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 2pcs_1_A DATA FIRST_RESID 1 DATA SEQUENCE LNGNGSIELK GTVEEVWSKL MDPSILSKCI MGCKSLELIG EDKYKADLQI DATA SEQUENCE GIAAVKGKYD AIIEVTDIKP PYHYKLLVNG EGGPGFVNAE GVIDLTPIND DATA SEQUENCE ECTQLTYTYS AEVGGKVAAI GQRMLGGVAK LLISDFFKKI QKEIAKSXXX DATA SEQUENCE XXXXXHHHHH 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.938 176.870 0.114 0.000 1.165 1 L CA 0.000 54.922 54.840 0.137 0.000 0.813 1 L CB 0.000 42.158 42.059 0.165 0.000 0.961 2 N N 2.986 121.689 118.700 0.004 0.000 2.284 2 N HA 0.897 5.638 4.740 0.002 0.000 0.300 2 N C -0.431 174.846 175.510 -0.388 0.000 1.047 2 N CA -0.252 52.674 53.050 -0.208 0.000 0.821 2 N CB 2.733 41.142 38.487 -0.129 0.000 1.337 2 N HN 0.695 nan 8.380 nan 0.000 0.482 3 G N 0.456 108.752 108.800 -0.841 0.000 2.682 3 G HA2 0.476 4.437 3.960 0.002 0.000 0.290 3 G HA3 0.476 4.437 3.960 0.002 0.000 0.290 3 G C -1.569 173.052 174.900 -0.465 0.000 1.425 3 G CA -0.647 44.063 45.100 -0.650 0.000 0.807 3 G HN 0.677 nan 8.290 nan 0.000 0.482 4 N N -1.073 117.452 118.700 -0.292 0.000 2.708 4 N HA 0.739 5.480 4.740 0.002 0.000 0.257 4 N C -0.286 174.879 175.510 -0.574 0.000 1.373 4 N CA -0.179 52.666 53.050 -0.340 0.000 0.843 4 N CB 1.957 40.320 38.487 -0.208 0.000 1.503 4 N HN 1.325 nan 8.380 nan 0.000 0.504 5 G N -0.464 107.687 108.800 -1.081 0.000 2.494 5 G HA2 0.631 4.593 3.960 0.002 0.000 0.308 5 G HA3 0.631 4.593 3.960 0.002 0.000 0.308 5 G C -1.855 172.744 174.900 -0.501 0.000 1.263 5 G CA -0.154 44.551 45.100 -0.658 0.000 0.840 5 G HN 1.247 nan 8.290 nan 0.000 0.479 6 S N -1.112 114.519 115.700 -0.116 0.000 2.587 6 S HA 0.760 5.231 4.470 0.002 0.000 0.269 6 S C -1.391 173.176 174.600 -0.055 0.000 1.154 6 S CA -0.876 57.281 58.200 -0.071 0.000 0.824 6 S CB 1.820 65.006 63.200 -0.023 0.000 1.118 6 S HN 1.161 nan 8.310 nan 0.000 0.462 7 I N 0.308 120.780 120.570 -0.163 0.000 2.686 7 I HA 0.506 4.677 4.170 0.002 0.000 0.295 7 I C -0.479 175.568 176.117 -0.117 0.000 1.114 7 I CA -0.601 60.586 61.300 -0.188 0.000 1.038 7 I CB 1.746 39.466 38.000 -0.466 0.000 1.238 7 I HN 0.805 nan 8.210 nan 0.000 0.420 8 E N 4.846 125.016 120.200 -0.049 0.000 2.227 8 E HA 0.669 5.020 4.350 0.002 0.000 0.282 8 E C -1.125 175.455 176.600 -0.033 0.000 1.015 8 E CA -0.515 55.868 56.400 -0.029 0.000 0.823 8 E CB 2.150 31.850 29.700 -0.000 0.000 1.081 8 E HN 0.369 nan 8.360 nan 0.000 0.396 9 L N 2.557 123.763 121.223 -0.028 0.000 2.341 9 L HA 0.442 4.783 4.340 0.002 0.000 0.267 9 L C -0.279 176.593 176.870 0.003 0.000 1.009 9 L CA -0.973 53.856 54.840 -0.017 0.000 0.819 9 L CB 1.674 43.718 42.059 -0.026 0.000 1.323 9 L HN 0.264 nan 8.230 nan 0.000 0.425 10 K N 1.314 121.718 120.400 0.007 0.000 2.250 10 K HA 0.631 4.952 4.320 0.002 0.000 0.280 10 K C -0.243 176.367 176.600 0.017 0.000 1.098 10 K CA -0.013 56.281 56.287 0.012 0.000 0.916 10 K CB 0.769 33.276 32.500 0.011 0.000 1.209 10 K HN 0.775 nan 8.250 nan 0.000 0.461 11 G N 0.872 109.686 108.800 0.023 0.000 2.347 11 G HA2 0.008 3.969 3.960 0.002 0.000 0.303 11 G HA3 0.008 3.969 3.960 0.002 0.000 0.303 11 G C -0.588 174.337 174.900 0.041 0.000 1.481 11 G CA -0.892 44.227 45.100 0.032 0.000 0.914 11 G HN 0.414 nan 8.290 nan 0.000 0.638 12 T N -1.514 113.068 114.554 0.048 0.000 2.788 12 T HA 0.471 4.823 4.350 0.002 0.000 0.287 12 T C 1.714 176.464 174.700 0.084 0.000 1.007 12 T CA 0.280 62.413 62.100 0.055 0.000 1.005 12 T CB 1.412 70.309 68.868 0.048 0.000 1.012 12 T HN 1.012 nan 8.240 nan 0.000 0.530 13 V N 1.104 121.071 119.914 0.089 0.000 2.287 13 V HA -0.150 3.971 4.120 0.002 0.000 0.248 13 V C 2.900 179.102 176.094 0.181 0.000 1.053 13 V CA 2.522 64.902 62.300 0.133 0.000 1.027 13 V CB -1.152 30.737 31.823 0.110 0.000 0.646 13 V HN 1.053 nan 8.190 nan 0.000 0.447 14 E N 0.621 120.901 120.200 0.133 0.000 2.118 14 E HA -0.251 4.100 4.350 0.002 0.000 0.195 14 E C 2.019 178.723 176.600 0.172 0.000 0.992 14 E CA 1.864 58.357 56.400 0.154 0.000 0.804 14 E CB -0.274 29.480 29.700 0.091 0.000 0.741 14 E HN 0.694 nan 8.360 nan 0.000 0.458 15 E N -0.744 119.531 120.200 0.124 0.000 2.106 15 E HA -0.114 4.237 4.350 0.002 0.000 0.192 15 E C 2.081 178.747 176.600 0.111 0.000 0.984 15 E CA 1.304 57.764 56.400 0.099 0.000 0.806 15 E CB 0.094 29.833 29.700 0.065 0.000 0.750 15 E HN 0.146 nan 8.360 nan 0.000 0.458 16 V N 0.799 120.799 119.914 0.142 0.000 2.323 16 V HA -0.205 3.916 4.120 0.002 0.000 0.244 16 V C 1.953 178.162 176.094 0.192 0.000 1.041 16 V CA 1.417 63.804 62.300 0.146 0.000 1.025 16 V CB -0.668 31.248 31.823 0.155 0.000 0.656 16 V HN 0.550 nan 8.190 nan 0.000 0.451 17 W N 1.788 123.136 121.300 0.079 0.000 2.321 17 W HA -0.280 4.382 4.660 0.004 0.000 0.306 17 W C 2.767 179.302 176.519 0.027 0.000 1.217 17 W CA 2.676 60.066 57.345 0.074 0.000 1.257 17 W CB -0.399 29.111 29.460 0.083 0.000 1.145 17 W HN 0.504 nan 8.180 nan 0.000 0.509 18 S N 0.462 116.268 115.700 0.177 0.000 2.423 18 S HA -0.157 4.314 4.470 0.002 0.000 0.231 18 S C 1.746 176.313 174.600 -0.055 0.000 1.014 18 S CA 1.068 59.299 58.200 0.051 0.000 0.965 18 S CB -0.313 62.950 63.200 0.104 0.000 0.785 18 S HN 0.059 nan 8.310 nan 0.000 0.495 19 K N 1.562 121.936 120.400 -0.043 0.000 2.062 19 K HA 0.247 4.569 4.320 0.002 0.000 0.205 19 K C 2.090 178.615 176.600 -0.125 0.000 1.051 19 K CA 0.848 57.092 56.287 -0.072 0.000 0.941 19 K CB -0.920 31.550 32.500 -0.051 0.000 0.719 19 K HN 0.430 nan 8.250 nan 0.000 0.440 20 L N 0.396 121.528 121.223 -0.152 0.000 2.275 20 L HA -0.050 4.291 4.340 0.002 0.000 0.215 20 L C 1.872 178.488 176.870 -0.424 0.000 1.119 20 L CA 0.655 55.380 54.840 -0.193 0.000 0.790 20 L CB -0.191 41.790 42.059 -0.129 0.000 0.919 20 L HN 0.101 nan 8.230 nan 0.000 0.443 21 M N -1.572 117.721 119.600 -0.510 0.000 2.371 21 M HA 0.146 4.627 4.480 0.002 0.000 0.246 21 M C 0.032 176.167 176.300 -0.276 0.000 1.103 21 M CA 0.283 55.274 55.300 -0.515 0.000 1.010 21 M CB -0.325 31.893 32.600 -0.637 0.000 1.457 21 M HN -0.061 nan 8.290 nan 0.000 0.486 22 D N 2.469 122.744 120.400 -0.207 0.000 2.428 22 D HA 0.204 4.846 4.640 0.002 0.000 0.221 22 D C -1.691 174.524 176.300 -0.141 0.000 1.123 22 D CA -1.847 52.075 54.000 -0.129 0.000 0.869 22 D CB 1.796 42.542 40.800 -0.091 0.000 1.032 22 D HN 0.017 nan 8.370 nan 0.000 0.506 23 P HA -0.146 nan 4.420 nan 0.000 0.219 23 P C 1.151 178.383 177.300 -0.112 0.000 1.146 23 P CA 0.802 63.784 63.100 -0.197 0.000 0.808 23 P CB 0.186 31.799 31.700 -0.146 0.000 0.779 24 S N -0.250 115.413 115.700 -0.061 0.000 2.383 24 S HA -0.083 4.388 4.470 0.002 0.000 0.227 24 S C 1.997 176.567 174.600 -0.051 0.000 1.026 24 S CA 0.854 59.028 58.200 -0.043 0.000 0.981 24 S CB -1.120 62.065 63.200 -0.025 0.000 0.818 24 S HN 0.006 nan 8.310 nan 0.000 0.472 25 I N 1.795 122.327 120.570 -0.063 0.000 2.353 25 I HA -0.020 4.151 4.170 0.002 0.000 0.248 25 I C 2.328 178.407 176.117 -0.063 0.000 1.119 25 I CA 0.868 62.128 61.300 -0.067 0.000 1.417 25 I CB -1.213 36.741 38.000 -0.076 0.000 1.078 25 I HN 0.290 nan 8.210 nan 0.000 0.421 26 L N 0.070 121.255 121.223 -0.062 0.000 1.994 26 L HA -0.199 4.143 4.340 0.002 0.000 0.208 26 L C 2.768 179.633 176.870 -0.008 0.000 1.071 26 L CA 1.342 56.181 54.840 -0.001 0.000 0.745 26 L CB -0.806 41.201 42.059 -0.086 0.000 0.892 26 L HN 0.161 nan 8.230 nan 0.000 0.431 27 S N -0.234 115.432 115.700 -0.057 0.000 2.389 27 S HA -0.291 4.180 4.470 0.002 0.000 0.231 27 S C 2.045 176.632 174.600 -0.022 0.000 1.052 27 S CA 1.885 60.060 58.200 -0.041 0.000 1.053 27 S CB -0.102 63.075 63.200 -0.037 0.000 0.886 27 S HN 0.301 nan 8.310 nan 0.000 0.456 28 K N -0.585 119.800 120.400 -0.025 0.000 2.103 28 K HA 0.045 4.366 4.320 0.002 0.000 0.204 28 K C 2.106 178.692 176.600 -0.025 0.000 1.052 28 K CA 1.396 57.667 56.287 -0.027 0.000 0.945 28 K CB -0.130 32.348 32.500 -0.037 0.000 0.722 28 K HN 0.434 nan 8.250 nan 0.000 0.443 29 C N 0.450 119.739 119.300 -0.017 0.000 2.594 29 C HA 0.263 4.725 4.460 0.002 0.000 0.265 29 C C 0.912 175.990 174.990 0.146 0.000 1.351 29 C CA -0.687 58.319 59.018 -0.021 0.000 1.744 29 C CB -0.417 27.178 27.740 -0.242 0.000 1.890 29 C HN 0.257 nan 8.230 nan 0.000 0.551 30 I N 1.461 122.111 120.570 0.133 0.000 2.371 30 I HA 0.127 4.299 4.170 0.002 0.000 0.290 30 I C 0.436 176.552 176.117 -0.002 0.000 1.028 30 I CA 0.201 61.535 61.300 0.057 0.000 1.345 30 I CB 0.622 38.593 38.000 -0.050 0.000 1.407 30 I HN 0.222 nan 8.210 nan 0.000 0.501 31 M N 5.366 124.951 119.600 -0.025 0.000 2.219 31 M HA 0.147 4.629 4.480 0.002 0.000 0.353 31 M C 1.135 177.413 176.300 -0.038 0.000 1.304 31 M CA 0.945 56.226 55.300 -0.032 0.000 1.115 31 M CB 0.546 33.121 32.600 -0.041 0.000 1.664 31 M HN 0.966 nan 8.290 nan 0.000 0.459 32 G N 2.902 111.690 108.800 -0.020 0.000 2.199 32 G HA2 -0.255 3.706 3.960 0.002 0.000 0.254 32 G HA3 -0.255 3.706 3.960 0.002 0.000 0.254 32 G C 0.169 175.067 174.900 -0.004 0.000 0.982 32 G CA 0.032 45.128 45.100 -0.007 0.000 0.632 32 G HN 0.759 nan 8.290 nan 0.000 0.529 33 C N 1.933 121.224 119.300 -0.015 0.000 2.619 33 C HA 0.575 5.037 4.460 0.002 0.000 0.389 33 C C 1.950 176.935 174.990 -0.007 0.000 1.314 33 C CA 0.566 59.575 59.018 -0.015 0.000 1.678 33 C CB -0.076 27.647 27.740 -0.029 0.000 2.398 33 C HN 0.494 nan 8.230 nan 0.000 0.582 34 K N 2.077 122.477 120.400 0.000 0.000 2.168 34 K HA 0.094 4.415 4.320 0.002 0.000 0.201 34 K C 0.563 177.164 176.600 0.002 0.000 1.049 34 K CA 0.706 56.995 56.287 0.002 0.000 0.974 34 K CB 0.225 32.728 32.500 0.006 0.000 0.792 34 K HN 0.792 nan 8.250 nan 0.000 0.463 35 S N -0.080 115.623 115.700 0.006 0.000 2.541 35 S HA 0.432 4.904 4.470 0.002 0.000 0.271 35 S C -0.923 173.687 174.600 0.017 0.000 1.133 35 S CA -0.985 57.221 58.200 0.010 0.000 0.876 35 S CB 1.768 64.977 63.200 0.015 0.000 1.105 35 S HN 0.060 nan 8.310 nan 0.000 0.470 36 L N 1.918 123.155 121.223 0.024 0.000 2.295 36 L HA 0.503 4.844 4.340 0.002 0.000 0.281 36 L C -0.165 176.784 176.870 0.132 0.000 1.018 36 L CA -0.161 54.715 54.840 0.060 0.000 0.841 36 L CB 1.230 43.278 42.059 -0.018 0.000 1.218 36 L HN 0.842 nan 8.230 nan 0.000 0.424 37 E N 4.167 124.447 120.200 0.133 0.000 2.134 37 E HA 0.179 4.530 4.350 0.002 0.000 0.278 37 E C -0.836 175.813 176.600 0.082 0.000 0.959 37 E CA -1.060 55.400 56.400 0.099 0.000 0.783 37 E CB 1.747 31.471 29.700 0.040 0.000 1.095 37 E HN 0.384 nan 8.360 nan 0.000 0.399 38 L N 6.215 127.442 121.223 0.006 0.000 2.584 38 L HA -0.007 4.334 4.340 0.002 0.000 0.272 38 L C 0.539 177.296 176.870 -0.189 0.000 1.195 38 L CA 1.041 55.710 54.840 -0.285 0.000 0.920 38 L CB 0.251 42.165 42.059 -0.242 0.000 1.173 38 L HN 0.646 nan 8.230 nan 0.000 0.489 39 I N 1.510 121.944 120.570 -0.226 0.000 4.338 39 I HA 0.687 4.858 4.170 0.002 0.000 0.329 39 I C 0.533 176.572 176.117 -0.131 0.000 1.378 39 I CA 0.099 61.322 61.300 -0.127 0.000 1.170 39 I CB 0.193 38.147 38.000 -0.077 0.000 1.206 39 I HN 0.587 nan 8.210 nan 0.000 0.432 40 G N 0.933 109.618 108.800 -0.192 0.000 2.430 40 G HA2 0.199 4.160 3.960 0.002 0.000 0.300 40 G HA3 0.199 4.160 3.960 0.002 0.000 0.300 40 G C -1.887 172.904 174.900 -0.182 0.000 1.330 40 G CA -0.695 44.316 45.100 -0.148 0.000 0.813 40 G HN 0.138 nan 8.290 nan 0.000 0.487 41 E N 0.821 120.953 120.200 -0.114 0.000 2.166 41 E HA 0.312 4.663 4.350 0.002 0.000 0.279 41 E C -0.428 176.118 176.600 -0.091 0.000 1.095 41 E CA 0.016 56.360 56.400 -0.093 0.000 0.888 41 E CB 0.087 29.762 29.700 -0.043 0.000 1.041 41 E HN 0.408 nan 8.360 nan 0.000 0.414 42 D N 3.163 123.493 120.400 -0.117 0.000 2.870 42 D HA -0.208 4.433 4.640 0.002 0.000 0.228 42 D C -0.580 175.708 176.300 -0.019 0.000 1.147 42 D CA 1.096 55.087 54.000 -0.015 0.000 0.757 42 D CB -0.720 40.106 40.800 0.043 0.000 1.091 42 D HN 0.457 nan 8.370 nan 0.000 0.429 43 K N 0.581 120.792 120.400 -0.315 0.000 2.578 43 K HA 0.404 4.726 4.320 0.002 0.000 0.250 43 K C -1.318 175.006 176.600 -0.460 0.000 0.955 43 K CA -0.589 55.580 56.287 -0.197 0.000 0.825 43 K CB 1.253 33.678 32.500 -0.125 0.000 1.151 43 K HN -0.165 nan 8.250 nan 0.000 0.432 44 Y N 1.253 121.534 120.300 -0.031 0.000 2.598 44 Y HA 0.441 4.992 4.550 0.001 0.000 0.340 44 Y C -0.356 175.528 175.900 -0.026 0.000 1.038 44 Y CA -1.032 57.050 58.100 -0.031 0.000 1.100 44 Y CB 1.692 40.127 38.460 -0.041 0.000 1.281 44 Y HN 0.372 nan 8.280 nan 0.000 0.488 45 K N 1.222 121.703 120.400 0.134 0.000 2.358 45 K HA 0.844 5.165 4.320 0.002 0.000 0.260 45 K C -1.432 175.213 176.600 0.074 0.000 0.956 45 K CA -0.523 55.808 56.287 0.073 0.000 0.834 45 K CB 0.982 33.504 32.500 0.036 0.000 1.102 45 K HN 0.809 nan 8.250 nan 0.000 0.431 46 A N 3.441 126.291 122.820 0.049 0.000 2.318 46 A HA 0.292 4.613 4.320 0.002 0.000 0.324 46 A C -1.231 176.371 177.584 0.029 0.000 1.170 46 A CA -0.689 51.364 52.037 0.027 0.000 0.810 46 A CB 1.054 20.050 19.000 -0.005 0.000 1.198 46 A HN 0.812 nan 8.150 nan 0.000 0.484 47 D N 2.762 123.177 120.400 0.026 0.000 2.428 47 D HA 0.449 5.090 4.640 0.002 0.000 0.221 47 D C -0.844 175.477 176.300 0.034 0.000 1.123 47 D CA 0.104 54.123 54.000 0.032 0.000 0.869 47 D CB 0.113 40.926 40.800 0.022 0.000 1.032 47 D HN 0.364 nan 8.370 nan 0.000 0.506 48 L N 3.524 124.785 121.223 0.063 0.000 2.287 48 L HA 0.402 4.743 4.340 0.002 0.000 0.287 48 L C 0.157 177.094 176.870 0.112 0.000 1.022 48 L CA -0.666 54.215 54.840 0.069 0.000 0.814 48 L CB 1.564 43.655 42.059 0.052 0.000 1.217 48 L HN 0.265 nan 8.230 nan 0.000 0.420 49 Q N 4.689 124.531 119.800 0.070 0.000 2.425 49 Q HA 0.486 4.827 4.340 0.002 0.000 0.254 49 Q C -0.947 175.095 176.000 0.069 0.000 1.032 49 Q CA -0.266 55.580 55.803 0.071 0.000 0.798 49 Q CB 2.034 30.791 28.738 0.032 0.000 1.210 49 Q HN 0.555 nan 8.270 nan 0.000 0.491 50 I N 1.080 121.723 120.570 0.122 0.000 2.304 50 I HA 0.201 4.372 4.170 0.002 0.000 0.291 50 I C 1.201 177.359 176.117 0.068 0.000 1.018 50 I CA -0.030 61.319 61.300 0.083 0.000 1.260 50 I CB 1.494 39.544 38.000 0.082 0.000 1.390 50 I HN 0.757 nan 8.210 nan 0.000 0.475 51 G N 6.988 115.805 108.800 0.029 0.000 2.623 51 G HA2 0.092 4.054 3.960 0.002 0.000 0.214 51 G HA3 0.092 4.054 3.960 0.002 0.000 0.214 51 G C 0.840 175.746 174.900 0.011 0.000 1.138 51 G CA -0.193 44.918 45.100 0.018 0.000 0.794 51 G HN 0.529 nan 8.290 nan 0.000 0.535 52 I N 2.086 122.659 120.570 0.004 0.000 2.872 52 I HA -0.057 4.114 4.170 0.002 0.000 0.287 52 I C 2.087 178.207 176.117 0.004 0.000 1.197 52 I CA -0.150 61.147 61.300 -0.006 0.000 1.390 52 I CB 0.763 38.749 38.000 -0.024 0.000 1.400 52 I HN 0.173 nan 8.210 nan 0.000 0.544 53 A N 6.360 129.180 122.820 0.001 0.000 1.929 53 A HA -0.340 3.981 4.320 0.002 0.000 0.221 53 A C 2.422 180.008 177.584 0.004 0.000 1.211 53 A CA 2.486 54.525 52.037 0.002 0.000 0.657 53 A CB -0.737 18.261 19.000 -0.003 0.000 0.827 53 A HN 0.883 nan 8.150 nan 0.000 0.462 54 A N -1.062 121.756 122.820 -0.004 0.000 2.070 54 A HA 0.144 4.465 4.320 0.002 0.000 0.220 54 A C 1.771 179.359 177.584 0.007 0.000 1.159 54 A CA 2.019 54.053 52.037 -0.005 0.000 0.656 54 A CB -0.608 18.381 19.000 -0.019 0.000 0.800 54 A HN 1.389 nan 8.150 nan 0.000 0.453 55 V N -4.171 115.755 119.914 0.020 0.000 3.252 55 V HA 0.318 4.439 4.120 0.002 0.000 0.320 55 V C 0.330 176.506 176.094 0.137 0.000 1.459 55 V CA -0.335 62.002 62.300 0.063 0.000 1.095 55 V CB -0.791 31.038 31.823 0.010 0.000 0.997 55 V HN 0.308 nan 8.190 nan 0.000 0.469 56 K N 1.522 121.971 120.400 0.080 0.000 2.561 56 K HA 0.455 4.777 4.320 0.002 0.000 0.280 56 K C 0.385 177.029 176.600 0.073 0.000 0.975 56 K CA 1.491 57.825 56.287 0.078 0.000 1.024 56 K CB 0.068 32.587 32.500 0.030 0.000 0.883 56 K HN 0.900 nan 8.250 nan 0.000 0.496 57 G N 2.460 111.296 108.800 0.061 0.000 2.339 57 G HA2 0.082 4.043 3.960 0.002 0.000 0.302 57 G HA3 0.082 4.043 3.960 0.002 0.000 0.302 57 G C -1.823 172.998 174.900 -0.131 0.000 1.425 57 G CA -0.968 44.052 45.100 -0.133 0.000 0.899 57 G HN 0.470 nan 8.290 nan 0.000 0.619 58 K N 0.192 120.393 120.400 -0.331 0.000 2.206 58 K HA 0.654 4.975 4.320 0.002 0.000 0.264 58 K C -1.475 174.914 176.600 -0.352 0.000 0.967 58 K CA -0.551 55.629 56.287 -0.178 0.000 0.844 58 K CB 1.819 34.257 32.500 -0.103 0.000 1.099 58 K HN 0.488 nan 8.250 nan 0.000 0.441 59 Y N 0.346 120.640 120.300 -0.009 0.000 2.524 59 Y HA 0.261 4.812 4.550 0.002 0.000 0.347 59 Y C -0.354 175.542 175.900 -0.006 0.000 1.005 59 Y CA -1.107 56.991 58.100 -0.004 0.000 1.025 59 Y CB 2.023 40.476 38.460 -0.011 0.000 1.275 59 Y HN 0.462 nan 8.280 nan 0.000 0.460 60 D N 1.653 122.148 120.400 0.157 0.000 2.192 60 D HA 0.659 5.301 4.640 0.002 0.000 0.246 60 D C -1.001 175.353 176.300 0.091 0.000 1.042 60 D CA -0.288 53.769 54.000 0.094 0.000 0.847 60 D CB 2.147 42.979 40.800 0.053 0.000 1.186 60 D HN 0.633 nan 8.370 nan 0.000 0.461 61 A N 2.456 125.309 122.820 0.055 0.000 2.374 61 A HA 0.524 4.845 4.320 0.002 0.000 0.305 61 A C -0.861 176.741 177.584 0.029 0.000 1.053 61 A CA -0.696 51.360 52.037 0.032 0.000 0.726 61 A CB 1.029 20.024 19.000 -0.008 0.000 1.229 61 A HN 0.381 nan 8.150 nan 0.000 0.431 62 I N 2.956 123.543 120.570 0.028 0.000 2.315 62 I HA 0.353 4.524 4.170 0.002 0.000 0.291 62 I C -0.301 175.835 176.117 0.032 0.000 1.006 62 I CA -0.498 60.822 61.300 0.033 0.000 1.265 62 I CB 0.590 38.605 38.000 0.024 0.000 1.387 62 I HN 0.457 nan 8.210 nan 0.000 0.475 63 I N 5.669 126.275 120.570 0.060 0.000 2.411 63 I HA 0.314 4.486 4.170 0.002 0.000 0.284 63 I C 0.176 176.364 176.117 0.119 0.000 1.012 63 I CA -0.476 60.858 61.300 0.056 0.000 1.119 63 I CB 1.666 39.676 38.000 0.017 0.000 1.261 63 I HN 0.547 nan 8.210 nan 0.000 0.448 64 E N 6.081 126.329 120.200 0.080 0.000 2.133 64 E HA 0.409 4.760 4.350 0.002 0.000 0.274 64 E C -1.156 175.499 176.600 0.092 0.000 0.930 64 E CA -0.722 55.731 56.400 0.088 0.000 0.770 64 E CB 1.770 31.502 29.700 0.054 0.000 1.104 64 E HN 0.364 nan 8.360 nan 0.000 0.403 65 V N 4.872 124.851 119.914 0.109 0.000 2.408 65 V HA 0.211 4.333 4.120 0.002 0.000 0.267 65 V C 0.610 176.765 176.094 0.101 0.000 1.047 65 V CA -0.204 62.152 62.300 0.093 0.000 0.937 65 V CB 0.369 32.194 31.823 0.004 0.000 0.999 65 V HN 0.791 nan 8.190 nan 0.000 0.472 66 T N 0.084 114.715 114.554 0.129 0.000 2.858 66 T HA 0.547 4.898 4.350 0.002 0.000 0.285 66 T C 0.041 174.841 174.700 0.166 0.000 1.052 66 T CA -0.310 61.864 62.100 0.122 0.000 1.009 66 T CB 1.515 70.442 68.868 0.098 0.000 1.241 66 T HN 0.564 nan 8.240 nan 0.000 0.542 67 D N -0.275 120.220 120.400 0.159 0.000 2.686 67 D HA -0.147 4.494 4.640 0.002 0.000 0.235 67 D C -0.573 175.890 176.300 0.271 0.000 1.160 67 D CA 0.404 54.526 54.000 0.204 0.000 0.645 67 D CB -1.575 39.377 40.800 0.253 0.000 1.039 67 D HN 0.661 nan 8.370 nan 0.000 0.423 68 I N 0.782 121.486 120.570 0.224 0.000 2.379 68 I HA 0.069 4.241 4.170 0.002 0.000 0.290 68 I C 0.776 177.012 176.117 0.197 0.000 1.063 68 I CA 0.113 61.583 61.300 0.284 0.000 1.351 68 I CB 0.729 38.872 38.000 0.238 0.000 1.410 68 I HN -0.061 nan 8.210 nan 0.000 0.505 69 K N 7.869 128.343 120.400 0.123 0.000 2.562 69 K HA 0.382 4.703 4.320 0.002 0.000 0.206 69 K C -2.631 173.527 176.600 -0.737 0.000 1.033 69 K CA -1.570 54.557 56.287 -0.266 0.000 1.029 69 K CB 1.133 33.373 32.500 -0.434 0.000 1.393 69 K HN 0.216 nan 8.250 nan 0.000 0.539 70 P HA 0.117 nan 4.420 nan 0.000 0.277 70 P C -2.264 174.631 177.300 -0.675 0.000 1.240 70 P CA -1.510 60.924 63.100 -1.111 0.000 0.798 70 P CB 0.396 31.840 31.700 -0.426 0.000 0.979 71 P HA 0.144 nan 4.420 nan 0.000 0.241 71 P C -0.606 176.191 177.300 -0.838 0.000 1.783 71 P CA -0.004 62.147 63.100 -1.582 0.000 1.052 71 P CB -0.466 30.857 31.700 -0.630 0.000 1.594 72 Y N -2.443 117.458 120.300 -0.664 0.000 2.476 72 Y HA 0.470 5.020 4.550 -0.000 0.000 0.261 72 Y C -0.089 175.981 175.900 0.283 0.000 1.077 72 Y CA -0.757 57.324 58.100 -0.031 0.000 1.240 72 Y CB 0.025 38.467 38.460 -0.030 0.000 1.317 72 Y HN 0.016 nan 8.280 nan 0.000 0.540 73 H N 0.467 119.398 119.070 -0.231 0.000 2.954 73 H HA 0.534 5.092 4.556 0.004 0.000 0.361 73 H C -1.559 174.001 175.328 0.386 0.000 1.122 73 H CA -1.116 54.974 56.048 0.069 0.000 1.217 73 H CB 1.882 31.564 29.762 -0.132 0.000 1.776 73 H HN 0.144 nan 8.280 nan 0.000 0.533 74 Y N 0.666 120.731 120.300 -0.391 0.000 2.705 74 Y HA 0.588 5.138 4.550 0.001 0.000 0.332 74 Y C -1.712 173.960 175.900 -0.381 0.000 1.221 74 Y CA -1.374 56.551 58.100 -0.292 0.000 1.059 74 Y CB 1.127 39.580 38.460 -0.012 0.000 1.298 74 Y HN 0.544 nan 8.280 nan 0.000 0.459 75 K N 1.605 121.999 120.400 -0.009 0.000 2.267 75 K HA 0.720 5.041 4.320 0.002 0.000 0.246 75 K C -1.581 175.088 176.600 0.115 0.000 0.954 75 K CA -0.863 55.415 56.287 -0.015 0.000 0.824 75 K CB 2.575 35.107 32.500 0.053 0.000 1.167 75 K HN 0.642 nan 8.250 nan 0.000 0.431 76 L N 3.473 124.731 121.223 0.058 0.000 2.365 76 L HA 0.520 4.861 4.340 0.002 0.000 0.273 76 L C -1.015 175.881 176.870 0.042 0.000 1.000 76 L CA -0.974 53.907 54.840 0.068 0.000 0.819 76 L CB 1.399 43.475 42.059 0.029 0.000 1.284 76 L HN 0.395 nan 8.230 nan 0.000 0.418 77 L N 4.186 125.435 121.223 0.043 0.000 2.325 77 L HA 0.620 4.962 4.340 0.002 0.000 0.281 77 L C -0.769 176.112 176.870 0.019 0.000 1.004 77 L CA -0.793 54.068 54.840 0.035 0.000 0.823 77 L CB 2.056 44.140 42.059 0.043 0.000 1.236 77 L HN 0.231 nan 8.230 nan 0.000 0.415 78 V N 2.550 122.467 119.914 0.006 0.000 2.444 78 V HA 0.367 4.489 4.120 0.002 0.000 0.294 78 V C -0.617 175.484 176.094 0.012 0.000 1.022 78 V CA -0.633 61.661 62.300 -0.011 0.000 0.850 78 V CB 1.906 33.693 31.823 -0.061 0.000 0.992 78 V HN 0.735 nan 8.190 nan 0.000 0.426 79 N N 3.056 121.769 118.700 0.022 0.000 2.518 79 N HA 0.678 5.419 4.740 0.002 0.000 0.254 79 N C -0.058 175.482 175.510 0.050 0.000 0.979 79 N CA -0.221 52.857 53.050 0.046 0.000 0.930 79 N CB 1.946 40.456 38.487 0.038 0.000 1.152 79 N HN 0.892 nan 8.380 nan 0.000 0.505 80 G N 0.627 109.471 108.800 0.074 0.000 2.482 80 G HA2 0.599 4.560 3.960 0.002 0.000 0.317 80 G HA3 0.599 4.560 3.960 0.002 0.000 0.317 80 G C -1.207 173.807 174.900 0.190 0.000 1.241 80 G CA -0.257 44.897 45.100 0.091 0.000 0.967 80 G HN 0.310 nan 8.290 nan 0.000 0.482 81 E N 0.091 120.429 120.200 0.230 0.000 2.352 81 E HA 0.626 4.978 4.350 0.002 0.000 0.280 81 E C -0.632 176.096 176.600 0.213 0.000 0.930 81 E CA -0.538 56.011 56.400 0.249 0.000 0.765 81 E CB 2.234 32.013 29.700 0.132 0.000 1.219 81 E HN 0.962 nan 8.360 nan 0.000 0.434 82 G N 0.541 109.420 108.800 0.132 0.000 2.548 82 G HA2 0.420 4.382 3.960 0.002 0.000 0.301 82 G HA3 0.420 4.382 3.960 0.002 0.000 0.301 82 G C 0.505 175.322 174.900 -0.139 0.000 1.349 82 G CA 0.053 45.070 45.100 -0.138 0.000 0.792 82 G HN 0.519 nan 8.290 nan 0.000 0.481 83 G N 0.491 109.161 108.800 -0.218 0.000 2.649 83 G HA2 -0.141 3.821 3.960 0.002 0.000 0.220 83 G HA3 -0.141 3.821 3.960 0.002 0.000 0.220 83 G C 0.106 174.945 174.900 -0.101 0.000 1.189 83 G CA 2.215 47.229 45.100 -0.144 0.000 0.777 83 G HN 0.602 nan 8.290 nan 0.000 0.602 84 P HA 0.270 nan 4.420 nan 0.000 0.233 84 P C 0.799 178.137 177.300 0.063 0.000 1.167 84 P CA 1.381 64.466 63.100 -0.024 0.000 0.770 84 P CB 0.278 31.984 31.700 0.009 0.000 0.837 85 G N -0.695 108.174 108.800 0.115 0.000 2.302 85 G HA2 0.309 4.270 3.960 0.002 0.000 0.264 85 G HA3 0.309 4.270 3.960 0.002 0.000 0.264 85 G C -1.750 173.330 174.900 0.301 0.000 1.335 85 G CA -0.617 44.589 45.100 0.177 0.000 0.982 85 G HN 0.156 nan 8.290 nan 0.000 0.473 86 F N -1.480 118.529 119.950 0.098 0.000 2.629 86 F HA 0.905 5.433 4.527 0.002 0.000 0.316 86 F C -0.797 175.027 175.800 0.040 0.000 1.081 86 F CA -1.633 56.417 58.000 0.083 0.000 0.954 86 F CB 2.012 41.044 39.000 0.054 0.000 1.337 86 F HN 0.600 nan 8.300 nan 0.000 0.474 87 V N 2.598 122.612 119.914 0.167 0.000 2.567 87 V HA 0.370 4.491 4.120 0.002 0.000 0.298 87 V C -1.367 174.811 176.094 0.140 0.000 1.047 87 V CA -0.814 61.512 62.300 0.044 0.000 0.880 87 V CB 1.568 33.358 31.823 -0.056 0.000 1.009 87 V HN 0.786 nan 8.190 nan 0.000 0.429 88 N N 3.771 122.564 118.700 0.154 0.000 2.424 88 N HA 0.807 5.548 4.740 0.002 0.000 0.271 88 N C -0.358 175.197 175.510 0.074 0.000 0.985 88 N CA -0.136 52.986 53.050 0.121 0.000 0.921 88 N CB 2.408 40.988 38.487 0.156 0.000 1.149 88 N HN 0.866 nan 8.380 nan 0.000 0.492 89 A N 1.730 124.579 122.820 0.049 0.000 2.475 89 A HA 0.656 4.977 4.320 0.002 0.000 0.301 89 A C -0.787 176.829 177.584 0.053 0.000 1.059 89 A CA -0.784 51.283 52.037 0.049 0.000 0.710 89 A CB 1.593 20.589 19.000 -0.006 0.000 1.288 89 A HN 0.667 nan 8.150 nan 0.000 0.408 90 E N 1.018 121.268 120.200 0.084 0.000 2.288 90 E HA 0.735 5.086 4.350 0.002 0.000 0.268 90 E C -0.099 176.569 176.600 0.112 0.000 0.885 90 E CA -1.013 55.433 56.400 0.077 0.000 0.767 90 E CB 2.258 32.001 29.700 0.071 0.000 1.220 90 E HN 0.861 nan 8.360 nan 0.000 0.427 91 G N 0.431 109.278 108.800 0.079 0.000 2.642 91 G HA2 0.547 4.508 3.960 0.002 0.000 0.293 91 G HA3 0.547 4.508 3.960 0.002 0.000 0.293 91 G C -1.304 173.610 174.900 0.023 0.000 1.341 91 G CA -0.789 44.371 45.100 0.101 0.000 0.916 91 G HN 0.351 nan 8.290 nan 0.000 0.474 92 V N 0.523 120.452 119.914 0.025 0.000 2.588 92 V HA 0.568 4.689 4.120 0.002 0.000 0.304 92 V C -0.844 175.181 176.094 -0.114 0.000 1.042 92 V CA -0.606 61.649 62.300 -0.075 0.000 0.877 92 V CB 1.502 33.348 31.823 0.037 0.000 0.996 92 V HN 0.599 nan 8.190 nan 0.000 0.425 93 I N 3.642 123.977 120.570 -0.391 0.000 2.465 93 I HA 0.551 4.723 4.170 0.002 0.000 0.291 93 I C -0.529 175.479 176.117 -0.181 0.000 1.014 93 I CA -0.013 61.095 61.300 -0.320 0.000 1.093 93 I CB 1.933 39.511 38.000 -0.703 0.000 1.267 93 I HN 0.534 nan 8.210 nan 0.000 0.431 94 D N 6.800 127.235 120.400 0.059 0.000 2.649 94 D HA 0.499 5.140 4.640 0.002 0.000 0.249 94 D C -0.836 175.585 176.300 0.203 0.000 1.112 94 D CA -0.322 53.801 54.000 0.205 0.000 0.850 94 D CB 2.580 43.519 40.800 0.231 0.000 1.399 94 D HN 0.247 nan 8.370 nan 0.000 0.503 95 L N 1.462 122.855 121.223 0.282 0.000 2.295 95 L HA 0.438 4.779 4.340 0.002 0.000 0.285 95 L C 0.178 177.156 176.870 0.179 0.000 1.035 95 L CA -0.306 54.675 54.840 0.235 0.000 0.806 95 L CB 1.684 43.927 42.059 0.306 0.000 1.214 95 L HN 0.157 nan 8.230 nan 0.000 0.426 96 T N 3.724 118.343 114.554 0.109 0.000 2.840 96 T HA 0.368 4.719 4.350 0.002 0.000 0.287 96 T C -2.627 172.099 174.700 0.042 0.000 0.991 96 T CA -1.225 60.912 62.100 0.061 0.000 0.964 96 T CB 1.968 70.862 68.868 0.042 0.000 0.954 96 T HN 0.324 nan 8.240 nan 0.000 0.438 97 P HA 0.237 nan 4.420 nan 0.000 0.276 97 P C 0.815 178.121 177.300 0.010 0.000 1.243 97 P CA -0.414 62.698 63.100 0.020 0.000 0.768 97 P CB 0.643 32.348 31.700 0.009 0.000 0.856 98 I N 0.586 121.162 120.570 0.010 0.000 3.645 98 I HA 0.104 4.276 4.170 0.002 0.000 0.300 98 I C 0.132 176.250 176.117 0.002 0.000 1.260 98 I CA 0.303 61.606 61.300 0.004 0.000 1.365 98 I CB -0.480 37.522 38.000 0.004 0.000 1.077 98 I HN 0.278 nan 8.210 nan 0.000 0.439 99 N N -0.263 118.440 118.700 0.005 0.000 3.588 99 N HA 0.141 4.882 4.740 0.002 0.000 0.340 99 N C -0.064 175.450 175.510 0.005 0.000 1.609 99 N CA -0.374 52.678 53.050 0.003 0.000 0.811 99 N CB 0.133 38.621 38.487 0.003 0.000 2.184 99 N HN -0.298 nan 8.380 nan 0.000 0.577 100 D N -0.492 119.911 120.400 0.005 0.000 2.144 100 D HA -0.062 4.580 4.640 0.002 0.000 0.199 100 D C 0.535 176.842 176.300 0.012 0.000 0.984 100 D CA 1.413 55.417 54.000 0.007 0.000 0.834 100 D CB 0.072 40.875 40.800 0.005 0.000 0.955 100 D HN 0.594 nan 8.370 nan 0.000 0.465 101 E N -1.495 118.712 120.200 0.012 0.000 2.489 101 E HA 0.156 4.508 4.350 0.002 0.000 0.204 101 E C -0.288 176.322 176.600 0.017 0.000 1.006 101 E CA -0.152 56.257 56.400 0.014 0.000 0.936 101 E CB 1.058 30.765 29.700 0.012 0.000 1.002 101 E HN 0.056 nan 8.360 nan 0.000 0.488 102 C N 0.341 119.651 119.300 0.017 0.000 2.609 102 C HA 0.512 4.973 4.460 0.002 0.000 0.313 102 C C -0.546 174.456 174.990 0.020 0.000 1.175 102 C CA -0.217 58.811 59.018 0.016 0.000 1.434 102 C CB 1.317 29.064 27.740 0.011 0.000 2.005 102 C HN 0.013 nan 8.230 nan 0.000 0.471 103 T N 4.491 119.059 114.554 0.022 0.000 2.841 103 T HA 0.380 4.731 4.350 0.002 0.000 0.283 103 T C -0.973 173.735 174.700 0.014 0.000 1.000 103 T CA -0.121 61.998 62.100 0.031 0.000 0.977 103 T CB 1.472 70.372 68.868 0.054 0.000 0.979 103 T HN 0.798 nan 8.240 nan 0.000 0.446 104 Q N 3.595 123.406 119.800 0.018 0.000 2.340 104 Q HA 0.486 4.827 4.340 0.002 0.000 0.259 104 Q C -1.163 174.844 176.000 0.011 0.000 0.964 104 Q CA -0.565 55.239 55.803 0.001 0.000 0.900 104 Q CB 0.981 29.722 28.738 0.005 0.000 1.228 104 Q HN 0.613 nan 8.270 nan 0.000 0.449 105 L N 4.248 125.449 121.223 -0.036 0.000 2.292 105 L HA 0.491 4.832 4.340 0.002 0.000 0.284 105 L C -0.507 176.351 176.870 -0.019 0.000 1.065 105 L CA -0.062 54.762 54.840 -0.026 0.000 0.806 105 L CB 1.345 43.322 42.059 -0.137 0.000 1.175 105 L HN 0.757 nan 8.230 nan 0.000 0.431 106 T N 1.211 115.788 114.554 0.038 0.000 2.893 106 T HA 0.657 5.008 4.350 0.002 0.000 0.291 106 T C -0.820 173.931 174.700 0.085 0.000 1.028 106 T CA -0.595 61.498 62.100 -0.012 0.000 0.995 106 T CB 1.665 70.520 68.868 -0.022 0.000 1.051 106 T HN 0.587 nan 8.240 nan 0.000 0.470 107 Y N -1.592 118.742 120.300 0.057 0.000 2.625 107 Y HA 0.847 5.398 4.550 0.001 0.000 0.338 107 Y C -0.868 175.081 175.900 0.081 0.000 1.123 107 Y CA -1.115 57.031 58.100 0.076 0.000 1.046 107 Y CB 1.572 40.120 38.460 0.148 0.000 1.299 107 Y HN 0.775 nan 8.280 nan 0.000 0.464 108 T N 1.985 116.707 114.554 0.280 0.000 2.933 108 T HA 0.595 4.947 4.350 0.002 0.000 0.305 108 T C -1.997 172.874 174.700 0.286 0.000 1.092 108 T CA -0.728 61.458 62.100 0.142 0.000 1.008 108 T CB 1.073 69.975 68.868 0.056 0.000 1.102 108 T HN 0.827 nan 8.240 nan 0.000 0.469 109 Y N -0.090 120.317 120.300 0.178 0.000 2.625 109 Y HA 0.847 5.398 4.550 0.002 0.000 0.338 109 Y C -0.913 175.035 175.900 0.081 0.000 1.123 109 Y CA -1.011 57.158 58.100 0.116 0.000 1.046 109 Y CB 1.568 40.090 38.460 0.104 0.000 1.299 109 Y HN 0.491 nan 8.280 nan 0.000 0.464 110 S N 1.341 117.228 115.700 0.311 0.000 2.720 110 S HA 0.831 5.302 4.470 0.002 0.000 0.278 110 S C -1.601 173.132 174.600 0.221 0.000 1.172 110 S CA -0.097 58.210 58.200 0.178 0.000 1.019 110 S CB 0.706 63.958 63.200 0.087 0.000 1.049 110 S HN 1.292 nan 8.310 nan 0.000 0.483 111 A N 3.533 126.482 122.820 0.215 0.000 2.359 111 A HA 0.690 5.011 4.320 0.002 0.000 0.303 111 A C -0.589 177.043 177.584 0.079 0.000 1.066 111 A CA -0.668 51.451 52.037 0.137 0.000 0.730 111 A CB 1.162 20.232 19.000 0.116 0.000 1.211 111 A HN 0.765 nan 8.150 nan 0.000 0.439 112 E N 2.656 122.891 120.200 0.059 0.000 2.130 112 E HA 0.501 4.852 4.350 0.002 0.000 0.284 112 E C -1.350 175.211 176.600 -0.065 0.000 1.018 112 E CA -0.325 56.093 56.400 0.029 0.000 0.817 112 E CB 0.945 30.699 29.700 0.090 0.000 1.078 112 E HN 0.364 nan 8.360 nan 0.000 0.396 113 V N 3.874 123.696 119.914 -0.154 0.000 2.495 113 V HA 0.694 4.815 4.120 0.002 0.000 0.298 113 V C 0.544 176.340 176.094 -0.497 0.000 1.031 113 V CA -0.396 61.721 62.300 -0.305 0.000 0.871 113 V CB 1.473 33.189 31.823 -0.180 0.000 0.988 113 V HN 0.793 nan 8.190 nan 0.000 0.432 114 G N 1.623 109.825 108.800 -0.997 0.000 2.730 114 G HA2 0.854 4.815 3.960 0.002 0.000 0.289 114 G HA3 0.854 4.815 3.960 0.002 0.000 0.289 114 G C -0.107 174.482 174.900 -0.518 0.000 1.341 114 G CA -0.108 44.420 45.100 -0.954 0.000 0.932 114 G HN 1.513 nan 8.290 nan 0.000 0.481 115 G N -0.379 108.340 108.800 -0.136 0.000 2.627 115 G HA2 -0.081 3.881 3.960 0.002 0.000 0.214 115 G HA3 -0.081 3.881 3.960 0.002 0.000 0.214 115 G C 1.024 175.919 174.900 -0.008 0.000 1.331 115 G CA 0.659 45.772 45.100 0.021 0.000 0.891 115 G HN 1.399 nan 8.290 nan 0.000 0.539 116 K N -0.821 119.588 120.400 0.015 0.000 2.147 116 K HA 0.090 4.411 4.320 0.002 0.000 0.205 116 K C 2.283 178.879 176.600 -0.006 0.000 1.049 116 K CA 1.906 58.197 56.287 0.005 0.000 0.936 116 K CB -0.263 32.242 32.500 0.009 0.000 0.722 116 K HN 0.827 nan 8.250 nan 0.000 0.446 117 V N 1.505 121.416 119.914 -0.005 0.000 2.759 117 V HA -0.130 3.991 4.120 0.002 0.000 0.256 117 V C 2.342 178.412 176.094 -0.041 0.000 1.080 117 V CA 1.651 63.946 62.300 -0.007 0.000 1.101 117 V CB -0.444 31.396 31.823 0.028 0.000 0.698 117 V HN 0.519 nan 8.190 nan 0.000 0.477 118 A N -0.384 122.396 122.820 -0.067 0.000 2.070 118 A HA 0.033 4.354 4.320 0.002 0.000 0.220 118 A C 2.282 179.838 177.584 -0.047 0.000 1.159 118 A CA 1.665 53.653 52.037 -0.082 0.000 0.656 118 A CB -0.543 18.388 19.000 -0.115 0.000 0.800 118 A HN 0.743 nan 8.150 nan 0.000 0.453 119 A N 0.451 123.253 122.820 -0.031 0.000 2.123 119 A HA 0.110 4.431 4.320 0.002 0.000 0.214 119 A C 1.934 179.509 177.584 -0.016 0.000 1.152 119 A CA 0.825 52.851 52.037 -0.018 0.000 0.728 119 A CB -0.795 18.198 19.000 -0.011 0.000 0.814 119 A HN 0.930 nan 8.150 nan 0.000 0.464 120 I N -3.247 117.310 120.570 -0.021 0.000 2.530 120 I HA 0.207 4.378 4.170 0.002 0.000 0.257 120 I C 0.959 177.064 176.117 -0.019 0.000 1.179 120 I CA 0.685 61.974 61.300 -0.019 0.000 1.440 120 I CB -0.687 37.299 38.000 -0.024 0.000 1.087 120 I HN 0.408 nan 8.210 nan 0.000 0.440 121 G N 0.635 109.423 108.800 -0.020 0.000 2.841 121 G HA2 -0.122 3.839 3.960 0.002 0.000 0.684 121 G HA3 -0.122 3.839 3.960 0.002 0.000 0.684 121 G C -0.270 174.616 174.900 -0.024 0.000 1.273 121 G CA -0.112 44.979 45.100 -0.014 0.000 0.811 121 G HN 0.232 nan 8.290 nan 0.000 0.631 122 Q N -0.046 119.755 119.800 0.001 0.000 2.124 122 Q HA -0.168 4.173 4.340 0.002 0.000 0.202 122 Q C 2.811 178.754 176.000 -0.095 0.000 0.977 122 Q CA 1.648 57.456 55.803 0.009 0.000 0.850 122 Q CB -0.003 28.803 28.738 0.113 0.000 0.901 122 Q HN 0.637 nan 8.270 nan 0.000 0.429 123 R N 0.574 121.058 120.500 -0.026 0.000 2.090 123 R HA -0.096 4.246 4.340 0.002 0.000 0.228 123 R C 1.948 178.168 176.300 -0.133 0.000 1.110 123 R CA 1.397 57.463 56.100 -0.057 0.000 0.973 123 R CB -0.434 29.899 30.300 0.055 0.000 0.869 123 R HN 0.302 nan 8.270 nan 0.000 0.440 124 M N 1.022 120.572 119.600 -0.084 0.000 2.098 124 M HA -0.066 4.416 4.480 0.002 0.000 0.262 124 M C 1.562 177.801 176.300 -0.100 0.000 1.072 124 M CA 1.247 56.501 55.300 -0.077 0.000 1.133 124 M CB -0.125 32.447 32.600 -0.046 0.000 1.344 124 M HN 0.211 nan 8.290 nan 0.000 0.414 125 L N -0.447 120.714 121.223 -0.103 0.000 3.155 125 L HA -0.449 3.893 4.340 0.002 0.000 0.233 125 L C 1.800 178.579 176.870 -0.152 0.000 3.369 125 L CA 2.011 56.774 54.840 -0.129 0.000 0.982 125 L CB -2.645 39.356 42.059 -0.096 0.000 2.572 125 L HN 0.678 nan 8.230 nan 0.000 0.437 126 G N -1.113 107.533 108.800 -0.256 0.000 2.698 126 G HA2 -0.395 3.566 3.960 0.002 0.000 0.337 126 G HA3 -0.395 3.566 3.960 0.002 0.000 0.337 126 G C 0.843 175.645 174.900 -0.164 0.000 1.196 126 G CA 1.137 45.994 45.100 -0.405 0.000 0.965 126 G HN 1.052 nan 8.290 nan 0.000 0.550 127 G N -0.751 107.966 108.800 -0.137 0.000 2.408 127 G HA2 0.186 4.147 3.960 0.002 0.000 0.215 127 G HA3 0.186 4.147 3.960 0.002 0.000 0.215 127 G C 1.870 176.694 174.900 -0.127 0.000 1.156 127 G CA 2.039 47.074 45.100 -0.109 0.000 0.793 127 G HN 1.123 nan 8.290 nan 0.000 0.535 128 V N 1.846 121.689 119.914 -0.118 0.000 2.287 128 V HA -0.197 3.924 4.120 0.002 0.000 0.248 128 V C 3.357 179.354 176.094 -0.162 0.000 1.053 128 V CA 2.154 64.380 62.300 -0.124 0.000 1.027 128 V CB -0.997 30.758 31.823 -0.113 0.000 0.646 128 V HN 0.455 nan 8.190 nan 0.000 0.447 129 A N -0.363 122.355 122.820 -0.170 0.000 1.908 129 A HA -0.308 4.013 4.320 0.002 0.000 0.218 129 A C 2.366 179.787 177.584 -0.271 0.000 1.181 129 A CA 2.375 54.287 52.037 -0.207 0.000 0.627 129 A CB -0.557 18.377 19.000 -0.110 0.000 0.818 129 A HN 0.538 nan 8.150 nan 0.000 0.445 130 K N -0.595 119.563 120.400 -0.403 0.000 2.057 130 K HA -0.160 4.161 4.320 0.002 0.000 0.207 130 K C 1.948 178.397 176.600 -0.253 0.000 1.049 130 K CA 1.604 57.550 56.287 -0.569 0.000 0.931 130 K CB -0.295 31.793 32.500 -0.687 0.000 0.714 130 K HN 0.418 nan 8.250 nan 0.000 0.440 131 L N 1.333 122.445 121.223 -0.186 0.000 2.046 131 L HA -0.117 4.224 4.340 0.002 0.000 0.208 131 L C 1.774 178.587 176.870 -0.095 0.000 1.077 131 L CA 1.558 56.331 54.840 -0.112 0.000 0.747 131 L CB -0.684 41.321 42.059 -0.090 0.000 0.896 131 L HN 0.190 nan 8.230 nan 0.000 0.432 132 L N -0.724 120.415 121.223 -0.139 0.000 1.994 132 L HA -0.205 4.136 4.340 0.002 0.000 0.208 132 L C 2.622 179.400 176.870 -0.154 0.000 1.071 132 L CA 1.663 56.411 54.840 -0.153 0.000 0.745 132 L CB -0.512 41.416 42.059 -0.218 0.000 0.892 132 L HN 0.249 nan 8.230 nan 0.000 0.431 133 I N -0.552 119.905 120.570 -0.189 0.000 2.127 133 I HA -0.327 3.844 4.170 0.002 0.000 0.241 133 I C 2.646 178.787 176.117 0.040 0.000 1.075 133 I CA 1.526 62.709 61.300 -0.195 0.000 1.334 133 I CB -0.368 37.569 38.000 -0.105 0.000 1.040 133 I HN 0.179 nan 8.210 nan 0.000 0.405 134 S N 0.026 115.861 115.700 0.225 0.000 2.370 134 S HA -0.274 4.197 4.470 0.002 0.000 0.226 134 S C 1.711 176.416 174.600 0.176 0.000 1.033 134 S CA 1.906 60.307 58.200 0.336 0.000 1.011 134 S CB -0.494 62.823 63.200 0.194 0.000 0.852 134 S HN 0.518 nan 8.310 nan 0.000 0.457 135 D N 0.334 120.776 120.400 0.070 0.000 2.144 135 D HA -0.099 4.542 4.640 0.002 0.000 0.200 135 D C 1.634 177.948 176.300 0.024 0.000 0.978 135 D CA 0.738 54.759 54.000 0.035 0.000 0.833 135 D CB -0.181 40.620 40.800 0.002 0.000 0.961 135 D HN 0.334 nan 8.370 nan 0.000 0.470 136 F N -0.181 119.662 119.950 -0.179 0.000 2.113 136 F HA -0.053 4.475 4.527 0.002 0.000 0.297 136 F C 1.721 177.409 175.800 -0.186 0.000 1.103 136 F CA 1.382 59.222 58.000 -0.267 0.000 1.248 136 F CB -0.526 38.183 39.000 -0.484 0.000 0.999 136 F HN -0.025 nan 8.300 nan 0.000 0.475 137 F N 0.602 120.548 119.950 -0.006 0.000 2.293 137 F HA -0.141 4.387 4.527 0.002 0.000 0.300 137 F C 2.524 178.249 175.800 -0.124 0.000 1.086 137 F CA 1.051 58.982 58.000 -0.116 0.000 1.375 137 F CB -0.398 38.605 39.000 0.005 0.000 1.045 137 F HN -0.046 nan 8.300 nan 0.000 0.516 138 K N 1.257 121.713 120.400 0.093 0.000 2.025 138 K HA -0.187 4.134 4.320 0.002 0.000 0.207 138 K C 1.767 178.346 176.600 -0.035 0.000 1.049 138 K CA 1.473 57.785 56.287 0.042 0.000 0.933 138 K CB -0.022 32.506 32.500 0.047 0.000 0.714 138 K HN 0.170 nan 8.250 nan 0.000 0.438 139 K N 0.333 120.669 120.400 -0.106 0.000 2.228 139 K HA 0.022 4.344 4.320 0.002 0.000 0.202 139 K C 2.023 178.515 176.600 -0.179 0.000 1.051 139 K CA 0.520 56.729 56.287 -0.130 0.000 0.960 139 K CB 0.095 32.516 32.500 -0.131 0.000 0.743 139 K HN 0.107 nan 8.250 nan 0.000 0.458 140 I N 1.345 121.741 120.570 -0.290 0.000 2.226 140 I HA -0.231 3.940 4.170 0.002 0.000 0.245 140 I C 2.398 178.449 176.117 -0.110 0.000 1.100 140 I CA 1.493 62.635 61.300 -0.264 0.000 1.374 140 I CB -0.772 37.022 38.000 -0.345 0.000 1.057 140 I HN 0.223 nan 8.210 nan 0.000 0.413 141 Q N 1.630 121.394 119.800 -0.060 0.000 2.124 141 Q HA -0.236 4.105 4.340 0.002 0.000 0.202 141 Q C 2.193 178.178 176.000 -0.026 0.000 0.977 141 Q CA 1.943 57.733 55.803 -0.022 0.000 0.850 141 Q CB -0.346 28.395 28.738 0.006 0.000 0.901 141 Q HN 0.501 nan 8.270 nan 0.000 0.429 142 K N -0.407 119.970 120.400 -0.037 0.000 2.057 142 K HA -0.149 4.172 4.320 0.002 0.000 0.206 142 K C 1.607 178.186 176.600 -0.035 0.000 1.050 142 K CA 1.454 57.722 56.287 -0.031 0.000 0.935 142 K CB -0.061 32.419 32.500 -0.034 0.000 0.715 142 K HN 0.112 nan 8.250 nan 0.000 0.439 143 E N 0.848 121.016 120.200 -0.053 0.000 2.152 143 E HA -0.105 4.246 4.350 0.002 0.000 0.192 143 E C 2.123 178.704 176.600 -0.032 0.000 0.983 143 E CA 0.769 57.141 56.400 -0.047 0.000 0.818 143 E CB -0.086 29.573 29.700 -0.067 0.000 0.758 143 E HN 0.445 nan 8.360 nan 0.000 0.467 144 I N 1.376 121.928 120.570 -0.030 0.000 2.127 144 I HA -0.298 3.873 4.170 0.002 0.000 0.241 144 I C 2.573 178.688 176.117 -0.005 0.000 1.075 144 I CA 1.211 62.504 61.300 -0.011 0.000 1.334 144 I CB -0.437 37.561 38.000 -0.003 0.000 1.040 144 I HN 0.007 nan 8.210 nan 0.000 0.405 145 A N 0.743 123.559 122.820 -0.007 0.000 1.884 145 A HA -0.317 4.004 4.320 0.002 0.000 0.219 145 A C 2.297 179.880 177.584 -0.002 0.000 1.197 145 A CA 2.197 54.233 52.037 -0.002 0.000 0.637 145 A CB -0.725 18.273 19.000 -0.003 0.000 0.827 145 A HN 0.336 nan 8.150 nan 0.000 0.450 146 K N -0.003 120.393 120.400 -0.006 0.000 2.032 146 K HA -0.142 4.179 4.320 0.002 0.000 0.218 146 K C 1.230 177.829 176.600 -0.001 0.000 1.054 146 K CA 1.539 57.823 56.287 -0.005 0.000 0.941 146 K CB -0.339 32.155 32.500 -0.010 0.000 0.720 146 K HN 0.499 nan 8.250 nan 0.000 0.449 157 H N 3.959 123.275 119.070 0.411 0.000 2.580 157 H HA 0.154 4.711 4.556 0.002 0.000 0.322 157 H C -1.107 174.527 175.328 0.510 0.000 1.082 157 H CA -0.187 56.049 56.048 0.314 0.000 1.383 157 H CB 0.913 30.761 29.762 0.144 0.000 1.450 157 H HN 0.720 nan 8.280 nan 0.000 0.505 158 H N 3.974 122.951 119.070 -0.155 0.000 2.744 158 H HA 0.194 4.751 4.556 0.002 0.000 0.339 158 H C -1.541 173.649 175.328 -0.230 0.000 1.004 158 H CA -0.745 55.246 56.048 -0.096 0.000 1.257 158 H CB 0.573 30.412 29.762 0.128 0.000 1.552 158 H HN 0.724 nan 8.280 nan 0.000 0.522 159 H N 3.500 122.048 119.070 -0.869 0.000 2.469 159 H HA 0.324 4.881 4.556 0.002 0.000 0.342 159 H C -0.758 174.257 175.328 -0.523 0.000 1.115 159 H CA -0.583 55.157 56.048 -0.512 0.000 1.204 159 H CB 0.554 30.146 29.762 -0.284 0.000 1.492 159 H HN 0.836 nan 8.280 nan 0.000 0.499 160 H N 0.000 118.557 119.070 -0.856 0.000 2.539 160 H HA 0.000 4.557 4.556 0.002 0.000 0.296 160 H CA 0.000 55.719 56.048 -0.548 0.000 1.023 160 H CB 0.000 29.684 29.762 -0.130 0.000 1.292 160 H HN 0.000 nan 8.280 nan 0.000 0.496