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 3n8k_1_K DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRREPA VYGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE H 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.869 176.870 -0.002 0.000 1.165 3 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 3 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 4 I N 1.499 122.068 120.570 -0.000 0.000 2.353 4 I HA 0.883 5.059 4.170 0.009 0.000 0.293 4 I C 0.122 176.239 176.117 0.001 0.000 0.992 4 I CA -1.060 60.238 61.300 -0.004 0.000 1.268 4 I CB 1.132 39.128 38.000 -0.007 0.000 1.387 4 I HN 1.119 nan 8.210 nan 0.000 0.478 5 V N 6.315 126.228 119.914 -0.003 0.000 2.448 5 V HA 0.434 4.560 4.120 0.009 0.000 0.295 5 V C -0.107 175.979 176.094 -0.012 0.000 1.025 5 V CA -1.060 61.243 62.300 0.005 0.000 0.859 5 V CB 1.468 33.301 31.823 0.018 0.000 0.988 5 V HN 0.917 nan 8.190 nan 0.000 0.431 6 N N 3.508 122.203 118.700 -0.009 0.000 2.426 6 N HA 0.362 5.108 4.740 0.009 0.000 0.257 6 N C -0.687 174.813 175.510 -0.017 0.000 1.002 6 N CA -0.204 52.824 53.050 -0.037 0.000 0.942 6 N CB 2.140 40.608 38.487 -0.033 0.000 1.112 6 N HN 0.390 nan 8.380 nan 0.000 0.499 7 V N 4.392 124.281 119.914 -0.042 0.000 2.364 7 V HA 0.406 4.532 4.120 0.009 0.000 0.272 7 V C 0.431 176.506 176.094 -0.031 0.000 1.036 7 V CA -0.523 61.777 62.300 -0.001 0.000 0.880 7 V CB 0.540 32.351 31.823 -0.020 0.000 0.991 7 V HN 0.463 nan 8.190 nan 0.000 0.460 8 I N 5.270 125.864 120.570 0.041 0.000 2.382 8 I HA 0.437 4.613 4.170 0.009 0.000 0.286 8 I C -0.237 175.965 176.117 0.141 0.000 1.002 8 I CA -0.330 61.010 61.300 0.066 0.000 1.135 8 I CB 1.486 39.559 38.000 0.122 0.000 1.288 8 I HN 0.487 nan 8.210 nan 0.000 0.448 9 N N 4.409 123.204 118.700 0.157 0.000 2.400 9 N HA 0.460 5.206 4.740 0.009 0.000 0.288 9 N C 0.126 175.726 175.510 0.151 0.000 1.024 9 N CA -0.164 52.995 53.050 0.181 0.000 0.894 9 N CB 2.377 41.004 38.487 0.232 0.000 1.173 9 N HN 0.754 nan 8.380 nan 0.000 0.487 10 G N 1.534 110.406 108.800 0.119 0.000 2.509 10 G HA2 0.364 4.330 3.960 0.009 0.000 0.269 10 G HA3 0.364 4.330 3.960 0.009 0.000 0.269 10 G C -2.554 172.368 174.900 0.037 0.000 1.416 10 G CA -1.049 44.099 45.100 0.080 0.000 1.052 10 G HN 0.289 nan 8.290 nan 0.000 0.542 11 P HA 0.051 nan 4.420 nan 0.000 0.264 11 P C 0.034 177.321 177.300 -0.022 0.000 1.183 11 P CA 0.391 63.488 63.100 -0.005 0.000 0.763 11 P CB 0.382 32.083 31.700 0.001 0.000 0.807 12 N N 0.358 119.034 118.700 -0.040 0.000 2.955 12 N HA -0.187 4.559 4.740 0.009 0.000 0.230 12 N C 0.653 176.104 175.510 -0.099 0.000 0.891 12 N CA 0.935 53.946 53.050 -0.065 0.000 1.002 12 N CB -1.646 36.803 38.487 -0.063 0.000 1.063 12 N HN 0.355 nan 8.380 nan 0.000 0.601 13 L N 0.486 121.662 121.223 -0.079 0.000 2.492 13 L HA 0.114 4.459 4.340 0.009 0.000 0.223 13 L C 2.341 179.163 176.870 -0.080 0.000 1.132 13 L CA 1.100 55.910 54.840 -0.050 0.000 0.850 13 L CB -0.099 41.985 42.059 0.042 0.000 0.966 13 L HN 0.285 nan 8.230 nan 0.000 0.454 14 G N -0.526 108.163 108.800 -0.185 0.000 2.598 14 G HA2 -0.133 3.833 3.960 0.009 0.000 0.215 14 G HA3 -0.133 3.833 3.960 0.009 0.000 0.215 14 G C 1.556 176.406 174.900 -0.084 0.000 1.131 14 G CA -0.030 44.920 45.100 -0.250 0.000 0.785 14 G HN 0.165 nan 8.290 nan 0.000 0.539 15 R N -0.162 120.306 120.500 -0.054 0.000 2.317 15 R HA 0.245 4.591 4.340 0.009 0.000 0.208 15 R C 0.536 176.838 176.300 0.004 0.000 0.914 15 R CA -0.375 55.712 56.100 -0.022 0.000 1.060 15 R CB -0.306 29.977 30.300 -0.029 0.000 1.015 15 R HN 0.313 nan 8.270 nan 0.000 0.498 16 L N 0.357 121.593 121.223 0.022 0.000 2.559 16 L HA -0.081 4.265 4.340 0.009 0.000 0.282 16 L C 1.551 178.459 176.870 0.063 0.000 1.232 16 L CA 1.253 56.125 54.840 0.053 0.000 0.885 16 L CB 0.261 42.372 42.059 0.088 0.000 1.131 16 L HN 0.470 nan 8.230 nan 0.000 0.498 17 G N 2.588 111.432 108.800 0.072 0.000 3.349 17 G HA2 -0.248 3.717 3.960 0.009 0.000 0.202 17 G HA3 -0.248 3.717 3.960 0.009 0.000 0.202 17 G C 1.084 176.021 174.900 0.061 0.000 1.588 17 G CA 0.152 45.288 45.100 0.061 0.000 1.198 17 G HN 0.660 nan 8.290 nan 0.000 0.588 18 R N 1.490 122.022 120.500 0.053 0.000 2.210 18 R HA 0.224 4.570 4.340 0.009 0.000 0.203 18 R C 1.015 177.355 176.300 0.068 0.000 1.010 18 R CA 0.235 56.365 56.100 0.051 0.000 1.008 18 R CB -0.122 30.199 30.300 0.036 0.000 0.923 18 R HN 0.381 nan 8.270 nan 0.000 0.469 19 R N 3.028 123.575 120.500 0.078 0.000 2.351 19 R HA 0.010 4.356 4.340 0.009 0.000 0.318 19 R C -0.572 175.856 176.300 0.212 0.000 1.055 19 R CA 0.249 56.414 56.100 0.108 0.000 0.968 19 R CB 0.111 30.435 30.300 0.041 0.000 0.974 19 R HN 0.299 nan 8.270 nan 0.000 0.439 20 E N 3.756 124.070 120.200 0.189 0.000 2.024 20 E HA -0.208 4.148 4.350 0.009 0.000 0.163 20 E C -1.787 174.899 176.600 0.143 0.000 1.490 20 E CA -0.298 56.203 56.400 0.169 0.000 0.586 20 E CB -0.216 29.606 29.700 0.203 0.000 1.041 20 E HN 0.519 nan 8.360 nan 0.000 0.296 21 P HA -0.243 nan 4.420 nan 0.000 0.217 21 P C 1.236 178.560 177.300 0.039 0.000 1.148 21 P CA 1.735 64.883 63.100 0.081 0.000 0.828 21 P CB 0.180 31.913 31.700 0.057 0.000 0.783 22 A N -1.089 121.735 122.820 0.006 0.000 2.067 22 A HA -0.089 4.237 4.320 0.009 0.000 0.219 22 A C 2.142 179.678 177.584 -0.081 0.000 1.158 22 A CA 1.522 53.543 52.037 -0.027 0.000 0.661 22 A CB -1.288 17.695 19.000 -0.029 0.000 0.801 22 A HN 0.080 nan 8.150 nan 0.000 0.452 23 V N -2.551 117.272 119.914 -0.151 0.000 2.436 23 V HA -0.071 4.055 4.120 0.009 0.000 0.240 23 V C 1.853 177.717 176.094 -0.384 0.000 1.040 23 V CA 1.231 63.306 62.300 -0.374 0.000 1.052 23 V CB -0.824 30.590 31.823 -0.683 0.000 0.707 23 V HN 0.644 nan 8.190 nan 0.000 0.469 24 Y N 0.422 120.744 120.300 0.036 0.000 2.444 24 Y HA 0.567 5.123 4.550 0.011 0.000 0.249 24 Y C 1.339 177.271 175.900 0.054 0.000 1.134 24 Y CA 0.446 58.577 58.100 0.053 0.000 1.261 24 Y CB 0.613 39.112 38.460 0.066 0.000 1.143 24 Y HN 0.380 nan 8.280 nan 0.000 0.523 25 G N 0.117 109.004 108.800 0.145 0.000 2.685 25 G HA2 -0.090 3.876 3.960 0.009 0.000 0.387 25 G HA3 -0.090 3.876 3.960 0.009 0.000 0.387 25 G C 0.657 175.616 174.900 0.098 0.000 1.324 25 G CA -0.459 44.702 45.100 0.102 0.000 0.878 25 G HN 0.409 nan 8.290 nan 0.000 0.527 26 G N -1.026 107.816 108.800 0.070 0.000 3.126 26 G HA2 0.451 4.416 3.960 0.009 0.000 0.224 26 G HA3 0.451 4.416 3.960 0.009 0.000 0.224 26 G C 0.684 175.614 174.900 0.050 0.000 1.142 26 G CA 1.258 46.392 45.100 0.057 0.000 0.759 26 G HN 1.103 nan 8.290 nan 0.000 0.550 27 T N 2.221 116.807 114.554 0.054 0.000 2.814 27 T HA 0.389 4.744 4.350 0.009 0.000 0.297 27 T C 0.942 175.665 174.700 0.038 0.000 0.956 27 T CA -0.037 62.085 62.100 0.036 0.000 1.123 27 T CB 1.210 70.095 68.868 0.029 0.000 0.902 27 T HN 0.306 nan 8.240 nan 0.000 0.528 28 T N 0.291 114.860 114.554 0.026 0.000 2.766 28 T HA 0.090 4.445 4.350 0.009 0.000 0.295 28 T C 1.249 175.967 174.700 0.030 0.000 1.024 28 T CA -0.576 61.547 62.100 0.039 0.000 1.018 28 T CB 0.624 69.512 68.868 0.034 0.000 1.002 28 T HN 0.688 nan 8.240 nan 0.000 0.532 29 H N 0.234 119.286 119.070 -0.030 0.000 2.428 29 H HA -0.059 4.499 4.556 0.004 0.000 0.296 29 H C 1.164 176.454 175.328 -0.063 0.000 1.062 29 H CA 1.832 57.847 56.048 -0.055 0.000 1.350 29 H CB -0.081 29.651 29.762 -0.049 0.000 1.403 29 H HN 0.677 nan 8.280 nan 0.000 0.533 30 D N 0.301 120.725 120.400 0.040 0.000 2.117 30 D HA -0.128 4.518 4.640 0.009 0.000 0.197 30 D C 2.322 178.580 176.300 -0.071 0.000 0.987 30 D CA 1.060 55.056 54.000 -0.007 0.000 0.829 30 D CB -0.400 40.412 40.800 0.019 0.000 0.961 30 D HN 0.316 nan 8.370 nan 0.000 0.460 31 E N -0.067 120.096 120.200 -0.061 0.000 2.150 31 E HA -0.102 4.254 4.350 0.009 0.000 0.193 31 E C 1.983 178.515 176.600 -0.115 0.000 0.985 31 E CA 0.211 56.572 56.400 -0.066 0.000 0.814 31 E CB -0.449 29.230 29.700 -0.035 0.000 0.752 31 E HN 0.281 nan 8.360 nan 0.000 0.466 32 L N 0.453 121.563 121.223 -0.190 0.000 2.027 32 L HA -0.093 4.252 4.340 0.009 0.000 0.206 32 L C 2.387 179.070 176.870 -0.312 0.000 1.074 32 L CA 1.573 56.241 54.840 -0.287 0.000 0.745 32 L CB -0.689 41.101 42.059 -0.448 0.000 0.898 32 L HN 0.141 nan 8.230 nan 0.000 0.433 33 V N 0.415 120.130 119.914 -0.332 0.000 2.287 33 V HA -0.335 3.790 4.120 0.009 0.000 0.248 33 V C 2.849 178.853 176.094 -0.150 0.000 1.053 33 V CA 1.813 63.968 62.300 -0.242 0.000 1.027 33 V CB -1.581 30.135 31.823 -0.179 0.000 0.646 33 V HN 0.627 nan 8.190 nan 0.000 0.447 34 A N -0.575 122.175 122.820 -0.116 0.000 1.933 34 A HA -0.157 4.169 4.320 0.009 0.000 0.218 34 A C 2.421 179.964 177.584 -0.069 0.000 1.175 34 A CA 2.103 54.095 52.037 -0.076 0.000 0.628 34 A CB -0.640 18.326 19.000 -0.056 0.000 0.814 34 A HN 0.378 nan 8.150 nan 0.000 0.444 35 L N -0.449 120.725 121.223 -0.081 0.000 2.056 35 L HA -0.071 4.274 4.340 0.009 0.000 0.207 35 L C 2.564 179.400 176.870 -0.056 0.000 1.078 35 L CA 1.654 56.458 54.840 -0.059 0.000 0.749 35 L CB -1.384 40.642 42.059 -0.055 0.000 0.901 35 L HN 0.631 nan 8.230 nan 0.000 0.433 36 I N -0.977 119.539 120.570 -0.090 0.000 2.179 36 I HA -0.259 3.916 4.170 0.009 0.000 0.242 36 I C 2.654 178.739 176.117 -0.053 0.000 1.088 36 I CA 1.594 62.850 61.300 -0.073 0.000 1.357 36 I CB -0.406 37.518 38.000 -0.127 0.000 1.051 36 I HN 0.384 nan 8.210 nan 0.000 0.409 37 E N 0.047 120.208 120.200 -0.064 0.000 2.150 37 E HA -0.214 4.141 4.350 0.009 0.000 0.193 37 E C 2.427 179.007 176.600 -0.033 0.000 0.985 37 E CA 0.874 57.245 56.400 -0.049 0.000 0.814 37 E CB -0.060 29.607 29.700 -0.054 0.000 0.752 37 E HN 0.193 nan 8.360 nan 0.000 0.466 38 R N 0.795 121.276 120.500 -0.032 0.000 2.073 38 R HA -0.125 4.221 4.340 0.009 0.000 0.229 38 R C 2.074 178.366 176.300 -0.013 0.000 1.120 38 R CA 1.772 57.860 56.100 -0.021 0.000 0.967 38 R CB -0.394 29.893 30.300 -0.020 0.000 0.862 38 R HN 0.226 nan 8.270 nan 0.000 0.436 39 E N -0.061 120.132 120.200 -0.011 0.000 2.106 39 E HA 0.066 4.422 4.350 0.009 0.000 0.192 39 E C 1.911 178.512 176.600 0.001 0.000 0.984 39 E CA 1.498 57.898 56.400 -0.000 0.000 0.806 39 E CB -0.427 29.278 29.700 0.009 0.000 0.750 39 E HN 0.501 nan 8.360 nan 0.000 0.458 40 A N 0.642 123.459 122.820 -0.005 0.000 1.930 40 A HA -0.009 4.316 4.320 0.009 0.000 0.217 40 A C 2.388 179.968 177.584 -0.007 0.000 1.175 40 A CA 1.753 53.787 52.037 -0.004 0.000 0.627 40 A CB -0.847 18.146 19.000 -0.011 0.000 0.815 40 A HN 0.371 nan 8.150 nan 0.000 0.443 41 A N -0.563 122.251 122.820 -0.010 0.000 1.969 41 A HA -0.133 4.193 4.320 0.009 0.000 0.218 41 A C 1.986 179.566 177.584 -0.007 0.000 1.169 41 A CA 1.608 53.639 52.037 -0.010 0.000 0.635 41 A CB -0.421 18.571 19.000 -0.012 0.000 0.810 41 A HN 0.645 nan 8.150 nan 0.000 0.445 42 E N -0.317 119.880 120.200 -0.005 0.000 2.152 42 E HA -0.064 4.291 4.350 0.009 0.000 0.192 42 E C 1.499 178.098 176.600 -0.002 0.000 0.983 42 E CA 0.687 57.086 56.400 -0.003 0.000 0.818 42 E CB -0.085 29.615 29.700 -0.000 0.000 0.758 42 E HN 0.644 nan 8.360 nan 0.000 0.467 43 L N -0.806 120.417 121.223 -0.000 0.000 2.558 43 L HA 0.204 4.549 4.340 0.009 0.000 0.225 43 L C 1.278 178.146 176.870 -0.005 0.000 1.128 43 L CA 0.404 55.244 54.840 -0.000 0.000 0.868 43 L CB 0.378 42.441 42.059 0.006 0.000 1.006 43 L HN 0.306 nan 8.230 nan 0.000 0.454 44 G N 0.766 109.562 108.800 -0.006 0.000 2.160 44 G HA2 -0.249 3.717 3.960 0.009 0.000 0.244 44 G HA3 -0.249 3.717 3.960 0.009 0.000 0.244 44 G C -0.042 174.854 174.900 -0.008 0.000 1.022 44 G CA 0.013 45.108 45.100 -0.008 0.000 0.741 44 G HN 0.218 nan 8.290 nan 0.000 0.508 45 L N -1.014 120.205 121.223 -0.006 0.000 2.304 45 L HA 0.749 5.095 4.340 0.009 0.000 0.268 45 L C 0.372 177.237 176.870 -0.009 0.000 1.010 45 L CA -1.234 53.602 54.840 -0.005 0.000 0.813 45 L CB 1.564 43.623 42.059 0.001 0.000 1.315 45 L HN -0.108 nan 8.230 nan 0.000 0.445 46 K N 1.554 121.948 120.400 -0.011 0.000 2.507 46 K HA 0.602 4.928 4.320 0.009 0.000 0.253 46 K C -1.317 175.269 176.600 -0.023 0.000 0.969 46 K CA -0.337 55.940 56.287 -0.017 0.000 0.908 46 K CB 1.699 34.189 32.500 -0.017 0.000 1.127 46 K HN 0.680 nan 8.250 nan 0.000 0.437 47 A N 3.660 126.462 122.820 -0.031 0.000 2.276 47 A HA 0.520 4.845 4.320 0.009 0.000 0.316 47 A C -0.588 176.958 177.584 -0.064 0.000 1.229 47 A CA -0.620 51.392 52.037 -0.042 0.000 0.851 47 A CB 0.900 19.877 19.000 -0.040 0.000 1.165 47 A HN 0.354 nan 8.150 nan 0.000 0.513 48 V N 4.255 124.120 119.914 -0.082 0.000 2.313 48 V HA 0.295 4.421 4.120 0.009 0.000 0.278 48 V C -0.252 175.745 176.094 -0.161 0.000 1.017 48 V CA -0.433 61.794 62.300 -0.121 0.000 0.823 48 V CB 1.158 32.900 31.823 -0.134 0.000 1.010 48 V HN 0.622 nan 8.190 nan 0.000 0.443 49 V N 6.413 126.230 119.914 -0.161 0.000 2.407 49 V HA 0.588 4.713 4.120 0.009 0.000 0.278 49 V C 0.172 176.144 176.094 -0.202 0.000 1.037 49 V CA -0.582 61.615 62.300 -0.171 0.000 0.900 49 V CB 1.291 33.010 31.823 -0.174 0.000 0.983 49 V HN 0.824 nan 8.190 nan 0.000 0.459 50 R N 3.093 123.429 120.500 -0.274 0.000 2.725 50 R HA 0.598 4.944 4.340 0.009 0.000 0.277 50 R C -1.212 174.992 176.300 -0.160 0.000 0.987 50 R CA -0.764 55.077 56.100 -0.431 0.000 0.901 50 R CB 2.467 31.992 30.300 -1.291 0.000 1.207 50 R HN 0.628 nan 8.270 nan 0.000 0.463 51 Q N 1.548 121.356 119.800 0.013 0.000 2.347 51 Q HA 0.513 4.858 4.340 0.009 0.000 0.271 51 Q C -1.696 174.466 176.000 0.270 0.000 1.064 51 Q CA -0.270 55.591 55.803 0.097 0.000 0.800 51 Q CB 2.572 31.134 28.738 -0.294 0.000 1.304 51 Q HN 0.604 nan 8.270 nan 0.000 0.438 52 S N 2.370 118.211 115.700 0.234 0.000 2.543 52 S HA 0.325 4.800 4.470 0.009 0.000 0.271 52 S C -0.744 173.866 174.600 0.017 0.000 1.148 52 S CA -0.467 57.794 58.200 0.103 0.000 0.914 52 S CB 1.028 64.216 63.200 -0.022 0.000 1.096 52 S HN 0.578 nan 8.310 nan 0.000 0.471 53 D N 1.743 122.130 120.400 -0.022 0.000 2.347 53 D HA 0.113 4.758 4.640 0.009 0.000 0.213 53 D C 0.499 176.771 176.300 -0.048 0.000 0.985 53 D CA 0.596 54.578 54.000 -0.030 0.000 0.879 53 D CB 0.334 41.115 40.800 -0.031 0.000 0.919 53 D HN 0.339 nan 8.370 nan 0.000 0.526 54 S N 0.511 116.163 115.700 -0.080 0.000 2.430 54 S HA 0.058 4.534 4.470 0.009 0.000 0.289 54 S C 1.146 175.669 174.600 -0.129 0.000 1.143 54 S CA -0.584 57.551 58.200 -0.108 0.000 1.067 54 S CB 1.386 64.502 63.200 -0.140 0.000 0.964 54 S HN 0.059 nan 8.310 nan 0.000 0.485 55 E N 4.497 124.639 120.200 -0.097 0.000 2.085 55 E HA -0.185 4.170 4.350 0.009 0.000 0.194 55 E C 1.984 178.502 176.600 -0.136 0.000 0.994 55 E CA 1.435 57.778 56.400 -0.095 0.000 0.801 55 E CB -0.261 29.398 29.700 -0.069 0.000 0.743 55 E HN 0.881 nan 8.360 nan 0.000 0.453 56 A N 0.649 123.385 122.820 -0.140 0.000 1.940 56 A HA -0.265 4.060 4.320 0.009 0.000 0.219 56 A C 2.096 179.527 177.584 -0.255 0.000 1.176 56 A CA 1.849 53.793 52.037 -0.156 0.000 0.631 56 A CB -0.602 18.327 19.000 -0.119 0.000 0.814 56 A HN 0.310 nan 8.150 nan 0.000 0.446 57 Q N -0.031 119.564 119.800 -0.343 0.000 2.079 57 Q HA -0.037 4.308 4.340 0.009 0.000 0.200 57 Q C 1.824 177.355 176.000 -0.782 0.000 0.974 57 Q CA 1.628 57.053 55.803 -0.630 0.000 0.840 57 Q CB -0.485 27.837 28.738 -0.695 0.000 0.898 57 Q HN 0.663 nan 8.270 nan 0.000 0.430 58 L N -0.395 120.569 121.223 -0.430 0.000 2.056 58 L HA -0.155 4.191 4.340 0.009 0.000 0.207 58 L C 2.309 179.087 176.870 -0.155 0.000 1.078 58 L CA 0.855 55.602 54.840 -0.155 0.000 0.749 58 L CB -0.548 41.494 42.059 -0.028 0.000 0.901 58 L HN 0.249 nan 8.230 nan 0.000 0.433 59 L N -0.253 120.816 121.223 -0.256 0.000 2.042 59 L HA -0.253 4.092 4.340 0.009 0.000 0.210 59 L C 2.293 178.740 176.870 -0.705 0.000 1.076 59 L CA 1.470 56.055 54.840 -0.425 0.000 0.749 59 L CB -0.602 41.258 42.059 -0.333 0.000 0.893 59 L HN 0.283 nan 8.230 nan 0.000 0.432 60 D N -0.644 119.497 120.400 -0.432 0.000 2.117 60 D HA -0.224 4.421 4.640 0.009 0.000 0.197 60 D C 2.006 178.283 176.300 -0.039 0.000 0.987 60 D CA 1.239 55.106 54.000 -0.221 0.000 0.829 60 D CB -0.032 40.640 40.800 -0.213 0.000 0.961 60 D HN 0.201 nan 8.370 nan 0.000 0.460 61 W N 0.535 121.782 121.300 -0.089 0.000 2.363 61 W HA 0.003 4.665 4.660 0.003 0.000 0.296 61 W C 2.286 178.781 176.519 -0.040 0.000 1.212 61 W CA 0.289 57.608 57.345 -0.043 0.000 1.260 61 W CB -0.963 28.477 29.460 -0.033 0.000 1.131 61 W HN 0.145 nan 8.180 nan 0.000 0.530 62 I N -1.098 119.544 120.570 0.119 0.000 2.353 62 I HA -0.277 3.899 4.170 0.009 0.000 0.248 62 I C 2.203 178.383 176.117 0.105 0.000 1.119 62 I CA 1.291 62.630 61.300 0.064 0.000 1.417 62 I CB -0.652 37.345 38.000 -0.004 0.000 1.078 62 I HN 0.001 nan 8.210 nan 0.000 0.421 63 H N 0.215 119.333 119.070 0.080 0.000 2.352 63 H HA -0.198 4.363 4.556 0.007 0.000 0.299 63 H C 2.246 177.613 175.328 0.065 0.000 1.097 63 H CA 1.166 57.247 56.048 0.056 0.000 1.311 63 H CB -0.001 29.782 29.762 0.036 0.000 1.377 63 H HN 0.407 nan 8.280 nan 0.000 0.504 64 Q N 0.211 120.138 119.800 0.213 0.000 2.119 64 Q HA -0.082 4.263 4.340 0.009 0.000 0.201 64 Q C 2.599 178.668 176.000 0.114 0.000 0.972 64 Q CA 0.958 56.853 55.803 0.154 0.000 0.847 64 Q CB 0.044 28.884 28.738 0.172 0.000 0.903 64 Q HN 0.476 nan 8.270 nan 0.000 0.433 65 A N 0.860 123.747 122.820 0.113 0.000 1.968 65 A HA -0.020 4.305 4.320 0.009 0.000 0.217 65 A C 2.242 179.871 177.584 0.076 0.000 1.169 65 A CA 1.300 53.385 52.037 0.080 0.000 0.638 65 A CB -0.563 18.481 19.000 0.074 0.000 0.812 65 A HN 0.375 nan 8.150 nan 0.000 0.446 66 A N 0.180 123.057 122.820 0.094 0.000 1.898 66 A HA -0.165 4.161 4.320 0.009 0.000 0.216 66 A C 1.763 179.384 177.584 0.063 0.000 1.181 66 A CA 1.806 53.892 52.037 0.082 0.000 0.620 66 A CB -0.495 18.566 19.000 0.103 0.000 0.819 66 A HN 0.431 nan 8.150 nan 0.000 0.442 67 D N -0.074 120.366 120.400 0.067 0.000 2.178 67 D HA 0.017 4.663 4.640 0.009 0.000 0.202 67 D C 1.928 178.253 176.300 0.042 0.000 0.974 67 D CA 1.425 55.454 54.000 0.048 0.000 0.841 67 D CB -0.240 40.589 40.800 0.049 0.000 0.953 67 D HN 0.431 nan 8.370 nan 0.000 0.478 68 A N 0.161 123.009 122.820 0.046 0.000 2.251 68 A HA 0.454 4.779 4.320 0.009 0.000 0.209 68 A C 1.254 178.858 177.584 0.032 0.000 1.187 68 A CA 0.904 52.963 52.037 0.037 0.000 0.823 68 A CB -0.104 18.918 19.000 0.037 0.000 0.846 68 A HN 0.187 nan 8.150 nan 0.000 0.486 69 A N -0.120 122.722 122.820 0.037 0.000 2.687 69 A HA -0.185 4.141 4.320 0.009 0.000 0.299 69 A C -0.070 177.534 177.584 0.033 0.000 1.497 69 A CA 1.280 53.338 52.037 0.035 0.000 0.751 69 A CB -2.244 16.773 19.000 0.028 0.000 1.048 69 A HN 0.667 nan 8.150 nan 0.000 0.464 70 E N -0.125 120.097 120.200 0.036 0.000 2.191 70 E HA 0.507 4.862 4.350 0.009 0.000 0.274 70 E C -2.561 174.062 176.600 0.038 0.000 0.948 70 E CA -2.363 54.056 56.400 0.032 0.000 0.802 70 E CB 1.044 30.759 29.700 0.025 0.000 1.137 70 E HN 0.317 nan 8.360 nan 0.000 0.397 71 P HA -0.002 nan 4.420 nan 0.000 0.269 71 P C -1.017 176.310 177.300 0.045 0.000 1.209 71 P CA -0.054 63.076 63.100 0.050 0.000 0.776 71 P CB 0.566 32.300 31.700 0.057 0.000 0.876 72 V N 4.468 124.410 119.914 0.048 0.000 2.531 72 V HA 0.371 4.496 4.120 0.009 0.000 0.301 72 V C 0.128 176.246 176.094 0.041 0.000 1.034 72 V CA -0.456 61.869 62.300 0.043 0.000 0.865 72 V CB 1.620 33.471 31.823 0.046 0.000 0.995 72 V HN 0.365 nan 8.190 nan 0.000 0.424 73 I N 5.899 126.497 120.570 0.047 0.000 2.307 73 I HA 0.424 4.599 4.170 0.009 0.000 0.289 73 I C -0.789 175.366 176.117 0.063 0.000 1.021 73 I CA -0.476 60.854 61.300 0.049 0.000 1.224 73 I CB 1.454 39.512 38.000 0.097 0.000 1.376 73 I HN 0.381 nan 8.210 nan 0.000 0.470 74 L N 7.702 128.936 121.223 0.018 0.000 2.343 74 L HA 0.497 4.842 4.340 0.009 0.000 0.278 74 L C -0.664 176.196 176.870 -0.015 0.000 0.996 74 L CA -0.119 54.740 54.840 0.033 0.000 0.831 74 L CB 1.265 43.340 42.059 0.028 0.000 1.232 74 L HN 0.433 nan 8.230 nan 0.000 0.413 75 N N 3.872 122.615 118.700 0.072 0.000 2.621 75 N HA 0.412 5.157 4.740 0.009 0.000 0.237 75 N C 0.332 175.918 175.510 0.127 0.000 0.997 75 N CA 0.229 53.322 53.050 0.073 0.000 0.918 75 N CB 1.737 40.330 38.487 0.176 0.000 1.122 75 N HN 0.744 nan 8.380 nan 0.000 0.510 76 A N 2.242 125.129 122.820 0.112 0.000 2.238 76 A HA 0.389 4.714 4.320 0.009 0.000 0.208 76 A C 1.402 179.028 177.584 0.070 0.000 1.177 76 A CA 0.658 52.746 52.037 0.084 0.000 0.804 76 A CB -0.807 18.225 19.000 0.054 0.000 0.823 76 A HN 0.882 nan 8.150 nan 0.000 0.482 77 G N -0.595 108.268 108.800 0.106 0.000 2.583 77 G HA2 -0.221 3.745 3.960 0.009 0.000 0.292 77 G HA3 -0.221 3.745 3.960 0.009 0.000 0.292 77 G C 1.367 176.281 174.900 0.024 0.000 1.203 77 G CA 0.409 45.553 45.100 0.073 0.000 0.987 77 G HN 1.277 nan 8.290 nan 0.000 0.554 78 G N -0.265 108.578 108.800 0.072 0.000 2.448 78 G HA2 0.137 4.103 3.960 0.009 0.000 0.219 78 G HA3 0.137 4.103 3.960 0.009 0.000 0.219 78 G C 1.869 176.813 174.900 0.074 0.000 1.127 78 G CA 1.284 46.471 45.100 0.145 0.000 0.766 78 G HN 0.749 nan 8.290 nan 0.000 0.552 79 L N 0.862 122.094 121.223 0.014 0.000 2.362 79 L HA -0.044 4.302 4.340 0.009 0.000 0.219 79 L C 2.959 179.817 176.870 -0.020 0.000 1.134 79 L CA 0.974 55.818 54.840 0.007 0.000 0.807 79 L CB -0.674 41.386 42.059 0.002 0.000 0.927 79 L HN 0.148 nan 8.230 nan 0.000 0.447 80 T N -1.555 112.914 114.554 -0.141 0.000 2.737 80 T HA -0.203 4.152 4.350 0.009 0.000 0.269 80 T C 1.532 176.163 174.700 -0.116 0.000 1.040 80 T CA 1.389 63.368 62.100 -0.201 0.000 1.142 80 T CB -0.307 68.309 68.868 -0.420 0.000 0.861 80 T HN 0.449 nan 8.240 nan 0.000 0.456 81 H N 0.231 119.424 119.070 0.205 0.000 2.553 81 H HA 0.236 4.798 4.556 0.010 0.000 0.265 81 H C 2.232 177.785 175.328 0.374 0.000 0.964 81 H CA 1.398 57.595 56.048 0.249 0.000 1.156 81 H CB 0.072 29.959 29.762 0.209 0.000 1.411 81 H HN 0.588 nan 8.280 nan 0.000 0.558 82 T N -3.445 111.322 114.554 0.356 0.000 3.010 82 T HA 0.081 4.436 4.350 0.009 0.000 0.252 82 T C 1.038 175.699 174.700 -0.065 0.000 0.963 82 T CA -0.151 62.076 62.100 0.212 0.000 0.952 82 T CB -0.030 68.904 68.868 0.109 0.000 1.182 82 T HN 0.046 nan 8.240 nan 0.000 0.495 83 S N 1.532 117.176 115.700 -0.093 0.000 2.399 83 S HA 0.442 4.918 4.470 0.009 0.000 0.301 83 S C 1.119 175.517 174.600 -0.337 0.000 1.093 83 S CA -0.609 57.478 58.200 -0.187 0.000 1.077 83 S CB 0.548 63.700 63.200 -0.082 0.000 0.980 83 S HN 0.259 nan 8.310 nan 0.000 0.494 84 V N 5.786 125.428 119.914 -0.452 0.000 2.548 84 V HA -0.065 4.060 4.120 0.009 0.000 0.249 84 V C 2.647 178.645 176.094 -0.160 0.000 1.055 84 V CA 1.883 63.954 62.300 -0.380 0.000 1.065 84 V CB -1.148 30.468 31.823 -0.345 0.000 0.681 84 V HN 0.918 nan 8.190 nan 0.000 0.462 85 A N 0.031 122.777 122.820 -0.124 0.000 1.908 85 A HA -0.217 4.109 4.320 0.009 0.000 0.218 85 A C 2.164 179.725 177.584 -0.039 0.000 1.181 85 A CA 2.089 54.090 52.037 -0.061 0.000 0.627 85 A CB -0.537 18.430 19.000 -0.054 0.000 0.818 85 A HN 0.441 nan 8.150 nan 0.000 0.445 86 L N -0.284 120.907 121.223 -0.052 0.000 2.056 86 L HA -0.085 4.260 4.340 0.009 0.000 0.207 86 L C 2.523 179.392 176.870 -0.001 0.000 1.078 86 L CA 2.176 56.999 54.840 -0.029 0.000 0.749 86 L CB -0.516 41.529 42.059 -0.024 0.000 0.901 86 L HN 0.487 nan 8.230 nan 0.000 0.433 87 R N -0.669 119.829 120.500 -0.003 0.000 2.096 87 R HA -0.179 4.167 4.340 0.009 0.000 0.235 87 R C 1.756 178.077 176.300 0.034 0.000 1.127 87 R CA 1.819 57.939 56.100 0.033 0.000 0.968 87 R CB -0.309 30.024 30.300 0.056 0.000 0.861 87 R HN 0.383 nan 8.270 nan 0.000 0.440 88 D N 0.290 120.700 120.400 0.018 0.000 2.117 88 D HA -0.103 4.542 4.640 0.009 0.000 0.197 88 D C 1.714 178.051 176.300 0.061 0.000 0.987 88 D CA 1.498 55.518 54.000 0.033 0.000 0.829 88 D CB -0.194 40.618 40.800 0.021 0.000 0.961 88 D HN 0.386 nan 8.370 nan 0.000 0.460 89 A N 0.134 122.996 122.820 0.071 0.000 1.898 89 A HA -0.168 4.158 4.320 0.009 0.000 0.216 89 A C 2.461 180.100 177.584 0.092 0.000 1.181 89 A CA 1.171 53.276 52.037 0.115 0.000 0.620 89 A CB -0.853 18.167 19.000 0.033 0.000 0.819 89 A HN 0.351 nan 8.150 nan 0.000 0.442 90 C N -0.847 118.489 119.300 0.059 0.000 2.432 90 C HA 0.149 4.615 4.460 0.009 0.000 0.282 90 C C 3.143 178.167 174.990 0.057 0.000 1.388 90 C CA 0.436 59.488 59.018 0.056 0.000 1.777 90 C CB -1.337 26.430 27.740 0.046 0.000 1.882 90 C HN 0.689 nan 8.230 nan 0.000 0.520 91 A N 0.212 123.066 122.820 0.056 0.000 2.067 91 A HA -0.164 4.162 4.320 0.009 0.000 0.219 91 A C 2.047 179.661 177.584 0.050 0.000 1.158 91 A CA 1.237 53.304 52.037 0.050 0.000 0.661 91 A CB -0.461 18.566 19.000 0.046 0.000 0.801 91 A HN 0.706 nan 8.150 nan 0.000 0.452 92 E N -0.529 119.708 120.200 0.061 0.000 2.285 92 E HA 0.030 4.386 4.350 0.009 0.000 0.194 92 E C -0.277 176.357 176.600 0.057 0.000 0.997 92 E CA -0.177 56.258 56.400 0.059 0.000 0.845 92 E CB -0.122 29.624 29.700 0.077 0.000 0.782 92 E HN 0.587 nan 8.360 nan 0.000 0.491 93 L N 1.785 123.044 121.223 0.060 0.000 2.477 93 L HA -0.031 4.314 4.340 0.009 0.000 0.272 93 L C 1.575 178.473 176.870 0.047 0.000 1.157 93 L CA -0.298 54.575 54.840 0.056 0.000 0.889 93 L CB 0.841 42.933 42.059 0.056 0.000 1.158 93 L HN 0.088 nan 8.230 nan 0.000 0.473 94 S N 1.735 117.461 115.700 0.044 0.000 2.425 94 S HA 0.113 4.588 4.470 0.009 0.000 0.225 94 S C 0.943 175.568 174.600 0.043 0.000 1.024 94 S CA 0.119 58.343 58.200 0.040 0.000 0.951 94 S CB 0.119 63.340 63.200 0.035 0.000 0.796 94 S HN 0.639 nan 8.310 nan 0.000 0.498 95 A N 2.907 125.755 122.820 0.046 0.000 2.332 95 A HA 0.632 4.957 4.320 0.009 0.000 0.258 95 A C -2.551 175.068 177.584 0.059 0.000 1.087 95 A CA -1.673 50.395 52.037 0.051 0.000 0.802 95 A CB -0.562 18.466 19.000 0.047 0.000 1.042 95 A HN 0.251 nan 8.150 nan 0.000 0.489 96 P HA 0.218 nan 4.420 nan 0.000 0.265 96 P C -0.860 176.481 177.300 0.068 0.000 1.187 96 P CA 0.158 63.311 63.100 0.088 0.000 0.766 96 P CB 0.299 32.091 31.700 0.154 0.000 0.820 97 L N 4.913 126.162 121.223 0.043 0.000 2.313 97 L HA 0.576 4.921 4.340 0.009 0.000 0.283 97 L C -1.081 175.780 176.870 -0.014 0.000 1.013 97 L CA -0.339 54.515 54.840 0.023 0.000 0.816 97 L CB 0.924 42.997 42.059 0.022 0.000 1.236 97 L HN 0.256 nan 8.230 nan 0.000 0.419 98 I N 4.873 125.427 120.570 -0.027 0.000 2.410 98 I HA 0.359 4.535 4.170 0.009 0.000 0.286 98 I C -0.588 175.463 176.117 -0.110 0.000 1.009 98 I CA -0.313 60.934 61.300 -0.088 0.000 1.111 98 I CB 1.708 39.647 38.000 -0.102 0.000 1.262 98 I HN 0.824 nan 8.210 nan 0.000 0.443 99 E N 6.629 126.741 120.200 -0.147 0.000 2.259 99 E HA 0.437 4.792 4.350 0.009 0.000 0.281 99 E C -1.604 174.787 176.600 -0.349 0.000 1.027 99 E CA -0.409 55.857 56.400 -0.222 0.000 0.838 99 E CB 1.375 30.967 29.700 -0.179 0.000 1.066 99 E HN 0.439 nan 8.360 nan 0.000 0.401 100 V N 5.553 125.178 119.914 -0.482 0.000 2.656 100 V HA 0.329 4.454 4.120 0.009 0.000 0.307 100 V C -0.812 174.869 176.094 -0.688 0.000 1.051 100 V CA -0.798 61.174 62.300 -0.547 0.000 0.893 100 V CB 1.846 33.286 31.823 -0.639 0.000 0.999 100 V HN 0.698 nan 8.190 nan 0.000 0.426 101 H N 4.334 123.308 119.070 -0.159 0.000 2.667 101 H HA 0.509 5.071 4.556 0.009 0.000 0.353 101 H C 0.675 175.977 175.328 -0.044 0.000 1.072 101 H CA -0.629 55.379 56.048 -0.066 0.000 1.214 101 H CB 2.337 32.090 29.762 -0.015 0.000 1.600 101 H HN 0.463 nan 8.280 nan 0.000 0.527 102 I N 1.027 121.706 120.570 0.182 0.000 2.163 102 I HA -0.189 3.987 4.170 0.009 0.000 0.240 102 I C 1.309 177.508 176.117 0.138 0.000 1.081 102 I CA 1.049 62.457 61.300 0.180 0.000 1.353 102 I CB 0.009 38.197 38.000 0.313 0.000 1.054 102 I HN 0.428 nan 8.210 nan 0.000 0.407 103 S N 1.067 116.855 115.700 0.147 0.000 2.617 103 S HA 0.119 4.595 4.470 0.009 0.000 0.269 103 S C 0.203 174.804 174.600 0.002 0.000 1.292 103 S CA -0.732 57.468 58.200 0.000 0.000 1.010 103 S CB 0.931 64.043 63.200 -0.147 0.000 0.944 103 S HN 0.226 nan 8.310 nan 0.000 0.536 104 N N 1.623 120.301 118.700 -0.036 0.000 2.421 104 N HA 0.038 4.784 4.740 0.009 0.000 0.260 104 N C 0.715 176.166 175.510 -0.098 0.000 1.173 104 N CA -0.084 52.950 53.050 -0.028 0.000 0.960 104 N CB 0.401 38.883 38.487 -0.008 0.000 1.273 104 N HN 0.554 nan 8.380 nan 0.000 0.497 105 V N 4.430 124.239 119.914 -0.175 0.000 3.078 105 V HA -0.135 3.990 4.120 0.009 0.000 0.265 105 V C 1.358 177.202 176.094 -0.417 0.000 1.122 105 V CA 1.434 63.541 62.300 -0.321 0.000 1.141 105 V CB -0.683 30.904 31.823 -0.392 0.000 0.735 105 V HN 0.695 nan 8.190 nan 0.000 0.498 106 H N -0.812 118.190 119.070 -0.114 0.000 2.553 106 H HA 0.319 4.880 4.556 0.009 0.000 0.265 106 H C 1.824 177.076 175.328 -0.127 0.000 0.964 106 H CA 0.868 56.838 56.048 -0.131 0.000 1.156 106 H CB 0.255 29.959 29.762 -0.097 0.000 1.411 106 H HN 0.506 nan 8.280 nan 0.000 0.558 107 A N 0.901 123.698 122.820 -0.038 0.000 2.423 107 A HA 0.200 4.525 4.320 0.009 0.000 0.246 107 A C 1.256 178.773 177.584 -0.111 0.000 1.278 107 A CA -0.255 51.745 52.037 -0.061 0.000 0.903 107 A CB 0.187 19.159 19.000 -0.047 0.000 0.997 107 A HN 0.161 nan 8.150 nan 0.000 0.510 108 R N -0.350 120.050 120.500 -0.168 0.000 3.237 108 R HA 0.461 4.806 4.340 0.009 0.000 0.193 108 R C -0.753 175.379 176.300 -0.280 0.000 1.551 108 R CA -0.913 55.057 56.100 -0.218 0.000 0.855 108 R CB -0.029 30.119 30.300 -0.254 0.000 2.062 108 R HN 0.218 nan 8.270 nan 0.000 0.507 109 E N 1.774 121.715 120.200 -0.432 0.000 2.398 109 E HA -0.048 4.307 4.350 0.009 0.000 0.263 109 E C 0.605 176.843 176.600 -0.602 0.000 1.046 109 E CA 0.021 56.075 56.400 -0.576 0.000 0.908 109 E CB 0.553 29.640 29.700 -1.021 0.000 0.963 109 E HN 0.340 nan 8.360 nan 0.000 0.431 110 E N 1.945 121.937 120.200 -0.347 0.000 2.130 110 E HA -0.200 4.155 4.350 0.009 0.000 0.196 110 E C 1.590 178.108 176.600 -0.137 0.000 0.998 110 E CA 1.125 57.422 56.400 -0.172 0.000 0.806 110 E CB -0.131 29.570 29.700 0.001 0.000 0.738 110 E HN 0.670 nan 8.360 nan 0.000 0.459 111 F N -0.270 119.663 119.950 -0.029 0.000 2.546 111 F HA 0.039 4.571 4.527 0.008 0.000 0.298 111 F C 1.781 177.462 175.800 -0.199 0.000 1.120 111 F CA 0.523 58.518 58.000 -0.009 0.000 1.456 111 F CB -0.503 38.485 39.000 -0.019 0.000 1.088 111 F HN -0.162 nan 8.300 nan 0.000 0.572 112 R N 0.562 120.723 120.500 -0.565 0.000 2.310 112 R HA 0.188 4.534 4.340 0.009 0.000 0.202 112 R C 1.315 177.351 176.300 -0.441 0.000 0.933 112 R CA 0.057 55.699 56.100 -0.763 0.000 1.054 112 R CB -0.116 29.726 30.300 -0.764 0.000 0.985 112 R HN 0.353 nan 8.270 nan 0.000 0.489 113 R N 0.094 120.344 120.500 -0.417 0.000 2.359 113 R HA 0.093 4.438 4.340 0.009 0.000 0.231 113 R C -0.034 175.970 176.300 -0.494 0.000 0.913 113 R CA 0.304 56.133 56.100 -0.451 0.000 1.075 113 R CB 0.434 30.463 30.300 -0.451 0.000 1.087 113 R HN 0.267 nan 8.270 nan 0.000 0.515 114 H N -0.313 118.780 119.070 0.038 0.000 2.551 114 H HA 0.115 4.676 4.556 0.009 0.000 0.238 114 H C -0.230 175.081 175.328 -0.027 0.000 1.345 114 H CA -0.412 55.635 56.048 -0.001 0.000 1.105 114 H CB 0.595 30.327 29.762 -0.050 0.000 1.805 114 H HN -0.052 nan 8.280 nan 0.000 0.553 115 S N 0.558 116.332 115.700 0.122 0.000 2.563 115 S HA -0.087 4.388 4.470 0.009 0.000 0.294 115 S C 1.006 175.631 174.600 0.041 0.000 1.279 115 S CA -0.151 58.121 58.200 0.119 0.000 1.069 115 S CB 0.251 63.535 63.200 0.140 0.000 0.828 115 S HN 0.351 nan 8.310 nan 0.000 0.497 116 Y N 3.674 124.033 120.300 0.099 0.000 2.509 116 Y HA 0.090 4.645 4.550 0.009 0.000 0.293 116 Y C 1.679 177.612 175.900 0.054 0.000 1.133 116 Y CA 0.890 59.033 58.100 0.072 0.000 1.283 116 Y CB -0.032 38.462 38.460 0.056 0.000 1.001 116 Y HN 0.602 nan 8.280 nan 0.000 0.555 117 L N -2.261 119.073 121.223 0.185 0.000 2.298 117 L HA -0.067 4.279 4.340 0.009 0.000 0.209 117 L C 2.305 179.222 176.870 0.078 0.000 1.084 117 L CA 0.458 55.367 54.840 0.115 0.000 0.816 117 L CB -0.494 41.616 42.059 0.085 0.000 0.967 117 L HN -0.053 nan 8.230 nan 0.000 0.460 118 S N 0.713 116.461 115.700 0.079 0.000 2.374 118 S HA -0.119 4.356 4.470 0.009 0.000 0.227 118 S C -0.462 174.163 174.600 0.041 0.000 1.037 118 S CA 1.669 59.902 58.200 0.055 0.000 1.024 118 S CB -1.114 62.130 63.200 0.073 0.000 0.861 118 S HN 0.314 nan 8.310 nan 0.000 0.456 119 P HA 0.041 nan 4.420 nan 0.000 0.226 119 P C 0.978 178.302 177.300 0.040 0.000 1.153 119 P CA 0.735 63.861 63.100 0.043 0.000 0.777 119 P CB -0.144 31.587 31.700 0.051 0.000 0.794 120 I N -6.299 114.298 120.570 0.045 0.000 4.227 120 I HA 0.417 4.592 4.170 0.009 0.000 0.334 120 I C 0.774 176.907 176.117 0.027 0.000 1.341 120 I CA -0.736 60.588 61.300 0.040 0.000 1.123 120 I CB -0.473 37.558 38.000 0.052 0.000 1.097 120 I HN -0.295 nan 8.210 nan 0.000 0.399 121 A N 0.970 123.800 122.820 0.017 0.000 2.332 121 A HA 0.505 4.831 4.320 0.009 0.000 0.258 121 A C 1.342 178.913 177.584 -0.022 0.000 1.087 121 A CA 0.321 52.355 52.037 -0.005 0.000 0.802 121 A CB 0.089 19.076 19.000 -0.022 0.000 1.042 121 A HN 0.314 nan 8.150 nan 0.000 0.489 122 T N 0.670 115.201 114.554 -0.037 0.000 2.737 122 T HA 0.251 4.607 4.350 0.009 0.000 0.265 122 T C 0.993 175.616 174.700 -0.127 0.000 1.038 122 T CA 1.606 63.670 62.100 -0.060 0.000 1.144 122 T CB -0.219 68.624 68.868 -0.042 0.000 0.866 122 T HN 1.218 nan 8.240 nan 0.000 0.434 123 G N -0.498 108.199 108.800 -0.173 0.000 2.682 123 G HA2 0.557 4.523 3.960 0.009 0.000 0.290 123 G HA3 0.557 4.523 3.960 0.009 0.000 0.290 123 G C -2.064 172.737 174.900 -0.165 0.000 1.425 123 G CA -0.616 44.363 45.100 -0.202 0.000 0.807 123 G HN 0.144 nan 8.290 nan 0.000 0.482 124 V N 0.378 120.208 119.914 -0.140 0.000 2.638 124 V HA 0.573 4.699 4.120 0.009 0.000 0.306 124 V C -0.584 175.444 176.094 -0.110 0.000 1.052 124 V CA -0.555 61.677 62.300 -0.113 0.000 0.885 124 V CB 1.724 33.527 31.823 -0.033 0.000 0.999 124 V HN 0.656 nan 8.190 nan 0.000 0.424 125 I N 4.202 124.689 120.570 -0.139 0.000 2.418 125 I HA 0.651 4.826 4.170 0.009 0.000 0.287 125 I C -0.907 175.159 176.117 -0.086 0.000 1.008 125 I CA -0.767 60.467 61.300 -0.110 0.000 1.104 125 I CB 2.066 39.984 38.000 -0.137 0.000 1.264 125 I HN 0.294 nan 8.210 nan 0.000 0.438 126 V N 4.495 124.404 119.914 -0.008 0.000 2.709 126 V HA 0.618 4.743 4.120 0.009 0.000 0.308 126 V C 0.699 176.818 176.094 0.040 0.000 1.062 126 V CA -0.007 62.326 62.300 0.054 0.000 0.901 126 V CB 1.755 33.656 31.823 0.130 0.000 1.003 126 V HN 1.002 nan 8.190 nan 0.000 0.425 127 G N 3.877 112.702 108.800 0.042 0.000 2.148 127 G HA2 -0.217 3.749 3.960 0.009 0.000 0.254 127 G HA3 -0.217 3.749 3.960 0.009 0.000 0.254 127 G C 0.351 175.261 174.900 0.016 0.000 0.981 127 G CA 0.512 45.627 45.100 0.025 0.000 0.670 127 G HN 0.681 nan 8.290 nan 0.000 0.528 128 L N 0.445 121.674 121.223 0.011 0.000 2.741 128 L HA 0.450 4.795 4.340 0.009 0.000 0.237 128 L C 1.838 178.723 176.870 0.025 0.000 1.178 128 L CA 0.176 55.022 54.840 0.010 0.000 0.973 128 L CB -0.530 41.527 42.059 -0.003 0.000 1.255 128 L HN 0.877 nan 8.230 nan 0.000 0.498 129 G N 1.064 109.889 108.800 0.042 0.000 2.569 129 G HA2 -0.370 3.595 3.960 0.009 0.000 0.259 129 G HA3 -0.370 3.595 3.960 0.009 0.000 0.259 129 G C 0.473 175.439 174.900 0.111 0.000 1.263 129 G CA 0.225 45.371 45.100 0.077 0.000 0.928 129 G HN 0.108 nan 8.290 nan 0.000 0.572 130 I N 1.007 121.665 120.570 0.147 0.000 2.614 130 I HA -0.018 4.158 4.170 0.009 0.000 0.258 130 I C 2.737 178.988 176.117 0.223 0.000 1.189 130 I CA 2.245 63.684 61.300 0.231 0.000 1.462 130 I CB -0.121 37.965 38.000 0.145 0.000 1.092 130 I HN 0.612 nan 8.210 nan 0.000 0.442 131 Q N -0.112 119.760 119.800 0.119 0.000 2.291 131 Q HA -0.135 4.211 4.340 0.009 0.000 0.205 131 Q C 2.206 178.247 176.000 0.068 0.000 0.970 131 Q CA 1.131 56.986 55.803 0.087 0.000 0.876 131 Q CB -0.262 28.507 28.738 0.051 0.000 0.935 131 Q HN 0.606 nan 8.270 nan 0.000 0.455 132 G N -0.171 108.642 108.800 0.021 0.000 2.469 132 G HA2 -0.285 3.680 3.960 0.009 0.000 0.220 132 G HA3 -0.285 3.680 3.960 0.009 0.000 0.220 132 G C 0.814 175.646 174.900 -0.114 0.000 1.136 132 G CA 0.949 45.997 45.100 -0.087 0.000 0.759 132 G HN 0.417 nan 8.290 nan 0.000 0.562 133 Y N 0.495 120.791 120.300 -0.006 0.000 2.200 133 Y HA 0.021 4.578 4.550 0.012 0.000 0.290 133 Y C 2.820 178.718 175.900 -0.004 0.000 1.137 133 Y CA 0.866 58.958 58.100 -0.013 0.000 1.163 133 Y CB -0.254 38.193 38.460 -0.022 0.000 0.988 133 Y HN 0.072 nan 8.280 nan 0.000 0.518 134 L N -0.665 120.657 121.223 0.165 0.000 2.093 134 L HA -0.198 4.147 4.340 0.009 0.000 0.208 134 L C 2.115 179.030 176.870 0.074 0.000 1.085 134 L CA 1.066 55.964 54.840 0.096 0.000 0.755 134 L CB -0.732 41.370 42.059 0.072 0.000 0.904 134 L HN 0.289 nan 8.230 nan 0.000 0.435 135 L N -0.068 121.191 121.223 0.059 0.000 2.093 135 L HA -0.135 4.210 4.340 0.009 0.000 0.208 135 L C 2.919 179.831 176.870 0.071 0.000 1.085 135 L CA 0.977 55.849 54.840 0.052 0.000 0.755 135 L CB -0.739 41.335 42.059 0.024 0.000 0.904 135 L HN 0.220 nan 8.230 nan 0.000 0.435 136 A N 0.244 123.093 122.820 0.049 0.000 1.933 136 A HA -0.142 4.183 4.320 0.009 0.000 0.218 136 A C 2.279 179.940 177.584 0.128 0.000 1.175 136 A CA 1.272 53.346 52.037 0.062 0.000 0.628 136 A CB -0.611 18.392 19.000 0.005 0.000 0.814 136 A HN 0.333 nan 8.150 nan 0.000 0.444 137 L N -1.210 120.076 121.223 0.105 0.000 2.017 137 L HA -0.193 4.153 4.340 0.009 0.000 0.208 137 L C 2.814 179.741 176.870 0.095 0.000 1.073 137 L CA 1.850 56.745 54.840 0.092 0.000 0.745 137 L CB -0.419 41.680 42.059 0.067 0.000 0.894 137 L HN 0.439 nan 8.230 nan 0.000 0.432 138 R N -0.963 119.595 120.500 0.097 0.000 2.096 138 R HA -0.244 4.102 4.340 0.009 0.000 0.235 138 R C 2.418 178.793 176.300 0.126 0.000 1.127 138 R CA 1.553 57.706 56.100 0.089 0.000 0.968 138 R CB -0.369 29.979 30.300 0.080 0.000 0.861 138 R HN 0.300 nan 8.270 nan 0.000 0.440 139 Y N 0.873 121.207 120.300 0.057 0.000 2.145 139 Y HA -0.186 4.368 4.550 0.008 0.000 0.286 139 Y C 1.710 177.701 175.900 0.152 0.000 1.145 139 Y CA 1.767 59.924 58.100 0.095 0.000 1.148 139 Y CB -0.229 38.240 38.460 0.016 0.000 0.981 139 Y HN 0.023 nan 8.280 nan 0.000 0.507 140 L N -0.166 121.118 121.223 0.103 0.000 2.201 140 L HA -0.136 4.209 4.340 0.009 0.000 0.212 140 L C 2.661 179.519 176.870 -0.021 0.000 1.105 140 L CA 0.897 55.752 54.840 0.025 0.000 0.775 140 L CB -0.798 41.323 42.059 0.104 0.000 0.913 140 L HN 0.345 nan 8.230 nan 0.000 0.440 141 A N -0.362 122.453 122.820 -0.008 0.000 2.121 141 A HA -0.148 4.178 4.320 0.009 0.000 0.218 141 A C 1.905 179.447 177.584 -0.070 0.000 1.154 141 A CA 1.315 53.337 52.037 -0.025 0.000 0.679 141 A CB -0.198 18.798 19.000 -0.006 0.000 0.795 141 A HN 0.453 nan 8.150 nan 0.000 0.458 142 E N -1.863 118.267 120.200 -0.117 0.000 2.538 142 E HA 0.205 4.561 4.350 0.009 0.000 0.207 142 E C -0.516 175.800 176.600 -0.473 0.000 1.002 142 E CA -0.114 56.148 56.400 -0.230 0.000 0.952 142 E CB 0.370 29.948 29.700 -0.202 0.000 1.031 142 E HN 0.775 nan 8.360 nan 0.000 0.476 143 H N 0.000 118.897 119.070 -0.289 0.000 2.539 143 H HA 0.000 4.561 4.556 0.008 0.000 0.296 143 H CA 0.000 55.875 56.048 -0.288 0.000 1.023 143 H CB 0.000 29.417 29.762 -0.575 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496