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 3h5b_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.308 177.300 0.014 0.000 1.155 1 P CA 0.000 63.118 63.100 0.031 0.000 0.800 1 P CB 0.000 31.721 31.700 0.035 0.000 0.726 2 Q N 0.928 120.738 119.800 0.016 0.000 2.348 2 Q HA 0.630 4.970 4.340 -0.001 0.000 0.265 2 Q C -1.059 174.949 176.000 0.014 0.000 0.998 2 Q CA -0.591 55.219 55.803 0.011 0.000 0.831 2 Q CB 0.853 29.600 28.738 0.015 0.000 1.251 2 Q HN 0.376 nan 8.270 nan 0.000 0.456 3 I N 4.272 124.844 120.570 0.005 0.000 2.339 3 I HA 0.260 4.429 4.170 -0.001 0.000 0.290 3 I C 0.617 176.729 176.117 -0.009 0.000 0.994 3 I CA -0.693 60.611 61.300 0.007 0.000 1.191 3 I CB 1.623 39.624 38.000 0.001 0.000 1.343 3 I HN 0.692 nan 8.210 nan 0.000 0.458 4 T N 3.637 118.194 114.554 0.005 0.000 2.788 4 T HA 0.453 4.803 4.350 -0.001 0.000 0.280 4 T C 0.481 175.134 174.700 -0.079 0.000 0.984 4 T CA -0.562 61.502 62.100 -0.059 0.000 0.972 4 T CB 1.326 70.186 68.868 -0.014 0.000 1.039 4 T HN 0.490 nan 8.240 nan 0.000 0.530 5 L N -0.571 120.524 121.223 -0.213 0.000 3.014 5 L HA 0.330 4.670 4.340 -0.001 0.000 0.263 5 L C 1.206 178.010 176.870 -0.111 0.000 1.207 5 L CA -0.552 54.197 54.840 -0.152 0.000 1.017 5 L CB -0.177 41.774 42.059 -0.179 0.000 1.360 5 L HN 0.768 nan 8.230 nan 0.000 0.560 6 W N 0.843 122.138 121.300 -0.007 0.000 2.374 6 W HA -0.106 4.553 4.660 -0.001 0.000 0.288 6 W C 1.132 177.647 176.519 -0.008 0.000 1.218 6 W CA 0.349 57.689 57.345 -0.008 0.000 1.245 6 W CB 0.247 29.704 29.460 -0.005 0.000 1.126 6 W HN -0.048 nan 8.180 nan 0.000 0.545 7 K N 0.141 120.665 120.400 0.206 0.000 2.352 7 K HA 0.361 4.680 4.320 -0.001 0.000 0.240 7 K C -0.234 176.404 176.600 0.062 0.000 1.017 7 K CA -1.218 55.139 56.287 0.117 0.000 0.851 7 K CB 0.677 33.237 32.500 0.100 0.000 1.261 7 K HN -0.151 nan 8.250 nan 0.000 0.451 8 R N 1.970 122.495 120.500 0.041 0.000 2.538 8 R HA 0.055 4.394 4.340 -0.001 0.000 0.282 8 R C -1.804 174.507 176.300 0.018 0.000 1.009 8 R CA -0.983 55.129 56.100 0.020 0.000 1.063 8 R CB -0.300 30.009 30.300 0.014 0.000 0.945 8 R HN 0.272 nan 8.270 nan 0.000 0.414 9 P HA 0.078 nan 4.420 nan 0.000 0.231 9 P C -0.666 176.637 177.300 0.004 0.000 1.811 9 P CA 0.131 63.234 63.100 0.005 0.000 1.051 9 P CB 0.177 31.874 31.700 -0.006 0.000 1.951 10 L N 2.914 124.142 121.223 0.010 0.000 2.326 10 L HA 0.444 4.784 4.340 -0.001 0.000 0.278 10 L C 0.889 177.765 176.870 0.011 0.000 1.092 10 L CA -0.702 54.144 54.840 0.008 0.000 0.810 10 L CB 1.462 43.527 42.059 0.010 0.000 1.153 10 L HN 0.123 nan 8.230 nan 0.000 0.439 11 V N -0.658 119.262 119.914 0.009 0.000 3.102 11 V HA 0.581 4.700 4.120 -0.001 0.000 0.312 11 V C -0.105 175.997 176.094 0.013 0.000 1.135 11 V CA -0.695 61.614 62.300 0.014 0.000 1.022 11 V CB 1.883 33.715 31.823 0.016 0.000 1.056 11 V HN 0.630 nan 8.190 nan 0.000 0.436 12 T N 4.136 118.700 114.554 0.017 0.000 2.832 12 T HA 0.663 5.012 4.350 -0.001 0.000 0.296 12 T C -0.006 174.704 174.700 0.016 0.000 0.968 12 T CA 0.191 62.299 62.100 0.014 0.000 1.107 12 T CB 0.408 69.284 68.868 0.013 0.000 0.916 12 T HN 0.956 nan 8.240 nan 0.000 0.517 13 I N -0.237 120.339 120.570 0.010 0.000 2.846 13 I HA 0.777 4.946 4.170 -0.001 0.000 0.307 13 I C -0.704 175.415 176.117 0.003 0.000 1.053 13 I CA -1.267 60.038 61.300 0.010 0.000 1.050 13 I CB 2.239 40.242 38.000 0.005 0.000 1.239 13 I HN 0.343 nan 8.210 nan 0.000 0.439 14 K N 5.114 125.516 120.400 0.003 0.000 2.413 14 K HA 0.691 5.010 4.320 -0.001 0.000 0.257 14 K C -1.786 174.809 176.600 -0.009 0.000 0.946 14 K CA -0.694 55.591 56.287 -0.004 0.000 0.823 14 K CB 2.078 34.576 32.500 -0.003 0.000 1.109 14 K HN 0.812 nan 8.250 nan 0.000 0.427 15 I N 2.463 123.021 120.570 -0.019 0.000 2.607 15 I HA 0.357 4.527 4.170 -0.001 0.000 0.290 15 I C 0.330 176.421 176.117 -0.043 0.000 1.129 15 I CA 0.024 61.306 61.300 -0.031 0.000 1.042 15 I CB 1.817 39.795 38.000 -0.037 0.000 1.242 15 I HN 0.863 nan 8.210 nan 0.000 0.421 16 G N 4.590 113.361 108.800 -0.049 0.000 2.258 16 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.274 16 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.274 16 G C 1.054 175.930 174.900 -0.039 0.000 1.021 16 G CA 0.561 45.627 45.100 -0.057 0.000 0.798 16 G HN 2.125 nan 8.290 nan 0.000 0.507 17 G N -2.093 106.691 108.800 -0.028 0.000 2.184 17 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.264 17 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.264 17 G C 0.169 175.058 174.900 -0.019 0.000 0.975 17 G CA 1.082 46.169 45.100 -0.020 0.000 0.642 17 G HN 1.203 nan 8.290 nan 0.000 0.536 18 Q N -0.409 119.377 119.800 -0.023 0.000 2.316 18 Q HA 0.664 5.003 4.340 -0.001 0.000 0.264 18 Q C 0.053 176.043 176.000 -0.017 0.000 0.987 18 Q CA -0.752 55.038 55.803 -0.021 0.000 0.852 18 Q CB 1.942 30.664 28.738 -0.028 0.000 1.287 18 Q HN 0.337 nan 8.270 nan 0.000 0.448 19 L N 2.855 124.071 121.223 -0.012 0.000 2.331 19 L HA 0.422 4.761 4.340 -0.001 0.000 0.278 19 L C -0.051 176.814 176.870 -0.009 0.000 1.106 19 L CA 0.107 54.942 54.840 -0.008 0.000 0.824 19 L CB 0.448 42.504 42.059 -0.005 0.000 1.142 19 L HN 0.431 nan 8.230 nan 0.000 0.443 20 K N 2.299 122.694 120.400 -0.007 0.000 2.509 20 K HA 0.456 4.776 4.320 -0.001 0.000 0.266 20 K C -1.266 175.332 176.600 -0.003 0.000 0.987 20 K CA -1.058 55.224 56.287 -0.007 0.000 0.868 20 K CB 2.350 34.843 32.500 -0.012 0.000 1.421 20 K HN 0.325 nan 8.250 nan 0.000 0.444 21 E N 0.854 121.053 120.200 -0.003 0.000 2.216 21 E HA 0.569 4.919 4.350 -0.001 0.000 0.279 21 E C -1.022 175.577 176.600 -0.002 0.000 0.997 21 E CA -0.442 55.958 56.400 -0.000 0.000 0.817 21 E CB 1.895 31.596 29.700 0.001 0.000 1.096 21 E HN 0.663 nan 8.360 nan 0.000 0.393 22 A N 2.452 125.272 122.820 -0.000 0.000 2.572 22 A HA 0.513 4.832 4.320 -0.001 0.000 0.295 22 A C -1.414 176.169 177.584 -0.002 0.000 1.072 22 A CA -0.730 51.305 52.037 -0.003 0.000 0.691 22 A CB 1.191 20.189 19.000 -0.003 0.000 1.291 22 A HN 0.427 nan 8.150 nan 0.000 0.404 23 L N 1.435 122.655 121.223 -0.005 0.000 2.290 23 L HA 0.481 4.821 4.340 -0.001 0.000 0.284 23 L C -0.523 176.341 176.870 -0.008 0.000 1.078 23 L CA -0.140 54.696 54.840 -0.006 0.000 0.815 23 L CB 0.534 42.588 42.059 -0.008 0.000 1.162 23 L HN 0.570 nan 8.230 nan 0.000 0.435 24 L N 5.122 126.339 121.223 -0.010 0.000 2.407 24 L HA 0.256 4.595 4.340 -0.001 0.000 0.282 24 L C -0.447 176.413 176.870 -0.016 0.000 1.110 24 L CA -0.006 54.825 54.840 -0.014 0.000 0.863 24 L CB 0.202 42.251 42.059 -0.018 0.000 1.207 24 L HN 0.576 nan 8.230 nan 0.000 0.454 25 D N 1.881 122.271 120.400 -0.016 0.000 2.440 25 D HA 0.105 4.745 4.640 -0.001 0.000 0.252 25 D C 1.153 177.443 176.300 -0.016 0.000 1.180 25 D CA -0.389 53.600 54.000 -0.017 0.000 0.894 25 D CB 1.510 42.299 40.800 -0.017 0.000 1.111 25 D HN 0.558 nan 8.370 nan 0.000 0.544 26 T N -0.210 114.334 114.554 -0.017 0.000 3.007 26 T HA 0.012 4.362 4.350 -0.001 0.000 0.270 26 T C 1.684 176.376 174.700 -0.014 0.000 1.107 26 T CA 0.772 62.864 62.100 -0.013 0.000 1.118 26 T CB 0.047 68.910 68.868 -0.009 0.000 0.889 26 T HN 0.302 nan 8.240 nan 0.000 0.506 27 G N 0.609 109.398 108.800 -0.019 0.000 2.985 27 G HA2 0.498 4.457 3.960 -0.001 0.000 0.209 27 G HA3 0.498 4.457 3.960 -0.001 0.000 0.209 27 G C 0.427 175.313 174.900 -0.023 0.000 1.165 27 G CA 0.024 45.111 45.100 -0.022 0.000 0.776 27 G HN 0.816 nan 8.290 nan 0.000 0.541 28 A N 0.430 123.239 122.820 -0.019 0.000 2.260 28 A HA 0.531 4.851 4.320 -0.001 0.000 0.314 28 A C 0.692 178.270 177.584 -0.011 0.000 1.257 28 A CA -0.497 51.529 52.037 -0.019 0.000 0.871 28 A CB 0.875 19.865 19.000 -0.017 0.000 1.166 28 A HN 0.045 nan 8.150 nan 0.000 0.522 29 D N 0.987 121.382 120.400 -0.009 0.000 2.117 29 D HA -0.048 4.591 4.640 -0.001 0.000 0.198 29 D C -0.139 176.164 176.300 0.005 0.000 0.982 29 D CA 1.582 55.582 54.000 -0.000 0.000 0.828 29 D CB 0.225 41.027 40.800 0.004 0.000 0.967 29 D HN 0.606 nan 8.370 nan 0.000 0.464 30 D N -0.704 119.699 120.400 0.006 0.000 2.419 30 D HA 0.261 4.901 4.640 -0.001 0.000 0.234 30 D C -0.372 175.934 176.300 0.010 0.000 1.014 30 D CA -0.382 53.626 54.000 0.014 0.000 0.919 30 D CB 1.499 42.312 40.800 0.022 0.000 1.366 30 D HN -0.289 nan 8.370 nan 0.000 0.490 31 T N 0.503 115.066 114.554 0.016 0.000 2.817 31 T HA 0.468 4.817 4.350 -0.001 0.000 0.293 31 T C -0.129 174.582 174.700 0.018 0.000 0.964 31 T CA -0.402 61.706 62.100 0.014 0.000 1.085 31 T CB 0.676 69.554 68.868 0.016 0.000 0.921 31 T HN 0.048 nan 8.240 nan 0.000 0.502 32 V N 5.242 125.162 119.914 0.009 0.000 2.525 32 V HA 0.500 4.620 4.120 -0.001 0.000 0.299 32 V C -0.700 175.395 176.094 0.001 0.000 1.034 32 V CA -0.959 61.346 62.300 0.009 0.000 0.863 32 V CB 1.648 33.472 31.823 0.002 0.000 0.999 32 V HN 0.700 nan 8.190 nan 0.000 0.423 33 I N 2.556 123.126 120.570 -0.000 0.000 2.569 33 I HA 0.480 4.649 4.170 -0.001 0.000 0.296 33 I C 0.552 176.660 176.117 -0.017 0.000 1.028 33 I CA -0.823 60.470 61.300 -0.012 0.000 1.082 33 I CB 2.043 40.030 38.000 -0.022 0.000 1.264 33 I HN 0.700 nan 8.210 nan 0.000 0.429 34 E N 3.452 123.640 120.200 -0.020 0.000 2.438 34 E HA -0.008 4.341 4.350 -0.001 0.000 0.261 34 E C -0.165 176.417 176.600 -0.031 0.000 1.103 34 E CA -0.286 56.101 56.400 -0.022 0.000 0.959 34 E CB 0.544 30.232 29.700 -0.020 0.000 0.958 34 E HN 0.294 nan 8.360 nan 0.000 0.447 35 E N 2.091 122.272 120.200 -0.032 0.000 2.652 35 E HA -0.078 4.271 4.350 -0.001 0.000 0.255 35 E C -0.012 176.559 176.600 -0.048 0.000 0.952 35 E CA 1.036 57.411 56.400 -0.042 0.000 0.947 35 E CB 0.011 29.687 29.700 -0.039 0.000 0.912 35 E HN 0.401 nan 8.360 nan 0.000 0.489 36 M N -0.542 119.019 119.600 -0.066 0.000 2.732 36 M HA 0.330 4.809 4.480 -0.001 0.000 0.272 36 M C -0.661 175.576 176.300 -0.106 0.000 1.203 36 M CA -0.936 54.318 55.300 -0.076 0.000 0.841 36 M CB 1.908 34.458 32.600 -0.082 0.000 1.685 36 M HN 0.137 nan 8.290 nan 0.000 0.492 37 S N 1.367 117.010 115.700 -0.096 0.000 2.562 37 S HA 0.791 5.260 4.470 -0.001 0.000 0.275 37 S C -0.957 173.525 174.600 -0.197 0.000 1.281 37 S CA -0.542 57.594 58.200 -0.106 0.000 1.045 37 S CB 0.455 63.629 63.200 -0.042 0.000 0.962 37 S HN 0.641 nan 8.310 nan 0.000 0.503 38 L N 4.705 125.729 121.223 -0.331 0.000 2.388 38 L HA 0.598 4.937 4.340 -0.001 0.000 0.264 38 L C -2.166 174.606 176.870 -0.162 0.000 0.998 38 L CA -2.293 52.291 54.840 -0.425 0.000 0.817 38 L CB 2.445 43.950 42.059 -0.924 0.000 1.338 38 L HN 0.560 nan 8.230 nan 0.000 0.414 39 P HA 0.453 nan 4.420 nan 0.000 0.276 39 P C -0.002 177.414 177.300 0.193 0.000 1.252 39 P CA 0.158 63.306 63.100 0.079 0.000 0.802 39 P CB 1.225 32.951 31.700 0.043 0.000 1.035 40 G N 0.551 109.478 108.800 0.212 0.000 2.698 40 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.225 40 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.225 40 G C -0.757 174.310 174.900 0.279 0.000 1.345 40 G CA -0.824 44.404 45.100 0.214 0.000 0.871 40 G HN 0.689 nan 8.290 nan 0.000 0.540 41 R N -0.169 120.426 120.500 0.159 0.000 2.615 41 R HA 0.575 4.914 4.340 -0.001 0.000 0.270 41 R C 0.389 176.711 176.300 0.036 0.000 1.081 41 R CA 0.453 56.570 56.100 0.029 0.000 1.154 41 R CB 0.696 30.964 30.300 -0.053 0.000 1.063 41 R HN 0.758 nan 8.270 nan 0.000 0.519 42 W N 0.561 121.723 121.300 -0.229 0.000 3.062 42 W HA 0.507 5.168 4.660 0.001 0.000 0.336 42 W C -1.558 174.815 176.519 -0.244 0.000 1.224 42 W CA -1.105 55.983 57.345 -0.428 0.000 1.159 42 W CB 0.851 29.720 29.460 -0.985 0.000 1.454 42 W HN 0.530 nan 8.180 nan 0.000 0.569 43 K N 1.139 121.608 120.400 0.115 0.000 2.477 43 K HA 0.627 4.946 4.320 -0.001 0.000 0.255 43 K C -2.963 173.809 176.600 0.287 0.000 0.952 43 K CA -1.862 54.458 56.287 0.056 0.000 0.826 43 K CB 2.687 35.165 32.500 -0.036 0.000 1.331 43 K HN -0.010 nan 8.250 nan 0.000 0.437 44 P HA 0.184 nan 4.420 nan 0.000 0.274 44 P C -1.339 176.034 177.300 0.121 0.000 1.231 44 P CA -0.309 62.934 63.100 0.238 0.000 0.790 44 P CB 1.028 32.863 31.700 0.225 0.000 0.951 45 K N 1.741 122.201 120.400 0.101 0.000 2.532 45 K HA 0.568 4.887 4.320 -0.001 0.000 0.265 45 K C -1.227 175.428 176.600 0.091 0.000 0.948 45 K CA -0.752 55.585 56.287 0.083 0.000 0.842 45 K CB 1.778 34.325 32.500 0.079 0.000 1.392 45 K HN 0.398 nan 8.250 nan 0.000 0.436 46 M N 4.828 124.494 119.600 0.111 0.000 2.383 46 M HA 0.486 4.965 4.480 -0.001 0.000 0.325 46 M C -0.498 175.975 176.300 0.289 0.000 1.092 46 M CA -0.971 54.441 55.300 0.186 0.000 0.961 46 M CB 1.626 34.307 32.600 0.135 0.000 1.672 46 M HN 0.533 nan 8.290 nan 0.000 0.438 47 I N -0.698 120.036 120.570 0.274 0.000 2.689 47 I HA 1.039 5.208 4.170 -0.001 0.000 0.299 47 I C -0.479 175.533 176.117 -0.176 0.000 1.059 47 I CA -0.720 60.647 61.300 0.113 0.000 1.055 47 I CB 2.241 40.258 38.000 0.027 0.000 1.243 47 I HN 0.675 nan 8.210 nan 0.000 0.425 48 G N 2.173 110.599 108.800 -0.625 0.000 2.563 48 G HA2 0.805 4.765 3.960 -0.001 0.000 0.302 48 G HA3 0.805 4.765 3.960 -0.001 0.000 0.302 48 G C -0.849 173.687 174.900 -0.606 0.000 1.301 48 G CA -0.523 43.805 45.100 -1.286 0.000 0.965 48 G HN 1.129 nan 8.290 nan 0.000 0.480 49 G N -0.531 107.997 108.800 -0.453 0.000 2.772 49 G HA2 0.485 4.444 3.960 -0.001 0.000 0.284 49 G HA3 0.485 4.444 3.960 -0.001 0.000 0.284 49 G C -0.830 173.970 174.900 -0.167 0.000 1.217 49 G CA -0.928 44.029 45.100 -0.238 0.000 0.831 49 G HN 0.716 nan 8.290 nan 0.000 0.523 50 I N 1.612 122.121 120.570 -0.103 0.000 2.683 50 I HA 0.305 4.474 4.170 -0.001 0.000 0.286 50 I C 1.561 177.644 176.117 -0.057 0.000 1.175 50 I CA 2.046 63.307 61.300 -0.065 0.000 1.429 50 I CB 0.884 38.857 38.000 -0.046 0.000 1.371 50 I HN 1.217 nan 8.210 nan 0.000 0.569 51 G N 3.538 112.317 108.800 -0.035 0.000 2.195 51 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.246 51 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.246 51 G C 0.546 175.446 174.900 -0.000 0.000 0.984 51 G CA -0.141 44.950 45.100 -0.014 0.000 0.633 51 G HN 1.578 nan 8.290 nan 0.000 0.525 52 G N -1.342 107.440 108.800 -0.029 0.000 2.384 52 G HA2 0.349 4.308 3.960 -0.001 0.000 0.204 52 G HA3 0.349 4.308 3.960 -0.001 0.000 0.204 52 G C -0.472 174.380 174.900 -0.080 0.000 1.237 52 G CA -0.137 44.984 45.100 0.036 0.000 1.060 52 G HN 1.131 nan 8.290 nan 0.000 0.514 53 F N 0.840 120.792 119.950 0.003 0.000 2.470 53 F HA 0.805 5.332 4.527 -0.001 0.000 0.329 53 F C 1.051 176.852 175.800 0.003 0.000 1.072 53 F CA -0.343 57.659 58.000 0.003 0.000 0.989 53 F CB 1.760 40.763 39.000 0.005 0.000 1.193 53 F HN 0.643 nan 8.300 nan 0.000 0.481 54 I N -0.703 119.968 120.570 0.169 0.000 2.785 54 I HA 0.566 4.735 4.170 -0.001 0.000 0.302 54 I C -1.035 175.151 176.117 0.115 0.000 1.069 54 I CA -1.136 60.229 61.300 0.107 0.000 1.045 54 I CB 2.149 40.177 38.000 0.046 0.000 1.236 54 I HN 0.448 nan 8.210 nan 0.000 0.429 55 K N 4.163 124.609 120.400 0.077 0.000 2.234 55 K HA 0.641 4.961 4.320 -0.001 0.000 0.282 55 K C -0.761 175.857 176.600 0.030 0.000 1.039 55 K CA -0.572 55.751 56.287 0.060 0.000 0.928 55 K CB 1.427 33.955 32.500 0.046 0.000 1.039 55 K HN 0.675 nan 8.250 nan 0.000 0.470 56 V N 0.786 120.718 119.914 0.030 0.000 3.141 56 V HA 0.621 4.740 4.120 -0.001 0.000 0.312 56 V C -0.953 175.126 176.094 -0.025 0.000 1.157 56 V CA -1.264 61.036 62.300 -0.001 0.000 1.041 56 V CB 1.792 33.630 31.823 0.025 0.000 1.071 56 V HN 0.760 nan 8.190 nan 0.000 0.441 57 R N 1.577 122.019 120.500 -0.098 0.000 2.294 57 R HA 0.467 4.806 4.340 -0.001 0.000 0.319 57 R C -0.611 175.662 176.300 -0.046 0.000 0.984 57 R CA -0.418 55.566 56.100 -0.193 0.000 0.861 57 R CB 1.664 31.566 30.300 -0.664 0.000 1.104 57 R HN 0.881 nan 8.270 nan 0.000 0.451 58 Q N 3.539 123.345 119.800 0.010 0.000 2.331 58 Q HA 0.186 4.525 4.340 -0.001 0.000 0.257 58 Q C -1.429 174.573 176.000 0.002 0.000 0.957 58 Q CA -0.401 55.435 55.803 0.055 0.000 0.923 58 Q CB 0.665 29.446 28.738 0.072 0.000 1.212 58 Q HN 0.513 nan 8.270 nan 0.000 0.443 59 Y N 2.485 122.854 120.300 0.116 0.000 2.335 59 Y HA 0.306 4.855 4.550 -0.001 0.000 0.338 59 Y C -0.136 175.811 175.900 0.078 0.000 0.977 59 Y CA -0.781 57.390 58.100 0.119 0.000 1.114 59 Y CB 1.443 39.958 38.460 0.091 0.000 1.182 59 Y HN 0.582 nan 8.280 nan 0.000 0.463 60 D N 2.158 122.680 120.400 0.204 0.000 2.277 60 D HA 0.194 4.834 4.640 -0.001 0.000 0.250 60 D C -0.403 175.967 176.300 0.117 0.000 1.032 60 D CA -0.360 53.718 54.000 0.129 0.000 0.947 60 D CB 1.183 42.034 40.800 0.085 0.000 1.159 60 D HN 0.575 nan 8.370 nan 0.000 0.460 61 Q N -0.121 119.728 119.800 0.081 0.000 2.460 61 Q HA -0.161 4.179 4.340 -0.001 0.000 0.311 61 Q C -0.662 175.373 176.000 0.059 0.000 1.396 61 Q CA 0.377 56.217 55.803 0.061 0.000 0.838 61 Q CB -0.887 27.884 28.738 0.055 0.000 1.140 61 Q HN 0.341 nan 8.270 nan 0.000 0.415 62 I N 1.201 121.805 120.570 0.056 0.000 2.377 62 I HA 0.394 4.564 4.170 -0.001 0.000 0.293 62 I C 0.780 176.910 176.117 0.022 0.000 0.987 62 I CA -0.733 60.588 61.300 0.034 0.000 1.185 62 I CB 1.326 39.341 38.000 0.026 0.000 1.341 62 I HN 0.183 nan 8.210 nan 0.000 0.455 63 I N 6.629 127.206 120.570 0.012 0.000 2.365 63 I HA 0.377 4.546 4.170 -0.001 0.000 0.291 63 I C 0.016 176.136 176.117 0.005 0.000 1.004 63 I CA -0.224 61.083 61.300 0.011 0.000 1.311 63 I CB 1.019 39.025 38.000 0.010 0.000 1.401 63 I HN 0.292 nan 8.210 nan 0.000 0.491 64 I N 5.606 126.183 120.570 0.011 0.000 2.545 64 I HA 0.292 4.462 4.170 -0.001 0.000 0.292 64 I C -0.244 175.885 176.117 0.020 0.000 1.040 64 I CA -0.649 60.656 61.300 0.009 0.000 1.068 64 I CB 2.294 40.299 38.000 0.008 0.000 1.251 64 I HN 0.605 nan 8.210 nan 0.000 0.424 65 E N 6.736 126.947 120.200 0.019 0.000 2.146 65 E HA 0.491 4.840 4.350 -0.001 0.000 0.282 65 E C -1.280 175.344 176.600 0.040 0.000 0.989 65 E CA -0.521 55.898 56.400 0.031 0.000 0.799 65 E CB 1.141 30.853 29.700 0.019 0.000 1.088 65 E HN 0.441 nan 8.360 nan 0.000 0.397 66 I N 3.882 124.493 120.570 0.069 0.000 2.382 66 I HA 0.279 4.448 4.170 -0.001 0.000 0.285 66 I C 0.380 176.565 176.117 0.112 0.000 1.007 66 I CA -0.445 60.893 61.300 0.063 0.000 1.142 66 I CB 1.670 39.692 38.000 0.037 0.000 1.289 66 I HN 0.756 nan 8.210 nan 0.000 0.453 67 A N 4.886 127.758 122.820 0.086 0.000 2.704 67 A HA -0.105 4.214 4.320 -0.001 0.000 0.299 67 A C 1.485 179.175 177.584 0.177 0.000 1.507 67 A CA 1.020 53.127 52.037 0.117 0.000 0.776 67 A CB -1.823 17.248 19.000 0.118 0.000 1.027 67 A HN 1.836 nan 8.150 nan 0.000 0.475 68 G N -2.186 106.668 108.800 0.089 0.000 2.159 68 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.256 68 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.256 68 G C -0.108 174.736 174.900 -0.093 0.000 0.977 68 G CA 0.612 45.707 45.100 -0.009 0.000 0.652 68 G HN 1.584 nan 8.290 nan 0.000 0.531 69 H N 0.517 119.588 119.070 0.001 0.000 2.511 69 H HA 0.363 4.918 4.556 -0.001 0.000 0.328 69 H C 0.063 175.392 175.328 0.001 0.000 1.044 69 H CA -0.628 55.421 56.048 0.001 0.000 1.212 69 H CB 1.251 31.014 29.762 0.002 0.000 1.428 69 H HN 0.154 nan 8.280 nan 0.000 0.483 70 K N 1.810 122.261 120.400 0.085 0.000 2.218 70 K HA 0.586 4.905 4.320 -0.001 0.000 0.276 70 K C -0.435 176.200 176.600 0.058 0.000 1.022 70 K CA -0.420 55.900 56.287 0.055 0.000 0.946 70 K CB 1.344 33.859 32.500 0.027 0.000 1.000 70 K HN 0.626 nan 8.250 nan 0.000 0.468 71 A N 3.156 126.002 122.820 0.043 0.000 2.556 71 A HA 0.697 5.017 4.320 -0.001 0.000 0.294 71 A C -1.468 176.132 177.584 0.027 0.000 1.091 71 A CA -0.782 51.276 52.037 0.034 0.000 0.704 71 A CB 1.216 20.235 19.000 0.031 0.000 1.300 71 A HN 0.765 nan 8.150 nan 0.000 0.406 72 I N 0.350 120.935 120.570 0.025 0.000 2.647 72 I HA 0.781 4.951 4.170 -0.001 0.000 0.295 72 I C 0.127 176.261 176.117 0.028 0.000 1.078 72 I CA 0.133 61.448 61.300 0.026 0.000 1.048 72 I CB 2.193 40.208 38.000 0.025 0.000 1.239 72 I HN 1.180 nan 8.210 nan 0.000 0.421 73 G N 3.523 112.343 108.800 0.033 0.000 2.341 73 G HA2 0.218 4.177 3.960 -0.001 0.000 0.299 73 G HA3 0.218 4.177 3.960 -0.001 0.000 0.299 73 G C -1.371 173.560 174.900 0.052 0.000 1.274 73 G CA -0.564 44.559 45.100 0.038 0.000 0.853 73 G HN 0.464 nan 8.290 nan 0.000 0.493 74 T N 0.256 114.843 114.554 0.056 0.000 2.869 74 T HA 0.527 4.877 4.350 -0.001 0.000 0.295 74 T C -0.162 174.584 174.700 0.076 0.000 0.987 74 T CA 0.011 62.158 62.100 0.077 0.000 1.109 74 T CB 1.322 70.231 68.868 0.069 0.000 0.932 74 T HN 0.599 nan 8.240 nan 0.000 0.518 75 V N 4.881 124.859 119.914 0.108 0.000 2.540 75 V HA 0.433 4.552 4.120 -0.001 0.000 0.302 75 V C -0.205 175.977 176.094 0.148 0.000 1.035 75 V CA -0.913 61.444 62.300 0.096 0.000 0.873 75 V CB 1.659 33.517 31.823 0.059 0.000 0.992 75 V HN 0.706 nan 8.190 nan 0.000 0.428 76 L N 4.905 126.189 121.223 0.102 0.000 2.307 76 L HA 0.685 5.024 4.340 -0.001 0.000 0.282 76 L C -0.628 176.292 176.870 0.083 0.000 1.051 76 L CA -0.727 54.175 54.840 0.102 0.000 0.804 76 L CB 1.687 43.783 42.059 0.062 0.000 1.197 76 L HN 0.332 nan 8.230 nan 0.000 0.431 77 V N 2.039 122.010 119.914 0.095 0.000 2.487 77 V HA 0.929 5.049 4.120 -0.001 0.000 0.298 77 V C 0.319 176.411 176.094 -0.003 0.000 1.028 77 V CA -0.235 62.092 62.300 0.046 0.000 0.860 77 V CB 1.368 33.235 31.823 0.074 0.000 0.991 77 V HN 1.020 nan 8.190 nan 0.000 0.427 78 G N 5.102 113.894 108.800 -0.014 0.000 2.340 78 G HA2 0.453 4.412 3.960 -0.001 0.000 0.299 78 G HA3 0.453 4.412 3.960 -0.001 0.000 0.299 78 G C -3.162 171.728 174.900 -0.017 0.000 1.291 78 G CA -0.515 44.571 45.100 -0.023 0.000 0.841 78 G HN 0.378 nan 8.290 nan 0.000 0.500 79 P HA 0.190 nan 4.420 nan 0.000 0.218 79 P C 0.255 177.551 177.300 -0.007 0.000 1.793 79 P CA 0.229 63.323 63.100 -0.010 0.000 0.941 79 P CB -0.075 31.622 31.700 -0.006 0.000 1.919 80 T N 1.904 116.453 114.554 -0.010 0.000 2.907 80 T HA 0.234 4.583 4.350 -0.001 0.000 0.298 80 T C -1.340 173.353 174.700 -0.011 0.000 1.017 80 T CA -1.711 60.383 62.100 -0.011 0.000 1.118 80 T CB 0.550 69.411 68.868 -0.012 0.000 0.948 80 T HN 0.024 nan 8.240 nan 0.000 0.531 81 P HA 0.096 nan 4.420 nan 0.000 0.226 81 P C -0.176 177.118 177.300 -0.010 0.000 1.153 81 P CA 0.479 63.573 63.100 -0.010 0.000 0.777 81 P CB -0.111 31.582 31.700 -0.011 0.000 0.794 82 V N -4.493 115.414 119.914 -0.011 0.000 3.012 82 V HA 0.501 4.620 4.120 -0.001 0.000 0.307 82 V C -0.872 175.216 176.094 -0.011 0.000 1.166 82 V CA -1.401 60.893 62.300 -0.010 0.000 0.974 82 V CB 1.902 33.719 31.823 -0.010 0.000 1.040 82 V HN -0.251 nan 8.190 nan 0.000 0.428 83 N N 2.489 121.183 118.700 -0.010 0.000 2.497 83 N HA 0.574 5.313 4.740 -0.001 0.000 0.271 83 N C -0.802 174.702 175.510 -0.009 0.000 1.142 83 N CA 0.119 53.163 53.050 -0.010 0.000 0.965 83 N CB 1.530 40.011 38.487 -0.010 0.000 1.077 83 N HN 0.752 nan 8.380 nan 0.000 0.462 84 I N 3.075 123.641 120.570 -0.008 0.000 2.418 84 I HA 0.269 4.439 4.170 -0.001 0.000 0.287 84 I C -0.324 175.790 176.117 -0.006 0.000 1.008 84 I CA -0.717 60.578 61.300 -0.008 0.000 1.104 84 I CB 1.608 39.602 38.000 -0.011 0.000 1.264 84 I HN 0.163 nan 8.210 nan 0.000 0.438 85 I N 5.667 126.233 120.570 -0.006 0.000 2.301 85 I HA 0.350 4.520 4.170 -0.001 0.000 0.292 85 I C 0.905 177.018 176.117 -0.007 0.000 1.046 85 I CA 0.118 61.415 61.300 -0.005 0.000 1.282 85 I CB 0.498 38.495 38.000 -0.006 0.000 1.409 85 I HN 0.609 nan 8.210 nan 0.000 0.484 86 G N 5.824 114.622 108.800 -0.003 0.000 2.557 86 G HA2 0.393 4.352 3.960 -0.001 0.000 0.302 86 G HA3 0.393 4.352 3.960 -0.001 0.000 0.302 86 G C 0.892 175.790 174.900 -0.003 0.000 1.311 86 G CA -0.542 44.556 45.100 -0.004 0.000 1.030 86 G HN 0.558 nan 8.290 nan 0.000 0.509 87 R N 0.122 120.621 120.500 -0.003 0.000 2.127 87 R HA -0.137 4.202 4.340 -0.001 0.000 0.238 87 R C 2.365 178.665 176.300 0.001 0.000 1.134 87 R CA 1.472 57.571 56.100 -0.002 0.000 0.975 87 R CB -0.181 30.118 30.300 -0.001 0.000 0.865 87 R HN 0.702 nan 8.270 nan 0.000 0.447 88 N N 1.221 119.925 118.700 0.006 0.000 2.272 88 N HA -0.187 4.552 4.740 -0.001 0.000 0.185 88 N C 1.482 176.997 175.510 0.009 0.000 1.014 88 N CA 1.416 54.472 53.050 0.010 0.000 0.870 88 N CB -0.187 38.310 38.487 0.017 0.000 0.975 88 N HN 0.309 nan 8.380 nan 0.000 0.433 89 L N -0.321 120.906 121.223 0.006 0.000 2.470 89 L HA 0.231 4.570 4.340 -0.001 0.000 0.219 89 L C 2.360 179.226 176.870 -0.006 0.000 1.071 89 L CA -0.033 54.809 54.840 0.004 0.000 0.850 89 L CB -0.101 41.963 42.059 0.007 0.000 1.040 89 L HN -0.029 nan 8.230 nan 0.000 0.475 90 L N 0.226 121.441 121.223 -0.012 0.000 2.079 90 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 90 L C 2.823 179.678 176.870 -0.026 0.000 1.081 90 L CA 1.963 56.788 54.840 -0.025 0.000 0.752 90 L CB -1.018 41.027 42.059 -0.023 0.000 0.896 90 L HN 0.446 nan 8.230 nan 0.000 0.433 91 T N -3.597 110.949 114.554 -0.014 0.000 2.788 91 T HA -0.212 4.138 4.350 -0.001 0.000 0.268 91 T C 1.817 176.511 174.700 -0.011 0.000 1.044 91 T CA 0.876 62.969 62.100 -0.011 0.000 1.139 91 T CB -0.222 68.644 68.868 -0.004 0.000 0.867 91 T HN 0.257 nan 8.240 nan 0.000 0.454 92 Q N 1.207 121.004 119.800 -0.006 0.000 2.297 92 Q HA 0.162 4.502 4.340 -0.001 0.000 0.204 92 Q C 2.388 178.390 176.000 0.002 0.000 0.962 92 Q CA 0.957 56.762 55.803 0.004 0.000 0.879 92 Q CB -0.359 28.387 28.738 0.012 0.000 0.947 92 Q HN 0.902 nan 8.270 nan 0.000 0.462 93 I N -4.010 116.544 120.570 -0.026 0.000 3.883 93 I HA 0.357 4.527 4.170 -0.001 0.000 0.326 93 I C 0.763 176.821 176.117 -0.098 0.000 1.283 93 I CA 0.565 61.821 61.300 -0.073 0.000 1.161 93 I CB -0.104 37.795 38.000 -0.169 0.000 1.012 93 I HN 0.110 nan 8.210 nan 0.000 0.421 94 G N 1.928 110.697 108.800 -0.052 0.000 2.198 94 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.257 94 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.257 94 G C 0.314 175.180 174.900 -0.056 0.000 1.042 94 G CA 0.068 45.143 45.100 -0.042 0.000 0.791 94 G HN 0.946 nan 8.290 nan 0.000 0.502 95 A N 0.143 122.925 122.820 -0.063 0.000 2.401 95 A HA 0.830 5.150 4.320 -0.001 0.000 0.259 95 A C 0.801 178.364 177.584 -0.034 0.000 1.103 95 A CA 1.036 53.038 52.037 -0.057 0.000 0.789 95 A CB 0.546 19.510 19.000 -0.060 0.000 1.035 95 A HN 1.866 nan 8.150 nan 0.000 0.491 96 T N 0.095 114.632 114.554 -0.027 0.000 2.906 96 T HA 0.653 5.002 4.350 -0.001 0.000 0.295 96 T C -0.570 174.129 174.700 -0.002 0.000 1.075 96 T CA -0.721 61.370 62.100 -0.015 0.000 1.005 96 T CB 0.984 69.839 68.868 -0.022 0.000 1.136 96 T HN 0.448 nan 8.240 nan 0.000 0.498 97 L N 2.243 123.477 121.223 0.019 0.000 2.282 97 L HA 0.516 4.855 4.340 -0.001 0.000 0.288 97 L C -0.155 176.756 176.870 0.069 0.000 1.033 97 L CA -0.765 54.113 54.840 0.063 0.000 0.807 97 L CB 0.958 43.084 42.059 0.112 0.000 1.209 97 L HN 0.710 nan 8.230 nan 0.000 0.423 98 N N 4.974 123.728 118.700 0.090 0.000 2.296 98 N HA 0.628 5.368 4.740 -0.001 0.000 0.294 98 N C -1.215 174.389 175.510 0.157 0.000 1.033 98 N CA -0.275 52.787 53.050 0.021 0.000 0.839 98 N CB 2.588 41.070 38.487 -0.009 0.000 1.395 98 N HN 0.382 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.927 119.950 -0.038 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.975 58.000 -0.041 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.050 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574