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 6hbw_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPWEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.092 176.094 -0.004 0.000 1.182 1 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 1 V CB 0.000 31.805 31.823 -0.029 0.000 1.184 2 H N 1.793 120.847 119.070 -0.027 0.000 2.745 2 H HA 0.559 5.115 4.556 0.001 0.000 0.235 2 H C -0.517 174.802 175.328 -0.014 0.000 1.815 2 H CA 0.081 56.118 56.048 -0.018 0.000 1.321 2 H CB -0.069 29.689 29.762 -0.007 0.000 1.716 2 H HN 0.520 nan 8.280 nan 0.000 0.546 3 L N 1.857 122.979 121.223 -0.167 0.000 2.439 3 L HA 0.196 4.537 4.340 0.001 0.000 0.259 3 L C 1.322 178.094 176.870 -0.163 0.000 1.129 3 L CA -0.651 54.126 54.840 -0.105 0.000 0.803 3 L CB 1.310 43.298 42.059 -0.119 0.000 1.161 3 L HN 0.429 nan 8.230 nan 0.000 0.462 4 T N -2.450 112.086 114.554 -0.030 0.000 2.824 4 T HA 0.293 4.643 4.350 0.001 0.000 0.277 4 T C -2.030 172.674 174.700 0.006 0.000 0.975 4 T CA -1.693 60.407 62.100 -0.000 0.000 0.966 4 T CB 1.306 70.232 68.868 0.097 0.000 1.054 4 T HN 0.297 nan 8.240 nan 0.000 0.533 5 P HA -0.065 nan 4.420 nan 0.000 0.214 5 P C 1.129 178.466 177.300 0.062 0.000 1.163 5 P CA 0.976 64.091 63.100 0.024 0.000 0.889 5 P CB -0.146 31.581 31.700 0.045 0.000 0.790 6 W N 1.213 122.486 121.300 -0.044 0.000 2.338 6 W HA -0.173 4.488 4.660 0.002 0.000 0.304 6 W C 2.037 178.531 176.519 -0.043 0.000 1.212 6 W CA 1.659 58.983 57.345 -0.035 0.000 1.264 6 W CB -0.561 28.884 29.460 -0.025 0.000 1.142 6 W HN -0.026 nan 8.180 nan 0.000 0.512 7 E N -0.014 120.254 120.200 0.114 0.000 2.110 7 E HA -0.245 4.106 4.350 0.001 0.000 0.193 7 E C 1.993 178.438 176.600 -0.259 0.000 0.988 7 E CA 1.604 57.940 56.400 -0.107 0.000 0.804 7 E CB -0.257 29.477 29.700 0.058 0.000 0.745 7 E HN 0.367 nan 8.360 nan 0.000 0.458 8 K N 0.437 120.725 120.400 -0.187 0.000 2.097 8 K HA -0.075 4.246 4.320 0.001 0.000 0.206 8 K C 2.378 178.840 176.600 -0.231 0.000 1.049 8 K CA 1.287 57.453 56.287 -0.201 0.000 0.933 8 K CB -0.015 32.395 32.500 -0.150 0.000 0.717 8 K HN -0.066 nan 8.250 nan 0.000 0.442 9 S N 1.056 116.599 115.700 -0.263 0.000 2.345 9 S HA -0.129 4.341 4.470 0.001 0.000 0.220 9 S C 2.223 176.613 174.600 -0.351 0.000 1.031 9 S CA 1.155 59.192 58.200 -0.272 0.000 0.996 9 S CB -0.308 62.732 63.200 -0.267 0.000 0.882 9 S HN 0.430 nan 8.310 nan 0.000 0.445 10 A N 1.421 123.874 122.820 -0.611 0.000 1.917 10 A HA -0.099 4.222 4.320 0.001 0.000 0.219 10 A C 2.354 179.799 177.584 -0.230 0.000 1.182 10 A CA 1.775 53.468 52.037 -0.574 0.000 0.633 10 A CB -1.070 17.328 19.000 -1.004 0.000 0.819 10 A HN 0.335 nan 8.150 nan 0.000 0.448 11 V N -0.356 119.406 119.914 -0.255 0.000 2.237 11 V HA -0.252 3.869 4.120 0.001 0.000 0.245 11 V C 2.762 178.875 176.094 0.031 0.000 1.046 11 V CA 2.565 64.740 62.300 -0.208 0.000 1.007 11 V CB -1.432 30.095 31.823 -0.492 0.000 0.638 11 V HN 0.620 nan 8.190 nan 0.000 0.445 12 T N 0.444 114.968 114.554 -0.051 0.000 2.720 12 T HA -0.187 4.164 4.350 0.001 0.000 0.268 12 T C 2.051 176.802 174.700 0.085 0.000 1.037 12 T CA 1.650 63.771 62.100 0.034 0.000 1.144 12 T CB -0.510 68.333 68.868 -0.041 0.000 0.864 12 T HN 0.572 nan 8.240 nan 0.000 0.444 13 A N 1.836 124.659 122.820 0.005 0.000 1.865 13 A HA -0.029 4.292 4.320 0.001 0.000 0.217 13 A C 2.306 179.904 177.584 0.024 0.000 1.191 13 A CA 1.179 53.214 52.037 -0.003 0.000 0.623 13 A CB -0.898 18.063 19.000 -0.065 0.000 0.826 13 A HN 0.401 nan 8.150 nan 0.000 0.444 14 L N -1.210 120.029 121.223 0.026 0.000 2.027 14 L HA -0.150 4.191 4.340 0.001 0.000 0.206 14 L C 2.339 179.214 176.870 0.008 0.000 1.074 14 L CA 2.033 56.822 54.840 -0.085 0.000 0.745 14 L CB -1.046 40.976 42.059 -0.062 0.000 0.898 14 L HN 0.775 nan 8.230 nan 0.000 0.433 15 W N 1.003 122.349 121.300 0.077 0.000 2.350 15 W HA -0.180 4.480 4.660 0.001 0.000 0.289 15 W C 1.950 178.530 176.519 0.101 0.000 1.215 15 W CA 1.442 58.870 57.345 0.139 0.000 1.236 15 W CB -0.305 29.264 29.460 0.183 0.000 1.130 15 W HN 0.337 nan 8.180 nan 0.000 0.541 16 G N 0.598 109.479 108.800 0.135 0.000 2.432 16 G HA2 -0.277 3.684 3.960 0.001 0.000 0.219 16 G HA3 -0.277 3.684 3.960 0.001 0.000 0.219 16 G C 1.462 176.364 174.900 0.002 0.000 1.135 16 G CA 0.659 45.797 45.100 0.064 0.000 0.767 16 G HN 0.253 nan 8.290 nan 0.000 0.550 17 K N -0.036 120.383 120.400 0.032 0.000 2.487 17 K HA 0.189 4.509 4.320 0.001 0.000 0.192 17 K C 0.036 176.686 176.600 0.084 0.000 1.027 17 K CA -0.293 56.063 56.287 0.115 0.000 1.054 17 K CB 0.637 33.310 32.500 0.288 0.000 0.824 17 K HN 0.141 nan 8.250 nan 0.000 0.510 18 V N 2.641 122.465 119.914 -0.150 0.000 2.498 18 V HA 0.023 4.143 4.120 0.001 0.000 0.279 18 V C 0.232 176.102 176.094 -0.374 0.000 1.048 18 V CA -0.819 61.245 62.300 -0.394 0.000 0.967 18 V CB 1.101 32.315 31.823 -1.015 0.000 0.988 18 V HN 0.236 nan 8.190 nan 0.000 0.473 19 N N 4.437 122.930 118.700 -0.344 0.000 2.558 19 N HA 0.128 4.869 4.740 0.001 0.000 0.233 19 N C 0.843 176.220 175.510 -0.222 0.000 1.038 19 N CA -0.070 52.846 53.050 -0.224 0.000 0.934 19 N CB 1.580 39.961 38.487 -0.178 0.000 1.175 19 N HN 0.412 nan 8.380 nan 0.000 0.512 20 V N 3.086 122.902 119.914 -0.162 0.000 2.282 20 V HA -0.273 3.848 4.120 0.001 0.000 0.249 20 V C 1.488 177.564 176.094 -0.031 0.000 1.057 20 V CA 1.799 64.065 62.300 -0.057 0.000 1.032 20 V CB -0.339 31.545 31.823 0.102 0.000 0.645 20 V HN 0.544 nan 8.190 nan 0.000 0.447 21 D N -0.369 120.012 120.400 -0.031 0.000 2.097 21 D HA -0.182 4.458 4.640 0.001 0.000 0.195 21 D C 2.244 178.514 176.300 -0.051 0.000 0.989 21 D CA 1.533 55.517 54.000 -0.027 0.000 0.827 21 D CB -0.346 40.440 40.800 -0.022 0.000 0.966 21 D HN 0.582 nan 8.370 nan 0.000 0.456 22 E N 0.762 120.915 120.200 -0.079 0.000 2.051 22 E HA -0.137 4.213 4.350 0.001 0.000 0.192 22 E C 2.018 178.555 176.600 -0.105 0.000 0.991 22 E CA 0.937 57.282 56.400 -0.091 0.000 0.799 22 E CB 0.062 29.695 29.700 -0.111 0.000 0.748 22 E HN 0.082 nan 8.360 nan 0.000 0.449 23 V N 0.775 120.602 119.914 -0.146 0.000 2.548 23 V HA -0.111 4.010 4.120 0.001 0.000 0.249 23 V C 2.461 178.508 176.094 -0.079 0.000 1.055 23 V CA 1.590 63.801 62.300 -0.147 0.000 1.065 23 V CB -0.619 31.066 31.823 -0.230 0.000 0.681 23 V HN 0.435 nan 8.190 nan 0.000 0.462 24 G N 0.329 109.100 108.800 -0.048 0.000 2.404 24 G HA2 -0.111 3.850 3.960 0.001 0.000 0.215 24 G HA3 -0.111 3.850 3.960 0.001 0.000 0.215 24 G C 1.632 176.512 174.900 -0.034 0.000 1.174 24 G CA 0.863 45.949 45.100 -0.023 0.000 0.780 24 G HN 0.550 nan 8.290 nan 0.000 0.537 25 G N 0.274 109.052 108.800 -0.037 0.000 2.418 25 G HA2 -0.131 3.830 3.960 0.001 0.000 0.217 25 G HA3 -0.131 3.830 3.960 0.001 0.000 0.217 25 G C 1.624 176.502 174.900 -0.036 0.000 1.158 25 G CA 1.050 46.129 45.100 -0.036 0.000 0.771 25 G HN 0.345 nan 8.290 nan 0.000 0.545 26 E N 0.758 120.932 120.200 -0.043 0.000 2.038 26 E HA -0.140 4.211 4.350 0.001 0.000 0.195 26 E C 2.997 179.575 176.600 -0.036 0.000 1.000 26 E CA 1.200 57.578 56.400 -0.038 0.000 0.803 26 E CB -0.437 29.238 29.700 -0.042 0.000 0.750 26 E HN 0.306 nan 8.360 nan 0.000 0.448 27 A N 1.614 124.410 122.820 -0.040 0.000 1.902 27 A HA -0.160 4.160 4.320 0.001 0.000 0.217 27 A C 2.256 179.830 177.584 -0.018 0.000 1.181 27 A CA 1.095 53.111 52.037 -0.034 0.000 0.623 27 A CB -0.635 18.335 19.000 -0.048 0.000 0.818 27 A HN 0.273 nan 8.150 nan 0.000 0.443 28 L N -0.385 120.826 121.223 -0.019 0.000 2.056 28 L HA -0.100 4.240 4.340 0.001 0.000 0.207 28 L C 2.484 179.344 176.870 -0.016 0.000 1.078 28 L CA 2.194 57.027 54.840 -0.011 0.000 0.749 28 L CB -1.553 40.494 42.059 -0.020 0.000 0.901 28 L HN 0.435 nan 8.230 nan 0.000 0.433 29 G N -0.143 108.643 108.800 -0.022 0.000 2.459 29 G HA2 -0.284 3.677 3.960 0.001 0.000 0.217 29 G HA3 -0.284 3.677 3.960 0.001 0.000 0.217 29 G C 1.657 176.538 174.900 -0.030 0.000 1.183 29 G CA 0.592 45.679 45.100 -0.022 0.000 0.776 29 G HN 0.363 nan 8.290 nan 0.000 0.552 30 R N -0.439 120.039 120.500 -0.037 0.000 2.120 30 R HA 0.023 4.363 4.340 0.001 0.000 0.234 30 R C 2.455 178.721 176.300 -0.057 0.000 1.123 30 R CA 0.924 56.989 56.100 -0.059 0.000 0.975 30 R CB -0.483 29.781 30.300 -0.060 0.000 0.866 30 R HN 0.372 nan 8.270 nan 0.000 0.446 31 L N 1.170 122.394 121.223 0.002 0.000 2.017 31 L HA -0.153 4.188 4.340 0.001 0.000 0.208 31 L C 1.930 178.802 176.870 0.002 0.000 1.073 31 L CA 1.714 56.596 54.840 0.070 0.000 0.745 31 L CB -0.287 41.828 42.059 0.092 0.000 0.894 31 L HN 0.123 nan 8.230 nan 0.000 0.432 32 L N -1.841 119.378 121.223 -0.008 0.000 2.141 32 L HA -0.158 4.182 4.340 0.001 0.000 0.209 32 L C 2.333 179.160 176.870 -0.072 0.000 1.094 32 L CA 0.760 55.591 54.840 -0.015 0.000 0.763 32 L CB -0.724 41.354 42.059 0.032 0.000 0.908 32 L HN 0.160 nan 8.230 nan 0.000 0.437 33 V N -0.834 119.024 119.914 -0.092 0.000 2.346 33 V HA -0.153 3.967 4.120 0.001 0.000 0.244 33 V C 2.387 178.358 176.094 -0.205 0.000 1.037 33 V CA 1.108 63.340 62.300 -0.113 0.000 1.029 33 V CB 0.089 31.855 31.823 -0.095 0.000 0.663 33 V HN 0.146 nan 8.190 nan 0.000 0.454 34 V N -1.322 118.402 119.914 -0.317 0.000 2.358 34 V HA -0.142 3.978 4.120 0.001 0.000 0.246 34 V C 0.765 176.339 176.094 -0.867 0.000 1.047 34 V CA 1.431 63.379 62.300 -0.588 0.000 1.035 34 V CB -0.581 30.785 31.823 -0.762 0.000 0.658 34 V HN 0.618 nan 8.190 nan 0.000 0.452 35 Y N -0.882 119.130 120.300 -0.479 0.000 2.863 35 Y HA 0.401 4.951 4.550 0.001 0.000 0.348 35 Y C -1.878 173.453 175.900 -0.947 0.000 1.028 35 Y CA -2.872 54.511 58.100 -1.195 0.000 1.213 35 Y CB 0.477 38.136 38.460 -1.334 0.000 1.120 35 Y HN 0.159 nan 8.280 nan 0.000 0.598 36 P HA -0.217 nan 4.420 nan 0.000 0.217 36 P C 1.286 178.607 177.300 0.035 0.000 1.148 36 P CA 1.956 65.014 63.100 -0.070 0.000 0.828 36 P CB -0.040 31.702 31.700 0.071 0.000 0.783 37 W N -0.011 121.329 121.300 0.066 0.000 2.364 37 W HA -0.168 4.493 4.660 0.001 0.000 0.281 37 W C 1.735 178.242 176.519 -0.020 0.000 1.219 37 W CA 1.544 58.892 57.345 0.006 0.000 1.220 37 W CB -2.647 26.813 29.460 0.001 0.000 1.127 37 W HN -0.050 nan 8.180 nan 0.000 0.556 38 T N -1.276 113.207 114.554 -0.119 0.000 2.977 38 T HA -0.247 4.104 4.350 0.001 0.000 0.271 38 T C 1.532 176.319 174.700 0.146 0.000 1.105 38 T CA 1.672 63.805 62.100 0.055 0.000 1.116 38 T CB -0.666 68.238 68.868 0.061 0.000 0.878 38 T HN 0.497 nan 8.240 nan 0.000 0.509 39 Q N 1.056 120.916 119.800 0.099 0.000 2.364 39 Q HA -0.123 4.218 4.340 0.001 0.000 0.209 39 Q C 2.524 178.497 176.000 -0.045 0.000 0.977 39 Q CA 1.191 57.085 55.803 0.153 0.000 0.885 39 Q CB -0.366 28.432 28.738 0.100 0.000 0.941 39 Q HN 0.796 nan 8.270 nan 0.000 0.464 40 R N -0.031 120.323 120.500 -0.242 0.000 2.154 40 R HA -0.182 4.159 4.340 0.001 0.000 0.248 40 R C 1.089 177.030 176.300 -0.600 0.000 1.155 40 R CA 1.731 57.561 56.100 -0.449 0.000 0.979 40 R CB -0.510 29.420 30.300 -0.617 0.000 0.869 40 R HN 0.178 nan 8.270 nan 0.000 0.452 41 F N -0.039 119.602 119.950 -0.514 0.000 2.743 41 F HA 0.208 4.736 4.527 0.001 0.000 0.297 41 F C 0.438 175.526 175.800 -1.187 0.000 1.131 41 F CA -0.003 57.461 58.000 -0.894 0.000 1.426 41 F CB 0.213 38.483 39.000 -1.217 0.000 1.116 41 F HN -0.113 nan 8.300 nan 0.000 0.583 42 F N -0.342 119.483 119.950 -0.209 0.000 2.798 42 F HA 0.296 4.824 4.527 0.001 0.000 0.333 42 F C 1.404 177.033 175.800 -0.285 0.000 1.324 42 F CA -0.980 56.681 58.000 -0.564 0.000 1.183 42 F CB -0.571 37.876 39.000 -0.922 0.000 1.132 42 F HN -0.055 nan 8.300 nan 0.000 0.521 43 E N 0.770 120.921 120.200 -0.082 0.000 2.072 43 E HA -0.168 4.182 4.350 0.001 0.000 0.191 43 E C 2.097 178.750 176.600 0.088 0.000 0.985 43 E CA 1.651 58.056 56.400 0.008 0.000 0.801 43 E CB 0.265 29.953 29.700 -0.019 0.000 0.750 43 E HN 0.456 nan 8.360 nan 0.000 0.452 44 S N -0.006 115.758 115.700 0.106 0.000 2.469 44 S HA -0.125 4.345 4.470 0.001 0.000 0.238 44 S C 1.546 176.370 174.600 0.372 0.000 0.998 44 S CA 0.443 58.766 58.200 0.205 0.000 0.957 44 S CB -0.362 62.962 63.200 0.206 0.000 0.764 44 S HN 0.181 nan 8.310 nan 0.000 0.514 45 F N 2.921 122.932 119.950 0.103 0.000 2.451 45 F HA 0.276 4.804 4.527 0.001 0.000 0.299 45 F C 2.073 177.907 175.800 0.057 0.000 1.101 45 F CA -0.150 57.901 58.000 0.084 0.000 1.436 45 F CB -1.355 37.709 39.000 0.108 0.000 1.074 45 F HN 0.502 nan 8.300 nan 0.000 0.553 46 G N -0.193 108.749 108.800 0.237 0.000 2.488 46 G HA2 -0.271 3.690 3.960 0.001 0.000 0.237 46 G HA3 -0.271 3.690 3.960 0.001 0.000 0.237 46 G C -0.567 174.404 174.900 0.119 0.000 1.209 46 G CA -0.258 44.924 45.100 0.136 0.000 0.929 46 G HN 0.163 nan 8.290 nan 0.000 0.578 47 D N 1.338 121.787 120.400 0.082 0.000 2.426 47 D HA 0.362 5.003 4.640 0.001 0.000 0.261 47 D C 1.084 177.428 176.300 0.075 0.000 1.245 47 D CA 0.539 54.578 54.000 0.064 0.000 0.917 47 D CB -0.109 40.716 40.800 0.041 0.000 1.123 47 D HN 0.506 nan 8.370 nan 0.000 0.508 48 L N 2.778 124.045 121.223 0.073 0.000 3.483 48 L HA 0.050 4.391 4.340 0.001 0.000 0.327 48 L C 1.662 178.561 176.870 0.049 0.000 1.318 48 L CA -0.173 54.711 54.840 0.073 0.000 0.979 48 L CB 0.298 42.421 42.059 0.106 0.000 1.404 48 L HN 0.276 nan 8.230 nan 0.000 0.615 49 S N -1.510 114.213 115.700 0.038 0.000 2.436 49 S HA 0.012 4.482 4.470 0.001 0.000 0.228 49 S C 1.025 175.636 174.600 0.018 0.000 1.014 49 S CA 0.779 58.995 58.200 0.027 0.000 0.950 49 S CB -0.286 62.928 63.200 0.024 0.000 0.784 49 S HN 0.491 nan 8.310 nan 0.000 0.504 50 T N -2.891 111.671 114.554 0.014 0.000 2.887 50 T HA 0.579 4.930 4.350 0.001 0.000 0.292 50 T C -2.762 171.938 174.700 -0.001 0.000 1.087 50 T CA -1.848 60.255 62.100 0.005 0.000 1.009 50 T CB 1.427 70.297 68.868 0.002 0.000 1.203 50 T HN -0.259 nan 8.240 nan 0.000 0.518 51 P HA -0.035 nan 4.420 nan 0.000 0.215 51 P C 0.817 178.109 177.300 -0.014 0.000 1.153 51 P CA 1.065 64.153 63.100 -0.019 0.000 0.853 51 P CB -0.005 31.677 31.700 -0.028 0.000 0.788 52 D N -1.048 119.346 120.400 -0.011 0.000 2.144 52 D HA -0.090 4.551 4.640 0.001 0.000 0.200 52 D C 1.988 178.286 176.300 -0.004 0.000 0.978 52 D CA 1.359 55.354 54.000 -0.009 0.000 0.833 52 D CB -0.806 39.989 40.800 -0.008 0.000 0.961 52 D HN 0.030 nan 8.370 nan 0.000 0.470 53 A N 0.496 123.317 122.820 0.002 0.000 1.877 53 A HA -0.147 4.173 4.320 0.001 0.000 0.216 53 A C 2.507 180.099 177.584 0.013 0.000 1.186 53 A CA 1.345 53.388 52.037 0.009 0.000 0.620 53 A CB -0.831 18.179 19.000 0.017 0.000 0.822 53 A HN 0.137 nan 8.150 nan 0.000 0.443 54 V N 0.072 119.995 119.914 0.015 0.000 2.261 54 V HA -0.288 3.833 4.120 0.001 0.000 0.246 54 V C 2.668 178.764 176.094 0.004 0.000 1.047 54 V CA 2.092 64.404 62.300 0.020 0.000 1.015 54 V CB -0.667 31.164 31.823 0.014 0.000 0.642 54 V HN 0.512 nan 8.190 nan 0.000 0.446 55 M N 0.358 119.953 119.600 -0.008 0.000 2.296 55 M HA -0.003 4.478 4.480 0.001 0.000 0.265 55 M C 2.032 178.322 176.300 -0.018 0.000 1.064 55 M CA 1.752 57.042 55.300 -0.016 0.000 1.109 55 M CB -1.497 31.091 32.600 -0.020 0.000 1.396 55 M HN 0.444 nan 8.290 nan 0.000 0.430 56 G N -0.128 108.663 108.800 -0.014 0.000 3.088 56 G HA2 -0.055 3.906 3.960 0.001 0.000 0.217 56 G HA3 -0.055 3.906 3.960 0.001 0.000 0.217 56 G C 0.556 175.443 174.900 -0.022 0.000 1.159 56 G CA -0.293 44.796 45.100 -0.018 0.000 0.760 56 G HN 0.377 nan 8.290 nan 0.000 0.550 57 N N 1.265 119.954 118.700 -0.019 0.000 2.431 57 N HA 0.113 4.854 4.740 0.001 0.000 0.265 57 N C -1.562 173.906 175.510 -0.070 0.000 1.184 57 N CA -1.284 51.749 53.050 -0.029 0.000 0.943 57 N CB 1.988 40.476 38.487 0.001 0.000 1.080 57 N HN -0.111 nan 8.380 nan 0.000 0.477 58 P HA -0.111 nan 4.420 nan 0.000 0.216 58 P C 0.828 178.013 177.300 -0.192 0.000 1.150 58 P CA 1.504 64.540 63.100 -0.107 0.000 0.837 58 P CB 0.369 32.017 31.700 -0.086 0.000 0.786 59 K N -0.751 119.460 120.400 -0.314 0.000 2.097 59 K HA -0.054 4.267 4.320 0.001 0.000 0.205 59 K C 1.905 178.070 176.600 -0.725 0.000 1.050 59 K CA 1.025 56.901 56.287 -0.686 0.000 0.938 59 K CB -0.654 31.180 32.500 -1.110 0.000 0.718 59 K HN -0.003 nan 8.250 nan 0.000 0.442 60 V N 1.636 121.336 119.914 -0.357 0.000 2.358 60 V HA -0.246 3.874 4.120 0.001 0.000 0.246 60 V C 2.056 178.113 176.094 -0.061 0.000 1.047 60 V CA 1.681 63.935 62.300 -0.077 0.000 1.035 60 V CB -0.333 31.493 31.823 0.005 0.000 0.658 60 V HN 0.262 nan 8.190 nan 0.000 0.452 61 K N 0.014 120.363 120.400 -0.085 0.000 2.057 61 K HA -0.121 4.200 4.320 0.001 0.000 0.207 61 K C 2.298 178.868 176.600 -0.050 0.000 1.049 61 K CA 1.445 57.697 56.287 -0.058 0.000 0.931 61 K CB -0.382 32.084 32.500 -0.058 0.000 0.714 61 K HN 0.479 nan 8.250 nan 0.000 0.440 62 A N 0.512 123.285 122.820 -0.079 0.000 1.873 62 A HA -0.213 4.108 4.320 0.001 0.000 0.215 62 A C 1.924 179.529 177.584 0.035 0.000 1.186 62 A CA 1.757 53.769 52.037 -0.042 0.000 0.616 62 A CB -0.740 18.208 19.000 -0.085 0.000 0.823 62 A HN 0.342 nan 8.150 nan 0.000 0.442 63 H N -0.258 118.776 119.070 -0.059 0.000 2.423 63 H HA 0.023 4.579 4.556 0.001 0.000 0.297 63 H C 2.131 177.499 175.328 0.067 0.000 1.075 63 H CA 1.348 57.439 56.048 0.071 0.000 1.342 63 H CB -0.514 29.381 29.762 0.223 0.000 1.395 63 H HN 0.356 nan 8.280 nan 0.000 0.530 64 G N 0.357 109.152 108.800 -0.008 0.000 2.421 64 G HA2 -0.263 3.697 3.960 0.001 0.000 0.216 64 G HA3 -0.263 3.697 3.960 0.001 0.000 0.216 64 G C 1.631 176.508 174.900 -0.038 0.000 1.171 64 G CA 0.803 45.873 45.100 -0.050 0.000 0.775 64 G HN 0.389 nan 8.290 nan 0.000 0.543 65 K N 0.265 120.658 120.400 -0.013 0.000 2.063 65 K HA -0.064 4.257 4.320 0.001 0.000 0.208 65 K C 2.420 179.039 176.600 0.031 0.000 1.048 65 K CA 1.362 57.657 56.287 0.014 0.000 0.928 65 K CB -0.134 32.374 32.500 0.014 0.000 0.713 65 K HN 0.255 nan 8.250 nan 0.000 0.442 66 K N 0.944 121.352 120.400 0.012 0.000 2.026 66 K HA -0.127 4.193 4.320 0.001 0.000 0.208 66 K C 2.027 178.640 176.600 0.022 0.000 1.048 66 K CA 1.209 57.516 56.287 0.032 0.000 0.929 66 K CB 0.015 32.555 32.500 0.066 0.000 0.713 66 K HN -0.073 nan 8.250 nan 0.000 0.439 67 V N 1.695 121.553 119.914 -0.095 0.000 2.261 67 V HA -0.256 3.865 4.120 0.001 0.000 0.246 67 V C 2.326 178.484 176.094 0.106 0.000 1.047 67 V CA 1.576 63.857 62.300 -0.032 0.000 1.015 67 V CB -0.343 31.389 31.823 -0.152 0.000 0.642 67 V HN 0.414 nan 8.190 nan 0.000 0.446 68 L N 0.216 121.498 121.223 0.099 0.000 2.275 68 L HA -0.074 4.267 4.340 0.001 0.000 0.215 68 L C 2.386 179.449 176.870 0.321 0.000 1.119 68 L CA 1.495 56.467 54.840 0.220 0.000 0.790 68 L CB -0.934 41.223 42.059 0.164 0.000 0.919 68 L HN 0.515 nan 8.230 nan 0.000 0.443 69 G N -0.693 108.236 108.800 0.214 0.000 2.404 69 G HA2 -0.242 3.719 3.960 0.001 0.000 0.215 69 G HA3 -0.242 3.719 3.960 0.001 0.000 0.215 69 G C 1.691 176.718 174.900 0.213 0.000 1.174 69 G CA 0.693 45.915 45.100 0.204 0.000 0.780 69 G HN 0.483 nan 8.290 nan 0.000 0.537 70 A N 0.151 123.101 122.820 0.215 0.000 1.969 70 A HA 0.133 4.453 4.320 0.001 0.000 0.218 70 A C 2.132 179.919 177.584 0.338 0.000 1.169 70 A CA 1.393 53.574 52.037 0.238 0.000 0.635 70 A CB -0.472 18.696 19.000 0.279 0.000 0.810 70 A HN 0.394 nan 8.150 nan 0.000 0.445 71 F N 0.504 120.573 119.950 0.198 0.000 2.113 71 F HA -0.110 4.418 4.527 0.001 0.000 0.297 71 F C 2.681 178.502 175.800 0.035 0.000 1.103 71 F CA 1.735 59.820 58.000 0.142 0.000 1.248 71 F CB -0.402 38.629 39.000 0.051 0.000 0.999 71 F HN 0.225 nan 8.300 nan 0.000 0.475 72 S N 0.185 116.044 115.700 0.264 0.000 2.351 72 S HA -0.244 4.227 4.470 0.001 0.000 0.220 72 S C 1.872 176.455 174.600 -0.029 0.000 1.035 72 S CA 1.915 60.198 58.200 0.139 0.000 1.031 72 S CB -0.718 62.781 63.200 0.497 0.000 0.928 72 S HN 0.487 nan 8.310 nan 0.000 0.433 73 D N 0.524 120.955 120.400 0.051 0.000 2.172 73 D HA -0.099 4.542 4.640 0.001 0.000 0.196 73 D C 1.958 178.232 176.300 -0.043 0.000 0.999 73 D CA 1.355 55.361 54.000 0.010 0.000 0.856 73 D CB -0.917 39.888 40.800 0.008 0.000 0.934 73 D HN 0.572 nan 8.370 nan 0.000 0.453 74 G N 0.423 109.147 108.800 -0.127 0.000 2.471 74 G HA2 -0.135 3.825 3.960 0.001 0.000 0.219 74 G HA3 -0.135 3.825 3.960 0.001 0.000 0.219 74 G C 1.701 176.478 174.900 -0.205 0.000 1.125 74 G CA -0.061 44.925 45.100 -0.189 0.000 0.775 74 G HN 0.269 nan 8.290 nan 0.000 0.548 75 L N 0.470 121.480 121.223 -0.355 0.000 2.362 75 L HA 0.026 4.367 4.340 0.001 0.000 0.219 75 L C 2.842 179.532 176.870 -0.301 0.000 1.134 75 L CA 0.689 55.275 54.840 -0.423 0.000 0.807 75 L CB -0.168 41.517 42.059 -0.624 0.000 0.927 75 L HN 0.318 nan 8.230 nan 0.000 0.447 76 A N -1.550 121.105 122.820 -0.275 0.000 2.307 76 A HA 0.015 4.336 4.320 0.001 0.000 0.218 76 A C 0.402 177.590 177.584 -0.660 0.000 1.228 76 A CA 0.200 51.989 52.037 -0.412 0.000 0.857 76 A CB -0.531 18.208 19.000 -0.434 0.000 0.897 76 A HN 0.508 nan 8.150 nan 0.000 0.495 77 H N -1.154 117.803 119.070 -0.189 0.000 2.924 77 H HA 0.306 4.863 4.556 0.001 0.000 0.229 77 H C 0.785 176.017 175.328 -0.161 0.000 1.345 77 H CA -0.377 55.569 56.048 -0.171 0.000 1.044 77 H CB 0.089 29.731 29.762 -0.201 0.000 2.221 77 H HN 0.230 nan 8.280 nan 0.000 0.574 78 L N 0.807 121.967 121.223 -0.104 0.000 2.353 78 L HA -0.157 4.184 4.340 0.001 0.000 0.220 78 L C 1.649 178.475 176.870 -0.074 0.000 1.133 78 L CA 1.266 56.040 54.840 -0.109 0.000 0.798 78 L CB -0.142 41.822 42.059 -0.158 0.000 0.922 78 L HN 0.584 nan 8.230 nan 0.000 0.445 79 D N 0.538 120.901 120.400 -0.062 0.000 2.269 79 D HA -0.159 4.481 4.640 0.001 0.000 0.208 79 D C 0.483 176.765 176.300 -0.031 0.000 0.963 79 D CA 0.823 54.795 54.000 -0.047 0.000 0.864 79 D CB -0.285 40.487 40.800 -0.046 0.000 0.936 79 D HN 0.677 nan 8.370 nan 0.000 0.505 80 N N -0.204 118.480 118.700 -0.026 0.000 2.732 80 N HA 0.063 4.804 4.740 0.001 0.000 0.230 80 N C 0.416 175.891 175.510 -0.058 0.000 1.487 80 N CA -0.413 52.612 53.050 -0.043 0.000 0.765 80 N CB 0.635 39.092 38.487 -0.051 0.000 1.384 80 N HN -0.212 nan 8.380 nan 0.000 0.530 81 L N 0.302 121.512 121.223 -0.023 0.000 2.131 81 L HA -0.002 4.338 4.340 0.001 0.000 0.210 81 L C 2.186 179.089 176.870 0.056 0.000 1.092 81 L CA 1.471 56.340 54.840 0.048 0.000 0.759 81 L CB -0.982 41.154 42.059 0.128 0.000 0.903 81 L HN 0.450 nan 8.230 nan 0.000 0.435 82 K N 0.472 120.851 120.400 -0.035 0.000 1.987 82 K HA -0.125 4.195 4.320 0.001 0.000 0.216 82 K C 2.107 178.648 176.600 -0.099 0.000 1.051 82 K CA 1.642 57.861 56.287 -0.113 0.000 0.942 82 K CB -1.183 31.165 32.500 -0.255 0.000 0.722 82 K HN 0.316 nan 8.250 nan 0.000 0.444 83 G N -0.876 107.851 108.800 -0.121 0.000 2.432 83 G HA2 -0.230 3.730 3.960 0.001 0.000 0.219 83 G HA3 -0.230 3.730 3.960 0.001 0.000 0.219 83 G C 1.568 176.362 174.900 -0.177 0.000 1.135 83 G CA 1.477 46.501 45.100 -0.126 0.000 0.767 83 G HN 0.329 nan 8.290 nan 0.000 0.550 84 T N 0.694 115.095 114.554 -0.256 0.000 2.708 84 T HA -0.049 4.302 4.350 0.001 0.000 0.266 84 T C 1.504 175.899 174.700 -0.509 0.000 1.037 84 T CA 0.899 62.712 62.100 -0.479 0.000 1.146 84 T CB -0.256 68.229 68.868 -0.638 0.000 0.865 84 T HN 0.254 nan 8.240 nan 0.000 0.435 85 F N 0.581 120.452 119.950 -0.130 0.000 2.641 85 F HA 0.526 5.053 4.527 0.001 0.000 0.302 85 F C 1.890 177.656 175.800 -0.057 0.000 1.098 85 F CA -0.658 57.281 58.000 -0.101 0.000 1.318 85 F CB -0.490 38.430 39.000 -0.134 0.000 1.035 85 F HN 0.077 nan 8.300 nan 0.000 0.551 86 A N 0.089 122.946 122.820 0.062 0.000 1.883 86 A HA -0.203 4.117 4.320 0.001 0.000 0.217 86 A C 2.325 179.955 177.584 0.077 0.000 1.186 86 A CA 2.601 54.676 52.037 0.063 0.000 0.624 86 A CB -1.103 17.902 19.000 0.009 0.000 0.822 86 A HN 0.319 nan 8.150 nan 0.000 0.444 87 T N 0.391 114.973 114.554 0.047 0.000 2.708 87 T HA -0.069 4.281 4.350 0.001 0.000 0.266 87 T C 1.838 176.599 174.700 0.101 0.000 1.037 87 T CA 1.404 63.535 62.100 0.051 0.000 1.146 87 T CB -0.389 68.491 68.868 0.019 0.000 0.865 87 T HN 0.346 nan 8.240 nan 0.000 0.435 88 L N 0.919 122.232 121.223 0.149 0.000 2.083 88 L HA -0.125 4.216 4.340 0.001 0.000 0.209 88 L C 2.903 179.954 176.870 0.302 0.000 1.083 88 L CA 1.123 56.116 54.840 0.254 0.000 0.752 88 L CB -0.593 41.652 42.059 0.310 0.000 0.899 88 L HN 0.309 nan 8.230 nan 0.000 0.433 89 S N -0.070 115.753 115.700 0.206 0.000 2.356 89 S HA -0.220 4.251 4.470 0.001 0.000 0.223 89 S C 1.785 176.488 174.600 0.173 0.000 1.032 89 S CA 1.620 59.955 58.200 0.225 0.000 1.005 89 S CB -0.116 63.216 63.200 0.221 0.000 0.867 89 S HN 0.476 nan 8.310 nan 0.000 0.449 90 E N 0.305 120.572 120.200 0.112 0.000 2.153 90 E HA -0.126 4.224 4.350 0.001 0.000 0.194 90 E C 2.082 178.676 176.600 -0.009 0.000 0.988 90 E CA 1.171 57.594 56.400 0.039 0.000 0.811 90 E CB -0.263 29.466 29.700 0.049 0.000 0.746 90 E HN 0.447 nan 8.360 nan 0.000 0.466 91 L N 0.330 121.579 121.223 0.044 0.000 2.072 91 L HA -0.131 4.210 4.340 0.001 0.000 0.205 91 L C 1.934 178.762 176.870 -0.070 0.000 1.079 91 L CA 1.830 56.660 54.840 -0.016 0.000 0.752 91 L CB -0.169 41.896 42.059 0.011 0.000 0.906 91 L HN 0.040 nan 8.230 nan 0.000 0.436 92 H N -2.298 116.783 119.070 0.019 0.000 2.457 92 H HA -0.132 4.424 4.556 0.001 0.000 0.294 92 H C 2.248 177.529 175.328 -0.079 0.000 1.064 92 H CA 1.538 57.643 56.048 0.096 0.000 1.330 92 H CB -0.330 29.689 29.762 0.429 0.000 1.395 92 H HN 0.531 nan 8.280 nan 0.000 0.541 93 C N 0.337 119.441 119.300 -0.326 0.000 2.739 93 C HA -0.074 4.387 4.460 0.001 0.000 0.285 93 C C 2.174 176.902 174.990 -0.437 0.000 1.301 93 C CA 0.883 59.443 59.018 -0.764 0.000 1.700 93 C CB -0.414 26.550 27.740 -1.293 0.000 2.147 93 C HN 0.544 nan 8.230 nan 0.000 0.510 94 D N 0.423 120.622 120.400 -0.335 0.000 2.178 94 D HA -0.066 4.574 4.640 0.001 0.000 0.202 94 D C 2.160 178.177 176.300 -0.471 0.000 0.974 94 D CA 1.246 55.084 54.000 -0.271 0.000 0.841 94 D CB -0.275 40.483 40.800 -0.070 0.000 0.953 94 D HN 0.645 nan 8.370 nan 0.000 0.478 95 K N -0.285 119.856 120.400 -0.431 0.000 2.225 95 K HA 0.232 4.552 4.320 0.001 0.000 0.204 95 K C 2.171 178.502 176.600 -0.447 0.000 1.047 95 K CA 0.064 56.121 56.287 -0.382 0.000 0.970 95 K CB 0.280 32.672 32.500 -0.181 0.000 0.939 95 K HN -0.001 nan 8.250 nan 0.000 0.472 96 L N 0.498 121.511 121.223 -0.350 0.000 2.341 96 L HA 0.068 4.409 4.340 0.001 0.000 0.214 96 L C -0.184 176.632 176.870 -0.090 0.000 1.115 96 L CA 0.199 54.910 54.840 -0.215 0.000 0.820 96 L CB -0.540 41.367 42.059 -0.254 0.000 0.944 96 L HN 0.349 nan 8.230 nan 0.000 0.452 97 H N -0.569 118.492 119.070 -0.014 0.000 2.677 97 H HA -0.102 4.454 4.556 0.001 0.000 0.321 97 H C -0.426 174.962 175.328 0.099 0.000 1.171 97 H CA 0.098 56.173 56.048 0.046 0.000 1.139 97 H CB -1.959 27.838 29.762 0.059 0.000 1.515 97 H HN 0.073 nan 8.280 nan 0.000 0.423 98 V N 1.431 121.409 119.914 0.105 0.000 2.407 98 V HA 0.058 4.178 4.120 0.001 0.000 0.278 98 V C 0.920 177.020 176.094 0.010 0.000 1.037 98 V CA -0.549 61.645 62.300 -0.178 0.000 0.900 98 V CB 1.916 33.553 31.823 -0.309 0.000 0.983 98 V HN 0.323 nan 8.190 nan 0.000 0.459 99 D N 6.930 127.335 120.400 0.009 0.000 2.417 99 D HA 0.158 4.798 4.640 0.001 0.000 0.250 99 D C -1.556 174.494 176.300 -0.416 0.000 1.166 99 D CA -1.793 52.167 54.000 -0.067 0.000 0.881 99 D CB 1.810 42.638 40.800 0.047 0.000 1.164 99 D HN 0.218 nan 8.370 nan 0.000 0.467 100 P HA -0.161 nan 4.420 nan 0.000 0.220 100 P C 0.900 177.984 177.300 -0.360 0.000 1.144 100 P CA 0.894 63.658 63.100 -0.560 0.000 0.800 100 P CB 0.263 31.725 31.700 -0.396 0.000 0.772 101 E N -0.100 119.960 120.200 -0.234 0.000 2.160 101 E HA -0.206 4.144 4.350 0.001 0.000 0.195 101 E C 1.788 178.297 176.600 -0.152 0.000 0.991 101 E CA 1.263 57.588 56.400 -0.125 0.000 0.810 101 E CB -0.895 28.774 29.700 -0.052 0.000 0.742 101 E HN 0.148 nan 8.360 nan 0.000 0.466 102 N N -0.334 118.208 118.700 -0.263 0.000 2.149 102 N HA -0.167 4.573 4.740 0.001 0.000 0.188 102 N C 1.415 176.823 175.510 -0.170 0.000 1.019 102 N CA 1.263 54.177 53.050 -0.227 0.000 0.857 102 N CB -0.332 37.979 38.487 -0.293 0.000 0.997 102 N HN 0.252 nan 8.380 nan 0.000 0.426 103 F N 1.411 121.322 119.950 -0.066 0.000 2.186 103 F HA -0.011 4.517 4.527 0.001 0.000 0.299 103 F C 2.419 178.176 175.800 -0.071 0.000 1.090 103 F CA 0.684 58.630 58.000 -0.090 0.000 1.307 103 F CB -0.605 38.309 39.000 -0.142 0.000 1.019 103 F HN -0.046 nan 8.300 nan 0.000 0.489 104 R N 0.028 120.580 120.500 0.086 0.000 2.090 104 R HA -0.030 4.311 4.340 0.001 0.000 0.228 104 R C 2.204 178.491 176.300 -0.021 0.000 1.110 104 R CA 0.885 57.006 56.100 0.035 0.000 0.973 104 R CB -0.535 29.772 30.300 0.011 0.000 0.869 104 R HN 0.295 nan 8.270 nan 0.000 0.440 105 L N 0.303 121.467 121.223 -0.098 0.000 2.056 105 L HA -0.164 4.177 4.340 0.001 0.000 0.207 105 L C 2.294 179.118 176.870 -0.076 0.000 1.078 105 L CA 0.689 55.385 54.840 -0.240 0.000 0.749 105 L CB -0.388 41.387 42.059 -0.473 0.000 0.901 105 L HN 0.187 nan 8.230 nan 0.000 0.433 106 L N 0.280 121.499 121.223 -0.007 0.000 2.083 106 L HA -0.071 4.269 4.340 0.001 0.000 0.209 106 L C 2.324 179.200 176.870 0.010 0.000 1.083 106 L CA 1.999 56.857 54.840 0.031 0.000 0.752 106 L CB -0.994 41.103 42.059 0.063 0.000 0.899 106 L HN 0.130 nan 8.230 nan 0.000 0.433 107 G N -0.828 107.985 108.800 0.022 0.000 2.418 107 G HA2 -0.309 3.652 3.960 0.001 0.000 0.217 107 G HA3 -0.309 3.652 3.960 0.001 0.000 0.217 107 G C 1.442 176.377 174.900 0.057 0.000 1.158 107 G CA 0.803 45.922 45.100 0.031 0.000 0.771 107 G HN 0.436 nan 8.290 nan 0.000 0.545 108 N N 0.415 119.154 118.700 0.066 0.000 2.069 108 N HA -0.112 4.629 4.740 0.001 0.000 0.191 108 N C 2.351 177.919 175.510 0.096 0.000 1.031 108 N CA 1.217 54.326 53.050 0.098 0.000 0.852 108 N CB -0.687 37.871 38.487 0.119 0.000 1.018 108 N HN 0.188 nan 8.380 nan 0.000 0.423 109 V N 1.251 121.224 119.914 0.098 0.000 2.295 109 V HA -0.185 3.935 4.120 0.001 0.000 0.246 109 V C 2.374 178.472 176.094 0.007 0.000 1.049 109 V CA 1.131 63.471 62.300 0.067 0.000 1.024 109 V CB -0.591 31.281 31.823 0.082 0.000 0.648 109 V HN 0.204 nan 8.190 nan 0.000 0.447 110 L N 0.040 121.255 121.223 -0.014 0.000 2.012 110 L HA -0.150 4.191 4.340 0.001 0.000 0.210 110 L C 2.376 179.220 176.870 -0.044 0.000 1.073 110 L CA 1.922 56.731 54.840 -0.051 0.000 0.748 110 L CB -0.525 41.461 42.059 -0.121 0.000 0.891 110 L HN 0.144 nan 8.230 nan 0.000 0.431 111 V N -1.325 118.600 119.914 0.017 0.000 2.392 111 V HA -0.370 3.751 4.120 0.001 0.000 0.249 111 V C 2.615 178.638 176.094 -0.118 0.000 1.059 111 V CA 1.899 64.217 62.300 0.030 0.000 1.051 111 V CB -0.908 31.033 31.823 0.196 0.000 0.658 111 V HN 0.645 nan 8.190 nan 0.000 0.455 112 C N -0.782 118.490 119.300 -0.046 0.000 2.446 112 C HA -0.073 4.388 4.460 0.001 0.000 0.277 112 C C 2.748 177.681 174.990 -0.094 0.000 1.275 112 C CA 0.769 59.753 59.018 -0.057 0.000 1.727 112 C CB -0.699 27.029 27.740 -0.020 0.000 2.010 112 C HN 0.451 nan 8.230 nan 0.000 0.486 113 V N 1.038 120.901 119.914 -0.085 0.000 2.343 113 V HA -0.215 3.906 4.120 0.001 0.000 0.247 113 V C 2.306 178.338 176.094 -0.105 0.000 1.051 113 V CA 1.810 64.076 62.300 -0.055 0.000 1.036 113 V CB -0.635 31.151 31.823 -0.061 0.000 0.654 113 V HN 0.547 nan 8.190 nan 0.000 0.451 114 L N 0.046 121.124 121.223 -0.241 0.000 2.083 114 L HA -0.147 4.194 4.340 0.001 0.000 0.209 114 L C 2.723 179.303 176.870 -0.484 0.000 1.083 114 L CA 1.467 56.123 54.840 -0.308 0.000 0.752 114 L CB -0.790 40.916 42.059 -0.587 0.000 0.899 114 L HN 0.362 nan 8.230 nan 0.000 0.433 115 A N -0.993 121.385 122.820 -0.737 0.000 1.877 115 A HA -0.274 4.046 4.320 0.001 0.000 0.216 115 A C 2.256 179.819 177.584 -0.035 0.000 1.186 115 A CA 1.677 53.475 52.037 -0.399 0.000 0.620 115 A CB -0.935 17.964 19.000 -0.168 0.000 0.822 115 A HN 0.503 nan 8.150 nan 0.000 0.443 116 H N -2.140 116.850 119.070 -0.132 0.000 2.357 116 H HA -0.178 4.378 4.556 0.001 0.000 0.301 116 H C 2.195 177.458 175.328 -0.109 0.000 1.082 116 H CA 1.603 57.598 56.048 -0.089 0.000 1.342 116 H CB -0.196 29.516 29.762 -0.084 0.000 1.389 116 H HN 0.719 nan 8.280 nan 0.000 0.511 117 H N -0.235 118.666 119.070 -0.283 0.000 2.357 117 H HA -0.116 4.441 4.556 0.001 0.000 0.301 117 H C 1.367 176.347 175.328 -0.580 0.000 1.082 117 H CA 1.579 57.304 56.048 -0.538 0.000 1.342 117 H CB -0.094 29.240 29.762 -0.713 0.000 1.389 117 H HN 0.320 nan 8.280 nan 0.000 0.511 118 F N 0.301 120.208 119.950 -0.070 0.000 2.754 118 F HA 0.195 4.723 4.527 0.001 0.000 0.297 118 F C 1.940 177.731 175.800 -0.014 0.000 1.122 118 F CA 0.587 58.565 58.000 -0.036 0.000 1.400 118 F CB -0.006 39.054 39.000 0.099 0.000 1.117 118 F HN 0.385 nan 8.300 nan 0.000 0.587 119 G N 1.715 110.580 108.800 0.108 0.000 2.566 119 G HA2 -0.403 3.557 3.960 0.001 0.000 0.280 119 G HA3 -0.403 3.557 3.960 0.001 0.000 0.280 119 G C 1.217 176.226 174.900 0.182 0.000 1.225 119 G CA 0.455 45.615 45.100 0.100 0.000 0.966 119 G HN 0.413 nan 8.290 nan 0.000 0.560 120 K N 0.907 121.389 120.400 0.136 0.000 2.442 120 K HA -0.033 4.287 4.320 0.001 0.000 0.198 120 K C 1.962 178.658 176.600 0.160 0.000 1.044 120 K CA 1.756 58.127 56.287 0.140 0.000 0.948 120 K CB -0.009 32.547 32.500 0.094 0.000 0.762 120 K HN 0.632 nan 8.250 nan 0.000 0.472 121 E N 0.788 121.102 120.200 0.190 0.000 2.268 121 E HA -0.126 4.225 4.350 0.001 0.000 0.195 121 E C -0.266 176.451 176.600 0.194 0.000 0.995 121 E CA 0.268 56.773 56.400 0.176 0.000 0.836 121 E CB 0.040 29.860 29.700 0.200 0.000 0.763 121 E HN 0.316 nan 8.360 nan 0.000 0.491 122 F N 2.702 122.707 119.950 0.091 0.000 2.626 122 F HA 0.080 4.608 4.527 0.001 0.000 0.353 122 F C 0.307 176.159 175.800 0.087 0.000 1.230 122 F CA -0.308 57.730 58.000 0.063 0.000 1.298 122 F CB -0.429 38.629 39.000 0.096 0.000 1.670 122 F HN -0.184 nan 8.300 nan 0.000 0.633 123 T N 1.480 116.019 114.554 -0.024 0.000 2.748 123 T HA 0.143 4.494 4.350 0.001 0.000 0.304 123 T C -1.558 173.087 174.700 -0.093 0.000 1.041 123 T CA -1.233 60.865 62.100 -0.003 0.000 1.033 123 T CB 0.877 69.777 68.868 0.054 0.000 0.995 123 T HN 0.179 nan 8.240 nan 0.000 0.536 124 P HA 0.006 nan 4.420 nan 0.000 0.215 124 P C -1.470 175.822 177.300 -0.014 0.000 1.153 124 P CA 1.158 64.250 63.100 -0.013 0.000 0.853 124 P CB -1.080 30.634 31.700 0.022 0.000 0.788 125 P HA -0.086 nan 4.420 nan 0.000 0.218 125 P C 1.512 178.926 177.300 0.188 0.000 1.149 125 P CA 0.985 64.174 63.100 0.150 0.000 0.817 125 P CB -0.360 31.453 31.700 0.188 0.000 0.785 126 V N -0.117 119.822 119.914 0.042 0.000 2.358 126 V HA -0.252 3.869 4.120 0.001 0.000 0.246 126 V C 2.665 178.639 176.094 -0.199 0.000 1.047 126 V CA 1.792 64.030 62.300 -0.104 0.000 1.035 126 V CB -1.152 30.520 31.823 -0.252 0.000 0.658 126 V HN 0.193 nan 8.190 nan 0.000 0.452 127 Q N 0.146 119.650 119.800 -0.493 0.000 2.050 127 Q HA -0.220 4.121 4.340 0.001 0.000 0.202 127 Q C 2.294 178.326 176.000 0.053 0.000 0.980 127 Q CA 2.033 57.635 55.803 -0.334 0.000 0.840 127 Q CB -0.295 28.307 28.738 -0.226 0.000 0.898 127 Q HN 0.603 nan 8.270 nan 0.000 0.424 128 A N 0.944 123.790 122.820 0.044 0.000 1.917 128 A HA -0.197 4.123 4.320 0.001 0.000 0.219 128 A C 2.298 179.940 177.584 0.098 0.000 1.182 128 A CA 1.959 54.048 52.037 0.087 0.000 0.633 128 A CB -1.048 18.002 19.000 0.083 0.000 0.819 128 A HN 0.591 nan 8.150 nan 0.000 0.448 129 A N -1.670 121.204 122.820 0.090 0.000 1.877 129 A HA -0.101 4.220 4.320 0.001 0.000 0.216 129 A C 2.085 179.653 177.584 -0.026 0.000 1.186 129 A CA 1.587 53.634 52.037 0.018 0.000 0.620 129 A CB -0.799 18.174 19.000 -0.045 0.000 0.822 129 A HN 0.591 nan 8.150 nan 0.000 0.443 130 Y N -0.384 119.951 120.300 0.059 0.000 2.439 130 Y HA -0.134 4.416 4.550 0.001 0.000 0.292 130 Y C 2.761 178.753 175.900 0.154 0.000 1.130 130 Y CA 1.399 59.588 58.100 0.148 0.000 1.254 130 Y CB 0.043 38.673 38.460 0.283 0.000 1.000 130 Y HN 0.285 nan 8.280 nan 0.000 0.554 131 Q N 0.605 120.551 119.800 0.243 0.000 2.079 131 Q HA -0.166 4.175 4.340 0.001 0.000 0.200 131 Q C 1.932 178.006 176.000 0.122 0.000 0.974 131 Q CA 1.446 57.358 55.803 0.181 0.000 0.840 131 Q CB -0.125 28.700 28.738 0.144 0.000 0.898 131 Q HN 0.472 nan 8.270 nan 0.000 0.430 132 K N -0.379 120.070 120.400 0.082 0.000 2.148 132 K HA -0.063 4.258 4.320 0.001 0.000 0.204 132 K C 2.146 178.760 176.600 0.023 0.000 1.050 132 K CA 1.028 57.343 56.287 0.048 0.000 0.942 132 K CB 0.046 32.566 32.500 0.034 0.000 0.724 132 K HN -0.010 nan 8.250 nan 0.000 0.446 133 V N 1.374 121.287 119.914 -0.000 0.000 2.270 133 V HA -0.218 3.902 4.120 0.001 0.000 0.245 133 V C 2.379 178.517 176.094 0.074 0.000 1.043 133 V CA 1.871 64.146 62.300 -0.041 0.000 1.014 133 V CB -0.431 31.296 31.823 -0.161 0.000 0.645 133 V HN 0.229 nan 8.190 nan 0.000 0.447 134 V N -0.738 119.300 119.914 0.207 0.000 2.515 134 V HA -0.101 4.019 4.120 0.001 0.000 0.250 134 V C 2.449 178.618 176.094 0.125 0.000 1.058 134 V CA 1.814 64.266 62.300 0.253 0.000 1.064 134 V CB -1.347 30.614 31.823 0.230 0.000 0.675 134 V HN 0.376 nan 8.190 nan 0.000 0.461 135 A N 1.420 124.295 122.820 0.092 0.000 1.898 135 A HA 0.092 4.412 4.320 0.001 0.000 0.216 135 A C 2.379 179.979 177.584 0.027 0.000 1.181 135 A CA 1.859 53.931 52.037 0.058 0.000 0.620 135 A CB -1.429 17.607 19.000 0.059 0.000 0.819 135 A HN 0.686 nan 8.150 nan 0.000 0.442 136 G N -0.841 107.968 108.800 0.014 0.000 2.421 136 G HA2 -0.017 3.944 3.960 0.001 0.000 0.217 136 G HA3 -0.017 3.944 3.960 0.001 0.000 0.217 136 G C 1.452 176.319 174.900 -0.055 0.000 1.143 136 G CA 1.113 46.206 45.100 -0.011 0.000 0.784 136 G HN 0.297 nan 8.290 nan 0.000 0.541 137 V N 1.368 121.228 119.914 -0.091 0.000 2.379 137 V HA -0.063 4.058 4.120 0.001 0.000 0.245 137 V C 3.279 179.175 176.094 -0.331 0.000 1.044 137 V CA 1.867 64.008 62.300 -0.265 0.000 1.036 137 V CB -0.608 31.079 31.823 -0.228 0.000 0.664 137 V HN 0.449 nan 8.190 nan 0.000 0.453 138 A N 0.528 123.257 122.820 -0.153 0.000 1.877 138 A HA -0.272 4.048 4.320 0.001 0.000 0.216 138 A C 2.118 179.648 177.584 -0.089 0.000 1.186 138 A CA 2.205 54.176 52.037 -0.109 0.000 0.620 138 A CB -0.809 18.216 19.000 0.042 0.000 0.822 138 A HN 0.565 nan 8.150 nan 0.000 0.443 139 N N 0.503 119.180 118.700 -0.039 0.000 2.120 139 N HA -0.110 4.630 4.740 0.001 0.000 0.188 139 N C 1.738 177.266 175.510 0.030 0.000 1.024 139 N CA 1.954 55.011 53.050 0.012 0.000 0.852 139 N CB -0.450 38.056 38.487 0.032 0.000 1.003 139 N HN 0.366 nan 8.380 nan 0.000 0.424 140 A N 0.516 123.317 122.820 -0.031 0.000 1.898 140 A HA -0.005 4.316 4.320 0.001 0.000 0.216 140 A C 2.445 180.025 177.584 -0.006 0.000 1.181 140 A CA 0.850 52.891 52.037 0.007 0.000 0.620 140 A CB -0.707 18.324 19.000 0.051 0.000 0.819 140 A HN 0.358 nan 8.150 nan 0.000 0.442 141 L N -1.037 120.046 121.223 -0.234 0.000 2.201 141 L HA -0.120 4.221 4.340 0.001 0.000 0.212 141 L C 2.852 179.704 176.870 -0.030 0.000 1.105 141 L CA 0.865 55.494 54.840 -0.351 0.000 0.775 141 L CB -0.239 41.161 42.059 -1.098 0.000 0.913 141 L HN 0.449 nan 8.230 nan 0.000 0.440 142 A N -1.859 120.973 122.820 0.021 0.000 2.081 142 A HA -0.171 4.150 4.320 0.001 0.000 0.214 142 A C 2.127 179.843 177.584 0.219 0.000 1.158 142 A CA 0.401 52.469 52.037 0.051 0.000 0.724 142 A CB -0.664 18.313 19.000 -0.038 0.000 0.826 142 A HN 0.399 nan 8.150 nan 0.000 0.463 143 H N 0.589 119.731 119.070 0.120 0.000 2.431 143 H HA -0.098 4.458 4.556 0.001 0.000 0.297 143 H C 0.555 175.993 175.328 0.183 0.000 1.115 143 H CA 1.600 57.724 56.048 0.126 0.000 1.277 143 H CB 0.236 30.047 29.762 0.081 0.000 1.372 143 H HN 0.191 nan 8.280 nan 0.000 0.516 144 K N 0.480 121.096 120.400 0.361 0.000 2.410 144 K HA 0.019 4.340 4.320 0.001 0.000 0.200 144 K C -0.481 176.292 176.600 0.289 0.000 1.023 144 K CA -0.239 56.219 56.287 0.285 0.000 1.149 144 K CB -0.308 32.333 32.500 0.234 0.000 0.859 144 K HN 0.195 nan 8.250 nan 0.000 0.514 145 Y N 1.650 122.028 120.300 0.130 0.000 2.411 145 Y HA 0.073 4.623 4.550 0.001 0.000 0.333 145 Y C 1.116 177.085 175.900 0.115 0.000 1.186 145 Y CA -0.219 57.939 58.100 0.096 0.000 1.381 145 Y CB 0.436 38.932 38.460 0.061 0.000 1.273 145 Y HN 0.277 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.130 119.070 0.100 0.000 2.539 146 H HA 0.000 4.557 4.556 0.001 0.000 0.296 146 H CA 0.000 56.086 56.048 0.063 0.000 1.023 146 H CB 0.000 29.778 29.762 0.026 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496