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 3kcr_1_R DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.095 176.300 -0.341 0.000 1.140 1 M CA 0.000 55.217 55.300 -0.139 0.000 0.988 1 M CB 0.000 32.519 32.600 -0.135 0.000 1.302 2 Y N 1.855 122.192 120.300 0.063 0.000 2.728 2 Y HA 1.000 5.551 4.550 0.000 0.000 0.330 2 Y C -0.366 175.603 175.900 0.115 0.000 1.234 2 Y CA -0.441 57.714 58.100 0.092 0.000 1.070 2 Y CB 2.185 40.702 38.460 0.096 0.000 1.300 2 Y HN 0.997 nan 8.280 nan 0.000 0.467 3 A N 0.232 123.291 122.820 0.400 0.000 2.599 3 A HA 0.731 5.051 4.320 0.000 0.000 0.294 3 A C -2.348 175.535 177.584 0.498 0.000 1.055 3 A CA -0.625 51.616 52.037 0.340 0.000 0.683 3 A CB 1.086 20.238 19.000 0.252 0.000 1.278 3 A HN 0.424 nan 8.150 nan 0.000 0.412 4 V N 1.925 122.095 119.914 0.426 0.000 2.531 4 V HA 0.862 4.982 4.120 0.000 0.000 0.301 4 V C -0.851 175.426 176.094 0.306 0.000 1.034 4 V CA -0.339 62.134 62.300 0.289 0.000 0.865 4 V CB 0.875 32.763 31.823 0.108 0.000 0.995 4 V HN 1.362 nan 8.190 nan 0.000 0.424 5 F N 1.816 121.818 119.950 0.086 0.000 2.741 5 F HA 0.598 5.125 4.527 0.000 0.000 0.311 5 F C -0.882 174.881 175.800 -0.061 0.000 1.149 5 F CA -1.378 56.657 58.000 0.058 0.000 0.930 5 F CB 1.325 40.378 39.000 0.088 0.000 1.312 5 F HN 0.332 nan 8.300 nan 0.000 0.450 6 Q N 1.363 121.050 119.800 -0.187 0.000 2.244 6 Q HA 0.307 4.648 4.340 0.000 0.000 0.276 6 Q C -0.563 175.218 176.000 -0.365 0.000 1.122 6 Q CA 0.318 55.991 55.803 -0.216 0.000 0.920 6 Q CB 0.540 29.245 28.738 -0.054 0.000 1.186 6 Q HN 0.679 nan 8.270 nan 0.000 0.393 7 S N 1.661 117.093 115.700 -0.446 0.000 2.399 7 S HA 0.515 4.985 4.470 0.000 0.000 0.198 7 S C 0.619 175.016 174.600 -0.338 0.000 1.294 7 S CA -0.124 57.738 58.200 -0.563 0.000 1.237 7 S CB 0.750 63.159 63.200 -1.318 0.000 1.286 7 S HN 0.968 nan 8.310 nan 0.000 0.404 8 G N 1.857 110.547 108.800 -0.182 0.000 2.520 8 G HA2 -0.154 3.806 3.960 0.000 0.000 0.248 8 G HA3 -0.154 3.806 3.960 0.000 0.000 0.248 8 G C 0.570 175.414 174.900 -0.093 0.000 1.161 8 G CA -0.221 44.819 45.100 -0.101 0.000 0.946 8 G HN 0.944 nan 8.290 nan 0.000 0.565 9 G N 0.475 109.232 108.800 -0.072 0.000 3.383 9 G HA2 0.542 4.503 3.960 0.000 0.000 0.251 9 G HA3 0.542 4.503 3.960 0.000 0.000 0.251 9 G C 0.397 175.250 174.900 -0.077 0.000 1.203 9 G CA 1.295 46.361 45.100 -0.057 0.000 0.852 9 G HN 0.760 nan 8.290 nan 0.000 0.531 10 K N -1.079 119.245 120.400 -0.127 0.000 2.533 10 K HA 0.528 4.848 4.320 0.000 0.000 0.284 10 K C -1.007 175.434 176.600 -0.265 0.000 1.025 10 K CA -0.950 55.242 56.287 -0.158 0.000 0.900 10 K CB 1.308 33.723 32.500 -0.142 0.000 1.519 10 K HN -0.131 nan 8.250 nan 0.000 0.432 11 Q N 0.520 120.142 119.800 -0.297 0.000 2.552 11 Q HA 0.494 4.835 4.340 0.000 0.000 0.289 11 Q C -1.027 174.698 176.000 -0.458 0.000 1.097 11 Q CA -0.707 54.852 55.803 -0.405 0.000 0.812 11 Q CB 1.895 30.482 28.738 -0.253 0.000 1.460 11 Q HN 0.536 nan 8.270 nan 0.000 0.452 12 H N -0.003 118.738 119.070 -0.548 0.000 2.996 12 H HA 0.368 4.924 4.556 0.000 0.000 0.368 12 H C -0.683 174.463 175.328 -0.303 0.000 1.185 12 H CA -0.599 55.202 56.048 -0.410 0.000 1.160 12 H CB 1.695 31.190 29.762 -0.445 0.000 1.820 12 H HN 0.482 nan 8.280 nan 0.000 0.547 13 R N 0.982 121.533 120.500 0.086 0.000 2.294 13 R HA 0.747 5.087 4.340 0.000 0.000 0.319 13 R C -1.130 175.398 176.300 0.380 0.000 0.984 13 R CA -0.914 55.282 56.100 0.160 0.000 0.861 13 R CB 1.682 31.870 30.300 -0.186 0.000 1.104 13 R HN 0.194 nan 8.270 nan 0.000 0.451 14 V N 2.195 122.472 119.914 0.605 0.000 2.932 14 V HA 0.358 4.478 4.120 0.000 0.000 0.307 14 V C -0.696 175.612 176.094 0.356 0.000 1.147 14 V CA -0.524 62.065 62.300 0.481 0.000 0.951 14 V CB 2.920 35.013 31.823 0.451 0.000 1.031 14 V HN 1.041 nan 8.190 nan 0.000 0.426 15 S N 3.292 119.068 115.700 0.126 0.000 2.713 15 S HA 0.485 4.955 4.470 0.000 0.000 0.277 15 S C -0.465 174.117 174.600 -0.031 0.000 1.168 15 S CA -0.780 57.367 58.200 -0.088 0.000 0.994 15 S CB 0.826 63.863 63.200 -0.273 0.000 1.054 15 S HN 0.788 nan 8.310 nan 0.000 0.555 16 E N 0.533 120.698 120.200 -0.058 0.000 2.324 16 E HA 0.366 4.716 4.350 0.000 0.000 0.271 16 E C 0.902 177.478 176.600 -0.039 0.000 1.028 16 E CA 0.307 56.681 56.400 -0.043 0.000 0.890 16 E CB 0.356 30.030 29.700 -0.044 0.000 1.004 16 E HN 0.971 nan 8.360 nan 0.000 0.431 17 G N 3.165 111.949 108.800 -0.027 0.000 2.184 17 G HA2 -0.358 3.602 3.960 0.000 0.000 0.264 17 G HA3 -0.358 3.602 3.960 0.000 0.000 0.264 17 G C 0.310 175.203 174.900 -0.013 0.000 0.975 17 G CA 0.487 45.574 45.100 -0.020 0.000 0.642 17 G HN 0.560 nan 8.290 nan 0.000 0.536 18 Q N 1.565 121.361 119.800 -0.006 0.000 2.267 18 Q HA 0.528 4.868 4.340 0.000 0.000 0.255 18 Q C 1.033 177.046 176.000 0.022 0.000 0.923 18 Q CA 0.257 56.066 55.803 0.010 0.000 0.925 18 Q CB 0.655 29.412 28.738 0.031 0.000 1.195 18 Q HN 0.534 nan 8.270 nan 0.000 0.417 19 T N -0.103 114.456 114.554 0.010 0.000 2.788 19 T HA 0.583 4.933 4.350 0.000 0.000 0.280 19 T C 0.338 175.031 174.700 -0.012 0.000 0.984 19 T CA -0.323 61.781 62.100 0.006 0.000 0.972 19 T CB 1.139 70.001 68.868 -0.010 0.000 1.039 19 T HN 0.498 nan 8.240 nan 0.000 0.530 20 V N -1.872 118.024 119.914 -0.030 0.000 3.167 20 V HA 0.808 4.928 4.120 0.000 0.000 0.310 20 V C -0.594 175.449 176.094 -0.084 0.000 1.207 20 V CA -1.683 60.528 62.300 -0.148 0.000 1.059 20 V CB 1.703 33.275 31.823 -0.419 0.000 1.079 20 V HN 1.235 nan 8.190 nan 0.000 0.446 21 R N 1.323 121.750 120.500 -0.121 0.000 2.437 21 R HA 0.876 5.216 4.340 0.000 0.000 0.310 21 R C -1.203 175.108 176.300 0.018 0.000 0.955 21 R CA -0.550 55.487 56.100 -0.105 0.000 0.851 21 R CB 1.578 31.709 30.300 -0.282 0.000 1.161 21 R HN 0.998 nan 8.270 nan 0.000 0.446 22 L N -0.739 120.577 121.223 0.154 0.000 2.389 22 L HA 0.631 4.971 4.340 0.000 0.000 0.249 22 L C -0.702 176.313 176.870 0.243 0.000 1.083 22 L CA -1.339 53.657 54.840 0.261 0.000 0.876 22 L CB 1.388 43.676 42.059 0.382 0.000 1.489 22 L HN 0.382 nan 8.230 nan 0.000 0.412 23 E N 1.629 121.944 120.200 0.191 0.000 2.652 23 E HA -0.081 4.269 4.350 0.000 0.000 0.255 23 E C -0.550 176.172 176.600 0.203 0.000 0.952 23 E CA 0.492 56.996 56.400 0.173 0.000 0.947 23 E CB 0.464 30.217 29.700 0.090 0.000 0.912 23 E HN 0.447 nan 8.360 nan 0.000 0.489 24 K N 3.850 124.397 120.400 0.245 0.000 2.402 24 K HA -0.008 4.312 4.320 0.000 0.000 0.279 24 K C -0.249 176.407 176.600 0.093 0.000 1.082 24 K CA 0.397 56.813 56.287 0.215 0.000 1.080 24 K CB -0.129 32.503 32.500 0.220 0.000 0.899 24 K HN 0.410 nan 8.250 nan 0.000 0.469 25 L N 4.753 126.019 121.223 0.072 0.000 2.399 25 L HA 0.136 4.477 4.340 0.000 0.000 0.266 25 L C -1.062 175.810 176.870 0.003 0.000 1.516 25 L CA -0.655 54.204 54.840 0.031 0.000 0.715 25 L CB 0.765 42.859 42.059 0.059 0.000 0.933 25 L HN 0.635 nan 8.230 nan 0.000 0.524 26 D N 0.589 120.903 120.400 -0.143 0.000 2.398 26 D HA 0.381 5.021 4.640 0.000 0.000 0.247 26 D C 0.783 176.923 176.300 -0.266 0.000 1.227 26 D CA -0.093 53.625 54.000 -0.471 0.000 0.980 26 D CB 2.443 42.702 40.800 -0.902 0.000 1.106 26 D HN 0.273 nan 8.370 nan 0.000 0.493 27 I N -1.264 119.163 120.570 -0.238 0.000 4.494 27 I HA 0.271 4.441 4.170 0.000 0.000 0.393 27 I C -0.973 175.193 176.117 0.082 0.000 1.100 27 I CA 0.426 61.721 61.300 -0.009 0.000 1.300 27 I CB 0.050 38.096 38.000 0.077 0.000 2.388 27 I HN 0.527 nan 8.210 nan 0.000 0.754 28 A N 1.011 123.964 122.820 0.222 0.000 2.436 28 A HA -0.071 4.249 4.320 0.000 0.000 0.686 28 A C 0.195 177.946 177.584 0.279 0.000 0.139 28 A CA 0.566 52.785 52.037 0.304 0.000 0.025 28 A CB -1.651 17.427 19.000 0.130 0.000 3.974 28 A HN 0.636 nan 8.150 nan 0.000 0.548 29 T N -0.617 114.035 114.554 0.163 0.000 2.934 29 T HA 0.797 5.147 4.350 0.000 0.000 0.283 29 T C 1.594 176.324 174.700 0.051 0.000 1.005 29 T CA 0.708 62.847 62.100 0.066 0.000 1.041 29 T CB 1.466 70.312 68.868 -0.036 0.000 1.042 29 T HN 2.759 nan 8.240 nan 0.000 0.505 30 G N 0.602 109.423 108.800 0.034 0.000 2.141 30 G HA2 -0.147 3.813 3.960 0.000 0.000 0.242 30 G HA3 -0.147 3.813 3.960 0.000 0.000 0.242 30 G C -0.245 174.672 174.900 0.029 0.000 0.982 30 G CA -0.141 44.974 45.100 0.025 0.000 0.662 30 G HN 0.825 nan 8.290 nan 0.000 0.527 31 E N 0.064 120.291 120.200 0.046 0.000 2.207 31 E HA 0.636 4.986 4.350 0.000 0.000 0.270 31 E C -0.130 176.487 176.600 0.029 0.000 0.927 31 E CA -0.418 56.005 56.400 0.038 0.000 0.799 31 E CB 1.696 31.429 29.700 0.055 0.000 1.172 31 E HN 0.086 nan 8.360 nan 0.000 0.404 32 T N 0.616 115.170 114.554 -0.001 0.000 2.907 32 T HA 0.537 4.888 4.350 0.000 0.000 0.284 32 T C -1.005 173.660 174.700 -0.058 0.000 1.004 32 T CA -0.556 61.524 62.100 -0.033 0.000 1.063 32 T CB 0.808 69.643 68.868 -0.055 0.000 0.992 32 T HN 0.189 nan 8.240 nan 0.000 0.483 33 V N 4.009 123.845 119.914 -0.129 0.000 2.932 33 V HA 0.668 4.788 4.120 0.000 0.000 0.307 33 V C -1.796 173.934 176.094 -0.606 0.000 1.147 33 V CA -0.699 61.486 62.300 -0.193 0.000 0.951 33 V CB 2.329 34.170 31.823 0.029 0.000 1.031 33 V HN 0.860 nan 8.190 nan 0.000 0.426 34 E N 5.066 124.863 120.200 -0.671 0.000 2.222 34 E HA 0.534 4.884 4.350 0.000 0.000 0.267 34 E C -1.649 174.403 176.600 -0.913 0.000 0.884 34 E CA -0.281 55.639 56.400 -0.799 0.000 0.764 34 E CB 1.866 31.360 29.700 -0.342 0.000 1.169 34 E HN 0.531 nan 8.360 nan 0.000 0.413 35 F N 0.697 120.630 119.950 -0.028 0.000 2.434 35 F HA 0.425 4.952 4.527 0.000 0.000 0.367 35 F C 0.881 176.684 175.800 0.006 0.000 1.093 35 F CA -1.084 56.917 58.000 0.001 0.000 1.085 35 F CB 1.157 40.191 39.000 0.057 0.000 1.322 35 F HN 0.556 nan 8.300 nan 0.000 0.452 36 A N 1.128 123.982 122.820 0.058 0.000 2.275 36 A HA 0.194 4.514 4.320 0.000 0.000 0.212 36 A C 1.285 178.900 177.584 0.052 0.000 1.201 36 A CA 0.223 52.290 52.037 0.050 0.000 0.843 36 A CB -0.373 18.628 19.000 0.000 0.000 0.873 36 A HN 0.622 nan 8.150 nan 0.000 0.492 37 E N -0.589 119.634 120.200 0.038 0.000 2.465 37 E HA 0.146 4.496 4.350 0.000 0.000 0.191 37 E C 0.345 177.106 176.600 0.269 0.000 1.053 37 E CA -0.155 56.141 56.400 -0.173 0.000 0.869 37 E CB 0.278 29.857 29.700 -0.202 0.000 0.977 37 E HN 0.255 nan 8.360 nan 0.000 0.483 38 V N 2.538 122.670 119.914 0.363 0.000 2.694 38 V HA -0.026 4.094 4.120 0.000 0.000 0.306 38 V C 0.552 176.892 176.094 0.411 0.000 1.054 38 V CA 0.428 62.975 62.300 0.412 0.000 1.161 38 V CB 0.392 32.423 31.823 0.346 0.000 0.916 38 V HN 0.464 nan 8.190 nan 0.000 0.490 39 L N 4.888 126.312 121.223 0.335 0.000 3.168 39 L HA 0.694 5.034 4.340 0.000 0.000 0.277 39 L C -0.334 176.610 176.870 0.124 0.000 1.245 39 L CA -0.296 54.669 54.840 0.210 0.000 1.035 39 L CB 0.696 42.795 42.059 0.067 0.000 1.399 39 L HN 0.683 nan 8.230 nan 0.000 0.580 40 M N 1.952 121.649 119.600 0.162 0.000 2.529 40 M HA 0.540 5.020 4.480 0.000 0.000 0.291 40 M C -2.625 173.771 176.300 0.159 0.000 1.093 40 M CA -0.413 54.964 55.300 0.128 0.000 0.890 40 M CB 1.895 34.556 32.600 0.103 0.000 1.794 40 M HN 0.064 nan 8.290 nan 0.000 0.524 41 I N 2.953 123.600 120.570 0.129 0.000 2.582 41 I HA 0.900 5.070 4.170 0.000 0.000 0.292 41 I C -0.448 175.739 176.117 0.116 0.000 1.066 41 I CA -0.786 60.593 61.300 0.132 0.000 1.053 41 I CB 1.172 39.232 38.000 0.101 0.000 1.241 41 I HN 0.927 nan 8.210 nan 0.000 0.421 42 A N 4.395 127.297 122.820 0.138 0.000 2.356 42 A HA 0.867 5.187 4.320 0.000 0.000 0.323 42 A C -0.093 177.547 177.584 0.093 0.000 1.119 42 A CA -0.378 51.735 52.037 0.127 0.000 0.790 42 A CB 1.059 20.175 19.000 0.193 0.000 1.273 42 A HN 0.927 nan 8.150 nan 0.000 0.452 43 N N -0.959 117.778 118.700 0.062 0.000 1.890 43 N HA 0.298 5.038 4.740 0.000 0.000 0.221 43 N C 0.529 176.052 175.510 0.022 0.000 1.445 43 N CA 0.692 53.760 53.050 0.029 0.000 0.703 43 N CB 0.233 38.737 38.487 0.029 0.000 1.071 43 N HN 1.821 nan 8.380 nan 0.000 0.582 44 G N -0.195 108.625 108.800 0.034 0.000 2.195 44 G HA2 -0.262 3.698 3.960 0.000 0.000 0.224 44 G HA3 -0.262 3.698 3.960 0.000 0.000 0.224 44 G C -0.389 174.529 174.900 0.030 0.000 0.990 44 G CA 0.244 45.361 45.100 0.028 0.000 0.639 44 G HN 0.596 nan 8.290 nan 0.000 0.514 45 E N 1.513 121.733 120.200 0.034 0.000 2.210 45 E HA 0.546 4.896 4.350 0.000 0.000 0.266 45 E C 0.182 176.809 176.600 0.044 0.000 0.883 45 E CA -0.790 55.630 56.400 0.034 0.000 0.761 45 E CB 0.638 30.355 29.700 0.029 0.000 1.156 45 E HN 0.474 nan 8.360 nan 0.000 0.412 46 E N 2.756 122.982 120.200 0.043 0.000 2.161 46 E HA 0.176 4.526 4.350 0.000 0.000 0.263 46 E C -0.436 176.188 176.600 0.041 0.000 1.185 46 E CA -0.295 56.133 56.400 0.046 0.000 0.938 46 E CB 0.521 30.243 29.700 0.038 0.000 1.023 46 E HN 0.123 nan 8.360 nan 0.000 0.433 47 V N 5.276 125.220 119.914 0.050 0.000 2.169 47 V HA 0.018 4.138 4.120 0.000 0.000 0.271 47 V C 0.480 176.602 176.094 0.047 0.000 1.372 47 V CA -0.638 61.689 62.300 0.046 0.000 1.348 47 V CB -1.033 30.820 31.823 0.050 0.000 1.379 47 V HN 0.628 nan 8.190 nan 0.000 0.491 48 K N 3.460 123.881 120.400 0.035 0.000 2.440 48 K HA 0.454 4.775 4.320 0.000 0.000 0.270 48 K C -0.273 176.339 176.600 0.020 0.000 0.980 48 K CA -0.027 56.275 56.287 0.025 0.000 0.953 48 K CB 0.831 33.340 32.500 0.016 0.000 0.925 48 K HN 0.566 nan 8.250 nan 0.000 0.497 49 I N -3.016 117.558 120.570 0.007 0.000 2.969 49 I HA 0.484 4.654 4.170 0.000 0.000 0.307 49 I C 0.259 176.361 176.117 -0.025 0.000 1.149 49 I CA -1.198 60.099 61.300 -0.005 0.000 1.008 49 I CB 2.430 40.424 38.000 -0.010 0.000 1.232 49 I HN 0.728 nan 8.210 nan 0.000 0.435 50 G N 2.240 111.022 108.800 -0.030 0.000 2.944 50 G HA2 0.336 4.296 3.960 0.000 0.000 0.223 50 G HA3 0.336 4.296 3.960 0.000 0.000 0.223 50 G C 0.508 175.373 174.900 -0.058 0.000 1.071 50 G CA 0.354 45.431 45.100 -0.039 0.000 0.806 50 G HN 0.616 nan 8.290 nan 0.000 0.538 51 V N -0.982 118.896 119.914 -0.060 0.000 3.133 51 V HA 0.526 4.647 4.120 0.000 0.000 0.305 51 V C -2.137 173.847 176.094 -0.185 0.000 1.084 51 V CA -2.377 59.871 62.300 -0.086 0.000 1.089 51 V CB 1.183 32.982 31.823 -0.040 0.000 1.073 51 V HN 0.016 nan 8.190 nan 0.000 0.477 52 P HA 0.370 nan 4.420 nan 0.000 0.275 52 P C -1.073 175.769 177.300 -0.763 0.000 1.227 52 P CA 0.241 62.886 63.100 -0.758 0.000 0.781 52 P CB 0.097 31.203 31.700 -0.991 0.000 0.906 53 F N -1.585 118.390 119.950 0.042 0.000 2.144 53 F HA -0.190 4.337 4.527 0.000 0.000 0.510 53 F C -0.009 175.823 175.800 0.052 0.000 1.277 53 F CA -0.560 57.474 58.000 0.056 0.000 1.638 53 F CB -1.835 37.200 39.000 0.058 0.000 2.620 53 F HN 0.165 nan 8.300 nan 0.000 0.724 54 V N 4.891 124.942 119.914 0.229 0.000 2.385 54 V HA 0.466 4.586 4.120 0.000 0.000 0.269 54 V C -0.210 175.986 176.094 0.169 0.000 1.043 54 V CA -0.229 62.162 62.300 0.151 0.000 0.906 54 V CB 1.121 33.019 31.823 0.125 0.000 0.995 54 V HN 0.596 nan 8.190 nan 0.000 0.467 55 D N 5.145 125.623 120.400 0.130 0.000 2.308 55 D HA 0.587 5.227 4.640 0.000 0.000 0.242 55 D C 0.873 177.220 176.300 0.077 0.000 1.059 55 D CA 0.731 54.802 54.000 0.118 0.000 0.830 55 D CB 1.753 42.622 40.800 0.114 0.000 1.161 55 D HN 0.890 nan 8.370 nan 0.000 0.494 56 G N 2.035 110.871 108.800 0.061 0.000 2.234 56 G HA2 -0.197 3.763 3.960 0.000 0.000 0.235 56 G HA3 -0.197 3.763 3.960 0.000 0.000 0.235 56 G C 0.741 175.665 174.900 0.040 0.000 0.997 56 G CA -0.137 44.987 45.100 0.039 0.000 0.623 56 G HN 0.760 nan 8.290 nan 0.000 0.514 57 G N -0.307 108.531 108.800 0.063 0.000 2.378 57 G HA2 0.615 4.575 3.960 0.000 0.000 0.255 57 G HA3 0.615 4.575 3.960 0.000 0.000 0.255 57 G C -0.469 174.467 174.900 0.060 0.000 1.270 57 G CA 0.629 45.770 45.100 0.069 0.000 0.876 57 G HN 1.377 nan 8.290 nan 0.000 0.521 58 V N 4.005 123.932 119.914 0.022 0.000 2.969 58 V HA 0.634 4.754 4.120 0.000 0.000 0.304 58 V C -1.098 174.952 176.094 -0.073 0.000 1.192 58 V CA -0.966 61.319 62.300 -0.025 0.000 0.962 58 V CB 2.031 33.823 31.823 -0.052 0.000 1.045 58 V HN 0.649 nan 8.190 nan 0.000 0.428 59 I N 5.700 126.167 120.570 -0.172 0.000 2.439 59 I HA 0.488 4.658 4.170 0.000 0.000 0.283 59 I C -0.478 175.390 176.117 -0.415 0.000 1.023 59 I CA -0.715 60.458 61.300 -0.211 0.000 1.100 59 I CB 1.851 39.805 38.000 -0.077 0.000 1.238 59 I HN 0.512 nan 8.210 nan 0.000 0.445 60 K N 4.512 124.757 120.400 -0.257 0.000 2.087 60 K HA 0.884 5.204 4.320 0.000 0.000 0.255 60 K C -0.499 176.006 176.600 -0.159 0.000 0.988 60 K CA -0.367 55.776 56.287 -0.240 0.000 0.915 60 K CB 1.842 34.258 32.500 -0.139 0.000 1.043 60 K HN 0.710 nan 8.250 nan 0.000 0.457 61 A N 1.112 123.870 122.820 -0.104 0.000 2.599 61 A HA 0.469 4.789 4.320 0.000 0.000 0.294 61 A C -1.569 176.024 177.584 0.015 0.000 1.055 61 A CA -0.923 51.108 52.037 -0.010 0.000 0.683 61 A CB 1.011 20.065 19.000 0.091 0.000 1.278 61 A HN 0.470 nan 8.150 nan 0.000 0.412 62 E N 0.207 120.422 120.200 0.026 0.000 2.248 62 E HA 0.525 4.876 4.350 0.000 0.000 0.272 62 E C -0.651 175.985 176.600 0.059 0.000 1.008 62 E CA -0.740 55.680 56.400 0.033 0.000 0.856 62 E CB 1.815 31.525 29.700 0.017 0.000 1.120 62 E HN 0.385 nan 8.360 nan 0.000 0.397 63 V N 2.314 122.268 119.914 0.067 0.000 2.385 63 V HA 0.135 4.256 4.120 0.000 0.000 0.269 63 V C -0.062 176.042 176.094 0.017 0.000 1.043 63 V CA -0.575 61.778 62.300 0.088 0.000 0.906 63 V CB 1.285 33.195 31.823 0.145 0.000 0.995 63 V HN 0.347 nan 8.190 nan 0.000 0.467 64 V N 6.028 125.952 119.914 0.016 0.000 2.247 64 V HA 0.679 4.799 4.120 0.000 0.000 0.262 64 V C 0.614 176.687 176.094 -0.035 0.000 1.096 64 V CA 0.168 62.467 62.300 -0.002 0.000 0.895 64 V CB -0.028 31.809 31.823 0.024 0.000 1.141 64 V HN 1.283 nan 8.190 nan 0.000 0.478 65 A N 4.134 126.857 122.820 -0.162 0.000 2.861 65 A HA -0.130 4.190 4.320 0.000 0.000 0.672 65 A C -0.168 177.100 177.584 -0.527 0.000 0.374 65 A CA 0.325 52.213 52.037 -0.249 0.000 0.264 65 A CB -0.644 18.380 19.000 0.039 0.000 3.872 65 A HN 0.876 nan 8.150 nan 0.000 0.543 66 H N 0.029 119.155 119.070 0.094 0.000 2.771 66 H HA 0.837 5.393 4.556 0.000 0.000 0.367 66 H C 0.630 175.699 175.328 -0.431 0.000 1.172 66 H CA -0.014 56.018 56.048 -0.026 0.000 1.186 66 H CB 1.685 31.459 29.762 0.020 0.000 1.790 66 H HN 1.834 nan 8.280 nan 0.000 0.556 67 G N -0.243 107.922 108.800 -1.059 0.000 2.430 67 G HA2 0.473 4.433 3.960 0.000 0.000 0.300 67 G HA3 0.473 4.433 3.960 0.000 0.000 0.300 67 G C -1.497 172.391 174.900 -1.688 0.000 1.330 67 G CA -1.066 43.046 45.100 -1.646 0.000 0.813 67 G HN 0.722 nan 8.290 nan 0.000 0.487 68 R N -0.852 118.914 120.500 -1.224 0.000 2.808 68 R HA 0.791 5.131 4.340 0.000 0.000 0.272 68 R C 0.428 176.538 176.300 -0.317 0.000 0.995 68 R CA -0.397 55.035 56.100 -1.114 0.000 0.917 68 R CB 1.277 30.442 30.300 -1.891 0.000 1.217 68 R HN 1.046 nan 8.270 nan 0.000 0.471 69 G N 0.471 109.145 108.800 -0.211 0.000 2.468 69 G HA2 0.271 4.232 3.960 0.000 0.000 0.264 69 G HA3 0.271 4.232 3.960 0.000 0.000 0.264 69 G C -0.637 174.195 174.900 -0.114 0.000 1.460 69 G CA -0.359 44.712 45.100 -0.049 0.000 1.060 69 G HN 0.563 nan 8.290 nan 0.000 0.543 70 E N -0.364 119.799 120.200 -0.062 0.000 2.299 70 E HA 0.296 4.647 4.350 0.000 0.000 0.265 70 E C -0.582 175.998 176.600 -0.033 0.000 0.911 70 E CA -1.023 55.346 56.400 -0.051 0.000 0.789 70 E CB 1.443 31.128 29.700 -0.025 0.000 1.246 70 E HN 0.172 nan 8.360 nan 0.000 0.427 71 K N 1.425 121.812 120.400 -0.022 0.000 2.319 71 K HA 0.080 4.400 4.320 0.000 0.000 0.277 71 K C 0.226 176.842 176.600 0.028 0.000 1.111 71 K CA 0.050 56.340 56.287 0.004 0.000 1.093 71 K CB -0.678 31.826 32.500 0.008 0.000 0.910 71 K HN 0.376 nan 8.250 nan 0.000 0.452 72 V N 1.038 120.989 119.914 0.061 0.000 2.546 72 V HA 0.317 4.437 4.120 0.000 0.000 0.284 72 V C 0.076 176.208 176.094 0.062 0.000 1.050 72 V CA -0.817 61.521 62.300 0.062 0.000 0.981 72 V CB 1.057 32.929 31.823 0.082 0.000 0.990 72 V HN 0.335 nan 8.190 nan 0.000 0.474 73 K N 5.350 125.772 120.400 0.037 0.000 2.234 73 K HA 0.561 4.881 4.320 0.000 0.000 0.277 73 K C -0.904 175.710 176.600 0.024 0.000 1.038 73 K CA -0.453 55.853 56.287 0.032 0.000 0.888 73 K CB 1.450 33.963 32.500 0.022 0.000 1.091 73 K HN 0.729 nan 8.250 nan 0.000 0.467 74 I N 3.256 123.842 120.570 0.026 0.000 2.307 74 I HA 0.127 4.297 4.170 0.000 0.000 0.289 74 I C -0.223 175.901 176.117 0.012 0.000 1.021 74 I CA -0.637 60.670 61.300 0.011 0.000 1.224 74 I CB 1.156 39.157 38.000 0.002 0.000 1.376 74 I HN 0.129 nan 8.210 nan 0.000 0.470 75 V N 6.184 126.102 119.914 0.007 0.000 2.459 75 V HA 0.516 4.636 4.120 0.000 0.000 0.295 75 V C -0.013 176.086 176.094 0.008 0.000 1.029 75 V CA -0.920 61.387 62.300 0.012 0.000 0.874 75 V CB 1.639 33.469 31.823 0.011 0.000 0.985 75 V HN 0.638 nan 8.190 nan 0.000 0.438 76 K N 3.884 124.289 120.400 0.008 0.000 2.324 76 K HA 0.725 5.045 4.320 0.000 0.000 0.253 76 K C -1.877 174.773 176.600 0.083 0.000 0.932 76 K CA -0.552 55.717 56.287 -0.031 0.000 0.799 76 K CB 2.017 34.421 32.500 -0.161 0.000 1.154 76 K HN 0.618 nan 8.250 nan 0.000 0.425 77 F N 2.134 121.991 119.950 -0.156 0.000 2.619 77 F HA 0.516 5.043 4.527 0.000 0.000 0.308 77 F C -1.297 174.408 175.800 -0.159 0.000 1.097 77 F CA -1.035 56.879 58.000 -0.143 0.000 0.953 77 F CB 1.920 40.885 39.000 -0.058 0.000 1.287 77 F HN 0.450 nan 8.300 nan 0.000 0.446 78 R N 4.061 123.904 120.500 -1.095 0.000 2.480 78 R HA 0.404 4.744 4.340 0.000 0.000 0.306 78 R C -1.127 174.422 176.300 -1.253 0.000 0.958 78 R CA -0.835 54.805 56.100 -0.767 0.000 0.861 78 R CB 1.259 31.324 30.300 -0.392 0.000 1.171 78 R HN 0.732 nan 8.270 nan 0.000 0.445 79 R N 2.551 122.658 120.500 -0.655 0.000 2.457 79 R HA 0.432 4.772 4.340 0.000 0.000 0.284 79 R C -0.289 175.894 176.300 -0.195 0.000 1.024 79 R CA -0.451 55.449 56.100 -0.333 0.000 1.025 79 R CB 0.946 31.252 30.300 0.010 0.000 1.063 79 R HN 0.694 nan 8.270 nan 0.000 0.493 80 R N -0.620 119.831 120.500 -0.081 0.000 4.115 80 R HA -0.169 4.171 4.340 0.000 0.000 0.417 80 R C -0.381 175.762 176.300 -0.262 0.000 0.756 80 R CA 2.293 58.305 56.100 -0.145 0.000 1.709 80 R CB -1.304 28.940 30.300 -0.094 0.000 2.307 80 R HN 0.687 nan 8.270 nan 0.000 0.451 81 K N 1.367 121.639 120.400 -0.213 0.000 2.380 81 K HA 0.059 4.379 4.320 0.000 0.000 0.267 81 K C 0.343 176.888 176.600 -0.091 0.000 0.990 81 K CA 0.318 56.514 56.287 -0.151 0.000 0.946 81 K CB 0.162 32.606 32.500 -0.094 0.000 0.937 81 K HN 0.313 nan 8.250 nan 0.000 0.491 82 H N 0.947 120.099 119.070 0.137 0.000 2.490 82 H HA 0.060 4.616 4.556 0.000 0.000 0.285 82 H C -0.860 174.694 175.328 0.377 0.000 1.127 82 H CA -0.222 56.032 56.048 0.343 0.000 0.993 82 H CB -0.275 29.628 29.762 0.234 0.000 1.653 82 H HN 0.490 nan 8.280 nan 0.000 0.557 83 Y N 2.255 122.622 120.300 0.112 0.000 2.367 83 Y HA 0.376 4.926 4.550 0.000 0.000 0.342 83 Y C -0.262 175.715 175.900 0.129 0.000 0.979 83 Y CA -1.135 56.999 58.100 0.057 0.000 1.161 83 Y CB 0.510 38.929 38.460 -0.069 0.000 1.155 83 Y HN 0.249 nan 8.280 nan 0.000 0.503 84 R N 4.358 125.040 120.500 0.303 0.000 2.740 84 R HA 0.631 4.971 4.340 0.000 0.000 0.273 84 R C -2.216 174.161 176.300 0.129 0.000 0.998 84 R CA -1.294 54.947 56.100 0.236 0.000 0.900 84 R CB 2.057 32.539 30.300 0.302 0.000 1.223 84 R HN 0.530 nan 8.270 nan 0.000 0.466 85 K N 1.507 121.943 120.400 0.059 0.000 2.482 85 K HA 0.263 4.583 4.320 0.000 0.000 0.251 85 K C -1.256 175.374 176.600 0.049 0.000 0.936 85 K CA -0.525 55.798 56.287 0.060 0.000 0.791 85 K CB 2.296 34.813 32.500 0.029 0.000 1.213 85 K HN 0.684 nan 8.250 nan 0.000 0.428 86 Q N 2.061 121.894 119.800 0.055 0.000 2.235 86 Q HA 0.403 4.743 4.340 0.000 0.000 0.256 86 Q C -1.244 174.785 176.000 0.048 0.000 0.951 86 Q CA -0.975 54.854 55.803 0.044 0.000 0.890 86 Q CB 2.112 30.874 28.738 0.041 0.000 1.279 86 Q HN 0.338 nan 8.270 nan 0.000 0.444 87 Q N 0.129 119.957 119.800 0.047 0.000 2.364 87 Q HA 0.477 4.818 4.340 0.000 0.000 0.257 87 Q C -1.728 174.313 176.000 0.068 0.000 0.956 87 Q CA -0.178 55.661 55.803 0.061 0.000 0.924 87 Q CB 1.841 30.618 28.738 0.066 0.000 1.413 87 Q HN 0.771 nan 8.270 nan 0.000 0.418 88 G N 1.927 110.772 108.800 0.076 0.000 2.371 88 G HA2 0.630 4.590 3.960 0.000 0.000 0.326 88 G HA3 0.630 4.590 3.960 0.000 0.000 0.326 88 G C -1.474 173.502 174.900 0.127 0.000 1.127 88 G CA -0.218 44.929 45.100 0.078 0.000 0.885 88 G HN 0.745 nan 8.290 nan 0.000 0.477 89 H N 0.253 119.335 119.070 0.020 0.000 3.046 89 H HA 0.648 5.204 4.556 0.000 0.000 0.363 89 H C -0.787 174.536 175.328 -0.009 0.000 1.203 89 H CA -0.905 55.163 56.048 0.033 0.000 1.169 89 H CB 1.597 31.390 29.762 0.051 0.000 1.851 89 H HN 0.438 nan 8.280 nan 0.000 0.546 90 R N 3.787 123.965 120.500 -0.537 0.000 2.850 90 R HA 0.115 4.456 4.340 0.000 0.000 0.266 90 R C -0.866 175.041 176.300 -0.654 0.000 1.782 90 R CA -0.897 54.949 56.100 -0.423 0.000 1.310 90 R CB 1.587 31.610 30.300 -0.461 0.000 1.337 90 R HN 0.548 nan 8.270 nan 0.000 0.546 91 Q N 1.137 120.805 119.800 -0.219 0.000 2.386 91 Q HA 0.004 4.344 4.340 0.000 0.000 0.282 91 Q C -0.595 175.374 176.000 -0.051 0.000 1.050 91 Q CA 0.878 56.706 55.803 0.042 0.000 0.918 91 Q CB 0.665 29.581 28.738 0.296 0.000 1.266 91 Q HN 0.382 nan 8.270 nan 0.000 0.423 92 W N 3.103 124.493 121.300 0.151 0.000 2.497 92 W HA 0.521 5.181 4.660 0.000 0.000 0.359 92 W C -0.401 176.296 176.519 0.296 0.000 1.131 92 W CA -0.398 57.028 57.345 0.135 0.000 1.280 92 W CB 0.939 30.415 29.460 0.028 0.000 1.319 92 W HN 0.467 nan 8.180 nan 0.000 0.626 93 F N -0.808 119.374 119.950 0.387 0.000 2.650 93 F HA 0.675 5.202 4.527 0.000 0.000 0.310 93 F C -0.888 175.106 175.800 0.323 0.000 1.112 93 F CA -1.249 56.905 58.000 0.257 0.000 0.986 93 F CB 0.572 39.656 39.000 0.140 0.000 1.285 93 F HN 0.049 nan 8.300 nan 0.000 0.440 94 T N 2.438 117.361 114.554 0.615 0.000 2.902 94 T HA 0.497 4.847 4.350 0.000 0.000 0.283 94 T C -1.218 173.755 174.700 0.455 0.000 1.009 94 T CA -0.643 61.831 62.100 0.623 0.000 1.051 94 T CB 1.321 70.469 68.868 0.467 0.000 0.999 94 T HN 0.589 nan 8.240 nan 0.000 0.474 95 D N 1.517 122.112 120.400 0.325 0.000 2.342 95 D HA 0.573 5.213 4.640 0.000 0.000 0.243 95 D C -0.289 176.097 176.300 0.143 0.000 1.019 95 D CA -0.477 53.613 54.000 0.150 0.000 0.864 95 D CB 2.189 43.006 40.800 0.027 0.000 1.315 95 D HN 0.425 nan 8.370 nan 0.000 0.468 96 V N -1.597 118.394 119.914 0.128 0.000 3.001 96 V HA 0.480 4.600 4.120 0.000 0.000 0.314 96 V C 0.815 176.958 176.094 0.081 0.000 1.099 96 V CA -0.857 61.520 62.300 0.129 0.000 0.989 96 V CB 2.564 34.503 31.823 0.194 0.000 1.040 96 V HN 0.498 nan 8.190 nan 0.000 0.434 97 K N 1.094 121.532 120.400 0.063 0.000 2.141 97 K HA 0.404 4.725 4.320 0.000 0.000 0.202 97 K C 0.023 176.637 176.600 0.023 0.000 1.045 97 K CA 0.780 57.086 56.287 0.032 0.000 0.971 97 K CB 0.078 32.590 32.500 0.020 0.000 0.795 97 K HN 0.700 nan 8.250 nan 0.000 0.459 98 I N 1.456 122.040 120.570 0.023 0.000 8.549 98 I HA -0.228 3.942 4.170 0.000 0.000 0.126 98 I C -0.207 175.898 176.117 -0.020 0.000 1.858 98 I CA 1.190 62.484 61.300 -0.010 0.000 2.038 98 I CB -1.630 36.355 38.000 -0.025 0.000 3.851 98 I HN 0.567 nan 8.210 nan 0.000 0.169 99 T N 1.193 115.724 114.554 -0.038 0.000 3.488 99 T HA 0.605 4.955 4.350 0.000 0.000 0.312 99 T C 0.337 175.005 174.700 -0.053 0.000 0.931 99 T CA 0.369 62.446 62.100 -0.039 0.000 0.982 99 T CB 0.863 69.710 68.868 -0.035 0.000 1.198 99 T HN 1.565 nan 8.240 nan 0.000 0.545 100 G N 0.880 109.642 108.800 -0.064 0.000 2.793 100 G HA2 0.702 4.663 3.960 0.000 0.000 0.248 100 G HA3 0.702 4.663 3.960 0.000 0.000 0.248 100 G C -1.675 173.187 174.900 -0.063 0.000 1.198 100 G CA -0.597 44.461 45.100 -0.070 0.000 0.865 100 G HN 0.764 nan 8.290 nan 0.000 0.534 101 I N -0.434 120.098 120.570 -0.063 0.000 7.171 101 I HA -0.075 4.096 4.170 0.000 0.000 0.309 101 I C -0.594 175.513 176.117 -0.017 0.000 1.836 101 I CA -0.363 60.921 61.300 -0.027 0.000 2.037 101 I CB -0.841 37.159 38.000 -0.000 0.000 3.607 101 I HN 0.609 nan 8.210 nan 0.000 0.169 102 S N 2.990 118.690 115.700 0.000 0.000 2.632 102 S HA 0.916 5.386 4.470 0.000 0.000 0.289 102 S C 0.051 174.667 174.600 0.026 0.000 1.115 102 S CA -0.136 58.066 58.200 0.004 0.000 0.889 102 S CB 2.055 65.252 63.200 -0.005 0.000 1.116 102 S HN 0.939 nan 8.310 nan 0.000 0.486 103 A N 0.000 122.835 122.820 0.026 0.000 2.254 103 A HA 0.000 4.320 4.320 0.000 0.000 0.244 103 A CA 0.000 52.059 52.037 0.037 0.000 0.836 103 A CB 0.000 19.017 19.000 0.029 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486