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 3ofo_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.299 176.300 -0.001 0.000 0.893 5 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 5 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 6 I N 2.094 122.663 120.570 -0.001 0.000 2.411 6 I HA 0.532 4.702 4.170 -0.000 0.000 0.284 6 I C -0.595 175.521 176.117 -0.002 0.000 1.012 6 I CA -0.806 60.493 61.300 -0.002 0.000 1.119 6 I CB 1.886 39.885 38.000 -0.002 0.000 1.261 6 I HN -0.012 nan 8.210 nan 0.000 0.448 7 R N 6.860 127.359 120.500 -0.001 0.000 2.343 7 R HA 0.724 5.064 4.340 -0.000 0.000 0.320 7 R C -1.230 175.069 176.300 -0.002 0.000 0.956 7 R CA -0.353 55.746 56.100 -0.001 0.000 0.836 7 R CB 1.038 31.338 30.300 -0.000 0.000 1.151 7 R HN 0.661 nan 8.270 nan 0.000 0.450 8 I N 3.750 124.319 120.570 -0.003 0.000 2.410 8 I HA 0.455 4.625 4.170 -0.000 0.000 0.286 8 I C -0.100 176.015 176.117 -0.004 0.000 1.009 8 I CA -0.873 60.424 61.300 -0.004 0.000 1.111 8 I CB 1.960 39.957 38.000 -0.005 0.000 1.262 8 I HN 0.376 nan 8.210 nan 0.000 0.443 9 R N 5.281 125.779 120.500 -0.004 0.000 2.254 9 R HA 0.630 4.970 4.340 -0.000 0.000 0.318 9 R C -1.175 175.120 176.300 -0.008 0.000 1.031 9 R CA -0.778 55.320 56.100 -0.004 0.000 0.905 9 R CB 1.289 31.587 30.300 -0.003 0.000 1.050 9 R HN 0.418 nan 8.270 nan 0.000 0.456 10 L N 4.052 125.272 121.223 -0.005 0.000 2.322 10 L HA 0.447 4.787 4.340 -0.000 0.000 0.281 10 L C -0.469 176.398 176.870 -0.005 0.000 1.014 10 L CA -0.130 54.704 54.840 -0.010 0.000 0.815 10 L CB 1.486 43.539 42.059 -0.009 0.000 1.247 10 L HN 0.584 nan 8.230 nan 0.000 0.421 11 K N 2.830 123.214 120.400 -0.027 0.000 2.512 11 K HA 1.050 5.370 4.320 -0.000 0.000 0.263 11 K C -1.448 175.094 176.600 -0.097 0.000 0.966 11 K CA -1.001 55.262 56.287 -0.039 0.000 0.851 11 K CB 2.653 35.113 32.500 -0.066 0.000 1.395 11 K HN 0.608 nan 8.250 nan 0.000 0.440 12 A N 0.668 123.419 122.820 -0.115 0.000 2.489 12 A HA 0.415 4.735 4.320 -0.000 0.000 0.293 12 A C -1.086 176.418 177.584 -0.134 0.000 1.004 12 A CA -1.023 50.863 52.037 -0.252 0.000 0.626 12 A CB -0.180 18.768 19.000 -0.087 0.000 1.345 12 A HN 0.691 nan 8.150 nan 0.000 0.447 13 F N -0.122 119.898 119.950 0.118 0.000 2.698 13 F HA 0.143 4.670 4.527 0.000 0.000 0.295 13 F C 0.493 176.483 175.800 0.316 0.000 1.124 13 F CA 0.042 58.109 58.000 0.112 0.000 1.426 13 F CB 0.530 39.564 39.000 0.056 0.000 1.120 13 F HN 0.414 nan 8.300 nan 0.000 0.583 14 D N 0.483 121.109 120.400 0.377 0.000 2.393 14 D HA -0.000 4.640 4.640 -0.000 0.000 0.232 14 D C 1.393 177.770 176.300 0.129 0.000 1.192 14 D CA 0.083 54.235 54.000 0.252 0.000 0.882 14 D CB 0.132 40.994 40.800 0.104 0.000 1.038 14 D HN 0.281 nan 8.370 nan 0.000 0.499 15 H N 4.630 123.666 119.070 -0.058 0.000 2.293 15 H HA -0.136 4.420 4.556 -0.000 0.000 0.300 15 H C 1.089 176.267 175.328 -0.249 0.000 1.082 15 H CA 1.238 56.919 56.048 -0.612 0.000 1.308 15 H CB 0.073 29.440 29.762 -0.658 0.000 1.375 15 H HN 0.357 nan 8.280 nan 0.000 0.495 16 R N 0.884 120.612 120.500 -1.286 0.000 2.328 16 R HA 0.157 4.497 4.340 -0.000 0.000 0.206 16 R C 2.139 178.233 176.300 -0.343 0.000 0.990 16 R CA 0.637 56.229 56.100 -0.847 0.000 1.085 16 R CB -0.223 29.614 30.300 -0.772 0.000 0.998 16 R HN 0.437 nan 8.270 nan 0.000 0.484 17 L N -0.536 120.546 121.223 -0.234 0.000 2.347 17 L HA 0.202 4.542 4.340 -0.000 0.000 0.196 17 L C 2.122 178.937 176.870 -0.092 0.000 1.072 17 L CA 0.426 55.199 54.840 -0.112 0.000 0.817 17 L CB -0.089 41.943 42.059 -0.046 0.000 1.029 17 L HN 0.179 nan 8.230 nan 0.000 0.478 18 I N 1.264 121.781 120.570 -0.088 0.000 2.099 18 I HA -0.334 3.836 4.170 -0.000 0.000 0.239 18 I C 1.864 177.945 176.117 -0.061 0.000 1.066 18 I CA 2.209 63.476 61.300 -0.056 0.000 1.324 18 I CB -0.239 37.745 38.000 -0.027 0.000 1.037 18 I HN 0.547 nan 8.210 nan 0.000 0.401 19 D N -0.083 120.268 120.400 -0.083 0.000 2.309 19 D HA -0.233 4.407 4.640 -0.000 0.000 0.212 19 D C 1.881 178.146 176.300 -0.059 0.000 0.968 19 D CA 0.868 54.830 54.000 -0.063 0.000 0.882 19 D CB -0.544 40.218 40.800 -0.064 0.000 0.918 19 D HN 0.439 nan 8.370 nan 0.000 0.503 20 Q N 0.540 120.297 119.800 -0.071 0.000 2.096 20 Q HA 0.130 4.470 4.340 -0.000 0.000 0.197 20 Q C 2.175 178.150 176.000 -0.041 0.000 0.964 20 Q CA 1.426 57.196 55.803 -0.056 0.000 0.838 20 Q CB -0.495 28.205 28.738 -0.064 0.000 0.906 20 Q HN 0.487 nan 8.270 nan 0.000 0.444 21 A N 0.237 123.032 122.820 -0.040 0.000 2.208 21 A HA 0.008 4.328 4.320 -0.000 0.000 0.209 21 A C 2.060 179.628 177.584 -0.026 0.000 1.161 21 A CA 1.006 53.025 52.037 -0.030 0.000 0.782 21 A CB -0.241 18.742 19.000 -0.028 0.000 0.816 21 A HN 0.260 nan 8.150 nan 0.000 0.477 22 T N -0.162 114.375 114.554 -0.028 0.000 2.735 22 T HA 0.096 4.446 4.350 -0.000 0.000 0.256 22 T C 2.264 176.952 174.700 -0.019 0.000 1.042 22 T CA 1.263 63.350 62.100 -0.022 0.000 1.147 22 T CB -0.306 68.549 68.868 -0.022 0.000 0.865 22 T HN 0.527 nan 8.240 nan 0.000 0.421 23 A N 1.537 124.344 122.820 -0.022 0.000 2.131 23 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 23 A C 2.000 179.575 177.584 -0.016 0.000 1.158 23 A CA 1.533 53.559 52.037 -0.018 0.000 0.665 23 A CB -0.574 18.414 19.000 -0.020 0.000 0.795 23 A HN 0.637 nan 8.150 nan 0.000 0.460 24 E N -0.308 119.881 120.200 -0.017 0.000 2.204 24 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 24 E C 1.644 178.237 176.600 -0.012 0.000 0.990 24 E CA 1.247 57.638 56.400 -0.014 0.000 0.821 24 E CB -0.233 29.458 29.700 -0.015 0.000 0.750 24 E HN 0.789 nan 8.360 nan 0.000 0.477 25 I N 0.193 120.756 120.570 -0.012 0.000 2.556 25 I HA -0.135 4.035 4.170 -0.000 0.000 0.251 25 I C 2.311 178.423 176.117 -0.008 0.000 1.105 25 I CA 0.323 61.617 61.300 -0.010 0.000 1.436 25 I CB -0.247 37.747 38.000 -0.010 0.000 1.139 25 I HN -0.061 nan 8.210 nan 0.000 0.438 26 V N 1.322 121.231 119.914 -0.009 0.000 2.233 26 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 26 V C 2.515 178.605 176.094 -0.007 0.000 1.050 26 V CA 2.386 64.681 62.300 -0.007 0.000 1.010 26 V CB -0.833 30.986 31.823 -0.008 0.000 0.637 26 V HN 0.477 nan 8.190 nan 0.000 0.444 27 E N -0.133 120.062 120.200 -0.008 0.000 2.153 27 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 27 E C 2.005 178.601 176.600 -0.006 0.000 0.988 27 E CA 1.577 57.973 56.400 -0.007 0.000 0.811 27 E CB -0.099 29.596 29.700 -0.008 0.000 0.746 27 E HN 0.601 nan 8.360 nan 0.000 0.466 28 T N -0.170 114.379 114.554 -0.007 0.000 3.163 28 T HA 0.081 4.431 4.350 -0.000 0.000 0.260 28 T C 1.131 175.828 174.700 -0.005 0.000 1.156 28 T CA 0.635 62.731 62.100 -0.006 0.000 1.072 28 T CB 0.174 69.038 68.868 -0.007 0.000 0.937 28 T HN 0.276 nan 8.240 nan 0.000 0.528 29 A N 2.191 125.008 122.820 -0.005 0.000 1.938 29 A HA 0.133 4.452 4.320 -0.000 0.000 0.207 29 A C 1.800 179.381 177.584 -0.004 0.000 1.292 29 A CA 0.072 52.107 52.037 -0.004 0.000 0.700 29 A CB 0.007 19.005 19.000 -0.004 0.000 0.947 29 A HN 0.508 nan 8.150 nan 0.000 0.476 30 K N -0.261 120.136 120.400 -0.004 0.000 2.589 30 K HA 0.170 4.490 4.320 -0.000 0.000 0.204 30 K C 1.251 177.849 176.600 -0.004 0.000 1.029 30 K CA 0.335 56.620 56.287 -0.004 0.000 1.177 30 K CB 0.228 32.725 32.500 -0.004 0.000 0.902 30 K HN 0.426 nan 8.250 nan 0.000 0.501 31 R N 0.011 120.509 120.500 -0.004 0.000 2.302 31 R HA 0.002 4.342 4.340 -0.000 0.000 0.187 31 R C 1.732 178.030 176.300 -0.003 0.000 0.904 31 R CA 0.857 56.955 56.100 -0.004 0.000 1.105 31 R CB 0.226 30.524 30.300 -0.004 0.000 1.239 31 R HN 0.173 nan 8.270 nan 0.000 0.620 32 T N -0.938 113.614 114.554 -0.003 0.000 3.044 32 T HA 0.252 4.602 4.350 -0.000 0.000 0.237 32 T C 1.254 175.952 174.700 -0.003 0.000 1.001 32 T CA 0.791 62.889 62.100 -0.003 0.000 1.160 32 T CB -0.176 68.690 68.868 -0.003 0.000 0.889 32 T HN 0.344 nan 8.240 nan 0.000 0.442 33 G N 1.483 110.281 108.800 -0.003 0.000 2.937 33 G HA2 0.523 4.483 3.960 -0.000 0.000 0.160 33 G HA3 0.523 4.483 3.960 -0.000 0.000 0.160 33 G C 0.185 175.084 174.900 -0.002 0.000 1.863 33 G CA 0.488 45.586 45.100 -0.003 0.000 0.941 33 G HN 1.236 nan 8.290 nan 0.000 0.419 34 A N -4.226 118.593 122.820 -0.002 0.000 2.485 34 A HA 0.515 4.835 4.320 -0.000 0.000 0.299 34 A C 0.112 177.694 177.584 -0.002 0.000 0.947 34 A CA 0.882 52.918 52.037 -0.002 0.000 0.595 34 A CB -0.262 18.737 19.000 -0.002 0.000 1.397 34 A HN 1.530 nan 8.150 nan 0.000 0.462 35 Q N -1.521 118.278 119.800 -0.002 0.000 1.523 35 Q HA -0.181 4.159 4.340 -0.000 0.000 0.297 35 Q C 0.159 176.158 176.000 -0.002 0.000 0.979 35 Q CA 3.152 58.954 55.803 -0.001 0.000 0.949 35 Q CB -1.689 27.048 28.738 -0.001 0.000 2.521 35 Q HN 2.599 nan 8.270 nan 0.000 0.556 36 V N 0.766 120.679 119.914 -0.002 0.000 3.585 36 V HA -0.236 3.884 4.120 -0.000 0.000 0.489 36 V C 0.043 176.136 176.094 -0.001 0.000 0.682 36 V CA 1.294 63.593 62.300 -0.002 0.000 2.013 36 V CB -0.387 31.434 31.823 -0.003 0.000 2.442 36 V HN 0.499 nan 8.190 nan 0.000 0.504 37 R N 4.070 124.569 120.500 -0.001 0.000 4.902 37 R HA 0.357 4.697 4.340 -0.000 0.000 0.201 37 R C 1.186 177.486 176.300 -0.000 0.000 2.020 37 R CA 0.842 56.942 56.100 -0.000 0.000 1.674 37 R CB -0.112 30.189 30.300 0.000 0.000 1.349 37 R HN 1.496 nan 8.270 nan 0.000 0.813 38 G N 2.692 111.492 108.800 -0.001 0.000 2.914 38 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 38 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 38 G C -2.521 172.378 174.900 -0.001 0.000 1.449 38 G CA -0.847 44.252 45.100 -0.001 0.000 0.925 38 G HN 0.275 nan 8.290 nan 0.000 0.555 39 P HA 0.489 nan 4.420 nan 0.000 0.285 39 P C -0.034 177.268 177.300 0.002 0.000 1.448 39 P CA -0.456 62.644 63.100 -0.001 0.000 0.953 39 P CB 0.463 32.161 31.700 -0.004 0.000 1.175 40 I N 7.018 127.591 120.570 0.004 0.000 2.371 40 I HA 0.149 4.319 4.170 -0.000 0.000 0.290 40 I C -0.832 175.292 176.117 0.013 0.000 1.028 40 I CA -2.326 58.979 61.300 0.008 0.000 1.345 40 I CB 1.521 39.526 38.000 0.008 0.000 1.407 40 I HN 0.157 nan 8.210 nan 0.000 0.501 41 P HA -0.062 nan 4.420 nan 0.000 0.210 41 P C 0.414 177.734 177.300 0.033 0.000 1.191 41 P CA 0.811 63.927 63.100 0.026 0.000 0.917 41 P CB 0.738 32.453 31.700 0.026 0.000 0.778 42 L N -3.448 117.792 121.223 0.028 0.000 1.391 42 L HA -0.065 4.275 4.340 -0.000 0.000 0.353 42 L C -2.300 174.591 176.870 0.036 0.000 1.002 42 L CA -0.811 54.046 54.840 0.028 0.000 1.220 42 L CB -2.301 39.774 42.059 0.027 0.000 0.457 42 L HN 0.145 nan 8.230 nan 0.000 0.212 43 P HA 0.293 nan 4.420 nan 0.000 0.279 43 P C -1.026 176.301 177.300 0.045 0.000 1.252 43 P CA -0.186 62.933 63.100 0.033 0.000 0.811 43 P CB 1.060 32.772 31.700 0.020 0.000 1.035 44 T N 2.542 117.123 114.554 0.046 0.000 2.770 44 T HA 0.305 4.655 4.350 -0.000 0.000 0.283 44 T C 0.206 174.912 174.700 0.011 0.000 0.988 44 T CA -0.719 61.409 62.100 0.046 0.000 0.957 44 T CB 0.633 69.551 68.868 0.082 0.000 0.930 44 T HN 0.191 nan 8.240 nan 0.000 0.443 45 R N 3.698 124.198 120.500 0.000 0.000 2.242 45 R HA 0.214 4.554 4.340 -0.000 0.000 0.334 45 R C 0.205 176.489 176.300 -0.026 0.000 1.071 45 R CA -0.320 55.775 56.100 -0.009 0.000 0.922 45 R CB 0.484 30.786 30.300 0.003 0.000 1.023 45 R HN 0.688 nan 8.270 nan 0.000 0.458 46 K N 2.024 122.397 120.400 -0.045 0.000 2.293 46 K HA 0.335 4.655 4.320 -0.000 0.000 0.267 46 K C -0.463 176.059 176.600 -0.131 0.000 1.010 46 K CA -0.513 55.729 56.287 -0.076 0.000 0.875 46 K CB 1.895 34.355 32.500 -0.066 0.000 1.106 46 K HN 0.317 nan 8.250 nan 0.000 0.450 47 E N 4.122 124.206 120.200 -0.193 0.000 2.028 47 E HA 0.117 4.467 4.350 -0.000 0.000 0.266 47 E C -0.640 175.506 176.600 -0.755 0.000 0.962 47 E CA -0.523 55.658 56.400 -0.365 0.000 0.784 47 E CB 0.861 30.392 29.700 -0.281 0.000 1.114 47 E HN 0.356 nan 8.360 nan 0.000 0.414 48 R N 1.829 121.994 120.500 -0.558 0.000 2.694 48 R HA 0.336 4.676 4.340 -0.000 0.000 0.268 48 R C -0.363 175.440 176.300 -0.828 0.000 1.061 48 R CA 0.320 56.093 56.100 -0.545 0.000 1.133 48 R CB 0.492 30.647 30.300 -0.242 0.000 1.020 48 R HN 0.280 nan 8.270 nan 0.000 0.475 49 F N -0.880 119.058 119.950 -0.019 0.000 2.576 49 F HA 0.403 4.930 4.527 -0.000 0.000 0.313 49 F C -0.094 175.623 175.800 -0.137 0.000 1.078 49 F CA -0.965 57.005 58.000 -0.051 0.000 0.921 49 F CB 2.436 41.430 39.000 -0.009 0.000 1.232 49 F HN 0.384 nan 8.300 nan 0.000 0.459 50 T N -0.167 114.403 114.554 0.028 0.000 3.038 50 T HA 0.583 4.933 4.350 -0.000 0.000 0.344 50 T C -0.949 173.693 174.700 -0.097 0.000 1.054 50 T CA -0.772 61.270 62.100 -0.095 0.000 1.092 50 T CB 0.336 69.162 68.868 -0.070 0.000 1.031 50 T HN 0.643 nan 8.240 nan 0.000 0.482 51 V N 1.634 121.443 119.914 -0.176 0.000 2.547 51 V HA 0.663 4.783 4.120 -0.000 0.000 0.299 51 V C 0.352 176.384 176.094 -0.104 0.000 1.040 51 V CA -1.379 60.852 62.300 -0.115 0.000 0.913 51 V CB 1.190 32.954 31.823 -0.097 0.000 0.992 51 V HN 0.858 nan 8.190 nan 0.000 0.449 52 L N 3.352 124.539 121.223 -0.060 0.000 2.529 52 L HA 0.117 4.457 4.340 -0.000 0.000 0.287 52 L C 1.323 178.175 176.870 -0.031 0.000 1.241 52 L CA 0.471 55.286 54.840 -0.042 0.000 0.857 52 L CB 0.618 42.659 42.059 -0.030 0.000 1.113 52 L HN 0.796 nan 8.230 nan 0.000 0.504 53 I N 0.576 121.136 120.570 -0.017 0.000 2.927 53 I HA -0.049 4.121 4.170 -0.000 0.000 0.268 53 I C 1.342 177.469 176.117 0.017 0.000 1.153 53 I CA 0.377 61.679 61.300 0.004 0.000 1.459 53 I CB 0.635 38.641 38.000 0.010 0.000 1.149 53 I HN 0.591 nan 8.210 nan 0.000 0.443 54 S N 1.471 117.181 115.700 0.017 0.000 2.523 54 S HA 0.223 4.693 4.470 -0.000 0.000 0.275 54 S C -0.999 173.623 174.600 0.037 0.000 1.281 54 S CA -1.480 56.739 58.200 0.031 0.000 1.050 54 S CB 0.914 64.136 63.200 0.036 0.000 0.937 54 S HN 0.116 nan 8.310 nan 0.000 0.492 55 P HA -0.160 nan 4.420 nan 0.000 0.216 55 P C -0.048 177.300 177.300 0.080 0.000 1.154 55 P CA 1.504 64.638 63.100 0.056 0.000 0.865 55 P CB -0.093 31.647 31.700 0.067 0.000 0.789 56 H N -1.584 117.485 119.070 -0.001 0.000 2.667 56 H HA 0.419 4.975 4.556 0.000 0.000 0.353 56 H C -0.009 175.318 175.328 -0.002 0.000 1.072 56 H CA -0.655 55.392 56.048 -0.002 0.000 1.214 56 H CB 1.697 31.458 29.762 -0.001 0.000 1.600 56 H HN -0.073 nan 8.280 nan 0.000 0.527 57 V N 4.292 124.226 119.914 0.032 0.000 3.886 57 V HA -0.392 3.728 4.120 -0.000 0.000 0.527 57 V C -0.495 175.634 176.094 0.057 0.000 1.208 57 V CA 1.463 63.810 62.300 0.078 0.000 2.156 57 V CB -0.319 31.627 31.823 0.205 0.000 2.378 57 V HN 1.296 nan 8.190 nan 0.000 0.525 58 N N -0.805 117.921 118.700 0.043 0.000 2.792 58 N HA -0.136 4.604 4.740 -0.000 0.000 0.258 58 N C 0.100 175.615 175.510 0.009 0.000 1.118 58 N CA 1.127 54.193 53.050 0.026 0.000 0.672 58 N CB -0.810 37.696 38.487 0.031 0.000 0.913 58 N HN 1.006 nan 8.380 nan 0.000 0.562 59 K N -1.287 119.114 120.400 0.001 0.000 2.487 59 K HA 0.151 4.471 4.320 -0.000 0.000 0.192 59 K C 0.588 177.182 176.600 -0.010 0.000 1.027 59 K CA 0.701 56.982 56.287 -0.009 0.000 1.054 59 K CB 0.404 32.897 32.500 -0.012 0.000 0.824 59 K HN 0.156 nan 8.250 nan 0.000 0.510 60 D N 0.409 120.806 120.400 -0.005 0.000 2.349 60 D HA 0.203 4.843 4.640 -0.000 0.000 0.214 60 D C 1.052 177.347 176.300 -0.008 0.000 1.063 60 D CA 0.330 54.325 54.000 -0.007 0.000 0.847 60 D CB 0.644 41.442 40.800 -0.003 0.000 0.933 60 D HN 0.300 nan 8.370 nan 0.000 0.513 61 A N 1.057 123.873 122.820 -0.007 0.000 2.385 61 A HA 0.155 4.475 4.320 -0.000 0.000 0.197 61 A C 0.463 178.035 177.584 -0.020 0.000 1.531 61 A CA 0.503 52.536 52.037 -0.007 0.000 0.620 61 A CB -0.138 18.861 19.000 -0.000 0.000 1.090 61 A HN 0.196 nan 8.150 nan 0.000 0.497 62 R N -1.634 118.847 120.500 -0.031 0.000 1.041 62 R HA -0.103 4.237 4.340 -0.000 0.000 0.426 62 R C -1.929 174.323 176.300 -0.081 0.000 1.363 62 R CA 0.666 56.728 56.100 -0.063 0.000 1.277 62 R CB -0.809 29.453 30.300 -0.064 0.000 3.597 62 R HN 0.686 nan 8.270 nan 0.000 0.505 63 D N 2.021 122.322 120.400 -0.165 0.000 2.502 63 D HA 0.207 4.847 4.640 -0.000 0.000 0.249 63 D C -0.794 175.218 176.300 -0.479 0.000 1.092 63 D CA -0.421 53.446 54.000 -0.222 0.000 0.839 63 D CB 1.375 42.087 40.800 -0.146 0.000 1.264 63 D HN 0.237 nan 8.370 nan 0.000 0.511 64 Q N 3.048 122.695 119.800 -0.255 0.000 2.430 64 Q HA 0.300 4.640 4.340 -0.000 0.000 0.245 64 Q C -0.604 175.389 176.000 -0.012 0.000 1.021 64 Q CA -0.503 55.182 55.803 -0.197 0.000 0.867 64 Q CB 1.215 29.909 28.738 -0.074 0.000 1.210 64 Q HN 0.476 nan 8.270 nan 0.000 0.487 65 Y N 0.900 121.256 120.300 0.093 0.000 2.403 65 Y HA 0.403 4.953 4.550 -0.000 0.000 0.323 65 Y C 0.628 176.592 175.900 0.107 0.000 1.226 65 Y CA -1.088 57.084 58.100 0.121 0.000 1.235 65 Y CB 1.358 39.923 38.460 0.175 0.000 1.248 65 Y HN 0.544 nan 8.280 nan 0.000 0.489 66 E N 1.410 121.750 120.200 0.234 0.000 2.367 66 E HA 0.575 4.925 4.350 -0.000 0.000 0.273 66 E C -1.946 174.689 176.600 0.059 0.000 0.903 66 E CA -0.831 55.594 56.400 0.042 0.000 0.764 66 E CB 2.183 31.868 29.700 -0.025 0.000 1.252 66 E HN 0.651 nan 8.360 nan 0.000 0.446 67 I N 2.743 123.300 120.570 -0.020 0.000 2.437 67 I HA 0.336 4.506 4.170 -0.000 0.000 0.279 67 I C -0.166 175.907 176.117 -0.074 0.000 1.028 67 I CA -0.747 60.507 61.300 -0.076 0.000 1.142 67 I CB 1.324 39.274 38.000 -0.083 0.000 1.266 67 I HN 0.407 nan 8.210 nan 0.000 0.461 68 R N 3.973 124.439 120.500 -0.057 0.000 2.316 68 R HA 0.339 4.679 4.340 -0.000 0.000 0.314 68 R C -0.501 175.715 176.300 -0.140 0.000 1.069 68 R CA 0.070 56.113 56.100 -0.096 0.000 0.959 68 R CB 0.829 31.079 30.300 -0.082 0.000 0.987 68 R HN 0.432 nan 8.270 nan 0.000 0.446 69 T N 4.542 119.007 114.554 -0.148 0.000 2.864 69 T HA 0.254 4.604 4.350 -0.000 0.000 0.310 69 T C -0.562 174.022 174.700 -0.192 0.000 1.040 69 T CA -0.863 61.162 62.100 -0.125 0.000 0.977 69 T CB 0.324 69.242 68.868 0.083 0.000 0.976 69 T HN 0.539 nan 8.240 nan 0.000 0.459 70 H N 2.756 121.875 119.070 0.080 0.000 2.472 70 H HA 0.609 5.165 4.556 -0.000 0.000 0.338 70 H C -0.720 174.620 175.328 0.021 0.000 1.133 70 H CA -1.133 54.947 56.048 0.054 0.000 1.216 70 H CB 1.606 31.414 29.762 0.077 0.000 1.497 70 H HN 0.217 nan 8.280 nan 0.000 0.500 71 L N 1.914 123.224 121.223 0.146 0.000 2.298 71 L HA 0.553 4.893 4.340 -0.000 0.000 0.268 71 L C 0.258 177.161 176.870 0.056 0.000 1.010 71 L CA -0.896 53.987 54.840 0.073 0.000 0.812 71 L CB 1.760 43.844 42.059 0.043 0.000 1.331 71 L HN 0.723 nan 8.230 nan 0.000 0.450 72 R N 0.335 120.853 120.500 0.030 0.000 2.734 72 R HA 0.386 4.726 4.340 -0.000 0.000 0.271 72 R C 0.057 176.363 176.300 0.010 0.000 1.021 72 R CA -0.679 55.431 56.100 0.018 0.000 0.893 72 R CB 1.826 32.131 30.300 0.009 0.000 1.244 72 R HN 0.436 nan 8.270 nan 0.000 0.464 73 L N 0.639 121.866 121.223 0.007 0.000 2.453 73 L HA 0.128 4.468 4.340 -0.000 0.000 0.190 73 L C 1.016 177.887 176.870 0.001 0.000 1.093 73 L CA 0.973 55.816 54.840 0.005 0.000 0.834 73 L CB -0.094 41.969 42.059 0.006 0.000 1.090 73 L HN 0.552 nan 8.230 nan 0.000 0.489 74 V N -0.597 119.317 119.914 0.000 0.000 0.668 74 V HA -0.363 3.757 4.120 -0.000 0.000 0.092 74 V C 0.171 176.264 176.094 -0.001 0.000 1.112 74 V CA 1.447 63.746 62.300 -0.002 0.000 3.171 74 V CB -1.161 30.660 31.823 -0.003 0.000 0.369 74 V HN 0.704 nan 8.190 nan 0.000 0.349 75 D N 0.351 120.750 120.400 -0.001 0.000 4.478 75 D HA -0.144 4.496 4.640 -0.000 0.000 0.238 75 D C -0.818 175.482 176.300 -0.001 0.000 1.056 75 D CA 1.213 55.213 54.000 -0.001 0.000 1.245 75 D CB -0.600 40.200 40.800 0.000 0.000 0.794 75 D HN 0.688 nan 8.370 nan 0.000 0.394 76 I N 3.408 123.977 120.570 -0.002 0.000 2.377 76 I HA 0.199 4.369 4.170 -0.000 0.000 0.293 76 I C 1.565 177.681 176.117 -0.002 0.000 0.987 76 I CA -1.070 60.229 61.300 -0.002 0.000 1.185 76 I CB 1.844 39.843 38.000 -0.003 0.000 1.341 76 I HN 0.143 nan 8.210 nan 0.000 0.455 77 V N 3.916 123.829 119.914 -0.001 0.000 2.535 77 V HA -0.055 4.065 4.120 -0.000 0.000 0.246 77 V C 0.793 176.886 176.094 -0.001 0.000 1.045 77 V CA 1.348 63.647 62.300 -0.001 0.000 1.058 77 V CB -0.271 31.552 31.823 -0.001 0.000 0.689 77 V HN 0.643 nan 8.190 nan 0.000 0.461 78 E N 1.505 121.704 120.200 -0.001 0.000 2.261 78 E HA 0.240 4.590 4.350 -0.000 0.000 0.239 78 E C -2.533 174.066 176.600 -0.002 0.000 0.991 78 E CA -2.857 53.543 56.400 -0.001 0.000 0.847 78 E CB 0.680 30.379 29.700 -0.001 0.000 1.223 78 E HN 0.288 nan 8.360 nan 0.000 0.446 79 P HA 0.042 nan 4.420 nan 0.000 0.264 79 P C -0.700 176.599 177.300 -0.002 0.000 1.236 79 P CA -0.080 63.019 63.100 -0.002 0.000 0.811 79 P CB 0.642 32.341 31.700 -0.002 0.000 0.840 80 T N 3.856 118.409 114.554 -0.002 0.000 2.786 80 T HA 0.091 4.441 4.350 -0.000 0.000 0.283 80 T C 1.358 176.057 174.700 -0.002 0.000 0.992 80 T CA -0.437 61.662 62.100 -0.002 0.000 0.954 80 T CB 1.143 70.010 68.868 -0.002 0.000 0.934 80 T HN 0.279 nan 8.240 nan 0.000 0.440 81 E N 2.818 123.017 120.200 -0.002 0.000 2.233 81 E HA -0.268 4.082 4.350 -0.000 0.000 0.210 81 E C 1.526 178.124 176.600 -0.002 0.000 1.046 81 E CA 1.715 58.114 56.400 -0.002 0.000 0.844 81 E CB -0.058 29.641 29.700 -0.002 0.000 0.741 81 E HN 0.691 nan 8.360 nan 0.000 0.465 82 K N 0.007 120.406 120.400 -0.002 0.000 1.965 82 K HA -0.050 4.270 4.320 -0.000 0.000 0.214 82 K C 2.436 179.034 176.600 -0.003 0.000 1.042 82 K CA 1.548 57.834 56.287 -0.002 0.000 0.950 82 K CB -0.742 31.756 32.500 -0.002 0.000 0.733 82 K HN 0.006 nan 8.250 nan 0.000 0.441 83 T N 1.058 115.610 114.554 -0.003 0.000 2.849 83 T HA -0.124 4.226 4.350 -0.000 0.000 0.270 83 T C 1.833 176.531 174.700 -0.003 0.000 1.066 83 T CA 0.901 62.999 62.100 -0.003 0.000 1.130 83 T CB -0.234 68.633 68.868 -0.003 0.000 0.864 83 T HN 0.083 nan 8.240 nan 0.000 0.481 84 V N 1.043 120.955 119.914 -0.003 0.000 2.270 84 V HA -0.107 4.013 4.120 -0.000 0.000 0.245 84 V C 2.370 178.463 176.094 -0.003 0.000 1.043 84 V CA 2.426 64.725 62.300 -0.003 0.000 1.014 84 V CB -0.519 31.302 31.823 -0.002 0.000 0.645 84 V HN 0.471 nan 8.190 nan 0.000 0.447 85 D N -0.349 120.049 120.400 -0.003 0.000 2.265 85 D HA -0.116 4.524 4.640 -0.000 0.000 0.208 85 D C 2.045 178.343 176.300 -0.003 0.000 0.977 85 D CA 1.324 55.322 54.000 -0.003 0.000 0.871 85 D CB -0.051 40.748 40.800 -0.003 0.000 0.925 85 D HN 0.513 nan 8.370 nan 0.000 0.485 86 A N 0.694 123.512 122.820 -0.004 0.000 1.898 86 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 86 A C 2.149 179.730 177.584 -0.005 0.000 1.181 86 A CA 0.903 52.937 52.037 -0.004 0.000 0.620 86 A CB -0.619 18.378 19.000 -0.004 0.000 0.819 86 A HN 0.359 nan 8.150 nan 0.000 0.442 87 L N -0.583 120.637 121.223 -0.005 0.000 1.961 87 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 87 L C 0.742 177.608 176.870 -0.005 0.000 1.072 87 L CA 1.606 56.443 54.840 -0.005 0.000 0.749 87 L CB -1.029 41.027 42.059 -0.005 0.000 0.889 87 L HN 0.251 nan 8.230 nan 0.000 0.432 88 M N 0.135 119.732 119.600 -0.005 0.000 2.252 88 M HA -0.079 4.401 4.480 -0.000 0.000 0.329 88 M C 1.205 177.502 176.300 -0.004 0.000 1.101 88 M CA 0.712 56.009 55.300 -0.004 0.000 1.117 88 M CB -0.363 32.235 32.600 -0.004 0.000 1.563 88 M HN 0.303 nan 8.290 nan 0.000 0.445 89 R N 0.477 120.974 120.500 -0.004 0.000 4.000 89 R HA -0.178 4.162 4.340 -0.000 0.000 0.362 89 R C -1.089 175.208 176.300 -0.005 0.000 1.183 89 R CA 0.926 57.024 56.100 -0.004 0.000 1.011 89 R CB -1.726 28.572 30.300 -0.003 0.000 1.501 89 R HN 0.673 nan 8.270 nan 0.000 0.553 90 L N -0.289 120.931 121.223 -0.005 0.000 2.448 90 L HA 0.303 4.643 4.340 -0.000 0.000 0.257 90 L C -0.048 176.818 176.870 -0.007 0.000 1.504 90 L CA -0.241 54.595 54.840 -0.006 0.000 0.852 90 L CB 1.335 43.391 42.059 -0.006 0.000 1.051 90 L HN 0.136 nan 8.230 nan 0.000 0.518 91 D N 0.964 121.359 120.400 -0.008 0.000 2.760 91 D HA 0.142 4.782 4.640 -0.000 0.000 0.285 91 D C 0.918 177.213 176.300 -0.010 0.000 1.178 91 D CA 0.331 54.325 54.000 -0.009 0.000 1.031 91 D CB 0.087 40.882 40.800 -0.009 0.000 1.544 91 D HN 0.187 nan 8.370 nan 0.000 0.468 92 L N -1.536 119.682 121.223 -0.009 0.000 5.886 92 L HA -0.052 4.288 4.340 -0.000 0.000 0.258 92 L C 0.204 177.068 176.870 -0.011 0.000 1.210 92 L CA 0.546 55.381 54.840 -0.009 0.000 1.438 92 L CB -1.718 40.337 42.059 -0.008 0.000 2.185 92 L HN 1.126 nan 8.230 nan 0.000 0.893 93 A N -1.219 121.595 122.820 -0.010 0.000 2.225 93 A HA 0.478 4.798 4.320 -0.000 0.000 0.254 93 A C 0.306 177.883 177.584 -0.011 0.000 1.329 93 A CA 0.540 52.570 52.037 -0.012 0.000 0.692 93 A CB -2.022 16.969 19.000 -0.016 0.000 1.195 93 A HN 2.528 nan 8.150 nan 0.000 0.297 94 A N 1.523 124.339 122.820 -0.006 0.000 2.425 94 A HA 0.762 5.082 4.320 -0.000 0.000 0.249 94 A C 1.967 179.548 177.584 -0.004 0.000 1.084 94 A CA 0.932 52.967 52.037 -0.004 0.000 0.781 94 A CB 0.074 19.076 19.000 0.003 0.000 1.019 94 A HN 2.942 nan 8.150 nan 0.000 0.490 95 G N 0.279 109.072 108.800 -0.012 0.000 2.325 95 G HA2 0.114 4.074 3.960 -0.000 0.000 0.248 95 G HA3 0.114 4.074 3.960 -0.000 0.000 0.248 95 G C -0.338 174.524 174.900 -0.063 0.000 1.108 95 G CA -0.041 45.044 45.100 -0.025 0.000 0.881 95 G HN 1.760 nan 8.290 nan 0.000 0.494 96 V N -0.277 119.598 119.914 -0.065 0.000 2.614 96 V HA 0.327 4.447 4.120 -0.000 0.000 0.281 96 V C -0.313 175.741 176.094 -0.066 0.000 1.031 96 V CA -0.999 61.258 62.300 -0.071 0.000 0.899 96 V CB 1.692 33.489 31.823 -0.043 0.000 1.037 96 V HN 0.380 nan 8.190 nan 0.000 0.456 97 D N 3.458 123.806 120.400 -0.088 0.000 2.371 97 D HA 0.444 5.084 4.640 -0.000 0.000 0.256 97 D C -0.141 176.133 176.300 -0.043 0.000 1.193 97 D CA 0.310 54.271 54.000 -0.064 0.000 0.881 97 D CB 1.262 42.016 40.800 -0.077 0.000 1.143 97 D HN 0.533 nan 8.370 nan 0.000 0.473 98 V N 1.747 121.643 119.914 -0.030 0.000 2.409 98 V HA 0.465 4.585 4.120 -0.000 0.000 0.290 98 V C -0.366 175.719 176.094 -0.015 0.000 1.017 98 V CA -0.937 61.350 62.300 -0.021 0.000 0.841 98 V CB 1.072 32.884 31.823 -0.018 0.000 1.003 98 V HN 0.440 nan 8.190 nan 0.000 0.426 99 Q N 4.077 123.870 119.800 -0.013 0.000 2.240 99 Q HA 0.749 5.089 4.340 -0.000 0.000 0.260 99 Q C 0.451 176.447 176.000 -0.007 0.000 1.018 99 Q CA -0.693 55.105 55.803 -0.009 0.000 0.898 99 Q CB 2.743 31.476 28.738 -0.007 0.000 1.301 99 Q HN 0.886 nan 8.270 nan 0.000 0.469 100 I N -4.834 115.733 120.570 -0.005 0.000 5.080 100 I HA 0.171 4.341 4.170 -0.000 0.000 0.356 100 I C 0.448 176.564 176.117 -0.003 0.000 1.231 100 I CA -0.211 61.087 61.300 -0.004 0.000 1.458 100 I CB 0.467 38.465 38.000 -0.004 0.000 1.672 100 I HN 0.321 nan 8.210 nan 0.000 0.568 101 S N 2.265 117.964 115.700 -0.002 0.000 2.184 101 S HA 0.296 4.766 4.470 -0.000 0.000 0.202 101 S C 0.568 175.168 174.600 -0.001 0.000 1.373 101 S CA 0.016 58.215 58.200 -0.001 0.000 1.117 101 S CB 0.217 63.417 63.200 -0.001 0.000 0.715 101 S HN 0.109 nan 8.310 nan 0.000 0.427 102 L N 0.000 121.223 121.223 -0.000 0.000 2.949 102 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 102 L CA 0.000 54.840 54.840 0.000 0.000 0.813 102 L CB 0.000 42.059 42.059 0.001 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502