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 2fw1_1_A DATA FIRST_RESID 20 DATA SEQUENCE SAPVVGIIMG SQSDWETMRH ADALLTELEI PHETLIVSAH RTPDRLADYA DATA SEQUENCE RTAAERGLNV IIAGAGGAAH LPGMCAAWTR LPVLGVPVES RALKGMDSLL DATA SEQUENCE SIVQMPGGVP VGTLAIGASG AKNAALLAAS ILALYNPALA ARLETWRALQ DATA SEQUENCE TASVPNSPI 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.602 174.600 0.004 0.000 1.055 20 S CA 0.000 58.204 58.200 0.007 0.000 1.107 20 S CB 0.000 63.201 63.200 0.002 0.000 0.593 21 A N 4.136 126.961 122.820 0.008 0.000 2.511 21 A HA 0.539 4.859 4.320 -0.000 0.000 0.242 21 A C -2.348 175.247 177.584 0.019 0.000 1.069 21 A CA -0.646 51.396 52.037 0.008 0.000 0.763 21 A CB -0.386 18.619 19.000 0.008 0.000 1.001 21 A HN 0.460 nan 8.150 nan 0.000 0.498 22 P HA 0.103 nan 4.420 nan 0.000 0.268 22 P C 0.590 177.925 177.300 0.058 0.000 1.204 22 P CA 0.199 63.327 63.100 0.047 0.000 0.768 22 P CB 0.920 32.649 31.700 0.049 0.000 0.842 23 V N 1.072 121.034 119.914 0.079 0.000 3.605 23 V HA 0.231 4.351 4.120 -0.000 0.000 0.284 23 V C 0.428 176.573 176.094 0.085 0.000 1.386 23 V CA 0.159 62.503 62.300 0.074 0.000 1.053 23 V CB 0.373 32.240 31.823 0.073 0.000 0.857 23 V HN 0.194 nan 8.190 nan 0.000 0.436 24 V N 1.076 121.058 119.914 0.114 0.000 2.709 24 V HA 0.874 4.994 4.120 -0.000 0.000 0.308 24 V C 0.331 176.527 176.094 0.170 0.000 1.062 24 V CA 0.051 62.422 62.300 0.118 0.000 0.901 24 V CB 1.583 33.455 31.823 0.081 0.000 1.003 24 V HN 0.381 nan 8.190 nan 0.000 0.425 25 G N 4.196 113.100 108.800 0.173 0.000 2.487 25 G HA2 0.723 4.683 3.960 -0.000 0.000 0.314 25 G HA3 0.723 4.683 3.960 -0.000 0.000 0.314 25 G C -0.904 174.110 174.900 0.189 0.000 1.267 25 G CA -0.456 44.788 45.100 0.240 0.000 0.937 25 G HN 0.609 nan 8.290 nan 0.000 0.481 26 I N 3.767 124.436 120.570 0.165 0.000 2.312 26 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 26 I C 0.119 176.271 176.117 0.058 0.000 1.008 26 I CA -0.639 60.732 61.300 0.119 0.000 1.226 26 I CB 1.335 39.430 38.000 0.157 0.000 1.371 26 I HN 0.437 nan 8.210 nan 0.000 0.468 27 I N 5.482 126.059 120.570 0.012 0.000 2.689 27 I HA 0.723 4.893 4.170 -0.000 0.000 0.299 27 I C -0.739 175.368 176.117 -0.017 0.000 1.059 27 I CA -0.828 60.427 61.300 -0.075 0.000 1.055 27 I CB 2.260 40.126 38.000 -0.224 0.000 1.243 27 I HN 0.588 nan 8.210 nan 0.000 0.425 28 M N 2.754 122.340 119.600 -0.022 0.000 2.531 28 M HA 0.574 5.054 4.480 -0.000 0.000 0.286 28 M C 0.240 176.529 176.300 -0.019 0.000 1.232 28 M CA -0.614 54.692 55.300 0.011 0.000 0.877 28 M CB 1.972 34.619 32.600 0.078 0.000 1.726 28 M HN 0.694 nan 8.290 nan 0.000 0.463 29 G N 1.238 110.028 108.800 -0.017 0.000 2.443 29 G HA2 0.116 4.076 3.960 -0.000 0.000 0.219 29 G HA3 0.116 4.076 3.960 -0.000 0.000 0.219 29 G C 0.366 175.256 174.900 -0.017 0.000 1.131 29 G CA 1.048 46.128 45.100 -0.034 0.000 0.775 29 G HN 1.093 nan 8.290 nan 0.000 0.547 30 S N -2.772 112.932 115.700 0.007 0.000 2.636 30 S HA 0.325 4.795 4.470 -0.000 0.000 0.266 30 S C 0.369 174.993 174.600 0.041 0.000 1.147 30 S CA 0.102 58.309 58.200 0.012 0.000 0.815 30 S CB 1.358 64.567 63.200 0.015 0.000 1.119 30 S HN -0.024 nan 8.310 nan 0.000 0.470 31 Q N 1.825 121.642 119.800 0.029 0.000 2.152 31 Q HA -0.113 4.226 4.340 -0.000 0.000 0.206 31 Q C 1.986 178.061 176.000 0.124 0.000 0.985 31 Q CA 2.962 58.798 55.803 0.056 0.000 0.863 31 Q CB -0.826 27.924 28.738 0.020 0.000 0.904 31 Q HN 0.920 nan 8.270 nan 0.000 0.422 32 S N -0.637 115.115 115.700 0.085 0.000 2.442 32 S HA -0.140 4.330 4.470 -0.000 0.000 0.236 32 S C 1.153 175.813 174.600 0.099 0.000 1.007 32 S CA 1.242 59.492 58.200 0.084 0.000 0.965 32 S CB -0.242 62.990 63.200 0.052 0.000 0.773 32 S HN 0.414 nan 8.310 nan 0.000 0.504 33 D N 0.073 120.542 120.400 0.114 0.000 2.323 33 D HA 0.001 4.641 4.640 -0.000 0.000 0.209 33 D C 1.338 177.742 176.300 0.174 0.000 0.973 33 D CA 0.210 54.278 54.000 0.113 0.000 0.874 33 D CB -0.391 40.465 40.800 0.093 0.000 0.930 33 D HN 0.615 nan 8.370 nan 0.000 0.521 34 W N 2.178 123.476 121.300 -0.004 0.000 2.338 34 W HA -0.259 4.401 4.660 -0.000 0.000 0.304 34 W C 1.906 178.417 176.519 -0.013 0.000 1.212 34 W CA 1.243 58.582 57.345 -0.011 0.000 1.264 34 W CB 0.272 29.721 29.460 -0.017 0.000 1.142 34 W HN -0.080 nan 8.180 nan 0.000 0.512 35 E N 0.244 120.393 120.200 -0.085 0.000 2.171 35 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 35 E C 1.872 178.362 176.600 -0.184 0.000 0.997 35 E CA 2.717 59.001 56.400 -0.195 0.000 0.810 35 E CB -0.587 29.093 29.700 -0.032 0.000 0.738 35 E HN 0.095 nan 8.360 nan 0.000 0.467 36 T N 0.042 114.551 114.554 -0.074 0.000 2.866 36 T HA 0.019 4.369 4.350 -0.000 0.000 0.250 36 T C 1.545 176.239 174.700 -0.009 0.000 1.033 36 T CA 1.135 63.256 62.100 0.034 0.000 1.145 36 T CB -0.071 68.815 68.868 0.031 0.000 0.866 36 T HN 0.113 nan 8.240 nan 0.000 0.434 37 M N 2.273 121.829 119.600 -0.074 0.000 2.460 37 M HA 0.013 4.493 4.480 -0.000 0.000 0.263 37 M C 2.218 178.336 176.300 -0.303 0.000 1.071 37 M CA 1.018 56.282 55.300 -0.060 0.000 1.096 37 M CB -1.168 31.507 32.600 0.125 0.000 1.408 37 M HN 0.376 nan 8.290 nan 0.000 0.463 38 R N -0.486 119.470 120.500 -0.906 0.000 2.159 38 R HA -0.158 4.182 4.340 -0.000 0.000 0.237 38 R C 1.627 177.553 176.300 -0.624 0.000 1.131 38 R CA 1.344 56.649 56.100 -1.325 0.000 0.982 38 R CB -0.947 28.269 30.300 -1.807 0.000 0.868 38 R HN 0.430 nan 8.270 nan 0.000 0.453 39 H N 0.771 119.652 119.070 -0.314 0.000 2.423 39 H HA 0.057 4.613 4.556 -0.000 0.000 0.297 39 H C 2.167 177.419 175.328 -0.127 0.000 1.075 39 H CA 1.523 57.468 56.048 -0.172 0.000 1.342 39 H CB 0.040 29.723 29.762 -0.132 0.000 1.395 39 H HN 0.479 nan 8.280 nan 0.000 0.530 40 A N 0.944 123.747 122.820 -0.028 0.000 1.897 40 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 40 A C 2.207 179.734 177.584 -0.095 0.000 1.181 40 A CA 1.585 53.590 52.037 -0.052 0.000 0.620 40 A CB -0.368 18.616 19.000 -0.027 0.000 0.821 40 A HN 0.395 nan 8.150 nan 0.000 0.443 41 D N -0.064 120.309 120.400 -0.044 0.000 2.097 41 D HA -0.058 4.582 4.640 -0.000 0.000 0.195 41 D C 2.008 178.311 176.300 0.005 0.000 0.989 41 D CA 1.727 55.749 54.000 0.037 0.000 0.827 41 D CB -0.179 40.800 40.800 0.299 0.000 0.966 41 D HN 0.317 nan 8.370 nan 0.000 0.456 42 A N 0.643 123.454 122.820 -0.016 0.000 1.908 42 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 42 A C 2.252 179.836 177.584 -0.001 0.000 1.181 42 A CA 1.209 53.250 52.037 0.008 0.000 0.627 42 A CB -0.955 18.035 19.000 -0.018 0.000 0.818 42 A HN 0.436 nan 8.150 nan 0.000 0.445 43 L N -0.061 121.135 121.223 -0.046 0.000 2.017 43 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 43 L C 2.389 179.170 176.870 -0.149 0.000 1.073 43 L CA 1.941 56.724 54.840 -0.096 0.000 0.745 43 L CB -1.025 40.937 42.059 -0.161 0.000 0.894 43 L HN 0.467 nan 8.230 nan 0.000 0.432 44 L N -0.839 120.255 121.223 -0.215 0.000 2.046 44 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 44 L C 2.452 179.272 176.870 -0.084 0.000 1.077 44 L CA 1.692 56.372 54.840 -0.266 0.000 0.747 44 L CB -1.030 40.644 42.059 -0.642 0.000 0.896 44 L HN 0.253 nan 8.230 nan 0.000 0.432 45 T N -0.889 113.681 114.554 0.027 0.000 2.708 45 T HA -0.249 4.101 4.350 -0.000 0.000 0.266 45 T C 1.754 176.504 174.700 0.083 0.000 1.037 45 T CA 1.613 63.808 62.100 0.159 0.000 1.146 45 T CB -0.150 68.826 68.868 0.181 0.000 0.865 45 T HN 0.376 nan 8.240 nan 0.000 0.435 46 E N 0.746 120.981 120.200 0.058 0.000 2.049 46 E HA -0.139 4.211 4.350 -0.000 0.000 0.198 46 E C 1.629 178.271 176.600 0.070 0.000 1.007 46 E CA 1.113 57.562 56.400 0.082 0.000 0.809 46 E CB -0.249 29.521 29.700 0.118 0.000 0.749 46 E HN 0.426 nan 8.360 nan 0.000 0.450 47 L N 0.723 121.953 121.223 0.011 0.000 2.675 47 L HA 0.053 4.393 4.340 -0.000 0.000 0.239 47 L C -0.061 176.817 176.870 0.013 0.000 1.151 47 L CA 0.307 55.146 54.840 -0.003 0.000 0.905 47 L CB -0.350 41.648 42.059 -0.102 0.000 1.057 47 L HN 0.207 nan 8.230 nan 0.000 0.435 48 E N 0.457 120.681 120.200 0.040 0.000 2.320 48 E HA -0.224 4.126 4.350 -0.000 0.000 0.234 48 E C -0.213 176.420 176.600 0.054 0.000 1.183 48 E CA 0.245 56.677 56.400 0.054 0.000 0.713 48 E CB -1.362 28.364 29.700 0.044 0.000 1.226 48 E HN 0.470 nan 8.360 nan 0.000 0.382 49 I N 1.035 121.646 120.570 0.068 0.000 2.312 49 I HA 0.233 4.403 4.170 -0.000 0.000 0.290 49 I C -2.093 174.144 176.117 0.200 0.000 1.008 49 I CA -2.321 59.024 61.300 0.074 0.000 1.226 49 I CB 0.898 38.900 38.000 0.003 0.000 1.371 49 I HN -0.182 nan 8.210 nan 0.000 0.468 50 P HA 0.048 nan 4.420 nan 0.000 0.263 50 P C -0.994 176.417 177.300 0.185 0.000 1.195 50 P CA 0.552 63.723 63.100 0.118 0.000 0.762 50 P CB 0.285 32.019 31.700 0.056 0.000 0.799 51 H N 0.896 119.985 119.070 0.031 0.000 2.990 51 H HA 0.490 5.046 4.556 -0.000 0.000 0.336 51 H C -1.263 174.094 175.328 0.049 0.000 1.306 51 H CA -1.070 55.004 56.048 0.043 0.000 1.118 51 H CB 1.527 31.316 29.762 0.045 0.000 1.856 51 H HN 0.441 nan 8.280 nan 0.000 0.538 52 E N 0.967 121.222 120.200 0.092 0.000 2.212 52 E HA 0.543 4.893 4.350 -0.000 0.000 0.268 52 E C -1.155 175.520 176.600 0.124 0.000 0.902 52 E CA -1.170 55.252 56.400 0.036 0.000 0.779 52 E CB 2.359 32.106 29.700 0.079 0.000 1.172 52 E HN 0.489 nan 8.360 nan 0.000 0.409 53 T N 3.389 117.979 114.554 0.060 0.000 2.833 53 T HA 0.458 4.808 4.350 -0.000 0.000 0.297 53 T C -0.455 174.219 174.700 -0.043 0.000 1.015 53 T CA -0.516 61.627 62.100 0.072 0.000 0.963 53 T CB 0.203 69.137 68.868 0.110 0.000 0.955 53 T HN 0.359 nan 8.240 nan 0.000 0.449 54 L N 2.573 123.758 121.223 -0.062 0.000 2.303 54 L HA 0.694 5.034 4.340 -0.000 0.000 0.256 54 L C -0.702 176.086 176.870 -0.137 0.000 1.034 54 L CA -1.338 53.426 54.840 -0.127 0.000 0.832 54 L CB 2.067 44.025 42.059 -0.169 0.000 1.403 54 L HN 0.464 nan 8.230 nan 0.000 0.419 55 I N 1.585 122.071 120.570 -0.140 0.000 2.339 55 I HA 0.446 4.616 4.170 -0.000 0.000 0.290 55 I C -1.040 174.997 176.117 -0.134 0.000 0.994 55 I CA -0.644 60.588 61.300 -0.113 0.000 1.191 55 I CB 1.804 39.748 38.000 -0.092 0.000 1.343 55 I HN 0.136 nan 8.210 nan 0.000 0.458 56 V N 5.085 124.917 119.914 -0.137 0.000 2.532 56 V HA 0.209 4.329 4.120 -0.000 0.000 0.294 56 V C -0.188 175.856 176.094 -0.084 0.000 1.036 56 V CA -0.500 61.718 62.300 -0.138 0.000 0.876 56 V CB 1.849 33.529 31.823 -0.238 0.000 1.012 56 V HN 0.748 nan 8.190 nan 0.000 0.432 57 S N 3.409 119.075 115.700 -0.056 0.000 2.438 57 S HA 0.598 5.068 4.470 -0.000 0.000 0.293 57 S C 1.268 175.849 174.600 -0.032 0.000 1.141 57 S CA 0.201 58.373 58.200 -0.047 0.000 1.080 57 S CB 1.591 64.779 63.200 -0.019 0.000 0.978 57 S HN 0.989 nan 8.310 nan 0.000 0.479 58 A N 4.251 127.018 122.820 -0.089 0.000 1.933 58 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 58 A C 1.591 179.200 177.584 0.040 0.000 1.175 58 A CA 1.580 53.592 52.037 -0.043 0.000 0.628 58 A CB -0.866 18.053 19.000 -0.135 0.000 0.814 58 A HN 1.018 nan 8.150 nan 0.000 0.444 59 H N -1.673 117.429 119.070 0.054 0.000 2.431 59 H HA 0.132 4.688 4.556 -0.000 0.000 0.295 59 H C 2.296 177.644 175.328 0.033 0.000 1.038 59 H CA 0.755 56.828 56.048 0.042 0.000 1.360 59 H CB 0.176 29.939 29.762 0.002 0.000 1.433 59 H HN 0.348 nan 8.280 nan 0.000 0.536 60 R N 0.403 120.981 120.500 0.130 0.000 2.189 60 R HA 0.031 4.371 4.340 -0.000 0.000 0.203 60 R C 0.522 176.850 176.300 0.047 0.000 1.012 60 R CA 1.363 57.507 56.100 0.073 0.000 1.015 60 R CB 0.509 30.837 30.300 0.047 0.000 0.938 60 R HN 0.203 nan 8.270 nan 0.000 0.472 61 T N -1.545 113.031 114.554 0.037 0.000 3.585 61 T HA 0.244 4.594 4.350 -0.000 0.000 0.252 61 T C -2.065 172.649 174.700 0.024 0.000 1.382 61 T CA -1.557 60.553 62.100 0.017 0.000 1.584 61 T CB 1.258 70.121 68.868 -0.009 0.000 0.892 61 T HN -0.119 nan 8.240 nan 0.000 0.671 62 P HA -0.102 nan 4.420 nan 0.000 0.215 62 P C 0.814 178.114 177.300 -0.001 0.000 1.153 62 P CA 1.159 64.313 63.100 0.089 0.000 0.853 62 P CB 0.305 32.092 31.700 0.145 0.000 0.788 63 D N -0.448 119.936 120.400 -0.026 0.000 2.178 63 D HA -0.121 4.519 4.640 -0.000 0.000 0.202 63 D C 2.238 178.462 176.300 -0.127 0.000 0.974 63 D CA 0.719 54.662 54.000 -0.096 0.000 0.841 63 D CB -0.384 40.384 40.800 -0.053 0.000 0.953 63 D HN 0.211 nan 8.370 nan 0.000 0.478 64 R N 0.534 120.993 120.500 -0.070 0.000 2.081 64 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 64 R C 2.299 178.567 176.300 -0.054 0.000 1.131 64 R CA 0.798 56.867 56.100 -0.053 0.000 0.960 64 R CB -0.325 29.954 30.300 -0.036 0.000 0.856 64 R HN 0.100 nan 8.270 nan 0.000 0.436 65 L N 0.844 122.029 121.223 -0.064 0.000 2.017 65 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 65 L C 2.312 179.058 176.870 -0.206 0.000 1.073 65 L CA 2.197 57.021 54.840 -0.026 0.000 0.745 65 L CB -0.865 41.237 42.059 0.072 0.000 0.894 65 L HN 0.233 nan 8.230 nan 0.000 0.432 66 A N -0.568 121.866 122.820 -0.643 0.000 1.873 66 A HA -0.337 3.983 4.320 -0.000 0.000 0.218 66 A C 2.128 179.267 177.584 -0.741 0.000 1.193 66 A CA 2.202 53.361 52.037 -1.463 0.000 0.629 66 A CB -1.254 16.853 19.000 -1.489 0.000 0.826 66 A HN 0.624 nan 8.150 nan 0.000 0.447 67 D N -2.329 117.836 120.400 -0.393 0.000 2.117 67 D HA -0.209 4.431 4.640 -0.000 0.000 0.197 67 D C 1.758 177.985 176.300 -0.122 0.000 0.987 67 D CA 1.592 55.462 54.000 -0.217 0.000 0.829 67 D CB -0.272 40.452 40.800 -0.126 0.000 0.961 67 D HN 0.516 nan 8.370 nan 0.000 0.460 68 Y N 0.750 120.957 120.300 -0.155 0.000 2.070 68 Y HA -0.182 4.368 4.550 -0.000 0.000 0.280 68 Y C 2.229 178.099 175.900 -0.049 0.000 1.148 68 Y CA 2.257 60.309 58.100 -0.079 0.000 1.125 68 Y CB -0.740 37.690 38.460 -0.050 0.000 0.975 68 Y HN 0.050 nan 8.280 nan 0.000 0.492 69 A N 0.663 123.528 122.820 0.075 0.000 1.902 69 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 69 A C 2.376 179.963 177.584 0.005 0.000 1.181 69 A CA 1.857 53.947 52.037 0.089 0.000 0.623 69 A CB -0.909 18.270 19.000 0.298 0.000 0.818 69 A HN 0.585 nan 8.150 nan 0.000 0.443 70 R N -0.065 120.400 120.500 -0.059 0.000 2.096 70 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 70 R C 1.794 178.052 176.300 -0.071 0.000 1.127 70 R CA 2.186 58.258 56.100 -0.047 0.000 0.968 70 R CB -0.493 29.717 30.300 -0.151 0.000 0.861 70 R HN 0.582 nan 8.270 nan 0.000 0.440 71 T N -3.340 111.135 114.554 -0.131 0.000 3.069 71 T HA 0.354 4.704 4.350 -0.000 0.000 0.252 71 T C 1.727 176.320 174.700 -0.177 0.000 1.053 71 T CA 0.243 62.263 62.100 -0.134 0.000 0.964 71 T CB 0.578 69.367 68.868 -0.133 0.000 1.005 71 T HN 0.279 nan 8.240 nan 0.000 0.532 72 A N 2.266 124.941 122.820 -0.241 0.000 1.884 72 A HA 0.104 4.424 4.320 -0.000 0.000 0.219 72 A C 2.796 180.300 177.584 -0.135 0.000 1.197 72 A CA 2.237 54.113 52.037 -0.269 0.000 0.637 72 A CB -1.573 17.281 19.000 -0.243 0.000 0.827 72 A HN 0.798 nan 8.150 nan 0.000 0.450 73 A N -0.438 122.334 122.820 -0.080 0.000 1.865 73 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 73 A C 1.904 179.460 177.584 -0.048 0.000 1.191 73 A CA 1.900 53.908 52.037 -0.047 0.000 0.623 73 A CB -0.762 18.221 19.000 -0.028 0.000 0.826 73 A HN 0.664 nan 8.150 nan 0.000 0.444 74 E N -0.611 119.557 120.200 -0.053 0.000 2.130 74 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 74 E C 2.102 178.673 176.600 -0.048 0.000 0.998 74 E CA 1.265 57.638 56.400 -0.046 0.000 0.806 74 E CB -0.191 29.480 29.700 -0.048 0.000 0.738 74 E HN 0.520 nan 8.360 nan 0.000 0.459 75 R N -0.771 119.688 120.500 -0.068 0.000 2.339 75 R HA 0.001 4.341 4.340 -0.000 0.000 0.199 75 R C 1.185 177.461 176.300 -0.040 0.000 1.018 75 R CA 0.562 56.625 56.100 -0.061 0.000 1.036 75 R CB 0.302 30.547 30.300 -0.092 0.000 0.899 75 R HN 0.331 nan 8.270 nan 0.000 0.473 76 G N 0.393 109.173 108.800 -0.033 0.000 2.179 76 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 76 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 76 G C 0.147 175.047 174.900 0.000 0.000 0.990 76 G CA -0.507 44.586 45.100 -0.012 0.000 0.646 76 G HN 0.134 nan 8.290 nan 0.000 0.517 77 L N 0.392 121.606 121.223 -0.015 0.000 2.456 77 L HA 0.304 4.644 4.340 -0.000 0.000 0.272 77 L C 1.374 178.257 176.870 0.022 0.000 1.189 77 L CA -0.009 54.836 54.840 0.007 0.000 0.846 77 L CB 0.583 42.630 42.059 -0.020 0.000 1.111 77 L HN 0.120 nan 8.230 nan 0.000 0.475 78 N N 0.464 119.196 118.700 0.053 0.000 2.460 78 N HA 0.163 4.903 4.740 -0.000 0.000 0.193 78 N C -0.777 174.777 175.510 0.074 0.000 1.080 78 N CA 0.294 53.388 53.050 0.072 0.000 0.869 78 N CB 0.878 39.443 38.487 0.130 0.000 1.201 78 N HN 0.256 nan 8.380 nan 0.000 0.457 79 V N 1.116 121.074 119.914 0.073 0.000 2.888 79 V HA 0.482 4.602 4.120 -0.000 0.000 0.309 79 V C -0.969 175.173 176.094 0.081 0.000 1.114 79 V CA -0.811 61.530 62.300 0.069 0.000 0.940 79 V CB 2.837 34.694 31.823 0.057 0.000 1.021 79 V HN -0.065 nan 8.190 nan 0.000 0.426 80 I N 4.321 124.944 120.570 0.088 0.000 2.433 80 I HA 0.525 4.695 4.170 -0.000 0.000 0.292 80 I C -0.863 175.309 176.117 0.092 0.000 1.001 80 I CA -0.469 60.905 61.300 0.122 0.000 1.119 80 I CB 1.998 40.097 38.000 0.166 0.000 1.289 80 I HN 0.412 nan 8.210 nan 0.000 0.438 81 I N 5.702 126.324 120.570 0.087 0.000 2.355 81 I HA 0.551 4.721 4.170 -0.000 0.000 0.288 81 I C -0.019 176.135 176.117 0.062 0.000 0.999 81 I CA -0.351 60.983 61.300 0.058 0.000 1.163 81 I CB 1.642 39.664 38.000 0.036 0.000 1.316 81 I HN 0.591 nan 8.210 nan 0.000 0.454 82 A N 4.884 127.736 122.820 0.053 0.000 2.343 82 A HA 0.873 5.193 4.320 -0.000 0.000 0.316 82 A C -0.201 177.404 177.584 0.035 0.000 1.104 82 A CA -0.522 51.541 52.037 0.044 0.000 0.768 82 A CB 1.483 20.515 19.000 0.053 0.000 1.213 82 A HN 0.780 nan 8.150 nan 0.000 0.456 83 G N 0.096 108.915 108.800 0.032 0.000 2.495 83 G HA2 0.850 4.810 3.960 -0.000 0.000 0.318 83 G HA3 0.850 4.810 3.960 -0.000 0.000 0.318 83 G C -0.596 174.316 174.900 0.020 0.000 1.257 83 G CA 0.014 45.132 45.100 0.030 0.000 0.962 83 G HN 1.872 nan 8.290 nan 0.000 0.483 84 A N 0.174 123.004 122.820 0.015 0.000 2.597 84 A HA 0.941 5.261 4.320 -0.000 0.000 0.292 84 A C -0.212 177.377 177.584 0.008 0.000 1.057 84 A CA -0.036 52.002 52.037 0.001 0.000 0.674 84 A CB 1.344 20.329 19.000 -0.025 0.000 1.278 84 A HN 1.862 nan 8.150 nan 0.000 0.416 85 G N -1.074 107.728 108.800 0.004 0.000 2.600 85 G HA2 0.829 4.789 3.960 -0.000 0.000 0.303 85 G HA3 0.829 4.789 3.960 -0.000 0.000 0.303 85 G C 0.649 175.554 174.900 0.009 0.000 1.253 85 G CA 0.277 45.384 45.100 0.011 0.000 0.974 85 G HN 2.484 nan 8.290 nan 0.000 0.483 86 G N -0.146 108.663 108.800 0.015 0.000 2.531 86 G HA2 0.224 4.184 3.960 -0.000 0.000 0.274 86 G HA3 0.224 4.184 3.960 -0.000 0.000 0.274 86 G C 0.871 175.783 174.900 0.020 0.000 1.159 86 G CA 0.587 45.696 45.100 0.015 0.000 0.969 86 G HN 2.130 nan 8.290 nan 0.000 0.554 87 A N 0.737 123.559 122.820 0.002 0.000 2.906 87 A HA 0.699 5.019 4.320 -0.000 0.000 0.289 87 A C 0.893 178.410 177.584 -0.112 0.000 1.675 87 A CA 1.428 53.459 52.037 -0.010 0.000 1.372 87 A CB -0.909 18.051 19.000 -0.067 0.000 1.091 87 A HN 2.346 nan 8.150 nan 0.000 0.579 88 A N 1.932 124.774 122.820 0.037 0.000 2.410 88 A HA 0.423 4.743 4.320 -0.000 0.000 0.292 88 A C 0.527 178.236 177.584 0.208 0.000 1.232 88 A CA -0.170 51.890 52.037 0.038 0.000 0.893 88 A CB -0.529 18.498 19.000 0.045 0.000 1.131 88 A HN 0.910 nan 8.150 nan 0.000 0.530 89 H N 2.246 121.297 119.070 -0.033 0.000 2.874 89 H HA 0.026 4.582 4.556 -0.000 0.000 0.264 89 H C 1.610 176.914 175.328 -0.040 0.000 1.007 89 H CA -0.081 55.956 56.048 -0.018 0.000 1.207 89 H CB 0.418 30.202 29.762 0.037 0.000 1.487 89 H HN 0.628 nan 8.280 nan 0.000 0.505 90 L N 2.650 123.894 121.223 0.035 0.000 1.990 90 L HA -0.098 4.242 4.340 -0.000 0.000 0.213 90 L C -0.952 175.959 176.870 0.068 0.000 1.072 90 L CA 1.984 56.841 54.840 0.029 0.000 0.755 90 L CB -0.939 41.110 42.059 -0.016 0.000 0.889 90 L HN 0.083 nan 8.230 nan 0.000 0.432 91 P HA -0.098 nan 4.420 nan 0.000 0.215 91 P C 1.642 178.977 177.300 0.059 0.000 1.157 91 P CA 1.837 64.974 63.100 0.062 0.000 0.868 91 P CB -0.423 31.305 31.700 0.048 0.000 0.788 92 G N -0.506 108.321 108.800 0.044 0.000 2.446 92 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 92 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 92 G C 1.428 176.321 174.900 -0.012 0.000 1.168 92 G CA 1.054 46.158 45.100 0.007 0.000 0.771 92 G HN 0.093 nan 8.290 nan 0.000 0.551 93 M N 0.232 119.841 119.600 0.015 0.000 2.175 93 M HA 0.004 4.484 4.480 -0.000 0.000 0.264 93 M C 2.677 179.055 176.300 0.130 0.000 1.063 93 M CA 0.405 55.697 55.300 -0.013 0.000 1.119 93 M CB -1.588 31.069 32.600 0.094 0.000 1.377 93 M HN 0.404 nan 8.290 nan 0.000 0.415 94 C N 0.707 120.129 119.300 0.202 0.000 2.432 94 C HA -0.060 4.400 4.460 -0.000 0.000 0.277 94 C C 2.944 178.055 174.990 0.201 0.000 1.249 94 C CA 1.380 60.563 59.018 0.275 0.000 1.725 94 C CB -1.143 26.724 27.740 0.211 0.000 2.028 94 C HN 0.595 nan 8.230 nan 0.000 0.477 95 A N 0.145 123.026 122.820 0.103 0.000 2.019 95 A HA 0.117 4.437 4.320 -0.000 0.000 0.219 95 A C 2.405 179.999 177.584 0.016 0.000 1.164 95 A CA 2.027 54.099 52.037 0.058 0.000 0.644 95 A CB -0.947 18.069 19.000 0.026 0.000 0.805 95 A HN 0.875 nan 8.150 nan 0.000 0.449 96 A N -1.983 120.801 122.820 -0.060 0.000 2.015 96 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 96 A C 1.760 179.232 177.584 -0.187 0.000 1.163 96 A CA 1.032 52.942 52.037 -0.211 0.000 0.646 96 A CB -0.486 18.244 19.000 -0.449 0.000 0.806 96 A HN 0.766 nan 8.150 nan 0.000 0.448 97 W N -0.664 120.649 121.300 0.022 0.000 3.220 97 W HA 0.302 4.962 4.660 0.000 0.000 0.328 97 W C 0.476 177.000 176.519 0.009 0.000 1.205 97 W CA 0.442 57.797 57.345 0.018 0.000 1.773 97 W CB -0.098 29.378 29.460 0.028 0.000 1.086 97 W HN 0.216 nan 8.180 nan 0.000 0.622 98 T N -0.387 114.282 114.554 0.192 0.000 2.903 98 T HA 0.402 4.752 4.350 -0.000 0.000 0.299 98 T C 0.477 175.217 174.700 0.067 0.000 1.093 98 T CA -0.349 61.820 62.100 0.115 0.000 1.002 98 T CB 1.854 70.781 68.868 0.100 0.000 1.127 98 T HN -0.282 nan 8.240 nan 0.000 0.488 99 R N 1.661 122.187 120.500 0.044 0.000 2.300 99 R HA 0.431 4.771 4.340 -0.000 0.000 0.199 99 R C 0.409 176.723 176.300 0.022 0.000 0.920 99 R CA 0.072 56.188 56.100 0.026 0.000 1.046 99 R CB -0.361 29.948 30.300 0.015 0.000 0.984 99 R HN 0.502 nan 8.270 nan 0.000 0.493 100 L N 1.563 122.804 121.223 0.030 0.000 2.464 100 L HA 0.250 4.590 4.340 -0.000 0.000 0.264 100 L C -1.890 175.004 176.870 0.040 0.000 1.199 100 L CA -1.986 52.873 54.840 0.031 0.000 0.818 100 L CB 0.241 42.320 42.059 0.033 0.000 1.102 100 L HN -0.157 nan 8.230 nan 0.000 0.473 101 P HA 0.106 nan 4.420 nan 0.000 0.271 101 P C -1.033 176.297 177.300 0.050 0.000 1.220 101 P CA -0.093 63.032 63.100 0.042 0.000 0.768 101 P CB 0.827 32.555 31.700 0.045 0.000 0.848 102 V N 5.303 125.246 119.914 0.047 0.000 2.448 102 V HA 0.341 4.461 4.120 -0.000 0.000 0.295 102 V C 0.084 176.203 176.094 0.042 0.000 1.025 102 V CA -0.548 61.786 62.300 0.056 0.000 0.859 102 V CB 1.337 33.199 31.823 0.065 0.000 0.988 102 V HN 0.352 nan 8.190 nan 0.000 0.431 103 L N 4.376 125.624 121.223 0.041 0.000 2.307 103 L HA 0.782 5.122 4.340 -0.000 0.000 0.284 103 L C 0.661 177.549 176.870 0.030 0.000 1.023 103 L CA -0.383 54.473 54.840 0.027 0.000 0.810 103 L CB 1.698 43.767 42.059 0.017 0.000 1.231 103 L HN 0.739 nan 8.230 nan 0.000 0.423 104 G N 2.312 111.126 108.800 0.024 0.000 2.379 104 G HA2 0.571 4.531 3.960 -0.000 0.000 0.327 104 G HA3 0.571 4.531 3.960 -0.000 0.000 0.327 104 G C -0.911 174.000 174.900 0.018 0.000 1.145 104 G CA -0.346 44.770 45.100 0.026 0.000 0.905 104 G HN 0.294 nan 8.290 nan 0.000 0.466 105 V N 4.153 124.079 119.914 0.020 0.000 2.334 105 V HA 0.306 4.426 4.120 -0.000 0.000 0.281 105 V C -2.197 173.906 176.094 0.016 0.000 1.016 105 V CA -1.664 60.645 62.300 0.014 0.000 0.832 105 V CB 2.008 33.840 31.823 0.014 0.000 0.999 105 V HN 0.573 nan 8.190 nan 0.000 0.439 106 P HA 0.209 nan 4.420 nan 0.000 0.280 106 P C -0.302 177.005 177.300 0.011 0.000 1.300 106 P CA -0.026 63.083 63.100 0.015 0.000 0.785 106 P CB 0.784 32.492 31.700 0.013 0.000 0.874 107 V N 3.807 123.730 119.914 0.015 0.000 2.614 107 V HA 0.054 4.174 4.120 -0.000 0.000 0.291 107 V C 1.000 177.101 176.094 0.012 0.000 1.049 107 V CA -0.319 61.990 62.300 0.015 0.000 1.038 107 V CB 0.557 32.393 31.823 0.021 0.000 0.980 107 V HN 0.537 nan 8.190 nan 0.000 0.481 108 E N 2.926 123.130 120.200 0.008 0.000 2.366 108 E HA 0.147 4.497 4.350 -0.000 0.000 0.266 108 E C 0.098 176.704 176.600 0.010 0.000 1.015 108 E CA -0.264 56.140 56.400 0.006 0.000 0.906 108 E CB 0.587 30.287 29.700 0.001 0.000 0.979 108 E HN 0.859 nan 8.360 nan 0.000 0.443 109 S N 4.071 119.777 115.700 0.011 0.000 2.616 109 S HA 0.247 4.717 4.470 -0.000 0.000 0.277 109 S C 1.008 175.614 174.600 0.010 0.000 1.234 109 S CA -0.929 57.278 58.200 0.012 0.000 1.028 109 S CB 2.149 65.356 63.200 0.013 0.000 0.988 109 S HN 0.704 nan 8.310 nan 0.000 0.522 110 R N 0.990 121.496 120.500 0.011 0.000 2.088 110 R HA -0.163 4.177 4.340 -0.000 0.000 0.232 110 R C 2.253 178.557 176.300 0.008 0.000 1.136 110 R CA 1.881 57.986 56.100 0.009 0.000 0.926 110 R CB -1.174 29.132 30.300 0.010 0.000 0.837 110 R HN 0.865 nan 8.270 nan 0.000 0.429 111 A N 1.045 123.870 122.820 0.008 0.000 1.832 111 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 111 A C 2.111 179.699 177.584 0.007 0.000 1.200 111 A CA 1.165 53.206 52.037 0.007 0.000 0.610 111 A CB -0.537 18.467 19.000 0.007 0.000 0.842 111 A HN 0.388 nan 8.150 nan 0.000 0.444 112 L N -0.818 120.410 121.223 0.008 0.000 2.627 112 L HA 0.048 4.388 4.340 -0.000 0.000 0.232 112 L C 0.015 176.889 176.870 0.008 0.000 1.150 112 L CA -0.076 54.769 54.840 0.008 0.000 0.917 112 L CB -0.173 41.893 42.059 0.011 0.000 1.104 112 L HN 0.265 nan 8.230 nan 0.000 0.445 113 K N 0.487 120.891 120.400 0.007 0.000 3.016 113 K HA -0.248 4.072 4.320 -0.000 0.000 0.262 113 K C 1.093 177.696 176.600 0.005 0.000 1.043 113 K CA 0.803 57.093 56.287 0.005 0.000 0.761 113 K CB -2.300 30.201 32.500 0.003 0.000 1.230 113 K HN 0.674 nan 8.250 nan 0.000 0.485 114 G N -0.461 108.344 108.800 0.008 0.000 2.159 114 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.256 114 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.256 114 G C 0.703 175.610 174.900 0.012 0.000 0.977 114 G CA 0.763 45.869 45.100 0.010 0.000 0.652 114 G HN 0.363 nan 8.290 nan 0.000 0.531 115 M N 1.719 121.326 119.600 0.011 0.000 2.254 115 M HA 0.110 4.590 4.480 -0.000 0.000 0.265 115 M C 2.093 178.405 176.300 0.019 0.000 1.066 115 M CA 2.565 57.873 55.300 0.013 0.000 1.123 115 M CB -0.347 32.259 32.600 0.011 0.000 1.388 115 M HN 0.338 nan 8.290 nan 0.000 0.425 116 D N -1.109 119.303 120.400 0.021 0.000 2.117 116 D HA -0.091 4.549 4.640 -0.000 0.000 0.198 116 D C 1.686 178.008 176.300 0.037 0.000 0.982 116 D CA 1.726 55.744 54.000 0.030 0.000 0.828 116 D CB -1.088 39.729 40.800 0.028 0.000 0.967 116 D HN 0.356 nan 8.370 nan 0.000 0.464 117 S N 0.470 116.188 115.700 0.030 0.000 2.359 117 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 117 S C 1.819 176.440 174.600 0.035 0.000 1.035 117 S CA 0.982 59.202 58.200 0.033 0.000 1.018 117 S CB -0.536 62.678 63.200 0.023 0.000 0.876 117 S HN 0.258 nan 8.310 nan 0.000 0.448 118 L N 2.032 123.270 121.223 0.025 0.000 1.994 118 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 118 L C 2.032 178.918 176.870 0.026 0.000 1.071 118 L CA 1.695 56.548 54.840 0.022 0.000 0.745 118 L CB -0.758 41.309 42.059 0.014 0.000 0.892 118 L HN 0.284 nan 8.230 nan 0.000 0.431 119 L N -1.127 120.113 121.223 0.027 0.000 2.083 119 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 119 L C 2.411 179.304 176.870 0.038 0.000 1.083 119 L CA 1.269 56.125 54.840 0.027 0.000 0.752 119 L CB -0.759 41.315 42.059 0.025 0.000 0.899 119 L HN 0.250 nan 8.230 nan 0.000 0.433 120 S N -0.146 115.589 115.700 0.058 0.000 2.447 120 S HA -0.040 4.430 4.470 -0.000 0.000 0.233 120 S C 1.863 176.509 174.600 0.078 0.000 1.006 120 S CA 1.073 59.329 58.200 0.092 0.000 0.957 120 S CB -0.043 63.247 63.200 0.151 0.000 0.773 120 S HN 0.329 nan 8.310 nan 0.000 0.507 121 I N -0.630 119.974 120.570 0.055 0.000 2.947 121 I HA 0.061 4.231 4.170 -0.000 0.000 0.263 121 I C 2.164 178.295 176.117 0.024 0.000 1.130 121 I CA 0.361 61.686 61.300 0.042 0.000 1.448 121 I CB -0.200 37.823 38.000 0.039 0.000 1.222 121 I HN 0.111 nan 8.210 nan 0.000 0.453 122 V N 0.831 120.757 119.914 0.020 0.000 2.548 122 V HA -0.138 3.982 4.120 -0.000 0.000 0.249 122 V C 1.647 177.745 176.094 0.007 0.000 1.055 122 V CA 1.444 63.751 62.300 0.012 0.000 1.065 122 V CB -0.323 31.506 31.823 0.010 0.000 0.681 122 V HN 0.390 nan 8.190 nan 0.000 0.462 123 Q N 0.480 120.284 119.800 0.007 0.000 2.292 123 Q HA 0.138 4.478 4.340 -0.000 0.000 0.235 123 Q C 0.157 176.152 176.000 -0.008 0.000 0.910 123 Q CA 0.091 55.894 55.803 0.000 0.000 0.952 123 Q CB -0.328 28.411 28.738 0.002 0.000 1.089 123 Q HN 0.473 nan 8.270 nan 0.000 0.431 124 M N 1.524 121.118 119.600 -0.010 0.000 2.252 124 M HA 0.135 4.615 4.480 -0.000 0.000 0.348 124 M C -1.815 174.472 176.300 -0.021 0.000 1.334 124 M CA -1.522 53.766 55.300 -0.020 0.000 1.071 124 M CB -0.533 32.057 32.600 -0.017 0.000 1.763 124 M HN -0.053 nan 8.290 nan 0.000 0.452 125 P HA 0.182 nan 4.420 nan 0.000 0.272 125 P C 0.169 177.454 177.300 -0.025 0.000 1.230 125 P CA -0.267 62.817 63.100 -0.027 0.000 0.788 125 P CB 0.413 32.093 31.700 -0.034 0.000 0.949 126 G N 0.146 108.934 108.800 -0.020 0.000 2.353 126 G HA2 0.339 4.299 3.960 -0.000 0.000 0.239 126 G HA3 0.339 4.299 3.960 -0.000 0.000 0.239 126 G C 0.903 175.790 174.900 -0.022 0.000 1.295 126 G CA 0.313 45.402 45.100 -0.018 0.000 0.884 126 G HN 0.852 nan 8.290 nan 0.000 0.537 127 G N -0.254 108.534 108.800 -0.021 0.000 2.352 127 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.204 127 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.204 127 G C 0.045 174.929 174.900 -0.027 0.000 1.004 127 G CA 0.199 45.285 45.100 -0.024 0.000 0.648 127 G HN 1.577 nan 8.290 nan 0.000 0.491 128 V N 3.668 123.564 119.914 -0.030 0.000 2.439 128 V HA 0.507 4.627 4.120 -0.000 0.000 0.277 128 V C -2.096 173.986 176.094 -0.021 0.000 1.008 128 V CA -0.959 61.322 62.300 -0.031 0.000 0.846 128 V CB 1.992 33.783 31.823 -0.054 0.000 1.031 128 V HN 0.330 nan 8.190 nan 0.000 0.441 129 P HA 0.563 nan 4.420 nan 0.000 0.279 129 P C -1.091 176.212 177.300 0.006 0.000 1.252 129 P CA -0.465 62.633 63.100 -0.002 0.000 0.811 129 P CB 2.599 34.300 31.700 0.002 0.000 1.035 130 V N 0.937 120.856 119.914 0.008 0.000 2.577 130 V HA 0.367 4.487 4.120 -0.000 0.000 0.294 130 V C 0.538 176.640 176.094 0.014 0.000 1.052 130 V CA -0.650 61.659 62.300 0.015 0.000 0.891 130 V CB 1.704 33.538 31.823 0.017 0.000 1.017 130 V HN 0.819 nan 8.190 nan 0.000 0.436 131 G N 2.975 111.784 108.800 0.015 0.000 2.396 131 G HA2 0.424 4.384 3.960 -0.000 0.000 0.292 131 G HA3 0.424 4.384 3.960 -0.000 0.000 0.292 131 G C 0.157 175.063 174.900 0.010 0.000 1.106 131 G CA 0.074 45.181 45.100 0.011 0.000 1.055 131 G HN 0.578 nan 8.290 nan 0.000 0.424 132 T N 3.876 118.435 114.554 0.009 0.000 2.845 132 T HA 0.481 4.831 4.350 -0.000 0.000 0.288 132 T C 0.323 175.025 174.700 0.003 0.000 0.980 132 T CA -0.519 61.586 62.100 0.008 0.000 1.071 132 T CB 1.531 70.404 68.868 0.010 0.000 0.941 132 T HN 0.098 nan 8.240 nan 0.000 0.487 133 L N 1.383 122.607 121.223 0.001 0.000 2.299 133 L HA 0.731 5.071 4.340 -0.000 0.000 0.268 133 L C 0.942 177.809 176.870 -0.005 0.000 1.012 133 L CA -1.152 53.685 54.840 -0.005 0.000 0.816 133 L CB 0.611 42.664 42.059 -0.011 0.000 1.355 133 L HN 0.765 nan 8.230 nan 0.000 0.457 134 A N 0.446 123.260 122.820 -0.010 0.000 2.492 134 A HA 0.250 4.570 4.320 -0.000 0.000 0.236 134 A C 0.272 177.848 177.584 -0.013 0.000 1.078 134 A CA -0.144 51.886 52.037 -0.012 0.000 0.773 134 A CB -0.303 18.687 19.000 -0.017 0.000 1.023 134 A HN 0.546 nan 8.150 nan 0.000 0.504 135 I N 1.622 122.185 120.570 -0.011 0.000 2.648 135 I HA 0.382 4.552 4.170 -0.000 0.000 0.284 135 I C 1.283 177.387 176.117 -0.021 0.000 1.153 135 I CA 1.640 62.934 61.300 -0.010 0.000 1.426 135 I CB -0.283 37.713 38.000 -0.006 0.000 1.381 135 I HN 1.177 nan 8.210 nan 0.000 0.571 136 G N 4.126 112.914 108.800 -0.020 0.000 2.615 136 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 136 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 136 G C 0.662 175.526 174.900 -0.061 0.000 1.339 136 G CA 0.034 45.113 45.100 -0.035 0.000 0.884 136 G HN 0.889 nan 8.290 nan 0.000 0.559 137 A N -0.930 121.817 122.820 -0.122 0.000 1.917 137 A HA 0.039 4.359 4.320 -0.000 0.000 0.219 137 A C 2.824 180.274 177.584 -0.223 0.000 1.182 137 A CA 3.401 55.271 52.037 -0.278 0.000 0.633 137 A CB -0.983 17.652 19.000 -0.608 0.000 0.819 137 A HN 1.632 nan 8.150 nan 0.000 0.448 138 S N -0.639 114.969 115.700 -0.154 0.000 2.370 138 S HA -0.091 4.379 4.470 -0.000 0.000 0.226 138 S C 2.038 176.601 174.600 -0.061 0.000 1.033 138 S CA 1.231 59.375 58.200 -0.095 0.000 1.011 138 S CB -0.643 62.519 63.200 -0.063 0.000 0.852 138 S HN 0.807 nan 8.310 nan 0.000 0.457 139 G N 1.024 109.794 108.800 -0.050 0.000 2.408 139 G HA2 0.003 3.963 3.960 -0.000 0.000 0.217 139 G HA3 0.003 3.963 3.960 -0.000 0.000 0.217 139 G C 1.543 176.426 174.900 -0.027 0.000 1.150 139 G CA 0.837 45.919 45.100 -0.030 0.000 0.776 139 G HN 0.569 nan 8.290 nan 0.000 0.542 140 A N 0.787 123.593 122.820 -0.024 0.000 1.877 140 A HA -0.000 4.320 4.320 -0.000 0.000 0.216 140 A C 2.203 179.777 177.584 -0.018 0.000 1.186 140 A CA 2.110 54.144 52.037 -0.005 0.000 0.620 140 A CB -0.428 18.590 19.000 0.030 0.000 0.822 140 A HN 0.394 nan 8.150 nan 0.000 0.443 141 K N -0.538 119.849 120.400 -0.022 0.000 2.057 141 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 141 K C 1.611 178.165 176.600 -0.077 0.000 1.049 141 K CA 1.635 57.901 56.287 -0.035 0.000 0.931 141 K CB -0.204 32.286 32.500 -0.017 0.000 0.714 141 K HN 0.385 nan 8.250 nan 0.000 0.440 142 N N 0.644 119.309 118.700 -0.059 0.000 2.309 142 N HA -0.091 4.649 4.740 -0.000 0.000 0.182 142 N C 1.504 176.971 175.510 -0.072 0.000 1.018 142 N CA 1.137 54.148 53.050 -0.066 0.000 0.876 142 N CB -0.246 38.219 38.487 -0.037 0.000 0.972 142 N HN 0.311 nan 8.380 nan 0.000 0.434 143 A N 0.750 123.537 122.820 -0.055 0.000 1.930 143 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 143 A C 2.319 179.859 177.584 -0.073 0.000 1.175 143 A CA 1.751 53.760 52.037 -0.046 0.000 0.627 143 A CB -0.705 18.280 19.000 -0.024 0.000 0.815 143 A HN 0.292 nan 8.150 nan 0.000 0.443 144 A N -0.339 122.420 122.820 -0.101 0.000 1.898 144 A HA 0.014 4.334 4.320 -0.000 0.000 0.216 144 A C 2.160 179.628 177.584 -0.192 0.000 1.181 144 A CA 1.395 53.344 52.037 -0.146 0.000 0.620 144 A CB -0.558 18.340 19.000 -0.171 0.000 0.819 144 A HN 0.452 nan 8.150 nan 0.000 0.442 145 L N -1.064 120.023 121.223 -0.227 0.000 2.056 145 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 145 L C 2.521 179.285 176.870 -0.175 0.000 1.078 145 L CA 0.992 55.663 54.840 -0.282 0.000 0.749 145 L CB -0.412 41.457 42.059 -0.317 0.000 0.901 145 L HN 0.450 nan 8.230 nan 0.000 0.433 146 L N 0.054 121.207 121.223 -0.117 0.000 2.056 146 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 146 L C 2.601 179.430 176.870 -0.069 0.000 1.078 146 L CA 2.001 56.797 54.840 -0.074 0.000 0.749 146 L CB -0.785 41.247 42.059 -0.045 0.000 0.901 146 L HN 0.146 nan 8.230 nan 0.000 0.433 147 A N -0.585 122.191 122.820 -0.073 0.000 1.933 147 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 147 A C 2.439 179.972 177.584 -0.086 0.000 1.175 147 A CA 1.739 53.742 52.037 -0.057 0.000 0.628 147 A CB -1.057 17.911 19.000 -0.052 0.000 0.814 147 A HN 0.561 nan 8.150 nan 0.000 0.444 148 A N 0.352 123.095 122.820 -0.128 0.000 1.898 148 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 148 A C 2.498 179.995 177.584 -0.144 0.000 1.181 148 A CA 2.221 54.169 52.037 -0.149 0.000 0.620 148 A CB -0.981 17.899 19.000 -0.201 0.000 0.819 148 A HN 1.023 nan 8.150 nan 0.000 0.442 149 S N -0.175 115.452 115.700 -0.122 0.000 2.419 149 S HA -0.073 4.397 4.470 -0.000 0.000 0.233 149 S C 1.816 176.354 174.600 -0.103 0.000 1.016 149 S CA 1.325 59.466 58.200 -0.098 0.000 0.974 149 S CB -0.646 62.515 63.200 -0.066 0.000 0.786 149 S HN 0.482 nan 8.310 nan 0.000 0.492 150 I N 1.096 121.611 120.570 -0.091 0.000 2.235 150 I HA -0.061 4.109 4.170 -0.000 0.000 0.241 150 I C 2.369 178.328 176.117 -0.263 0.000 1.085 150 I CA 0.999 62.265 61.300 -0.055 0.000 1.378 150 I CB -0.326 37.692 38.000 0.030 0.000 1.076 150 I HN 0.261 nan 8.210 nan 0.000 0.415 151 L N 0.665 121.707 121.223 -0.301 0.000 2.131 151 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 151 L C 2.759 179.197 176.870 -0.720 0.000 1.092 151 L CA 1.125 55.633 54.840 -0.553 0.000 0.759 151 L CB -0.719 41.208 42.059 -0.221 0.000 0.903 151 L HN 0.237 nan 8.230 nan 0.000 0.435 152 A N 0.118 122.694 122.820 -0.406 0.000 2.070 152 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 152 A C 2.211 179.616 177.584 -0.298 0.000 1.159 152 A CA 1.145 53.014 52.037 -0.281 0.000 0.656 152 A CB -0.628 18.279 19.000 -0.156 0.000 0.800 152 A HN 0.411 nan 8.150 nan 0.000 0.453 153 L N -1.863 119.115 121.223 -0.408 0.000 2.265 153 L HA -0.163 4.177 4.340 -0.000 0.000 0.215 153 L C 1.457 178.342 176.870 0.026 0.000 1.117 153 L CA 1.170 55.928 54.840 -0.137 0.000 0.782 153 L CB -0.440 41.679 42.059 0.101 0.000 0.914 153 L HN 0.793 nan 8.230 nan 0.000 0.441 154 Y N -3.946 116.355 120.300 0.002 0.000 2.717 154 Y HA 0.377 4.927 4.550 -0.000 0.000 0.250 154 Y C 0.420 176.323 175.900 0.004 0.000 1.149 154 Y CA -0.885 57.217 58.100 0.003 0.000 1.211 154 Y CB -0.002 38.460 38.460 0.003 0.000 1.289 154 Y HN -0.055 nan 8.280 nan 0.000 0.552 155 N N 2.175 120.818 118.700 -0.095 0.000 2.664 155 N HA 0.292 5.032 4.740 -0.000 0.000 0.257 155 N C -2.546 172.937 175.510 -0.045 0.000 1.108 155 N CA -2.311 50.709 53.050 -0.050 0.000 0.822 155 N CB 1.832 40.265 38.487 -0.090 0.000 1.199 155 N HN -0.086 nan 8.380 nan 0.000 0.529 156 P HA -0.128 nan 4.420 nan 0.000 0.215 156 P C 1.040 178.335 177.300 -0.007 0.000 1.157 156 P CA 1.613 64.709 63.100 -0.005 0.000 0.874 156 P CB 0.369 32.074 31.700 0.009 0.000 0.790 157 A N -0.671 122.147 122.820 -0.003 0.000 1.877 157 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 157 A C 2.165 179.746 177.584 -0.005 0.000 1.186 157 A CA 1.758 53.795 52.037 0.001 0.000 0.620 157 A CB -1.715 17.288 19.000 0.006 0.000 0.822 157 A HN 0.189 nan 8.150 nan 0.000 0.443 158 L N -0.199 121.011 121.223 -0.021 0.000 2.083 158 L HA -0.042 4.298 4.340 -0.000 0.000 0.209 158 L C 2.603 179.451 176.870 -0.037 0.000 1.083 158 L CA 2.174 56.994 54.840 -0.033 0.000 0.752 158 L CB -0.846 41.176 42.059 -0.062 0.000 0.899 158 L HN 0.348 nan 8.230 nan 0.000 0.433 159 A N -0.311 122.482 122.820 -0.045 0.000 1.908 159 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 159 A C 2.467 180.047 177.584 -0.006 0.000 1.181 159 A CA 1.978 53.993 52.037 -0.037 0.000 0.627 159 A CB -1.183 17.795 19.000 -0.038 0.000 0.818 159 A HN 0.603 nan 8.150 nan 0.000 0.445 160 A N -0.359 122.462 122.820 0.003 0.000 1.898 160 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 160 A C 2.244 179.849 177.584 0.035 0.000 1.181 160 A CA 1.363 53.410 52.037 0.018 0.000 0.620 160 A CB -0.437 18.573 19.000 0.016 0.000 0.819 160 A HN 0.545 nan 8.150 nan 0.000 0.442 161 R N -1.155 119.366 120.500 0.034 0.000 2.092 161 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 161 R C 2.056 178.417 176.300 0.101 0.000 1.119 161 R CA 1.335 57.472 56.100 0.062 0.000 0.970 161 R CB -0.545 29.784 30.300 0.048 0.000 0.864 161 R HN 0.489 nan 8.270 nan 0.000 0.440 162 L N 1.557 122.816 121.223 0.059 0.000 2.056 162 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 162 L C 2.246 179.198 176.870 0.137 0.000 1.078 162 L CA 1.901 56.785 54.840 0.073 0.000 0.749 162 L CB -0.485 41.566 42.059 -0.014 0.000 0.901 162 L HN 0.024 nan 8.230 nan 0.000 0.433 163 E N -0.725 119.526 120.200 0.085 0.000 2.058 163 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 163 E C 1.986 178.643 176.600 0.095 0.000 0.997 163 E CA 2.235 58.682 56.400 0.078 0.000 0.801 163 E CB -0.611 29.115 29.700 0.044 0.000 0.746 163 E HN 0.498 nan 8.360 nan 0.000 0.450 164 T N -0.351 114.261 114.554 0.095 0.000 2.746 164 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 164 T C 1.221 175.979 174.700 0.096 0.000 1.039 164 T CA 1.367 63.512 62.100 0.076 0.000 1.142 164 T CB -0.641 68.268 68.868 0.068 0.000 0.866 164 T HN 0.426 nan 8.240 nan 0.000 0.444 165 W N 2.209 123.503 121.300 -0.009 0.000 2.355 165 W HA -0.126 4.534 4.660 -0.000 0.000 0.309 165 W C 2.387 178.900 176.519 -0.010 0.000 1.206 165 W CA 0.921 58.260 57.345 -0.010 0.000 1.284 165 W CB 0.017 29.470 29.460 -0.012 0.000 1.145 165 W HN -0.059 nan 8.180 nan 0.000 0.502 166 R N 0.156 120.881 120.500 0.374 0.000 2.096 166 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 166 R C 2.177 178.497 176.300 0.034 0.000 1.127 166 R CA 1.518 57.763 56.100 0.241 0.000 0.968 166 R CB -1.643 28.785 30.300 0.212 0.000 0.861 166 R HN 0.337 nan 8.270 nan 0.000 0.440 167 A N 1.106 123.938 122.820 0.020 0.000 1.898 167 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 167 A C 2.172 179.708 177.584 -0.080 0.000 1.181 167 A CA 1.048 53.073 52.037 -0.021 0.000 0.620 167 A CB -0.446 18.552 19.000 -0.005 0.000 0.819 167 A HN 0.215 nan 8.150 nan 0.000 0.442 168 L N -0.174 120.965 121.223 -0.139 0.000 2.093 168 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 168 L C 2.486 179.200 176.870 -0.259 0.000 1.085 168 L CA 2.553 57.273 54.840 -0.200 0.000 0.755 168 L CB -0.766 41.138 42.059 -0.259 0.000 0.904 168 L HN 0.613 nan 8.230 nan 0.000 0.435 169 Q N -1.202 118.376 119.800 -0.369 0.000 2.061 169 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 169 Q C 1.902 177.800 176.000 -0.170 0.000 0.984 169 Q CA 2.647 58.239 55.803 -0.352 0.000 0.846 169 Q CB -0.171 28.329 28.738 -0.397 0.000 0.902 169 Q HN 0.550 nan 8.270 nan 0.000 0.421 170 T N 0.557 115.045 114.554 -0.111 0.000 2.674 170 T HA -0.115 4.235 4.350 -0.000 0.000 0.265 170 T C 1.786 176.448 174.700 -0.063 0.000 1.039 170 T CA 1.386 63.449 62.100 -0.062 0.000 1.150 170 T CB -0.460 68.388 68.868 -0.033 0.000 0.864 170 T HN 0.493 nan 8.240 nan 0.000 0.427 171 A N 1.137 123.915 122.820 -0.070 0.000 1.972 171 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 171 A C 2.487 180.031 177.584 -0.066 0.000 1.169 171 A CA 1.651 53.652 52.037 -0.060 0.000 0.635 171 A CB -0.612 18.353 19.000 -0.058 0.000 0.810 171 A HN 0.436 nan 8.150 nan 0.000 0.446 172 S N -0.561 115.085 115.700 -0.090 0.000 2.522 172 S HA 0.067 4.537 4.470 -0.000 0.000 0.227 172 S C 0.627 175.185 174.600 -0.069 0.000 0.986 172 S CA 0.095 58.243 58.200 -0.086 0.000 0.929 172 S CB -0.278 62.851 63.200 -0.119 0.000 0.769 172 S HN 0.270 nan 8.310 nan 0.000 0.529 173 V N 4.423 124.299 119.914 -0.063 0.000 2.493 173 V HA 0.094 4.214 4.120 -0.000 0.000 0.292 173 V C -1.866 174.206 176.094 -0.037 0.000 1.016 173 V CA -1.352 60.920 62.300 -0.047 0.000 1.097 173 V CB -0.302 31.498 31.823 -0.039 0.000 0.947 173 V HN 0.212 nan 8.190 nan 0.000 0.479 174 P HA 0.189 nan 4.420 nan 0.000 0.271 174 P C 0.618 177.905 177.300 -0.021 0.000 1.233 174 P CA -0.316 62.768 63.100 -0.026 0.000 0.789 174 P CB 0.513 32.199 31.700 -0.023 0.000 0.951 175 N N -0.952 117.737 118.700 -0.018 0.000 2.392 175 N HA 0.021 4.761 4.740 -0.000 0.000 0.177 175 N C 0.034 175.536 175.510 -0.013 0.000 1.066 175 N CA 0.544 53.585 53.050 -0.015 0.000 0.895 175 N CB 0.165 38.643 38.487 -0.014 0.000 0.988 175 N HN 0.504 nan 8.380 nan 0.000 0.457 176 S N 0.380 116.072 115.700 -0.013 0.000 2.556 176 S HA 0.566 5.036 4.470 -0.000 0.000 0.271 176 S C -2.949 171.644 174.600 -0.012 0.000 1.135 176 S CA -1.107 57.086 58.200 -0.011 0.000 0.858 176 S CB 2.314 65.508 63.200 -0.010 0.000 1.114 176 S HN -0.095 nan 8.310 nan 0.000 0.468 177 P HA 0.433 nan 4.420 nan 0.000 0.274 177 P C -0.492 176.802 177.300 -0.010 0.000 1.231 177 P CA -0.521 62.573 63.100 -0.010 0.000 0.790 177 P CB 0.424 32.119 31.700 -0.009 0.000 0.951 178 I N 0.000 120.564 120.570 -0.010 0.000 2.984 178 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 178 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 178 I CB 0.000 37.994 38.000 -0.009 0.000 1.214 178 I HN 0.000 nan 8.210 nan 0.000 0.494