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 2otj_1_H DATA FIRST_RESID 1 DATA SEQUENCE KPASMYRDID KPAYTRREYI TGIPGSKIAQ HKMGRKQKDA DDYPVQISLI DATA SEQUENCE VEETVQLRHG SLEASRLSAN RHLIKELGEE GDYKMTLRKF PHQVLRENKX DATA SEQUENCE XXXXXXXXXX DGMRAAFGKI VGTAARVQAG EQLFTAYCNV EDAEHVKEAF DATA SEQUENCE RRAYNKITPS CRIDSSPAGN A 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.662 176.600 0.104 0.000 0.988 1 K CA 0.000 56.344 56.287 0.095 0.000 0.838 1 K CB 0.000 32.596 32.500 0.160 0.000 1.064 2 P HA 0.238 nan 4.420 nan 0.000 0.272 2 P C 0.495 177.854 177.300 0.099 0.000 1.223 2 P CA -0.351 62.786 63.100 0.061 0.000 0.784 2 P CB 0.695 32.408 31.700 0.022 0.000 0.923 3 A N 1.464 124.337 122.820 0.088 0.000 2.066 3 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 3 A C 2.070 179.696 177.584 0.071 0.000 1.157 3 A CA 1.430 53.537 52.037 0.116 0.000 0.670 3 A CB -1.355 17.695 19.000 0.084 0.000 0.804 3 A HN 0.631 nan 8.150 nan 0.000 0.453 4 S N 0.085 115.796 115.700 0.019 0.000 2.420 4 S HA -0.234 4.236 4.470 -0.000 0.000 0.237 4 S C 1.800 176.348 174.600 -0.086 0.000 1.023 4 S CA 1.818 60.004 58.200 -0.022 0.000 0.991 4 S CB -0.688 62.495 63.200 -0.029 0.000 0.792 4 S HN 0.568 nan 8.310 nan 0.000 0.488 5 M N -0.686 118.818 119.600 -0.160 0.000 2.492 5 M HA 0.127 4.607 4.480 -0.000 0.000 0.262 5 M C 0.907 176.802 176.300 -0.675 0.000 1.090 5 M CA 1.211 56.239 55.300 -0.454 0.000 1.110 5 M CB -0.165 32.045 32.600 -0.651 0.000 1.407 5 M HN 0.415 nan 8.290 nan 0.000 0.470 6 Y N -1.501 118.799 120.300 0.000 0.000 2.476 6 Y HA 0.179 4.729 4.550 -0.000 0.000 0.261 6 Y C 2.110 178.015 175.900 0.008 0.000 1.077 6 Y CA -0.609 57.493 58.100 0.003 0.000 1.240 6 Y CB 0.075 38.541 38.460 0.011 0.000 1.317 6 Y HN 0.082 nan 8.280 nan 0.000 0.540 7 R N 1.095 121.673 120.500 0.129 0.000 2.105 7 R HA -0.086 4.254 4.340 -0.000 0.000 0.239 7 R C -0.647 175.688 176.300 0.057 0.000 1.135 7 R CA 1.597 57.747 56.100 0.083 0.000 0.967 7 R CB -0.959 29.374 30.300 0.054 0.000 0.861 7 R HN 0.206 nan 8.270 nan 0.000 0.442 8 D N 0.827 121.250 120.400 0.039 0.000 2.329 8 D HA 0.252 4.892 4.640 -0.000 0.000 0.246 8 D C -0.354 175.968 176.300 0.037 0.000 1.111 8 D CA -0.269 53.746 54.000 0.026 0.000 0.941 8 D CB 1.217 42.021 40.800 0.007 0.000 1.169 8 D HN 0.086 nan 8.370 nan 0.000 0.441 9 I N 1.958 122.546 120.570 0.031 0.000 2.316 9 I HA 0.131 4.301 4.170 -0.000 0.000 0.286 9 I C -0.350 175.782 176.117 0.024 0.000 1.107 9 I CA -0.212 61.109 61.300 0.036 0.000 1.219 9 I CB 0.181 38.202 38.000 0.035 0.000 1.455 9 I HN 0.395 nan 8.210 nan 0.000 0.498 10 D N 4.099 124.511 120.400 0.021 0.000 2.673 10 D HA 0.226 4.866 4.640 -0.000 0.000 0.278 10 D C -0.092 176.212 176.300 0.006 0.000 1.393 10 D CA -0.336 53.669 54.000 0.008 0.000 0.805 10 D CB 0.434 41.231 40.800 -0.005 0.000 1.110 10 D HN 0.231 nan 8.370 nan 0.000 0.476 11 K N 0.176 120.587 120.400 0.018 0.000 2.536 11 K HA 0.522 4.842 4.320 -0.000 0.000 0.269 11 K C -2.883 173.738 176.600 0.036 0.000 0.965 11 K CA -1.695 54.601 56.287 0.014 0.000 0.860 11 K CB 1.813 34.313 32.500 0.001 0.000 1.423 11 K HN -0.173 nan 8.250 nan 0.000 0.438 12 P HA 0.060 nan 4.420 nan 0.000 0.271 12 P C -1.104 176.262 177.300 0.111 0.000 1.233 12 P CA -0.367 62.773 63.100 0.067 0.000 0.789 12 P CB 0.403 32.144 31.700 0.069 0.000 0.951 13 A N 1.677 124.566 122.820 0.113 0.000 2.492 13 A HA 0.128 4.448 4.320 -0.000 0.000 0.254 13 A C -0.856 176.864 177.584 0.226 0.000 1.091 13 A CA 0.301 52.421 52.037 0.138 0.000 0.768 13 A CB -0.840 18.214 19.000 0.091 0.000 1.028 13 A HN 0.540 nan 8.150 nan 0.000 0.498 14 Y N 3.380 123.720 120.300 0.067 0.000 2.837 14 Y HA 0.371 4.921 4.550 -0.000 0.000 0.356 14 Y C 1.180 177.128 175.900 0.080 0.000 1.035 14 Y CA -0.192 57.958 58.100 0.084 0.000 1.165 14 Y CB 0.943 39.456 38.460 0.087 0.000 1.147 14 Y HN 0.734 nan 8.280 nan 0.000 0.628 15 T N -1.219 113.323 114.554 -0.020 0.000 2.975 15 T HA 0.234 4.584 4.350 -0.000 0.000 0.261 15 T C 0.497 175.145 174.700 -0.086 0.000 0.984 15 T CA -0.298 61.771 62.100 -0.052 0.000 0.911 15 T CB 0.052 68.927 68.868 0.012 0.000 1.127 15 T HN 0.181 nan 8.240 nan 0.000 0.514 16 R N 2.851 123.313 120.500 -0.064 0.000 2.630 16 R HA 0.228 4.568 4.340 -0.000 0.000 0.286 16 R C 1.025 177.270 176.300 -0.091 0.000 1.391 16 R CA -0.088 56.006 56.100 -0.010 0.000 1.027 16 R CB -0.600 29.834 30.300 0.224 0.000 1.099 16 R HN 0.526 nan 8.270 nan 0.000 0.525 17 R N 1.498 121.924 120.500 -0.123 0.000 2.293 17 R HA -0.116 4.224 4.340 -0.000 0.000 0.219 17 R C 1.274 177.466 176.300 -0.180 0.000 1.091 17 R CA 1.008 57.029 56.100 -0.131 0.000 1.004 17 R CB 0.243 30.487 30.300 -0.094 0.000 0.865 17 R HN 0.572 nan 8.270 nan 0.000 0.469 18 E N -0.297 119.708 120.200 -0.324 0.000 2.481 18 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 18 E C 0.470 176.708 176.600 -0.604 0.000 1.047 18 E CA 0.956 57.052 56.400 -0.507 0.000 0.867 18 E CB 0.071 29.356 29.700 -0.692 0.000 0.858 18 E HN 0.534 nan 8.360 nan 0.000 0.513 19 Y N 0.177 120.455 120.300 -0.037 0.000 2.499 19 Y HA 0.414 4.964 4.550 -0.000 0.000 0.253 19 Y C 0.829 176.721 175.900 -0.012 0.000 1.105 19 Y CA -0.527 57.563 58.100 -0.017 0.000 1.240 19 Y CB 1.060 39.518 38.460 -0.004 0.000 1.289 19 Y HN -0.150 nan 8.280 nan 0.000 0.534 20 I N 1.365 121.958 120.570 0.038 0.000 2.433 20 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 20 I C -0.290 175.824 176.117 -0.005 0.000 1.001 20 I CA -0.686 60.614 61.300 -0.000 0.000 1.119 20 I CB 2.026 39.912 38.000 -0.190 0.000 1.289 20 I HN -0.016 nan 8.210 nan 0.000 0.438 21 T N 0.807 115.383 114.554 0.036 0.000 2.893 21 T HA 0.672 5.022 4.350 -0.000 0.000 0.291 21 T C 0.435 175.154 174.700 0.031 0.000 1.028 21 T CA -0.145 61.969 62.100 0.023 0.000 0.995 21 T CB 1.877 70.762 68.868 0.029 0.000 1.051 21 T HN 1.083 nan 8.240 nan 0.000 0.470 22 G N 1.860 110.669 108.800 0.016 0.000 2.149 22 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.235 22 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.235 22 G C -0.014 174.891 174.900 0.009 0.000 1.018 22 G CA -0.132 44.979 45.100 0.018 0.000 0.728 22 G HN 1.041 nan 8.290 nan 0.000 0.508 23 I N 1.395 121.960 120.570 -0.007 0.000 2.436 23 I HA 0.221 4.391 4.170 -0.000 0.000 0.289 23 I C -1.296 174.805 176.117 -0.027 0.000 1.083 23 I CA -1.751 59.533 61.300 -0.027 0.000 1.372 23 I CB 0.469 38.441 38.000 -0.045 0.000 1.408 23 I HN -0.067 nan 8.210 nan 0.000 0.516 24 P HA 0.064 nan 4.420 nan 0.000 0.267 24 P C 0.399 177.691 177.300 -0.014 0.000 1.200 24 P CA -0.141 62.952 63.100 -0.012 0.000 0.772 24 P CB 0.486 32.182 31.700 -0.007 0.000 0.855 25 G N 1.192 110.013 108.800 0.035 0.000 2.664 25 G HA2 0.234 4.194 3.960 -0.000 0.000 0.242 25 G HA3 0.234 4.194 3.960 -0.000 0.000 0.242 25 G C -0.185 174.790 174.900 0.125 0.000 1.225 25 G CA -0.319 44.814 45.100 0.055 0.000 0.849 25 G HN 0.513 nan 8.290 nan 0.000 0.581 26 S N -0.753 115.030 115.700 0.139 0.000 2.499 26 S HA 0.184 4.654 4.470 -0.000 0.000 0.275 26 S C 1.315 176.042 174.600 0.211 0.000 1.257 26 S CA -0.582 57.778 58.200 0.265 0.000 1.050 26 S CB 0.773 64.063 63.200 0.150 0.000 0.937 26 S HN 0.536 nan 8.310 nan 0.000 0.490 27 K N 3.654 124.160 120.400 0.177 0.000 2.439 27 K HA 0.123 4.443 4.320 -0.000 0.000 0.197 27 K C 0.115 176.679 176.600 -0.059 0.000 1.041 27 K CA 0.481 56.725 56.287 -0.071 0.000 0.970 27 K CB -0.168 32.139 32.500 -0.321 0.000 0.773 27 K HN 0.663 nan 8.250 nan 0.000 0.479 28 I N 1.297 121.847 120.570 -0.033 0.000 2.581 28 I HA -0.100 4.070 4.170 -0.000 0.000 0.285 28 I C 1.305 177.385 176.117 -0.061 0.000 1.129 28 I CA -0.262 60.978 61.300 -0.101 0.000 1.397 28 I CB 1.206 39.082 38.000 -0.206 0.000 1.399 28 I HN 0.105 nan 8.210 nan 0.000 0.537 29 A N 6.101 128.884 122.820 -0.063 0.000 1.935 29 A HA 0.077 4.397 4.320 -0.000 0.000 0.214 29 A C 0.780 178.362 177.584 -0.003 0.000 1.178 29 A CA 0.888 52.914 52.037 -0.018 0.000 0.640 29 A CB 0.126 19.118 19.000 -0.013 0.000 0.825 29 A HN 0.785 nan 8.150 nan 0.000 0.447 30 Q N -2.820 116.951 119.800 -0.049 0.000 2.379 30 Q HA 0.511 4.851 4.340 -0.000 0.000 0.278 30 Q C -0.796 175.137 176.000 -0.112 0.000 1.068 30 Q CA -0.476 55.324 55.803 -0.006 0.000 0.816 30 Q CB 1.710 30.464 28.738 0.027 0.000 1.387 30 Q HN 0.507 nan 8.270 nan 0.000 0.413 31 H N -0.257 118.812 119.070 -0.001 0.000 2.855 31 H HA 0.268 4.824 4.556 -0.000 0.000 0.259 31 H C -0.560 174.802 175.328 0.057 0.000 0.972 31 H CA 0.292 56.313 56.048 -0.045 0.000 1.213 31 H CB 1.000 30.687 29.762 -0.125 0.000 1.451 31 H HN 0.127 nan 8.280 nan 0.000 0.484 32 K N 1.208 121.718 120.400 0.185 0.000 2.535 32 K HA 0.394 4.714 4.320 -0.000 0.000 0.253 32 K C -1.123 175.547 176.600 0.115 0.000 0.953 32 K CA -0.252 56.130 56.287 0.159 0.000 0.863 32 K CB 2.314 34.904 32.500 0.149 0.000 1.111 32 K HN 0.003 nan 8.250 nan 0.000 0.431 33 M N 0.462 120.136 119.600 0.125 0.000 2.849 33 M HA 0.540 5.020 4.480 -0.000 0.000 0.299 33 M C 0.926 177.232 176.300 0.009 0.000 1.223 33 M CA -0.048 55.311 55.300 0.097 0.000 0.856 33 M CB 1.612 34.309 32.600 0.161 0.000 1.680 33 M HN 0.819 nan 8.290 nan 0.000 0.506 34 G N 0.717 109.452 108.800 -0.109 0.000 2.509 34 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.256 34 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.256 34 G C -0.516 174.192 174.900 -0.319 0.000 1.152 34 G CA -0.484 44.269 45.100 -0.578 0.000 0.951 34 G HN 0.670 nan 8.290 nan 0.000 0.559 35 R N 1.561 121.889 120.500 -0.287 0.000 2.522 35 R HA 0.296 4.636 4.340 -0.000 0.000 0.290 35 R C 1.392 177.667 176.300 -0.042 0.000 1.216 35 R CA 0.239 56.270 56.100 -0.114 0.000 1.250 35 R CB 0.567 30.832 30.300 -0.059 0.000 1.143 35 R HN 0.693 nan 8.270 nan 0.000 0.553 36 K N 0.511 120.895 120.400 -0.026 0.000 2.555 36 K HA -0.108 4.212 4.320 -0.000 0.000 0.193 36 K C 0.884 177.490 176.600 0.009 0.000 1.032 36 K CA 0.939 57.229 56.287 0.005 0.000 1.004 36 K CB 0.313 32.827 32.500 0.022 0.000 0.804 36 K HN 0.415 nan 8.250 nan 0.000 0.496 37 Q N 0.979 120.781 119.800 0.004 0.000 2.204 37 Q HA 0.055 4.395 4.340 -0.000 0.000 0.198 37 Q C 0.446 176.450 176.000 0.006 0.000 0.946 37 Q CA 0.429 56.234 55.803 0.004 0.000 0.859 37 Q CB 0.276 29.013 28.738 -0.001 0.000 0.946 37 Q HN 0.234 nan 8.270 nan 0.000 0.474 38 K N 1.281 121.691 120.400 0.017 0.000 2.168 38 K HA 0.037 4.357 4.320 -0.000 0.000 0.258 38 K C -0.612 176.011 176.600 0.039 0.000 1.010 38 K CA -0.216 56.088 56.287 0.028 0.000 0.929 38 K CB 0.694 33.231 32.500 0.061 0.000 0.998 38 K HN -0.074 nan 8.250 nan 0.000 0.479 39 D N 0.887 121.302 120.400 0.025 0.000 2.277 39 D HA 0.133 4.773 4.640 -0.000 0.000 0.250 39 D C 0.584 176.892 176.300 0.013 0.000 1.032 39 D CA -0.113 53.884 54.000 -0.005 0.000 0.947 39 D CB 1.770 42.556 40.800 -0.023 0.000 1.159 39 D HN 0.665 nan 8.370 nan 0.000 0.460 40 A N 1.249 123.964 122.820 -0.175 0.000 1.969 40 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 40 A C 1.415 178.934 177.584 -0.109 0.000 1.169 40 A CA 1.238 52.989 52.037 -0.476 0.000 0.635 40 A CB -0.126 18.270 19.000 -1.007 0.000 0.810 40 A HN 0.496 nan 8.150 nan 0.000 0.445 41 D N 0.573 120.948 120.400 -0.042 0.000 2.310 41 D HA -0.097 4.543 4.640 -0.000 0.000 0.212 41 D C 0.218 176.542 176.300 0.039 0.000 0.965 41 D CA 0.956 54.969 54.000 0.023 0.000 0.879 41 D CB -0.335 40.467 40.800 0.003 0.000 0.921 41 D HN 0.379 nan 8.370 nan 0.000 0.510 42 D N -0.335 120.073 120.400 0.013 0.000 2.338 42 D HA -0.035 4.605 4.640 -0.000 0.000 0.239 42 D C -0.210 175.920 176.300 -0.284 0.000 1.095 42 D CA 0.340 54.261 54.000 -0.132 0.000 0.888 42 D CB -0.273 40.400 40.800 -0.211 0.000 0.899 42 D HN 0.305 nan 8.370 nan 0.000 0.525 43 Y N -0.767 119.551 120.300 0.029 0.000 2.409 43 Y HA 0.302 4.852 4.550 -0.000 0.000 0.343 43 Y C -1.481 174.471 175.900 0.088 0.000 0.973 43 Y CA -2.084 56.063 58.100 0.078 0.000 1.064 43 Y CB 1.925 40.474 38.460 0.149 0.000 1.207 43 Y HN -0.221 nan 8.280 nan 0.000 0.452 44 P HA -0.014 nan 4.420 nan 0.000 0.219 44 P C -0.553 176.840 177.300 0.155 0.000 1.154 44 P CA 0.837 64.023 63.100 0.144 0.000 0.826 44 P CB 0.537 32.296 31.700 0.098 0.000 0.795 45 V N 0.881 120.908 119.914 0.189 0.000 2.459 45 V HA 0.377 4.497 4.120 -0.000 0.000 0.295 45 V C -0.225 175.953 176.094 0.140 0.000 1.029 45 V CA -0.528 61.852 62.300 0.133 0.000 0.874 45 V CB 1.667 33.541 31.823 0.084 0.000 0.985 45 V HN -0.018 nan 8.190 nan 0.000 0.438 46 Q N 5.068 124.922 119.800 0.091 0.000 2.337 46 Q HA 0.556 4.896 4.340 -0.000 0.000 0.264 46 Q C -1.748 174.229 176.000 -0.039 0.000 1.007 46 Q CA -0.398 55.408 55.803 0.005 0.000 0.727 46 Q CB 1.591 30.404 28.738 0.125 0.000 1.256 46 Q HN 0.781 nan 8.270 nan 0.000 0.467 47 I N 2.330 122.853 120.570 -0.079 0.000 2.404 47 I HA 0.381 4.551 4.170 -0.000 0.000 0.293 47 I C -0.236 176.010 176.117 0.216 0.000 0.992 47 I CA -0.539 60.789 61.300 0.047 0.000 1.149 47 I CB 2.082 40.090 38.000 0.013 0.000 1.315 47 I HN 0.485 nan 8.210 nan 0.000 0.446 48 S N 6.058 121.889 115.700 0.217 0.000 2.638 48 S HA 0.613 5.083 4.470 -0.000 0.000 0.298 48 S C -0.709 173.923 174.600 0.053 0.000 1.111 48 S CA -0.621 57.671 58.200 0.154 0.000 1.027 48 S CB 2.181 65.412 63.200 0.051 0.000 1.064 48 S HN 0.412 nan 8.310 nan 0.000 0.525 49 L N 2.845 123.910 121.223 -0.262 0.000 2.294 49 L HA 0.583 4.923 4.340 -0.000 0.000 0.283 49 L C -1.272 175.520 176.870 -0.129 0.000 1.015 49 L CA -0.264 54.361 54.840 -0.359 0.000 0.831 49 L CB 0.102 41.693 42.059 -0.780 0.000 1.217 49 L HN 0.600 nan 8.230 nan 0.000 0.420 50 I N 5.385 125.923 120.570 -0.052 0.000 2.359 50 I HA 0.315 4.485 4.170 -0.000 0.000 0.294 50 I C -0.301 175.801 176.117 -0.024 0.000 0.987 50 I CA -1.018 60.265 61.300 -0.029 0.000 1.225 50 I CB 1.796 39.791 38.000 -0.008 0.000 1.366 50 I HN 0.207 nan 8.210 nan 0.000 0.466 51 V N 6.641 126.540 119.914 -0.025 0.000 2.408 51 V HA 0.062 4.182 4.120 -0.000 0.000 0.267 51 V C 1.156 177.237 176.094 -0.021 0.000 1.047 51 V CA -0.011 62.275 62.300 -0.022 0.000 0.937 51 V CB 0.847 32.658 31.823 -0.020 0.000 0.999 51 V HN 0.794 nan 8.190 nan 0.000 0.472 52 E N 3.094 123.276 120.200 -0.030 0.000 2.427 52 E HA 0.010 4.360 4.350 -0.000 0.000 0.196 52 E C 0.175 176.762 176.600 -0.021 0.000 1.028 52 E CA 0.522 56.905 56.400 -0.029 0.000 0.864 52 E CB 0.424 30.098 29.700 -0.043 0.000 0.813 52 E HN 0.731 nan 8.360 nan 0.000 0.514 53 E N 0.334 120.524 120.200 -0.018 0.000 2.317 53 E HA 0.228 4.578 4.350 -0.000 0.000 0.270 53 E C -1.044 175.554 176.600 -0.004 0.000 0.885 53 E CA -0.447 55.947 56.400 -0.011 0.000 0.760 53 E CB 2.106 31.799 29.700 -0.012 0.000 1.227 53 E HN -0.169 nan 8.360 nan 0.000 0.434 54 T N 1.927 116.482 114.554 0.001 0.000 2.799 54 T HA 0.304 4.654 4.350 -0.000 0.000 0.296 54 T C 0.135 174.841 174.700 0.011 0.000 0.947 54 T CA -0.243 61.861 62.100 0.007 0.000 1.141 54 T CB -0.003 68.871 68.868 0.010 0.000 0.891 54 T HN 0.351 nan 8.240 nan 0.000 0.533 55 V N 1.529 121.452 119.914 0.016 0.000 3.112 55 V HA 0.637 4.757 4.120 -0.000 0.000 0.310 55 V C -1.510 174.604 176.094 0.033 0.000 1.364 55 V CA -1.319 60.995 62.300 0.024 0.000 1.058 55 V CB 2.216 34.052 31.823 0.021 0.000 1.079 55 V HN 0.625 nan 8.190 nan 0.000 0.463 56 Q N 0.972 120.799 119.800 0.045 0.000 2.325 56 Q HA 0.698 5.038 4.340 -0.000 0.000 0.270 56 Q C -1.637 174.394 176.000 0.053 0.000 1.020 56 Q CA -0.453 55.383 55.803 0.055 0.000 0.785 56 Q CB 2.411 31.197 28.738 0.080 0.000 1.259 56 Q HN 0.665 nan 8.270 nan 0.000 0.452 57 L N 3.090 124.335 121.223 0.037 0.000 2.319 57 L HA 0.524 4.864 4.340 -0.000 0.000 0.281 57 L C 0.147 177.038 176.870 0.035 0.000 1.005 57 L CA -0.726 54.133 54.840 0.033 0.000 0.828 57 L CB 1.251 43.317 42.059 0.010 0.000 1.227 57 L HN 0.383 nan 8.230 nan 0.000 0.415 58 R N 1.374 121.905 120.500 0.052 0.000 2.738 58 R HA 0.043 4.383 4.340 -0.000 0.000 0.268 58 R C 1.254 177.636 176.300 0.136 0.000 1.062 58 R CA -0.520 55.630 56.100 0.083 0.000 1.158 58 R CB 0.489 30.844 30.300 0.091 0.000 1.046 58 R HN 0.636 nan 8.270 nan 0.000 0.493 59 H N 1.025 120.062 119.070 -0.055 0.000 2.457 59 H HA -0.072 4.484 4.556 -0.000 0.000 0.297 59 H C 1.602 176.902 175.328 -0.047 0.000 1.092 59 H CA 1.617 57.631 56.048 -0.057 0.000 1.309 59 H CB -0.726 29.005 29.762 -0.052 0.000 1.382 59 H HN 0.788 nan 8.280 nan 0.000 0.535 60 G N 0.233 108.904 108.800 -0.215 0.000 2.402 60 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 60 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 60 G C 1.878 176.721 174.900 -0.095 0.000 1.162 60 G CA 0.961 45.909 45.100 -0.253 0.000 0.777 60 G HN 0.513 nan 8.290 nan 0.000 0.539 61 S N 0.170 115.855 115.700 -0.024 0.000 2.387 61 S HA 0.012 4.482 4.470 -0.000 0.000 0.226 61 S C 2.219 176.826 174.600 0.010 0.000 1.026 61 S CA 0.344 58.546 58.200 0.004 0.000 0.972 61 S CB -0.134 63.083 63.200 0.028 0.000 0.814 61 S HN 0.129 nan 8.310 nan 0.000 0.477 62 L N 1.890 123.111 121.223 -0.004 0.000 2.017 62 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 62 L C 2.506 179.371 176.870 -0.008 0.000 1.073 62 L CA 1.743 56.574 54.840 -0.016 0.000 0.745 62 L CB -1.213 40.806 42.059 -0.067 0.000 0.894 62 L HN 0.240 nan 8.230 nan 0.000 0.432 63 E N -0.237 119.931 120.200 -0.054 0.000 2.051 63 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 63 E C 2.165 178.749 176.600 -0.027 0.000 0.991 63 E CA 1.562 57.926 56.400 -0.061 0.000 0.799 63 E CB -0.241 29.397 29.700 -0.104 0.000 0.748 63 E HN 0.351 nan 8.360 nan 0.000 0.449 64 A N 0.411 123.215 122.820 -0.027 0.000 1.865 64 A HA -0.217 4.102 4.320 -0.000 0.000 0.217 64 A C 2.484 180.068 177.584 0.001 0.000 1.191 64 A CA 2.847 54.874 52.037 -0.017 0.000 0.623 64 A CB -1.256 17.734 19.000 -0.017 0.000 0.826 64 A HN 0.468 nan 8.150 nan 0.000 0.444 65 S N -0.574 115.149 115.700 0.038 0.000 2.383 65 S HA -0.186 4.284 4.470 -0.000 0.000 0.227 65 S C 2.117 176.726 174.600 0.016 0.000 1.026 65 S CA 1.247 59.478 58.200 0.052 0.000 0.981 65 S CB -0.482 62.810 63.200 0.153 0.000 0.818 65 S HN 0.563 nan 8.310 nan 0.000 0.472 66 R N 0.492 121.071 120.500 0.133 0.000 2.062 66 R HA -0.005 4.335 4.340 -0.000 0.000 0.231 66 R C 2.403 178.688 176.300 -0.025 0.000 1.136 66 R CA 1.507 57.672 56.100 0.109 0.000 0.948 66 R CB -0.793 29.637 30.300 0.217 0.000 0.845 66 R HN 0.480 nan 8.270 nan 0.000 0.430 67 L N 1.201 122.418 121.223 -0.010 0.000 1.971 67 L HA -0.216 4.124 4.340 -0.000 0.000 0.215 67 L C 2.480 179.325 176.870 -0.041 0.000 1.072 67 L CA 2.623 57.449 54.840 -0.024 0.000 0.758 67 L CB -0.945 41.099 42.059 -0.024 0.000 0.889 67 L HN 0.337 nan 8.230 nan 0.000 0.433 68 S N -0.972 114.698 115.700 -0.049 0.000 2.440 68 S HA -0.127 4.343 4.470 -0.000 0.000 0.238 68 S C 1.902 176.452 174.600 -0.083 0.000 1.010 68 S CA 1.013 59.176 58.200 -0.061 0.000 0.972 68 S CB -0.644 62.517 63.200 -0.064 0.000 0.774 68 S HN 0.546 nan 8.310 nan 0.000 0.501 69 A N 2.217 124.964 122.820 -0.122 0.000 1.871 69 A HA 0.127 4.447 4.320 -0.000 0.000 0.211 69 A C 2.221 179.735 177.584 -0.116 0.000 1.207 69 A CA 0.907 52.852 52.037 -0.152 0.000 0.620 69 A CB -0.965 17.865 19.000 -0.282 0.000 0.860 69 A HN 0.631 nan 8.150 nan 0.000 0.450 70 N N -0.387 118.252 118.700 -0.102 0.000 2.244 70 N HA -0.151 4.589 4.740 -0.000 0.000 0.183 70 N C 1.954 177.429 175.510 -0.058 0.000 1.016 70 N CA 0.856 53.869 53.050 -0.061 0.000 0.866 70 N CB -0.158 38.339 38.487 0.017 0.000 0.980 70 N HN 0.448 nan 8.380 nan 0.000 0.430 71 R N -0.432 120.044 120.500 -0.040 0.000 2.152 71 R HA -0.166 4.174 4.340 -0.000 0.000 0.232 71 R C 1.972 178.244 176.300 -0.047 0.000 1.117 71 R CA 1.284 57.364 56.100 -0.034 0.000 0.981 71 R CB -0.188 30.098 30.300 -0.022 0.000 0.870 71 R HN 0.370 nan 8.270 nan 0.000 0.451 72 H N 0.101 119.082 119.070 -0.148 0.000 2.343 72 H HA 0.046 4.602 4.556 -0.000 0.000 0.303 72 H C 1.935 177.122 175.328 -0.236 0.000 1.068 72 H CA 1.397 57.340 56.048 -0.174 0.000 1.359 72 H CB -0.121 29.536 29.762 -0.174 0.000 1.402 72 H HN 0.076 nan 8.280 nan 0.000 0.515 73 L N -0.089 120.960 121.223 -0.289 0.000 2.127 73 L HA -0.177 4.163 4.340 -0.000 0.000 0.211 73 L C 2.313 178.920 176.870 -0.439 0.000 1.089 73 L CA 1.213 55.739 54.840 -0.523 0.000 0.757 73 L CB -0.341 41.218 42.059 -0.832 0.000 0.899 73 L HN 0.388 nan 8.230 nan 0.000 0.434 74 I N -0.229 120.196 120.570 -0.241 0.000 2.286 74 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 74 I C 2.679 178.705 176.117 -0.152 0.000 1.104 74 I CA 1.158 62.398 61.300 -0.101 0.000 1.397 74 I CB -0.140 37.846 38.000 -0.023 0.000 1.072 74 I HN 0.236 nan 8.210 nan 0.000 0.417 75 K N 0.676 120.944 120.400 -0.221 0.000 2.097 75 K HA -0.172 4.148 4.320 -0.000 0.000 0.205 75 K C 1.812 178.222 176.600 -0.317 0.000 1.050 75 K CA 1.284 57.431 56.287 -0.233 0.000 0.938 75 K CB 0.188 32.552 32.500 -0.227 0.000 0.718 75 K HN 0.176 nan 8.250 nan 0.000 0.442 76 E N 0.146 120.049 120.200 -0.495 0.000 2.276 76 E HA 0.011 4.361 4.350 -0.000 0.000 0.193 76 E C 1.454 177.817 176.600 -0.395 0.000 0.983 76 E CA 0.603 56.643 56.400 -0.599 0.000 0.861 76 E CB 0.459 29.505 29.700 -1.091 0.000 0.817 76 E HN 0.370 nan 8.360 nan 0.000 0.485 77 L N -0.438 120.625 121.223 -0.266 0.000 2.906 77 L HA 0.361 4.701 4.340 -0.000 0.000 0.255 77 L C 0.727 177.599 176.870 0.004 0.000 1.166 77 L CA -0.049 54.739 54.840 -0.086 0.000 0.977 77 L CB 0.363 42.411 42.059 -0.017 0.000 1.313 77 L HN 0.003 nan 8.230 nan 0.000 0.549 78 G N 1.140 109.919 108.800 -0.036 0.000 2.787 78 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.685 78 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.685 78 G C 0.250 175.185 174.900 0.059 0.000 1.437 78 G CA -0.227 44.875 45.100 0.004 0.000 0.872 78 G HN 0.361 nan 8.290 nan 0.000 0.566 79 E N 0.364 120.588 120.200 0.040 0.000 2.333 79 E HA -0.027 4.323 4.350 -0.000 0.000 0.198 79 E C 1.380 178.017 176.600 0.060 0.000 1.007 79 E CA 1.500 57.932 56.400 0.053 0.000 0.845 79 E CB 0.100 29.815 29.700 0.024 0.000 0.766 79 E HN 0.621 nan 8.360 nan 0.000 0.507 80 E N -0.148 120.086 120.200 0.056 0.000 3.105 80 E HA 0.170 4.520 4.350 -0.000 0.000 0.198 80 E C -0.019 176.611 176.600 0.049 0.000 0.976 80 E CA -0.411 56.005 56.400 0.028 0.000 1.219 80 E CB 1.269 30.976 29.700 0.012 0.000 1.081 80 E HN 0.118 nan 8.360 nan 0.000 0.464 81 G N 0.547 109.430 108.800 0.139 0.000 2.664 81 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.242 81 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.242 81 G C -0.158 174.850 174.900 0.180 0.000 1.225 81 G CA -0.332 44.892 45.100 0.207 0.000 0.849 81 G HN 0.096 nan 8.290 nan 0.000 0.581 82 D N 0.144 120.675 120.400 0.219 0.000 2.608 82 D HA 0.353 4.993 4.640 -0.000 0.000 0.224 82 D C -0.414 176.148 176.300 0.436 0.000 1.123 82 D CA 0.110 54.260 54.000 0.250 0.000 1.030 82 D CB -0.555 40.359 40.800 0.190 0.000 1.093 82 D HN 0.388 nan 8.370 nan 0.000 0.497 83 Y N -1.434 118.982 120.300 0.194 0.000 2.670 83 Y HA 0.556 5.106 4.550 -0.000 0.000 0.334 83 Y C -1.732 174.135 175.900 -0.055 0.000 1.185 83 Y CA -1.470 56.623 58.100 -0.012 0.000 1.053 83 Y CB 1.108 39.549 38.460 -0.033 0.000 1.298 83 Y HN -0.034 nan 8.280 nan 0.000 0.459 84 K N 2.580 122.895 120.400 -0.142 0.000 2.616 84 K HA 0.484 4.804 4.320 -0.000 0.000 0.255 84 K C -2.033 174.702 176.600 0.223 0.000 0.995 84 K CA -0.747 55.498 56.287 -0.070 0.000 0.860 84 K CB 2.047 34.499 32.500 -0.080 0.000 1.264 84 K HN 0.964 nan 8.250 nan 0.000 0.451 85 M N 2.080 121.849 119.600 0.282 0.000 2.478 85 M HA 0.435 4.915 4.480 -0.000 0.000 0.327 85 M C -1.166 175.311 176.300 0.294 0.000 1.187 85 M CA 0.015 55.486 55.300 0.286 0.000 1.022 85 M CB 2.226 34.991 32.600 0.275 0.000 1.629 85 M HN 0.794 nan 8.290 nan 0.000 0.461 86 T N 3.842 118.595 114.554 0.332 0.000 2.916 86 T HA 0.494 4.844 4.350 -0.000 0.000 0.298 86 T C -1.521 173.361 174.700 0.302 0.000 1.031 86 T CA -0.619 61.663 62.100 0.303 0.000 0.993 86 T CB 1.623 70.669 68.868 0.296 0.000 1.045 86 T HN 0.555 nan 8.240 nan 0.000 0.454 87 L N 4.318 125.644 121.223 0.172 0.000 2.313 87 L HA 0.426 4.766 4.340 -0.000 0.000 0.273 87 L C 1.334 178.204 176.870 0.000 0.000 1.028 87 L CA -0.616 54.154 54.840 -0.118 0.000 0.871 87 L CB 0.341 42.269 42.059 -0.218 0.000 1.242 87 L HN 0.650 nan 8.230 nan 0.000 0.434 88 R N 1.521 122.009 120.500 -0.021 0.000 2.328 88 R HA 0.159 4.499 4.340 -0.000 0.000 0.200 88 R C -0.362 176.013 176.300 0.126 0.000 0.983 88 R CA -0.005 56.152 56.100 0.095 0.000 1.062 88 R CB -0.162 30.191 30.300 0.088 0.000 0.956 88 R HN 0.269 nan 8.270 nan 0.000 0.479 89 K N 1.099 121.506 120.400 0.012 0.000 2.259 89 K HA 0.409 4.729 4.320 -0.000 0.000 0.249 89 K C -1.163 175.438 176.600 0.001 0.000 0.942 89 K CA -0.844 55.486 56.287 0.072 0.000 0.816 89 K CB 1.441 33.921 32.500 -0.034 0.000 1.155 89 K HN -0.107 nan 8.250 nan 0.000 0.428 90 F N 2.098 122.002 119.950 -0.078 0.000 2.529 90 F HA 0.296 4.823 4.527 -0.000 0.000 0.320 90 F C -1.743 173.834 175.800 -0.371 0.000 1.118 90 F CA -2.267 55.589 58.000 -0.240 0.000 0.915 90 F CB 1.922 40.623 39.000 -0.499 0.000 1.161 90 F HN 0.252 nan 8.300 nan 0.000 0.445 91 P HA 0.003 nan 4.420 nan 0.000 0.244 91 P C 0.369 177.602 177.300 -0.113 0.000 1.723 91 P CA 0.409 63.457 63.100 -0.086 0.000 1.110 91 P CB -0.187 31.484 31.700 -0.049 0.000 1.972 92 H N -0.120 118.988 119.070 0.064 0.000 2.395 92 H HA -0.040 4.516 4.556 -0.000 0.000 0.299 92 H C 0.993 176.327 175.328 0.010 0.000 1.070 92 H CA 0.831 56.897 56.048 0.030 0.000 1.356 92 H CB -0.034 29.746 29.762 0.029 0.000 1.401 92 H HN 0.345 nan 8.280 nan 0.000 0.524 93 Q N 1.986 121.868 119.800 0.137 0.000 2.262 93 Q HA 0.127 4.467 4.340 -0.000 0.000 0.272 93 Q C -0.806 175.232 176.000 0.063 0.000 1.076 93 Q CA -0.054 55.813 55.803 0.107 0.000 0.905 93 Q CB 0.371 29.172 28.738 0.105 0.000 1.182 93 Q HN -0.033 nan 8.270 nan 0.000 0.390 94 V N 6.552 126.521 119.914 0.092 0.000 2.530 94 V HA 0.244 4.364 4.120 -0.000 0.000 0.282 94 V C 0.148 176.352 176.094 0.184 0.000 1.048 94 V CA -0.317 62.032 62.300 0.081 0.000 0.997 94 V CB 0.630 32.447 31.823 -0.009 0.000 0.987 94 V HN 0.702 nan 8.190 nan 0.000 0.477 95 L N 6.481 127.718 121.223 0.025 0.000 2.334 95 L HA 0.753 5.093 4.340 -0.000 0.000 0.276 95 L C 0.056 176.917 176.870 -0.014 0.000 1.014 95 L CA -0.754 54.064 54.840 -0.038 0.000 0.815 95 L CB 1.599 43.424 42.059 -0.391 0.000 1.268 95 L HN 0.718 nan 8.230 nan 0.000 0.428 96 R N 0.900 121.429 120.500 0.048 0.000 2.854 96 R HA 0.750 5.090 4.340 -0.000 0.000 0.271 96 R C -1.253 175.103 176.300 0.094 0.000 0.994 96 R CA -0.949 55.150 56.100 -0.002 0.000 0.945 96 R CB 2.502 32.685 30.300 -0.194 0.000 1.194 96 R HN 0.602 nan 8.270 nan 0.000 0.476 97 E N 1.306 121.535 120.200 0.048 0.000 2.272 97 E HA 0.154 4.504 4.350 -0.000 0.000 0.269 97 E C -1.204 175.391 176.600 -0.008 0.000 0.877 97 E CA -0.904 55.533 56.400 0.063 0.000 0.755 97 E CB 1.728 31.505 29.700 0.128 0.000 1.192 97 E HN 0.617 nan 8.360 nan 0.000 0.422 98 N N 3.964 122.649 118.700 -0.026 0.000 3.245 98 N HA 0.048 4.788 4.740 -0.000 0.000 0.296 98 N C -0.702 174.807 175.510 -0.002 0.000 1.254 98 N CA -0.177 52.859 53.050 -0.023 0.000 1.190 98 N CB 0.078 38.546 38.487 -0.031 0.000 1.460 98 N HN 0.383 nan 8.380 nan 0.000 0.538 112 G N 1.484 110.291 108.800 0.010 0.000 3.495 112 G HA2 0.186 4.146 3.960 -0.000 0.000 0.178 112 G HA3 0.186 4.146 3.960 -0.000 0.000 0.178 112 G C 0.290 175.194 174.900 0.007 0.000 1.262 112 G CA -0.275 44.829 45.100 0.006 0.000 1.096 112 G HN 0.360 nan 8.290 nan 0.000 0.727 113 M N 1.115 120.718 119.600 0.006 0.000 2.556 113 M HA 0.291 4.771 4.480 -0.000 0.000 0.245 113 M C 1.224 177.533 176.300 0.015 0.000 1.128 113 M CA -0.066 55.238 55.300 0.008 0.000 1.069 113 M CB -0.647 31.955 32.600 0.003 0.000 1.469 113 M HN 0.350 nan 8.290 nan 0.000 0.494 114 R N 1.136 121.646 120.500 0.016 0.000 2.491 114 R HA 0.334 4.674 4.340 -0.000 0.000 0.283 114 R C 0.248 176.566 176.300 0.029 0.000 1.072 114 R CA 0.687 56.798 56.100 0.020 0.000 1.048 114 R CB 0.389 30.699 30.300 0.016 0.000 0.983 114 R HN 0.279 nan 8.270 nan 0.000 0.450 115 A N 3.056 125.898 122.820 0.036 0.000 2.362 115 A HA -0.228 4.092 4.320 -0.000 0.000 0.290 115 A C 0.973 178.601 177.584 0.073 0.000 1.441 115 A CA 0.969 53.038 52.037 0.054 0.000 0.743 115 A CB -1.717 17.311 19.000 0.047 0.000 1.125 115 A HN 1.011 nan 8.150 nan 0.000 0.378 116 A N 0.122 122.987 122.820 0.076 0.000 2.169 116 A HA 0.389 4.709 4.320 -0.000 0.000 0.212 116 A C 0.630 178.267 177.584 0.090 0.000 1.153 116 A CA 0.577 52.653 52.037 0.065 0.000 0.756 116 A CB -0.119 18.903 19.000 0.036 0.000 0.813 116 A HN 1.612 nan 8.150 nan 0.000 0.471 117 F N 1.919 121.863 119.950 -0.009 0.000 2.539 117 F HA 0.349 4.876 4.527 -0.000 0.000 0.393 117 F C 1.214 177.016 175.800 0.004 0.000 1.032 117 F CA -0.076 57.915 58.000 -0.014 0.000 1.120 117 F CB -0.023 38.971 39.000 -0.011 0.000 1.014 117 F HN 0.164 nan 8.300 nan 0.000 0.546 118 G N 5.961 114.549 108.800 -0.353 0.000 2.636 118 G HA2 0.224 4.184 3.960 -0.000 0.000 0.246 118 G HA3 0.224 4.184 3.960 -0.000 0.000 0.246 118 G C -0.790 174.020 174.900 -0.149 0.000 1.216 118 G CA -0.883 44.094 45.100 -0.205 0.000 0.854 118 G HN 0.834 nan 8.290 nan 0.000 0.572 119 K N -0.301 120.081 120.400 -0.030 0.000 2.118 119 K HA 0.447 4.767 4.320 -0.000 0.000 0.264 119 K C -0.268 176.340 176.600 0.014 0.000 1.000 119 K CA -0.751 55.552 56.287 0.026 0.000 0.929 119 K CB 1.433 33.959 32.500 0.043 0.000 1.021 119 K HN 0.277 nan 8.250 nan 0.000 0.463 120 I N 3.034 123.633 120.570 0.050 0.000 2.517 120 I HA -0.099 4.071 4.170 -0.000 0.000 0.285 120 I C 1.077 177.201 176.117 0.013 0.000 1.106 120 I CA -0.224 61.103 61.300 0.045 0.000 1.402 120 I CB 1.018 39.060 38.000 0.069 0.000 1.399 120 I HN 0.675 nan 8.210 nan 0.000 0.535 121 V N 2.649 122.553 119.914 -0.017 0.000 3.484 121 V HA 0.657 4.777 4.120 -0.000 0.000 0.252 121 V C 0.685 176.727 176.094 -0.087 0.000 1.282 121 V CA 0.676 62.955 62.300 -0.034 0.000 1.104 121 V CB 0.056 31.870 31.823 -0.015 0.000 0.868 121 V HN 0.842 nan 8.190 nan 0.000 0.457 122 G N 0.337 109.044 108.800 -0.156 0.000 2.494 122 G HA2 0.580 4.540 3.960 -0.000 0.000 0.308 122 G HA3 0.580 4.540 3.960 -0.000 0.000 0.308 122 G C -0.906 173.819 174.900 -0.293 0.000 1.263 122 G CA 0.229 45.178 45.100 -0.253 0.000 0.840 122 G HN 0.804 nan 8.290 nan 0.000 0.479 123 T N -2.664 111.632 114.554 -0.430 0.000 2.916 123 T HA 0.897 5.247 4.350 -0.000 0.000 0.305 123 T C -0.474 174.103 174.700 -0.204 0.000 1.119 123 T CA 0.055 61.980 62.100 -0.291 0.000 1.008 123 T CB 1.737 70.432 68.868 -0.289 0.000 1.129 123 T HN 2.157 nan 8.240 nan 0.000 0.480 124 A N 0.938 123.706 122.820 -0.087 0.000 2.556 124 A HA 0.986 5.306 4.320 -0.000 0.000 0.294 124 A C -0.718 176.873 177.584 0.012 0.000 1.091 124 A CA -0.842 51.181 52.037 -0.022 0.000 0.704 124 A CB 1.402 20.401 19.000 -0.001 0.000 1.300 124 A HN 1.667 nan 8.150 nan 0.000 0.406 125 A N 0.991 123.823 122.820 0.019 0.000 2.288 125 A HA 0.687 5.007 4.320 -0.000 0.000 0.320 125 A C -0.102 177.509 177.584 0.045 0.000 1.217 125 A CA -0.607 51.452 52.037 0.037 0.000 0.840 125 A CB 0.472 19.478 19.000 0.010 0.000 1.179 125 A HN 0.726 nan 8.150 nan 0.000 0.504 126 R N 1.557 122.099 120.500 0.069 0.000 2.216 126 R HA 0.456 4.796 4.340 -0.000 0.000 0.332 126 R C -1.161 175.165 176.300 0.044 0.000 1.056 126 R CA -0.213 55.922 56.100 0.057 0.000 0.901 126 R CB 1.107 31.447 30.300 0.067 0.000 1.039 126 R HN 0.437 nan 8.270 nan 0.000 0.456 127 V N 4.259 124.188 119.914 0.026 0.000 2.444 127 V HA 0.154 4.274 4.120 -0.000 0.000 0.294 127 V C -0.038 176.063 176.094 0.012 0.000 1.022 127 V CA -1.029 61.279 62.300 0.012 0.000 0.850 127 V CB 1.604 33.422 31.823 -0.010 0.000 0.992 127 V HN 0.613 nan 8.190 nan 0.000 0.426 128 Q N 2.502 122.310 119.800 0.013 0.000 2.354 128 Q HA 0.519 4.859 4.340 -0.000 0.000 0.244 128 Q C 0.439 176.441 176.000 0.004 0.000 0.969 128 Q CA -0.194 55.615 55.803 0.011 0.000 0.885 128 Q CB 1.443 30.189 28.738 0.013 0.000 1.241 128 Q HN 0.899 nan 8.270 nan 0.000 0.461 129 A N 0.513 123.334 122.820 0.002 0.000 2.520 129 A HA 0.418 4.738 4.320 -0.000 0.000 0.245 129 A C 1.192 178.775 177.584 -0.001 0.000 1.072 129 A CA 0.891 52.927 52.037 -0.002 0.000 0.761 129 A CB -0.432 18.566 19.000 -0.003 0.000 1.004 129 A HN 0.958 nan 8.150 nan 0.000 0.499 130 G N 1.444 110.242 108.800 -0.004 0.000 2.234 130 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.235 130 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.235 130 G C 0.160 175.060 174.900 0.001 0.000 0.997 130 G CA 0.331 45.431 45.100 -0.000 0.000 0.623 130 G HN 0.837 nan 8.290 nan 0.000 0.514 131 E N 1.204 121.404 120.200 -0.001 0.000 2.392 131 E HA 0.376 4.726 4.350 -0.000 0.000 0.259 131 E C 0.556 177.148 176.600 -0.014 0.000 1.108 131 E CA 0.019 56.418 56.400 -0.002 0.000 0.916 131 E CB 0.309 30.009 29.700 -0.001 0.000 0.989 131 E HN 0.653 nan 8.360 nan 0.000 0.432 132 Q N 2.067 121.859 119.800 -0.013 0.000 2.340 132 Q HA 0.194 4.534 4.340 -0.000 0.000 0.259 132 Q C 0.129 176.089 176.000 -0.067 0.000 0.964 132 Q CA -0.351 55.434 55.803 -0.030 0.000 0.900 132 Q CB 1.346 30.081 28.738 -0.004 0.000 1.228 132 Q HN 0.448 nan 8.270 nan 0.000 0.449 133 L N 2.566 123.715 121.223 -0.123 0.000 2.095 133 L HA 0.302 4.642 4.340 -0.000 0.000 0.204 133 L C -0.558 176.046 176.870 -0.444 0.000 1.080 133 L CA 1.532 56.209 54.840 -0.271 0.000 0.759 133 L CB 0.296 42.185 42.059 -0.284 0.000 0.914 133 L HN 0.678 nan 8.230 nan 0.000 0.439 134 F N -1.519 118.324 119.950 -0.179 0.000 2.577 134 F HA 0.549 5.076 4.527 -0.000 0.000 0.318 134 F C -0.194 175.536 175.800 -0.117 0.000 1.065 134 F CA -0.755 57.141 58.000 -0.173 0.000 0.929 134 F CB 2.118 40.895 39.000 -0.372 0.000 1.237 134 F HN -0.455 nan 8.300 nan 0.000 0.468 135 T N 1.821 116.531 114.554 0.260 0.000 3.293 135 T HA 0.623 4.973 4.350 -0.000 0.000 0.320 135 T C -0.826 173.838 174.700 -0.059 0.000 0.995 135 T CA -0.599 61.550 62.100 0.083 0.000 1.041 135 T CB 1.236 70.083 68.868 -0.036 0.000 1.058 135 T HN 0.743 nan 8.240 nan 0.000 0.453 136 A N 2.911 125.671 122.820 -0.100 0.000 2.261 136 A HA 0.971 5.291 4.320 -0.000 0.000 0.323 136 A C -1.596 175.580 177.584 -0.680 0.000 1.107 136 A CA -0.656 51.239 52.037 -0.238 0.000 0.883 136 A CB 0.899 19.790 19.000 -0.181 0.000 1.251 136 A HN 0.804 nan 8.150 nan 0.000 0.502 137 Y N -1.123 119.090 120.300 -0.145 0.000 2.362 137 Y HA 0.493 5.043 4.550 -0.000 0.000 0.326 137 Y C 0.099 175.679 175.900 -0.534 0.000 1.083 137 Y CA -0.660 57.242 58.100 -0.330 0.000 1.073 137 Y CB 1.840 40.003 38.460 -0.495 0.000 1.211 137 Y HN 1.077 nan 8.280 nan 0.000 0.433 138 C N 0.372 119.651 119.300 -0.037 0.000 3.336 138 C HA 0.638 5.098 4.460 -0.000 0.000 0.339 138 C C -1.247 173.957 174.990 0.357 0.000 1.468 138 C CA -1.059 58.068 59.018 0.180 0.000 1.287 138 C CB 1.628 29.419 27.740 0.084 0.000 1.682 138 C HN 0.789 nan 8.230 nan 0.000 0.451 139 N N 0.747 119.626 118.700 0.298 0.000 2.515 139 N HA 0.325 5.065 4.740 -0.000 0.000 0.279 139 N C 1.413 176.984 175.510 0.101 0.000 1.164 139 N CA -0.293 52.869 53.050 0.188 0.000 0.982 139 N CB 1.741 40.310 38.487 0.138 0.000 1.170 139 N HN 0.683 nan 8.380 nan 0.000 0.474 140 V N 1.674 121.630 119.914 0.069 0.000 2.363 140 V HA -0.305 3.815 4.120 -0.000 0.000 0.254 140 V C 1.883 177.978 176.094 0.001 0.000 1.074 140 V CA 1.839 64.157 62.300 0.031 0.000 1.069 140 V CB -0.651 31.187 31.823 0.024 0.000 0.659 140 V HN 0.673 nan 8.190 nan 0.000 0.455 141 E N -0.001 120.203 120.200 0.008 0.000 2.072 141 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 141 E C 1.555 178.117 176.600 -0.063 0.000 0.985 141 E CA 1.257 57.646 56.400 -0.019 0.000 0.801 141 E CB -0.201 29.505 29.700 0.010 0.000 0.750 141 E HN 0.608 nan 8.360 nan 0.000 0.452 142 D N 0.213 120.608 120.400 -0.009 0.000 2.336 142 D HA 0.063 4.703 4.640 -0.000 0.000 0.229 142 D C 1.345 177.590 176.300 -0.093 0.000 1.061 142 D CA 0.227 54.221 54.000 -0.010 0.000 0.875 142 D CB 0.168 41.027 40.800 0.099 0.000 0.904 142 D HN 0.126 nan 8.370 nan 0.000 0.525 143 A N 0.866 123.622 122.820 -0.107 0.000 1.933 143 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 143 A C 2.001 179.488 177.584 -0.161 0.000 1.175 143 A CA 1.098 53.068 52.037 -0.112 0.000 0.628 143 A CB -0.073 18.884 19.000 -0.071 0.000 0.814 143 A HN 0.001 nan 8.150 nan 0.000 0.444 144 E N -0.378 119.683 120.200 -0.231 0.000 2.274 144 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 144 E C 1.656 178.156 176.600 -0.168 0.000 0.996 144 E CA 0.782 57.050 56.400 -0.219 0.000 0.840 144 E CB -0.398 29.155 29.700 -0.245 0.000 0.772 144 E HN 0.732 nan 8.360 nan 0.000 0.491 145 H N -0.299 118.724 119.070 -0.077 0.000 2.403 145 H HA 0.012 4.568 4.556 -0.000 0.000 0.298 145 H C 2.175 177.424 175.328 -0.131 0.000 1.059 145 H CA 0.761 56.773 56.048 -0.060 0.000 1.363 145 H CB -0.416 29.269 29.762 -0.129 0.000 1.410 145 H HN 0.020 nan 8.280 nan 0.000 0.528 146 V N 1.197 121.021 119.914 -0.151 0.000 2.667 146 V HA -0.141 3.979 4.120 -0.000 0.000 0.252 146 V C 1.815 177.572 176.094 -0.562 0.000 1.065 146 V CA 1.479 63.525 62.300 -0.424 0.000 1.083 146 V CB -0.191 31.348 31.823 -0.473 0.000 0.692 146 V HN 0.238 nan 8.190 nan 0.000 0.468 147 K N -0.347 119.874 120.400 -0.299 0.000 2.228 147 K HA -0.116 4.204 4.320 -0.000 0.000 0.202 147 K C 2.055 178.572 176.600 -0.138 0.000 1.051 147 K CA 1.318 57.498 56.287 -0.177 0.000 0.960 147 K CB 0.019 32.469 32.500 -0.084 0.000 0.743 147 K HN 0.386 nan 8.250 nan 0.000 0.458 148 E N 0.970 121.079 120.200 -0.152 0.000 2.158 148 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 148 E C 1.678 178.077 176.600 -0.336 0.000 0.982 148 E CA 0.949 57.214 56.400 -0.224 0.000 0.823 148 E CB -0.003 29.586 29.700 -0.184 0.000 0.766 148 E HN 0.251 nan 8.360 nan 0.000 0.468 149 A N -0.127 122.550 122.820 -0.238 0.000 1.930 149 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 149 A C 2.163 179.682 177.584 -0.108 0.000 1.175 149 A CA 1.033 52.950 52.037 -0.198 0.000 0.627 149 A CB -0.850 18.038 19.000 -0.188 0.000 0.815 149 A HN 0.392 nan 8.150 nan 0.000 0.443 150 F N -0.924 118.862 119.950 -0.274 0.000 2.163 150 F HA -0.113 4.414 4.527 -0.000 0.000 0.297 150 F C 2.699 178.242 175.800 -0.428 0.000 1.094 150 F CA 0.913 58.748 58.000 -0.274 0.000 1.290 150 F CB -0.109 38.805 39.000 -0.143 0.000 1.017 150 F HN 0.197 nan 8.300 nan 0.000 0.483 151 R N 1.120 121.422 120.500 -0.330 0.000 2.091 151 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 151 R C 2.179 177.966 176.300 -0.855 0.000 1.136 151 R CA 1.397 56.977 56.100 -0.866 0.000 0.959 151 R CB -0.203 29.823 30.300 -0.458 0.000 0.856 151 R HN 0.253 nan 8.270 nan 0.000 0.437 152 R N -0.535 119.694 120.500 -0.452 0.000 2.115 152 R HA -0.023 4.317 4.340 -0.000 0.000 0.226 152 R C 2.234 178.396 176.300 -0.230 0.000 1.100 152 R CA 1.075 56.989 56.100 -0.309 0.000 0.980 152 R CB -0.157 29.990 30.300 -0.256 0.000 0.875 152 R HN 0.219 nan 8.270 nan 0.000 0.445 153 A N 1.179 123.866 122.820 -0.221 0.000 1.929 153 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 153 A C 1.880 179.468 177.584 0.007 0.000 1.176 153 A CA 1.053 53.017 52.037 -0.122 0.000 0.628 153 A CB -0.536 18.334 19.000 -0.216 0.000 0.816 153 A HN 0.530 nan 8.150 nan 0.000 0.444 154 Y N -0.642 119.651 120.300 -0.012 0.000 2.561 154 Y HA 0.134 4.684 4.550 -0.000 0.000 0.291 154 Y C 1.402 177.301 175.900 -0.002 0.000 1.141 154 Y CA 0.220 58.319 58.100 -0.002 0.000 1.303 154 Y CB -1.034 37.420 38.460 -0.009 0.000 1.015 154 Y HN 0.210 nan 8.280 nan 0.000 0.547 155 N N 1.058 119.912 118.700 0.257 0.000 2.463 155 N HA -0.038 4.702 4.740 -0.000 0.000 0.181 155 N C 0.615 176.183 175.510 0.097 0.000 1.078 155 N CA 0.572 53.737 53.050 0.192 0.000 0.902 155 N CB 0.038 38.568 38.487 0.071 0.000 0.970 155 N HN 0.524 nan 8.380 nan 0.000 0.451 156 K N 0.625 121.071 120.400 0.076 0.000 2.440 156 K HA 0.262 4.582 4.320 -0.000 0.000 0.206 156 K C 0.127 176.765 176.600 0.063 0.000 1.025 156 K CA 0.008 56.325 56.287 0.051 0.000 1.135 156 K CB 0.608 33.122 32.500 0.024 0.000 0.856 156 K HN 0.211 nan 8.250 nan 0.000 0.502 157 I N -4.519 116.100 120.570 0.082 0.000 2.865 157 I HA 0.314 4.484 4.170 -0.000 0.000 0.302 157 I C 0.917 177.067 176.117 0.056 0.000 1.140 157 I CA -0.941 60.400 61.300 0.069 0.000 1.021 157 I CB 2.004 40.050 38.000 0.077 0.000 1.233 157 I HN -0.246 nan 8.210 nan 0.000 0.427 158 T N 1.885 116.464 114.554 0.041 0.000 2.624 158 T HA -0.063 4.287 4.350 -0.000 0.000 0.268 158 T C -1.144 173.564 174.700 0.013 0.000 1.041 158 T CA 1.841 63.958 62.100 0.029 0.000 1.159 158 T CB -1.533 67.353 68.868 0.030 0.000 0.863 158 T HN 0.660 nan 8.240 nan 0.000 0.434 159 P HA 0.376 nan 4.420 nan 0.000 0.279 159 P C -0.672 176.598 177.300 -0.050 0.000 1.276 159 P CA -0.274 62.815 63.100 -0.018 0.000 0.801 159 P CB 0.777 32.468 31.700 -0.015 0.000 1.127 160 S N -0.728 114.920 115.700 -0.087 0.000 2.617 160 S HA 0.451 4.921 4.470 -0.000 0.000 0.269 160 S C 0.065 174.567 174.600 -0.163 0.000 1.292 160 S CA -0.287 57.808 58.200 -0.174 0.000 1.010 160 S CB 0.189 63.299 63.200 -0.151 0.000 0.944 160 S HN 0.531 nan 8.310 nan 0.000 0.536 161 C N 0.881 120.023 119.300 -0.263 0.000 3.154 161 C HA 0.651 5.111 4.460 -0.000 0.000 0.312 161 C C -0.370 174.560 174.990 -0.099 0.000 1.349 161 C CA -1.067 57.874 59.018 -0.129 0.000 1.518 161 C CB 1.556 29.288 27.740 -0.013 0.000 1.934 161 C HN 0.830 nan 8.230 nan 0.000 0.462 162 R N 0.855 121.346 120.500 -0.014 0.000 2.439 162 R HA 0.603 4.943 4.340 -0.000 0.000 0.310 162 R C -1.293 175.051 176.300 0.073 0.000 0.955 162 R CA -0.301 55.812 56.100 0.022 0.000 0.853 162 R CB 1.188 31.494 30.300 0.010 0.000 1.171 162 R HN 0.598 nan 8.270 nan 0.000 0.449 163 I N 2.647 123.297 120.570 0.133 0.000 2.322 163 I HA 0.065 4.235 4.170 -0.000 0.000 0.292 163 I C -0.108 176.093 176.117 0.140 0.000 1.060 163 I CA 0.116 61.534 61.300 0.197 0.000 1.309 163 I CB 0.645 38.802 38.000 0.261 0.000 1.415 163 I HN 0.429 nan 8.210 nan 0.000 0.492 164 D N 5.463 125.940 120.400 0.129 0.000 2.381 164 D HA 0.123 4.763 4.640 -0.000 0.000 0.235 164 D C -0.599 175.757 176.300 0.094 0.000 1.068 164 D CA -0.141 53.913 54.000 0.090 0.000 0.832 164 D CB 1.818 42.655 40.800 0.062 0.000 1.101 164 D HN 0.306 nan 8.370 nan 0.000 0.515 165 S N 2.596 118.338 115.700 0.070 0.000 2.399 165 S HA 0.287 4.757 4.470 -0.000 0.000 0.301 165 S C 0.847 175.476 174.600 0.049 0.000 1.093 165 S CA -0.428 57.804 58.200 0.054 0.000 1.077 165 S CB 0.534 63.757 63.200 0.038 0.000 0.980 165 S HN 0.414 nan 8.310 nan 0.000 0.494 166 S N 5.792 121.523 115.700 0.052 0.000 2.294 166 S HA 0.206 4.676 4.470 -0.000 0.000 0.182 166 S C -2.115 172.521 174.600 0.060 0.000 1.053 166 S CA -0.088 58.146 58.200 0.056 0.000 1.161 166 S CB -1.173 62.065 63.200 0.063 0.000 0.890 166 S HN 0.577 nan 8.310 nan 0.000 0.448 167 P HA 0.516 nan 4.420 nan 0.000 0.273 167 P C -1.486 175.857 177.300 0.071 0.000 1.319 167 P CA 0.353 63.500 63.100 0.078 0.000 0.885 167 P CB 0.522 32.285 31.700 0.105 0.000 1.015 168 A N 3.056 125.908 122.820 0.054 0.000 2.392 168 A HA 0.470 4.790 4.320 -0.000 0.000 0.289 168 A C 0.749 178.353 177.584 0.033 0.000 1.309 168 A CA -0.341 51.723 52.037 0.045 0.000 0.920 168 A CB -0.238 18.786 19.000 0.039 0.000 1.395 168 A HN 0.416 nan 8.150 nan 0.000 0.511 169 G N 0.305 109.124 108.800 0.032 0.000 3.383 169 G HA2 0.195 4.155 3.960 -0.000 0.000 0.251 169 G HA3 0.195 4.155 3.960 -0.000 0.000 0.251 169 G C 0.124 175.035 174.900 0.020 0.000 1.203 169 G CA -0.134 44.981 45.100 0.024 0.000 0.852 169 G HN 0.693 nan 8.290 nan 0.000 0.531 170 N N 1.038 119.750 118.700 0.020 0.000 3.324 170 N HA 0.502 5.242 4.740 -0.000 0.000 0.302 170 N C 0.168 175.682 175.510 0.008 0.000 1.360 170 N CA -0.329 52.730 53.050 0.014 0.000 1.190 170 N CB 0.935 39.432 38.487 0.017 0.000 1.462 170 N HN 0.299 nan 8.380 nan 0.000 0.532 171 A N 0.000 122.825 122.820 0.008 0.000 2.254 171 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 171 A CA 0.000 52.039 52.037 0.004 0.000 0.836 171 A CB 0.000 19.003 19.000 0.005 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486