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 3als_1_B DATA FIRST_RESID 2 DATA SEQUENCE LTScPPLWTG FNGKcFRLFH NHLNFDNAEN AcRQFGLASC SGDELATGHL DATA SEQUENCE ASIHSAESQA FLTELVKTSL PDLITGGWAP QVYIGMKVGS TNSDQTWTDG DATA SEQUENCE SSVDYDGWVS GEPNNGPNSR GAIAAGDYSR GFWADVYSNN NFKYIcQLPC DATA SEQUENCE VHYTLE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.823 176.870 -0.078 0.000 1.165 2 L CA 0.000 54.791 54.840 -0.081 0.000 0.813 2 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 3 T N 1.308 115.810 114.554 -0.087 0.000 2.907 3 T HA 0.588 4.938 4.350 0.001 0.000 0.284 3 T C 0.016 174.683 174.700 -0.056 0.000 1.004 3 T CA -0.492 61.557 62.100 -0.085 0.000 1.063 3 T CB 1.360 70.166 68.868 -0.104 0.000 0.992 3 T HN 0.471 nan 8.240 nan 0.000 0.483 4 S N 1.551 117.215 115.700 -0.060 0.000 2.422 4 S HA 0.502 4.972 4.470 0.001 0.000 0.308 4 S C -0.399 174.164 174.600 -0.061 0.000 1.097 4 S CA -0.670 57.501 58.200 -0.048 0.000 1.099 4 S CB -0.026 63.147 63.200 -0.046 0.000 0.976 4 S HN 0.760 nan 8.310 nan 0.000 0.471 5 c N 4.332 122.911 118.600 -0.035 0.000 2.712 5 c HA 0.631 5.202 4.570 0.001 0.000 0.308 5 c C -2.162 171.910 174.090 -0.029 0.000 1.201 5 c CA -1.573 54.727 56.329 -0.048 0.000 1.554 5 c CB 1.098 43.627 42.510 0.031 0.000 2.117 5 c HN 0.616 nan 8.230 nan 0.000 0.480 6 P HA 0.171 nan 4.420 nan 0.000 0.269 6 P C -2.553 174.823 177.300 0.125 0.000 1.211 6 P CA -0.596 62.480 63.100 -0.040 0.000 0.781 6 P CB -0.408 31.178 31.700 -0.190 0.000 0.877 7 P HA 0.004 nan 4.420 nan 0.000 0.269 7 P C 0.406 177.849 177.300 0.238 0.000 1.209 7 P CA 0.049 63.238 63.100 0.149 0.000 0.776 7 P CB 0.328 32.087 31.700 0.099 0.000 0.876 8 L N -1.660 119.646 121.223 0.139 0.000 4.342 8 L HA -0.194 4.147 4.340 0.001 0.000 0.395 8 L C 0.191 177.023 176.870 -0.064 0.000 0.764 8 L CA 1.221 56.072 54.840 0.019 0.000 2.417 8 L CB -2.224 39.818 42.059 -0.028 0.000 1.210 8 L HN 0.476 nan 8.230 nan 0.000 0.626 9 W N -0.397 120.876 121.300 -0.045 0.000 2.353 9 W HA 0.668 5.328 4.660 0.000 0.000 0.377 9 W C 0.972 177.502 176.519 0.018 0.000 1.375 9 W CA 0.295 57.620 57.345 -0.033 0.000 1.503 9 W CB 0.631 30.055 29.460 -0.060 0.000 1.345 9 W HN -0.108 nan 8.180 nan 0.000 0.683 10 T N -0.481 114.279 114.554 0.344 0.000 2.932 10 T HA 0.639 4.990 4.350 0.001 0.000 0.318 10 T C -0.918 173.973 174.700 0.320 0.000 1.265 10 T CA -0.544 61.724 62.100 0.281 0.000 1.036 10 T CB 0.829 69.864 68.868 0.277 0.000 1.209 10 T HN 0.678 nan 8.240 nan 0.000 0.484 11 G N 2.158 111.075 108.800 0.195 0.000 2.513 11 G HA2 0.715 4.676 3.960 0.001 0.000 0.317 11 G HA3 0.715 4.676 3.960 0.001 0.000 0.317 11 G C -1.907 172.991 174.900 -0.004 0.000 1.277 11 G CA -0.574 44.581 45.100 0.091 0.000 0.955 11 G HN 0.637 nan 8.290 nan 0.000 0.484 12 F N 1.592 121.408 119.950 -0.223 0.000 2.573 12 F HA 0.406 4.934 4.527 0.001 0.000 0.316 12 F C 0.669 176.373 175.800 -0.161 0.000 1.148 12 F CA -0.650 57.109 58.000 -0.401 0.000 0.940 12 F CB 1.551 39.939 39.000 -1.021 0.000 1.214 12 F HN 0.692 nan 8.300 nan 0.000 0.448 13 N N 4.423 122.733 118.700 -0.650 0.000 2.714 13 N HA -0.243 4.497 4.740 0.001 0.000 0.252 13 N C 0.905 176.298 175.510 -0.195 0.000 1.014 13 N CA 0.834 53.635 53.050 -0.416 0.000 0.735 13 N CB -0.763 37.532 38.487 -0.319 0.000 0.924 13 N HN 1.274 nan 8.380 nan 0.000 0.540 14 G N -0.886 107.810 108.800 -0.173 0.000 2.205 14 G HA2 -0.341 3.620 3.960 0.001 0.000 0.261 14 G HA3 -0.341 3.620 3.960 0.001 0.000 0.261 14 G C 0.009 174.820 174.900 -0.148 0.000 0.980 14 G CA 0.959 45.975 45.100 -0.141 0.000 0.632 14 G HN 0.478 nan 8.290 nan 0.000 0.533 15 K N -0.550 119.756 120.400 -0.157 0.000 2.156 15 K HA 0.674 4.994 4.320 0.001 0.000 0.250 15 K C -0.459 175.872 176.600 -0.449 0.000 0.955 15 K CA -0.644 55.457 56.287 -0.310 0.000 0.855 15 K CB 1.968 34.249 32.500 -0.366 0.000 1.101 15 K HN 0.113 nan 8.250 nan 0.000 0.434 16 c N 2.498 120.783 118.600 -0.524 0.000 2.298 16 c HA 0.529 5.099 4.570 0.001 0.000 0.323 16 c C -0.808 173.129 174.090 -0.254 0.000 1.284 16 c CA -0.836 55.310 56.329 -0.305 0.000 1.577 16 c CB -0.902 41.474 42.510 -0.222 0.000 2.249 16 c HN 0.628 nan 8.230 nan 0.000 0.497 17 F N 2.207 122.398 119.950 0.402 0.000 2.492 17 F HA 0.711 5.238 4.527 0.001 0.000 0.327 17 F C 0.401 176.315 175.800 0.189 0.000 1.079 17 F CA -0.736 57.487 58.000 0.372 0.000 0.967 17 F CB 1.200 40.369 39.000 0.282 0.000 1.169 17 F HN 0.395 nan 8.300 nan 0.000 0.472 18 R N 2.169 122.664 120.500 -0.007 0.000 2.621 18 R HA 0.619 4.960 4.340 0.001 0.000 0.284 18 R C -1.932 174.140 176.300 -0.380 0.000 0.998 18 R CA -1.053 54.701 56.100 -0.576 0.000 0.895 18 R CB 1.808 31.075 30.300 -1.722 0.000 1.195 18 R HN 0.694 nan 8.270 nan 0.000 0.450 19 L N 4.691 125.644 121.223 -0.450 0.000 2.281 19 L HA 0.452 4.793 4.340 0.001 0.000 0.285 19 L C -1.586 174.938 176.870 -0.577 0.000 1.074 19 L CA 0.373 54.980 54.840 -0.388 0.000 0.817 19 L CB 0.443 42.291 42.059 -0.353 0.000 1.168 19 L HN 0.509 nan 8.230 nan 0.000 0.434 20 F N 4.315 123.909 119.950 -0.593 0.000 2.404 20 F HA 0.354 4.881 4.527 0.000 0.000 0.339 20 F C 1.418 176.990 175.800 -0.380 0.000 1.105 20 F CA -0.238 57.434 58.000 -0.546 0.000 1.087 20 F CB 1.101 39.563 39.000 -0.896 0.000 1.143 20 F HN 0.569 nan 8.300 nan 0.000 0.491 21 H N 0.801 119.843 119.070 -0.046 0.000 2.563 21 H HA 0.012 4.568 4.556 0.001 0.000 0.264 21 H C 0.271 175.731 175.328 0.219 0.000 0.957 21 H CA 0.113 56.190 56.048 0.049 0.000 1.173 21 H CB 0.326 30.098 29.762 0.017 0.000 1.420 21 H HN 0.470 nan 8.280 nan 0.000 0.551 22 N N 1.445 120.377 118.700 0.388 0.000 2.434 22 N HA -0.065 4.675 4.740 0.001 0.000 0.272 22 N C -0.925 174.909 175.510 0.539 0.000 1.040 22 N CA -0.362 52.944 53.050 0.427 0.000 0.956 22 N CB 0.686 39.358 38.487 0.309 0.000 1.108 22 N HN 0.031 nan 8.380 nan 0.000 0.481 23 H N 2.019 121.229 119.070 0.233 0.000 3.046 23 H HA 0.258 4.814 4.556 0.001 0.000 0.303 23 H C -0.239 175.206 175.328 0.194 0.000 1.002 23 H CA -0.035 56.149 56.048 0.226 0.000 1.460 23 H CB 0.303 30.138 29.762 0.122 0.000 1.493 23 H HN 0.411 nan 8.280 nan 0.000 0.559 24 L N 2.693 124.099 121.223 0.304 0.000 2.333 24 L HA 0.286 4.627 4.340 0.001 0.000 0.263 24 L C 0.503 177.497 176.870 0.206 0.000 1.014 24 L CA -0.891 54.039 54.840 0.151 0.000 0.820 24 L CB 1.580 43.609 42.059 -0.050 0.000 1.352 24 L HN 0.847 nan 8.230 nan 0.000 0.421 25 N N -0.202 118.583 118.700 0.142 0.000 2.354 25 N HA 0.017 4.757 4.740 0.001 0.000 0.246 25 N C 0.866 176.440 175.510 0.105 0.000 1.285 25 N CA -0.414 52.770 53.050 0.225 0.000 0.925 25 N CB 0.791 39.362 38.487 0.141 0.000 1.174 25 N HN 0.497 nan 8.380 nan 0.000 0.478 26 F N 0.680 120.544 119.950 -0.144 0.000 2.046 26 F HA -0.217 4.310 4.527 0.001 0.000 0.297 26 F C 1.821 177.432 175.800 -0.314 0.000 1.123 26 F CA 1.870 59.503 58.000 -0.611 0.000 1.199 26 F CB -0.470 38.181 39.000 -0.582 0.000 0.972 26 F HN 0.627 nan 8.300 nan 0.000 0.474 27 D N 0.016 120.449 120.400 0.055 0.000 2.137 27 D HA -0.278 4.363 4.640 0.001 0.000 0.189 27 D C 1.796 177.996 176.300 -0.166 0.000 0.998 27 D CA 2.358 56.342 54.000 -0.027 0.000 0.839 27 D CB -0.507 40.323 40.800 0.049 0.000 0.962 27 D HN 0.444 nan 8.370 nan 0.000 0.446 28 N N -0.383 118.235 118.700 -0.137 0.000 2.364 28 N HA -0.113 4.627 4.740 0.001 0.000 0.183 28 N C 1.534 176.850 175.510 -0.324 0.000 1.022 28 N CA 0.805 53.751 53.050 -0.173 0.000 0.883 28 N CB -0.017 38.406 38.487 -0.106 0.000 0.965 28 N HN 0.146 nan 8.380 nan 0.000 0.438 29 A N 1.034 123.565 122.820 -0.481 0.000 1.929 29 A HA -0.147 4.174 4.320 0.001 0.000 0.216 29 A C 2.143 179.357 177.584 -0.617 0.000 1.176 29 A CA 1.286 52.825 52.037 -0.829 0.000 0.628 29 A CB -0.377 18.111 19.000 -0.853 0.000 0.816 29 A HN 0.239 nan 8.150 nan 0.000 0.444 30 E N 0.845 120.707 120.200 -0.563 0.000 2.031 30 E HA -0.198 4.152 4.350 0.001 0.000 0.193 30 E C 1.961 178.437 176.600 -0.207 0.000 0.994 30 E CA 1.681 57.864 56.400 -0.363 0.000 0.800 30 E CB -0.440 29.045 29.700 -0.359 0.000 0.752 30 E HN 0.566 nan 8.360 nan 0.000 0.447 31 N N -0.144 118.436 118.700 -0.200 0.000 2.061 31 N HA -0.237 4.503 4.740 0.001 0.000 0.193 31 N C 1.722 177.138 175.510 -0.156 0.000 1.030 31 N CA 1.795 54.757 53.050 -0.147 0.000 0.856 31 N CB -0.321 38.088 38.487 -0.131 0.000 1.023 31 N HN 0.314 nan 8.380 nan 0.000 0.424 32 A N 0.587 123.287 122.820 -0.199 0.000 1.908 32 A HA -0.180 4.140 4.320 0.001 0.000 0.218 32 A C 2.772 180.301 177.584 -0.093 0.000 1.181 32 A CA 1.552 53.487 52.037 -0.170 0.000 0.627 32 A CB -0.974 17.912 19.000 -0.189 0.000 0.818 32 A HN 0.563 nan 8.150 nan 0.000 0.445 33 c N -0.894 117.698 118.600 -0.013 0.000 2.440 33 c HA -0.026 4.544 4.570 0.001 0.000 0.278 33 c C 2.571 176.738 174.090 0.128 0.000 1.295 33 c CA 0.779 57.224 56.329 0.192 0.000 1.738 33 c CB -1.288 41.313 42.510 0.151 0.000 1.987 33 c HN 0.573 nan 8.230 nan 0.000 0.492 34 R N 0.900 121.359 120.500 -0.067 0.000 2.357 34 R HA -0.090 4.251 4.340 0.001 0.000 0.202 34 R C 1.892 178.108 176.300 -0.141 0.000 1.047 34 R CA 0.586 56.604 56.100 -0.137 0.000 1.034 34 R CB -0.207 30.006 30.300 -0.146 0.000 0.875 34 R HN 0.619 nan 8.270 nan 0.000 0.473 35 Q N 0.130 119.792 119.800 -0.229 0.000 2.230 35 Q HA 0.001 4.341 4.340 0.001 0.000 0.202 35 Q C 0.244 175.998 176.000 -0.411 0.000 0.963 35 Q CA 0.887 56.471 55.803 -0.365 0.000 0.866 35 Q CB -0.041 28.409 28.738 -0.480 0.000 0.931 35 Q HN 0.203 nan 8.270 nan 0.000 0.452 36 F N 0.238 120.185 119.950 -0.004 0.000 2.429 36 F HA 0.487 5.015 4.527 0.000 0.000 0.348 36 F C 1.221 176.974 175.800 -0.080 0.000 1.109 36 F CA 0.054 58.045 58.000 -0.015 0.000 1.232 36 F CB 0.681 39.702 39.000 0.036 0.000 1.157 36 F HN -0.110 nan 8.300 nan 0.000 0.564 37 G N 1.933 110.781 108.800 0.079 0.000 2.827 37 G HA2 0.628 4.588 3.960 0.001 0.000 0.296 37 G HA3 0.628 4.588 3.960 0.001 0.000 0.296 37 G C -2.285 172.598 174.900 -0.029 0.000 1.362 37 G CA -0.765 44.335 45.100 -0.001 0.000 0.809 37 G HN 0.598 nan 8.290 nan 0.000 0.522 38 L N 0.331 121.533 121.223 -0.035 0.000 2.439 38 L HA 0.764 5.105 4.340 0.001 0.000 0.270 38 L C -0.557 176.295 176.870 -0.029 0.000 0.972 38 L CA -0.624 54.189 54.840 -0.045 0.000 0.836 38 L CB 1.181 43.208 42.059 -0.054 0.000 1.255 38 L HN 0.934 nan 8.230 nan 0.000 0.404 39 A N 2.884 125.689 122.820 -0.025 0.000 2.386 39 A HA 0.765 5.085 4.320 0.001 0.000 0.308 39 A C -0.205 177.371 177.584 -0.014 0.000 1.128 39 A CA -0.310 51.717 52.037 -0.017 0.000 0.789 39 A CB 1.778 20.770 19.000 -0.013 0.000 1.325 39 A HN 0.786 nan 8.150 nan 0.000 0.437 40 S N -0.456 115.239 115.700 -0.008 0.000 2.603 40 S HA 0.172 4.643 4.470 0.001 0.000 0.268 40 S C 1.134 175.732 174.600 -0.003 0.000 1.317 40 S CA 0.067 58.265 58.200 -0.004 0.000 1.012 40 S CB 0.346 63.545 63.200 -0.001 0.000 0.926 40 S HN 0.810 nan 8.310 nan 0.000 0.539 41 C N 1.973 121.273 119.300 0.000 0.000 2.413 41 C HA -0.069 4.391 4.460 0.001 0.000 0.277 41 C C 3.065 178.055 174.990 -0.001 0.000 1.265 41 C CA 1.046 60.063 59.018 -0.000 0.000 1.752 41 C CB -2.028 25.712 27.740 0.001 0.000 1.998 41 C HN 0.990 nan 8.230 nan 0.000 0.489 42 S N -0.005 115.695 115.700 -0.001 0.000 2.413 42 S HA -0.007 4.464 4.470 0.001 0.000 0.237 42 S C 1.843 176.441 174.600 -0.002 0.000 1.044 42 S CA 1.905 60.104 58.200 -0.002 0.000 1.024 42 S CB -0.484 62.715 63.200 -0.002 0.000 0.829 42 S HN 1.006 nan 8.310 nan 0.000 0.475 43 G N 0.645 109.444 108.800 -0.003 0.000 2.545 43 G HA2 -0.145 3.815 3.960 0.001 0.000 0.195 43 G HA3 -0.145 3.815 3.960 0.001 0.000 0.195 43 G C -0.780 174.117 174.900 -0.005 0.000 1.009 43 G CA -0.223 44.875 45.100 -0.004 0.000 0.703 43 G HN 0.541 nan 8.290 nan 0.000 0.479 44 D N 1.697 122.095 120.400 -0.004 0.000 2.425 44 D HA 0.438 5.078 4.640 0.001 0.000 0.247 44 D C 0.462 176.758 176.300 -0.006 0.000 1.147 44 D CA 0.005 54.002 54.000 -0.004 0.000 0.879 44 D CB 1.121 41.919 40.800 -0.003 0.000 1.179 44 D HN 0.532 nan 8.370 nan 0.000 0.456 45 E N 2.095 122.291 120.200 -0.007 0.000 2.417 45 E HA 0.007 4.358 4.350 0.001 0.000 0.261 45 E C -0.140 176.456 176.600 -0.006 0.000 1.000 45 E CA 0.111 56.506 56.400 -0.009 0.000 0.919 45 E CB 0.395 30.089 29.700 -0.011 0.000 0.955 45 E HN 0.571 nan 8.360 nan 0.000 0.455 46 L N 3.262 124.481 121.223 -0.008 0.000 2.500 46 L HA 0.485 4.826 4.340 0.001 0.000 0.219 46 L C 0.590 177.462 176.870 0.003 0.000 1.057 46 L CA 0.390 55.227 54.840 -0.004 0.000 0.854 46 L CB 0.191 42.243 42.059 -0.011 0.000 1.078 46 L HN 0.645 nan 8.230 nan 0.000 0.480 47 A N -1.228 121.592 122.820 0.001 0.000 2.566 47 A HA 0.679 4.999 4.320 0.001 0.000 0.290 47 A C -1.007 176.574 177.584 -0.005 0.000 1.071 47 A CA -0.332 51.716 52.037 0.018 0.000 0.658 47 A CB 1.370 20.385 19.000 0.024 0.000 1.285 47 A HN -0.160 nan 8.150 nan 0.000 0.427 48 T N -0.180 114.367 114.554 -0.011 0.000 2.907 48 T HA 0.664 5.015 4.350 0.001 0.000 0.292 48 T C 0.538 175.103 174.700 -0.226 0.000 1.043 48 T CA 0.317 62.339 62.100 -0.130 0.000 1.003 48 T CB 1.640 70.386 68.868 -0.203 0.000 1.084 48 T HN 1.449 nan 8.240 nan 0.000 0.483 49 G N 1.018 109.701 108.800 -0.195 0.000 2.599 49 G HA2 0.540 4.500 3.960 0.001 0.000 0.264 49 G HA3 0.540 4.500 3.960 0.001 0.000 0.264 49 G C -0.836 173.821 174.900 -0.404 0.000 1.200 49 G CA -0.136 44.895 45.100 -0.115 0.000 0.896 49 G HN 0.739 nan 8.290 nan 0.000 0.536 50 H N -1.204 117.938 119.070 0.120 0.000 2.960 50 H HA 0.234 4.790 4.556 0.001 0.000 0.323 50 H C -0.418 174.981 175.328 0.120 0.000 1.326 50 H CA -0.726 55.379 56.048 0.095 0.000 1.124 50 H CB 1.338 31.149 29.762 0.083 0.000 1.853 50 H HN 0.269 nan 8.280 nan 0.000 0.536 51 L N 1.377 122.727 121.223 0.211 0.000 2.514 51 L HA 0.084 4.424 4.340 0.001 0.000 0.280 51 L C 0.978 177.970 176.870 0.203 0.000 1.223 51 L CA -0.147 54.797 54.840 0.173 0.000 0.864 51 L CB 0.213 42.297 42.059 0.042 0.000 1.118 51 L HN 0.651 nan 8.230 nan 0.000 0.494 52 A N 3.233 126.180 122.820 0.211 0.000 2.561 52 A HA 0.277 4.597 4.320 0.001 0.000 0.234 52 A C 0.413 177.938 177.584 -0.098 0.000 1.055 52 A CA 0.143 52.288 52.037 0.181 0.000 0.756 52 A CB -0.030 19.098 19.000 0.214 0.000 0.986 52 A HN 0.762 nan 8.150 nan 0.000 0.505 53 S N 1.312 116.806 115.700 -0.343 0.000 2.621 53 S HA 0.834 5.305 4.470 0.001 0.000 0.302 53 S C -0.450 173.434 174.600 -1.194 0.000 1.093 53 S CA -0.715 56.669 58.200 -1.360 0.000 1.017 53 S CB 1.228 63.631 63.200 -1.328 0.000 1.077 53 S HN 0.576 nan 8.310 nan 0.000 0.517 54 I N 1.139 120.705 120.570 -1.674 0.000 2.533 54 I HA 0.349 4.519 4.170 0.001 0.000 0.290 54 I C -0.811 174.941 176.117 -0.608 0.000 1.056 54 I CA -0.606 60.310 61.300 -0.640 0.000 1.057 54 I CB 2.083 40.073 38.000 -0.017 0.000 1.240 54 I HN 0.855 nan 8.210 nan 0.000 0.423 55 H N 2.775 121.842 119.070 -0.006 0.000 2.767 55 H HA 0.310 4.866 4.556 0.001 0.000 0.260 55 H C -0.302 175.008 175.328 -0.030 0.000 1.172 55 H CA -0.195 55.909 56.048 0.093 0.000 1.048 55 H CB 0.725 30.525 29.762 0.064 0.000 1.697 55 H HN 0.621 nan 8.280 nan 0.000 0.606 56 S N -1.472 114.008 115.700 -0.367 0.000 2.611 56 S HA 0.527 4.998 4.470 0.001 0.000 0.270 56 S C 1.023 175.126 174.600 -0.829 0.000 1.131 56 S CA -0.482 57.450 58.200 -0.447 0.000 0.826 56 S CB 0.961 64.127 63.200 -0.057 0.000 1.095 56 S HN 0.077 nan 8.310 nan 0.000 0.461 57 A N 1.166 123.762 122.820 -0.374 0.000 1.903 57 A HA -0.170 4.150 4.320 0.001 0.000 0.219 57 A C 1.812 179.326 177.584 -0.118 0.000 1.191 57 A CA 2.608 54.580 52.037 -0.108 0.000 0.638 57 A CB -1.480 17.581 19.000 0.102 0.000 0.823 57 A HN 0.923 nan 8.150 nan 0.000 0.451 58 E N -0.354 119.820 120.200 -0.043 0.000 2.031 58 E HA -0.092 4.258 4.350 0.001 0.000 0.193 58 E C 2.382 178.924 176.600 -0.096 0.000 0.994 58 E CA 1.307 57.732 56.400 0.042 0.000 0.800 58 E CB -0.450 29.388 29.700 0.229 0.000 0.752 58 E HN 0.506 nan 8.360 nan 0.000 0.447 59 S N 0.307 115.979 115.700 -0.046 0.000 2.365 59 S HA -0.295 4.175 4.470 0.001 0.000 0.221 59 S C 2.023 176.465 174.600 -0.263 0.000 1.037 59 S CA 1.759 59.879 58.200 -0.133 0.000 1.060 59 S CB -0.430 62.760 63.200 -0.018 0.000 0.974 59 S HN 0.269 nan 8.310 nan 0.000 0.427 60 Q N 1.343 120.991 119.800 -0.254 0.000 2.173 60 Q HA -0.133 4.208 4.340 0.001 0.000 0.208 60 Q C 1.821 177.667 176.000 -0.255 0.000 0.989 60 Q CA 2.156 57.847 55.803 -0.186 0.000 0.872 60 Q CB -0.673 28.004 28.738 -0.102 0.000 0.909 60 Q HN 0.506 nan 8.270 nan 0.000 0.420 61 A N -0.662 122.015 122.820 -0.239 0.000 1.929 61 A HA -0.052 4.268 4.320 0.001 0.000 0.216 61 A C 1.941 179.345 177.584 -0.300 0.000 1.176 61 A CA 1.089 52.986 52.037 -0.234 0.000 0.628 61 A CB -0.864 18.057 19.000 -0.132 0.000 0.816 61 A HN 0.612 nan 8.150 nan 0.000 0.444 62 F N 0.728 120.364 119.950 -0.523 0.000 2.060 62 F HA -0.109 4.418 4.527 0.001 0.000 0.295 62 F C 1.873 177.385 175.800 -0.480 0.000 1.120 62 F CA 1.775 59.398 58.000 -0.627 0.000 1.205 62 F CB -0.338 37.888 39.000 -1.290 0.000 0.986 62 F HN 0.112 nan 8.300 nan 0.000 0.470 63 L N 0.107 120.805 121.223 -0.874 0.000 2.081 63 L HA -0.259 4.082 4.340 0.001 0.000 0.212 63 L C 2.391 178.904 176.870 -0.596 0.000 1.080 63 L CA 1.834 56.173 54.840 -0.834 0.000 0.754 63 L CB -1.307 40.423 42.059 -0.547 0.000 0.893 63 L HN 0.288 nan 8.230 nan 0.000 0.433 64 T N -0.897 113.380 114.554 -0.462 0.000 2.652 64 T HA -0.255 4.096 4.350 0.001 0.000 0.267 64 T C 1.817 176.294 174.700 -0.373 0.000 1.039 64 T CA 1.573 63.446 62.100 -0.379 0.000 1.153 64 T CB -0.143 68.498 68.868 -0.378 0.000 0.863 64 T HN 0.359 nan 8.240 nan 0.000 0.428 65 E N 0.423 120.384 120.200 -0.398 0.000 2.118 65 E HA -0.099 4.252 4.350 0.001 0.000 0.195 65 E C 2.234 178.611 176.600 -0.372 0.000 0.992 65 E CA 0.634 56.837 56.400 -0.328 0.000 0.804 65 E CB -0.224 29.321 29.700 -0.258 0.000 0.741 65 E HN 0.354 nan 8.360 nan 0.000 0.458 66 L N 0.365 121.233 121.223 -0.592 0.000 1.997 66 L HA -0.256 4.085 4.340 0.001 0.000 0.216 66 L C 2.347 179.014 176.870 -0.339 0.000 1.074 66 L CA 1.507 56.038 54.840 -0.516 0.000 0.763 66 L CB -0.303 41.340 42.059 -0.694 0.000 0.890 66 L HN 0.146 nan 8.230 nan 0.000 0.434 67 V N -0.396 119.318 119.914 -0.333 0.000 2.255 67 V HA -0.270 3.850 4.120 0.001 0.000 0.243 67 V C 2.435 178.412 176.094 -0.195 0.000 1.038 67 V CA 1.718 63.867 62.300 -0.253 0.000 1.008 67 V CB -0.489 31.189 31.823 -0.241 0.000 0.645 67 V HN 0.400 nan 8.190 nan 0.000 0.449 68 K N 0.315 120.599 120.400 -0.193 0.000 2.089 68 K HA -0.249 4.072 4.320 0.001 0.000 0.210 68 K C 2.222 178.753 176.600 -0.115 0.000 1.048 68 K CA 2.258 58.459 56.287 -0.143 0.000 0.926 68 K CB -0.460 31.953 32.500 -0.145 0.000 0.714 68 K HN 0.751 nan 8.250 nan 0.000 0.448 69 T N -2.545 111.931 114.554 -0.130 0.000 2.937 69 T HA 0.016 4.367 4.350 0.001 0.000 0.260 69 T C 2.097 176.752 174.700 -0.076 0.000 1.051 69 T CA 1.106 63.150 62.100 -0.093 0.000 1.141 69 T CB -0.061 68.755 68.868 -0.087 0.000 0.879 69 T HN -0.066 nan 8.240 nan 0.000 0.459 70 S N 0.914 116.555 115.700 -0.097 0.000 2.419 70 S HA 0.108 4.579 4.470 0.001 0.000 0.235 70 S C 0.681 175.271 174.600 -0.016 0.000 1.019 70 S CA 0.729 58.892 58.200 -0.061 0.000 0.982 70 S CB -0.220 62.913 63.200 -0.111 0.000 0.789 70 S HN 0.312 nan 8.310 nan 0.000 0.490 71 L N 0.428 121.625 121.223 -0.044 0.000 3.186 71 L HA 0.341 4.681 4.340 0.001 0.000 0.317 71 L C -2.137 174.722 176.870 -0.018 0.000 1.296 71 L CA -1.242 53.587 54.840 -0.018 0.000 0.870 71 L CB 1.000 43.023 42.059 -0.061 0.000 1.302 71 L HN -0.033 nan 8.230 nan 0.000 0.590 72 P HA -0.060 nan 4.420 nan 0.000 0.223 72 P C 0.755 178.051 177.300 -0.006 0.000 1.151 72 P CA 0.998 64.086 63.100 -0.021 0.000 0.787 72 P CB 0.441 32.128 31.700 -0.021 0.000 0.788 73 D N -1.065 119.339 120.400 0.006 0.000 2.347 73 D HA 0.041 4.681 4.640 0.001 0.000 0.215 73 D C 1.578 177.892 176.300 0.023 0.000 0.976 73 D CA 0.602 54.610 54.000 0.015 0.000 0.884 73 D CB -0.146 40.665 40.800 0.019 0.000 0.915 73 D HN 0.225 nan 8.370 nan 0.000 0.526 74 L N 0.147 121.384 121.223 0.024 0.000 2.640 74 L HA 0.121 4.461 4.340 0.001 0.000 0.230 74 L C 0.232 177.119 176.870 0.029 0.000 1.123 74 L CA -0.160 54.702 54.840 0.036 0.000 0.900 74 L CB 0.636 42.722 42.059 0.044 0.000 1.146 74 L HN -0.125 nan 8.230 nan 0.000 0.484 75 I N 1.990 122.566 120.570 0.011 0.000 2.494 75 I HA 0.005 4.176 4.170 0.001 0.000 0.289 75 I C 1.122 177.252 176.117 0.022 0.000 1.106 75 I CA 0.521 61.824 61.300 0.004 0.000 1.369 75 I CB 0.266 38.257 38.000 -0.016 0.000 1.410 75 I HN 0.134 nan 8.210 nan 0.000 0.523 76 T N 1.965 116.544 114.554 0.041 0.000 2.881 76 T HA 0.445 4.795 4.350 0.001 0.000 0.278 76 T C 1.304 176.038 174.700 0.056 0.000 0.982 76 T CA -0.253 61.881 62.100 0.056 0.000 0.989 76 T CB 1.584 70.503 68.868 0.085 0.000 1.058 76 T HN 0.643 nan 8.240 nan 0.000 0.529 77 G N -0.739 108.098 108.800 0.062 0.000 2.679 77 G HA2 0.347 4.308 3.960 0.001 0.000 0.212 77 G HA3 0.347 4.308 3.960 0.001 0.000 0.212 77 G C 0.773 175.737 174.900 0.107 0.000 1.137 77 G CA 0.239 45.380 45.100 0.068 0.000 0.787 77 G HN 1.005 nan 8.290 nan 0.000 0.534 78 G N -0.299 108.586 108.800 0.142 0.000 3.372 78 G HA2 0.317 4.278 3.960 0.001 0.000 0.178 78 G HA3 0.317 4.278 3.960 0.001 0.000 0.178 78 G C 0.760 175.811 174.900 0.251 0.000 1.817 78 G CA -0.086 45.165 45.100 0.252 0.000 0.996 78 G HN 0.251 nan 8.290 nan 0.000 0.559 79 W N 0.669 122.038 121.300 0.116 0.000 2.630 79 W HA 0.587 5.247 4.660 0.001 0.000 0.275 79 W C 1.720 178.270 176.519 0.051 0.000 1.192 79 W CA 0.257 57.670 57.345 0.115 0.000 1.410 79 W CB -0.549 28.982 29.460 0.118 0.000 1.075 79 W HN 0.407 nan 8.180 nan 0.000 0.581 80 A N 3.760 126.750 122.820 0.283 0.000 2.531 80 A HA 0.229 4.549 4.320 0.001 0.000 0.236 80 A C -2.170 175.465 177.584 0.085 0.000 1.062 80 A CA -0.599 51.532 52.037 0.157 0.000 0.760 80 A CB -0.681 18.413 19.000 0.158 0.000 0.995 80 A HN -0.090 nan 8.150 nan 0.000 0.501 81 P HA 0.296 nan 4.420 nan 0.000 0.288 81 P C -1.183 176.074 177.300 -0.072 0.000 1.267 81 P CA -0.402 62.704 63.100 0.009 0.000 0.815 81 P CB 1.014 32.704 31.700 -0.017 0.000 0.989 82 Q N 0.908 120.596 119.800 -0.187 0.000 2.314 82 Q HA 0.466 4.807 4.340 0.001 0.000 0.259 82 Q C -0.686 174.952 176.000 -0.603 0.000 0.951 82 Q CA -0.800 54.719 55.803 -0.473 0.000 0.909 82 Q CB 1.515 29.741 28.738 -0.854 0.000 1.236 82 Q HN 0.227 nan 8.270 nan 0.000 0.444 83 V N 3.220 122.905 119.914 -0.382 0.000 2.417 83 V HA 0.235 4.355 4.120 0.001 0.000 0.291 83 V C -0.642 175.371 176.094 -0.134 0.000 1.024 83 V CA -0.976 61.178 62.300 -0.244 0.000 0.861 83 V CB 0.551 32.278 31.823 -0.160 0.000 0.985 83 V HN 0.650 nan 8.190 nan 0.000 0.436 84 Y N 5.207 125.522 120.300 0.024 0.000 2.597 84 Y HA 0.295 4.845 4.550 0.001 0.000 0.336 84 Y C 0.729 176.678 175.900 0.082 0.000 1.216 84 Y CA 0.007 58.173 58.100 0.111 0.000 1.463 84 Y CB 0.381 38.972 38.460 0.219 0.000 1.303 84 Y HN 0.594 nan 8.280 nan 0.000 0.576 85 I N -1.269 119.473 120.570 0.287 0.000 3.436 85 I HA 0.706 4.876 4.170 0.001 0.000 0.300 85 I C 1.049 177.346 176.117 0.300 0.000 1.131 85 I CA -1.221 60.187 61.300 0.180 0.000 1.001 85 I CB 1.696 39.700 38.000 0.006 0.000 1.305 85 I HN 0.539 nan 8.210 nan 0.000 0.494 86 G N 1.404 110.424 108.800 0.367 0.000 3.327 86 G HA2 0.176 4.137 3.960 0.001 0.000 0.240 86 G HA3 0.176 4.137 3.960 0.001 0.000 0.240 86 G C 0.287 175.517 174.900 0.550 0.000 1.222 86 G CA -0.158 45.219 45.100 0.463 0.000 0.871 86 G HN 0.480 nan 8.290 nan 0.000 0.525 87 M N 1.222 120.971 119.600 0.249 0.000 2.188 87 M HA 0.446 4.927 4.480 0.001 0.000 0.354 87 M C -0.281 175.930 176.300 -0.148 0.000 1.342 87 M CA -0.387 54.741 55.300 -0.287 0.000 1.117 87 M CB 0.324 32.537 32.600 -0.645 0.000 1.670 87 M HN -0.073 nan 8.290 nan 0.000 0.466 88 K N 3.582 123.875 120.400 -0.179 0.000 2.259 88 K HA 0.739 5.060 4.320 0.001 0.000 0.252 88 K C -1.486 175.039 176.600 -0.124 0.000 0.936 88 K CA -0.906 55.259 56.287 -0.204 0.000 0.810 88 K CB 2.192 34.596 32.500 -0.161 0.000 1.143 88 K HN 0.491 nan 8.250 nan 0.000 0.427 89 V N 2.594 122.438 119.914 -0.116 0.000 2.376 89 V HA 0.341 4.462 4.120 0.001 0.000 0.287 89 V C 0.552 176.587 176.094 -0.099 0.000 1.015 89 V CA -0.619 61.631 62.300 -0.083 0.000 0.834 89 V CB 1.206 32.977 31.823 -0.085 0.000 1.001 89 V HN 1.018 nan 8.190 nan 0.000 0.428 90 G N 3.275 112.029 108.800 -0.078 0.000 2.873 90 G HA2 0.224 4.185 3.960 0.001 0.000 0.170 90 G HA3 0.224 4.185 3.960 0.001 0.000 0.170 90 G C 1.197 176.059 174.900 -0.064 0.000 1.608 90 G CA 0.655 45.716 45.100 -0.064 0.000 1.084 90 G HN 0.607 nan 8.290 nan 0.000 0.563 91 S N -0.738 114.933 115.700 -0.048 0.000 2.325 91 S HA -0.020 4.450 4.470 0.001 0.000 0.213 91 S C 1.686 176.255 174.600 -0.053 0.000 1.031 91 S CA 1.272 59.445 58.200 -0.045 0.000 0.984 91 S CB -0.789 62.392 63.200 -0.031 0.000 0.939 91 S HN 0.744 nan 8.310 nan 0.000 0.438 92 T N 2.054 116.579 114.554 -0.048 0.000 2.903 92 T HA 0.053 4.404 4.350 0.001 0.000 0.314 92 T C 0.880 175.533 174.700 -0.079 0.000 1.078 92 T CA -0.271 61.795 62.100 -0.057 0.000 1.114 92 T CB 0.073 68.915 68.868 -0.043 0.000 0.987 92 T HN 0.107 nan 8.240 nan 0.000 0.548 93 N N 1.581 120.219 118.700 -0.102 0.000 2.573 93 N HA -0.046 4.694 4.740 0.001 0.000 0.187 93 N C 1.617 177.053 175.510 -0.124 0.000 1.107 93 N CA 1.019 53.981 53.050 -0.146 0.000 0.918 93 N CB -0.134 38.239 38.487 -0.190 0.000 0.966 93 N HN 0.711 nan 8.380 nan 0.000 0.448 94 S N -1.156 114.496 115.700 -0.079 0.000 2.556 94 S HA 0.126 4.597 4.470 0.001 0.000 0.216 94 S C -0.004 174.581 174.600 -0.026 0.000 0.970 94 S CA -0.436 57.736 58.200 -0.047 0.000 0.912 94 S CB 0.238 63.418 63.200 -0.034 0.000 0.790 94 S HN 0.001 nan 8.310 nan 0.000 0.504 95 D N 3.103 123.481 120.400 -0.037 0.000 2.631 95 D HA 0.188 4.828 4.640 0.001 0.000 0.227 95 D C -0.368 175.912 176.300 -0.033 0.000 1.146 95 D CA 0.133 54.117 54.000 -0.027 0.000 1.009 95 D CB 0.226 41.008 40.800 -0.030 0.000 1.057 95 D HN 0.549 nan 8.370 nan 0.000 0.509 96 Q N 0.811 120.598 119.800 -0.023 0.000 2.290 96 Q HA 0.405 4.745 4.340 0.001 0.000 0.259 96 Q C 0.259 176.202 176.000 -0.094 0.000 0.941 96 Q CA -0.457 55.316 55.803 -0.050 0.000 0.912 96 Q CB 1.814 30.559 28.738 0.012 0.000 1.244 96 Q HN 0.280 nan 8.270 nan 0.000 0.441 97 T N -1.721 112.753 114.554 -0.134 0.000 2.916 97 T HA 0.611 4.961 4.350 0.001 0.000 0.292 97 T C -0.936 173.668 174.700 -0.160 0.000 1.055 97 T CA -0.816 61.231 62.100 -0.088 0.000 1.009 97 T CB 1.025 69.899 68.868 0.010 0.000 1.118 97 T HN 0.502 nan 8.240 nan 0.000 0.497 98 W N 0.692 122.033 121.300 0.068 0.000 2.448 98 W HA 0.419 5.080 4.660 0.001 0.000 0.339 98 W C 1.761 178.303 176.519 0.037 0.000 1.124 98 W CA -0.535 56.841 57.345 0.051 0.000 1.262 98 W CB 1.590 31.087 29.460 0.062 0.000 1.251 98 W HN 0.961 nan 8.180 nan 0.000 0.597 99 T N -3.064 111.698 114.554 0.347 0.000 3.023 99 T HA -0.186 4.164 4.350 0.001 0.000 0.266 99 T C 1.049 175.680 174.700 -0.116 0.000 1.093 99 T CA 1.365 63.565 62.100 0.168 0.000 1.129 99 T CB -0.227 68.773 68.868 0.219 0.000 0.899 99 T HN 0.508 nan 8.240 nan 0.000 0.491 100 D N 1.485 121.764 120.400 -0.201 0.000 2.363 100 D HA 0.149 4.789 4.640 0.001 0.000 0.220 100 D C 1.767 177.939 176.300 -0.212 0.000 0.994 100 D CA 0.753 54.412 54.000 -0.568 0.000 0.890 100 D CB -0.897 39.751 40.800 -0.254 0.000 0.906 100 D HN 0.597 nan 8.370 nan 0.000 0.530 101 G N 0.207 109.003 108.800 -0.007 0.000 2.176 101 G HA2 -0.312 3.648 3.960 0.001 0.000 0.253 101 G HA3 -0.312 3.648 3.960 0.001 0.000 0.253 101 G C 0.486 175.465 174.900 0.131 0.000 0.979 101 G CA 0.610 45.750 45.100 0.066 0.000 0.641 101 G HN 0.862 nan 8.290 nan 0.000 0.530 102 S N 0.080 115.880 115.700 0.167 0.000 2.587 102 S HA 0.604 5.075 4.470 0.001 0.000 0.260 102 S C 0.637 175.472 174.600 0.391 0.000 1.353 102 S CA 0.661 58.976 58.200 0.192 0.000 0.995 102 S CB 1.407 64.683 63.200 0.128 0.000 0.912 102 S HN 1.871 nan 8.310 nan 0.000 0.568 103 S N -0.057 115.846 115.700 0.338 0.000 2.565 103 S HA 0.462 4.932 4.470 0.001 0.000 0.290 103 S C -0.240 174.720 174.600 0.599 0.000 1.150 103 S CA -1.036 57.400 58.200 0.393 0.000 1.058 103 S CB 1.048 64.377 63.200 0.216 0.000 1.032 103 S HN 0.725 nan 8.310 nan 0.000 0.510 104 V N 3.367 123.566 119.914 0.476 0.000 2.180 104 V HA 0.078 4.198 4.120 0.001 0.000 0.238 104 V C 0.425 176.771 176.094 0.419 0.000 1.337 104 V CA 0.001 62.584 62.300 0.472 0.000 1.338 104 V CB -1.506 30.404 31.823 0.144 0.000 1.431 104 V HN 0.984 nan 8.190 nan 0.000 0.498 105 D N 1.299 122.011 120.400 0.521 0.000 2.368 105 D HA 0.039 4.679 4.640 0.001 0.000 0.218 105 D C -0.056 176.499 176.300 0.426 0.000 1.112 105 D CA -0.167 54.063 54.000 0.383 0.000 0.834 105 D CB 0.120 41.113 40.800 0.322 0.000 0.953 105 D HN 0.513 nan 8.370 nan 0.000 0.505 106 Y N 0.696 121.214 120.300 0.363 0.000 2.386 106 Y HA 0.324 4.875 4.550 0.001 0.000 0.334 106 Y C -1.686 174.381 175.900 0.278 0.000 1.002 106 Y CA -1.203 57.070 58.100 0.288 0.000 1.068 106 Y CB 1.843 40.491 38.460 0.313 0.000 1.203 106 Y HN -0.231 nan 8.280 nan 0.000 0.443 107 D N 4.034 124.014 120.400 -0.700 0.000 2.392 107 D HA 0.318 4.958 4.640 0.001 0.000 0.228 107 D C 0.066 175.554 176.300 -1.354 0.000 1.074 107 D CA -0.125 53.501 54.000 -0.623 0.000 0.838 107 D CB 1.501 42.147 40.800 -0.257 0.000 1.067 107 D HN 0.908 nan 8.370 nan 0.000 0.511 108 G N 3.197 110.889 108.800 -1.847 0.000 3.651 108 G HA2 0.086 4.046 3.960 0.001 0.000 0.279 108 G HA3 0.086 4.046 3.960 0.001 0.000 0.279 108 G C -0.028 173.997 174.900 -1.459 0.000 1.024 108 G CA -0.569 43.470 45.100 -1.768 0.000 0.813 108 G HN 0.378 nan 8.290 nan 0.000 0.518 109 W N 0.585 121.425 121.300 -0.768 0.000 2.158 109 W HA 0.399 5.060 4.660 0.001 0.000 0.339 109 W C 0.601 176.981 176.519 -0.231 0.000 1.294 109 W CA -0.719 56.485 57.345 -0.235 0.000 1.231 109 W CB 0.771 30.196 29.460 -0.058 0.000 1.143 109 W HN -0.200 nan 8.180 nan 0.000 0.571 110 V N 2.917 122.980 119.914 0.248 0.000 2.673 110 V HA -0.101 4.019 4.120 0.001 0.000 0.303 110 V C 0.861 177.012 176.094 0.094 0.000 1.046 110 V CA -0.439 61.915 62.300 0.089 0.000 1.126 110 V CB 0.675 32.579 31.823 0.136 0.000 0.934 110 V HN 0.591 nan 8.190 nan 0.000 0.487 111 S N 3.795 119.475 115.700 -0.034 0.000 3.480 111 S HA 0.149 4.620 4.470 0.001 0.000 0.411 111 S C 1.362 176.014 174.600 0.087 0.000 1.164 111 S CA 1.072 59.268 58.200 -0.007 0.000 1.084 111 S CB -0.939 62.234 63.200 -0.044 0.000 0.759 111 S HN 1.953 nan 8.310 nan 0.000 0.515 112 G N 4.011 112.838 108.800 0.045 0.000 2.232 112 G HA2 -0.159 3.802 3.960 0.001 0.000 0.226 112 G HA3 -0.159 3.802 3.960 0.001 0.000 0.226 112 G C -0.214 174.690 174.900 0.008 0.000 0.996 112 G CA 0.109 45.238 45.100 0.047 0.000 0.626 112 G HN 0.668 nan 8.290 nan 0.000 0.509 113 E N 1.646 121.864 120.200 0.030 0.000 2.214 113 E HA 0.508 4.858 4.350 0.001 0.000 0.274 113 E C -2.387 173.863 176.600 -0.583 0.000 0.977 113 E CA -1.751 54.605 56.400 -0.072 0.000 0.827 113 E CB 2.239 32.129 29.700 0.317 0.000 1.130 113 E HN 0.243 nan 8.360 nan 0.000 0.394 114 P HA 0.186 nan 4.420 nan 0.000 0.277 114 P C 0.006 177.088 177.300 -0.363 0.000 1.271 114 P CA -0.189 62.490 63.100 -0.702 0.000 0.795 114 P CB 0.625 31.784 31.700 -0.902 0.000 1.101 115 N N -2.067 116.488 118.700 -0.242 0.000 1.856 115 N HA -0.002 4.738 4.740 0.001 0.000 0.223 115 N C -0.596 174.824 175.510 -0.151 0.000 1.438 115 N CA -0.092 52.861 53.050 -0.162 0.000 0.693 115 N CB -1.301 37.123 38.487 -0.104 0.000 1.051 115 N HN 0.178 nan 8.380 nan 0.000 0.563 116 N N 0.011 118.587 118.700 -0.208 0.000 2.282 116 N HA 0.338 5.078 4.740 0.001 0.000 0.240 116 N C 0.381 175.707 175.510 -0.306 0.000 1.182 116 N CA -0.144 52.735 53.050 -0.286 0.000 0.874 116 N CB 1.213 39.397 38.487 -0.505 0.000 1.126 116 N HN 0.361 nan 8.380 nan 0.000 0.516 117 G N 1.445 110.120 108.800 -0.209 0.000 2.651 117 G HA2 0.244 4.204 3.960 0.001 0.000 0.260 117 G HA3 0.244 4.204 3.960 0.001 0.000 0.260 117 G C -1.873 172.960 174.900 -0.110 0.000 1.216 117 G CA -0.657 44.344 45.100 -0.165 0.000 0.913 117 G HN -0.005 nan 8.290 nan 0.000 0.535 118 P HA 0.128 nan 4.420 nan 0.000 0.272 118 P C -0.455 176.790 177.300 -0.092 0.000 1.230 118 P CA -0.327 62.724 63.100 -0.080 0.000 0.788 118 P CB 0.535 32.205 31.700 -0.050 0.000 0.949 119 N N -1.801 116.840 118.700 -0.099 0.000 2.754 119 N HA -0.118 4.623 4.740 0.001 0.000 0.248 119 N C 0.113 175.535 175.510 -0.145 0.000 1.093 119 N CA 1.093 54.078 53.050 -0.109 0.000 0.699 119 N CB -2.196 36.253 38.487 -0.064 0.000 1.016 119 N HN 0.659 nan 8.380 nan 0.000 0.552 120 S N -0.352 115.241 115.700 -0.178 0.000 2.686 120 S HA 0.745 5.215 4.470 0.001 0.000 0.270 120 S C 0.430 174.921 174.600 -0.182 0.000 1.194 120 S CA -0.690 57.394 58.200 -0.193 0.000 0.990 120 S CB 2.245 65.310 63.200 -0.225 0.000 1.029 120 S HN 0.238 nan 8.310 nan 0.000 0.560 121 R N -0.662 119.779 120.500 -0.098 0.000 2.740 121 R HA 0.585 4.926 4.340 0.001 0.000 0.273 121 R C -0.150 176.249 176.300 0.165 0.000 0.998 121 R CA -0.641 55.370 56.100 -0.150 0.000 0.900 121 R CB 1.623 31.619 30.300 -0.507 0.000 1.223 121 R HN 0.861 nan 8.270 nan 0.000 0.466 122 G N -0.042 108.849 108.800 0.152 0.000 2.451 122 G HA2 0.639 4.599 3.960 0.001 0.000 0.303 122 G HA3 0.639 4.599 3.960 0.001 0.000 0.303 122 G C -1.019 173.973 174.900 0.153 0.000 1.166 122 G CA -0.333 44.834 45.100 0.113 0.000 0.884 122 G HN 0.622 nan 8.290 nan 0.000 0.514 123 A N 0.909 123.774 122.820 0.074 0.000 2.520 123 A HA 0.622 4.943 4.320 0.001 0.000 0.298 123 A C -0.356 177.234 177.584 0.010 0.000 1.051 123 A CA -0.676 51.354 52.037 -0.012 0.000 0.690 123 A CB 1.033 19.909 19.000 -0.206 0.000 1.281 123 A HN 0.686 nan 8.150 nan 0.000 0.402 124 I N 1.660 122.215 120.570 -0.026 0.000 2.683 124 I HA 0.232 4.403 4.170 0.001 0.000 0.286 124 I C 0.905 177.014 176.117 -0.013 0.000 1.175 124 I CA 0.603 61.931 61.300 0.047 0.000 1.429 124 I CB 1.221 39.195 38.000 -0.044 0.000 1.371 124 I HN 0.719 nan 8.210 nan 0.000 0.569 125 A N 5.905 128.757 122.820 0.053 0.000 2.394 125 A HA 0.629 4.949 4.320 0.001 0.000 0.333 125 A C 0.749 178.312 177.584 -0.035 0.000 1.397 125 A CA -0.413 51.658 52.037 0.057 0.000 0.884 125 A CB 0.859 20.009 19.000 0.250 0.000 1.147 125 A HN 0.881 nan 8.150 nan 0.000 0.505 126 A N 2.315 125.097 122.820 -0.063 0.000 2.206 126 A HA 0.419 4.739 4.320 0.001 0.000 0.211 126 A C 1.388 178.925 177.584 -0.079 0.000 1.158 126 A CA 0.729 52.703 52.037 -0.104 0.000 0.761 126 A CB -0.516 18.415 19.000 -0.116 0.000 0.801 126 A HN 1.277 nan 8.150 nan 0.000 0.473 127 G N -0.316 108.466 108.800 -0.030 0.000 2.562 127 G HA2 0.168 4.129 3.960 0.001 0.000 0.233 127 G HA3 0.168 4.129 3.960 0.001 0.000 0.233 127 G C 0.142 175.012 174.900 -0.051 0.000 1.266 127 G CA 0.044 45.142 45.100 -0.003 0.000 0.852 127 G HN 0.324 nan 8.290 nan 0.000 0.581 128 D N 0.051 120.443 120.400 -0.013 0.000 2.310 128 D HA -0.130 4.510 4.640 0.001 0.000 0.212 128 D C 1.464 177.741 176.300 -0.040 0.000 0.965 128 D CA 0.969 54.952 54.000 -0.029 0.000 0.879 128 D CB 0.127 40.929 40.800 0.004 0.000 0.921 128 D HN 0.537 nan 8.370 nan 0.000 0.510 129 Y N 2.137 122.329 120.300 -0.181 0.000 2.176 129 Y HA -0.162 4.389 4.550 0.001 0.000 0.291 129 Y C 2.409 178.087 175.900 -0.370 0.000 1.122 129 Y CA 1.704 59.654 58.100 -0.248 0.000 1.128 129 Y CB -0.221 38.072 38.460 -0.278 0.000 1.005 129 Y HN -0.078 nan 8.280 nan 0.000 0.509 130 S N 1.082 116.411 115.700 -0.619 0.000 2.527 130 S HA -0.041 4.430 4.470 0.001 0.000 0.222 130 S C 0.963 175.400 174.600 -0.272 0.000 0.985 130 S CA 0.353 58.151 58.200 -0.669 0.000 0.921 130 S CB -0.575 62.137 63.200 -0.814 0.000 0.772 130 S HN 0.583 nan 8.310 nan 0.000 0.529 131 R N 0.437 120.796 120.500 -0.235 0.000 3.741 131 R HA -0.212 4.129 4.340 0.001 0.000 0.292 131 R C 1.060 177.157 176.300 -0.339 0.000 1.176 131 R CA 0.617 56.605 56.100 -0.185 0.000 0.794 131 R CB -2.861 27.384 30.300 -0.091 0.000 1.213 131 R HN 1.089 nan 8.270 nan 0.000 0.494 132 G N -0.871 107.738 108.800 -0.319 0.000 2.313 132 G HA2 -0.305 3.656 3.960 0.001 0.000 0.215 132 G HA3 -0.305 3.656 3.960 0.001 0.000 0.215 132 G C 0.346 175.030 174.900 -0.360 0.000 1.023 132 G CA 0.014 44.865 45.100 -0.415 0.000 0.626 132 G HN 0.272 nan 8.290 nan 0.000 0.503 133 F N 1.003 120.886 119.950 -0.111 0.000 2.480 133 F HA 0.527 5.055 4.527 0.001 0.000 0.319 133 F C 1.138 176.970 175.800 0.054 0.000 1.230 133 F CA -0.393 57.511 58.000 -0.162 0.000 1.285 133 F CB 0.307 39.154 39.000 -0.256 0.000 1.208 133 F HN 0.088 nan 8.300 nan 0.000 0.579 134 W N 0.495 121.906 121.300 0.185 0.000 2.283 134 W HA 0.645 5.306 4.660 0.001 0.000 0.341 134 W C -0.284 176.463 176.519 0.380 0.000 1.206 134 W CA -1.743 55.649 57.345 0.078 0.000 1.294 134 W CB -0.001 29.224 29.460 -0.392 0.000 1.154 134 W HN 0.453 nan 8.180 nan 0.000 0.613 135 A N 2.085 125.288 122.820 0.638 0.000 2.435 135 A HA 0.569 4.889 4.320 0.001 0.000 0.304 135 A C -0.915 177.013 177.584 0.573 0.000 1.064 135 A CA -0.682 51.751 52.037 0.661 0.000 0.727 135 A CB 1.334 20.696 19.000 0.603 0.000 1.284 135 A HN 0.556 nan 8.150 nan 0.000 0.415 136 D N 0.762 121.448 120.400 0.476 0.000 2.168 136 D HA 0.548 5.189 4.640 0.001 0.000 0.246 136 D C 0.112 176.487 176.300 0.125 0.000 1.050 136 D CA -0.224 53.967 54.000 0.318 0.000 0.857 136 D CB 1.545 42.446 40.800 0.168 0.000 1.169 136 D HN 0.966 nan 8.370 nan 0.000 0.453 137 V N -0.901 119.090 119.914 0.128 0.000 3.105 137 V HA 0.620 4.740 4.120 0.001 0.000 0.311 137 V C -1.281 174.867 176.094 0.089 0.000 1.287 137 V CA -1.089 61.306 62.300 0.158 0.000 1.066 137 V CB 1.043 33.086 31.823 0.368 0.000 1.105 137 V HN 0.475 nan 8.190 nan 0.000 0.462 138 Y N 0.892 121.306 120.300 0.190 0.000 2.310 138 Y HA 0.496 5.046 4.550 0.001 0.000 0.326 138 Y C 2.045 178.056 175.900 0.185 0.000 1.151 138 Y CA 0.611 58.789 58.100 0.130 0.000 1.195 138 Y CB 1.935 40.443 38.460 0.079 0.000 1.210 138 Y HN 0.882 nan 8.280 nan 0.000 0.483 139 S N 1.130 116.980 115.700 0.251 0.000 2.400 139 S HA -0.236 4.234 4.470 0.001 0.000 0.232 139 S C 1.302 176.061 174.600 0.264 0.000 1.025 139 S CA 1.768 60.084 58.200 0.194 0.000 0.993 139 S CB -0.385 62.849 63.200 0.056 0.000 0.808 139 S HN 0.872 nan 8.310 nan 0.000 0.478 140 N N 1.211 120.044 118.700 0.222 0.000 2.398 140 N HA 0.044 4.784 4.740 0.001 0.000 0.188 140 N C -0.167 175.413 175.510 0.117 0.000 1.122 140 N CA -0.109 53.033 53.050 0.154 0.000 0.866 140 N CB -1.198 37.343 38.487 0.090 0.000 0.970 140 N HN 0.516 nan 8.380 nan 0.000 0.462 141 N N 0.737 119.523 118.700 0.142 0.000 2.407 141 N HA -0.015 4.725 4.740 0.001 0.000 0.250 141 N C -0.920 174.498 175.510 -0.153 0.000 1.236 141 N CA 0.285 53.279 53.050 -0.092 0.000 0.879 141 N CB 0.195 38.623 38.487 -0.099 0.000 1.088 141 N HN 0.200 nan 8.380 nan 0.000 0.450 142 N N 1.667 120.123 118.700 -0.406 0.000 2.501 142 N HA 0.379 5.120 4.740 0.001 0.000 0.245 142 N C -1.491 173.800 175.510 -0.366 0.000 0.974 142 N CA -0.196 52.750 53.050 -0.173 0.000 0.941 142 N CB 0.625 39.102 38.487 -0.016 0.000 1.122 142 N HN 0.312 nan 8.380 nan 0.000 0.507 143 F N 0.054 120.014 119.950 0.017 0.000 2.640 143 F HA 0.478 5.005 4.527 0.001 0.000 0.324 143 F C 0.644 176.339 175.800 -0.176 0.000 1.077 143 F CA -1.233 56.599 58.000 -0.280 0.000 0.965 143 F CB 1.397 40.111 39.000 -0.476 0.000 1.351 143 F HN -0.057 nan 8.300 nan 0.000 0.487 144 K N 0.778 121.097 120.400 -0.134 0.000 2.380 144 K HA 0.183 4.504 4.320 0.001 0.000 0.267 144 K C -1.444 175.313 176.600 0.262 0.000 0.990 144 K CA 0.116 56.419 56.287 0.027 0.000 0.946 144 K CB 0.388 32.777 32.500 -0.185 0.000 0.937 144 K HN 0.514 nan 8.250 nan 0.000 0.491 145 Y N -1.617 118.748 120.300 0.108 0.000 2.609 145 Y HA 0.629 5.179 4.550 0.001 0.000 0.342 145 Y C -0.727 175.256 175.900 0.138 0.000 1.058 145 Y CA -1.540 56.653 58.100 0.156 0.000 1.055 145 Y CB 0.773 39.349 38.460 0.193 0.000 1.292 145 Y HN 0.271 nan 8.280 nan 0.000 0.476 146 I N 2.352 123.048 120.570 0.210 0.000 2.378 146 I HA 0.463 4.633 4.170 0.001 0.000 0.291 146 I C -0.793 175.503 176.117 0.298 0.000 0.992 146 I CA -0.597 60.795 61.300 0.153 0.000 1.154 146 I CB 1.296 39.334 38.000 0.062 0.000 1.315 146 I HN 0.656 nan 8.210 nan 0.000 0.448 147 c N 4.445 123.255 118.600 0.351 0.000 2.358 147 c HA 0.538 5.108 4.570 0.001 0.000 0.354 147 c C -0.021 174.359 174.090 0.484 0.000 1.183 147 c CA -0.552 56.016 56.329 0.397 0.000 2.150 147 c CB 1.257 44.014 42.510 0.411 0.000 2.361 147 c HN 0.761 nan 8.230 nan 0.000 0.535 148 Q N 1.563 121.586 119.800 0.372 0.000 2.365 148 Q HA 0.744 5.085 4.340 0.001 0.000 0.269 148 Q C -1.436 174.611 176.000 0.078 0.000 1.061 148 Q CA -0.599 55.311 55.803 0.177 0.000 0.816 148 Q CB 1.074 29.837 28.738 0.041 0.000 1.325 148 Q HN 0.650 nan 8.270 nan 0.000 0.446 149 L N 2.458 123.599 121.223 -0.138 0.000 2.464 149 L HA 0.350 4.690 4.340 0.001 0.000 0.264 149 L C -1.948 174.833 176.870 -0.148 0.000 1.199 149 L CA -2.107 52.572 54.840 -0.268 0.000 0.818 149 L CB 0.260 41.995 42.059 -0.540 0.000 1.102 149 L HN 0.547 nan 8.230 nan 0.000 0.473 150 P HA -0.115 nan 4.420 nan 0.000 0.261 150 P C -0.760 176.499 177.300 -0.070 0.000 1.173 150 P CA -0.092 62.988 63.100 -0.034 0.000 0.760 150 P CB 0.226 31.903 31.700 -0.038 0.000 0.783 151 C N 5.691 124.973 119.300 -0.029 0.000 2.325 151 C HA 0.591 5.051 4.460 0.001 0.000 0.347 151 C C -0.026 174.950 174.990 -0.023 0.000 1.263 151 C CA 0.018 59.008 59.018 -0.047 0.000 1.806 151 C CB -1.514 26.208 27.740 -0.029 0.000 2.405 151 C HN 0.520 nan 8.230 nan 0.000 0.537 152 V N 5.984 125.871 119.914 -0.045 0.000 3.012 152 V HA 0.752 4.873 4.120 0.001 0.000 0.307 152 V C -1.021 175.042 176.094 -0.052 0.000 1.166 152 V CA -0.450 61.816 62.300 -0.057 0.000 0.974 152 V CB 1.835 33.575 31.823 -0.137 0.000 1.040 152 V HN 0.993 nan 8.190 nan 0.000 0.428 153 H N 1.344 120.296 119.070 -0.196 0.000 2.961 153 H HA 0.590 5.147 4.556 0.001 0.000 0.371 153 H C -2.022 173.195 175.328 -0.186 0.000 1.190 153 H CA -0.850 55.057 56.048 -0.234 0.000 1.138 153 H CB 1.375 31.063 29.762 -0.123 0.000 1.816 153 H HN 0.635 nan 8.280 nan 0.000 0.551 154 Y N 1.451 121.719 120.300 -0.053 0.000 2.411 154 Y HA 0.198 4.748 4.550 0.000 0.000 0.333 154 Y C 1.040 176.885 175.900 -0.093 0.000 1.186 154 Y CA 0.161 58.208 58.100 -0.090 0.000 1.381 154 Y CB 0.876 39.319 38.460 -0.028 0.000 1.273 154 Y HN 0.606 nan 8.280 nan 0.000 0.546 155 T N 2.217 116.811 114.554 0.066 0.000 2.770 155 T HA 0.465 4.815 4.350 0.001 0.000 0.297 155 T C 0.196 174.924 174.700 0.047 0.000 0.997 155 T CA -0.767 61.352 62.100 0.033 0.000 0.949 155 T CB 0.087 68.939 68.868 -0.027 0.000 0.941 155 T HN 0.583 nan 8.240 nan 0.000 0.457 156 L N 1.783 123.039 121.223 0.054 0.000 2.848 156 L HA 0.270 4.610 4.340 0.001 0.000 0.240 156 L C 0.833 177.711 176.870 0.014 0.000 1.232 156 L CA -0.675 54.177 54.840 0.021 0.000 1.031 156 L CB -0.722 41.349 42.059 0.019 0.000 1.338 156 L HN 0.648 nan 8.230 nan 0.000 0.509 157 E N 0.000 120.211 120.200 0.018 0.000 2.725 157 E HA 0.000 4.350 4.350 0.001 0.000 0.291 157 E CA 0.000 56.414 56.400 0.023 0.000 0.976 157 E CB 0.000 29.711 29.700 0.019 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440