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_A 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 0.000 176.822 176.870 -0.080 0.000 1.165 2 L CA 0.000 54.790 54.840 -0.084 0.000 0.813 2 L CB 0.000 42.028 42.059 -0.052 0.000 0.961 3 T N 1.278 115.780 114.554 -0.085 0.000 2.902 3 T HA 0.629 4.980 4.350 0.002 0.000 0.283 3 T C -0.164 174.503 174.700 -0.055 0.000 1.009 3 T CA -0.567 61.483 62.100 -0.083 0.000 1.051 3 T CB 1.436 70.243 68.868 -0.101 0.000 0.999 3 T HN 0.473 nan 8.240 nan 0.000 0.474 4 S N 1.596 117.260 115.700 -0.060 0.000 2.422 4 S HA 0.504 4.975 4.470 0.002 0.000 0.308 4 S C -0.419 174.143 174.600 -0.063 0.000 1.097 4 S CA -0.681 57.490 58.200 -0.048 0.000 1.099 4 S CB -0.031 63.141 63.200 -0.047 0.000 0.976 4 S HN 0.758 nan 8.310 nan 0.000 0.471 5 c N 4.310 122.888 118.600 -0.037 0.000 2.634 5 c HA 0.627 5.198 4.570 0.002 0.000 0.313 5 c C -2.151 171.919 174.090 -0.034 0.000 1.198 5 c CA -1.613 54.685 56.329 -0.052 0.000 1.605 5 c CB 1.053 43.582 42.510 0.031 0.000 2.196 5 c HN 0.617 nan 8.230 nan 0.000 0.486 6 P HA 0.136 nan 4.420 nan 0.000 0.269 6 P C -2.498 174.866 177.300 0.106 0.000 1.205 6 P CA -0.544 62.521 63.100 -0.058 0.000 0.780 6 P CB -0.419 31.148 31.700 -0.222 0.000 0.858 7 P HA 0.036 nan 4.420 nan 0.000 0.269 7 P C 0.699 178.141 177.300 0.237 0.000 1.209 7 P CA 0.195 63.379 63.100 0.140 0.000 0.776 7 P CB 0.402 32.155 31.700 0.089 0.000 0.876 8 L N -2.982 118.323 121.223 0.136 0.000 4.982 8 L HA -0.231 4.110 4.340 0.002 0.000 0.402 8 L C 0.272 177.096 176.870 -0.076 0.000 0.863 8 L CA 0.981 55.828 54.840 0.011 0.000 1.876 8 L CB -1.551 40.477 42.059 -0.051 0.000 1.554 8 L HN 0.410 nan 8.230 nan 0.000 0.603 9 W N -0.170 121.094 121.300 -0.061 0.000 2.367 9 W HA 0.669 5.330 4.660 0.001 0.000 0.369 9 W C 0.773 177.299 176.519 0.012 0.000 1.276 9 W CA 0.139 57.456 57.345 -0.047 0.000 1.415 9 W CB 0.785 30.199 29.460 -0.077 0.000 1.306 9 W HN -0.234 nan 8.180 nan 0.000 0.669 10 T N -0.354 114.401 114.554 0.334 0.000 2.932 10 T HA 0.636 4.987 4.350 0.002 0.000 0.318 10 T C -0.897 174.007 174.700 0.340 0.000 1.265 10 T CA -0.548 61.721 62.100 0.282 0.000 1.036 10 T CB 0.787 69.820 68.868 0.276 0.000 1.209 10 T HN 0.676 nan 8.240 nan 0.000 0.484 11 G N 2.339 111.267 108.800 0.214 0.000 2.513 11 G HA2 0.706 4.667 3.960 0.002 0.000 0.317 11 G HA3 0.706 4.667 3.960 0.002 0.000 0.317 11 G C -1.854 173.060 174.900 0.023 0.000 1.277 11 G CA -0.571 44.596 45.100 0.111 0.000 0.955 11 G HN 0.635 nan 8.290 nan 0.000 0.484 12 F N 1.648 121.480 119.950 -0.197 0.000 2.557 12 F HA 0.404 4.932 4.527 0.001 0.000 0.316 12 F C 0.718 176.428 175.800 -0.151 0.000 1.141 12 F CA -0.688 57.075 58.000 -0.396 0.000 0.922 12 F CB 1.557 39.936 39.000 -1.035 0.000 1.194 12 F HN 0.690 nan 8.300 nan 0.000 0.443 13 N N 4.406 122.723 118.700 -0.639 0.000 2.707 13 N HA -0.250 4.491 4.740 0.002 0.000 0.253 13 N C 0.877 176.286 175.510 -0.168 0.000 0.998 13 N CA 0.858 53.677 53.050 -0.385 0.000 0.751 13 N CB -0.789 37.536 38.487 -0.270 0.000 0.920 13 N HN 1.254 nan 8.380 nan 0.000 0.539 14 G N -0.989 107.718 108.800 -0.156 0.000 2.217 14 G HA2 -0.317 3.644 3.960 0.002 0.000 0.246 14 G HA3 -0.317 3.644 3.960 0.002 0.000 0.246 14 G C -0.016 174.804 174.900 -0.134 0.000 0.990 14 G CA 0.790 45.813 45.100 -0.128 0.000 0.627 14 G HN 0.459 nan 8.290 nan 0.000 0.522 15 K N -0.543 119.772 120.400 -0.141 0.000 2.208 15 K HA 0.705 5.026 4.320 0.002 0.000 0.247 15 K C -0.599 175.726 176.600 -0.458 0.000 0.953 15 K CA -0.649 55.460 56.287 -0.298 0.000 0.837 15 K CB 2.119 34.428 32.500 -0.319 0.000 1.131 15 K HN 0.114 nan 8.250 nan 0.000 0.431 16 c N 2.199 120.471 118.600 -0.547 0.000 2.298 16 c HA 0.543 5.114 4.570 0.002 0.000 0.323 16 c C -0.890 173.029 174.090 -0.284 0.000 1.284 16 c CA -0.817 55.314 56.329 -0.331 0.000 1.577 16 c CB -0.828 41.544 42.510 -0.231 0.000 2.249 16 c HN 0.629 nan 8.230 nan 0.000 0.497 17 F N 2.231 122.442 119.950 0.435 0.000 2.508 17 F HA 0.703 5.231 4.527 0.001 0.000 0.325 17 F C 0.372 176.257 175.800 0.140 0.000 1.090 17 F CA -0.742 57.483 58.000 0.376 0.000 0.945 17 F CB 1.214 40.376 39.000 0.270 0.000 1.156 17 F HN 0.387 nan 8.300 nan 0.000 0.463 18 R N 2.329 122.768 120.500 -0.101 0.000 2.628 18 R HA 0.595 4.936 4.340 0.002 0.000 0.288 18 R C -1.846 174.195 176.300 -0.432 0.000 0.980 18 R CA -1.064 54.640 56.100 -0.660 0.000 0.891 18 R CB 1.739 30.951 30.300 -1.814 0.000 1.188 18 R HN 0.700 nan 8.270 nan 0.000 0.450 19 L N 4.949 125.900 121.223 -0.453 0.000 2.315 19 L HA 0.412 4.753 4.340 0.002 0.000 0.283 19 L C -1.533 175.005 176.870 -0.553 0.000 1.089 19 L CA 0.479 55.086 54.840 -0.388 0.000 0.833 19 L CB 0.271 42.126 42.059 -0.340 0.000 1.170 19 L HN 0.500 nan 8.230 nan 0.000 0.442 20 F N 4.410 124.033 119.950 -0.545 0.000 2.404 20 F HA 0.334 4.862 4.527 0.001 0.000 0.339 20 F C 1.446 177.064 175.800 -0.303 0.000 1.105 20 F CA -0.198 57.513 58.000 -0.483 0.000 1.087 20 F CB 1.024 39.537 39.000 -0.812 0.000 1.143 20 F HN 0.563 nan 8.300 nan 0.000 0.491 21 H N 0.929 119.994 119.070 -0.009 0.000 2.551 21 H HA 0.011 4.568 4.556 0.002 0.000 0.266 21 H C 0.224 175.694 175.328 0.237 0.000 0.964 21 H CA 0.133 56.225 56.048 0.072 0.000 1.180 21 H CB 0.327 30.108 29.762 0.032 0.000 1.408 21 H HN 0.462 nan 8.280 nan 0.000 0.563 22 N N 1.358 120.302 118.700 0.408 0.000 2.426 22 N HA -0.058 4.683 4.740 0.002 0.000 0.257 22 N C -0.978 174.849 175.510 0.527 0.000 1.002 22 N CA -0.421 52.883 53.050 0.422 0.000 0.942 22 N CB 0.608 39.275 38.487 0.300 0.000 1.112 22 N HN 0.028 nan 8.380 nan 0.000 0.499 23 H N 1.973 121.182 119.070 0.232 0.000 3.107 23 H HA 0.192 4.749 4.556 0.002 0.000 0.301 23 H C -0.236 175.191 175.328 0.165 0.000 0.981 23 H CA 0.123 56.300 56.048 0.215 0.000 1.443 23 H CB 0.260 30.094 29.762 0.120 0.000 1.479 23 H HN 0.430 nan 8.280 nan 0.000 0.564 24 L N 2.677 124.056 121.223 0.259 0.000 2.350 24 L HA 0.288 4.629 4.340 0.002 0.000 0.260 24 L C 0.502 177.472 176.870 0.167 0.000 1.015 24 L CA -0.886 54.018 54.840 0.106 0.000 0.821 24 L CB 1.608 43.603 42.059 -0.108 0.000 1.370 24 L HN 0.863 nan 8.230 nan 0.000 0.416 25 N N -0.225 118.543 118.700 0.113 0.000 2.317 25 N HA 0.023 4.764 4.740 0.002 0.000 0.245 25 N C 0.878 176.437 175.510 0.081 0.000 1.294 25 N CA -0.414 52.755 53.050 0.197 0.000 0.924 25 N CB 0.723 39.282 38.487 0.119 0.000 1.186 25 N HN 0.497 nan 8.380 nan 0.000 0.495 26 F N 0.438 120.277 119.950 -0.185 0.000 2.069 26 F HA -0.211 4.316 4.527 0.001 0.000 0.298 26 F C 1.854 177.471 175.800 -0.306 0.000 1.113 26 F CA 1.825 59.466 58.000 -0.598 0.000 1.214 26 F CB -0.382 38.277 39.000 -0.570 0.000 0.978 26 F HN 0.623 nan 8.300 nan 0.000 0.474 27 D N -0.157 120.254 120.400 0.019 0.000 2.106 27 D HA -0.243 4.398 4.640 0.002 0.000 0.191 27 D C 1.814 178.004 176.300 -0.183 0.000 0.997 27 D CA 2.158 56.127 54.000 -0.051 0.000 0.834 27 D CB -0.360 40.462 40.800 0.038 0.000 0.956 27 D HN 0.435 nan 8.370 nan 0.000 0.448 28 N N -0.384 118.220 118.700 -0.159 0.000 2.309 28 N HA -0.070 4.671 4.740 0.002 0.000 0.182 28 N C 1.634 176.942 175.510 -0.337 0.000 1.018 28 N CA 0.707 53.645 53.050 -0.188 0.000 0.876 28 N CB 0.005 38.419 38.487 -0.121 0.000 0.972 28 N HN 0.111 nan 8.380 nan 0.000 0.434 29 A N 1.345 123.877 122.820 -0.480 0.000 1.902 29 A HA -0.210 4.110 4.320 0.002 0.000 0.217 29 A C 2.146 179.392 177.584 -0.563 0.000 1.181 29 A CA 1.577 53.128 52.037 -0.811 0.000 0.623 29 A CB -0.506 18.022 19.000 -0.787 0.000 0.818 29 A HN 0.267 nan 8.150 nan 0.000 0.443 30 E N 0.666 120.545 120.200 -0.536 0.000 2.077 30 E HA -0.199 4.152 4.350 0.002 0.000 0.193 30 E C 1.949 178.427 176.600 -0.204 0.000 0.989 30 E CA 1.711 57.904 56.400 -0.346 0.000 0.800 30 E CB -0.418 29.058 29.700 -0.374 0.000 0.746 30 E HN 0.601 nan 8.360 nan 0.000 0.452 31 N N -0.276 118.298 118.700 -0.209 0.000 2.104 31 N HA -0.188 4.553 4.740 0.002 0.000 0.190 31 N C 1.709 177.117 175.510 -0.169 0.000 1.024 31 N CA 1.530 54.485 53.050 -0.159 0.000 0.853 31 N CB -0.244 38.160 38.487 -0.138 0.000 1.008 31 N HN 0.306 nan 8.380 nan 0.000 0.424 32 A N 0.635 123.332 122.820 -0.205 0.000 1.917 32 A HA -0.182 4.139 4.320 0.002 0.000 0.219 32 A C 2.743 180.245 177.584 -0.136 0.000 1.182 32 A CA 1.481 53.407 52.037 -0.184 0.000 0.633 32 A CB -0.983 17.916 19.000 -0.169 0.000 0.819 32 A HN 0.544 nan 8.150 nan 0.000 0.448 33 c N -0.929 117.661 118.600 -0.017 0.000 2.440 33 c HA -0.022 4.549 4.570 0.002 0.000 0.278 33 c C 2.576 176.715 174.090 0.082 0.000 1.295 33 c CA 0.779 57.214 56.329 0.177 0.000 1.738 33 c CB -1.264 41.349 42.510 0.171 0.000 1.987 33 c HN 0.568 nan 8.230 nan 0.000 0.492 34 R N 0.830 121.275 120.500 -0.093 0.000 2.357 34 R HA -0.079 4.262 4.340 0.002 0.000 0.202 34 R C 1.851 178.056 176.300 -0.158 0.000 1.047 34 R CA 0.565 56.573 56.100 -0.154 0.000 1.034 34 R CB -0.195 30.008 30.300 -0.163 0.000 0.875 34 R HN 0.615 nan 8.270 nan 0.000 0.473 35 Q N -0.020 119.620 119.800 -0.266 0.000 2.245 35 Q HA 0.024 4.365 4.340 0.002 0.000 0.201 35 Q C 0.181 175.943 176.000 -0.396 0.000 0.955 35 Q CA 0.833 56.410 55.803 -0.376 0.000 0.870 35 Q CB 0.041 28.481 28.738 -0.497 0.000 0.945 35 Q HN 0.175 nan 8.270 nan 0.000 0.461 36 F N 0.084 120.036 119.950 0.003 0.000 2.389 36 F HA 0.523 5.051 4.527 0.002 0.000 0.337 36 F C 1.200 176.959 175.800 -0.067 0.000 1.112 36 F CA -0.077 57.920 58.000 -0.005 0.000 1.192 36 F CB 0.816 39.847 39.000 0.051 0.000 1.185 36 F HN -0.112 nan 8.300 nan 0.000 0.552 37 G N 1.542 110.400 108.800 0.097 0.000 2.749 37 G HA2 0.599 4.560 3.960 0.002 0.000 0.300 37 G HA3 0.599 4.560 3.960 0.002 0.000 0.300 37 G C -2.322 172.564 174.900 -0.023 0.000 1.352 37 G CA -0.756 44.350 45.100 0.009 0.000 0.789 37 G HN 0.598 nan 8.290 nan 0.000 0.509 38 L N 0.482 121.687 121.223 -0.030 0.000 2.406 38 L HA 0.765 5.106 4.340 0.002 0.000 0.272 38 L C -0.416 176.438 176.870 -0.028 0.000 0.980 38 L CA -0.657 54.157 54.840 -0.043 0.000 0.831 38 L CB 1.183 43.210 42.059 -0.053 0.000 1.253 38 L HN 0.900 nan 8.230 nan 0.000 0.406 39 A N 2.904 125.709 122.820 -0.025 0.000 2.354 39 A HA 0.733 5.054 4.320 0.002 0.000 0.321 39 A C -0.137 177.438 177.584 -0.015 0.000 1.125 39 A CA -0.373 51.654 52.037 -0.016 0.000 0.799 39 A CB 1.671 20.664 19.000 -0.012 0.000 1.293 39 A HN 0.781 nan 8.150 nan 0.000 0.452 40 S N -0.188 115.507 115.700 -0.009 0.000 2.576 40 S HA 0.145 4.616 4.470 0.002 0.000 0.276 40 S C 1.191 175.789 174.600 -0.004 0.000 1.339 40 S CA 0.029 58.226 58.200 -0.005 0.000 1.039 40 S CB 0.224 63.423 63.200 -0.002 0.000 0.902 40 S HN 0.801 nan 8.310 nan 0.000 0.516 41 C N 2.452 121.751 119.300 -0.001 0.000 2.401 41 C HA -0.121 4.340 4.460 0.002 0.000 0.276 41 C C 3.042 178.031 174.990 -0.001 0.000 1.233 41 C CA 1.232 60.250 59.018 -0.001 0.000 1.753 41 C CB -2.121 25.620 27.740 0.001 0.000 2.029 41 C HN 1.004 nan 8.230 nan 0.000 0.478 42 S N -0.043 115.657 115.700 -0.001 0.000 2.428 42 S HA -0.011 4.460 4.470 0.002 0.000 0.240 42 S C 1.822 176.421 174.600 -0.002 0.000 1.036 42 S CA 1.824 60.023 58.200 -0.001 0.000 1.009 42 S CB -0.548 62.652 63.200 -0.001 0.000 0.803 42 S HN 1.080 nan 8.310 nan 0.000 0.486 43 G N 0.693 109.492 108.800 -0.002 0.000 2.380 43 G HA2 -0.160 3.801 3.960 0.002 0.000 0.197 43 G HA3 -0.160 3.801 3.960 0.002 0.000 0.197 43 G C -0.704 174.193 174.900 -0.004 0.000 1.001 43 G CA -0.211 44.887 45.100 -0.003 0.000 0.668 43 G HN 0.556 nan 8.290 nan 0.000 0.483 44 D N 1.486 121.884 120.400 -0.004 0.000 2.390 44 D HA 0.452 5.093 4.640 0.002 0.000 0.249 44 D C 0.427 176.724 176.300 -0.006 0.000 1.144 44 D CA -0.057 53.941 54.000 -0.004 0.000 0.880 44 D CB 1.232 42.031 40.800 -0.003 0.000 1.182 44 D HN 0.516 nan 8.370 nan 0.000 0.451 45 E N 2.210 122.407 120.200 -0.006 0.000 2.366 45 E HA 0.025 4.376 4.350 0.002 0.000 0.266 45 E C -0.137 176.460 176.600 -0.005 0.000 1.015 45 E CA 0.030 56.425 56.400 -0.008 0.000 0.906 45 E CB 0.426 30.121 29.700 -0.009 0.000 0.979 45 E HN 0.561 nan 8.360 nan 0.000 0.443 46 L N 3.266 124.485 121.223 -0.007 0.000 2.500 46 L HA 0.493 4.833 4.340 0.002 0.000 0.219 46 L C 0.602 177.474 176.870 0.003 0.000 1.057 46 L CA 0.379 55.216 54.840 -0.004 0.000 0.854 46 L CB 0.223 42.275 42.059 -0.012 0.000 1.078 46 L HN 0.661 nan 8.230 nan 0.000 0.480 47 A N -1.170 121.652 122.820 0.003 0.000 2.540 47 A HA 0.676 4.996 4.320 0.002 0.000 0.291 47 A C -1.049 176.538 177.584 0.005 0.000 1.083 47 A CA -0.330 51.720 52.037 0.022 0.000 0.650 47 A CB 1.333 20.351 19.000 0.030 0.000 1.292 47 A HN -0.157 nan 8.150 nan 0.000 0.435 48 T N -0.117 114.442 114.554 0.009 0.000 2.907 48 T HA 0.650 5.001 4.350 0.002 0.000 0.292 48 T C 0.530 175.133 174.700 -0.161 0.000 1.043 48 T CA 0.298 62.339 62.100 -0.098 0.000 1.003 48 T CB 1.637 70.399 68.868 -0.177 0.000 1.084 48 T HN 1.510 nan 8.240 nan 0.000 0.483 49 G N 1.237 109.959 108.800 -0.131 0.000 2.667 49 G HA2 0.490 4.451 3.960 0.002 0.000 0.250 49 G HA3 0.490 4.451 3.960 0.002 0.000 0.250 49 G C -0.740 173.955 174.900 -0.341 0.000 1.212 49 G CA -0.052 45.017 45.100 -0.052 0.000 0.874 49 G HN 0.747 nan 8.290 nan 0.000 0.561 50 H N -1.175 117.984 119.070 0.147 0.000 2.960 50 H HA 0.224 4.781 4.556 0.002 0.000 0.323 50 H C -0.433 174.986 175.328 0.152 0.000 1.326 50 H CA -0.753 55.366 56.048 0.119 0.000 1.124 50 H CB 1.320 31.142 29.762 0.101 0.000 1.853 50 H HN 0.274 nan 8.280 nan 0.000 0.536 51 L N 1.339 122.708 121.223 0.242 0.000 2.514 51 L HA 0.123 4.464 4.340 0.002 0.000 0.280 51 L C 0.974 177.976 176.870 0.220 0.000 1.223 51 L CA -0.181 54.779 54.840 0.201 0.000 0.864 51 L CB 0.257 42.362 42.059 0.077 0.000 1.118 51 L HN 0.640 nan 8.230 nan 0.000 0.494 52 A N 3.042 125.990 122.820 0.214 0.000 2.531 52 A HA 0.318 4.639 4.320 0.002 0.000 0.236 52 A C 0.343 177.869 177.584 -0.098 0.000 1.062 52 A CA -0.014 52.132 52.037 0.182 0.000 0.760 52 A CB 0.003 19.105 19.000 0.171 0.000 0.995 52 A HN 0.749 nan 8.150 nan 0.000 0.501 53 S N 1.207 116.715 115.700 -0.320 0.000 2.621 53 S HA 0.820 5.291 4.470 0.002 0.000 0.302 53 S C -0.462 173.455 174.600 -1.139 0.000 1.093 53 S CA -0.689 56.736 58.200 -1.293 0.000 1.017 53 S CB 1.219 63.633 63.200 -1.310 0.000 1.077 53 S HN 0.551 nan 8.310 nan 0.000 0.517 54 I N 1.271 120.875 120.570 -1.610 0.000 2.498 54 I HA 0.360 4.531 4.170 0.002 0.000 0.290 54 I C -0.727 175.011 176.117 -0.632 0.000 1.032 54 I CA -0.642 60.258 61.300 -0.666 0.000 1.073 54 I CB 1.977 39.927 38.000 -0.084 0.000 1.251 54 I HN 0.851 nan 8.210 nan 0.000 0.426 55 H N 2.862 121.916 119.070 -0.026 0.000 2.767 55 H HA 0.327 4.883 4.556 0.001 0.000 0.260 55 H C -0.266 175.047 175.328 -0.026 0.000 1.172 55 H CA -0.198 55.900 56.048 0.082 0.000 1.048 55 H CB 0.705 30.509 29.762 0.069 0.000 1.697 55 H HN 0.617 nan 8.280 nan 0.000 0.606 56 S N -1.343 114.147 115.700 -0.350 0.000 2.633 56 S HA 0.480 4.951 4.470 0.002 0.000 0.271 56 S C 0.905 175.091 174.600 -0.690 0.000 1.112 56 S CA -0.429 57.549 58.200 -0.370 0.000 0.828 56 S CB 0.686 63.876 63.200 -0.017 0.000 1.086 56 S HN 0.084 nan 8.310 nan 0.000 0.461 57 A N 1.094 123.751 122.820 -0.271 0.000 1.917 57 A HA -0.103 4.218 4.320 0.002 0.000 0.219 57 A C 1.782 179.301 177.584 -0.108 0.000 1.182 57 A CA 2.491 54.477 52.037 -0.086 0.000 0.633 57 A CB -1.332 17.742 19.000 0.124 0.000 0.819 57 A HN 0.903 nan 8.150 nan 0.000 0.448 58 E N -0.318 119.859 120.200 -0.037 0.000 2.028 58 E HA -0.073 4.278 4.350 0.002 0.000 0.191 58 E C 2.385 178.913 176.600 -0.121 0.000 0.988 58 E CA 1.264 57.687 56.400 0.038 0.000 0.799 58 E CB -0.459 29.381 29.700 0.234 0.000 0.755 58 E HN 0.487 nan 8.360 nan 0.000 0.447 59 S N 0.465 116.126 115.700 -0.065 0.000 2.377 59 S HA -0.311 4.160 4.470 0.002 0.000 0.224 59 S C 2.030 176.463 174.600 -0.278 0.000 1.042 59 S CA 1.837 59.941 58.200 -0.161 0.000 1.086 59 S CB -0.453 62.733 63.200 -0.025 0.000 0.995 59 S HN 0.274 nan 8.310 nan 0.000 0.428 60 Q N 1.385 121.021 119.800 -0.274 0.000 2.173 60 Q HA -0.125 4.216 4.340 0.002 0.000 0.208 60 Q C 1.847 177.691 176.000 -0.261 0.000 0.989 60 Q CA 2.164 57.838 55.803 -0.215 0.000 0.872 60 Q CB -0.672 27.954 28.738 -0.188 0.000 0.909 60 Q HN 0.504 nan 8.270 nan 0.000 0.420 61 A N -0.760 121.917 122.820 -0.239 0.000 1.968 61 A HA -0.028 4.292 4.320 0.002 0.000 0.217 61 A C 1.918 179.342 177.584 -0.268 0.000 1.169 61 A CA 1.002 52.902 52.037 -0.228 0.000 0.638 61 A CB -0.799 18.124 19.000 -0.129 0.000 0.812 61 A HN 0.611 nan 8.150 nan 0.000 0.446 62 F N 0.637 120.280 119.950 -0.511 0.000 2.053 62 F HA -0.069 4.459 4.527 0.001 0.000 0.292 62 F C 1.860 177.381 175.800 -0.465 0.000 1.125 62 F CA 1.631 59.272 58.000 -0.598 0.000 1.193 62 F CB -0.312 37.968 39.000 -1.201 0.000 0.996 62 F HN 0.101 nan 8.300 nan 0.000 0.470 63 L N 0.278 120.983 121.223 -0.863 0.000 2.081 63 L HA -0.273 4.068 4.340 0.002 0.000 0.212 63 L C 2.361 178.881 176.870 -0.583 0.000 1.080 63 L CA 1.825 56.157 54.840 -0.847 0.000 0.754 63 L CB -1.375 40.335 42.059 -0.582 0.000 0.893 63 L HN 0.308 nan 8.230 nan 0.000 0.433 64 T N -0.893 113.395 114.554 -0.444 0.000 2.652 64 T HA -0.262 4.089 4.350 0.002 0.000 0.267 64 T C 1.826 176.314 174.700 -0.354 0.000 1.039 64 T CA 1.629 63.514 62.100 -0.359 0.000 1.153 64 T CB -0.162 68.491 68.868 -0.358 0.000 0.863 64 T HN 0.372 nan 8.240 nan 0.000 0.428 65 E N 0.386 120.362 120.200 -0.374 0.000 2.110 65 E HA -0.077 4.274 4.350 0.002 0.000 0.193 65 E C 2.240 178.628 176.600 -0.354 0.000 0.988 65 E CA 0.527 56.745 56.400 -0.303 0.000 0.804 65 E CB -0.201 29.371 29.700 -0.213 0.000 0.745 65 E HN 0.366 nan 8.360 nan 0.000 0.458 66 L N 0.410 121.285 121.223 -0.578 0.000 1.990 66 L HA -0.251 4.090 4.340 0.002 0.000 0.213 66 L C 2.371 179.040 176.870 -0.335 0.000 1.072 66 L CA 1.467 56.000 54.840 -0.512 0.000 0.755 66 L CB -0.325 41.308 42.059 -0.710 0.000 0.889 66 L HN 0.130 nan 8.230 nan 0.000 0.432 67 V N -0.253 119.462 119.914 -0.332 0.000 2.244 67 V HA -0.303 3.818 4.120 0.002 0.000 0.244 67 V C 2.458 178.435 176.094 -0.194 0.000 1.042 67 V CA 1.906 64.055 62.300 -0.253 0.000 1.006 67 V CB -0.525 31.152 31.823 -0.243 0.000 0.641 67 V HN 0.412 nan 8.190 nan 0.000 0.446 68 K N 0.174 120.461 120.400 -0.188 0.000 2.103 68 K HA -0.189 4.131 4.320 0.002 0.000 0.207 68 K C 2.191 178.725 176.600 -0.111 0.000 1.048 68 K CA 2.034 58.238 56.287 -0.138 0.000 0.930 68 K CB -0.350 32.068 32.500 -0.136 0.000 0.716 68 K HN 0.742 nan 8.250 nan 0.000 0.444 69 T N -2.821 111.660 114.554 -0.123 0.000 3.054 69 T HA 0.062 4.413 4.350 0.002 0.000 0.259 69 T C 1.948 176.605 174.700 -0.072 0.000 1.092 69 T CA 0.729 62.778 62.100 -0.086 0.000 1.121 69 T CB 0.179 69.001 68.868 -0.076 0.000 0.912 69 T HN -0.104 nan 8.240 nan 0.000 0.489 70 S N 0.894 116.537 115.700 -0.095 0.000 2.447 70 S HA 0.200 4.671 4.470 0.002 0.000 0.233 70 S C 0.628 175.216 174.600 -0.020 0.000 1.006 70 S CA 0.526 58.690 58.200 -0.060 0.000 0.957 70 S CB -0.147 62.990 63.200 -0.104 0.000 0.773 70 S HN 0.296 nan 8.310 nan 0.000 0.507 71 L N 0.613 121.807 121.223 -0.048 0.000 3.313 71 L HA 0.331 4.672 4.340 0.002 0.000 0.320 71 L C -2.090 174.766 176.870 -0.024 0.000 1.304 71 L CA -1.200 53.623 54.840 -0.029 0.000 0.920 71 L CB 0.949 42.961 42.059 -0.077 0.000 1.357 71 L HN -0.039 nan 8.230 nan 0.000 0.602 72 P HA -0.076 nan 4.420 nan 0.000 0.225 72 P C 0.707 178.002 177.300 -0.009 0.000 1.148 72 P CA 0.995 64.081 63.100 -0.023 0.000 0.779 72 P CB 0.445 32.133 31.700 -0.021 0.000 0.780 73 D N -1.144 119.258 120.400 0.003 0.000 2.349 73 D HA 0.071 4.712 4.640 0.002 0.000 0.224 73 D C 1.450 177.761 176.300 0.018 0.000 1.029 73 D CA 0.502 54.508 54.000 0.011 0.000 0.879 73 D CB -0.146 40.664 40.800 0.017 0.000 0.906 73 D HN 0.211 nan 8.370 nan 0.000 0.528 74 L N 0.015 121.247 121.223 0.015 0.000 2.693 74 L HA 0.164 4.505 4.340 0.002 0.000 0.235 74 L C 0.008 176.889 176.870 0.018 0.000 1.127 74 L CA -0.166 54.689 54.840 0.026 0.000 0.914 74 L CB 0.872 42.949 42.059 0.030 0.000 1.193 74 L HN -0.130 nan 8.230 nan 0.000 0.502 75 I N 1.851 122.424 120.570 0.004 0.000 2.363 75 I HA 0.063 4.234 4.170 0.002 0.000 0.292 75 I C 1.037 177.162 176.117 0.014 0.000 1.075 75 I CA 0.438 61.736 61.300 -0.002 0.000 1.333 75 I CB 0.532 38.520 38.000 -0.020 0.000 1.415 75 I HN 0.111 nan 8.210 nan 0.000 0.502 76 T N 1.754 116.326 114.554 0.030 0.000 2.897 76 T HA 0.500 4.851 4.350 0.002 0.000 0.278 76 T C 1.275 175.999 174.700 0.039 0.000 0.981 76 T CA -0.288 61.838 62.100 0.042 0.000 0.973 76 T CB 1.649 70.558 68.868 0.068 0.000 1.092 76 T HN 0.619 nan 8.240 nan 0.000 0.543 77 G N -0.791 108.034 108.800 0.042 0.000 2.598 77 G HA2 0.337 4.298 3.960 0.002 0.000 0.215 77 G HA3 0.337 4.298 3.960 0.002 0.000 0.215 77 G C 0.763 175.700 174.900 0.061 0.000 1.131 77 G CA 0.290 45.415 45.100 0.042 0.000 0.785 77 G HN 1.007 nan 8.290 nan 0.000 0.539 78 G N -0.365 108.486 108.800 0.086 0.000 3.286 78 G HA2 0.320 4.281 3.960 0.002 0.000 0.173 78 G HA3 0.320 4.281 3.960 0.002 0.000 0.173 78 G C 0.761 175.736 174.900 0.125 0.000 1.704 78 G CA -0.149 45.029 45.100 0.130 0.000 1.041 78 G HN 0.245 nan 8.290 nan 0.000 0.561 79 W N 0.851 122.218 121.300 0.112 0.000 2.588 79 W HA 0.551 5.212 4.660 0.002 0.000 0.277 79 W C 1.796 178.345 176.519 0.050 0.000 1.221 79 W CA 0.347 57.765 57.345 0.121 0.000 1.355 79 W CB -0.475 29.057 29.460 0.120 0.000 1.083 79 W HN 0.397 nan 8.180 nan 0.000 0.581 80 A N 3.526 126.503 122.820 0.263 0.000 2.511 80 A HA 0.230 4.551 4.320 0.002 0.000 0.242 80 A C -2.182 175.444 177.584 0.070 0.000 1.069 80 A CA -0.742 51.379 52.037 0.141 0.000 0.763 80 A CB -0.624 18.460 19.000 0.140 0.000 1.001 80 A HN -0.103 nan 8.150 nan 0.000 0.498 81 P HA 0.308 nan 4.420 nan 0.000 0.286 81 P C -1.118 176.124 177.300 -0.097 0.000 1.261 81 P CA -0.401 62.691 63.100 -0.013 0.000 0.821 81 P CB 1.004 32.680 31.700 -0.039 0.000 1.013 82 Q N 0.758 120.419 119.800 -0.232 0.000 2.290 82 Q HA 0.483 4.824 4.340 0.002 0.000 0.259 82 Q C -0.769 174.854 176.000 -0.627 0.000 0.941 82 Q CA -0.788 54.704 55.803 -0.518 0.000 0.912 82 Q CB 1.569 29.726 28.738 -0.968 0.000 1.244 82 Q HN 0.216 nan 8.270 nan 0.000 0.441 83 V N 3.233 122.909 119.914 -0.397 0.000 2.448 83 V HA 0.242 4.363 4.120 0.002 0.000 0.295 83 V C -0.758 175.264 176.094 -0.119 0.000 1.025 83 V CA -0.987 61.163 62.300 -0.250 0.000 0.859 83 V CB 0.598 32.322 31.823 -0.165 0.000 0.988 83 V HN 0.660 nan 8.190 nan 0.000 0.431 84 Y N 5.236 125.563 120.300 0.046 0.000 2.610 84 Y HA 0.294 4.845 4.550 0.001 0.000 0.332 84 Y C 0.744 176.704 175.900 0.100 0.000 1.201 84 Y CA -0.028 58.157 58.100 0.142 0.000 1.465 84 Y CB 0.397 39.009 38.460 0.255 0.000 1.283 84 Y HN 0.607 nan 8.280 nan 0.000 0.563 85 I N -1.191 119.554 120.570 0.291 0.000 3.436 85 I HA 0.710 4.880 4.170 0.002 0.000 0.296 85 I C 1.086 177.395 176.117 0.320 0.000 1.143 85 I CA -1.175 60.236 61.300 0.186 0.000 1.009 85 I CB 1.671 39.675 38.000 0.008 0.000 1.301 85 I HN 0.548 nan 8.210 nan 0.000 0.503 86 G N 1.418 110.446 108.800 0.381 0.000 3.262 86 G HA2 0.154 4.115 3.960 0.002 0.000 0.228 86 G HA3 0.154 4.115 3.960 0.002 0.000 0.228 86 G C 0.355 175.597 174.900 0.569 0.000 1.197 86 G CA -0.180 45.209 45.100 0.482 0.000 0.819 86 G HN 0.494 nan 8.290 nan 0.000 0.531 87 M N 1.257 121.018 119.600 0.268 0.000 2.217 87 M HA 0.412 4.893 4.480 0.002 0.000 0.352 87 M C -0.246 175.966 176.300 -0.146 0.000 1.376 87 M CA -0.275 54.853 55.300 -0.287 0.000 1.107 87 M CB 0.263 32.464 32.600 -0.665 0.000 1.723 87 M HN -0.080 nan 8.290 nan 0.000 0.461 88 K N 3.680 123.975 120.400 -0.175 0.000 2.270 88 K HA 0.714 5.035 4.320 0.002 0.000 0.255 88 K C -1.512 175.011 176.600 -0.129 0.000 0.936 88 K CA -0.900 55.267 56.287 -0.199 0.000 0.809 88 K CB 2.145 34.564 32.500 -0.134 0.000 1.131 88 K HN 0.503 nan 8.250 nan 0.000 0.427 89 V N 2.641 122.481 119.914 -0.124 0.000 2.350 89 V HA 0.350 4.471 4.120 0.002 0.000 0.285 89 V C 0.578 176.601 176.094 -0.117 0.000 1.014 89 V CA -0.604 61.639 62.300 -0.096 0.000 0.831 89 V CB 1.208 32.969 31.823 -0.103 0.000 1.000 89 V HN 1.015 nan 8.190 nan 0.000 0.433 90 G N 3.229 111.974 108.800 -0.092 0.000 2.735 90 G HA2 0.252 4.213 3.960 0.002 0.000 0.192 90 G HA3 0.252 4.213 3.960 0.002 0.000 0.192 90 G C 1.198 176.048 174.900 -0.083 0.000 1.547 90 G CA 0.598 45.650 45.100 -0.081 0.000 1.080 90 G HN 0.604 nan 8.290 nan 0.000 0.569 91 S N -0.726 114.935 115.700 -0.064 0.000 2.349 91 S HA -0.057 4.414 4.470 0.002 0.000 0.216 91 S C 1.684 176.243 174.600 -0.068 0.000 1.033 91 S CA 1.439 59.602 58.200 -0.061 0.000 1.021 91 S CB -0.775 62.398 63.200 -0.044 0.000 0.968 91 S HN 0.759 nan 8.310 nan 0.000 0.426 92 T N 1.693 116.211 114.554 -0.059 0.000 2.898 92 T HA 0.112 4.463 4.350 0.002 0.000 0.301 92 T C 0.871 175.519 174.700 -0.086 0.000 1.049 92 T CA -0.407 61.654 62.100 -0.065 0.000 1.095 92 T CB 0.194 69.033 68.868 -0.048 0.000 0.976 92 T HN 0.092 nan 8.240 nan 0.000 0.539 93 N N 1.607 120.242 118.700 -0.108 0.000 2.585 93 N HA -0.056 4.685 4.740 0.002 0.000 0.188 93 N C 1.649 177.082 175.510 -0.128 0.000 1.102 93 N CA 1.107 54.066 53.050 -0.151 0.000 0.920 93 N CB -0.149 38.226 38.487 -0.187 0.000 0.963 93 N HN 0.715 nan 8.380 nan 0.000 0.447 94 S N -1.148 114.503 115.700 -0.081 0.000 2.556 94 S HA 0.118 4.589 4.470 0.002 0.000 0.216 94 S C -0.029 174.555 174.600 -0.027 0.000 0.970 94 S CA -0.401 57.771 58.200 -0.047 0.000 0.912 94 S CB 0.209 63.389 63.200 -0.034 0.000 0.790 94 S HN 0.016 nan 8.310 nan 0.000 0.504 95 D N 3.000 123.376 120.400 -0.041 0.000 2.741 95 D HA 0.165 4.806 4.640 0.002 0.000 0.233 95 D C -0.413 175.864 176.300 -0.037 0.000 1.160 95 D CA 0.067 54.048 54.000 -0.031 0.000 1.003 95 D CB 0.167 40.946 40.800 -0.034 0.000 1.064 95 D HN 0.552 nan 8.370 nan 0.000 0.503 96 Q N 0.928 120.713 119.800 -0.025 0.000 2.296 96 Q HA 0.320 4.661 4.340 0.002 0.000 0.257 96 Q C 0.475 176.417 176.000 -0.097 0.000 0.942 96 Q CA -0.256 55.515 55.803 -0.054 0.000 0.939 96 Q CB 1.409 30.152 28.738 0.008 0.000 1.198 96 Q HN 0.275 nan 8.270 nan 0.000 0.429 97 T N -1.370 113.108 114.554 -0.126 0.000 2.930 97 T HA 0.617 4.968 4.350 0.002 0.000 0.290 97 T C -0.876 173.740 174.700 -0.140 0.000 1.052 97 T CA -0.792 61.260 62.100 -0.079 0.000 1.017 97 T CB 1.066 69.946 68.868 0.019 0.000 1.137 97 T HN 0.515 nan 8.240 nan 0.000 0.511 98 W N 0.596 121.941 121.300 0.074 0.000 2.516 98 W HA 0.412 5.073 4.660 0.001 0.000 0.343 98 W C 1.718 178.265 176.519 0.048 0.000 1.094 98 W CA -0.628 56.752 57.345 0.059 0.000 1.250 98 W CB 1.810 31.312 29.460 0.070 0.000 1.308 98 W HN 0.961 nan 8.180 nan 0.000 0.588 99 T N -2.997 111.770 114.554 0.355 0.000 2.951 99 T HA -0.203 4.148 4.350 0.002 0.000 0.268 99 T C 1.065 175.715 174.700 -0.083 0.000 1.073 99 T CA 1.505 63.720 62.100 0.192 0.000 1.134 99 T CB -0.217 68.801 68.868 0.250 0.000 0.884 99 T HN 0.514 nan 8.240 nan 0.000 0.479 100 D N 1.475 121.754 120.400 -0.202 0.000 2.347 100 D HA 0.149 4.790 4.640 0.002 0.000 0.215 100 D C 1.759 177.919 176.300 -0.233 0.000 0.976 100 D CA 0.765 54.382 54.000 -0.637 0.000 0.884 100 D CB -0.902 39.700 40.800 -0.330 0.000 0.915 100 D HN 0.601 nan 8.370 nan 0.000 0.526 101 G N 0.201 108.997 108.800 -0.006 0.000 2.176 101 G HA2 -0.306 3.655 3.960 0.002 0.000 0.253 101 G HA3 -0.306 3.655 3.960 0.002 0.000 0.253 101 G C 0.487 175.464 174.900 0.128 0.000 0.979 101 G CA 0.612 45.754 45.100 0.070 0.000 0.641 101 G HN 0.862 nan 8.290 nan 0.000 0.530 102 S N -0.037 115.759 115.700 0.161 0.000 2.598 102 S HA 0.599 5.070 4.470 0.002 0.000 0.256 102 S C 0.637 175.464 174.600 0.379 0.000 1.350 102 S CA 0.718 59.033 58.200 0.191 0.000 0.984 102 S CB 1.328 64.605 63.200 0.129 0.000 0.930 102 S HN 1.916 nan 8.310 nan 0.000 0.577 103 S N -0.289 115.617 115.700 0.344 0.000 2.509 103 S HA 0.480 4.951 4.470 0.002 0.000 0.297 103 S C -0.348 174.613 174.600 0.602 0.000 1.118 103 S CA -1.032 57.405 58.200 0.396 0.000 1.074 103 S CB 1.116 64.445 63.200 0.214 0.000 1.038 103 S HN 0.736 nan 8.310 nan 0.000 0.498 104 V N 3.474 123.677 119.914 0.481 0.000 2.304 104 V HA 0.073 4.194 4.120 0.002 0.000 0.239 104 V C 0.368 176.720 176.094 0.431 0.000 1.201 104 V CA 0.101 62.687 62.300 0.476 0.000 1.254 104 V CB -1.517 30.392 31.823 0.144 0.000 1.335 104 V HN 0.988 nan 8.190 nan 0.000 0.491 105 D N 1.412 122.138 120.400 0.544 0.000 2.398 105 D HA 0.052 4.693 4.640 0.002 0.000 0.210 105 D C -0.013 176.548 176.300 0.436 0.000 1.094 105 D CA -0.147 54.089 54.000 0.393 0.000 0.839 105 D CB 0.160 41.154 40.800 0.323 0.000 0.963 105 D HN 0.504 nan 8.370 nan 0.000 0.506 106 Y N 0.788 121.321 120.300 0.388 0.000 2.406 106 Y HA 0.350 4.900 4.550 0.001 0.000 0.340 106 Y C -1.606 174.471 175.900 0.294 0.000 0.975 106 Y CA -1.199 57.083 58.100 0.303 0.000 1.056 106 Y CB 1.893 40.549 38.460 0.327 0.000 1.210 106 Y HN -0.225 nan 8.280 nan 0.000 0.448 107 D N 3.997 123.940 120.400 -0.762 0.000 2.427 107 D HA 0.308 4.949 4.640 0.002 0.000 0.226 107 D C -0.045 175.441 176.300 -1.358 0.000 1.076 107 D CA -0.170 53.443 54.000 -0.645 0.000 0.849 107 D CB 1.482 42.127 40.800 -0.257 0.000 1.052 107 D HN 0.930 nan 8.370 nan 0.000 0.515 108 G N 3.202 110.899 108.800 -1.838 0.000 3.735 108 G HA2 0.073 4.034 3.960 0.002 0.000 0.283 108 G HA3 0.073 4.034 3.960 0.002 0.000 0.283 108 G C 0.025 174.069 174.900 -1.427 0.000 1.007 108 G CA -0.571 43.486 45.100 -1.739 0.000 0.821 108 G HN 0.393 nan 8.290 nan 0.000 0.505 109 W N 0.812 121.696 121.300 -0.694 0.000 2.231 109 W HA 0.347 5.008 4.660 0.001 0.000 0.341 109 W C 0.618 177.013 176.519 -0.206 0.000 1.298 109 W CA -0.688 56.566 57.345 -0.150 0.000 1.266 109 W CB 0.603 30.060 29.460 -0.004 0.000 1.172 109 W HN -0.199 nan 8.180 nan 0.000 0.568 110 V N 3.339 123.407 119.914 0.257 0.000 2.655 110 V HA -0.093 4.028 4.120 0.002 0.000 0.300 110 V C 0.881 177.033 176.094 0.097 0.000 1.044 110 V CA -0.468 61.881 62.300 0.083 0.000 1.095 110 V CB 0.747 32.659 31.823 0.149 0.000 0.952 110 V HN 0.596 nan 8.190 nan 0.000 0.485 111 S N 3.731 119.405 115.700 -0.044 0.000 3.298 111 S HA 0.152 4.623 4.470 0.002 0.000 0.389 111 S C 1.372 176.016 174.600 0.074 0.000 1.186 111 S CA 1.090 59.279 58.200 -0.018 0.000 1.034 111 S CB -0.828 62.332 63.200 -0.067 0.000 0.735 111 S HN 1.958 nan 8.310 nan 0.000 0.510 112 G N 3.936 112.763 108.800 0.045 0.000 2.213 112 G HA2 -0.161 3.800 3.960 0.002 0.000 0.236 112 G HA3 -0.161 3.800 3.960 0.002 0.000 0.236 112 G C -0.200 174.714 174.900 0.022 0.000 0.991 112 G CA 0.172 45.305 45.100 0.055 0.000 0.629 112 G HN 0.668 nan 8.290 nan 0.000 0.517 113 E N 1.374 121.598 120.200 0.039 0.000 2.212 113 E HA 0.518 4.869 4.350 0.002 0.000 0.270 113 E C -2.352 173.929 176.600 -0.532 0.000 0.956 113 E CA -1.784 54.586 56.400 -0.050 0.000 0.825 113 E CB 2.190 32.095 29.700 0.342 0.000 1.167 113 E HN 0.208 nan 8.360 nan 0.000 0.400 114 P HA 0.154 nan 4.420 nan 0.000 0.275 114 P C 0.160 177.255 177.300 -0.341 0.000 1.266 114 P CA -0.056 62.626 63.100 -0.698 0.000 0.793 114 P CB 0.550 31.730 31.700 -0.865 0.000 1.074 115 N N -2.373 116.192 118.700 -0.226 0.000 1.893 115 N HA -0.021 4.720 4.740 0.002 0.000 0.222 115 N C -0.956 174.481 175.510 -0.121 0.000 1.463 115 N CA -0.103 52.862 53.050 -0.142 0.000 0.739 115 N CB -1.654 36.784 38.487 -0.083 0.000 1.051 115 N HN 0.182 nan 8.380 nan 0.000 0.601 116 N N 0.042 118.641 118.700 -0.167 0.000 2.416 116 N HA 0.377 5.118 4.740 0.002 0.000 0.267 116 N C 0.320 175.620 175.510 -0.351 0.000 1.294 116 N CA -0.130 52.778 53.050 -0.237 0.000 0.891 116 N CB 1.295 39.619 38.487 -0.272 0.000 1.238 116 N HN 0.393 nan 8.380 nan 0.000 0.508 117 G N 1.188 109.841 108.800 -0.244 0.000 2.651 117 G HA2 0.288 4.249 3.960 0.002 0.000 0.260 117 G HA3 0.288 4.249 3.960 0.002 0.000 0.260 117 G C -1.877 172.914 174.900 -0.182 0.000 1.216 117 G CA -0.685 44.283 45.100 -0.220 0.000 0.913 117 G HN 0.000 nan 8.290 nan 0.000 0.535 118 P HA 0.107 nan 4.420 nan 0.000 0.272 118 P C -0.411 176.790 177.300 -0.165 0.000 1.240 118 P CA -0.343 62.677 63.100 -0.134 0.000 0.791 118 P CB 0.434 32.080 31.700 -0.091 0.000 0.978 119 N N -1.971 116.639 118.700 -0.150 0.000 2.735 119 N HA -0.125 4.616 4.740 0.002 0.000 0.248 119 N C 0.102 175.483 175.510 -0.215 0.000 1.083 119 N CA 1.076 54.029 53.050 -0.162 0.000 0.703 119 N CB -2.128 36.290 38.487 -0.116 0.000 1.005 119 N HN 0.635 nan 8.380 nan 0.000 0.550 120 S N -0.349 115.210 115.700 -0.236 0.000 2.686 120 S HA 0.724 5.194 4.470 0.002 0.000 0.270 120 S C 0.476 174.951 174.600 -0.208 0.000 1.194 120 S CA -0.673 57.390 58.200 -0.227 0.000 0.990 120 S CB 2.217 65.286 63.200 -0.218 0.000 1.029 120 S HN 0.241 nan 8.310 nan 0.000 0.560 121 R N -0.683 119.748 120.500 -0.116 0.000 2.740 121 R HA 0.609 4.950 4.340 0.002 0.000 0.273 121 R C -0.196 176.198 176.300 0.158 0.000 0.998 121 R CA -0.670 55.312 56.100 -0.196 0.000 0.900 121 R CB 1.674 31.596 30.300 -0.630 0.000 1.223 121 R HN 0.856 nan 8.270 nan 0.000 0.466 122 G N -0.140 108.752 108.800 0.153 0.000 2.437 122 G HA2 0.677 4.638 3.960 0.002 0.000 0.319 122 G HA3 0.677 4.638 3.960 0.002 0.000 0.319 122 G C -1.106 173.900 174.900 0.177 0.000 1.158 122 G CA -0.381 44.804 45.100 0.142 0.000 0.899 122 G HN 0.623 nan 8.290 nan 0.000 0.502 123 A N 0.879 123.767 122.820 0.112 0.000 2.520 123 A HA 0.635 4.956 4.320 0.002 0.000 0.298 123 A C -0.455 177.158 177.584 0.048 0.000 1.051 123 A CA -0.669 51.389 52.037 0.035 0.000 0.690 123 A CB 1.045 19.958 19.000 -0.144 0.000 1.281 123 A HN 0.686 nan 8.150 nan 0.000 0.402 124 I N 1.607 122.178 120.570 0.000 0.000 2.618 124 I HA 0.275 4.446 4.170 0.002 0.000 0.284 124 I C 0.857 176.978 176.117 0.006 0.000 1.146 124 I CA 0.622 61.960 61.300 0.062 0.000 1.425 124 I CB 1.250 39.230 38.000 -0.033 0.000 1.383 124 I HN 0.720 nan 8.210 nan 0.000 0.562 125 A N 5.754 128.623 122.820 0.082 0.000 2.328 125 A HA 0.656 4.977 4.320 0.002 0.000 0.318 125 A C 0.626 178.213 177.584 0.006 0.000 1.347 125 A CA -0.435 51.655 52.037 0.088 0.000 0.842 125 A CB 1.002 20.189 19.000 0.311 0.000 1.148 125 A HN 0.866 nan 8.150 nan 0.000 0.499 126 A N 2.417 125.213 122.820 -0.040 0.000 2.251 126 A HA 0.457 4.778 4.320 0.002 0.000 0.209 126 A C 1.312 178.859 177.584 -0.062 0.000 1.187 126 A CA 0.687 52.674 52.037 -0.083 0.000 0.823 126 A CB -0.460 18.475 19.000 -0.107 0.000 0.846 126 A HN 1.245 nan 8.150 nan 0.000 0.486 127 G N -0.613 108.176 108.800 -0.018 0.000 2.690 127 G HA2 0.219 4.180 3.960 0.002 0.000 0.239 127 G HA3 0.219 4.180 3.960 0.002 0.000 0.239 127 G C 0.094 174.970 174.900 -0.040 0.000 1.233 127 G CA -0.063 45.035 45.100 -0.003 0.000 0.847 127 G HN 0.253 nan 8.290 nan 0.000 0.588 128 D N -0.556 119.837 120.400 -0.013 0.000 2.351 128 D HA -0.114 4.527 4.640 0.002 0.000 0.216 128 D C 1.415 177.700 176.300 -0.025 0.000 0.968 128 D CA 0.867 54.854 54.000 -0.022 0.000 0.899 128 D CB 0.120 40.921 40.800 0.001 0.000 0.907 128 D HN 0.482 nan 8.370 nan 0.000 0.514 129 Y N 1.799 121.984 120.300 -0.192 0.000 2.201 129 Y HA -0.126 4.425 4.550 0.002 0.000 0.292 129 Y C 2.330 178.013 175.900 -0.363 0.000 1.119 129 Y CA 1.539 59.469 58.100 -0.283 0.000 1.127 129 Y CB -0.206 38.005 38.460 -0.415 0.000 1.019 129 Y HN -0.084 nan 8.280 nan 0.000 0.514 130 S N 1.067 116.443 115.700 -0.541 0.000 2.562 130 S HA -0.013 4.458 4.470 0.002 0.000 0.221 130 S C 0.897 175.387 174.600 -0.183 0.000 0.975 130 S CA 0.303 58.188 58.200 -0.525 0.000 0.918 130 S CB -0.581 62.303 63.200 -0.527 0.000 0.772 130 S HN 0.562 nan 8.310 nan 0.000 0.531 131 R N 0.507 120.904 120.500 -0.172 0.000 3.610 131 R HA -0.216 4.125 4.340 0.002 0.000 0.274 131 R C 1.075 177.204 176.300 -0.286 0.000 1.123 131 R CA 0.571 56.585 56.100 -0.144 0.000 0.747 131 R CB -2.884 27.377 30.300 -0.066 0.000 1.149 131 R HN 1.044 nan 8.270 nan 0.000 0.471 132 G N -1.031 107.613 108.800 -0.260 0.000 2.279 132 G HA2 -0.323 3.638 3.960 0.002 0.000 0.223 132 G HA3 -0.323 3.638 3.960 0.002 0.000 0.223 132 G C 0.328 175.056 174.900 -0.286 0.000 1.015 132 G CA 0.085 44.979 45.100 -0.344 0.000 0.621 132 G HN 0.302 nan 8.290 nan 0.000 0.506 133 F N 0.845 120.750 119.950 -0.075 0.000 2.435 133 F HA 0.560 5.088 4.527 0.002 0.000 0.316 133 F C 1.103 176.960 175.800 0.096 0.000 1.220 133 F CA -0.590 57.339 58.000 -0.119 0.000 1.241 133 F CB 0.320 39.189 39.000 -0.218 0.000 1.234 133 F HN 0.064 nan 8.300 nan 0.000 0.569 134 W N 0.708 122.144 121.300 0.228 0.000 2.237 134 W HA 0.605 5.267 4.660 0.002 0.000 0.335 134 W C -0.209 176.558 176.519 0.414 0.000 1.230 134 W CA -1.680 55.735 57.345 0.117 0.000 1.253 134 W CB -0.155 29.091 29.460 -0.358 0.000 1.129 134 W HN 0.440 nan 8.180 nan 0.000 0.590 135 A N 2.353 125.569 122.820 0.661 0.000 2.401 135 A HA 0.553 4.874 4.320 0.002 0.000 0.310 135 A C -0.818 177.122 177.584 0.592 0.000 1.075 135 A CA -0.687 51.751 52.037 0.668 0.000 0.746 135 A CB 1.240 20.577 19.000 0.562 0.000 1.277 135 A HN 0.557 nan 8.150 nan 0.000 0.425 136 D N 0.795 121.499 120.400 0.505 0.000 2.168 136 D HA 0.537 5.178 4.640 0.002 0.000 0.246 136 D C 0.055 176.467 176.300 0.188 0.000 1.050 136 D CA -0.216 53.992 54.000 0.346 0.000 0.857 136 D CB 1.539 42.441 40.800 0.171 0.000 1.169 136 D HN 0.970 nan 8.370 nan 0.000 0.453 137 V N -0.977 119.066 119.914 0.216 0.000 3.156 137 V HA 0.604 4.725 4.120 0.002 0.000 0.310 137 V C -1.355 174.908 176.094 0.282 0.000 1.234 137 V CA -1.068 61.417 62.300 0.308 0.000 1.065 137 V CB 1.183 33.266 31.823 0.434 0.000 1.088 137 V HN 0.464 nan 8.190 nan 0.000 0.451 138 Y N 0.995 121.382 120.300 0.145 0.000 2.320 138 Y HA 0.503 5.054 4.550 0.002 0.000 0.324 138 Y C 2.083 178.064 175.900 0.136 0.000 1.190 138 Y CA 0.221 58.376 58.100 0.091 0.000 1.215 138 Y CB 1.799 40.288 38.460 0.047 0.000 1.221 138 Y HN 0.926 nan 8.280 nan 0.000 0.486 139 S N 0.983 116.806 115.700 0.204 0.000 2.407 139 S HA -0.251 4.220 4.470 0.002 0.000 0.235 139 S C 1.170 175.903 174.600 0.222 0.000 1.036 139 S CA 1.844 60.132 58.200 0.146 0.000 1.013 139 S CB -0.423 62.793 63.200 0.027 0.000 0.820 139 S HN 0.858 nan 8.310 nan 0.000 0.476 140 N N 0.994 119.811 118.700 0.196 0.000 2.280 140 N HA 0.069 4.809 4.740 0.002 0.000 0.192 140 N C -0.238 175.324 175.510 0.086 0.000 1.109 140 N CA -0.197 52.930 53.050 0.129 0.000 0.855 140 N CB -1.176 37.358 38.487 0.079 0.000 0.974 140 N HN 0.512 nan 8.380 nan 0.000 0.482 141 N N 0.909 119.671 118.700 0.104 0.000 2.353 141 N HA -0.031 4.710 4.740 0.002 0.000 0.248 141 N C -0.901 174.498 175.510 -0.186 0.000 1.240 141 N CA 0.292 53.265 53.050 -0.129 0.000 0.862 141 N CB 0.194 38.574 38.487 -0.178 0.000 1.086 141 N HN 0.193 nan 8.380 nan 0.000 0.453 142 N N 1.889 120.361 118.700 -0.381 0.000 2.469 142 N HA 0.394 5.135 4.740 0.002 0.000 0.253 142 N C -1.449 173.838 175.510 -0.372 0.000 0.970 142 N CA -0.115 52.831 53.050 -0.174 0.000 0.940 142 N CB 0.595 39.070 38.487 -0.020 0.000 1.128 142 N HN 0.314 nan 8.380 nan 0.000 0.503 143 F N -0.040 119.908 119.950 -0.003 0.000 2.650 143 F HA 0.467 4.995 4.527 0.002 0.000 0.320 143 F C 0.631 176.301 175.800 -0.217 0.000 1.091 143 F CA -1.249 56.552 58.000 -0.332 0.000 0.962 143 F CB 1.408 40.091 39.000 -0.529 0.000 1.363 143 F HN -0.054 nan 8.300 nan 0.000 0.482 144 K N 0.732 121.019 120.400 -0.187 0.000 2.336 144 K HA 0.201 4.522 4.320 0.002 0.000 0.262 144 K C -1.462 175.288 176.600 0.251 0.000 0.992 144 K CA 0.113 56.413 56.287 0.023 0.000 0.927 144 K CB 0.424 32.811 32.500 -0.189 0.000 0.956 144 K HN 0.527 nan 8.250 nan 0.000 0.495 145 Y N -1.787 118.570 120.300 0.096 0.000 2.615 145 Y HA 0.614 5.165 4.550 0.001 0.000 0.341 145 Y C -0.834 175.150 175.900 0.140 0.000 1.089 145 Y CA -1.508 56.686 58.100 0.155 0.000 1.049 145 Y CB 0.804 39.389 38.460 0.210 0.000 1.296 145 Y HN 0.276 nan 8.280 nan 0.000 0.470 146 I N 2.468 123.149 120.570 0.185 0.000 2.406 146 I HA 0.469 4.640 4.170 0.002 0.000 0.290 146 I C -0.815 175.468 176.117 0.276 0.000 0.999 146 I CA -0.583 60.791 61.300 0.124 0.000 1.124 146 I CB 1.272 39.292 38.000 0.033 0.000 1.289 146 I HN 0.667 nan 8.210 nan 0.000 0.441 147 c N 4.418 123.223 118.600 0.341 0.000 2.358 147 c HA 0.562 5.133 4.570 0.002 0.000 0.354 147 c C -0.041 174.366 174.090 0.530 0.000 1.183 147 c CA -0.570 56.015 56.329 0.426 0.000 2.150 147 c CB 1.319 44.122 42.510 0.487 0.000 2.361 147 c HN 0.761 nan 8.230 nan 0.000 0.535 148 Q N 1.340 121.403 119.800 0.438 0.000 2.353 148 Q HA 0.752 5.093 4.340 0.002 0.000 0.268 148 Q C -1.430 174.657 176.000 0.146 0.000 1.045 148 Q CA -0.592 55.369 55.803 0.263 0.000 0.811 148 Q CB 1.038 29.861 28.738 0.142 0.000 1.305 148 Q HN 0.640 nan 8.270 nan 0.000 0.447 149 L N 2.428 123.598 121.223 -0.089 0.000 2.464 149 L HA 0.351 4.692 4.340 0.002 0.000 0.264 149 L C -1.940 174.860 176.870 -0.117 0.000 1.199 149 L CA -2.107 52.591 54.840 -0.237 0.000 0.818 149 L CB 0.173 41.912 42.059 -0.533 0.000 1.102 149 L HN 0.548 nan 8.230 nan 0.000 0.473 150 P HA -0.106 nan 4.420 nan 0.000 0.261 150 P C -0.757 176.509 177.300 -0.057 0.000 1.173 150 P CA -0.135 62.956 63.100 -0.014 0.000 0.760 150 P CB 0.249 31.937 31.700 -0.020 0.000 0.783 151 C N 5.044 124.333 119.300 -0.019 0.000 2.347 151 C HA 0.592 5.053 4.460 0.002 0.000 0.353 151 C C -0.135 174.844 174.990 -0.020 0.000 1.273 151 C CA 0.034 59.030 59.018 -0.037 0.000 1.861 151 C CB -0.973 26.760 27.740 -0.012 0.000 2.420 151 C HN 0.389 nan 8.230 nan 0.000 0.542 152 V N 7.002 126.891 119.914 -0.041 0.000 2.969 152 V HA 0.608 4.729 4.120 0.002 0.000 0.304 152 V C -1.024 175.026 176.094 -0.074 0.000 1.192 152 V CA -0.405 61.852 62.300 -0.071 0.000 0.962 152 V CB 2.269 34.016 31.823 -0.128 0.000 1.045 152 V HN 0.965 nan 8.190 nan 0.000 0.428 153 H N 2.950 121.905 119.070 -0.192 0.000 2.980 153 H HA 0.553 5.110 4.556 0.002 0.000 0.367 153 H C -1.842 173.361 175.328 -0.207 0.000 1.206 153 H CA -0.792 55.117 56.048 -0.231 0.000 1.126 153 H CB 1.238 30.930 29.762 -0.118 0.000 1.838 153 H HN 0.413 nan 8.280 nan 0.000 0.552 154 Y N 1.334 121.617 120.300 -0.028 0.000 2.411 154 Y HA 0.213 4.764 4.550 0.001 0.000 0.333 154 Y C 1.009 176.879 175.900 -0.049 0.000 1.186 154 Y CA 0.104 58.163 58.100 -0.068 0.000 1.381 154 Y CB 0.957 39.408 38.460 -0.015 0.000 1.273 154 Y HN 0.611 nan 8.280 nan 0.000 0.546 155 T N 2.060 116.676 114.554 0.103 0.000 2.770 155 T HA 0.501 4.851 4.350 0.002 0.000 0.297 155 T C 0.051 174.791 174.700 0.066 0.000 0.997 155 T CA -0.805 61.334 62.100 0.066 0.000 0.949 155 T CB 0.152 69.018 68.868 -0.003 0.000 0.941 155 T HN 0.574 nan 8.240 nan 0.000 0.457 156 L N 1.746 123.009 121.223 0.066 0.000 2.984 156 L HA 0.296 4.637 4.340 0.002 0.000 0.246 156 L C 0.667 177.549 176.870 0.019 0.000 1.268 156 L CA -0.802 54.054 54.840 0.026 0.000 1.054 156 L CB -0.755 41.316 42.059 0.019 0.000 1.393 156 L HN 0.623 nan 8.230 nan 0.000 0.532 157 E N 0.000 120.214 120.200 0.024 0.000 2.725 157 E HA 0.000 4.351 4.350 0.002 0.000 0.291 157 E CA 0.000 56.416 56.400 0.027 0.000 0.976 157 E CB 0.000 29.715 29.700 0.025 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440