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 1ixx_1_E DATA FIRST_RESID 1 DATA SEQUENCE DcLSGWSSYE GHcYKAFEKY KTWEDAERVc TEQAKGAHLV SIESSGEADF DATA SEQUENCE VAQLVTQNMK RLDFYIWIGL RVQGKVKQCN SEWSDGSSVS YENWIEAESK DATA SEQUENCE TcLGLEKETD FRKWVNIYcG QQNPFVcEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.286 176.300 -0.024 0.000 2.045 1 D CA 0.000 53.986 54.000 -0.022 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 2 c N -0.165 118.441 118.600 0.009 0.000 2.470 2 c HA 0.747 5.331 4.570 0.023 0.000 0.341 2 c C -0.173 173.911 174.090 -0.010 0.000 1.190 2 c CA -0.606 55.731 56.329 0.014 0.000 1.904 2 c CB 0.888 43.482 42.510 0.141 0.000 2.354 2 c HN 0.530 nan 8.230 nan 0.000 0.509 3 L N 1.617 122.776 121.223 -0.107 0.000 2.472 3 L HA 0.218 4.572 4.340 0.023 0.000 0.260 3 L C 0.799 177.725 176.870 0.094 0.000 1.209 3 L CA 0.898 55.676 54.840 -0.103 0.000 0.817 3 L CB 0.542 42.393 42.059 -0.346 0.000 1.106 3 L HN 0.733 nan 8.230 nan 0.000 0.479 4 S N 1.299 117.060 115.700 0.101 0.000 2.544 4 S HA 0.350 4.834 4.470 0.023 0.000 0.290 4 S C 0.972 175.726 174.600 0.257 0.000 1.276 4 S CA 0.446 58.730 58.200 0.140 0.000 1.075 4 S CB -0.001 63.251 63.200 0.086 0.000 0.849 4 S HN 1.020 nan 8.310 nan 0.000 0.494 5 G N 2.177 111.098 108.800 0.203 0.000 2.175 5 G HA2 -0.212 3.762 3.960 0.023 0.000 0.244 5 G HA3 -0.212 3.762 3.960 0.023 0.000 0.244 5 G C -0.465 174.491 174.900 0.093 0.000 0.982 5 G CA -0.453 44.719 45.100 0.120 0.000 0.641 5 G HN 0.590 nan 8.290 nan 0.000 0.527 6 W N 1.401 122.711 121.300 0.018 0.000 2.529 6 W HA 0.728 5.402 4.660 0.022 0.000 0.321 6 W C 0.267 176.866 176.519 0.132 0.000 1.047 6 W CA -0.688 56.699 57.345 0.070 0.000 1.216 6 W CB 1.693 31.199 29.460 0.077 0.000 1.357 6 W HN 0.126 nan 8.180 nan 0.000 0.489 7 S N 1.643 117.576 115.700 0.389 0.000 2.525 7 S HA 0.417 4.901 4.470 0.023 0.000 0.278 7 S C -0.062 174.866 174.600 0.547 0.000 1.234 7 S CA -0.646 57.809 58.200 0.425 0.000 1.058 7 S CB 1.498 64.960 63.200 0.437 0.000 0.983 7 S HN 0.369 nan 8.310 nan 0.000 0.495 8 S N 1.826 117.747 115.700 0.369 0.000 2.585 8 S HA 0.626 5.109 4.470 0.023 0.000 0.277 8 S C -1.371 173.288 174.600 0.099 0.000 1.241 8 S CA -0.430 57.932 58.200 0.270 0.000 1.041 8 S CB 0.389 63.672 63.200 0.138 0.000 0.987 8 S HN 0.648 nan 8.310 nan 0.000 0.512 9 Y N 2.190 122.446 120.300 -0.074 0.000 2.313 9 Y HA 0.246 4.809 4.550 0.023 0.000 0.320 9 Y C -0.496 175.382 175.900 -0.036 0.000 1.171 9 Y CA -0.478 57.389 58.100 -0.389 0.000 1.093 9 Y CB 0.647 38.275 38.460 -1.388 0.000 1.224 9 Y HN 0.942 nan 8.280 nan 0.000 0.421 10 E N 4.461 124.254 120.200 -0.678 0.000 2.183 10 E HA -0.257 4.107 4.350 0.023 0.000 0.196 10 E C 1.061 177.582 176.600 -0.131 0.000 1.364 10 E CA 1.238 57.389 56.400 -0.414 0.000 0.700 10 E CB -1.194 28.194 29.700 -0.519 0.000 1.106 10 E HN 1.327 nan 8.360 nan 0.000 0.347 11 G N 0.013 108.733 108.800 -0.133 0.000 2.162 11 G HA2 -0.315 3.659 3.960 0.023 0.000 0.260 11 G HA3 -0.315 3.659 3.960 0.023 0.000 0.260 11 G C 0.008 174.699 174.900 -0.349 0.000 0.976 11 G CA 0.640 45.622 45.100 -0.197 0.000 0.655 11 G HN 0.583 nan 8.290 nan 0.000 0.533 12 H N -1.410 117.682 119.070 0.037 0.000 2.894 12 H HA 0.637 5.207 4.556 0.023 0.000 0.368 12 H C -0.435 174.918 175.328 0.041 0.000 1.181 12 H CA 0.071 56.109 56.048 -0.016 0.000 1.146 12 H CB 1.932 31.623 29.762 -0.118 0.000 1.839 12 H HN 0.241 nan 8.280 nan 0.000 0.557 13 c N 2.112 120.773 118.600 0.102 0.000 2.417 13 c HA 0.592 5.175 4.570 0.023 0.000 0.324 13 c C -0.834 173.424 174.090 0.279 0.000 1.240 13 c CA -0.770 55.740 56.329 0.301 0.000 1.632 13 c CB -0.520 42.154 42.510 0.273 0.000 2.241 13 c HN 0.556 nan 8.230 nan 0.000 0.499 14 Y N 0.807 121.426 120.300 0.532 0.000 2.545 14 Y HA 0.721 5.284 4.550 0.022 0.000 0.348 14 Y C -0.066 175.835 175.900 0.001 0.000 1.002 14 Y CA -0.998 57.313 58.100 0.352 0.000 1.039 14 Y CB 1.476 40.166 38.460 0.382 0.000 1.271 14 Y HN 0.630 nan 8.280 nan 0.000 0.467 15 K N 1.273 121.531 120.400 -0.236 0.000 2.550 15 K HA 0.861 5.194 4.320 0.023 0.000 0.252 15 K C -1.750 174.533 176.600 -0.528 0.000 0.943 15 K CA -0.594 55.251 56.287 -0.737 0.000 0.806 15 K CB 1.548 32.910 32.500 -1.898 0.000 1.289 15 K HN 0.826 nan 8.250 nan 0.000 0.435 16 A N 3.840 126.350 122.820 -0.516 0.000 2.309 16 A HA 0.679 5.012 4.320 0.023 0.000 0.298 16 A C -1.260 175.926 177.584 -0.662 0.000 1.165 16 A CA -0.374 51.420 52.037 -0.406 0.000 0.821 16 A CB 0.007 18.808 19.000 -0.332 0.000 1.102 16 A HN 0.528 nan 8.150 nan 0.000 0.500 17 F N 0.376 119.922 119.950 -0.672 0.000 2.467 17 F HA 0.344 4.885 4.527 0.023 0.000 0.336 17 F C 0.939 176.327 175.800 -0.688 0.000 1.123 17 F CA -0.345 57.203 58.000 -0.753 0.000 0.964 17 F CB 2.237 40.513 39.000 -1.207 0.000 1.136 17 F HN 0.695 nan 8.300 nan 0.000 0.447 18 E N 2.734 122.742 120.200 -0.321 0.000 2.304 18 E HA 0.088 4.452 4.350 0.023 0.000 0.212 18 E C -0.388 176.011 176.600 -0.335 0.000 1.185 18 E CA -0.075 56.127 56.400 -0.330 0.000 1.326 18 E CB 0.229 29.804 29.700 -0.208 0.000 1.283 18 E HN 0.513 nan 8.360 nan 0.000 0.440 19 K N 0.370 120.591 120.400 -0.299 0.000 2.130 19 K HA 0.262 4.595 4.320 0.023 0.000 0.268 19 K C -0.854 175.616 176.600 -0.216 0.000 0.983 19 K CA -0.645 55.578 56.287 -0.107 0.000 0.893 19 K CB 1.050 33.607 32.500 0.096 0.000 1.066 19 K HN 0.037 nan 8.250 nan 0.000 0.450 20 Y N 2.546 122.868 120.300 0.037 0.000 2.594 20 Y HA 0.203 4.766 4.550 0.022 0.000 0.342 20 Y C 0.126 176.095 175.900 0.115 0.000 1.010 20 Y CA -0.421 57.696 58.100 0.028 0.000 1.270 20 Y CB 0.470 38.871 38.460 -0.098 0.000 1.125 20 Y HN 0.114 nan 8.280 nan 0.000 0.513 21 K N 1.061 121.623 120.400 0.270 0.000 2.340 21 K HA 0.480 4.813 4.320 0.023 0.000 0.244 21 K C 0.211 176.980 176.600 0.282 0.000 0.973 21 K CA -0.713 55.688 56.287 0.189 0.000 0.828 21 K CB 1.778 34.307 32.500 0.048 0.000 1.226 21 K HN 0.563 nan 8.250 nan 0.000 0.437 22 T N -2.794 111.829 114.554 0.115 0.000 2.732 22 T HA 0.067 4.431 4.350 0.023 0.000 0.287 22 T C 1.211 175.703 174.700 -0.347 0.000 0.993 22 T CA -0.415 61.733 62.100 0.080 0.000 0.966 22 T CB 0.465 69.317 68.868 -0.028 0.000 1.047 22 T HN 0.749 nan 8.240 nan 0.000 0.527 23 W N 1.260 121.997 121.300 -0.939 0.000 2.354 23 W HA -0.118 4.556 4.660 0.024 0.000 0.315 23 W C 2.622 178.703 176.519 -0.730 0.000 1.206 23 W CA 1.815 58.362 57.345 -1.331 0.000 1.290 23 W CB -0.216 28.443 29.460 -1.336 0.000 1.152 23 W HN 1.013 nan 8.180 nan 0.000 0.489 24 E N -0.397 119.756 120.200 -0.078 0.000 2.085 24 E HA -0.269 4.095 4.350 0.023 0.000 0.194 24 E C 1.462 177.891 176.600 -0.285 0.000 0.994 24 E CA 2.044 58.407 56.400 -0.062 0.000 0.801 24 E CB -0.845 28.852 29.700 -0.004 0.000 0.743 24 E HN 0.257 nan 8.360 nan 0.000 0.453 25 D N 0.927 121.153 120.400 -0.289 0.000 2.149 25 D HA -0.026 4.628 4.640 0.023 0.000 0.201 25 D C 1.960 177.970 176.300 -0.484 0.000 0.972 25 D CA 1.598 55.427 54.000 -0.284 0.000 0.835 25 D CB -0.088 40.614 40.800 -0.164 0.000 0.966 25 D HN 0.391 nan 8.370 nan 0.000 0.476 26 A N 0.730 123.104 122.820 -0.744 0.000 1.873 26 A HA -0.195 4.139 4.320 0.023 0.000 0.215 26 A C 2.105 178.962 177.584 -1.211 0.000 1.186 26 A CA 1.677 52.904 52.037 -1.349 0.000 0.616 26 A CB -0.590 17.531 19.000 -1.465 0.000 0.823 26 A HN 0.150 nan 8.150 nan 0.000 0.442 27 E N 0.319 119.881 120.200 -1.064 0.000 2.118 27 E HA -0.234 4.129 4.350 0.023 0.000 0.195 27 E C 2.088 178.384 176.600 -0.506 0.000 0.992 27 E CA 1.791 57.687 56.400 -0.839 0.000 0.804 27 E CB -0.307 28.795 29.700 -0.998 0.000 0.741 27 E HN 0.579 nan 8.360 nan 0.000 0.458 28 R N -0.405 119.836 120.500 -0.431 0.000 2.081 28 R HA -0.095 4.259 4.340 0.023 0.000 0.235 28 R C 2.147 178.290 176.300 -0.261 0.000 1.131 28 R CA 1.615 57.547 56.100 -0.279 0.000 0.960 28 R CB -0.296 29.873 30.300 -0.217 0.000 0.856 28 R HN 0.175 nan 8.270 nan 0.000 0.436 29 V N 0.024 119.739 119.914 -0.332 0.000 2.490 29 V HA -0.302 3.832 4.120 0.023 0.000 0.250 29 V C 2.461 178.413 176.094 -0.235 0.000 1.061 29 V CA 1.640 63.786 62.300 -0.257 0.000 1.064 29 V CB -0.437 31.239 31.823 -0.244 0.000 0.670 29 V HN 0.548 nan 8.190 nan 0.000 0.461 30 c N -0.305 118.126 118.600 -0.282 0.000 2.453 30 c HA -0.135 4.449 4.570 0.023 0.000 0.277 30 c C 2.996 177.018 174.090 -0.113 0.000 1.262 30 c CA 1.614 57.862 56.329 -0.134 0.000 1.718 30 c CB -1.191 41.236 42.510 -0.139 0.000 2.031 30 c HN 0.577 nan 8.230 nan 0.000 0.480 31 T N 0.756 115.186 114.554 -0.207 0.000 2.849 31 T HA -0.178 4.186 4.350 0.023 0.000 0.270 31 T C 1.433 176.049 174.700 -0.140 0.000 1.066 31 T CA 1.404 63.368 62.100 -0.227 0.000 1.130 31 T CB -0.357 68.369 68.868 -0.237 0.000 0.864 31 T HN 0.672 nan 8.240 nan 0.000 0.481 32 E N 0.340 120.479 120.200 -0.102 0.000 2.435 32 E HA -0.022 4.342 4.350 0.023 0.000 0.195 32 E C 2.317 178.912 176.600 -0.009 0.000 1.029 32 E CA 0.286 56.653 56.400 -0.055 0.000 0.865 32 E CB 0.106 29.778 29.700 -0.047 0.000 0.833 32 E HN 0.380 nan 8.360 nan 0.000 0.510 33 Q N -0.201 119.614 119.800 0.025 0.000 2.137 33 Q HA 0.114 4.468 4.340 0.023 0.000 0.198 33 Q C 0.529 176.512 176.000 -0.027 0.000 0.960 33 Q CA 0.726 56.587 55.803 0.097 0.000 0.847 33 Q CB 0.606 29.543 28.738 0.332 0.000 0.915 33 Q HN 0.155 nan 8.270 nan 0.000 0.448 34 A N 0.164 122.945 122.820 -0.065 0.000 2.599 34 A HA 0.488 4.821 4.320 0.023 0.000 0.294 34 A C -1.427 176.095 177.584 -0.103 0.000 1.055 34 A CA -0.863 51.111 52.037 -0.104 0.000 0.683 34 A CB 0.834 19.739 19.000 -0.160 0.000 1.278 34 A HN -0.035 nan 8.150 nan 0.000 0.412 35 K N 0.986 121.334 120.400 -0.088 0.000 2.307 35 K HA 0.459 4.793 4.320 0.023 0.000 0.285 35 K C 1.096 177.658 176.600 -0.064 0.000 1.073 35 K CA 1.534 57.775 56.287 -0.077 0.000 0.996 35 K CB 0.237 32.704 32.500 -0.054 0.000 0.994 35 K HN 1.793 nan 8.250 nan 0.000 0.452 36 G N 1.370 110.118 108.800 -0.087 0.000 2.336 36 G HA2 -0.176 3.797 3.960 0.023 0.000 0.194 36 G HA3 -0.176 3.797 3.960 0.023 0.000 0.194 36 G C 0.156 175.057 174.900 0.002 0.000 0.999 36 G CA -0.300 44.797 45.100 -0.004 0.000 0.669 36 G HN 0.755 nan 8.290 nan 0.000 0.482 37 A N 1.050 123.803 122.820 -0.112 0.000 2.388 37 A HA 0.759 5.092 4.320 0.023 0.000 0.257 37 A C 0.290 177.722 177.584 -0.253 0.000 1.095 37 A CA 0.292 52.300 52.037 -0.048 0.000 0.791 37 A CB 0.327 19.336 19.000 0.015 0.000 1.029 37 A HN 0.564 nan 8.150 nan 0.000 0.489 38 H N 0.343 119.413 119.070 -0.000 0.000 2.984 38 H HA 0.367 4.936 4.556 0.022 0.000 0.277 38 H C -0.777 174.513 175.328 -0.063 0.000 1.502 38 H CA -0.731 55.277 56.048 -0.066 0.000 1.195 38 H CB 0.772 30.498 29.762 -0.060 0.000 1.866 38 H HN 0.546 nan 8.280 nan 0.000 0.594 39 L N 1.139 122.365 121.223 0.004 0.000 2.464 39 L HA 0.063 4.417 4.340 0.023 0.000 0.264 39 L C 0.739 177.648 176.870 0.064 0.000 1.199 39 L CA -0.275 54.542 54.840 -0.039 0.000 0.818 39 L CB 0.665 42.582 42.059 -0.238 0.000 1.102 39 L HN 0.191 nan 8.230 nan 0.000 0.473 40 V N 2.126 122.114 119.914 0.123 0.000 2.673 40 V HA 0.012 4.146 4.120 0.023 0.000 0.303 40 V C 0.353 176.504 176.094 0.095 0.000 1.046 40 V CA -0.013 62.383 62.300 0.160 0.000 1.126 40 V CB 1.283 33.271 31.823 0.276 0.000 0.934 40 V HN 0.844 nan 8.190 nan 0.000 0.487 41 S N 8.035 123.785 115.700 0.083 0.000 2.498 41 S HA 0.546 5.029 4.470 0.023 0.000 0.324 41 S C -0.727 173.948 174.600 0.124 0.000 1.071 41 S CA -0.889 57.335 58.200 0.041 0.000 1.113 41 S CB 1.004 64.198 63.200 -0.010 0.000 0.976 41 S HN 0.513 nan 8.310 nan 0.000 0.462 42 I N 3.350 124.004 120.570 0.140 0.000 2.322 42 I HA 0.255 4.439 4.170 0.023 0.000 0.292 42 I C 0.822 177.113 176.117 0.289 0.000 1.060 42 I CA 0.139 61.599 61.300 0.267 0.000 1.309 42 I CB -0.014 38.243 38.000 0.429 0.000 1.415 42 I HN 0.855 nan 8.210 nan 0.000 0.492 43 E N 3.759 124.100 120.200 0.237 0.000 2.583 43 E HA 0.144 4.508 4.350 0.023 0.000 0.213 43 E C -0.103 176.607 176.600 0.184 0.000 0.989 43 E CA -0.098 56.423 56.400 0.203 0.000 0.991 43 E CB 0.731 30.525 29.700 0.155 0.000 1.040 43 E HN 0.729 nan 8.360 nan 0.000 0.481 44 S N -1.797 114.016 115.700 0.188 0.000 2.615 44 S HA 0.258 4.742 4.470 0.023 0.000 0.268 44 S C 0.450 175.128 174.600 0.131 0.000 1.146 44 S CA -0.719 57.571 58.200 0.150 0.000 0.818 44 S CB 1.408 64.706 63.200 0.163 0.000 1.111 44 S HN -0.107 nan 8.310 nan 0.000 0.465 45 S N 0.605 116.363 115.700 0.096 0.000 2.355 45 S HA 0.070 4.553 4.470 0.023 0.000 0.222 45 S C 2.085 176.729 174.600 0.074 0.000 1.031 45 S CA 1.427 59.668 58.200 0.068 0.000 0.993 45 S CB -1.121 62.107 63.200 0.047 0.000 0.859 45 S HN 1.049 nan 8.310 nan 0.000 0.453 46 G N 1.093 109.960 108.800 0.111 0.000 2.442 46 G HA2 -0.253 3.720 3.960 0.023 0.000 0.219 46 G HA3 -0.253 3.720 3.960 0.023 0.000 0.219 46 G C 1.241 176.124 174.900 -0.029 0.000 1.141 46 G CA 1.037 46.214 45.100 0.129 0.000 0.763 46 G HN 0.589 nan 8.290 nan 0.000 0.554 47 E N 0.350 120.555 120.200 0.008 0.000 2.072 47 E HA 0.038 4.402 4.350 0.023 0.000 0.190 47 E C 2.803 179.366 176.600 -0.062 0.000 0.982 47 E CA 0.809 57.103 56.400 -0.176 0.000 0.803 47 E CB -0.228 29.552 29.700 0.134 0.000 0.755 47 E HN 0.317 nan 8.360 nan 0.000 0.453 48 A N 1.518 124.372 122.820 0.056 0.000 1.892 48 A HA -0.246 4.088 4.320 0.023 0.000 0.218 48 A C 1.825 179.432 177.584 0.037 0.000 1.188 48 A CA 2.104 54.201 52.037 0.101 0.000 0.631 48 A CB -0.630 18.436 19.000 0.110 0.000 0.822 48 A HN 0.292 nan 8.150 nan 0.000 0.447 49 D N -1.572 118.829 120.400 0.002 0.000 2.224 49 D HA -0.060 4.594 4.640 0.023 0.000 0.205 49 D C 1.556 177.811 176.300 -0.074 0.000 0.965 49 D CA 0.925 54.916 54.000 -0.015 0.000 0.852 49 D CB -0.364 40.441 40.800 0.008 0.000 0.947 49 D HN 0.500 nan 8.370 nan 0.000 0.494 50 F N 1.552 121.313 119.950 -0.314 0.000 2.075 50 F HA -0.205 4.336 4.527 0.022 0.000 0.297 50 F C 2.105 177.707 175.800 -0.329 0.000 1.113 50 F CA 1.093 58.841 58.000 -0.421 0.000 1.218 50 F CB -0.427 38.012 39.000 -0.935 0.000 0.984 50 F HN -0.221 nan 8.300 nan 0.000 0.472 51 V N 1.002 120.705 119.914 -0.352 0.000 2.287 51 V HA -0.323 3.810 4.120 0.023 0.000 0.248 51 V C 2.830 178.768 176.094 -0.259 0.000 1.053 51 V CA 1.882 63.988 62.300 -0.323 0.000 1.027 51 V CB -1.747 30.044 31.823 -0.053 0.000 0.646 51 V HN 0.529 nan 8.190 nan 0.000 0.447 52 A N -1.010 121.738 122.820 -0.120 0.000 1.908 52 A HA -0.333 4.001 4.320 0.023 0.000 0.218 52 A C 2.269 179.766 177.584 -0.145 0.000 1.181 52 A CA 2.293 54.313 52.037 -0.029 0.000 0.627 52 A CB -0.551 18.492 19.000 0.072 0.000 0.818 52 A HN 0.602 nan 8.150 nan 0.000 0.445 53 Q N -1.172 118.498 119.800 -0.217 0.000 2.123 53 Q HA -0.123 4.231 4.340 0.023 0.000 0.199 53 Q C 2.035 177.829 176.000 -0.343 0.000 0.966 53 Q CA 1.358 57.019 55.803 -0.237 0.000 0.845 53 Q CB -0.176 28.430 28.738 -0.219 0.000 0.907 53 Q HN 0.565 nan 8.270 nan 0.000 0.439 54 L N 0.097 121.006 121.223 -0.523 0.000 1.989 54 L HA -0.181 4.173 4.340 0.023 0.000 0.211 54 L C 2.177 178.819 176.870 -0.380 0.000 1.071 54 L CA 1.529 56.055 54.840 -0.523 0.000 0.749 54 L CB -0.658 40.995 42.059 -0.678 0.000 0.890 54 L HN 0.046 nan 8.230 nan 0.000 0.431 55 V N -0.272 119.407 119.914 -0.391 0.000 2.255 55 V HA -0.337 3.797 4.120 0.023 0.000 0.247 55 V C 2.646 178.470 176.094 -0.450 0.000 1.051 55 V CA 2.354 64.386 62.300 -0.446 0.000 1.018 55 V CB -1.541 29.913 31.823 -0.615 0.000 0.641 55 V HN 0.770 nan 8.190 nan 0.000 0.445 56 T N -2.249 112.052 114.554 -0.423 0.000 3.007 56 T HA -0.190 4.174 4.350 0.023 0.000 0.270 56 T C 1.624 176.211 174.700 -0.188 0.000 1.107 56 T CA 1.288 63.221 62.100 -0.278 0.000 1.118 56 T CB -0.208 68.575 68.868 -0.142 0.000 0.889 56 T HN 0.562 nan 8.240 nan 0.000 0.506 57 Q N 0.211 119.889 119.800 -0.203 0.000 2.396 57 Q HA 0.188 4.542 4.340 0.023 0.000 0.209 57 Q C 1.182 177.085 176.000 -0.161 0.000 0.906 57 Q CA 0.512 56.220 55.803 -0.159 0.000 0.927 57 Q CB 0.228 28.873 28.738 -0.156 0.000 1.069 57 Q HN 0.535 nan 8.270 nan 0.000 0.523 58 N N -1.060 117.519 118.700 -0.202 0.000 2.382 58 N HA 0.100 4.853 4.740 0.023 0.000 0.200 58 N C -0.162 175.233 175.510 -0.191 0.000 1.122 58 N CA 0.311 53.243 53.050 -0.197 0.000 0.870 58 N CB 0.644 38.990 38.487 -0.235 0.000 1.176 58 N HN 0.028 nan 8.380 nan 0.000 0.474 59 M N 1.101 120.578 119.600 -0.205 0.000 2.162 59 M HA 0.220 4.714 4.480 0.023 0.000 0.356 59 M C 0.710 176.945 176.300 -0.107 0.000 1.303 59 M CA -0.047 55.150 55.300 -0.173 0.000 1.116 59 M CB 1.083 33.561 32.600 -0.203 0.000 1.632 59 M HN -0.112 nan 8.290 nan 0.000 0.469 60 K N 2.221 122.580 120.400 -0.068 0.000 2.362 60 K HA 0.050 4.383 4.320 0.023 0.000 0.200 60 K C 0.228 176.839 176.600 0.018 0.000 1.046 60 K CA 0.765 57.037 56.287 -0.026 0.000 0.952 60 K CB 0.105 32.597 32.500 -0.013 0.000 0.753 60 K HN 0.585 nan 8.250 nan 0.000 0.466 61 R N 0.408 120.940 120.500 0.053 0.000 2.502 61 R HA 0.217 4.571 4.340 0.023 0.000 0.298 61 R C -0.370 176.012 176.300 0.137 0.000 1.018 61 R CA -0.384 55.793 56.100 0.128 0.000 0.899 61 R CB 1.048 31.516 30.300 0.281 0.000 1.181 61 R HN -0.160 nan 8.270 nan 0.000 0.444 62 L N 2.411 123.686 121.223 0.087 0.000 2.685 62 L HA 0.152 4.505 4.340 0.023 0.000 0.233 62 L C 0.586 177.512 176.870 0.093 0.000 1.173 62 L CA 0.700 55.622 54.840 0.136 0.000 0.961 62 L CB 0.088 42.262 42.059 0.193 0.000 1.217 62 L HN 0.546 nan 8.230 nan 0.000 0.478 63 D N -0.683 119.676 120.400 -0.069 0.000 2.349 63 D HA 0.059 4.712 4.640 0.023 0.000 0.224 63 D C 0.371 176.221 176.300 -0.749 0.000 1.029 63 D CA 0.643 54.379 54.000 -0.439 0.000 0.879 63 D CB 0.261 40.668 40.800 -0.656 0.000 0.906 63 D HN 0.156 nan 8.370 nan 0.000 0.528 64 F N -0.927 119.018 119.950 -0.009 0.000 2.661 64 F HA 0.385 4.925 4.527 0.022 0.000 0.347 64 F C -0.013 175.732 175.800 -0.091 0.000 1.086 64 F CA -1.331 56.634 58.000 -0.057 0.000 1.016 64 F CB 0.532 39.588 39.000 0.093 0.000 1.368 64 F HN -0.297 nan 8.300 nan 0.000 0.505 65 Y N 1.456 121.852 120.300 0.160 0.000 2.310 65 Y HA 0.479 5.043 4.550 0.023 0.000 0.326 65 Y C 0.077 175.938 175.900 -0.064 0.000 1.151 65 Y CA -0.879 57.232 58.100 0.018 0.000 1.195 65 Y CB 1.072 39.440 38.460 -0.153 0.000 1.210 65 Y HN 0.318 nan 8.280 nan 0.000 0.483 66 I N 0.131 120.814 120.570 0.188 0.000 2.354 66 I HA 0.427 4.611 4.170 0.023 0.000 0.292 66 I C -1.155 175.066 176.117 0.174 0.000 0.989 66 I CA -1.155 60.207 61.300 0.103 0.000 1.188 66 I CB 0.548 38.602 38.000 0.089 0.000 1.342 66 I HN 0.508 nan 8.210 nan 0.000 0.457 67 W N 7.279 128.693 121.300 0.189 0.000 2.181 67 W HA 0.461 5.134 4.660 0.022 0.000 0.335 67 W C 0.261 176.834 176.519 0.089 0.000 1.310 67 W CA -0.619 56.801 57.345 0.125 0.000 1.226 67 W CB 0.601 30.056 29.460 -0.009 0.000 1.155 67 W HN 0.545 nan 8.180 nan 0.000 0.565 68 I N -0.396 120.403 120.570 0.382 0.000 3.002 68 I HA 0.690 4.873 4.170 0.023 0.000 0.310 68 I C 1.053 177.279 176.117 0.182 0.000 1.087 68 I CA -1.211 60.196 61.300 0.179 0.000 1.017 68 I CB 1.756 39.779 38.000 0.038 0.000 1.226 68 I HN 0.568 nan 8.210 nan 0.000 0.443 69 G N 3.357 112.211 108.800 0.089 0.000 2.807 69 G HA2 0.089 4.062 3.960 0.023 0.000 0.207 69 G HA3 0.089 4.062 3.960 0.023 0.000 0.207 69 G C 0.370 175.388 174.900 0.198 0.000 1.151 69 G CA 0.098 45.299 45.100 0.168 0.000 0.800 69 G HN 0.480 nan 8.290 nan 0.000 0.523 70 L N 0.759 122.004 121.223 0.036 0.000 2.275 70 L HA 0.648 5.001 4.340 0.023 0.000 0.288 70 L C 0.334 177.098 176.870 -0.178 0.000 1.046 70 L CA -0.826 53.940 54.840 -0.124 0.000 0.805 70 L CB 1.081 42.939 42.059 -0.336 0.000 1.193 70 L HN 0.413 nan 8.230 nan 0.000 0.426 71 R N 2.510 122.834 120.500 -0.293 0.000 2.728 71 R HA 0.525 4.878 4.340 0.023 0.000 0.274 71 R C -1.922 174.173 176.300 -0.341 0.000 1.030 71 R CA -0.948 54.883 56.100 -0.447 0.000 0.876 71 R CB 1.299 31.022 30.300 -0.962 0.000 1.259 71 R HN 0.196 nan 8.270 nan 0.000 0.468 72 V N 2.224 121.944 119.914 -0.323 0.000 2.530 72 V HA 0.146 4.279 4.120 0.023 0.000 0.282 72 V C 0.004 175.944 176.094 -0.256 0.000 1.048 72 V CA -0.320 61.836 62.300 -0.239 0.000 0.997 72 V CB 1.286 32.984 31.823 -0.208 0.000 0.987 72 V HN 0.534 nan 8.190 nan 0.000 0.477 73 Q N 3.384 123.069 119.800 -0.191 0.000 2.294 73 Q HA 0.602 4.956 4.340 0.023 0.000 0.257 73 Q C 0.481 176.397 176.000 -0.140 0.000 0.955 73 Q CA 0.597 56.300 55.803 -0.167 0.000 0.936 73 Q CB 1.424 30.088 28.738 -0.124 0.000 1.188 73 Q HN 1.127 nan 8.270 nan 0.000 0.420 74 G N 2.147 110.862 108.800 -0.142 0.000 2.353 74 G HA2 -0.097 3.876 3.960 0.023 0.000 0.615 74 G HA3 -0.097 3.876 3.960 0.023 0.000 0.615 74 G C -1.230 173.593 174.900 -0.128 0.000 1.280 74 G CA -0.891 44.139 45.100 -0.116 0.000 1.000 74 G HN 0.377 nan 8.290 nan 0.000 0.516 75 K N 0.303 120.640 120.400 -0.106 0.000 2.682 75 K HA 0.596 4.929 4.320 0.023 0.000 0.189 75 K C -0.085 176.450 176.600 -0.109 0.000 1.062 75 K CA -0.059 56.164 56.287 -0.106 0.000 0.997 75 K CB 0.500 32.954 32.500 -0.078 0.000 1.405 75 K HN 1.523 nan 8.250 nan 0.000 0.588 76 V N 0.341 120.171 119.914 -0.140 0.000 2.540 76 V HA 0.569 4.702 4.120 0.023 0.000 0.302 76 V C 0.615 176.566 176.094 -0.240 0.000 1.035 76 V CA -0.801 61.407 62.300 -0.153 0.000 0.873 76 V CB 1.991 33.737 31.823 -0.128 0.000 0.992 76 V HN 0.159 nan 8.190 nan 0.000 0.428 77 K N 1.885 122.095 120.400 -0.316 0.000 2.243 77 K HA 0.130 4.463 4.320 0.023 0.000 0.201 77 K C 0.651 176.837 176.600 -0.690 0.000 1.051 77 K CA 0.899 56.805 56.287 -0.635 0.000 0.970 77 K CB 0.052 31.983 32.500 -0.948 0.000 0.755 77 K HN 0.984 nan 8.250 nan 0.000 0.465 78 Q N -1.090 118.503 119.800 -0.345 0.000 2.479 78 Q HA 0.139 4.493 4.340 0.023 0.000 0.276 78 Q C -0.546 175.390 176.000 -0.106 0.000 0.989 78 Q CA -0.407 55.284 55.803 -0.186 0.000 0.864 78 Q CB 1.043 29.791 28.738 0.016 0.000 1.444 78 Q HN 0.008 nan 8.270 nan 0.000 0.388 79 C N 1.143 120.393 119.300 -0.084 0.000 2.974 79 C HA 0.319 4.793 4.460 0.023 0.000 0.282 79 C C 0.550 175.509 174.990 -0.053 0.000 1.292 79 C CA -0.237 58.741 59.018 -0.066 0.000 1.710 79 C CB -1.191 26.510 27.740 -0.065 0.000 2.036 79 C HN 0.606 nan 8.230 nan 0.000 0.629 80 N N 1.311 119.976 118.700 -0.057 0.000 2.422 80 N HA 0.100 4.854 4.740 0.023 0.000 0.264 80 N C 0.999 176.456 175.510 -0.089 0.000 1.063 80 N CA 0.141 53.152 53.050 -0.066 0.000 0.959 80 N CB 1.172 39.612 38.487 -0.077 0.000 1.087 80 N HN 0.410 nan 8.380 nan 0.000 0.483 81 S N 1.550 117.212 115.700 -0.063 0.000 2.548 81 S HA 0.199 4.683 4.470 0.023 0.000 0.215 81 S C 0.101 174.670 174.600 -0.053 0.000 0.976 81 S CA 0.093 58.262 58.200 -0.053 0.000 0.908 81 S CB 0.143 63.331 63.200 -0.019 0.000 0.781 81 S HN 0.628 nan 8.310 nan 0.000 0.519 82 E N -0.240 119.920 120.200 -0.065 0.000 2.317 82 E HA 0.430 4.794 4.350 0.023 0.000 0.270 82 E C -1.480 175.098 176.600 -0.036 0.000 0.885 82 E CA -0.939 55.458 56.400 -0.006 0.000 0.760 82 E CB 1.078 30.810 29.700 0.053 0.000 1.227 82 E HN 0.319 nan 8.360 nan 0.000 0.434 83 W N 0.951 122.264 121.300 0.023 0.000 2.129 83 W HA 0.042 4.710 4.660 0.014 0.000 0.349 83 W C 1.844 178.373 176.519 0.015 0.000 1.279 83 W CA 0.068 57.423 57.345 0.018 0.000 1.306 83 W CB 0.607 30.076 29.460 0.015 0.000 1.140 83 W HN 0.632 nan 8.180 nan 0.000 0.613 84 S N -0.382 115.484 115.700 0.276 0.000 2.469 84 S HA -0.253 4.231 4.470 0.023 0.000 0.238 84 S C 1.037 175.715 174.600 0.130 0.000 0.998 84 S CA 1.593 59.887 58.200 0.156 0.000 0.957 84 S CB -0.511 62.764 63.200 0.126 0.000 0.764 84 S HN 0.614 nan 8.310 nan 0.000 0.514 85 D N -0.297 120.195 120.400 0.154 0.000 2.339 85 D HA 0.301 4.954 4.640 0.023 0.000 0.217 85 D C 1.470 177.822 176.300 0.088 0.000 1.050 85 D CA 0.672 54.726 54.000 0.090 0.000 0.856 85 D CB -0.367 40.459 40.800 0.044 0.000 0.922 85 D HN 0.564 nan 8.370 nan 0.000 0.518 86 G N -0.251 108.623 108.800 0.123 0.000 2.313 86 G HA2 -0.259 3.714 3.960 0.023 0.000 0.215 86 G HA3 -0.259 3.714 3.960 0.023 0.000 0.215 86 G C 0.503 175.480 174.900 0.128 0.000 1.023 86 G CA 0.063 45.223 45.100 0.100 0.000 0.626 86 G HN 0.413 nan 8.290 nan 0.000 0.503 87 S N 1.086 116.882 115.700 0.160 0.000 2.559 87 S HA 0.452 4.936 4.470 0.023 0.000 0.282 87 S C 0.743 175.512 174.600 0.282 0.000 1.336 87 S CA 0.614 58.930 58.200 0.193 0.000 1.037 87 S CB 1.192 64.489 63.200 0.162 0.000 0.853 87 S HN 0.688 nan 8.310 nan 0.000 0.523 88 S N 0.866 116.704 115.700 0.230 0.000 2.610 88 S HA 0.313 4.796 4.470 0.023 0.000 0.273 88 S C -0.171 174.602 174.600 0.288 0.000 1.274 88 S CA -0.824 57.492 58.200 0.192 0.000 1.023 88 S CB 0.868 64.141 63.200 0.122 0.000 0.962 88 S HN 0.468 nan 8.310 nan 0.000 0.523 89 V N 3.604 123.606 119.914 0.146 0.000 2.356 89 V HA 0.186 4.320 4.120 0.023 0.000 0.258 89 V C 0.602 176.788 176.094 0.154 0.000 1.065 89 V CA 0.054 62.434 62.300 0.135 0.000 0.935 89 V CB 0.145 31.874 31.823 -0.156 0.000 1.061 89 V HN 0.943 nan 8.190 nan 0.000 0.484 90 S N 2.788 118.630 115.700 0.238 0.000 2.541 90 S HA 0.127 4.611 4.470 0.023 0.000 0.219 90 S C 0.432 175.161 174.600 0.215 0.000 1.025 90 S CA 0.182 58.494 58.200 0.186 0.000 0.917 90 S CB -0.026 63.281 63.200 0.179 0.000 0.859 90 S HN 0.683 nan 8.310 nan 0.000 0.584 91 Y N 4.499 124.893 120.300 0.156 0.000 2.359 91 Y HA 0.435 4.993 4.550 0.014 0.000 0.330 91 Y C -0.304 175.695 175.900 0.165 0.000 1.143 91 Y CA -0.745 57.436 58.100 0.135 0.000 1.318 91 Y CB 0.241 38.766 38.460 0.108 0.000 1.234 91 Y HN 0.277 nan 8.280 nan 0.000 0.522 92 E N 2.824 122.659 120.200 -0.608 0.000 2.413 92 E HA 0.363 4.726 4.350 0.023 0.000 0.277 92 E C -1.852 174.370 176.600 -0.631 0.000 0.958 92 E CA -0.980 55.074 56.400 -0.577 0.000 0.779 92 E CB 1.338 30.992 29.700 -0.077 0.000 1.278 92 E HN 0.382 nan 8.360 nan 0.000 0.456 93 N N 1.097 119.508 118.700 -0.481 0.000 2.639 93 N HA 0.190 4.944 4.740 0.023 0.000 0.265 93 N C -1.958 173.464 175.510 -0.146 0.000 1.689 93 N CA -0.463 52.450 53.050 -0.227 0.000 0.813 93 N CB 0.106 38.491 38.487 -0.169 0.000 1.353 93 N HN 0.546 nan 8.380 nan 0.000 0.510 94 W N 1.036 122.272 121.300 -0.107 0.000 2.170 94 W HA 0.397 5.067 4.660 0.017 0.000 0.336 94 W C 0.923 177.400 176.519 -0.070 0.000 1.283 94 W CA -0.240 57.055 57.345 -0.083 0.000 1.224 94 W CB 0.632 30.041 29.460 -0.086 0.000 1.132 94 W HN 0.077 nan 8.180 nan 0.000 0.571 95 I N 2.553 123.261 120.570 0.230 0.000 2.395 95 I HA -0.049 4.135 4.170 0.023 0.000 0.289 95 I C 1.527 177.674 176.117 0.051 0.000 1.023 95 I CA -0.155 61.199 61.300 0.090 0.000 1.350 95 I CB 1.553 39.581 38.000 0.046 0.000 1.409 95 I HN 0.570 nan 8.210 nan 0.000 0.507 96 E N 5.613 125.784 120.200 -0.048 0.000 2.130 96 E HA -0.248 4.116 4.350 0.023 0.000 0.196 96 E C 1.853 178.164 176.600 -0.483 0.000 0.998 96 E CA 2.115 58.418 56.400 -0.162 0.000 0.806 96 E CB 0.116 29.746 29.700 -0.116 0.000 0.738 96 E HN 0.748 nan 8.360 nan 0.000 0.459 97 A N 0.243 122.701 122.820 -0.603 0.000 2.209 97 A HA -0.051 4.282 4.320 0.023 0.000 0.212 97 A C 1.640 179.048 177.584 -0.293 0.000 1.158 97 A CA 0.962 52.481 52.037 -0.863 0.000 0.742 97 A CB -0.263 18.431 19.000 -0.509 0.000 0.790 97 A HN 0.165 nan 8.150 nan 0.000 0.472 98 E N 0.198 120.340 120.200 -0.098 0.000 2.385 98 E HA 0.049 4.412 4.350 0.023 0.000 0.194 98 E C 0.085 176.705 176.600 0.033 0.000 1.013 98 E CA 0.192 56.639 56.400 0.079 0.000 0.866 98 E CB -0.033 29.826 29.700 0.264 0.000 0.832 98 E HN 0.327 nan 8.360 nan 0.000 0.500 99 S N 1.741 117.367 115.700 -0.124 0.000 2.494 99 S HA 0.136 4.619 4.470 0.023 0.000 0.312 99 S C 0.099 174.670 174.600 -0.047 0.000 1.121 99 S CA -0.071 57.964 58.200 -0.276 0.000 1.068 99 S CB -0.064 62.882 63.200 -0.423 0.000 1.141 99 S HN 0.025 nan 8.310 nan 0.000 0.527 100 K N 2.438 122.819 120.400 -0.031 0.000 2.222 100 K HA 0.113 4.447 4.320 0.023 0.000 0.243 100 K C 0.984 177.566 176.600 -0.030 0.000 1.160 100 K CA -0.202 56.104 56.287 0.031 0.000 1.090 100 K CB -0.074 32.451 32.500 0.042 0.000 1.694 100 K HN 0.520 nan 8.250 nan 0.000 0.361 101 T N -2.806 111.705 114.554 -0.072 0.000 3.186 101 T HA 0.180 4.544 4.350 0.023 0.000 0.257 101 T C 0.502 175.085 174.700 -0.195 0.000 1.029 101 T CA -0.470 61.545 62.100 -0.141 0.000 0.916 101 T CB -0.286 68.463 68.868 -0.197 0.000 1.041 101 T HN 0.243 nan 8.240 nan 0.000 0.562 102 c N 1.042 119.568 118.600 -0.123 0.000 2.614 102 c HA 0.788 5.371 4.570 0.023 0.000 0.320 102 c C -0.240 173.916 174.090 0.110 0.000 1.200 102 c CA -1.154 55.090 56.329 -0.142 0.000 1.700 102 c CB 1.396 43.776 42.510 -0.217 0.000 2.275 102 c HN 0.567 nan 8.230 nan 0.000 0.492 103 L N 1.632 122.963 121.223 0.179 0.000 2.333 103 L HA 0.897 5.250 4.340 0.023 0.000 0.269 103 L C 0.428 177.496 176.870 0.329 0.000 1.010 103 L CA -0.033 54.927 54.840 0.201 0.000 0.818 103 L CB 1.786 43.885 42.059 0.066 0.000 1.306 103 L HN 0.883 nan 8.230 nan 0.000 0.430 104 G N 1.173 110.108 108.800 0.225 0.000 2.708 104 G HA2 0.716 4.690 3.960 0.023 0.000 0.289 104 G HA3 0.716 4.690 3.960 0.023 0.000 0.289 104 G C -1.563 173.520 174.900 0.306 0.000 1.416 104 G CA -0.718 44.524 45.100 0.237 0.000 0.829 104 G HN 0.348 nan 8.290 nan 0.000 0.480 105 L N 0.082 121.513 121.223 0.347 0.000 2.334 105 L HA 0.749 5.103 4.340 0.023 0.000 0.272 105 L C -0.024 177.069 176.870 0.371 0.000 1.020 105 L CA -0.827 54.245 54.840 0.387 0.000 0.812 105 L CB 1.952 44.291 42.059 0.466 0.000 1.264 105 L HN 0.869 nan 8.230 nan 0.000 0.439 106 E N 0.309 120.546 120.200 0.061 0.000 2.390 106 E HA 0.278 4.642 4.350 0.023 0.000 0.277 106 E C -0.401 175.616 176.600 -0.971 0.000 0.939 106 E CA -0.949 55.294 56.400 -0.260 0.000 0.769 106 E CB 2.224 31.825 29.700 -0.165 0.000 1.251 106 E HN 0.412 nan 8.360 nan 0.000 0.450 107 K N 1.065 120.866 120.400 -0.998 0.000 2.063 107 K HA -0.268 4.066 4.320 0.023 0.000 0.208 107 K C 1.790 178.077 176.600 -0.521 0.000 1.048 107 K CA 2.188 57.913 56.287 -0.938 0.000 0.928 107 K CB -0.015 32.305 32.500 -0.300 0.000 0.713 107 K HN 0.648 nan 8.250 nan 0.000 0.442 108 E N -0.360 119.634 120.200 -0.344 0.000 2.187 108 E HA -0.182 4.182 4.350 0.023 0.000 0.199 108 E C 0.728 177.215 176.600 -0.188 0.000 1.004 108 E CA 1.915 58.190 56.400 -0.209 0.000 0.813 108 E CB 0.041 29.655 29.700 -0.143 0.000 0.736 108 E HN 0.481 nan 8.360 nan 0.000 0.468 109 T N -2.685 111.725 114.554 -0.240 0.000 3.132 109 T HA 0.168 4.532 4.350 0.023 0.000 0.274 109 T C -0.202 174.382 174.700 -0.194 0.000 1.011 109 T CA 0.096 62.096 62.100 -0.167 0.000 0.899 109 T CB 0.264 69.075 68.868 -0.096 0.000 1.089 109 T HN 0.076 nan 8.240 nan 0.000 0.543 110 D N 1.094 121.294 120.400 -0.333 0.000 2.981 110 D HA -0.206 4.447 4.640 0.023 0.000 0.223 110 D C 0.027 176.291 176.300 -0.060 0.000 1.151 110 D CA 0.702 54.565 54.000 -0.228 0.000 0.827 110 D CB -2.341 38.430 40.800 -0.050 0.000 1.101 110 D HN 0.587 nan 8.370 nan 0.000 0.426 111 F N -2.126 117.838 119.950 0.024 0.000 3.084 111 F HA -0.332 4.208 4.527 0.022 0.000 0.286 111 F C 1.577 177.421 175.800 0.073 0.000 0.855 111 F CA 1.351 59.383 58.000 0.053 0.000 1.091 111 F CB -2.166 36.845 39.000 0.018 0.000 1.177 111 F HN 0.219 nan 8.300 nan 0.000 0.542 112 R N -1.071 119.510 120.500 0.134 0.000 2.316 112 R HA 0.182 4.535 4.340 0.023 0.000 0.201 112 R C 0.631 176.954 176.300 0.039 0.000 0.888 112 R CA -0.010 56.147 56.100 0.095 0.000 1.041 112 R CB 0.453 30.772 30.300 0.032 0.000 1.115 112 R HN -0.057 nan 8.270 nan 0.000 0.559 113 K N 0.481 120.903 120.400 0.038 0.000 2.156 113 K HA 0.215 4.549 4.320 0.023 0.000 0.254 113 K C -0.928 175.802 176.600 0.218 0.000 0.950 113 K CA -0.543 55.728 56.287 -0.026 0.000 0.849 113 K CB 1.426 33.903 32.500 -0.038 0.000 1.100 113 K HN -0.110 nan 8.250 nan 0.000 0.434 114 W N 1.803 123.147 121.300 0.073 0.000 2.351 114 W HA 0.341 5.014 4.660 0.022 0.000 0.311 114 W C -0.030 176.537 176.519 0.079 0.000 1.168 114 W CA -0.907 56.495 57.345 0.094 0.000 1.200 114 W CB 0.227 29.741 29.460 0.090 0.000 1.221 114 W HN 0.002 nan 8.180 nan 0.000 0.519 115 V N 3.450 123.548 119.914 0.306 0.000 2.581 115 V HA 0.244 4.377 4.120 0.023 0.000 0.303 115 V C -0.100 176.054 176.094 0.100 0.000 1.041 115 V CA -1.153 61.256 62.300 0.181 0.000 0.907 115 V CB 1.635 33.576 31.823 0.196 0.000 0.994 115 V HN 0.334 nan 8.190 nan 0.000 0.442 116 N N 4.429 123.171 118.700 0.069 0.000 2.411 116 N HA 0.572 5.325 4.740 0.023 0.000 0.259 116 N C -0.563 174.934 175.510 -0.021 0.000 1.103 116 N CA -0.150 52.924 53.050 0.039 0.000 0.954 116 N CB 0.455 38.969 38.487 0.046 0.000 1.085 116 N HN 0.677 nan 8.380 nan 0.000 0.485 117 I N -1.640 118.923 120.570 -0.012 0.000 2.969 117 I HA 0.433 4.617 4.170 0.023 0.000 0.307 117 I C -0.933 175.276 176.117 0.154 0.000 1.149 117 I CA -1.361 59.922 61.300 -0.029 0.000 1.008 117 I CB 1.339 39.139 38.000 -0.333 0.000 1.232 117 I HN 0.276 nan 8.210 nan 0.000 0.435 118 Y N 2.978 123.317 120.300 0.064 0.000 2.569 118 Y HA 0.157 4.721 4.550 0.023 0.000 0.332 118 Y C 1.029 177.074 175.900 0.242 0.000 1.120 118 Y CA -0.849 57.309 58.100 0.095 0.000 1.416 118 Y CB 0.790 39.300 38.460 0.083 0.000 1.210 118 Y HN 0.775 nan 8.280 nan 0.000 0.528 119 c N 3.538 121.964 118.600 -0.290 0.000 2.403 119 c HA -0.142 4.441 4.570 0.023 0.000 0.282 119 c C 2.467 176.262 174.090 -0.491 0.000 1.297 119 c CA 1.457 57.555 56.329 -0.386 0.000 1.785 119 c CB -1.592 40.653 42.510 -0.442 0.000 1.963 119 c HN 1.096 nan 8.230 nan 0.000 0.507 120 G N -0.504 107.568 108.800 -1.213 0.000 3.026 120 G HA2 0.060 4.033 3.960 0.023 0.000 0.208 120 G HA3 0.060 4.033 3.960 0.023 0.000 0.208 120 G C 0.590 175.416 174.900 -0.124 0.000 1.169 120 G CA -0.067 44.606 45.100 -0.713 0.000 0.788 120 G HN 0.613 nan 8.290 nan 0.000 0.533 121 Q N -0.099 119.774 119.800 0.121 0.000 2.368 121 Q HA 0.253 4.607 4.340 0.023 0.000 0.237 121 Q C -0.277 175.979 176.000 0.427 0.000 0.987 121 Q CA 0.067 56.061 55.803 0.319 0.000 0.896 121 Q CB 0.811 29.715 28.738 0.277 0.000 1.241 121 Q HN 0.280 nan 8.270 nan 0.000 0.485 122 Q N 2.226 122.212 119.800 0.310 0.000 2.430 122 Q HA 0.292 4.645 4.340 0.023 0.000 0.245 122 Q C -1.188 174.974 176.000 0.269 0.000 1.021 122 Q CA -0.104 55.892 55.803 0.322 0.000 0.867 122 Q CB 0.819 29.705 28.738 0.247 0.000 1.210 122 Q HN 0.485 nan 8.270 nan 0.000 0.487 123 N N 2.373 121.189 118.700 0.194 0.000 2.321 123 N HA 0.506 5.259 4.740 0.023 0.000 0.290 123 N C -2.694 172.763 175.510 -0.088 0.000 1.212 123 N CA -1.633 51.325 53.050 -0.152 0.000 0.767 123 N CB 2.220 40.252 38.487 -0.757 0.000 1.494 123 N HN 0.245 nan 8.380 nan 0.000 0.479 124 P HA 0.302 nan 4.420 nan 0.000 0.275 124 P C -1.332 176.040 177.300 0.120 0.000 1.266 124 P CA -0.060 62.890 63.100 -0.249 0.000 0.793 124 P CB 0.580 31.994 31.700 -0.477 0.000 1.074 125 F N -3.379 116.560 119.950 -0.020 0.000 2.877 125 F HA 0.652 5.193 4.527 0.023 0.000 0.319 125 F C -1.859 173.993 175.800 0.086 0.000 1.174 125 F CA -1.342 56.696 58.000 0.063 0.000 0.903 125 F CB 0.417 39.471 39.000 0.090 0.000 1.357 125 F HN 0.003 nan 8.300 nan 0.000 0.472 126 V N 0.906 120.997 119.914 0.295 0.000 2.604 126 V HA 0.571 4.705 4.120 0.023 0.000 0.305 126 V C -0.760 175.534 176.094 0.333 0.000 1.043 126 V CA -0.691 61.740 62.300 0.218 0.000 0.888 126 V CB 1.642 33.560 31.823 0.159 0.000 0.995 126 V HN 1.066 nan 8.190 nan 0.000 0.429 127 c N 3.388 122.182 118.600 0.324 0.000 2.435 127 c HA 0.702 5.285 4.570 0.023 0.000 0.333 127 c C 0.010 174.275 174.090 0.292 0.000 1.202 127 c CA -0.542 55.972 56.329 0.308 0.000 1.830 127 c CB 1.153 43.892 42.510 0.382 0.000 2.326 127 c HN 0.967 nan 8.230 nan 0.000 0.507 128 E N 0.971 121.307 120.200 0.227 0.000 2.272 128 E HA 0.723 5.087 4.350 0.023 0.000 0.269 128 E C -1.040 175.629 176.600 0.115 0.000 0.877 128 E CA -0.230 56.184 56.400 0.024 0.000 0.755 128 E CB 1.894 31.490 29.700 -0.173 0.000 1.192 128 E HN 0.881 nan 8.360 nan 0.000 0.422 129 A N 0.000 122.887 122.820 0.111 0.000 2.254 129 A HA 0.000 4.334 4.320 0.023 0.000 0.244 129 A CA 0.000 52.109 52.037 0.121 0.000 0.836 129 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486