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 3ima_1_D DATA FIRST_RESID 2 DATA SEQUENCE ALMGGIVDXX XXXXSAEVEE LARFAVDEHN KKENALLQFS RLVKAKQQVV DATA SEQUENCE SGIMHHLTVE VIEGGKKKVY EAKVWVQAWL NSKKLHEFSP I 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.570 177.584 -0.023 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 2 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 3 L N -0.021 121.192 121.223 -0.018 0.000 2.107 3 L HA -0.243 4.097 4.340 0.000 0.000 0.240 3 L C 1.101 177.961 176.870 -0.015 0.000 1.115 3 L CA 2.172 57.002 54.840 -0.016 0.000 0.840 3 L CB -0.475 41.577 42.059 -0.012 0.000 0.935 3 L HN 0.520 nan 8.230 nan 0.000 0.449 4 M N -0.663 118.929 119.600 -0.013 0.000 2.188 4 M HA 0.330 4.810 4.480 0.000 0.000 0.357 4 M C 1.256 177.548 176.300 -0.013 0.000 1.204 4 M CA 0.254 55.547 55.300 -0.012 0.000 1.095 4 M CB -0.202 32.393 32.600 -0.009 0.000 1.604 4 M HN 0.423 nan 8.290 nan 0.000 0.464 5 G N 2.578 111.371 108.800 -0.012 0.000 2.179 5 G HA2 -0.173 3.787 3.960 0.000 0.000 0.257 5 G HA3 -0.173 3.787 3.960 0.000 0.000 0.257 5 G C 0.428 175.314 174.900 -0.023 0.000 1.010 5 G CA 0.237 45.330 45.100 -0.013 0.000 0.736 5 G HN 1.115 nan 8.290 nan 0.000 0.513 6 G N -0.978 107.805 108.800 -0.029 0.000 2.528 6 G HA2 0.636 4.596 3.960 0.000 0.000 0.289 6 G HA3 0.636 4.596 3.960 0.000 0.000 0.289 6 G C 0.059 174.920 174.900 -0.064 0.000 1.192 6 G CA -0.983 44.089 45.100 -0.046 0.000 0.921 6 G HN 0.622 nan 8.290 nan 0.000 0.512 7 I N 0.588 121.091 120.570 -0.112 0.000 2.325 7 I HA 0.372 4.542 4.170 0.000 0.000 0.291 7 I C 0.085 176.137 176.117 -0.108 0.000 1.019 7 I CA -0.579 60.620 61.300 -0.169 0.000 1.302 7 I CB 1.418 39.191 38.000 -0.379 0.000 1.401 7 I HN 0.279 nan 8.210 nan 0.000 0.485 8 V N 2.263 122.138 119.914 -0.065 0.000 2.789 8 V HA 0.550 4.670 4.120 0.000 0.000 0.311 8 V C -0.476 175.612 176.094 -0.010 0.000 1.073 8 V CA -0.817 61.463 62.300 -0.034 0.000 0.921 8 V CB 1.936 33.747 31.823 -0.019 0.000 1.009 8 V HN 0.612 nan 8.190 nan 0.000 0.426 17 A N 1.248 124.074 122.820 0.010 0.000 2.829 17 A HA -0.359 3.961 4.320 0.000 0.000 0.323 17 A C 1.545 179.113 177.584 -0.027 0.000 1.928 17 A CA 2.719 54.753 52.037 -0.005 0.000 0.992 17 A CB -2.486 16.514 19.000 0.000 0.000 1.436 17 A HN 1.311 nan 8.150 nan 0.000 0.655 18 E N 0.051 120.233 120.200 -0.030 0.000 2.107 18 E HA 0.072 4.422 4.350 0.000 0.000 0.191 18 E C 1.597 178.137 176.600 -0.100 0.000 0.982 18 E CA 1.724 58.086 56.400 -0.063 0.000 0.809 18 E CB -0.471 29.198 29.700 -0.052 0.000 0.756 18 E HN 0.715 nan 8.360 nan 0.000 0.459 19 V N 1.050 120.922 119.914 -0.070 0.000 2.626 19 V HA -0.185 3.935 4.120 0.000 0.000 0.252 19 V C 2.267 178.337 176.094 -0.040 0.000 1.067 19 V CA 1.969 64.223 62.300 -0.076 0.000 1.081 19 V CB -0.462 31.366 31.823 0.008 0.000 0.686 19 V HN 0.257 nan 8.190 nan 0.000 0.468 20 E N 0.954 121.136 120.200 -0.030 0.000 2.076 20 E HA -0.196 4.155 4.350 0.000 0.000 0.190 20 E C 2.284 178.804 176.600 -0.134 0.000 0.979 20 E CA 1.410 57.788 56.400 -0.038 0.000 0.807 20 E CB -0.181 29.510 29.700 -0.015 0.000 0.761 20 E HN 0.815 nan 8.360 nan 0.000 0.454 21 E N 0.399 120.532 120.200 -0.112 0.000 2.106 21 E HA -0.188 4.162 4.350 0.000 0.000 0.192 21 E C 2.129 178.683 176.600 -0.077 0.000 0.984 21 E CA 1.070 57.400 56.400 -0.117 0.000 0.806 21 E CB -0.496 29.151 29.700 -0.088 0.000 0.750 21 E HN 0.293 nan 8.360 nan 0.000 0.458 22 L N 0.954 122.125 121.223 -0.087 0.000 2.083 22 L HA -0.143 4.197 4.340 0.000 0.000 0.209 22 L C 2.829 179.753 176.870 0.091 0.000 1.083 22 L CA 1.103 55.923 54.840 -0.033 0.000 0.752 22 L CB -0.554 41.386 42.059 -0.197 0.000 0.899 22 L HN 0.280 nan 8.230 nan 0.000 0.433 23 A N 0.093 122.924 122.820 0.019 0.000 1.933 23 A HA -0.193 4.128 4.320 0.000 0.000 0.218 23 A C 2.404 179.972 177.584 -0.026 0.000 1.175 23 A CA 1.417 53.506 52.037 0.086 0.000 0.628 23 A CB -0.403 18.699 19.000 0.170 0.000 0.814 23 A HN 0.316 nan 8.150 nan 0.000 0.444 24 R N -1.941 118.381 120.500 -0.297 0.000 2.073 24 R HA -0.043 4.298 4.340 0.000 0.000 0.229 24 R C 2.007 178.256 176.300 -0.086 0.000 1.120 24 R CA 1.408 57.290 56.100 -0.364 0.000 0.967 24 R CB -0.471 29.557 30.300 -0.453 0.000 0.862 24 R HN 0.628 nan 8.270 nan 0.000 0.436 25 F N 1.554 121.426 119.950 -0.131 0.000 2.161 25 F HA -0.199 4.328 4.527 0.000 0.000 0.300 25 F C 2.111 177.892 175.800 -0.033 0.000 1.089 25 F CA 1.349 59.303 58.000 -0.077 0.000 1.282 25 F CB -0.235 38.723 39.000 -0.070 0.000 1.010 25 F HN -0.027 nan 8.300 nan 0.000 0.485 26 A N 0.280 123.117 122.820 0.028 0.000 1.858 26 A HA -0.122 4.199 4.320 0.000 0.000 0.216 26 A C 2.292 179.783 177.584 -0.155 0.000 1.190 26 A CA 2.113 54.149 52.037 -0.001 0.000 0.617 26 A CB -1.420 17.758 19.000 0.297 0.000 0.827 26 A HN 0.279 nan 8.150 nan 0.000 0.443 27 V N 0.869 120.772 119.914 -0.018 0.000 2.287 27 V HA -0.274 3.847 4.120 0.000 0.000 0.248 27 V C 2.199 178.163 176.094 -0.217 0.000 1.053 27 V CA 2.350 64.598 62.300 -0.088 0.000 1.027 27 V CB -0.920 30.968 31.823 0.109 0.000 0.646 27 V HN 0.505 nan 8.190 nan 0.000 0.447 28 D N -0.341 119.927 120.400 -0.219 0.000 2.097 28 D HA -0.176 4.464 4.640 0.000 0.000 0.195 28 D C 2.210 178.310 176.300 -0.333 0.000 0.989 28 D CA 1.438 55.296 54.000 -0.237 0.000 0.827 28 D CB -0.189 40.491 40.800 -0.201 0.000 0.966 28 D HN 0.461 nan 8.370 nan 0.000 0.456 29 E N -0.083 119.804 120.200 -0.521 0.000 2.110 29 E HA -0.210 4.141 4.350 0.000 0.000 0.193 29 E C 1.936 178.312 176.600 -0.374 0.000 0.988 29 E CA 1.152 57.237 56.400 -0.524 0.000 0.804 29 E CB -0.180 29.024 29.700 -0.826 0.000 0.745 29 E HN 0.391 nan 8.360 nan 0.000 0.458 30 H N -0.048 118.693 119.070 -0.549 0.000 2.357 30 H HA 0.004 4.560 4.556 0.000 0.000 0.301 30 H C 1.655 176.736 175.328 -0.413 0.000 1.082 30 H CA 2.014 57.694 56.048 -0.615 0.000 1.342 30 H CB -0.108 28.875 29.762 -1.298 0.000 1.389 30 H HN 0.110 nan 8.280 nan 0.000 0.511 31 N N 0.614 119.067 118.700 -0.412 0.000 2.120 31 N HA -0.124 4.616 4.740 0.000 0.000 0.188 31 N C 1.715 177.053 175.510 -0.286 0.000 1.024 31 N CA 1.200 54.049 53.050 -0.335 0.000 0.852 31 N CB -0.143 38.226 38.487 -0.196 0.000 1.003 31 N HN 0.453 nan 8.380 nan 0.000 0.424 32 K N 1.159 121.409 120.400 -0.251 0.000 2.002 32 K HA -0.114 4.206 4.320 0.000 0.000 0.209 32 K C 1.923 178.412 176.600 -0.185 0.000 1.048 32 K CA 1.271 57.444 56.287 -0.190 0.000 0.930 32 K CB -0.100 32.298 32.500 -0.170 0.000 0.714 32 K HN 0.360 nan 8.250 nan 0.000 0.438 33 K N 0.741 121.013 120.400 -0.214 0.000 2.288 33 K HA -0.100 4.220 4.320 0.000 0.000 0.201 33 K C 0.887 177.373 176.600 -0.190 0.000 1.048 33 K CA 1.333 57.518 56.287 -0.170 0.000 0.956 33 K CB 0.140 32.556 32.500 -0.140 0.000 0.746 33 K HN 0.204 nan 8.250 nan 0.000 0.461 34 E N 0.815 120.840 120.200 -0.293 0.000 2.538 34 E HA 0.104 4.455 4.350 0.000 0.000 0.207 34 E C -0.669 175.804 176.600 -0.211 0.000 1.002 34 E CA -0.342 55.898 56.400 -0.267 0.000 0.952 34 E CB 0.320 29.775 29.700 -0.408 0.000 1.031 34 E HN 0.246 nan 8.360 nan 0.000 0.476 35 N N 0.895 119.481 118.700 -0.191 0.000 2.725 35 N HA -0.186 4.554 4.740 0.000 0.000 0.251 35 N C -0.669 174.762 175.510 -0.131 0.000 1.031 35 N CA 1.012 53.980 53.050 -0.136 0.000 0.720 35 N CB -1.185 37.246 38.487 -0.093 0.000 0.930 35 N HN 0.253 nan 8.380 nan 0.000 0.543 36 A N -0.318 122.394 122.820 -0.180 0.000 2.288 36 A HA 0.815 5.135 4.320 0.000 0.000 0.328 36 A C 0.797 178.325 177.584 -0.094 0.000 1.123 36 A CA -0.548 51.410 52.037 -0.131 0.000 0.861 36 A CB 0.905 19.802 19.000 -0.172 0.000 1.272 36 A HN 0.216 nan 8.150 nan 0.000 0.490 37 L N 0.977 122.172 121.223 -0.046 0.000 3.168 37 L HA 0.268 4.608 4.340 0.000 0.000 0.277 37 L C -0.657 176.209 176.870 -0.007 0.000 1.308 37 L CA -0.005 54.818 54.840 -0.029 0.000 0.976 37 L CB -0.188 41.861 42.059 -0.016 0.000 1.383 37 L HN 0.524 nan 8.230 nan 0.000 0.572 38 L N 1.061 122.280 121.223 -0.008 0.000 2.456 38 L HA 0.120 4.460 4.340 0.000 0.000 0.272 38 L C 0.390 177.274 176.870 0.023 0.000 1.189 38 L CA 0.566 55.412 54.840 0.010 0.000 0.846 38 L CB 0.687 42.739 42.059 -0.013 0.000 1.111 38 L HN 0.389 nan 8.230 nan 0.000 0.475 39 Q N 3.043 122.868 119.800 0.042 0.000 2.327 39 Q HA 0.256 4.596 4.340 0.000 0.000 0.270 39 Q C -0.909 175.150 176.000 0.099 0.000 1.022 39 Q CA -0.817 55.028 55.803 0.070 0.000 0.773 39 Q CB 1.416 30.183 28.738 0.049 0.000 1.251 39 Q HN 0.463 nan 8.270 nan 0.000 0.457 40 F N 3.031 122.986 119.950 0.009 0.000 2.608 40 F HA 0.000 4.527 4.527 0.000 0.000 0.380 40 F C 0.641 176.458 175.800 0.029 0.000 1.083 40 F CA 1.087 59.101 58.000 0.025 0.000 1.266 40 F CB 1.290 40.304 39.000 0.024 0.000 1.076 40 F HN 0.596 nan 8.300 nan 0.000 0.574 41 S N 5.086 120.310 115.700 -0.793 0.000 2.691 41 S HA 0.331 4.801 4.470 0.000 0.000 0.241 41 S C -0.153 173.922 174.600 -0.875 0.000 1.077 41 S CA 0.265 58.118 58.200 -0.578 0.000 0.900 41 S CB 0.032 63.053 63.200 -0.298 0.000 0.805 41 S HN 0.861 nan 8.310 nan 0.000 0.529 42 R N -0.263 119.500 120.500 -1.229 0.000 3.062 42 R HA 0.317 4.657 4.340 0.000 0.000 0.279 42 R C -2.174 173.954 176.300 -0.287 0.000 1.003 42 R CA -0.841 54.843 56.100 -0.694 0.000 0.872 42 R CB -0.129 30.032 30.300 -0.230 0.000 1.280 42 R HN 0.196 nan 8.270 nan 0.000 0.516 43 L N 2.898 124.185 121.223 0.106 0.000 2.325 43 L HA 0.240 4.580 4.340 0.000 0.000 0.284 43 L C 0.491 177.407 176.870 0.077 0.000 1.089 43 L CA 0.086 55.028 54.840 0.169 0.000 0.836 43 L CB 1.485 43.685 42.059 0.235 0.000 1.184 43 L HN 0.696 nan 8.230 nan 0.000 0.444 44 V N 3.942 123.886 119.914 0.050 0.000 2.283 44 V HA -0.012 4.108 4.120 0.000 0.000 0.243 44 V C 0.958 177.079 176.094 0.045 0.000 1.039 44 V CA 1.543 63.862 62.300 0.031 0.000 1.016 44 V CB -0.596 31.237 31.823 0.017 0.000 0.650 44 V HN 0.862 nan 8.190 nan 0.000 0.449 45 K N -1.119 119.317 120.400 0.060 0.000 2.533 45 K HA 0.685 5.005 4.320 0.000 0.000 0.272 45 K C -1.721 174.933 176.600 0.090 0.000 0.985 45 K CA -0.191 56.134 56.287 0.064 0.000 0.876 45 K CB 2.312 34.840 32.500 0.047 0.000 1.452 45 K HN 0.175 nan 8.250 nan 0.000 0.439 46 A N 2.576 125.452 122.820 0.094 0.000 2.488 46 A HA 0.653 4.973 4.320 0.000 0.000 0.298 46 A C -1.650 176.008 177.584 0.123 0.000 1.044 46 A CA -0.818 51.296 52.037 0.127 0.000 0.693 46 A CB 1.384 20.465 19.000 0.135 0.000 1.272 46 A HN 0.647 nan 8.150 nan 0.000 0.402 47 K N 0.756 121.250 120.400 0.156 0.000 2.444 47 K HA 0.671 4.991 4.320 0.000 0.000 0.252 47 K C -0.986 175.713 176.600 0.165 0.000 0.993 47 K CA -0.730 55.629 56.287 0.119 0.000 0.847 47 K CB 2.585 35.122 32.500 0.061 0.000 1.340 47 K HN 0.891 nan 8.250 nan 0.000 0.446 48 Q N 0.663 120.516 119.800 0.089 0.000 2.456 48 Q HA 0.418 4.758 4.340 0.000 0.000 0.284 48 Q C -1.553 174.461 176.000 0.024 0.000 1.061 48 Q CA -1.084 54.745 55.803 0.044 0.000 0.799 48 Q CB 2.739 31.440 28.738 -0.062 0.000 1.445 48 Q HN 0.502 nan 8.270 nan 0.000 0.411 49 Q N 1.251 121.067 119.800 0.027 0.000 2.315 49 Q HA 0.460 4.800 4.340 0.000 0.000 0.273 49 Q C -1.745 174.256 176.000 0.003 0.000 1.053 49 Q CA -0.775 55.041 55.803 0.021 0.000 0.817 49 Q CB 2.709 31.495 28.738 0.080 0.000 1.326 49 Q HN 0.633 nan 8.270 nan 0.000 0.423 50 V N 4.674 124.591 119.914 0.005 0.000 2.432 50 V HA 0.305 4.425 4.120 0.000 0.000 0.271 50 V C 0.654 176.764 176.094 0.027 0.000 1.046 50 V CA 0.049 62.364 62.300 0.024 0.000 0.945 50 V CB 0.521 32.357 31.823 0.023 0.000 0.992 50 V HN 0.667 nan 8.190 nan 0.000 0.471 51 V N 2.271 122.219 119.914 0.057 0.000 5.412 51 V HA 0.585 4.705 4.120 0.000 0.000 0.289 51 V C 0.541 176.726 176.094 0.152 0.000 1.523 51 V CA -0.302 62.019 62.300 0.036 0.000 0.771 51 V CB 1.381 33.146 31.823 -0.097 0.000 1.379 51 V HN 0.598 nan 8.190 nan 0.000 0.431 52 S N 0.855 116.703 115.700 0.246 0.000 3.530 52 S HA 0.584 5.054 4.470 0.000 0.000 0.279 52 S C 0.299 175.283 174.600 0.639 0.000 1.280 52 S CA 0.796 59.245 58.200 0.416 0.000 0.946 52 S CB -1.540 61.945 63.200 0.475 0.000 1.501 52 S HN 2.442 nan 8.310 nan 0.000 0.498 53 G N 4.011 113.135 108.800 0.538 0.000 2.384 53 G HA2 -0.077 3.884 3.960 0.000 0.000 0.200 53 G HA3 -0.077 3.884 3.960 0.000 0.000 0.200 53 G C -1.163 173.927 174.900 0.317 0.000 1.205 53 G CA -0.392 45.036 45.100 0.548 0.000 1.116 53 G HN 0.622 nan 8.290 nan 0.000 0.547 54 I N 0.253 120.977 120.570 0.257 0.000 2.569 54 I HA 0.681 4.851 4.170 0.000 0.000 0.296 54 I C -0.095 176.068 176.117 0.078 0.000 1.028 54 I CA -0.664 60.687 61.300 0.085 0.000 1.082 54 I CB 1.654 39.629 38.000 -0.041 0.000 1.264 54 I HN 0.701 nan 8.210 nan 0.000 0.429 55 M N 6.225 125.789 119.600 -0.059 0.000 2.125 55 M HA 0.377 4.857 4.480 0.000 0.000 0.321 55 M C -1.001 175.196 176.300 -0.172 0.000 0.983 55 M CA -0.074 55.178 55.300 -0.081 0.000 0.934 55 M CB 0.568 33.079 32.600 -0.148 0.000 1.542 55 M HN 0.332 nan 8.290 nan 0.000 0.424 56 H N 4.566 123.640 119.070 0.007 0.000 2.562 56 H HA 0.310 4.866 4.556 0.001 0.000 0.314 56 H C -0.638 174.644 175.328 -0.076 0.000 1.079 56 H CA -0.126 55.952 56.048 0.050 0.000 1.349 56 H CB 0.688 30.496 29.762 0.076 0.000 1.432 56 H HN 0.617 nan 8.280 nan 0.000 0.479 57 H N 4.966 124.128 119.070 0.152 0.000 2.700 57 H HA 0.216 4.773 4.556 0.000 0.000 0.269 57 H C -0.025 175.374 175.328 0.120 0.000 1.222 57 H CA -0.351 55.765 56.048 0.113 0.000 1.254 57 H CB 0.730 30.527 29.762 0.059 0.000 1.413 57 H HN 0.353 nan 8.280 nan 0.000 0.507 58 L N 2.456 123.788 121.223 0.182 0.000 2.309 58 L HA 0.338 4.678 4.340 0.000 0.000 0.282 58 L C 0.501 177.439 176.870 0.113 0.000 1.036 58 L CA -0.695 54.240 54.840 0.159 0.000 0.806 58 L CB 1.502 43.663 42.059 0.169 0.000 1.220 58 L HN 0.305 nan 8.230 nan 0.000 0.429 59 T N 2.709 117.321 114.554 0.098 0.000 2.753 59 T HA 0.385 4.735 4.350 0.000 0.000 0.297 59 T C -0.344 174.401 174.700 0.075 0.000 0.981 59 T CA -0.287 61.849 62.100 0.060 0.000 0.956 59 T CB 1.588 70.481 68.868 0.041 0.000 0.936 59 T HN 0.355 nan 8.240 nan 0.000 0.463 60 V N 3.462 123.423 119.914 0.078 0.000 2.555 60 V HA 0.535 4.655 4.120 0.000 0.000 0.302 60 V C -0.379 175.747 176.094 0.053 0.000 1.038 60 V CA -0.942 61.417 62.300 0.098 0.000 0.887 60 V CB 1.787 33.737 31.823 0.211 0.000 0.991 60 V HN 0.907 nan 8.190 nan 0.000 0.434 61 E N 4.656 124.826 120.200 -0.049 0.000 2.197 61 E HA 0.621 4.971 4.350 0.000 0.000 0.281 61 E C -0.897 175.630 176.600 -0.123 0.000 0.995 61 E CA -0.479 55.884 56.400 -0.062 0.000 0.808 61 E CB 1.823 31.457 29.700 -0.110 0.000 1.093 61 E HN 0.781 nan 8.360 nan 0.000 0.394 62 V N 1.522 121.435 119.914 -0.002 0.000 3.158 62 V HA 0.642 4.762 4.120 0.000 0.000 0.311 62 V C -0.575 175.532 176.094 0.021 0.000 1.181 62 V CA -0.987 61.306 62.300 -0.011 0.000 1.054 62 V CB 1.694 33.535 31.823 0.029 0.000 1.085 62 V HN 0.633 nan 8.190 nan 0.000 0.446 63 I N 1.915 122.498 120.570 0.021 0.000 2.418 63 I HA 0.598 4.769 4.170 0.000 0.000 0.287 63 I C -0.605 175.542 176.117 0.050 0.000 1.008 63 I CA -0.206 61.113 61.300 0.031 0.000 1.104 63 I CB 1.662 39.669 38.000 0.012 0.000 1.264 63 I HN 1.011 nan 8.210 nan 0.000 0.438 64 E N 4.911 125.152 120.200 0.068 0.000 2.263 64 E HA 0.564 4.914 4.350 0.000 0.000 0.268 64 E C 0.255 176.890 176.600 0.059 0.000 0.884 64 E CA -0.903 55.540 56.400 0.071 0.000 0.766 64 E CB 1.954 31.722 29.700 0.113 0.000 1.196 64 E HN 0.774 nan 8.360 nan 0.000 0.416 65 G N 2.230 111.057 108.800 0.044 0.000 2.179 65 G HA2 -0.180 3.780 3.960 0.000 0.000 0.257 65 G HA3 -0.180 3.780 3.960 0.000 0.000 0.257 65 G C 1.007 175.923 174.900 0.027 0.000 1.010 65 G CA 0.464 45.585 45.100 0.034 0.000 0.736 65 G HN 1.858 nan 8.290 nan 0.000 0.513 66 G N -1.586 107.230 108.800 0.026 0.000 2.179 66 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 66 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 66 G C 0.298 175.209 174.900 0.019 0.000 0.977 66 G CA 1.294 46.406 45.100 0.019 0.000 0.641 66 G HN 1.080 nan 8.290 nan 0.000 0.533 67 K N 0.149 120.565 120.400 0.027 0.000 2.207 67 K HA 0.554 4.875 4.320 0.000 0.000 0.255 67 K C -0.296 176.324 176.600 0.033 0.000 0.941 67 K CA -0.858 55.444 56.287 0.025 0.000 0.825 67 K CB 1.467 33.983 32.500 0.026 0.000 1.119 67 K HN 0.057 nan 8.250 nan 0.000 0.430 68 K N 2.321 122.734 120.400 0.021 0.000 2.258 68 K HA 0.234 4.554 4.320 0.000 0.000 0.284 68 K C -0.405 176.215 176.600 0.035 0.000 1.051 68 K CA -0.367 55.932 56.287 0.022 0.000 0.923 68 K CB 0.701 33.198 32.500 -0.004 0.000 1.046 68 K HN 0.144 nan 8.250 nan 0.000 0.474 69 K N 1.350 121.797 120.400 0.079 0.000 2.385 69 K HA 0.429 4.750 4.320 0.000 0.000 0.248 69 K C -1.272 175.394 176.600 0.110 0.000 0.955 69 K CA -0.903 55.432 56.287 0.079 0.000 0.816 69 K CB 2.456 35.039 32.500 0.139 0.000 1.250 69 K HN 0.327 nan 8.250 nan 0.000 0.434 70 V N 3.247 123.156 119.914 -0.010 0.000 2.427 70 V HA 0.518 4.638 4.120 0.000 0.000 0.286 70 V C -1.416 174.605 176.094 -0.122 0.000 1.034 70 V CA -0.366 61.934 62.300 0.000 0.000 0.893 70 V CB 0.618 32.415 31.823 -0.044 0.000 0.982 70 V HN 0.616 nan 8.190 nan 0.000 0.452 71 Y N 3.434 123.637 120.300 -0.162 0.000 2.562 71 Y HA 0.667 5.217 4.550 0.000 0.000 0.343 71 Y C -0.168 175.558 175.900 -0.290 0.000 1.025 71 Y CA -0.812 57.101 58.100 -0.312 0.000 1.082 71 Y CB 2.020 40.116 38.460 -0.606 0.000 1.264 71 Y HN 0.666 nan 8.280 nan 0.000 0.478 72 E N 1.488 121.580 120.200 -0.181 0.000 2.145 72 E HA 0.735 5.086 4.350 0.000 0.000 0.270 72 E C -1.663 174.833 176.600 -0.174 0.000 0.906 72 E CA -0.612 55.720 56.400 -0.114 0.000 0.761 72 E CB 1.237 30.898 29.700 -0.065 0.000 1.116 72 E HN 0.668 nan 8.360 nan 0.000 0.408 73 A N 4.589 127.374 122.820 -0.058 0.000 2.413 73 A HA 0.756 5.076 4.320 0.000 0.000 0.307 73 A C -0.997 176.643 177.584 0.094 0.000 1.087 73 A CA -0.894 51.168 52.037 0.041 0.000 0.750 73 A CB 1.257 20.372 19.000 0.193 0.000 1.296 73 A HN 0.539 nan 8.150 nan 0.000 0.423 74 K N 1.332 121.809 120.400 0.129 0.000 2.450 74 K HA 0.523 4.844 4.320 0.000 0.000 0.257 74 K C -1.538 175.184 176.600 0.203 0.000 0.953 74 K CA -0.487 55.832 56.287 0.053 0.000 0.844 74 K CB 2.074 34.577 32.500 0.004 0.000 1.103 74 K HN 0.398 nan 8.250 nan 0.000 0.429 75 V N 3.216 123.262 119.914 0.219 0.000 2.347 75 V HA 0.236 4.356 4.120 0.000 0.000 0.280 75 V C -0.716 175.578 176.094 0.334 0.000 1.021 75 V CA -0.947 61.543 62.300 0.316 0.000 0.847 75 V CB 0.828 32.823 31.823 0.287 0.000 0.990 75 V HN 0.695 nan 8.190 nan 0.000 0.444 76 W N 6.592 127.943 121.300 0.085 0.000 2.342 76 W HA 0.624 5.284 4.660 0.000 0.000 0.310 76 W C -0.832 175.672 176.519 -0.026 0.000 1.128 76 W CA -1.086 56.258 57.345 -0.001 0.000 1.322 76 W CB 1.125 30.556 29.460 -0.047 0.000 1.251 76 W HN 0.334 nan 8.180 nan 0.000 0.439 77 V N 7.527 127.551 119.914 0.183 0.000 2.357 77 V HA 0.267 4.387 4.120 0.000 0.000 0.284 77 V C -0.120 175.862 176.094 -0.187 0.000 1.018 77 V CA -0.689 61.570 62.300 -0.068 0.000 0.841 77 V CB 1.384 33.252 31.823 0.075 0.000 0.991 77 V HN 0.359 nan 8.190 nan 0.000 0.437 78 Q N 3.253 122.746 119.800 -0.512 0.000 2.571 78 Q HA 0.435 4.775 4.340 0.000 0.000 0.243 78 Q C 1.163 176.743 176.000 -0.701 0.000 1.055 78 Q CA -0.269 55.016 55.803 -0.863 0.000 0.815 78 Q CB 1.626 29.554 28.738 -1.350 0.000 1.151 78 Q HN 0.924 nan 8.270 nan 0.000 0.519 79 A N 1.930 124.619 122.820 -0.218 0.000 1.958 79 A HA -0.181 4.139 4.320 0.000 0.000 0.221 79 A C 1.386 178.969 177.584 -0.003 0.000 1.178 79 A CA 1.473 53.480 52.037 -0.050 0.000 0.642 79 A CB -0.699 18.366 19.000 0.108 0.000 0.816 79 A HN 0.945 nan 8.150 nan 0.000 0.453 80 W N -1.289 119.980 121.300 -0.051 0.000 3.391 80 W HA 0.470 5.131 4.660 0.001 0.000 0.275 80 W C 0.124 176.609 176.519 -0.057 0.000 1.318 80 W CA 0.161 57.479 57.345 -0.044 0.000 1.665 80 W CB -0.385 29.056 29.460 -0.031 0.000 1.078 80 W HN 0.112 nan 8.180 nan 0.000 0.732 81 L N 1.500 122.486 121.223 -0.395 0.000 3.520 81 L HA 0.167 4.508 4.340 0.000 0.000 0.323 81 L C 0.823 177.526 176.870 -0.278 0.000 1.246 81 L CA -0.512 54.106 54.840 -0.370 0.000 1.085 81 L CB -0.607 41.094 42.059 -0.595 0.000 1.477 81 L HN 0.002 nan 8.230 nan 0.000 0.624 82 N N 1.676 120.239 118.700 -0.227 0.000 2.714 82 N HA -0.230 4.511 4.740 0.000 0.000 0.252 82 N C -0.355 175.014 175.510 -0.235 0.000 1.014 82 N CA 1.005 53.944 53.050 -0.184 0.000 0.735 82 N CB -0.611 37.803 38.487 -0.121 0.000 0.924 82 N HN 0.457 nan 8.380 nan 0.000 0.540 83 S N 0.208 115.711 115.700 -0.328 0.000 2.519 83 S HA 0.669 5.139 4.470 0.000 0.000 0.309 83 S C -0.732 173.637 174.600 -0.385 0.000 1.100 83 S CA -0.679 57.308 58.200 -0.356 0.000 1.059 83 S CB 0.788 63.718 63.200 -0.449 0.000 1.008 83 S HN 0.406 nan 8.310 nan 0.000 0.478 84 K N 3.389 123.580 120.400 -0.349 0.000 2.578 84 K HA 0.569 4.889 4.320 0.000 0.000 0.250 84 K C -1.338 175.149 176.600 -0.188 0.000 0.955 84 K CA -0.971 55.075 56.287 -0.402 0.000 0.825 84 K CB 1.551 33.617 32.500 -0.723 0.000 1.151 84 K HN 0.413 nan 8.250 nan 0.000 0.432 85 K N 2.705 123.119 120.400 0.023 0.000 2.318 85 K HA 0.330 4.650 4.320 0.000 0.000 0.249 85 K C -1.042 175.828 176.600 0.449 0.000 0.942 85 K CA -1.269 55.185 56.287 0.278 0.000 0.808 85 K CB 2.109 34.728 32.500 0.197 0.000 1.189 85 K HN 0.442 nan 8.250 nan 0.000 0.428 86 L N 2.964 124.451 121.223 0.440 0.000 2.325 86 L HA 0.122 4.462 4.340 0.000 0.000 0.284 86 L C 0.951 178.018 176.870 0.329 0.000 1.089 86 L CA 0.549 55.603 54.840 0.356 0.000 0.836 86 L CB 0.093 42.242 42.059 0.151 0.000 1.184 86 L HN 0.673 nan 8.230 nan 0.000 0.444 87 H N 3.248 122.460 119.070 0.238 0.000 2.431 87 H HA 0.333 4.889 4.556 0.000 0.000 0.295 87 H C -0.021 175.389 175.328 0.137 0.000 1.038 87 H CA 1.120 57.276 56.048 0.181 0.000 1.360 87 H CB 0.589 30.422 29.762 0.117 0.000 1.433 87 H HN 0.753 nan 8.280 nan 0.000 0.536 88 E N -0.963 119.341 120.200 0.172 0.000 2.390 88 E HA 0.288 4.638 4.350 0.000 0.000 0.280 88 E C -1.928 174.813 176.600 0.236 0.000 0.992 88 E CA -0.844 55.628 56.400 0.121 0.000 0.790 88 E CB 1.669 31.409 29.700 0.067 0.000 1.248 88 E HN 0.084 nan 8.360 nan 0.000 0.447 89 F N 2.535 122.504 119.950 0.031 0.000 2.722 89 F HA 0.434 4.961 4.527 0.000 0.000 0.336 89 F C -1.390 174.428 175.800 0.030 0.000 1.216 89 F CA -0.041 57.962 58.000 0.005 0.000 1.065 89 F CB 1.369 40.310 39.000 -0.098 0.000 1.325 89 F HN 0.483 nan 8.300 nan 0.000 0.524 90 S N 5.483 121.075 115.700 -0.180 0.000 2.587 90 S HA 0.715 5.186 4.470 0.000 0.000 0.269 90 S C -3.420 171.029 174.600 -0.251 0.000 1.154 90 S CA -1.458 56.707 58.200 -0.058 0.000 0.824 90 S CB 2.584 65.769 63.200 -0.025 0.000 1.118 90 S HN 0.363 nan 8.310 nan 0.000 0.462 91 P HA 0.321 nan 4.420 nan 0.000 0.274 91 P C -0.161 176.931 177.300 -0.347 0.000 1.231 91 P CA -0.442 62.234 63.100 -0.707 0.000 0.790 91 P CB 0.369 31.661 31.700 -0.680 0.000 0.951 92 I N 0.000 120.392 120.570 -0.297 0.000 2.984 92 I HA 0.000 4.170 4.170 0.000 0.000 0.288 92 I CA 0.000 61.201 61.300 -0.165 0.000 1.566 92 I CB 0.000 37.926 38.000 -0.122 0.000 1.214 92 I HN 0.000 nan 8.210 nan 0.000 0.494