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 3bx8_1_G DATA FIRST_RESID 4 DATA SEQUENCE TSDLIPAPPL SKVPLQQXFQ DNQFHGKWYV VGLAGNRILR DDQHPMNMYA DATA SEQUENCE TIYELKEDKS YNVTSVISSH XKcEYTIATF VPGSQPGEFT LGXXXXXXXX DATA SEQUENCE XSYLVRVVST DYNQYAVVFF KLAEXXXEFF AITIYGRTKE LASELKENFI DATA SEQUENCE RFSKSLGLPE NHIVFPVPID QcIDG 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.708 174.700 0.013 0.000 1.109 4 T CA 0.000 62.106 62.100 0.011 0.000 1.349 4 T CB 0.000 68.874 68.868 0.010 0.000 0.612 5 S N -0.479 115.231 115.700 0.016 0.000 2.638 5 S HA 0.594 5.064 4.470 0.000 0.000 0.302 5 S C -0.135 174.478 174.600 0.021 0.000 1.096 5 S CA -0.441 57.771 58.200 0.020 0.000 0.953 5 S CB 1.743 64.956 63.200 0.023 0.000 1.107 5 S HN 0.112 nan 8.310 nan 0.000 0.503 6 D N 1.272 121.688 120.400 0.026 0.000 2.340 6 D HA 0.124 4.764 4.640 0.000 0.000 0.220 6 D C 0.380 176.695 176.300 0.025 0.000 1.039 6 D CA 0.027 54.044 54.000 0.027 0.000 0.866 6 D CB -0.218 40.604 40.800 0.037 0.000 0.913 6 D HN 0.396 nan 8.370 nan 0.000 0.523 7 L N 1.750 122.991 121.223 0.030 0.000 2.640 7 L HA -0.070 4.270 4.340 0.000 0.000 0.280 7 L C 0.030 176.915 176.870 0.026 0.000 1.229 7 L CA 0.348 55.205 54.840 0.028 0.000 0.919 7 L CB -0.013 42.073 42.059 0.045 0.000 1.168 7 L HN -0.057 nan 8.230 nan 0.000 0.496 8 I N 8.532 129.104 120.570 0.003 0.000 2.517 8 I HA 0.144 4.314 4.170 0.000 0.000 0.285 8 I C -1.654 174.562 176.117 0.166 0.000 1.106 8 I CA -1.544 59.787 61.300 0.053 0.000 1.402 8 I CB 0.209 38.218 38.000 0.016 0.000 1.399 8 I HN 0.598 nan 8.210 nan 0.000 0.535 9 P HA 0.097 nan 4.420 nan 0.000 0.271 9 P C -0.515 176.769 177.300 -0.028 0.000 1.218 9 P CA -0.414 62.719 63.100 0.055 0.000 0.780 9 P CB 0.823 32.521 31.700 -0.003 0.000 0.901 10 A N 5.263 128.022 122.820 -0.101 0.000 2.546 10 A HA 0.272 4.592 4.320 0.000 0.000 0.243 10 A C -1.629 175.668 177.584 -0.478 0.000 1.063 10 A CA -0.860 50.883 52.037 -0.491 0.000 0.757 10 A CB -1.238 17.630 19.000 -0.220 0.000 0.991 10 A HN 0.460 nan 8.150 nan 0.000 0.503 11 P HA 0.221 nan 4.420 nan 0.000 0.275 11 P C -2.701 174.411 177.300 -0.313 0.000 1.227 11 P CA -1.201 61.644 63.100 -0.424 0.000 0.781 11 P CB 0.282 31.699 31.700 -0.471 0.000 0.906 12 P HA 0.032 nan 4.420 nan 0.000 0.268 12 P C 1.048 178.205 177.300 -0.239 0.000 1.204 12 P CA -0.239 62.748 63.100 -0.189 0.000 0.768 12 P CB 0.654 32.270 31.700 -0.141 0.000 0.842 13 L N 2.808 123.892 121.223 -0.232 0.000 2.197 13 L HA -0.231 4.109 4.340 0.000 0.000 0.215 13 L C 2.505 179.230 176.870 -0.242 0.000 1.095 13 L CA 1.986 56.652 54.840 -0.291 0.000 0.764 13 L CB -1.717 40.219 42.059 -0.205 0.000 0.897 13 L HN 0.376 nan 8.230 nan 0.000 0.436 14 S N -0.858 114.737 115.700 -0.175 0.000 2.440 14 S HA -0.207 4.264 4.470 0.000 0.000 0.240 14 S C 1.784 176.306 174.600 -0.130 0.000 1.014 14 S CA 1.206 59.326 58.200 -0.133 0.000 0.980 14 S CB -0.260 62.877 63.200 -0.106 0.000 0.775 14 S HN 0.554 nan 8.310 nan 0.000 0.499 15 K N 0.443 120.743 120.400 -0.166 0.000 2.323 15 K HA 0.216 4.536 4.320 0.000 0.000 0.197 15 K C 0.396 176.944 176.600 -0.088 0.000 1.043 15 K CA 0.132 56.341 56.287 -0.130 0.000 0.997 15 K CB 0.248 32.648 32.500 -0.168 0.000 0.807 15 K HN 0.209 nan 8.250 nan 0.000 0.497 16 V N 3.744 123.536 119.914 -0.203 0.000 2.385 16 V HA 0.204 4.324 4.120 0.000 0.000 0.269 16 V C -2.448 173.564 176.094 -0.137 0.000 1.043 16 V CA -2.406 59.808 62.300 -0.144 0.000 0.906 16 V CB 0.974 32.432 31.823 -0.609 0.000 0.995 16 V HN 0.002 nan 8.190 nan 0.000 0.467 17 P HA 0.300 nan 4.420 nan 0.000 0.280 17 P C -1.322 175.883 177.300 -0.160 0.000 1.278 17 P CA -0.361 62.655 63.100 -0.140 0.000 0.787 17 P CB 0.405 31.993 31.700 -0.186 0.000 1.163 18 L N -0.265 120.875 121.223 -0.139 0.000 2.505 18 L HA 0.353 4.693 4.340 0.000 0.000 0.266 18 L C -1.053 175.760 176.870 -0.096 0.000 0.954 18 L CA -0.959 53.799 54.840 -0.138 0.000 0.852 18 L CB 1.633 43.613 42.059 -0.131 0.000 1.282 18 L HN 0.134 nan 8.230 nan 0.000 0.403 19 Q N 3.175 122.920 119.800 -0.092 0.000 2.262 19 Q HA 0.096 4.436 4.340 0.000 0.000 0.298 19 Q C -0.111 175.922 176.000 0.054 0.000 1.083 19 Q CA 0.918 56.716 55.803 -0.008 0.000 0.962 19 Q CB 0.398 29.168 28.738 0.053 0.000 1.104 19 Q HN 0.706 nan 8.270 nan 0.000 0.376 23 Q N 5.653 125.142 119.800 -0.519 0.000 2.509 23 Q HA 0.165 4.505 4.340 0.000 0.000 0.236 23 Q C 0.373 175.969 176.000 -0.673 0.000 1.073 23 Q CA -0.487 55.003 55.803 -0.522 0.000 0.867 23 Q CB 1.039 29.464 28.738 -0.523 0.000 1.181 23 Q HN 0.711 nan 8.270 nan 0.000 0.526 24 D N 2.203 122.329 120.400 -0.457 0.000 2.221 24 D HA -0.247 4.393 4.640 0.000 0.000 0.204 24 D C 0.777 177.206 176.300 0.214 0.000 0.982 24 D CA 1.202 55.257 54.000 0.092 0.000 0.857 24 D CB -0.048 40.989 40.800 0.394 0.000 0.934 24 D HN 0.532 nan 8.370 nan 0.000 0.475 25 N N 0.058 118.796 118.700 0.063 0.000 2.449 25 N HA -0.114 4.626 4.740 0.000 0.000 0.191 25 N C 1.247 176.844 175.510 0.145 0.000 1.161 25 N CA 0.216 53.368 53.050 0.169 0.000 0.863 25 N CB 0.224 38.741 38.487 0.049 0.000 0.980 25 N HN 0.410 nan 8.380 nan 0.000 0.458 26 Q N -1.038 118.683 119.800 -0.132 0.000 2.089 26 Q HA 0.146 4.487 4.340 0.000 0.000 0.227 26 Q C 0.343 176.167 176.000 -0.293 0.000 0.774 26 Q CA -0.362 55.193 55.803 -0.415 0.000 0.960 26 Q CB 0.298 28.620 28.738 -0.694 0.000 1.179 26 Q HN 0.253 nan 8.270 nan 0.000 0.460 27 F N 1.379 121.281 119.950 -0.080 0.000 2.619 27 F HA 0.117 4.645 4.527 0.000 0.000 0.293 27 F C 0.904 176.834 175.800 0.217 0.000 1.119 27 F CA 0.071 58.268 58.000 0.328 0.000 1.445 27 F CB 0.125 39.411 39.000 0.476 0.000 1.119 27 F HN 0.183 nan 8.300 nan 0.000 0.573 28 H N 0.023 119.332 119.070 0.398 0.000 2.942 28 H HA 0.422 4.979 4.556 0.000 0.000 0.384 28 H C 0.719 176.032 175.328 -0.024 0.000 1.438 28 H CA -0.342 55.906 56.048 0.333 0.000 1.453 28 H CB -0.515 29.476 29.762 0.382 0.000 1.451 28 H HN 0.447 nan 8.280 nan 0.000 0.604 29 G N -0.831 108.110 108.800 0.234 0.000 2.422 29 G HA2 -0.088 3.872 3.960 0.000 0.000 0.607 29 G HA3 -0.088 3.872 3.960 0.000 0.000 0.607 29 G C -1.093 173.671 174.900 -0.226 0.000 1.270 29 G CA -0.426 44.646 45.100 -0.047 0.000 0.992 29 G HN 0.881 nan 8.290 nan 0.000 0.499 30 K N -0.550 119.626 120.400 -0.373 0.000 2.201 30 K HA 0.588 4.908 4.320 0.000 0.000 0.278 30 K C -1.126 175.101 176.600 -0.621 0.000 1.027 30 K CA -0.745 55.303 56.287 -0.399 0.000 0.909 30 K CB 0.809 33.098 32.500 -0.351 0.000 1.062 30 K HN 0.483 nan 8.250 nan 0.000 0.465 31 W N 3.096 124.124 121.300 -0.454 0.000 2.819 31 W HA 0.327 4.987 4.660 0.001 0.000 0.337 31 W C -1.044 175.215 176.519 -0.433 0.000 1.077 31 W CA -0.785 56.293 57.345 -0.446 0.000 1.226 31 W CB 1.209 30.205 29.460 -0.772 0.000 1.419 31 W HN 0.440 nan 8.180 nan 0.000 0.502 32 Y N 1.441 121.876 120.300 0.225 0.000 2.334 32 Y HA 0.425 4.975 4.550 0.000 0.000 0.328 32 Y C 0.361 176.364 175.900 0.173 0.000 1.130 32 Y CA -0.970 57.200 58.100 0.117 0.000 1.163 32 Y CB 1.113 39.624 38.460 0.084 0.000 1.207 32 Y HN -0.029 nan 8.280 nan 0.000 0.471 33 V N 5.263 125.238 119.914 0.102 0.000 2.352 33 V HA 0.003 4.123 4.120 0.000 0.000 0.253 33 V C 0.580 176.681 176.094 0.011 0.000 1.083 33 V CA 0.045 62.313 62.300 -0.053 0.000 0.993 33 V CB -0.059 31.436 31.823 -0.547 0.000 1.111 33 V HN 0.836 nan 8.190 nan 0.000 0.490 34 V N 3.872 123.815 119.914 0.047 0.000 2.649 34 V HA 0.256 4.377 4.120 0.000 0.000 0.248 34 V C 1.239 177.360 176.094 0.045 0.000 1.054 34 V CA 1.376 63.733 62.300 0.095 0.000 1.073 34 V CB -0.069 31.838 31.823 0.139 0.000 0.699 34 V HN 0.829 nan 8.190 nan 0.000 0.463 35 G N -0.403 108.253 108.800 -0.239 0.000 2.682 35 G HA2 0.645 4.605 3.960 0.000 0.000 0.300 35 G HA3 0.645 4.605 3.960 0.000 0.000 0.300 35 G C -1.820 172.845 174.900 -0.391 0.000 1.391 35 G CA -0.289 44.491 45.100 -0.533 0.000 0.990 35 G HN 0.030 nan 8.290 nan 0.000 0.501 36 L N 1.290 122.422 121.223 -0.152 0.000 2.470 36 L HA 0.793 5.133 4.340 0.000 0.000 0.268 36 L C -0.632 176.305 176.870 0.112 0.000 0.964 36 L CA -0.831 54.036 54.840 0.045 0.000 0.839 36 L CB 1.860 43.938 42.059 0.032 0.000 1.276 36 L HN 0.805 nan 8.230 nan 0.000 0.403 37 A N 3.013 125.949 122.820 0.192 0.000 2.435 37 A HA 0.999 5.319 4.320 0.000 0.000 0.304 37 A C -0.554 177.016 177.584 -0.023 0.000 1.064 37 A CA 0.021 52.083 52.037 0.041 0.000 0.727 37 A CB 2.059 21.013 19.000 -0.077 0.000 1.284 37 A HN 0.909 nan 8.150 nan 0.000 0.415 38 G N 0.259 108.986 108.800 -0.123 0.000 2.466 38 G HA2 0.413 4.373 3.960 0.000 0.000 0.291 38 G HA3 0.413 4.373 3.960 0.000 0.000 0.291 38 G C -0.061 174.620 174.900 -0.365 0.000 1.460 38 G CA 0.035 44.933 45.100 -0.338 0.000 0.791 38 G HN 1.036 nan 8.290 nan 0.000 0.505 39 N N -0.532 117.784 118.700 -0.640 0.000 2.512 39 N HA -0.052 4.689 4.740 0.000 0.000 0.183 39 N C 1.290 176.748 175.510 -0.087 0.000 1.073 39 N CA 0.632 53.440 53.050 -0.405 0.000 0.911 39 N CB 0.152 38.457 38.487 -0.303 0.000 0.964 39 N HN 0.344 nan 8.380 nan 0.000 0.447 40 R N -0.197 120.279 120.500 -0.039 0.000 2.397 40 R HA 0.281 4.622 4.340 0.000 0.000 0.241 40 R C -0.054 176.246 176.300 -0.000 0.000 0.914 40 R CA -0.344 55.751 56.100 -0.008 0.000 1.071 40 R CB 0.501 30.746 30.300 -0.092 0.000 1.116 40 R HN 0.191 nan 8.270 nan 0.000 0.524 41 I N 2.199 122.792 120.570 0.039 0.000 2.371 41 I HA 0.222 4.392 4.170 0.000 0.000 0.290 41 I C 0.117 176.216 176.117 -0.029 0.000 1.028 41 I CA -0.464 60.839 61.300 0.006 0.000 1.345 41 I CB 0.723 38.724 38.000 0.002 0.000 1.407 41 I HN -0.133 nan 8.210 nan 0.000 0.501 42 L N 6.300 127.459 121.223 -0.106 0.000 2.404 42 L HA 0.417 4.757 4.340 0.000 0.000 0.272 42 L C 0.150 176.947 176.870 -0.122 0.000 0.980 42 L CA -0.888 53.829 54.840 -0.205 0.000 0.836 42 L CB 1.946 43.897 42.059 -0.181 0.000 1.238 42 L HN 0.547 nan 8.230 nan 0.000 0.408 43 R N 2.179 122.610 120.500 -0.115 0.000 2.489 43 R HA 0.174 4.514 4.340 0.000 0.000 0.287 43 R C -0.804 175.483 176.300 -0.021 0.000 1.053 43 R CA 0.335 56.412 56.100 -0.037 0.000 1.036 43 R CB 0.486 30.781 30.300 -0.008 0.000 0.966 43 R HN 0.479 nan 8.270 nan 0.000 0.432 44 D N 3.112 123.524 120.400 0.021 0.000 2.336 44 D HA 0.130 4.770 4.640 0.000 0.000 0.248 44 D C -0.650 175.708 176.300 0.097 0.000 1.326 44 D CA -0.507 53.528 54.000 0.058 0.000 0.973 44 D CB 1.026 41.861 40.800 0.057 0.000 1.255 44 D HN 0.574 nan 8.370 nan 0.000 0.558 45 D N 1.815 122.257 120.400 0.070 0.000 2.351 45 D HA -0.105 4.536 4.640 0.000 0.000 0.216 45 D C 1.274 177.593 176.300 0.032 0.000 0.968 45 D CA 0.749 54.782 54.000 0.054 0.000 0.899 45 D CB 0.350 41.173 40.800 0.039 0.000 0.907 45 D HN 0.560 nan 8.370 nan 0.000 0.514 46 Q N -0.650 119.185 119.800 0.059 0.000 2.425 46 Q HA -0.013 4.327 4.340 0.000 0.000 0.204 46 Q C -0.217 175.557 176.000 -0.376 0.000 0.933 46 Q CA 0.479 56.233 55.803 -0.082 0.000 0.939 46 Q CB 0.335 29.068 28.738 -0.008 0.000 1.044 46 Q HN 0.365 nan 8.270 nan 0.000 0.513 47 H N -0.625 118.443 119.070 -0.002 0.000 2.600 47 H HA 0.190 4.746 4.556 0.000 0.000 0.224 47 H C -2.433 172.894 175.328 -0.002 0.000 1.413 47 H CA -1.789 54.256 56.048 -0.006 0.000 1.401 47 H CB 0.220 29.975 29.762 -0.012 0.000 1.772 47 H HN 0.089 nan 8.280 nan 0.000 0.528 48 P HA -0.024 nan 4.420 nan 0.000 0.269 48 P C 0.074 177.410 177.300 0.061 0.000 1.209 48 P CA -0.291 62.847 63.100 0.065 0.000 0.776 48 P CB 1.290 33.018 31.700 0.047 0.000 0.876 49 M N 2.865 122.505 119.600 0.066 0.000 2.216 49 M HA 0.156 4.636 4.480 0.000 0.000 0.356 49 M C 0.070 176.416 176.300 0.077 0.000 1.205 49 M CA -0.411 54.924 55.300 0.059 0.000 1.122 49 M CB 0.374 33.012 32.600 0.064 0.000 1.571 49 M HN 0.234 nan 8.290 nan 0.000 0.464 50 N N 4.815 123.554 118.700 0.064 0.000 2.525 50 N HA 0.179 4.919 4.740 0.000 0.000 0.271 50 N C -0.453 175.153 175.510 0.160 0.000 1.194 50 N CA -0.045 53.055 53.050 0.082 0.000 0.964 50 N CB 1.132 39.647 38.487 0.047 0.000 1.126 50 N HN 0.781 nan 8.380 nan 0.000 0.452 51 M N 2.686 122.380 119.600 0.158 0.000 2.248 51 M HA 0.089 4.569 4.480 0.000 0.000 0.337 51 M C -1.013 175.456 176.300 0.282 0.000 1.121 51 M CA 0.013 55.434 55.300 0.203 0.000 1.155 51 M CB 0.257 32.942 32.600 0.142 0.000 1.514 51 M HN 0.578 nan 8.290 nan 0.000 0.452 52 Y N 2.226 122.594 120.300 0.114 0.000 2.665 52 Y HA 0.911 5.461 4.550 0.000 0.000 0.336 52 Y C -1.469 174.489 175.900 0.096 0.000 1.085 52 Y CA -1.383 56.759 58.100 0.071 0.000 1.096 52 Y CB 0.774 39.238 38.460 0.006 0.000 1.301 52 Y HN 0.733 nan 8.280 nan 0.000 0.493 53 A N 0.397 123.241 122.820 0.041 0.000 2.423 53 A HA 0.870 5.190 4.320 0.000 0.000 0.304 53 A C -1.161 176.353 177.584 -0.117 0.000 1.104 53 A CA -0.803 51.124 52.037 -0.184 0.000 0.757 53 A CB 1.435 20.208 19.000 -0.379 0.000 1.313 53 A HN 0.790 nan 8.150 nan 0.000 0.423 54 T N 1.479 115.927 114.554 -0.177 0.000 2.881 54 T HA 0.562 4.912 4.350 0.000 0.000 0.290 54 T C -0.732 173.842 174.700 -0.209 0.000 1.000 54 T CA -0.012 61.986 62.100 -0.169 0.000 0.978 54 T CB 0.726 69.540 68.868 -0.090 0.000 0.997 54 T HN 0.453 nan 8.240 nan 0.000 0.443 55 I N 3.007 123.422 120.570 -0.259 0.000 2.378 55 I HA 0.390 4.560 4.170 0.000 0.000 0.291 55 I C -1.085 174.882 176.117 -0.250 0.000 0.992 55 I CA -0.970 60.227 61.300 -0.172 0.000 1.154 55 I CB 1.339 39.269 38.000 -0.118 0.000 1.315 55 I HN 0.623 nan 8.210 nan 0.000 0.448 56 Y N 4.599 124.848 120.300 -0.085 0.000 2.417 56 Y HA 0.333 4.883 4.550 0.000 0.000 0.336 56 Y C 0.046 176.093 175.900 0.245 0.000 0.961 56 Y CA -0.586 57.484 58.100 -0.051 0.000 1.215 56 Y CB 0.969 39.255 38.460 -0.290 0.000 1.120 56 Y HN 0.478 nan 8.280 nan 0.000 0.499 57 E N 4.435 124.861 120.200 0.377 0.000 2.092 57 E HA 0.232 4.583 4.350 0.000 0.000 0.271 57 E C -0.777 176.025 176.600 0.337 0.000 0.919 57 E CA -0.651 55.927 56.400 0.296 0.000 0.760 57 E CB 1.847 31.616 29.700 0.115 0.000 1.106 57 E HN 0.568 nan 8.360 nan 0.000 0.408 58 L N 3.827 125.189 121.223 0.233 0.000 2.462 58 L HA 0.079 4.419 4.340 0.000 0.000 0.272 58 L C 0.201 177.055 176.870 -0.027 0.000 1.166 58 L CA 0.505 55.307 54.840 -0.063 0.000 0.880 58 L CB 0.257 42.256 42.059 -0.100 0.000 1.142 58 L HN 0.390 nan 8.230 nan 0.000 0.473 59 K N 3.026 123.410 120.400 -0.027 0.000 2.098 59 K HA 0.112 4.432 4.320 0.000 0.000 0.244 59 K C 1.001 177.598 176.600 -0.004 0.000 1.014 59 K CA -0.806 55.484 56.287 0.006 0.000 0.917 59 K CB 0.854 33.377 32.500 0.039 0.000 1.072 59 K HN 0.521 nan 8.250 nan 0.000 0.477 60 E N 1.346 121.549 120.200 0.005 0.000 2.085 60 E HA -0.236 4.115 4.350 0.000 0.000 0.194 60 E C 0.800 177.408 176.600 0.013 0.000 0.994 60 E CA 1.718 58.121 56.400 0.005 0.000 0.801 60 E CB -0.574 29.131 29.700 0.008 0.000 0.743 60 E HN 0.725 nan 8.360 nan 0.000 0.453 61 D N 0.415 120.831 120.400 0.026 0.000 2.323 61 D HA 0.038 4.678 4.640 0.000 0.000 0.239 61 D C 0.243 176.572 176.300 0.049 0.000 1.129 61 D CA 0.079 54.101 54.000 0.038 0.000 0.865 61 D CB 0.043 40.872 40.800 0.048 0.000 0.913 61 D HN 0.139 nan 8.370 nan 0.000 0.517 62 K N -1.895 118.523 120.400 0.031 0.000 3.587 62 K HA -0.212 4.108 4.320 0.000 0.000 0.294 62 K C 0.418 177.057 176.600 0.066 0.000 1.279 62 K CA 0.978 57.285 56.287 0.034 0.000 1.004 62 K CB -1.960 30.580 32.500 0.066 0.000 1.276 62 K HN 0.304 nan 8.250 nan 0.000 0.459 63 S N -0.485 115.278 115.700 0.104 0.000 2.624 63 S HA 0.441 4.911 4.470 0.000 0.000 0.263 63 S C -0.424 174.258 174.600 0.137 0.000 1.287 63 S CA -0.527 57.799 58.200 0.210 0.000 0.990 63 S CB 0.518 63.843 63.200 0.209 0.000 0.950 63 S HN 0.226 nan 8.310 nan 0.000 0.561 64 Y N 0.942 121.395 120.300 0.256 0.000 2.429 64 Y HA 0.369 4.919 4.550 0.001 0.000 0.342 64 Y C 0.404 176.331 175.900 0.044 0.000 1.004 64 Y CA -0.651 57.550 58.100 0.170 0.000 1.075 64 Y CB 1.636 40.212 38.460 0.194 0.000 1.214 64 Y HN 0.704 nan 8.280 nan 0.000 0.455 65 N N 1.952 120.774 118.700 0.204 0.000 2.439 65 N HA 0.404 5.144 4.740 0.000 0.000 0.249 65 N C -1.646 173.804 175.510 -0.100 0.000 1.003 65 N CA -0.365 52.708 53.050 0.038 0.000 0.942 65 N CB 0.906 39.418 38.487 0.043 0.000 1.115 65 N HN 0.204 nan 8.380 nan 0.000 0.505 66 V N 2.576 122.307 119.914 -0.304 0.000 2.328 66 V HA 0.311 4.431 4.120 0.000 0.000 0.278 66 V C 0.128 175.986 176.094 -0.394 0.000 1.021 66 V CA -0.561 61.381 62.300 -0.597 0.000 0.838 66 V CB 1.129 32.258 31.823 -1.157 0.000 0.999 66 V HN 0.549 nan 8.190 nan 0.000 0.447 67 T N 3.516 117.886 114.554 -0.307 0.000 2.794 67 T HA 0.426 4.776 4.350 0.000 0.000 0.280 67 T C 0.116 174.709 174.700 -0.178 0.000 0.987 67 T CA -0.281 61.718 62.100 -0.168 0.000 0.993 67 T CB 1.379 70.216 68.868 -0.051 0.000 0.939 67 T HN 0.591 nan 8.240 nan 0.000 0.449 68 S N 2.177 117.798 115.700 -0.133 0.000 2.451 68 S HA 0.564 5.034 4.470 0.000 0.000 0.301 68 S C -0.279 174.213 174.600 -0.180 0.000 1.116 68 S CA -0.707 57.439 58.200 -0.090 0.000 1.093 68 S CB 1.053 64.237 63.200 -0.028 0.000 1.017 68 S HN 0.496 nan 8.310 nan 0.000 0.482 69 V N 5.300 125.091 119.914 -0.205 0.000 2.357 69 V HA 0.530 4.650 4.120 0.000 0.000 0.284 69 V C -0.388 175.605 176.094 -0.169 0.000 1.018 69 V CA -0.425 61.621 62.300 -0.424 0.000 0.841 69 V CB 0.779 32.299 31.823 -0.505 0.000 0.991 69 V HN 0.768 nan 8.190 nan 0.000 0.437 70 I N 2.934 123.393 120.570 -0.185 0.000 2.689 70 I HA 0.481 4.652 4.170 0.000 0.000 0.299 70 I C -0.004 176.073 176.117 -0.067 0.000 1.059 70 I CA -0.468 60.781 61.300 -0.084 0.000 1.055 70 I CB 2.438 40.352 38.000 -0.143 0.000 1.243 70 I HN 0.565 nan 8.210 nan 0.000 0.425 71 S N 3.483 119.167 115.700 -0.026 0.000 2.429 71 S HA 0.626 5.097 4.470 0.000 0.000 0.302 71 S C -0.560 174.014 174.600 -0.043 0.000 1.115 71 S CA -0.385 57.806 58.200 -0.016 0.000 1.095 71 S CB 0.481 63.684 63.200 0.006 0.000 0.987 71 S HN 0.645 nan 8.310 nan 0.000 0.474 72 S N 3.883 119.564 115.700 -0.032 0.000 2.750 72 S HA 0.563 5.033 4.470 0.000 0.000 0.276 72 S C -0.559 174.050 174.600 0.015 0.000 1.165 72 S CA -0.673 57.483 58.200 -0.075 0.000 1.047 72 S CB 0.053 63.241 63.200 -0.019 0.000 1.056 72 S HN 1.028 nan 8.310 nan 0.000 0.481 76 c N 1.327 119.981 118.600 0.090 0.000 2.417 76 c HA 0.479 5.049 4.570 0.000 0.000 0.324 76 c C -0.502 173.666 174.090 0.130 0.000 1.240 76 c CA -0.737 55.649 56.329 0.094 0.000 1.632 76 c CB 0.797 43.407 42.510 0.166 0.000 2.241 76 c HN 0.695 nan 8.230 nan 0.000 0.499 77 E N 1.051 121.275 120.200 0.039 0.000 2.191 77 E HA 0.370 4.720 4.350 0.000 0.000 0.263 77 E C -1.623 174.966 176.600 -0.019 0.000 0.881 77 E CA -0.260 56.178 56.400 0.064 0.000 0.757 77 E CB 1.465 31.171 29.700 0.009 0.000 1.147 77 E HN 0.637 nan 8.360 nan 0.000 0.414 78 Y N 1.475 121.764 120.300 -0.019 0.000 2.328 78 Y HA 0.307 4.857 4.550 0.001 0.000 0.337 78 Y C 0.551 176.429 175.900 -0.037 0.000 1.008 78 Y CA -0.515 57.569 58.100 -0.027 0.000 1.129 78 Y CB 1.760 40.205 38.460 -0.026 0.000 1.185 78 Y HN 0.388 nan 8.280 nan 0.000 0.476 79 T N 1.706 116.288 114.554 0.047 0.000 2.906 79 T HA 0.823 5.174 4.350 0.000 0.000 0.295 79 T C -0.839 173.849 174.700 -0.020 0.000 1.061 79 T CA -0.780 61.324 62.100 0.007 0.000 1.000 79 T CB 1.723 70.570 68.868 -0.034 0.000 1.103 79 T HN 0.449 nan 8.240 nan 0.000 0.486 80 I N 0.898 121.451 120.570 -0.027 0.000 2.689 80 I HA 0.780 4.951 4.170 0.000 0.000 0.299 80 I C -0.253 175.825 176.117 -0.066 0.000 1.059 80 I CA -1.314 59.951 61.300 -0.057 0.000 1.055 80 I CB 2.176 40.158 38.000 -0.030 0.000 1.243 80 I HN 1.042 nan 8.210 nan 0.000 0.425 81 A N 2.632 125.385 122.820 -0.112 0.000 2.556 81 A HA 0.857 5.177 4.320 0.000 0.000 0.294 81 A C -0.941 176.601 177.584 -0.070 0.000 1.091 81 A CA -0.550 51.445 52.037 -0.071 0.000 0.704 81 A CB 1.885 20.844 19.000 -0.068 0.000 1.300 81 A HN 0.581 nan 8.150 nan 0.000 0.406 82 T N 1.555 116.155 114.554 0.076 0.000 2.770 82 T HA 0.502 4.852 4.350 0.000 0.000 0.283 82 T C -0.807 174.140 174.700 0.413 0.000 0.988 82 T CA 0.142 62.336 62.100 0.158 0.000 0.957 82 T CB 0.056 69.014 68.868 0.149 0.000 0.930 82 T HN 0.365 nan 8.240 nan 0.000 0.443 83 F N 2.755 122.818 119.950 0.190 0.000 2.371 83 F HA 0.375 4.903 4.527 0.000 0.000 0.363 83 F C 0.307 176.345 175.800 0.398 0.000 1.122 83 F CA -1.083 57.074 58.000 0.261 0.000 1.129 83 F CB 1.039 40.110 39.000 0.119 0.000 1.173 83 F HN 0.180 nan 8.300 nan 0.000 0.489 84 V N 5.797 126.032 119.914 0.536 0.000 2.465 84 V HA 0.187 4.307 4.120 0.000 0.000 0.279 84 V C -2.050 174.312 176.094 0.446 0.000 1.045 84 V CA -2.189 60.364 62.300 0.421 0.000 0.938 84 V CB 1.142 33.118 31.823 0.255 0.000 0.986 84 V HN 0.518 nan 8.190 nan 0.000 0.467 85 P HA 0.070 nan 4.420 nan 0.000 0.263 85 P C 0.429 177.692 177.300 -0.063 0.000 1.175 85 P CA 0.726 63.829 63.100 0.005 0.000 0.761 85 P CB 0.534 32.246 31.700 0.021 0.000 0.794 86 G N 0.981 109.643 108.800 -0.230 0.000 2.882 86 G HA2 0.217 4.177 3.960 0.000 0.000 0.164 86 G HA3 0.217 4.177 3.960 0.000 0.000 0.164 86 G C 1.145 175.970 174.900 -0.124 0.000 1.429 86 G CA 0.169 45.190 45.100 -0.132 0.000 1.059 86 G HN 0.444 nan 8.290 nan 0.000 0.581 87 S N -1.638 113.996 115.700 -0.110 0.000 2.453 87 S HA 0.134 4.604 4.470 0.000 0.000 0.231 87 S C 0.849 175.387 174.600 -0.102 0.000 1.005 87 S CA 0.746 58.895 58.200 -0.086 0.000 0.949 87 S CB -0.082 63.076 63.200 -0.070 0.000 0.774 87 S HN 0.538 nan 8.310 nan 0.000 0.510 88 Q N 0.268 119.977 119.800 -0.152 0.000 2.501 88 Q HA 0.439 4.779 4.340 0.000 0.000 0.288 88 Q C -3.189 172.691 176.000 -0.199 0.000 1.051 88 Q CA -2.631 53.090 55.803 -0.137 0.000 0.788 88 Q CB 1.702 30.372 28.738 -0.114 0.000 1.469 88 Q HN -0.002 nan 8.270 nan 0.000 0.416 89 P HA 0.004 nan 4.420 nan 0.000 0.254 89 P C 0.265 177.477 177.300 -0.146 0.000 1.186 89 P CA 1.325 64.417 63.100 -0.013 0.000 0.868 89 P CB -0.195 31.570 31.700 0.109 0.000 0.856 90 G N 2.075 110.563 108.800 -0.520 0.000 2.192 90 G HA2 -0.173 3.787 3.960 0.000 0.000 0.193 90 G HA3 -0.173 3.787 3.960 0.000 0.000 0.193 90 G C -0.061 174.427 174.900 -0.687 0.000 0.999 90 G CA -0.423 44.024 45.100 -1.089 0.000 0.659 90 G HN 0.560 nan 8.290 nan 0.000 0.503 91 E N -0.219 119.556 120.200 -0.707 0.000 2.195 91 E HA 0.757 5.107 4.350 0.000 0.000 0.271 91 E C -1.039 175.109 176.600 -0.753 0.000 0.923 91 E CA -0.915 55.201 56.400 -0.473 0.000 0.790 91 E CB 1.098 30.617 29.700 -0.302 0.000 1.155 91 E HN 0.064 nan 8.360 nan 0.000 0.402 92 F N 0.588 120.464 119.950 -0.123 0.000 2.626 92 F HA 0.349 4.876 4.527 0.000 0.000 0.311 92 F C 0.392 176.153 175.800 -0.065 0.000 1.088 92 F CA -0.742 57.226 58.000 -0.053 0.000 0.949 92 F CB 2.124 41.110 39.000 -0.024 0.000 1.322 92 F HN 0.321 nan 8.300 nan 0.000 0.461 93 T N 1.493 116.168 114.554 0.201 0.000 2.937 93 T HA 0.569 4.919 4.350 0.000 0.000 0.283 93 T C -1.493 173.335 174.700 0.215 0.000 1.012 93 T CA -0.668 61.534 62.100 0.169 0.000 0.997 93 T CB 1.075 70.021 68.868 0.131 0.000 1.136 93 T HN 0.526 nan 8.240 nan 0.000 0.551 94 L N 2.971 124.329 121.223 0.226 0.000 2.275 94 L HA 0.585 4.925 4.340 0.000 0.000 0.288 94 L C 1.126 178.095 176.870 0.165 0.000 1.046 94 L CA -0.139 54.813 54.840 0.187 0.000 0.805 94 L CB 0.212 42.302 42.059 0.052 0.000 1.193 94 L HN 0.979 nan 8.230 nan 0.000 0.426 106 Y N 4.025 124.332 120.300 0.011 0.000 2.513 106 Y HA 0.759 5.310 4.550 0.001 0.000 0.340 106 Y C -1.768 174.121 175.900 -0.018 0.000 1.055 106 Y CA -0.771 57.325 58.100 -0.005 0.000 1.020 106 Y CB 1.509 39.991 38.460 0.036 0.000 1.301 106 Y HN 0.858 nan 8.280 nan 0.000 0.453 107 L N 5.651 126.591 121.223 -0.472 0.000 2.434 107 L HA 0.925 5.265 4.340 0.000 0.000 0.260 107 L C -1.999 174.647 176.870 -0.373 0.000 0.983 107 L CA -0.772 53.917 54.840 -0.251 0.000 0.820 107 L CB 2.339 44.322 42.059 -0.126 0.000 1.361 107 L HN 0.412 nan 8.230 nan 0.000 0.410 108 V N 3.698 123.501 119.914 -0.186 0.000 2.789 108 V HA 0.736 4.856 4.120 0.000 0.000 0.311 108 V C -0.817 175.205 176.094 -0.119 0.000 1.073 108 V CA -0.685 61.467 62.300 -0.246 0.000 0.921 108 V CB 2.037 33.677 31.823 -0.305 0.000 1.009 108 V HN 0.840 nan 8.190 nan 0.000 0.426 109 R N 2.511 122.915 120.500 -0.160 0.000 2.518 109 R HA 0.535 4.875 4.340 0.000 0.000 0.287 109 R C -1.858 174.313 176.300 -0.215 0.000 1.135 109 R CA -0.448 55.561 56.100 -0.153 0.000 0.967 109 R CB 1.987 32.225 30.300 -0.103 0.000 1.212 109 R HN 0.552 nan 8.270 nan 0.000 0.422 110 V N 5.833 125.547 119.914 -0.333 0.000 2.421 110 V HA -0.001 4.120 4.120 0.000 0.000 0.271 110 V C 1.435 177.384 176.094 -0.242 0.000 1.031 110 V CA 0.062 62.147 62.300 -0.359 0.000 1.032 110 V CB 1.033 32.475 31.823 -0.635 0.000 1.009 110 V HN 0.681 nan 8.190 nan 0.000 0.477 111 V N 3.608 123.422 119.914 -0.167 0.000 2.346 111 V HA 0.008 4.128 4.120 0.000 0.000 0.244 111 V C 0.995 176.994 176.094 -0.158 0.000 1.037 111 V CA 1.747 63.935 62.300 -0.187 0.000 1.029 111 V CB 0.253 31.917 31.823 -0.264 0.000 0.663 111 V HN 0.854 nan 8.190 nan 0.000 0.454 112 S N -1.796 113.853 115.700 -0.086 0.000 2.542 112 S HA 0.547 5.017 4.470 0.000 0.000 0.276 112 S C -0.941 173.671 174.600 0.020 0.000 1.148 112 S CA 0.142 58.343 58.200 0.001 0.000 0.886 112 S CB 2.054 65.301 63.200 0.078 0.000 1.109 112 S HN 0.397 nan 8.310 nan 0.000 0.458 113 T N 1.906 116.315 114.554 -0.241 0.000 3.486 113 T HA 0.338 4.688 4.350 0.000 0.000 0.375 113 T C -1.262 172.996 174.700 -0.737 0.000 1.459 113 T CA -0.210 61.481 62.100 -0.682 0.000 1.151 113 T CB 0.920 69.561 68.868 -0.380 0.000 1.336 113 T HN 0.726 nan 8.240 nan 0.000 0.477 114 D N 2.912 122.843 120.400 -0.782 0.000 2.336 114 D HA 0.147 4.787 4.640 0.000 0.000 0.228 114 D C 0.741 177.025 176.300 -0.026 0.000 1.120 114 D CA -0.128 53.693 54.000 -0.299 0.000 0.839 114 D CB -0.542 40.169 40.800 -0.147 0.000 0.932 114 D HN 0.671 nan 8.370 nan 0.000 0.509 115 Y N -0.659 119.669 120.300 0.047 0.000 4.755 115 Y HA -0.343 4.207 4.550 0.001 0.000 0.258 115 Y C 0.589 176.512 175.900 0.039 0.000 0.988 115 Y CA 1.302 59.496 58.100 0.157 0.000 2.022 115 Y CB -1.914 36.566 38.460 0.034 0.000 1.370 115 Y HN 0.262 nan 8.280 nan 0.000 0.498 116 N N -0.996 117.796 118.700 0.154 0.000 2.240 116 N HA 0.167 4.907 4.740 0.000 0.000 0.240 116 N C 1.051 176.594 175.510 0.054 0.000 1.277 116 N CA 0.671 53.739 53.050 0.030 0.000 0.873 116 N CB 0.979 39.486 38.487 0.033 0.000 1.222 116 N HN 0.725 nan 8.380 nan 0.000 0.507 117 Q N -0.873 119.022 119.800 0.159 0.000 2.102 117 Q HA 0.039 4.379 4.340 0.000 0.000 0.157 117 Q C -0.883 175.390 176.000 0.455 0.000 0.620 117 Q CA -0.079 55.864 55.803 0.233 0.000 0.880 117 Q CB 0.635 29.505 28.738 0.220 0.000 1.113 117 Q HN 0.186 nan 8.270 nan 0.000 0.320 118 Y N -0.568 119.945 120.300 0.354 0.000 2.698 118 Y HA 0.912 5.462 4.550 0.001 0.000 0.332 118 Y C -1.296 174.562 175.900 -0.071 0.000 1.119 118 Y CA -0.714 57.516 58.100 0.216 0.000 1.109 118 Y CB 1.576 40.092 38.460 0.092 0.000 1.308 118 Y HN 0.096 nan 8.280 nan 0.000 0.499 119 A N 0.708 123.522 122.820 -0.010 0.000 2.565 119 A HA 0.614 4.934 4.320 0.000 0.000 0.298 119 A C -2.405 175.168 177.584 -0.018 0.000 1.062 119 A CA -0.609 51.299 52.037 -0.216 0.000 0.723 119 A CB 1.132 19.623 19.000 -0.848 0.000 1.282 119 A HN 0.887 nan 8.150 nan 0.000 0.400 120 V N 2.493 122.424 119.914 0.029 0.000 2.376 120 V HA 0.562 4.683 4.120 0.000 0.000 0.287 120 V C -0.425 175.649 176.094 -0.032 0.000 1.015 120 V CA -0.497 61.800 62.300 -0.005 0.000 0.834 120 V CB 1.322 33.188 31.823 0.071 0.000 1.001 120 V HN 0.759 nan 8.190 nan 0.000 0.428 121 V N 5.354 125.224 119.914 -0.073 0.000 2.555 121 V HA 0.510 4.631 4.120 0.000 0.000 0.302 121 V C -0.654 175.333 176.094 -0.178 0.000 1.038 121 V CA -0.723 61.472 62.300 -0.175 0.000 0.887 121 V CB 2.014 33.697 31.823 -0.232 0.000 0.991 121 V HN 0.717 nan 8.190 nan 0.000 0.434 122 F N 5.296 125.006 119.950 -0.401 0.000 2.415 122 F HA 0.781 5.308 4.527 -0.000 0.000 0.348 122 F C -1.134 174.335 175.800 -0.550 0.000 1.119 122 F CA -0.752 57.102 58.000 -0.243 0.000 1.069 122 F CB 0.901 39.866 39.000 -0.059 0.000 1.124 122 F HN 0.345 nan 8.300 nan 0.000 0.472 123 F N 5.228 124.747 119.950 -0.719 0.000 2.507 123 F HA 0.513 5.040 4.527 -0.000 0.000 0.325 123 F C -0.453 174.635 175.800 -1.187 0.000 1.116 123 F CA -0.898 56.659 58.000 -0.739 0.000 0.930 123 F CB 2.039 40.897 39.000 -0.236 0.000 1.146 123 F HN 0.374 nan 8.300 nan 0.000 0.447 124 K N 3.564 123.353 120.400 -1.018 0.000 2.535 124 K HA 0.660 4.980 4.320 0.000 0.000 0.250 124 K C -2.210 173.922 176.600 -0.781 0.000 0.948 124 K CA -0.844 54.938 56.287 -0.841 0.000 0.796 124 K CB 2.000 34.224 32.500 -0.460 0.000 1.216 124 K HN 0.634 nan 8.250 nan 0.000 0.432 125 L N 3.571 124.387 121.223 -0.679 0.000 2.349 125 L HA 0.742 5.082 4.340 0.000 0.000 0.278 125 L C -1.341 175.485 176.870 -0.074 0.000 0.996 125 L CA -0.135 54.569 54.840 -0.226 0.000 0.825 125 L CB 1.430 43.527 42.059 0.062 0.000 1.243 125 L HN 0.703 nan 8.230 nan 0.000 0.412 126 A N 3.640 126.459 122.820 -0.001 0.000 2.311 126 A HA 0.847 5.167 4.320 0.000 0.000 0.334 126 A C -0.239 177.382 177.584 0.061 0.000 1.139 126 A CA -0.185 51.866 52.037 0.024 0.000 0.830 126 A CB 0.470 19.472 19.000 0.003 0.000 1.234 126 A HN 0.919 nan 8.150 nan 0.000 0.483 132 F N -0.244 119.751 119.950 0.076 0.000 3.394 132 F HA 0.771 5.298 4.527 -0.000 0.000 0.329 132 F C -2.345 173.534 175.800 0.132 0.000 1.063 132 F CA -1.406 56.638 58.000 0.073 0.000 0.832 132 F CB 0.599 39.597 39.000 -0.005 0.000 1.530 132 F HN 0.641 nan 8.300 nan 0.000 0.459 133 F N 0.065 119.872 119.950 -0.239 0.000 2.654 133 F HA 1.024 5.550 4.527 -0.001 0.000 0.308 133 F C -1.184 174.566 175.800 -0.083 0.000 1.108 133 F CA -0.988 56.733 58.000 -0.467 0.000 0.957 133 F CB 1.490 40.292 39.000 -0.331 0.000 1.309 133 F HN 1.359 nan 8.300 nan 0.000 0.446 134 A N 2.097 124.859 122.820 -0.097 0.000 2.610 134 A HA 0.860 5.180 4.320 0.000 0.000 0.291 134 A C -2.171 175.545 177.584 0.220 0.000 1.086 134 A CA -0.794 51.271 52.037 0.047 0.000 0.677 134 A CB 1.519 20.657 19.000 0.229 0.000 1.278 134 A HN 0.785 nan 8.150 nan 0.000 0.414 135 I N 0.632 121.373 120.570 0.285 0.000 2.582 135 I HA 0.640 4.811 4.170 0.000 0.000 0.292 135 I C 0.194 176.541 176.117 0.384 0.000 1.066 135 I CA -0.160 61.390 61.300 0.417 0.000 1.053 135 I CB 2.557 40.864 38.000 0.511 0.000 1.241 135 I HN 0.773 nan 8.210 nan 0.000 0.421 136 T N 2.534 117.209 114.554 0.202 0.000 2.887 136 T HA 0.782 5.132 4.350 0.000 0.000 0.288 136 T C -0.787 173.595 174.700 -0.530 0.000 1.021 136 T CA -0.637 61.339 62.100 -0.206 0.000 1.000 136 T CB 1.825 70.453 68.868 -0.400 0.000 1.034 136 T HN 0.407 nan 8.240 nan 0.000 0.467 137 I N 2.948 123.003 120.570 -0.859 0.000 2.359 137 I HA 0.487 4.657 4.170 0.000 0.000 0.284 137 I C -1.566 174.338 176.117 -0.356 0.000 1.018 137 I CA -1.164 59.707 61.300 -0.714 0.000 1.173 137 I CB 0.124 37.483 38.000 -1.070 0.000 1.326 137 I HN 0.638 nan 8.210 nan 0.000 0.462 138 Y N 5.123 125.315 120.300 -0.180 0.000 2.301 138 Y HA 0.697 5.247 4.550 0.001 0.000 0.325 138 Y C 0.985 176.988 175.900 0.171 0.000 1.203 138 Y CA -0.793 57.252 58.100 -0.092 0.000 1.255 138 Y CB 1.645 39.811 38.460 -0.491 0.000 1.232 138 Y HN 0.640 nan 8.280 nan 0.000 0.501 139 G N 2.539 111.711 108.800 0.619 0.000 2.707 139 G HA2 0.339 4.299 3.960 0.000 0.000 0.299 139 G HA3 0.339 4.299 3.960 0.000 0.000 0.299 139 G C 0.175 175.417 174.900 0.571 0.000 1.442 139 G CA -0.766 44.675 45.100 0.570 0.000 1.009 139 G HN 0.452 nan 8.290 nan 0.000 0.515 140 R N 0.398 121.114 120.500 0.359 0.000 2.096 140 R HA -0.037 4.303 4.340 0.000 0.000 0.235 140 R C 1.593 178.047 176.300 0.257 0.000 1.127 140 R CA 1.370 57.498 56.100 0.047 0.000 0.968 140 R CB -0.650 29.557 30.300 -0.156 0.000 0.861 140 R HN 0.683 nan 8.270 nan 0.000 0.440 141 T N -1.825 112.844 114.554 0.192 0.000 2.943 141 T HA 0.323 4.673 4.350 0.000 0.000 0.284 141 T C 0.710 175.388 174.700 -0.038 0.000 1.015 141 T CA -0.847 61.282 62.100 0.047 0.000 1.042 141 T CB 1.978 70.862 68.868 0.026 0.000 1.055 141 T HN -0.077 nan 8.240 nan 0.000 0.500 142 K N 0.347 120.573 120.400 -0.290 0.000 2.574 142 K HA 0.088 4.408 4.320 0.000 0.000 0.193 142 K C 0.263 176.824 176.600 -0.064 0.000 1.035 142 K CA 0.718 56.833 56.287 -0.288 0.000 0.982 142 K CB 0.025 32.301 32.500 -0.373 0.000 0.795 142 K HN 0.637 nan 8.250 nan 0.000 0.491 143 E N 0.229 120.424 120.200 -0.007 0.000 2.366 143 E HA 0.403 4.754 4.350 0.000 0.000 0.278 143 E C -1.162 175.479 176.600 0.069 0.000 0.923 143 E CA -0.568 55.852 56.400 0.033 0.000 0.761 143 E CB 2.206 31.910 29.700 0.006 0.000 1.231 143 E HN -0.079 nan 8.360 nan 0.000 0.443 144 L N 0.856 122.128 121.223 0.081 0.000 2.309 144 L HA 0.696 5.036 4.340 0.000 0.000 0.261 144 L C -0.174 176.732 176.870 0.060 0.000 1.021 144 L CA -1.285 53.612 54.840 0.095 0.000 0.823 144 L CB 1.781 43.916 42.059 0.127 0.000 1.366 144 L HN 0.643 nan 8.230 nan 0.000 0.423 145 A N 0.366 123.222 122.820 0.061 0.000 2.567 145 A HA 0.129 4.449 4.320 0.000 0.000 0.240 145 A C 1.295 178.889 177.584 0.017 0.000 1.053 145 A CA 0.449 52.507 52.037 0.036 0.000 0.755 145 A CB 0.155 19.180 19.000 0.041 0.000 0.978 145 A HN 0.917 nan 8.150 nan 0.000 0.507 146 S N 1.740 117.440 115.700 -0.001 0.000 2.440 146 S HA -0.233 4.237 4.470 0.000 0.000 0.240 146 S C 1.169 175.765 174.600 -0.008 0.000 1.014 146 S CA 1.887 60.074 58.200 -0.021 0.000 0.980 146 S CB -0.391 62.792 63.200 -0.028 0.000 0.775 146 S HN 0.828 nan 8.310 nan 0.000 0.499 147 E N 0.868 121.069 120.200 0.002 0.000 2.230 147 E HA 0.156 4.507 4.350 0.000 0.000 0.192 147 E C 1.949 178.547 176.600 -0.004 0.000 0.987 147 E CA 0.519 56.920 56.400 0.003 0.000 0.841 147 E CB -0.222 29.479 29.700 0.003 0.000 0.783 147 E HN 0.501 nan 8.360 nan 0.000 0.481 148 L N 1.020 122.234 121.223 -0.014 0.000 2.056 148 L HA -0.173 4.167 4.340 0.000 0.000 0.207 148 L C 2.233 179.117 176.870 0.023 0.000 1.078 148 L CA 1.297 56.093 54.840 -0.073 0.000 0.749 148 L CB -0.241 41.777 42.059 -0.067 0.000 0.901 148 L HN 0.016 nan 8.230 nan 0.000 0.433 149 K N -0.118 120.345 120.400 0.105 0.000 2.155 149 K HA -0.128 4.193 4.320 0.000 0.000 0.203 149 K C 1.920 178.691 176.600 0.285 0.000 1.052 149 K CA 0.973 57.430 56.287 0.282 0.000 0.948 149 K CB -0.042 32.564 32.500 0.177 0.000 0.728 149 K HN 0.361 nan 8.250 nan 0.000 0.448 150 E N 1.125 121.400 120.200 0.125 0.000 2.051 150 E HA -0.155 4.196 4.350 0.000 0.000 0.192 150 E C 1.646 178.311 176.600 0.109 0.000 0.991 150 E CA 1.130 57.587 56.400 0.095 0.000 0.799 150 E CB -0.146 29.577 29.700 0.039 0.000 0.748 150 E HN 0.377 nan 8.360 nan 0.000 0.449 151 N N 0.080 118.835 118.700 0.092 0.000 2.223 151 N HA -0.143 4.598 4.740 0.000 0.000 0.185 151 N C 1.741 177.353 175.510 0.171 0.000 1.016 151 N CA 0.541 53.641 53.050 0.082 0.000 0.863 151 N CB -0.149 38.342 38.487 0.006 0.000 0.983 151 N HN 0.106 nan 8.380 nan 0.000 0.429 152 F N 1.913 121.908 119.950 0.076 0.000 2.146 152 F HA -0.060 4.467 4.527 0.001 0.000 0.298 152 F C 1.976 177.888 175.800 0.187 0.000 1.096 152 F CA 1.021 59.106 58.000 0.142 0.000 1.275 152 F CB -0.005 39.077 39.000 0.136 0.000 1.008 152 F HN -0.070 nan 8.300 nan 0.000 0.480 153 I N 0.386 120.939 120.570 -0.028 0.000 2.315 153 I HA -0.259 3.911 4.170 0.000 0.000 0.248 153 I C 2.424 178.481 176.117 -0.101 0.000 1.117 153 I CA 1.230 62.444 61.300 -0.142 0.000 1.404 153 I CB -0.552 37.492 38.000 0.073 0.000 1.071 153 I HN 0.131 nan 8.210 nan 0.000 0.419 154 R N 0.126 120.628 120.500 0.004 0.000 2.075 154 R HA -0.177 4.163 4.340 0.000 0.000 0.232 154 R C 2.348 178.673 176.300 0.042 0.000 1.126 154 R CA 1.514 57.629 56.100 0.024 0.000 0.963 154 R CB -0.484 29.849 30.300 0.056 0.000 0.858 154 R HN 0.230 nan 8.270 nan 0.000 0.435 155 F N 1.602 121.508 119.950 -0.073 0.000 2.171 155 F HA -0.144 4.384 4.527 0.001 0.000 0.300 155 F C 2.129 177.882 175.800 -0.079 0.000 1.090 155 F CA 1.252 59.220 58.000 -0.054 0.000 1.293 155 F CB -0.279 38.719 39.000 -0.003 0.000 1.013 155 F HN -0.149 nan 8.300 nan 0.000 0.486 156 S N 0.465 115.972 115.700 -0.321 0.000 2.356 156 S HA -0.193 4.277 4.470 0.000 0.000 0.223 156 S C 1.979 176.429 174.600 -0.250 0.000 1.032 156 S CA 1.489 59.458 58.200 -0.386 0.000 1.005 156 S CB -0.281 62.631 63.200 -0.481 0.000 0.867 156 S HN 0.378 nan 8.310 nan 0.000 0.449 157 K N 1.449 121.746 120.400 -0.171 0.000 2.009 157 K HA -0.101 4.219 4.320 0.000 0.000 0.210 157 K C 2.521 179.057 176.600 -0.105 0.000 1.049 157 K CA 1.632 57.859 56.287 -0.100 0.000 0.929 157 K CB -0.482 31.984 32.500 -0.057 0.000 0.714 157 K HN 0.490 nan 8.250 nan 0.000 0.440 158 S N 1.196 116.827 115.700 -0.115 0.000 2.462 158 S HA -0.129 4.341 4.470 0.000 0.000 0.243 158 S C 1.626 176.128 174.600 -0.164 0.000 1.003 158 S CA 1.014 59.152 58.200 -0.104 0.000 0.970 158 S CB -0.425 62.746 63.200 -0.049 0.000 0.762 158 S HN 0.244 nan 8.310 nan 0.000 0.510 159 L N 0.581 121.662 121.223 -0.237 0.000 2.628 159 L HA 0.369 4.709 4.340 0.000 0.000 0.229 159 L C 1.695 178.519 176.870 -0.076 0.000 1.137 159 L CA 0.271 54.979 54.840 -0.221 0.000 0.909 159 L CB -0.399 41.486 42.059 -0.289 0.000 1.137 159 L HN 0.587 nan 8.230 nan 0.000 0.470 160 G N 0.669 109.434 108.800 -0.059 0.000 2.141 160 G HA2 -0.239 3.721 3.960 0.000 0.000 0.231 160 G HA3 -0.239 3.721 3.960 0.000 0.000 0.231 160 G C 0.017 174.915 174.900 -0.004 0.000 0.984 160 G CA -0.406 44.684 45.100 -0.017 0.000 0.660 160 G HN 0.209 nan 8.290 nan 0.000 0.525 161 L N 2.394 123.605 121.223 -0.021 0.000 2.262 161 L HA 0.423 4.763 4.340 0.000 0.000 0.288 161 L C -1.548 175.314 176.870 -0.013 0.000 1.035 161 L CA -2.157 52.652 54.840 -0.052 0.000 0.820 161 L CB 1.483 43.498 42.059 -0.074 0.000 1.204 161 L HN -0.032 nan 8.230 nan 0.000 0.424 162 P HA 0.078 nan 4.420 nan 0.000 0.274 162 P C 0.204 177.553 177.300 0.083 0.000 1.256 162 P CA -0.376 62.767 63.100 0.071 0.000 0.795 162 P CB 1.085 32.851 31.700 0.109 0.000 1.038 163 E N 0.681 120.913 120.200 0.052 0.000 2.209 163 E HA -0.183 4.167 4.350 0.000 0.000 0.196 163 E C 1.444 178.067 176.600 0.039 0.000 0.993 163 E CA 1.113 57.542 56.400 0.049 0.000 0.819 163 E CB -0.292 29.436 29.700 0.048 0.000 0.745 163 E HN 0.552 nan 8.360 nan 0.000 0.477 164 N N 0.416 119.122 118.700 0.009 0.000 2.571 164 N HA -0.149 4.591 4.740 0.000 0.000 0.189 164 N C 0.773 176.155 175.510 -0.213 0.000 1.154 164 N CA 0.728 53.727 53.050 -0.085 0.000 0.907 164 N CB -0.145 38.268 38.487 -0.123 0.000 0.977 164 N HN 0.288 nan 8.380 nan 0.000 0.449 165 H N 0.026 119.079 119.070 -0.028 0.000 2.505 165 H HA 0.401 4.957 4.556 -0.000 0.000 0.286 165 H C -0.159 175.127 175.328 -0.070 0.000 1.072 165 H CA -0.155 55.858 56.048 -0.057 0.000 1.141 165 H CB 0.806 30.521 29.762 -0.079 0.000 1.550 165 H HN 0.195 nan 8.280 nan 0.000 0.547 166 I N 1.555 122.134 120.570 0.016 0.000 2.533 166 I HA 0.240 4.411 4.170 0.000 0.000 0.290 166 I C -0.265 175.844 176.117 -0.014 0.000 1.056 166 I CA -1.135 60.149 61.300 -0.026 0.000 1.057 166 I CB 2.543 40.520 38.000 -0.038 0.000 1.240 166 I HN -0.205 nan 8.210 nan 0.000 0.423 167 V N 2.121 121.976 119.914 -0.099 0.000 2.962 167 V HA 0.632 4.753 4.120 0.000 0.000 0.313 167 V C -1.418 174.525 176.094 -0.251 0.000 1.099 167 V CA -0.707 61.571 62.300 -0.036 0.000 0.971 167 V CB 2.264 34.096 31.823 0.014 0.000 1.028 167 V HN 0.493 nan 8.190 nan 0.000 0.430 168 F N 2.392 122.407 119.950 0.108 0.000 2.434 168 F HA 0.646 5.173 4.527 -0.000 0.000 0.367 168 F C -2.270 173.577 175.800 0.079 0.000 1.093 168 F CA -2.102 55.957 58.000 0.099 0.000 1.085 168 F CB 1.494 40.548 39.000 0.091 0.000 1.322 168 F HN 0.368 nan 8.300 nan 0.000 0.452 169 P HA -0.044 nan 4.420 nan 0.000 0.263 169 P C -0.410 176.974 177.300 0.140 0.000 1.175 169 P CA 0.022 63.208 63.100 0.145 0.000 0.761 169 P CB 0.527 32.317 31.700 0.149 0.000 0.794 170 V N 6.659 126.638 119.914 0.109 0.000 2.508 170 V HA 0.117 4.237 4.120 0.000 0.000 0.281 170 V C -1.878 174.254 176.094 0.064 0.000 1.041 170 V CA -1.371 60.977 62.300 0.079 0.000 1.016 170 V CB 0.415 32.272 31.823 0.057 0.000 0.984 170 V HN 0.551 nan 8.190 nan 0.000 0.478 171 P HA 0.221 nan 4.420 nan 0.000 0.267 171 P C -0.341 176.963 177.300 0.007 0.000 1.209 171 P CA 0.314 63.419 63.100 0.008 0.000 0.763 171 P CB 0.341 32.025 31.700 -0.026 0.000 0.816 172 I N -0.609 119.969 120.570 0.014 0.000 3.108 172 I HA 0.546 4.716 4.170 0.000 0.000 0.312 172 I C -0.091 176.033 176.117 0.012 0.000 1.095 172 I CA -0.774 60.536 61.300 0.018 0.000 1.000 172 I CB 2.439 40.459 38.000 0.034 0.000 1.229 172 I HN -0.038 nan 8.210 nan 0.000 0.454 173 D N 0.701 121.110 120.400 0.015 0.000 2.423 173 D HA 0.099 4.739 4.640 0.000 0.000 0.208 173 D C -0.002 176.319 176.300 0.036 0.000 1.068 173 D CA 0.573 54.583 54.000 0.017 0.000 0.860 173 D CB 0.470 41.275 40.800 0.008 0.000 0.992 173 D HN 0.554 nan 8.370 nan 0.000 0.504 174 Q N -0.337 119.486 119.800 0.038 0.000 2.267 174 Q HA 0.281 4.621 4.340 0.000 0.000 0.255 174 Q C 0.541 176.573 176.000 0.055 0.000 0.923 174 Q CA -0.234 55.595 55.803 0.043 0.000 0.925 174 Q CB 1.843 30.601 28.738 0.034 0.000 1.195 174 Q HN 0.152 nan 8.270 nan 0.000 0.417 175 c N 0.447 119.085 118.600 0.063 0.000 5.680 175 c HA -0.234 4.336 4.570 0.000 0.000 0.311 175 c C 1.456 175.580 174.090 0.057 0.000 2.274 175 c CA 1.034 57.399 56.329 0.061 0.000 2.047 175 c CB -2.535 39.990 42.510 0.025 0.000 2.998 175 c HN 0.969 nan 8.230 nan 0.000 0.380 176 I N -2.342 118.290 120.570 0.104 0.000 3.956 176 I HA 0.231 4.402 4.170 0.000 0.000 0.333 176 I C 1.443 177.709 176.117 0.248 0.000 1.302 176 I CA 0.566 61.970 61.300 0.174 0.000 1.122 176 I CB -0.286 37.905 38.000 0.318 0.000 1.013 176 I HN 0.257 nan 8.210 nan 0.000 0.405 177 D N 2.192 122.694 120.400 0.171 0.000 2.628 177 D HA 0.239 4.879 4.640 0.000 0.000 0.258 177 D C 1.081 177.445 176.300 0.107 0.000 1.165 177 D CA 0.920 55.015 54.000 0.158 0.000 0.991 177 D CB 0.039 40.896 40.800 0.095 0.000 1.104 177 D HN 0.393 nan 8.370 nan 0.000 0.438 178 G N 0.000 108.850 108.800 0.084 0.000 5.446 178 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 178 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 178 G CA 0.000 45.142 45.100 0.070 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925