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 1tmc_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.116 176.117 -0.002 0.000 1.063 1 I CA 0.000 61.243 61.300 -0.095 0.000 1.566 1 I CB 0.000 nan 38.000 nan 0.000 1.214 2 Q N 1.522 121.371 119.800 0.081 0.000 2.279 2 Q HA 0.714 5.052 4.340 -0.004 0.000 0.256 2 Q C -0.839 175.277 176.000 0.193 0.000 0.937 2 Q CA -0.249 55.660 55.803 0.176 0.000 0.933 2 Q CB 1.235 30.044 28.738 0.120 0.000 1.189 2 Q HN 0.600 nan 8.270 nan 0.000 0.417 3 R N 0.919 121.598 120.500 0.299 0.000 2.744 3 R HA 0.433 4.770 4.340 -0.004 0.000 0.279 3 R C -0.668 175.822 176.300 0.318 0.000 0.977 3 R CA -0.669 55.582 56.100 0.252 0.000 0.906 3 R CB 2.113 32.543 30.300 0.216 0.000 1.197 3 R HN 0.378 nan 8.270 nan 0.000 0.463 4 T N 3.074 117.762 114.554 0.224 0.000 2.882 4 T HA 0.365 4.713 4.350 -0.004 0.000 0.287 4 T C -2.210 172.565 174.700 0.125 0.000 0.992 4 T CA -1.989 60.227 62.100 0.192 0.000 1.076 4 T CB 0.883 69.841 68.868 0.150 0.000 0.961 4 T HN 0.331 nan 8.240 nan 0.000 0.490 5 P HA 0.223 nan 4.420 nan 0.000 0.269 5 P C -0.848 176.480 177.300 0.047 0.000 1.209 5 P CA -0.382 62.729 63.100 0.019 0.000 0.776 5 P CB 0.587 32.128 31.700 -0.265 0.000 0.876 6 K N 2.712 123.165 120.400 0.089 0.000 2.164 6 K HA 0.561 4.878 4.320 -0.004 0.000 0.258 6 K C -0.026 176.624 176.600 0.082 0.000 0.951 6 K CA -0.757 55.585 56.287 0.091 0.000 0.844 6 K CB 1.496 34.069 32.500 0.121 0.000 1.099 6 K HN 0.487 nan 8.250 nan 0.000 0.435 7 I N 1.900 122.522 120.570 0.086 0.000 2.447 7 I HA 0.221 4.388 4.170 -0.004 0.000 0.287 7 I C -0.264 175.948 176.117 0.158 0.000 1.023 7 I CA -0.647 60.712 61.300 0.098 0.000 1.083 7 I CB 2.051 40.077 38.000 0.043 0.000 1.245 7 I HN 0.341 nan 8.210 nan 0.000 0.434 8 Q N 6.247 126.193 119.800 0.244 0.000 2.325 8 Q HA 0.578 4.916 4.340 -0.004 0.000 0.270 8 Q C -1.850 174.376 176.000 0.376 0.000 1.020 8 Q CA -0.635 55.341 55.803 0.289 0.000 0.785 8 Q CB 2.470 31.389 28.738 0.301 0.000 1.259 8 Q HN 0.547 nan 8.270 nan 0.000 0.452 9 V N 5.507 125.623 119.914 0.335 0.000 2.435 9 V HA 0.593 4.711 4.120 -0.004 0.000 0.290 9 V C -0.936 175.453 176.094 0.492 0.000 1.030 9 V CA -0.520 61.971 62.300 0.317 0.000 0.881 9 V CB 0.666 32.649 31.823 0.267 0.000 0.983 9 V HN 0.759 nan 8.190 nan 0.000 0.445 10 Y N 1.440 121.844 120.300 0.172 0.000 2.604 10 Y HA 0.704 5.250 4.550 -0.007 0.000 0.331 10 Y C -0.379 175.542 175.900 0.035 0.000 1.158 10 Y CA -1.320 56.918 58.100 0.229 0.000 1.056 10 Y CB 0.835 39.398 38.460 0.171 0.000 1.330 10 Y HN 0.575 nan 8.280 nan 0.000 0.457 11 S N 1.836 117.644 115.700 0.180 0.000 2.586 11 S HA 0.370 4.838 4.470 -0.004 0.000 0.274 11 S C 0.911 175.581 174.600 0.117 0.000 1.281 11 S CA -0.463 57.741 58.200 0.006 0.000 1.035 11 S CB 1.989 65.352 63.200 0.271 0.000 0.962 11 S HN 1.017 nan 8.310 nan 0.000 0.512 12 R N 0.769 121.269 120.500 0.000 0.000 2.105 12 R HA -0.108 4.230 4.340 -0.004 0.000 0.239 12 R C -0.041 176.292 176.300 0.055 0.000 1.135 12 R CA 1.499 57.577 56.100 -0.037 0.000 0.967 12 R CB -0.089 30.110 30.300 -0.169 0.000 0.861 12 R HN 0.768 nan 8.270 nan 0.000 0.442 13 H N -1.289 117.889 119.070 0.180 0.000 2.731 13 H HA 0.377 4.934 4.556 0.002 0.000 0.368 13 H C -2.393 173.036 175.328 0.169 0.000 1.168 13 H CA -3.223 52.912 56.048 0.144 0.000 1.181 13 H CB 1.224 31.046 29.762 0.100 0.000 1.743 13 H HN -0.058 nan 8.280 nan 0.000 0.547 14 P HA 0.028 nan 4.420 nan 0.000 0.262 14 P C -0.573 176.860 177.300 0.223 0.000 1.182 14 P CA 0.109 63.340 63.100 0.218 0.000 0.761 14 P CB 0.282 32.065 31.700 0.138 0.000 0.795 15 A N 4.172 127.161 122.820 0.280 0.000 2.522 15 A HA 0.156 4.474 4.320 -0.004 0.000 0.256 15 A C 0.144 177.825 177.584 0.162 0.000 1.086 15 A CA 0.363 52.577 52.037 0.295 0.000 0.763 15 A CB -0.352 18.947 19.000 0.497 0.000 1.024 15 A HN 0.565 nan 8.150 nan 0.000 0.502 16 E N 2.639 122.904 120.200 0.108 0.000 2.378 16 E HA 0.108 4.456 4.350 -0.004 0.000 0.282 16 E C -1.217 175.398 176.600 0.026 0.000 0.910 16 E CA -0.475 55.960 56.400 0.059 0.000 0.816 16 E CB 1.171 30.896 29.700 0.043 0.000 1.359 16 E HN 0.880 nan 8.360 nan 0.000 0.397 17 N N 1.066 119.785 118.700 0.032 0.000 2.357 17 N HA 0.131 4.868 4.740 -0.004 0.000 0.257 17 N C 1.015 176.519 175.510 -0.010 0.000 1.250 17 N CA 1.177 54.233 53.050 0.010 0.000 0.862 17 N CB 0.425 38.930 38.487 0.029 0.000 1.066 17 N HN 0.826 nan 8.380 nan 0.000 0.468 18 G N 0.523 109.303 108.800 -0.034 0.000 2.195 18 G HA2 -0.241 3.716 3.960 -0.004 0.000 0.224 18 G HA3 -0.241 3.716 3.960 -0.004 0.000 0.224 18 G C 0.125 174.997 174.900 -0.046 0.000 0.990 18 G CA -0.014 45.066 45.100 -0.033 0.000 0.639 18 G HN 0.518 nan 8.290 nan 0.000 0.514 19 K N -0.200 120.162 120.400 -0.064 0.000 2.359 19 K HA 0.845 5.162 4.320 -0.004 0.000 0.261 19 K C 0.098 176.620 176.600 -0.130 0.000 1.050 19 K CA -0.075 56.172 56.287 -0.066 0.000 1.053 19 K CB 1.499 33.980 32.500 -0.032 0.000 1.492 19 K HN 0.638 nan 8.250 nan 0.000 0.640 20 S N -0.381 115.244 115.700 -0.124 0.000 2.565 20 S HA 0.543 5.011 4.470 -0.004 0.000 0.269 20 S C -1.094 173.406 174.600 -0.165 0.000 1.153 20 S CA -0.934 57.132 58.200 -0.224 0.000 0.835 20 S CB 1.686 64.758 63.200 -0.214 0.000 1.122 20 S HN 0.980 nan 8.310 nan 0.000 0.462 21 N N -0.611 117.907 118.700 -0.302 0.000 3.340 21 N HA 0.518 5.255 4.740 -0.004 0.000 0.361 21 N C -2.080 173.216 175.510 -0.356 0.000 1.362 21 N CA -1.060 51.836 53.050 -0.257 0.000 0.857 21 N CB -0.011 38.429 38.487 -0.078 0.000 2.069 21 N HN 0.496 nan 8.380 nan 0.000 0.421 22 F N -0.311 119.652 119.950 0.021 0.000 2.546 22 F HA 0.619 5.143 4.527 -0.005 0.000 0.320 22 F C -0.579 175.060 175.800 -0.268 0.000 1.076 22 F CA -0.876 57.128 58.000 0.008 0.000 0.928 22 F CB 1.673 40.631 39.000 -0.071 0.000 1.189 22 F HN 0.526 nan 8.300 nan 0.000 0.465 23 L N 3.758 124.637 121.223 -0.572 0.000 2.292 23 L HA 0.459 4.797 4.340 -0.004 0.000 0.284 23 L C -0.707 175.849 176.870 -0.523 0.000 1.065 23 L CA -0.014 54.169 54.840 -1.095 0.000 0.806 23 L CB 0.298 41.334 42.059 -1.705 0.000 1.175 23 L HN 0.516 nan 8.230 nan 0.000 0.431 24 N N 3.772 122.119 118.700 -0.588 0.000 2.314 24 N HA 0.399 5.137 4.740 -0.004 0.000 0.304 24 N C -1.651 173.691 175.510 -0.280 0.000 1.073 24 N CA -0.457 52.312 53.050 -0.469 0.000 0.822 24 N CB 2.071 39.975 38.487 -0.972 0.000 1.280 24 N HN 0.570 nan 8.380 nan 0.000 0.489 25 c N 3.248 121.855 118.600 0.012 0.000 2.344 25 c HA 0.393 4.960 4.570 -0.004 0.000 0.326 25 c C -0.949 173.337 174.090 0.327 0.000 1.201 25 c CA -0.706 55.711 56.329 0.146 0.000 1.410 25 c CB -1.105 41.440 42.510 0.059 0.000 2.070 25 c HN 0.738 nan 8.230 nan 0.000 0.445 26 Y N 6.837 127.303 120.300 0.278 0.000 2.385 26 Y HA 0.555 5.103 4.550 -0.003 0.000 0.341 26 Y C 0.018 176.067 175.900 0.248 0.000 0.965 26 Y CA -0.477 57.810 58.100 0.311 0.000 1.180 26 Y CB 1.124 39.791 38.460 0.345 0.000 1.139 26 Y HN 0.683 nan 8.280 nan 0.000 0.502 27 V N 3.869 123.745 119.914 -0.062 0.000 2.427 27 V HA 0.926 5.043 4.120 -0.004 0.000 0.286 27 V C -0.492 175.574 176.094 -0.047 0.000 1.034 27 V CA -0.048 62.218 62.300 -0.056 0.000 0.893 27 V CB 0.818 32.559 31.823 -0.135 0.000 0.982 27 V HN 0.847 nan 8.190 nan 0.000 0.452 28 S N 1.947 117.701 115.700 0.089 0.000 2.625 28 S HA 0.834 5.302 4.470 -0.004 0.000 0.271 28 S C 0.547 175.300 174.600 0.255 0.000 1.161 28 S CA -0.023 58.270 58.200 0.155 0.000 0.820 28 S CB 1.177 64.352 63.200 -0.041 0.000 1.137 28 S HN 2.644 nan 8.310 nan 0.000 0.470 29 G N 0.361 109.253 108.800 0.153 0.000 2.160 29 G HA2 -0.163 3.794 3.960 -0.004 0.000 0.251 29 G HA3 -0.163 3.794 3.960 -0.004 0.000 0.251 29 G C -0.281 174.730 174.900 0.185 0.000 1.008 29 G CA 0.563 45.743 45.100 0.134 0.000 0.724 29 G HN 1.729 nan 8.290 nan 0.000 0.514 30 F N -0.790 119.218 119.950 0.097 0.000 2.507 30 F HA 0.917 5.441 4.527 -0.005 0.000 0.327 30 F C -0.079 175.905 175.800 0.306 0.000 1.068 30 F CA -2.002 56.039 58.000 0.069 0.000 0.965 30 F CB 1.608 40.434 39.000 -0.291 0.000 1.192 30 F HN 0.171 nan 8.300 nan 0.000 0.476 31 H N 1.837 121.185 119.070 0.462 0.000 3.087 31 H HA 0.335 4.889 4.556 -0.004 0.000 0.348 31 H C -3.037 172.582 175.328 0.485 0.000 1.092 31 H CA -1.488 54.838 56.048 0.463 0.000 1.285 31 H CB 3.207 33.118 29.762 0.247 0.000 1.875 31 H HN 0.505 nan 8.280 nan 0.000 0.512 32 P HA 0.025 nan 4.420 nan 0.000 0.286 32 P C 0.723 178.136 177.300 0.188 0.000 1.293 32 P CA -0.085 63.154 63.100 0.231 0.000 0.770 32 P CB 0.929 32.724 31.700 0.158 0.000 1.206 33 S N -2.079 113.443 115.700 -0.296 0.000 2.423 33 S HA -0.133 4.335 4.470 -0.004 0.000 0.231 33 S C 0.698 175.280 174.600 -0.030 0.000 1.014 33 S CA 0.592 58.474 58.200 -0.530 0.000 0.965 33 S CB -1.228 61.317 63.200 -1.091 0.000 0.785 33 S HN 0.542 nan 8.310 nan 0.000 0.495 34 D N 0.905 121.307 120.400 0.004 0.000 2.487 34 D HA 0.397 5.034 4.640 -0.004 0.000 0.243 34 D C -0.527 175.838 176.300 0.108 0.000 1.154 34 D CA 0.441 54.451 54.000 0.017 0.000 0.876 34 D CB 0.118 40.906 40.800 -0.020 0.000 1.161 34 D HN 0.444 nan 8.370 nan 0.000 0.478 35 I N 2.042 122.611 120.570 -0.003 0.000 2.882 35 I HA 0.250 4.417 4.170 -0.004 0.000 0.298 35 I C -1.841 174.181 176.117 -0.158 0.000 1.462 35 I CA -0.670 60.571 61.300 -0.097 0.000 1.000 35 I CB 1.846 39.598 38.000 -0.414 0.000 1.340 35 I HN 0.412 nan 8.210 nan 0.000 0.462 36 E N 5.782 125.866 120.200 -0.193 0.000 2.224 36 E HA 0.672 5.020 4.350 -0.004 0.000 0.265 36 E C -2.043 174.367 176.600 -0.315 0.000 0.878 36 E CA -0.606 55.669 56.400 -0.208 0.000 0.759 36 E CB 2.154 31.776 29.700 -0.131 0.000 1.164 36 E HN 0.393 nan 8.360 nan 0.000 0.414 37 V N 4.291 123.922 119.914 -0.473 0.000 2.638 37 V HA 0.429 4.547 4.120 -0.004 0.000 0.306 37 V C -0.782 175.030 176.094 -0.469 0.000 1.052 37 V CA -0.904 61.035 62.300 -0.602 0.000 0.885 37 V CB 2.015 33.168 31.823 -1.117 0.000 0.999 37 V HN 0.711 nan 8.190 nan 0.000 0.424 38 D N 3.692 123.926 120.400 -0.277 0.000 2.619 38 D HA 0.463 5.101 4.640 -0.004 0.000 0.241 38 D C -1.171 175.068 176.300 -0.101 0.000 1.087 38 D CA -0.457 53.454 54.000 -0.149 0.000 0.851 38 D CB 2.902 43.644 40.800 -0.096 0.000 1.474 38 D HN 0.174 nan 8.370 nan 0.000 0.478 39 L N 2.403 123.596 121.223 -0.049 0.000 2.275 39 L HA 0.469 4.806 4.340 -0.004 0.000 0.288 39 L C -0.075 176.799 176.870 0.006 0.000 1.046 39 L CA -0.349 54.481 54.840 -0.018 0.000 0.805 39 L CB 0.892 42.945 42.059 -0.010 0.000 1.193 39 L HN 0.245 nan 8.230 nan 0.000 0.426 40 L N 3.770 125.004 121.223 0.018 0.000 2.334 40 L HA 0.558 4.895 4.340 -0.004 0.000 0.276 40 L C 0.021 176.870 176.870 -0.036 0.000 1.014 40 L CA -0.682 54.156 54.840 -0.003 0.000 0.815 40 L CB 2.062 44.112 42.059 -0.016 0.000 1.268 40 L HN 0.489 nan 8.230 nan 0.000 0.428 41 K N 3.029 123.359 120.400 -0.117 0.000 2.425 41 K HA 0.269 4.586 4.320 -0.004 0.000 0.259 41 K C -0.400 176.062 176.600 -0.230 0.000 0.978 41 K CA -0.445 55.634 56.287 -0.346 0.000 0.883 41 K CB 0.551 32.894 32.500 -0.261 0.000 1.110 41 K HN 0.660 nan 8.250 nan 0.000 0.436 42 N N 3.268 121.829 118.700 -0.232 0.000 2.727 42 N HA -0.212 4.525 4.740 -0.004 0.000 0.249 42 N C 0.485 175.953 175.510 -0.070 0.000 1.048 42 N CA 1.485 54.464 53.050 -0.120 0.000 0.714 42 N CB -1.120 37.305 38.487 -0.103 0.000 0.959 42 N HN 1.119 nan 8.380 nan 0.000 0.544 43 G N -1.069 107.695 108.800 -0.060 0.000 2.179 43 G HA2 -0.315 3.642 3.960 -0.004 0.000 0.260 43 G HA3 -0.315 3.642 3.960 -0.004 0.000 0.260 43 G C -0.151 174.729 174.900 -0.034 0.000 0.977 43 G CA 0.721 45.800 45.100 -0.036 0.000 0.641 43 G HN 0.570 nan 8.290 nan 0.000 0.533 44 E N 0.204 120.379 120.200 -0.042 0.000 2.202 44 E HA 0.505 4.852 4.350 -0.004 0.000 0.272 44 E C 0.308 176.893 176.600 -0.025 0.000 0.951 44 E CA -0.992 55.391 56.400 -0.030 0.000 0.813 44 E CB 1.119 30.802 29.700 -0.028 0.000 1.151 44 E HN 0.300 nan 8.360 nan 0.000 0.398 45 R N 1.987 122.476 120.500 -0.018 0.000 2.449 45 R HA 0.178 4.515 4.340 -0.004 0.000 0.296 45 R C 0.079 176.378 176.300 -0.001 0.000 1.047 45 R CA -0.013 56.080 56.100 -0.013 0.000 1.018 45 R CB 0.194 30.486 30.300 -0.015 0.000 0.962 45 R HN 0.391 nan 8.270 nan 0.000 0.428 46 I N 3.497 124.074 120.570 0.011 0.000 2.556 46 I HA -0.094 4.073 4.170 -0.004 0.000 0.284 46 I C 1.562 177.694 176.117 0.024 0.000 1.114 46 I CA 0.016 61.334 61.300 0.030 0.000 1.418 46 I CB 0.936 38.970 38.000 0.057 0.000 1.394 46 I HN 0.601 nan 8.210 nan 0.000 0.552 47 E N 3.817 124.032 120.200 0.025 0.000 2.051 47 E HA -0.162 4.186 4.350 -0.004 0.000 0.192 47 E C 0.683 177.298 176.600 0.025 0.000 0.991 47 E CA 1.230 57.643 56.400 0.022 0.000 0.799 47 E CB -0.082 29.630 29.700 0.020 0.000 0.748 47 E HN 0.330 nan 8.360 nan 0.000 0.449 48 K N 0.752 121.172 120.400 0.033 0.000 2.276 48 K HA 0.253 4.570 4.320 -0.004 0.000 0.283 48 K C -1.079 175.537 176.600 0.027 0.000 1.044 48 K CA -0.394 55.912 56.287 0.033 0.000 0.944 48 K CB 1.167 33.697 32.500 0.050 0.000 1.012 48 K HN -0.112 nan 8.250 nan 0.000 0.472 49 V N 4.567 124.481 119.914 0.001 0.000 2.795 49 V HA 0.213 4.330 4.120 -0.004 0.000 0.272 49 V C -1.375 174.653 176.094 -0.109 0.000 1.130 49 V CA -0.411 61.878 62.300 -0.018 0.000 0.931 49 V CB 1.038 32.900 31.823 0.065 0.000 1.062 49 V HN 0.972 nan 8.190 nan 0.000 0.476 50 E N 4.322 124.298 120.200 -0.374 0.000 2.280 50 E HA 0.721 5.068 4.350 -0.004 0.000 0.261 50 E C -0.953 175.130 176.600 -0.862 0.000 1.088 50 E CA -0.474 55.557 56.400 -0.615 0.000 0.915 50 E CB 1.669 30.895 29.700 -0.790 0.000 1.141 50 E HN 0.991 nan 8.360 nan 0.000 0.433 51 H N -2.718 115.873 119.070 -0.798 0.000 3.042 51 H HA 0.337 4.890 4.556 -0.005 0.000 0.346 51 H C -0.952 174.216 175.328 -0.267 0.000 1.294 51 H CA -0.967 54.645 56.048 -0.726 0.000 1.141 51 H CB 0.631 29.502 29.762 -1.485 0.000 1.872 51 H HN 0.437 nan 8.280 nan 0.000 0.541 52 S N 0.733 116.433 115.700 -0.001 0.000 2.634 52 S HA 0.164 4.631 4.470 -0.004 0.000 0.261 52 S C -0.259 174.344 174.600 0.006 0.000 1.271 52 S CA -0.726 57.500 58.200 0.044 0.000 0.985 52 S CB 0.547 63.854 63.200 0.178 0.000 0.968 52 S HN 0.692 nan 8.310 nan 0.000 0.568 53 D N 0.644 121.047 120.400 0.005 0.000 2.304 53 D HA 0.185 4.823 4.640 -0.004 0.000 0.250 53 D C -0.114 176.197 176.300 0.017 0.000 1.107 53 D CA -0.362 53.639 54.000 0.002 0.000 0.885 53 D CB 0.997 41.788 40.800 -0.015 0.000 1.192 53 D HN 0.445 nan 8.370 nan 0.000 0.436 54 L N 2.379 123.622 121.223 0.033 0.000 2.615 54 L HA -0.016 4.321 4.340 -0.004 0.000 0.271 54 L C 0.136 176.989 176.870 -0.027 0.000 1.183 54 L CA 1.030 55.883 54.840 0.022 0.000 0.933 54 L CB 0.036 42.118 42.059 0.039 0.000 1.199 54 L HN 0.186 nan 8.230 nan 0.000 0.487 55 S N 3.976 119.524 115.700 -0.253 0.000 2.740 55 S HA 0.903 5.370 4.470 -0.004 0.000 0.300 55 S C -1.018 173.268 174.600 -0.524 0.000 1.147 55 S CA -0.543 57.378 58.200 -0.465 0.000 0.871 55 S CB 0.964 63.827 63.200 -0.562 0.000 1.173 55 S HN 0.478 nan 8.310 nan 0.000 0.510 56 F N -0.815 118.945 119.950 -0.316 0.000 2.645 56 F HA 0.794 5.318 4.527 -0.004 0.000 0.310 56 F C -0.204 175.671 175.800 0.125 0.000 1.102 56 F CA -0.972 56.925 58.000 -0.172 0.000 0.952 56 F CB 0.798 39.590 39.000 -0.347 0.000 1.326 56 F HN 0.379 nan 8.300 nan 0.000 0.456 57 S N 0.499 116.420 115.700 0.369 0.000 2.686 57 S HA 0.254 4.722 4.470 -0.004 0.000 0.270 57 S C 1.118 175.722 174.600 0.008 0.000 1.194 57 S CA -0.685 57.621 58.200 0.176 0.000 0.990 57 S CB 1.259 64.525 63.200 0.110 0.000 1.029 57 S HN 0.827 nan 8.310 nan 0.000 0.560 58 K N 1.007 121.334 120.400 -0.122 0.000 2.160 58 K HA -0.196 4.121 4.320 -0.004 0.000 0.206 58 K C 0.899 177.171 176.600 -0.547 0.000 1.047 58 K CA 1.887 57.985 56.287 -0.315 0.000 0.930 58 K CB -0.304 32.070 32.500 -0.210 0.000 0.720 58 K HN 0.684 nan 8.250 nan 0.000 0.450 59 D N -1.675 118.533 120.400 -0.320 0.000 2.324 59 D HA -0.134 4.503 4.640 -0.004 0.000 0.235 59 D C -0.148 176.038 176.300 -0.190 0.000 1.095 59 D CA 0.186 54.023 54.000 -0.272 0.000 0.871 59 D CB -0.609 40.143 40.800 -0.080 0.000 0.906 59 D HN 0.509 nan 8.370 nan 0.000 0.522 60 W N 0.150 121.394 121.300 -0.093 0.000 2.062 60 W HA -0.293 4.365 4.660 -0.004 0.000 0.257 60 W C 0.396 176.653 176.519 -0.435 0.000 1.024 60 W CA 0.488 57.622 57.345 -0.351 0.000 0.471 60 W CB -2.517 26.695 29.460 -0.413 0.000 2.039 60 W HN 0.186 nan 8.180 nan 0.000 1.321 61 S N 0.912 116.582 115.700 -0.050 0.000 2.564 61 S HA 0.548 5.016 4.470 -0.004 0.000 0.278 61 S C -0.092 174.334 174.600 -0.290 0.000 1.333 61 S CA -0.657 57.476 58.200 -0.111 0.000 1.048 61 S CB 0.715 63.928 63.200 0.021 0.000 0.900 61 S HN 0.078 nan 8.310 nan 0.000 0.505 62 F N 1.458 121.143 119.950 -0.442 0.000 2.403 62 F HA 0.523 5.047 4.527 -0.005 0.000 0.320 62 F C 0.296 175.718 175.800 -0.629 0.000 1.176 62 F CA -0.547 57.058 58.000 -0.659 0.000 1.206 62 F CB 0.521 38.925 39.000 -0.994 0.000 1.235 62 F HN 0.763 nan 8.300 nan 0.000 0.565 63 Y N -0.654 119.609 120.300 -0.061 0.000 2.479 63 Y HA 0.791 5.339 4.550 -0.004 0.000 0.338 63 Y C -2.086 173.911 175.900 0.161 0.000 1.055 63 Y CA -1.860 56.248 58.100 0.013 0.000 1.023 63 Y CB 0.893 39.295 38.460 -0.095 0.000 1.287 63 Y HN 0.465 nan 8.280 nan 0.000 0.447 64 L N 4.386 125.814 121.223 0.341 0.000 2.422 64 L HA 0.575 4.912 4.340 -0.004 0.000 0.264 64 L C -1.586 175.528 176.870 0.407 0.000 0.984 64 L CA -1.141 53.920 54.840 0.370 0.000 0.819 64 L CB 2.547 44.878 42.059 0.454 0.000 1.330 64 L HN 0.755 nan 8.230 nan 0.000 0.410 65 L N 2.432 123.918 121.223 0.439 0.000 2.305 65 L HA 0.549 4.887 4.340 -0.004 0.000 0.284 65 L C -1.528 175.563 176.870 0.368 0.000 1.013 65 L CA 0.040 55.185 54.840 0.508 0.000 0.819 65 L CB 0.956 43.322 42.059 0.511 0.000 1.227 65 L HN 0.272 nan 8.230 nan 0.000 0.417 66 Y N 5.556 125.986 120.300 0.217 0.000 2.352 66 Y HA 0.635 5.182 4.550 -0.005 0.000 0.339 66 Y C -0.685 175.246 175.900 0.051 0.000 0.992 66 Y CA -0.326 57.802 58.100 0.046 0.000 1.100 66 Y CB 1.476 39.918 38.460 -0.030 0.000 1.192 66 Y HN 0.601 nan 8.280 nan 0.000 0.458 67 Y N -0.663 119.668 120.300 0.051 0.000 2.588 67 Y HA 0.834 5.381 4.550 -0.004 0.000 0.343 67 Y C -0.818 175.105 175.900 0.039 0.000 1.065 67 Y CA -1.306 56.775 58.100 -0.033 0.000 1.038 67 Y CB 1.974 40.346 38.460 -0.146 0.000 1.297 67 Y HN 0.484 nan 8.280 nan 0.000 0.467 68 T N 0.955 115.654 114.554 0.241 0.000 2.932 68 T HA 0.227 4.574 4.350 -0.004 0.000 0.318 68 T C -1.702 173.216 174.700 0.364 0.000 1.265 68 T CA -0.695 61.568 62.100 0.272 0.000 1.036 68 T CB 1.665 70.580 68.868 0.079 0.000 1.209 68 T HN 0.884 nan 8.240 nan 0.000 0.484 69 E N 2.563 122.922 120.200 0.265 0.000 2.373 69 E HA 0.524 4.871 4.350 -0.004 0.000 0.267 69 E C -0.935 175.672 176.600 0.011 0.000 1.032 69 E CA -0.364 55.871 56.400 -0.275 0.000 0.889 69 E CB 0.407 29.857 29.700 -0.416 0.000 0.984 69 E HN 0.436 nan 8.360 nan 0.000 0.425 70 F N 0.071 119.803 119.950 -0.364 0.000 2.713 70 F HA 0.418 4.945 4.527 0.000 0.000 0.311 70 F C -1.404 174.254 175.800 -0.236 0.000 1.141 70 F CA -1.233 56.611 58.000 -0.261 0.000 0.939 70 F CB 1.288 40.043 39.000 -0.408 0.000 1.325 70 F HN 0.091 nan 8.300 nan 0.000 0.453 71 T N 4.418 118.743 114.554 -0.382 0.000 2.874 71 T HA 0.429 4.776 4.350 -0.004 0.000 0.321 71 T C -2.772 171.709 174.700 -0.364 0.000 1.075 71 T CA -1.146 60.702 62.100 -0.421 0.000 0.966 71 T CB 0.862 69.637 68.868 -0.154 0.000 1.001 71 T HN 0.442 nan 8.240 nan 0.000 0.476 72 P HA 0.221 nan 4.420 nan 0.000 0.271 72 P C -0.214 177.128 177.300 0.071 0.000 1.220 72 P CA -0.107 62.908 63.100 -0.142 0.000 0.768 72 P CB 0.745 32.364 31.700 -0.135 0.000 0.848 73 T N -1.025 113.661 114.554 0.220 0.000 2.716 73 T HA 0.302 4.649 4.350 -0.004 0.000 0.286 73 T C 1.008 175.807 174.700 0.165 0.000 1.052 73 T CA -0.647 61.543 62.100 0.149 0.000 1.024 73 T CB 1.469 70.408 68.868 0.118 0.000 1.349 73 T HN 0.258 nan 8.240 nan 0.000 0.525 74 E N 0.312 120.574 120.200 0.103 0.000 2.047 74 E HA -0.081 4.266 4.350 -0.004 0.000 0.191 74 E C 1.752 178.405 176.600 0.088 0.000 0.987 74 E CA 1.072 57.520 56.400 0.080 0.000 0.799 74 E CB -0.057 29.673 29.700 0.049 0.000 0.752 74 E HN 0.447 nan 8.360 nan 0.000 0.449 75 K N 0.819 121.268 120.400 0.082 0.000 2.044 75 K HA 0.001 4.319 4.320 -0.004 0.000 0.204 75 K C 0.210 176.858 176.600 0.080 0.000 1.049 75 K CA 0.497 56.824 56.287 0.067 0.000 0.945 75 K CB -0.050 32.476 32.500 0.043 0.000 0.724 75 K HN -0.011 nan 8.250 nan 0.000 0.440 76 D N 2.468 122.933 120.400 0.109 0.000 2.451 76 D HA -0.068 4.569 4.640 -0.004 0.000 0.254 76 D C -0.164 176.205 176.300 0.115 0.000 1.204 76 D CA 0.493 54.535 54.000 0.070 0.000 0.896 76 D CB 0.333 41.210 40.800 0.128 0.000 1.136 76 D HN 0.177 nan 8.370 nan 0.000 0.499 77 E N 2.130 122.313 120.200 -0.028 0.000 2.277 77 E HA 0.275 4.623 4.350 -0.004 0.000 0.274 77 E C -1.123 175.401 176.600 -0.127 0.000 1.022 77 E CA -0.556 55.879 56.400 0.058 0.000 0.853 77 E CB 0.740 30.458 29.700 0.031 0.000 1.086 77 E HN 0.300 nan 8.360 nan 0.000 0.397 78 Y N 0.720 121.179 120.300 0.264 0.000 2.512 78 Y HA 0.688 5.236 4.550 -0.003 0.000 0.348 78 Y C -0.022 175.976 175.900 0.163 0.000 0.990 78 Y CA -0.495 57.713 58.100 0.181 0.000 1.033 78 Y CB 2.438 40.973 38.460 0.124 0.000 1.259 78 Y HN 0.655 nan 8.280 nan 0.000 0.461 79 A N 0.548 123.496 122.820 0.214 0.000 2.599 79 A HA 0.681 4.998 4.320 -0.004 0.000 0.290 79 A C -1.958 175.668 177.584 0.070 0.000 1.101 79 A CA -0.740 51.380 52.037 0.139 0.000 0.674 79 A CB 1.180 20.232 19.000 0.086 0.000 1.277 79 A HN 0.848 nan 8.150 nan 0.000 0.419 80 c N 1.009 119.635 118.600 0.043 0.000 2.346 80 c HA 0.774 5.341 4.570 -0.004 0.000 0.326 80 c C -0.068 173.999 174.090 -0.037 0.000 1.224 80 c CA -0.467 55.854 56.329 -0.013 0.000 1.408 80 c CB -0.114 42.392 42.510 -0.008 0.000 2.089 80 c HN 0.868 nan 8.230 nan 0.000 0.456 81 R N 4.856 125.315 120.500 -0.068 0.000 2.265 81 R HA 0.747 5.084 4.340 -0.004 0.000 0.319 81 R C -1.320 174.904 176.300 -0.127 0.000 1.006 81 R CA -0.256 55.799 56.100 -0.075 0.000 0.880 81 R CB 1.198 31.461 30.300 -0.062 0.000 1.077 81 R HN 0.674 nan 8.270 nan 0.000 0.454 82 V N 4.533 124.376 119.914 -0.118 0.000 2.604 82 V HA 0.367 4.485 4.120 -0.004 0.000 0.305 82 V C -0.516 175.510 176.094 -0.114 0.000 1.043 82 V CA -0.957 61.245 62.300 -0.163 0.000 0.888 82 V CB 1.897 33.611 31.823 -0.182 0.000 0.995 82 V HN 0.754 nan 8.190 nan 0.000 0.429 83 N N 2.775 121.401 118.700 -0.122 0.000 2.296 83 N HA 0.477 5.214 4.740 -0.004 0.000 0.294 83 N C -1.499 174.005 175.510 -0.010 0.000 1.033 83 N CA -0.357 52.656 53.050 -0.061 0.000 0.839 83 N CB 1.893 40.340 38.487 -0.067 0.000 1.395 83 N HN 0.959 nan 8.380 nan 0.000 0.479 84 H N 2.223 121.229 119.070 -0.108 0.000 3.079 84 H HA 0.125 4.678 4.556 -0.004 0.000 0.356 84 H C 0.196 175.501 175.328 -0.038 0.000 1.221 84 H CA -0.504 55.489 56.048 -0.092 0.000 1.185 84 H CB 2.102 31.798 29.762 -0.109 0.000 1.882 84 H HN 0.258 nan 8.280 nan 0.000 0.543 85 V N 3.425 123.081 119.914 -0.429 0.000 2.527 85 V HA -0.253 3.864 4.120 -0.004 0.000 0.255 85 V C 2.077 178.074 176.094 -0.161 0.000 1.081 85 V CA 3.029 65.164 62.300 -0.275 0.000 1.092 85 V CB -0.565 31.086 31.823 -0.287 0.000 0.673 85 V HN 0.910 nan 8.190 nan 0.000 0.470 86 T N -2.449 112.027 114.554 -0.130 0.000 3.118 86 T HA 0.182 4.529 4.350 -0.004 0.000 0.260 86 T C 0.505 175.243 174.700 0.064 0.000 1.139 86 T CA 0.200 62.327 62.100 0.045 0.000 1.085 86 T CB -0.341 68.649 68.868 0.203 0.000 0.934 86 T HN 0.380 nan 8.240 nan 0.000 0.518 87 L N 0.804 122.057 121.223 0.049 0.000 2.331 87 L HA 0.471 4.808 4.340 -0.004 0.000 0.275 87 L C 1.108 177.985 176.870 0.012 0.000 1.022 87 L CA -0.887 53.976 54.840 0.038 0.000 0.812 87 L CB 1.920 44.004 42.059 0.041 0.000 1.257 87 L HN -0.026 nan 8.230 nan 0.000 0.435 88 S N -0.187 115.520 115.700 0.010 0.000 2.425 88 S HA 0.090 4.557 4.470 -0.004 0.000 0.225 88 S C 0.341 174.940 174.600 -0.002 0.000 1.024 88 S CA 0.339 58.541 58.200 0.002 0.000 0.951 88 S CB 0.109 63.311 63.200 0.005 0.000 0.796 88 S HN 0.530 nan 8.310 nan 0.000 0.498 89 Q N 0.316 120.116 119.800 0.000 0.000 2.389 89 Q HA 0.432 4.769 4.340 -0.004 0.000 0.277 89 Q C -3.134 172.862 176.000 -0.007 0.000 1.082 89 Q CA -2.372 53.428 55.803 -0.005 0.000 0.810 89 Q CB 1.129 29.865 28.738 -0.003 0.000 1.374 89 Q HN -0.028 nan 8.270 nan 0.000 0.422 90 P HA 0.032 nan 4.420 nan 0.000 0.261 90 P C -0.511 176.777 177.300 -0.021 0.000 1.203 90 P CA 0.178 63.263 63.100 -0.026 0.000 0.767 90 P CB 0.363 32.043 31.700 -0.034 0.000 0.785 91 K N 4.126 124.513 120.400 -0.022 0.000 2.298 91 K HA 0.333 4.650 4.320 -0.004 0.000 0.280 91 K C -0.487 176.101 176.600 -0.019 0.000 1.032 91 K CA -0.120 56.159 56.287 -0.013 0.000 0.958 91 K CB 0.181 32.675 32.500 -0.009 0.000 0.978 91 K HN 0.389 nan 8.250 nan 0.000 0.472 92 I N 4.295 124.862 120.570 -0.004 0.000 2.465 92 I HA 0.281 4.448 4.170 -0.004 0.000 0.291 92 I C -1.017 175.114 176.117 0.024 0.000 1.014 92 I CA -1.269 60.033 61.300 0.003 0.000 1.093 92 I CB 2.110 40.112 38.000 0.004 0.000 1.267 92 I HN 0.263 nan 8.210 nan 0.000 0.431 93 V N 6.049 125.986 119.914 0.039 0.000 2.444 93 V HA 0.332 4.449 4.120 -0.004 0.000 0.294 93 V C -0.075 176.078 176.094 0.099 0.000 1.022 93 V CA -0.924 61.416 62.300 0.066 0.000 0.850 93 V CB 1.792 33.661 31.823 0.076 0.000 0.992 93 V HN 0.642 nan 8.190 nan 0.000 0.426 94 K N 3.169 123.632 120.400 0.106 0.000 2.218 94 K HA 0.228 4.545 4.320 -0.004 0.000 0.276 94 K C -0.573 176.157 176.600 0.216 0.000 1.022 94 K CA -0.487 55.889 56.287 0.149 0.000 0.946 94 K CB 1.311 33.874 32.500 0.104 0.000 1.000 94 K HN 0.674 nan 8.250 nan 0.000 0.468 95 W N 4.163 125.516 121.300 0.090 0.000 2.303 95 W HA 0.033 4.686 4.660 -0.011 0.000 0.318 95 W C -0.528 176.054 176.519 0.104 0.000 1.362 95 W CA -0.016 57.386 57.345 0.094 0.000 1.234 95 W CB 0.395 29.912 29.460 0.094 0.000 1.248 95 W HN 0.428 nan 8.180 nan 0.000 0.546 96 D N 5.962 126.142 120.400 -0.368 0.000 2.471 96 D HA 0.142 4.779 4.640 -0.004 0.000 0.245 96 D C 1.360 177.245 176.300 -0.692 0.000 1.116 96 D CA -0.550 53.163 54.000 -0.479 0.000 0.853 96 D CB 1.131 41.831 40.800 -0.168 0.000 1.123 96 D HN 0.678 nan 8.370 nan 0.000 0.540 97 R N 2.282 122.185 120.500 -0.996 0.000 2.249 97 R HA -0.069 4.269 4.340 -0.004 0.000 0.230 97 R C 0.047 176.265 176.300 -0.137 0.000 1.121 97 R CA 0.927 56.692 56.100 -0.559 0.000 0.997 97 R CB 0.030 30.037 30.300 -0.489 0.000 0.867 97 R HN 0.207 nan 8.270 nan 0.000 0.465 98 D N 0.215 120.529 120.400 -0.143 0.000 2.349 98 D HA 0.133 4.770 4.640 -0.004 0.000 0.224 98 D C 0.605 176.902 176.300 -0.004 0.000 1.029 98 D CA 0.709 54.680 54.000 -0.048 0.000 0.879 98 D CB 0.268 41.035 40.800 -0.055 0.000 0.906 98 D HN 0.340 nan 8.370 nan 0.000 0.528 99 M N 0.000 119.610 119.600 0.017 0.000 2.572 99 M HA 0.000 4.477 4.480 -0.004 0.000 0.227 99 M CA 0.000 55.339 55.300 0.065 0.000 0.988 99 M CB 0.000 32.630 32.600 0.049 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411