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_W 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 0.000 176.870 176.870 0.000 0.000 1.165 3 L CA 0.000 54.841 54.840 0.001 0.000 0.813 3 L CB 0.000 42.061 42.059 0.003 0.000 0.961 4 I N 2.529 123.099 120.570 0.000 0.000 2.342 4 I HA 0.668 4.838 4.170 -0.000 0.000 0.291 4 I C -0.022 176.094 176.117 -0.001 0.000 1.010 4 I CA -1.164 60.133 61.300 -0.005 0.000 1.308 4 I CB 1.627 39.621 38.000 -0.009 0.000 1.400 4 I HN 0.500 nan 8.210 nan 0.000 0.488 5 V N 6.601 126.512 119.914 -0.006 0.000 2.384 5 V HA 0.282 4.401 4.120 -0.000 0.000 0.287 5 V C 0.014 176.097 176.094 -0.018 0.000 1.020 5 V CA -0.820 61.480 62.300 0.002 0.000 0.850 5 V CB 1.373 33.206 31.823 0.016 0.000 0.987 5 V HN 0.658 nan 8.190 nan 0.000 0.436 6 N N 3.458 122.148 118.700 -0.017 0.000 2.434 6 N HA 0.387 5.127 4.740 -0.000 0.000 0.272 6 N C -0.887 174.605 175.510 -0.031 0.000 1.040 6 N CA -0.252 52.769 53.050 -0.048 0.000 0.956 6 N CB 2.368 40.827 38.487 -0.046 0.000 1.108 6 N HN 0.375 nan 8.380 nan 0.000 0.481 7 V N 4.544 124.422 119.914 -0.060 0.000 2.334 7 V HA 0.355 4.475 4.120 -0.000 0.000 0.281 7 V C 0.061 176.125 176.094 -0.050 0.000 1.016 7 V CA -0.633 61.655 62.300 -0.020 0.000 0.832 7 V CB 1.056 32.861 31.823 -0.030 0.000 0.999 7 V HN 0.485 nan 8.190 nan 0.000 0.439 8 I N 4.515 125.097 120.570 0.020 0.000 2.362 8 I HA 0.493 4.663 4.170 -0.000 0.000 0.289 8 I C -0.277 175.909 176.117 0.114 0.000 0.994 8 I CA -0.516 60.815 61.300 0.052 0.000 1.158 8 I CB 1.726 39.796 38.000 0.117 0.000 1.315 8 I HN 0.489 nan 8.210 nan 0.000 0.451 9 N N 4.311 123.092 118.700 0.135 0.000 2.392 9 N HA 0.503 5.243 4.740 -0.000 0.000 0.283 9 N C 0.360 175.951 175.510 0.134 0.000 1.003 9 N CA -0.172 52.966 53.050 0.146 0.000 0.892 9 N CB 2.503 41.094 38.487 0.173 0.000 1.193 9 N HN 0.812 nan 8.380 nan 0.000 0.487 10 G N 1.648 110.500 108.800 0.087 0.000 2.494 10 G HA2 0.319 4.279 3.960 -0.000 0.000 0.270 10 G HA3 0.319 4.279 3.960 -0.000 0.000 0.270 10 G C -2.491 172.426 174.900 0.028 0.000 1.423 10 G CA -0.931 44.203 45.100 0.057 0.000 1.055 10 G HN 0.292 nan 8.290 nan 0.000 0.536 11 P HA 0.048 nan 4.420 nan 0.000 0.265 11 P C 0.064 177.352 177.300 -0.019 0.000 1.187 11 P CA 0.339 63.437 63.100 -0.005 0.000 0.766 11 P CB 0.383 32.084 31.700 0.002 0.000 0.820 12 N N 0.124 118.803 118.700 -0.035 0.000 2.955 12 N HA -0.191 4.549 4.740 -0.000 0.000 0.230 12 N C 0.645 176.100 175.510 -0.091 0.000 0.891 12 N CA 0.992 54.008 53.050 -0.057 0.000 1.002 12 N CB -1.682 36.774 38.487 -0.053 0.000 1.063 12 N HN 0.363 nan 8.380 nan 0.000 0.601 13 L N 0.497 121.676 121.223 -0.074 0.000 2.554 13 L HA 0.129 4.469 4.340 -0.000 0.000 0.226 13 L C 2.224 179.061 176.870 -0.055 0.000 1.137 13 L CA 0.986 55.794 54.840 -0.053 0.000 0.863 13 L CB -0.051 42.018 42.059 0.018 0.000 0.985 13 L HN 0.269 nan 8.230 nan 0.000 0.451 14 G N -0.283 108.422 108.800 -0.159 0.000 2.920 14 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.208 14 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.208 14 G C 1.320 176.144 174.900 -0.127 0.000 1.159 14 G CA -0.177 44.745 45.100 -0.297 0.000 0.784 14 G HN 0.289 nan 8.290 nan 0.000 0.535 15 R N -0.128 120.334 120.500 -0.064 0.000 2.546 15 R HA 0.287 4.627 4.340 -0.000 0.000 0.320 15 R C 0.037 176.339 176.300 0.003 0.000 1.021 15 R CA -0.452 55.633 56.100 -0.026 0.000 1.088 15 R CB 0.206 30.490 30.300 -0.027 0.000 1.278 15 R HN 0.245 nan 8.270 nan 0.000 0.557 16 L N 0.564 121.801 121.223 0.024 0.000 2.514 16 L HA -0.039 4.301 4.340 -0.000 0.000 0.280 16 L C 1.493 178.399 176.870 0.061 0.000 1.223 16 L CA 1.382 56.252 54.840 0.050 0.000 0.864 16 L CB 0.383 42.489 42.059 0.077 0.000 1.118 16 L HN 0.560 nan 8.230 nan 0.000 0.494 17 G N 1.988 110.831 108.800 0.073 0.000 2.729 17 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.216 17 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.216 17 G C 1.217 176.154 174.900 0.062 0.000 1.252 17 G CA 0.462 45.600 45.100 0.063 0.000 0.751 17 G HN 0.657 nan 8.290 nan 0.000 0.527 18 R N 1.488 122.020 120.500 0.053 0.000 2.066 18 R HA 0.157 4.497 4.340 -0.000 0.000 0.224 18 R C 1.566 177.906 176.300 0.066 0.000 1.122 18 R CA 0.758 56.887 56.100 0.049 0.000 0.974 18 R CB -0.116 30.205 30.300 0.034 0.000 0.871 18 R HN 0.374 nan 8.270 nan 0.000 0.435 19 R N 2.426 122.967 120.500 0.069 0.000 2.457 19 R HA -0.052 4.288 4.340 -0.000 0.000 0.335 19 R C -0.869 175.551 176.300 0.201 0.000 1.003 19 R CA 0.455 56.612 56.100 0.095 0.000 1.003 19 R CB -0.127 30.189 30.300 0.026 0.000 0.950 19 R HN 0.269 nan 8.270 nan 0.000 0.428 20 E N 3.379 123.685 120.200 0.176 0.000 2.272 20 E HA -0.196 4.154 4.350 -0.000 0.000 0.160 20 E C -1.911 174.782 176.600 0.156 0.000 1.627 20 E CA -0.140 56.363 56.400 0.171 0.000 0.641 20 E CB -0.231 29.593 29.700 0.208 0.000 1.060 20 E HN 0.645 nan 8.360 nan 0.000 0.324 21 P HA -0.201 nan 4.420 nan 0.000 0.219 21 P C 1.233 178.559 177.300 0.044 0.000 1.146 21 P CA 1.630 64.779 63.100 0.083 0.000 0.808 21 P CB 0.205 31.940 31.700 0.059 0.000 0.779 22 A N -1.081 121.749 122.820 0.017 0.000 2.121 22 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 22 A C 2.064 179.607 177.584 -0.068 0.000 1.154 22 A CA 1.433 53.459 52.037 -0.017 0.000 0.679 22 A CB -1.123 17.866 19.000 -0.018 0.000 0.795 22 A HN 0.092 nan 8.150 nan 0.000 0.458 23 V N -2.913 116.929 119.914 -0.120 0.000 2.806 23 V HA 0.005 4.125 4.120 -0.000 0.000 0.239 23 V C 1.630 177.485 176.094 -0.399 0.000 1.113 23 V CA 0.958 63.056 62.300 -0.336 0.000 1.137 23 V CB -0.619 30.874 31.823 -0.550 0.000 0.865 23 V HN 0.621 nan 8.190 nan 0.000 0.482 24 Y N 0.514 120.839 120.300 0.041 0.000 2.481 24 Y HA 0.593 5.143 4.550 -0.000 0.000 0.247 24 Y C 1.289 177.222 175.900 0.055 0.000 1.151 24 Y CA 0.408 58.542 58.100 0.056 0.000 1.238 24 Y CB 0.814 39.315 38.460 0.069 0.000 1.179 24 Y HN 0.347 nan 8.280 nan 0.000 0.524 25 G N 0.158 109.046 108.800 0.146 0.000 2.710 25 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.668 25 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.668 25 G C 0.520 175.480 174.900 0.099 0.000 1.320 25 G CA -0.464 44.698 45.100 0.103 0.000 0.860 25 G HN 0.453 nan 8.290 nan 0.000 0.538 26 G N -0.839 108.002 108.800 0.069 0.000 3.575 26 G HA2 0.496 4.456 3.960 -0.000 0.000 0.273 26 G HA3 0.496 4.456 3.960 -0.000 0.000 0.273 26 G C 0.485 175.413 174.900 0.047 0.000 1.053 26 G CA 1.095 46.229 45.100 0.056 0.000 0.803 26 G HN 1.026 nan 8.290 nan 0.000 0.528 27 T N 2.004 116.588 114.554 0.050 0.000 2.780 27 T HA 0.424 4.774 4.350 -0.000 0.000 0.294 27 T C 0.826 175.544 174.700 0.031 0.000 0.949 27 T CA -0.244 61.875 62.100 0.032 0.000 1.074 27 T CB 1.364 70.246 68.868 0.024 0.000 0.910 27 T HN 0.288 nan 8.240 nan 0.000 0.501 28 T N 0.302 114.869 114.554 0.022 0.000 2.813 28 T HA 0.101 4.451 4.350 -0.000 0.000 0.297 28 T C 1.276 175.990 174.700 0.024 0.000 1.036 28 T CA -0.597 61.524 62.100 0.034 0.000 1.044 28 T CB 0.656 69.543 68.868 0.032 0.000 0.993 28 T HN 0.677 nan 8.240 nan 0.000 0.535 29 H N 0.554 119.600 119.070 -0.041 0.000 2.389 29 H HA -0.096 4.459 4.556 -0.000 0.000 0.299 29 H C 1.223 176.507 175.328 -0.072 0.000 1.081 29 H CA 2.122 58.129 56.048 -0.068 0.000 1.345 29 H CB -0.079 29.646 29.762 -0.060 0.000 1.393 29 H HN 0.682 nan 8.280 nan 0.000 0.520 30 D N 0.552 120.978 120.400 0.044 0.000 2.117 30 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 30 D C 2.147 178.408 176.300 -0.065 0.000 0.987 30 D CA 0.984 54.980 54.000 -0.006 0.000 0.829 30 D CB -0.245 40.567 40.800 0.020 0.000 0.961 30 D HN 0.565 nan 8.370 nan 0.000 0.460 31 E N -0.237 119.929 120.200 -0.057 0.000 2.106 31 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 31 E C 2.007 178.544 176.600 -0.105 0.000 0.984 31 E CA 0.184 56.547 56.400 -0.061 0.000 0.806 31 E CB -0.022 29.658 29.700 -0.034 0.000 0.750 31 E HN 0.122 nan 8.360 nan 0.000 0.458 32 L N 0.567 121.688 121.223 -0.171 0.000 2.046 32 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 32 L C 2.142 178.841 176.870 -0.285 0.000 1.077 32 L CA 1.357 56.044 54.840 -0.255 0.000 0.747 32 L CB -0.351 41.473 42.059 -0.392 0.000 0.896 32 L HN -0.068 nan 8.230 nan 0.000 0.432 33 V N 0.400 120.127 119.914 -0.312 0.000 2.287 33 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 33 V C 2.836 178.842 176.094 -0.147 0.000 1.053 33 V CA 1.877 64.032 62.300 -0.242 0.000 1.027 33 V CB -1.453 30.255 31.823 -0.192 0.000 0.646 33 V HN 0.637 nan 8.190 nan 0.000 0.447 34 A N -0.749 122.005 122.820 -0.111 0.000 1.972 34 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 34 A C 2.212 179.757 177.584 -0.064 0.000 1.169 34 A CA 1.621 53.615 52.037 -0.072 0.000 0.635 34 A CB -0.479 18.489 19.000 -0.053 0.000 0.810 34 A HN 0.510 nan 8.150 nan 0.000 0.446 35 L N -0.693 120.485 121.223 -0.074 0.000 2.056 35 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 35 L C 2.411 179.251 176.870 -0.050 0.000 1.078 35 L CA 1.076 55.884 54.840 -0.054 0.000 0.749 35 L CB -0.362 41.667 42.059 -0.051 0.000 0.901 35 L HN 0.378 nan 8.230 nan 0.000 0.433 36 I N -0.515 120.007 120.570 -0.080 0.000 2.252 36 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 36 I C 2.374 178.462 176.117 -0.048 0.000 1.102 36 I CA 1.250 62.512 61.300 -0.065 0.000 1.385 36 I CB -0.243 37.691 38.000 -0.111 0.000 1.064 36 I HN 0.269 nan 8.210 nan 0.000 0.414 37 E N 0.447 120.612 120.200 -0.059 0.000 2.077 37 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 37 E C 2.273 178.855 176.600 -0.030 0.000 0.989 37 E CA 0.996 57.369 56.400 -0.045 0.000 0.800 37 E CB -0.099 29.571 29.700 -0.050 0.000 0.746 37 E HN 0.334 nan 8.360 nan 0.000 0.452 38 R N 0.850 121.333 120.500 -0.028 0.000 2.090 38 R HA -0.155 4.185 4.340 -0.000 0.000 0.228 38 R C 2.135 178.428 176.300 -0.011 0.000 1.110 38 R CA 1.357 57.446 56.100 -0.019 0.000 0.973 38 R CB 0.106 30.396 30.300 -0.018 0.000 0.869 38 R HN -0.017 nan 8.270 nan 0.000 0.440 39 E N 0.115 120.310 120.200 -0.009 0.000 2.046 39 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 39 E C 1.667 178.268 176.600 0.003 0.000 0.982 39 E CA 1.509 57.910 56.400 0.002 0.000 0.800 39 E CB -0.126 29.580 29.700 0.011 0.000 0.756 39 E HN 0.400 nan 8.360 nan 0.000 0.449 40 A N 0.743 123.562 122.820 -0.002 0.000 1.933 40 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 40 A C 2.398 179.979 177.584 -0.004 0.000 1.175 40 A CA 1.815 53.851 52.037 -0.001 0.000 0.628 40 A CB -0.909 18.087 19.000 -0.007 0.000 0.814 40 A HN 0.378 nan 8.150 nan 0.000 0.444 41 A N -0.116 122.699 122.820 -0.008 0.000 1.933 41 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 41 A C 1.889 179.469 177.584 -0.006 0.000 1.175 41 A CA 1.638 53.670 52.037 -0.009 0.000 0.628 41 A CB -0.466 18.527 19.000 -0.011 0.000 0.814 41 A HN 0.635 nan 8.150 nan 0.000 0.444 42 E N -0.513 119.684 120.200 -0.004 0.000 2.208 42 E HA -0.013 4.337 4.350 -0.000 0.000 0.193 42 E C 1.366 177.965 176.600 -0.001 0.000 0.988 42 E CA 0.634 57.033 56.400 -0.002 0.000 0.828 42 E CB -0.130 29.570 29.700 -0.000 0.000 0.763 42 E HN 0.607 nan 8.360 nan 0.000 0.478 43 L N -0.446 120.777 121.223 0.001 0.000 2.592 43 L HA 0.184 4.524 4.340 -0.000 0.000 0.227 43 L C 1.043 177.912 176.870 -0.003 0.000 1.127 43 L CA 0.159 54.999 54.840 0.001 0.000 0.884 43 L CB 0.250 42.314 42.059 0.009 0.000 1.065 43 L HN 0.197 nan 8.230 nan 0.000 0.457 44 G N 0.974 109.771 108.800 -0.004 0.000 2.225 44 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.264 44 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.264 44 G C -0.283 174.614 174.900 -0.006 0.000 1.060 44 G CA -0.018 45.078 45.100 -0.006 0.000 0.833 44 G HN 0.234 nan 8.290 nan 0.000 0.498 45 L N -1.374 119.846 121.223 -0.004 0.000 2.371 45 L HA 0.891 5.231 4.340 -0.000 0.000 0.262 45 L C 0.411 177.276 176.870 -0.009 0.000 1.006 45 L CA -0.749 54.088 54.840 -0.004 0.000 0.818 45 L CB 2.020 44.080 42.059 0.002 0.000 1.354 45 L HN 0.226 nan 8.230 nan 0.000 0.415 46 K N 1.203 121.596 120.400 -0.011 0.000 2.240 46 K HA 0.861 5.181 4.320 -0.000 0.000 0.271 46 K C -0.491 176.095 176.600 -0.024 0.000 1.018 46 K CA -0.184 56.092 56.287 -0.018 0.000 0.874 46 K CB 1.486 33.975 32.500 -0.018 0.000 1.098 46 K HN 0.715 nan 8.250 nan 0.000 0.458 47 A N 1.509 124.309 122.820 -0.033 0.000 2.304 47 A HA 0.676 4.996 4.320 -0.000 0.000 0.323 47 A C -0.613 176.930 177.584 -0.067 0.000 1.195 47 A CA -0.564 51.447 52.037 -0.044 0.000 0.826 47 A CB 1.031 20.005 19.000 -0.042 0.000 1.184 47 A HN 0.725 nan 8.150 nan 0.000 0.496 48 V N 3.967 123.830 119.914 -0.085 0.000 2.313 48 V HA 0.311 4.431 4.120 -0.000 0.000 0.278 48 V C -0.345 175.649 176.094 -0.167 0.000 1.017 48 V CA -0.424 61.800 62.300 -0.127 0.000 0.823 48 V CB 1.179 32.918 31.823 -0.140 0.000 1.010 48 V HN 0.615 nan 8.190 nan 0.000 0.443 49 V N 6.530 126.341 119.914 -0.172 0.000 2.350 49 V HA 0.576 4.696 4.120 -0.000 0.000 0.276 49 V C 0.168 176.133 176.094 -0.216 0.000 1.028 49 V CA -0.582 61.606 62.300 -0.187 0.000 0.860 49 V CB 1.170 32.879 31.823 -0.190 0.000 0.990 49 V HN 0.817 nan 8.190 nan 0.000 0.453 50 R N 3.295 123.613 120.500 -0.303 0.000 2.744 50 R HA 0.643 4.982 4.340 -0.000 0.000 0.279 50 R C -1.163 175.025 176.300 -0.186 0.000 0.977 50 R CA -0.793 55.027 56.100 -0.467 0.000 0.906 50 R CB 2.521 32.013 30.300 -1.347 0.000 1.197 50 R HN 0.594 nan 8.270 nan 0.000 0.463 51 Q N 1.506 121.324 119.800 0.030 0.000 2.331 51 Q HA 0.486 4.826 4.340 -0.000 0.000 0.272 51 Q C -1.716 174.473 176.000 0.315 0.000 1.062 51 Q CA -0.250 55.649 55.803 0.160 0.000 0.806 51 Q CB 2.604 31.263 28.738 -0.132 0.000 1.312 51 Q HN 0.623 nan 8.270 nan 0.000 0.431 52 S N 2.256 118.115 115.700 0.266 0.000 2.537 52 S HA 0.366 4.836 4.470 -0.000 0.000 0.270 52 S C -0.823 173.787 174.600 0.017 0.000 1.142 52 S CA -0.449 57.813 58.200 0.103 0.000 0.870 52 S CB 1.072 64.239 63.200 -0.055 0.000 1.112 52 S HN 0.570 nan 8.310 nan 0.000 0.466 53 D N 1.528 121.915 120.400 -0.023 0.000 2.348 53 D HA 0.155 4.795 4.640 -0.000 0.000 0.211 53 D C 0.445 176.715 176.300 -0.051 0.000 0.998 53 D CA 0.531 54.512 54.000 -0.031 0.000 0.873 53 D CB 0.403 41.186 40.800 -0.030 0.000 0.925 53 D HN 0.320 nan 8.370 nan 0.000 0.524 54 S N 0.452 116.102 115.700 -0.084 0.000 2.489 54 S HA 0.061 4.530 4.470 -0.000 0.000 0.277 54 S C 1.135 175.655 174.600 -0.133 0.000 1.230 54 S CA -0.534 57.602 58.200 -0.108 0.000 1.053 54 S CB 1.488 64.609 63.200 -0.132 0.000 0.955 54 S HN 0.058 nan 8.310 nan 0.000 0.488 55 E N 4.261 124.401 120.200 -0.101 0.000 2.077 55 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 55 E C 2.000 178.520 176.600 -0.133 0.000 0.989 55 E CA 1.233 57.573 56.400 -0.099 0.000 0.800 55 E CB -0.236 29.422 29.700 -0.070 0.000 0.746 55 E HN 0.861 nan 8.360 nan 0.000 0.452 56 A N 0.785 123.527 122.820 -0.130 0.000 1.940 56 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 56 A C 2.098 179.547 177.584 -0.224 0.000 1.176 56 A CA 1.893 53.849 52.037 -0.134 0.000 0.631 56 A CB -0.628 18.309 19.000 -0.104 0.000 0.814 56 A HN 0.314 nan 8.150 nan 0.000 0.446 57 Q N -0.018 119.585 119.800 -0.328 0.000 2.046 57 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 57 Q C 1.842 177.356 176.000 -0.809 0.000 0.975 57 Q CA 1.736 57.170 55.803 -0.615 0.000 0.836 57 Q CB -0.483 27.844 28.738 -0.684 0.000 0.896 57 Q HN 0.651 nan 8.270 nan 0.000 0.428 58 L N -0.238 120.688 121.223 -0.495 0.000 2.083 58 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 58 L C 2.321 179.087 176.870 -0.174 0.000 1.083 58 L CA 0.819 55.524 54.840 -0.226 0.000 0.752 58 L CB -0.499 41.519 42.059 -0.068 0.000 0.899 58 L HN 0.270 nan 8.230 nan 0.000 0.433 59 L N -0.325 120.759 121.223 -0.232 0.000 2.046 59 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 59 L C 2.283 178.889 176.870 -0.441 0.000 1.077 59 L CA 1.312 55.955 54.840 -0.329 0.000 0.747 59 L CB -0.520 41.430 42.059 -0.181 0.000 0.896 59 L HN 0.254 nan 8.230 nan 0.000 0.432 60 D N -0.826 119.446 120.400 -0.213 0.000 2.144 60 D HA -0.213 4.427 4.640 -0.000 0.000 0.199 60 D C 1.981 178.310 176.300 0.048 0.000 0.984 60 D CA 1.132 55.105 54.000 -0.045 0.000 0.834 60 D CB 0.010 40.725 40.800 -0.142 0.000 0.955 60 D HN 0.211 nan 8.370 nan 0.000 0.465 61 W N 0.495 121.765 121.300 -0.050 0.000 2.418 61 W HA 0.009 4.669 4.660 -0.000 0.000 0.292 61 W C 2.066 178.555 176.519 -0.050 0.000 1.213 61 W CA 0.028 57.353 57.345 -0.033 0.000 1.283 61 W CB -0.718 28.724 29.460 -0.029 0.000 1.119 61 W HN 0.078 nan 8.180 nan 0.000 0.542 62 I N -0.514 120.108 120.570 0.088 0.000 2.315 62 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 62 I C 1.969 178.095 176.117 0.015 0.000 1.117 62 I CA 1.461 62.758 61.300 -0.004 0.000 1.404 62 I CB -1.638 36.299 38.000 -0.105 0.000 1.071 62 I HN 0.132 nan 8.210 nan 0.000 0.419 63 H N 0.449 119.566 119.070 0.077 0.000 2.353 63 H HA -0.142 4.414 4.556 -0.000 0.000 0.300 63 H C 2.267 177.633 175.328 0.064 0.000 1.090 63 H CA 1.123 57.203 56.048 0.055 0.000 1.327 63 H CB 0.049 29.831 29.762 0.035 0.000 1.383 63 H HN 0.398 nan 8.280 nan 0.000 0.508 64 Q N 0.148 120.071 119.800 0.205 0.000 2.124 64 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 64 Q C 2.537 178.602 176.000 0.108 0.000 0.977 64 Q CA 0.967 56.859 55.803 0.149 0.000 0.850 64 Q CB 0.029 28.869 28.738 0.170 0.000 0.901 64 Q HN 0.500 nan 8.270 nan 0.000 0.429 65 A N 0.624 123.506 122.820 0.104 0.000 2.014 65 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 65 A C 2.176 179.801 177.584 0.069 0.000 1.163 65 A CA 1.208 53.288 52.037 0.071 0.000 0.652 65 A CB -0.370 18.667 19.000 0.061 0.000 0.808 65 A HN 0.364 nan 8.150 nan 0.000 0.449 66 A N 0.019 122.892 122.820 0.087 0.000 1.929 66 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 66 A C 1.687 179.312 177.584 0.068 0.000 1.176 66 A CA 1.643 53.729 52.037 0.082 0.000 0.628 66 A CB -0.340 18.727 19.000 0.111 0.000 0.816 66 A HN 0.405 nan 8.150 nan 0.000 0.444 67 D N 0.125 120.569 120.400 0.073 0.000 2.149 67 D HA 0.049 4.689 4.640 -0.000 0.000 0.201 67 D C 1.922 178.248 176.300 0.044 0.000 0.972 67 D CA 1.457 55.490 54.000 0.054 0.000 0.835 67 D CB -0.278 40.555 40.800 0.055 0.000 0.966 67 D HN 0.404 nan 8.370 nan 0.000 0.476 68 A N 0.165 123.013 122.820 0.046 0.000 2.251 68 A HA 0.470 4.790 4.320 -0.000 0.000 0.209 68 A C 1.207 178.811 177.584 0.032 0.000 1.187 68 A CA 0.860 52.919 52.037 0.036 0.000 0.823 68 A CB -0.230 18.791 19.000 0.034 0.000 0.846 68 A HN 0.201 nan 8.150 nan 0.000 0.486 69 A N -0.054 122.788 122.820 0.037 0.000 2.687 69 A HA -0.188 4.132 4.320 -0.000 0.000 0.299 69 A C -0.060 177.544 177.584 0.032 0.000 1.497 69 A CA 1.271 53.329 52.037 0.035 0.000 0.751 69 A CB -2.231 16.787 19.000 0.030 0.000 1.048 69 A HN 0.676 nan 8.150 nan 0.000 0.464 70 E N -0.003 120.217 120.200 0.034 0.000 2.191 70 E HA 0.495 4.845 4.350 -0.000 0.000 0.278 70 E C -2.534 174.086 176.600 0.034 0.000 0.972 70 E CA -2.282 54.136 56.400 0.029 0.000 0.804 70 E CB 0.953 30.666 29.700 0.022 0.000 1.110 70 E HN 0.347 nan 8.360 nan 0.000 0.394 71 P HA 0.022 nan 4.420 nan 0.000 0.271 71 P C -1.022 176.302 177.300 0.039 0.000 1.218 71 P CA -0.145 62.983 63.100 0.046 0.000 0.780 71 P CB 0.606 32.341 31.700 0.058 0.000 0.901 72 V N 4.486 124.425 119.914 0.040 0.000 2.483 72 V HA 0.357 4.477 4.120 -0.000 0.000 0.297 72 V C 0.147 176.259 176.094 0.030 0.000 1.027 72 V CA -0.450 61.869 62.300 0.032 0.000 0.855 72 V CB 1.518 33.360 31.823 0.031 0.000 0.995 72 V HN 0.376 nan 8.190 nan 0.000 0.424 73 I N 5.966 126.558 120.570 0.036 0.000 2.307 73 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 73 I C -0.638 175.505 176.117 0.044 0.000 1.021 73 I CA -0.358 60.963 61.300 0.036 0.000 1.224 73 I CB 1.330 39.376 38.000 0.077 0.000 1.376 73 I HN 0.399 nan 8.210 nan 0.000 0.470 74 L N 7.710 128.931 121.223 -0.004 0.000 2.333 74 L HA 0.538 4.878 4.340 -0.000 0.000 0.280 74 L C -0.718 176.105 176.870 -0.077 0.000 1.004 74 L CA -0.123 54.714 54.840 -0.004 0.000 0.820 74 L CB 1.437 43.491 42.059 -0.008 0.000 1.247 74 L HN 0.440 nan 8.230 nan 0.000 0.416 75 N N 3.625 122.313 118.700 -0.021 0.000 2.626 75 N HA 0.449 5.189 4.740 -0.000 0.000 0.249 75 N C 0.165 175.650 175.510 -0.042 0.000 1.021 75 N CA 0.172 53.157 53.050 -0.108 0.000 0.886 75 N CB 1.785 40.278 38.487 0.010 0.000 1.149 75 N HN 0.749 nan 8.380 nan 0.000 0.517 76 A N 2.108 124.879 122.820 -0.081 0.000 2.238 76 A HA 0.415 4.735 4.320 -0.000 0.000 0.208 76 A C 1.392 178.970 177.584 -0.010 0.000 1.177 76 A CA 0.758 52.779 52.037 -0.026 0.000 0.804 76 A CB -0.796 18.184 19.000 -0.032 0.000 0.823 76 A HN 0.921 nan 8.150 nan 0.000 0.482 77 G N -0.718 108.083 108.800 0.001 0.000 2.561 77 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.289 77 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.289 77 G C 1.290 176.231 174.900 0.069 0.000 1.169 77 G CA 0.297 45.427 45.100 0.051 0.000 0.980 77 G HN 1.276 nan 8.290 nan 0.000 0.550 78 G N -0.196 108.664 108.800 0.099 0.000 2.598 78 G HA2 0.278 4.238 3.960 -0.000 0.000 0.215 78 G HA3 0.278 4.238 3.960 -0.000 0.000 0.215 78 G C 1.764 176.724 174.900 0.100 0.000 1.131 78 G CA 1.113 46.316 45.100 0.172 0.000 0.785 78 G HN 0.684 nan 8.290 nan 0.000 0.539 79 L N 0.702 121.940 121.223 0.026 0.000 2.478 79 L HA -0.005 4.335 4.340 -0.000 0.000 0.223 79 L C 2.846 179.704 176.870 -0.020 0.000 1.140 79 L CA 0.742 55.587 54.840 0.007 0.000 0.842 79 L CB -0.453 41.601 42.059 -0.007 0.000 0.953 79 L HN 0.117 nan 8.230 nan 0.000 0.452 80 T N -1.593 112.885 114.554 -0.127 0.000 2.759 80 T HA -0.171 4.179 4.350 -0.000 0.000 0.269 80 T C 1.533 176.175 174.700 -0.098 0.000 1.042 80 T CA 1.261 63.251 62.100 -0.183 0.000 1.140 80 T CB -0.250 68.434 68.868 -0.307 0.000 0.864 80 T HN 0.440 nan 8.240 nan 0.000 0.455 81 H N 0.205 119.424 119.070 0.249 0.000 2.575 81 H HA 0.236 4.792 4.556 -0.000 0.000 0.267 81 H C 2.320 177.889 175.328 0.402 0.000 0.966 81 H CA 1.372 57.603 56.048 0.306 0.000 1.165 81 H CB 0.028 29.945 29.762 0.260 0.000 1.433 81 H HN 0.559 nan 8.280 nan 0.000 0.544 82 T N -2.771 111.969 114.554 0.309 0.000 3.098 82 T HA 0.071 4.420 4.350 -0.000 0.000 0.246 82 T C 1.204 175.832 174.700 -0.121 0.000 0.983 82 T CA -0.087 62.102 62.100 0.147 0.000 1.094 82 T CB -0.194 68.730 68.868 0.093 0.000 1.035 82 T HN 0.051 nan 8.240 nan 0.000 0.456 83 S N 1.248 116.881 115.700 -0.112 0.000 2.422 83 S HA 0.383 4.853 4.470 -0.000 0.000 0.283 83 S C 1.056 175.470 174.600 -0.311 0.000 1.163 83 S CA -0.607 57.486 58.200 -0.180 0.000 1.054 83 S CB 0.585 63.734 63.200 -0.086 0.000 0.967 83 S HN 0.278 nan 8.310 nan 0.000 0.499 84 V N 5.930 125.615 119.914 -0.382 0.000 2.649 84 V HA -0.012 4.108 4.120 -0.000 0.000 0.248 84 V C 2.552 178.564 176.094 -0.137 0.000 1.054 84 V CA 1.689 63.795 62.300 -0.323 0.000 1.073 84 V CB -1.047 30.594 31.823 -0.304 0.000 0.699 84 V HN 0.933 nan 8.190 nan 0.000 0.463 85 A N 0.091 122.845 122.820 -0.109 0.000 1.902 85 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 85 A C 2.136 179.695 177.584 -0.042 0.000 1.181 85 A CA 2.013 54.016 52.037 -0.056 0.000 0.623 85 A CB -0.520 18.450 19.000 -0.050 0.000 0.818 85 A HN 0.434 nan 8.150 nan 0.000 0.443 86 L N -0.275 120.913 121.223 -0.057 0.000 2.141 86 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 86 L C 2.434 179.291 176.870 -0.022 0.000 1.094 86 L CA 2.022 56.834 54.840 -0.047 0.000 0.763 86 L CB -0.566 41.467 42.059 -0.043 0.000 0.908 86 L HN 0.484 nan 8.230 nan 0.000 0.437 87 R N -0.639 119.852 120.500 -0.015 0.000 2.081 87 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 87 R C 1.606 177.922 176.300 0.027 0.000 1.131 87 R CA 1.791 57.906 56.100 0.024 0.000 0.960 87 R CB -0.229 30.102 30.300 0.051 0.000 0.856 87 R HN 0.355 nan 8.270 nan 0.000 0.436 88 D N 0.185 120.594 120.400 0.016 0.000 2.219 88 D HA -0.064 4.575 4.640 -0.000 0.000 0.205 88 D C 1.593 177.926 176.300 0.054 0.000 0.970 88 D CA 1.241 55.261 54.000 0.033 0.000 0.851 88 D CB -0.032 40.784 40.800 0.027 0.000 0.943 88 D HN 0.382 nan 8.370 nan 0.000 0.488 89 A N -0.013 122.831 122.820 0.041 0.000 1.897 89 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 89 A C 2.336 179.939 177.584 0.032 0.000 1.181 89 A CA 0.840 52.902 52.037 0.041 0.000 0.620 89 A CB -0.716 18.212 19.000 -0.121 0.000 0.821 89 A HN 0.337 nan 8.150 nan 0.000 0.443 90 C N -0.643 118.667 119.300 0.017 0.000 2.432 90 C HA 0.171 4.631 4.460 -0.000 0.000 0.282 90 C C 3.109 178.123 174.990 0.040 0.000 1.388 90 C CA 0.381 59.415 59.018 0.026 0.000 1.777 90 C CB -1.352 26.401 27.740 0.022 0.000 1.882 90 C HN 0.682 nan 8.230 nan 0.000 0.520 91 A N 0.485 123.332 122.820 0.045 0.000 2.067 91 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 91 A C 2.043 179.657 177.584 0.050 0.000 1.158 91 A CA 1.281 53.346 52.037 0.046 0.000 0.661 91 A CB -0.446 18.582 19.000 0.046 0.000 0.801 91 A HN 0.701 nan 8.150 nan 0.000 0.452 92 E N -0.496 119.742 120.200 0.063 0.000 2.274 92 E HA 0.024 4.374 4.350 -0.000 0.000 0.194 92 E C -0.288 176.348 176.600 0.060 0.000 0.996 92 E CA -0.161 56.279 56.400 0.068 0.000 0.840 92 E CB -0.145 29.616 29.700 0.102 0.000 0.772 92 E HN 0.583 nan 8.360 nan 0.000 0.491 93 L N 1.775 123.031 121.223 0.055 0.000 2.500 93 L HA -0.017 4.323 4.340 -0.000 0.000 0.272 93 L C 1.562 178.458 176.870 0.043 0.000 1.149 93 L CA -0.295 54.574 54.840 0.049 0.000 0.897 93 L CB 0.834 42.920 42.059 0.044 0.000 1.178 93 L HN 0.083 nan 8.230 nan 0.000 0.473 94 S N 1.717 117.442 115.700 0.042 0.000 2.439 94 S HA 0.128 4.598 4.470 -0.000 0.000 0.224 94 S C 0.930 175.554 174.600 0.040 0.000 1.029 94 S CA 0.096 58.319 58.200 0.038 0.000 0.946 94 S CB 0.176 63.397 63.200 0.035 0.000 0.797 94 S HN 0.631 nan 8.310 nan 0.000 0.504 95 A N 2.875 125.720 122.820 0.042 0.000 2.322 95 A HA 0.634 4.954 4.320 -0.000 0.000 0.269 95 A C -2.596 175.020 177.584 0.053 0.000 1.094 95 A CA -1.677 50.388 52.037 0.046 0.000 0.807 95 A CB -0.503 18.523 19.000 0.044 0.000 1.047 95 A HN 0.264 nan 8.150 nan 0.000 0.487 96 P HA 0.221 nan 4.420 nan 0.000 0.264 96 P C -0.862 176.476 177.300 0.062 0.000 1.193 96 P CA 0.179 63.328 63.100 0.081 0.000 0.763 96 P CB 0.325 32.117 31.700 0.154 0.000 0.810 97 L N 5.181 126.424 121.223 0.033 0.000 2.305 97 L HA 0.514 4.854 4.340 -0.000 0.000 0.284 97 L C -1.032 175.824 176.870 -0.023 0.000 1.013 97 L CA -0.218 54.630 54.840 0.013 0.000 0.819 97 L CB 0.613 42.681 42.059 0.014 0.000 1.227 97 L HN 0.215 nan 8.230 nan 0.000 0.417 98 I N 4.298 124.847 120.570 -0.036 0.000 2.362 98 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 98 I C -0.065 176.001 176.117 -0.086 0.000 0.994 98 I CA -0.552 60.696 61.300 -0.088 0.000 1.158 98 I CB 1.686 39.618 38.000 -0.114 0.000 1.315 98 I HN 0.638 nan 8.210 nan 0.000 0.451 99 E N 5.696 125.842 120.200 -0.090 0.000 2.289 99 E HA 0.441 4.791 4.350 -0.000 0.000 0.278 99 E C -1.421 175.076 176.600 -0.172 0.000 1.032 99 E CA -0.409 55.922 56.400 -0.114 0.000 0.854 99 E CB 1.347 31.022 29.700 -0.042 0.000 1.046 99 E HN 0.370 nan 8.360 nan 0.000 0.409 100 V N 5.652 125.379 119.914 -0.312 0.000 2.588 100 V HA 0.295 4.415 4.120 -0.000 0.000 0.304 100 V C -0.792 174.985 176.094 -0.530 0.000 1.042 100 V CA -0.746 61.320 62.300 -0.391 0.000 0.877 100 V CB 1.821 33.297 31.823 -0.578 0.000 0.996 100 V HN 0.710 nan 8.190 nan 0.000 0.425 101 H N 4.671 123.646 119.070 -0.158 0.000 2.589 101 H HA 0.491 5.047 4.556 -0.000 0.000 0.351 101 H C 0.591 175.894 175.328 -0.042 0.000 1.074 101 H CA -0.451 55.559 56.048 -0.064 0.000 1.203 101 H CB 2.680 32.428 29.762 -0.023 0.000 1.558 101 H HN 0.492 nan 8.280 nan 0.000 0.522 102 I N 1.178 121.850 120.570 0.171 0.000 2.193 102 I HA -0.166 4.004 4.170 -0.000 0.000 0.240 102 I C 1.312 177.517 176.117 0.147 0.000 1.084 102 I CA 0.854 62.264 61.300 0.182 0.000 1.365 102 I CB 0.071 38.260 38.000 0.316 0.000 1.064 102 I HN 0.413 nan 8.210 nan 0.000 0.410 103 S N 0.819 116.613 115.700 0.157 0.000 2.652 103 S HA 0.165 4.635 4.470 -0.000 0.000 0.270 103 S C 0.152 174.741 174.600 -0.018 0.000 1.243 103 S CA -0.743 57.450 58.200 -0.012 0.000 0.999 103 S CB 0.991 64.064 63.200 -0.212 0.000 0.973 103 S HN 0.195 nan 8.310 nan 0.000 0.544 104 N N 1.308 119.972 118.700 -0.060 0.000 2.406 104 N HA 0.040 4.780 4.740 -0.000 0.000 0.269 104 N C 0.703 176.129 175.510 -0.140 0.000 1.210 104 N CA -0.077 52.935 53.050 -0.063 0.000 0.966 104 N CB 0.404 38.869 38.487 -0.037 0.000 1.293 104 N HN 0.551 nan 8.380 nan 0.000 0.491 105 V N 4.519 124.286 119.914 -0.245 0.000 2.913 105 V HA -0.129 3.991 4.120 -0.000 0.000 0.260 105 V C 1.340 177.144 176.094 -0.484 0.000 1.098 105 V CA 1.470 63.525 62.300 -0.409 0.000 1.121 105 V CB -0.644 30.811 31.823 -0.613 0.000 0.714 105 V HN 0.702 nan 8.190 nan 0.000 0.487 106 H N -0.835 118.128 119.070 -0.180 0.000 2.553 106 H HA 0.323 4.879 4.556 -0.000 0.000 0.265 106 H C 1.883 177.118 175.328 -0.155 0.000 0.964 106 H CA 0.866 56.808 56.048 -0.177 0.000 1.156 106 H CB 0.268 29.945 29.762 -0.141 0.000 1.411 106 H HN 0.513 nan 8.280 nan 0.000 0.558 107 A N 0.832 123.616 122.820 -0.061 0.000 2.345 107 A HA 0.167 4.487 4.320 -0.000 0.000 0.225 107 A C 1.403 178.917 177.584 -0.116 0.000 1.243 107 A CA -0.178 51.815 52.037 -0.073 0.000 0.875 107 A CB 0.187 19.151 19.000 -0.061 0.000 0.929 107 A HN 0.167 nan 8.150 nan 0.000 0.502 108 R N -0.332 120.065 120.500 -0.172 0.000 3.091 108 R HA 0.466 4.806 4.340 -0.000 0.000 0.197 108 R C -0.621 175.520 176.300 -0.264 0.000 1.554 108 R CA -0.865 55.109 56.100 -0.210 0.000 0.895 108 R CB -0.079 30.075 30.300 -0.244 0.000 2.235 108 R HN 0.209 nan 8.270 nan 0.000 0.512 109 E N 1.510 121.473 120.200 -0.395 0.000 2.404 109 E HA -0.038 4.312 4.350 -0.000 0.000 0.261 109 E C 0.672 176.930 176.600 -0.571 0.000 1.074 109 E CA 0.065 56.147 56.400 -0.531 0.000 0.917 109 E CB 0.491 29.623 29.700 -0.947 0.000 0.965 109 E HN 0.319 nan 8.360 nan 0.000 0.433 110 E N 1.176 121.155 120.200 -0.369 0.000 2.150 110 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 110 E C 1.695 178.186 176.600 -0.182 0.000 0.985 110 E CA 0.755 57.032 56.400 -0.205 0.000 0.814 110 E CB -0.169 29.527 29.700 -0.007 0.000 0.752 110 E HN 0.622 nan 8.360 nan 0.000 0.466 111 F N -0.060 119.865 119.950 -0.043 0.000 2.546 111 F HA 0.075 4.602 4.527 -0.000 0.000 0.298 111 F C 1.757 177.430 175.800 -0.211 0.000 1.120 111 F CA 0.440 58.435 58.000 -0.008 0.000 1.456 111 F CB -0.406 38.593 39.000 -0.001 0.000 1.088 111 F HN -0.178 nan 8.300 nan 0.000 0.572 112 R N 0.488 120.584 120.500 -0.673 0.000 2.317 112 R HA 0.198 4.538 4.340 -0.000 0.000 0.208 112 R C 1.393 177.345 176.300 -0.579 0.000 0.914 112 R CA 0.046 55.580 56.100 -0.943 0.000 1.060 112 R CB -0.105 29.668 30.300 -0.879 0.000 1.015 112 R HN 0.324 nan 8.270 nan 0.000 0.498 113 R N 0.266 120.452 120.500 -0.523 0.000 2.334 113 R HA 0.084 4.424 4.340 -0.000 0.000 0.220 113 R C -0.122 175.862 176.300 -0.527 0.000 0.917 113 R CA 0.311 56.103 56.100 -0.514 0.000 1.073 113 R CB 0.415 30.425 30.300 -0.483 0.000 1.056 113 R HN 0.261 nan 8.270 nan 0.000 0.506 114 H N -0.345 118.728 119.070 0.006 0.000 2.386 114 H HA 0.120 4.676 4.556 -0.000 0.000 0.232 114 H C -0.316 175.006 175.328 -0.010 0.000 1.416 114 H CA -0.409 55.632 56.048 -0.012 0.000 1.285 114 H CB 0.670 30.400 29.762 -0.053 0.000 1.625 114 H HN -0.062 nan 8.280 nan 0.000 0.521 115 S N 0.626 116.399 115.700 0.123 0.000 2.549 115 S HA -0.030 4.440 4.470 -0.000 0.000 0.286 115 S C 0.927 175.553 174.600 0.042 0.000 1.314 115 S CA -0.187 58.094 58.200 0.135 0.000 1.062 115 S CB 0.360 63.638 63.200 0.130 0.000 0.865 115 S HN 0.388 nan 8.310 nan 0.000 0.498 116 Y N 3.363 123.723 120.300 0.100 0.000 2.475 116 Y HA 0.173 4.723 4.550 -0.000 0.000 0.289 116 Y C 1.633 177.563 175.900 0.050 0.000 1.121 116 Y CA 0.743 58.886 58.100 0.072 0.000 1.257 116 Y CB 0.057 38.552 38.460 0.058 0.000 1.026 116 Y HN 0.585 nan 8.280 nan 0.000 0.555 117 L N -2.174 119.156 121.223 0.179 0.000 2.354 117 L HA -0.040 4.300 4.340 -0.000 0.000 0.212 117 L C 2.236 179.152 176.870 0.077 0.000 1.091 117 L CA 0.362 55.267 54.840 0.109 0.000 0.828 117 L CB -0.304 41.799 42.059 0.074 0.000 0.973 117 L HN -0.050 nan 8.230 nan 0.000 0.461 118 S N 0.589 116.338 115.700 0.081 0.000 2.383 118 S HA -0.087 4.383 4.470 -0.000 0.000 0.229 118 S C -0.479 174.147 174.600 0.042 0.000 1.030 118 S CA 1.414 59.650 58.200 0.060 0.000 1.002 118 S CB -0.933 62.312 63.200 0.074 0.000 0.829 118 S HN 0.308 nan 8.310 nan 0.000 0.467 119 P HA 0.046 nan 4.420 nan 0.000 0.221 119 P C 1.252 178.573 177.300 0.036 0.000 1.150 119 P CA 0.739 63.861 63.100 0.036 0.000 0.800 119 P CB -0.173 31.551 31.700 0.039 0.000 0.787 120 I N -5.639 114.957 120.570 0.044 0.000 3.941 120 I HA 0.379 4.549 4.170 -0.000 0.000 0.321 120 I C 0.920 177.053 176.117 0.027 0.000 1.284 120 I CA -0.437 60.886 61.300 0.039 0.000 1.226 120 I CB -0.364 37.667 38.000 0.050 0.000 1.045 120 I HN -0.281 nan 8.210 nan 0.000 0.420 121 A N 1.341 124.173 122.820 0.020 0.000 2.346 121 A HA 0.415 4.735 4.320 -0.000 0.000 0.252 121 A C 1.307 178.881 177.584 -0.016 0.000 1.089 121 A CA 0.336 52.374 52.037 0.000 0.000 0.797 121 A CB 0.158 19.153 19.000 -0.008 0.000 1.047 121 A HN 0.326 nan 8.150 nan 0.000 0.494 122 T N 0.361 114.893 114.554 -0.036 0.000 2.812 122 T HA 0.307 4.657 4.350 -0.000 0.000 0.264 122 T C 0.953 175.580 174.700 -0.121 0.000 1.042 122 T CA 1.338 63.403 62.100 -0.060 0.000 1.140 122 T CB -0.177 68.661 68.868 -0.049 0.000 0.870 122 T HN 1.194 nan 8.240 nan 0.000 0.445 123 G N -0.198 108.507 108.800 -0.159 0.000 2.692 123 G HA2 0.561 4.521 3.960 -0.000 0.000 0.291 123 G HA3 0.561 4.521 3.960 -0.000 0.000 0.291 123 G C -2.033 172.790 174.900 -0.127 0.000 1.423 123 G CA -0.565 44.423 45.100 -0.187 0.000 0.843 123 G HN 0.123 nan 8.290 nan 0.000 0.486 124 V N 0.799 120.658 119.914 -0.092 0.000 2.577 124 V HA 0.516 4.636 4.120 -0.000 0.000 0.303 124 V C -0.551 175.521 176.094 -0.037 0.000 1.042 124 V CA -0.502 61.777 62.300 -0.035 0.000 0.872 124 V CB 1.497 33.341 31.823 0.035 0.000 0.998 124 V HN 0.635 nan 8.190 nan 0.000 0.423 125 I N 4.984 125.527 120.570 -0.045 0.000 2.389 125 I HA 0.648 4.817 4.170 -0.000 0.000 0.288 125 I C -0.741 175.377 176.117 0.001 0.000 0.999 125 I CA -0.750 60.525 61.300 -0.042 0.000 1.129 125 I CB 1.969 39.916 38.000 -0.088 0.000 1.288 125 I HN 0.279 nan 8.210 nan 0.000 0.444 126 V N 4.433 124.369 119.914 0.036 0.000 2.789 126 V HA 0.641 4.761 4.120 -0.000 0.000 0.311 126 V C 0.770 176.888 176.094 0.041 0.000 1.073 126 V CA -0.138 62.205 62.300 0.071 0.000 0.921 126 V CB 1.699 33.574 31.823 0.087 0.000 1.009 126 V HN 1.005 nan 8.190 nan 0.000 0.426 127 G N 3.524 112.348 108.800 0.040 0.000 2.155 127 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.257 127 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.257 127 G C 0.359 175.269 174.900 0.017 0.000 0.983 127 G CA 0.532 45.644 45.100 0.021 0.000 0.676 127 G HN 0.671 nan 8.290 nan 0.000 0.528 128 L N 0.346 121.580 121.223 0.017 0.000 2.741 128 L HA 0.442 4.782 4.340 -0.000 0.000 0.237 128 L C 1.922 178.812 176.870 0.033 0.000 1.178 128 L CA 0.274 55.124 54.840 0.017 0.000 0.973 128 L CB -0.484 41.579 42.059 0.007 0.000 1.255 128 L HN 0.872 nan 8.230 nan 0.000 0.498 129 G N 1.166 109.996 108.800 0.050 0.000 2.547 129 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.271 129 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.271 129 G C 0.508 175.482 174.900 0.123 0.000 1.209 129 G CA 0.347 45.498 45.100 0.084 0.000 0.959 129 G HN 0.108 nan 8.290 nan 0.000 0.563 130 I N 1.093 121.747 120.570 0.139 0.000 2.546 130 I HA 0.036 4.206 4.170 -0.000 0.000 0.255 130 I C 2.736 178.975 176.117 0.203 0.000 1.163 130 I CA 2.328 63.748 61.300 0.200 0.000 1.457 130 I CB -0.139 37.931 38.000 0.116 0.000 1.092 130 I HN 0.619 nan 8.210 nan 0.000 0.434 131 Q N -0.125 119.743 119.800 0.114 0.000 2.291 131 Q HA -0.129 4.211 4.340 -0.000 0.000 0.205 131 Q C 2.199 178.242 176.000 0.072 0.000 0.970 131 Q CA 1.191 57.046 55.803 0.085 0.000 0.876 131 Q CB -0.306 28.463 28.738 0.052 0.000 0.935 131 Q HN 0.600 nan 8.270 nan 0.000 0.455 132 G N -0.181 108.637 108.800 0.031 0.000 2.469 132 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.220 132 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.220 132 G C 0.806 175.646 174.900 -0.101 0.000 1.136 132 G CA 1.038 46.095 45.100 -0.071 0.000 0.759 132 G HN 0.422 nan 8.290 nan 0.000 0.562 133 Y N 0.480 120.778 120.300 -0.003 0.000 2.181 133 Y HA 0.013 4.563 4.550 -0.000 0.000 0.288 133 Y C 2.808 178.706 175.900 -0.004 0.000 1.146 133 Y CA 0.939 59.031 58.100 -0.013 0.000 1.164 133 Y CB -0.264 38.179 38.460 -0.029 0.000 0.982 133 Y HN 0.082 nan 8.280 nan 0.000 0.515 134 L N -0.807 120.514 121.223 0.163 0.000 2.109 134 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 134 L C 2.068 178.983 176.870 0.075 0.000 1.086 134 L CA 0.948 55.845 54.840 0.096 0.000 0.760 134 L CB -0.638 41.464 42.059 0.072 0.000 0.910 134 L HN 0.259 nan 8.230 nan 0.000 0.437 135 L N -0.120 121.141 121.223 0.063 0.000 2.156 135 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 135 L C 2.882 179.799 176.870 0.078 0.000 1.095 135 L CA 0.897 55.773 54.840 0.059 0.000 0.770 135 L CB -0.686 41.395 42.059 0.037 0.000 0.914 135 L HN 0.211 nan 8.230 nan 0.000 0.439 136 A N 0.133 122.986 122.820 0.055 0.000 1.972 136 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 136 A C 2.259 179.922 177.584 0.132 0.000 1.169 136 A CA 1.291 53.367 52.037 0.066 0.000 0.635 136 A CB -0.577 18.427 19.000 0.006 0.000 0.810 136 A HN 0.352 nan 8.150 nan 0.000 0.446 137 L N -1.335 119.952 121.223 0.107 0.000 2.093 137 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 137 L C 2.745 179.674 176.870 0.099 0.000 1.085 137 L CA 1.551 56.448 54.840 0.095 0.000 0.755 137 L CB -0.345 41.754 42.059 0.067 0.000 0.904 137 L HN 0.404 nan 8.230 nan 0.000 0.435 138 R N -0.988 119.574 120.500 0.103 0.000 2.115 138 R HA -0.221 4.119 4.340 -0.000 0.000 0.230 138 R C 2.374 178.753 176.300 0.132 0.000 1.111 138 R CA 1.303 57.459 56.100 0.093 0.000 0.976 138 R CB -0.250 30.099 30.300 0.082 0.000 0.870 138 R HN 0.329 nan 8.270 nan 0.000 0.445 139 Y N 0.663 121.001 120.300 0.063 0.000 2.163 139 Y HA -0.133 4.417 4.550 -0.000 0.000 0.288 139 Y C 1.644 177.635 175.900 0.151 0.000 1.136 139 Y CA 1.576 59.740 58.100 0.107 0.000 1.147 139 Y CB -0.146 38.339 38.460 0.041 0.000 0.987 139 Y HN -0.006 nan 8.280 nan 0.000 0.509 140 L N -0.046 121.253 121.223 0.127 0.000 2.141 140 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 140 L C 2.709 179.569 176.870 -0.017 0.000 1.094 140 L CA 0.950 55.810 54.840 0.033 0.000 0.763 140 L CB -0.811 41.321 42.059 0.122 0.000 0.908 140 L HN 0.354 nan 8.230 nan 0.000 0.437 141 A N -0.290 122.530 122.820 0.001 0.000 2.014 141 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 141 A C 2.196 179.745 177.584 -0.058 0.000 1.163 141 A CA 1.516 53.543 52.037 -0.017 0.000 0.652 141 A CB -0.235 18.765 19.000 0.001 0.000 0.808 141 A HN 0.358 nan 8.150 nan 0.000 0.449 142 E N -0.786 119.361 120.200 -0.088 0.000 2.122 142 E HA 0.011 4.361 4.350 -0.000 0.000 0.190 142 E C 0.436 176.836 176.600 -0.334 0.000 0.977 142 E CA 0.656 56.948 56.400 -0.180 0.000 0.820 142 E CB -0.055 29.550 29.700 -0.157 0.000 0.770 142 E HN 0.766 nan 8.360 nan 0.000 0.462 143 H N 0.000 118.882 119.070 -0.314 0.000 2.539 143 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 143 H CA 0.000 55.876 56.048 -0.287 0.000 1.023 143 H CB 0.000 29.463 29.762 -0.499 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496