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 3ln5_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 0.000 176.139 176.117 0.036 0.000 1.063 1 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 1 I CB 0.000 38.001 38.000 0.001 0.000 1.214 2 Q N 2.195 122.044 119.800 0.081 0.000 2.377 2 Q HA 0.716 5.072 4.340 0.026 0.000 0.271 2 Q C -1.035 175.077 176.000 0.186 0.000 1.077 2 Q CA -0.728 55.176 55.803 0.168 0.000 0.820 2 Q CB 3.032 31.870 28.738 0.168 0.000 1.347 2 Q HN 0.179 nan 8.270 nan 0.000 0.444 3 R N 0.522 121.189 120.500 0.278 0.000 2.561 3 R HA 0.406 4.762 4.340 0.026 0.000 0.297 3 R C -0.838 175.585 176.300 0.205 0.000 0.969 3 R CA -0.515 55.715 56.100 0.216 0.000 0.879 3 R CB 2.263 32.682 30.300 0.199 0.000 1.178 3 R HN 0.442 nan 8.270 nan 0.000 0.445 4 T N 3.885 118.516 114.554 0.129 0.000 2.889 4 T HA 0.328 4.694 4.350 0.026 0.000 0.291 4 T C -2.189 172.517 174.700 0.010 0.000 0.995 4 T CA -1.819 60.312 62.100 0.052 0.000 1.092 4 T CB 0.804 69.718 68.868 0.077 0.000 0.954 4 T HN 0.316 nan 8.240 nan 0.000 0.506 5 P HA 0.245 nan 4.420 nan 0.000 0.275 5 P C -0.750 176.564 177.300 0.023 0.000 1.227 5 P CA -0.364 62.734 63.100 -0.004 0.000 0.781 5 P CB 0.623 32.179 31.700 -0.240 0.000 0.906 6 K N 2.546 122.987 120.400 0.067 0.000 2.185 6 K HA 0.491 4.826 4.320 0.026 0.000 0.271 6 K C 0.048 176.676 176.600 0.048 0.000 1.013 6 K CA -0.400 55.920 56.287 0.055 0.000 0.943 6 K CB 0.487 33.026 32.500 0.064 0.000 0.998 6 K HN 0.443 nan 8.250 nan 0.000 0.468 7 I N 2.226 122.838 120.570 0.069 0.000 2.499 7 I HA 0.193 4.378 4.170 0.026 0.000 0.288 7 I C -0.703 175.512 176.117 0.163 0.000 1.048 7 I CA -0.684 60.673 61.300 0.096 0.000 1.062 7 I CB 1.940 39.976 38.000 0.060 0.000 1.238 7 I HN 0.406 nan 8.210 nan 0.000 0.426 8 Q N 5.137 125.098 119.800 0.268 0.000 2.356 8 Q HA 0.688 5.044 4.340 0.026 0.000 0.270 8 Q C -1.350 174.932 176.000 0.470 0.000 1.058 8 Q CA -0.919 55.091 55.803 0.346 0.000 0.802 8 Q CB 3.664 32.603 28.738 0.336 0.000 1.303 8 Q HN 0.402 nan 8.270 nan 0.000 0.444 9 V N 3.437 123.612 119.914 0.437 0.000 2.448 9 V HA 0.632 4.768 4.120 0.026 0.000 0.295 9 V C -1.075 175.358 176.094 0.565 0.000 1.025 9 V CA -0.678 61.843 62.300 0.368 0.000 0.859 9 V CB 0.561 32.544 31.823 0.267 0.000 0.988 9 V HN 0.772 nan 8.190 nan 0.000 0.431 10 Y N 1.466 121.865 120.300 0.165 0.000 2.779 10 Y HA 0.763 5.328 4.550 0.024 0.000 0.340 10 Y C -0.355 175.535 175.900 -0.017 0.000 1.252 10 Y CA -1.324 56.917 58.100 0.235 0.000 1.072 10 Y CB 0.836 39.418 38.460 0.203 0.000 1.343 10 Y HN 0.551 nan 8.280 nan 0.000 0.450 11 S N 0.712 116.545 115.700 0.221 0.000 2.651 11 S HA 0.473 4.959 4.470 0.026 0.000 0.291 11 S C 0.738 175.410 174.600 0.120 0.000 1.141 11 S CA -0.562 57.670 58.200 0.054 0.000 1.027 11 S CB 2.284 65.625 63.200 0.235 0.000 1.043 11 S HN 1.008 nan 8.310 nan 0.000 0.530 12 R N 0.563 121.063 120.500 -0.001 0.000 2.066 12 R HA -0.023 4.332 4.340 0.026 0.000 0.232 12 R C -0.107 176.067 176.300 -0.211 0.000 1.131 12 R CA 1.178 57.182 56.100 -0.160 0.000 0.955 12 R CB -0.273 29.819 30.300 -0.348 0.000 0.851 12 R HN 0.850 nan 8.270 nan 0.000 0.432 13 H N -0.436 118.729 119.070 0.159 0.000 2.651 13 H HA 0.361 4.933 4.556 0.027 0.000 0.353 13 H C -2.348 173.073 175.328 0.155 0.000 1.178 13 H CA -2.587 53.539 56.048 0.129 0.000 1.224 13 H CB 1.212 31.036 29.762 0.104 0.000 1.702 13 H HN 0.070 nan 8.280 nan 0.000 0.550 14 P HA 0.004 nan 4.420 nan 0.000 0.264 14 P C -0.861 176.569 177.300 0.216 0.000 1.183 14 P CA 0.089 63.315 63.100 0.210 0.000 0.763 14 P CB 0.348 32.135 31.700 0.145 0.000 0.807 15 A N 3.737 126.714 122.820 0.262 0.000 2.454 15 A HA 0.210 4.546 4.320 0.026 0.000 0.260 15 A C 0.086 177.764 177.584 0.157 0.000 1.106 15 A CA 0.054 52.258 52.037 0.277 0.000 0.780 15 A CB -0.221 19.082 19.000 0.505 0.000 1.044 15 A HN 0.549 nan 8.150 nan 0.000 0.498 16 E N 2.840 123.095 120.200 0.091 0.000 2.283 16 E HA 0.144 4.510 4.350 0.026 0.000 0.258 16 E C -1.075 175.534 176.600 0.015 0.000 0.893 16 E CA -1.021 55.408 56.400 0.048 0.000 0.798 16 E CB 1.128 30.845 29.700 0.027 0.000 1.242 16 E HN 0.713 nan 8.360 nan 0.000 0.414 17 N N 1.350 120.070 118.700 0.033 0.000 2.292 17 N HA -0.051 4.705 4.740 0.026 0.000 0.258 17 N C 1.167 176.670 175.510 -0.011 0.000 1.261 17 N CA 1.664 54.726 53.050 0.020 0.000 0.845 17 N CB 0.733 39.244 38.487 0.039 0.000 1.064 17 N HN 0.957 nan 8.380 nan 0.000 0.471 18 G N 0.807 109.587 108.800 -0.033 0.000 2.179 18 G HA2 -0.315 3.661 3.960 0.026 0.000 0.260 18 G HA3 -0.315 3.661 3.960 0.026 0.000 0.260 18 G C 0.193 175.056 174.900 -0.062 0.000 0.977 18 G CA 0.536 45.612 45.100 -0.039 0.000 0.641 18 G HN 0.661 nan 8.290 nan 0.000 0.533 19 K N 1.064 121.415 120.400 -0.083 0.000 2.235 19 K HA 0.579 4.915 4.320 0.026 0.000 0.266 19 K C 0.321 176.830 176.600 -0.152 0.000 0.980 19 K CA -0.113 56.120 56.287 -0.089 0.000 0.849 19 K CB 1.121 33.586 32.500 -0.058 0.000 1.098 19 K HN 0.108 nan 8.250 nan 0.000 0.445 20 S N 3.168 118.788 115.700 -0.135 0.000 2.549 20 S HA 0.103 4.589 4.470 0.026 0.000 0.283 20 S C -0.322 174.192 174.600 -0.144 0.000 1.320 20 S CA -0.168 57.925 58.200 -0.180 0.000 1.058 20 S CB 0.217 63.340 63.200 -0.128 0.000 0.882 20 S HN 0.777 nan 8.310 nan 0.000 0.498 21 N N 2.038 120.600 118.700 -0.231 0.000 3.418 21 N HA 0.521 5.277 4.740 0.026 0.000 0.316 21 N C -2.058 173.447 175.510 -0.008 0.000 1.601 21 N CA -0.645 52.404 53.050 -0.001 0.000 0.805 21 N CB 0.740 39.166 38.487 -0.100 0.000 1.873 21 N HN 0.518 nan 8.380 nan 0.000 0.615 22 F N 0.897 120.988 119.950 0.235 0.000 2.518 22 F HA 0.465 5.007 4.527 0.025 0.000 0.323 22 F C -0.184 175.561 175.800 -0.092 0.000 1.129 22 F CA -0.785 57.297 58.000 0.136 0.000 0.920 22 F CB 1.596 40.586 39.000 -0.016 0.000 1.160 22 F HN 0.226 nan 8.300 nan 0.000 0.440 23 L N 5.184 126.135 121.223 -0.452 0.000 2.276 23 L HA 0.502 4.858 4.340 0.026 0.000 0.286 23 L C -0.873 175.714 176.870 -0.471 0.000 1.061 23 L CA -0.069 54.162 54.840 -1.014 0.000 0.807 23 L CB 0.189 41.222 42.059 -1.709 0.000 1.177 23 L HN 0.452 nan 8.230 nan 0.000 0.429 24 N N 3.667 122.044 118.700 -0.539 0.000 2.314 24 N HA 0.438 5.193 4.740 0.026 0.000 0.304 24 N C -1.478 173.805 175.510 -0.378 0.000 1.073 24 N CA -0.339 52.436 53.050 -0.459 0.000 0.822 24 N CB 1.853 39.785 38.487 -0.926 0.000 1.280 24 N HN 0.665 nan 8.380 nan 0.000 0.489 25 c N 3.390 121.950 118.600 -0.067 0.000 2.344 25 c HA 0.447 5.033 4.570 0.026 0.000 0.326 25 c C -1.108 173.171 174.090 0.315 0.000 1.201 25 c CA -0.746 55.640 56.329 0.095 0.000 1.410 25 c CB -1.142 41.408 42.510 0.067 0.000 2.070 25 c HN 0.670 nan 8.230 nan 0.000 0.445 26 Y N 6.746 127.208 120.300 0.270 0.000 2.353 26 Y HA 0.576 5.145 4.550 0.031 0.000 0.340 26 Y C -0.052 176.025 175.900 0.295 0.000 0.972 26 Y CA -0.601 57.703 58.100 0.339 0.000 1.157 26 Y CB 1.212 39.935 38.460 0.437 0.000 1.157 26 Y HN 0.679 nan 8.280 nan 0.000 0.495 27 V N 3.611 123.531 119.914 0.009 0.000 2.459 27 V HA 0.950 5.085 4.120 0.026 0.000 0.295 27 V C -0.469 175.618 176.094 -0.010 0.000 1.029 27 V CA -0.270 62.026 62.300 -0.007 0.000 0.874 27 V CB 0.899 32.736 31.823 0.024 0.000 0.985 27 V HN 0.834 nan 8.190 nan 0.000 0.438 28 S N 1.668 117.405 115.700 0.061 0.000 2.656 28 S HA 0.825 5.311 4.470 0.026 0.000 0.273 28 S C 0.631 175.341 174.600 0.182 0.000 1.168 28 S CA 0.011 58.247 58.200 0.060 0.000 0.817 28 S CB 1.107 64.143 63.200 -0.273 0.000 1.146 28 S HN 2.630 nan 8.310 nan 0.000 0.475 29 G N 0.354 109.200 108.800 0.076 0.000 2.179 29 G HA2 -0.202 3.774 3.960 0.026 0.000 0.257 29 G HA3 -0.202 3.774 3.960 0.026 0.000 0.257 29 G C -0.205 174.775 174.900 0.133 0.000 1.010 29 G CA 0.765 45.914 45.100 0.081 0.000 0.736 29 G HN 1.661 nan 8.290 nan 0.000 0.513 30 F N -0.969 119.037 119.950 0.093 0.000 2.432 30 F HA 0.900 5.442 4.527 0.025 0.000 0.329 30 F C 0.060 176.034 175.800 0.291 0.000 1.076 30 F CA -1.819 56.201 58.000 0.032 0.000 1.018 30 F CB 1.512 40.333 39.000 -0.298 0.000 1.201 30 F HN 0.161 nan 8.300 nan 0.000 0.489 31 H N 1.822 121.138 119.070 0.411 0.000 3.087 31 H HA 0.333 4.903 4.556 0.023 0.000 0.348 31 H C -3.008 172.593 175.328 0.455 0.000 1.092 31 H CA -1.536 54.775 56.048 0.438 0.000 1.285 31 H CB 3.078 32.999 29.762 0.265 0.000 1.875 31 H HN 0.483 nan 8.280 nan 0.000 0.512 32 P HA 0.058 nan 4.420 nan 0.000 0.289 32 P C 0.667 178.028 177.300 0.101 0.000 1.299 32 P CA -0.159 63.003 63.100 0.102 0.000 0.766 32 P CB 0.880 32.613 31.700 0.056 0.000 1.226 33 S N -2.675 112.777 115.700 -0.413 0.000 2.496 33 S HA -0.006 4.479 4.470 0.026 0.000 0.224 33 S C 0.527 175.123 174.600 -0.006 0.000 0.996 33 S CA 0.173 58.053 58.200 -0.533 0.000 0.927 33 S CB -0.877 61.435 63.200 -1.479 0.000 0.774 33 S HN 0.301 nan 8.310 nan 0.000 0.524 34 D N 1.719 122.089 120.400 -0.050 0.000 2.487 34 D HA 0.402 5.058 4.640 0.026 0.000 0.243 34 D C -0.470 175.836 176.300 0.010 0.000 1.154 34 D CA 0.633 54.608 54.000 -0.041 0.000 0.876 34 D CB 0.663 41.412 40.800 -0.085 0.000 1.161 34 D HN 0.417 nan 8.370 nan 0.000 0.478 35 I N 1.107 121.649 120.570 -0.047 0.000 2.841 35 I HA 0.180 4.366 4.170 0.026 0.000 0.298 35 I C -1.333 174.705 176.117 -0.133 0.000 1.304 35 I CA -0.690 60.533 61.300 -0.128 0.000 1.019 35 I CB 2.306 40.053 38.000 -0.421 0.000 1.282 35 I HN 0.126 nan 8.210 nan 0.000 0.432 36 E N 5.613 125.717 120.200 -0.160 0.000 2.165 36 E HA 0.632 4.998 4.350 0.026 0.000 0.266 36 E C -1.934 174.511 176.600 -0.258 0.000 0.889 36 E CA -0.586 55.714 56.400 -0.167 0.000 0.756 36 E CB 1.885 31.516 29.700 -0.115 0.000 1.131 36 E HN 0.379 nan 8.360 nan 0.000 0.411 37 V N 4.836 124.512 119.914 -0.396 0.000 2.525 37 V HA 0.381 4.517 4.120 0.026 0.000 0.299 37 V C -0.824 174.989 176.094 -0.468 0.000 1.034 37 V CA -0.892 61.059 62.300 -0.580 0.000 0.863 37 V CB 1.919 33.000 31.823 -1.236 0.000 0.999 37 V HN 0.710 nan 8.190 nan 0.000 0.423 38 D N 4.126 124.357 120.400 -0.281 0.000 2.481 38 D HA 0.559 5.215 4.640 0.026 0.000 0.244 38 D C -0.665 175.561 176.300 -0.123 0.000 1.057 38 D CA -0.339 53.560 54.000 -0.168 0.000 0.848 38 D CB 2.959 43.698 40.800 -0.102 0.000 1.388 38 D HN 0.298 nan 8.370 nan 0.000 0.475 39 L N 1.872 123.049 121.223 -0.077 0.000 2.312 39 L HA 0.458 4.814 4.340 0.026 0.000 0.281 39 L C -0.171 176.699 176.870 0.000 0.000 1.070 39 L CA -0.632 54.185 54.840 -0.039 0.000 0.805 39 L CB 0.929 42.960 42.059 -0.047 0.000 1.174 39 L HN 0.133 nan 8.230 nan 0.000 0.434 40 L N 3.731 124.973 121.223 0.032 0.000 2.346 40 L HA 0.534 4.890 4.340 0.026 0.000 0.274 40 L C -0.318 176.582 176.870 0.049 0.000 1.007 40 L CA -0.648 54.210 54.840 0.030 0.000 0.818 40 L CB 2.062 44.129 42.059 0.012 0.000 1.284 40 L HN 0.509 nan 8.230 nan 0.000 0.424 41 K N 3.249 123.632 120.400 -0.029 0.000 2.394 41 K HA 0.280 4.616 4.320 0.026 0.000 0.260 41 K C -0.324 176.166 176.600 -0.182 0.000 0.967 41 K CA -0.483 55.675 56.287 -0.215 0.000 0.855 41 K CB 0.676 33.097 32.500 -0.131 0.000 1.101 41 K HN 0.629 nan 8.250 nan 0.000 0.433 42 N N 3.299 121.866 118.700 -0.221 0.000 2.710 42 N HA -0.232 4.523 4.740 0.026 0.000 0.249 42 N C 0.496 175.967 175.510 -0.065 0.000 1.059 42 N CA 1.509 54.488 53.050 -0.119 0.000 0.720 42 N CB -1.123 37.300 38.487 -0.107 0.000 0.983 42 N HN 1.117 nan 8.380 nan 0.000 0.544 43 G N -1.071 107.700 108.800 -0.049 0.000 2.176 43 G HA2 -0.307 3.669 3.960 0.026 0.000 0.253 43 G HA3 -0.307 3.669 3.960 0.026 0.000 0.253 43 G C -0.211 174.675 174.900 -0.024 0.000 0.979 43 G CA 0.616 45.700 45.100 -0.026 0.000 0.641 43 G HN 0.560 nan 8.290 nan 0.000 0.530 44 E N 0.004 120.187 120.200 -0.029 0.000 2.195 44 E HA 0.455 4.821 4.350 0.026 0.000 0.271 44 E C 0.353 176.945 176.600 -0.013 0.000 0.923 44 E CA -1.002 55.386 56.400 -0.020 0.000 0.790 44 E CB 1.487 31.175 29.700 -0.019 0.000 1.155 44 E HN 0.307 nan 8.360 nan 0.000 0.402 45 R N 3.589 124.082 120.500 -0.011 0.000 2.484 45 R HA 0.077 4.432 4.340 0.026 0.000 0.293 45 R C -0.286 176.014 176.300 0.001 0.000 1.023 45 R CA -0.031 56.063 56.100 -0.009 0.000 1.037 45 R CB 0.162 30.453 30.300 -0.015 0.000 0.951 45 R HN 0.501 nan 8.270 nan 0.000 0.418 46 I N 3.958 124.534 120.570 0.010 0.000 2.575 46 I HA -0.033 4.152 4.170 0.026 0.000 0.285 46 I C 1.436 177.559 176.117 0.010 0.000 1.085 46 I CA 0.270 61.582 61.300 0.021 0.000 1.403 46 I CB 1.420 39.441 38.000 0.035 0.000 1.409 46 I HN 0.814 nan 8.210 nan 0.000 0.557 47 E N 4.535 124.741 120.200 0.011 0.000 2.166 47 E HA 0.030 4.396 4.350 0.026 0.000 0.192 47 E C 0.283 176.886 176.600 0.005 0.000 0.967 47 E CA 0.383 56.787 56.400 0.007 0.000 0.840 47 E CB 0.448 30.153 29.700 0.007 0.000 0.795 47 E HN 0.443 nan 8.360 nan 0.000 0.470 48 K N 1.591 121.993 120.400 0.003 0.000 2.180 48 K HA 0.243 4.579 4.320 0.026 0.000 0.250 48 K C -1.307 175.279 176.600 -0.024 0.000 1.135 48 K CA -0.251 56.032 56.287 -0.007 0.000 1.037 48 K CB 1.493 33.992 32.500 -0.001 0.000 1.624 48 K HN -0.085 nan 8.250 nan 0.000 0.382 49 V N 2.561 122.457 119.914 -0.029 0.000 2.487 49 V HA 0.231 4.367 4.120 0.026 0.000 0.298 49 V C -0.136 175.885 176.094 -0.122 0.000 1.028 49 V CA -0.906 61.361 62.300 -0.056 0.000 0.860 49 V CB 1.792 33.632 31.823 0.028 0.000 0.991 49 V HN 0.580 nan 8.190 nan 0.000 0.427 50 E N 2.905 122.871 120.200 -0.390 0.000 2.243 50 E HA 0.741 5.107 4.350 0.026 0.000 0.260 50 E C -1.230 174.983 176.600 -0.645 0.000 0.985 50 E CA -0.838 55.222 56.400 -0.567 0.000 0.858 50 E CB 2.002 31.258 29.700 -0.740 0.000 1.210 50 E HN 0.965 nan 8.360 nan 0.000 0.411 51 H N -2.402 116.404 119.070 -0.439 0.000 2.961 51 H HA 0.449 5.022 4.556 0.029 0.000 0.371 51 H C -0.717 174.574 175.328 -0.062 0.000 1.190 51 H CA -1.119 54.696 56.048 -0.389 0.000 1.138 51 H CB 0.913 30.132 29.762 -0.905 0.000 1.816 51 H HN 0.446 nan 8.280 nan 0.000 0.551 52 S N 0.789 116.599 115.700 0.183 0.000 2.596 52 S HA 0.073 4.559 4.470 0.026 0.000 0.260 52 S C -0.262 174.433 174.600 0.160 0.000 1.336 52 S CA -0.696 57.596 58.200 0.153 0.000 0.993 52 S CB 0.356 63.654 63.200 0.164 0.000 0.923 52 S HN 0.693 nan 8.310 nan 0.000 0.567 53 D N 1.035 121.488 120.400 0.089 0.000 2.390 53 D HA 0.161 4.817 4.640 0.026 0.000 0.249 53 D C 0.148 176.474 176.300 0.042 0.000 1.144 53 D CA -0.334 53.712 54.000 0.077 0.000 0.880 53 D CB 0.575 41.393 40.800 0.031 0.000 1.182 53 D HN 0.482 nan 8.370 nan 0.000 0.451 54 L N 2.502 123.757 121.223 0.053 0.000 2.601 54 L HA -0.039 4.317 4.340 0.026 0.000 0.277 54 L C -0.273 176.575 176.870 -0.036 0.000 1.219 54 L CA 0.911 55.763 54.840 0.020 0.000 0.915 54 L CB -0.077 42.014 42.059 0.054 0.000 1.160 54 L HN 0.261 nan 8.230 nan 0.000 0.494 55 S N 4.273 119.832 115.700 -0.235 0.000 2.806 55 S HA 0.849 5.335 4.470 0.026 0.000 0.306 55 S C -0.891 173.473 174.600 -0.393 0.000 1.167 55 S CA -0.335 57.632 58.200 -0.388 0.000 0.847 55 S CB 1.636 64.472 63.200 -0.606 0.000 1.216 55 S HN 0.598 nan 8.310 nan 0.000 0.532 56 F N -1.280 118.456 119.950 -0.358 0.000 2.662 56 F HA 0.862 5.405 4.527 0.027 0.000 0.312 56 F C -0.469 175.324 175.800 -0.013 0.000 1.113 56 F CA -0.922 56.902 58.000 -0.294 0.000 0.951 56 F CB 0.848 39.471 39.000 -0.629 0.000 1.344 56 F HN 0.432 nan 8.300 nan 0.000 0.462 57 S N 0.497 116.378 115.700 0.302 0.000 2.707 57 S HA 0.325 4.811 4.470 0.026 0.000 0.276 57 S C 0.796 175.386 174.600 -0.017 0.000 1.179 57 S CA -0.938 57.348 58.200 0.144 0.000 0.992 57 S CB 1.477 64.738 63.200 0.102 0.000 1.030 57 S HN 0.708 nan 8.310 nan 0.000 0.554 58 K N 0.978 121.300 120.400 -0.130 0.000 2.211 58 K HA -0.140 4.196 4.320 0.026 0.000 0.204 58 K C 0.866 177.211 176.600 -0.425 0.000 1.047 58 K CA 1.516 57.627 56.287 -0.292 0.000 0.935 58 K CB -0.238 32.145 32.500 -0.195 0.000 0.728 58 K HN 0.617 nan 8.250 nan 0.000 0.452 59 D N -1.445 118.827 120.400 -0.213 0.000 2.319 59 D HA -0.125 4.531 4.640 0.026 0.000 0.230 59 D C -0.127 176.186 176.300 0.022 0.000 1.094 59 D CA -0.073 53.861 54.000 -0.111 0.000 0.856 59 D CB -0.401 40.397 40.800 -0.002 0.000 0.915 59 D HN 0.377 nan 8.370 nan 0.000 0.517 60 W N -0.033 121.249 121.300 -0.030 0.000 1.628 60 W HA -0.290 4.384 4.660 0.023 0.000 0.245 60 W C 0.465 176.781 176.519 -0.339 0.000 0.995 60 W CA 0.535 57.734 57.345 -0.243 0.000 0.424 60 W CB -2.368 26.919 29.460 -0.289 0.000 2.004 60 W HN 0.211 nan 8.180 nan 0.000 1.271 61 S N 0.857 116.571 115.700 0.024 0.000 2.576 61 S HA 0.574 5.060 4.470 0.026 0.000 0.276 61 S C -0.168 174.298 174.600 -0.224 0.000 1.339 61 S CA -0.565 57.614 58.200 -0.034 0.000 1.039 61 S CB 0.763 63.993 63.200 0.051 0.000 0.902 61 S HN 0.074 nan 8.310 nan 0.000 0.516 62 F N 1.813 121.554 119.950 -0.348 0.000 2.370 62 F HA 0.576 5.116 4.527 0.022 0.000 0.324 62 F C 0.215 175.678 175.800 -0.563 0.000 1.116 62 F CA -0.497 57.180 58.000 -0.539 0.000 1.123 62 F CB 0.868 39.336 39.000 -0.887 0.000 1.238 62 F HN 0.772 nan 8.300 nan 0.000 0.536 63 Y N -0.366 119.885 120.300 -0.081 0.000 2.552 63 Y HA 0.810 5.374 4.550 0.024 0.000 0.337 63 Y C -2.115 173.909 175.900 0.207 0.000 1.094 63 Y CA -1.745 56.373 58.100 0.031 0.000 1.028 63 Y CB 1.133 39.593 38.460 -0.000 0.000 1.321 63 Y HN 0.493 nan 8.280 nan 0.000 0.456 64 L N 3.584 125.057 121.223 0.418 0.000 2.445 64 L HA 0.521 4.877 4.340 0.026 0.000 0.262 64 L C -1.703 175.437 176.870 0.450 0.000 0.974 64 L CA -1.095 53.951 54.840 0.344 0.000 0.822 64 L CB 2.591 44.826 42.059 0.293 0.000 1.339 64 L HN 0.762 nan 8.230 nan 0.000 0.409 65 L N 2.594 124.050 121.223 0.389 0.000 2.287 65 L HA 0.512 4.868 4.340 0.026 0.000 0.287 65 L C -1.279 175.749 176.870 0.263 0.000 1.022 65 L CA 0.067 55.162 54.840 0.425 0.000 0.814 65 L CB 0.893 43.162 42.059 0.350 0.000 1.217 65 L HN 0.254 nan 8.230 nan 0.000 0.420 66 Y N 5.421 125.886 120.300 0.274 0.000 2.342 66 Y HA 0.589 5.157 4.550 0.029 0.000 0.334 66 Y C -0.557 175.446 175.900 0.173 0.000 1.067 66 Y CA -0.123 58.082 58.100 0.175 0.000 1.128 66 Y CB 1.291 39.791 38.460 0.067 0.000 1.200 66 Y HN 0.581 nan 8.280 nan 0.000 0.464 67 Y N -0.893 119.480 120.300 0.122 0.000 2.571 67 Y HA 0.775 5.340 4.550 0.025 0.000 0.341 67 Y C -0.983 174.975 175.900 0.096 0.000 1.076 67 Y CA -1.359 56.770 58.100 0.049 0.000 1.029 67 Y CB 1.827 40.297 38.460 0.017 0.000 1.308 67 Y HN 0.509 nan 8.280 nan 0.000 0.461 68 T N 1.267 115.932 114.554 0.185 0.000 2.982 68 T HA 0.223 4.589 4.350 0.026 0.000 0.321 68 T C -1.670 173.034 174.700 0.006 0.000 1.229 68 T CA -0.672 61.481 62.100 0.089 0.000 1.044 68 T CB 1.461 70.304 68.868 -0.042 0.000 1.184 68 T HN 0.915 nan 8.240 nan 0.000 0.477 69 E N 3.484 123.579 120.200 -0.175 0.000 2.366 69 E HA 0.437 4.803 4.350 0.026 0.000 0.266 69 E C -0.885 175.622 176.600 -0.154 0.000 1.015 69 E CA -0.208 55.834 56.400 -0.597 0.000 0.906 69 E CB 0.253 29.610 29.700 -0.572 0.000 0.979 69 E HN 0.429 nan 8.360 nan 0.000 0.443 70 F N 0.918 120.604 119.950 -0.441 0.000 2.631 70 F HA 0.468 5.013 4.527 0.029 0.000 0.308 70 F C -1.405 174.246 175.800 -0.248 0.000 1.097 70 F CA -1.362 56.453 58.000 -0.309 0.000 0.952 70 F CB 1.368 40.105 39.000 -0.438 0.000 1.307 70 F HN 0.061 nan 8.300 nan 0.000 0.450 71 T N 4.637 118.951 114.554 -0.400 0.000 2.893 71 T HA 0.451 4.817 4.350 0.026 0.000 0.324 71 T C -2.742 171.732 174.700 -0.377 0.000 1.082 71 T CA -1.103 60.734 62.100 -0.438 0.000 0.983 71 T CB 1.005 69.764 68.868 -0.180 0.000 1.005 71 T HN 0.436 nan 8.240 nan 0.000 0.475 72 P HA 0.288 nan 4.420 nan 0.000 0.272 72 P C -0.154 177.184 177.300 0.064 0.000 1.223 72 P CA -0.186 62.835 63.100 -0.130 0.000 0.784 72 P CB 0.733 32.401 31.700 -0.053 0.000 0.923 73 T N -3.036 111.641 114.554 0.204 0.000 2.838 73 T HA 0.252 4.618 4.350 0.026 0.000 0.292 73 T C 0.950 175.742 174.700 0.153 0.000 1.113 73 T CA -0.648 61.534 62.100 0.136 0.000 1.008 73 T CB 1.677 70.610 68.868 0.109 0.000 1.259 73 T HN 0.411 nan 8.240 nan 0.000 0.520 74 E N 0.384 120.641 120.200 0.095 0.000 2.106 74 E HA -0.138 4.228 4.350 0.026 0.000 0.192 74 E C 1.828 178.474 176.600 0.076 0.000 0.984 74 E CA 1.395 57.840 56.400 0.074 0.000 0.806 74 E CB -0.015 29.712 29.700 0.044 0.000 0.750 74 E HN 0.701 nan 8.360 nan 0.000 0.458 75 K N -0.212 120.232 120.400 0.073 0.000 2.168 75 K HA 0.041 4.377 4.320 0.026 0.000 0.201 75 K C 0.243 176.876 176.600 0.056 0.000 1.049 75 K CA 0.263 56.581 56.287 0.052 0.000 0.974 75 K CB 0.038 32.557 32.500 0.033 0.000 0.792 75 K HN -0.126 nan 8.250 nan 0.000 0.463 76 D N 2.897 123.345 120.400 0.080 0.000 2.493 76 D HA 0.030 4.686 4.640 0.026 0.000 0.240 76 D C -0.728 175.592 176.300 0.034 0.000 1.142 76 D CA 0.654 54.661 54.000 0.012 0.000 0.872 76 D CB 0.930 41.754 40.800 0.040 0.000 1.173 76 D HN 0.247 nan 8.370 nan 0.000 0.467 77 E N 1.578 121.717 120.200 -0.101 0.000 2.151 77 E HA 0.290 4.656 4.350 0.026 0.000 0.275 77 E C -0.773 175.752 176.600 -0.124 0.000 0.936 77 E CA -0.582 55.819 56.400 0.001 0.000 0.777 77 E CB 1.104 30.810 29.700 0.009 0.000 1.108 77 E HN 0.338 nan 8.360 nan 0.000 0.401 78 Y N 0.905 121.362 120.300 0.263 0.000 2.509 78 Y HA 0.724 5.288 4.550 0.025 0.000 0.341 78 Y C 0.242 176.250 175.900 0.179 0.000 1.038 78 Y CA -0.655 57.560 58.100 0.193 0.000 1.089 78 Y CB 2.117 40.673 38.460 0.161 0.000 1.241 78 Y HN 0.580 nan 8.280 nan 0.000 0.468 79 A N 0.317 123.284 122.820 0.244 0.000 2.581 79 A HA 0.691 5.027 4.320 0.026 0.000 0.290 79 A C -1.913 175.721 177.584 0.084 0.000 1.119 79 A CA -0.727 51.408 52.037 0.162 0.000 0.670 79 A CB 1.103 20.166 19.000 0.106 0.000 1.280 79 A HN 0.806 nan 8.150 nan 0.000 0.425 80 c N 0.382 119.017 118.600 0.058 0.000 2.408 80 c HA 0.835 5.420 4.570 0.026 0.000 0.321 80 c C -0.104 173.976 174.090 -0.018 0.000 1.245 80 c CA -0.455 55.875 56.329 0.002 0.000 1.523 80 c CB 0.520 43.036 42.510 0.009 0.000 2.178 80 c HN 0.872 nan 8.230 nan 0.000 0.488 81 R N 4.634 125.100 120.500 -0.058 0.000 2.343 81 R HA 0.759 5.115 4.340 0.026 0.000 0.320 81 R C -1.693 174.542 176.300 -0.108 0.000 0.956 81 R CA -0.307 55.755 56.100 -0.062 0.000 0.836 81 R CB 1.288 31.557 30.300 -0.053 0.000 1.151 81 R HN 0.649 nan 8.270 nan 0.000 0.450 82 V N 4.497 124.355 119.914 -0.094 0.000 2.487 82 V HA 0.384 4.520 4.120 0.026 0.000 0.298 82 V C -0.630 175.409 176.094 -0.093 0.000 1.028 82 V CA -0.942 61.281 62.300 -0.128 0.000 0.860 82 V CB 1.754 33.499 31.823 -0.131 0.000 0.991 82 V HN 0.727 nan 8.190 nan 0.000 0.427 83 N N 2.546 121.185 118.700 -0.101 0.000 2.269 83 N HA 0.546 5.302 4.740 0.026 0.000 0.304 83 N C -1.257 174.240 175.510 -0.021 0.000 1.072 83 N CA -0.427 52.590 53.050 -0.055 0.000 0.802 83 N CB 1.738 40.190 38.487 -0.058 0.000 1.348 83 N HN 0.908 nan 8.380 nan 0.000 0.484 84 H N 1.478 120.479 119.070 -0.114 0.000 3.037 84 H HA 0.186 4.750 4.556 0.012 0.000 0.355 84 H C -0.021 175.277 175.328 -0.051 0.000 1.263 84 H CA -0.519 55.464 56.048 -0.109 0.000 1.129 84 H CB 1.692 31.374 29.762 -0.133 0.000 1.861 84 H HN 0.270 nan 8.280 nan 0.000 0.546 85 V N 2.665 122.245 119.914 -0.557 0.000 2.568 85 V HA -0.212 3.924 4.120 0.026 0.000 0.253 85 V C 2.103 178.139 176.094 -0.097 0.000 1.072 85 V CA 3.005 65.130 62.300 -0.291 0.000 1.084 85 V CB -0.671 30.968 31.823 -0.307 0.000 0.676 85 V HN 0.907 nan 8.190 nan 0.000 0.469 86 T N -1.839 112.746 114.554 0.052 0.000 3.113 86 T HA 0.101 4.467 4.350 0.026 0.000 0.263 86 T C 0.578 175.340 174.700 0.102 0.000 1.143 86 T CA 0.386 62.579 62.100 0.154 0.000 1.090 86 T CB -0.450 68.593 68.868 0.291 0.000 0.922 86 T HN 0.382 nan 8.240 nan 0.000 0.521 87 L N 2.224 123.495 121.223 0.080 0.000 2.296 87 L HA 0.392 4.748 4.340 0.026 0.000 0.286 87 L C 1.546 178.425 176.870 0.016 0.000 1.023 87 L CA -0.745 54.123 54.840 0.046 0.000 0.812 87 L CB 1.820 43.905 42.059 0.044 0.000 1.223 87 L HN 0.148 nan 8.230 nan 0.000 0.421 88 S N 1.739 117.447 115.700 0.013 0.000 2.368 88 S HA -0.091 4.395 4.470 0.026 0.000 0.224 88 S C 0.518 175.116 174.600 -0.003 0.000 1.029 88 S CA 0.457 58.658 58.200 0.003 0.000 0.988 88 S CB -0.188 63.015 63.200 0.005 0.000 0.838 88 S HN 0.734 nan 8.310 nan 0.000 0.462 89 Q N 0.355 120.154 119.800 -0.001 0.000 2.456 89 Q HA 0.586 4.942 4.340 0.026 0.000 0.283 89 Q C -3.492 172.504 176.000 -0.008 0.000 1.084 89 Q CA -2.721 53.078 55.803 -0.007 0.000 0.801 89 Q CB 0.575 29.310 28.738 -0.006 0.000 1.434 89 Q HN -0.044 nan 8.270 nan 0.000 0.419 90 P HA -0.036 nan 4.420 nan 0.000 0.264 90 P C -0.963 176.328 177.300 -0.015 0.000 1.179 90 P CA 0.271 63.358 63.100 -0.023 0.000 0.763 90 P CB 0.446 32.127 31.700 -0.030 0.000 0.806 91 K N 3.248 123.637 120.400 -0.018 0.000 2.185 91 K HA 0.451 4.786 4.320 0.026 0.000 0.269 91 K C -0.713 175.882 176.600 -0.008 0.000 0.987 91 K CA -0.554 55.729 56.287 -0.008 0.000 0.865 91 K CB 0.487 32.985 32.500 -0.004 0.000 1.090 91 K HN 0.388 nan 8.250 nan 0.000 0.450 92 I N 4.457 125.029 120.570 0.005 0.000 2.378 92 I HA 0.254 4.440 4.170 0.026 0.000 0.291 92 I C -0.786 175.350 176.117 0.032 0.000 0.992 92 I CA -1.151 60.157 61.300 0.013 0.000 1.154 92 I CB 1.924 39.932 38.000 0.013 0.000 1.315 92 I HN 0.252 nan 8.210 nan 0.000 0.448 93 V N 6.628 126.571 119.914 0.048 0.000 2.444 93 V HA 0.306 4.442 4.120 0.026 0.000 0.294 93 V C 0.005 176.165 176.094 0.110 0.000 1.022 93 V CA -0.957 61.388 62.300 0.076 0.000 0.850 93 V CB 1.636 33.511 31.823 0.087 0.000 0.992 93 V HN 0.644 nan 8.190 nan 0.000 0.426 94 K N 3.149 123.617 120.400 0.114 0.000 2.270 94 K HA 0.190 4.526 4.320 0.026 0.000 0.276 94 K C -0.503 176.236 176.600 0.232 0.000 1.023 94 K CA -0.469 55.911 56.287 0.155 0.000 0.955 94 K CB 1.124 33.687 32.500 0.105 0.000 0.975 94 K HN 0.672 nan 8.250 nan 0.000 0.471 95 W N 4.465 125.827 121.300 0.103 0.000 2.368 95 W HA 0.010 4.684 4.660 0.023 0.000 0.316 95 W C -0.515 176.078 176.519 0.124 0.000 1.375 95 W CA -0.022 57.394 57.345 0.118 0.000 1.261 95 W CB 0.201 29.738 29.460 0.128 0.000 1.298 95 W HN 0.426 nan 8.180 nan 0.000 0.539 96 D N 6.152 126.370 120.400 -0.302 0.000 2.471 96 D HA 0.152 4.808 4.640 0.026 0.000 0.245 96 D C 1.285 177.262 176.300 -0.538 0.000 1.116 96 D CA -0.580 53.176 54.000 -0.406 0.000 0.853 96 D CB 1.132 41.855 40.800 -0.127 0.000 1.123 96 D HN 0.666 nan 8.370 nan 0.000 0.540 97 R N 2.135 122.168 120.500 -0.778 0.000 2.285 97 R HA -0.024 4.332 4.340 0.026 0.000 0.213 97 R C -0.283 175.956 176.300 -0.101 0.000 1.068 97 R CA 0.707 56.543 56.100 -0.441 0.000 1.004 97 R CB 0.098 30.141 30.300 -0.428 0.000 0.873 97 R HN 0.135 nan 8.270 nan 0.000 0.467 98 D N 0.071 120.404 120.400 -0.111 0.000 2.328 98 D HA 0.151 4.807 4.640 0.026 0.000 0.221 98 D C 0.299 176.599 176.300 -0.001 0.000 1.072 98 D CA 0.474 54.454 54.000 -0.034 0.000 0.850 98 D CB 0.346 41.121 40.800 -0.042 0.000 0.922 98 D HN 0.185 nan 8.370 nan 0.000 0.516 99 M N 0.000 119.613 119.600 0.021 0.000 2.572 99 M HA 0.000 4.496 4.480 0.026 0.000 0.227 99 M CA 0.000 55.333 55.300 0.055 0.000 0.988 99 M CB 0.000 32.633 32.600 0.055 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411