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 3lgm_1_B DATA FIRST_RESID -1 DATA SEQUENCE AHMFMAENRL QLQKGSAEET IERFYNRQGI ETIEGFQQMF VTKTLNTEDT DATA SEQUENCE DEVKILTIWE SEDSFNNWLN SDVFKEAHKN VRLKSDDDGQ QSPILSNKVF DATA SEQUENCE KYDIGYHYQK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.691 177.584 0.178 0.000 1.274 -1 A CA 0.000 52.074 52.037 0.061 0.000 0.836 -1 A CB 0.000 19.029 19.000 0.048 0.000 0.831 0 H N 1.643 120.766 119.070 0.088 0.000 2.771 0 H HA 0.360 4.911 4.556 -0.008 0.000 0.364 0 H C 0.707 176.110 175.328 0.125 0.000 1.133 0 H CA -0.045 56.063 56.048 0.102 0.000 1.423 0 H CB 0.640 30.472 29.762 0.116 0.000 1.425 0 H HN 0.680 nan 8.280 nan 0.000 0.606 1 M N 1.922 121.658 119.600 0.227 0.000 2.198 1 M HA 0.090 4.564 4.480 -0.009 0.000 0.315 1 M C -0.456 176.021 176.300 0.295 0.000 1.134 1 M CA 0.386 55.806 55.300 0.201 0.000 1.171 1 M CB 0.515 33.156 32.600 0.068 0.000 1.413 1 M HN 0.413 nan 8.290 nan 0.000 0.467 2 F N 2.059 122.117 119.950 0.180 0.000 2.532 2 F HA 0.665 5.187 4.527 -0.008 0.000 0.321 2 F C -0.999 174.953 175.800 0.253 0.000 1.089 2 F CA -0.936 57.185 58.000 0.202 0.000 0.926 2 F CB 1.413 40.528 39.000 0.191 0.000 1.168 2 F HN 0.497 nan 8.300 nan 0.000 0.459 3 M N 5.436 124.679 119.600 -0.596 0.000 2.326 3 M HA 0.762 5.237 4.480 -0.009 0.000 0.306 3 M C -1.795 174.091 176.300 -0.690 0.000 1.054 3 M CA -0.588 54.491 55.300 -0.368 0.000 0.922 3 M CB 1.688 34.198 32.600 -0.149 0.000 1.632 3 M HN 0.809 nan 8.290 nan 0.000 0.436 4 A N 3.841 126.459 122.820 -0.337 0.000 2.330 4 A HA 0.621 4.935 4.320 -0.009 0.000 0.327 4 A C -1.131 176.506 177.584 0.088 0.000 1.155 4 A CA -0.568 51.292 52.037 -0.296 0.000 0.803 4 A CB 1.114 19.608 19.000 -0.845 0.000 1.208 4 A HN 0.858 nan 8.150 nan 0.000 0.477 5 E N 2.144 122.468 120.200 0.207 0.000 2.187 5 E HA 0.336 4.681 4.350 -0.009 0.000 0.268 5 E C -1.312 175.487 176.600 0.332 0.000 0.896 5 E CA -0.673 55.901 56.400 0.291 0.000 0.766 5 E CB 1.067 30.991 29.700 0.374 0.000 1.142 5 E HN 0.576 nan 8.360 nan 0.000 0.408 6 N N 3.678 122.568 118.700 0.317 0.000 2.444 6 N HA 0.184 4.918 4.740 -0.009 0.000 0.262 6 N C -1.367 174.301 175.510 0.264 0.000 0.974 6 N CA -0.473 52.770 53.050 0.322 0.000 0.933 6 N CB 0.973 39.685 38.487 0.376 0.000 1.137 6 N HN 0.463 nan 8.380 nan 0.000 0.498 7 R N 4.723 125.396 120.500 0.288 0.000 2.215 7 R HA 0.363 4.698 4.340 -0.009 0.000 0.336 7 R C -0.769 175.645 176.300 0.190 0.000 0.996 7 R CA -0.506 55.730 56.100 0.226 0.000 0.847 7 R CB 0.342 30.813 30.300 0.285 0.000 1.127 7 R HN 0.520 nan 8.270 nan 0.000 0.465 8 L N 4.339 125.650 121.223 0.147 0.000 2.276 8 L HA 0.294 4.629 4.340 -0.009 0.000 0.286 8 L C 0.223 177.157 176.870 0.107 0.000 1.061 8 L CA -0.347 54.576 54.840 0.138 0.000 0.807 8 L CB 1.563 43.710 42.059 0.146 0.000 1.177 8 L HN 0.543 nan 8.230 nan 0.000 0.429 9 Q N 4.792 124.653 119.800 0.102 0.000 2.296 9 Q HA 0.561 4.896 4.340 -0.009 0.000 0.257 9 Q C -1.458 174.585 176.000 0.072 0.000 0.942 9 Q CA -0.405 55.446 55.803 0.080 0.000 0.939 9 Q CB 1.023 29.808 28.738 0.078 0.000 1.198 9 Q HN 0.592 nan 8.270 nan 0.000 0.429 10 L N 2.536 123.796 121.223 0.061 0.000 2.354 10 L HA 0.424 4.759 4.340 -0.009 0.000 0.264 10 L C -0.139 176.757 176.870 0.044 0.000 1.008 10 L CA -1.162 53.712 54.840 0.056 0.000 0.819 10 L CB 2.106 44.200 42.059 0.059 0.000 1.339 10 L HN 0.616 nan 8.230 nan 0.000 0.420 11 Q N 1.668 121.491 119.800 0.039 0.000 2.304 11 Q HA -0.007 4.328 4.340 -0.009 0.000 0.301 11 Q C -0.158 175.859 176.000 0.029 0.000 1.063 11 Q CA 0.435 56.256 55.803 0.031 0.000 0.947 11 Q CB 0.704 29.458 28.738 0.027 0.000 1.201 11 Q HN 0.305 nan 8.270 nan 0.000 0.389 12 K N 0.782 121.197 120.400 0.025 0.000 2.550 12 K HA -0.111 4.204 4.320 -0.009 0.000 0.280 12 K C 0.801 177.414 176.600 0.021 0.000 0.987 12 K CA 1.109 57.409 56.287 0.022 0.000 1.048 12 K CB -0.085 32.427 32.500 0.019 0.000 0.879 12 K HN 0.847 nan 8.250 nan 0.000 0.491 13 G N 1.860 110.672 108.800 0.021 0.000 2.205 13 G HA2 -0.340 3.615 3.960 -0.009 0.000 0.261 13 G HA3 -0.340 3.615 3.960 -0.009 0.000 0.261 13 G C 0.597 175.511 174.900 0.022 0.000 0.980 13 G CA 0.810 45.922 45.100 0.020 0.000 0.632 13 G HN 0.831 nan 8.290 nan 0.000 0.533 14 S N -0.173 115.542 115.700 0.026 0.000 2.556 14 S HA 0.624 5.089 4.470 -0.009 0.000 0.216 14 S C 2.359 176.980 174.600 0.035 0.000 0.970 14 S CA 1.045 59.263 58.200 0.028 0.000 0.912 14 S CB 0.400 63.618 63.200 0.030 0.000 0.790 14 S HN 1.645 nan 8.310 nan 0.000 0.504 15 A N 2.317 125.158 122.820 0.036 0.000 1.873 15 A HA -0.155 4.160 4.320 -0.009 0.000 0.218 15 A C 2.090 179.699 177.584 0.040 0.000 1.193 15 A CA 1.990 54.052 52.037 0.040 0.000 0.629 15 A CB -0.908 18.111 19.000 0.033 0.000 0.826 15 A HN 0.537 nan 8.150 nan 0.000 0.447 16 E N -0.023 120.197 120.200 0.034 0.000 2.058 16 E HA -0.208 4.136 4.350 -0.009 0.000 0.194 16 E C 2.071 178.679 176.600 0.013 0.000 0.997 16 E CA 1.657 58.076 56.400 0.033 0.000 0.801 16 E CB -0.315 29.405 29.700 0.035 0.000 0.746 16 E HN 0.922 nan 8.360 nan 0.000 0.450 17 E N -0.052 120.153 120.200 0.008 0.000 2.150 17 E HA -0.147 4.198 4.350 -0.009 0.000 0.193 17 E C 1.632 178.223 176.600 -0.015 0.000 0.985 17 E CA 1.524 57.915 56.400 -0.014 0.000 0.814 17 E CB -0.308 29.388 29.700 -0.006 0.000 0.752 17 E HN 0.076 nan 8.360 nan 0.000 0.466 18 T N 1.705 116.278 114.554 0.032 0.000 2.737 18 T HA -0.065 4.280 4.350 -0.009 0.000 0.265 18 T C 1.943 176.746 174.700 0.172 0.000 1.038 18 T CA 1.341 63.497 62.100 0.095 0.000 1.144 18 T CB -0.209 68.739 68.868 0.133 0.000 0.866 18 T HN 0.162 nan 8.240 nan 0.000 0.434 19 I N 1.028 121.667 120.570 0.115 0.000 2.286 19 I HA -0.155 4.010 4.170 -0.009 0.000 0.248 19 I C 2.574 178.649 176.117 -0.070 0.000 1.115 19 I CA 1.280 62.657 61.300 0.128 0.000 1.392 19 I CB -0.400 37.643 38.000 0.071 0.000 1.065 19 I HN 0.325 nan 8.210 nan 0.000 0.418 20 E N 0.720 120.719 120.200 -0.336 0.000 2.160 20 E HA -0.233 4.112 4.350 -0.009 0.000 0.195 20 E C 2.155 178.360 176.600 -0.658 0.000 0.991 20 E CA 0.881 56.730 56.400 -0.920 0.000 0.810 20 E CB -0.097 29.309 29.700 -0.491 0.000 0.742 20 E HN 0.485 nan 8.360 nan 0.000 0.466 21 R N -0.340 119.991 120.500 -0.282 0.000 2.241 21 R HA -0.090 4.245 4.340 -0.009 0.000 0.224 21 R C 1.256 177.340 176.300 -0.360 0.000 1.101 21 R CA 0.781 56.706 56.100 -0.293 0.000 0.995 21 R CB -0.086 30.020 30.300 -0.322 0.000 0.870 21 R HN 0.169 nan 8.270 nan 0.000 0.463 22 F N -1.541 118.326 119.950 -0.138 0.000 2.727 22 F HA 0.101 4.621 4.527 -0.011 0.000 0.302 22 F C 1.186 177.059 175.800 0.122 0.000 1.097 22 F CA -0.172 57.825 58.000 -0.005 0.000 1.330 22 F CB 0.179 39.202 39.000 0.038 0.000 1.084 22 F HN -0.081 nan 8.300 nan 0.000 0.578 23 Y N 0.054 120.417 120.300 0.105 0.000 2.165 23 Y HA -0.133 4.418 4.550 0.001 0.000 0.286 23 Y C 1.036 176.948 175.900 0.020 0.000 1.155 23 Y CA 0.579 58.712 58.100 0.056 0.000 1.164 23 Y CB -0.897 37.583 38.460 0.033 0.000 0.978 23 Y HN -0.078 nan 8.280 nan 0.000 0.513 24 N N 1.070 119.861 118.700 0.153 0.000 2.400 24 N HA 0.135 4.870 4.740 -0.009 0.000 0.288 24 N C -0.128 175.393 175.510 0.019 0.000 1.024 24 N CA -0.454 52.634 53.050 0.064 0.000 0.894 24 N CB 1.220 39.729 38.487 0.036 0.000 1.173 24 N HN -0.020 nan 8.380 nan 0.000 0.487 25 R N 1.271 121.773 120.500 0.003 0.000 2.694 25 R HA 0.077 4.412 4.340 -0.009 0.000 0.268 25 R C 0.477 176.758 176.300 -0.032 0.000 1.061 25 R CA 0.209 56.293 56.100 -0.027 0.000 1.133 25 R CB 0.526 30.794 30.300 -0.053 0.000 1.020 25 R HN 0.626 nan 8.270 nan 0.000 0.475 26 Q N -0.073 119.707 119.800 -0.034 0.000 2.084 26 Q HA 0.225 4.560 4.340 -0.009 0.000 0.230 26 Q C 0.439 176.458 176.000 0.032 0.000 0.806 26 Q CA 0.351 56.144 55.803 -0.016 0.000 1.083 26 Q CB 1.434 30.144 28.738 -0.047 0.000 1.208 26 Q HN 1.052 nan 8.270 nan 0.000 0.462 27 G N 0.840 109.650 108.800 0.016 0.000 2.255 27 G HA2 -0.248 3.707 3.960 -0.009 0.000 0.196 27 G HA3 -0.248 3.707 3.960 -0.009 0.000 0.196 27 G C 0.630 175.552 174.900 0.036 0.000 0.998 27 G CA 0.070 45.203 45.100 0.055 0.000 0.656 27 G HN 0.383 nan 8.290 nan 0.000 0.490 28 I N 1.754 122.271 120.570 -0.088 0.000 2.264 28 I HA -0.172 3.993 4.170 -0.009 0.000 0.248 28 I C 2.768 178.505 176.117 -0.632 0.000 1.111 28 I CA 2.485 63.489 61.300 -0.492 0.000 1.382 28 I CB 0.021 37.404 38.000 -1.028 0.000 1.060 28 I HN 0.435 nan 8.210 nan 0.000 0.418 29 E N 0.467 120.359 120.200 -0.513 0.000 2.401 29 E HA -0.249 4.095 4.350 -0.009 0.000 0.199 29 E C 1.678 178.252 176.600 -0.044 0.000 1.023 29 E CA 1.695 57.929 56.400 -0.276 0.000 0.859 29 E CB -1.064 28.562 29.700 -0.124 0.000 0.780 29 E HN 0.651 nan 8.360 nan 0.000 0.523 30 T N -1.158 113.385 114.554 -0.018 0.000 3.129 30 T HA 0.175 4.519 4.350 -0.009 0.000 0.251 30 T C 0.944 175.716 174.700 0.120 0.000 1.117 30 T CA -0.440 61.696 62.100 0.060 0.000 1.034 30 T CB -0.124 68.782 68.868 0.064 0.000 0.968 30 T HN -0.026 nan 8.240 nan 0.000 0.526 31 I N 2.789 123.455 120.570 0.160 0.000 2.371 31 I HA 0.358 4.522 4.170 -0.009 0.000 0.290 31 I C 0.506 176.793 176.117 0.283 0.000 1.028 31 I CA -0.984 60.478 61.300 0.270 0.000 1.345 31 I CB 0.632 38.897 38.000 0.441 0.000 1.407 31 I HN 0.232 nan 8.210 nan 0.000 0.501 32 E N 4.583 124.920 120.200 0.229 0.000 2.480 32 E HA 0.263 4.608 4.350 -0.009 0.000 0.258 32 E C 1.066 177.832 176.600 0.277 0.000 0.984 32 E CA 1.214 57.735 56.400 0.203 0.000 0.930 32 E CB 0.172 29.959 29.700 0.145 0.000 0.936 32 E HN 0.830 nan 8.360 nan 0.000 0.466 33 G N 4.174 113.128 108.800 0.256 0.000 2.254 33 G HA2 -0.306 3.648 3.960 -0.009 0.000 0.225 33 G HA3 -0.306 3.648 3.960 -0.009 0.000 0.225 33 G C 0.196 175.314 174.900 0.363 0.000 1.003 33 G CA -0.160 45.124 45.100 0.308 0.000 0.622 33 G HN 0.583 nan 8.290 nan 0.000 0.507 34 F N 2.550 122.627 119.950 0.212 0.000 2.607 34 F HA 0.488 5.008 4.527 -0.011 0.000 0.374 34 F C 1.382 177.035 175.800 -0.245 0.000 1.104 34 F CA 1.318 59.160 58.000 -0.264 0.000 1.296 34 F CB 0.769 39.510 39.000 -0.432 0.000 1.085 34 F HN 0.265 nan 8.300 nan 0.000 0.584 35 Q N 2.987 122.033 119.800 -1.258 0.000 2.619 35 Q HA 0.159 4.493 4.340 -0.009 0.000 0.230 35 Q C -0.596 174.684 176.000 -1.200 0.000 0.871 35 Q CA 0.052 55.318 55.803 -0.896 0.000 0.934 35 Q CB 0.539 28.973 28.738 -0.505 0.000 1.183 35 Q HN 0.803 nan 8.270 nan 0.000 0.631 36 Q N 0.015 118.881 119.800 -1.557 0.000 2.756 36 Q HA 0.519 4.853 4.340 -0.009 0.000 0.295 36 Q C -1.526 174.071 176.000 -0.672 0.000 0.903 36 Q CA -0.773 54.447 55.803 -0.973 0.000 0.768 36 Q CB 1.509 29.908 28.738 -0.566 0.000 1.472 36 Q HN 0.146 nan 8.270 nan 0.000 0.416 37 M N -0.068 119.325 119.600 -0.345 0.000 2.484 37 M HA 0.762 5.237 4.480 -0.009 0.000 0.289 37 M C -1.961 174.131 176.300 -0.348 0.000 1.206 37 M CA -0.751 54.470 55.300 -0.131 0.000 0.892 37 M CB 2.125 34.793 32.600 0.113 0.000 1.712 37 M HN 0.558 nan 8.290 nan 0.000 0.462 38 F N 0.779 120.699 119.950 -0.050 0.000 2.551 38 F HA 0.785 5.305 4.527 -0.012 0.000 0.316 38 F C -0.700 175.053 175.800 -0.079 0.000 1.089 38 F CA -1.039 56.927 58.000 -0.057 0.000 0.915 38 F CB 2.566 41.523 39.000 -0.071 0.000 1.186 38 F HN 0.354 nan 8.300 nan 0.000 0.456 39 V N 1.586 121.547 119.914 0.079 0.000 2.444 39 V HA 0.583 4.697 4.120 -0.009 0.000 0.294 39 V C -0.415 175.674 176.094 -0.007 0.000 1.022 39 V CA -0.648 61.609 62.300 -0.071 0.000 0.850 39 V CB 1.828 33.521 31.823 -0.216 0.000 0.992 39 V HN 0.866 nan 8.190 nan 0.000 0.426 40 T N 1.494 116.031 114.554 -0.027 0.000 2.887 40 T HA 0.639 4.983 4.350 -0.009 0.000 0.288 40 T C -0.771 173.919 174.700 -0.017 0.000 1.021 40 T CA -0.886 61.209 62.100 -0.008 0.000 1.000 40 T CB 2.246 71.100 68.868 -0.023 0.000 1.034 40 T HN 0.573 nan 8.240 nan 0.000 0.467 41 K N 1.649 122.048 120.400 -0.003 0.000 2.206 41 K HA 0.420 4.735 4.320 -0.009 0.000 0.264 41 K C -0.673 175.924 176.600 -0.006 0.000 0.967 41 K CA -0.495 55.793 56.287 0.001 0.000 0.844 41 K CB 1.146 33.655 32.500 0.014 0.000 1.099 41 K HN 0.741 nan 8.250 nan 0.000 0.441 42 T N 5.158 119.708 114.554 -0.007 0.000 2.779 42 T HA 0.201 4.546 4.350 -0.009 0.000 0.296 42 T C 0.397 175.093 174.700 -0.007 0.000 0.938 42 T CA -0.361 61.731 62.100 -0.013 0.000 1.119 42 T CB 0.186 69.046 68.868 -0.013 0.000 0.891 42 T HN 0.409 nan 8.240 nan 0.000 0.526 43 L N 3.636 124.853 121.223 -0.010 0.000 2.439 43 L HA 0.304 4.639 4.340 -0.009 0.000 0.261 43 L C 0.877 177.743 176.870 -0.006 0.000 1.153 43 L CA -0.792 54.044 54.840 -0.006 0.000 0.808 43 L CB 0.185 42.239 42.059 -0.008 0.000 1.126 43 L HN 0.698 nan 8.230 nan 0.000 0.460 44 N N -0.718 117.981 118.700 -0.002 0.000 2.741 44 N HA -0.152 4.583 4.740 -0.009 0.000 0.250 44 N C 0.069 175.579 175.510 0.000 0.000 1.115 44 N CA 1.156 54.205 53.050 -0.001 0.000 0.724 44 N CB -1.735 36.749 38.487 -0.005 0.000 1.090 44 N HN 0.913 nan 8.380 nan 0.000 0.558 45 T N -2.697 111.858 114.554 0.003 0.000 2.907 45 T HA 0.374 4.719 4.350 -0.009 0.000 0.298 45 T C 1.086 175.791 174.700 0.008 0.000 1.017 45 T CA -0.215 61.888 62.100 0.006 0.000 1.118 45 T CB 1.966 70.839 68.868 0.009 0.000 0.948 45 T HN 0.142 nan 8.240 nan 0.000 0.531 46 E N 0.815 121.021 120.200 0.009 0.000 2.413 46 E HA 0.085 4.430 4.350 -0.009 0.000 0.203 46 E C 0.554 177.161 176.600 0.012 0.000 0.957 46 E CA -0.012 56.394 56.400 0.010 0.000 0.950 46 E CB 0.455 30.160 29.700 0.008 0.000 0.957 46 E HN 0.790 nan 8.360 nan 0.000 0.497 47 D N 0.107 120.515 120.400 0.014 0.000 3.305 47 D HA 0.019 4.654 4.640 -0.009 0.000 0.221 47 D C 0.035 176.347 176.300 0.020 0.000 1.187 47 D CA 0.390 54.401 54.000 0.017 0.000 1.276 47 D CB -0.032 40.779 40.800 0.018 0.000 0.924 47 D HN -0.050 nan 8.370 nan 0.000 0.189 48 T N -0.312 114.257 114.554 0.024 0.000 2.900 48 T HA 0.309 4.654 4.350 -0.009 0.000 0.307 48 T C -0.016 174.701 174.700 0.028 0.000 1.065 48 T CA -0.660 61.458 62.100 0.028 0.000 1.105 48 T CB 0.590 69.479 68.868 0.035 0.000 0.979 48 T HN 0.034 nan 8.240 nan 0.000 0.544 49 D N 0.683 121.101 120.400 0.030 0.000 2.360 49 D HA 0.325 4.960 4.640 -0.009 0.000 0.242 49 D C 0.013 176.334 176.300 0.035 0.000 1.184 49 D CA -0.094 53.924 54.000 0.030 0.000 0.930 49 D CB 0.650 41.468 40.800 0.031 0.000 1.161 49 D HN 0.747 nan 8.370 nan 0.000 0.447 50 E N 0.274 120.492 120.200 0.030 0.000 2.263 50 E HA 0.478 4.823 4.350 -0.009 0.000 0.268 50 E C -1.759 174.856 176.600 0.025 0.000 0.884 50 E CA -0.680 55.739 56.400 0.033 0.000 0.766 50 E CB 1.526 31.240 29.700 0.024 0.000 1.196 50 E HN 0.061 nan 8.360 nan 0.000 0.416 51 V N 4.509 124.443 119.914 0.033 0.000 2.540 51 V HA 0.409 4.524 4.120 -0.009 0.000 0.302 51 V C -0.600 175.498 176.094 0.007 0.000 1.035 51 V CA -0.740 61.565 62.300 0.007 0.000 0.873 51 V CB 1.914 33.741 31.823 0.007 0.000 0.992 51 V HN 0.603 nan 8.190 nan 0.000 0.428 52 K N 4.919 125.307 120.400 -0.019 0.000 2.244 52 K HA 0.686 5.000 4.320 -0.009 0.000 0.260 52 K C -1.197 175.379 176.600 -0.040 0.000 0.951 52 K CA -0.529 55.759 56.287 0.001 0.000 0.826 52 K CB 2.226 34.724 32.500 -0.004 0.000 1.108 52 K HN 0.508 nan 8.250 nan 0.000 0.433 53 I N 4.675 125.249 120.570 0.006 0.000 2.330 53 I HA 0.236 4.400 4.170 -0.009 0.000 0.286 53 I C -0.631 175.558 176.117 0.120 0.000 1.025 53 I CA -0.482 60.815 61.300 -0.005 0.000 1.197 53 I CB 0.672 38.689 38.000 0.028 0.000 1.358 53 I HN 0.290 nan 8.210 nan 0.000 0.467 54 L N 6.528 127.821 121.223 0.116 0.000 2.272 54 L HA 0.562 4.896 4.340 -0.009 0.000 0.289 54 L C 0.153 177.125 176.870 0.171 0.000 1.032 54 L CA -0.476 54.446 54.840 0.137 0.000 0.810 54 L CB 1.347 43.452 42.059 0.078 0.000 1.205 54 L HN 0.583 nan 8.230 nan 0.000 0.422 55 T N 0.920 115.585 114.554 0.185 0.000 2.841 55 T HA 0.744 5.089 4.350 -0.009 0.000 0.283 55 T C -0.477 174.193 174.700 -0.050 0.000 1.000 55 T CA -0.601 61.567 62.100 0.113 0.000 0.977 55 T CB 1.807 70.920 68.868 0.407 0.000 0.979 55 T HN 0.316 nan 8.240 nan 0.000 0.446 56 I N 2.695 123.001 120.570 -0.440 0.000 2.433 56 I HA 0.619 4.784 4.170 -0.009 0.000 0.292 56 I C -1.103 174.684 176.117 -0.550 0.000 1.001 56 I CA -0.798 60.316 61.300 -0.309 0.000 1.119 56 I CB 1.532 39.392 38.000 -0.233 0.000 1.289 56 I HN 0.655 nan 8.210 nan 0.000 0.438 57 W N 2.844 124.174 121.300 0.050 0.000 2.975 57 W HA 0.359 5.016 4.660 -0.006 0.000 0.342 57 W C 0.940 177.532 176.519 0.122 0.000 1.168 57 W CA -0.636 56.788 57.345 0.132 0.000 1.141 57 W CB 0.899 30.573 29.460 0.358 0.000 1.445 57 W HN 0.566 nan 8.180 nan 0.000 0.560 58 E N 0.219 120.619 120.200 0.334 0.000 2.274 58 E HA 0.062 4.407 4.350 -0.009 0.000 0.194 58 E C 0.447 177.190 176.600 0.237 0.000 0.996 58 E CA 1.178 57.708 56.400 0.217 0.000 0.840 58 E CB 0.117 29.906 29.700 0.147 0.000 0.772 58 E HN 0.228 nan 8.360 nan 0.000 0.491 59 S N -1.738 114.133 115.700 0.284 0.000 2.587 59 S HA 0.208 4.673 4.470 -0.009 0.000 0.269 59 S C 0.386 174.978 174.600 -0.014 0.000 1.154 59 S CA -0.476 57.814 58.200 0.150 0.000 0.824 59 S CB 1.210 64.453 63.200 0.072 0.000 1.118 59 S HN 0.094 nan 8.310 nan 0.000 0.462 60 E N 0.529 120.492 120.200 -0.394 0.000 2.153 60 E HA -0.194 4.151 4.350 -0.009 0.000 0.194 60 E C 0.694 177.035 176.600 -0.433 0.000 0.988 60 E CA 1.711 57.517 56.400 -0.989 0.000 0.811 60 E CB -0.204 28.874 29.700 -1.037 0.000 0.746 60 E HN 0.659 nan 8.360 nan 0.000 0.466 61 D N 0.043 120.310 120.400 -0.221 0.000 2.149 61 D HA -0.127 4.508 4.640 -0.009 0.000 0.198 61 D C 2.047 178.287 176.300 -0.100 0.000 0.990 61 D CA 1.154 55.072 54.000 -0.136 0.000 0.839 61 D CB -0.232 40.527 40.800 -0.069 0.000 0.948 61 D HN 0.105 nan 8.370 nan 0.000 0.460 62 S N 0.302 115.990 115.700 -0.019 0.000 2.368 62 S HA -0.160 4.305 4.470 -0.009 0.000 0.225 62 S C 1.713 176.238 174.600 -0.126 0.000 1.030 62 S CA 0.599 58.858 58.200 0.099 0.000 0.999 62 S CB -0.409 63.011 63.200 0.367 0.000 0.844 62 S HN 0.306 nan 8.310 nan 0.000 0.459 63 F N 3.455 122.998 119.950 -0.680 0.000 2.134 63 F HA -0.111 4.411 4.527 -0.009 0.000 0.299 63 F C 1.852 177.375 175.800 -0.462 0.000 1.097 63 F CA 1.292 58.578 58.000 -1.190 0.000 1.264 63 F CB -0.641 37.697 39.000 -1.104 0.000 1.001 63 F HN 0.084 nan 8.300 nan 0.000 0.479 64 N N 1.042 119.427 118.700 -0.525 0.000 2.120 64 N HA -0.192 4.542 4.740 -0.009 0.000 0.188 64 N C 1.478 176.758 175.510 -0.382 0.000 1.024 64 N CA 1.385 54.129 53.050 -0.510 0.000 0.852 64 N CB -0.803 37.504 38.487 -0.299 0.000 1.003 64 N HN 0.333 nan 8.380 nan 0.000 0.424 65 N N 0.116 118.685 118.700 -0.219 0.000 2.104 65 N HA -0.174 4.560 4.740 -0.009 0.000 0.190 65 N C 1.514 176.994 175.510 -0.050 0.000 1.024 65 N CA 0.697 53.689 53.050 -0.098 0.000 0.853 65 N CB -0.575 37.917 38.487 0.008 0.000 1.008 65 N HN 0.420 nan 8.380 nan 0.000 0.424 66 W N 2.005 123.177 121.300 -0.213 0.000 2.355 66 W HA 0.004 4.660 4.660 -0.007 0.000 0.309 66 W C 1.916 178.306 176.519 -0.214 0.000 1.206 66 W CA 0.922 58.221 57.345 -0.078 0.000 1.284 66 W CB -0.622 28.908 29.460 0.118 0.000 1.145 66 W HN -0.017 nan 8.180 nan 0.000 0.502 67 L N 0.940 121.711 121.223 -0.753 0.000 2.127 67 L HA -0.269 4.066 4.340 -0.009 0.000 0.211 67 L C 1.637 177.955 176.870 -0.919 0.000 1.089 67 L CA 1.454 55.554 54.840 -1.234 0.000 0.757 67 L CB -0.929 40.471 42.059 -1.097 0.000 0.899 67 L HN 0.039 nan 8.230 nan 0.000 0.434 68 N N -0.341 118.043 118.700 -0.526 0.000 2.398 68 N HA -0.007 4.728 4.740 -0.009 0.000 0.188 68 N C 0.692 176.079 175.510 -0.205 0.000 1.122 68 N CA 0.251 53.103 53.050 -0.329 0.000 0.866 68 N CB 0.100 38.448 38.487 -0.232 0.000 0.970 68 N HN 0.311 nan 8.380 nan 0.000 0.462 69 S N -0.249 115.339 115.700 -0.187 0.000 2.632 69 S HA 0.231 4.695 4.470 -0.009 0.000 0.267 69 S C 0.757 175.359 174.600 0.003 0.000 1.276 69 S CA -0.593 57.586 58.200 -0.036 0.000 0.998 69 S CB 1.649 64.897 63.200 0.080 0.000 0.953 69 S HN -0.052 nan 8.310 nan 0.000 0.547 70 D N 0.606 121.030 120.400 0.041 0.000 2.183 70 D HA -0.084 4.550 4.640 -0.009 0.000 0.203 70 D C 2.104 178.454 176.300 0.083 0.000 0.969 70 D CA 1.446 55.475 54.000 0.050 0.000 0.842 70 D CB -0.503 40.321 40.800 0.039 0.000 0.957 70 D HN 0.530 nan 8.370 nan 0.000 0.484 71 V N -0.708 119.282 119.914 0.128 0.000 2.515 71 V HA -0.173 3.942 4.120 -0.009 0.000 0.250 71 V C 2.235 178.451 176.094 0.204 0.000 1.058 71 V CA 1.003 63.407 62.300 0.172 0.000 1.064 71 V CB -1.177 30.788 31.823 0.236 0.000 0.675 71 V HN -0.000 nan 8.190 nan 0.000 0.461 72 F N 1.451 121.385 119.950 -0.027 0.000 2.069 72 F HA -0.100 4.422 4.527 -0.008 0.000 0.298 72 F C 2.542 178.338 175.800 -0.006 0.000 1.113 72 F CA 2.440 60.313 58.000 -0.212 0.000 1.214 72 F CB -0.251 38.246 39.000 -0.839 0.000 0.978 72 F HN -0.002 nan 8.300 nan 0.000 0.474 73 K N -0.158 120.363 120.400 0.203 0.000 2.063 73 K HA -0.275 4.040 4.320 -0.009 0.000 0.208 73 K C 2.077 178.688 176.600 0.018 0.000 1.048 73 K CA 1.880 58.239 56.287 0.119 0.000 0.928 73 K CB -0.296 32.261 32.500 0.094 0.000 0.713 73 K HN 0.249 nan 8.250 nan 0.000 0.442 74 E N 0.683 120.892 120.200 0.014 0.000 2.077 74 E HA -0.133 4.211 4.350 -0.009 0.000 0.193 74 E C 1.635 178.191 176.600 -0.074 0.000 0.989 74 E CA 1.540 57.931 56.400 -0.015 0.000 0.800 74 E CB -0.170 29.534 29.700 0.007 0.000 0.746 74 E HN 0.292 nan 8.360 nan 0.000 0.452 75 A N -0.467 122.287 122.820 -0.109 0.000 1.972 75 A HA -0.163 4.152 4.320 -0.009 0.000 0.219 75 A C 1.460 178.769 177.584 -0.458 0.000 1.169 75 A CA 1.832 53.713 52.037 -0.260 0.000 0.635 75 A CB -0.731 18.119 19.000 -0.250 0.000 0.810 75 A HN 0.434 nan 8.150 nan 0.000 0.446 76 H N -0.669 118.222 119.070 -0.299 0.000 2.551 76 H HA 0.109 4.660 4.556 -0.008 0.000 0.271 76 H C 1.816 177.053 175.328 -0.151 0.000 0.984 76 H CA 0.745 56.626 56.048 -0.278 0.000 1.164 76 H CB 0.240 29.733 29.762 -0.448 0.000 1.437 76 H HN 0.746 nan 8.280 nan 0.000 0.550 77 K N 0.599 120.970 120.400 -0.048 0.000 2.097 77 K HA -0.102 4.213 4.320 -0.009 0.000 0.206 77 K C 0.645 177.227 176.600 -0.030 0.000 1.049 77 K CA 1.893 58.166 56.287 -0.024 0.000 0.933 77 K CB -0.079 32.406 32.500 -0.025 0.000 0.717 77 K HN 0.209 nan 8.250 nan 0.000 0.442 78 N N 0.732 119.397 118.700 -0.058 0.000 2.276 78 N HA 0.106 4.840 4.740 -0.009 0.000 0.212 78 N C -1.213 174.265 175.510 -0.053 0.000 1.127 78 N CA -0.466 52.553 53.050 -0.052 0.000 0.834 78 N CB 1.001 39.452 38.487 -0.061 0.000 1.014 78 N HN -0.076 nan 8.380 nan 0.000 0.491 79 V N 1.777 121.666 119.914 -0.042 0.000 2.498 79 V HA 0.329 4.444 4.120 -0.009 0.000 0.279 79 V C 0.212 176.315 176.094 0.015 0.000 1.048 79 V CA -0.279 62.011 62.300 -0.017 0.000 0.967 79 V CB 0.971 32.804 31.823 0.017 0.000 0.988 79 V HN 0.222 nan 8.190 nan 0.000 0.473 80 R N 4.228 124.738 120.500 0.016 0.000 2.686 80 R HA 0.595 4.930 4.340 -0.009 0.000 0.283 80 R C -0.963 175.358 176.300 0.035 0.000 0.978 80 R CA -0.779 55.336 56.100 0.024 0.000 0.897 80 R CB 2.140 32.447 30.300 0.012 0.000 1.192 80 R HN 0.561 nan 8.270 nan 0.000 0.457 81 L N 1.993 123.240 121.223 0.039 0.000 2.439 81 L HA 0.277 4.612 4.340 -0.009 0.000 0.261 81 L C 1.997 178.885 176.870 0.031 0.000 1.153 81 L CA -0.213 54.652 54.840 0.042 0.000 0.808 81 L CB 0.708 42.794 42.059 0.044 0.000 1.126 81 L HN 0.569 nan 8.230 nan 0.000 0.460 82 K N 0.553 120.972 120.400 0.032 0.000 2.147 82 K HA -0.150 4.164 4.320 -0.009 0.000 0.205 82 K C 1.728 178.341 176.600 0.021 0.000 1.049 82 K CA 1.748 58.050 56.287 0.025 0.000 0.936 82 K CB 0.116 32.631 32.500 0.026 0.000 0.722 82 K HN 0.785 nan 8.250 nan 0.000 0.446 83 S N 0.186 115.899 115.700 0.023 0.000 2.527 83 S HA 0.001 4.465 4.470 -0.009 0.000 0.222 83 S C 0.040 174.650 174.600 0.016 0.000 0.985 83 S CA -0.223 57.988 58.200 0.019 0.000 0.921 83 S CB -0.138 63.074 63.200 0.020 0.000 0.772 83 S HN 0.174 nan 8.310 nan 0.000 0.529 84 D N 2.985 123.396 120.400 0.018 0.000 2.419 84 D HA 0.099 4.734 4.640 -0.009 0.000 0.236 84 D C 0.695 177.002 176.300 0.011 0.000 1.165 84 D CA -0.026 53.983 54.000 0.015 0.000 0.882 84 D CB 0.338 41.147 40.800 0.016 0.000 1.201 84 D HN 0.024 nan 8.370 nan 0.000 0.443 85 D N 0.411 120.817 120.400 0.009 0.000 2.133 85 D HA -0.161 4.473 4.640 -0.009 0.000 0.195 85 D C 0.714 177.017 176.300 0.006 0.000 0.997 85 D CA 1.254 55.258 54.000 0.006 0.000 0.840 85 D CB -0.068 40.735 40.800 0.005 0.000 0.947 85 D HN 0.537 nan 8.370 nan 0.000 0.452 86 D N -1.479 118.925 120.400 0.005 0.000 2.463 86 D HA 0.183 4.818 4.640 -0.009 0.000 0.224 86 D C 1.387 177.690 176.300 0.005 0.000 1.174 86 D CA -0.156 53.846 54.000 0.004 0.000 0.829 86 D CB -0.148 40.653 40.800 0.001 0.000 0.993 86 D HN 0.109 nan 8.370 nan 0.000 0.497 87 G N 0.004 108.809 108.800 0.008 0.000 3.126 87 G HA2 -0.111 3.844 3.960 -0.009 0.000 0.224 87 G HA3 -0.111 3.844 3.960 -0.009 0.000 0.224 87 G C 1.133 176.040 174.900 0.011 0.000 1.142 87 G CA -0.218 44.888 45.100 0.010 0.000 0.759 87 G HN 0.296 nan 8.290 nan 0.000 0.550 88 Q N -0.006 119.799 119.800 0.009 0.000 2.197 88 Q HA -0.180 4.155 4.340 -0.009 0.000 0.207 88 Q C 2.065 178.071 176.000 0.010 0.000 0.984 88 Q CA 1.247 57.056 55.803 0.010 0.000 0.869 88 Q CB 0.086 28.829 28.738 0.008 0.000 0.906 88 Q HN 0.318 nan 8.270 nan 0.000 0.426 89 Q N -0.065 119.739 119.800 0.007 0.000 2.435 89 Q HA 0.064 4.398 4.340 -0.009 0.000 0.207 89 Q C 0.625 176.630 176.000 0.008 0.000 0.956 89 Q CA 0.274 56.081 55.803 0.006 0.000 0.917 89 Q CB 0.157 28.897 28.738 0.002 0.000 0.997 89 Q HN 0.120 nan 8.270 nan 0.000 0.497 90 S N 2.716 118.423 115.700 0.011 0.000 2.549 90 S HA 0.138 4.602 4.470 -0.009 0.000 0.279 90 S C -1.694 172.920 174.600 0.023 0.000 1.321 90 S CA -1.225 56.985 58.200 0.016 0.000 1.054 90 S CB 0.863 64.075 63.200 0.019 0.000 0.899 90 S HN 0.009 nan 8.310 nan 0.000 0.497 91 P HA 0.198 nan 4.420 nan 0.000 0.255 91 P C -0.216 177.111 177.300 0.044 0.000 1.248 91 P CA 0.167 63.286 63.100 0.032 0.000 0.807 91 P CB -0.176 31.543 31.700 0.031 0.000 1.150 92 I N 0.486 121.086 120.570 0.050 0.000 2.322 92 I HA 0.132 4.297 4.170 -0.009 0.000 0.292 92 I C 1.699 177.852 176.117 0.059 0.000 1.060 92 I CA -0.518 60.822 61.300 0.066 0.000 1.309 92 I CB 1.069 39.119 38.000 0.084 0.000 1.415 92 I HN -0.212 nan 8.210 nan 0.000 0.492 93 L N 4.644 125.903 121.223 0.060 0.000 2.168 93 L HA 0.094 4.428 4.340 -0.009 0.000 0.203 93 L C 0.909 177.814 176.870 0.058 0.000 1.078 93 L CA 0.572 55.444 54.840 0.053 0.000 0.780 93 L CB -0.229 41.859 42.059 0.048 0.000 0.939 93 L HN 0.832 nan 8.230 nan 0.000 0.451 94 S N -0.984 114.759 115.700 0.072 0.000 2.636 94 S HA 0.423 4.888 4.470 -0.009 0.000 0.266 94 S C -1.504 173.156 174.600 0.100 0.000 1.147 94 S CA -1.075 57.170 58.200 0.076 0.000 0.815 94 S CB 1.886 65.126 63.200 0.066 0.000 1.119 94 S HN 0.251 nan 8.310 nan 0.000 0.470 95 N N 0.184 118.946 118.700 0.104 0.000 2.455 95 N HA 0.633 5.368 4.740 -0.009 0.000 0.278 95 N C -1.691 173.885 175.510 0.111 0.000 1.291 95 N CA -0.742 52.387 53.050 0.132 0.000 0.780 95 N CB 2.166 40.748 38.487 0.158 0.000 1.520 95 N HN 0.848 nan 8.380 nan 0.000 0.486 96 K N 0.627 121.112 120.400 0.141 0.000 2.553 96 K HA 0.413 4.728 4.320 -0.009 0.000 0.250 96 K C -1.771 174.858 176.600 0.047 0.000 0.953 96 K CA -0.633 55.682 56.287 0.047 0.000 0.800 96 K CB 1.978 34.522 32.500 0.074 0.000 1.243 96 K HN 0.390 nan 8.250 nan 0.000 0.435 97 V N 4.924 124.775 119.914 -0.104 0.000 2.481 97 V HA 0.530 4.645 4.120 -0.009 0.000 0.286 97 V C -0.723 175.180 176.094 -0.318 0.000 1.042 97 V CA -0.358 61.937 62.300 -0.008 0.000 0.928 97 V CB 0.745 32.622 31.823 0.090 0.000 0.986 97 V HN 0.576 nan 8.190 nan 0.000 0.462 98 F N 2.998 122.954 119.950 0.011 0.000 2.551 98 F HA 0.624 5.146 4.527 -0.009 0.000 0.316 98 F C 0.232 175.837 175.800 -0.325 0.000 1.089 98 F CA -0.796 57.105 58.000 -0.165 0.000 0.915 98 F CB 2.032 40.953 39.000 -0.131 0.000 1.186 98 F HN 0.267 nan 8.300 nan 0.000 0.456 99 K N 2.746 122.928 120.400 -0.365 0.000 2.259 99 K HA 0.651 4.965 4.320 -0.009 0.000 0.252 99 K C -1.840 174.386 176.600 -0.624 0.000 0.936 99 K CA -0.928 55.133 56.287 -0.377 0.000 0.810 99 K CB 2.234 34.753 32.500 0.031 0.000 1.143 99 K HN 0.513 nan 8.250 nan 0.000 0.427 100 Y N -0.014 120.122 120.300 -0.274 0.000 2.492 100 Y HA 0.187 4.733 4.550 -0.008 0.000 0.346 100 Y C -0.619 175.224 175.900 -0.096 0.000 0.997 100 Y CA -1.209 56.810 58.100 -0.136 0.000 1.025 100 Y CB 1.905 40.283 38.460 -0.136 0.000 1.263 100 Y HN 0.576 nan 8.280 nan 0.000 0.454 101 D N 2.112 122.649 120.400 0.228 0.000 2.264 101 D HA 0.385 5.019 4.640 -0.009 0.000 0.250 101 D C -0.782 175.624 176.300 0.177 0.000 1.113 101 D CA -0.122 54.030 54.000 0.252 0.000 0.871 101 D CB 0.800 41.766 40.800 0.276 0.000 1.167 101 D HN 0.449 nan 8.370 nan 0.000 0.447 102 I N 4.271 124.923 120.570 0.136 0.000 2.281 102 I HA 0.225 4.390 4.170 -0.009 0.000 0.293 102 I C 1.596 177.670 176.117 -0.072 0.000 1.085 102 I CA -0.360 60.959 61.300 0.031 0.000 1.257 102 I CB 1.336 39.336 38.000 -0.000 0.000 1.430 102 I HN 0.670 nan 8.210 nan 0.000 0.489 103 G N 5.988 114.749 108.800 -0.066 0.000 2.421 103 G HA2 -0.166 3.789 3.960 -0.009 0.000 0.217 103 G HA3 -0.166 3.789 3.960 -0.009 0.000 0.217 103 G C 0.072 174.894 174.900 -0.129 0.000 1.143 103 G CA 0.657 45.640 45.100 -0.194 0.000 0.784 103 G HN 0.524 nan 8.290 nan 0.000 0.541 104 Y N -0.390 119.831 120.300 -0.131 0.000 2.519 104 Y HA 0.570 5.114 4.550 -0.009 0.000 0.336 104 Y C -1.550 174.376 175.900 0.043 0.000 1.089 104 Y CA -1.550 56.516 58.100 -0.056 0.000 1.025 104 Y CB 1.498 39.933 38.460 -0.042 0.000 1.318 104 Y HN 0.131 nan 8.280 nan 0.000 0.452 105 H N 5.377 123.928 119.070 -0.864 0.000 2.771 105 H HA 0.386 4.936 4.556 -0.010 0.000 0.361 105 H C -2.355 172.520 175.328 -0.754 0.000 1.108 105 H CA -0.533 55.142 56.048 -0.621 0.000 1.201 105 H CB 2.054 31.628 29.762 -0.312 0.000 1.681 105 H HN 0.825 nan 8.280 nan 0.000 0.534 106 Y N 3.867 123.459 120.300 -1.180 0.000 2.421 106 Y HA 0.277 4.822 4.550 -0.009 0.000 0.339 106 Y C -1.334 174.135 175.900 -0.719 0.000 0.996 106 Y CA -0.583 57.051 58.100 -0.776 0.000 1.046 106 Y CB 1.903 40.209 38.460 -0.256 0.000 1.226 106 Y HN 0.697 nan 8.280 nan 0.000 0.445 107 Q N 5.402 124.531 119.800 -1.119 0.000 2.309 107 Q HA 0.370 4.705 4.340 -0.009 0.000 0.264 107 Q C -0.947 174.496 176.000 -0.928 0.000 1.008 107 Q CA -0.923 54.444 55.803 -0.725 0.000 0.853 107 Q CB 1.698 30.233 28.738 -0.338 0.000 1.314 107 Q HN 0.768 nan 8.270 nan 0.000 0.448 108 K N 0.000 120.147 120.400 -0.421 0.000 2.780 108 K HA 0.000 4.315 4.320 -0.009 0.000 0.191 108 K CA 0.000 56.170 56.287 -0.194 0.000 0.838 108 K CB 0.000 32.511 32.500 0.017 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543