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 3alu_1_A DATA FIRST_RESID 1 DATA SEQUENCE CLTScPPLWT GFNGKcFRLF HNHLNFDNAE NAcRQFGLAS CSGDELATGH DATA SEQUENCE LASIHSAESQ AFLTELVKTS LPDLITGGWA PQVYIGMKVG STNSDQTWTD DATA SEQUENCE GSSVDYDGWV SGEPNNGPNS RGAIAAGDYS RGFWADVYSN NNFKYIcQLP DATA SEQUENCE CVHYTLE 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.961 174.990 -0.048 0.000 1.270 1 C CA 0.000 58.996 59.018 -0.037 0.000 1.963 1 C CB 0.000 27.714 27.740 -0.043 0.000 2.134 2 L N 2.582 123.781 121.223 -0.040 0.000 2.334 2 L HA 0.642 4.982 4.340 0.000 0.000 0.272 2 L C 0.812 177.652 176.870 -0.049 0.000 1.020 2 L CA -0.163 54.650 54.840 -0.046 0.000 0.812 2 L CB 2.171 44.216 42.059 -0.023 0.000 1.264 2 L HN 0.850 nan 8.230 nan 0.000 0.439 3 T N 0.879 115.395 114.554 -0.064 0.000 2.888 3 T HA 0.085 4.435 4.350 0.000 0.000 0.301 3 T C 0.146 174.829 174.700 -0.029 0.000 1.001 3 T CA -0.183 61.883 62.100 -0.058 0.000 1.147 3 T CB 0.411 69.235 68.868 -0.073 0.000 0.931 3 T HN 0.491 nan 8.240 nan 0.000 0.541 4 S N 2.263 117.943 115.700 -0.032 0.000 2.475 4 S HA 0.505 4.975 4.470 0.000 0.000 0.281 4 S C -0.086 174.495 174.600 -0.032 0.000 1.198 4 S CA -0.796 57.391 58.200 -0.022 0.000 1.063 4 S CB 0.238 63.424 63.200 -0.023 0.000 0.972 4 S HN 0.791 nan 8.310 nan 0.000 0.486 5 c N 3.429 122.026 118.600 -0.006 0.000 3.080 5 c HA 0.694 5.264 4.570 0.000 0.000 0.307 5 c C -2.263 171.833 174.090 0.010 0.000 1.311 5 c CA -1.387 54.937 56.329 -0.008 0.000 1.533 5 c CB 1.150 43.708 42.510 0.080 0.000 1.970 5 c HN 0.605 nan 8.230 nan 0.000 0.467 6 P HA 0.377 nan 4.420 nan 0.000 0.276 6 P C -2.775 174.632 177.300 0.177 0.000 1.261 6 P CA -1.158 61.957 63.100 0.025 0.000 0.800 6 P CB -0.505 31.142 31.700 -0.089 0.000 1.066 7 P HA 0.065 nan 4.420 nan 0.000 0.262 7 P C 0.355 177.786 177.300 0.217 0.000 1.182 7 P CA 0.617 63.808 63.100 0.152 0.000 0.761 7 P CB 0.036 31.802 31.700 0.109 0.000 0.795 8 L N -1.992 119.297 121.223 0.109 0.000 4.610 8 L HA -0.223 4.117 4.340 0.000 0.000 0.397 8 L C 0.066 176.846 176.870 -0.150 0.000 0.806 8 L CA 0.672 55.491 54.840 -0.034 0.000 2.169 8 L CB -1.759 40.243 42.059 -0.095 0.000 1.402 8 L HN 0.405 nan 8.230 nan 0.000 0.603 9 W N 0.155 121.422 121.300 -0.055 0.000 2.415 9 W HA 0.675 5.335 4.660 -0.000 0.000 0.355 9 W C 0.774 177.302 176.519 0.015 0.000 1.161 9 W CA -0.031 57.285 57.345 -0.048 0.000 1.315 9 W CB 1.032 30.447 29.460 -0.075 0.000 1.261 9 W HN -0.271 nan 8.180 nan 0.000 0.636 10 T N 0.235 114.971 114.554 0.304 0.000 2.933 10 T HA 0.652 5.002 4.350 0.000 0.000 0.305 10 T C -0.520 174.391 174.700 0.351 0.000 1.092 10 T CA -0.552 61.716 62.100 0.279 0.000 1.008 10 T CB 0.736 69.759 68.868 0.258 0.000 1.102 10 T HN 0.621 nan 8.240 nan 0.000 0.469 11 G N 2.188 111.122 108.800 0.223 0.000 2.388 11 G HA2 0.712 4.672 3.960 0.000 0.000 0.330 11 G HA3 0.712 4.672 3.960 0.000 0.000 0.330 11 G C -1.709 173.213 174.900 0.036 0.000 1.142 11 G CA -0.524 44.654 45.100 0.129 0.000 0.908 11 G HN 0.640 nan 8.290 nan 0.000 0.473 12 F N 2.153 122.000 119.950 -0.173 0.000 2.605 12 F HA 0.389 4.915 4.527 -0.000 0.000 0.320 12 F C 0.459 176.177 175.800 -0.136 0.000 1.159 12 F CA -0.819 56.948 58.000 -0.387 0.000 0.999 12 F CB 1.679 40.029 39.000 -1.084 0.000 1.258 12 F HN 0.544 nan 8.300 nan 0.000 0.464 13 N N 4.142 122.425 118.700 -0.695 0.000 2.716 13 N HA -0.216 4.524 4.740 0.000 0.000 0.250 13 N C 0.819 176.210 175.510 -0.199 0.000 1.033 13 N CA 1.659 54.423 53.050 -0.476 0.000 0.727 13 N CB -0.743 37.465 38.487 -0.465 0.000 0.950 13 N HN 1.520 nan 8.380 nan 0.000 0.541 14 G N -1.216 107.484 108.800 -0.166 0.000 2.176 14 G HA2 -0.302 3.658 3.960 0.000 0.000 0.253 14 G HA3 -0.302 3.658 3.960 0.000 0.000 0.253 14 G C 0.016 174.842 174.900 -0.124 0.000 0.979 14 G CA 0.871 45.897 45.100 -0.124 0.000 0.641 14 G HN 0.535 nan 8.290 nan 0.000 0.530 15 K N -0.664 119.662 120.400 -0.122 0.000 2.267 15 K HA 0.695 5.015 4.320 0.000 0.000 0.246 15 K C -0.556 175.830 176.600 -0.356 0.000 0.954 15 K CA -0.620 55.500 56.287 -0.279 0.000 0.824 15 K CB 2.087 34.361 32.500 -0.377 0.000 1.167 15 K HN 0.132 nan 8.250 nan 0.000 0.431 16 c N 2.032 120.357 118.600 -0.459 0.000 2.379 16 c HA 0.603 5.174 4.570 0.000 0.000 0.323 16 c C -0.848 173.147 174.090 -0.160 0.000 1.262 16 c CA -0.856 55.360 56.329 -0.189 0.000 1.581 16 c CB -0.656 41.781 42.510 -0.121 0.000 2.221 16 c HN 0.631 nan 8.230 nan 0.000 0.497 17 F N 1.611 121.818 119.950 0.428 0.000 2.593 17 F HA 0.774 5.301 4.527 0.000 0.000 0.320 17 F C 0.231 176.076 175.800 0.074 0.000 1.060 17 F CA -0.828 57.386 58.000 0.356 0.000 0.940 17 F CB 1.419 40.578 39.000 0.266 0.000 1.268 17 F HN 0.415 nan 8.300 nan 0.000 0.475 18 R N 2.024 122.457 120.500 -0.113 0.000 2.535 18 R HA 0.540 4.880 4.340 0.000 0.000 0.274 18 R C -2.200 173.732 176.300 -0.613 0.000 1.090 18 R CA -0.897 54.751 56.100 -0.754 0.000 0.930 18 R CB 1.731 30.848 30.300 -1.973 0.000 1.223 18 R HN 0.703 nan 8.270 nan 0.000 0.441 19 L N 4.775 125.642 121.223 -0.593 0.000 2.319 19 L HA 0.477 4.817 4.340 0.000 0.000 0.280 19 L C -1.547 174.863 176.870 -0.768 0.000 1.099 19 L CA 0.486 55.010 54.840 -0.527 0.000 0.828 19 L CB 0.441 42.249 42.059 -0.419 0.000 1.150 19 L HN 0.506 nan 8.230 nan 0.000 0.442 20 F N 4.017 123.629 119.950 -0.563 0.000 2.450 20 F HA 0.399 4.927 4.527 0.001 0.000 0.332 20 F C 1.271 176.809 175.800 -0.438 0.000 1.093 20 F CA -0.307 57.375 58.000 -0.529 0.000 1.003 20 F CB 1.307 39.750 39.000 -0.929 0.000 1.151 20 F HN 0.549 nan 8.300 nan 0.000 0.474 21 H N 0.300 119.351 119.070 -0.032 0.000 2.575 21 H HA 0.069 4.625 4.556 0.000 0.000 0.267 21 H C 0.096 175.553 175.328 0.215 0.000 0.966 21 H CA -0.112 55.964 56.048 0.047 0.000 1.165 21 H CB 0.305 30.085 29.762 0.029 0.000 1.433 21 H HN 0.483 nan 8.280 nan 0.000 0.544 22 N N 1.259 120.178 118.700 0.365 0.000 2.530 22 N HA -0.052 4.688 4.740 0.000 0.000 0.277 22 N C -0.704 175.116 175.510 0.518 0.000 1.168 22 N CA -0.088 53.213 53.050 0.418 0.000 0.979 22 N CB 0.714 39.398 38.487 0.328 0.000 1.141 22 N HN 0.081 nan 8.380 nan 0.000 0.459 23 H N 0.394 119.614 119.070 0.249 0.000 2.519 23 H HA 0.525 5.081 4.556 0.000 0.000 0.316 23 H C -0.456 175.004 175.328 0.220 0.000 1.065 23 H CA -0.495 55.707 56.048 0.257 0.000 1.264 23 H CB 0.783 30.660 29.762 0.192 0.000 1.413 23 H HN 0.335 nan 8.280 nan 0.000 0.465 24 L N 2.653 124.064 121.223 0.314 0.000 2.350 24 L HA 0.310 4.650 4.340 0.000 0.000 0.260 24 L C 0.446 177.426 176.870 0.183 0.000 1.015 24 L CA -0.922 54.012 54.840 0.157 0.000 0.821 24 L CB 1.662 43.701 42.059 -0.034 0.000 1.370 24 L HN 0.835 nan 8.230 nan 0.000 0.416 25 N N -0.274 118.485 118.700 0.098 0.000 2.347 25 N HA 0.020 4.760 4.740 0.000 0.000 0.253 25 N C 0.852 176.355 175.510 -0.011 0.000 1.274 25 N CA -0.412 52.714 53.050 0.127 0.000 0.941 25 N CB 0.813 39.340 38.487 0.065 0.000 1.200 25 N HN 0.494 nan 8.380 nan 0.000 0.514 26 F N 0.367 120.135 119.950 -0.304 0.000 2.102 26 F HA -0.180 4.347 4.527 0.000 0.000 0.298 26 F C 1.804 177.385 175.800 -0.365 0.000 1.105 26 F CA 1.621 59.199 58.000 -0.703 0.000 1.239 26 F CB -0.152 38.453 39.000 -0.658 0.000 0.991 26 F HN 0.487 nan 8.300 nan 0.000 0.474 27 D N -0.008 120.358 120.400 -0.057 0.000 2.144 27 D HA -0.167 4.473 4.640 0.000 0.000 0.200 27 D C 1.841 178.021 176.300 -0.200 0.000 0.978 27 D CA 1.456 55.406 54.000 -0.083 0.000 0.833 27 D CB -0.618 40.195 40.800 0.022 0.000 0.961 27 D HN 0.476 nan 8.370 nan 0.000 0.470 28 N N 0.238 118.828 118.700 -0.184 0.000 2.270 28 N HA -0.059 4.682 4.740 0.000 0.000 0.181 28 N C 1.757 177.055 175.510 -0.354 0.000 1.016 28 N CA 0.760 53.689 53.050 -0.201 0.000 0.870 28 N CB 0.134 38.547 38.487 -0.123 0.000 0.979 28 N HN 0.061 nan 8.380 nan 0.000 0.431 29 A N 1.349 123.868 122.820 -0.502 0.000 1.873 29 A HA -0.187 4.133 4.320 0.000 0.000 0.215 29 A C 2.103 179.303 177.584 -0.640 0.000 1.186 29 A CA 1.469 52.998 52.037 -0.846 0.000 0.616 29 A CB -0.540 18.006 19.000 -0.756 0.000 0.823 29 A HN 0.239 nan 8.150 nan 0.000 0.442 30 E N 0.816 120.662 120.200 -0.591 0.000 2.058 30 E HA -0.230 4.121 4.350 0.000 0.000 0.194 30 E C 1.904 178.368 176.600 -0.227 0.000 0.997 30 E CA 1.847 58.017 56.400 -0.383 0.000 0.801 30 E CB -0.475 28.974 29.700 -0.418 0.000 0.746 30 E HN 0.661 nan 8.360 nan 0.000 0.450 31 N N -0.606 117.956 118.700 -0.229 0.000 2.223 31 N HA -0.166 4.574 4.740 0.000 0.000 0.185 31 N C 1.670 177.068 175.510 -0.187 0.000 1.016 31 N CA 1.161 54.111 53.050 -0.168 0.000 0.863 31 N CB -0.123 38.279 38.487 -0.142 0.000 0.983 31 N HN 0.284 nan 8.380 nan 0.000 0.429 32 A N 0.711 123.384 122.820 -0.244 0.000 1.877 32 A HA -0.146 4.175 4.320 0.000 0.000 0.216 32 A C 2.685 180.185 177.584 -0.139 0.000 1.186 32 A CA 1.322 53.219 52.037 -0.233 0.000 0.620 32 A CB -0.966 17.851 19.000 -0.305 0.000 0.822 32 A HN 0.570 nan 8.150 nan 0.000 0.443 33 c N -0.920 117.665 118.600 -0.026 0.000 2.435 33 c HA -0.024 4.546 4.570 0.000 0.000 0.279 33 c C 2.628 176.780 174.090 0.103 0.000 1.321 33 c CA 0.825 57.283 56.329 0.216 0.000 1.752 33 c CB -1.398 41.236 42.510 0.206 0.000 1.959 33 c HN 0.553 nan 8.230 nan 0.000 0.500 34 R N 0.648 121.095 120.500 -0.088 0.000 2.316 34 R HA -0.068 4.273 4.340 0.000 0.000 0.202 34 R C 2.008 178.212 176.300 -0.159 0.000 1.029 34 R CA 0.574 56.582 56.100 -0.153 0.000 1.018 34 R CB -0.132 30.079 30.300 -0.148 0.000 0.888 34 R HN 0.600 nan 8.270 nan 0.000 0.471 35 Q N -0.205 119.443 119.800 -0.253 0.000 2.297 35 Q HA -0.009 4.331 4.340 0.000 0.000 0.204 35 Q C -0.023 175.715 176.000 -0.437 0.000 0.962 35 Q CA 0.840 56.415 55.803 -0.381 0.000 0.879 35 Q CB 0.084 28.514 28.738 -0.515 0.000 0.947 35 Q HN 0.177 nan 8.270 nan 0.000 0.462 36 F N 0.295 120.231 119.950 -0.024 0.000 2.412 36 F HA 0.524 5.052 4.527 0.001 0.000 0.348 36 F C 1.161 176.903 175.800 -0.098 0.000 1.102 36 F CA -0.397 57.579 58.000 -0.040 0.000 1.196 36 F CB 1.006 39.998 39.000 -0.013 0.000 1.144 36 F HN -0.174 nan 8.300 nan 0.000 0.541 37 G N 2.549 111.382 108.800 0.056 0.000 2.730 37 G HA2 0.646 4.606 3.960 0.000 0.000 0.289 37 G HA3 0.646 4.606 3.960 0.000 0.000 0.289 37 G C -2.138 172.740 174.900 -0.036 0.000 1.341 37 G CA -0.780 44.312 45.100 -0.014 0.000 0.932 37 G HN 0.598 nan 8.290 nan 0.000 0.481 38 L N 0.707 121.904 121.223 -0.044 0.000 2.349 38 L HA 0.757 5.097 4.340 0.000 0.000 0.278 38 L C -0.344 176.504 176.870 -0.037 0.000 0.996 38 L CA -0.719 54.090 54.840 -0.052 0.000 0.825 38 L CB 1.294 43.316 42.059 -0.063 0.000 1.243 38 L HN 0.750 nan 8.230 nan 0.000 0.412 39 A N 2.993 125.793 122.820 -0.032 0.000 2.380 39 A HA 0.694 5.014 4.320 0.000 0.000 0.315 39 A C -0.126 177.446 177.584 -0.019 0.000 1.101 39 A CA -0.407 51.617 52.037 -0.023 0.000 0.771 39 A CB 1.726 20.715 19.000 -0.018 0.000 1.287 39 A HN 0.775 nan 8.150 nan 0.000 0.436 40 S N -0.069 115.623 115.700 -0.014 0.000 2.593 40 S HA 0.126 4.596 4.470 0.000 0.000 0.269 40 S C 1.045 175.642 174.600 -0.006 0.000 1.334 40 S CA 0.087 58.283 58.200 -0.008 0.000 1.015 40 S CB 0.385 63.582 63.200 -0.005 0.000 0.912 40 S HN 0.766 nan 8.310 nan 0.000 0.541 41 C N 1.848 121.148 119.300 -0.002 0.000 2.432 41 C HA -0.003 4.457 4.460 0.000 0.000 0.280 41 C C 2.957 177.946 174.990 -0.002 0.000 1.353 41 C CA 0.872 59.889 59.018 -0.001 0.000 1.766 41 C CB -1.923 25.819 27.740 0.002 0.000 1.924 41 C HN 1.035 nan 8.230 nan 0.000 0.509 42 S N -0.045 115.654 115.700 -0.002 0.000 2.607 42 S HA 0.301 4.771 4.470 0.000 0.000 0.224 42 S C 1.350 175.948 174.600 -0.003 0.000 0.969 42 S CA 1.023 59.222 58.200 -0.002 0.000 0.927 42 S CB -0.371 62.828 63.200 -0.002 0.000 0.772 42 S HN 1.088 nan 8.310 nan 0.000 0.533 43 G N 0.654 109.452 108.800 -0.005 0.000 2.138 43 G HA2 -0.137 3.824 3.960 0.000 0.000 0.193 43 G HA3 -0.137 3.824 3.960 0.000 0.000 0.193 43 G C -0.705 174.190 174.900 -0.007 0.000 0.998 43 G CA -0.128 44.968 45.100 -0.006 0.000 0.668 43 G HN 0.542 nan 8.290 nan 0.000 0.516 44 D N 0.826 121.222 120.400 -0.007 0.000 2.232 44 D HA 0.376 5.016 4.640 0.000 0.000 0.242 44 D C 0.370 176.664 176.300 -0.010 0.000 1.093 44 D CA -0.242 53.753 54.000 -0.008 0.000 0.845 44 D CB 1.637 42.433 40.800 -0.006 0.000 1.124 44 D HN 0.479 nan 8.370 nan 0.000 0.467 45 E N 2.368 122.561 120.200 -0.012 0.000 2.324 45 E HA 0.067 4.418 4.350 0.000 0.000 0.271 45 E C 0.457 177.051 176.600 -0.011 0.000 1.028 45 E CA -0.121 56.271 56.400 -0.014 0.000 0.890 45 E CB 0.586 30.276 29.700 -0.017 0.000 1.004 45 E HN 0.440 nan 8.360 nan 0.000 0.431 46 L N 3.158 124.373 121.223 -0.013 0.000 2.388 46 L HA 0.430 4.770 4.340 0.000 0.000 0.209 46 L C 0.594 177.463 176.870 -0.002 0.000 1.061 46 L CA 0.195 55.029 54.840 -0.010 0.000 0.834 46 L CB 0.320 42.368 42.059 -0.018 0.000 1.029 46 L HN 0.539 nan 8.230 nan 0.000 0.473 47 A N -0.334 122.483 122.820 -0.006 0.000 2.610 47 A HA 0.638 4.958 4.320 0.000 0.000 0.291 47 A C -0.640 176.934 177.584 -0.017 0.000 1.086 47 A CA -0.262 51.781 52.037 0.010 0.000 0.677 47 A CB 1.267 20.278 19.000 0.018 0.000 1.278 47 A HN 0.048 nan 8.150 nan 0.000 0.414 48 T N -1.094 113.438 114.554 -0.037 0.000 2.942 48 T HA 0.760 5.110 4.350 0.000 0.000 0.289 48 T C 0.668 175.225 174.700 -0.239 0.000 1.044 48 T CA -0.046 61.970 62.100 -0.140 0.000 1.023 48 T CB 1.351 70.092 68.868 -0.212 0.000 1.123 48 T HN 1.742 nan 8.240 nan 0.000 0.512 49 G N 0.051 108.751 108.800 -0.166 0.000 2.684 49 G HA2 0.496 4.456 3.960 0.000 0.000 0.255 49 G HA3 0.496 4.456 3.960 0.000 0.000 0.255 49 G C -0.676 173.959 174.900 -0.441 0.000 1.219 49 G CA -0.326 44.705 45.100 -0.115 0.000 0.901 49 G HN 0.883 nan 8.290 nan 0.000 0.548 50 H N -1.389 117.769 119.070 0.146 0.000 3.017 50 H HA 0.225 4.781 4.556 0.000 0.000 0.346 50 H C -0.289 175.136 175.328 0.162 0.000 1.286 50 H CA -0.686 55.433 56.048 0.119 0.000 1.120 50 H CB 1.282 31.107 29.762 0.104 0.000 1.860 50 H HN 0.297 nan 8.280 nan 0.000 0.542 51 L N 1.173 122.544 121.223 0.247 0.000 2.499 51 L HA 0.130 4.470 4.340 0.000 0.000 0.281 51 L C 1.006 178.034 176.870 0.264 0.000 1.234 51 L CA -0.164 54.816 54.840 0.233 0.000 0.839 51 L CB 0.238 42.364 42.059 0.110 0.000 1.104 51 L HN 0.651 nan 8.230 nan 0.000 0.500 52 A N 2.535 125.513 122.820 0.264 0.000 2.511 52 A HA 0.364 4.684 4.320 0.000 0.000 0.242 52 A C 0.308 177.858 177.584 -0.056 0.000 1.069 52 A CA -0.102 52.075 52.037 0.232 0.000 0.763 52 A CB 0.125 19.303 19.000 0.297 0.000 1.001 52 A HN 0.746 nan 8.150 nan 0.000 0.498 53 S N 1.343 116.866 115.700 -0.297 0.000 2.681 53 S HA 0.836 5.307 4.470 0.000 0.000 0.299 53 S C -0.441 173.545 174.600 -1.023 0.000 1.113 53 S CA -0.646 56.752 58.200 -1.337 0.000 1.013 53 S CB 1.042 63.457 63.200 -1.309 0.000 1.076 53 S HN 0.575 nan 8.310 nan 0.000 0.534 54 I N 0.976 120.668 120.570 -1.463 0.000 2.534 54 I HA 0.342 4.512 4.170 0.000 0.000 0.288 54 I C -0.833 174.997 176.117 -0.478 0.000 1.077 54 I CA -0.515 60.497 61.300 -0.480 0.000 1.051 54 I CB 2.152 40.204 38.000 0.087 0.000 1.234 54 I HN 0.850 nan 8.210 nan 0.000 0.425 55 H N 2.546 121.658 119.070 0.069 0.000 3.078 55 H HA 0.285 4.841 4.556 0.000 0.000 0.263 55 H C -0.138 175.221 175.328 0.051 0.000 1.177 55 H CA -0.104 56.035 56.048 0.151 0.000 1.128 55 H CB 0.892 30.704 29.762 0.084 0.000 1.623 55 H HN 0.603 nan 8.280 nan 0.000 0.592 56 S N -1.215 114.351 115.700 -0.223 0.000 2.587 56 S HA 0.565 5.036 4.470 0.000 0.000 0.269 56 S C 0.872 174.992 174.600 -0.799 0.000 1.154 56 S CA -0.393 57.593 58.200 -0.357 0.000 0.824 56 S CB 1.172 64.351 63.200 -0.034 0.000 1.118 56 S HN 0.062 nan 8.310 nan 0.000 0.462 57 A N 1.009 123.551 122.820 -0.463 0.000 1.940 57 A HA -0.030 4.290 4.320 0.000 0.000 0.219 57 A C 1.856 179.368 177.584 -0.120 0.000 1.176 57 A CA 1.820 53.726 52.037 -0.218 0.000 0.631 57 A CB -1.098 17.945 19.000 0.072 0.000 0.814 57 A HN 0.899 nan 8.150 nan 0.000 0.446 58 E N -0.220 119.958 120.200 -0.036 0.000 2.077 58 E HA -0.115 4.235 4.350 0.000 0.000 0.193 58 E C 2.307 178.892 176.600 -0.025 0.000 0.989 58 E CA 1.308 57.743 56.400 0.058 0.000 0.800 58 E CB -0.165 29.669 29.700 0.223 0.000 0.746 58 E HN 0.588 nan 8.360 nan 0.000 0.452 59 S N 0.996 116.706 115.700 0.016 0.000 2.382 59 S HA -0.209 4.261 4.470 0.000 0.000 0.228 59 S C 1.959 176.449 174.600 -0.184 0.000 1.027 59 S CA 1.328 59.492 58.200 -0.060 0.000 0.991 59 S CB -0.172 63.070 63.200 0.069 0.000 0.823 59 S HN 0.173 nan 8.310 nan 0.000 0.469 60 Q N 2.043 121.729 119.800 -0.189 0.000 2.084 60 Q HA 0.021 4.361 4.340 0.000 0.000 0.202 60 Q C 2.000 177.888 176.000 -0.186 0.000 0.978 60 Q CA 1.879 57.619 55.803 -0.105 0.000 0.844 60 Q CB -0.717 28.015 28.738 -0.011 0.000 0.898 60 Q HN 0.448 nan 8.270 nan 0.000 0.426 61 A N -0.307 122.399 122.820 -0.189 0.000 1.902 61 A HA -0.117 4.203 4.320 0.000 0.000 0.217 61 A C 2.047 179.465 177.584 -0.277 0.000 1.181 61 A CA 1.314 53.228 52.037 -0.206 0.000 0.623 61 A CB -1.028 17.898 19.000 -0.123 0.000 0.818 61 A HN 0.611 nan 8.150 nan 0.000 0.443 62 F N 0.642 120.271 119.950 -0.535 0.000 2.102 62 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 62 F C 1.853 177.350 175.800 -0.505 0.000 1.105 62 F CA 1.842 59.430 58.000 -0.686 0.000 1.239 62 F CB -0.194 37.962 39.000 -1.406 0.000 0.991 62 F HN 0.135 nan 8.300 nan 0.000 0.474 63 L N -0.225 120.588 121.223 -0.684 0.000 2.141 63 L HA -0.197 4.144 4.340 0.000 0.000 0.209 63 L C 2.341 178.902 176.870 -0.515 0.000 1.094 63 L CA 1.589 56.010 54.840 -0.697 0.000 0.763 63 L CB -1.209 40.572 42.059 -0.463 0.000 0.908 63 L HN 0.180 nan 8.230 nan 0.000 0.437 64 T N -0.850 113.470 114.554 -0.390 0.000 2.746 64 T HA -0.251 4.100 4.350 0.000 0.000 0.267 64 T C 1.798 176.297 174.700 -0.335 0.000 1.039 64 T CA 1.677 63.585 62.100 -0.320 0.000 1.142 64 T CB -0.101 68.580 68.868 -0.311 0.000 0.866 64 T HN 0.392 nan 8.240 nan 0.000 0.444 65 E N 0.344 120.313 120.200 -0.385 0.000 2.106 65 E HA -0.098 4.252 4.350 0.000 0.000 0.192 65 E C 2.132 178.502 176.600 -0.383 0.000 0.984 65 E CA 0.549 56.752 56.400 -0.329 0.000 0.806 65 E CB -0.183 29.346 29.700 -0.284 0.000 0.750 65 E HN 0.255 nan 8.360 nan 0.000 0.458 66 L N 0.415 121.282 121.223 -0.594 0.000 2.012 66 L HA -0.173 4.167 4.340 0.000 0.000 0.210 66 L C 2.215 178.870 176.870 -0.358 0.000 1.073 66 L CA 1.554 56.069 54.840 -0.541 0.000 0.748 66 L CB -0.584 41.013 42.059 -0.770 0.000 0.891 66 L HN 0.078 nan 8.230 nan 0.000 0.431 67 V N -0.396 119.313 119.914 -0.341 0.000 2.307 67 V HA -0.265 3.855 4.120 0.000 0.000 0.245 67 V C 2.565 178.536 176.094 -0.206 0.000 1.045 67 V CA 2.062 64.205 62.300 -0.262 0.000 1.024 67 V CB -0.639 31.041 31.823 -0.237 0.000 0.651 67 V HN 0.448 nan 8.190 nan 0.000 0.449 68 K N 0.326 120.607 120.400 -0.199 0.000 2.103 68 K HA -0.113 4.207 4.320 0.000 0.000 0.204 68 K C 2.223 178.746 176.600 -0.128 0.000 1.052 68 K CA 1.757 57.954 56.287 -0.150 0.000 0.945 68 K CB -0.410 32.003 32.500 -0.144 0.000 0.722 68 K HN 0.697 nan 8.250 nan 0.000 0.443 69 T N -1.571 112.897 114.554 -0.144 0.000 2.951 69 T HA -0.007 4.343 4.350 0.000 0.000 0.268 69 T C 1.995 176.638 174.700 -0.096 0.000 1.073 69 T CA 1.173 63.206 62.100 -0.111 0.000 1.134 69 T CB 0.003 68.804 68.868 -0.111 0.000 0.884 69 T HN -0.079 nan 8.240 nan 0.000 0.479 70 S N 0.993 116.623 115.700 -0.117 0.000 2.446 70 S HA 0.255 4.726 4.470 0.000 0.000 0.225 70 S C 0.673 175.248 174.600 -0.043 0.000 1.016 70 S CA 0.241 58.392 58.200 -0.082 0.000 0.943 70 S CB -0.051 63.077 63.200 -0.120 0.000 0.786 70 S HN 0.269 nan 8.310 nan 0.000 0.508 71 L N 1.936 123.115 121.223 -0.074 0.000 3.096 71 L HA 0.337 4.678 4.340 0.000 0.000 0.272 71 L C -1.817 175.026 176.870 -0.045 0.000 1.311 71 L CA -1.807 53.003 54.840 -0.050 0.000 0.943 71 L CB 0.334 42.339 42.059 -0.090 0.000 1.348 71 L HN 0.024 nan 8.230 nan 0.000 0.562 72 P HA -0.121 nan 4.420 nan 0.000 0.218 72 P C 0.561 177.844 177.300 -0.027 0.000 1.149 72 P CA 1.128 64.205 63.100 -0.040 0.000 0.817 72 P CB 0.561 32.238 31.700 -0.037 0.000 0.785 73 D N -0.710 119.681 120.400 -0.015 0.000 2.355 73 D HA 0.056 4.696 4.640 0.000 0.000 0.218 73 D C 1.764 178.062 176.300 -0.003 0.000 1.004 73 D CA 0.514 54.510 54.000 -0.007 0.000 0.880 73 D CB -0.053 40.746 40.800 -0.000 0.000 0.911 73 D HN 0.270 nan 8.370 nan 0.000 0.528 74 L N 0.214 121.433 121.223 -0.007 0.000 2.585 74 L HA 0.115 4.455 4.340 0.000 0.000 0.226 74 L C 0.371 177.234 176.870 -0.012 0.000 1.113 74 L CA -0.157 54.682 54.840 -0.001 0.000 0.876 74 L CB 0.448 42.509 42.059 0.002 0.000 1.072 74 L HN -0.127 nan 8.230 nan 0.000 0.468 75 I N 1.957 122.513 120.570 -0.023 0.000 2.587 75 I HA -0.008 4.163 4.170 0.000 0.000 0.284 75 I C 1.098 177.207 176.117 -0.013 0.000 1.134 75 I CA 0.682 61.965 61.300 -0.027 0.000 1.410 75 I CB 0.171 38.148 38.000 -0.039 0.000 1.392 75 I HN 0.159 nan 8.210 nan 0.000 0.545 76 T N 1.950 116.502 114.554 -0.004 0.000 2.893 76 T HA 0.546 4.896 4.350 0.000 0.000 0.279 76 T C 1.175 175.875 174.700 -0.000 0.000 0.991 76 T CA -0.188 61.915 62.100 0.005 0.000 0.950 76 T CB 1.560 70.440 68.868 0.021 0.000 1.223 76 T HN 0.612 nan 8.240 nan 0.000 0.585 77 G N -1.003 107.797 108.800 0.001 0.000 2.744 77 G HA2 0.411 4.371 3.960 0.000 0.000 0.211 77 G HA3 0.411 4.371 3.960 0.000 0.000 0.211 77 G C 0.688 175.584 174.900 -0.007 0.000 1.143 77 G CA 0.174 45.272 45.100 -0.002 0.000 0.788 77 G HN 1.007 nan 8.290 nan 0.000 0.534 78 G N -0.575 108.221 108.800 -0.007 0.000 2.714 78 G HA2 0.361 4.322 3.960 0.000 0.000 0.197 78 G HA3 0.361 4.322 3.960 0.000 0.000 0.197 78 G C 0.602 175.495 174.900 -0.012 0.000 1.449 78 G CA -0.580 44.496 45.100 -0.040 0.000 1.065 78 G HN 0.224 nan 8.290 nan 0.000 0.575 79 W N 0.608 121.944 121.300 0.061 0.000 2.476 79 W HA 0.412 5.072 4.660 0.001 0.000 0.281 79 W C 1.854 178.363 176.519 -0.016 0.000 1.230 79 W CA 0.476 57.865 57.345 0.074 0.000 1.287 79 W CB -0.301 29.194 29.460 0.059 0.000 1.108 79 W HN 0.440 nan 8.180 nan 0.000 0.567 80 A N 3.132 126.062 122.820 0.182 0.000 2.462 80 A HA 0.248 4.568 4.320 0.000 0.000 0.243 80 A C -2.116 175.471 177.584 0.004 0.000 1.076 80 A CA -1.083 50.979 52.037 0.042 0.000 0.773 80 A CB -0.475 18.552 19.000 0.046 0.000 1.010 80 A HN -0.126 nan 8.150 nan 0.000 0.493 81 P HA 0.238 nan 4.420 nan 0.000 0.284 81 P C -1.077 176.088 177.300 -0.225 0.000 1.253 81 P CA -0.197 62.825 63.100 -0.129 0.000 0.800 81 P CB 0.913 32.539 31.700 -0.122 0.000 0.961 82 Q N 1.022 120.536 119.800 -0.475 0.000 2.256 82 Q HA 0.541 4.881 4.340 0.000 0.000 0.257 82 Q C -0.792 174.751 176.000 -0.761 0.000 0.936 82 Q CA -0.938 54.451 55.803 -0.689 0.000 0.903 82 Q CB 1.910 29.918 28.738 -1.217 0.000 1.263 82 Q HN 0.230 nan 8.270 nan 0.000 0.440 83 V N 3.010 122.686 119.914 -0.396 0.000 2.483 83 V HA 0.225 4.345 4.120 0.000 0.000 0.297 83 V C -0.988 175.118 176.094 0.021 0.000 1.027 83 V CA -0.951 61.235 62.300 -0.191 0.000 0.855 83 V CB 0.822 32.556 31.823 -0.148 0.000 0.995 83 V HN 0.662 nan 8.190 nan 0.000 0.424 84 Y N 5.311 125.747 120.300 0.227 0.000 2.610 84 Y HA 0.325 4.876 4.550 0.000 0.000 0.332 84 Y C 0.713 176.726 175.900 0.189 0.000 1.201 84 Y CA 0.120 58.388 58.100 0.280 0.000 1.465 84 Y CB 0.384 39.036 38.460 0.319 0.000 1.283 84 Y HN 0.626 nan 8.280 nan 0.000 0.563 85 I N -1.341 119.459 120.570 0.382 0.000 3.264 85 I HA 0.727 4.897 4.170 0.000 0.000 0.309 85 I C 1.083 177.436 176.117 0.393 0.000 1.099 85 I CA -1.306 60.153 61.300 0.264 0.000 0.989 85 I CB 1.803 39.844 38.000 0.067 0.000 1.250 85 I HN 0.539 nan 8.210 nan 0.000 0.478 86 G N 1.604 110.682 108.800 0.462 0.000 3.332 86 G HA2 0.186 4.146 3.960 0.000 0.000 0.242 86 G HA3 0.186 4.146 3.960 0.000 0.000 0.242 86 G C 0.175 175.432 174.900 0.595 0.000 1.276 86 G CA -0.113 45.322 45.100 0.559 0.000 0.988 86 G HN 0.466 nan 8.290 nan 0.000 0.517 87 M N 1.152 120.910 119.600 0.263 0.000 2.146 87 M HA 0.442 4.922 4.480 0.000 0.000 0.357 87 M C -0.397 175.805 176.300 -0.164 0.000 1.261 87 M CA -0.661 54.473 55.300 -0.277 0.000 1.106 87 M CB 0.526 32.765 32.600 -0.601 0.000 1.612 87 M HN -0.104 nan 8.290 nan 0.000 0.470 88 K N 4.271 124.560 120.400 -0.185 0.000 2.323 88 K HA 0.616 4.936 4.320 0.000 0.000 0.259 88 K C -1.439 175.088 176.600 -0.122 0.000 0.947 88 K CA -0.881 55.281 56.287 -0.209 0.000 0.819 88 K CB 1.926 34.332 32.500 -0.156 0.000 1.109 88 K HN 0.506 nan 8.250 nan 0.000 0.429 89 V N 2.839 122.693 119.914 -0.101 0.000 2.370 89 V HA 0.289 4.410 4.120 0.000 0.000 0.279 89 V C 0.801 176.845 176.094 -0.083 0.000 1.029 89 V CA -0.445 61.810 62.300 -0.076 0.000 0.870 89 V CB 1.090 32.855 31.823 -0.096 0.000 0.984 89 V HN 1.010 nan 8.190 nan 0.000 0.451 90 G N 2.966 111.727 108.800 -0.065 0.000 2.928 90 G HA2 0.188 4.148 3.960 0.000 0.000 0.163 90 G HA3 0.188 4.148 3.960 0.000 0.000 0.163 90 G C 1.139 176.013 174.900 -0.044 0.000 1.573 90 G CA 0.404 45.474 45.100 -0.050 0.000 1.084 90 G HN 0.571 nan 8.290 nan 0.000 0.569 91 S N -0.675 115.006 115.700 -0.033 0.000 2.428 91 S HA 0.081 4.551 4.470 0.000 0.000 0.230 91 S C 1.201 175.780 174.600 -0.034 0.000 1.014 91 S CA 1.384 59.567 58.200 -0.028 0.000 0.957 91 S CB -0.271 62.917 63.200 -0.021 0.000 0.784 91 S HN 0.966 nan 8.310 nan 0.000 0.499 92 T N -1.290 113.240 114.554 -0.040 0.000 2.864 92 T HA 0.430 4.780 4.350 0.000 0.000 0.289 92 T C 0.247 174.906 174.700 -0.069 0.000 1.082 92 T CA -0.855 61.215 62.100 -0.050 0.000 1.009 92 T CB 0.982 69.827 68.868 -0.039 0.000 1.234 92 T HN -0.206 nan 8.240 nan 0.000 0.526 93 N N 0.645 119.292 118.700 -0.089 0.000 2.459 93 N HA -0.026 4.715 4.740 0.000 0.000 0.181 93 N C 1.970 177.423 175.510 -0.095 0.000 1.046 93 N CA 1.277 54.249 53.050 -0.130 0.000 0.904 93 N CB -0.335 38.047 38.487 -0.174 0.000 0.964 93 N HN 0.774 nan 8.380 nan 0.000 0.444 94 S N -0.533 115.132 115.700 -0.058 0.000 2.522 94 S HA 0.017 4.488 4.470 0.000 0.000 0.227 94 S C 0.372 174.963 174.600 -0.015 0.000 0.986 94 S CA 0.274 58.458 58.200 -0.027 0.000 0.929 94 S CB 0.031 63.221 63.200 -0.016 0.000 0.769 94 S HN 0.042 nan 8.310 nan 0.000 0.529 95 D N 2.687 123.070 120.400 -0.028 0.000 2.713 95 D HA 0.207 4.847 4.640 0.000 0.000 0.229 95 D C -0.366 175.917 176.300 -0.028 0.000 1.136 95 D CA 0.193 54.181 54.000 -0.021 0.000 1.010 95 D CB 0.121 40.906 40.800 -0.025 0.000 1.084 95 D HN 0.593 nan 8.370 nan 0.000 0.495 96 Q N 0.504 120.293 119.800 -0.018 0.000 2.271 96 Q HA 0.432 4.772 4.340 0.000 0.000 0.258 96 Q C 0.168 176.116 176.000 -0.087 0.000 0.936 96 Q CA -0.432 55.345 55.803 -0.043 0.000 0.909 96 Q CB 1.900 30.650 28.738 0.019 0.000 1.253 96 Q HN 0.229 nan 8.270 nan 0.000 0.440 97 T N -1.809 112.655 114.554 -0.151 0.000 2.883 97 T HA 0.599 4.949 4.350 0.000 0.000 0.301 97 T C -1.238 173.355 174.700 -0.178 0.000 1.158 97 T CA -0.845 61.194 62.100 -0.101 0.000 1.007 97 T CB 0.876 69.749 68.868 0.008 0.000 1.186 97 T HN 0.506 nan 8.240 nan 0.000 0.499 98 W N 1.136 122.485 121.300 0.082 0.000 2.496 98 W HA 0.425 5.086 4.660 0.000 0.000 0.327 98 W C 1.903 178.449 176.519 0.044 0.000 1.086 98 W CA -0.497 56.890 57.345 0.070 0.000 1.222 98 W CB 1.749 31.262 29.460 0.087 0.000 1.304 98 W HN 1.005 nan 8.180 nan 0.000 0.547 99 T N -2.753 112.011 114.554 0.349 0.000 2.929 99 T HA -0.268 4.083 4.350 0.000 0.000 0.271 99 T C 1.026 175.633 174.700 -0.154 0.000 1.085 99 T CA 1.771 63.967 62.100 0.160 0.000 1.125 99 T CB -0.222 68.786 68.868 0.233 0.000 0.874 99 T HN 0.514 nan 8.240 nan 0.000 0.494 100 D N 0.978 121.273 120.400 -0.174 0.000 2.349 100 D HA 0.196 4.836 4.640 0.000 0.000 0.224 100 D C 1.678 177.893 176.300 -0.142 0.000 1.029 100 D CA 0.563 54.287 54.000 -0.460 0.000 0.879 100 D CB -0.884 39.793 40.800 -0.205 0.000 0.906 100 D HN 0.611 nan 8.370 nan 0.000 0.528 101 G N 0.255 109.073 108.800 0.030 0.000 2.162 101 G HA2 -0.303 3.658 3.960 0.000 0.000 0.260 101 G HA3 -0.303 3.658 3.960 0.000 0.000 0.260 101 G C 0.434 175.420 174.900 0.144 0.000 0.976 101 G CA 0.606 45.756 45.100 0.084 0.000 0.655 101 G HN 0.832 nan 8.290 nan 0.000 0.533 102 S N -0.226 115.598 115.700 0.207 0.000 2.614 102 S HA 0.697 5.167 4.470 0.000 0.000 0.265 102 S C 0.657 175.509 174.600 0.421 0.000 1.303 102 S CA 0.394 58.729 58.200 0.225 0.000 1.000 102 S CB 1.535 64.816 63.200 0.135 0.000 0.935 102 S HN 0.884 nan 8.310 nan 0.000 0.551 103 S N 0.485 116.388 115.700 0.338 0.000 2.576 103 S HA 0.242 4.713 4.470 0.000 0.000 0.276 103 S C -0.105 174.867 174.600 0.621 0.000 1.339 103 S CA -0.825 57.598 58.200 0.372 0.000 1.039 103 S CB 0.655 64.002 63.200 0.246 0.000 0.902 103 S HN 0.601 nan 8.310 nan 0.000 0.516 104 V N 3.645 123.835 119.914 0.461 0.000 2.276 104 V HA 0.117 4.237 4.120 0.000 0.000 0.249 104 V C 0.380 176.715 176.094 0.401 0.000 1.160 104 V CA -0.203 62.374 62.300 0.462 0.000 1.042 104 V CB -0.428 31.487 31.823 0.154 0.000 1.224 104 V HN 0.944 nan 8.190 nan 0.000 0.496 105 D N 1.752 122.455 120.400 0.504 0.000 2.431 105 D HA 0.065 4.705 4.640 0.000 0.000 0.213 105 D C -0.112 176.443 176.300 0.425 0.000 1.130 105 D CA -0.157 54.075 54.000 0.385 0.000 0.834 105 D CB 0.211 41.216 40.800 0.342 0.000 0.985 105 D HN 0.463 nan 8.370 nan 0.000 0.504 106 Y N 0.584 121.091 120.300 0.344 0.000 2.433 106 Y HA 0.395 4.945 4.550 0.000 0.000 0.337 106 Y C -1.852 174.203 175.900 0.259 0.000 1.026 106 Y CA -1.228 57.034 58.100 0.270 0.000 1.037 106 Y CB 2.055 40.683 38.460 0.281 0.000 1.245 106 Y HN -0.240 nan 8.280 nan 0.000 0.443 107 D N 3.782 123.715 120.400 -0.778 0.000 2.454 107 D HA 0.334 4.974 4.640 0.000 0.000 0.225 107 D C 0.167 175.619 176.300 -1.413 0.000 1.081 107 D CA -0.218 53.356 54.000 -0.709 0.000 0.864 107 D CB 1.240 41.880 40.800 -0.267 0.000 1.040 107 D HN 0.840 nan 8.370 nan 0.000 0.517 108 G N 2.874 110.453 108.800 -2.036 0.000 3.575 108 G HA2 0.069 4.029 3.960 0.000 0.000 0.273 108 G HA3 0.069 4.029 3.960 0.000 0.000 0.273 108 G C -0.016 174.008 174.900 -1.460 0.000 1.053 108 G CA -0.594 43.350 45.100 -1.927 0.000 0.803 108 G HN 0.372 nan 8.290 nan 0.000 0.528 109 W N 0.645 121.482 121.300 -0.771 0.000 2.210 109 W HA 0.396 5.056 4.660 0.001 0.000 0.330 109 W C 0.611 177.012 176.519 -0.196 0.000 1.334 109 W CA -0.735 56.473 57.345 -0.229 0.000 1.227 109 W CB 0.770 30.180 29.460 -0.084 0.000 1.178 109 W HN -0.227 nan 8.180 nan 0.000 0.560 110 V N 3.845 123.931 119.914 0.288 0.000 2.901 110 V HA -0.084 4.037 4.120 0.000 0.000 0.307 110 V C 0.782 176.953 176.094 0.128 0.000 1.084 110 V CA -0.396 62.009 62.300 0.175 0.000 1.184 110 V CB 0.343 32.403 31.823 0.395 0.000 0.941 110 V HN 0.635 nan 8.190 nan 0.000 0.493 111 S N 3.517 119.213 115.700 -0.007 0.000 2.563 111 S HA 0.322 4.792 4.470 0.000 0.000 0.294 111 S C 1.265 175.909 174.600 0.073 0.000 1.279 111 S CA 0.044 58.242 58.200 -0.003 0.000 1.069 111 S CB 0.396 63.562 63.200 -0.056 0.000 0.828 111 S HN 2.249 nan 8.310 nan 0.000 0.497 112 G N 1.590 110.413 108.800 0.039 0.000 2.199 112 G HA2 -0.196 3.764 3.960 0.000 0.000 0.254 112 G HA3 -0.196 3.764 3.960 0.000 0.000 0.254 112 G C -0.178 174.733 174.900 0.018 0.000 0.982 112 G CA 0.236 45.362 45.100 0.043 0.000 0.632 112 G HN 0.791 nan 8.290 nan 0.000 0.529 113 E N 1.388 121.612 120.200 0.039 0.000 2.214 113 E HA 0.494 4.844 4.350 0.000 0.000 0.274 113 E C -2.484 173.841 176.600 -0.458 0.000 0.977 113 E CA -1.960 54.393 56.400 -0.077 0.000 0.827 113 E CB 1.935 31.783 29.700 0.247 0.000 1.130 113 E HN 0.237 nan 8.360 nan 0.000 0.394 114 P HA 0.149 nan 4.420 nan 0.000 0.279 114 P C -0.003 177.078 177.300 -0.365 0.000 1.239 114 P CA -0.238 62.429 63.100 -0.720 0.000 0.789 114 P CB 0.615 31.738 31.700 -0.961 0.000 0.933 115 N N 1.179 119.732 118.700 -0.245 0.000 2.116 115 N HA 0.041 4.781 4.740 0.000 0.000 0.230 115 N C -0.232 175.200 175.510 -0.131 0.000 1.326 115 N CA -0.159 52.798 53.050 -0.154 0.000 0.867 115 N CB -0.689 37.743 38.487 -0.091 0.000 1.174 115 N HN 0.216 nan 8.380 nan 0.000 0.506 116 N N -0.235 118.352 118.700 -0.188 0.000 2.200 116 N HA 0.236 4.977 4.740 0.000 0.000 0.224 116 N C 0.517 175.984 175.510 -0.070 0.000 1.179 116 N CA -0.210 52.726 53.050 -0.190 0.000 0.877 116 N CB 1.149 39.288 38.487 -0.581 0.000 1.072 116 N HN 0.263 nan 8.380 nan 0.000 0.519 117 G N 1.689 110.439 108.800 -0.083 0.000 2.664 117 G HA2 0.193 4.153 3.960 0.000 0.000 0.242 117 G HA3 0.193 4.153 3.960 0.000 0.000 0.242 117 G C -1.945 172.968 174.900 0.022 0.000 1.225 117 G CA -0.558 44.520 45.100 -0.037 0.000 0.849 117 G HN -0.002 nan 8.290 nan 0.000 0.581 118 P HA 0.210 nan 4.420 nan 0.000 0.276 118 P C -0.501 176.808 177.300 0.014 0.000 1.252 118 P CA -0.581 62.516 63.100 -0.005 0.000 0.802 118 P CB 0.675 32.370 31.700 -0.009 0.000 1.035 119 N N -1.498 117.189 118.700 -0.022 0.000 2.756 119 N HA -0.101 4.640 4.740 0.000 0.000 0.248 119 N C -0.017 175.481 175.510 -0.021 0.000 1.062 119 N CA 0.987 54.018 53.050 -0.031 0.000 0.696 119 N CB -1.955 36.522 38.487 -0.018 0.000 0.946 119 N HN 0.652 nan 8.380 nan 0.000 0.548 120 S N -0.717 114.945 115.700 -0.063 0.000 2.767 120 S HA 0.809 5.279 4.470 0.000 0.000 0.300 120 S C 0.133 174.634 174.600 -0.165 0.000 1.123 120 S CA -0.867 57.272 58.200 -0.100 0.000 0.992 120 S CB 2.705 65.805 63.200 -0.167 0.000 1.138 120 S HN 0.184 nan 8.310 nan 0.000 0.550 121 R N -0.329 120.093 120.500 -0.130 0.000 2.673 121 R HA 0.616 4.956 4.340 0.000 0.000 0.281 121 R C 0.004 176.385 176.300 0.137 0.000 0.991 121 R CA -0.485 55.498 56.100 -0.195 0.000 0.896 121 R CB 1.530 31.571 30.300 -0.432 0.000 1.201 121 R HN 0.953 nan 8.270 nan 0.000 0.457 122 G N 0.111 109.007 108.800 0.160 0.000 2.420 122 G HA2 0.614 4.574 3.960 0.000 0.000 0.284 122 G HA3 0.614 4.574 3.960 0.000 0.000 0.284 122 G C -0.979 174.075 174.900 0.258 0.000 1.177 122 G CA -0.217 44.997 45.100 0.189 0.000 0.841 122 G HN 0.604 nan 8.290 nan 0.000 0.527 123 A N 1.382 124.316 122.820 0.191 0.000 2.520 123 A HA 0.636 4.957 4.320 0.000 0.000 0.298 123 A C -0.347 177.299 177.584 0.104 0.000 1.051 123 A CA -0.695 51.434 52.037 0.154 0.000 0.690 123 A CB 1.097 20.162 19.000 0.108 0.000 1.281 123 A HN 0.685 nan 8.150 nan 0.000 0.402 124 I N 1.861 122.463 120.570 0.053 0.000 2.587 124 I HA 0.240 4.410 4.170 0.000 0.000 0.284 124 I C 0.906 177.068 176.117 0.074 0.000 1.134 124 I CA 0.462 61.842 61.300 0.134 0.000 1.410 124 I CB 1.218 39.239 38.000 0.035 0.000 1.392 124 I HN 0.705 nan 8.210 nan 0.000 0.545 125 A N 5.999 128.929 122.820 0.183 0.000 2.412 125 A HA 0.615 4.935 4.320 0.000 0.000 0.334 125 A C 0.813 178.455 177.584 0.097 0.000 1.419 125 A CA -0.398 51.751 52.037 0.186 0.000 0.930 125 A CB 0.656 19.968 19.000 0.521 0.000 1.149 125 A HN 0.884 nan 8.150 nan 0.000 0.515 126 A N 2.436 125.253 122.820 -0.005 0.000 2.251 126 A HA 0.459 4.779 4.320 0.000 0.000 0.209 126 A C 1.338 178.895 177.584 -0.045 0.000 1.187 126 A CA 0.657 52.660 52.037 -0.057 0.000 0.823 126 A CB -0.412 18.524 19.000 -0.106 0.000 0.846 126 A HN 1.132 nan 8.150 nan 0.000 0.486 127 G N -0.680 108.120 108.800 -0.001 0.000 2.690 127 G HA2 0.217 4.177 3.960 0.000 0.000 0.239 127 G HA3 0.217 4.177 3.960 0.000 0.000 0.239 127 G C 0.078 174.961 174.900 -0.028 0.000 1.233 127 G CA -0.024 45.075 45.100 -0.001 0.000 0.847 127 G HN 0.204 nan 8.290 nan 0.000 0.588 128 D N -0.769 119.613 120.400 -0.029 0.000 2.310 128 D HA -0.119 4.521 4.640 0.000 0.000 0.212 128 D C 1.656 177.918 176.300 -0.065 0.000 0.965 128 D CA 0.730 54.703 54.000 -0.045 0.000 0.879 128 D CB -0.038 40.744 40.800 -0.031 0.000 0.921 128 D HN 0.476 nan 8.370 nan 0.000 0.510 129 Y N 1.523 121.683 120.300 -0.233 0.000 2.242 129 Y HA -0.199 4.352 4.550 0.001 0.000 0.291 129 Y C 2.070 177.748 175.900 -0.369 0.000 1.137 129 Y CA 1.721 59.600 58.100 -0.368 0.000 1.181 129 Y CB 0.108 38.178 38.460 -0.648 0.000 0.989 129 Y HN -0.029 nan 8.280 nan 0.000 0.527 130 S N -1.908 113.601 115.700 -0.319 0.000 2.549 130 S HA 0.236 4.706 4.470 0.000 0.000 0.225 130 S C 0.597 175.186 174.600 -0.019 0.000 1.039 130 S CA -0.130 57.942 58.200 -0.212 0.000 0.942 130 S CB 0.383 63.570 63.200 -0.023 0.000 0.881 130 S HN 0.311 nan 8.310 nan 0.000 0.503 131 R N 1.079 121.531 120.500 -0.079 0.000 3.641 131 R HA -0.189 4.152 4.340 0.000 0.000 0.286 131 R C 1.177 177.308 176.300 -0.281 0.000 1.153 131 R CA 0.820 56.841 56.100 -0.131 0.000 0.775 131 R CB -2.671 27.580 30.300 -0.081 0.000 1.215 131 R HN 1.191 nan 8.270 nan 0.000 0.474 132 G N -1.458 107.234 108.800 -0.180 0.000 2.241 132 G HA2 -0.354 3.606 3.960 0.000 0.000 0.244 132 G HA3 -0.354 3.606 3.960 0.000 0.000 0.244 132 G C 0.415 175.237 174.900 -0.130 0.000 0.998 132 G CA 0.242 45.219 45.100 -0.205 0.000 0.621 132 G HN 0.307 nan 8.290 nan 0.000 0.519 133 F N 0.476 120.450 119.950 0.040 0.000 2.480 133 F HA 0.515 5.042 4.527 -0.000 0.000 0.319 133 F C 1.089 177.021 175.800 0.219 0.000 1.230 133 F CA -0.501 57.489 58.000 -0.017 0.000 1.285 133 F CB 0.336 39.269 39.000 -0.111 0.000 1.208 133 F HN 0.057 nan 8.300 nan 0.000 0.579 134 W N 0.849 122.321 121.300 0.286 0.000 2.313 134 W HA 0.620 5.280 4.660 0.001 0.000 0.328 134 W C -0.218 176.550 176.519 0.415 0.000 1.197 134 W CA -1.781 55.660 57.345 0.159 0.000 1.235 134 W CB -0.064 29.209 29.460 -0.313 0.000 1.158 134 W HN 0.418 nan 8.180 nan 0.000 0.578 135 A N 2.850 126.019 122.820 0.582 0.000 2.355 135 A HA 0.564 4.884 4.320 0.000 0.000 0.324 135 A C -0.486 177.366 177.584 0.447 0.000 1.117 135 A CA -0.638 51.635 52.037 0.394 0.000 0.785 135 A CB 0.912 19.872 19.000 -0.066 0.000 1.254 135 A HN 0.569 nan 8.150 nan 0.000 0.453 136 D N 0.648 121.239 120.400 0.320 0.000 2.193 136 D HA 0.504 5.144 4.640 0.000 0.000 0.249 136 D C -0.078 176.176 176.300 -0.076 0.000 1.034 136 D CA -0.229 53.880 54.000 0.183 0.000 0.902 136 D CB 1.524 42.339 40.800 0.026 0.000 1.182 136 D HN 0.877 nan 8.370 nan 0.000 0.436 137 V N -1.378 118.498 119.914 -0.064 0.000 3.159 137 V HA 0.527 4.647 4.120 0.000 0.000 0.308 137 V C -0.960 174.988 176.094 -0.245 0.000 1.190 137 V CA -1.218 60.976 62.300 -0.176 0.000 1.037 137 V CB 0.923 32.802 31.823 0.094 0.000 1.060 137 V HN 0.530 nan 8.190 nan 0.000 0.437 138 Y N 1.380 121.689 120.300 0.016 0.000 2.397 138 Y HA 0.324 4.874 4.550 0.001 0.000 0.335 138 Y C 2.114 178.021 175.900 0.011 0.000 1.213 138 Y CA 0.651 58.746 58.100 -0.009 0.000 1.391 138 Y CB 1.518 39.964 38.460 -0.024 0.000 1.293 138 Y HN 0.903 nan 8.280 nan 0.000 0.557 139 S N 0.213 116.009 115.700 0.159 0.000 2.507 139 S HA -0.187 4.284 4.470 0.000 0.000 0.235 139 S C 1.216 175.887 174.600 0.119 0.000 0.988 139 S CA 1.021 59.279 58.200 0.097 0.000 0.944 139 S CB -0.363 62.842 63.200 0.009 0.000 0.762 139 S HN 0.872 nan 8.310 nan 0.000 0.526 140 N N 1.368 120.123 118.700 0.093 0.000 2.467 140 N HA -0.012 4.729 4.740 0.000 0.000 0.184 140 N C -0.478 175.037 175.510 0.007 0.000 1.106 140 N CA -0.008 53.072 53.050 0.052 0.000 0.892 140 N CB -0.895 37.612 38.487 0.033 0.000 0.969 140 N HN 0.376 nan 8.380 nan 0.000 0.454 141 N N 1.176 119.840 118.700 -0.060 0.000 2.412 141 N HA 0.008 4.749 4.740 0.000 0.000 0.254 141 N C -0.915 174.372 175.510 -0.371 0.000 1.232 141 N CA 0.203 53.044 53.050 -0.348 0.000 0.880 141 N CB 0.203 38.189 38.487 -0.835 0.000 1.076 141 N HN 0.182 nan 8.380 nan 0.000 0.458 142 N N 2.195 120.741 118.700 -0.258 0.000 2.500 142 N HA 0.330 5.070 4.740 0.000 0.000 0.236 142 N C -1.283 174.280 175.510 0.088 0.000 1.022 142 N CA -0.128 52.926 53.050 0.006 0.000 0.935 142 N CB 0.379 38.949 38.487 0.138 0.000 1.147 142 N HN 0.366 nan 8.380 nan 0.000 0.512 143 F N 0.275 120.231 119.950 0.010 0.000 2.611 143 F HA 0.473 5.000 4.527 0.001 0.000 0.324 143 F C 0.976 176.653 175.800 -0.205 0.000 1.061 143 F CA -1.398 56.428 58.000 -0.290 0.000 0.954 143 F CB 1.718 40.389 39.000 -0.549 0.000 1.301 143 F HN -0.051 nan 8.300 nan 0.000 0.482 144 K N 0.722 120.968 120.400 -0.257 0.000 2.285 144 K HA 0.153 4.473 4.320 0.000 0.000 0.255 144 K C -1.504 175.207 176.600 0.184 0.000 1.000 144 K CA 0.207 56.439 56.287 -0.092 0.000 0.887 144 K CB 0.428 32.751 32.500 -0.294 0.000 0.997 144 K HN 0.562 nan 8.250 nan 0.000 0.510 145 Y N -2.574 117.773 120.300 0.079 0.000 2.592 145 Y HA 0.523 5.074 4.550 0.001 0.000 0.334 145 Y C -1.201 174.800 175.900 0.169 0.000 1.136 145 Y CA -1.263 56.940 58.100 0.173 0.000 1.042 145 Y CB 0.676 39.282 38.460 0.243 0.000 1.325 145 Y HN 0.293 nan 8.280 nan 0.000 0.457 146 I N 2.937 123.653 120.570 0.243 0.000 2.339 146 I HA 0.477 4.647 4.170 0.000 0.000 0.290 146 I C -0.585 175.760 176.117 0.381 0.000 0.994 146 I CA -0.541 60.876 61.300 0.196 0.000 1.191 146 I CB 1.139 39.190 38.000 0.086 0.000 1.343 146 I HN 0.713 nan 8.210 nan 0.000 0.458 147 c N 4.772 123.649 118.600 0.461 0.000 2.398 147 c HA 0.482 5.052 4.570 0.000 0.000 0.364 147 c C 0.104 174.524 174.090 0.549 0.000 1.219 147 c CA -0.533 56.113 56.329 0.528 0.000 2.312 147 c CB 0.918 43.838 42.510 0.684 0.000 2.428 147 c HN 0.753 nan 8.230 nan 0.000 0.564 148 Q N 2.005 122.055 119.800 0.416 0.000 2.342 148 Q HA 0.731 5.071 4.340 0.000 0.000 0.267 148 Q C -1.321 174.721 176.000 0.071 0.000 1.038 148 Q CA -0.617 55.291 55.803 0.176 0.000 0.832 148 Q CB 1.027 29.756 28.738 -0.015 0.000 1.323 148 Q HN 0.646 nan 8.270 nan 0.000 0.448 149 L N 2.239 123.353 121.223 -0.180 0.000 2.472 149 L HA 0.326 4.666 4.340 0.000 0.000 0.260 149 L C -1.935 174.836 176.870 -0.165 0.000 1.209 149 L CA -2.110 52.541 54.840 -0.314 0.000 0.817 149 L CB 0.101 41.810 42.059 -0.583 0.000 1.106 149 L HN 0.531 nan 8.230 nan 0.000 0.479 150 P HA -0.095 nan 4.420 nan 0.000 0.261 150 P C -0.760 176.488 177.300 -0.087 0.000 1.183 150 P CA -0.100 62.969 63.100 -0.052 0.000 0.761 150 P CB 0.216 31.884 31.700 -0.055 0.000 0.785 151 C N 6.165 125.435 119.300 -0.050 0.000 2.303 151 C HA 0.579 5.039 4.460 0.000 0.000 0.341 151 C C 0.029 174.998 174.990 -0.035 0.000 1.244 151 C CA -0.067 58.910 59.018 -0.068 0.000 1.765 151 C CB -1.614 26.092 27.740 -0.056 0.000 2.379 151 C HN 0.514 nan 8.230 nan 0.000 0.530 152 V N 5.863 125.741 119.914 -0.059 0.000 3.049 152 V HA 0.768 4.888 4.120 0.000 0.000 0.309 152 V C -0.940 175.122 176.094 -0.054 0.000 1.148 152 V CA -0.431 61.832 62.300 -0.061 0.000 0.990 152 V CB 1.902 33.634 31.823 -0.151 0.000 1.039 152 V HN 0.976 nan 8.190 nan 0.000 0.430 153 H N 0.749 119.696 119.070 -0.206 0.000 2.961 153 H HA 0.586 5.143 4.556 0.001 0.000 0.371 153 H C -2.021 173.181 175.328 -0.210 0.000 1.190 153 H CA -0.853 55.058 56.048 -0.229 0.000 1.138 153 H CB 1.334 31.029 29.762 -0.112 0.000 1.816 153 H HN 0.640 nan 8.280 nan 0.000 0.551 154 Y N 1.300 121.571 120.300 -0.048 0.000 2.411 154 Y HA 0.256 4.806 4.550 0.000 0.000 0.333 154 Y C 1.136 176.984 175.900 -0.087 0.000 1.186 154 Y CA 0.294 58.340 58.100 -0.091 0.000 1.381 154 Y CB 1.004 39.446 38.460 -0.030 0.000 1.273 154 Y HN 0.655 nan 8.280 nan 0.000 0.546 155 T N 1.455 116.048 114.554 0.065 0.000 2.788 155 T HA 0.501 4.851 4.350 0.000 0.000 0.296 155 T C -0.067 174.663 174.700 0.051 0.000 1.009 155 T CA -0.806 61.316 62.100 0.037 0.000 0.949 155 T CB 0.155 69.004 68.868 -0.030 0.000 0.946 155 T HN 0.618 nan 8.240 nan 0.000 0.453 156 L N 1.819 123.076 121.223 0.056 0.000 2.928 156 L HA 0.278 4.618 4.340 0.000 0.000 0.246 156 L C 0.787 177.667 176.870 0.016 0.000 1.239 156 L CA -0.739 54.117 54.840 0.026 0.000 1.035 156 L CB -0.566 41.506 42.059 0.022 0.000 1.360 156 L HN 0.690 nan 8.230 nan 0.000 0.529 157 E N 0.000 120.212 120.200 0.020 0.000 2.725 157 E HA 0.000 4.350 4.350 0.000 0.000 0.291 157 E CA 0.000 56.410 56.400 0.016 0.000 0.976 157 E CB 0.000 29.712 29.700 0.021 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440