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 1kiq_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LSASVGETVT ITcRASGNIH NYLAWYQQKQ GKSPQLLVYY DATA SEQUENCE TTTLADGVPS RFSGSGSGTQ YSLKINSLQP EDFGSYYcQH FWSTPRTFGG DATA SEQUENCE GTKLEIK 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 0.000 176.326 176.300 0.043 0.000 2.045 1 D CA 0.000 54.032 54.000 0.053 0.000 0.868 1 D CB 0.000 40.835 40.800 0.058 0.000 0.688 2 I N 1.205 121.796 120.570 0.035 0.000 2.396 2 I HA 0.228 4.400 4.170 0.003 0.000 0.289 2 I C 0.055 176.183 176.117 0.018 0.000 1.056 2 I CA -0.428 60.840 61.300 -0.054 0.000 1.365 2 I CB 0.874 38.698 38.000 -0.293 0.000 1.407 2 I HN -0.035 nan 8.210 nan 0.000 0.509 3 V N 7.908 127.835 119.914 0.021 0.000 2.612 3 V HA 0.417 4.539 4.120 0.003 0.000 0.301 3 V C 0.077 176.201 176.094 0.051 0.000 1.046 3 V CA -0.626 61.706 62.300 0.053 0.000 0.946 3 V CB 1.988 33.838 31.823 0.046 0.000 1.003 3 V HN 0.459 nan 8.190 nan 0.000 0.459 4 L N 3.269 124.538 121.223 0.077 0.000 2.322 4 L HA 0.534 4.876 4.340 0.003 0.000 0.281 4 L C -0.012 176.910 176.870 0.087 0.000 1.014 4 L CA -0.218 54.667 54.840 0.076 0.000 0.815 4 L CB 2.007 44.109 42.059 0.073 0.000 1.247 4 L HN 0.558 nan 8.230 nan 0.000 0.421 5 T N 2.625 117.230 114.554 0.085 0.000 2.853 5 T HA 0.252 4.603 4.350 0.003 0.000 0.317 5 T C -0.361 174.404 174.700 0.110 0.000 1.059 5 T CA -0.305 61.847 62.100 0.088 0.000 0.954 5 T CB 0.855 69.764 68.868 0.069 0.000 0.994 5 T HN 0.479 nan 8.240 nan 0.000 0.479 6 Q N 2.650 122.526 119.800 0.126 0.000 2.230 6 Q HA 0.631 4.973 4.340 0.003 0.000 0.253 6 Q C -0.592 175.487 176.000 0.131 0.000 0.919 6 Q CA -0.531 55.367 55.803 0.159 0.000 0.908 6 Q CB 0.809 29.659 28.738 0.188 0.000 1.245 6 Q HN 0.765 nan 8.270 nan 0.000 0.437 7 S N 3.042 118.822 115.700 0.133 0.000 2.550 7 S HA 0.698 5.170 4.470 0.003 0.000 0.270 7 S C -2.918 171.730 174.600 0.081 0.000 1.145 7 S CA -1.261 56.994 58.200 0.092 0.000 0.852 7 S CB 1.968 65.209 63.200 0.069 0.000 1.119 7 S HN 0.522 nan 8.310 nan 0.000 0.465 8 P HA 0.426 nan 4.420 nan 0.000 0.278 8 P C 0.698 178.030 177.300 0.053 0.000 1.266 8 P CA -0.464 62.663 63.100 0.045 0.000 0.807 8 P CB 0.942 32.658 31.700 0.027 0.000 1.094 9 A N 0.521 123.371 122.820 0.050 0.000 1.969 9 A HA 0.020 4.342 4.320 0.003 0.000 0.218 9 A C 1.304 178.915 177.584 0.046 0.000 1.169 9 A CA 1.556 53.624 52.037 0.051 0.000 0.635 9 A CB -0.634 18.395 19.000 0.049 0.000 0.810 9 A HN 0.608 nan 8.150 nan 0.000 0.445 10 S N -2.170 113.555 115.700 0.042 0.000 2.579 10 S HA 0.695 5.167 4.470 0.003 0.000 0.272 10 S C -1.514 173.109 174.600 0.038 0.000 1.141 10 S CA -0.520 57.707 58.200 0.045 0.000 0.843 10 S CB 1.330 64.557 63.200 0.046 0.000 1.122 10 S HN 0.563 nan 8.310 nan 0.000 0.468 11 L N 2.308 123.558 121.223 0.045 0.000 2.493 11 L HA 0.645 4.987 4.340 0.003 0.000 0.265 11 L C -1.264 175.645 176.870 0.065 0.000 0.954 11 L CA -0.176 54.684 54.840 0.033 0.000 0.844 11 L CB 2.233 44.291 42.059 -0.002 0.000 1.302 11 L HN 0.706 nan 8.230 nan 0.000 0.405 12 S N 3.159 118.895 115.700 0.060 0.000 2.449 12 S HA 0.942 5.414 4.470 0.003 0.000 0.310 12 S C -0.537 174.117 174.600 0.091 0.000 1.096 12 S CA -0.394 57.859 58.200 0.089 0.000 1.095 12 S CB 1.749 64.982 63.200 0.056 0.000 1.007 12 S HN 0.771 nan 8.310 nan 0.000 0.474 13 A N 2.238 125.158 122.820 0.167 0.000 2.609 13 A HA 0.862 5.184 4.320 0.003 0.000 0.291 13 A C -0.728 176.995 177.584 0.232 0.000 1.096 13 A CA -0.814 51.304 52.037 0.136 0.000 0.684 13 A CB 1.245 20.277 19.000 0.052 0.000 1.282 13 A HN 0.611 nan 8.150 nan 0.000 0.412 14 S N -0.357 115.431 115.700 0.147 0.000 2.593 14 S HA 0.564 5.036 4.470 0.003 0.000 0.297 14 S C -0.023 174.671 174.600 0.156 0.000 1.112 14 S CA -0.628 57.665 58.200 0.154 0.000 1.043 14 S CB 1.583 64.823 63.200 0.067 0.000 1.054 14 S HN 0.797 nan 8.310 nan 0.000 0.516 15 V N 2.256 122.284 119.914 0.189 0.000 2.617 15 V HA 0.350 4.472 4.120 0.003 0.000 0.304 15 V C 1.513 177.632 176.094 0.041 0.000 1.040 15 V CA 1.730 64.108 62.300 0.131 0.000 1.149 15 V CB -0.094 31.808 31.823 0.131 0.000 0.914 15 V HN 1.319 nan 8.190 nan 0.000 0.487 16 G N 3.320 112.115 108.800 -0.008 0.000 2.232 16 G HA2 -0.185 3.777 3.960 0.003 0.000 0.226 16 G HA3 -0.185 3.777 3.960 0.003 0.000 0.226 16 G C 0.140 175.010 174.900 -0.051 0.000 0.996 16 G CA 0.143 45.225 45.100 -0.030 0.000 0.626 16 G HN 0.650 nan 8.290 nan 0.000 0.509 17 E N 0.564 120.733 120.200 -0.051 0.000 2.391 17 E HA 0.505 4.856 4.350 0.003 0.000 0.255 17 E C -0.304 176.226 176.600 -0.117 0.000 1.187 17 E CA 0.376 56.735 56.400 -0.068 0.000 0.941 17 E CB 0.602 30.273 29.700 -0.049 0.000 1.010 17 E HN 0.118 nan 8.360 nan 0.000 0.458 18 T N 1.088 115.572 114.554 -0.116 0.000 2.807 18 T HA 0.427 4.779 4.350 0.003 0.000 0.279 18 T C -0.586 174.024 174.700 -0.151 0.000 0.993 18 T CA -0.713 61.297 62.100 -0.150 0.000 0.970 18 T CB 1.013 69.805 68.868 -0.127 0.000 0.950 18 T HN 0.339 nan 8.240 nan 0.000 0.441 19 V N 1.037 120.832 119.914 -0.199 0.000 3.046 19 V HA 0.956 5.078 4.120 0.003 0.000 0.316 19 V C -0.546 175.421 176.094 -0.212 0.000 1.104 19 V CA -0.753 61.434 62.300 -0.190 0.000 1.006 19 V CB 2.239 33.932 31.823 -0.216 0.000 1.058 19 V HN 0.773 nan 8.190 nan 0.000 0.440 20 T N 3.329 117.776 114.554 -0.179 0.000 2.879 20 T HA 0.694 5.046 4.350 0.003 0.000 0.290 20 T C -0.611 173.993 174.700 -0.160 0.000 0.993 20 T CA -0.087 61.907 62.100 -0.178 0.000 0.975 20 T CB 1.115 69.910 68.868 -0.121 0.000 0.981 20 T HN 0.685 nan 8.240 nan 0.000 0.439 21 I N 3.150 123.590 120.570 -0.215 0.000 2.441 21 I HA 0.550 4.722 4.170 0.003 0.000 0.295 21 I C 0.544 176.672 176.117 0.018 0.000 0.994 21 I CA -0.793 60.437 61.300 -0.115 0.000 1.144 21 I CB 2.148 40.036 38.000 -0.187 0.000 1.314 21 I HN 0.657 nan 8.210 nan 0.000 0.445 22 T N 1.637 116.295 114.554 0.173 0.000 2.908 22 T HA 0.634 4.986 4.350 0.003 0.000 0.290 22 T C -0.877 174.044 174.700 0.369 0.000 1.034 22 T CA -0.638 61.626 62.100 0.273 0.000 1.010 22 T CB 1.607 70.559 68.868 0.141 0.000 1.068 22 T HN 0.595 nan 8.240 nan 0.000 0.481 23 c N 2.309 121.142 118.600 0.388 0.000 2.432 23 c HA 0.719 5.291 4.570 0.003 0.000 0.334 23 c C -0.080 174.149 174.090 0.232 0.000 1.155 23 c CA -0.834 55.650 56.329 0.259 0.000 1.335 23 c CB 0.793 43.365 42.510 0.103 0.000 1.964 23 c HN 1.089 nan 8.230 nan 0.000 0.444 24 R N 2.641 123.233 120.500 0.153 0.000 2.387 24 R HA 0.733 5.075 4.340 0.003 0.000 0.314 24 R C -0.341 176.017 176.300 0.095 0.000 0.958 24 R CA -0.109 56.060 56.100 0.115 0.000 0.846 24 R CB 1.099 31.438 30.300 0.064 0.000 1.147 24 R HN 0.839 nan 8.270 nan 0.000 0.447 25 A N 2.361 125.240 122.820 0.099 0.000 2.310 25 A HA 0.235 4.557 4.320 0.003 0.000 0.299 25 A C 0.929 178.514 177.584 0.002 0.000 1.147 25 A CA -0.352 51.709 52.037 0.040 0.000 0.818 25 A CB 1.048 20.066 19.000 0.029 0.000 1.096 25 A HN 0.970 nan 8.150 nan 0.000 0.495 26 S N 1.321 117.014 115.700 -0.012 0.000 2.547 26 S HA 0.302 4.774 4.470 0.003 0.000 0.235 26 S C 0.807 175.388 174.600 -0.031 0.000 0.980 26 S CA 0.547 58.740 58.200 -0.013 0.000 0.941 26 S CB -0.336 62.862 63.200 -0.002 0.000 0.763 26 S HN 1.676 nan 8.310 nan 0.000 0.532 27 G N 0.610 109.375 108.800 -0.059 0.000 2.692 27 G HA2 0.437 4.399 3.960 0.003 0.000 0.291 27 G HA3 0.437 4.399 3.960 0.003 0.000 0.291 27 G C -1.591 173.225 174.900 -0.140 0.000 1.423 27 G CA -1.011 44.044 45.100 -0.076 0.000 0.843 27 G HN 0.084 nan 8.290 nan 0.000 0.486 28 N N 0.357 118.932 118.700 -0.208 0.000 2.440 28 N HA 0.035 4.777 4.740 0.003 0.000 0.265 28 N C 1.396 176.556 175.510 -0.584 0.000 1.239 28 N CA -0.245 52.562 53.050 -0.404 0.000 0.909 28 N CB 0.485 38.632 38.487 -0.567 0.000 1.066 28 N HN 0.532 nan 8.380 nan 0.000 0.474 29 I N 0.024 120.340 120.570 -0.423 0.000 3.956 29 I HA 0.198 4.369 4.170 0.003 0.000 0.333 29 I C -0.252 175.713 176.117 -0.252 0.000 1.302 29 I CA -0.276 60.819 61.300 -0.341 0.000 1.122 29 I CB -0.290 37.648 38.000 -0.103 0.000 1.013 29 I HN 0.462 nan 8.210 nan 0.000 0.405 30 H N 2.407 121.268 119.070 -0.348 0.000 2.713 30 H HA -0.205 4.353 4.556 0.003 0.000 0.311 30 H C 0.261 175.564 175.328 -0.042 0.000 1.175 30 H CA 0.946 56.862 56.048 -0.220 0.000 1.143 30 H CB -2.065 27.389 29.762 -0.513 0.000 1.434 30 H HN 0.828 nan 8.280 nan 0.000 0.418 31 N N -2.664 116.023 118.700 -0.020 0.000 2.936 31 N HA -0.246 4.495 4.740 0.003 0.000 0.236 31 N C -0.645 174.591 175.510 -0.456 0.000 0.930 31 N CA 0.988 53.843 53.050 -0.325 0.000 0.966 31 N CB -1.007 37.032 38.487 -0.748 0.000 1.090 31 N HN 0.427 nan 8.380 nan 0.000 0.592 32 Y N 1.027 121.344 120.300 0.028 0.000 2.636 32 Y HA 0.462 5.014 4.550 0.003 0.000 0.334 32 Y C -0.010 175.973 175.900 0.139 0.000 1.286 32 Y CA -0.132 58.123 58.100 0.258 0.000 1.688 32 Y CB 0.277 39.043 38.460 0.511 0.000 1.662 32 Y HN 0.134 nan 8.280 nan 0.000 0.465 33 L N 1.705 122.935 121.223 0.011 0.000 2.436 33 L HA 0.918 5.260 4.340 0.003 0.000 0.268 33 L C -0.985 175.860 176.870 -0.043 0.000 0.974 33 L CA -0.497 54.272 54.840 -0.119 0.000 0.826 33 L CB 1.525 43.206 42.059 -0.630 0.000 1.291 33 L HN 0.299 nan 8.230 nan 0.000 0.406 34 A N 3.219 126.028 122.820 -0.019 0.000 2.384 34 A HA 0.872 5.193 4.320 0.003 0.000 0.312 34 A C -2.103 175.289 177.584 -0.320 0.000 1.113 34 A CA -0.463 51.543 52.037 -0.051 0.000 0.779 34 A CB 0.971 20.029 19.000 0.096 0.000 1.307 34 A HN 0.713 nan 8.150 nan 0.000 0.436 35 W N -0.314 120.872 121.300 -0.190 0.000 2.785 35 W HA 0.661 5.323 4.660 0.004 0.000 0.333 35 W C -1.282 175.035 176.519 -0.337 0.000 1.062 35 W CA 0.004 57.298 57.345 -0.084 0.000 1.233 35 W CB 1.613 31.106 29.460 0.055 0.000 1.413 35 W HN 0.629 nan 8.180 nan 0.000 0.489 36 Y N 0.941 121.519 120.300 0.464 0.000 2.562 36 Y HA 0.463 5.014 4.550 0.003 0.000 0.343 36 Y C -0.088 175.914 175.900 0.171 0.000 1.025 36 Y CA -1.377 56.894 58.100 0.285 0.000 1.082 36 Y CB 2.107 40.732 38.460 0.275 0.000 1.264 36 Y HN 0.301 nan 8.280 nan 0.000 0.478 37 Q N 2.189 122.061 119.800 0.120 0.000 2.340 37 Q HA 0.386 4.728 4.340 0.003 0.000 0.268 37 Q C -1.673 174.282 176.000 -0.076 0.000 1.031 37 Q CA -0.900 54.740 55.803 -0.273 0.000 0.804 37 Q CB 2.101 30.622 28.738 -0.363 0.000 1.286 37 Q HN 0.813 nan 8.270 nan 0.000 0.448 38 Q N 3.489 123.232 119.800 -0.095 0.000 2.325 38 Q HA 0.397 4.738 4.340 0.003 0.000 0.270 38 Q C -1.487 174.505 176.000 -0.013 0.000 1.020 38 Q CA -0.531 55.281 55.803 0.014 0.000 0.785 38 Q CB 1.604 30.421 28.738 0.131 0.000 1.259 38 Q HN 0.514 nan 8.270 nan 0.000 0.452 39 K N 1.914 122.319 120.400 0.007 0.000 2.098 39 K HA 0.254 4.576 4.320 0.003 0.000 0.258 39 K C -0.478 176.144 176.600 0.037 0.000 0.973 39 K CA -0.833 55.472 56.287 0.030 0.000 0.898 39 K CB 1.095 33.619 32.500 0.040 0.000 1.057 39 K HN 0.512 nan 8.250 nan 0.000 0.447 40 Q N 0.725 120.553 119.800 0.047 0.000 2.320 40 Q HA -0.047 4.295 4.340 0.003 0.000 0.311 40 Q C 0.771 176.788 176.000 0.028 0.000 1.083 40 Q CA 1.477 57.304 55.803 0.039 0.000 1.001 40 Q CB 0.281 29.043 28.738 0.041 0.000 1.074 40 Q HN 0.946 nan 8.270 nan 0.000 0.379 41 G N 2.576 111.389 108.800 0.021 0.000 2.168 41 G HA2 -0.254 3.708 3.960 0.003 0.000 0.257 41 G HA3 -0.254 3.708 3.960 0.003 0.000 0.257 41 G C 0.050 174.955 174.900 0.008 0.000 0.997 41 G CA 0.586 45.693 45.100 0.012 0.000 0.708 41 G HN 0.423 nan 8.290 nan 0.000 0.520 42 K N -0.304 120.101 120.400 0.009 0.000 2.349 42 K HA 0.779 5.101 4.320 0.003 0.000 0.243 42 K C 0.275 176.871 176.600 -0.006 0.000 1.058 42 K CA -0.637 55.653 56.287 0.005 0.000 0.871 42 K CB 1.028 33.536 32.500 0.014 0.000 1.337 42 K HN 0.115 nan 8.250 nan 0.000 0.469 43 S N 1.452 117.146 115.700 -0.009 0.000 2.672 43 S HA 0.513 4.985 4.470 0.003 0.000 0.276 43 S C -2.320 172.274 174.600 -0.010 0.000 1.207 43 S CA -1.076 57.108 58.200 -0.027 0.000 1.002 43 S CB 0.710 63.897 63.200 -0.023 0.000 0.998 43 S HN 0.284 nan 8.310 nan 0.000 0.542 44 P HA 0.181 nan 4.420 nan 0.000 0.269 44 P C -0.845 176.516 177.300 0.102 0.000 1.215 44 P CA -0.242 62.870 63.100 0.020 0.000 0.780 44 P CB 0.369 31.988 31.700 -0.135 0.000 0.898 45 Q N 1.854 121.773 119.800 0.197 0.000 2.347 45 Q HA 0.422 4.764 4.340 0.003 0.000 0.271 45 Q C -1.408 174.764 176.000 0.287 0.000 1.064 45 Q CA -1.064 54.853 55.803 0.190 0.000 0.800 45 Q CB 1.571 30.358 28.738 0.082 0.000 1.304 45 Q HN 0.269 nan 8.270 nan 0.000 0.438 46 L N 4.425 125.808 121.223 0.267 0.000 2.416 46 L HA 0.137 4.479 4.340 0.003 0.000 0.272 46 L C -0.417 176.458 176.870 0.008 0.000 1.161 46 L CA 0.715 55.627 54.840 0.119 0.000 0.845 46 L CB 0.457 42.599 42.059 0.138 0.000 1.119 46 L HN 0.922 nan 8.230 nan 0.000 0.464 47 L N 4.381 125.567 121.223 -0.061 0.000 2.515 47 L HA 0.345 4.687 4.340 0.003 0.000 0.202 47 L C -0.383 176.463 176.870 -0.039 0.000 1.056 47 L CA -0.022 54.755 54.840 -0.104 0.000 0.847 47 L CB 0.340 42.292 42.059 -0.179 0.000 1.131 47 L HN 0.384 nan 8.230 nan 0.000 0.484 48 V N -0.054 119.881 119.914 0.035 0.000 2.808 48 V HA 0.360 4.482 4.120 0.003 0.000 0.308 48 V C -1.417 174.742 176.094 0.109 0.000 1.099 48 V CA -0.748 61.586 62.300 0.056 0.000 0.920 48 V CB 1.853 33.777 31.823 0.168 0.000 1.014 48 V HN 0.224 nan 8.190 nan 0.000 0.425 49 Y N 2.023 122.348 120.300 0.041 0.000 2.570 49 Y HA 0.762 5.314 4.550 0.003 0.000 0.345 49 Y C -0.290 175.662 175.900 0.086 0.000 1.014 49 Y CA -2.271 55.840 58.100 0.019 0.000 1.063 49 Y CB 0.762 39.199 38.460 -0.038 0.000 1.272 49 Y HN 0.568 nan 8.280 nan 0.000 0.477 50 Y N 2.319 122.679 120.300 0.101 0.000 3.037 50 Y HA -0.331 4.221 4.550 0.003 0.000 0.204 50 Y C 1.053 176.915 175.900 -0.063 0.000 1.275 50 Y CA 1.439 59.511 58.100 -0.047 0.000 1.066 50 Y CB -1.706 36.730 38.460 -0.039 0.000 1.305 50 Y HN 1.082 nan 8.280 nan 0.000 0.499 51 T N -2.465 112.023 114.554 -0.111 0.000 12.278 51 T HA -0.389 3.963 4.350 0.003 0.000 0.418 51 T C 1.035 175.767 174.700 0.052 0.000 1.446 51 T CA 3.336 65.427 62.100 -0.015 0.000 2.394 51 T CB -1.305 67.519 68.868 -0.072 0.000 2.852 51 T HN 1.080 nan 8.240 nan 0.000 0.835 52 T N -1.170 113.363 114.554 -0.035 0.000 3.040 52 T HA 0.358 4.710 4.350 0.003 0.000 0.266 52 T C 0.425 175.057 174.700 -0.114 0.000 1.005 52 T CA 0.476 62.553 62.100 -0.038 0.000 0.906 52 T CB 0.465 69.314 68.868 -0.031 0.000 1.082 52 T HN 0.466 nan 8.240 nan 0.000 0.531 53 T N 3.681 118.078 114.554 -0.262 0.000 2.743 53 T HA 0.574 4.926 4.350 0.003 0.000 0.293 53 T C -0.356 174.068 174.700 -0.460 0.000 0.945 53 T CA -0.565 61.258 62.100 -0.462 0.000 1.030 53 T CB 0.932 69.293 68.868 -0.845 0.000 0.912 53 T HN 0.065 nan 8.240 nan 0.000 0.483 54 L N 3.275 124.364 121.223 -0.224 0.000 2.380 54 L HA 0.493 4.835 4.340 0.003 0.000 0.273 54 L C 0.915 177.765 176.870 -0.033 0.000 1.138 54 L CA 0.025 54.803 54.840 -0.102 0.000 0.832 54 L CB 0.154 42.197 42.059 -0.026 0.000 1.124 54 L HN 0.816 nan 8.230 nan 0.000 0.454 55 A N 2.628 125.476 122.820 0.047 0.000 2.386 55 A HA 0.194 4.516 4.320 0.003 0.000 0.246 55 A C -0.068 177.570 177.584 0.090 0.000 1.089 55 A CA -0.580 51.549 52.037 0.154 0.000 0.790 55 A CB -0.037 19.035 19.000 0.119 0.000 1.042 55 A HN 0.708 nan 8.150 nan 0.000 0.497 56 D N -0.100 120.358 120.400 0.097 0.000 2.455 56 D HA 0.369 5.011 4.640 0.003 0.000 0.241 56 D C 1.333 177.660 176.300 0.045 0.000 1.138 56 D CA 1.887 55.925 54.000 0.064 0.000 0.877 56 D CB 0.783 41.616 40.800 0.056 0.000 1.187 56 D HN 1.088 nan 8.370 nan 0.000 0.451 57 G N 1.172 109.996 108.800 0.040 0.000 2.205 57 G HA2 -0.273 3.689 3.960 0.003 0.000 0.261 57 G HA3 -0.273 3.689 3.960 0.003 0.000 0.261 57 G C 0.396 175.317 174.900 0.035 0.000 0.980 57 G CA 0.214 45.336 45.100 0.036 0.000 0.632 57 G HN 0.509 nan 8.290 nan 0.000 0.533 58 V N 3.836 123.765 119.914 0.025 0.000 2.488 58 V HA 0.429 4.551 4.120 0.003 0.000 0.277 58 V C -0.770 175.373 176.094 0.081 0.000 1.046 58 V CA -1.074 61.232 62.300 0.010 0.000 0.986 58 V CB 1.253 33.036 31.823 -0.066 0.000 0.989 58 V HN 0.314 nan 8.190 nan 0.000 0.475 59 P HA 0.109 nan 4.420 nan 0.000 0.271 59 P C 0.637 178.059 177.300 0.202 0.000 1.218 59 P CA -0.223 62.981 63.100 0.174 0.000 0.780 59 P CB 0.821 32.639 31.700 0.196 0.000 0.901 60 S N 1.800 117.564 115.700 0.106 0.000 2.595 60 S HA -0.132 4.340 4.470 0.003 0.000 0.235 60 S C 1.526 176.149 174.600 0.039 0.000 0.974 60 S CA 0.191 58.433 58.200 0.071 0.000 0.942 60 S CB -0.802 62.416 63.200 0.031 0.000 0.766 60 S HN 0.611 nan 8.310 nan 0.000 0.536 61 R N 0.047 120.555 120.500 0.014 0.000 2.189 61 R HA 0.124 4.466 4.340 0.003 0.000 0.218 61 R C -0.299 175.860 176.300 -0.235 0.000 1.074 61 R CA 0.376 56.391 56.100 -0.142 0.000 0.991 61 R CB -0.546 29.612 30.300 -0.237 0.000 0.883 61 R HN 0.386 nan 8.270 nan 0.000 0.457 62 F N 2.197 122.103 119.950 -0.072 0.000 2.410 62 F HA 0.254 4.782 4.527 0.003 0.000 0.348 62 F C 0.435 176.171 175.800 -0.106 0.000 1.106 62 F CA -0.131 57.808 58.000 -0.101 0.000 1.163 62 F CB 1.569 40.531 39.000 -0.065 0.000 1.129 62 F HN 0.084 nan 8.300 nan 0.000 0.516 63 S N 1.655 117.372 115.700 0.027 0.000 2.546 63 S HA 0.827 5.298 4.470 0.003 0.000 0.272 63 S C -0.691 173.868 174.600 -0.068 0.000 1.140 63 S CA -0.821 57.368 58.200 -0.018 0.000 0.920 63 S CB 1.453 64.629 63.200 -0.040 0.000 1.083 63 S HN 0.913 nan 8.310 nan 0.000 0.476 64 G N 0.841 109.620 108.800 -0.035 0.000 2.441 64 G HA2 0.722 4.684 3.960 0.003 0.000 0.334 64 G HA3 0.722 4.684 3.960 0.003 0.000 0.334 64 G C -0.855 174.066 174.900 0.035 0.000 1.161 64 G CA -0.743 44.353 45.100 -0.007 0.000 0.935 64 G HN 0.871 nan 8.290 nan 0.000 0.488 65 S N -1.861 113.894 115.700 0.092 0.000 2.638 65 S HA 0.949 5.420 4.470 0.003 0.000 0.274 65 S C -0.079 174.597 174.600 0.126 0.000 1.157 65 S CA 0.218 58.458 58.200 0.068 0.000 0.826 65 S CB 1.952 65.153 63.200 0.001 0.000 1.139 65 S HN 2.127 nan 8.310 nan 0.000 0.474 66 G N 0.519 109.312 108.800 -0.012 0.000 2.340 66 G HA2 0.404 4.366 3.960 0.003 0.000 0.527 66 G HA3 0.404 4.366 3.960 0.003 0.000 0.527 66 G C -1.326 173.402 174.900 -0.287 0.000 1.381 66 G CA -0.340 44.604 45.100 -0.261 0.000 1.001 66 G HN 0.878 nan 8.290 nan 0.000 0.626 67 S N -1.382 113.974 115.700 -0.574 0.000 2.588 67 S HA 0.818 5.290 4.470 0.003 0.000 0.269 67 S C 1.137 175.488 174.600 -0.415 0.000 1.157 67 S CA 0.879 58.892 58.200 -0.311 0.000 0.824 67 S CB 1.160 64.245 63.200 -0.192 0.000 1.126 67 S HN 2.766 nan 8.310 nan 0.000 0.464 68 G N 2.045 110.720 108.800 -0.208 0.000 2.879 68 G HA2 -0.419 3.543 3.960 0.003 0.000 0.353 68 G HA3 -0.419 3.543 3.960 0.003 0.000 0.353 68 G C 0.956 175.762 174.900 -0.156 0.000 1.182 68 G CA 2.420 47.390 45.100 -0.217 0.000 0.957 68 G HN 1.607 nan 8.290 nan 0.000 0.587 69 T N -2.760 111.664 114.554 -0.217 0.000 3.004 69 T HA 0.538 4.890 4.350 0.003 0.000 0.266 69 T C 0.609 175.225 174.700 -0.141 0.000 0.986 69 T CA 1.183 63.229 62.100 -0.090 0.000 0.902 69 T CB 0.841 69.667 68.868 -0.070 0.000 1.118 69 T HN 0.649 nan 8.240 nan 0.000 0.522 70 Q N 0.606 120.162 119.800 -0.407 0.000 2.331 70 Q HA 0.604 4.946 4.340 0.003 0.000 0.267 70 Q C -2.054 173.616 176.000 -0.549 0.000 1.006 70 Q CA -0.762 54.873 55.803 -0.280 0.000 0.818 70 Q CB 1.018 29.656 28.738 -0.166 0.000 1.276 70 Q HN 0.486 nan 8.270 nan 0.000 0.450 71 Y N 0.641 120.995 120.300 0.090 0.000 2.477 71 Y HA 0.684 5.236 4.550 0.002 0.000 0.347 71 Y C -0.381 175.703 175.900 0.307 0.000 0.981 71 Y CA -0.702 57.504 58.100 0.176 0.000 1.033 71 Y CB 2.714 41.286 38.460 0.187 0.000 1.245 71 Y HN 0.540 nan 8.280 nan 0.000 0.455 72 S N 2.714 118.631 115.700 0.362 0.000 2.548 72 S HA 0.644 5.116 4.470 0.003 0.000 0.286 72 S C -1.816 172.721 174.600 -0.105 0.000 1.098 72 S CA -0.713 57.583 58.200 0.160 0.000 0.930 72 S CB 2.084 65.291 63.200 0.011 0.000 1.070 72 S HN 0.510 nan 8.310 nan 0.000 0.480 73 L N 2.662 123.551 121.223 -0.556 0.000 2.319 73 L HA 0.611 4.953 4.340 0.003 0.000 0.281 73 L C -0.588 176.002 176.870 -0.467 0.000 1.005 73 L CA -0.234 54.112 54.840 -0.823 0.000 0.828 73 L CB 1.022 42.111 42.059 -1.617 0.000 1.227 73 L HN 0.650 nan 8.230 nan 0.000 0.415 74 K N 5.692 125.907 120.400 -0.308 0.000 2.206 74 K HA 0.599 4.921 4.320 0.003 0.000 0.264 74 K C -1.252 175.176 176.600 -0.288 0.000 0.967 74 K CA -0.496 55.638 56.287 -0.255 0.000 0.844 74 K CB 0.971 33.364 32.500 -0.179 0.000 1.099 74 K HN 0.711 nan 8.250 nan 0.000 0.441 75 I N 4.074 124.431 120.570 -0.356 0.000 2.359 75 I HA 0.191 4.362 4.170 0.003 0.000 0.284 75 I C -0.588 175.296 176.117 -0.388 0.000 1.018 75 I CA -0.787 60.209 61.300 -0.508 0.000 1.173 75 I CB 1.457 39.080 38.000 -0.628 0.000 1.326 75 I HN 0.632 nan 8.210 nan 0.000 0.462 76 N N 4.013 122.510 118.700 -0.340 0.000 2.499 76 N HA 0.184 4.926 4.740 0.003 0.000 0.281 76 N C -0.209 175.160 175.510 -0.235 0.000 1.098 76 N CA -0.175 52.734 53.050 -0.236 0.000 0.979 76 N CB 0.841 39.224 38.487 -0.173 0.000 1.121 76 N HN 0.551 nan 8.380 nan 0.000 0.466 77 S N 1.071 116.665 115.700 -0.177 0.000 3.386 77 S HA -0.183 4.288 4.470 0.003 0.000 0.403 77 S C 0.007 174.503 174.600 -0.173 0.000 0.893 77 S CA -0.129 57.986 58.200 -0.142 0.000 1.336 77 S CB -1.155 61.983 63.200 -0.104 0.000 0.925 77 S HN 0.417 nan 8.310 nan 0.000 0.589 78 L N 1.946 123.047 121.223 -0.204 0.000 2.573 78 L HA 0.022 4.364 4.340 0.003 0.000 0.290 78 L C 0.975 177.764 176.870 -0.134 0.000 1.247 78 L CA 1.441 56.130 54.840 -0.252 0.000 0.876 78 L CB 0.352 42.242 42.059 -0.281 0.000 1.123 78 L HN 0.493 nan 8.230 nan 0.000 0.505 79 Q N 4.079 123.811 119.800 -0.113 0.000 2.359 79 Q HA 0.369 4.711 4.340 0.003 0.000 0.275 79 Q C -1.747 174.335 176.000 0.137 0.000 1.082 79 Q CA -1.928 53.888 55.803 0.022 0.000 0.849 79 Q CB 1.111 29.864 28.738 0.025 0.000 1.377 79 Q HN 0.238 nan 8.270 nan 0.000 0.452 80 P HA -0.191 nan 4.420 nan 0.000 0.217 80 P C 0.809 178.331 177.300 0.370 0.000 1.148 80 P CA 1.402 64.713 63.100 0.351 0.000 0.828 80 P CB 0.361 32.168 31.700 0.177 0.000 0.783 81 E N -0.961 119.373 120.200 0.223 0.000 2.502 81 E HA -0.093 4.259 4.350 0.003 0.000 0.194 81 E C 0.375 177.102 176.600 0.212 0.000 1.062 81 E CA 0.749 57.269 56.400 0.201 0.000 0.867 81 E CB -0.662 29.125 29.700 0.146 0.000 0.888 81 E HN 0.256 nan 8.360 nan 0.000 0.510 82 D N 0.485 120.978 120.400 0.156 0.000 2.348 82 D HA 0.062 4.704 4.640 0.003 0.000 0.211 82 D C -0.081 176.278 176.300 0.097 0.000 0.998 82 D CA 0.123 54.202 54.000 0.131 0.000 0.873 82 D CB -0.241 40.513 40.800 -0.077 0.000 0.925 82 D HN 0.128 nan 8.370 nan 0.000 0.524 83 F N 0.790 120.848 119.950 0.180 0.000 2.471 83 F HA 0.452 4.980 4.527 0.003 0.000 0.353 83 F C 1.616 177.511 175.800 0.157 0.000 1.113 83 F CA 0.563 58.664 58.000 0.170 0.000 1.262 83 F CB 1.029 40.087 39.000 0.097 0.000 1.146 83 F HN -0.023 nan 8.300 nan 0.000 0.578 84 G N 0.813 109.807 108.800 0.323 0.000 2.350 84 G HA2 0.253 4.215 3.960 0.003 0.000 0.276 84 G HA3 0.253 4.215 3.960 0.003 0.000 0.276 84 G C -1.577 173.403 174.900 0.134 0.000 1.313 84 G CA -1.012 44.184 45.100 0.161 0.000 0.903 84 G HN 0.592 nan 8.290 nan 0.000 0.490 85 S N -0.788 114.902 115.700 -0.017 0.000 2.608 85 S HA 0.814 5.286 4.470 0.003 0.000 0.291 85 S C -1.440 172.986 174.600 -0.289 0.000 1.146 85 S CA -0.235 57.927 58.200 -0.063 0.000 1.043 85 S CB 1.260 64.411 63.200 -0.080 0.000 1.037 85 S HN 0.476 nan 8.310 nan 0.000 0.520 86 Y N 0.505 120.692 120.300 -0.190 0.000 2.442 86 Y HA 0.556 5.107 4.550 0.003 0.000 0.344 86 Y C -1.054 174.750 175.900 -0.160 0.000 0.976 86 Y CA -0.798 57.305 58.100 0.004 0.000 1.040 86 Y CB 1.337 39.874 38.460 0.128 0.000 1.228 86 Y HN 0.579 nan 8.280 nan 0.000 0.451 87 Y N 1.302 121.914 120.300 0.521 0.000 2.442 87 Y HA 0.559 5.110 4.550 0.003 0.000 0.344 87 Y C -0.186 175.956 175.900 0.403 0.000 0.976 87 Y CA -1.469 56.895 58.100 0.440 0.000 1.040 87 Y CB 1.570 40.237 38.460 0.345 0.000 1.228 87 Y HN 0.771 nan 8.280 nan 0.000 0.451 88 c N 1.677 120.402 118.600 0.209 0.000 2.365 88 c HA 0.851 5.423 4.570 0.003 0.000 0.349 88 c C -0.573 173.507 174.090 -0.015 0.000 1.191 88 c CA -0.627 55.469 56.329 -0.389 0.000 2.114 88 c CB 1.225 43.048 42.510 -1.144 0.000 2.367 88 c HN 0.919 nan 8.230 nan 0.000 0.530 89 Q N 1.726 121.443 119.800 -0.138 0.000 2.315 89 Q HA 0.399 4.741 4.340 0.003 0.000 0.273 89 Q C -1.122 174.684 176.000 -0.324 0.000 1.053 89 Q CA -0.275 55.313 55.803 -0.359 0.000 0.817 89 Q CB 1.687 30.097 28.738 -0.546 0.000 1.326 89 Q HN 1.061 nan 8.270 nan 0.000 0.423 90 H N 1.847 120.675 119.070 -0.404 0.000 2.496 90 H HA 0.384 4.942 4.556 0.003 0.000 0.342 90 H C -1.170 173.951 175.328 -0.346 0.000 1.170 90 H CA -0.522 55.405 56.048 -0.201 0.000 1.274 90 H CB 0.921 30.624 29.762 -0.099 0.000 1.538 90 H HN 0.666 nan 8.280 nan 0.000 0.542 91 F N 0.976 121.025 119.950 0.165 0.000 2.810 91 F HA 0.142 4.671 4.527 0.004 0.000 0.353 91 F C -0.244 175.700 175.800 0.240 0.000 1.227 91 F CA -0.666 57.403 58.000 0.114 0.000 1.210 91 F CB 0.505 39.607 39.000 0.170 0.000 1.039 91 F HN 0.535 nan 8.300 nan 0.000 0.509 92 W N 2.219 123.775 121.300 0.426 0.000 2.357 92 W HA 0.443 5.104 4.660 0.002 0.000 0.317 92 W C 0.606 177.203 176.519 0.130 0.000 1.101 92 W CA 0.116 57.571 57.345 0.182 0.000 1.380 92 W CB 0.825 30.401 29.460 0.194 0.000 1.266 92 W HN 0.212 nan 8.180 nan 0.000 0.419 93 S N 2.649 118.125 115.700 -0.373 0.000 3.251 93 S HA -0.250 4.221 4.470 0.003 0.000 0.633 93 S C -0.121 174.424 174.600 -0.091 0.000 2.788 93 S CA 1.438 59.444 58.200 -0.323 0.000 3.086 93 S CB -1.192 61.771 63.200 -0.396 0.000 0.327 93 S HN 0.961 nan 8.310 nan 0.000 1.718 94 T N 0.967 115.481 114.554 -0.066 0.000 2.896 94 T HA 0.790 5.142 4.350 0.003 0.000 0.297 94 T C -2.988 171.712 174.700 -0.001 0.000 1.108 94 T CA -0.872 61.204 62.100 -0.040 0.000 1.004 94 T CB 1.622 70.451 68.868 -0.066 0.000 1.159 94 T HN 0.782 nan 8.240 nan 0.000 0.499 95 P HA 0.522 nan 4.420 nan 0.000 0.276 95 P C -0.816 176.436 177.300 -0.080 0.000 1.244 95 P CA -0.685 62.390 63.100 -0.041 0.000 0.801 95 P CB 0.787 32.471 31.700 -0.027 0.000 1.006 96 R N 0.181 120.523 120.500 -0.264 0.000 2.500 96 R HA 0.659 5.001 4.340 0.003 0.000 0.275 96 R C 0.441 176.445 176.300 -0.495 0.000 1.051 96 R CA -0.002 55.718 56.100 -0.634 0.000 1.088 96 R CB 0.718 30.559 30.300 -0.765 0.000 1.063 96 R HN 0.679 nan 8.270 nan 0.000 0.511 97 T N -1.885 112.290 114.554 -0.631 0.000 2.883 97 T HA 0.635 4.987 4.350 0.003 0.000 0.301 97 T C -0.886 173.558 174.700 -0.428 0.000 1.158 97 T CA -0.753 61.177 62.100 -0.283 0.000 1.007 97 T CB 0.930 69.802 68.868 0.006 0.000 1.186 97 T HN 0.186 nan 8.240 nan 0.000 0.499 98 F N 0.283 120.181 119.950 -0.087 0.000 2.507 98 F HA 0.715 5.243 4.527 0.002 0.000 0.327 98 F C 1.283 177.111 175.800 0.046 0.000 1.068 98 F CA -0.313 57.663 58.000 -0.040 0.000 0.965 98 F CB 1.732 40.685 39.000 -0.078 0.000 1.192 98 F HN 1.041 nan 8.300 nan 0.000 0.476 99 G N 0.123 109.101 108.800 0.296 0.000 2.634 99 G HA2 0.367 4.329 3.960 0.003 0.000 0.255 99 G HA3 0.367 4.329 3.960 0.003 0.000 0.255 99 G C 0.966 176.061 174.900 0.326 0.000 1.205 99 G CA -0.234 45.009 45.100 0.237 0.000 0.884 99 G HN 0.937 nan 8.290 nan 0.000 0.549 100 G N -1.213 107.731 108.800 0.240 0.000 2.679 100 G HA2 0.459 4.420 3.960 0.003 0.000 0.212 100 G HA3 0.459 4.420 3.960 0.003 0.000 0.212 100 G C 1.001 176.056 174.900 0.258 0.000 1.137 100 G CA 0.972 46.212 45.100 0.234 0.000 0.787 100 G HN 1.980 nan 8.290 nan 0.000 0.534 101 G N -2.073 106.840 108.800 0.188 0.000 2.675 101 G HA2 0.196 4.157 3.960 0.003 0.000 0.686 101 G HA3 0.196 4.157 3.960 0.003 0.000 0.686 101 G C -0.634 174.224 174.900 -0.071 0.000 1.215 101 G CA -0.356 44.627 45.100 -0.195 0.000 0.777 101 G HN 0.666 nan 8.290 nan 0.000 0.638 102 T N 1.484 115.971 114.554 -0.113 0.000 2.949 102 T HA 0.477 4.829 4.350 0.003 0.000 0.300 102 T C 0.006 174.732 174.700 0.045 0.000 0.988 102 T CA -0.635 61.478 62.100 0.022 0.000 0.993 102 T CB 1.568 70.487 68.868 0.086 0.000 0.984 102 T HN 0.724 nan 8.240 nan 0.000 0.442 103 K N 3.525 123.957 120.400 0.054 0.000 2.285 103 K HA 0.459 4.781 4.320 0.003 0.000 0.286 103 K C -0.669 176.008 176.600 0.130 0.000 1.072 103 K CA -0.756 55.587 56.287 0.092 0.000 0.913 103 K CB 0.386 32.930 32.500 0.074 0.000 1.067 103 K HN 0.353 nan 8.250 nan 0.000 0.479 104 L N 5.977 127.319 121.223 0.199 0.000 2.262 104 L HA 0.295 4.637 4.340 0.003 0.000 0.288 104 L C -0.795 176.277 176.870 0.337 0.000 1.035 104 L CA 0.206 55.157 54.840 0.185 0.000 0.820 104 L CB 0.738 42.857 42.059 0.101 0.000 1.204 104 L HN 0.714 nan 8.230 nan 0.000 0.424 105 E N 4.411 124.805 120.200 0.322 0.000 2.336 105 E HA 0.444 4.796 4.350 0.003 0.000 0.267 105 E C -0.718 176.080 176.600 0.330 0.000 0.906 105 E CA -1.084 55.529 56.400 0.354 0.000 0.781 105 E CB 1.781 31.568 29.700 0.144 0.000 1.261 105 E HN 0.529 nan 8.360 nan 0.000 0.436 106 I N 1.942 122.450 120.570 -0.102 0.000 2.741 106 I HA -0.033 4.139 4.170 0.003 0.000 0.288 106 I C 0.948 177.029 176.117 -0.061 0.000 1.192 106 I CA 0.338 61.443 61.300 -0.325 0.000 1.426 106 I CB 0.041 37.676 38.000 -0.608 0.000 1.367 106 I HN 0.470 nan 8.210 nan 0.000 0.563 107 K N 0.000 120.410 120.400 0.016 0.000 2.780 107 K HA 0.000 4.322 4.320 0.003 0.000 0.191 107 K CA 0.000 56.298 56.287 0.019 0.000 0.838 107 K CB 0.000 32.528 32.500 0.046 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543