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 3cpw_1_R DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.626 174.600 0.044 0.000 1.055 1 S CA 0.000 58.200 58.200 0.001 0.000 1.107 1 S CB 0.000 63.144 63.200 -0.093 0.000 0.593 2 W N 3.501 124.801 121.300 0.000 0.000 2.261 2 W HA 0.584 5.244 4.660 0.000 0.000 0.323 2 W C -0.790 175.727 176.519 -0.002 0.000 1.243 2 W CA -0.446 56.900 57.345 0.001 0.000 1.210 2 W CB 0.003 29.464 29.460 0.003 0.000 1.149 2 W HN 0.498 nan 8.180 nan 0.000 0.562 3 D N 1.803 122.333 120.400 0.216 0.000 2.225 3 D HA 0.148 4.788 4.640 0.000 0.000 0.249 3 D C 1.201 177.650 176.300 0.249 0.000 1.052 3 D CA -0.519 53.537 54.000 0.093 0.000 0.909 3 D CB 2.841 43.683 40.800 0.071 0.000 1.186 3 D HN 0.107 nan 8.370 nan 0.000 0.431 4 V N 1.460 121.445 119.914 0.118 0.000 2.244 4 V HA -0.115 4.005 4.120 0.000 0.000 0.244 4 V C 1.261 177.431 176.094 0.127 0.000 1.042 4 V CA 1.031 63.445 62.300 0.190 0.000 1.006 4 V CB -0.175 31.684 31.823 0.061 0.000 0.641 4 V HN 0.479 nan 8.190 nan 0.000 0.446 5 I N 0.433 121.030 120.570 0.045 0.000 2.371 5 I HA 0.140 4.310 4.170 0.000 0.000 0.290 5 I C 1.083 177.251 176.117 0.084 0.000 1.028 5 I CA 0.150 61.463 61.300 0.021 0.000 1.345 5 I CB 1.150 39.110 38.000 -0.067 0.000 1.407 5 I HN 0.141 nan 8.210 nan 0.000 0.501 6 K N 4.115 124.569 120.400 0.091 0.000 2.121 6 K HA 0.123 4.443 4.320 0.000 0.000 0.203 6 K C -0.327 176.411 176.600 0.231 0.000 1.041 6 K CA 0.584 56.949 56.287 0.130 0.000 0.969 6 K CB 0.262 32.815 32.500 0.088 0.000 0.799 6 K HN 0.811 nan 8.250 nan 0.000 0.456 7 H N -2.815 116.380 119.070 0.208 0.000 3.005 7 H HA 0.286 4.842 4.556 0.000 0.000 0.311 7 H C -3.302 172.195 175.328 0.282 0.000 1.366 7 H CA -1.971 54.210 56.048 0.221 0.000 1.210 7 H CB 0.547 30.389 29.762 0.134 0.000 1.894 7 H HN -0.244 nan 8.280 nan 0.000 0.520 8 P HA 0.081 nan 4.420 nan 0.000 0.271 8 P C -0.680 176.717 177.300 0.160 0.000 1.216 8 P CA 0.025 63.192 63.100 0.111 0.000 0.771 8 P CB 0.304 32.032 31.700 0.047 0.000 0.864 9 H N 3.549 122.555 119.070 -0.107 0.000 2.787 9 H HA 0.270 4.826 4.556 0.000 0.000 0.275 9 H C -0.940 174.343 175.328 -0.074 0.000 1.183 9 H CA -0.460 55.571 56.048 -0.030 0.000 1.290 9 H CB 0.410 30.130 29.762 -0.072 0.000 1.438 9 H HN 0.112 nan 8.280 nan 0.000 0.487 10 V N 6.717 126.499 119.914 -0.220 0.000 2.318 10 V HA 0.424 4.544 4.120 0.000 0.000 0.271 10 V C -0.403 175.555 176.094 -0.226 0.000 1.030 10 V CA 0.193 62.385 62.300 -0.180 0.000 0.844 10 V CB 0.848 32.603 31.823 -0.113 0.000 1.015 10 V HN 0.937 nan 8.190 nan 0.000 0.460 11 T N 1.593 116.049 114.554 -0.163 0.000 2.787 11 T HA 0.519 4.869 4.350 0.000 0.000 0.297 11 T C 0.609 175.266 174.700 -0.072 0.000 1.221 11 T CA -0.106 61.923 62.100 -0.119 0.000 1.006 11 T CB 1.682 70.494 68.868 -0.093 0.000 1.328 11 T HN 0.453 nan 8.240 nan 0.000 0.509 12 E N 0.832 120.999 120.200 -0.055 0.000 2.049 12 E HA -0.126 4.224 4.350 0.000 0.000 0.198 12 E C 1.923 178.486 176.600 -0.061 0.000 1.007 12 E CA 1.560 57.926 56.400 -0.057 0.000 0.809 12 E CB -0.175 29.502 29.700 -0.038 0.000 0.749 12 E HN 0.725 nan 8.360 nan 0.000 0.450 13 K N 0.444 120.826 120.400 -0.029 0.000 2.147 13 K HA -0.062 4.258 4.320 0.000 0.000 0.205 13 K C 2.075 178.651 176.600 -0.040 0.000 1.049 13 K CA 1.101 57.373 56.287 -0.025 0.000 0.936 13 K CB -0.129 32.376 32.500 0.007 0.000 0.722 13 K HN 0.180 nan 8.250 nan 0.000 0.446 14 A N 0.795 123.601 122.820 -0.024 0.000 1.969 14 A HA -0.116 4.204 4.320 0.000 0.000 0.218 14 A C 2.017 179.540 177.584 -0.103 0.000 1.169 14 A CA 1.122 53.136 52.037 -0.039 0.000 0.635 14 A CB -0.286 18.714 19.000 -0.000 0.000 0.810 14 A HN 0.249 nan 8.150 nan 0.000 0.445 15 M N 0.317 119.843 119.600 -0.124 0.000 2.156 15 M HA -0.072 4.408 4.480 0.000 0.000 0.264 15 M C 1.591 177.730 176.300 -0.268 0.000 1.067 15 M CA 1.055 56.252 55.300 -0.170 0.000 1.131 15 M CB -1.613 30.894 32.600 -0.157 0.000 1.368 15 M HN 0.395 nan 8.290 nan 0.000 0.416 16 N N 1.048 119.570 118.700 -0.295 0.000 2.120 16 N HA -0.153 4.587 4.740 0.000 0.000 0.188 16 N C 1.238 176.551 175.510 -0.328 0.000 1.024 16 N CA 1.380 54.134 53.050 -0.492 0.000 0.852 16 N CB -0.486 37.833 38.487 -0.281 0.000 1.003 16 N HN 0.311 nan 8.380 nan 0.000 0.424 17 D N 0.542 120.853 120.400 -0.149 0.000 2.218 17 D HA -0.102 4.538 4.640 0.000 0.000 0.204 17 D C 1.903 178.160 176.300 -0.072 0.000 0.976 17 D CA 0.504 54.465 54.000 -0.065 0.000 0.853 17 D CB -0.081 40.690 40.800 -0.048 0.000 0.939 17 D HN 0.293 nan 8.370 nan 0.000 0.481 18 M N -0.071 119.455 119.600 -0.124 0.000 2.248 18 M HA -0.094 4.386 4.480 0.000 0.000 0.265 18 M C 0.781 177.028 176.300 -0.090 0.000 1.079 18 M CA 1.343 56.581 55.300 -0.103 0.000 1.150 18 M CB 0.338 32.865 32.600 -0.122 0.000 1.366 18 M HN -0.218 nan 8.290 nan 0.000 0.433 19 D N -0.188 120.098 120.400 -0.189 0.000 2.194 19 D HA -0.032 4.608 4.640 0.000 0.000 0.204 19 D C 1.653 178.043 176.300 0.149 0.000 0.964 19 D CA 1.366 55.282 54.000 -0.140 0.000 0.846 19 D CB -0.060 40.506 40.800 -0.389 0.000 0.962 19 D HN 0.480 nan 8.370 nan 0.000 0.490 20 F N -0.060 119.884 119.950 -0.010 0.000 2.678 20 F HA 0.194 4.721 4.527 0.000 0.000 0.291 20 F C 1.852 177.648 175.800 -0.007 0.000 1.123 20 F CA -0.038 57.957 58.000 -0.007 0.000 1.395 20 F CB 0.591 39.587 39.000 -0.007 0.000 1.121 20 F HN -0.228 nan 8.300 nan 0.000 0.592 21 Q N -0.205 119.691 119.800 0.160 0.000 2.149 21 Q HA 0.088 4.428 4.340 0.000 0.000 0.221 21 Q C -0.299 175.731 176.000 0.050 0.000 0.807 21 Q CA -0.161 55.696 55.803 0.090 0.000 1.000 21 Q CB 0.604 29.385 28.738 0.072 0.000 1.157 21 Q HN 0.162 nan 8.270 nan 0.000 0.487 22 N N 1.743 120.467 118.700 0.040 0.000 2.740 22 N HA -0.168 4.572 4.740 0.000 0.000 0.248 22 N C -1.489 174.024 175.510 0.005 0.000 1.062 22 N CA 0.882 53.944 53.050 0.020 0.000 0.704 22 N CB -0.548 37.955 38.487 0.027 0.000 0.968 22 N HN 0.184 nan 8.380 nan 0.000 0.547 23 K N 0.128 120.522 120.400 -0.010 0.000 2.259 23 K HA 0.606 4.926 4.320 0.000 0.000 0.249 23 K C -0.272 176.291 176.600 -0.062 0.000 0.942 23 K CA -0.738 55.538 56.287 -0.019 0.000 0.816 23 K CB 1.578 34.071 32.500 -0.013 0.000 1.155 23 K HN 0.055 nan 8.250 nan 0.000 0.428 24 L N 2.053 123.235 121.223 -0.069 0.000 2.334 24 L HA 0.423 4.763 4.340 0.000 0.000 0.273 24 L C -0.449 176.260 176.870 -0.269 0.000 1.013 24 L CA -0.865 53.850 54.840 -0.210 0.000 0.816 24 L CB 1.935 43.870 42.059 -0.206 0.000 1.278 24 L HN 0.472 nan 8.230 nan 0.000 0.431 25 Q N 1.799 121.317 119.800 -0.471 0.000 2.337 25 Q HA 0.637 4.977 4.340 0.000 0.000 0.266 25 Q C -1.661 173.973 176.000 -0.610 0.000 1.023 25 Q CA -0.471 55.127 55.803 -0.340 0.000 0.829 25 Q CB 2.549 31.205 28.738 -0.136 0.000 1.306 25 Q HN 0.332 nan 8.270 nan 0.000 0.449 26 F N 0.116 120.049 119.950 -0.028 0.000 2.603 26 F HA 0.669 5.196 4.527 0.000 0.000 0.317 26 F C -0.255 175.484 175.800 -0.102 0.000 1.066 26 F CA -1.141 56.834 58.000 -0.042 0.000 0.941 26 F CB 1.570 40.547 39.000 -0.038 0.000 1.291 26 F HN 0.488 nan 8.300 nan 0.000 0.472 27 A N 1.893 124.710 122.820 -0.005 0.000 2.252 27 A HA 0.742 5.062 4.320 0.000 0.000 0.309 27 A C -0.619 176.928 177.584 -0.061 0.000 1.285 27 A CA -0.491 51.456 52.037 -0.150 0.000 0.900 27 A CB 0.234 18.917 19.000 -0.529 0.000 1.157 27 A HN 0.856 nan 8.150 nan 0.000 0.536 28 V N -0.033 119.875 119.914 -0.010 0.000 3.158 28 V HA 0.564 4.684 4.120 0.000 0.000 0.315 28 V C -0.150 175.948 176.094 0.007 0.000 1.148 28 V CA -1.120 61.194 62.300 0.023 0.000 1.042 28 V CB 1.690 33.539 31.823 0.044 0.000 1.101 28 V HN 0.744 nan 8.190 nan 0.000 0.448 29 D N 2.084 122.508 120.400 0.039 0.000 2.371 29 D HA 0.026 4.666 4.640 0.000 0.000 0.256 29 D C 0.899 177.101 176.300 -0.162 0.000 1.193 29 D CA 0.366 54.322 54.000 -0.073 0.000 0.881 29 D CB 1.229 42.001 40.800 -0.047 0.000 1.143 29 D HN 0.882 nan 8.370 nan 0.000 0.473 30 D N 3.427 123.714 120.400 -0.188 0.000 2.411 30 D HA -0.194 4.446 4.640 0.000 0.000 0.226 30 D C 0.780 176.952 176.300 -0.212 0.000 0.988 30 D CA 0.469 54.372 54.000 -0.162 0.000 0.938 30 D CB 0.081 40.801 40.800 -0.133 0.000 0.883 30 D HN 0.450 nan 8.370 nan 0.000 0.525 31 R N 0.068 120.329 120.500 -0.398 0.000 2.334 31 R HA 0.312 4.652 4.340 0.000 0.000 0.212 31 R C 0.863 177.134 176.300 -0.049 0.000 0.897 31 R CA -0.004 55.877 56.100 -0.365 0.000 1.056 31 R CB 0.578 30.404 30.300 -0.791 0.000 1.046 31 R HN 0.063 nan 8.270 nan 0.000 0.513 32 A N 1.941 124.786 122.820 0.041 0.000 2.401 32 A HA 0.325 4.645 4.320 0.000 0.000 0.259 32 A C 0.532 178.187 177.584 0.119 0.000 1.103 32 A CA -0.384 51.807 52.037 0.256 0.000 0.789 32 A CB 0.504 19.673 19.000 0.282 0.000 1.035 32 A HN 0.289 nan 8.150 nan 0.000 0.491 33 S N 2.148 117.918 115.700 0.115 0.000 2.681 33 S HA 0.334 4.804 4.470 0.000 0.000 0.270 33 S C 0.845 175.473 174.600 0.047 0.000 1.209 33 S CA -0.384 57.854 58.200 0.064 0.000 0.988 33 S CB 0.869 64.103 63.200 0.057 0.000 1.006 33 S HN 0.649 nan 8.310 nan 0.000 0.558 34 K N 0.477 120.896 120.400 0.031 0.000 2.057 34 K HA -0.053 4.267 4.320 0.000 0.000 0.207 34 K C 2.268 178.881 176.600 0.021 0.000 1.049 34 K CA 1.387 57.688 56.287 0.024 0.000 0.931 34 K CB -0.998 31.513 32.500 0.018 0.000 0.714 34 K HN 0.795 nan 8.250 nan 0.000 0.440 35 G N 1.651 110.464 108.800 0.021 0.000 2.446 35 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 35 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 35 G C 1.168 176.075 174.900 0.012 0.000 1.168 35 G CA 0.809 45.918 45.100 0.015 0.000 0.771 35 G HN 0.347 nan 8.290 nan 0.000 0.551 36 E N -0.064 120.150 120.200 0.024 0.000 2.150 36 E HA -0.051 4.299 4.350 0.000 0.000 0.193 36 E C 2.643 179.248 176.600 0.009 0.000 0.985 36 E CA 0.711 57.121 56.400 0.018 0.000 0.814 36 E CB -0.033 29.699 29.700 0.054 0.000 0.752 36 E HN 0.343 nan 8.360 nan 0.000 0.466 37 V N 1.236 121.160 119.914 0.016 0.000 2.453 37 V HA -0.191 3.929 4.120 0.000 0.000 0.247 37 V C 2.277 178.351 176.094 -0.035 0.000 1.048 37 V CA 1.612 63.906 62.300 -0.010 0.000 1.049 37 V CB -0.519 31.308 31.823 0.005 0.000 0.672 37 V HN 0.294 nan 8.190 nan 0.000 0.457 38 A N 0.260 123.072 122.820 -0.012 0.000 1.858 38 A HA -0.235 4.085 4.320 0.000 0.000 0.216 38 A C 2.020 179.595 177.584 -0.014 0.000 1.190 38 A CA 2.014 54.045 52.037 -0.010 0.000 0.617 38 A CB -0.682 18.320 19.000 0.003 0.000 0.827 38 A HN 0.521 nan 8.150 nan 0.000 0.443 39 D N 0.247 120.639 120.400 -0.014 0.000 2.092 39 D HA -0.122 4.518 4.640 0.000 0.000 0.193 39 D C 2.287 178.573 176.300 -0.023 0.000 0.994 39 D CA 1.733 55.723 54.000 -0.016 0.000 0.828 39 D CB -0.708 40.079 40.800 -0.021 0.000 0.963 39 D HN 0.411 nan 8.370 nan 0.000 0.450 40 A N 0.905 123.702 122.820 -0.038 0.000 1.892 40 A HA -0.203 4.117 4.320 0.000 0.000 0.218 40 A C 2.619 180.182 177.584 -0.035 0.000 1.188 40 A CA 1.845 53.852 52.037 -0.049 0.000 0.631 40 A CB -0.943 18.020 19.000 -0.062 0.000 0.822 40 A HN 0.170 nan 8.150 nan 0.000 0.447 41 V N 0.113 119.993 119.914 -0.057 0.000 2.343 41 V HA -0.274 3.846 4.120 0.000 0.000 0.247 41 V C 2.419 178.583 176.094 0.117 0.000 1.051 41 V CA 2.304 64.591 62.300 -0.021 0.000 1.036 41 V CB -0.885 30.845 31.823 -0.155 0.000 0.654 41 V HN 0.659 nan 8.190 nan 0.000 0.451 42 E N -0.062 120.169 120.200 0.052 0.000 2.110 42 E HA -0.234 4.116 4.350 0.000 0.000 0.193 42 E C 2.108 178.742 176.600 0.057 0.000 0.988 42 E CA 1.370 57.807 56.400 0.062 0.000 0.804 42 E CB -0.153 29.565 29.700 0.029 0.000 0.745 42 E HN 0.693 nan 8.360 nan 0.000 0.458 43 E N 0.255 120.469 120.200 0.023 0.000 2.358 43 E HA -0.101 4.249 4.350 0.000 0.000 0.195 43 E C 1.936 178.512 176.600 -0.039 0.000 1.010 43 E CA 0.372 56.766 56.400 -0.009 0.000 0.856 43 E CB 0.215 29.898 29.700 -0.028 0.000 0.795 43 E HN 0.140 nan 8.360 nan 0.000 0.504 44 Q N -0.968 118.809 119.800 -0.038 0.000 2.373 44 Q HA 0.021 4.361 4.340 0.000 0.000 0.210 44 Q C 0.644 176.393 176.000 -0.419 0.000 0.913 44 Q CA 0.874 56.530 55.803 -0.245 0.000 0.911 44 Q CB 0.518 29.049 28.738 -0.345 0.000 1.040 44 Q HN 0.421 nan 8.270 nan 0.000 0.521 45 Y N -0.153 120.143 120.300 -0.006 0.000 2.527 45 Y HA 0.204 4.754 4.550 0.000 0.000 0.247 45 Y C -0.155 175.755 175.900 0.017 0.000 1.138 45 Y CA -0.895 57.217 58.100 0.021 0.000 1.228 45 Y CB 0.762 39.252 38.460 0.051 0.000 1.252 45 Y HN -0.019 nan 8.280 nan 0.000 0.531 46 D N 1.924 122.399 120.400 0.126 0.000 3.082 46 D HA -0.128 4.512 4.640 0.000 0.000 0.234 46 D C -0.772 175.581 176.300 0.090 0.000 1.159 46 D CA 1.065 55.112 54.000 0.078 0.000 0.875 46 D CB -0.666 40.164 40.800 0.049 0.000 0.946 46 D HN 0.262 nan 8.370 nan 0.000 0.411 47 V N -1.192 118.776 119.914 0.090 0.000 3.202 47 V HA 0.788 4.908 4.120 0.000 0.000 0.306 47 V C 0.049 176.172 176.094 0.049 0.000 1.283 47 V CA -0.671 61.671 62.300 0.070 0.000 1.065 47 V CB 2.277 34.147 31.823 0.079 0.000 1.079 47 V HN 0.113 nan 8.190 nan 0.000 0.448 48 T N 1.527 116.103 114.554 0.038 0.000 2.758 48 T HA 0.607 4.957 4.350 0.000 0.000 0.285 48 T C -0.400 174.316 174.700 0.026 0.000 0.981 48 T CA -0.224 61.893 62.100 0.028 0.000 0.965 48 T CB 1.184 70.066 68.868 0.023 0.000 0.927 48 T HN 0.713 nan 8.240 nan 0.000 0.448 49 V N 4.609 124.537 119.914 0.023 0.000 2.406 49 V HA 0.199 4.319 4.120 0.000 0.000 0.272 49 V C 1.072 177.177 176.094 0.019 0.000 1.043 49 V CA -0.262 62.052 62.300 0.022 0.000 0.915 49 V CB 1.286 33.120 31.823 0.019 0.000 0.988 49 V HN 0.841 nan 8.190 nan 0.000 0.466 50 E N 2.808 123.020 120.200 0.020 0.000 2.127 50 E HA 0.075 4.425 4.350 0.000 0.000 0.191 50 E C 0.595 177.204 176.600 0.016 0.000 0.964 50 E CA 0.521 56.931 56.400 0.017 0.000 0.832 50 E CB 0.573 30.283 29.700 0.017 0.000 0.790 50 E HN 0.762 nan 8.360 nan 0.000 0.465 51 Q N -0.075 119.736 119.800 0.018 0.000 2.377 51 Q HA 0.446 4.786 4.340 0.000 0.000 0.279 51 Q C -1.866 174.147 176.000 0.022 0.000 1.049 51 Q CA -0.477 55.337 55.803 0.018 0.000 0.825 51 Q CB 2.479 31.226 28.738 0.015 0.000 1.401 51 Q HN -0.135 nan 8.270 nan 0.000 0.404 52 V N 3.224 123.150 119.914 0.020 0.000 2.577 52 V HA 0.517 4.637 4.120 0.000 0.000 0.303 52 V C -0.849 175.256 176.094 0.018 0.000 1.042 52 V CA -0.799 61.516 62.300 0.024 0.000 0.872 52 V CB 2.014 33.851 31.823 0.025 0.000 0.998 52 V HN 0.765 nan 8.190 nan 0.000 0.423 53 N N 2.404 121.114 118.700 0.017 0.000 2.342 53 N HA 0.628 5.368 4.740 0.000 0.000 0.293 53 N C -0.507 175.004 175.510 0.003 0.000 1.026 53 N CA -0.350 52.704 53.050 0.007 0.000 0.857 53 N CB 2.836 41.324 38.487 0.002 0.000 1.256 53 N HN 0.816 nan 8.380 nan 0.000 0.484 54 T N -0.999 113.554 114.554 -0.002 0.000 2.950 54 T HA 0.480 4.830 4.350 0.000 0.000 0.288 54 T C -0.512 174.176 174.700 -0.020 0.000 1.035 54 T CA -0.767 61.327 62.100 -0.009 0.000 1.028 54 T CB 2.669 71.535 68.868 -0.003 0.000 1.109 54 T HN 0.450 nan 8.240 nan 0.000 0.514 55 Q N 0.997 120.779 119.800 -0.031 0.000 2.313 55 Q HA 0.235 4.575 4.340 0.000 0.000 0.260 55 Q C -1.683 174.292 176.000 -0.041 0.000 0.972 55 Q CA -0.680 55.101 55.803 -0.037 0.000 0.886 55 Q CB 1.704 30.413 28.738 -0.048 0.000 1.373 55 Q HN 0.716 nan 8.270 nan 0.000 0.416 56 N N 2.642 121.321 118.700 -0.034 0.000 2.415 56 N HA 0.178 4.918 4.740 0.000 0.000 0.246 56 N C -0.730 174.760 175.510 -0.033 0.000 1.078 56 N CA 0.258 53.287 53.050 -0.035 0.000 0.942 56 N CB 1.349 39.817 38.487 -0.031 0.000 1.140 56 N HN 0.520 nan 8.380 nan 0.000 0.501 57 T N 2.158 116.691 114.554 -0.036 0.000 2.813 57 T HA 0.093 4.443 4.350 0.000 0.000 0.297 57 T C 1.786 176.477 174.700 -0.015 0.000 1.036 57 T CA -0.166 61.917 62.100 -0.028 0.000 1.044 57 T CB 0.663 69.513 68.868 -0.030 0.000 0.993 57 T HN 0.254 nan 8.240 nan 0.000 0.535 58 M N 1.528 121.125 119.600 -0.007 0.000 2.633 58 M HA 0.080 4.560 4.480 0.000 0.000 0.226 58 M C 0.284 176.588 176.300 0.006 0.000 1.137 58 M CA 0.510 55.810 55.300 -0.001 0.000 1.020 58 M CB -0.767 31.833 32.600 0.001 0.000 1.675 58 M HN 0.433 nan 8.290 nan 0.000 0.500 59 D N -0.432 119.975 120.400 0.011 0.000 2.398 59 D HA 0.285 4.926 4.640 0.000 0.000 0.210 59 D C 1.500 177.808 176.300 0.014 0.000 1.094 59 D CA 0.532 54.545 54.000 0.022 0.000 0.839 59 D CB 0.504 41.330 40.800 0.044 0.000 0.963 59 D HN 0.456 nan 8.370 nan 0.000 0.506 60 G N 0.931 109.731 108.800 -0.000 0.000 2.179 60 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 60 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 60 G C 0.284 175.173 174.900 -0.018 0.000 0.977 60 G CA 0.203 45.297 45.100 -0.011 0.000 0.641 60 G HN 0.397 nan 8.290 nan 0.000 0.533 61 E N -0.547 119.647 120.200 -0.011 0.000 2.281 61 E HA 0.621 4.971 4.350 0.000 0.000 0.257 61 E C -0.234 176.346 176.600 -0.033 0.000 0.971 61 E CA -0.991 55.398 56.400 -0.018 0.000 0.839 61 E CB 1.559 31.265 29.700 0.009 0.000 1.238 61 E HN 0.165 nan 8.360 nan 0.000 0.412 62 K N 1.357 121.732 120.400 -0.042 0.000 2.182 62 K HA 0.279 4.599 4.320 0.000 0.000 0.262 62 K C -1.033 175.536 176.600 -0.052 0.000 0.957 62 K CA -0.541 55.719 56.287 -0.045 0.000 0.842 62 K CB 1.299 33.774 32.500 -0.041 0.000 1.099 62 K HN 0.289 nan 8.250 nan 0.000 0.438 63 K N 2.273 122.629 120.400 -0.072 0.000 2.221 63 K HA 0.575 4.895 4.320 0.000 0.000 0.258 63 K C -1.717 174.851 176.600 -0.053 0.000 0.944 63 K CA -0.714 55.509 56.287 -0.107 0.000 0.823 63 K CB 1.817 34.183 32.500 -0.223 0.000 1.113 63 K HN 0.648 nan 8.250 nan 0.000 0.431 64 A N 3.173 125.991 122.820 -0.004 0.000 2.356 64 A HA 0.496 4.816 4.320 0.000 0.000 0.310 64 A C -1.254 176.364 177.584 0.057 0.000 1.075 64 A CA -0.733 51.330 52.037 0.043 0.000 0.746 64 A CB 1.532 20.588 19.000 0.092 0.000 1.221 64 A HN 0.435 nan 8.150 nan 0.000 0.443 65 V N 3.552 123.483 119.914 0.028 0.000 2.294 65 V HA 0.301 4.421 4.120 0.000 0.000 0.272 65 V C -0.284 175.838 176.094 0.047 0.000 1.027 65 V CA -0.415 61.895 62.300 0.017 0.000 0.823 65 V CB 0.950 32.768 31.823 -0.009 0.000 1.030 65 V HN 0.597 nan 8.190 nan 0.000 0.457 66 V N 5.809 125.775 119.914 0.086 0.000 2.350 66 V HA 0.429 4.549 4.120 0.000 0.000 0.276 66 V C 0.423 176.549 176.094 0.055 0.000 1.028 66 V CA -0.621 61.734 62.300 0.091 0.000 0.860 66 V CB 1.306 33.229 31.823 0.166 0.000 0.990 66 V HN 0.829 nan 8.190 nan 0.000 0.453 67 R N 4.916 125.437 120.500 0.036 0.000 2.297 67 R HA 0.595 4.935 4.340 0.000 0.000 0.308 67 R C -0.797 175.518 176.300 0.026 0.000 1.029 67 R CA -0.499 55.616 56.100 0.025 0.000 0.929 67 R CB 0.703 31.016 30.300 0.021 0.000 1.046 67 R HN 0.677 nan 8.270 nan 0.000 0.461 68 L N 2.314 123.550 121.223 0.023 0.000 2.416 68 L HA 0.356 4.696 4.340 0.000 0.000 0.262 68 L C 0.631 177.514 176.870 0.022 0.000 1.093 68 L CA -0.824 54.030 54.840 0.023 0.000 0.801 68 L CB 1.579 43.650 42.059 0.021 0.000 1.191 68 L HN 0.749 nan 8.230 nan 0.000 0.459 69 S N -0.960 114.753 115.700 0.022 0.000 2.603 69 S HA 0.104 4.574 4.470 0.000 0.000 0.268 69 S C 0.687 175.299 174.600 0.020 0.000 1.317 69 S CA -0.635 57.577 58.200 0.020 0.000 1.012 69 S CB 0.960 64.172 63.200 0.019 0.000 0.926 69 S HN 0.665 nan 8.310 nan 0.000 0.539 70 E N 0.340 120.551 120.200 0.019 0.000 2.267 70 E HA -0.208 4.142 4.350 0.000 0.000 0.197 70 E C 1.183 177.794 176.600 0.019 0.000 0.998 70 E CA 1.063 57.474 56.400 0.019 0.000 0.830 70 E CB -0.113 29.597 29.700 0.016 0.000 0.751 70 E HN 0.731 nan 8.360 nan 0.000 0.491 71 D N 0.981 121.392 120.400 0.019 0.000 2.144 71 D HA -0.098 4.542 4.640 0.000 0.000 0.200 71 D C 0.302 176.616 176.300 0.023 0.000 0.978 71 D CA 0.822 54.833 54.000 0.019 0.000 0.833 71 D CB 0.222 41.033 40.800 0.019 0.000 0.961 71 D HN 0.094 nan 8.370 nan 0.000 0.470 72 D N 0.114 120.529 120.400 0.025 0.000 2.387 72 D HA 0.153 4.793 4.640 0.000 0.000 0.255 72 D C -0.463 175.852 176.300 0.026 0.000 1.081 72 D CA -0.290 53.727 54.000 0.028 0.000 0.994 72 D CB 1.463 42.283 40.800 0.033 0.000 1.127 72 D HN 0.024 nan 8.370 nan 0.000 0.513 73 D N -0.141 120.275 120.400 0.026 0.000 2.469 73 D HA 0.295 4.935 4.640 0.000 0.000 0.251 73 D C 0.545 176.855 176.300 0.015 0.000 1.173 73 D CA -0.586 53.427 54.000 0.022 0.000 0.882 73 D CB 1.672 42.486 40.800 0.023 0.000 1.129 73 D HN 0.321 nan 8.370 nan 0.000 0.549 74 A N 4.025 126.848 122.820 0.005 0.000 1.903 74 A HA -0.286 4.034 4.320 0.000 0.000 0.219 74 A C 1.909 179.481 177.584 -0.021 0.000 1.191 74 A CA 1.720 53.747 52.037 -0.016 0.000 0.638 74 A CB -0.474 18.508 19.000 -0.029 0.000 0.823 74 A HN 0.738 nan 8.150 nan 0.000 0.451 75 Q N -0.706 119.086 119.800 -0.014 0.000 2.152 75 Q HA -0.247 4.093 4.340 0.000 0.000 0.206 75 Q C 2.047 178.047 176.000 -0.000 0.000 0.985 75 Q CA 1.922 57.716 55.803 -0.015 0.000 0.863 75 Q CB -0.228 28.506 28.738 -0.005 0.000 0.904 75 Q HN 0.816 nan 8.270 nan 0.000 0.422 76 E N -0.213 119.995 120.200 0.013 0.000 2.051 76 E HA -0.107 4.243 4.350 0.000 0.000 0.189 76 E C 2.155 178.780 176.600 0.043 0.000 0.979 76 E CA 1.107 57.523 56.400 0.026 0.000 0.803 76 E CB 0.033 29.751 29.700 0.031 0.000 0.761 76 E HN 0.111 nan 8.360 nan 0.000 0.451 77 V N 1.742 121.684 119.914 0.048 0.000 2.453 77 V HA -0.296 3.824 4.120 0.000 0.000 0.252 77 V C 2.292 178.441 176.094 0.092 0.000 1.068 77 V CA 1.975 64.327 62.300 0.087 0.000 1.070 77 V CB -0.710 31.147 31.823 0.057 0.000 0.664 77 V HN 0.314 nan 8.190 nan 0.000 0.461 78 A N 0.485 123.322 122.820 0.029 0.000 1.970 78 A HA -0.104 4.216 4.320 0.000 0.000 0.216 78 A C 2.475 180.081 177.584 0.036 0.000 1.170 78 A CA 1.472 53.518 52.037 0.016 0.000 0.645 78 A CB -0.571 18.401 19.000 -0.047 0.000 0.816 78 A HN 0.667 nan 8.150 nan 0.000 0.447 79 S N 1.033 116.750 115.700 0.030 0.000 2.442 79 S HA -0.197 4.273 4.470 0.000 0.000 0.236 79 S C 1.773 176.398 174.600 0.043 0.000 1.007 79 S CA 1.101 59.317 58.200 0.027 0.000 0.965 79 S CB -0.516 62.697 63.200 0.020 0.000 0.773 79 S HN 0.754 nan 8.310 nan 0.000 0.504 80 R N 1.491 122.031 120.500 0.066 0.000 2.310 80 R HA 0.322 4.662 4.340 0.000 0.000 0.202 80 R C 0.902 177.248 176.300 0.077 0.000 0.933 80 R CA 0.181 56.322 56.100 0.068 0.000 1.054 80 R CB -0.752 29.594 30.300 0.077 0.000 0.985 80 R HN 0.646 nan 8.270 nan 0.000 0.489 81 I N 0.000 120.625 120.570 0.092 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.358 61.300 0.097 0.000 0.000 81 I CB 0.000 38.101 38.000 0.168 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000