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 3bjk_1_B DATA FIRST_RESID 10 DATA SEQUENCE GRQSKGVLLL RTLAMPSDTN ANGDIFGGWI MSQMAMGGAI LAKEIAHGRV DATA SEQUENCE VTVAVESMNF IKPISVGDVV CCYGQCLKVG RSSIKIKVEV WVKKVASEPI DATA SEQUENCE GERYCVTDAV FTFVAVDNNG RSRTIPRENN QELEKALALI SE 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 10 G C 0.000 174.961 174.900 0.101 0.000 0.946 10 G CA 0.000 45.148 45.100 0.080 0.000 0.502 11 R N 0.178 120.768 120.500 0.150 0.000 2.590 11 R HA 0.380 4.721 4.340 0.001 0.000 0.274 11 R C -0.445 176.044 176.300 0.315 0.000 1.061 11 R CA 0.409 56.639 56.100 0.217 0.000 1.081 11 R CB 0.314 30.754 30.300 0.233 0.000 0.984 11 R HN 0.572 nan 8.270 nan 0.000 0.448 12 Q N 1.364 121.269 119.800 0.176 0.000 2.413 12 Q HA 0.255 4.595 4.340 0.001 0.000 0.276 12 Q C -0.711 175.129 176.000 -0.267 0.000 1.099 12 Q CA -0.970 54.762 55.803 -0.119 0.000 0.814 12 Q CB 2.343 30.998 28.738 -0.139 0.000 1.379 12 Q HN 0.795 nan 8.270 nan 0.000 0.436 13 S N 1.220 116.359 115.700 -0.935 0.000 2.564 13 S HA 0.323 4.794 4.470 0.001 0.000 0.278 13 S C -0.454 173.834 174.600 -0.520 0.000 1.333 13 S CA -0.613 56.979 58.200 -1.015 0.000 1.048 13 S CB 0.425 62.328 63.200 -2.162 0.000 0.900 13 S HN 0.565 nan 8.310 nan 0.000 0.505 14 K N 0.953 121.209 120.400 -0.241 0.000 2.375 14 K HA 0.773 5.094 4.320 0.001 0.000 0.249 14 K C 0.227 176.825 176.600 -0.002 0.000 0.942 14 K CA -0.577 55.648 56.287 -0.102 0.000 0.806 14 K CB 1.473 33.965 32.500 -0.012 0.000 1.227 14 K HN 1.312 nan 8.250 nan 0.000 0.430 15 G N 0.209 109.024 108.800 0.025 0.000 2.610 15 G HA2 -0.149 3.811 3.960 0.001 0.000 0.304 15 G HA3 -0.149 3.811 3.960 0.001 0.000 0.304 15 G C -1.457 173.535 174.900 0.154 0.000 1.309 15 G CA -0.380 44.776 45.100 0.093 0.000 0.906 15 G HN 0.680 nan 8.290 nan 0.000 0.521 16 V N 0.300 120.298 119.914 0.140 0.000 2.532 16 V HA 0.672 4.793 4.120 0.001 0.000 0.295 16 V C 0.731 176.863 176.094 0.064 0.000 1.041 16 V CA -0.520 61.845 62.300 0.107 0.000 0.926 16 V CB 1.391 33.233 31.823 0.030 0.000 0.992 16 V HN 1.338 nan 8.190 nan 0.000 0.457 17 L N 6.294 127.493 121.223 -0.040 0.000 2.584 17 L HA 0.122 4.462 4.340 0.001 0.000 0.272 17 L C 0.634 177.365 176.870 -0.232 0.000 1.195 17 L CA 1.047 55.674 54.840 -0.354 0.000 0.920 17 L CB 0.273 42.147 42.059 -0.307 0.000 1.173 17 L HN 0.712 nan 8.230 nan 0.000 0.489 18 L N 4.984 126.049 121.223 -0.263 0.000 2.269 18 L HA 0.249 4.589 4.340 0.001 0.000 0.200 18 L C 0.160 176.925 176.870 -0.175 0.000 1.069 18 L CA 0.220 54.952 54.840 -0.180 0.000 0.804 18 L CB -0.171 41.793 42.059 -0.157 0.000 0.987 18 L HN 0.424 nan 8.230 nan 0.000 0.468 19 L N -0.558 120.545 121.223 -0.200 0.000 2.466 19 L HA 0.529 4.869 4.340 0.001 0.000 0.258 19 L C -0.957 175.829 176.870 -0.140 0.000 0.973 19 L CA -0.565 54.186 54.840 -0.148 0.000 0.826 19 L CB 3.001 44.976 42.059 -0.140 0.000 1.372 19 L HN 0.000 nan 8.230 nan 0.000 0.409 20 R N 0.621 121.073 120.500 -0.081 0.000 2.522 20 R HA 0.718 5.059 4.340 0.001 0.000 0.283 20 R C -1.433 174.877 176.300 0.017 0.000 1.074 20 R CA -0.133 55.945 56.100 -0.037 0.000 0.925 20 R CB 2.434 32.704 30.300 -0.050 0.000 1.205 20 R HN 0.713 nan 8.270 nan 0.000 0.436 21 T N 2.640 117.238 114.554 0.073 0.000 2.762 21 T HA 0.450 4.800 4.350 0.001 0.000 0.301 21 T C -1.924 172.858 174.700 0.138 0.000 1.299 21 T CA -0.563 61.610 62.100 0.122 0.000 1.005 21 T CB 1.274 70.257 68.868 0.191 0.000 1.377 21 T HN 0.387 nan 8.240 nan 0.000 0.504 22 L N 2.319 123.613 121.223 0.119 0.000 2.317 22 L HA 0.864 5.205 4.340 0.001 0.000 0.281 22 L C 0.110 176.995 176.870 0.024 0.000 1.024 22 L CA -0.391 54.489 54.840 0.066 0.000 0.810 22 L CB 1.225 43.303 42.059 0.031 0.000 1.240 22 L HN 0.784 nan 8.230 nan 0.000 0.427 23 A N 6.175 128.958 122.820 -0.061 0.000 2.409 23 A HA 0.584 4.905 4.320 0.001 0.000 0.267 23 A C -0.293 177.158 177.584 -0.222 0.000 1.127 23 A CA -0.271 51.599 52.037 -0.278 0.000 0.795 23 A CB 0.015 18.866 19.000 -0.248 0.000 1.061 23 A HN 0.655 nan 8.150 nan 0.000 0.502 24 M N 2.942 122.366 119.600 -0.292 0.000 2.598 24 M HA 0.335 4.816 4.480 0.001 0.000 0.317 24 M C -1.835 174.362 176.300 -0.172 0.000 1.179 24 M CA -2.348 52.849 55.300 -0.171 0.000 0.936 24 M CB 1.193 33.726 32.600 -0.112 0.000 1.713 24 M HN 0.275 nan 8.290 nan 0.000 0.460 25 P HA -0.132 nan 4.420 nan 0.000 0.216 25 P C 1.230 178.479 177.300 -0.085 0.000 1.150 25 P CA 1.545 64.594 63.100 -0.085 0.000 0.843 25 P CB 0.052 31.719 31.700 -0.055 0.000 0.787 26 S N -1.830 113.823 115.700 -0.078 0.000 2.474 26 S HA -0.097 4.373 4.470 0.001 0.000 0.235 26 S C 1.175 175.734 174.600 -0.069 0.000 0.997 26 S CA 1.003 59.169 58.200 -0.057 0.000 0.949 26 S CB -0.779 62.404 63.200 -0.027 0.000 0.766 26 S HN 0.111 nan 8.310 nan 0.000 0.517 27 D N 2.384 122.702 120.400 -0.138 0.000 2.427 27 D HA 0.149 4.790 4.640 0.001 0.000 0.224 27 D C 0.445 176.688 176.300 -0.095 0.000 1.157 27 D CA 0.225 54.130 54.000 -0.159 0.000 0.828 27 D CB 0.600 41.081 40.800 -0.531 0.000 0.974 27 D HN 0.633 nan 8.370 nan 0.000 0.498 28 T N -0.806 113.704 114.554 -0.074 0.000 2.899 28 T HA 0.374 4.725 4.350 0.001 0.000 0.284 28 T C 0.496 175.189 174.700 -0.012 0.000 1.004 28 T CA -0.888 61.191 62.100 -0.035 0.000 1.043 28 T CB 1.828 70.665 68.868 -0.052 0.000 1.013 28 T HN -0.018 nan 8.240 nan 0.000 0.518 29 N N 0.381 119.093 118.700 0.020 0.000 2.538 29 N HA 0.497 5.238 4.740 0.001 0.000 0.292 29 N C 1.345 176.841 175.510 -0.023 0.000 1.262 29 N CA -0.509 52.540 53.050 -0.002 0.000 0.976 29 N CB 0.093 38.630 38.487 0.083 0.000 1.161 29 N HN 0.697 nan 8.380 nan 0.000 0.598 30 A N -0.531 122.272 122.820 -0.028 0.000 2.019 30 A HA -0.132 4.189 4.320 0.001 0.000 0.219 30 A C 1.423 178.998 177.584 -0.015 0.000 1.164 30 A CA 1.062 53.083 52.037 -0.027 0.000 0.644 30 A CB -0.828 18.155 19.000 -0.028 0.000 0.805 30 A HN 0.696 nan 8.150 nan 0.000 0.449 31 N N -0.793 117.904 118.700 -0.005 0.000 2.494 31 N HA 0.056 4.797 4.740 0.001 0.000 0.182 31 N C 1.302 176.811 175.510 -0.002 0.000 1.076 31 N CA 1.216 54.265 53.050 -0.001 0.000 0.908 31 N CB 0.076 38.567 38.487 0.006 0.000 0.967 31 N HN 0.676 nan 8.380 nan 0.000 0.449 32 G N 0.257 109.053 108.800 -0.006 0.000 2.175 32 G HA2 -0.216 3.745 3.960 0.001 0.000 0.244 32 G HA3 -0.216 3.745 3.960 0.001 0.000 0.244 32 G C -0.270 174.625 174.900 -0.009 0.000 0.982 32 G CA 0.095 45.188 45.100 -0.011 0.000 0.641 32 G HN 0.286 nan 8.290 nan 0.000 0.527 33 D N 0.376 120.780 120.400 0.005 0.000 2.411 33 D HA 0.453 5.094 4.640 0.001 0.000 0.251 33 D C 1.151 177.457 176.300 0.011 0.000 1.201 33 D CA -0.431 53.576 54.000 0.011 0.000 0.996 33 D CB 0.644 41.461 40.800 0.029 0.000 1.101 33 D HN 0.041 nan 8.370 nan 0.000 0.504 34 I N 1.331 121.901 120.570 -0.001 0.000 2.556 34 I HA -0.015 4.156 4.170 0.001 0.000 0.284 34 I C 0.627 176.816 176.117 0.120 0.000 1.114 34 I CA -0.356 60.936 61.300 -0.013 0.000 1.418 34 I CB -0.572 37.361 38.000 -0.112 0.000 1.394 34 I HN 0.244 nan 8.210 nan 0.000 0.552 35 F N 5.903 125.853 119.950 -0.002 0.000 2.607 35 F HA 0.215 4.742 4.527 0.000 0.000 0.374 35 F C 1.433 177.299 175.800 0.109 0.000 1.104 35 F CA -0.200 57.823 58.000 0.038 0.000 1.296 35 F CB 0.776 39.808 39.000 0.054 0.000 1.085 35 F HN 0.631 nan 8.300 nan 0.000 0.584 36 G N 3.884 112.441 108.800 -0.404 0.000 2.422 36 G HA2 -0.173 3.788 3.960 0.001 0.000 0.218 36 G HA3 -0.173 3.788 3.960 0.001 0.000 0.218 36 G C 1.604 176.122 174.900 -0.636 0.000 1.146 36 G CA 0.562 45.353 45.100 -0.514 0.000 0.769 36 G HN 1.017 nan 8.290 nan 0.000 0.547 37 G N -0.156 107.668 108.800 -1.627 0.000 2.442 37 G HA2 -0.259 3.702 3.960 0.001 0.000 0.219 37 G HA3 -0.259 3.702 3.960 0.001 0.000 0.219 37 G C 1.554 176.239 174.900 -0.359 0.000 1.141 37 G CA 0.892 45.359 45.100 -1.055 0.000 0.763 37 G HN 0.502 nan 8.290 nan 0.000 0.554 38 W N 1.223 122.280 121.300 -0.405 0.000 2.381 38 W HA -0.006 4.654 4.660 -0.001 0.000 0.301 38 W C 2.349 178.853 176.519 -0.025 0.000 1.205 38 W CA 1.338 58.658 57.345 -0.042 0.000 1.285 38 W CB -0.079 29.433 29.460 0.086 0.000 1.133 38 W HN 0.185 nan 8.180 nan 0.000 0.521 39 I N 0.320 121.016 120.570 0.209 0.000 2.179 39 I HA -0.380 3.791 4.170 0.001 0.000 0.242 39 I C 2.472 178.577 176.117 -0.020 0.000 1.088 39 I CA 1.580 62.940 61.300 0.101 0.000 1.357 39 I CB -0.778 37.396 38.000 0.290 0.000 1.051 39 I HN 0.007 nan 8.210 nan 0.000 0.409 40 M N 0.208 119.837 119.600 0.048 0.000 2.149 40 M HA -0.194 4.287 4.480 0.001 0.000 0.261 40 M C 2.494 178.798 176.300 0.007 0.000 1.064 40 M CA 1.704 57.052 55.300 0.079 0.000 1.102 40 M CB -0.503 32.155 32.600 0.096 0.000 1.369 40 M HN 0.181 nan 8.290 nan 0.000 0.408 41 S N -0.187 115.445 115.700 -0.113 0.000 2.368 41 S HA -0.112 4.359 4.470 0.001 0.000 0.224 41 S C 1.904 176.347 174.600 -0.262 0.000 1.029 41 S CA 0.883 58.989 58.200 -0.157 0.000 0.988 41 S CB -0.204 62.894 63.200 -0.170 0.000 0.838 41 S HN 0.447 nan 8.310 nan 0.000 0.462 42 Q N 0.838 120.371 119.800 -0.446 0.000 2.084 42 Q HA 0.037 4.378 4.340 0.001 0.000 0.202 42 Q C 2.220 178.059 176.000 -0.269 0.000 0.978 42 Q CA 1.096 56.625 55.803 -0.456 0.000 0.844 42 Q CB -0.436 27.903 28.738 -0.665 0.000 0.898 42 Q HN 0.564 nan 8.270 nan 0.000 0.426 43 M N -0.167 119.324 119.600 -0.182 0.000 2.117 43 M HA -0.166 4.315 4.480 0.001 0.000 0.262 43 M C 2.294 178.338 176.300 -0.427 0.000 1.065 43 M CA 1.620 56.834 55.300 -0.142 0.000 1.114 43 M CB -0.463 32.200 32.600 0.105 0.000 1.361 43 M HN 0.160 nan 8.290 nan 0.000 0.408 44 A N 0.171 122.770 122.820 -0.367 0.000 1.902 44 A HA -0.209 4.112 4.320 0.001 0.000 0.217 44 A C 2.181 179.608 177.584 -0.262 0.000 1.181 44 A CA 1.807 53.570 52.037 -0.458 0.000 0.623 44 A CB -0.713 18.271 19.000 -0.028 0.000 0.818 44 A HN 0.576 nan 8.150 nan 0.000 0.443 45 M N -0.296 119.183 119.600 -0.201 0.000 2.117 45 M HA -0.069 4.412 4.480 0.001 0.000 0.262 45 M C 2.007 178.187 176.300 -0.201 0.000 1.065 45 M CA 1.938 57.137 55.300 -0.168 0.000 1.114 45 M CB -0.372 32.134 32.600 -0.157 0.000 1.361 45 M HN 0.370 nan 8.290 nan 0.000 0.408 46 G N -0.778 107.887 108.800 -0.224 0.000 2.394 46 G HA2 -0.087 3.874 3.960 0.001 0.000 0.214 46 G HA3 -0.087 3.874 3.960 0.001 0.000 0.214 46 G C 1.418 176.178 174.900 -0.234 0.000 1.176 46 G CA 0.694 45.670 45.100 -0.206 0.000 0.786 46 G HN 0.599 nan 8.290 nan 0.000 0.533 47 G N 1.301 109.932 108.800 -0.282 0.000 2.476 47 G HA2 -0.030 3.930 3.960 0.001 0.000 0.218 47 G HA3 -0.030 3.930 3.960 0.001 0.000 0.218 47 G C 2.081 176.631 174.900 -0.582 0.000 1.164 47 G CA 1.724 46.661 45.100 -0.271 0.000 0.768 47 G HN 0.664 nan 8.290 nan 0.000 0.560 48 A N 0.669 123.130 122.820 -0.598 0.000 1.940 48 A HA 0.005 4.326 4.320 0.001 0.000 0.219 48 A C 2.419 179.709 177.584 -0.490 0.000 1.176 48 A CA 1.419 52.999 52.037 -0.762 0.000 0.631 48 A CB -0.360 18.474 19.000 -0.277 0.000 0.814 48 A HN 0.415 nan 8.150 nan 0.000 0.446 49 I N -0.977 119.402 120.570 -0.318 0.000 2.179 49 I HA -0.238 3.933 4.170 0.001 0.000 0.242 49 I C 2.419 178.401 176.117 -0.224 0.000 1.088 49 I CA 1.297 62.463 61.300 -0.224 0.000 1.357 49 I CB -0.317 37.582 38.000 -0.169 0.000 1.051 49 I HN 0.389 nan 8.210 nan 0.000 0.409 50 L N 1.188 122.267 121.223 -0.240 0.000 2.093 50 L HA -0.106 4.235 4.340 0.001 0.000 0.208 50 L C 2.545 179.294 176.870 -0.200 0.000 1.085 50 L CA 2.015 56.748 54.840 -0.178 0.000 0.755 50 L CB -0.834 41.147 42.059 -0.131 0.000 0.904 50 L HN 0.184 nan 8.230 nan 0.000 0.435 51 A N -0.467 122.135 122.820 -0.363 0.000 1.908 51 A HA -0.254 4.066 4.320 0.001 0.000 0.218 51 A C 2.329 179.790 177.584 -0.205 0.000 1.181 51 A CA 2.094 53.919 52.037 -0.352 0.000 0.627 51 A CB -0.507 18.027 19.000 -0.777 0.000 0.818 51 A HN 0.517 nan 8.150 nan 0.000 0.445 52 K N -0.374 119.894 120.400 -0.219 0.000 2.097 52 K HA -0.123 4.198 4.320 0.001 0.000 0.205 52 K C 2.004 178.562 176.600 -0.069 0.000 1.050 52 K CA 1.514 57.727 56.287 -0.122 0.000 0.938 52 K CB -0.154 32.268 32.500 -0.129 0.000 0.718 52 K HN 0.627 nan 8.250 nan 0.000 0.442 53 E N 0.790 120.938 120.200 -0.087 0.000 2.031 53 E HA -0.169 4.182 4.350 0.001 0.000 0.193 53 E C 2.016 178.641 176.600 0.042 0.000 0.994 53 E CA 1.153 57.519 56.400 -0.058 0.000 0.800 53 E CB -0.099 29.558 29.700 -0.071 0.000 0.752 53 E HN 0.244 nan 8.360 nan 0.000 0.447 54 I N 0.801 121.385 120.570 0.025 0.000 2.286 54 I HA -0.232 3.939 4.170 0.001 0.000 0.248 54 I C 2.236 178.412 176.117 0.098 0.000 1.115 54 I CA 0.958 62.296 61.300 0.062 0.000 1.392 54 I CB -0.112 37.895 38.000 0.011 0.000 1.065 54 I HN 0.074 nan 8.210 nan 0.000 0.418 55 A N -1.475 121.387 122.820 0.071 0.000 2.218 55 A HA -0.023 4.297 4.320 0.001 0.000 0.209 55 A C 0.826 178.496 177.584 0.143 0.000 1.168 55 A CA 0.096 52.169 52.037 0.061 0.000 0.804 55 A CB -0.662 18.353 19.000 0.024 0.000 0.834 55 A HN 0.605 nan 8.150 nan 0.000 0.482 56 H N -1.696 117.353 119.070 -0.035 0.000 2.791 56 H HA -0.203 4.354 4.556 0.002 0.000 0.302 56 H C 0.841 176.152 175.328 -0.027 0.000 1.198 56 H CA 0.389 56.420 56.048 -0.030 0.000 1.145 56 H CB -1.467 28.282 29.762 -0.021 0.000 1.385 56 H HN 1.044 nan 8.280 nan 0.000 0.409 57 G N -0.635 108.195 108.800 0.050 0.000 2.398 57 G HA2 0.093 4.054 3.960 0.001 0.000 0.251 57 G HA3 0.093 4.054 3.960 0.001 0.000 0.251 57 G C -1.014 173.885 174.900 -0.002 0.000 1.277 57 G CA -0.789 44.319 45.100 0.014 0.000 0.927 57 G HN 0.170 nan 8.290 nan 0.000 0.477 58 R N -0.363 120.139 120.500 0.002 0.000 2.679 58 R HA 0.440 4.781 4.340 0.001 0.000 0.268 58 R C 0.365 176.672 176.300 0.012 0.000 1.044 58 R CA 0.557 56.659 56.100 0.002 0.000 1.105 58 R CB 0.935 31.241 30.300 0.010 0.000 0.989 58 R HN 1.055 nan 8.270 nan 0.000 0.447 59 V N -0.879 119.045 119.914 0.016 0.000 3.160 59 V HA 0.739 4.860 4.120 0.001 0.000 0.310 59 V C -0.798 175.356 176.094 0.100 0.000 1.181 59 V CA -0.931 61.405 62.300 0.059 0.000 1.047 59 V CB 2.139 33.989 31.823 0.044 0.000 1.068 59 V HN 0.458 nan 8.190 nan 0.000 0.441 60 V N 0.594 120.598 119.914 0.150 0.000 2.914 60 V HA 0.698 4.818 4.120 0.001 0.000 0.314 60 V C 0.106 176.337 176.094 0.230 0.000 1.084 60 V CA -0.008 62.386 62.300 0.157 0.000 0.963 60 V CB 2.609 34.484 31.823 0.087 0.000 1.025 60 V HN 1.200 nan 8.190 nan 0.000 0.432 61 T N 4.893 119.556 114.554 0.183 0.000 2.780 61 T HA 0.349 4.700 4.350 0.001 0.000 0.294 61 T C 0.767 175.447 174.700 -0.034 0.000 0.949 61 T CA 0.286 62.391 62.100 0.009 0.000 1.074 61 T CB 1.287 70.167 68.868 0.020 0.000 0.910 61 T HN 0.922 nan 8.240 nan 0.000 0.501 62 V N -0.076 119.778 119.914 -0.100 0.000 3.484 62 V HA 0.790 4.910 4.120 0.001 0.000 0.252 62 V C 0.474 176.511 176.094 -0.096 0.000 1.282 62 V CA 0.272 62.534 62.300 -0.064 0.000 1.104 62 V CB -0.399 31.403 31.823 -0.034 0.000 0.868 62 V HN 0.948 nan 8.190 nan 0.000 0.457 63 A N -0.237 122.488 122.820 -0.160 0.000 2.594 63 A HA 0.811 5.132 4.320 0.001 0.000 0.295 63 A C -1.286 176.128 177.584 -0.284 0.000 1.071 63 A CA -0.272 51.661 52.037 -0.174 0.000 0.685 63 A CB 2.176 21.097 19.000 -0.132 0.000 1.285 63 A HN 0.692 nan 8.150 nan 0.000 0.405 64 V N 2.327 122.050 119.914 -0.317 0.000 2.385 64 V HA 0.264 4.385 4.120 0.001 0.000 0.277 64 V C 0.902 176.814 176.094 -0.305 0.000 1.012 64 V CA 0.058 62.062 62.300 -0.493 0.000 0.832 64 V CB 0.677 32.065 31.823 -0.725 0.000 1.028 64 V HN 1.120 nan 8.190 nan 0.000 0.436 65 E N 2.134 122.187 120.200 -0.244 0.000 2.208 65 E HA 0.014 4.365 4.350 0.001 0.000 0.193 65 E C 0.832 177.339 176.600 -0.155 0.000 0.988 65 E CA 0.678 56.982 56.400 -0.160 0.000 0.828 65 E CB 0.541 30.172 29.700 -0.115 0.000 0.763 65 E HN 0.490 nan 8.360 nan 0.000 0.478 66 S N -0.204 115.377 115.700 -0.198 0.000 2.536 66 S HA 0.589 5.060 4.470 0.001 0.000 0.271 66 S C -1.392 173.064 174.600 -0.241 0.000 1.134 66 S CA -0.836 57.259 58.200 -0.175 0.000 0.897 66 S CB 1.595 64.719 63.200 -0.127 0.000 1.094 66 S HN 0.305 nan 8.310 nan 0.000 0.473 67 M N 4.190 123.646 119.600 -0.240 0.000 2.365 67 M HA 0.521 5.002 4.480 0.001 0.000 0.287 67 M C -2.202 173.864 176.300 -0.391 0.000 1.154 67 M CA -0.371 54.717 55.300 -0.352 0.000 0.941 67 M CB 1.731 34.086 32.600 -0.407 0.000 1.704 67 M HN 0.610 nan 8.290 nan 0.000 0.479 68 N N 4.230 122.663 118.700 -0.445 0.000 2.399 68 N HA 0.433 5.174 4.740 0.001 0.000 0.284 68 N C -1.983 173.272 175.510 -0.425 0.000 1.025 68 N CA -0.260 52.597 53.050 -0.320 0.000 0.885 68 N CB 1.522 39.917 38.487 -0.154 0.000 1.339 68 N HN 0.495 nan 8.380 nan 0.000 0.487 69 F N 2.280 122.223 119.950 -0.011 0.000 2.375 69 F HA 0.403 4.930 4.527 0.000 0.000 0.362 69 F C 1.671 177.468 175.800 -0.005 0.000 1.129 69 F CA -0.544 57.455 58.000 -0.002 0.000 1.154 69 F CB 0.691 39.692 39.000 0.002 0.000 1.205 69 F HN 0.434 nan 8.300 nan 0.000 0.513 70 I N 1.546 122.178 120.570 0.104 0.000 2.512 70 I HA 0.060 4.231 4.170 0.001 0.000 0.247 70 I C 0.458 176.610 176.117 0.059 0.000 1.094 70 I CA 0.700 62.026 61.300 0.043 0.000 1.427 70 I CB 0.055 38.043 38.000 -0.019 0.000 1.149 70 I HN 0.347 nan 8.210 nan 0.000 0.438 71 K N 0.438 120.893 120.400 0.092 0.000 2.512 71 K HA 0.422 4.743 4.320 0.001 0.000 0.263 71 K C -2.649 174.036 176.600 0.142 0.000 0.966 71 K CA -1.741 54.607 56.287 0.101 0.000 0.851 71 K CB 2.040 34.609 32.500 0.114 0.000 1.395 71 K HN -0.229 nan 8.250 nan 0.000 0.440 72 P HA 0.276 nan 4.420 nan 0.000 0.276 72 P C -0.644 176.740 177.300 0.140 0.000 1.244 72 P CA -0.264 62.905 63.100 0.116 0.000 0.801 72 P CB 0.665 32.411 31.700 0.078 0.000 1.006 73 I N 0.609 121.248 120.570 0.115 0.000 2.437 73 I HA 0.244 4.415 4.170 0.001 0.000 0.298 73 I C 0.579 176.722 176.117 0.042 0.000 0.984 73 I CA -0.408 60.945 61.300 0.089 0.000 1.214 73 I CB 1.376 39.439 38.000 0.105 0.000 1.365 73 I HN 0.219 nan 8.210 nan 0.000 0.469 74 S N 3.700 119.418 115.700 0.030 0.000 2.593 74 S HA 0.414 4.884 4.470 0.001 0.000 0.297 74 S C -0.167 174.414 174.600 -0.032 0.000 1.112 74 S CA -0.693 57.511 58.200 0.006 0.000 1.043 74 S CB 2.072 65.290 63.200 0.030 0.000 1.054 74 S HN 0.306 nan 8.310 nan 0.000 0.516 75 V N 2.309 122.195 119.914 -0.047 0.000 2.694 75 V HA 0.305 4.426 4.120 0.001 0.000 0.306 75 V C 1.559 177.630 176.094 -0.038 0.000 1.054 75 V CA 1.655 63.914 62.300 -0.067 0.000 1.161 75 V CB 0.003 31.790 31.823 -0.060 0.000 0.916 75 V HN 1.305 nan 8.190 nan 0.000 0.490 76 G N 3.525 112.300 108.800 -0.043 0.000 2.205 76 G HA2 -0.218 3.743 3.960 0.001 0.000 0.261 76 G HA3 -0.218 3.743 3.960 0.001 0.000 0.261 76 G C -0.013 174.883 174.900 -0.005 0.000 0.980 76 G CA 0.145 45.234 45.100 -0.019 0.000 0.632 76 G HN 0.721 nan 8.290 nan 0.000 0.533 77 D N 0.547 120.943 120.400 -0.006 0.000 2.472 77 D HA 0.364 5.004 4.640 0.001 0.000 0.237 77 D C 0.952 177.265 176.300 0.022 0.000 1.141 77 D CA 0.106 54.109 54.000 0.005 0.000 0.875 77 D CB 1.324 42.126 40.800 0.003 0.000 1.192 77 D HN 0.230 nan 8.370 nan 0.000 0.450 78 V N 2.608 122.542 119.914 0.033 0.000 2.555 78 V HA 0.178 4.299 4.120 0.001 0.000 0.286 78 V C 0.450 176.594 176.094 0.083 0.000 1.044 78 V CA -0.429 61.905 62.300 0.056 0.000 1.026 78 V CB 1.350 33.203 31.823 0.049 0.000 0.981 78 V HN 0.209 nan 8.190 nan 0.000 0.480 79 V N 4.304 124.294 119.914 0.126 0.000 2.487 79 V HA 0.440 4.561 4.120 0.001 0.000 0.298 79 V C -0.194 175.978 176.094 0.130 0.000 1.028 79 V CA -0.419 61.985 62.300 0.172 0.000 0.860 79 V CB 1.605 33.611 31.823 0.305 0.000 0.991 79 V HN 1.002 nan 8.190 nan 0.000 0.427 80 C N 3.719 123.101 119.300 0.137 0.000 2.507 80 C HA 0.681 5.142 4.460 0.001 0.000 0.319 80 C C 0.164 175.180 174.990 0.043 0.000 1.208 80 C CA -0.714 58.316 59.018 0.020 0.000 1.619 80 C CB 1.158 28.901 27.740 0.004 0.000 2.230 80 C HN 0.910 nan 8.230 nan 0.000 0.492 81 C N 2.489 121.708 119.300 -0.135 0.000 2.345 81 C HA 0.663 5.123 4.460 0.001 0.000 0.323 81 C C -0.818 174.035 174.990 -0.229 0.000 1.276 81 C CA -0.577 58.407 59.018 -0.057 0.000 1.543 81 C CB -0.659 27.034 27.740 -0.078 0.000 2.211 81 C HN 0.830 nan 8.230 nan 0.000 0.493 82 Y N 0.938 121.287 120.300 0.081 0.000 2.429 82 Y HA 0.666 5.216 4.550 0.001 0.000 0.342 82 Y C 0.698 176.627 175.900 0.048 0.000 1.004 82 Y CA -0.094 58.030 58.100 0.040 0.000 1.075 82 Y CB 1.876 40.350 38.460 0.023 0.000 1.214 82 Y HN 0.811 nan 8.280 nan 0.000 0.455 83 G N 1.639 110.535 108.800 0.159 0.000 2.566 83 G HA2 0.524 4.485 3.960 0.001 0.000 0.311 83 G HA3 0.524 4.485 3.960 0.001 0.000 0.311 83 G C -1.931 173.029 174.900 0.099 0.000 1.322 83 G CA -0.747 44.416 45.100 0.106 0.000 0.969 83 G HN 0.493 nan 8.290 nan 0.000 0.490 84 Q N 1.118 120.977 119.800 0.099 0.000 2.309 84 Q HA 0.385 4.725 4.340 0.001 0.000 0.270 84 Q C -0.646 175.399 176.000 0.075 0.000 1.023 84 Q CA -0.704 55.146 55.803 0.078 0.000 0.758 84 Q CB 1.765 30.549 28.738 0.078 0.000 1.247 84 Q HN 0.651 nan 8.270 nan 0.000 0.455 85 C N 5.927 125.262 119.300 0.059 0.000 2.627 85 C HA 0.254 4.715 4.460 0.001 0.000 0.404 85 C C 1.292 176.316 174.990 0.056 0.000 1.340 85 C CA -0.281 58.774 59.018 0.062 0.000 1.758 85 C CB -0.995 26.771 27.740 0.045 0.000 2.501 85 C HN 1.048 nan 8.230 nan 0.000 0.588 86 L N 3.891 125.153 121.223 0.065 0.000 2.354 86 L HA 0.289 4.630 4.340 0.001 0.000 0.212 86 L C 0.992 177.887 176.870 0.042 0.000 1.091 86 L CA 0.615 55.485 54.840 0.051 0.000 0.828 86 L CB -0.378 41.713 42.059 0.053 0.000 0.973 86 L HN 0.710 nan 8.230 nan 0.000 0.461 87 K N 0.038 120.467 120.400 0.048 0.000 2.589 87 K HA 0.470 4.791 4.320 0.001 0.000 0.265 87 K C -1.956 174.671 176.600 0.044 0.000 0.935 87 K CA -0.473 55.838 56.287 0.039 0.000 0.850 87 K CB 2.591 35.112 32.500 0.034 0.000 1.372 87 K HN -0.288 nan 8.250 nan 0.000 0.420 88 V N 2.562 122.496 119.914 0.033 0.000 2.525 88 V HA 0.551 4.672 4.120 0.001 0.000 0.299 88 V C 0.582 176.690 176.094 0.024 0.000 1.034 88 V CA -0.518 61.801 62.300 0.032 0.000 0.863 88 V CB 1.360 33.196 31.823 0.023 0.000 0.999 88 V HN 0.939 nan 8.190 nan 0.000 0.423 89 G N 2.722 111.539 108.800 0.027 0.000 2.543 89 G HA2 0.367 4.328 3.960 0.001 0.000 0.267 89 G HA3 0.367 4.328 3.960 0.001 0.000 0.267 89 G C 0.663 175.571 174.900 0.013 0.000 1.406 89 G CA -0.278 44.834 45.100 0.019 0.000 1.048 89 G HN 0.687 nan 8.290 nan 0.000 0.548 90 R N -1.083 119.423 120.500 0.010 0.000 2.073 90 R HA -0.102 4.239 4.340 0.001 0.000 0.234 90 R C 2.396 178.702 176.300 0.009 0.000 1.134 90 R CA 2.534 58.637 56.100 0.006 0.000 0.952 90 R CB -0.160 30.143 30.300 0.004 0.000 0.850 90 R HN 0.492 nan 8.270 nan 0.000 0.433 91 S N -1.492 114.219 115.700 0.018 0.000 2.589 91 S HA 0.126 4.597 4.470 0.001 0.000 0.235 91 S C 0.422 175.049 174.600 0.045 0.000 1.051 91 S CA -0.189 58.027 58.200 0.027 0.000 0.978 91 S CB 0.451 63.667 63.200 0.027 0.000 0.929 91 S HN 0.280 nan 8.310 nan 0.000 0.523 92 S N 1.466 117.195 115.700 0.047 0.000 2.616 92 S HA 0.770 5.241 4.470 0.001 0.000 0.277 92 S C -0.579 174.072 174.600 0.084 0.000 1.234 92 S CA -0.752 57.490 58.200 0.070 0.000 1.028 92 S CB 0.636 63.869 63.200 0.054 0.000 0.988 92 S HN 0.365 nan 8.310 nan 0.000 0.522 93 I N 1.260 121.911 120.570 0.134 0.000 2.512 93 I HA 0.422 4.593 4.170 0.001 0.000 0.287 93 I C -0.369 175.877 176.117 0.215 0.000 1.069 93 I CA -0.510 60.882 61.300 0.153 0.000 1.056 93 I CB 2.099 40.187 38.000 0.147 0.000 1.229 93 I HN 0.644 nan 8.210 nan 0.000 0.429 94 K N 7.163 127.655 120.400 0.152 0.000 2.213 94 K HA 0.738 5.059 4.320 0.001 0.000 0.270 94 K C -1.338 175.364 176.600 0.170 0.000 1.002 94 K CA -0.407 55.968 56.287 0.147 0.000 0.868 94 K CB 1.166 33.714 32.500 0.080 0.000 1.093 94 K HN 0.572 nan 8.250 nan 0.000 0.454 95 I N 3.976 124.687 120.570 0.234 0.000 2.534 95 I HA 0.218 4.389 4.170 0.001 0.000 0.288 95 I C -0.608 175.644 176.117 0.226 0.000 1.077 95 I CA -0.835 60.598 61.300 0.223 0.000 1.051 95 I CB 2.083 40.242 38.000 0.265 0.000 1.234 95 I HN 0.490 nan 8.210 nan 0.000 0.425 96 K N 5.772 126.268 120.400 0.160 0.000 2.258 96 K HA 0.569 4.890 4.320 0.001 0.000 0.284 96 K C -1.217 175.488 176.600 0.174 0.000 1.051 96 K CA -0.370 56.009 56.287 0.154 0.000 0.923 96 K CB 1.155 33.719 32.500 0.106 0.000 1.046 96 K HN 0.394 nan 8.250 nan 0.000 0.474 97 V N 4.504 124.542 119.914 0.206 0.000 2.417 97 V HA 0.268 4.389 4.120 0.001 0.000 0.291 97 V C -0.538 175.668 176.094 0.186 0.000 1.024 97 V CA -0.779 61.636 62.300 0.192 0.000 0.861 97 V CB 1.507 33.443 31.823 0.189 0.000 0.985 97 V HN 0.820 nan 8.190 nan 0.000 0.436 98 E N 2.899 123.247 120.200 0.246 0.000 2.183 98 E HA 0.604 4.955 4.350 0.001 0.000 0.271 98 E C -1.300 175.515 176.600 0.359 0.000 0.919 98 E CA -0.722 55.848 56.400 0.283 0.000 0.781 98 E CB 2.621 32.584 29.700 0.438 0.000 1.140 98 E HN 0.448 nan 8.360 nan 0.000 0.402 99 V N 2.903 122.944 119.914 0.212 0.000 2.394 99 V HA 0.326 4.446 4.120 0.001 0.000 0.282 99 V C -0.904 175.292 176.094 0.170 0.000 1.031 99 V CA -0.679 61.755 62.300 0.223 0.000 0.881 99 V CB 0.291 32.192 31.823 0.130 0.000 0.982 99 V HN 0.606 nan 8.190 nan 0.000 0.451 100 W N 3.327 124.714 121.300 0.146 0.000 2.761 100 W HA 0.750 5.411 4.660 0.001 0.000 0.340 100 W C -0.321 176.204 176.519 0.009 0.000 1.072 100 W CA -0.789 56.606 57.345 0.083 0.000 1.215 100 W CB 2.036 31.583 29.460 0.146 0.000 1.420 100 W HN 0.533 nan 8.180 nan 0.000 0.519 101 V N 0.224 120.159 119.914 0.035 0.000 2.715 101 V HA 0.713 4.834 4.120 0.001 0.000 0.310 101 V C -0.803 175.241 176.094 -0.084 0.000 1.054 101 V CA -1.479 60.775 62.300 -0.076 0.000 0.928 101 V CB 1.679 33.363 31.823 -0.232 0.000 1.007 101 V HN 0.553 nan 8.190 nan 0.000 0.437 102 K N 2.305 122.696 120.400 -0.014 0.000 2.397 102 K HA 0.505 4.826 4.320 0.001 0.000 0.253 102 K C -0.836 175.766 176.600 0.002 0.000 0.932 102 K CA -0.778 55.512 56.287 0.005 0.000 0.795 102 K CB 1.711 34.242 32.500 0.051 0.000 1.159 102 K HN 0.734 nan 8.250 nan 0.000 0.424 103 K N 4.127 124.536 120.400 0.016 0.000 2.284 103 K HA 0.103 4.424 4.320 0.001 0.000 0.287 103 K C 0.750 177.372 176.600 0.036 0.000 1.081 103 K CA -0.049 56.259 56.287 0.035 0.000 0.910 103 K CB 1.288 33.827 32.500 0.065 0.000 1.088 103 K HN 0.560 nan 8.250 nan 0.000 0.478 104 V N -0.654 119.277 119.914 0.029 0.000 3.570 104 V HA 0.358 4.479 4.120 0.001 0.000 0.257 104 V C 0.894 177.002 176.094 0.022 0.000 1.272 104 V CA 0.610 62.926 62.300 0.026 0.000 1.079 104 V CB 0.475 32.312 31.823 0.023 0.000 0.829 104 V HN 0.513 nan 8.190 nan 0.000 0.454 105 A N 0.656 123.489 122.820 0.021 0.000 2.573 105 A HA 0.778 5.098 4.320 0.001 0.000 0.269 105 A C 0.338 177.933 177.584 0.018 0.000 0.901 105 A CA 0.521 52.569 52.037 0.017 0.000 1.066 105 A CB -0.095 18.912 19.000 0.012 0.000 1.221 105 A HN 1.029 nan 8.150 nan 0.000 0.483 106 S N -1.168 114.547 115.700 0.025 0.000 2.588 106 S HA 0.695 5.166 4.470 0.001 0.000 0.269 106 S C -1.445 173.179 174.600 0.039 0.000 1.157 106 S CA -0.778 57.439 58.200 0.029 0.000 0.824 106 S CB 1.410 64.627 63.200 0.028 0.000 1.126 106 S HN 0.083 nan 8.310 nan 0.000 0.464 107 E N 1.762 121.987 120.200 0.041 0.000 2.231 107 E HA 0.545 4.896 4.350 0.001 0.000 0.277 107 E C -2.489 174.149 176.600 0.064 0.000 0.999 107 E CA -1.968 54.459 56.400 0.046 0.000 0.827 107 E CB 1.027 30.748 29.700 0.034 0.000 1.101 107 E HN 0.553 nan 8.360 nan 0.000 0.393 108 P HA 0.317 nan 4.420 nan 0.000 0.286 108 P C 0.176 177.516 177.300 0.067 0.000 1.269 108 P CA -0.329 62.808 63.100 0.060 0.000 0.787 108 P CB 0.775 32.511 31.700 0.060 0.000 0.920 109 I N 1.550 122.150 120.570 0.051 0.000 2.813 109 I HA 0.069 4.240 4.170 0.001 0.000 0.287 109 I C 1.756 177.906 176.117 0.054 0.000 1.196 109 I CA 1.528 62.856 61.300 0.048 0.000 1.421 109 I CB -0.131 37.890 38.000 0.035 0.000 1.365 109 I HN 0.804 nan 8.210 nan 0.000 0.591 110 G N 3.911 112.743 108.800 0.054 0.000 2.284 110 G HA2 -0.313 3.647 3.960 0.001 0.000 0.247 110 G HA3 -0.313 3.647 3.960 0.001 0.000 0.247 110 G C 0.359 175.307 174.900 0.080 0.000 1.012 110 G CA 0.250 45.385 45.100 0.057 0.000 0.618 110 G HN 0.696 nan 8.290 nan 0.000 0.521 111 E N 1.045 121.308 120.200 0.105 0.000 2.414 111 E HA 0.437 4.788 4.350 0.001 0.000 0.263 111 E C 0.467 177.160 176.600 0.156 0.000 1.000 111 E CA -0.020 56.478 56.400 0.163 0.000 0.914 111 E CB 0.238 30.071 29.700 0.222 0.000 0.948 111 E HN 0.500 nan 8.360 nan 0.000 0.444 112 R N 3.076 123.702 120.500 0.211 0.000 2.686 112 R HA 0.474 4.815 4.340 0.001 0.000 0.286 112 R C -1.346 175.169 176.300 0.359 0.000 0.969 112 R CA -0.705 55.512 56.100 0.195 0.000 0.898 112 R CB 1.389 31.844 30.300 0.258 0.000 1.183 112 R HN 0.522 nan 8.270 nan 0.000 0.456 113 Y N -2.155 118.289 120.300 0.240 0.000 2.677 113 Y HA 0.439 4.990 4.550 0.003 0.000 0.334 113 Y C -1.046 174.511 175.900 -0.572 0.000 1.196 113 Y CA -1.548 56.496 58.100 -0.092 0.000 1.059 113 Y CB 0.508 38.912 38.460 -0.094 0.000 1.315 113 Y HN 0.580 nan 8.280 nan 0.000 0.455 114 C N 2.750 121.433 119.300 -1.028 0.000 2.499 114 C HA 0.552 5.013 4.460 0.001 0.000 0.386 114 C C 1.511 176.292 174.990 -0.349 0.000 1.293 114 C CA 0.445 58.738 59.018 -1.209 0.000 1.884 114 C CB -0.479 26.479 27.740 -1.304 0.000 2.509 114 C HN 0.915 nan 8.230 nan 0.000 0.566 115 V N 3.530 123.314 119.914 -0.216 0.000 3.523 115 V HA 0.389 4.510 4.120 0.001 0.000 0.255 115 V C 0.512 176.610 176.094 0.007 0.000 1.226 115 V CA 0.580 62.880 62.300 -0.000 0.000 1.092 115 V CB -0.354 31.515 31.823 0.078 0.000 0.817 115 V HN 0.851 nan 8.190 nan 0.000 0.458 116 T N 1.979 116.504 114.554 -0.049 0.000 3.159 116 T HA 0.573 4.923 4.350 0.001 0.000 0.343 116 T C -1.677 172.981 174.700 -0.070 0.000 1.364 116 T CA -0.225 61.843 62.100 -0.053 0.000 1.102 116 T CB 2.317 71.195 68.868 0.017 0.000 1.263 116 T HN 0.744 nan 8.240 nan 0.000 0.477 117 D N 0.467 120.796 120.400 -0.118 0.000 2.531 117 D HA 0.856 5.497 4.640 0.001 0.000 0.244 117 D C -0.910 175.329 176.300 -0.102 0.000 1.090 117 D CA -1.037 52.929 54.000 -0.056 0.000 0.989 117 D CB 1.615 42.399 40.800 -0.026 0.000 1.433 117 D HN 0.905 nan 8.370 nan 0.000 0.492 118 A N -0.406 122.405 122.820 -0.015 0.000 2.597 118 A HA 0.607 4.928 4.320 0.001 0.000 0.292 118 A C -1.892 175.698 177.584 0.011 0.000 1.057 118 A CA -0.793 51.201 52.037 -0.071 0.000 0.674 118 A CB 1.506 20.463 19.000 -0.070 0.000 1.278 118 A HN 0.615 nan 8.150 nan 0.000 0.416 119 V N 1.284 121.127 119.914 -0.117 0.000 2.443 119 V HA 0.555 4.676 4.120 0.001 0.000 0.293 119 V C -1.179 174.822 176.094 -0.156 0.000 1.021 119 V CA -0.188 62.098 62.300 -0.024 0.000 0.848 119 V CB 0.911 32.712 31.823 -0.037 0.000 0.998 119 V HN 0.684 nan 8.190 nan 0.000 0.424 120 F N 1.999 121.916 119.950 -0.055 0.000 2.425 120 F HA 0.650 5.179 4.527 0.002 0.000 0.331 120 F C 0.769 176.430 175.800 -0.231 0.000 1.085 120 F CA -0.301 57.578 58.000 -0.201 0.000 1.028 120 F CB 2.208 41.091 39.000 -0.195 0.000 1.177 120 F HN 0.328 nan 8.300 nan 0.000 0.487 121 T N 3.821 118.234 114.554 -0.236 0.000 2.809 121 T HA 0.564 4.914 4.350 0.001 0.000 0.284 121 T C -0.945 173.531 174.700 -0.373 0.000 0.992 121 T CA -0.459 61.544 62.100 -0.163 0.000 0.957 121 T CB 0.373 69.188 68.868 -0.089 0.000 0.942 121 T HN 0.153 nan 8.240 nan 0.000 0.439 122 F N 1.269 121.267 119.950 0.079 0.000 2.523 122 F HA 0.748 5.276 4.527 0.002 0.000 0.329 122 F C -0.041 175.780 175.800 0.035 0.000 1.061 122 F CA -1.193 56.840 58.000 0.055 0.000 0.967 122 F CB 1.521 40.544 39.000 0.039 0.000 1.218 122 F HN 0.163 nan 8.300 nan 0.000 0.480 123 V N 1.695 121.739 119.914 0.216 0.000 2.531 123 V HA 0.670 4.791 4.120 0.001 0.000 0.301 123 V C -0.252 175.906 176.094 0.107 0.000 1.034 123 V CA -1.198 61.177 62.300 0.125 0.000 0.865 123 V CB 1.528 33.397 31.823 0.076 0.000 0.995 123 V HN 0.943 nan 8.190 nan 0.000 0.424 124 A N 4.754 127.619 122.820 0.076 0.000 2.440 124 A HA 0.684 5.005 4.320 0.001 0.000 0.251 124 A C -0.078 177.532 177.584 0.043 0.000 1.089 124 A CA -0.039 52.029 52.037 0.052 0.000 0.779 124 A CB 0.434 19.456 19.000 0.036 0.000 1.022 124 A HN 1.503 nan 8.150 nan 0.000 0.492 125 V N 0.454 120.391 119.914 0.038 0.000 3.040 125 V HA 0.752 4.872 4.120 0.001 0.000 0.312 125 V C -0.436 175.672 176.094 0.024 0.000 1.115 125 V CA -0.796 61.523 62.300 0.031 0.000 0.998 125 V CB 1.837 33.680 31.823 0.034 0.000 1.042 125 V HN 0.935 nan 8.190 nan 0.000 0.433 126 D N 1.139 121.551 120.400 0.020 0.000 2.440 126 D HA 0.233 4.874 4.640 0.001 0.000 0.269 126 D C 0.728 177.037 176.300 0.015 0.000 1.249 126 D CA -0.423 53.587 54.000 0.016 0.000 1.055 126 D CB 0.088 40.896 40.800 0.013 0.000 1.104 126 D HN 0.391 nan 8.370 nan 0.000 0.561 127 N N -0.502 118.205 118.700 0.012 0.000 2.272 127 N HA -0.119 4.622 4.740 0.001 0.000 0.185 127 N C 0.677 176.194 175.510 0.011 0.000 1.014 127 N CA 0.666 53.722 53.050 0.010 0.000 0.870 127 N CB -0.379 38.113 38.487 0.008 0.000 0.975 127 N HN 0.396 nan 8.380 nan 0.000 0.433 128 N N -0.247 118.460 118.700 0.011 0.000 2.398 128 N HA 0.065 4.805 4.740 0.001 0.000 0.188 128 N C 0.952 176.471 175.510 0.014 0.000 1.122 128 N CA 0.737 53.794 53.050 0.012 0.000 0.866 128 N CB 0.550 39.044 38.487 0.010 0.000 0.970 128 N HN 0.289 nan 8.380 nan 0.000 0.462 129 G N 1.181 109.991 108.800 0.017 0.000 2.141 129 G HA2 -0.273 3.688 3.960 0.001 0.000 0.242 129 G HA3 -0.273 3.688 3.960 0.001 0.000 0.242 129 G C -0.003 174.910 174.900 0.021 0.000 0.982 129 G CA -0.273 44.840 45.100 0.021 0.000 0.662 129 G HN 0.275 nan 8.290 nan 0.000 0.527 130 R N 0.306 120.817 120.500 0.018 0.000 2.536 130 R HA 0.588 4.929 4.340 0.001 0.000 0.279 130 R C 0.639 176.950 176.300 0.019 0.000 1.001 130 R CA -0.113 55.997 56.100 0.017 0.000 1.027 130 R CB 1.267 31.575 30.300 0.013 0.000 1.096 130 R HN 0.216 nan 8.270 nan 0.000 0.502 131 S N 1.406 117.118 115.700 0.019 0.000 2.558 131 S HA -0.019 4.452 4.470 0.001 0.000 0.291 131 S C 0.040 174.651 174.600 0.017 0.000 1.306 131 S CA 0.069 58.282 58.200 0.021 0.000 1.056 131 S CB 0.275 63.486 63.200 0.019 0.000 0.836 131 S HN 0.611 nan 8.310 nan 0.000 0.504 132 R N 2.130 122.641 120.500 0.019 0.000 2.795 132 R HA 0.498 4.838 4.340 0.001 0.000 0.275 132 R C -1.118 175.188 176.300 0.011 0.000 0.981 132 R CA -0.910 55.199 56.100 0.013 0.000 0.917 132 R CB 0.623 30.931 30.300 0.014 0.000 1.202 132 R HN 0.424 nan 8.270 nan 0.000 0.469 133 T N 3.187 117.743 114.554 0.004 0.000 2.799 133 T HA 0.208 4.559 4.350 0.001 0.000 0.296 133 T C 0.670 175.362 174.700 -0.012 0.000 0.947 133 T CA -0.202 61.897 62.100 -0.003 0.000 1.141 133 T CB 0.045 68.909 68.868 -0.007 0.000 0.891 133 T HN 0.335 nan 8.240 nan 0.000 0.533 134 I N 7.478 128.040 120.570 -0.015 0.000 2.742 134 I HA 0.065 4.236 4.170 0.001 0.000 0.287 134 I C -1.484 174.591 176.117 -0.070 0.000 1.186 134 I CA -1.513 59.765 61.300 -0.036 0.000 1.417 134 I CB 0.252 38.235 38.000 -0.028 0.000 1.377 134 I HN 0.368 nan 8.210 nan 0.000 0.556 135 P HA 0.101 nan 4.420 nan 0.000 0.271 135 P C -0.151 177.049 177.300 -0.167 0.000 1.220 135 P CA -0.188 62.831 63.100 -0.134 0.000 0.768 135 P CB 0.891 32.492 31.700 -0.165 0.000 0.848 136 R N 1.123 121.560 120.500 -0.106 0.000 2.146 136 R HA 0.079 4.420 4.340 0.001 0.000 0.206 136 R C 0.494 176.745 176.300 -0.080 0.000 1.049 136 R CA 0.251 56.299 56.100 -0.087 0.000 1.029 136 R CB -0.122 30.147 30.300 -0.052 0.000 0.949 136 R HN 0.511 nan 8.270 nan 0.000 0.471 137 E N 2.072 122.233 120.200 -0.066 0.000 2.417 137 E HA -0.057 4.293 4.350 0.001 0.000 0.261 137 E C -0.277 176.295 176.600 -0.047 0.000 1.000 137 E CA 0.278 56.652 56.400 -0.044 0.000 0.919 137 E CB 0.003 29.685 29.700 -0.030 0.000 0.955 137 E HN 0.131 nan 8.360 nan 0.000 0.455 138 N N 3.409 122.095 118.700 -0.024 0.000 2.707 138 N HA -0.300 4.441 4.740 0.001 0.000 0.253 138 N C -1.107 174.408 175.510 0.008 0.000 0.998 138 N CA 0.220 53.270 53.050 0.000 0.000 0.751 138 N CB -0.585 37.912 38.487 0.018 0.000 0.920 138 N HN 0.330 nan 8.380 nan 0.000 0.539 139 N N 1.174 119.844 118.700 -0.051 0.000 2.678 139 N HA 0.147 4.888 4.740 0.001 0.000 0.231 139 N C 0.586 176.115 175.510 0.031 0.000 1.038 139 N CA -0.165 52.836 53.050 -0.082 0.000 0.932 139 N CB 0.763 39.070 38.487 -0.300 0.000 1.176 139 N HN 0.388 nan 8.380 nan 0.000 0.511 140 Q N 0.861 120.721 119.800 0.099 0.000 2.230 140 Q HA -0.033 4.308 4.340 0.001 0.000 0.202 140 Q C 0.705 176.741 176.000 0.061 0.000 0.963 140 Q CA 0.905 56.744 55.803 0.061 0.000 0.866 140 Q CB 0.455 29.223 28.738 0.049 0.000 0.931 140 Q HN 0.605 nan 8.270 nan 0.000 0.452 141 E N 0.682 120.946 120.200 0.106 0.000 2.107 141 E HA -0.147 4.204 4.350 0.001 0.000 0.191 141 E C 2.037 178.666 176.600 0.049 0.000 0.982 141 E CA 0.585 57.028 56.400 0.072 0.000 0.809 141 E CB -0.034 29.718 29.700 0.086 0.000 0.756 141 E HN 0.202 nan 8.360 nan 0.000 0.459 142 L N 1.771 123.019 121.223 0.043 0.000 2.056 142 L HA -0.128 4.213 4.340 0.001 0.000 0.207 142 L C 2.239 179.110 176.870 0.003 0.000 1.078 142 L CA 1.832 56.675 54.840 0.005 0.000 0.749 142 L CB -0.371 41.665 42.059 -0.039 0.000 0.901 142 L HN 0.024 nan 8.230 nan 0.000 0.433 143 E N -0.387 119.815 120.200 0.003 0.000 2.058 143 E HA -0.310 4.041 4.350 0.001 0.000 0.194 143 E C 2.249 178.853 176.600 0.006 0.000 0.997 143 E CA 1.547 57.949 56.400 0.002 0.000 0.801 143 E CB -0.143 29.559 29.700 0.004 0.000 0.746 143 E HN 0.495 nan 8.360 nan 0.000 0.450 144 K N 0.016 120.423 120.400 0.011 0.000 2.057 144 K HA -0.166 4.155 4.320 0.001 0.000 0.207 144 K C 1.999 178.605 176.600 0.010 0.000 1.049 144 K CA 1.201 57.494 56.287 0.010 0.000 0.931 144 K CB -0.147 32.360 32.500 0.011 0.000 0.714 144 K HN 0.136 nan 8.250 nan 0.000 0.440 145 A N 1.337 124.164 122.820 0.012 0.000 1.898 145 A HA -0.089 4.231 4.320 0.001 0.000 0.216 145 A C 2.125 179.717 177.584 0.013 0.000 1.181 145 A CA 1.139 53.184 52.037 0.014 0.000 0.620 145 A CB -0.514 18.496 19.000 0.016 0.000 0.819 145 A HN 0.313 nan 8.150 nan 0.000 0.442 146 L N -0.831 120.398 121.223 0.010 0.000 2.093 146 L HA -0.158 4.182 4.340 0.001 0.000 0.208 146 L C 3.075 179.950 176.870 0.007 0.000 1.085 146 L CA 0.934 55.779 54.840 0.008 0.000 0.755 146 L CB -0.551 41.510 42.059 0.003 0.000 0.904 146 L HN 0.439 nan 8.230 nan 0.000 0.435 147 A N 0.244 123.068 122.820 0.006 0.000 1.933 147 A HA -0.157 4.164 4.320 0.001 0.000 0.218 147 A C 2.234 179.822 177.584 0.007 0.000 1.175 147 A CA 1.404 53.444 52.037 0.005 0.000 0.628 147 A CB -0.597 18.406 19.000 0.004 0.000 0.814 147 A HN 0.371 nan 8.150 nan 0.000 0.444 148 L N -0.848 120.381 121.223 0.009 0.000 2.109 148 L HA -0.107 4.234 4.340 0.001 0.000 0.207 148 L C 2.401 179.279 176.870 0.013 0.000 1.086 148 L CA 0.945 55.791 54.840 0.011 0.000 0.760 148 L CB -0.480 41.587 42.059 0.014 0.000 0.910 148 L HN 0.338 nan 8.230 nan 0.000 0.437 149 I N -0.553 120.026 120.570 0.014 0.000 2.226 149 I HA -0.278 3.893 4.170 0.001 0.000 0.245 149 I C 2.575 178.699 176.117 0.011 0.000 1.100 149 I CA 1.113 62.422 61.300 0.015 0.000 1.374 149 I CB -0.292 37.718 38.000 0.017 0.000 1.057 149 I HN 0.156 nan 8.210 nan 0.000 0.413 150 S N 0.196 115.901 115.700 0.009 0.000 2.407 150 S HA -0.188 4.283 4.470 0.001 0.000 0.235 150 S C 0.654 175.258 174.600 0.006 0.000 1.036 150 S CA 1.437 59.641 58.200 0.007 0.000 1.013 150 S CB -0.574 62.629 63.200 0.005 0.000 0.820 150 S HN 0.613 nan 8.310 nan 0.000 0.476 151 E N 0.000 120.204 120.200 0.007 0.000 2.725 151 E HA 0.000 4.351 4.350 0.001 0.000 0.291 151 E CA 0.000 56.404 56.400 0.006 0.000 0.976 151 E CB 0.000 29.703 29.700 0.004 0.000 0.812 151 E HN 0.000 nan 8.360 nan 0.000 0.440