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 3d7q_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXDKLNEYRT KVRQLLTKHL QYKPSYGDVE VEQIFDEEHD HYQIISVGWN DATA SEQUENCE NQHRIYGPIX HLDIKNNKIW IQQNTTEADI ALELXEXGID KQDIVIGFHT DATA SEQUENCE PKXRQLSGFA VE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.936 3.960 -0.040 0.000 0.244 0 G C 0.000 174.863 174.900 -0.062 0.000 0.946 0 G CA 0.000 45.062 45.100 -0.063 0.000 0.502 3 K N 1.153 121.427 120.400 -0.210 0.000 2.026 3 K HA -0.085 4.211 4.320 -0.040 0.000 0.208 3 K C 2.153 178.464 176.600 -0.482 0.000 1.048 3 K CA 0.969 56.995 56.287 -0.435 0.000 0.929 3 K CB 0.061 32.299 32.500 -0.437 0.000 0.713 3 K HN -0.048 nan 8.250 nan 0.000 0.439 4 L N 1.865 122.949 121.223 -0.233 0.000 1.990 4 L HA -0.233 4.084 4.340 -0.040 0.000 0.213 4 L C 1.346 178.192 176.870 -0.039 0.000 1.072 4 L CA 2.029 56.817 54.840 -0.087 0.000 0.755 4 L CB -0.851 41.191 42.059 -0.030 0.000 0.889 4 L HN 0.267 nan 8.230 nan 0.000 0.432 5 N N -1.184 117.484 118.700 -0.054 0.000 2.270 5 N HA -0.188 4.528 4.740 -0.040 0.000 0.181 5 N C 1.757 177.256 175.510 -0.019 0.000 1.016 5 N CA 0.960 53.995 53.050 -0.026 0.000 0.870 5 N CB -0.080 38.391 38.487 -0.026 0.000 0.979 5 N HN 0.520 nan 8.380 nan 0.000 0.431 6 E N 0.070 120.245 120.200 -0.042 0.000 2.072 6 E HA -0.201 4.125 4.350 -0.040 0.000 0.191 6 E C 1.108 177.791 176.600 0.139 0.000 0.985 6 E CA 1.029 57.436 56.400 0.012 0.000 0.801 6 E CB 0.017 29.699 29.700 -0.031 0.000 0.750 6 E HN 0.406 nan 8.360 nan 0.000 0.452 7 Y N 0.912 121.189 120.300 -0.038 0.000 2.242 7 Y HA -0.040 4.487 4.550 -0.038 0.000 0.291 7 Y C 2.472 178.299 175.900 -0.121 0.000 1.137 7 Y CA 0.862 58.930 58.100 -0.053 0.000 1.181 7 Y CB -0.565 37.886 38.460 -0.015 0.000 0.989 7 Y HN 0.046 nan 8.280 nan 0.000 0.527 8 R N -0.718 119.801 120.500 0.032 0.000 2.073 8 R HA -0.133 4.183 4.340 -0.040 0.000 0.234 8 R C 2.242 178.420 176.300 -0.204 0.000 1.134 8 R CA 2.038 58.044 56.100 -0.158 0.000 0.952 8 R CB -0.703 29.561 30.300 -0.061 0.000 0.850 8 R HN 0.203 nan 8.270 nan 0.000 0.433 9 T N 1.126 115.631 114.554 -0.082 0.000 2.652 9 T HA -0.169 4.157 4.350 -0.040 0.000 0.267 9 T C 1.670 176.324 174.700 -0.077 0.000 1.039 9 T CA 1.529 63.590 62.100 -0.064 0.000 1.153 9 T CB -0.084 68.774 68.868 -0.017 0.000 0.863 9 T HN 0.285 nan 8.240 nan 0.000 0.428 10 K N 0.370 120.743 120.400 -0.045 0.000 2.155 10 K HA 0.033 4.329 4.320 -0.040 0.000 0.203 10 K C 2.335 178.875 176.600 -0.100 0.000 1.052 10 K CA 0.645 56.906 56.287 -0.042 0.000 0.948 10 K CB -0.265 32.238 32.500 0.005 0.000 0.728 10 K HN 0.137 nan 8.250 nan 0.000 0.448 11 V N 1.489 121.294 119.914 -0.181 0.000 2.358 11 V HA -0.229 3.867 4.120 -0.040 0.000 0.246 11 V C 2.158 178.057 176.094 -0.324 0.000 1.047 11 V CA 1.665 63.807 62.300 -0.263 0.000 1.035 11 V CB -0.415 31.173 31.823 -0.391 0.000 0.658 11 V HN 0.265 nan 8.190 nan 0.000 0.452 12 R N -0.646 119.599 120.500 -0.424 0.000 2.115 12 R HA -0.141 4.175 4.340 -0.040 0.000 0.230 12 R C 2.407 178.685 176.300 -0.038 0.000 1.111 12 R CA 1.253 57.135 56.100 -0.364 0.000 0.976 12 R CB -0.260 29.848 30.300 -0.320 0.000 0.870 12 R HN 0.579 nan 8.270 nan 0.000 0.445 13 Q N 0.363 120.140 119.800 -0.038 0.000 2.016 13 Q HA -0.161 4.155 4.340 -0.040 0.000 0.200 13 Q C 2.119 178.145 176.000 0.042 0.000 0.978 13 Q CA 1.222 57.034 55.803 0.016 0.000 0.833 13 Q CB -0.107 28.631 28.738 0.000 0.000 0.895 13 Q HN 0.153 nan 8.270 nan 0.000 0.427 14 L N 0.648 121.890 121.223 0.030 0.000 2.012 14 L HA -0.196 4.120 4.340 -0.040 0.000 0.210 14 L C 1.928 178.911 176.870 0.189 0.000 1.073 14 L CA 1.695 56.592 54.840 0.094 0.000 0.748 14 L CB -0.524 41.571 42.059 0.059 0.000 0.891 14 L HN 0.227 nan 8.230 nan 0.000 0.431 15 L N -1.407 119.905 121.223 0.148 0.000 2.056 15 L HA -0.187 4.129 4.340 -0.040 0.000 0.207 15 L C 2.344 179.372 176.870 0.263 0.000 1.078 15 L CA 1.655 56.635 54.840 0.232 0.000 0.749 15 L CB -0.825 41.391 42.059 0.263 0.000 0.901 15 L HN 0.271 nan 8.230 nan 0.000 0.433 16 T N -0.556 114.145 114.554 0.245 0.000 2.788 16 T HA -0.229 4.097 4.350 -0.040 0.000 0.268 16 T C 1.914 176.665 174.700 0.084 0.000 1.044 16 T CA 1.244 63.443 62.100 0.164 0.000 1.139 16 T CB -0.105 68.854 68.868 0.152 0.000 0.867 16 T HN 0.230 nan 8.240 nan 0.000 0.454 17 K N 0.668 121.103 120.400 0.059 0.000 2.001 17 K HA -0.206 4.090 4.320 -0.040 0.000 0.214 17 K C 1.950 178.503 176.600 -0.078 0.000 1.050 17 K CA 1.638 57.901 56.287 -0.041 0.000 0.934 17 K CB -0.351 32.089 32.500 -0.100 0.000 0.718 17 K HN 0.466 nan 8.250 nan 0.000 0.443 18 H N 0.396 119.484 119.070 0.031 0.000 2.559 18 H HA -0.008 4.515 4.556 -0.055 0.000 0.273 18 H C 1.940 177.276 175.328 0.013 0.000 1.000 18 H CA 0.578 56.638 56.048 0.020 0.000 1.195 18 H CB 0.150 29.927 29.762 0.025 0.000 1.368 18 H HN 0.237 nan 8.280 nan 0.000 0.592 19 L N 0.561 121.846 121.223 0.103 0.000 2.465 19 L HA -0.130 4.186 4.340 -0.040 0.000 0.224 19 L C 1.828 178.704 176.870 0.009 0.000 1.145 19 L CA 0.485 55.351 54.840 0.043 0.000 0.834 19 L CB 0.050 42.124 42.059 0.025 0.000 0.944 19 L HN 0.152 nan 8.230 nan 0.000 0.451 20 Q N -1.121 118.677 119.800 -0.003 0.000 2.472 20 Q HA -0.004 4.312 4.340 -0.040 0.000 0.208 20 Q C 0.345 176.332 176.000 -0.022 0.000 0.958 20 Q CA 0.633 56.424 55.803 -0.020 0.000 0.932 20 Q CB -0.552 28.166 28.738 -0.034 0.000 1.007 20 Q HN 0.542 nan 8.270 nan 0.000 0.508 21 Y N 0.499 120.791 120.300 -0.013 0.000 2.570 21 Y HA 0.751 5.277 4.550 -0.040 0.000 0.345 21 Y C 0.028 175.914 175.900 -0.023 0.000 1.014 21 Y CA -1.573 56.516 58.100 -0.018 0.000 1.063 21 Y CB 1.240 39.694 38.460 -0.011 0.000 1.272 21 Y HN 0.047 nan 8.280 nan 0.000 0.477 22 K N 1.048 121.418 120.400 -0.048 0.000 2.548 22 K HA 0.768 5.064 4.320 -0.040 0.000 0.282 22 K C -3.528 172.988 176.600 -0.140 0.000 1.006 22 K CA -1.725 54.511 56.287 -0.086 0.000 0.892 22 K CB 1.253 33.701 32.500 -0.086 0.000 1.499 22 K HN 0.444 nan 8.250 nan 0.000 0.433 23 P HA 0.035 nan 4.420 nan 0.000 0.268 23 P C 0.065 177.146 177.300 -0.365 0.000 1.205 23 P CA -0.421 62.414 63.100 -0.442 0.000 0.771 23 P CB 0.995 32.079 31.700 -1.027 0.000 0.858 24 S N 0.909 116.466 115.700 -0.238 0.000 2.527 24 S HA -0.037 4.409 4.470 -0.040 0.000 0.222 24 S C 0.557 175.140 174.600 -0.028 0.000 0.985 24 S CA -0.198 57.947 58.200 -0.092 0.000 0.921 24 S CB -0.921 62.271 63.200 -0.014 0.000 0.772 24 S HN 0.506 nan 8.310 nan 0.000 0.529 25 Y N 1.110 121.429 120.300 0.032 0.000 2.313 25 Y HA 0.681 5.242 4.550 0.018 0.000 0.332 25 Y C 0.856 176.788 175.900 0.054 0.000 1.071 25 Y CA -0.962 57.164 58.100 0.043 0.000 1.169 25 Y CB 0.195 38.683 38.460 0.047 0.000 1.192 25 Y HN 0.384 nan 8.280 nan 0.000 0.487 26 G N 2.651 111.587 108.800 0.227 0.000 2.542 26 G HA2 -0.222 3.714 3.960 -0.040 0.000 0.235 26 G HA3 -0.222 3.714 3.960 -0.040 0.000 0.235 26 G C -1.239 173.733 174.900 0.120 0.000 1.286 26 G CA -0.022 45.204 45.100 0.210 0.000 0.904 26 G HN 0.933 nan 8.290 nan 0.000 0.577 27 D N 0.203 120.694 120.400 0.152 0.000 2.412 27 D HA 0.519 5.135 4.640 -0.040 0.000 0.276 27 D C -0.267 176.104 176.300 0.118 0.000 1.196 27 D CA -0.107 53.966 54.000 0.122 0.000 0.905 27 D CB 0.807 41.694 40.800 0.145 0.000 1.081 27 D HN 0.473 nan 8.370 nan 0.000 0.502 28 V N 2.772 122.709 119.914 0.039 0.000 2.459 28 V HA 0.387 4.483 4.120 -0.040 0.000 0.295 28 V C 0.268 176.348 176.094 -0.023 0.000 1.029 28 V CA -0.804 61.491 62.300 -0.008 0.000 0.874 28 V CB 2.074 33.855 31.823 -0.071 0.000 0.985 28 V HN 0.211 nan 8.190 nan 0.000 0.438 29 E N 2.734 122.923 120.200 -0.019 0.000 2.204 29 E HA 0.532 4.858 4.350 -0.040 0.000 0.276 29 E C -1.009 175.563 176.600 -0.048 0.000 0.974 29 E CA -0.548 55.837 56.400 -0.025 0.000 0.815 29 E CB 2.521 32.216 29.700 -0.008 0.000 1.119 29 E HN 0.371 nan 8.360 nan 0.000 0.393 30 V N 3.501 123.386 119.914 -0.049 0.000 2.370 30 V HA 0.248 4.344 4.120 -0.040 0.000 0.283 30 V C 0.101 176.161 176.094 -0.056 0.000 1.023 30 V CA -0.538 61.729 62.300 -0.055 0.000 0.857 30 V CB 1.402 33.198 31.823 -0.045 0.000 0.985 30 V HN 0.484 nan 8.190 nan 0.000 0.443 31 E N 3.075 123.234 120.200 -0.068 0.000 2.320 31 E HA 0.409 4.735 4.350 -0.040 0.000 0.264 31 E C -0.823 175.707 176.600 -0.117 0.000 0.923 31 E CA -0.777 55.572 56.400 -0.085 0.000 0.796 31 E CB 2.548 32.205 29.700 -0.070 0.000 1.262 31 E HN 0.717 nan 8.360 nan 0.000 0.428 32 Q N 1.619 121.302 119.800 -0.194 0.000 2.271 32 Q HA 0.510 4.826 4.340 -0.040 0.000 0.258 32 Q C -1.002 174.832 176.000 -0.275 0.000 0.936 32 Q CA -0.377 55.207 55.803 -0.364 0.000 0.909 32 Q CB 0.663 28.997 28.738 -0.673 0.000 1.253 32 Q HN 0.493 nan 8.270 nan 0.000 0.440 33 I N 4.409 124.895 120.570 -0.141 0.000 2.521 33 I HA 0.316 4.462 4.170 -0.040 0.000 0.277 33 I C -1.320 174.952 176.117 0.259 0.000 1.054 33 I CA -0.619 60.676 61.300 -0.007 0.000 1.117 33 I CB 0.666 38.662 38.000 -0.007 0.000 1.217 33 I HN 0.500 nan 8.210 nan 0.000 0.469 34 F N 3.754 123.719 119.950 0.026 0.000 2.402 34 F HA 0.381 4.882 4.527 -0.043 0.000 0.355 34 F C 0.317 176.070 175.800 -0.077 0.000 1.123 34 F CA -1.343 56.688 58.000 0.051 0.000 1.021 34 F CB 1.314 40.461 39.000 0.245 0.000 1.160 34 F HN 0.373 nan 8.300 nan 0.000 0.451 35 D N 3.123 123.445 120.400 -0.129 0.000 2.461 35 D HA 0.088 4.704 4.640 -0.040 0.000 0.240 35 D C 0.730 176.852 176.300 -0.297 0.000 1.094 35 D CA 0.008 53.929 54.000 -0.132 0.000 0.868 35 D CB 1.012 41.775 40.800 -0.063 0.000 1.062 35 D HN 0.752 nan 8.370 nan 0.000 0.530 36 E N 2.803 122.944 120.200 -0.100 0.000 2.158 36 E HA -0.137 4.189 4.350 -0.040 0.000 0.191 36 E C 1.315 177.846 176.600 -0.116 0.000 0.982 36 E CA 0.425 56.804 56.400 -0.034 0.000 0.823 36 E CB 0.347 30.099 29.700 0.086 0.000 0.766 36 E HN 0.619 nan 8.360 nan 0.000 0.468 37 E N -0.306 119.790 120.200 -0.174 0.000 2.070 37 E HA -0.238 4.088 4.350 -0.040 0.000 0.197 37 E C 1.103 177.405 176.600 -0.498 0.000 1.004 37 E CA 1.601 57.804 56.400 -0.328 0.000 0.805 37 E CB -0.023 29.432 29.700 -0.408 0.000 0.744 37 E HN 0.454 nan 8.360 nan 0.000 0.451 38 H N -0.562 118.332 119.070 -0.294 0.000 2.586 38 H HA 0.142 4.674 4.556 -0.041 0.000 0.273 38 H C -0.425 174.490 175.328 -0.689 0.000 0.997 38 H CA 0.300 56.044 56.048 -0.506 0.000 1.177 38 H CB 0.730 30.092 29.762 -0.666 0.000 1.471 38 H HN 0.094 nan 8.280 nan 0.000 0.538 39 D N 1.809 121.972 120.400 -0.396 0.000 2.689 39 D HA -0.184 4.432 4.640 -0.040 0.000 0.237 39 D C -0.971 175.124 176.300 -0.343 0.000 1.148 39 D CA 0.734 54.561 54.000 -0.289 0.000 0.656 39 D CB -1.126 39.702 40.800 0.045 0.000 1.050 39 D HN 0.574 nan 8.370 nan 0.000 0.426 40 H N 0.063 118.851 119.070 -0.470 0.000 2.481 40 H HA 0.455 4.987 4.556 -0.041 0.000 0.333 40 H C -0.211 174.753 175.328 -0.606 0.000 1.066 40 H CA -0.159 55.724 56.048 -0.274 0.000 1.209 40 H CB 0.591 30.302 29.762 -0.084 0.000 1.445 40 H HN 0.036 nan 8.280 nan 0.000 0.488 41 Y N 1.203 121.580 120.300 0.129 0.000 2.329 41 Y HA 0.311 4.836 4.550 -0.042 0.000 0.328 41 Y C 0.235 176.164 175.900 0.047 0.000 0.992 41 Y CA -0.547 57.566 58.100 0.021 0.000 1.151 41 Y CB 1.951 40.253 38.460 -0.263 0.000 1.150 41 Y HN 0.496 nan 8.280 nan 0.000 0.450 42 Q N 4.265 124.209 119.800 0.239 0.000 2.397 42 Q HA 0.745 5.062 4.340 -0.040 0.000 0.275 42 Q C -1.387 174.722 176.000 0.182 0.000 1.090 42 Q CA -1.093 54.748 55.803 0.064 0.000 0.809 42 Q CB 2.597 31.206 28.738 -0.215 0.000 1.362 42 Q HN 0.841 nan 8.270 nan 0.000 0.431 43 I N 0.924 121.561 120.570 0.112 0.000 2.474 43 I HA 0.705 4.851 4.170 -0.040 0.000 0.294 43 I C -1.109 174.990 176.117 -0.031 0.000 1.005 43 I CA -1.013 60.314 61.300 0.046 0.000 1.113 43 I CB 1.782 39.830 38.000 0.081 0.000 1.289 43 I HN 0.653 nan 8.210 nan 0.000 0.436 44 I N 3.660 124.183 120.570 -0.077 0.000 2.686 44 I HA 0.439 4.585 4.170 -0.040 0.000 0.295 44 I C -0.580 175.444 176.117 -0.156 0.000 1.114 44 I CA -0.247 60.963 61.300 -0.150 0.000 1.038 44 I CB 2.350 40.233 38.000 -0.194 0.000 1.238 44 I HN 0.701 nan 8.210 nan 0.000 0.420 45 S N 5.407 120.989 115.700 -0.197 0.000 2.489 45 S HA 0.584 5.030 4.470 -0.040 0.000 0.277 45 S C -0.765 173.710 174.600 -0.208 0.000 1.230 45 S CA -0.480 57.621 58.200 -0.166 0.000 1.053 45 S CB 1.141 64.261 63.200 -0.134 0.000 0.955 45 S HN 0.374 nan 8.310 nan 0.000 0.488 46 V N 2.769 122.611 119.914 -0.120 0.000 2.569 46 V HA 0.885 4.981 4.120 -0.040 0.000 0.301 46 V C 0.505 176.549 176.094 -0.083 0.000 1.044 46 V CA -0.186 62.073 62.300 -0.069 0.000 0.874 46 V CB 1.134 32.964 31.823 0.012 0.000 1.002 46 V HN 1.072 nan 8.190 nan 0.000 0.424 47 G N 3.485 112.162 108.800 -0.205 0.000 2.452 47 G HA2 0.387 4.323 3.960 -0.040 0.000 0.224 47 G HA3 0.387 4.323 3.960 -0.040 0.000 0.224 47 G C -2.526 172.001 174.900 -0.622 0.000 1.208 47 G CA -0.441 44.534 45.100 -0.210 0.000 0.946 47 G HN 0.525 nan 8.290 nan 0.000 0.481 48 W N -0.159 121.163 121.300 0.036 0.000 3.217 48 W HA 0.659 5.295 4.660 -0.041 0.000 0.323 48 W C -0.704 175.875 176.519 0.099 0.000 1.216 48 W CA -0.624 56.742 57.345 0.035 0.000 1.194 48 W CB 2.277 31.755 29.460 0.030 0.000 1.397 48 W HN 0.496 nan 8.180 nan 0.000 0.537 49 N N 3.090 122.012 118.700 0.369 0.000 2.696 49 N HA 0.180 4.896 4.740 -0.040 0.000 0.246 49 N C 0.402 176.092 175.510 0.300 0.000 1.057 49 N CA 0.120 53.366 53.050 0.327 0.000 0.867 49 N CB 0.095 38.756 38.487 0.290 0.000 1.141 49 N HN 0.605 nan 8.380 nan 0.000 0.517 50 N N 1.705 120.551 118.700 0.244 0.000 1.629 50 N HA -0.299 4.417 4.740 -0.040 0.000 0.153 50 N C 0.392 176.020 175.510 0.196 0.000 0.652 50 N CA 1.938 55.085 53.050 0.162 0.000 1.156 50 N CB -0.597 37.956 38.487 0.111 0.000 1.324 50 N HN 0.517 nan 8.380 nan 0.000 0.449 51 Q N -0.428 119.491 119.800 0.198 0.000 2.398 51 Q HA 0.042 4.358 4.340 -0.040 0.000 0.204 51 Q C 0.125 176.406 176.000 0.468 0.000 0.932 51 Q CA 0.648 56.584 55.803 0.221 0.000 0.916 51 Q CB -0.417 28.400 28.738 0.132 0.000 1.024 51 Q HN 0.731 nan 8.270 nan 0.000 0.504 52 H N 1.535 120.793 119.070 0.313 0.000 2.819 52 H HA 0.228 4.758 4.556 -0.043 0.000 0.303 52 H C -0.296 175.155 175.328 0.205 0.000 1.058 52 H CA -0.533 55.647 56.048 0.220 0.000 1.471 52 H CB 0.354 30.173 29.762 0.094 0.000 1.480 52 H HN -0.253 nan 8.280 nan 0.000 0.517 53 R N 5.001 125.237 120.500 -0.440 0.000 2.370 53 R HA 0.205 4.521 4.340 -0.040 0.000 0.309 53 R C -1.001 174.723 176.300 -0.959 0.000 1.059 53 R CA -0.016 55.480 56.100 -1.007 0.000 0.981 53 R CB -0.568 29.284 30.300 -0.747 0.000 0.972 53 R HN 0.713 nan 8.270 nan 0.000 0.437 54 I N 5.880 126.010 120.570 -0.733 0.000 2.321 54 I HA 0.302 4.448 4.170 -0.040 0.000 0.291 54 I C -0.966 175.011 176.117 -0.234 0.000 0.998 54 I CA -0.674 60.400 61.300 -0.376 0.000 1.227 54 I CB 0.951 38.870 38.000 -0.135 0.000 1.368 54 I HN 0.613 nan 8.210 nan 0.000 0.466 55 Y N 5.265 125.416 120.300 -0.248 0.000 2.390 55 Y HA 0.675 5.205 4.550 -0.033 0.000 0.324 55 Y C -0.463 175.376 175.900 -0.102 0.000 1.151 55 Y CA -0.594 57.395 58.100 -0.184 0.000 1.053 55 Y CB 1.953 40.288 38.460 -0.209 0.000 1.277 55 Y HN 0.638 nan 8.280 nan 0.000 0.432 56 G N 5.184 113.493 108.800 -0.819 0.000 2.341 56 G HA2 0.295 4.231 3.960 -0.040 0.000 0.300 56 G HA3 0.295 4.231 3.960 -0.040 0.000 0.300 56 G C -3.542 171.143 174.900 -0.357 0.000 1.706 56 G CA -1.123 43.687 45.100 -0.484 0.000 0.916 56 G HN 0.339 nan 8.290 nan 0.000 0.716 57 P HA 0.307 nan 4.420 nan 0.000 0.268 57 P C 0.389 177.634 177.300 -0.093 0.000 1.204 57 P CA -0.051 62.967 63.100 -0.138 0.000 0.768 57 P CB 0.662 32.332 31.700 -0.050 0.000 0.842 61 L N 4.738 126.235 121.223 0.456 0.000 2.385 61 L HA 0.446 4.762 4.340 -0.040 0.000 0.273 61 L C -0.824 176.300 176.870 0.422 0.000 0.990 61 L CA -0.912 54.111 54.840 0.304 0.000 0.821 61 L CB 1.935 44.085 42.059 0.152 0.000 1.279 61 L HN 0.584 nan 8.230 nan 0.000 0.412 62 D N 3.050 123.643 120.400 0.322 0.000 2.252 62 D HA 0.575 5.191 4.640 -0.040 0.000 0.245 62 D C -0.329 176.160 176.300 0.315 0.000 1.009 62 D CA -0.208 53.997 54.000 0.342 0.000 0.870 62 D CB 2.914 43.838 40.800 0.206 0.000 1.251 62 D HN 0.268 nan 8.370 nan 0.000 0.460 63 I N 1.413 122.165 120.570 0.303 0.000 2.355 63 I HA 0.309 4.455 4.170 -0.040 0.000 0.288 63 I C -0.069 176.160 176.117 0.188 0.000 0.999 63 I CA -0.523 60.938 61.300 0.269 0.000 1.163 63 I CB 0.836 38.999 38.000 0.271 0.000 1.316 63 I HN -0.067 nan 8.210 nan 0.000 0.454 64 K N 4.998 125.521 120.400 0.205 0.000 2.541 64 K HA 0.381 4.677 4.320 -0.040 0.000 0.250 64 K C -0.517 176.212 176.600 0.214 0.000 0.950 64 K CA -0.837 55.499 56.287 0.082 0.000 0.805 64 K CB 1.595 33.929 32.500 -0.276 0.000 1.166 64 K HN 0.553 nan 8.250 nan 0.000 0.430 65 N N 3.311 122.096 118.700 0.143 0.000 2.705 65 N HA -0.256 4.461 4.740 -0.040 0.000 0.255 65 N C -0.882 174.737 175.510 0.181 0.000 1.008 65 N CA 0.457 53.595 53.050 0.147 0.000 0.742 65 N CB -0.965 37.614 38.487 0.153 0.000 0.906 65 N HN 0.829 nan 8.380 nan 0.000 0.541 66 N N -2.099 116.711 118.700 0.184 0.000 2.741 66 N HA -0.183 4.533 4.740 -0.040 0.000 0.250 66 N C -0.877 174.835 175.510 0.337 0.000 1.115 66 N CA 1.438 54.613 53.050 0.209 0.000 0.724 66 N CB -0.565 37.990 38.487 0.114 0.000 1.090 66 N HN 0.634 nan 8.380 nan 0.000 0.558 67 K N 0.188 120.789 120.400 0.335 0.000 2.477 67 K HA 0.576 4.872 4.320 -0.040 0.000 0.255 67 K C -0.184 176.572 176.600 0.260 0.000 0.952 67 K CA -0.629 55.812 56.287 0.255 0.000 0.826 67 K CB 1.933 34.534 32.500 0.169 0.000 1.331 67 K HN -0.032 nan 8.250 nan 0.000 0.437 68 I N 1.998 122.579 120.570 0.018 0.000 2.297 68 I HA 0.196 4.342 4.170 -0.040 0.000 0.291 68 I C -0.897 175.227 176.117 0.011 0.000 1.033 68 I CA -0.441 60.866 61.300 0.011 0.000 1.253 68 I CB 0.390 38.264 38.000 -0.209 0.000 1.396 68 I HN 0.328 nan 8.210 nan 0.000 0.476 69 W N 7.424 128.683 121.300 -0.069 0.000 2.316 69 W HA 0.450 5.084 4.660 -0.042 0.000 0.308 69 W C -0.080 176.374 176.519 -0.109 0.000 1.106 69 W CA -0.470 56.816 57.345 -0.098 0.000 1.262 69 W CB 0.597 30.019 29.460 -0.063 0.000 1.233 69 W HN 0.266 nan 8.180 nan 0.000 0.447 70 I N 5.039 125.594 120.570 -0.025 0.000 2.347 70 I HA -0.009 4.137 4.170 -0.040 0.000 0.294 70 I C 1.165 177.331 176.117 0.080 0.000 1.090 70 I CA -0.142 61.154 61.300 -0.007 0.000 1.314 70 I CB 0.849 38.785 38.000 -0.108 0.000 1.423 70 I HN 0.446 nan 8.210 nan 0.000 0.503 71 Q N 3.703 123.541 119.800 0.064 0.000 2.339 71 Q HA 0.063 4.379 4.340 -0.040 0.000 0.205 71 Q C 0.312 176.401 176.000 0.148 0.000 0.925 71 Q CA 0.626 56.440 55.803 0.018 0.000 0.898 71 Q CB 0.418 28.903 28.738 -0.422 0.000 1.013 71 Q HN 0.654 nan 8.270 nan 0.000 0.504 72 Q N 0.268 120.144 119.800 0.126 0.000 2.352 72 Q HA 0.402 4.718 4.340 -0.040 0.000 0.270 72 Q C -2.076 173.899 176.000 -0.042 0.000 1.006 72 Q CA -0.375 55.421 55.803 -0.012 0.000 0.880 72 Q CB 1.395 30.139 28.738 0.010 0.000 1.392 72 Q HN -0.020 nan 8.270 nan 0.000 0.401 73 N N 1.023 119.596 118.700 -0.210 0.000 2.599 73 N HA 0.237 4.953 4.740 -0.040 0.000 0.283 73 N C -0.957 174.435 175.510 -0.196 0.000 1.160 73 N CA 0.182 53.138 53.050 -0.156 0.000 0.869 73 N CB 1.474 39.904 38.487 -0.095 0.000 1.448 73 N HN 0.650 nan 8.380 nan 0.000 0.535 74 T N -0.822 113.653 114.554 -0.132 0.000 3.235 74 T HA 0.174 4.500 4.350 -0.040 0.000 0.251 74 T C 0.751 175.412 174.700 -0.065 0.000 1.060 74 T CA 0.216 62.254 62.100 -0.104 0.000 0.949 74 T CB -0.529 68.294 68.868 -0.075 0.000 1.020 74 T HN 0.493 nan 8.240 nan 0.000 0.564 75 T N -2.723 111.789 114.554 -0.069 0.000 2.919 75 T HA 0.458 4.784 4.350 -0.040 0.000 0.282 75 T C 0.594 175.280 174.700 -0.024 0.000 1.020 75 T CA -0.431 61.647 62.100 -0.037 0.000 0.994 75 T CB 1.847 70.686 68.868 -0.049 0.000 1.180 75 T HN -0.087 nan 8.240 nan 0.000 0.566 76 E N -0.730 119.473 120.200 0.005 0.000 2.478 76 E HA 0.417 4.743 4.350 -0.040 0.000 0.194 76 E C 0.993 177.609 176.600 0.026 0.000 1.045 76 E CA 0.273 56.684 56.400 0.018 0.000 0.868 76 E CB -0.627 29.091 29.700 0.030 0.000 0.885 76 E HN 0.917 nan 8.360 nan 0.000 0.505 77 A N 0.917 123.750 122.820 0.022 0.000 2.445 77 A HA 0.225 4.521 4.320 -0.040 0.000 0.242 77 A C 0.227 177.821 177.584 0.016 0.000 1.075 77 A CA -0.076 51.984 52.037 0.039 0.000 0.777 77 A CB 0.280 19.306 19.000 0.044 0.000 1.013 77 A HN 0.249 nan 8.150 nan 0.000 0.493 78 D N 2.213 122.633 120.400 0.034 0.000 2.456 78 D HA 0.341 4.957 4.640 -0.040 0.000 0.219 78 D C 0.915 177.218 176.300 0.005 0.000 1.126 78 D CA -0.074 53.942 54.000 0.026 0.000 0.890 78 D CB 0.564 41.393 40.800 0.048 0.000 1.025 78 D HN 0.457 nan 8.370 nan 0.000 0.511 79 I N 2.317 122.866 120.570 -0.035 0.000 2.353 79 I HA -0.195 3.951 4.170 -0.040 0.000 0.248 79 I C 2.482 178.546 176.117 -0.089 0.000 1.119 79 I CA 0.517 61.782 61.300 -0.059 0.000 1.417 79 I CB 0.027 37.975 38.000 -0.086 0.000 1.078 79 I HN 0.363 nan 8.210 nan 0.000 0.421 80 A N 1.582 124.307 122.820 -0.159 0.000 1.859 80 A HA -0.219 4.077 4.320 -0.040 0.000 0.217 80 A C 2.280 179.848 177.584 -0.027 0.000 1.198 80 A CA 1.761 53.661 52.037 -0.229 0.000 0.629 80 A CB -1.103 17.602 19.000 -0.492 0.000 0.830 80 A HN 0.399 nan 8.150 nan 0.000 0.446 81 L N -1.038 120.210 121.223 0.042 0.000 2.131 81 L HA -0.200 4.116 4.340 -0.040 0.000 0.210 81 L C 2.524 179.418 176.870 0.040 0.000 1.092 81 L CA 1.628 56.511 54.840 0.071 0.000 0.759 81 L CB -0.703 41.401 42.059 0.076 0.000 0.903 81 L HN 0.496 nan 8.230 nan 0.000 0.435 82 E N 0.043 120.258 120.200 0.026 0.000 2.152 82 E HA -0.033 4.293 4.350 -0.040 0.000 0.192 82 E C 1.031 177.636 176.600 0.009 0.000 0.983 82 E CA 0.178 56.597 56.400 0.032 0.000 0.818 82 E CB 0.139 29.878 29.700 0.065 0.000 0.758 82 E HN 0.372 nan 8.360 nan 0.000 0.467 88 I N 1.316 121.912 120.570 0.044 0.000 2.353 88 I HA 0.284 4.431 4.170 -0.040 0.000 0.293 88 I C -0.087 176.053 176.117 0.039 0.000 0.992 88 I CA -0.668 60.656 61.300 0.040 0.000 1.268 88 I CB 1.599 39.530 38.000 -0.115 0.000 1.387 88 I HN 0.016 nan 8.210 nan 0.000 0.478 89 D N 5.276 125.722 120.400 0.076 0.000 2.414 89 D HA -0.023 4.593 4.640 -0.040 0.000 0.242 89 D C 1.344 177.681 176.300 0.061 0.000 1.129 89 D CA -0.171 53.868 54.000 0.064 0.000 0.885 89 D CB 0.983 41.829 40.800 0.076 0.000 1.198 89 D HN 0.479 nan 8.370 nan 0.000 0.437 90 K N 2.830 123.270 120.400 0.068 0.000 2.211 90 K HA -0.201 4.095 4.320 -0.040 0.000 0.204 90 K C 0.684 177.366 176.600 0.138 0.000 1.047 90 K CA 1.271 57.640 56.287 0.136 0.000 0.935 90 K CB 0.098 32.588 32.500 -0.017 0.000 0.728 90 K HN 0.465 nan 8.250 nan 0.000 0.452 91 Q N 0.850 120.682 119.800 0.054 0.000 2.403 91 Q HA 0.029 4.345 4.340 -0.040 0.000 0.203 91 Q C 0.018 176.038 176.000 0.032 0.000 0.932 91 Q CA 0.554 56.378 55.803 0.034 0.000 0.945 91 Q CB 0.500 29.244 28.738 0.011 0.000 1.045 91 Q HN 0.388 nan 8.270 nan 0.000 0.511 92 D N -0.184 120.239 120.400 0.038 0.000 2.424 92 D HA 0.223 4.839 4.640 -0.040 0.000 0.220 92 D C -0.122 176.117 176.300 -0.102 0.000 1.150 92 D CA 0.076 54.089 54.000 0.021 0.000 0.831 92 D CB 0.804 41.682 40.800 0.131 0.000 0.981 92 D HN 0.174 nan 8.370 nan 0.000 0.500 93 I N 0.910 121.415 120.570 -0.109 0.000 2.436 93 I HA 0.244 4.391 4.170 -0.040 0.000 0.289 93 I C -0.550 175.364 176.117 -0.338 0.000 1.010 93 I CA -0.850 60.303 61.300 -0.245 0.000 1.098 93 I CB 2.503 40.347 38.000 -0.261 0.000 1.266 93 I HN -0.392 nan 8.210 nan 0.000 0.434 94 V N 6.668 126.250 119.914 -0.554 0.000 2.495 94 V HA 0.379 4.475 4.120 -0.040 0.000 0.298 94 V C 0.111 175.794 176.094 -0.684 0.000 1.031 94 V CA -0.713 61.141 62.300 -0.743 0.000 0.871 94 V CB 2.068 32.985 31.823 -1.509 0.000 0.988 94 V HN 0.400 nan 8.190 nan 0.000 0.432 95 I N 4.463 124.645 120.570 -0.646 0.000 2.278 95 I HA 0.189 4.335 4.170 -0.040 0.000 0.296 95 I C 1.609 177.330 176.117 -0.660 0.000 1.121 95 I CA 0.335 61.147 61.300 -0.813 0.000 1.267 95 I CB 0.209 37.560 38.000 -1.081 0.000 1.447 95 I HN 0.792 nan 8.210 nan 0.000 0.509 96 G N 5.944 114.481 108.800 -0.439 0.000 2.471 96 G HA2 -0.215 3.721 3.960 -0.040 0.000 0.219 96 G HA3 -0.215 3.721 3.960 -0.040 0.000 0.219 96 G C 0.995 175.900 174.900 0.007 0.000 1.125 96 G CA 0.257 45.332 45.100 -0.042 0.000 0.775 96 G HN 0.647 nan 8.290 nan 0.000 0.548 97 F N -0.647 119.292 119.950 -0.018 0.000 2.693 97 F HA 0.477 4.981 4.527 -0.037 0.000 0.303 97 F C 0.618 176.531 175.800 0.188 0.000 1.097 97 F CA -1.549 56.480 58.000 0.047 0.000 1.330 97 F CB -0.714 38.295 39.000 0.016 0.000 1.067 97 F HN 0.076 nan 8.300 nan 0.000 0.565 98 H N 1.042 119.995 119.070 -0.194 0.000 2.463 98 H HA 0.326 4.858 4.556 -0.040 0.000 0.332 98 H C 0.491 175.797 175.328 -0.038 0.000 1.127 98 H CA -0.688 55.305 56.048 -0.092 0.000 1.238 98 H CB 1.553 31.212 29.762 -0.173 0.000 1.478 98 H HN 0.188 nan 8.280 nan 0.000 0.499 99 T N 0.535 115.147 114.554 0.098 0.000 2.855 99 T HA -0.017 4.309 4.350 -0.040 0.000 0.314 99 T C -1.704 173.024 174.700 0.047 0.000 1.077 99 T CA -1.450 60.688 62.100 0.063 0.000 1.095 99 T CB 0.847 69.737 68.868 0.035 0.000 0.987 99 T HN 0.361 nan 8.240 nan 0.000 0.546 100 P HA -0.077 nan 4.420 nan 0.000 0.217 100 P C 0.608 177.917 177.300 0.014 0.000 1.151 100 P CA 1.189 64.306 63.100 0.029 0.000 0.849 100 P CB 0.077 31.802 31.700 0.043 0.000 0.787 104 Q N 1.194 120.993 119.800 -0.001 0.000 2.364 104 Q HA 0.013 4.329 4.340 -0.040 0.000 0.209 104 Q C 1.349 177.341 176.000 -0.014 0.000 0.977 104 Q CA 1.248 57.044 55.803 -0.011 0.000 0.885 104 Q CB 0.211 28.943 28.738 -0.010 0.000 0.941 104 Q HN 0.361 nan 8.270 nan 0.000 0.464 105 L N -1.157 120.062 121.223 -0.007 0.000 2.537 105 L HA 0.115 4.431 4.340 -0.040 0.000 0.224 105 L C 1.889 178.759 176.870 0.001 0.000 1.065 105 L CA 0.554 55.386 54.840 -0.012 0.000 0.860 105 L CB 0.238 42.285 42.059 -0.020 0.000 1.086 105 L HN 0.109 nan 8.230 nan 0.000 0.482 106 S N -0.532 115.198 115.700 0.049 0.000 2.634 106 S HA 0.270 4.716 4.470 -0.040 0.000 0.221 106 S C 1.389 176.031 174.600 0.070 0.000 0.952 106 S CA 0.384 58.651 58.200 0.112 0.000 0.930 106 S CB 0.425 63.801 63.200 0.294 0.000 0.780 106 S HN 0.511 nan 8.310 nan 0.000 0.498 107 G N -0.197 108.564 108.800 -0.065 0.000 2.176 107 G HA2 -0.188 3.748 3.960 -0.040 0.000 0.232 107 G HA3 -0.188 3.748 3.960 -0.040 0.000 0.232 107 G C -0.109 174.440 174.900 -0.584 0.000 0.986 107 G CA 0.057 44.962 45.100 -0.325 0.000 0.643 107 G HN 0.499 nan 8.290 nan 0.000 0.522 108 F N 0.431 120.325 119.950 -0.094 0.000 2.790 108 F HA 0.831 5.335 4.527 -0.038 0.000 0.386 108 F C 0.868 176.582 175.800 -0.142 0.000 1.206 108 F CA -0.559 57.362 58.000 -0.131 0.000 1.109 108 F CB 0.787 39.675 39.000 -0.185 0.000 1.469 108 F HN 0.234 nan 8.300 nan 0.000 0.513 109 A N 0.366 123.216 122.820 0.050 0.000 2.440 109 A HA 0.410 4.706 4.320 -0.040 0.000 0.251 109 A C 0.700 178.200 177.584 -0.140 0.000 1.089 109 A CA -0.357 51.641 52.037 -0.065 0.000 0.779 109 A CB 0.276 19.218 19.000 -0.096 0.000 1.022 109 A HN 0.614 nan 8.150 nan 0.000 0.492 110 V N 1.756 121.609 119.914 -0.101 0.000 2.548 110 V HA -0.022 4.074 4.120 -0.040 0.000 0.249 110 V C 0.984 176.988 176.094 -0.149 0.000 1.055 110 V CA 2.298 64.537 62.300 -0.103 0.000 1.065 110 V CB -1.274 30.526 31.823 -0.037 0.000 0.681 110 V HN 1.057 nan 8.190 nan 0.000 0.462 111 E N 0.000 120.131 120.200 -0.115 0.000 2.725 111 E HA 0.000 4.326 4.350 -0.040 0.000 0.291 111 E CA 0.000 56.378 56.400 -0.036 0.000 0.976 111 E CB 0.000 29.802 29.700 0.170 0.000 0.812 111 E HN 0.000 nan 8.360 nan 0.000 0.440