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 3jrt_1_A DATA FIRST_RESID 0 DATA SEQUENCE GVKXSDKWIE IEEILSGLIG DLTIAVTVLK DYEGKAFLRE PQHQTKRQCI DATA SEQUENCE WRLCVYSIVI NCRKYVELNQ KYGKEXXXXI PGHNHIRGVY NNEINKNTAI DATA SEQUENCE KKLRNHCVAH VSDKSKYLKP AEVQEEIIKX FDGNFADEFL DWICPDNIST DATA SEQUENCE TDKSESLVGV IELLRDAVSA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 0 G C 0.000 174.904 174.900 0.007 0.000 0.946 0 G CA 0.000 45.103 45.100 0.006 0.000 0.502 1 V N 1.034 120.952 119.914 0.008 0.000 2.904 1 V HA 0.695 4.820 4.120 0.008 0.000 0.305 1 V C 0.400 176.500 176.094 0.011 0.000 1.067 1 V CA 0.164 62.470 62.300 0.009 0.000 1.044 1 V CB 1.111 32.940 31.823 0.009 0.000 1.050 1 V HN 1.136 nan 8.190 nan 0.000 0.475 5 D N 2.351 122.772 120.400 0.035 0.000 2.733 5 D HA -0.164 4.481 4.640 0.008 0.000 0.232 5 D C 0.896 177.187 176.300 -0.015 0.000 1.161 5 D CA 1.230 55.259 54.000 0.048 0.000 0.653 5 D CB -0.900 39.924 40.800 0.039 0.000 1.052 5 D HN 0.678 nan 8.370 nan 0.000 0.424 6 K N -0.988 119.340 120.400 -0.119 0.000 2.059 6 K HA -0.213 4.112 4.320 0.008 0.000 0.212 6 K C 1.943 178.290 176.600 -0.421 0.000 1.050 6 K CA 2.073 58.132 56.287 -0.380 0.000 0.927 6 K CB -0.226 31.848 32.500 -0.710 0.000 0.714 6 K HN 0.391 nan 8.250 nan 0.000 0.447 7 W N 0.850 122.055 121.300 -0.158 0.000 2.402 7 W HA -0.009 4.655 4.660 0.005 0.000 0.286 7 W C 1.881 178.339 176.519 -0.102 0.000 1.221 7 W CA 0.320 57.577 57.345 -0.145 0.000 1.257 7 W CB -0.259 29.140 29.460 -0.101 0.000 1.120 7 W HN 0.011 nan 8.180 nan 0.000 0.551 8 I N 0.379 121.020 120.570 0.118 0.000 2.179 8 I HA -0.300 3.875 4.170 0.008 0.000 0.242 8 I C 2.590 178.717 176.117 0.016 0.000 1.088 8 I CA 1.872 63.209 61.300 0.062 0.000 1.357 8 I CB -0.556 37.472 38.000 0.047 0.000 1.051 8 I HN 0.090 nan 8.210 nan 0.000 0.409 9 E N 1.767 121.951 120.200 -0.026 0.000 2.047 9 E HA -0.226 4.129 4.350 0.008 0.000 0.191 9 E C 2.328 178.903 176.600 -0.042 0.000 0.987 9 E CA 1.409 57.792 56.400 -0.029 0.000 0.799 9 E CB -0.123 29.557 29.700 -0.034 0.000 0.752 9 E HN 0.468 nan 8.360 nan 0.000 0.449 10 I N 1.482 121.978 120.570 -0.123 0.000 2.179 10 I HA -0.248 3.927 4.170 0.008 0.000 0.242 10 I C 2.871 178.978 176.117 -0.016 0.000 1.088 10 I CA 1.320 62.547 61.300 -0.122 0.000 1.357 10 I CB -0.421 37.398 38.000 -0.302 0.000 1.051 10 I HN 0.251 nan 8.210 nan 0.000 0.409 11 E N 1.330 121.544 120.200 0.024 0.000 2.085 11 E HA -0.261 4.094 4.350 0.008 0.000 0.194 11 E C 1.938 178.552 176.600 0.024 0.000 0.994 11 E CA 1.649 58.073 56.400 0.040 0.000 0.801 11 E CB -0.021 29.710 29.700 0.052 0.000 0.743 11 E HN 0.530 nan 8.360 nan 0.000 0.453 12 E N 0.178 120.389 120.200 0.018 0.000 2.038 12 E HA -0.178 4.177 4.350 0.008 0.000 0.195 12 E C 2.400 179.011 176.600 0.019 0.000 1.000 12 E CA 1.428 57.838 56.400 0.017 0.000 0.803 12 E CB -0.176 29.533 29.700 0.015 0.000 0.750 12 E HN 0.322 nan 8.360 nan 0.000 0.448 13 I N 1.044 121.627 120.570 0.021 0.000 2.179 13 I HA -0.295 3.880 4.170 0.008 0.000 0.242 13 I C 2.418 178.556 176.117 0.036 0.000 1.088 13 I CA 0.954 62.272 61.300 0.031 0.000 1.357 13 I CB -0.242 37.781 38.000 0.038 0.000 1.051 13 I HN 0.123 nan 8.210 nan 0.000 0.409 14 L N -0.144 121.100 121.223 0.034 0.000 2.012 14 L HA -0.241 4.104 4.340 0.008 0.000 0.210 14 L C 2.708 179.592 176.870 0.023 0.000 1.073 14 L CA 1.396 56.260 54.840 0.039 0.000 0.748 14 L CB -0.607 41.474 42.059 0.036 0.000 0.891 14 L HN 0.190 nan 8.230 nan 0.000 0.431 15 S N -0.105 115.605 115.700 0.016 0.000 2.368 15 S HA -0.132 4.343 4.470 0.008 0.000 0.225 15 S C 2.004 176.608 174.600 0.007 0.000 1.030 15 S CA 1.225 59.429 58.200 0.007 0.000 0.999 15 S CB -0.583 62.622 63.200 0.008 0.000 0.844 15 S HN 0.624 nan 8.310 nan 0.000 0.459 16 G N 1.653 110.461 108.800 0.015 0.000 2.418 16 G HA2 -0.140 3.825 3.960 0.008 0.000 0.217 16 G HA3 -0.140 3.825 3.960 0.008 0.000 0.217 16 G C 1.347 176.258 174.900 0.017 0.000 1.158 16 G CA 0.605 45.715 45.100 0.016 0.000 0.771 16 G HN 0.423 nan 8.290 nan 0.000 0.545 17 L N 0.024 121.262 121.223 0.025 0.000 2.012 17 L HA -0.092 4.253 4.340 0.008 0.000 0.210 17 L C 2.885 179.751 176.870 -0.006 0.000 1.073 17 L CA 0.898 55.753 54.840 0.026 0.000 0.748 17 L CB -0.391 41.701 42.059 0.055 0.000 0.891 17 L HN 0.203 nan 8.230 nan 0.000 0.431 18 I N -0.316 120.244 120.570 -0.018 0.000 2.163 18 I HA -0.249 3.926 4.170 0.008 0.000 0.243 18 I C 2.566 178.662 176.117 -0.034 0.000 1.085 18 I CA 1.652 62.927 61.300 -0.043 0.000 1.347 18 I CB -0.753 37.221 38.000 -0.043 0.000 1.044 18 I HN 0.289 nan 8.210 nan 0.000 0.408 19 G N -0.028 108.762 108.800 -0.018 0.000 2.394 19 G HA2 -0.189 3.776 3.960 0.008 0.000 0.215 19 G HA3 -0.189 3.776 3.960 0.008 0.000 0.215 19 G C 1.253 176.149 174.900 -0.006 0.000 1.165 19 G CA 0.701 45.794 45.100 -0.012 0.000 0.784 19 G HN 0.274 nan 8.290 nan 0.000 0.535 20 D N 0.552 120.953 120.400 0.002 0.000 2.123 20 D HA -0.023 4.622 4.640 0.008 0.000 0.200 20 D C 2.628 178.933 176.300 0.009 0.000 0.976 20 D CA 0.383 54.390 54.000 0.012 0.000 0.831 20 D CB -0.193 40.621 40.800 0.024 0.000 0.974 20 D HN 0.275 nan 8.370 nan 0.000 0.469 21 L N 0.574 121.795 121.223 -0.004 0.000 2.056 21 L HA -0.117 4.228 4.340 0.008 0.000 0.207 21 L C 2.465 179.320 176.870 -0.025 0.000 1.078 21 L CA 1.068 55.899 54.840 -0.015 0.000 0.749 21 L CB -0.505 41.524 42.059 -0.051 0.000 0.901 21 L HN 0.003 nan 8.230 nan 0.000 0.433 22 T N -0.132 114.401 114.554 -0.035 0.000 2.777 22 T HA -0.170 4.185 4.350 0.008 0.000 0.266 22 T C 1.833 176.520 174.700 -0.021 0.000 1.040 22 T CA 1.336 63.414 62.100 -0.037 0.000 1.141 22 T CB -0.117 68.726 68.868 -0.041 0.000 0.868 22 T HN 0.126 nan 8.240 nan 0.000 0.444 23 I N 1.375 121.939 120.570 -0.011 0.000 2.353 23 I HA 0.080 4.255 4.170 0.008 0.000 0.248 23 I C 2.470 178.587 176.117 0.001 0.000 1.119 23 I CA 0.714 62.013 61.300 -0.003 0.000 1.417 23 I CB -0.638 37.364 38.000 0.004 0.000 1.078 23 I HN 0.160 nan 8.210 nan 0.000 0.421 24 A N -0.308 122.515 122.820 0.005 0.000 1.908 24 A HA -0.175 4.150 4.320 0.008 0.000 0.218 24 A C 2.377 179.953 177.584 -0.012 0.000 1.181 24 A CA 2.250 54.289 52.037 0.005 0.000 0.627 24 A CB -1.240 17.776 19.000 0.027 0.000 0.818 24 A HN 0.306 nan 8.150 nan 0.000 0.445 25 V N -0.496 119.415 119.914 -0.004 0.000 2.307 25 V HA -0.208 3.917 4.120 0.008 0.000 0.245 25 V C 2.753 178.830 176.094 -0.027 0.000 1.045 25 V CA 2.438 64.733 62.300 -0.009 0.000 1.024 25 V CB -1.209 30.614 31.823 0.001 0.000 0.651 25 V HN 0.610 nan 8.190 nan 0.000 0.449 26 T N 0.027 114.568 114.554 -0.021 0.000 2.708 26 T HA -0.178 4.177 4.350 0.008 0.000 0.266 26 T C 1.970 176.661 174.700 -0.016 0.000 1.037 26 T CA 1.731 63.818 62.100 -0.022 0.000 1.146 26 T CB -0.280 68.577 68.868 -0.018 0.000 0.865 26 T HN 0.255 nan 8.240 nan 0.000 0.435 27 V N 1.543 121.461 119.914 0.006 0.000 2.287 27 V HA -0.137 3.988 4.120 0.008 0.000 0.248 27 V C 2.419 178.560 176.094 0.078 0.000 1.053 27 V CA 1.417 63.757 62.300 0.066 0.000 1.027 27 V CB -0.693 31.174 31.823 0.072 0.000 0.646 27 V HN 0.313 nan 8.190 nan 0.000 0.447 28 L N 0.173 121.363 121.223 -0.055 0.000 2.017 28 L HA -0.173 4.172 4.340 0.008 0.000 0.208 28 L C 2.378 179.158 176.870 -0.151 0.000 1.073 28 L CA 2.013 56.729 54.840 -0.207 0.000 0.745 28 L CB -0.846 40.992 42.059 -0.368 0.000 0.894 28 L HN 0.228 nan 8.230 nan 0.000 0.432 29 K N -0.637 119.701 120.400 -0.102 0.000 2.097 29 K HA -0.215 4.110 4.320 0.008 0.000 0.206 29 K C 1.914 178.479 176.600 -0.058 0.000 1.049 29 K CA 1.404 57.650 56.287 -0.068 0.000 0.933 29 K CB -0.361 32.111 32.500 -0.047 0.000 0.717 29 K HN 0.425 nan 8.250 nan 0.000 0.442 30 D N 0.309 120.669 120.400 -0.065 0.000 2.106 30 D HA -0.210 4.435 4.640 0.008 0.000 0.191 30 D C 1.688 177.864 176.300 -0.207 0.000 0.997 30 D CA 1.643 55.556 54.000 -0.145 0.000 0.834 30 D CB -0.202 40.483 40.800 -0.192 0.000 0.956 30 D HN 0.244 nan 8.370 nan 0.000 0.448 31 Y N 0.585 120.827 120.300 -0.096 0.000 2.242 31 Y HA -0.017 4.538 4.550 0.008 0.000 0.291 31 Y C 2.494 178.333 175.900 -0.102 0.000 1.137 31 Y CA 1.084 59.120 58.100 -0.107 0.000 1.181 31 Y CB -0.025 38.366 38.460 -0.114 0.000 0.989 31 Y HN -0.004 nan 8.280 nan 0.000 0.527 32 E N -0.402 119.827 120.200 0.048 0.000 2.333 32 E HA -0.108 4.246 4.350 0.008 0.000 0.198 32 E C 2.235 178.833 176.600 -0.003 0.000 1.007 32 E CA 0.904 57.334 56.400 0.050 0.000 0.845 32 E CB -0.479 29.259 29.700 0.063 0.000 0.766 32 E HN 0.521 nan 8.360 nan 0.000 0.507 33 G N 0.809 109.585 108.800 -0.040 0.000 2.848 33 G HA2 -0.122 3.843 3.960 0.008 0.000 0.208 33 G HA3 -0.122 3.843 3.960 0.008 0.000 0.208 33 G C 0.535 175.406 174.900 -0.049 0.000 1.152 33 G CA -0.119 44.954 45.100 -0.046 0.000 0.789 33 G HN 0.071 nan 8.290 nan 0.000 0.531 34 K N 1.181 121.526 120.400 -0.091 0.000 2.290 34 K HA 0.487 4.812 4.320 0.008 0.000 0.250 34 K C 1.318 177.792 176.600 -0.209 0.000 1.092 34 K CA -0.200 56.008 56.287 -0.131 0.000 1.006 34 K CB 1.485 33.833 32.500 -0.253 0.000 1.549 34 K HN 0.034 nan 8.250 nan 0.000 0.436 35 A N 3.026 125.829 122.820 -0.028 0.000 1.958 35 A HA -0.239 4.086 4.320 0.008 0.000 0.221 35 A C 1.822 179.413 177.584 0.011 0.000 1.178 35 A CA 1.710 53.752 52.037 0.009 0.000 0.642 35 A CB -0.814 18.228 19.000 0.069 0.000 0.816 35 A HN 0.842 nan 8.150 nan 0.000 0.453 36 F N -0.651 119.323 119.950 0.040 0.000 2.333 36 F HA -0.017 4.515 4.527 0.008 0.000 0.300 36 F C 1.437 177.299 175.800 0.105 0.000 1.083 36 F CA 1.010 59.053 58.000 0.071 0.000 1.395 36 F CB -0.656 38.374 39.000 0.050 0.000 1.056 36 F HN 0.100 nan 8.300 nan 0.000 0.529 37 L N 0.247 121.071 121.223 -0.664 0.000 2.551 37 L HA 0.020 4.365 4.340 0.008 0.000 0.228 37 L C 2.030 178.872 176.870 -0.048 0.000 1.153 37 L CA 0.693 55.286 54.840 -0.412 0.000 0.851 37 L CB -0.496 41.286 42.059 -0.463 0.000 0.959 37 L HN 0.164 nan 8.230 nan 0.000 0.451 38 R N -0.311 120.185 120.500 -0.007 0.000 2.317 38 R HA 0.083 4.428 4.340 0.008 0.000 0.208 38 R C 0.155 176.493 176.300 0.064 0.000 0.914 38 R CA -0.074 56.045 56.100 0.030 0.000 1.060 38 R CB 0.177 30.489 30.300 0.021 0.000 1.015 38 R HN 0.395 nan 8.270 nan 0.000 0.498 39 E N 0.556 120.835 120.200 0.132 0.000 2.373 39 E HA 0.037 4.392 4.350 0.008 0.000 0.263 39 E C -1.801 174.834 176.600 0.059 0.000 1.073 39 E CA -1.953 54.516 56.400 0.115 0.000 0.894 39 E CB 0.795 30.602 29.700 0.179 0.000 1.008 39 E HN -0.147 nan 8.360 nan 0.000 0.420 40 P HA -0.243 nan 4.420 nan 0.000 0.216 40 P C 1.198 178.465 177.300 -0.055 0.000 1.150 40 P CA 1.230 64.319 63.100 -0.018 0.000 0.837 40 P CB 0.135 31.822 31.700 -0.022 0.000 0.786 41 Q N -1.301 118.418 119.800 -0.136 0.000 2.488 41 Q HA -0.164 4.181 4.340 0.008 0.000 0.211 41 Q C 0.675 176.500 176.000 -0.290 0.000 0.967 41 Q CA 1.501 57.167 55.803 -0.229 0.000 0.926 41 Q CB -0.929 27.631 28.738 -0.298 0.000 0.992 41 Q HN 0.447 nan 8.270 nan 0.000 0.506 42 H N 0.184 119.285 119.070 0.053 0.000 2.592 42 H HA 0.272 4.833 4.556 0.008 0.000 0.279 42 H C 1.170 176.510 175.328 0.020 0.000 1.089 42 H CA -0.151 55.928 56.048 0.052 0.000 1.150 42 H CB 0.596 30.400 29.762 0.071 0.000 1.575 42 H HN 0.385 nan 8.280 nan 0.000 0.547 43 Q N 0.323 120.169 119.800 0.077 0.000 2.061 43 Q HA -0.111 4.234 4.340 0.008 0.000 0.204 43 Q C 1.689 177.708 176.000 0.030 0.000 0.984 43 Q CA 2.128 57.951 55.803 0.032 0.000 0.846 43 Q CB 0.135 28.870 28.738 -0.005 0.000 0.902 43 Q HN 0.304 nan 8.270 nan 0.000 0.421 44 T N 1.191 115.767 114.554 0.036 0.000 2.684 44 T HA -0.218 4.137 4.350 0.008 0.000 0.267 44 T C 1.723 176.450 174.700 0.045 0.000 1.036 44 T CA 1.685 63.805 62.100 0.034 0.000 1.148 44 T CB -0.214 68.676 68.868 0.035 0.000 0.863 44 T HN 0.286 nan 8.240 nan 0.000 0.436 45 K N 1.045 121.488 120.400 0.072 0.000 2.026 45 K HA -0.116 4.209 4.320 0.008 0.000 0.208 45 K C 2.535 179.158 176.600 0.038 0.000 1.048 45 K CA 1.297 57.618 56.287 0.058 0.000 0.929 45 K CB -0.140 32.416 32.500 0.094 0.000 0.713 45 K HN 0.146 nan 8.250 nan 0.000 0.439 46 R N 0.665 121.204 120.500 0.065 0.000 2.083 46 R HA -0.185 4.160 4.340 0.008 0.000 0.237 46 R C 2.365 178.761 176.300 0.161 0.000 1.137 46 R CA 2.111 58.272 56.100 0.102 0.000 0.951 46 R CB -0.147 30.204 30.300 0.086 0.000 0.851 46 R HN 0.385 nan 8.270 nan 0.000 0.434 47 Q N -0.610 119.230 119.800 0.066 0.000 2.135 47 Q HA -0.209 4.135 4.340 0.008 0.000 0.204 47 Q C 2.331 178.378 176.000 0.078 0.000 0.981 47 Q CA 1.726 57.560 55.803 0.050 0.000 0.856 47 Q CB -0.084 28.648 28.738 -0.010 0.000 0.902 47 Q HN 0.479 nan 8.270 nan 0.000 0.425 48 C N -0.004 119.321 119.300 0.041 0.000 2.440 48 C HA -0.100 4.365 4.460 0.008 0.000 0.278 48 C C 2.464 177.439 174.990 -0.024 0.000 1.295 48 C CA 0.331 59.353 59.018 0.007 0.000 1.738 48 C CB -0.780 26.960 27.740 -0.000 0.000 1.987 48 C HN 0.485 nan 8.230 nan 0.000 0.492 49 I N -0.756 119.793 120.570 -0.035 0.000 2.179 49 I HA -0.227 3.948 4.170 0.008 0.000 0.242 49 I C 2.406 178.464 176.117 -0.099 0.000 1.088 49 I CA 1.753 62.969 61.300 -0.140 0.000 1.357 49 I CB -0.392 37.458 38.000 -0.249 0.000 1.051 49 I HN 0.419 nan 8.210 nan 0.000 0.409 50 W N 1.341 122.573 121.300 -0.113 0.000 2.338 50 W HA -0.140 4.524 4.660 0.008 0.000 0.304 50 W C 2.837 179.268 176.519 -0.148 0.000 1.212 50 W CA 1.175 58.469 57.345 -0.085 0.000 1.264 50 W CB -0.467 28.951 29.460 -0.069 0.000 1.142 50 W HN -0.035 nan 8.180 nan 0.000 0.512 51 R N -0.372 120.109 120.500 -0.032 0.000 2.073 51 R HA -0.160 4.185 4.340 0.008 0.000 0.234 51 R C 2.095 178.185 176.300 -0.350 0.000 1.134 51 R CA 1.554 57.409 56.100 -0.408 0.000 0.952 51 R CB -1.315 28.714 30.300 -0.451 0.000 0.850 51 R HN 0.169 nan 8.270 nan 0.000 0.433 52 L N 0.916 122.059 121.223 -0.133 0.000 1.997 52 L HA -0.270 4.075 4.340 0.008 0.000 0.216 52 L C 2.136 178.995 176.870 -0.019 0.000 1.074 52 L CA 1.873 56.689 54.840 -0.040 0.000 0.763 52 L CB -0.580 41.445 42.059 -0.056 0.000 0.890 52 L HN 0.205 nan 8.230 nan 0.000 0.434 53 C N -2.296 116.964 119.300 -0.065 0.000 2.486 53 C HA 0.002 4.467 4.460 0.008 0.000 0.279 53 C C 2.691 177.701 174.990 0.033 0.000 1.302 53 C CA 0.506 59.503 59.018 -0.036 0.000 1.720 53 C CB -0.630 27.037 27.740 -0.122 0.000 2.030 53 C HN 0.487 nan 8.230 nan 0.000 0.490 54 V N 0.243 120.176 119.914 0.032 0.000 2.295 54 V HA -0.227 3.898 4.120 0.008 0.000 0.246 54 V C 2.286 178.491 176.094 0.185 0.000 1.049 54 V CA 1.998 64.367 62.300 0.116 0.000 1.024 54 V CB -0.866 31.042 31.823 0.142 0.000 0.648 54 V HN 0.453 nan 8.190 nan 0.000 0.447 55 Y N 0.332 120.690 120.300 0.097 0.000 2.207 55 Y HA -0.224 4.330 4.550 0.008 0.000 0.287 55 Y C 2.959 178.899 175.900 0.066 0.000 1.156 55 Y CA 1.398 59.545 58.100 0.078 0.000 1.182 55 Y CB -1.230 37.269 38.460 0.065 0.000 0.979 55 Y HN 0.288 nan 8.280 nan 0.000 0.521 56 S N -0.156 115.674 115.700 0.218 0.000 2.355 56 S HA -0.130 4.345 4.470 0.008 0.000 0.222 56 S C 2.132 176.808 174.600 0.128 0.000 1.031 56 S CA 1.122 59.405 58.200 0.139 0.000 0.993 56 S CB -0.522 62.735 63.200 0.095 0.000 0.859 56 S HN 0.375 nan 8.310 nan 0.000 0.453 57 I N 2.073 122.725 120.570 0.138 0.000 2.151 57 I HA -0.202 3.973 4.170 0.008 0.000 0.243 57 I C 2.473 178.690 176.117 0.168 0.000 1.080 57 I CA 1.705 63.095 61.300 0.150 0.000 1.339 57 I CB -0.574 37.542 38.000 0.193 0.000 1.039 57 I HN 0.388 nan 8.210 nan 0.000 0.409 58 V N -1.031 118.991 119.914 0.179 0.000 2.427 58 V HA -0.196 3.929 4.120 0.008 0.000 0.248 58 V C 2.249 178.422 176.094 0.131 0.000 1.051 58 V CA 1.381 63.778 62.300 0.161 0.000 1.048 58 V CB -0.785 31.132 31.823 0.157 0.000 0.666 58 V HN 0.317 nan 8.190 nan 0.000 0.456 59 I N 1.294 121.936 120.570 0.119 0.000 2.208 59 I HA -0.209 3.966 4.170 0.008 0.000 0.245 59 I C 2.680 178.852 176.117 0.091 0.000 1.097 59 I CA 2.048 63.399 61.300 0.085 0.000 1.363 59 I CB -0.526 37.515 38.000 0.069 0.000 1.051 59 I HN 0.397 nan 8.210 nan 0.000 0.413 60 N N -0.130 118.630 118.700 0.100 0.000 2.300 60 N HA -0.097 4.648 4.740 0.008 0.000 0.179 60 N C 1.930 177.518 175.510 0.131 0.000 1.016 60 N CA 1.166 54.276 53.050 0.099 0.000 0.876 60 N CB -0.241 38.292 38.487 0.077 0.000 0.979 60 N HN 0.388 nan 8.380 nan 0.000 0.432 61 C N 1.367 120.754 119.300 0.145 0.000 2.413 61 C HA -0.019 4.446 4.460 0.008 0.000 0.276 61 C C 2.633 177.750 174.990 0.211 0.000 1.236 61 C CA 0.421 59.551 59.018 0.185 0.000 1.735 61 C CB -0.716 27.158 27.740 0.224 0.000 2.031 61 C HN 0.411 nan 8.230 nan 0.000 0.474 62 R N 1.276 121.870 120.500 0.157 0.000 2.081 62 R HA -0.066 4.279 4.340 0.008 0.000 0.235 62 R C 2.075 178.444 176.300 0.115 0.000 1.131 62 R CA 1.085 57.262 56.100 0.127 0.000 0.960 62 R CB -0.713 29.639 30.300 0.086 0.000 0.856 62 R HN 0.618 nan 8.270 nan 0.000 0.436 63 K N -0.325 120.141 120.400 0.110 0.000 2.103 63 K HA -0.201 4.124 4.320 0.008 0.000 0.207 63 K C 2.054 178.717 176.600 0.104 0.000 1.048 63 K CA 1.501 57.840 56.287 0.087 0.000 0.930 63 K CB -0.303 32.245 32.500 0.080 0.000 0.716 63 K HN 0.193 nan 8.250 nan 0.000 0.444 64 Y N 1.317 121.642 120.300 0.040 0.000 2.200 64 Y HA -0.241 4.314 4.550 0.007 0.000 0.290 64 Y C 1.928 177.855 175.900 0.045 0.000 1.137 64 Y CA 1.127 59.250 58.100 0.038 0.000 1.163 64 Y CB -0.197 38.285 38.460 0.037 0.000 0.988 64 Y HN -0.250 nan 8.280 nan 0.000 0.518 65 V N 0.913 120.905 119.914 0.129 0.000 2.295 65 V HA -0.303 3.822 4.120 0.008 0.000 0.246 65 V C 2.145 178.197 176.094 -0.070 0.000 1.049 65 V CA 2.371 64.684 62.300 0.022 0.000 1.024 65 V CB -0.719 31.175 31.823 0.117 0.000 0.648 65 V HN 0.429 nan 8.190 nan 0.000 0.447 66 E N -0.167 120.013 120.200 -0.033 0.000 2.110 66 E HA -0.249 4.106 4.350 0.008 0.000 0.193 66 E C 2.117 178.650 176.600 -0.113 0.000 0.988 66 E CA 1.299 57.662 56.400 -0.062 0.000 0.804 66 E CB -0.234 29.446 29.700 -0.034 0.000 0.745 66 E HN 0.427 nan 8.360 nan 0.000 0.458 67 L N 1.573 122.732 121.223 -0.106 0.000 2.017 67 L HA -0.181 4.164 4.340 0.008 0.000 0.208 67 L C 1.790 178.584 176.870 -0.127 0.000 1.073 67 L CA 1.591 56.379 54.840 -0.087 0.000 0.745 67 L CB -0.377 41.651 42.059 -0.052 0.000 0.894 67 L HN 0.048 nan 8.230 nan 0.000 0.432 68 N N -0.008 118.555 118.700 -0.229 0.000 2.069 68 N HA -0.255 4.490 4.740 0.008 0.000 0.191 68 N C 1.740 177.175 175.510 -0.126 0.000 1.031 68 N CA 1.841 54.773 53.050 -0.197 0.000 0.852 68 N CB -0.312 38.016 38.487 -0.264 0.000 1.018 68 N HN 0.699 nan 8.380 nan 0.000 0.423 69 Q N 0.456 120.179 119.800 -0.128 0.000 2.369 69 Q HA -0.054 4.290 4.340 0.008 0.000 0.206 69 Q C 1.634 177.529 176.000 -0.174 0.000 0.963 69 Q CA 1.208 56.943 55.803 -0.114 0.000 0.894 69 Q CB -0.040 28.646 28.738 -0.085 0.000 0.965 69 Q HN 0.210 nan 8.270 nan 0.000 0.475 70 K N -0.406 119.825 120.400 -0.281 0.000 2.323 70 K HA 0.011 4.335 4.320 0.008 0.000 0.197 70 K C -0.430 175.778 176.600 -0.653 0.000 1.043 70 K CA 0.287 56.258 56.287 -0.528 0.000 0.997 70 K CB 0.578 32.619 32.500 -0.765 0.000 0.807 70 K HN 0.171 nan 8.250 nan 0.000 0.497 71 Y N -0.324 119.903 120.300 -0.121 0.000 2.473 71 Y HA 0.319 4.873 4.550 0.007 0.000 0.345 71 Y C 0.875 176.713 175.900 -0.103 0.000 0.932 71 Y CA -1.141 56.872 58.100 -0.145 0.000 1.124 71 Y CB 0.875 39.209 38.460 -0.211 0.000 1.162 71 Y HN 0.059 nan 8.280 nan 0.000 0.629 72 G N 0.529 109.356 108.800 0.045 0.000 2.615 72 G HA2 -0.204 3.761 3.960 0.008 0.000 0.213 72 G HA3 -0.204 3.761 3.960 0.008 0.000 0.213 72 G C 1.126 176.067 174.900 0.069 0.000 1.135 72 G CA 0.156 45.283 45.100 0.045 0.000 0.772 72 G HN 0.376 nan 8.290 nan 0.000 0.542 73 K N 1.050 121.497 120.400 0.078 0.000 2.743 73 K HA 0.092 4.417 4.320 0.008 0.000 0.219 73 K C 0.264 176.942 176.600 0.131 0.000 1.003 73 K CA 0.353 56.686 56.287 0.077 0.000 1.156 73 K CB -0.423 32.061 32.500 -0.026 0.000 0.932 73 K HN 0.730 nan 8.250 nan 0.000 0.490 80 P HA -0.162 nan 4.420 nan 0.000 0.224 80 P C 1.652 178.946 177.300 -0.011 0.000 1.138 80 P CA 1.790 64.911 63.100 0.035 0.000 0.780 80 P CB -0.323 31.399 31.700 0.037 0.000 0.755 81 G N -1.539 107.194 108.800 -0.112 0.000 2.516 81 G HA2 -0.249 3.716 3.960 0.008 0.000 0.221 81 G HA3 -0.249 3.716 3.960 0.008 0.000 0.221 81 G C 0.830 175.583 174.900 -0.245 0.000 1.107 81 G CA 0.783 45.754 45.100 -0.215 0.000 0.747 81 G HN 0.449 nan 8.290 nan 0.000 0.567 82 H N -1.598 117.514 119.070 0.069 0.000 2.784 82 H HA 0.195 4.757 4.556 0.010 0.000 0.273 82 H C 1.994 177.390 175.328 0.114 0.000 1.112 82 H CA -0.425 55.676 56.048 0.087 0.000 1.162 82 H CB 0.362 30.163 29.762 0.065 0.000 1.586 82 H HN 0.078 nan 8.280 nan 0.000 0.548 83 N N 1.066 119.879 118.700 0.188 0.000 2.242 83 N HA -0.252 4.493 4.740 0.008 0.000 0.191 83 N C 1.713 177.335 175.510 0.187 0.000 1.005 83 N CA 1.586 54.733 53.050 0.162 0.000 0.877 83 N CB 0.050 38.609 38.487 0.121 0.000 0.983 83 N HN 0.605 nan 8.380 nan 0.000 0.439 84 H N -0.759 118.386 119.070 0.125 0.000 2.344 84 H HA 0.096 4.657 4.556 0.008 0.000 0.307 84 H C 2.040 177.464 175.328 0.159 0.000 1.057 84 H CA 0.897 57.019 56.048 0.123 0.000 1.373 84 H CB -0.389 29.434 29.762 0.101 0.000 1.421 84 H HN 0.060 nan 8.280 nan 0.000 0.532 85 I N 1.106 121.827 120.570 0.252 0.000 2.335 85 I HA -0.206 3.969 4.170 0.008 0.000 0.251 85 I C 2.554 178.796 176.117 0.208 0.000 1.129 85 I CA 1.398 62.833 61.300 0.224 0.000 1.402 85 I CB -0.567 37.571 38.000 0.229 0.000 1.069 85 I HN 0.311 nan 8.210 nan 0.000 0.424 86 R N 0.028 120.635 120.500 0.179 0.000 2.075 86 R HA -0.104 4.241 4.340 0.008 0.000 0.232 86 R C 2.301 178.743 176.300 0.237 0.000 1.126 86 R CA 1.528 57.765 56.100 0.228 0.000 0.963 86 R CB -0.861 29.547 30.300 0.180 0.000 0.858 86 R HN 0.461 nan 8.270 nan 0.000 0.435 87 G N -0.079 108.787 108.800 0.111 0.000 2.443 87 G HA2 -0.145 3.820 3.960 0.008 0.000 0.219 87 G HA3 -0.145 3.820 3.960 0.008 0.000 0.219 87 G C 1.360 176.294 174.900 0.057 0.000 1.131 87 G CA 0.625 45.767 45.100 0.070 0.000 0.775 87 G HN 0.209 nan 8.290 nan 0.000 0.547 88 V N -0.146 119.769 119.914 0.001 0.000 2.261 88 V HA -0.191 3.934 4.120 0.008 0.000 0.246 88 V C 2.354 178.488 176.094 0.068 0.000 1.047 88 V CA 1.567 63.855 62.300 -0.019 0.000 1.015 88 V CB -0.717 31.072 31.823 -0.058 0.000 0.642 88 V HN 0.452 nan 8.190 nan 0.000 0.446 89 Y N 0.352 120.719 120.300 0.111 0.000 2.242 89 Y HA -0.190 4.364 4.550 0.006 0.000 0.291 89 Y C 2.702 178.749 175.900 0.246 0.000 1.137 89 Y CA 1.782 59.972 58.100 0.152 0.000 1.181 89 Y CB -0.395 37.997 38.460 -0.113 0.000 0.989 89 Y HN 0.269 nan 8.280 nan 0.000 0.527 90 N N 0.764 119.745 118.700 0.468 0.000 2.094 90 N HA -0.243 4.502 4.740 0.008 0.000 0.191 90 N C 1.571 177.219 175.510 0.231 0.000 1.023 90 N CA 1.639 54.933 53.050 0.406 0.000 0.857 90 N CB -0.310 38.335 38.487 0.263 0.000 1.013 90 N HN 0.336 nan 8.380 nan 0.000 0.426 91 N N 0.934 119.727 118.700 0.154 0.000 2.171 91 N HA -0.078 4.667 4.740 0.008 0.000 0.184 91 N C 1.413 176.964 175.510 0.068 0.000 1.021 91 N CA 0.871 53.972 53.050 0.084 0.000 0.854 91 N CB -0.102 38.409 38.487 0.041 0.000 0.994 91 N HN 0.207 nan 8.380 nan 0.000 0.426 92 E N 0.565 120.808 120.200 0.071 0.000 2.070 92 E HA -0.193 4.162 4.350 0.008 0.000 0.197 92 E C 2.138 178.764 176.600 0.043 0.000 1.004 92 E CA 0.977 57.382 56.400 0.009 0.000 0.805 92 E CB -0.412 29.297 29.700 0.014 0.000 0.744 92 E HN 0.502 nan 8.360 nan 0.000 0.451 93 I N 1.819 122.498 120.570 0.181 0.000 2.163 93 I HA -0.295 3.880 4.170 0.008 0.000 0.243 93 I C 2.120 178.302 176.117 0.107 0.000 1.085 93 I CA 1.009 62.423 61.300 0.192 0.000 1.347 93 I CB -0.364 37.804 38.000 0.281 0.000 1.044 93 I HN 0.051 nan 8.210 nan 0.000 0.408 94 N N 1.006 119.764 118.700 0.096 0.000 2.120 94 N HA -0.170 4.574 4.740 0.008 0.000 0.188 94 N C 1.753 177.277 175.510 0.023 0.000 1.024 94 N CA 1.234 54.319 53.050 0.057 0.000 0.852 94 N CB -0.242 38.277 38.487 0.053 0.000 1.003 94 N HN 0.406 nan 8.380 nan 0.000 0.424 95 K N 0.624 121.030 120.400 0.009 0.000 2.103 95 K HA -0.074 4.251 4.320 0.008 0.000 0.207 95 K C 0.700 177.276 176.600 -0.039 0.000 1.048 95 K CA 0.526 56.801 56.287 -0.020 0.000 0.930 95 K CB -0.127 32.350 32.500 -0.038 0.000 0.716 95 K HN 0.066 nan 8.250 nan 0.000 0.444 96 N N 1.539 120.211 118.700 -0.047 0.000 2.663 96 N HA -0.028 4.717 4.740 0.008 0.000 0.250 96 N C 0.453 175.930 175.510 -0.055 0.000 1.129 96 N CA 0.198 53.200 53.050 -0.081 0.000 0.995 96 N CB 0.814 39.229 38.487 -0.120 0.000 1.324 96 N HN 0.137 nan 8.380 nan 0.000 0.512 97 T N -0.358 114.167 114.554 -0.048 0.000 3.035 97 T HA -0.018 4.337 4.350 0.008 0.000 0.268 97 T C 1.777 176.456 174.700 -0.034 0.000 1.109 97 T CA 0.787 62.870 62.100 -0.029 0.000 1.119 97 T CB -0.041 68.812 68.868 -0.024 0.000 0.900 97 T HN 0.288 nan 8.240 nan 0.000 0.503 98 A N 1.759 124.541 122.820 -0.063 0.000 1.978 98 A HA 0.060 4.385 4.320 0.008 0.000 0.220 98 A C 2.312 179.871 177.584 -0.041 0.000 1.170 98 A CA 1.329 53.328 52.037 -0.065 0.000 0.636 98 A CB -0.859 18.076 19.000 -0.110 0.000 0.810 98 A HN 0.620 nan 8.150 nan 0.000 0.448 99 I N -0.767 119.777 120.570 -0.044 0.000 2.127 99 I HA -0.301 3.874 4.170 0.008 0.000 0.241 99 I C 2.611 178.753 176.117 0.042 0.000 1.075 99 I CA 2.061 63.365 61.300 0.008 0.000 1.334 99 I CB -0.325 37.702 38.000 0.044 0.000 1.040 99 I HN 0.366 nan 8.210 nan 0.000 0.405 100 K N 1.195 121.615 120.400 0.034 0.000 2.057 100 K HA -0.181 4.144 4.320 0.008 0.000 0.206 100 K C 2.159 178.780 176.600 0.034 0.000 1.050 100 K CA 1.342 57.651 56.287 0.037 0.000 0.935 100 K CB 0.064 32.582 32.500 0.030 0.000 0.715 100 K HN 0.194 nan 8.250 nan 0.000 0.439 101 K N 0.512 120.926 120.400 0.023 0.000 2.032 101 K HA -0.166 4.159 4.320 0.008 0.000 0.209 101 K C 2.176 178.807 176.600 0.051 0.000 1.048 101 K CA 1.540 57.842 56.287 0.024 0.000 0.927 101 K CB -0.210 32.291 32.500 0.001 0.000 0.712 101 K HN 0.138 nan 8.250 nan 0.000 0.441 102 L N 0.688 121.951 121.223 0.067 0.000 2.027 102 L HA -0.160 4.185 4.340 0.008 0.000 0.206 102 L C 2.764 179.691 176.870 0.095 0.000 1.074 102 L CA 0.951 55.875 54.840 0.141 0.000 0.745 102 L CB -0.420 41.757 42.059 0.196 0.000 0.898 102 L HN 0.169 nan 8.230 nan 0.000 0.433 103 R N 0.725 121.264 120.500 0.066 0.000 2.094 103 R HA -0.198 4.147 4.340 0.008 0.000 0.239 103 R C 2.012 178.294 176.300 -0.029 0.000 1.137 103 R CA 2.039 58.147 56.100 0.014 0.000 0.943 103 R CB -0.775 29.548 30.300 0.039 0.000 0.850 103 R HN 0.398 nan 8.270 nan 0.000 0.433 104 N N 0.223 118.930 118.700 0.012 0.000 2.094 104 N HA -0.207 4.538 4.740 0.008 0.000 0.191 104 N C 1.727 177.244 175.510 0.012 0.000 1.023 104 N CA 1.801 54.859 53.050 0.014 0.000 0.857 104 N CB -0.732 37.776 38.487 0.036 0.000 1.013 104 N HN 0.514 nan 8.380 nan 0.000 0.426 105 H N 0.065 119.095 119.070 -0.067 0.000 2.321 105 H HA -0.037 4.524 4.556 0.008 0.000 0.300 105 H C 2.389 177.623 175.328 -0.156 0.000 1.087 105 H CA 2.018 58.017 56.048 -0.081 0.000 1.319 105 H CB -0.792 28.910 29.762 -0.101 0.000 1.379 105 H HN 0.295 nan 8.280 nan 0.000 0.501 106 C N -0.345 118.668 119.300 -0.477 0.000 2.422 106 C HA -0.024 4.441 4.460 0.008 0.000 0.279 106 C C 2.628 177.351 174.990 -0.445 0.000 1.305 106 C CA 1.119 59.669 59.018 -0.779 0.000 1.757 106 C CB -1.257 25.806 27.740 -1.129 0.000 1.962 106 C HN 0.523 nan 8.230 nan 0.000 0.499 107 V N 1.198 120.953 119.914 -0.266 0.000 3.307 107 V HA 0.290 4.415 4.120 0.008 0.000 0.253 107 V C 1.738 177.774 176.094 -0.096 0.000 1.149 107 V CA 0.778 62.989 62.300 -0.148 0.000 1.112 107 V CB -0.650 31.121 31.823 -0.087 0.000 0.777 107 V HN 0.675 nan 8.190 nan 0.000 0.464 108 A N -0.062 122.704 122.820 -0.090 0.000 2.492 108 A HA 0.120 4.445 4.320 0.008 0.000 0.236 108 A C 0.388 177.979 177.584 0.012 0.000 1.078 108 A CA 0.120 52.152 52.037 -0.008 0.000 0.773 108 A CB -0.205 18.813 19.000 0.030 0.000 1.023 108 A HN 0.516 nan 8.150 nan 0.000 0.504 109 H N 1.159 120.211 119.070 -0.030 0.000 2.707 109 H HA 0.128 4.689 4.556 0.008 0.000 0.359 109 H C 1.257 176.571 175.328 -0.022 0.000 1.113 109 H CA 0.351 56.383 56.048 -0.027 0.000 1.422 109 H CB 1.156 30.906 29.762 -0.020 0.000 1.443 109 H HN 0.272 nan 8.280 nan 0.000 0.591 110 V N 3.649 123.434 119.914 -0.216 0.000 2.453 110 V HA -0.300 3.825 4.120 0.008 0.000 0.252 110 V C 2.515 178.672 176.094 0.104 0.000 1.068 110 V CA 2.433 64.696 62.300 -0.061 0.000 1.070 110 V CB -0.779 30.954 31.823 -0.150 0.000 0.664 110 V HN 0.853 nan 8.190 nan 0.000 0.461 111 S N -0.592 115.361 115.700 0.422 0.000 2.461 111 S HA -0.081 4.394 4.470 0.008 0.000 0.228 111 S C 1.037 175.689 174.600 0.086 0.000 1.005 111 S CA 0.653 58.971 58.200 0.196 0.000 0.942 111 S CB -0.274 62.997 63.200 0.118 0.000 0.776 111 S HN 0.594 nan 8.310 nan 0.000 0.514 112 D N 1.784 122.259 120.400 0.124 0.000 2.453 112 D HA 0.238 4.883 4.640 0.008 0.000 0.223 112 D C 0.342 176.688 176.300 0.076 0.000 1.183 112 D CA -0.043 53.995 54.000 0.064 0.000 0.933 112 D CB 0.357 41.195 40.800 0.065 0.000 1.038 112 D HN 0.200 nan 8.370 nan 0.000 0.513 113 K N 1.160 121.589 120.400 0.048 0.000 2.437 113 K HA 0.003 4.328 4.320 0.008 0.000 0.198 113 K C 1.506 178.171 176.600 0.108 0.000 1.024 113 K CA 0.058 56.386 56.287 0.069 0.000 1.148 113 K CB 0.332 32.819 32.500 -0.020 0.000 0.860 113 K HN 0.376 nan 8.250 nan 0.000 0.515 114 S N 0.273 116.022 115.700 0.082 0.000 2.481 114 S HA -0.062 4.413 4.470 0.008 0.000 0.231 114 S C 1.331 175.986 174.600 0.091 0.000 0.996 114 S CA 0.682 58.924 58.200 0.071 0.000 0.942 114 S CB 0.021 63.247 63.200 0.044 0.000 0.768 114 S HN 0.230 nan 8.310 nan 0.000 0.520 115 K N -0.470 120.005 120.400 0.126 0.000 2.374 115 K HA 0.229 4.554 4.320 0.008 0.000 0.202 115 K C -0.443 176.281 176.600 0.207 0.000 1.040 115 K CA -0.432 55.933 56.287 0.130 0.000 1.085 115 K CB 0.200 32.763 32.500 0.105 0.000 0.873 115 K HN 0.402 nan 8.250 nan 0.000 0.539 116 Y N 2.362 122.732 120.300 0.117 0.000 2.465 116 Y HA 0.106 4.661 4.550 0.008 0.000 0.331 116 Y C -0.370 175.580 175.900 0.084 0.000 1.102 116 Y CA -0.286 57.934 58.100 0.199 0.000 1.358 116 Y CB 0.331 38.873 38.460 0.136 0.000 1.213 116 Y HN -0.081 nan 8.280 nan 0.000 0.525 117 L N 7.482 128.346 121.223 -0.599 0.000 2.296 117 L HA 0.404 4.748 4.340 0.008 0.000 0.286 117 L C 0.051 176.344 176.870 -0.963 0.000 1.023 117 L CA -0.958 53.460 54.840 -0.703 0.000 0.812 117 L CB 1.324 42.990 42.059 -0.655 0.000 1.223 117 L HN 0.583 nan 8.230 nan 0.000 0.421 118 K N 3.237 123.339 120.400 -0.498 0.000 2.336 118 K HA 0.052 4.377 4.320 0.008 0.000 0.262 118 K C -1.565 174.884 176.600 -0.252 0.000 0.992 118 K CA -1.224 54.894 56.287 -0.282 0.000 0.927 118 K CB 0.408 32.876 32.500 -0.054 0.000 0.956 118 K HN 0.255 nan 8.250 nan 0.000 0.495 119 P HA -0.256 nan 4.420 nan 0.000 0.215 119 P C 0.871 178.121 177.300 -0.084 0.000 1.157 119 P CA 1.698 64.750 63.100 -0.080 0.000 0.874 119 P CB 0.091 31.782 31.700 -0.015 0.000 0.790 120 A N -0.248 122.530 122.820 -0.070 0.000 1.930 120 A HA -0.223 4.102 4.320 0.008 0.000 0.217 120 A C 2.115 179.649 177.584 -0.084 0.000 1.175 120 A CA 1.581 53.579 52.037 -0.066 0.000 0.627 120 A CB -1.112 17.859 19.000 -0.048 0.000 0.815 120 A HN 0.205 nan 8.150 nan 0.000 0.443 121 E N -0.318 119.818 120.200 -0.107 0.000 2.077 121 E HA -0.120 4.235 4.350 0.008 0.000 0.193 121 E C 1.970 178.488 176.600 -0.136 0.000 0.989 121 E CA 1.206 57.533 56.400 -0.122 0.000 0.800 121 E CB -0.317 29.294 29.700 -0.148 0.000 0.746 121 E HN 0.385 nan 8.360 nan 0.000 0.452 122 V N 1.769 121.578 119.914 -0.175 0.000 2.287 122 V HA -0.289 3.836 4.120 0.008 0.000 0.248 122 V C 2.399 178.453 176.094 -0.066 0.000 1.053 122 V CA 1.711 63.934 62.300 -0.127 0.000 1.027 122 V CB -0.490 31.267 31.823 -0.110 0.000 0.646 122 V HN 0.255 nan 8.190 nan 0.000 0.447 123 Q N -0.161 119.595 119.800 -0.073 0.000 2.061 123 Q HA -0.239 4.106 4.340 0.008 0.000 0.204 123 Q C 2.219 178.178 176.000 -0.068 0.000 0.984 123 Q CA 1.819 57.578 55.803 -0.073 0.000 0.846 123 Q CB -0.465 28.221 28.738 -0.085 0.000 0.902 123 Q HN 0.710 nan 8.270 nan 0.000 0.421 124 E N 0.348 120.506 120.200 -0.069 0.000 2.058 124 E HA -0.177 4.178 4.350 0.008 0.000 0.194 124 E C 1.897 178.465 176.600 -0.053 0.000 0.997 124 E CA 0.764 57.126 56.400 -0.063 0.000 0.801 124 E CB 0.091 29.753 29.700 -0.063 0.000 0.746 124 E HN 0.305 nan 8.360 nan 0.000 0.450 125 E N 0.560 120.728 120.200 -0.052 0.000 2.153 125 E HA -0.146 4.209 4.350 0.008 0.000 0.194 125 E C 2.098 178.678 176.600 -0.033 0.000 0.988 125 E CA 0.649 57.021 56.400 -0.047 0.000 0.811 125 E CB -0.143 29.532 29.700 -0.042 0.000 0.746 125 E HN 0.384 nan 8.360 nan 0.000 0.466 126 I N 0.542 121.114 120.570 0.005 0.000 2.315 126 I HA -0.216 3.959 4.170 0.008 0.000 0.248 126 I C 2.297 178.505 176.117 0.151 0.000 1.117 126 I CA 0.713 62.066 61.300 0.088 0.000 1.404 126 I CB -0.161 37.921 38.000 0.137 0.000 1.071 126 I HN 0.044 nan 8.210 nan 0.000 0.419 127 I N 0.332 120.931 120.570 0.049 0.000 2.252 127 I HA -0.197 3.978 4.170 0.008 0.000 0.245 127 I C 1.466 177.588 176.117 0.008 0.000 1.102 127 I CA 0.917 62.236 61.300 0.033 0.000 1.385 127 I CB -0.305 37.668 38.000 -0.046 0.000 1.064 127 I HN 0.129 nan 8.210 nan 0.000 0.414 131 D N 0.796 121.197 120.400 0.002 0.000 2.837 131 D HA 0.100 4.745 4.640 0.008 0.000 0.230 131 D C 0.386 176.693 176.300 0.011 0.000 1.152 131 D CA 1.917 55.910 54.000 -0.011 0.000 0.736 131 D CB -0.795 39.992 40.800 -0.022 0.000 1.084 131 D HN 0.912 nan 8.370 nan 0.000 0.429 132 G N -1.349 107.461 108.800 0.015 0.000 2.332 132 G HA2 -0.023 3.942 3.960 0.008 0.000 0.265 132 G HA3 -0.023 3.942 3.960 0.008 0.000 0.265 132 G C -0.067 174.778 174.900 -0.093 0.000 1.329 132 G CA -0.150 44.915 45.100 -0.059 0.000 0.949 132 G HN 0.048 nan 8.290 nan 0.000 0.476 133 N N -0.210 118.340 118.700 -0.251 0.000 2.280 133 N HA 0.231 4.976 4.740 0.008 0.000 0.192 133 N C -0.619 174.785 175.510 -0.177 0.000 1.109 133 N CA 0.598 53.457 53.050 -0.318 0.000 0.855 133 N CB 0.398 38.601 38.487 -0.474 0.000 0.974 133 N HN 0.186 nan 8.380 nan 0.000 0.482 134 F N 0.085 120.010 119.950 -0.041 0.000 2.477 134 F HA 0.448 4.980 4.527 0.008 0.000 0.335 134 F C 0.967 176.776 175.800 0.015 0.000 1.130 134 F CA -1.913 56.075 58.000 -0.019 0.000 0.948 134 F CB 1.407 40.418 39.000 0.018 0.000 1.154 134 F HN -0.161 nan 8.300 nan 0.000 0.439 135 A N 1.848 124.764 122.820 0.160 0.000 2.123 135 A HA 0.001 4.325 4.320 0.008 0.000 0.214 135 A C 1.612 179.377 177.584 0.302 0.000 1.152 135 A CA 0.844 52.914 52.037 0.055 0.000 0.728 135 A CB -0.469 18.453 19.000 -0.129 0.000 0.814 135 A HN 0.670 nan 8.150 nan 0.000 0.464 136 D N 0.309 120.833 120.400 0.207 0.000 2.126 136 D HA -0.232 4.413 4.640 0.008 0.000 0.190 136 D C 1.775 178.211 176.300 0.227 0.000 1.001 136 D CA 1.776 55.875 54.000 0.164 0.000 0.841 136 D CB -0.275 40.569 40.800 0.074 0.000 0.949 136 D HN 0.707 nan 8.370 nan 0.000 0.446 137 E N -0.776 119.582 120.200 0.262 0.000 2.023 137 E HA -0.204 4.151 4.350 0.008 0.000 0.196 137 E C 1.943 178.740 176.600 0.328 0.000 1.003 137 E CA 0.779 57.330 56.400 0.252 0.000 0.809 137 E CB -0.253 29.580 29.700 0.222 0.000 0.755 137 E HN 0.253 nan 8.360 nan 0.000 0.449 138 F N 1.135 121.249 119.950 0.272 0.000 2.134 138 F HA -0.161 4.371 4.527 0.008 0.000 0.299 138 F C 1.971 177.990 175.800 0.365 0.000 1.097 138 F CA 1.337 59.500 58.000 0.272 0.000 1.264 138 F CB -0.163 38.950 39.000 0.189 0.000 1.001 138 F HN 0.039 nan 8.300 nan 0.000 0.479 139 L N -0.266 121.228 121.223 0.452 0.000 2.042 139 L HA -0.253 4.092 4.340 0.008 0.000 0.210 139 L C 2.090 179.030 176.870 0.116 0.000 1.076 139 L CA 1.642 56.636 54.840 0.257 0.000 0.749 139 L CB -0.854 41.355 42.059 0.251 0.000 0.893 139 L HN 0.066 nan 8.230 nan 0.000 0.432 140 D N -1.087 119.400 120.400 0.146 0.000 2.178 140 D HA -0.215 4.430 4.640 0.008 0.000 0.202 140 D C 1.724 178.082 176.300 0.096 0.000 0.974 140 D CA 0.823 54.882 54.000 0.098 0.000 0.841 140 D CB -0.139 40.727 40.800 0.110 0.000 0.953 140 D HN 0.400 nan 8.370 nan 0.000 0.478 141 W N 0.985 122.235 121.300 -0.084 0.000 2.402 141 W HA -0.091 4.573 4.660 0.006 0.000 0.286 141 W C 1.721 178.133 176.519 -0.178 0.000 1.221 141 W CA 0.765 58.039 57.345 -0.119 0.000 1.257 141 W CB 0.031 29.383 29.460 -0.181 0.000 1.120 141 W HN -0.166 nan 8.180 nan 0.000 0.551 142 I N -0.164 120.296 120.570 -0.184 0.000 2.162 142 I HA -0.090 4.085 4.170 0.008 0.000 0.238 142 I C 0.611 176.571 176.117 -0.263 0.000 1.076 142 I CA 1.082 62.184 61.300 -0.329 0.000 1.353 142 I CB -1.390 36.491 38.000 -0.198 0.000 1.063 142 I HN 0.005 nan 8.210 nan 0.000 0.408 143 C N 2.971 122.187 119.300 -0.140 0.000 2.982 143 C HA 0.441 4.906 4.460 0.008 0.000 0.372 143 C C -2.689 172.267 174.990 -0.056 0.000 1.061 143 C CA -1.111 57.840 59.018 -0.111 0.000 1.309 143 C CB 0.808 28.491 27.740 -0.095 0.000 1.766 143 C HN 0.053 nan 8.230 nan 0.000 0.504 144 P HA 0.293 nan 4.420 nan 0.000 0.274 144 P C -0.544 176.741 177.300 -0.025 0.000 1.237 144 P CA 0.158 63.246 63.100 -0.020 0.000 0.793 144 P CB 0.686 32.375 31.700 -0.018 0.000 0.977 145 D N 1.148 121.540 120.400 -0.015 0.000 2.399 145 D HA 0.005 4.650 4.640 0.008 0.000 0.241 145 D C 0.516 176.804 176.300 -0.021 0.000 1.133 145 D CA 0.542 54.531 54.000 -0.018 0.000 0.890 145 D CB -0.357 40.435 40.800 -0.014 0.000 1.201 145 D HN 0.346 nan 8.370 nan 0.000 0.432 146 N N 1.280 119.966 118.700 -0.023 0.000 2.705 146 N HA -0.242 4.503 4.740 0.008 0.000 0.255 146 N C 0.925 176.419 175.510 -0.028 0.000 1.008 146 N CA 0.148 53.185 53.050 -0.023 0.000 0.742 146 N CB -1.095 37.381 38.487 -0.018 0.000 0.906 146 N HN 0.557 nan 8.380 nan 0.000 0.541 147 I N -0.543 120.005 120.570 -0.037 0.000 2.800 147 I HA -0.270 3.905 4.170 0.008 0.000 0.266 147 I C 1.700 177.790 176.117 -0.044 0.000 1.249 147 I CA 0.972 62.244 61.300 -0.047 0.000 1.458 147 I CB 0.121 38.083 38.000 -0.064 0.000 1.093 147 I HN 0.261 nan 8.210 nan 0.000 0.466 148 S N 0.181 115.860 115.700 -0.035 0.000 2.363 148 S HA -0.199 4.275 4.470 0.008 0.000 0.218 148 S C 1.323 175.907 174.600 -0.026 0.000 1.035 148 S CA 1.952 60.134 58.200 -0.031 0.000 1.043 148 S CB -0.794 62.391 63.200 -0.025 0.000 0.986 148 S HN 0.681 nan 8.310 nan 0.000 0.423 149 T N 1.364 115.906 114.554 -0.021 0.000 4.219 149 T HA 0.454 4.809 4.350 0.008 0.000 0.263 149 T C -0.380 174.310 174.700 -0.016 0.000 1.217 149 T CA -0.213 61.877 62.100 -0.016 0.000 1.145 149 T CB -0.395 68.466 68.868 -0.011 0.000 1.298 149 T HN 0.074 nan 8.240 nan 0.000 0.999 150 T N 1.926 116.468 114.554 -0.021 0.000 3.193 150 T HA 0.203 4.558 4.350 0.008 0.000 0.332 150 T C -1.199 173.487 174.700 -0.024 0.000 1.208 150 T CA -0.876 61.211 62.100 -0.021 0.000 1.080 150 T CB 1.782 70.630 68.868 -0.033 0.000 1.180 150 T HN 0.536 nan 8.240 nan 0.000 0.469 151 D N 2.284 122.677 120.400 -0.012 0.000 2.389 151 D HA 0.060 4.705 4.640 0.008 0.000 0.263 151 D C 1.031 177.309 176.300 -0.036 0.000 1.255 151 D CA 0.289 54.283 54.000 -0.011 0.000 0.914 151 D CB 0.803 41.610 40.800 0.012 0.000 1.116 151 D HN 0.377 nan 8.370 nan 0.000 0.502 152 K N 1.766 122.130 120.400 -0.059 0.000 2.504 152 K HA -0.027 4.297 4.320 0.008 0.000 0.195 152 K C 1.513 178.023 176.600 -0.151 0.000 1.036 152 K CA 0.314 56.533 56.287 -0.114 0.000 0.984 152 K CB 0.224 32.650 32.500 -0.123 0.000 0.788 152 K HN 0.286 nan 8.250 nan 0.000 0.488 153 S N 1.366 117.022 115.700 -0.074 0.000 2.515 153 S HA -0.034 4.441 4.470 0.008 0.000 0.231 153 S C 1.086 175.714 174.600 0.045 0.000 0.987 153 S CA 0.738 58.921 58.200 -0.028 0.000 0.936 153 S CB 0.049 63.286 63.200 0.062 0.000 0.766 153 S HN 0.321 nan 8.310 nan 0.000 0.528 154 E N 1.412 121.620 120.200 0.014 0.000 2.463 154 E HA 0.125 4.480 4.350 0.008 0.000 0.193 154 E C 0.182 176.797 176.600 0.025 0.000 1.041 154 E CA -0.009 56.444 56.400 0.089 0.000 0.879 154 E CB 0.405 30.142 29.700 0.062 0.000 0.997 154 E HN 0.483 nan 8.360 nan 0.000 0.478 155 S N -0.361 115.237 115.700 -0.169 0.000 2.556 155 S HA 0.213 4.688 4.470 0.008 0.000 0.271 155 S C 0.410 174.573 174.600 -0.729 0.000 1.135 155 S CA -0.796 57.178 58.200 -0.376 0.000 0.858 155 S CB 1.825 64.861 63.200 -0.274 0.000 1.114 155 S HN 0.007 nan 8.310 nan 0.000 0.468 156 L N 2.794 123.474 121.223 -0.904 0.000 2.013 156 L HA 0.007 4.352 4.340 0.008 0.000 0.212 156 L C 2.246 178.713 176.870 -0.671 0.000 1.073 156 L CA 2.021 56.275 54.840 -0.977 0.000 0.753 156 L CB -0.944 40.563 42.059 -0.920 0.000 0.890 156 L HN 0.748 nan 8.230 nan 0.000 0.432 157 V N -0.248 119.383 119.914 -0.471 0.000 2.427 157 V HA -0.156 3.969 4.120 0.008 0.000 0.248 157 V C 2.546 178.468 176.094 -0.287 0.000 1.051 157 V CA 1.592 63.705 62.300 -0.312 0.000 1.048 157 V CB -1.164 30.528 31.823 -0.219 0.000 0.666 157 V HN 0.641 nan 8.190 nan 0.000 0.456 158 G N -0.502 108.110 108.800 -0.315 0.000 2.418 158 G HA2 -0.191 3.774 3.960 0.008 0.000 0.217 158 G HA3 -0.191 3.774 3.960 0.008 0.000 0.217 158 G C 1.671 176.386 174.900 -0.309 0.000 1.158 158 G CA 1.162 46.104 45.100 -0.264 0.000 0.771 158 G HN 0.380 nan 8.290 nan 0.000 0.545 159 V N 1.001 120.640 119.914 -0.459 0.000 2.427 159 V HA -0.093 4.032 4.120 0.008 0.000 0.248 159 V C 2.738 178.655 176.094 -0.294 0.000 1.051 159 V CA 1.310 63.335 62.300 -0.458 0.000 1.048 159 V CB -0.256 31.109 31.823 -0.763 0.000 0.666 159 V HN 0.392 nan 8.190 nan 0.000 0.456 160 I N -0.148 120.259 120.570 -0.271 0.000 2.439 160 I HA -0.207 3.968 4.170 0.008 0.000 0.251 160 I C 2.514 178.576 176.117 -0.092 0.000 1.139 160 I CA 1.507 62.741 61.300 -0.110 0.000 1.438 160 I CB -0.215 37.728 38.000 -0.094 0.000 1.085 160 I HN 0.400 nan 8.210 nan 0.000 0.427 161 E N 0.999 121.119 120.200 -0.134 0.000 2.152 161 E HA -0.222 4.133 4.350 0.008 0.000 0.192 161 E C 2.210 178.745 176.600 -0.109 0.000 0.983 161 E CA 0.821 57.159 56.400 -0.104 0.000 0.818 161 E CB 0.139 29.773 29.700 -0.110 0.000 0.758 161 E HN 0.227 nan 8.360 nan 0.000 0.467 162 L N 0.731 121.848 121.223 -0.176 0.000 2.042 162 L HA -0.201 4.144 4.340 0.008 0.000 0.210 162 L C 2.142 178.915 176.870 -0.162 0.000 1.076 162 L CA 1.537 56.228 54.840 -0.248 0.000 0.749 162 L CB -0.413 41.356 42.059 -0.484 0.000 0.893 162 L HN 0.270 nan 8.230 nan 0.000 0.432 163 L N -1.777 119.387 121.223 -0.097 0.000 2.068 163 L HA -0.140 4.205 4.340 0.008 0.000 0.204 163 L C 2.672 179.565 176.870 0.037 0.000 1.076 163 L CA 0.968 55.818 54.840 0.016 0.000 0.753 163 L CB -0.690 41.397 42.059 0.047 0.000 0.910 163 L HN 0.210 nan 8.230 nan 0.000 0.439 164 R N 0.804 121.311 120.500 0.013 0.000 2.094 164 R HA -0.226 4.119 4.340 0.008 0.000 0.239 164 R C 1.878 178.190 176.300 0.020 0.000 1.137 164 R CA 2.452 58.564 56.100 0.021 0.000 0.943 164 R CB -0.323 29.979 30.300 0.003 0.000 0.850 164 R HN 0.298 nan 8.270 nan 0.000 0.433 165 D N -0.045 120.356 120.400 0.003 0.000 2.182 165 D HA -0.139 4.506 4.640 0.008 0.000 0.201 165 D C 1.662 177.973 176.300 0.019 0.000 0.986 165 D CA 1.511 55.513 54.000 0.004 0.000 0.847 165 D CB -0.203 40.593 40.800 -0.007 0.000 0.942 165 D HN 0.434 nan 8.370 nan 0.000 0.467 166 A N 0.232 123.078 122.820 0.043 0.000 1.872 166 A HA -0.099 4.226 4.320 0.008 0.000 0.214 166 A C 2.452 180.049 177.584 0.022 0.000 1.187 166 A CA 0.955 53.026 52.037 0.055 0.000 0.614 166 A CB -0.744 18.330 19.000 0.124 0.000 0.826 166 A HN 0.135 nan 8.150 nan 0.000 0.442 167 V N 0.695 120.641 119.914 0.052 0.000 2.568 167 V HA -0.160 3.965 4.120 0.008 0.000 0.253 167 V C 1.351 177.446 176.094 0.000 0.000 1.072 167 V CA 1.777 64.111 62.300 0.057 0.000 1.084 167 V CB -0.691 31.230 31.823 0.163 0.000 0.676 167 V HN 0.439 nan 8.190 nan 0.000 0.469 168 S N 0.974 116.676 115.700 0.003 0.000 4.051 168 S HA 0.593 5.068 4.470 0.008 0.000 0.215 168 S C 0.135 174.711 174.600 -0.040 0.000 1.289 168 S CA 0.583 58.775 58.200 -0.014 0.000 0.907 168 S CB -0.473 62.724 63.200 -0.004 0.000 1.603 168 S HN 0.702 nan 8.310 nan 0.000 0.453 169 A N 0.000 122.774 122.820 -0.077 0.000 2.254 169 A HA 0.000 4.325 4.320 0.008 0.000 0.244 169 A CA 0.000 51.977 52.037 -0.100 0.000 0.836 169 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 169 A HN 0.000 nan 8.150 nan 0.000 0.486