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 1yq4_1_C DATA FIRST_RESID 2 DATA SEQUENCE ATTAKEEMAR FWEKNTKSSR PLSPHISIYK WSLPMAMSIT HRGTGVALSL DATA SEQUENCE GVSLFSLAAL LLPEQFPHYV AVVKSLSLSP ALIYSAKFAL VFPLSYHTWN DATA SEQUENCE GIRHLVWDMG KGFKLSQVEQ SGVVVLILTL LSSAGIAAIS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.003 0.000 1.274 2 A CA 0.000 52.038 52.037 0.001 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 3 T N -0.324 114.232 114.554 0.004 0.000 2.807 3 T HA 0.668 5.017 4.350 -0.000 0.000 0.279 3 T C 0.316 175.019 174.700 0.005 0.000 0.993 3 T CA 0.179 62.283 62.100 0.007 0.000 0.970 3 T CB 1.060 69.934 68.868 0.010 0.000 0.950 3 T HN 1.836 nan 8.240 nan 0.000 0.441 4 T N 0.386 114.945 114.554 0.008 0.000 2.813 4 T HA 0.488 4.837 4.350 -0.000 0.000 0.297 4 T C 1.808 176.512 174.700 0.007 0.000 1.036 4 T CA -0.296 61.807 62.100 0.006 0.000 1.044 4 T CB 0.565 69.439 68.868 0.009 0.000 0.993 4 T HN 0.858 nan 8.240 nan 0.000 0.535 5 A N 1.718 124.539 122.820 0.001 0.000 1.908 5 A HA -0.091 4.228 4.320 -0.000 0.000 0.218 5 A C 2.401 179.992 177.584 0.011 0.000 1.181 5 A CA 1.714 53.749 52.037 -0.004 0.000 0.627 5 A CB -0.847 18.147 19.000 -0.011 0.000 0.818 5 A HN 0.953 nan 8.150 nan 0.000 0.445 6 K N -0.396 120.016 120.400 0.020 0.000 2.057 6 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 6 K C 1.996 178.627 176.600 0.052 0.000 1.049 6 K CA 1.660 57.970 56.287 0.039 0.000 0.931 6 K CB -0.208 32.311 32.500 0.033 0.000 0.714 6 K HN 0.641 nan 8.250 nan 0.000 0.440 7 E N 0.875 121.098 120.200 0.039 0.000 2.051 7 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 7 E C 1.989 178.623 176.600 0.055 0.000 0.991 7 E CA 1.269 57.697 56.400 0.045 0.000 0.799 7 E CB 0.022 29.740 29.700 0.031 0.000 0.748 7 E HN 0.329 nan 8.360 nan 0.000 0.449 8 E N 0.448 120.670 120.200 0.038 0.000 2.058 8 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 8 E C 2.140 178.775 176.600 0.059 0.000 0.997 8 E CA 1.323 57.744 56.400 0.035 0.000 0.801 8 E CB -0.099 29.601 29.700 -0.001 0.000 0.746 8 E HN 0.262 nan 8.360 nan 0.000 0.450 9 M N 0.464 120.096 119.600 0.054 0.000 2.080 9 M HA -0.200 4.280 4.480 -0.000 0.000 0.260 9 M C 2.572 179.032 176.300 0.267 0.000 1.068 9 M CA 1.607 56.968 55.300 0.101 0.000 1.109 9 M CB -0.405 32.279 32.600 0.139 0.000 1.342 9 M HN 0.142 nan 8.290 nan 0.000 0.405 10 A N 1.416 124.373 122.820 0.229 0.000 1.908 10 A HA -0.205 4.114 4.320 -0.000 0.000 0.218 10 A C 2.172 179.885 177.584 0.215 0.000 1.181 10 A CA 2.049 54.235 52.037 0.248 0.000 0.627 10 A CB -0.808 18.280 19.000 0.147 0.000 0.818 10 A HN 0.646 nan 8.150 nan 0.000 0.445 11 R N -1.904 118.683 120.500 0.146 0.000 2.193 11 R HA 0.015 4.355 4.340 -0.000 0.000 0.213 11 R C 1.983 178.333 176.300 0.085 0.000 1.055 11 R CA 1.227 57.386 56.100 0.099 0.000 0.995 11 R CB -0.750 29.587 30.300 0.062 0.000 0.893 11 R HN 0.445 nan 8.270 nan 0.000 0.459 12 F N 1.283 121.184 119.950 -0.082 0.000 2.069 12 F HA -0.130 4.396 4.527 -0.001 0.000 0.298 12 F C 1.567 177.225 175.800 -0.237 0.000 1.113 12 F CA 1.350 59.211 58.000 -0.232 0.000 1.214 12 F CB -0.286 38.457 39.000 -0.427 0.000 0.978 12 F HN -0.060 nan 8.300 nan 0.000 0.474 13 W N 0.751 122.109 121.300 0.096 0.000 2.381 13 W HA -0.126 4.534 4.660 -0.001 0.000 0.301 13 W C 2.659 179.117 176.519 -0.102 0.000 1.205 13 W CA 1.063 58.383 57.345 -0.041 0.000 1.285 13 W CB -0.570 28.954 29.460 0.107 0.000 1.133 13 W HN 0.018 nan 8.180 nan 0.000 0.521 14 E N 1.360 121.666 120.200 0.177 0.000 2.038 14 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 14 E C 1.936 178.538 176.600 0.002 0.000 1.000 14 E CA 1.676 58.126 56.400 0.084 0.000 0.803 14 E CB -0.383 29.364 29.700 0.078 0.000 0.750 14 E HN 0.257 nan 8.360 nan 0.000 0.448 15 K N 0.162 120.530 120.400 -0.053 0.000 1.965 15 K HA -0.176 4.144 4.320 -0.000 0.000 0.218 15 K C 1.987 178.505 176.600 -0.136 0.000 1.048 15 K CA 1.783 58.013 56.287 -0.095 0.000 0.960 15 K CB -0.228 32.197 32.500 -0.124 0.000 0.732 15 K HN 0.039 nan 8.250 nan 0.000 0.444 16 N N 0.364 118.899 118.700 -0.274 0.000 2.094 16 N HA -0.172 4.568 4.740 -0.000 0.000 0.191 16 N C 1.896 177.331 175.510 -0.125 0.000 1.023 16 N CA 2.152 55.034 53.050 -0.281 0.000 0.857 16 N CB -0.806 37.327 38.487 -0.589 0.000 1.013 16 N HN 0.582 nan 8.380 nan 0.000 0.426 17 T N -0.342 114.188 114.554 -0.040 0.000 2.929 17 T HA -0.112 4.237 4.350 -0.000 0.000 0.271 17 T C 1.384 176.090 174.700 0.009 0.000 1.085 17 T CA 1.076 63.197 62.100 0.035 0.000 1.125 17 T CB -0.146 68.781 68.868 0.098 0.000 0.874 17 T HN 0.478 nan 8.240 nan 0.000 0.494 18 K N 1.458 121.853 120.400 -0.010 0.000 2.440 18 K HA 0.343 4.663 4.320 -0.000 0.000 0.206 18 K C 0.749 177.337 176.600 -0.019 0.000 1.025 18 K CA -0.416 55.866 56.287 -0.008 0.000 1.135 18 K CB 0.457 32.955 32.500 -0.003 0.000 0.856 18 K HN 0.373 nan 8.250 nan 0.000 0.502 19 S N 0.297 115.977 115.700 -0.033 0.000 2.738 19 S HA 0.200 4.670 4.470 -0.000 0.000 0.284 19 S C 0.681 175.267 174.600 -0.023 0.000 1.146 19 S CA -0.264 57.914 58.200 -0.037 0.000 0.997 19 S CB 1.358 64.520 63.200 -0.062 0.000 1.081 19 S HN 0.273 nan 8.310 nan 0.000 0.553 20 S N -0.677 115.011 115.700 -0.020 0.000 2.574 20 S HA 0.348 4.817 4.470 -0.000 0.000 0.242 20 S C 0.183 174.776 174.600 -0.011 0.000 0.982 20 S CA -0.785 57.408 58.200 -0.011 0.000 0.977 20 S CB -0.426 62.770 63.200 -0.007 0.000 0.814 20 S HN 0.633 nan 8.310 nan 0.000 0.464 21 R N 3.176 123.663 120.500 -0.022 0.000 2.389 21 R HA 0.395 4.735 4.340 -0.000 0.000 0.295 21 R C -2.158 174.138 176.300 -0.006 0.000 1.075 21 R CA -1.292 54.796 56.100 -0.020 0.000 1.005 21 R CB 0.230 30.504 30.300 -0.044 0.000 0.987 21 R HN 0.380 nan 8.270 nan 0.000 0.452 22 P HA 0.122 nan 4.420 nan 0.000 0.278 22 P C -1.039 176.283 177.300 0.036 0.000 1.258 22 P CA -0.645 62.470 63.100 0.024 0.000 0.811 22 P CB 0.844 32.559 31.700 0.025 0.000 1.063 23 L N 1.731 122.990 121.223 0.061 0.000 2.276 23 L HA 0.235 4.575 4.340 -0.000 0.000 0.286 23 L C 0.641 177.574 176.870 0.104 0.000 1.061 23 L CA 0.052 54.944 54.840 0.088 0.000 0.807 23 L CB 0.693 42.825 42.059 0.122 0.000 1.177 23 L HN 0.550 nan 8.230 nan 0.000 0.429 24 S N 6.310 122.072 115.700 0.102 0.000 2.568 24 S HA 0.380 4.850 4.470 -0.000 0.000 0.282 24 S C -2.201 172.496 174.600 0.162 0.000 1.338 24 S CA -0.949 57.313 58.200 0.104 0.000 1.045 24 S CB 0.018 63.271 63.200 0.089 0.000 0.873 24 S HN 0.601 nan 8.310 nan 0.000 0.516 25 P HA 0.244 nan 4.420 nan 0.000 0.272 25 P C 0.057 177.441 177.300 0.139 0.000 1.240 25 P CA -0.174 62.966 63.100 0.066 0.000 0.791 25 P CB 0.552 32.248 31.700 -0.007 0.000 0.978 26 H N 0.230 119.339 119.070 0.065 0.000 4.819 26 H HA 0.148 4.704 4.556 -0.000 0.000 0.100 26 H C 1.569 176.943 175.328 0.076 0.000 1.259 26 H CA -0.131 55.951 56.048 0.057 0.000 0.709 26 H CB -0.804 28.958 29.762 -0.000 0.000 1.480 26 H HN 0.155 nan 8.280 nan 0.000 0.183 27 I N 2.854 123.424 120.570 0.000 0.000 2.248 27 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 27 I C 2.391 178.534 176.117 0.044 0.000 1.107 27 I CA 1.961 63.293 61.300 0.053 0.000 1.373 27 I CB -0.583 37.504 38.000 0.144 0.000 1.055 27 I HN 0.558 nan 8.210 nan 0.000 0.418 28 S N 0.148 115.798 115.700 -0.084 0.000 2.453 28 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 28 S C 1.670 176.299 174.600 0.047 0.000 1.005 28 S CA 1.089 59.287 58.200 -0.003 0.000 0.949 28 S CB -0.707 62.458 63.200 -0.060 0.000 0.774 28 S HN 0.571 nan 8.310 nan 0.000 0.510 29 I N -4.001 116.599 120.570 0.051 0.000 4.288 29 I HA 0.493 4.662 4.170 -0.000 0.000 0.331 29 I C 0.217 176.371 176.117 0.061 0.000 1.322 29 I CA -1.079 60.257 61.300 0.060 0.000 1.149 29 I CB -0.418 37.607 38.000 0.041 0.000 1.112 29 I HN 0.056 nan 8.210 nan 0.000 0.403 30 Y N 3.432 123.714 120.300 -0.029 0.000 2.425 30 Y HA 0.279 4.828 4.550 -0.001 0.000 0.331 30 Y C 0.891 176.733 175.900 -0.097 0.000 1.157 30 Y CA -0.254 57.795 58.100 -0.084 0.000 1.372 30 Y CB 0.580 38.943 38.460 -0.161 0.000 1.253 30 Y HN 0.065 nan 8.280 nan 0.000 0.536 31 K N 5.389 125.462 120.400 -0.545 0.000 2.339 31 K HA 0.079 4.399 4.320 -0.000 0.000 0.286 31 K C -1.106 175.451 176.600 -0.073 0.000 1.050 31 K CA -0.305 55.857 56.287 -0.208 0.000 0.956 31 K CB 0.420 32.772 32.500 -0.247 0.000 0.990 31 K HN 0.632 nan 8.250 nan 0.000 0.475 32 W N 1.827 123.159 121.300 0.053 0.000 2.183 32 W HA 0.185 4.844 4.660 -0.000 0.000 0.348 32 W C 0.478 177.041 176.519 0.074 0.000 1.257 32 W CA 0.017 57.422 57.345 0.100 0.000 1.324 32 W CB 1.093 30.604 29.460 0.084 0.000 1.144 32 W HN 0.639 nan 8.180 nan 0.000 0.622 33 S N 0.262 116.182 115.700 0.366 0.000 2.618 33 S HA 0.365 4.834 4.470 -0.000 0.000 0.277 33 S C -0.195 174.561 174.600 0.260 0.000 1.138 33 S CA -0.799 57.541 58.200 0.235 0.000 0.844 33 S CB 1.434 64.729 63.200 0.158 0.000 1.127 33 S HN 0.428 nan 8.310 nan 0.000 0.474 34 L N 1.565 122.899 121.223 0.185 0.000 2.017 34 L HA 0.235 4.574 4.340 -0.000 0.000 0.208 34 L C -1.147 175.844 176.870 0.203 0.000 1.073 34 L CA 1.651 56.600 54.840 0.181 0.000 0.745 34 L CB -1.730 40.410 42.059 0.135 0.000 0.894 34 L HN 0.576 nan 8.230 nan 0.000 0.432 35 P HA -0.250 nan 4.420 nan 0.000 0.216 35 P C 2.072 179.488 177.300 0.192 0.000 1.157 35 P CA 1.895 65.093 63.100 0.163 0.000 0.880 35 P CB -0.179 31.586 31.700 0.108 0.000 0.791 36 M N -1.062 118.660 119.600 0.203 0.000 2.117 36 M HA -0.180 4.300 4.480 -0.000 0.000 0.262 36 M C 1.901 178.441 176.300 0.401 0.000 1.065 36 M CA 2.297 57.727 55.300 0.216 0.000 1.114 36 M CB -0.453 32.216 32.600 0.115 0.000 1.361 36 M HN -0.125 nan 8.290 nan 0.000 0.408 37 A N 0.057 123.181 122.820 0.508 0.000 1.930 37 A HA -0.142 4.177 4.320 -0.000 0.000 0.217 37 A C 1.992 179.758 177.584 0.304 0.000 1.175 37 A CA 1.511 53.818 52.037 0.449 0.000 0.627 37 A CB -0.609 18.544 19.000 0.254 0.000 0.815 37 A HN 0.619 nan 8.150 nan 0.000 0.443 38 M N -0.989 118.791 119.600 0.300 0.000 2.394 38 M HA -0.060 4.420 4.480 -0.000 0.000 0.264 38 M C 2.345 178.890 176.300 0.408 0.000 1.073 38 M CA 1.166 56.687 55.300 0.368 0.000 1.111 38 M CB -0.037 32.777 32.600 0.357 0.000 1.401 38 M HN 0.494 nan 8.290 nan 0.000 0.448 39 S N 0.638 116.539 115.700 0.335 0.000 2.377 39 S HA -0.019 4.451 4.470 -0.000 0.000 0.223 39 S C 1.730 176.546 174.600 0.360 0.000 1.030 39 S CA 0.732 59.133 58.200 0.335 0.000 0.970 39 S CB -0.024 63.320 63.200 0.240 0.000 0.830 39 S HN 0.514 nan 8.310 nan 0.000 0.473 40 I N 0.747 121.510 120.570 0.321 0.000 2.500 40 I HA -0.084 4.086 4.170 -0.000 0.000 0.252 40 I C 1.813 178.080 176.117 0.249 0.000 1.142 40 I CA 1.138 62.606 61.300 0.281 0.000 1.451 40 I CB -0.443 37.740 38.000 0.305 0.000 1.093 40 I HN 0.288 nan 8.210 nan 0.000 0.430 41 T N -0.131 114.564 114.554 0.236 0.000 2.833 41 T HA -0.239 4.111 4.350 -0.000 0.000 0.269 41 T C 1.819 176.677 174.700 0.263 0.000 1.054 41 T CA 1.214 63.387 62.100 0.122 0.000 1.135 41 T CB -0.485 68.335 68.868 -0.080 0.000 0.869 41 T HN 0.475 nan 8.240 nan 0.000 0.466 42 H N 0.981 120.282 119.070 0.385 0.000 2.421 42 H HA -0.003 4.552 4.556 -0.000 0.000 0.298 42 H C 2.596 178.124 175.328 0.334 0.000 1.087 42 H CA 1.422 57.733 56.048 0.439 0.000 1.330 42 H CB 0.137 30.112 29.762 0.355 0.000 1.388 42 H HN 0.260 nan 8.280 nan 0.000 0.526 43 R N -0.022 120.646 120.500 0.281 0.000 2.062 43 R HA -0.038 4.302 4.340 -0.000 0.000 0.226 43 R C 2.665 179.031 176.300 0.109 0.000 1.125 43 R CA 1.240 57.446 56.100 0.176 0.000 0.966 43 R CB -0.508 29.900 30.300 0.181 0.000 0.861 43 R HN 0.276 nan 8.270 nan 0.000 0.433 44 G N -0.287 108.579 108.800 0.109 0.000 2.418 44 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 44 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 44 G C 1.488 176.411 174.900 0.038 0.000 1.158 44 G CA 1.356 46.494 45.100 0.064 0.000 0.771 44 G HN 0.564 nan 8.290 nan 0.000 0.545 45 T N -0.993 113.600 114.554 0.065 0.000 2.777 45 T HA 0.067 4.417 4.350 -0.000 0.000 0.266 45 T C 2.473 177.113 174.700 -0.100 0.000 1.040 45 T CA 1.601 63.724 62.100 0.039 0.000 1.141 45 T CB -0.745 68.224 68.868 0.168 0.000 0.868 45 T HN 0.236 nan 8.240 nan 0.000 0.444 46 G N 1.253 109.987 108.800 -0.110 0.000 2.446 46 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.217 46 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.217 46 G C 1.675 176.455 174.900 -0.199 0.000 1.168 46 G CA 1.015 45.887 45.100 -0.379 0.000 0.771 46 G HN 0.472 nan 8.290 nan 0.000 0.551 47 V N 1.518 121.386 119.914 -0.077 0.000 2.343 47 V HA -0.139 3.981 4.120 -0.000 0.000 0.247 47 V C 3.316 179.375 176.094 -0.057 0.000 1.051 47 V CA 2.096 64.367 62.300 -0.047 0.000 1.036 47 V CB -0.823 30.996 31.823 -0.007 0.000 0.654 47 V HN 0.485 nan 8.190 nan 0.000 0.451 48 A N -0.537 122.250 122.820 -0.055 0.000 1.969 48 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 48 A C 2.196 179.735 177.584 -0.074 0.000 1.169 48 A CA 1.434 53.443 52.037 -0.046 0.000 0.635 48 A CB -0.440 18.545 19.000 -0.025 0.000 0.810 48 A HN 0.509 nan 8.150 nan 0.000 0.445 49 L N -0.807 120.338 121.223 -0.130 0.000 2.056 49 L HA -0.139 4.200 4.340 -0.000 0.000 0.207 49 L C 2.844 179.639 176.870 -0.125 0.000 1.078 49 L CA 1.399 56.146 54.840 -0.155 0.000 0.749 49 L CB -0.423 41.480 42.059 -0.260 0.000 0.901 49 L HN 0.309 nan 8.230 nan 0.000 0.433 50 S N -0.006 115.621 115.700 -0.121 0.000 2.368 50 S HA -0.084 4.385 4.470 -0.000 0.000 0.224 50 S C 1.934 176.506 174.600 -0.047 0.000 1.029 50 S CA 1.121 59.273 58.200 -0.081 0.000 0.988 50 S CB -0.212 62.946 63.200 -0.071 0.000 0.838 50 S HN 0.288 nan 8.310 nan 0.000 0.462 51 L N 0.698 121.897 121.223 -0.039 0.000 2.141 51 L HA -0.008 4.332 4.340 -0.000 0.000 0.209 51 L C 2.660 179.524 176.870 -0.011 0.000 1.094 51 L CA 1.054 55.883 54.840 -0.019 0.000 0.763 51 L CB -1.071 40.980 42.059 -0.014 0.000 0.908 51 L HN 0.380 nan 8.230 nan 0.000 0.437 52 G N -0.089 108.696 108.800 -0.025 0.000 2.414 52 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.215 52 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.215 52 G C 1.590 176.490 174.900 -0.001 0.000 1.188 52 G CA 0.669 45.759 45.100 -0.017 0.000 0.783 52 G HN 0.135 nan 8.290 nan 0.000 0.537 53 V N 1.124 121.020 119.914 -0.030 0.000 2.469 53 V HA -0.166 3.954 4.120 -0.000 0.000 0.251 53 V C 3.049 179.181 176.094 0.063 0.000 1.064 53 V CA 2.175 64.472 62.300 -0.006 0.000 1.066 53 V CB -0.202 31.594 31.823 -0.045 0.000 0.667 53 V HN 0.340 nan 8.190 nan 0.000 0.461 54 S N -0.621 115.097 115.700 0.030 0.000 2.436 54 S HA 0.085 4.554 4.470 -0.000 0.000 0.228 54 S C 1.791 176.412 174.600 0.037 0.000 1.014 54 S CA 0.807 59.024 58.200 0.028 0.000 0.950 54 S CB -0.079 63.125 63.200 0.006 0.000 0.784 54 S HN 0.465 nan 8.310 nan 0.000 0.504 55 L N -0.221 121.031 121.223 0.049 0.000 2.179 55 L HA 0.010 4.349 4.340 -0.000 0.000 0.208 55 L C 2.113 179.028 176.870 0.075 0.000 1.096 55 L CA 0.961 55.827 54.840 0.043 0.000 0.779 55 L CB -0.375 41.707 42.059 0.039 0.000 0.922 55 L HN 0.305 nan 8.230 nan 0.000 0.443 56 F N 1.231 121.147 119.950 -0.056 0.000 2.146 56 F HA -0.244 4.283 4.527 -0.001 0.000 0.298 56 F C 2.773 178.530 175.800 -0.070 0.000 1.096 56 F CA 1.691 59.649 58.000 -0.071 0.000 1.275 56 F CB -0.219 38.727 39.000 -0.090 0.000 1.008 56 F HN 0.087 nan 8.300 nan 0.000 0.480 57 S N 0.633 116.341 115.700 0.014 0.000 2.368 57 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 57 S C 2.192 176.709 174.600 -0.137 0.000 1.029 57 S CA 1.315 59.454 58.200 -0.103 0.000 0.988 57 S CB -1.143 62.056 63.200 -0.002 0.000 0.838 57 S HN 0.463 nan 8.310 nan 0.000 0.462 58 L N 1.569 122.745 121.223 -0.080 0.000 1.989 58 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 58 L C 3.209 180.012 176.870 -0.112 0.000 1.071 58 L CA 1.545 56.340 54.840 -0.074 0.000 0.749 58 L CB -0.989 41.045 42.059 -0.042 0.000 0.890 58 L HN 0.478 nan 8.230 nan 0.000 0.431 59 A N -0.197 122.535 122.820 -0.147 0.000 1.940 59 A HA -0.203 4.116 4.320 -0.000 0.000 0.219 59 A C 2.456 179.901 177.584 -0.231 0.000 1.176 59 A CA 1.749 53.678 52.037 -0.180 0.000 0.631 59 A CB -0.673 18.207 19.000 -0.200 0.000 0.814 59 A HN 0.464 nan 8.150 nan 0.000 0.446 60 A N -0.704 121.911 122.820 -0.342 0.000 2.019 60 A HA 0.058 4.378 4.320 -0.000 0.000 0.219 60 A C 1.980 179.471 177.584 -0.155 0.000 1.164 60 A CA 1.440 53.292 52.037 -0.308 0.000 0.644 60 A CB -0.409 18.346 19.000 -0.408 0.000 0.805 60 A HN 0.493 nan 8.150 nan 0.000 0.449 61 L N -1.545 119.603 121.223 -0.126 0.000 2.513 61 L HA 0.193 4.533 4.340 -0.000 0.000 0.222 61 L C 1.754 178.592 176.870 -0.053 0.000 1.096 61 L CA 0.177 54.972 54.840 -0.074 0.000 0.857 61 L CB 0.048 42.070 42.059 -0.062 0.000 1.026 61 L HN 0.293 nan 8.230 nan 0.000 0.469 62 L N -0.996 120.191 121.223 -0.059 0.000 2.642 62 L HA 0.230 4.570 4.340 -0.000 0.000 0.233 62 L C 0.592 177.452 176.870 -0.018 0.000 1.077 62 L CA -0.071 54.748 54.840 -0.036 0.000 0.879 62 L CB 0.449 42.486 42.059 -0.035 0.000 1.151 62 L HN 0.071 nan 8.230 nan 0.000 0.495 63 L N 1.445 122.655 121.223 -0.022 0.000 2.349 63 L HA 0.157 4.497 4.340 -0.000 0.000 0.275 63 L C -1.060 175.858 176.870 0.080 0.000 1.115 63 L CA -1.431 53.429 54.840 0.033 0.000 0.820 63 L CB 0.841 42.897 42.059 -0.005 0.000 1.135 63 L HN -0.163 nan 8.230 nan 0.000 0.445 64 P HA -0.121 nan 4.420 nan 0.000 0.215 64 P C -0.099 177.230 177.300 0.047 0.000 1.153 64 P CA 1.197 64.325 63.100 0.046 0.000 0.853 64 P CB 0.218 31.929 31.700 0.018 0.000 0.788 65 E N -0.061 120.213 120.200 0.124 0.000 2.283 65 E HA 0.220 4.570 4.350 -0.000 0.000 0.267 65 E C 0.167 176.971 176.600 0.340 0.000 1.045 65 E CA -0.301 56.120 56.400 0.036 0.000 0.884 65 E CB 0.585 29.991 29.700 -0.490 0.000 1.106 65 E HN 0.261 nan 8.360 nan 0.000 0.408 66 Q N 0.434 120.361 119.800 0.212 0.000 2.221 66 Q HA 0.163 4.502 4.340 -0.000 0.000 0.242 66 Q C 0.714 176.997 176.000 0.471 0.000 0.940 66 Q CA -0.609 55.370 55.803 0.294 0.000 0.896 66 Q CB 0.757 29.594 28.738 0.165 0.000 1.226 66 Q HN 0.433 nan 8.270 nan 0.000 0.463 67 F N 3.206 123.324 119.950 0.280 0.000 2.053 67 F HA -0.251 4.276 4.527 -0.000 0.000 0.295 67 F C -0.926 175.047 175.800 0.288 0.000 1.102 67 F CA 2.271 60.455 58.000 0.306 0.000 1.225 67 F CB -1.308 37.804 39.000 0.188 0.000 0.961 67 F HN 0.602 nan 8.300 nan 0.000 0.495 68 P HA -0.244 nan 4.420 nan 0.000 0.217 68 P C 1.330 178.594 177.300 -0.060 0.000 1.151 68 P CA 2.321 65.425 63.100 0.006 0.000 0.849 68 P CB -0.308 31.440 31.700 0.081 0.000 0.787 69 H N -1.873 117.124 119.070 -0.120 0.000 2.389 69 H HA -0.132 4.424 4.556 -0.000 0.000 0.299 69 H C 1.624 176.753 175.328 -0.332 0.000 1.081 69 H CA 1.578 57.471 56.048 -0.259 0.000 1.345 69 H CB -0.762 28.766 29.762 -0.390 0.000 1.393 69 H HN 0.144 nan 8.280 nan 0.000 0.520 70 Y N -0.977 119.213 120.300 -0.185 0.000 2.314 70 Y HA -0.101 4.449 4.550 -0.000 0.000 0.293 70 Y C 2.684 178.391 175.900 -0.321 0.000 1.129 70 Y CA 0.866 58.824 58.100 -0.236 0.000 1.201 70 Y CB -0.197 38.203 38.460 -0.099 0.000 0.999 70 Y HN 0.099 nan 8.280 nan 0.000 0.541 71 V N -0.142 119.600 119.914 -0.287 0.000 2.261 71 V HA -0.340 3.780 4.120 -0.000 0.000 0.246 71 V C 2.515 178.491 176.094 -0.196 0.000 1.047 71 V CA 1.746 63.870 62.300 -0.293 0.000 1.015 71 V CB -1.227 30.376 31.823 -0.366 0.000 0.642 71 V HN 0.466 nan 8.190 nan 0.000 0.446 72 A N -0.084 122.608 122.820 -0.214 0.000 1.849 72 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 72 A C 2.366 179.827 177.584 -0.205 0.000 1.202 72 A CA 2.541 54.466 52.037 -0.187 0.000 0.629 72 A CB -1.115 17.766 19.000 -0.198 0.000 0.834 72 A HN 0.317 nan 8.150 nan 0.000 0.447 73 V N -0.410 119.310 119.914 -0.325 0.000 2.311 73 V HA -0.345 3.775 4.120 -0.000 0.000 0.256 73 V C 2.538 178.555 176.094 -0.128 0.000 1.077 73 V CA 2.415 64.560 62.300 -0.258 0.000 1.067 73 V CB -0.991 30.651 31.823 -0.301 0.000 0.659 73 V HN 0.406 nan 8.190 nan 0.000 0.451 74 V N -0.852 119.000 119.914 -0.103 0.000 2.453 74 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 74 V C 2.311 178.376 176.094 -0.048 0.000 1.048 74 V CA 1.898 64.165 62.300 -0.055 0.000 1.049 74 V CB -0.637 31.164 31.823 -0.037 0.000 0.672 74 V HN 0.540 nan 8.190 nan 0.000 0.457 75 K N 0.852 121.216 120.400 -0.061 0.000 2.283 75 K HA -0.101 4.218 4.320 -0.000 0.000 0.202 75 K C 2.085 178.661 176.600 -0.040 0.000 1.048 75 K CA 1.459 57.720 56.287 -0.043 0.000 0.948 75 K CB -0.227 32.245 32.500 -0.047 0.000 0.742 75 K HN 0.598 nan 8.250 nan 0.000 0.458 76 S N 0.287 115.955 115.700 -0.054 0.000 2.603 76 S HA 0.050 4.520 4.470 -0.000 0.000 0.220 76 S C 1.368 175.949 174.600 -0.031 0.000 0.967 76 S CA 0.192 58.365 58.200 -0.046 0.000 0.920 76 S CB -0.136 63.027 63.200 -0.061 0.000 0.773 76 S HN 0.190 nan 8.310 nan 0.000 0.529 77 L N 1.792 123.000 121.223 -0.026 0.000 2.693 77 L HA 0.290 4.630 4.340 -0.000 0.000 0.235 77 L C 0.824 177.689 176.870 -0.008 0.000 1.127 77 L CA 0.167 54.998 54.840 -0.015 0.000 0.914 77 L CB -0.376 41.676 42.059 -0.011 0.000 1.193 77 L HN 0.452 nan 8.230 nan 0.000 0.502 78 S N 1.137 116.831 115.700 -0.010 0.000 3.315 78 S HA -0.219 4.251 4.470 -0.000 0.000 0.294 78 S C -0.030 174.571 174.600 0.002 0.000 0.856 78 S CA 0.269 58.467 58.200 -0.004 0.000 1.370 78 S CB -2.090 61.107 63.200 -0.004 0.000 1.080 78 S HN 0.306 nan 8.310 nan 0.000 0.483 79 L N 2.437 123.664 121.223 0.006 0.000 2.399 79 L HA 0.425 4.765 4.340 -0.000 0.000 0.266 79 L C 1.257 178.137 176.870 0.018 0.000 1.114 79 L CA -0.424 54.423 54.840 0.012 0.000 0.804 79 L CB 0.927 42.996 42.059 0.016 0.000 1.146 79 L HN 0.832 nan 8.230 nan 0.000 0.451 80 S N 1.157 116.868 115.700 0.018 0.000 2.563 80 S HA 0.026 4.495 4.470 -0.000 0.000 0.294 80 S C -1.899 172.721 174.600 0.034 0.000 1.279 80 S CA -0.923 57.289 58.200 0.020 0.000 1.069 80 S CB 0.549 63.759 63.200 0.017 0.000 0.828 80 S HN 0.436 nan 8.310 nan 0.000 0.497 81 P HA -0.147 nan 4.420 nan 0.000 0.216 81 P C 1.788 179.140 177.300 0.086 0.000 1.153 81 P CA 1.951 65.085 63.100 0.056 0.000 0.858 81 P CB -0.221 31.500 31.700 0.035 0.000 0.789 82 A N -0.310 122.544 122.820 0.056 0.000 1.870 82 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 82 A C 2.185 179.832 177.584 0.105 0.000 1.224 82 A CA 2.251 54.328 52.037 0.067 0.000 0.650 82 A CB -1.809 17.206 19.000 0.025 0.000 0.836 82 A HN 0.189 nan 8.150 nan 0.000 0.454 83 L N -0.142 121.121 121.223 0.067 0.000 2.043 83 L HA -0.179 4.160 4.340 -0.000 0.000 0.212 83 L C 2.345 179.262 176.870 0.077 0.000 1.075 83 L CA 1.922 56.798 54.840 0.060 0.000 0.752 83 L CB -0.470 41.613 42.059 0.039 0.000 0.891 83 L HN 0.503 nan 8.230 nan 0.000 0.432 84 I N -1.827 118.794 120.570 0.085 0.000 2.118 84 I HA -0.392 3.777 4.170 -0.000 0.000 0.241 84 I C 2.393 178.578 176.117 0.113 0.000 1.070 84 I CA 1.973 63.326 61.300 0.088 0.000 1.327 84 I CB -0.458 37.597 38.000 0.091 0.000 1.034 84 I HN 0.356 nan 8.210 nan 0.000 0.405 85 Y N 1.470 121.797 120.300 0.044 0.000 2.145 85 Y HA -0.286 4.263 4.550 -0.000 0.000 0.286 85 Y C 2.844 178.800 175.900 0.093 0.000 1.145 85 Y CA 1.969 60.108 58.100 0.065 0.000 1.148 85 Y CB -0.309 38.171 38.460 0.033 0.000 0.981 85 Y HN 0.072 nan 8.280 nan 0.000 0.507 86 S N 0.376 116.158 115.700 0.137 0.000 2.374 86 S HA -0.290 4.179 4.470 -0.000 0.000 0.227 86 S C 2.252 176.883 174.600 0.052 0.000 1.037 86 S CA 1.275 59.515 58.200 0.067 0.000 1.024 86 S CB -0.923 62.317 63.200 0.065 0.000 0.861 86 S HN 0.647 nan 8.310 nan 0.000 0.456 87 A N 1.861 124.706 122.820 0.041 0.000 1.873 87 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 87 A C 2.057 179.652 177.584 0.018 0.000 1.186 87 A CA 1.480 53.538 52.037 0.035 0.000 0.616 87 A CB -0.483 18.537 19.000 0.034 0.000 0.823 87 A HN 0.466 nan 8.150 nan 0.000 0.442 88 K N -1.485 118.905 120.400 -0.017 0.000 2.032 88 K HA -0.173 4.146 4.320 -0.000 0.000 0.209 88 K C 1.814 178.379 176.600 -0.058 0.000 1.048 88 K CA 1.680 57.939 56.287 -0.046 0.000 0.927 88 K CB -0.429 32.023 32.500 -0.080 0.000 0.712 88 K HN 0.467 nan 8.250 nan 0.000 0.441 89 F N 1.809 121.595 119.950 -0.273 0.000 2.046 89 F HA -0.269 4.258 4.527 -0.000 0.000 0.297 89 F C 2.346 178.123 175.800 -0.038 0.000 1.123 89 F CA 1.775 59.649 58.000 -0.211 0.000 1.199 89 F CB -0.535 38.285 39.000 -0.300 0.000 0.972 89 F HN 0.014 nan 8.300 nan 0.000 0.474 90 A N 0.156 123.062 122.820 0.143 0.000 2.032 90 A HA -0.166 4.153 4.320 -0.000 0.000 0.221 90 A C 2.187 179.788 177.584 0.029 0.000 1.165 90 A CA 1.566 53.651 52.037 0.080 0.000 0.645 90 A CB -0.945 18.103 19.000 0.079 0.000 0.807 90 A HN 0.482 nan 8.150 nan 0.000 0.453 91 L N -0.976 120.246 121.223 -0.001 0.000 2.049 91 L HA -0.013 4.327 4.340 -0.000 0.000 0.203 91 L C 2.475 179.322 176.870 -0.038 0.000 1.074 91 L CA 1.715 56.545 54.840 -0.016 0.000 0.749 91 L CB -0.826 41.220 42.059 -0.022 0.000 0.907 91 L HN 0.293 nan 8.230 nan 0.000 0.439 92 V N -0.793 119.075 119.914 -0.075 0.000 3.306 92 V HA -0.197 3.922 4.120 -0.000 0.000 0.264 92 V C 2.210 178.247 176.094 -0.096 0.000 1.149 92 V CA 0.454 62.697 62.300 -0.095 0.000 1.143 92 V CB -0.263 31.497 31.823 -0.106 0.000 0.767 92 V HN 0.291 nan 8.190 nan 0.000 0.476 93 F N 2.701 122.480 119.950 -0.285 0.000 2.026 93 F HA -0.050 4.477 4.527 -0.000 0.000 0.296 93 F C 0.005 175.783 175.800 -0.036 0.000 1.133 93 F CA 2.457 60.311 58.000 -0.243 0.000 1.188 93 F CB -1.582 37.246 39.000 -0.287 0.000 0.968 93 F HN 0.246 nan 8.300 nan 0.000 0.476 94 P HA -0.252 nan 4.420 nan 0.000 0.216 94 P C 2.079 179.383 177.300 0.006 0.000 1.157 94 P CA 1.851 64.980 63.100 0.048 0.000 0.880 94 P CB -0.370 31.356 31.700 0.044 0.000 0.791 95 L N -0.576 120.617 121.223 -0.050 0.000 2.046 95 L HA -0.073 4.266 4.340 -0.000 0.000 0.208 95 L C 2.624 179.435 176.870 -0.098 0.000 1.077 95 L CA 2.048 56.841 54.840 -0.078 0.000 0.747 95 L CB -1.517 40.476 42.059 -0.110 0.000 0.896 95 L HN -0.115 nan 8.230 nan 0.000 0.432 96 S N -1.784 113.836 115.700 -0.134 0.000 2.348 96 S HA -0.255 4.214 4.470 -0.000 0.000 0.221 96 S C 1.984 176.532 174.600 -0.086 0.000 1.033 96 S CA 1.383 59.495 58.200 -0.146 0.000 1.010 96 S CB -0.641 62.508 63.200 -0.085 0.000 0.891 96 S HN 0.650 nan 8.310 nan 0.000 0.442 97 Y N 1.431 121.572 120.300 -0.265 0.000 2.053 97 Y HA -0.269 4.281 4.550 -0.001 0.000 0.277 97 Y C 2.321 178.229 175.900 0.013 0.000 1.159 97 Y CA 2.647 60.637 58.100 -0.183 0.000 1.125 97 Y CB -1.045 37.202 38.460 -0.356 0.000 0.969 97 Y HN 0.541 nan 8.280 nan 0.000 0.492 98 H N -0.783 118.294 119.070 0.012 0.000 2.422 98 H HA -0.128 4.428 4.556 -0.001 0.000 0.298 98 H C 1.954 177.247 175.328 -0.057 0.000 1.098 98 H CA 2.251 58.291 56.048 -0.014 0.000 1.315 98 H CB -0.137 29.574 29.762 -0.085 0.000 1.382 98 H HN 0.415 nan 8.280 nan 0.000 0.523 99 T N -0.684 113.828 114.554 -0.071 0.000 2.668 99 T HA -0.183 4.167 4.350 -0.000 0.000 0.262 99 T C 1.631 176.159 174.700 -0.288 0.000 1.045 99 T CA 1.492 63.453 62.100 -0.231 0.000 1.152 99 T CB -0.688 67.907 68.868 -0.454 0.000 0.864 99 T HN 0.495 nan 8.240 nan 0.000 0.419 100 W N 1.996 123.180 121.300 -0.192 0.000 2.317 100 W HA -0.107 4.553 4.660 -0.001 0.000 0.318 100 W C 2.702 179.030 176.519 -0.318 0.000 1.227 100 W CA 0.672 57.872 57.345 -0.241 0.000 1.269 100 W CB -0.478 28.827 29.460 -0.258 0.000 1.155 100 W HN 0.265 nan 8.180 nan 0.000 0.484 101 N N 0.374 118.960 118.700 -0.190 0.000 2.223 101 N HA -0.130 4.609 4.740 -0.000 0.000 0.185 101 N C 1.878 177.205 175.510 -0.305 0.000 1.016 101 N CA 1.460 54.300 53.050 -0.350 0.000 0.863 101 N CB -0.498 37.699 38.487 -0.482 0.000 0.983 101 N HN 0.225 nan 8.380 nan 0.000 0.429 102 G N 1.015 109.733 108.800 -0.137 0.000 2.422 102 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.218 102 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.218 102 G C 1.621 176.458 174.900 -0.105 0.000 1.140 102 G CA 0.251 45.312 45.100 -0.066 0.000 0.775 102 G HN 0.286 nan 8.290 nan 0.000 0.545 103 I N -0.169 120.322 120.570 -0.132 0.000 2.394 103 I HA -0.055 4.115 4.170 -0.000 0.000 0.251 103 I C 2.757 178.741 176.117 -0.222 0.000 1.136 103 I CA 0.662 61.889 61.300 -0.122 0.000 1.425 103 I CB -0.142 37.824 38.000 -0.057 0.000 1.079 103 I HN 0.086 nan 8.210 nan 0.000 0.425 104 R N 0.131 120.413 120.500 -0.362 0.000 2.070 104 R HA -0.191 4.149 4.340 -0.000 0.000 0.233 104 R C 2.553 178.315 176.300 -0.896 0.000 1.137 104 R CA 1.525 57.190 56.100 -0.725 0.000 0.945 104 R CB -0.267 29.494 30.300 -0.898 0.000 0.845 104 R HN 0.369 nan 8.270 nan 0.000 0.430 105 H N 0.526 119.228 119.070 -0.614 0.000 2.353 105 H HA -0.151 4.404 4.556 -0.001 0.000 0.298 105 H C 2.186 177.483 175.328 -0.052 0.000 1.103 105 H CA 1.925 57.874 56.048 -0.166 0.000 1.293 105 H CB -0.173 29.527 29.762 -0.103 0.000 1.372 105 H HN 0.236 nan 8.280 nan 0.000 0.501 106 L N -0.122 121.112 121.223 0.019 0.000 2.083 106 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 106 L C 2.729 179.605 176.870 0.011 0.000 1.083 106 L CA 0.534 55.390 54.840 0.027 0.000 0.752 106 L CB -0.360 41.694 42.059 -0.008 0.000 0.899 106 L HN 0.049 nan 8.230 nan 0.000 0.433 107 V N -1.276 118.577 119.914 -0.102 0.000 2.307 107 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 107 V C 2.293 178.406 176.094 0.032 0.000 1.045 107 V CA 1.645 63.886 62.300 -0.097 0.000 1.024 107 V CB -0.589 31.089 31.823 -0.242 0.000 0.651 107 V HN 0.502 nan 8.190 nan 0.000 0.449 108 W N 0.688 121.943 121.300 -0.074 0.000 2.321 108 W HA -0.150 4.510 4.660 -0.000 0.000 0.306 108 W C 2.269 178.918 176.519 0.217 0.000 1.217 108 W CA 1.447 58.754 57.345 -0.062 0.000 1.257 108 W CB -1.152 28.196 29.460 -0.187 0.000 1.145 108 W HN 0.388 nan 8.180 nan 0.000 0.509 109 D N -0.648 119.985 120.400 0.387 0.000 2.263 109 D HA -0.136 4.504 4.640 -0.000 0.000 0.208 109 D C 2.058 178.482 176.300 0.208 0.000 0.971 109 D CA 1.133 55.299 54.000 0.276 0.000 0.867 109 D CB -0.470 40.444 40.800 0.189 0.000 0.929 109 D HN 0.226 nan 8.370 nan 0.000 0.492 110 M N -0.831 118.885 119.600 0.193 0.000 2.595 110 M HA 0.100 4.580 4.480 -0.000 0.000 0.248 110 M C 1.050 177.459 176.300 0.182 0.000 1.119 110 M CA 0.614 55.999 55.300 0.141 0.000 1.079 110 M CB 0.500 33.158 32.600 0.097 0.000 1.472 110 M HN 0.085 nan 8.290 nan 0.000 0.501 111 G N 1.870 110.862 108.800 0.320 0.000 2.132 111 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.228 111 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.228 111 G C -0.260 174.918 174.900 0.463 0.000 1.000 111 G CA -0.143 45.190 45.100 0.388 0.000 0.693 111 G HN 0.429 nan 8.290 nan 0.000 0.515 112 K N -0.761 119.881 120.400 0.404 0.000 2.267 112 K HA 0.639 4.959 4.320 -0.000 0.000 0.246 112 K C 0.998 177.712 176.600 0.189 0.000 0.954 112 K CA -0.493 55.955 56.287 0.268 0.000 0.824 112 K CB 1.977 34.552 32.500 0.126 0.000 1.167 112 K HN 1.248 nan 8.250 nan 0.000 0.431 113 G N 1.248 110.131 108.800 0.139 0.000 2.142 113 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.225 113 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.225 113 G C 0.127 175.019 174.900 -0.014 0.000 1.015 113 G CA -0.198 44.935 45.100 0.055 0.000 0.716 113 G HN 0.580 nan 8.290 nan 0.000 0.508 114 F N 0.644 120.681 119.950 0.144 0.000 2.664 114 F HA 0.262 4.789 4.527 -0.000 0.000 0.296 114 F C 1.836 177.646 175.800 0.017 0.000 1.125 114 F CA 0.572 58.595 58.000 0.039 0.000 1.444 114 F CB 0.242 39.234 39.000 -0.015 0.000 1.114 114 F HN 0.051 nan 8.300 nan 0.000 0.576 115 K N 1.349 121.849 120.400 0.167 0.000 2.489 115 K HA -0.045 4.275 4.320 -0.000 0.000 0.278 115 K C 1.024 177.669 176.600 0.075 0.000 1.000 115 K CA -0.223 56.127 56.287 0.104 0.000 1.012 115 K CB 0.771 33.316 32.500 0.076 0.000 0.903 115 K HN 0.055 nan 8.250 nan 0.000 0.485 116 L N 3.663 124.922 121.223 0.060 0.000 2.129 116 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 116 L C 2.152 179.048 176.870 0.044 0.000 1.087 116 L CA 2.173 57.039 54.840 0.044 0.000 0.757 116 L CB -0.519 41.562 42.059 0.037 0.000 0.896 116 L HN 0.836 nan 8.230 nan 0.000 0.434 117 S N -1.962 113.763 115.700 0.041 0.000 2.428 117 S HA -0.163 4.307 4.470 -0.000 0.000 0.230 117 S C 1.778 176.398 174.600 0.034 0.000 1.014 117 S CA 0.809 59.030 58.200 0.035 0.000 0.957 117 S CB -0.467 62.750 63.200 0.029 0.000 0.784 117 S HN 0.695 nan 8.310 nan 0.000 0.499 118 Q N 0.553 120.377 119.800 0.040 0.000 2.245 118 Q HA 0.108 4.448 4.340 -0.000 0.000 0.201 118 Q C 2.172 178.200 176.000 0.046 0.000 0.955 118 Q CA 0.984 56.806 55.803 0.032 0.000 0.870 118 Q CB -0.293 28.468 28.738 0.037 0.000 0.945 118 Q HN 0.476 nan 8.270 nan 0.000 0.461 119 V N 1.565 121.525 119.914 0.075 0.000 2.427 119 V HA -0.217 3.902 4.120 -0.000 0.000 0.248 119 V C 2.087 178.238 176.094 0.095 0.000 1.051 119 V CA 1.641 64.022 62.300 0.135 0.000 1.048 119 V CB -0.364 31.514 31.823 0.093 0.000 0.666 119 V HN 0.324 nan 8.190 nan 0.000 0.456 120 E N -0.213 120.025 120.200 0.063 0.000 2.150 120 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 120 E C 2.236 178.852 176.600 0.027 0.000 0.985 120 E CA 1.022 57.453 56.400 0.051 0.000 0.814 120 E CB -0.093 29.634 29.700 0.046 0.000 0.752 120 E HN 0.691 nan 8.360 nan 0.000 0.466 121 Q N 0.590 120.396 119.800 0.011 0.000 1.965 121 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 121 Q C 2.439 178.411 176.000 -0.045 0.000 0.981 121 Q CA 1.903 57.697 55.803 -0.015 0.000 0.834 121 Q CB -0.187 28.541 28.738 -0.017 0.000 0.900 121 Q HN 0.246 nan 8.270 nan 0.000 0.426 122 S N 0.266 115.927 115.700 -0.066 0.000 2.380 122 S HA -0.212 4.258 4.470 -0.000 0.000 0.229 122 S C 2.031 176.546 174.600 -0.141 0.000 1.043 122 S CA 1.359 59.474 58.200 -0.141 0.000 1.038 122 S CB -1.133 61.934 63.200 -0.222 0.000 0.872 122 S HN 0.502 nan 8.310 nan 0.000 0.456 123 G N 1.232 109.991 108.800 -0.069 0.000 2.421 123 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.216 123 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.216 123 G C 1.476 176.361 174.900 -0.025 0.000 1.171 123 G CA 0.941 46.019 45.100 -0.037 0.000 0.775 123 G HN 0.485 nan 8.290 nan 0.000 0.543 124 V N 0.385 120.291 119.914 -0.012 0.000 2.343 124 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 124 V C 3.043 179.104 176.094 -0.055 0.000 1.051 124 V CA 1.452 63.747 62.300 -0.008 0.000 1.036 124 V CB -0.302 31.519 31.823 -0.003 0.000 0.654 124 V HN 0.237 nan 8.190 nan 0.000 0.451 125 V N -0.379 119.478 119.914 -0.095 0.000 2.255 125 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 125 V C 2.437 178.401 176.094 -0.216 0.000 1.051 125 V CA 2.136 64.344 62.300 -0.154 0.000 1.018 125 V CB -0.455 31.265 31.823 -0.171 0.000 0.641 125 V HN 0.402 nan 8.190 nan 0.000 0.445 126 V N -0.205 119.588 119.914 -0.202 0.000 2.278 126 V HA -0.325 3.795 4.120 -0.000 0.000 0.251 126 V C 2.312 178.303 176.094 -0.172 0.000 1.062 126 V CA 2.353 64.515 62.300 -0.229 0.000 1.038 126 V CB -0.577 31.120 31.823 -0.210 0.000 0.646 126 V HN 0.469 nan 8.190 nan 0.000 0.447 127 L N -1.078 120.114 121.223 -0.052 0.000 2.131 127 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 127 L C 2.373 179.254 176.870 0.018 0.000 1.092 127 L CA 1.438 56.311 54.840 0.054 0.000 0.759 127 L CB -0.462 41.667 42.059 0.117 0.000 0.903 127 L HN 0.367 nan 8.230 nan 0.000 0.435 128 I N -0.389 120.145 120.570 -0.061 0.000 2.333 128 I HA -0.194 3.976 4.170 -0.000 0.000 0.246 128 I C 2.188 178.222 176.117 -0.139 0.000 1.106 128 I CA 1.327 62.592 61.300 -0.057 0.000 1.411 128 I CB -0.050 37.913 38.000 -0.062 0.000 1.082 128 I HN 0.045 nan 8.210 nan 0.000 0.420 129 L N -0.202 120.817 121.223 -0.340 0.000 2.083 129 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 129 L C 2.400 179.007 176.870 -0.439 0.000 1.083 129 L CA 1.765 56.227 54.840 -0.629 0.000 0.752 129 L CB -1.079 40.160 42.059 -1.366 0.000 0.899 129 L HN 0.236 nan 8.230 nan 0.000 0.433 130 T N 0.051 114.458 114.554 -0.244 0.000 2.708 130 T HA -0.198 4.152 4.350 -0.000 0.000 0.266 130 T C 1.844 176.607 174.700 0.105 0.000 1.037 130 T CA 1.309 63.425 62.100 0.028 0.000 1.146 130 T CB -0.207 68.641 68.868 -0.034 0.000 0.865 130 T HN 0.089 nan 8.240 nan 0.000 0.435 131 L N 0.773 122.107 121.223 0.186 0.000 2.017 131 L HA 0.008 4.347 4.340 -0.000 0.000 0.208 131 L C 2.237 179.270 176.870 0.271 0.000 1.073 131 L CA 1.567 56.611 54.840 0.341 0.000 0.745 131 L CB -0.599 41.635 42.059 0.292 0.000 0.894 131 L HN 0.266 nan 8.230 nan 0.000 0.432 132 L N -1.198 120.110 121.223 0.141 0.000 2.017 132 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 132 L C 2.693 179.660 176.870 0.163 0.000 1.073 132 L CA 1.583 56.499 54.840 0.128 0.000 0.745 132 L CB -0.911 41.168 42.059 0.034 0.000 0.894 132 L HN 0.479 nan 8.230 nan 0.000 0.432 133 S N -1.268 114.534 115.700 0.169 0.000 2.368 133 S HA -0.165 4.305 4.470 -0.000 0.000 0.225 133 S C 2.109 176.807 174.600 0.162 0.000 1.030 133 S CA 1.358 59.690 58.200 0.220 0.000 0.999 133 S CB -0.455 62.997 63.200 0.419 0.000 0.844 133 S HN 0.305 nan 8.310 nan 0.000 0.459 134 S N 2.601 118.376 115.700 0.125 0.000 2.351 134 S HA 0.017 4.487 4.470 -0.000 0.000 0.220 134 S C 2.435 177.146 174.600 0.185 0.000 1.035 134 S CA 1.213 59.399 58.200 -0.024 0.000 1.031 134 S CB -1.096 61.891 63.200 -0.356 0.000 0.928 134 S HN 0.810 nan 8.310 nan 0.000 0.433 135 A N 1.671 124.775 122.820 0.473 0.000 1.873 135 A HA -0.055 4.264 4.320 -0.000 0.000 0.218 135 A C 2.358 180.179 177.584 0.394 0.000 1.193 135 A CA 2.104 54.494 52.037 0.589 0.000 0.629 135 A CB -1.720 17.558 19.000 0.465 0.000 0.826 135 A HN 0.536 nan 8.150 nan 0.000 0.447 136 G N -0.109 108.847 108.800 0.260 0.000 2.586 136 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 136 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 136 G C 1.550 176.559 174.900 0.182 0.000 1.216 136 G CA 1.361 46.578 45.100 0.194 0.000 0.786 136 G HN 0.477 nan 8.290 nan 0.000 0.583 137 I N 1.569 122.223 120.570 0.139 0.000 2.127 137 I HA -0.215 3.954 4.170 -0.000 0.000 0.241 137 I C 3.253 179.422 176.117 0.088 0.000 1.075 137 I CA 1.272 62.626 61.300 0.089 0.000 1.334 137 I CB -0.231 37.792 38.000 0.037 0.000 1.040 137 I HN 0.246 nan 8.210 nan 0.000 0.405 138 A N 0.193 123.049 122.820 0.060 0.000 2.186 138 A HA -0.114 4.205 4.320 -0.000 0.000 0.219 138 A C 2.313 179.980 177.584 0.138 0.000 1.159 138 A CA 1.802 53.778 52.037 -0.102 0.000 0.680 138 A CB -0.679 18.021 19.000 -0.500 0.000 0.787 138 A HN 0.493 nan 8.150 nan 0.000 0.467 139 A N -0.617 122.437 122.820 0.390 0.000 2.044 139 A HA 0.381 4.701 4.320 -0.000 0.000 0.213 139 A C 1.104 178.818 177.584 0.217 0.000 1.169 139 A CA -0.092 52.203 52.037 0.430 0.000 0.724 139 A CB -0.208 18.997 19.000 0.342 0.000 0.840 139 A HN 0.445 nan 8.150 nan 0.000 0.463 140 I N -0.284 120.379 120.570 0.156 0.000 3.494 140 I HA 0.399 4.568 4.170 -0.000 0.000 0.266 140 I C 0.935 177.107 176.117 0.092 0.000 1.264 140 I CA 0.770 62.132 61.300 0.102 0.000 1.230 140 I CB 0.431 38.477 38.000 0.077 0.000 1.420 140 I HN 0.452 nan 8.210 nan 0.000 0.675 141 S N 0.000 115.741 115.700 0.069 0.000 2.498 141 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 141 S CA 0.000 nan 58.200 nan 0.000 1.107 141 S CB 0.000 nan 63.200 nan 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517