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 2vvq_1_B 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 3.961 3.960 0.002 0.000 0.244 3 G C 0.000 174.974 174.900 0.123 0.000 0.946 3 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 4 M N 1.429 121.230 119.600 0.334 0.000 2.404 4 M HA 0.527 5.008 4.480 0.002 0.000 0.338 4 M C 0.320 176.648 176.300 0.047 0.000 1.150 4 M CA -1.081 54.284 55.300 0.109 0.000 1.016 4 M CB 1.998 34.576 32.600 -0.036 0.000 1.672 4 M HN 0.598 nan 8.290 nan 0.000 0.448 5 R N 1.526 122.011 120.500 -0.025 0.000 2.340 5 R HA 0.579 4.920 4.340 0.002 0.000 0.300 5 R C -1.546 174.668 176.300 -0.143 0.000 1.069 5 R CA -0.208 55.827 56.100 -0.109 0.000 0.984 5 R CB 0.603 30.821 30.300 -0.137 0.000 1.003 5 R HN 0.557 nan 8.270 nan 0.000 0.459 6 V N 6.013 125.811 119.914 -0.194 0.000 2.482 6 V HA 0.260 4.382 4.120 0.002 0.000 0.295 6 V C -1.130 174.856 176.094 -0.180 0.000 1.026 6 V CA -0.847 61.391 62.300 -0.104 0.000 0.856 6 V CB 1.287 33.099 31.823 -0.019 0.000 1.001 6 V HN 0.681 nan 8.190 nan 0.000 0.424 7 Y N 5.155 125.493 120.300 0.064 0.000 2.336 7 Y HA 0.603 5.154 4.550 0.001 0.000 0.335 7 Y C -0.001 175.937 175.900 0.063 0.000 1.046 7 Y CA -0.305 57.832 58.100 0.061 0.000 1.198 7 Y CB 1.068 39.564 38.460 0.060 0.000 1.182 7 Y HN 0.464 nan 8.280 nan 0.000 0.502 8 L N 3.093 124.421 121.223 0.174 0.000 2.329 8 L HA 0.833 5.175 4.340 0.002 0.000 0.279 8 L C 0.345 177.289 176.870 0.122 0.000 1.014 8 L CA -0.333 54.575 54.840 0.114 0.000 0.814 8 L CB 2.025 44.117 42.059 0.056 0.000 1.257 8 L HN 0.755 nan 8.230 nan 0.000 0.424 9 G N 1.207 110.070 108.800 0.104 0.000 2.638 9 G HA2 0.856 4.818 3.960 0.002 0.000 0.302 9 G HA3 0.856 4.818 3.960 0.002 0.000 0.302 9 G C -1.826 173.106 174.900 0.054 0.000 1.365 9 G CA -0.382 44.791 45.100 0.120 0.000 0.987 9 G HN 0.804 nan 8.290 nan 0.000 0.495 10 A N 1.650 124.441 122.820 -0.049 0.000 2.574 10 A HA 0.739 5.061 4.320 0.002 0.000 0.297 10 A C -0.606 176.838 177.584 -0.235 0.000 1.062 10 A CA -0.632 51.361 52.037 -0.074 0.000 0.686 10 A CB 1.636 20.606 19.000 -0.049 0.000 1.285 10 A HN 0.895 nan 8.150 nan 0.000 0.403 11 D N 0.203 120.564 120.400 -0.065 0.000 2.440 11 D HA 0.105 4.746 4.640 0.002 0.000 0.269 11 D C 1.376 177.583 176.300 -0.154 0.000 1.249 11 D CA 0.352 54.289 54.000 -0.105 0.000 1.055 11 D CB -0.113 40.663 40.800 -0.040 0.000 1.104 11 D HN 0.735 nan 8.370 nan 0.000 0.561 12 H N -1.483 117.564 119.070 -0.038 0.000 2.422 12 H HA -0.072 4.479 4.556 -0.009 0.000 0.298 12 H C 1.483 176.920 175.328 0.181 0.000 1.098 12 H CA 1.505 57.510 56.048 -0.072 0.000 1.315 12 H CB -0.539 28.966 29.762 -0.429 0.000 1.382 12 H HN 0.443 nan 8.280 nan 0.000 0.523 13 A N 1.054 123.748 122.820 -0.210 0.000 2.066 13 A HA 0.107 4.429 4.320 0.002 0.000 0.218 13 A C 2.548 180.158 177.584 0.044 0.000 1.157 13 A CA 0.968 53.017 52.037 0.019 0.000 0.670 13 A CB -0.565 18.377 19.000 -0.096 0.000 0.804 13 A HN 0.596 nan 8.150 nan 0.000 0.453 14 G N -2.813 105.995 108.800 0.014 0.000 3.192 14 G HA2 0.166 4.127 3.960 0.002 0.000 0.239 14 G HA3 0.166 4.127 3.960 0.002 0.000 0.239 14 G C 1.025 175.959 174.900 0.058 0.000 1.084 14 G CA 0.551 45.666 45.100 0.025 0.000 0.784 14 G HN 0.461 nan 8.290 nan 0.000 0.540 15 Y N 1.233 121.541 120.300 0.014 0.000 2.145 15 Y HA -0.112 4.437 4.550 -0.002 0.000 0.286 15 Y C 2.429 178.351 175.900 0.038 0.000 1.145 15 Y CA 2.277 60.390 58.100 0.021 0.000 1.148 15 Y CB 0.126 38.642 38.460 0.094 0.000 0.981 15 Y HN 0.308 nan 8.280 nan 0.000 0.507 16 E N -0.280 119.917 120.200 -0.005 0.000 2.072 16 E HA -0.209 4.143 4.350 0.002 0.000 0.191 16 E C 2.131 178.649 176.600 -0.136 0.000 0.985 16 E CA 1.210 57.542 56.400 -0.113 0.000 0.801 16 E CB -0.286 29.437 29.700 0.039 0.000 0.750 16 E HN 0.482 nan 8.360 nan 0.000 0.452 17 L N 1.903 123.086 121.223 -0.067 0.000 2.046 17 L HA -0.157 4.185 4.340 0.002 0.000 0.208 17 L C 2.394 179.212 176.870 -0.086 0.000 1.077 17 L CA 1.953 56.759 54.840 -0.057 0.000 0.747 17 L CB -0.593 41.456 42.059 -0.016 0.000 0.896 17 L HN 0.003 nan 8.230 nan 0.000 0.432 18 K N -1.164 119.169 120.400 -0.112 0.000 2.044 18 K HA -0.256 4.065 4.320 0.002 0.000 0.210 18 K C 2.049 178.563 176.600 -0.143 0.000 1.049 18 K CA 1.847 58.065 56.287 -0.115 0.000 0.927 18 K CB -0.067 32.359 32.500 -0.123 0.000 0.713 18 K HN 0.364 nan 8.250 nan 0.000 0.443 19 Q N 0.407 120.055 119.800 -0.253 0.000 2.119 19 Q HA -0.115 4.226 4.340 0.002 0.000 0.201 19 Q C 2.117 178.053 176.000 -0.107 0.000 0.972 19 Q CA 1.418 57.090 55.803 -0.218 0.000 0.847 19 Q CB -0.196 28.336 28.738 -0.343 0.000 0.903 19 Q HN 0.379 nan 8.270 nan 0.000 0.433 20 R N -0.071 120.373 120.500 -0.093 0.000 2.092 20 R HA 0.021 4.363 4.340 0.002 0.000 0.231 20 R C 2.388 178.690 176.300 0.004 0.000 1.119 20 R CA 0.910 56.986 56.100 -0.039 0.000 0.970 20 R CB -0.250 30.023 30.300 -0.046 0.000 0.864 20 R HN 0.234 nan 8.270 nan 0.000 0.440 21 I N 0.562 121.128 120.570 -0.006 0.000 2.252 21 I HA -0.259 3.912 4.170 0.002 0.000 0.245 21 I C 2.182 178.339 176.117 0.066 0.000 1.102 21 I CA 1.226 62.552 61.300 0.043 0.000 1.385 21 I CB -0.194 37.815 38.000 0.015 0.000 1.064 21 I HN 0.123 nan 8.210 nan 0.000 0.414 22 I N 0.704 121.285 120.570 0.017 0.000 2.163 22 I HA -0.319 3.852 4.170 0.002 0.000 0.243 22 I C 2.633 178.768 176.117 0.029 0.000 1.085 22 I CA 1.544 62.853 61.300 0.014 0.000 1.347 22 I CB -0.313 37.680 38.000 -0.012 0.000 1.044 22 I HN 0.254 nan 8.210 nan 0.000 0.408 23 E N 0.608 120.827 120.200 0.032 0.000 2.047 23 E HA -0.302 4.050 4.350 0.002 0.000 0.191 23 E C 2.119 178.760 176.600 0.069 0.000 0.987 23 E CA 1.724 58.146 56.400 0.037 0.000 0.799 23 E CB -0.288 29.429 29.700 0.029 0.000 0.752 23 E HN 0.510 nan 8.360 nan 0.000 0.449 24 H N -0.103 118.970 119.070 0.004 0.000 2.352 24 H HA -0.053 4.506 4.556 0.004 0.000 0.299 24 H C 1.955 177.313 175.328 0.050 0.000 1.097 24 H CA 2.126 58.185 56.048 0.019 0.000 1.311 24 H CB -0.303 29.467 29.762 0.014 0.000 1.377 24 H HN 0.211 nan 8.280 nan 0.000 0.504 25 L N 0.080 121.321 121.223 0.030 0.000 2.046 25 L HA -0.189 4.152 4.340 0.002 0.000 0.208 25 L C 2.572 179.453 176.870 0.019 0.000 1.077 25 L CA 1.623 56.487 54.840 0.040 0.000 0.747 25 L CB -0.346 41.754 42.059 0.068 0.000 0.896 25 L HN 0.290 nan 8.230 nan 0.000 0.432 26 K N -0.560 119.838 120.400 -0.005 0.000 2.032 26 K HA -0.217 4.105 4.320 0.002 0.000 0.209 26 K C 2.191 178.751 176.600 -0.066 0.000 1.048 26 K CA 1.235 57.506 56.287 -0.027 0.000 0.927 26 K CB -0.162 32.329 32.500 -0.015 0.000 0.712 26 K HN 0.263 nan 8.250 nan 0.000 0.441 27 Q N -0.106 119.646 119.800 -0.079 0.000 2.181 27 Q HA -0.110 4.231 4.340 0.002 0.000 0.205 27 Q C 1.750 177.661 176.000 -0.148 0.000 0.980 27 Q CA 1.835 57.579 55.803 -0.098 0.000 0.862 27 Q CB -0.302 28.390 28.738 -0.078 0.000 0.905 27 Q HN 0.492 nan 8.270 nan 0.000 0.429 28 T N -3.965 110.463 114.554 -0.210 0.000 3.186 28 T HA 0.449 4.800 4.350 0.002 0.000 0.257 28 T C 1.020 175.508 174.700 -0.355 0.000 1.029 28 T CA 0.380 62.345 62.100 -0.224 0.000 0.916 28 T CB 0.505 69.231 68.868 -0.237 0.000 1.041 28 T HN 0.349 nan 8.240 nan 0.000 0.562 29 G N 1.286 109.898 108.800 -0.313 0.000 2.131 29 G HA2 -0.178 3.784 3.960 0.002 0.000 0.223 29 G HA3 -0.178 3.784 3.960 0.002 0.000 0.223 29 G C -0.101 174.533 174.900 -0.443 0.000 0.990 29 G CA -0.201 44.680 45.100 -0.364 0.000 0.671 29 G HN 0.686 nan 8.290 nan 0.000 0.521 30 H N -0.224 118.799 119.070 -0.077 0.000 2.649 30 H HA 0.627 5.185 4.556 0.003 0.000 0.337 30 H C -0.224 175.063 175.328 -0.068 0.000 1.282 30 H CA -0.423 55.583 56.048 -0.070 0.000 1.333 30 H CB 1.489 31.210 29.762 -0.067 0.000 1.787 30 H HN 0.285 nan 8.280 nan 0.000 0.632 31 E N 2.551 122.791 120.200 0.067 0.000 2.489 31 E HA 0.231 4.583 4.350 0.002 0.000 0.232 31 E C -2.692 173.872 176.600 -0.061 0.000 0.990 31 E CA -2.025 54.365 56.400 -0.017 0.000 0.768 31 E CB 1.038 30.712 29.700 -0.043 0.000 1.270 31 E HN 0.286 nan 8.360 nan 0.000 0.423 32 P HA 0.225 nan 4.420 nan 0.000 0.280 32 P C -0.424 176.827 177.300 -0.080 0.000 1.244 32 P CA -0.152 62.913 63.100 -0.058 0.000 0.784 32 P CB 1.184 32.877 31.700 -0.012 0.000 0.913 33 I N 2.504 123.002 120.570 -0.120 0.000 2.410 33 I HA 0.212 4.383 4.170 0.002 0.000 0.286 33 I C 0.172 176.319 176.117 0.049 0.000 1.009 33 I CA -0.653 60.608 61.300 -0.064 0.000 1.111 33 I CB 1.688 39.580 38.000 -0.180 0.000 1.262 33 I HN 0.186 nan 8.210 nan 0.000 0.443 34 D N 5.436 125.875 120.400 0.066 0.000 2.325 34 D HA 0.158 4.799 4.640 0.002 0.000 0.251 34 D C 0.472 176.852 176.300 0.134 0.000 1.196 34 D CA -0.237 53.815 54.000 0.087 0.000 0.866 34 D CB 1.235 42.072 40.800 0.061 0.000 1.101 34 D HN 0.534 nan 8.370 nan 0.000 0.476 35 C N 3.294 122.694 119.300 0.166 0.000 2.626 35 C HA 0.533 4.995 4.460 0.002 0.000 0.266 35 C C 1.193 176.333 174.990 0.250 0.000 1.317 35 C CA 0.370 59.510 59.018 0.204 0.000 1.716 35 C CB -1.421 26.452 27.740 0.220 0.000 1.819 35 C HN 0.863 nan 8.230 nan 0.000 0.578 36 G N 0.320 109.211 108.800 0.153 0.000 2.663 36 G HA2 0.327 4.288 3.960 0.002 0.000 0.686 36 G HA3 0.327 4.288 3.960 0.002 0.000 0.686 36 G C -0.391 174.267 174.900 -0.403 0.000 1.288 36 G CA -0.522 44.600 45.100 0.038 0.000 0.836 36 G HN 0.850 nan 8.290 nan 0.000 0.584 37 A N -0.335 121.921 122.820 -0.939 0.000 2.462 37 A HA 0.620 4.942 4.320 0.002 0.000 0.243 37 A C 1.585 179.151 177.584 -0.030 0.000 1.076 37 A CA 0.516 52.172 52.037 -0.635 0.000 0.773 37 A CB 0.290 18.908 19.000 -0.637 0.000 1.010 37 A HN 1.339 nan 8.150 nan 0.000 0.493 38 L N 0.986 122.235 121.223 0.044 0.000 2.446 38 L HA 0.141 4.483 4.340 0.002 0.000 0.219 38 L C 1.285 178.248 176.870 0.156 0.000 1.116 38 L CA 0.561 55.487 54.840 0.144 0.000 0.844 38 L CB -0.395 41.730 42.059 0.111 0.000 0.970 38 L HN 0.917 nan 8.230 nan 0.000 0.457 39 R N -2.175 118.274 120.500 -0.085 0.000 2.817 39 R HA 0.231 4.572 4.340 0.002 0.000 0.268 39 R C -1.215 174.575 176.300 -0.849 0.000 1.027 39 R CA -0.855 55.032 56.100 -0.356 0.000 0.928 39 R CB 0.788 31.020 30.300 -0.114 0.000 1.228 39 R HN -0.200 nan 8.270 nan 0.000 0.469 40 Y N 1.763 121.415 120.300 -1.081 0.000 2.569 40 Y HA 0.146 4.692 4.550 -0.007 0.000 0.332 40 Y C -0.804 174.919 175.900 -0.295 0.000 1.120 40 Y CA 0.606 58.288 58.100 -0.696 0.000 1.416 40 Y CB 0.698 38.941 38.460 -0.361 0.000 1.210 40 Y HN 0.690 nan 8.280 nan 0.000 0.528 41 D N 5.274 125.253 120.400 -0.702 0.000 2.473 41 D HA 0.314 4.955 4.640 0.002 0.000 0.253 41 D C 0.477 176.336 176.300 -0.735 0.000 1.233 41 D CA 0.045 53.730 54.000 -0.525 0.000 0.908 41 D CB 1.351 42.019 40.800 -0.219 0.000 1.170 41 D HN 0.703 nan 8.370 nan 0.000 0.558 42 A N 3.583 125.881 122.820 -0.869 0.000 2.042 42 A HA -0.185 4.136 4.320 0.002 0.000 0.222 42 A C 1.290 178.338 177.584 -0.892 0.000 1.167 42 A CA 1.525 53.044 52.037 -0.864 0.000 0.649 42 A CB -0.049 18.783 19.000 -0.280 0.000 0.809 42 A HN 0.594 nan 8.150 nan 0.000 0.457 43 D N -0.183 119.946 120.400 -0.451 0.000 2.369 43 D HA 0.057 4.699 4.640 0.002 0.000 0.211 43 D C -0.071 176.200 176.300 -0.048 0.000 1.077 43 D CA 0.263 54.125 54.000 -0.230 0.000 0.842 43 D CB -0.152 40.573 40.800 -0.125 0.000 0.947 43 D HN 0.677 nan 8.370 nan 0.000 0.509 44 D N 0.658 121.083 120.400 0.041 0.000 2.361 44 D HA 0.049 4.691 4.640 0.002 0.000 0.239 44 D C -0.171 176.301 176.300 0.288 0.000 1.200 44 D CA 0.077 54.196 54.000 0.198 0.000 0.915 44 D CB 0.803 41.758 40.800 0.258 0.000 1.170 44 D HN -0.277 nan 8.370 nan 0.000 0.444 45 D N -0.019 120.499 120.400 0.197 0.000 2.408 45 D HA 0.083 4.724 4.640 0.002 0.000 0.243 45 D C 0.548 176.880 176.300 0.053 0.000 1.075 45 D CA -0.506 53.523 54.000 0.048 0.000 0.832 45 D CB 0.866 41.603 40.800 -0.105 0.000 1.162 45 D HN 0.555 nan 8.370 nan 0.000 0.515 46 Y N 1.933 122.319 120.300 0.143 0.000 2.207 46 Y HA -0.015 4.537 4.550 0.003 0.000 0.287 46 Y C -1.106 174.866 175.900 0.121 0.000 1.156 46 Y CA 0.756 58.973 58.100 0.194 0.000 1.182 46 Y CB -2.023 36.491 38.460 0.089 0.000 0.979 46 Y HN 0.266 nan 8.280 nan 0.000 0.521 47 P HA -0.257 nan 4.420 nan 0.000 0.215 47 P C 1.832 179.077 177.300 -0.092 0.000 1.157 47 P CA 2.784 65.803 63.100 -0.135 0.000 0.874 47 P CB -0.233 31.300 31.700 -0.277 0.000 0.790 48 A N -1.337 121.333 122.820 -0.250 0.000 1.908 48 A HA -0.215 4.107 4.320 0.002 0.000 0.218 48 A C 2.033 179.478 177.584 -0.233 0.000 1.181 48 A CA 1.721 53.571 52.037 -0.312 0.000 0.627 48 A CB -1.888 16.811 19.000 -0.503 0.000 0.818 48 A HN 0.148 nan 8.150 nan 0.000 0.445 49 F N -0.475 119.494 119.950 0.033 0.000 2.186 49 F HA -0.203 4.324 4.527 0.000 0.000 0.299 49 F C 2.651 178.486 175.800 0.059 0.000 1.090 49 F CA 1.037 59.069 58.000 0.054 0.000 1.307 49 F CB -0.677 38.367 39.000 0.073 0.000 1.019 49 F HN 0.245 nan 8.300 nan 0.000 0.489 50 C N 0.195 119.639 119.300 0.240 0.000 2.486 50 C HA -0.047 4.414 4.460 0.002 0.000 0.279 50 C C 2.730 177.777 174.990 0.095 0.000 1.302 50 C CA 0.241 59.359 59.018 0.166 0.000 1.720 50 C CB -1.004 26.848 27.740 0.188 0.000 2.030 50 C HN 0.414 nan 8.230 nan 0.000 0.490 51 I N 1.814 122.420 120.570 0.059 0.000 2.226 51 I HA -0.219 3.952 4.170 0.002 0.000 0.245 51 I C 2.779 178.898 176.117 0.004 0.000 1.100 51 I CA 1.623 62.934 61.300 0.017 0.000 1.374 51 I CB -0.546 37.447 38.000 -0.012 0.000 1.057 51 I HN 0.283 nan 8.210 nan 0.000 0.413 52 A N 0.765 123.595 122.820 0.016 0.000 1.877 52 A HA -0.192 4.129 4.320 0.002 0.000 0.216 52 A C 2.550 180.130 177.584 -0.007 0.000 1.186 52 A CA 2.033 54.075 52.037 0.008 0.000 0.620 52 A CB -0.957 18.073 19.000 0.049 0.000 0.822 52 A HN 0.428 nan 8.150 nan 0.000 0.443 53 A N -0.351 122.501 122.820 0.053 0.000 1.902 53 A HA 0.189 4.511 4.320 0.002 0.000 0.217 53 A C 2.505 180.083 177.584 -0.011 0.000 1.181 53 A CA 2.117 54.189 52.037 0.058 0.000 0.623 53 A CB -0.987 18.098 19.000 0.142 0.000 0.818 53 A HN 1.044 nan 8.150 nan 0.000 0.443 54 A N -1.077 121.748 122.820 0.008 0.000 1.898 54 A HA -0.050 4.271 4.320 0.002 0.000 0.216 54 A C 2.305 179.859 177.584 -0.051 0.000 1.181 54 A CA 2.211 54.247 52.037 -0.003 0.000 0.620 54 A CB -1.275 17.736 19.000 0.019 0.000 0.819 54 A HN 0.412 nan 8.150 nan 0.000 0.442 55 T N -0.154 114.362 114.554 -0.064 0.000 2.684 55 T HA -0.162 4.189 4.350 0.002 0.000 0.267 55 T C 2.058 176.664 174.700 -0.157 0.000 1.036 55 T CA 1.731 63.780 62.100 -0.084 0.000 1.148 55 T CB -0.250 68.578 68.868 -0.066 0.000 0.863 55 T HN 0.509 nan 8.240 nan 0.000 0.436 56 R N 0.368 120.703 120.500 -0.275 0.000 2.115 56 R HA -0.028 4.314 4.340 0.002 0.000 0.230 56 R C 2.739 178.687 176.300 -0.585 0.000 1.111 56 R CA 1.431 57.215 56.100 -0.527 0.000 0.976 56 R CB -0.504 29.271 30.300 -0.875 0.000 0.870 56 R HN 0.314 nan 8.270 nan 0.000 0.445 57 T N 0.568 114.888 114.554 -0.390 0.000 2.701 57 T HA -0.087 4.264 4.350 0.002 0.000 0.263 57 T C 1.971 176.651 174.700 -0.033 0.000 1.040 57 T CA 1.279 63.327 62.100 -0.087 0.000 1.147 57 T CB -0.148 68.762 68.868 0.071 0.000 0.865 57 T HN -0.018 nan 8.240 nan 0.000 0.426 58 V N 1.736 121.619 119.914 -0.051 0.000 2.407 58 V HA -0.141 3.981 4.120 0.002 0.000 0.248 58 V C 2.741 178.816 176.094 -0.031 0.000 1.055 58 V CA 1.650 63.932 62.300 -0.030 0.000 1.049 58 V CB -1.022 30.783 31.823 -0.030 0.000 0.662 58 V HN 0.534 nan 8.190 nan 0.000 0.455 59 A N -0.851 121.935 122.820 -0.058 0.000 2.167 59 A HA -0.049 4.273 4.320 0.002 0.000 0.214 59 A C 1.184 178.761 177.584 -0.011 0.000 1.151 59 A CA 0.983 52.996 52.037 -0.041 0.000 0.735 59 A CB -0.160 18.803 19.000 -0.062 0.000 0.802 59 A HN 0.495 nan 8.150 nan 0.000 0.467 60 D N 0.012 120.417 120.400 0.009 0.000 2.434 60 D HA 0.375 5.017 4.640 0.002 0.000 0.275 60 D C -3.046 173.305 176.300 0.084 0.000 1.172 60 D CA -2.336 51.712 54.000 0.079 0.000 0.916 60 D CB 0.860 41.775 40.800 0.191 0.000 1.041 60 D HN 0.029 nan 8.370 nan 0.000 0.501 61 P HA 0.301 nan 4.420 nan 0.000 0.268 61 P C 0.944 178.272 177.300 0.047 0.000 1.205 61 P CA 0.292 63.415 63.100 0.039 0.000 0.771 61 P CB 1.106 32.821 31.700 0.026 0.000 0.858 62 G N 1.172 109.993 108.800 0.036 0.000 2.241 62 G HA2 -0.244 3.717 3.960 0.002 0.000 0.244 62 G HA3 -0.244 3.717 3.960 0.002 0.000 0.244 62 G C 0.457 175.376 174.900 0.031 0.000 0.998 62 G CA 0.297 45.415 45.100 0.031 0.000 0.621 62 G HN 0.829 nan 8.290 nan 0.000 0.519 63 S N 0.179 115.921 115.700 0.071 0.000 2.624 63 S HA 0.800 5.271 4.470 0.002 0.000 0.263 63 S C 0.249 174.899 174.600 0.084 0.000 1.287 63 S CA -0.171 58.089 58.200 0.101 0.000 0.990 63 S CB 1.715 65.071 63.200 0.260 0.000 0.950 63 S HN 0.823 nan 8.310 nan 0.000 0.561 64 L N 0.054 121.331 121.223 0.090 0.000 2.283 64 L HA 0.851 5.192 4.340 0.002 0.000 0.259 64 L C 0.448 177.474 176.870 0.260 0.000 1.027 64 L CA -0.942 53.978 54.840 0.133 0.000 0.828 64 L CB 2.231 44.262 42.059 -0.047 0.000 1.380 64 L HN 0.935 nan 8.230 nan 0.000 0.425 65 G N 0.366 109.370 108.800 0.341 0.000 2.612 65 G HA2 0.801 4.762 3.960 0.002 0.000 0.298 65 G HA3 0.801 4.762 3.960 0.002 0.000 0.298 65 G C -1.546 173.466 174.900 0.186 0.000 1.336 65 G CA -0.406 44.856 45.100 0.270 0.000 0.953 65 G HN 0.382 nan 8.290 nan 0.000 0.482 66 I N 0.880 121.510 120.570 0.101 0.000 2.534 66 I HA 0.439 4.611 4.170 0.002 0.000 0.288 66 I C -0.355 175.765 176.117 0.006 0.000 1.077 66 I CA -1.214 60.071 61.300 -0.025 0.000 1.051 66 I CB 2.273 40.252 38.000 -0.034 0.000 1.234 66 I HN 0.425 nan 8.210 nan 0.000 0.425 67 V N 5.133 125.033 119.914 -0.023 0.000 2.604 67 V HA 0.685 4.806 4.120 0.002 0.000 0.305 67 V C -0.935 175.148 176.094 -0.018 0.000 1.043 67 V CA -0.592 61.714 62.300 0.010 0.000 0.888 67 V CB 2.201 34.047 31.823 0.039 0.000 0.995 67 V HN 0.477 nan 8.190 nan 0.000 0.429 68 L N 4.013 125.231 121.223 -0.008 0.000 2.408 68 L HA 0.987 5.328 4.340 0.002 0.000 0.268 68 L C 0.428 177.274 176.870 -0.040 0.000 0.986 68 L CA 0.133 54.958 54.840 -0.025 0.000 0.820 68 L CB 1.438 43.485 42.059 -0.020 0.000 1.303 68 L HN 1.076 nan 8.230 nan 0.000 0.411 69 G N 0.401 109.161 108.800 -0.067 0.000 2.947 69 G HA2 0.501 4.463 3.960 0.002 0.000 0.293 69 G HA3 0.501 4.463 3.960 0.002 0.000 0.293 69 G C 0.492 175.343 174.900 -0.082 0.000 1.243 69 G CA 0.210 45.245 45.100 -0.109 0.000 0.802 69 G HN 0.639 nan 8.290 nan 0.000 0.560 70 G N 0.099 108.842 108.800 -0.095 0.000 2.484 70 G HA2 -0.041 3.920 3.960 0.002 0.000 0.215 70 G HA3 -0.041 3.920 3.960 0.002 0.000 0.215 70 G C 2.030 176.892 174.900 -0.064 0.000 1.219 70 G CA 2.728 47.794 45.100 -0.057 0.000 0.791 70 G HN 1.404 nan 8.290 nan 0.000 0.550 71 S N -1.099 114.550 115.700 -0.084 0.000 2.486 71 S HA 0.372 4.843 4.470 0.002 0.000 0.220 71 S C 1.966 176.530 174.600 -0.059 0.000 1.011 71 S CA 1.026 59.178 58.200 -0.080 0.000 0.921 71 S CB 0.252 63.398 63.200 -0.090 0.000 0.785 71 S HN 1.706 nan 8.310 nan 0.000 0.517 72 G N 1.819 110.566 108.800 -0.088 0.000 2.195 72 G HA2 -0.299 3.662 3.960 0.002 0.000 0.246 72 G HA3 -0.299 3.662 3.960 0.002 0.000 0.246 72 G C 0.918 175.754 174.900 -0.107 0.000 0.984 72 G CA 0.364 45.416 45.100 -0.080 0.000 0.633 72 G HN 0.446 nan 8.290 nan 0.000 0.525 73 N N 0.984 119.610 118.700 -0.123 0.000 2.171 73 N HA -0.046 4.696 4.740 0.002 0.000 0.184 73 N C 2.416 177.829 175.510 -0.162 0.000 1.021 73 N CA 1.742 54.726 53.050 -0.110 0.000 0.854 73 N CB -0.755 37.681 38.487 -0.086 0.000 0.994 73 N HN 0.529 nan 8.380 nan 0.000 0.426 74 G N 0.984 109.590 108.800 -0.324 0.000 2.450 74 G HA2 -0.236 3.725 3.960 0.002 0.000 0.220 74 G HA3 -0.236 3.725 3.960 0.002 0.000 0.220 74 G C 1.501 176.177 174.900 -0.373 0.000 1.130 74 G CA 0.874 45.647 45.100 -0.544 0.000 0.760 74 G HN 0.304 nan 8.290 nan 0.000 0.557 75 E N 0.409 120.420 120.200 -0.315 0.000 2.076 75 E HA -0.040 4.311 4.350 0.002 0.000 0.190 75 E C 2.637 179.238 176.600 0.003 0.000 0.979 75 E CA 1.387 57.744 56.400 -0.072 0.000 0.807 75 E CB -0.317 29.345 29.700 -0.063 0.000 0.761 75 E HN 0.680 nan 8.360 nan 0.000 0.454 76 Q N 0.648 120.431 119.800 -0.029 0.000 2.119 76 Q HA -0.089 4.252 4.340 0.002 0.000 0.201 76 Q C 1.934 177.947 176.000 0.022 0.000 0.972 76 Q CA 1.433 57.234 55.803 -0.004 0.000 0.847 76 Q CB -0.633 28.096 28.738 -0.014 0.000 0.903 76 Q HN 0.291 nan 8.270 nan 0.000 0.433 77 I N 1.194 121.778 120.570 0.022 0.000 2.163 77 I HA -0.298 3.873 4.170 0.002 0.000 0.243 77 I C 2.486 178.652 176.117 0.082 0.000 1.085 77 I CA 1.328 62.658 61.300 0.052 0.000 1.347 77 I CB -0.572 37.462 38.000 0.056 0.000 1.044 77 I HN 0.426 nan 8.210 nan 0.000 0.408 78 A N 0.506 123.401 122.820 0.125 0.000 1.898 78 A HA -0.129 4.192 4.320 0.002 0.000 0.216 78 A C 2.518 180.153 177.584 0.086 0.000 1.181 78 A CA 1.768 53.886 52.037 0.134 0.000 0.620 78 A CB -0.859 18.278 19.000 0.228 0.000 0.819 78 A HN 0.434 nan 8.150 nan 0.000 0.442 79 A N 0.127 122.992 122.820 0.076 0.000 1.933 79 A HA -0.168 4.154 4.320 0.002 0.000 0.218 79 A C 1.838 179.448 177.584 0.042 0.000 1.175 79 A CA 1.586 53.655 52.037 0.053 0.000 0.628 79 A CB -0.584 18.443 19.000 0.046 0.000 0.814 79 A HN 0.523 nan 8.150 nan 0.000 0.444 80 N N -0.090 118.637 118.700 0.045 0.000 2.520 80 N HA -0.078 4.664 4.740 0.002 0.000 0.185 80 N C 1.085 176.628 175.510 0.054 0.000 1.068 80 N CA 0.707 53.784 53.050 0.045 0.000 0.911 80 N CB -0.056 38.458 38.487 0.045 0.000 0.961 80 N HN 0.322 nan 8.380 nan 0.000 0.446 81 K N 0.421 120.854 120.400 0.055 0.000 2.366 81 K HA 0.104 4.425 4.320 0.002 0.000 0.198 81 K C 0.288 176.914 176.600 0.043 0.000 1.044 81 K CA -0.004 56.316 56.287 0.055 0.000 0.973 81 K CB -0.122 32.406 32.500 0.046 0.000 0.767 81 K HN -0.029 nan 8.250 nan 0.000 0.475 82 V N 4.403 124.336 119.914 0.032 0.000 2.479 82 V HA 0.045 4.166 4.120 0.002 0.000 0.281 82 V C -2.238 173.867 176.094 0.019 0.000 1.031 82 V CA -1.478 60.832 62.300 0.018 0.000 1.038 82 V CB 0.444 32.272 31.823 0.007 0.000 0.981 82 V HN 0.031 nan 8.190 nan 0.000 0.478 83 P HA 0.188 nan 4.420 nan 0.000 0.263 83 P C 0.968 178.267 177.300 -0.002 0.000 1.195 83 P CA 1.401 64.508 63.100 0.012 0.000 0.762 83 P CB 0.503 32.209 31.700 0.009 0.000 0.799 84 G N 2.163 110.960 108.800 -0.005 0.000 2.225 84 G HA2 -0.198 3.764 3.960 0.002 0.000 0.254 84 G HA3 -0.198 3.764 3.960 0.002 0.000 0.254 84 G C 0.403 175.294 174.900 -0.015 0.000 0.988 84 G CA -0.006 45.086 45.100 -0.014 0.000 0.625 84 G HN 0.853 nan 8.290 nan 0.000 0.527 85 A N 0.227 123.045 122.820 -0.003 0.000 2.363 85 A HA 0.796 5.118 4.320 0.002 0.000 0.270 85 A C 0.519 178.105 177.584 0.003 0.000 1.121 85 A CA 0.002 52.040 52.037 0.002 0.000 0.800 85 A CB 0.423 19.430 19.000 0.012 0.000 1.052 85 A HN 0.475 nan 8.150 nan 0.000 0.493 86 R N 1.222 121.720 120.500 -0.002 0.000 2.435 86 R HA 0.406 4.748 4.340 0.002 0.000 0.308 86 R C -1.585 174.722 176.300 0.011 0.000 0.975 86 R CA -0.225 55.874 56.100 -0.003 0.000 0.867 86 R CB 1.594 31.874 30.300 -0.032 0.000 1.171 86 R HN 0.657 nan 8.270 nan 0.000 0.470 87 C N 3.690 122.998 119.300 0.012 0.000 2.293 87 C HA 0.697 5.159 4.460 0.002 0.000 0.323 87 C C 0.552 175.539 174.990 -0.005 0.000 1.240 87 C CA -0.304 58.715 59.018 0.003 0.000 1.497 87 C CB -0.196 27.547 27.740 0.004 0.000 2.171 87 C HN 0.921 nan 8.230 nan 0.000 0.465 88 A N 4.823 127.632 122.820 -0.019 0.000 2.304 88 A HA 0.653 4.975 4.320 0.002 0.000 0.271 88 A C -0.613 176.954 177.584 -0.029 0.000 1.091 88 A CA -0.465 51.563 52.037 -0.014 0.000 0.812 88 A CB 0.407 19.397 19.000 -0.015 0.000 1.056 88 A HN 0.965 nan 8.150 nan 0.000 0.489 89 L N 1.531 122.767 121.223 0.022 0.000 2.264 89 L HA 0.594 4.935 4.340 0.002 0.000 0.289 89 L C 0.347 177.269 176.870 0.085 0.000 1.044 89 L CA 0.248 55.122 54.840 0.056 0.000 0.807 89 L CB 0.889 43.012 42.059 0.107 0.000 1.192 89 L HN 0.706 nan 8.230 nan 0.000 0.425 90 A N 6.594 129.415 122.820 0.002 0.000 2.253 90 A HA 0.457 4.778 4.320 0.002 0.000 0.316 90 A C 0.028 177.634 177.584 0.036 0.000 1.327 90 A CA -0.597 51.394 52.037 -0.077 0.000 0.917 90 A CB 0.027 18.914 19.000 -0.189 0.000 1.162 90 A HN 0.948 nan 8.150 nan 0.000 0.535 91 W N 2.451 123.731 121.300 -0.034 0.000 2.702 91 W HA 0.406 5.072 4.660 0.009 0.000 0.369 91 W C -0.214 176.291 176.519 -0.024 0.000 0.987 91 W CA 0.285 57.660 57.345 0.050 0.000 1.702 91 W CB -0.982 28.560 29.460 0.138 0.000 1.138 91 W HN 0.887 nan 8.180 nan 0.000 0.552 92 S N -1.467 113.971 115.700 -0.437 0.000 2.611 92 S HA 0.335 4.807 4.470 0.002 0.000 0.268 92 S C 0.118 174.508 174.600 -0.350 0.000 1.156 92 S CA -0.389 57.559 58.200 -0.419 0.000 0.817 92 S CB 2.248 65.037 63.200 -0.685 0.000 1.122 92 S HN -0.202 nan 8.310 nan 0.000 0.466 93 V N 1.604 121.374 119.914 -0.241 0.000 2.343 93 V HA -0.194 3.927 4.120 0.002 0.000 0.247 93 V C 2.922 178.906 176.094 -0.183 0.000 1.051 93 V CA 2.553 64.752 62.300 -0.169 0.000 1.036 93 V CB -0.998 30.759 31.823 -0.110 0.000 0.654 93 V HN 0.980 nan 8.190 nan 0.000 0.451 94 Q N 0.182 119.844 119.800 -0.231 0.000 2.061 94 Q HA -0.254 4.088 4.340 0.002 0.000 0.204 94 Q C 2.311 178.153 176.000 -0.262 0.000 0.984 94 Q CA 2.712 58.379 55.803 -0.226 0.000 0.846 94 Q CB -0.236 28.355 28.738 -0.245 0.000 0.902 94 Q HN 0.829 nan 8.270 nan 0.000 0.421 95 T N -1.944 112.370 114.554 -0.399 0.000 2.904 95 T HA 0.051 4.402 4.350 0.002 0.000 0.267 95 T C 1.881 176.453 174.700 -0.213 0.000 1.059 95 T CA 0.927 62.808 62.100 -0.365 0.000 1.137 95 T CB -0.422 68.080 68.868 -0.611 0.000 0.879 95 T HN 0.360 nan 8.240 nan 0.000 0.467 96 A N 2.083 124.789 122.820 -0.189 0.000 1.877 96 A HA 0.297 4.618 4.320 0.002 0.000 0.216 96 A C 2.836 180.436 177.584 0.027 0.000 1.186 96 A CA 1.944 53.949 52.037 -0.053 0.000 0.620 96 A CB -1.454 17.525 19.000 -0.036 0.000 0.822 96 A HN 0.722 nan 8.150 nan 0.000 0.443 97 A N -0.277 122.523 122.820 -0.034 0.000 1.877 97 A HA -0.053 4.268 4.320 0.002 0.000 0.216 97 A C 2.176 179.744 177.584 -0.027 0.000 1.186 97 A CA 1.554 53.580 52.037 -0.019 0.000 0.620 97 A CB -0.683 18.289 19.000 -0.047 0.000 0.822 97 A HN 0.467 nan 8.150 nan 0.000 0.443 98 L N -0.740 120.421 121.223 -0.103 0.000 2.131 98 L HA -0.182 4.160 4.340 0.002 0.000 0.210 98 L C 3.069 179.889 176.870 -0.084 0.000 1.092 98 L CA 0.861 55.590 54.840 -0.185 0.000 0.759 98 L CB -0.535 41.340 42.059 -0.306 0.000 0.903 98 L HN 0.453 nan 8.230 nan 0.000 0.435 99 A N -0.007 122.797 122.820 -0.027 0.000 1.908 99 A HA -0.197 4.124 4.320 0.002 0.000 0.218 99 A C 2.411 180.046 177.584 0.085 0.000 1.181 99 A CA 1.416 53.473 52.037 0.033 0.000 0.627 99 A CB -0.341 18.690 19.000 0.051 0.000 0.818 99 A HN 0.254 nan 8.150 nan 0.000 0.445 100 R N -0.536 120.036 120.500 0.120 0.000 2.057 100 R HA -0.078 4.263 4.340 0.002 0.000 0.229 100 R C 2.176 178.613 176.300 0.228 0.000 1.136 100 R CA 1.448 57.624 56.100 0.127 0.000 0.952 100 R CB -1.006 29.340 30.300 0.077 0.000 0.848 100 R HN 0.806 nan 8.270 nan 0.000 0.430 101 E N 0.039 120.355 120.200 0.194 0.000 2.051 101 E HA -0.185 4.166 4.350 0.002 0.000 0.192 101 E C 1.756 178.548 176.600 0.320 0.000 0.991 101 E CA 1.244 57.800 56.400 0.261 0.000 0.799 101 E CB 0.093 29.911 29.700 0.196 0.000 0.748 101 E HN 0.543 nan 8.360 nan 0.000 0.449 102 H N -1.422 117.598 119.070 -0.083 0.000 2.439 102 H HA 0.129 4.687 4.556 0.003 0.000 0.299 102 H C 1.162 176.382 175.328 -0.179 0.000 1.033 102 H CA 0.721 56.459 56.048 -0.517 0.000 1.348 102 H CB 0.312 29.819 29.762 -0.424 0.000 1.449 102 H HN 0.153 nan 8.280 nan 0.000 0.544 103 N N 0.776 119.519 118.700 0.073 0.000 2.280 103 N HA -0.067 4.674 4.740 0.002 0.000 0.192 103 N C 0.091 175.498 175.510 -0.172 0.000 1.109 103 N CA -0.133 52.912 53.050 -0.009 0.000 0.855 103 N CB 0.369 38.862 38.487 0.010 0.000 0.974 103 N HN 0.138 nan 8.380 nan 0.000 0.482 104 N N 1.216 119.762 118.700 -0.258 0.000 2.708 104 N HA -0.234 4.507 4.740 0.002 0.000 0.251 104 N C -0.802 174.546 175.510 -0.270 0.000 1.017 104 N CA 0.513 53.235 53.050 -0.547 0.000 0.742 104 N CB -1.094 36.468 38.487 -1.540 0.000 0.943 104 N HN 0.361 nan 8.380 nan 0.000 0.539 105 A N 0.503 123.280 122.820 -0.071 0.000 2.491 105 A HA 0.161 4.483 4.320 0.002 0.000 0.261 105 A C 1.206 178.852 177.584 0.104 0.000 1.101 105 A CA 0.085 52.135 52.037 0.021 0.000 0.772 105 A CB 0.275 19.322 19.000 0.078 0.000 1.043 105 A HN 0.540 nan 8.150 nan 0.000 0.501 106 Q N 1.482 121.321 119.800 0.066 0.000 2.378 106 Q HA 0.227 4.568 4.340 0.002 0.000 0.205 106 Q C -0.489 175.690 176.000 0.299 0.000 0.954 106 Q CA 0.876 56.750 55.803 0.120 0.000 0.901 106 Q CB -0.165 28.604 28.738 0.051 0.000 0.981 106 Q HN 0.697 nan 8.270 nan 0.000 0.483 107 L N 0.119 121.481 121.223 0.231 0.000 2.371 107 L HA 0.558 4.899 4.340 0.002 0.000 0.262 107 L C -0.753 176.042 176.870 -0.124 0.000 1.006 107 L CA -1.051 53.867 54.840 0.130 0.000 0.818 107 L CB 2.037 44.132 42.059 0.059 0.000 1.354 107 L HN 0.034 nan 8.230 nan 0.000 0.415 108 I N -1.552 118.731 120.570 -0.479 0.000 2.689 108 I HA 0.919 5.090 4.170 0.002 0.000 0.299 108 I C 0.149 176.104 176.117 -0.270 0.000 1.059 108 I CA -0.754 60.271 61.300 -0.459 0.000 1.055 108 I CB 2.057 39.598 38.000 -0.764 0.000 1.243 108 I HN 0.540 nan 8.210 nan 0.000 0.425 109 G N 5.189 113.896 108.800 -0.156 0.000 2.377 109 G HA2 0.720 4.681 3.960 0.002 0.000 0.299 109 G HA3 0.720 4.681 3.960 0.002 0.000 0.299 109 G C -0.769 174.086 174.900 -0.076 0.000 1.150 109 G CA -0.654 44.391 45.100 -0.092 0.000 0.847 109 G HN 0.614 nan 8.290 nan 0.000 0.501 110 I N 0.859 121.400 120.570 -0.047 0.000 2.545 110 I HA 0.413 4.584 4.170 0.002 0.000 0.292 110 I C 0.609 176.755 176.117 0.049 0.000 1.040 110 I CA -1.070 60.240 61.300 0.016 0.000 1.068 110 I CB 2.544 40.534 38.000 -0.017 0.000 1.251 110 I HN 0.563 nan 8.210 nan 0.000 0.424 111 G N 2.830 111.699 108.800 0.115 0.000 2.338 111 G HA2 0.367 4.328 3.960 0.002 0.000 0.295 111 G HA3 0.367 4.328 3.960 0.002 0.000 0.295 111 G C 0.893 175.827 174.900 0.056 0.000 1.132 111 G CA -0.261 44.862 45.100 0.039 0.000 0.922 111 G HN 0.942 nan 8.290 nan 0.000 0.427 112 G N 1.930 110.743 108.800 0.022 0.000 2.509 112 G HA2 -0.130 3.831 3.960 0.002 0.000 0.218 112 G HA3 -0.130 3.831 3.960 0.002 0.000 0.218 112 G C 1.497 176.401 174.900 0.005 0.000 1.124 112 G CA 0.057 45.173 45.100 0.027 0.000 0.776 112 G HN 0.603 nan 8.290 nan 0.000 0.547 113 R N -0.598 119.886 120.500 -0.028 0.000 2.359 113 R HA 0.310 4.652 4.340 0.002 0.000 0.231 113 R C 1.414 177.647 176.300 -0.110 0.000 0.913 113 R CA -0.077 55.996 56.100 -0.045 0.000 1.075 113 R CB 0.204 30.485 30.300 -0.032 0.000 1.087 113 R HN 0.249 nan 8.270 nan 0.000 0.515 114 M N -0.671 118.804 119.600 -0.208 0.000 2.379 114 M HA 0.189 4.671 4.480 0.002 0.000 0.265 114 M C -0.027 175.910 176.300 -0.604 0.000 1.095 114 M CA 0.756 55.782 55.300 -0.457 0.000 1.075 114 M CB 0.371 32.570 32.600 -0.669 0.000 1.443 114 M HN 0.012 nan 8.290 nan 0.000 0.519 115 H N -0.256 118.821 119.070 0.011 0.000 2.865 115 H HA 0.382 4.946 4.556 0.013 0.000 0.372 115 H C -0.051 175.277 175.328 -0.001 0.000 1.173 115 H CA -0.609 55.446 56.048 0.012 0.000 1.147 115 H CB 1.149 30.919 29.762 0.013 0.000 1.805 115 H HN 0.035 nan 8.280 nan 0.000 0.553 116 T N -1.750 112.877 114.554 0.122 0.000 2.813 116 T HA 0.120 4.471 4.350 0.002 0.000 0.297 116 T C 1.618 176.346 174.700 0.047 0.000 1.036 116 T CA -0.526 61.609 62.100 0.059 0.000 1.044 116 T CB 0.463 69.353 68.868 0.036 0.000 0.993 116 T HN 0.255 nan 8.240 nan 0.000 0.535 117 V N 1.981 121.901 119.914 0.010 0.000 2.295 117 V HA -0.147 3.974 4.120 0.002 0.000 0.246 117 V C 3.171 179.232 176.094 -0.054 0.000 1.049 117 V CA 2.277 64.564 62.300 -0.022 0.000 1.024 117 V CB -1.811 29.993 31.823 -0.032 0.000 0.648 117 V HN 1.095 nan 8.190 nan 0.000 0.447 118 A N -0.204 122.590 122.820 -0.044 0.000 1.892 118 A HA -0.310 4.011 4.320 0.002 0.000 0.218 118 A C 2.181 179.726 177.584 -0.064 0.000 1.188 118 A CA 2.283 54.285 52.037 -0.058 0.000 0.631 118 A CB -0.568 18.414 19.000 -0.031 0.000 0.822 118 A HN 0.656 nan 8.150 nan 0.000 0.447 119 E N -0.492 119.688 120.200 -0.033 0.000 2.077 119 E HA -0.073 4.279 4.350 0.002 0.000 0.193 119 E C 2.345 178.867 176.600 -0.129 0.000 0.989 119 E CA 0.916 57.286 56.400 -0.050 0.000 0.800 119 E CB -0.289 29.428 29.700 0.028 0.000 0.746 119 E HN 0.638 nan 8.360 nan 0.000 0.452 120 A N 1.241 123.999 122.820 -0.104 0.000 1.873 120 A HA -0.149 4.172 4.320 0.002 0.000 0.215 120 A C 2.199 179.696 177.584 -0.144 0.000 1.186 120 A CA 1.025 52.979 52.037 -0.139 0.000 0.616 120 A CB -0.649 18.321 19.000 -0.050 0.000 0.823 120 A HN 0.126 nan 8.150 nan 0.000 0.442 121 L N -0.777 120.343 121.223 -0.172 0.000 2.083 121 L HA -0.197 4.145 4.340 0.002 0.000 0.209 121 L C 3.083 179.857 176.870 -0.160 0.000 1.083 121 L CA 1.018 55.696 54.840 -0.269 0.000 0.752 121 L CB -0.691 41.045 42.059 -0.538 0.000 0.899 121 L HN 0.457 nan 8.230 nan 0.000 0.433 122 A N 0.543 123.290 122.820 -0.121 0.000 1.902 122 A HA -0.187 4.134 4.320 0.002 0.000 0.217 122 A C 2.216 179.761 177.584 -0.065 0.000 1.181 122 A CA 1.526 53.522 52.037 -0.069 0.000 0.623 122 A CB -0.610 18.349 19.000 -0.069 0.000 0.818 122 A HN 0.338 nan 8.150 nan 0.000 0.443 123 I N -0.533 119.969 120.570 -0.113 0.000 2.179 123 I HA -0.225 3.946 4.170 0.002 0.000 0.242 123 I C 2.362 178.460 176.117 -0.032 0.000 1.088 123 I CA 1.197 62.424 61.300 -0.120 0.000 1.357 123 I CB -0.324 37.542 38.000 -0.223 0.000 1.051 123 I HN 0.159 nan 8.210 nan 0.000 0.409 124 V N 0.785 120.689 119.914 -0.016 0.000 2.332 124 V HA -0.310 3.812 4.120 0.002 0.000 0.248 124 V C 2.072 178.238 176.094 0.121 0.000 1.055 124 V CA 2.045 64.392 62.300 0.077 0.000 1.038 124 V CB -0.695 31.173 31.823 0.075 0.000 0.651 124 V HN 0.408 nan 8.190 nan 0.000 0.450 125 D N 0.446 120.905 120.400 0.098 0.000 2.097 125 D HA -0.134 4.508 4.640 0.002 0.000 0.195 125 D C 2.243 178.577 176.300 0.056 0.000 0.989 125 D CA 1.704 55.764 54.000 0.100 0.000 0.827 125 D CB -0.434 40.437 40.800 0.118 0.000 0.966 125 D HN 0.439 nan 8.370 nan 0.000 0.456 126 A N 0.444 123.292 122.820 0.047 0.000 1.902 126 A HA -0.187 4.134 4.320 0.002 0.000 0.217 126 A C 2.121 179.745 177.584 0.067 0.000 1.181 126 A CA 1.152 53.209 52.037 0.033 0.000 0.623 126 A CB -1.006 17.995 19.000 0.002 0.000 0.818 126 A HN 0.257 nan 8.150 nan 0.000 0.443 127 F N 1.208 121.121 119.950 -0.061 0.000 2.134 127 F HA -0.160 4.371 4.527 0.006 0.000 0.299 127 F C 2.184 177.948 175.800 -0.061 0.000 1.097 127 F CA 2.100 60.065 58.000 -0.060 0.000 1.264 127 F CB -0.291 38.670 39.000 -0.066 0.000 1.001 127 F HN 0.127 nan 8.300 nan 0.000 0.479 128 V N -1.923 117.861 119.914 -0.215 0.000 3.306 128 V HA 0.007 4.129 4.120 0.002 0.000 0.264 128 V C 1.647 177.611 176.094 -0.216 0.000 1.149 128 V CA 1.710 63.784 62.300 -0.375 0.000 1.143 128 V CB -1.382 30.154 31.823 -0.479 0.000 0.767 128 V HN 0.534 nan 8.190 nan 0.000 0.476 129 T N -3.694 110.796 114.554 -0.106 0.000 2.971 129 T HA 0.155 4.507 4.350 0.002 0.000 0.252 129 T C 0.828 175.509 174.700 -0.033 0.000 1.022 129 T CA 0.500 62.579 62.100 -0.035 0.000 0.980 129 T CB -0.285 68.591 68.868 0.013 0.000 1.044 129 T HN 0.424 nan 8.240 nan 0.000 0.501 130 T N 5.463 119.990 114.554 -0.045 0.000 2.779 130 T HA 0.427 4.779 4.350 0.002 0.000 0.296 130 T C -2.574 172.127 174.700 0.001 0.000 0.938 130 T CA -0.944 61.149 62.100 -0.011 0.000 1.119 130 T CB 1.004 69.876 68.868 0.007 0.000 0.891 130 T HN 0.258 nan 8.240 nan 0.000 0.526 131 P HA 0.070 nan 4.420 nan 0.000 0.277 131 P C -0.065 177.329 177.300 0.158 0.000 1.240 131 P CA -0.922 62.220 63.100 0.070 0.000 0.798 131 P CB 0.636 32.361 31.700 0.042 0.000 0.979 132 W N 3.186 124.475 121.300 -0.018 0.000 2.347 132 W HA -0.054 4.608 4.660 0.003 0.000 0.333 132 W C 0.827 177.361 176.519 0.025 0.000 1.383 132 W CA 0.119 57.466 57.345 0.004 0.000 1.283 132 W CB 0.470 29.931 29.460 0.001 0.000 1.253 132 W HN 0.505 nan 8.180 nan 0.000 0.563 133 S N 4.193 119.727 115.700 -0.278 0.000 2.428 133 S HA -0.179 4.292 4.470 0.002 0.000 0.230 133 S C 1.015 175.150 174.600 -0.774 0.000 1.014 133 S CA 1.300 59.253 58.200 -0.413 0.000 0.957 133 S CB -0.189 62.908 63.200 -0.172 0.000 0.784 133 S HN 0.736 nan 8.310 nan 0.000 0.499 134 K N 0.139 119.493 120.400 -1.743 0.000 3.274 134 K HA -0.174 4.147 4.320 0.002 0.000 0.300 134 K C 0.303 176.550 176.600 -0.589 0.000 1.230 134 K CA 0.402 55.932 56.287 -1.262 0.000 0.884 134 K CB -2.717 29.402 32.500 -0.635 0.000 1.242 134 K HN 0.657 nan 8.250 nan 0.000 0.467 135 A N 1.469 124.000 122.820 -0.482 0.000 2.498 135 A HA 0.025 4.347 4.320 0.002 0.000 0.239 135 A C 1.502 178.968 177.584 -0.196 0.000 1.068 135 A CA 0.516 52.389 52.037 -0.273 0.000 0.766 135 A CB 0.589 19.419 19.000 -0.283 0.000 1.003 135 A HN 0.404 nan 8.150 nan 0.000 0.497 136 Q N 1.364 121.069 119.800 -0.158 0.000 2.077 136 Q HA -0.274 4.067 4.340 0.002 0.000 0.206 136 Q C 2.125 178.080 176.000 -0.076 0.000 0.989 136 Q CA 2.482 58.233 55.803 -0.087 0.000 0.853 136 Q CB -0.164 28.525 28.738 -0.082 0.000 0.907 136 Q HN 0.886 nan 8.270 nan 0.000 0.418 137 R N -1.245 119.145 120.500 -0.183 0.000 2.115 137 R HA -0.150 4.192 4.340 0.002 0.000 0.230 137 R C 1.806 178.075 176.300 -0.053 0.000 1.111 137 R CA 1.524 57.529 56.100 -0.158 0.000 0.976 137 R CB -0.644 29.511 30.300 -0.242 0.000 0.870 137 R HN 0.406 nan 8.270 nan 0.000 0.445 138 H N 0.604 119.707 119.070 0.054 0.000 2.363 138 H HA -0.060 4.498 4.556 0.003 0.000 0.301 138 H C 1.998 177.494 175.328 0.279 0.000 1.074 138 H CA 1.667 57.824 56.048 0.182 0.000 1.354 138 H CB -0.225 29.716 29.762 0.298 0.000 1.397 138 H HN 0.259 nan 8.280 nan 0.000 0.516 139 Q N 1.362 121.407 119.800 0.409 0.000 2.124 139 Q HA -0.102 4.239 4.340 0.002 0.000 0.202 139 Q C 2.482 178.588 176.000 0.176 0.000 0.977 139 Q CA 1.341 57.346 55.803 0.337 0.000 0.850 139 Q CB -0.050 28.861 28.738 0.288 0.000 0.901 139 Q HN 0.337 nan 8.270 nan 0.000 0.429 140 R N -0.454 120.119 120.500 0.121 0.000 2.073 140 R HA -0.113 4.228 4.340 0.002 0.000 0.234 140 R C 2.168 178.516 176.300 0.079 0.000 1.134 140 R CA 1.601 57.746 56.100 0.075 0.000 0.952 140 R CB -0.056 30.269 30.300 0.040 0.000 0.850 140 R HN 0.182 nan 8.270 nan 0.000 0.433 141 R N 0.142 120.702 120.500 0.099 0.000 2.081 141 R HA -0.074 4.268 4.340 0.002 0.000 0.235 141 R C 2.365 178.714 176.300 0.081 0.000 1.131 141 R CA 1.793 57.948 56.100 0.091 0.000 0.960 141 R CB -0.390 29.981 30.300 0.119 0.000 0.856 141 R HN 0.292 nan 8.270 nan 0.000 0.436 142 I N 1.000 121.627 120.570 0.094 0.000 2.226 142 I HA -0.281 3.891 4.170 0.002 0.000 0.245 142 I C 1.440 177.580 176.117 0.039 0.000 1.100 142 I CA 1.266 62.593 61.300 0.045 0.000 1.374 142 I CB -0.323 37.679 38.000 0.004 0.000 1.057 142 I HN 0.126 nan 8.210 nan 0.000 0.413 143 D N 0.973 121.406 120.400 0.055 0.000 2.117 143 D HA -0.131 4.510 4.640 0.002 0.000 0.197 143 D C 2.228 178.553 176.300 0.041 0.000 0.987 143 D CA 1.298 55.325 54.000 0.044 0.000 0.829 143 D CB -0.229 40.601 40.800 0.050 0.000 0.961 143 D HN 0.331 nan 8.370 nan 0.000 0.460 144 I N 0.276 120.874 120.570 0.047 0.000 2.163 144 I HA -0.247 3.924 4.170 0.002 0.000 0.243 144 I C 2.298 178.453 176.117 0.063 0.000 1.085 144 I CA 0.579 61.907 61.300 0.048 0.000 1.347 144 I CB -0.152 37.873 38.000 0.041 0.000 1.044 144 I HN 0.016 nan 8.210 nan 0.000 0.408 145 L N 1.105 122.364 121.223 0.059 0.000 2.046 145 L HA -0.137 4.205 4.340 0.002 0.000 0.208 145 L C 2.559 179.475 176.870 0.077 0.000 1.077 145 L CA 2.084 56.972 54.840 0.080 0.000 0.747 145 L CB -0.874 41.217 42.059 0.054 0.000 0.896 145 L HN 0.203 nan 8.230 nan 0.000 0.432 146 A N -0.768 122.072 122.820 0.033 0.000 1.908 146 A HA -0.265 4.057 4.320 0.002 0.000 0.218 146 A C 2.258 179.830 177.584 -0.019 0.000 1.181 146 A CA 1.812 53.850 52.037 0.001 0.000 0.627 146 A CB -0.711 18.288 19.000 -0.002 0.000 0.818 146 A HN 0.536 nan 8.150 nan 0.000 0.445 147 E N -1.011 119.193 120.200 0.007 0.000 2.077 147 E HA -0.215 4.137 4.350 0.002 0.000 0.193 147 E C 1.766 178.345 176.600 -0.035 0.000 0.989 147 E CA 1.710 58.106 56.400 -0.007 0.000 0.800 147 E CB -0.607 29.105 29.700 0.021 0.000 0.746 147 E HN 0.697 nan 8.360 nan 0.000 0.452 148 Y N 0.968 121.214 120.300 -0.091 0.000 2.165 148 Y HA -0.189 4.362 4.550 0.002 0.000 0.286 148 Y C 2.228 177.938 175.900 -0.316 0.000 1.155 148 Y CA 2.284 60.301 58.100 -0.138 0.000 1.164 148 Y CB -0.129 38.276 38.460 -0.092 0.000 0.978 148 Y HN 0.175 nan 8.280 nan 0.000 0.513 149 E N 0.097 120.040 120.200 -0.429 0.000 2.153 149 E HA -0.252 4.099 4.350 0.002 0.000 0.194 149 E C 2.414 178.688 176.600 -0.543 0.000 0.988 149 E CA 0.949 56.996 56.400 -0.588 0.000 0.811 149 E CB -0.167 29.421 29.700 -0.187 0.000 0.746 149 E HN 0.459 nan 8.360 nan 0.000 0.466 150 R N -0.349 119.963 120.500 -0.312 0.000 2.073 150 R HA -0.089 4.253 4.340 0.002 0.000 0.229 150 R C 2.110 178.310 176.300 -0.165 0.000 1.120 150 R CA 1.923 57.919 56.100 -0.174 0.000 0.967 150 R CB -0.077 30.166 30.300 -0.095 0.000 0.862 150 R HN 0.268 nan 8.270 nan 0.000 0.436 151 T N -4.464 109.945 114.554 -0.243 0.000 2.971 151 T HA 0.085 4.436 4.350 0.002 0.000 0.252 151 T C 0.061 174.683 174.700 -0.130 0.000 1.022 151 T CA 0.241 62.263 62.100 -0.129 0.000 0.980 151 T CB 0.007 68.831 68.868 -0.074 0.000 1.044 151 T HN 0.506 nan 8.240 nan 0.000 0.501 152 H N 1.479 120.278 119.070 -0.452 0.000 2.822 152 H HA -0.117 4.440 4.556 0.002 0.000 0.295 152 H C -0.491 174.746 175.328 -0.153 0.000 1.151 152 H CA 1.025 56.694 56.048 -0.632 0.000 1.151 152 H CB -2.091 27.456 29.762 -0.357 0.000 1.343 152 H HN 0.626 nan 8.280 nan 0.000 0.382 153 E N 0.471 120.681 120.200 0.017 0.000 2.081 153 E HA 0.532 4.884 4.350 0.002 0.000 0.281 153 E C 0.192 176.986 176.600 0.323 0.000 0.986 153 E CA -0.054 56.443 56.400 0.161 0.000 0.796 153 E CB 1.134 30.883 29.700 0.082 0.000 1.085 153 E HN 0.480 nan 8.360 nan 0.000 0.398 154 A N 5.812 128.821 122.820 0.315 0.000 2.545 154 A HA 0.137 4.459 4.320 0.002 0.000 0.253 154 A C -1.780 175.860 177.584 0.093 0.000 1.074 154 A CA -0.967 51.168 52.037 0.162 0.000 0.760 154 A CB -0.424 18.610 19.000 0.057 0.000 1.005 154 A HN 0.406 nan 8.150 nan 0.000 0.506 155 P HA 0.330 nan 4.420 nan 0.000 0.274 155 P C -2.527 174.782 177.300 0.015 0.000 1.231 155 P CA -1.110 62.015 63.100 0.041 0.000 0.790 155 P CB -0.137 31.582 31.700 0.033 0.000 0.951 156 P HA 0.059 nan 4.420 nan 0.000 0.271 156 P C -0.246 177.056 177.300 0.003 0.000 1.218 156 P CA -0.122 62.984 63.100 0.010 0.000 0.780 156 P CB 0.386 32.094 31.700 0.013 0.000 0.901 157 V N 0.397 120.311 119.914 -0.001 0.000 2.567 157 V HA 0.448 4.570 4.120 0.002 0.000 0.289 157 V C -2.044 174.051 176.094 0.002 0.000 1.049 157 V CA -1.913 60.385 62.300 -0.003 0.000 0.969 157 V CB -0.553 31.267 31.823 -0.006 0.000 0.995 157 V HN 0.421 nan 8.190 nan 0.000 0.471 158 P HA 0.521 nan 4.420 nan 0.000 0.266 158 P C 0.223 177.525 177.300 0.003 0.000 1.186 158 P CA 0.839 63.941 63.100 0.004 0.000 0.767 158 P CB 0.256 31.958 31.700 0.004 0.000 0.820 159 G N 0.000 108.802 108.800 0.004 0.000 5.446 159 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 159 G HA3 0.000 3.961 3.960 0.002 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