170 -0.001 0.000 0.288 66 I C -0.304 175.821 176.117 0.013 0.000 1.077 66 I CA -1.226 60.068 61.300 -0.011 0.000 1.051 66 I CB 2.327 40.316 38.000 -0.018 0.000 1.234 66 I HN 0.422 nan 8.210 nan 0.000 0.425 67 V N 4.992 124.895 119.914 -0.019 0.000 2.513 67 V HA 0.743 4.862 4.120 -0.001 0.000 0.299 67 V C -0.793 175.292 176.094 -0.015 0.000 1.035 67 V CA -0.623 61.687 62.300 0.015 0.000 0.889 67 V CB 1.753 33.599 31.823 0.038 0.000 0.988 67 V HN 0.570 nan 8.190 nan 0.000 0.440 68 L N 4.777 125.999 121.223 -0.002 0.000 2.410 68 L HA 0.995 5.334 4.340 -0.001 0.000 0.270 68 L C 0.527 177.378 176.870 -0.033 0.000 0.983 68 L CA 0.101 54.928 54.840 -0.022 0.000 0.822 68 L CB 1.892 43.939 42.059 -0.020 0.000 1.285 68 L HN 1.045 nan 8.230 nan 0.000 0.409 69 G N 0.597 109.359 108.800 -0.063 0.000 2.896 69 G HA2 0.474 4.433 3.960 -0.001 0.000 0.247 69 G HA3 0.474 4.433 3.960 -0.001 0.000 0.247 69 G C 0.388 175.236 174.900 -0.086 0.000 1.187 69 G CA 0.199 45.237 45.100 -0.103 0.000 0.837 69 G HN 0.615 nan 8.290 nan 0.000 0.559 70 G N -0.049 108.685 108.800 -0.109 0.000 2.454 70 G HA2 0.084 4.043 3.960 -0.001 0.000 0.214 70 G HA3 0.084 4.043 3.960 -0.001 0.000 0.214 70 G C 1.945 176.806 174.900 -0.064 0.000 1.217 70 G CA 2.570 47.631 45.100 -0.064 0.000 0.799 70 G HN 1.447 nan 8.290 nan 0.000 0.538 71 S N -1.288 114.357 115.700 -0.093 0.000 2.502 71 S HA 0.393 4.862 4.470 -0.001 0.000 0.215 71 S C 1.941 176.499 174.600 -0.070 0.000 1.009 71 S CA 0.940 59.090 58.200 -0.083 0.000 0.908 71 S CB 0.424 63.569 63.200 -0.091 0.000 0.801 71 S HN 1.640 nan 8.310 nan 0.000 0.505 72 G N 2.142 110.883 108.800 -0.097 0.000 2.320 72 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.242 72 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.242 72 G C 1.037 175.876 174.900 -0.101 0.000 1.033 72 G CA 0.431 45.486 45.100 -0.075 0.000 0.620 72 G HN 0.455 nan 8.290 nan 0.000 0.517 73 N N 1.184 119.816 118.700 -0.114 0.000 2.173 73 N HA -0.022 4.717 4.740 -0.001 0.000 0.184 73 N C 2.409 177.852 175.510 -0.112 0.000 1.025 73 N CA 1.890 54.887 53.050 -0.089 0.000 0.852 73 N CB -0.856 37.591 38.487 -0.067 0.000 0.998 73 N HN 0.534 nan 8.380 nan 0.000 0.427 74 G N 1.095 109.761 108.800 -0.222 0.000 2.442 74 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.219 74 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.219 74 G C 1.446 176.233 174.900 -0.189 0.000 1.141 74 G CA 0.868 45.816 45.100 -0.254 0.000 0.763 74 G HN 0.342 nan 8.290 nan 0.000 0.554 75 E N 0.623 120.629 120.200 -0.322 0.000 2.047 75 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 75 E C 2.559 179.166 176.600 0.012 0.000 0.987 75 E CA 1.615 57.964 56.400 -0.086 0.000 0.799 75 E CB -0.313 29.323 29.700 -0.106 0.000 0.752 75 E HN 0.691 nan 8.360 nan 0.000 0.449 76 Q N 0.833 120.620 119.800 -0.022 0.000 2.119 76 Q HA -0.068 4.271 4.340 -0.001 0.000 0.201 76 Q C 1.958 177.975 176.000 0.027 0.000 0.972 76 Q CA 1.343 57.147 55.803 0.002 0.000 0.847 76 Q CB -0.573 28.159 28.738 -0.010 0.000 0.903 76 Q HN 0.314 nan 8.270 nan 0.000 0.433 77 I N 1.162 121.752 120.570 0.034 0.000 2.163 77 I HA -0.298 3.871 4.170 -0.001 0.000 0.243 77 I C 2.462 178.626 176.117 0.077 0.000 1.085 77 I CA 1.265 62.598 61.300 0.055 0.000 1.347 77 I CB -0.594 37.443 38.000 0.061 0.000 1.044 77 I HN 0.427 nan 8.210 nan 0.000 0.408 78 A N 0.647 123.540 122.820 0.121 0.000 1.877 78 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 78 A C 2.542 180.171 177.584 0.075 0.000 1.186 78 A CA 1.902 54.010 52.037 0.119 0.000 0.620 78 A CB -0.907 18.214 19.000 0.201 0.000 0.822 78 A HN 0.439 nan 8.150 nan 0.000 0.443 79 A N 0.249 123.112 122.820 0.071 0.000 1.902 79 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 79 A C 1.843 179.451 177.584 0.038 0.000 1.181 79 A CA 1.683 53.749 52.037 0.049 0.000 0.623 79 A CB -0.679 18.346 19.000 0.042 0.000 0.818 79 A HN 0.541 nan 8.150 nan 0.000 0.443 80 N N -0.003 118.721 118.700 0.040 0.000 2.443 80 N HA -0.099 4.640 4.740 -0.001 0.000 0.184 80 N C 1.064 176.601 175.510 0.046 0.000 1.037 80 N CA 0.821 53.895 53.050 0.041 0.000 0.896 80 N CB -0.103 38.409 38.487 0.041 0.000 0.959 80 N HN 0.355 nan 8.380 nan 0.000 0.442 81 K N 0.452 120.878 120.400 0.043 0.000 2.432 81 K HA 0.103 4.422 4.320 -0.001 0.000 0.196 81 K C 0.266 176.886 176.600 0.032 0.000 1.038 81 K CA -0.001 56.310 56.287 0.040 0.000 0.986 81 K CB -0.029 32.491 32.500 0.032 0.000 0.782 81 K HN -0.015 nan 8.250 nan 0.000 0.485 82 V N 4.390 124.319 119.914 0.025 0.000 2.508 82 V HA 0.071 4.190 4.120 -0.001 0.000 0.281 82 V C -2.243 173.859 176.094 0.014 0.000 1.041 82 V CA -1.666 60.641 62.300 0.012 0.000 1.016 82 V CB 0.604 32.428 31.823 0.003 0.000 0.984 82 V HN 0.024 nan 8.190 nan 0.000 0.478 83 P HA 0.205 nan 4.420 nan 0.000 0.263 83 P C 0.968 178.266 177.300 -0.003 0.000 1.195 83 P CA 1.273 64.376 63.100 0.004 0.000 0.762 83 P CB 0.553 32.249 31.700 -0.008 0.000 0.799 84 G N 1.969 110.770 108.800 0.001 0.000 2.199 84 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.254 84 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.254 84 G C 0.383 175.279 174.900 -0.007 0.000 0.982 84 G CA 0.013 45.109 45.100 -0.007 0.000 0.632 84 G HN 0.861 nan 8.290 nan 0.000 0.529 85 A N 0.192 123.013 122.820 0.003 0.000 2.327 85 A HA 0.811 5.130 4.320 -0.001 0.000 0.283 85 A C 0.504 178.094 177.584 0.010 0.000 1.127 85 A CA -0.105 51.936 52.037 0.006 0.000 0.810 85 A CB 0.462 19.470 19.000 0.013 0.000 1.066 85 A HN 0.490 nan 8.150 nan 0.000 0.492 86 R N 1.204 121.707 120.500 0.005 0.000 2.435 86 R HA 0.413 4.752 4.340 -0.001 0.000 0.308 86 R C -1.525 174.785 176.300 0.017 0.000 0.975 86 R CA -0.232 55.872 56.100 0.006 0.000 0.867 86 R CB 1.545 31.833 30.300 -0.021 0.000 1.171 86 R HN 0.635 nan 8.270 nan 0.000 0.470 87 C N 3.496 122.806 119.300 0.017 0.000 2.293 87 C HA 0.714 5.173 4.460 -0.001 0.000 0.323 87 C C 0.536 175.524 174.990 -0.004 0.000 1.240 87 C CA -0.293 58.728 59.018 0.004 0.000 1.497 87 C CB -0.166 27.577 27.740 0.004 0.000 2.171 87 C HN 0.924 nan 8.230 nan 0.000 0.465 88 A N 4.921 127.728 122.820 -0.021 0.000 2.304 88 A HA 0.646 4.965 4.320 -0.001 0.000 0.271 88 A C -0.591 176.973 177.584 -0.033 0.000 1.091 88 A CA -0.490 51.538 52.037 -0.015 0.000 0.812 88 A CB 0.451 19.443 19.000 -0.013 0.000 1.056 88 A HN 1.044 nan 8.150 nan 0.000 0.489 89 L N 1.991 123.227 121.223 0.022 0.000 2.260 89 L HA 0.597 4.936 4.340 -0.001 0.000 0.289 89 L C 0.384 177.309 176.870 0.091 0.000 1.057 89 L CA 0.082 54.955 54.840 0.055 0.000 0.811 89 L CB 0.662 42.783 42.059 0.104 0.000 1.184 89 L HN 0.698 nan 8.230 nan 0.000 0.429 90 A N 6.829 129.646 122.820 -0.005 0.000 2.279 90 A HA 0.423 4.742 4.320 -0.001 0.000 0.306 90 A C 0.170 177.770 177.584 0.027 0.000 1.300 90 A CA -0.538 51.450 52.037 -0.082 0.000 0.925 90 A CB -0.116 18.762 19.000 -0.203 0.000 1.152 90 A HN 0.956 nan 8.150 nan 0.000 0.544 91 W N 2.474 123.745 121.300 -0.049 0.000 2.862 91 W HA 0.402 5.061 4.660 -0.001 0.000 0.376 91 W C -0.220 176.303 176.519 0.006 0.000 1.028 91 W CA 0.291 57.664 57.345 0.047 0.000 1.757 91 W CB -1.039 28.499 29.460 0.130 0.000 1.128 91 W HN 0.906 nan 8.180 nan 0.000 0.566 92 S N -1.454 114.016 115.700 -0.384 0.000 2.578 92 S HA 0.307 4.776 4.470 -0.001 0.000 0.272 92 S C 0.129 174.527 174.600 -0.337 0.000 1.145 92 S CA -0.400 57.562 58.200 -0.397 0.000 0.835 92 S CB 2.160 64.928 63.200 -0.721 0.000 1.104 92 S HN -0.196 nan 8.310 nan 0.000 0.458 93 V N 1.728 121.503 119.914 -0.231 0.000 2.332 93 V HA -0.210 3.909 4.120 -0.001 0.000 0.248 93 V C 2.901 178.883 176.094 -0.188 0.000 1.055 93 V CA 2.535 64.733 62.300 -0.170 0.000 1.038 93 V CB -0.976 30.781 31.823 -0.110 0.000 0.651 93 V HN 0.981 nan 8.190 nan 0.000 0.450 94 Q N 0.221 119.876 119.800 -0.242 0.000 2.050 94 Q HA -0.233 4.106 4.340 -0.001 0.000 0.202 94 Q C 2.359 178.194 176.000 -0.276 0.000 0.980 94 Q CA 2.517 58.178 55.803 -0.236 0.000 0.840 94 Q CB -0.203 28.387 28.738 -0.247 0.000 0.898 94 Q HN 0.826 nan 8.270 nan 0.000 0.424 95 T N -1.902 112.404 114.554 -0.413 0.000 2.867 95 T HA 0.048 4.397 4.350 -0.001 0.000 0.268 95 T C 1.884 176.454 174.700 -0.217 0.000 1.057 95 T CA 0.931 62.810 62.100 -0.368 0.000 1.136 95 T CB -0.387 68.130 68.868 -0.586 0.000 0.874 95 T HN 0.346 nan 8.240 nan 0.000 0.466 96 A N 2.064 124.769 122.820 -0.192 0.000 1.877 96 A HA 0.273 4.592 4.320 -0.001 0.000 0.216 96 A C 2.833 180.430 177.584 0.022 0.000 1.186 96 A CA 1.990 53.990 52.037 -0.062 0.000 0.620 96 A CB -1.442 17.532 19.000 -0.045 0.000 0.822 96 A HN 0.742 nan 8.150 nan 0.000 0.443 97 A N -0.427 122.366 122.820 -0.046 0.000 1.898 97 A HA -0.000 4.319 4.320 -0.001 0.000 0.216 97 A C 2.170 179.712 177.584 -0.069 0.000 1.181 97 A CA 1.437 53.452 52.037 -0.037 0.000 0.620 97 A CB -0.599 18.362 19.000 -0.065 0.000 0.819 97 A HN 0.463 nan 8.150 nan 0.000 0.442 98 L N -0.731 120.399 121.223 -0.156 0.000 2.083 98 L HA -0.191 4.148 4.340 -0.001 0.000 0.209 98 L C 3.084 179.872 176.870 -0.137 0.000 1.083 98 L CA 0.883 55.552 54.840 -0.285 0.000 0.752 98 L CB -0.534 41.309 42.059 -0.361 0.000 0.899 98 L HN 0.453 nan 8.230 nan 0.000 0.433 99 A N -0.060 122.736 122.820 -0.040 0.000 1.908 99 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 99 A C 2.395 180.034 177.584 0.092 0.000 1.181 99 A CA 1.456 53.517 52.037 0.040 0.000 0.627 99 A CB -0.348 18.694 19.000 0.069 0.000 0.818 99 A HN 0.253 nan 8.150 nan 0.000 0.445 100 R N -0.600 119.970 120.500 0.117 0.000 2.057 100 R HA -0.066 4.273 4.340 -0.001 0.000 0.229 100 R C 2.154 178.590 176.300 0.228 0.000 1.136 100 R CA 1.494 57.666 56.100 0.119 0.000 0.952 100 R CB -1.016 29.317 30.300 0.055 0.000 0.848 100 R HN 0.810 nan 8.270 nan 0.000 0.430 101 E N -0.185 120.121 120.200 0.177 0.000 2.077 101 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 101 E C 1.660 178.479 176.600 0.366 0.000 0.989 101 E CA 1.205 57.755 56.400 0.250 0.000 0.800 101 E CB 0.123 29.905 29.700 0.137 0.000 0.746 101 E HN 0.546 nan 8.360 nan 0.000 0.452 102 H N -1.533 117.513 119.070 -0.040 0.000 2.460 102 H HA 0.149 4.705 4.556 -0.001 0.000 0.297 102 H C 1.292 176.570 175.328 -0.083 0.000 1.023 102 H CA 0.341 56.140 56.048 -0.414 0.000 1.321 102 H CB 0.462 29.992 29.762 -0.386 0.000 1.455 102 H HN 0.091 nan 8.280 nan 0.000 0.539 103 N N 1.067 119.834 118.700 0.110 0.000 2.280 103 N HA -0.081 4.658 4.740 -0.001 0.000 0.192 103 N C 0.202 175.594 175.510 -0.196 0.000 1.109 103 N CA 0.135 53.186 53.050 0.001 0.000 0.855 103 N CB 0.202 38.702 38.487 0.020 0.000 0.974 103 N HN 0.245 nan 8.380 nan 0.000 0.482 104 N N 1.209 119.730 118.700 -0.298 0.000 2.710 104 N HA -0.218 4.521 4.740 -0.001 0.000 0.249 104 N C -0.609 174.740 175.510 -0.268 0.000 1.059 104 N CA 0.569 53.277 53.050 -0.570 0.000 0.720 104 N CB -1.202 36.331 38.487 -1.589 0.000 0.983 104 N HN 0.364 nan 8.380 nan 0.000 0.544 105 A N 0.307 123.087 122.820 -0.067 0.000 2.524 105 A HA 0.173 4.492 4.320 -0.001 0.000 0.250 105 A C 1.197 178.848 177.584 0.113 0.000 1.078 105 A CA 0.191 52.247 52.037 0.033 0.000 0.761 105 A CB 0.285 19.344 19.000 0.098 0.000 1.012 105 A HN 0.541 nan 8.150 nan 0.000 0.500 106 Q N 1.456 121.305 119.800 0.081 0.000 2.389 106 Q HA 0.266 4.605 4.340 -0.001 0.000 0.204 106 Q C -0.454 175.735 176.000 0.315 0.000 0.944 106 Q CA 0.797 56.680 55.803 0.133 0.000 0.908 106 Q CB -0.098 28.674 28.738 0.057 0.000 1.002 106 Q HN 0.697 nan 8.270 nan 0.000 0.493 107 L N 0.284 121.650 121.223 0.239 0.000 2.354 107 L HA 0.574 4.913 4.340 -0.001 0.000 0.264 107 L C -0.736 176.048 176.870 -0.143 0.000 1.008 107 L CA -1.098 53.818 54.840 0.126 0.000 0.819 107 L CB 2.047 44.138 42.059 0.054 0.000 1.339 107 L HN 0.043 nan 8.230 nan 0.000 0.420 108 I N -1.619 118.667 120.570 -0.472 0.000 2.689 108 I HA 0.900 5.069 4.170 -0.001 0.000 0.299 108 I C 0.053 176.012 176.117 -0.263 0.000 1.059 108 I CA -0.756 60.269 61.300 -0.458 0.000 1.055 108 I CB 2.074 39.611 38.000 -0.771 0.000 1.243 108 I HN 0.528 nan 8.210 nan 0.000 0.425 109 G N 5.042 113.747 108.800 -0.158 0.000 2.377 109 G HA2 0.723 4.682 3.960 -0.001 0.000 0.299 109 G HA3 0.723 4.682 3.960 -0.001 0.000 0.299 109 G C -0.819 174.031 174.900 -0.085 0.000 1.150 109 G CA -0.658 44.384 45.100 -0.097 0.000 0.847 109 G HN 0.606 nan 8.290 nan 0.000 0.501 110 I N 1.066 121.600 120.570 -0.060 0.000 2.498 110 I HA 0.374 4.543 4.170 -0.001 0.000 0.290 110 I C 0.607 176.745 176.117 0.036 0.000 1.032 110 I CA -0.991 60.304 61.300 -0.008 0.000 1.073 110 I CB 2.506 40.473 38.000 -0.055 0.000 1.251 110 I HN 0.564 nan 8.210 nan 0.000 0.426 111 G N 3.442 112.310 108.800 0.114 0.000 2.391 111 G HA2 0.340 4.299 3.960 -0.001 0.000 0.305 111 G HA3 0.340 4.299 3.960 -0.001 0.000 0.305 111 G C 0.972 175.931 174.900 0.099 0.000 1.072 111 G CA -0.146 44.990 45.100 0.060 0.000 1.016 111 G HN 0.938 nan 8.290 nan 0.000 0.418 112 G N 2.397 111.225 108.800 0.047 0.000 2.450 112 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.220 112 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.220 112 G C 1.693 176.606 174.900 0.021 0.000 1.130 112 G CA 0.256 45.384 45.100 0.046 0.000 0.760 112 G HN 0.620 nan 8.290 nan 0.000 0.557 113 R N -0.597 119.896 120.500 -0.012 0.000 2.307 113 R HA 0.183 4.522 4.340 -0.001 0.000 0.199 113 R C 1.857 178.100 176.300 -0.095 0.000 1.000 113 R CA 0.394 56.473 56.100 -0.035 0.000 1.023 113 R CB -0.022 30.262 30.300 -0.028 0.000 0.908 113 R HN 0.300 nan 8.270 nan 0.000 0.473 114 M N -0.445 119.048 119.600 -0.180 0.000 2.465 114 M HA 0.130 4.610 4.480 -0.001 0.000 0.249 114 M C -0.021 175.899 176.300 -0.633 0.000 1.130 114 M CA 0.823 55.870 55.300 -0.422 0.000 1.067 114 M CB 0.159 32.419 32.600 -0.567 0.000 1.394 114 M HN 0.024 nan 8.290 nan 0.000 0.483 115 H N -0.429 118.645 119.070 0.007 0.000 2.895 115 H HA 0.333 4.888 4.556 -0.001 0.000 0.373 115 H C -0.065 175.260 175.328 -0.004 0.000 1.174 115 H CA -0.659 55.393 56.048 0.008 0.000 1.144 115 H CB 1.226 30.991 29.762 0.006 0.000 1.793 115 H HN 0.034 nan 8.280 nan 0.000 0.551 116 T N -1.695 112.928 114.554 0.116 0.000 2.802 116 T HA 0.103 4.452 4.350 -0.001 0.000 0.305 116 T C 1.615 176.341 174.700 0.043 0.000 1.053 116 T CA -0.561 61.572 62.100 0.055 0.000 1.058 116 T CB 0.581 69.469 68.868 0.034 0.000 0.988 116 T HN 0.265 nan 8.240 nan 0.000 0.539 117 V N 1.991 121.911 119.914 0.009 0.000 2.332 117 V HA -0.144 3.975 4.120 -0.001 0.000 0.248 117 V C 3.046 179.110 176.094 -0.051 0.000 1.055 117 V CA 2.318 64.605 62.300 -0.021 0.000 1.038 117 V CB -1.648 30.158 31.823 -0.028 0.000 0.651 117 V HN 1.087 nan 8.190 nan 0.000 0.450 118 A N -0.421 122.377 122.820 -0.038 0.000 1.898 118 A HA -0.241 4.078 4.320 -0.001 0.000 0.216 118 A C 2.159 179.705 177.584 -0.062 0.000 1.181 118 A CA 1.862 53.866 52.037 -0.055 0.000 0.620 118 A CB -0.475 18.508 19.000 -0.029 0.000 0.819 118 A HN 0.602 nan 8.150 nan 0.000 0.442 119 E N -0.213 119.971 120.200 -0.027 0.000 2.085 119 E HA -0.129 4.220 4.350 -0.001 0.000 0.194 119 E C 2.298 178.831 176.600 -0.111 0.000 0.994 119 E CA 1.151 57.530 56.400 -0.034 0.000 0.801 119 E CB -0.303 29.429 29.700 0.054 0.000 0.743 119 E HN 0.618 nan 8.360 nan 0.000 0.453 120 A N 0.857 123.618 122.820 -0.098 0.000 1.902 120 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 120 A C 2.162 179.649 177.584 -0.162 0.000 1.181 120 A CA 1.115 53.061 52.037 -0.151 0.000 0.623 120 A CB -0.608 18.347 19.000 -0.075 0.000 0.818 120 A HN 0.152 nan 8.150 nan 0.000 0.443 121 L N -0.938 120.172 121.223 -0.189 0.000 2.141 121 L HA -0.139 4.201 4.340 -0.001 0.000 0.209 121 L C 3.013 179.753 176.870 -0.217 0.000 1.094 121 L CA 0.835 55.488 54.840 -0.311 0.000 0.763 121 L CB -0.523 41.208 42.059 -0.547 0.000 0.908 121 L HN 0.435 nan 8.230 nan 0.000 0.437 122 A N 0.419 123.152 122.820 -0.145 0.000 1.898 122 A HA -0.143 4.176 4.320 -0.001 0.000 0.216 122 A C 2.225 179.762 177.584 -0.078 0.000 1.181 122 A CA 1.274 53.261 52.037 -0.084 0.000 0.620 122 A CB -0.530 18.426 19.000 -0.073 0.000 0.819 122 A HN 0.300 nan 8.150 nan 0.000 0.442 123 I N -0.441 120.056 120.570 -0.122 0.000 2.163 123 I HA -0.242 3.927 4.170 -0.001 0.000 0.243 123 I C 2.399 178.486 176.117 -0.050 0.000 1.085 123 I CA 1.281 62.504 61.300 -0.129 0.000 1.347 123 I CB -0.303 37.560 38.000 -0.228 0.000 1.044 123 I HN 0.165 nan 8.210 nan 0.000 0.408 124 V N 0.744 120.632 119.914 -0.044 0.000 2.255 124 V HA -0.342 3.777 4.120 -0.001 0.000 0.247 124 V C 2.136 178.284 176.094 0.091 0.000 1.051 124 V CA 2.165 64.492 62.300 0.045 0.000 1.018 124 V CB -0.726 31.116 31.823 0.032 0.000 0.641 124 V HN 0.419 nan 8.190 nan 0.000 0.445 125 D N 0.363 120.807 120.400 0.074 0.000 2.116 125 D HA -0.192 4.447 4.640 -0.001 0.000 0.193 125 D C 2.225 178.555 176.300 0.049 0.000 0.998 125 D CA 1.888 55.942 54.000 0.091 0.000 0.836 125 D CB -0.452 40.415 40.800 0.111 0.000 0.951 125 D HN 0.458 nan 8.370 nan 0.000 0.449 126 A N 0.377 123.220 122.820 0.038 0.000 1.902 126 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 126 A C 2.147 179.768 177.584 0.063 0.000 1.181 126 A CA 1.210 53.263 52.037 0.026 0.000 0.623 126 A CB -1.010 17.986 19.000 -0.007 0.000 0.818 126 A HN 0.248 nan 8.150 nan 0.000 0.443 127 F N 1.224 121.132 119.950 -0.070 0.000 2.095 127 F HA -0.183 4.344 4.527 -0.001 0.000 0.298 127 F C 2.239 178.000 175.800 -0.065 0.000 1.104 127 F CA 2.231 60.191 58.000 -0.067 0.000 1.232 127 F CB -0.349 38.608 39.000 -0.073 0.000 0.987 127 F HN 0.131 nan 8.300 nan 0.000 0.475 128 V N -2.003 117.797 119.914 -0.190 0.000 3.306 128 V HA 0.008 4.127 4.120 -0.001 0.000 0.264 128 V C 1.594 177.563 176.094 -0.208 0.000 1.149 128 V CA 1.692 63.781 62.300 -0.353 0.000 1.143 128 V CB -1.429 30.120 31.823 -0.456 0.000 0.767 128 V HN 0.548 nan 8.190 nan 0.000 0.476 129 T N -3.739 110.753 114.554 -0.102 0.000 3.010 129 T HA 0.189 4.538 4.350 -0.001 0.000 0.257 129 T C 0.706 175.388 174.700 -0.030 0.000 1.020 129 T CA 0.402 62.485 62.100 -0.028 0.000 0.938 129 T CB -0.167 68.712 68.868 0.020 0.000 1.049 129 T HN 0.426 nan 8.240 nan 0.000 0.522 130 T N 5.543 120.067 114.554 -0.050 0.000 2.743 130 T HA 0.479 4.828 4.350 -0.001 0.000 0.293 130 T C -2.619 172.076 174.700 -0.008 0.000 0.945 130 T CA -1.110 60.978 62.100 -0.020 0.000 1.030 130 T CB 1.287 70.151 68.868 -0.007 0.000 0.912 130 T HN 0.228 nan 8.240 nan 0.000 0.483 131 P HA 0.066 nan 4.420 nan 0.000 0.274 131 P C -0.125 177.265 177.300 0.150 0.000 1.231 131 P CA -0.860 62.279 63.100 0.065 0.000 0.790 131 P CB 0.774 32.497 31.700 0.037 0.000 0.951 132 W N 3.252 124.540 121.300 -0.019 0.000 2.264 132 W HA -0.005 4.654 4.660 -0.001 0.000 0.331 132 W C 0.915 177.453 176.519 0.030 0.000 1.364 132 W CA 0.036 57.384 57.345 0.006 0.000 1.253 132 W CB 0.616 30.079 29.460 0.005 0.000 1.215 132 W HN 0.519 nan 8.180 nan 0.000 0.561 133 S N 4.127 119.646 115.700 -0.301 0.000 2.406 133 S HA -0.182 4.287 4.470 -0.001 0.000 0.228 133 S C 0.994 175.117 174.600 -0.796 0.000 1.020 133 S CA 1.440 59.384 58.200 -0.427 0.000 0.965 133 S CB -0.212 62.886 63.200 -0.170 0.000 0.798 133 S HN 0.742 nan 8.310 nan 0.000 0.488 134 K N 0.103 119.423 120.400 -1.800 0.000 3.341 134 K HA -0.145 4.174 4.320 -0.001 0.000 0.305 134 K C 0.269 176.520 176.600 -0.582 0.000 1.270 134 K CA 0.341 55.851 56.287 -1.294 0.000 0.897 134 K CB -2.598 29.510 32.500 -0.654 0.000 1.264 134 K HN 0.660 nan 8.250 nan 0.000 0.468 135 A N 1.397 123.938 122.820 -0.464 0.000 2.483 135 A HA 0.035 4.354 4.320 -0.001 0.000 0.238 135 A C 1.474 178.957 177.584 -0.169 0.000 1.070 135 A CA 0.521 52.414 52.037 -0.241 0.000 0.770 135 A CB 0.585 19.458 19.000 -0.212 0.000 1.008 135 A HN 0.398 nan 8.150 nan 0.000 0.497 136 Q N 1.236 120.953 119.800 -0.139 0.000 2.077 136 Q HA -0.270 4.070 4.340 -0.001 0.000 0.206 136 Q C 2.120 178.080 176.000 -0.066 0.000 0.989 136 Q CA 2.405 58.163 55.803 -0.075 0.000 0.853 136 Q CB -0.177 28.519 28.738 -0.071 0.000 0.907 136 Q HN 0.884 nan 8.270 nan 0.000 0.418 137 R N -1.137 119.261 120.500 -0.172 0.000 2.092 137 R HA -0.156 4.183 4.340 -0.001 0.000 0.231 137 R C 1.839 178.104 176.300 -0.060 0.000 1.119 137 R CA 1.551 57.557 56.100 -0.157 0.000 0.970 137 R CB -0.703 29.453 30.300 -0.241 0.000 0.864 137 R HN 0.415 nan 8.270 nan 0.000 0.440 138 H N 0.584 119.693 119.070 0.065 0.000 2.357 138 H HA -0.070 4.486 4.556 -0.001 0.000 0.301 138 H C 2.048 177.551 175.328 0.292 0.000 1.082 138 H CA 1.730 57.892 56.048 0.191 0.000 1.342 138 H CB -0.253 29.689 29.762 0.301 0.000 1.389 138 H HN 0.263 nan 8.280 nan 0.000 0.511 139 Q N 1.462 121.516 119.800 0.423 0.000 2.084 139 Q HA -0.120 4.219 4.340 -0.001 0.000 0.202 139 Q C 2.501 178.613 176.000 0.187 0.000 0.978 139 Q CA 1.521 57.535 55.803 0.353 0.000 0.844 139 Q CB -0.122 28.795 28.738 0.298 0.000 0.898 139 Q HN 0.322 nan 8.270 nan 0.000 0.426 140 R N -0.459 120.116 120.500 0.124 0.000 2.096 140 R HA -0.157 4.182 4.340 -0.001 0.000 0.240 140 R C 2.230 178.581 176.300 0.085 0.000 1.139 140 R CA 1.846 57.994 56.100 0.080 0.000 0.952 140 R CB -0.076 30.250 30.300 0.044 0.000 0.854 140 R HN 0.199 nan 8.270 nan 0.000 0.436 141 R N -0.008 120.555 120.500 0.105 0.000 2.075 141 R HA -0.052 4.287 4.340 -0.001 0.000 0.232 141 R C 2.377 178.731 176.300 0.090 0.000 1.126 141 R CA 1.687 57.845 56.100 0.097 0.000 0.963 141 R CB -0.324 30.050 30.300 0.122 0.000 0.858 141 R HN 0.292 nan 8.270 nan 0.000 0.435 142 I N 1.057 121.689 120.570 0.103 0.000 2.208 142 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 142 I C 1.451 177.602 176.117 0.057 0.000 1.097 142 I CA 1.320 62.656 61.300 0.060 0.000 1.363 142 I CB -0.328 37.687 38.000 0.024 0.000 1.051 142 I HN 0.155 nan 8.210 nan 0.000 0.413 143 D N 0.895 121.337 120.400 0.070 0.000 2.144 143 D HA -0.133 4.507 4.640 -0.001 0.000 0.199 143 D C 2.219 178.556 176.300 0.062 0.000 0.984 143 D CA 1.279 55.316 54.000 0.060 0.000 0.834 143 D CB -0.205 40.633 40.800 0.062 0.000 0.955 143 D HN 0.348 nan 8.370 nan 0.000 0.465 144 I N 0.283 120.893 120.570 0.066 0.000 2.226 144 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 144 I C 2.278 178.454 176.117 0.098 0.000 1.100 144 I CA 0.537 61.880 61.300 0.071 0.000 1.374 144 I CB -0.078 37.956 38.000 0.057 0.000 1.057 144 I HN 0.011 nan 8.210 nan 0.000 0.413 145 L N 0.998 122.276 121.223 0.091 0.000 2.056 145 L HA -0.083 4.256 4.340 -0.001 0.000 0.207 145 L C 2.543 179.497 176.870 0.141 0.000 1.078 145 L CA 2.048 56.961 54.840 0.122 0.000 0.749 145 L CB -0.884 41.226 42.059 0.085 0.000 0.901 145 L HN 0.184 nan 8.230 nan 0.000 0.433 146 A N -0.863 122.007 122.820 0.083 0.000 1.933 146 A HA -0.246 4.074 4.320 -0.001 0.000 0.218 146 A C 2.248 179.856 177.584 0.039 0.000 1.175 146 A CA 1.731 53.799 52.037 0.051 0.000 0.628 146 A CB -0.614 18.403 19.000 0.028 0.000 0.814 146 A HN 0.531 nan 8.150 nan 0.000 0.444 147 E N -1.136 119.099 120.200 0.058 0.000 2.072 147 E HA -0.200 4.149 4.350 -0.001 0.000 0.191 147 E C 1.754 178.382 176.600 0.047 0.000 0.985 147 E CA 1.553 57.978 56.400 0.040 0.000 0.801 147 E CB -0.545 29.187 29.700 0.054 0.000 0.750 147 E HN 0.686 nan 8.360 nan 0.000 0.452 148 Y N 1.017 121.324 120.300 0.011 0.000 2.181 148 Y HA -0.177 4.372 4.550 -0.001 0.000 0.288 148 Y C 2.207 178.122 175.900 0.025 0.000 1.146 148 Y CA 2.234 60.355 58.100 0.035 0.000 1.164 148 Y CB -0.115 38.382 38.460 0.062 0.000 0.982 148 Y HN 0.160 nan 8.280 nan 0.000 0.515 149 E N 0.120 120.300 120.200 -0.034 0.000 2.118 149 E HA -0.283 4.066 4.350 -0.001 0.000 0.195 149 E C 2.438 178.821 176.600 -0.363 0.000 0.992 149 E CA 1.243 57.561 56.400 -0.138 0.000 0.804 149 E CB -0.196 29.511 29.700 0.013 0.000 0.741 149 E HN 0.461 nan 8.360 nan 0.000 0.458 150 R N -0.399 119.950 120.500 -0.252 0.000 2.075 150 R HA -0.094 4.245 4.340 -0.001 0.000 0.232 150 R C 2.217 178.310 176.300 -0.345 0.000 1.126 150 R CA 1.936 57.889 56.100 -0.245 0.000 0.963 150 R CB -0.110 30.114 30.300 -0.126 0.000 0.858 150 R HN 0.281 nan 8.270 nan 0.000 0.435 151 T N -4.451 109.892 114.554 -0.351 0.000 2.990 151 T HA 0.073 4.422 4.350 -0.001 0.000 0.249 151 T C 0.220 174.726 174.700 -0.323 0.000 1.039 151 T CA 0.351 62.285 62.100 -0.276 0.000 1.036 151 T CB -0.120 68.674 68.868 -0.122 0.000 0.994 151 T HN 0.579 nan 8.240 nan 0.000 0.489 152 H N 1.709 120.501 119.070 -0.464 0.000 2.776 152 H HA -0.113 4.442 4.556 -0.002 0.000 0.300 152 H C -0.685 174.527 175.328 -0.194 0.000 1.161 152 H CA 0.566 56.216 56.048 -0.664 0.000 1.147 152 H CB -1.701 27.836 29.762 -0.376 0.000 1.366 152 H HN 0.602 nan 8.280 nan 0.000 0.397 153 E N 0.851 121.077 120.200 0.045 0.000 2.046 153 E HA 0.487 4.837 4.350 -0.001 0.000 0.279 153 E C 0.146 176.967 176.600 0.369 0.000 0.989 153 E CA -0.146 56.363 56.400 0.182 0.000 0.798 153 E CB 1.197 30.953 29.700 0.093 0.000 1.086 153 E HN 0.444 nan 8.360 nan 0.000 0.399 154 A N 5.772 128.817 122.820 0.375 0.000 2.545 154 A HA 0.140 4.459 4.320 -0.001 0.000 0.253 154 A C -1.800 175.853 177.584 0.114 0.000 1.074 154 A CA -0.959 51.204 52.037 0.209 0.000 0.760 154 A CB -0.448 18.608 19.000 0.094 0.000 1.005 154 A HN 0.372 nan 8.150 nan 0.000 0.506 155 P HA 0.298 nan 4.420 nan 0.000 0.272 155 P C -2.461 174.853 177.300 0.023 0.000 1.223 155 P CA -1.013 62.117 63.100 0.050 0.000 0.784 155 P CB -0.374 31.348 31.700 0.038 0.000 0.923 156 P HA 0.084 nan 4.420 nan 0.000 0.271 156 P C -0.524 176.781 177.300 0.008 0.000 1.216 156 P CA -0.101 63.009 63.100 0.017 0.000 0.776 156 P CB 0.379 32.090 31.700 0.018 0.000 0.881 157 V N 0.664 120.580 119.914 0.004 0.000 2.472 157 V HA 0.568 4.687 4.120 -0.001 0.000 0.290 157 V C -1.714 174.382 176.094 0.004 0.000 1.037 157 V CA -1.859 60.441 62.300 0.001 0.000 0.908 157 V CB 0.342 32.163 31.823 -0.004 0.000 0.985 157 V HN 0.520 nan 8.190 nan 0.000 0.454 158 P HA 0.660 nan 4.420 nan 0.000 0.271 158 P C 0.071 177.373 177.300 0.004 0.000 1.244 158 P CA 0.339 63.442 63.100 0.005 0.000 0.793 158 P CB 0.746 32.449 31.700 0.005 0.000 0.984 159 G N 0.000 108.803 108.800 0.004 0.000 5.446 159 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 159 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 159 G CA 0.000 nan 45.100 nan 0.000 0.502 159 G HN 0.000 nan 8.290 nan 0.000 0.925