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 2cv5_1_C DATA FIRST_RESID 11 DATA SEQUENCE RAKAKTRSSR AGLQFPVGRV HRLLRKGNYS ERVGAGAPVY LAAVLEYLTA DATA SEQUENCE EILELAGNAA RDNKKTRIIP RHLQLAIRND EELNKLLGRV TIAQGGVLPN DATA SEQUENCE IQAVLLPK 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.302 176.300 0.004 0.000 0.893 11 R CA 0.000 56.102 56.100 0.004 0.000 0.921 11 R CB 0.000 30.303 30.300 0.004 0.000 0.687 12 A N 1.634 124.456 122.820 0.004 0.000 2.561 12 A HA 0.114 4.434 4.320 0.000 0.000 0.234 12 A C 0.132 177.719 177.584 0.004 0.000 1.055 12 A CA 0.260 52.299 52.037 0.003 0.000 0.756 12 A CB 0.159 19.161 19.000 0.003 0.000 0.986 12 A HN 0.654 nan 8.150 nan 0.000 0.505 13 K N 1.378 121.780 120.400 0.003 0.000 2.414 13 K HA 0.335 4.655 4.320 0.000 0.000 0.272 13 K C 0.390 176.993 176.600 0.004 0.000 0.993 13 K CA 0.256 56.545 56.287 0.004 0.000 0.964 13 K CB 0.340 32.842 32.500 0.003 0.000 0.925 13 K HN 0.831 nan 8.250 nan 0.000 0.487 14 A N 4.239 127.063 122.820 0.005 0.000 2.450 14 A HA 0.167 4.487 4.320 0.000 0.000 0.255 14 A C -0.697 176.890 177.584 0.006 0.000 1.096 14 A CA 0.030 52.071 52.037 0.006 0.000 0.778 14 A CB 0.293 19.298 19.000 0.007 0.000 1.031 14 A HN 0.564 nan 8.150 nan 0.000 0.494 15 K N 2.703 123.106 120.400 0.006 0.000 2.535 15 K HA 0.311 4.631 4.320 0.000 0.000 0.253 15 K C -0.007 176.598 176.600 0.008 0.000 0.953 15 K CA -0.302 55.988 56.287 0.006 0.000 0.863 15 K CB 1.427 33.929 32.500 0.004 0.000 1.111 15 K HN 0.876 nan 8.250 nan 0.000 0.431 16 T N -0.194 114.365 114.554 0.010 0.000 2.926 16 T HA 0.157 4.507 4.350 0.000 0.000 0.307 16 T C 1.241 175.948 174.700 0.012 0.000 1.059 16 T CA -0.192 61.916 62.100 0.013 0.000 1.122 16 T CB 0.949 69.826 68.868 0.015 0.000 0.972 16 T HN 0.502 nan 8.240 nan 0.000 0.545 17 R N 1.534 122.042 120.500 0.013 0.000 2.193 17 R HA -0.059 4.281 4.340 0.000 0.000 0.229 17 R C 2.727 179.037 176.300 0.017 0.000 1.110 17 R CA 1.252 57.358 56.100 0.009 0.000 0.988 17 R CB -0.370 29.933 30.300 0.004 0.000 0.871 17 R HN 0.691 nan 8.270 nan 0.000 0.458 18 S N 0.490 116.206 115.700 0.027 0.000 2.355 18 S HA -0.131 4.339 4.470 0.000 0.000 0.222 18 S C 2.072 176.688 174.600 0.028 0.000 1.031 18 S CA 1.624 59.847 58.200 0.038 0.000 0.993 18 S CB -0.119 63.110 63.200 0.049 0.000 0.859 18 S HN 0.488 nan 8.310 nan 0.000 0.453 19 S N 1.970 117.682 115.700 0.021 0.000 2.423 19 S HA -0.011 4.459 4.470 0.000 0.000 0.231 19 S C 1.753 176.359 174.600 0.009 0.000 1.014 19 S CA 0.548 58.757 58.200 0.015 0.000 0.965 19 S CB -0.306 62.901 63.200 0.013 0.000 0.785 19 S HN 0.377 nan 8.310 nan 0.000 0.495 20 R N 1.100 121.605 120.500 0.007 0.000 2.093 20 R HA 0.212 4.552 4.340 0.000 0.000 0.224 20 R C 2.430 178.729 176.300 -0.002 0.000 1.101 20 R CA 1.124 57.225 56.100 0.002 0.000 0.979 20 R CB -0.509 29.791 30.300 -0.001 0.000 0.877 20 R HN 0.567 nan 8.270 nan 0.000 0.441 21 A N 0.174 122.994 122.820 0.001 0.000 2.218 21 A HA 0.209 4.529 4.320 0.000 0.000 0.209 21 A C 1.165 178.744 177.584 -0.008 0.000 1.168 21 A CA 0.684 52.718 52.037 -0.006 0.000 0.804 21 A CB 0.048 19.046 19.000 -0.004 0.000 0.834 21 A HN 0.424 nan 8.150 nan 0.000 0.482 22 G N -0.619 108.182 108.800 0.002 0.000 2.256 22 G HA2 -0.188 3.772 3.960 0.000 0.000 0.272 22 G HA3 -0.188 3.772 3.960 0.000 0.000 0.272 22 G C -0.167 174.739 174.900 0.011 0.000 1.076 22 G CA 0.542 45.644 45.100 0.003 0.000 0.882 22 G HN 0.497 nan 8.290 nan 0.000 0.497 23 L N -2.025 119.215 121.223 0.028 0.000 2.301 23 L HA 0.645 4.985 4.340 0.000 0.000 0.264 23 L C 1.172 178.095 176.870 0.089 0.000 1.016 23 L CA -1.131 53.740 54.840 0.053 0.000 0.821 23 L CB 1.662 43.758 42.059 0.061 0.000 1.346 23 L HN 0.061 nan 8.230 nan 0.000 0.429 24 Q N -0.085 119.804 119.800 0.148 0.000 2.396 24 Q HA 0.255 4.595 4.340 0.000 0.000 0.220 24 Q C -0.547 175.619 176.000 0.276 0.000 0.900 24 Q CA 0.431 56.347 55.803 0.189 0.000 0.925 24 Q CB 0.363 29.229 28.738 0.214 0.000 1.065 24 Q HN 0.301 nan 8.270 nan 0.000 0.535 25 F N 2.557 122.514 119.950 0.013 0.000 2.399 25 F HA 0.240 4.767 4.527 -0.000 0.000 0.342 25 F C -1.822 173.990 175.800 0.019 0.000 1.106 25 F CA -3.124 54.886 58.000 0.017 0.000 1.196 25 F CB 0.556 39.568 39.000 0.021 0.000 1.163 25 F HN -0.051 nan 8.300 nan 0.000 0.547 26 P HA 0.008 nan 4.420 nan 0.000 0.264 26 P C 0.582 177.932 177.300 0.083 0.000 1.236 26 P CA 0.314 63.438 63.100 0.041 0.000 0.811 26 P CB 0.848 32.536 31.700 -0.020 0.000 0.840 27 V N 4.365 124.329 119.914 0.083 0.000 2.453 27 V HA -0.116 4.004 4.120 0.000 0.000 0.247 27 V C 2.728 178.880 176.094 0.097 0.000 1.048 27 V CA 2.523 64.874 62.300 0.086 0.000 1.049 27 V CB -1.362 30.494 31.823 0.056 0.000 0.672 27 V HN 0.611 nan 8.190 nan 0.000 0.457 28 G N -0.046 108.802 108.800 0.081 0.000 2.418 28 G HA2 -0.307 3.653 3.960 0.000 0.000 0.217 28 G HA3 -0.307 3.653 3.960 0.000 0.000 0.217 28 G C 1.664 176.632 174.900 0.114 0.000 1.158 28 G CA 1.018 46.181 45.100 0.104 0.000 0.771 28 G HN 0.424 nan 8.290 nan 0.000 0.545 29 R N 0.017 120.562 120.500 0.074 0.000 2.082 29 R HA -0.051 4.289 4.340 0.000 0.000 0.234 29 R C 2.668 179.014 176.300 0.077 0.000 1.136 29 R CA 1.724 57.857 56.100 0.055 0.000 0.935 29 R CB -0.868 29.446 30.300 0.023 0.000 0.842 29 R HN 0.175 nan 8.270 nan 0.000 0.430 30 V N 0.403 120.376 119.914 0.098 0.000 2.332 30 V HA -0.274 3.846 4.120 0.000 0.000 0.248 30 V C 2.222 178.401 176.094 0.142 0.000 1.055 30 V CA 2.315 64.683 62.300 0.113 0.000 1.038 30 V CB -0.800 31.099 31.823 0.127 0.000 0.651 30 V HN 0.519 nan 8.190 nan 0.000 0.450 31 H N 0.591 119.691 119.070 0.050 0.000 2.321 31 H HA -0.158 4.398 4.556 0.000 0.000 0.300 31 H C 2.452 177.812 175.328 0.053 0.000 1.087 31 H CA 2.331 58.409 56.048 0.049 0.000 1.319 31 H CB -0.191 29.596 29.762 0.042 0.000 1.379 31 H HN 0.267 nan 8.280 nan 0.000 0.501 32 R N 0.091 120.584 120.500 -0.012 0.000 2.073 32 R HA -0.097 4.243 4.340 0.000 0.000 0.234 32 R C 2.378 178.659 176.300 -0.031 0.000 1.134 32 R CA 1.577 57.633 56.100 -0.074 0.000 0.952 32 R CB -0.358 29.938 30.300 -0.008 0.000 0.850 32 R HN 0.394 nan 8.270 nan 0.000 0.433 33 L N 0.767 122.008 121.223 0.029 0.000 2.079 33 L HA -0.213 4.127 4.340 0.000 0.000 0.210 33 L C 2.458 179.409 176.870 0.135 0.000 1.081 33 L CA 1.137 56.021 54.840 0.073 0.000 0.752 33 L CB -0.336 41.773 42.059 0.084 0.000 0.896 33 L HN 0.319 nan 8.230 nan 0.000 0.433 34 L N -0.907 120.378 121.223 0.103 0.000 2.044 34 L HA -0.151 4.189 4.340 0.000 0.000 0.205 34 L C 2.825 179.787 176.870 0.154 0.000 1.075 34 L CA 1.079 56.023 54.840 0.174 0.000 0.747 34 L CB -0.454 41.662 42.059 0.094 0.000 0.903 34 L HN 0.202 nan 8.230 nan 0.000 0.435 35 R N 0.484 120.964 120.500 -0.033 0.000 2.091 35 R HA -0.156 4.184 4.340 0.000 0.000 0.238 35 R C 1.830 178.113 176.300 -0.028 0.000 1.136 35 R CA 1.233 57.289 56.100 -0.073 0.000 0.959 35 R CB -0.187 29.993 30.300 -0.201 0.000 0.856 35 R HN 0.342 nan 8.270 nan 0.000 0.437 36 K N -0.300 120.089 120.400 -0.019 0.000 2.404 36 K HA 0.074 4.394 4.320 0.000 0.000 0.194 36 K C 1.369 177.935 176.600 -0.057 0.000 1.023 36 K CA 0.366 56.635 56.287 -0.031 0.000 1.094 36 K CB 0.841 33.326 32.500 -0.024 0.000 0.841 36 K HN 0.210 nan 8.250 nan 0.000 0.523 37 G N 1.068 109.834 108.800 -0.056 0.000 3.189 37 G HA2 -0.078 3.882 3.960 0.000 0.000 0.225 37 G HA3 -0.078 3.882 3.960 0.000 0.000 0.225 37 G C -0.020 174.460 174.900 -0.699 0.000 1.159 37 G CA -0.391 44.520 45.100 -0.314 0.000 0.763 37 G HN 0.249 nan 8.290 nan 0.000 0.549 38 N N -0.638 117.847 118.700 -0.358 0.000 2.671 38 N HA -0.177 4.563 4.740 0.000 0.000 0.261 38 N C -0.180 175.095 175.510 -0.392 0.000 1.053 38 N CA 0.700 53.576 53.050 -0.291 0.000 0.732 38 N CB -1.052 37.293 38.487 -0.236 0.000 0.887 38 N HN 0.495 nan 8.380 nan 0.000 0.546 39 Y N -0.914 119.384 120.300 -0.005 0.000 2.535 39 Y HA 0.149 4.699 4.550 -0.000 0.000 0.266 39 Y C 1.437 177.337 175.900 -0.000 0.000 1.088 39 Y CA 0.823 58.923 58.100 -0.000 0.000 1.285 39 Y CB 0.662 39.124 38.460 0.003 0.000 1.166 39 Y HN 0.308 nan 8.280 nan 0.000 0.525 40 S N -1.870 113.907 115.700 0.129 0.000 2.578 40 S HA 0.225 4.695 4.470 0.000 0.000 0.272 40 S C 0.170 174.798 174.600 0.046 0.000 1.145 40 S CA -0.790 57.455 58.200 0.076 0.000 0.835 40 S CB 1.776 65.026 63.200 0.084 0.000 1.104 40 S HN -0.040 nan 8.310 nan 0.000 0.458 41 E N 1.024 121.242 120.200 0.031 0.000 2.110 41 E HA -0.042 4.308 4.350 0.000 0.000 0.193 41 E C 0.579 177.196 176.600 0.028 0.000 0.988 41 E CA 1.426 57.838 56.400 0.020 0.000 0.804 41 E CB 0.087 29.797 29.700 0.016 0.000 0.745 41 E HN 0.665 nan 8.360 nan 0.000 0.458 42 R N -1.576 118.948 120.500 0.040 0.000 2.698 42 R HA 0.608 4.948 4.340 0.000 0.000 0.275 42 R C -1.427 174.918 176.300 0.074 0.000 1.001 42 R CA -0.936 55.196 56.100 0.052 0.000 0.896 42 R CB 1.755 32.083 30.300 0.046 0.000 1.218 42 R HN -0.164 nan 8.270 nan 0.000 0.462 43 V N 1.612 121.593 119.914 0.112 0.000 2.384 43 V HA 0.481 4.601 4.120 0.000 0.000 0.287 43 V C 0.760 176.954 176.094 0.165 0.000 1.020 43 V CA -0.610 61.785 62.300 0.160 0.000 0.850 43 V CB 1.553 33.520 31.823 0.240 0.000 0.987 43 V HN 0.949 nan 8.190 nan 0.000 0.436 44 G N 2.815 111.669 108.800 0.090 0.000 2.554 44 G HA2 0.383 4.343 3.960 0.000 0.000 0.238 44 G HA3 0.383 4.343 3.960 0.000 0.000 0.238 44 G C 1.086 175.990 174.900 0.005 0.000 1.259 44 G CA 0.240 45.366 45.100 0.045 0.000 0.843 44 G HN 1.050 nan 8.290 nan 0.000 0.582 45 A N 1.308 124.108 122.820 -0.034 0.000 1.902 45 A HA 0.034 4.354 4.320 0.000 0.000 0.217 45 A C 2.576 180.120 177.584 -0.067 0.000 1.181 45 A CA 2.279 54.257 52.037 -0.098 0.000 0.623 45 A CB -0.798 18.162 19.000 -0.067 0.000 0.818 45 A HN 1.051 nan 8.150 nan 0.000 0.443 46 G N -0.906 107.888 108.800 -0.011 0.000 2.448 46 G HA2 0.130 4.090 3.960 0.000 0.000 0.218 46 G HA3 0.130 4.090 3.960 0.000 0.000 0.218 46 G C 1.655 176.595 174.900 0.068 0.000 1.135 46 G CA 1.204 46.322 45.100 0.030 0.000 0.784 46 G HN 0.746 nan 8.290 nan 0.000 0.543 47 A N 2.189 125.038 122.820 0.049 0.000 1.869 47 A HA -0.080 4.240 4.320 0.000 0.000 0.218 47 A C 1.015 178.658 177.584 0.099 0.000 1.203 47 A CA 2.180 54.256 52.037 0.065 0.000 0.638 47 A CB -1.348 17.682 19.000 0.050 0.000 0.831 47 A HN 0.410 nan 8.150 nan 0.000 0.450 48 P HA -0.085 nan 4.420 nan 0.000 0.220 48 P C 1.613 178.971 177.300 0.095 0.000 1.148 48 P CA 1.452 64.616 63.100 0.107 0.000 0.803 48 P CB -0.219 31.552 31.700 0.119 0.000 0.782 49 V N -0.626 119.332 119.914 0.073 0.000 2.244 49 V HA -0.253 3.867 4.120 0.000 0.000 0.244 49 V C 2.606 178.745 176.094 0.076 0.000 1.042 49 V CA 1.778 64.112 62.300 0.057 0.000 1.006 49 V CB -1.533 30.309 31.823 0.031 0.000 0.641 49 V HN -0.050 nan 8.190 nan 0.000 0.446 50 Y N 0.321 120.619 120.300 -0.003 0.000 2.053 50 Y HA -0.298 4.252 4.550 -0.000 0.000 0.277 50 Y C 2.314 178.212 175.900 -0.004 0.000 1.159 50 Y CA 2.190 60.284 58.100 -0.009 0.000 1.125 50 Y CB -0.531 37.921 38.460 -0.013 0.000 0.969 50 Y HN 0.207 nan 8.280 nan 0.000 0.492 51 L N 0.459 121.848 121.223 0.275 0.000 2.017 51 L HA -0.116 4.224 4.340 0.000 0.000 0.208 51 L C 2.378 179.316 176.870 0.114 0.000 1.073 51 L CA 2.321 57.265 54.840 0.173 0.000 0.745 51 L CB -1.498 40.622 42.059 0.103 0.000 0.894 51 L HN 0.230 nan 8.230 nan 0.000 0.432 52 A N -0.643 122.246 122.820 0.114 0.000 2.024 52 A HA -0.068 4.252 4.320 0.000 0.000 0.220 52 A C 2.402 180.008 177.584 0.037 0.000 1.164 52 A CA 1.789 53.906 52.037 0.133 0.000 0.643 52 A CB -1.030 18.065 19.000 0.158 0.000 0.806 52 A HN 0.622 nan 8.150 nan 0.000 0.451 53 A N -0.758 122.057 122.820 -0.010 0.000 1.898 53 A HA 0.119 4.439 4.320 0.000 0.000 0.214 53 A C 2.162 179.693 177.584 -0.088 0.000 1.183 53 A CA 1.400 53.386 52.037 -0.085 0.000 0.622 53 A CB -0.737 18.177 19.000 -0.144 0.000 0.824 53 A HN 0.339 nan 8.150 nan 0.000 0.444 54 V N 0.382 120.276 119.914 -0.033 0.000 2.407 54 V HA -0.256 3.864 4.120 0.000 0.000 0.248 54 V C 2.554 178.645 176.094 -0.005 0.000 1.055 54 V CA 1.929 64.252 62.300 0.039 0.000 1.049 54 V CB -0.812 31.081 31.823 0.116 0.000 0.662 54 V HN 0.552 nan 8.190 nan 0.000 0.455 55 L N -0.220 120.954 121.223 -0.081 0.000 2.027 55 L HA -0.200 4.140 4.340 0.000 0.000 0.206 55 L C 2.602 179.141 176.870 -0.552 0.000 1.074 55 L CA 2.087 56.823 54.840 -0.174 0.000 0.745 55 L CB -0.658 41.400 42.059 -0.002 0.000 0.898 55 L HN 0.384 nan 8.230 nan 0.000 0.433 56 E N -0.291 119.359 120.200 -0.915 0.000 2.085 56 E HA -0.309 4.041 4.350 0.000 0.000 0.194 56 E C 2.235 178.559 176.600 -0.459 0.000 0.994 56 E CA 1.629 57.340 56.400 -1.149 0.000 0.801 56 E CB -0.217 29.038 29.700 -0.740 0.000 0.743 56 E HN 0.448 nan 8.360 nan 0.000 0.453 57 Y N 1.034 121.140 120.300 -0.323 0.000 2.181 57 Y HA -0.191 4.359 4.550 0.000 0.000 0.288 57 Y C 1.889 177.701 175.900 -0.147 0.000 1.146 57 Y CA 1.651 59.638 58.100 -0.189 0.000 1.164 57 Y CB -0.350 38.024 38.460 -0.144 0.000 0.982 57 Y HN 0.039 nan 8.280 nan 0.000 0.515 58 L N -0.410 120.565 121.223 -0.415 0.000 2.056 58 L HA -0.194 4.146 4.340 0.000 0.000 0.207 58 L C 2.770 179.442 176.870 -0.330 0.000 1.078 58 L CA 1.991 56.580 54.840 -0.419 0.000 0.749 58 L CB -0.925 41.041 42.059 -0.156 0.000 0.901 58 L HN 0.408 nan 8.230 nan 0.000 0.433 59 T N -1.753 112.648 114.554 -0.256 0.000 2.857 59 T HA -0.071 4.279 4.350 0.000 0.000 0.266 59 T C 1.901 176.514 174.700 -0.145 0.000 1.048 59 T CA 0.976 62.992 62.100 -0.139 0.000 1.139 59 T CB -0.080 68.778 68.868 -0.017 0.000 0.874 59 T HN 0.289 nan 8.240 nan 0.000 0.455 60 A N 1.188 123.884 122.820 -0.206 0.000 1.933 60 A HA -0.011 4.309 4.320 0.000 0.000 0.218 60 A C 2.242 179.717 177.584 -0.181 0.000 1.175 60 A CA 1.982 53.931 52.037 -0.147 0.000 0.628 60 A CB -0.873 18.050 19.000 -0.127 0.000 0.814 60 A HN 0.593 nan 8.150 nan 0.000 0.444 61 E N -0.053 119.947 120.200 -0.332 0.000 2.150 61 E HA -0.112 4.238 4.350 0.000 0.000 0.193 61 E C 1.646 178.141 176.600 -0.175 0.000 0.985 61 E CA 1.219 57.430 56.400 -0.315 0.000 0.814 61 E CB -0.281 29.076 29.700 -0.571 0.000 0.752 61 E HN 0.663 nan 8.360 nan 0.000 0.466 62 I N -0.761 119.721 120.570 -0.147 0.000 2.703 62 I HA -0.055 4.115 4.170 0.000 0.000 0.259 62 I C 1.561 177.650 176.117 -0.045 0.000 1.151 62 I CA 0.405 61.658 61.300 -0.079 0.000 1.470 62 I CB 0.152 38.116 38.000 -0.061 0.000 1.112 62 I HN 0.101 nan 8.210 nan 0.000 0.437 63 L N 0.770 121.966 121.223 -0.045 0.000 2.201 63 L HA -0.159 4.181 4.340 0.000 0.000 0.212 63 L C 2.448 179.303 176.870 -0.026 0.000 1.105 63 L CA 0.968 55.796 54.840 -0.020 0.000 0.775 63 L CB -0.590 41.464 42.059 -0.009 0.000 0.913 63 L HN 0.302 nan 8.230 nan 0.000 0.440 64 E N 1.225 121.400 120.200 -0.041 0.000 2.017 64 E HA -0.213 4.137 4.350 0.000 0.000 0.193 64 E C 2.158 178.740 176.600 -0.030 0.000 0.997 64 E CA 1.637 58.017 56.400 -0.035 0.000 0.804 64 E CB -0.378 29.298 29.700 -0.041 0.000 0.757 64 E HN 0.351 nan 8.360 nan 0.000 0.448 65 L N -0.099 121.106 121.223 -0.031 0.000 2.083 65 L HA -0.117 4.223 4.340 0.000 0.000 0.209 65 L C 2.503 179.365 176.870 -0.014 0.000 1.083 65 L CA 1.130 55.958 54.840 -0.021 0.000 0.752 65 L CB -0.536 41.512 42.059 -0.019 0.000 0.899 65 L HN 0.238 nan 8.230 nan 0.000 0.433 66 A N 0.109 122.925 122.820 -0.006 0.000 1.929 66 A HA -0.022 4.298 4.320 0.000 0.000 0.216 66 A C 2.404 179.967 177.584 -0.035 0.000 1.176 66 A CA 1.323 53.370 52.037 0.016 0.000 0.628 66 A CB -1.010 18.018 19.000 0.046 0.000 0.816 66 A HN 0.412 nan 8.150 nan 0.000 0.444 67 G N 0.418 109.194 108.800 -0.041 0.000 2.418 67 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 67 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 67 G C 1.386 176.229 174.900 -0.095 0.000 1.158 67 G CA 1.114 46.173 45.100 -0.067 0.000 0.771 67 G HN 0.524 nan 8.290 nan 0.000 0.545 68 N N 1.510 120.171 118.700 -0.066 0.000 2.043 68 N HA -0.102 4.638 4.740 0.000 0.000 0.193 68 N C 2.515 177.974 175.510 -0.085 0.000 1.037 68 N CA 1.486 54.499 53.050 -0.062 0.000 0.851 68 N CB -0.811 37.654 38.487 -0.037 0.000 1.027 68 N HN 0.304 nan 8.380 nan 0.000 0.422 69 A N 1.015 123.787 122.820 -0.080 0.000 1.917 69 A HA -0.059 4.261 4.320 0.000 0.000 0.219 69 A C 2.370 179.816 177.584 -0.229 0.000 1.182 69 A CA 2.206 54.197 52.037 -0.078 0.000 0.633 69 A CB -0.935 18.068 19.000 0.006 0.000 0.819 69 A HN 0.352 nan 8.150 nan 0.000 0.448 70 A N -0.297 122.236 122.820 -0.478 0.000 1.902 70 A HA -0.146 4.174 4.320 0.000 0.000 0.217 70 A C 2.198 179.588 177.584 -0.323 0.000 1.181 70 A CA 1.981 53.525 52.037 -0.822 0.000 0.623 70 A CB -0.431 18.133 19.000 -0.726 0.000 0.818 70 A HN 0.562 nan 8.150 nan 0.000 0.443 71 R N 0.086 120.471 120.500 -0.192 0.000 2.092 71 R HA -0.117 4.223 4.340 0.000 0.000 0.231 71 R C 1.258 177.513 176.300 -0.074 0.000 1.119 71 R CA 1.775 57.812 56.100 -0.104 0.000 0.970 71 R CB -0.382 29.874 30.300 -0.072 0.000 0.864 71 R HN 0.422 nan 8.270 nan 0.000 0.440 72 D N -0.183 120.175 120.400 -0.071 0.000 2.263 72 D HA -0.150 4.490 4.640 0.000 0.000 0.208 72 D C 0.716 177.002 176.300 -0.024 0.000 0.971 72 D CA 1.058 55.036 54.000 -0.037 0.000 0.867 72 D CB -0.188 40.597 40.800 -0.024 0.000 0.929 72 D HN 0.296 nan 8.370 nan 0.000 0.492 73 N N 0.599 119.278 118.700 -0.036 0.000 2.235 73 N HA -0.035 4.705 4.740 0.000 0.000 0.209 73 N C -0.619 174.892 175.510 0.002 0.000 1.122 73 N CA -0.108 52.946 53.050 0.006 0.000 0.845 73 N CB -0.048 38.479 38.487 0.067 0.000 1.004 73 N HN -0.176 nan 8.380 nan 0.000 0.499 74 K N 0.071 120.458 120.400 -0.022 0.000 3.148 74 K HA -0.184 4.136 4.320 0.000 0.000 0.267 74 K C -0.947 175.648 176.600 -0.008 0.000 0.996 74 K CA 0.717 56.995 56.287 -0.015 0.000 0.737 74 K CB -0.956 31.543 32.500 -0.003 0.000 1.308 74 K HN 0.244 nan 8.250 nan 0.000 0.470 75 K N -0.319 120.064 120.400 -0.028 0.000 2.371 75 K HA 0.253 4.573 4.320 0.000 0.000 0.251 75 K C 1.060 177.639 176.600 -0.035 0.000 0.934 75 K CA -0.383 55.902 56.287 -0.003 0.000 0.798 75 K CB 1.834 34.368 32.500 0.057 0.000 1.204 75 K HN 0.188 nan 8.250 nan 0.000 0.427 76 T N -1.767 112.783 114.554 -0.006 0.000 3.040 76 T HA 0.116 4.466 4.350 0.000 0.000 0.250 76 T C 0.605 175.306 174.700 0.002 0.000 1.058 76 T CA 0.026 62.118 62.100 -0.013 0.000 0.988 76 T CB 0.318 69.184 68.868 -0.004 0.000 0.993 76 T HN 0.441 nan 8.240 nan 0.000 0.519 77 R N 0.945 121.465 120.500 0.033 0.000 2.437 77 R HA 0.583 4.923 4.340 0.000 0.000 0.310 77 R C -0.883 175.500 176.300 0.138 0.000 0.955 77 R CA -0.913 55.225 56.100 0.062 0.000 0.851 77 R CB 0.871 31.207 30.300 0.060 0.000 1.161 77 R HN 0.293 nan 8.270 nan 0.000 0.446 78 I N 6.988 127.637 120.570 0.131 0.000 2.533 78 I HA 0.131 4.301 4.170 0.000 0.000 0.284 78 I C 0.543 176.793 176.117 0.221 0.000 1.109 78 I CA -0.006 61.455 61.300 0.268 0.000 1.412 78 I CB 0.620 38.701 38.000 0.135 0.000 1.396 78 I HN 0.566 nan 8.210 nan 0.000 0.543 79 I N 4.266 124.955 120.570 0.198 0.000 2.957 79 I HA 0.485 4.655 4.170 0.000 0.000 0.310 79 I C -2.277 173.753 176.117 -0.144 0.000 1.063 79 I CA -2.398 58.850 61.300 -0.088 0.000 1.033 79 I CB 1.439 39.315 38.000 -0.206 0.000 1.230 79 I HN 0.219 nan 8.210 nan 0.000 0.447 80 P HA -0.251 nan 4.420 nan 0.000 0.218 80 P C 1.515 178.757 177.300 -0.096 0.000 1.154 80 P CA 1.957 65.014 63.100 -0.071 0.000 0.872 80 P CB -0.053 31.614 31.700 -0.056 0.000 0.790 81 R N -0.831 119.561 120.500 -0.181 0.000 2.096 81 R HA -0.183 4.157 4.340 0.000 0.000 0.235 81 R C 2.077 178.316 176.300 -0.100 0.000 1.127 81 R CA 1.765 57.770 56.100 -0.158 0.000 0.968 81 R CB -1.152 29.031 30.300 -0.195 0.000 0.861 81 R HN 0.330 nan 8.270 nan 0.000 0.440 82 H N -0.209 118.859 119.070 -0.002 0.000 2.389 82 H HA -0.038 4.518 4.556 0.000 0.000 0.299 82 H C 1.973 177.298 175.328 -0.005 0.000 1.081 82 H CA 1.486 57.532 56.048 -0.003 0.000 1.345 82 H CB 0.005 29.765 29.762 -0.003 0.000 1.393 82 H HN 0.136 nan 8.280 nan 0.000 0.520 83 L N 0.412 121.689 121.223 0.090 0.000 2.046 83 L HA -0.200 4.140 4.340 0.000 0.000 0.208 83 L C 2.642 179.528 176.870 0.027 0.000 1.077 83 L CA 0.917 55.786 54.840 0.048 0.000 0.747 83 L CB -0.305 41.770 42.059 0.027 0.000 0.896 83 L HN 0.371 nan 8.230 nan 0.000 0.432 84 Q N 0.148 119.957 119.800 0.015 0.000 2.020 84 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 84 Q C 2.401 178.411 176.000 0.016 0.000 0.982 84 Q CA 1.594 57.402 55.803 0.008 0.000 0.838 84 Q CB -0.303 28.433 28.738 -0.003 0.000 0.899 84 Q HN 0.513 nan 8.270 nan 0.000 0.423 85 L N 0.011 121.251 121.223 0.028 0.000 1.971 85 L HA -0.269 4.071 4.340 0.000 0.000 0.215 85 L C 2.559 179.445 176.870 0.027 0.000 1.072 85 L CA 1.465 56.325 54.840 0.033 0.000 0.758 85 L CB -0.859 41.235 42.059 0.058 0.000 0.889 85 L HN 0.169 nan 8.230 nan 0.000 0.433 86 A N 0.425 123.264 122.820 0.032 0.000 1.859 86 A HA -0.242 4.078 4.320 0.000 0.000 0.217 86 A C 2.192 179.781 177.584 0.007 0.000 1.198 86 A CA 2.103 54.151 52.037 0.017 0.000 0.629 86 A CB -0.882 18.128 19.000 0.017 0.000 0.830 86 A HN 0.370 nan 8.150 nan 0.000 0.446 87 I N -0.916 119.658 120.570 0.007 0.000 2.127 87 I HA -0.268 3.902 4.170 0.000 0.000 0.241 87 I C 2.537 178.656 176.117 0.004 0.000 1.075 87 I CA 1.405 62.707 61.300 0.002 0.000 1.334 87 I CB -0.360 37.642 38.000 0.002 0.000 1.040 87 I HN 0.205 nan 8.210 nan 0.000 0.405 88 R N 0.733 121.237 120.500 0.006 0.000 2.237 88 R HA -0.027 4.313 4.340 0.000 0.000 0.219 88 R C 1.354 177.657 176.300 0.006 0.000 1.080 88 R CA 0.680 56.784 56.100 0.006 0.000 0.995 88 R CB -0.987 29.316 30.300 0.006 0.000 0.875 88 R HN 0.454 nan 8.270 nan 0.000 0.462 89 N N 0.955 119.659 118.700 0.007 0.000 2.336 89 N HA -0.055 4.685 4.740 0.000 0.000 0.189 89 N C -0.632 174.881 175.510 0.005 0.000 1.113 89 N CA 0.253 53.307 53.050 0.007 0.000 0.858 89 N CB 0.312 38.804 38.487 0.008 0.000 0.970 89 N HN 0.160 nan 8.380 nan 0.000 0.471 90 D N 0.452 120.854 120.400 0.004 0.000 2.441 90 D HA 0.087 4.727 4.640 0.000 0.000 0.231 90 D C 1.039 177.341 176.300 0.005 0.000 1.073 90 D CA -0.341 53.661 54.000 0.003 0.000 0.850 90 D CB 1.245 42.045 40.800 -0.001 0.000 1.062 90 D HN -0.047 nan 8.370 nan 0.000 0.524 91 E N 2.550 122.753 120.200 0.006 0.000 2.136 91 E HA -0.322 4.028 4.350 0.000 0.000 0.208 91 E C 0.880 177.485 176.600 0.008 0.000 1.035 91 E CA 1.678 58.082 56.400 0.007 0.000 0.838 91 E CB 0.342 30.047 29.700 0.008 0.000 0.748 91 E HN 0.654 nan 8.360 nan 0.000 0.459 92 E N -0.072 120.134 120.200 0.010 0.000 2.051 92 E HA -0.118 4.232 4.350 0.000 0.000 0.189 92 E C 2.398 179.003 176.600 0.010 0.000 0.979 92 E CA 0.685 57.093 56.400 0.013 0.000 0.803 92 E CB -0.059 29.653 29.700 0.020 0.000 0.761 92 E HN 0.310 nan 8.360 nan 0.000 0.451 93 L N 1.390 122.615 121.223 0.004 0.000 2.042 93 L HA -0.223 4.117 4.340 0.000 0.000 0.210 93 L C 2.435 179.306 176.870 0.002 0.000 1.076 93 L CA 1.162 56.001 54.840 -0.002 0.000 0.749 93 L CB -0.530 41.523 42.059 -0.011 0.000 0.893 93 L HN 0.179 nan 8.230 nan 0.000 0.432 94 N N 0.192 118.894 118.700 0.003 0.000 2.166 94 N HA -0.222 4.518 4.740 0.000 0.000 0.186 94 N C 1.881 177.394 175.510 0.006 0.000 1.019 94 N CA 1.243 54.295 53.050 0.004 0.000 0.856 94 N CB 0.006 38.496 38.487 0.005 0.000 0.993 94 N HN 0.008 nan 8.380 nan 0.000 0.426 95 K N 0.555 120.959 120.400 0.007 0.000 2.002 95 K HA -0.092 4.228 4.320 0.000 0.000 0.209 95 K C 1.931 178.537 176.600 0.009 0.000 1.048 95 K CA 0.833 57.125 56.287 0.009 0.000 0.930 95 K CB -0.890 31.616 32.500 0.010 0.000 0.714 95 K HN 0.303 nan 8.250 nan 0.000 0.438 96 L N 0.959 122.188 121.223 0.010 0.000 2.079 96 L HA -0.090 4.250 4.340 0.000 0.000 0.210 96 L C 1.383 178.258 176.870 0.009 0.000 1.081 96 L CA 1.587 56.433 54.840 0.011 0.000 0.752 96 L CB -0.102 41.964 42.059 0.011 0.000 0.896 96 L HN 0.128 nan 8.230 nan 0.000 0.433 97 L N -0.862 120.365 121.223 0.007 0.000 3.094 97 L HA 0.306 4.646 4.340 0.000 0.000 0.254 97 L C 1.775 178.649 176.870 0.007 0.000 1.298 97 L CA 0.179 55.024 54.840 0.007 0.000 1.050 97 L CB -0.210 41.852 42.059 0.005 0.000 1.420 97 L HN 0.194 nan 8.230 nan 0.000 0.548 98 G N 0.164 108.968 108.800 0.007 0.000 2.443 98 G HA2 -0.137 3.823 3.960 0.000 0.000 0.219 98 G HA3 -0.137 3.823 3.960 0.000 0.000 0.219 98 G C 1.307 176.211 174.900 0.006 0.000 1.131 98 G CA 0.217 45.321 45.100 0.007 0.000 0.775 98 G HN 0.180 nan 8.290 nan 0.000 0.547 99 R N 0.023 120.528 120.500 0.008 0.000 2.791 99 R HA 0.435 4.775 4.340 0.000 0.000 0.357 99 R C -0.829 175.476 176.300 0.008 0.000 1.173 99 R CA -0.255 55.849 56.100 0.008 0.000 1.060 99 R CB 0.225 30.530 30.300 0.008 0.000 1.406 99 R HN 0.187 nan 8.270 nan 0.000 0.580 100 V N 0.204 120.123 119.914 0.007 0.000 2.914 100 V HA 0.523 4.643 4.120 0.000 0.000 0.314 100 V C -0.071 176.026 176.094 0.005 0.000 1.084 100 V CA -0.791 61.514 62.300 0.007 0.000 0.963 100 V CB 2.584 34.412 31.823 0.008 0.000 1.025 100 V HN 0.339 nan 8.190 nan 0.000 0.432 101 T N 2.687 117.244 114.554 0.005 0.000 2.848 101 T HA 0.634 4.984 4.350 0.000 0.000 0.285 101 T C -0.901 173.800 174.700 0.001 0.000 0.995 101 T CA -0.624 61.477 62.100 0.002 0.000 0.970 101 T CB 1.163 70.032 68.868 0.001 0.000 0.976 101 T HN 0.312 nan 8.240 nan 0.000 0.441 102 I N 3.739 124.309 120.570 -0.001 0.000 2.291 102 I HA 0.398 4.568 4.170 0.000 0.000 0.292 102 I C 1.252 177.364 176.117 -0.007 0.000 1.064 102 I CA -0.791 60.507 61.300 -0.003 0.000 1.269 102 I CB -0.100 37.897 38.000 -0.005 0.000 1.418 102 I HN 0.960 nan 8.210 nan 0.000 0.485 103 A N 6.706 129.522 122.820 -0.007 0.000 2.540 103 A HA 0.086 4.406 4.320 0.000 0.000 0.239 103 A C 1.019 178.594 177.584 -0.016 0.000 1.061 103 A CA 0.156 52.188 52.037 -0.009 0.000 0.758 103 A CB 0.100 19.096 19.000 -0.007 0.000 0.991 103 A HN 0.794 nan 8.150 nan 0.000 0.502 104 Q N 0.114 119.902 119.800 -0.019 0.000 2.494 104 Q HA -0.202 4.138 4.340 0.000 0.000 0.266 104 Q C 1.007 176.985 176.000 -0.036 0.000 1.053 104 Q CA 1.307 57.094 55.803 -0.027 0.000 1.029 104 Q CB -2.001 26.718 28.738 -0.031 0.000 1.423 104 Q HN 1.254 nan 8.270 nan 0.000 0.516 105 G N -0.804 107.979 108.800 -0.028 0.000 2.656 105 G HA2 0.365 4.325 3.960 0.000 0.000 0.211 105 G HA3 0.365 4.325 3.960 0.000 0.000 0.211 105 G C 0.862 175.746 174.900 -0.026 0.000 1.137 105 G CA 1.036 46.118 45.100 -0.030 0.000 0.802 105 G HN 0.908 nan 8.290 nan 0.000 0.527 106 G N -0.878 107.911 108.800 -0.019 0.000 2.697 106 G HA2 0.109 4.069 3.960 0.000 0.000 0.240 106 G HA3 0.109 4.069 3.960 0.000 0.000 0.240 106 G C 0.089 174.984 174.900 -0.009 0.000 1.346 106 G CA 0.573 45.665 45.100 -0.014 0.000 0.887 106 G HN 1.516 nan 8.290 nan 0.000 0.569 107 V N -2.709 117.202 119.914 -0.005 0.000 3.155 107 V HA 0.855 4.975 4.120 0.000 0.000 0.313 107 V C 0.704 176.799 176.094 0.001 0.000 1.162 107 V CA -1.320 60.979 62.300 -0.002 0.000 1.048 107 V CB 1.732 33.554 31.823 -0.001 0.000 1.092 107 V HN 1.048 nan 8.190 nan 0.000 0.447 108 L N 2.958 124.183 121.223 0.003 0.000 2.331 108 L HA 0.428 4.768 4.340 0.000 0.000 0.278 108 L C -1.904 174.969 176.870 0.005 0.000 1.106 108 L CA -1.502 53.341 54.840 0.005 0.000 0.824 108 L CB 1.079 43.142 42.059 0.006 0.000 1.142 108 L HN 0.596 nan 8.230 nan 0.000 0.443 109 P HA 0.041 nan 4.420 nan 0.000 0.263 109 P C -1.060 176.243 177.300 0.004 0.000 1.195 109 P CA 0.060 63.163 63.100 0.005 0.000 0.762 109 P CB 0.609 32.313 31.700 0.006 0.000 0.799 110 N N 3.197 121.899 118.700 0.003 0.000 2.976 110 N HA 0.232 4.972 4.740 0.000 0.000 0.249 110 N C -1.685 173.827 175.510 0.003 0.000 1.258 110 N CA -0.327 52.725 53.050 0.003 0.000 0.864 110 N CB 0.361 38.850 38.487 0.003 0.000 1.551 110 N HN 0.194 nan 8.380 nan 0.000 0.607 111 I N 2.357 122.928 120.570 0.002 0.000 2.339 111 I HA 0.290 4.460 4.170 0.000 0.000 0.290 111 I C 0.123 176.241 176.117 0.002 0.000 0.994 111 I CA -0.931 60.371 61.300 0.002 0.000 1.191 111 I CB 1.543 39.544 38.000 0.002 0.000 1.343 111 I HN 0.325 nan 8.210 nan 0.000 0.458 112 Q N 4.620 124.421 119.800 0.002 0.000 2.247 112 Q HA 0.049 4.389 4.340 0.000 0.000 0.288 112 Q C 1.175 177.176 176.000 0.002 0.000 1.079 112 Q CA 0.099 55.903 55.803 0.002 0.000 0.932 112 Q CB 0.923 29.662 28.738 0.002 0.000 1.133 112 Q HN 0.878 nan 8.270 nan 0.000 0.377 113 A N 4.200 127.021 122.820 0.002 0.000 1.909 113 A HA -0.262 4.058 4.320 0.000 0.000 0.221 113 A C 1.840 179.425 177.584 0.002 0.000 1.223 113 A CA 2.430 54.468 52.037 0.002 0.000 0.658 113 A CB -0.827 18.174 19.000 0.002 0.000 0.831 113 A HN 0.599 nan 8.150 nan 0.000 0.462 114 V N -0.212 119.703 119.914 0.001 0.000 2.944 114 V HA -0.239 3.881 4.120 0.000 0.000 0.265 114 V C 2.150 178.245 176.094 0.001 0.000 1.125 114 V CA 1.792 64.093 62.300 0.001 0.000 1.145 114 V CB -0.992 30.831 31.823 0.001 0.000 0.725 114 V HN 0.546 nan 8.190 nan 0.000 0.510 115 L N -1.024 120.200 121.223 0.001 0.000 2.477 115 L HA 0.199 4.539 4.340 0.000 0.000 0.220 115 L C 0.915 177.786 176.870 0.001 0.000 1.106 115 L CA 0.185 55.026 54.840 0.001 0.000 0.851 115 L CB -0.105 41.955 42.059 0.001 0.000 0.994 115 L HN 0.251 nan 8.230 nan 0.000 0.462 116 L N 0.841 122.065 121.223 0.001 0.000 2.439 116 L HA 0.162 4.502 4.340 0.000 0.000 0.269 116 L C -1.781 175.090 176.870 0.001 0.000 1.179 116 L CA -1.874 52.967 54.840 0.001 0.000 0.828 116 L CB -0.394 41.666 42.059 0.001 0.000 1.106 116 L HN -0.153 nan 8.230 nan 0.000 0.467 117 P HA 0.022 nan 4.420 nan 0.000 0.264 117 P C -0.624 176.676 177.300 0.001 0.000 1.183 117 P CA 0.155 63.255 63.100 0.001 0.000 0.763 117 P CB 0.531 32.231 31.700 0.001 0.000 0.807 118 K N 0.000 120.401 120.400 0.001 0.000 2.780 118 K HA 0.000 4.320 4.320 0.000 0.000 0.191 118 K CA 0.000 56.288 56.287 0.001 0.000 0.838 118 K CB 0.000 32.501 32.500 0.001 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543