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 1bcp_1_J DATA FIRST_RESID 1 DATA SEQUENCE DVPYVLVKTN MVVTSVAMKP YEVTPTRMLV cGIAAKLGAA ASSPDAHVPF DATA SEQUENCE cFGKDLKRPG SSPMEVMLRA VFMQQRPLRM FLGPKQLTFE GKPALELIRM DATA SEQUENCE VEcSGKQDcP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.297 176.300 -0.004 0.000 2.045 1 D CA 0.000 54.009 54.000 0.014 0.000 0.868 1 D CB 0.000 40.814 40.800 0.024 0.000 0.688 2 V N -1.942 117.960 119.914 -0.020 0.000 3.046 2 V HA 0.667 4.787 4.120 0.000 0.000 0.316 2 V C -2.014 174.053 176.094 -0.045 0.000 1.104 2 V CA -1.551 60.710 62.300 -0.065 0.000 1.006 2 V CB 1.390 33.135 31.823 -0.130 0.000 1.058 2 V HN 0.422 nan 8.190 nan 0.000 0.440 3 P HA 0.036 nan 4.420 nan 0.000 0.214 3 P C -0.373 177.015 177.300 0.146 0.000 1.162 3 P CA 1.439 64.582 63.100 0.072 0.000 0.879 3 P CB -0.131 31.677 31.700 0.181 0.000 0.786 4 Y N -4.370 115.944 120.300 0.024 0.000 2.634 4 Y HA 0.616 5.166 4.550 0.001 0.000 0.340 4 Y C -0.472 175.449 175.900 0.035 0.000 1.058 4 Y CA -2.207 55.910 58.100 0.029 0.000 1.081 4 Y CB 0.185 38.660 38.460 0.024 0.000 1.295 4 Y HN -0.435 nan 8.280 nan 0.000 0.487 5 V N 3.856 123.890 119.914 0.199 0.000 2.599 5 V HA 0.041 4.162 4.120 0.000 0.000 0.300 5 V C -0.119 176.047 176.094 0.119 0.000 1.034 5 V CA -0.080 62.301 62.300 0.135 0.000 1.115 5 V CB 0.123 32.065 31.823 0.198 0.000 0.934 5 V HN 0.450 nan 8.190 nan 0.000 0.485 6 L N 6.138 127.362 121.223 0.003 0.000 2.322 6 L HA 0.571 4.911 4.340 0.000 0.000 0.279 6 L C -0.021 176.793 176.870 -0.093 0.000 1.036 6 L CA -0.511 54.309 54.840 -0.034 0.000 0.807 6 L CB 1.242 43.246 42.059 -0.091 0.000 1.226 6 L HN 0.302 nan 8.230 nan 0.000 0.433 7 V N 3.320 123.128 119.914 -0.176 0.000 2.398 7 V HA 0.481 4.601 4.120 0.000 0.000 0.286 7 V C 0.108 176.043 176.094 -0.264 0.000 1.026 7 V CA -0.770 61.277 62.300 -0.421 0.000 0.868 7 V CB 1.897 33.394 31.823 -0.544 0.000 0.982 7 V HN 0.682 nan 8.190 nan 0.000 0.443 8 K N 2.801 123.049 120.400 -0.252 0.000 2.378 8 K HA 0.655 4.975 4.320 0.000 0.000 0.252 8 K C -0.381 176.128 176.600 -0.153 0.000 0.931 8 K CA -0.622 55.570 56.287 -0.158 0.000 0.794 8 K CB 2.469 34.901 32.500 -0.114 0.000 1.181 8 K HN 0.812 nan 8.250 nan 0.000 0.425 9 T N -1.069 113.418 114.554 -0.110 0.000 2.940 9 T HA 0.300 4.650 4.350 0.000 0.000 0.288 9 T C 0.326 174.992 174.700 -0.056 0.000 1.033 9 T CA -0.728 61.321 62.100 -0.085 0.000 1.033 9 T CB 0.787 69.612 68.868 -0.072 0.000 1.079 9 T HN 0.663 nan 8.240 nan 0.000 0.496 10 N N 0.527 119.203 118.700 -0.040 0.000 2.740 10 N HA -0.111 4.629 4.740 0.000 0.000 0.248 10 N C -0.709 174.790 175.510 -0.019 0.000 1.062 10 N CA 0.495 53.532 53.050 -0.023 0.000 0.704 10 N CB -0.972 37.505 38.487 -0.017 0.000 0.968 10 N HN 0.608 nan 8.380 nan 0.000 0.547 11 M N 0.326 119.907 119.600 -0.030 0.000 2.318 11 M HA 0.408 4.888 4.480 0.000 0.000 0.347 11 M C 0.457 176.758 176.300 0.001 0.000 1.175 11 M CA -0.689 54.597 55.300 -0.024 0.000 1.075 11 M CB 1.533 34.094 32.600 -0.065 0.000 1.614 11 M HN -0.163 nan 8.290 nan 0.000 0.456 12 V N 3.637 123.572 119.914 0.036 0.000 2.407 12 V HA 0.337 4.457 4.120 0.000 0.000 0.291 12 V C -0.077 176.085 176.094 0.114 0.000 1.018 12 V CA -1.012 61.332 62.300 0.073 0.000 0.842 12 V CB 1.764 33.634 31.823 0.078 0.000 0.996 12 V HN 0.638 nan 8.190 nan 0.000 0.426 13 V N 4.828 124.829 119.914 0.145 0.000 2.529 13 V HA 0.150 4.271 4.120 0.000 0.000 0.292 13 V C 1.359 177.571 176.094 0.198 0.000 1.028 13 V CA 0.994 63.409 62.300 0.191 0.000 1.074 13 V CB 0.938 32.890 31.823 0.214 0.000 0.958 13 V HN 1.096 nan 8.190 nan 0.000 0.481 14 T N -0.360 114.263 114.554 0.115 0.000 3.043 14 T HA 0.310 4.660 4.350 0.000 0.000 0.272 14 T C 0.373 175.078 174.700 0.009 0.000 0.990 14 T CA 0.342 62.524 62.100 0.137 0.000 0.897 14 T CB 0.403 69.352 68.868 0.135 0.000 1.111 14 T HN 0.678 nan 8.240 nan 0.000 0.529 15 S N -0.205 115.358 115.700 -0.228 0.000 2.588 15 S HA 0.750 5.221 4.470 0.000 0.000 0.269 15 S C -1.718 172.567 174.600 -0.525 0.000 1.157 15 S CA -0.437 57.591 58.200 -0.287 0.000 0.824 15 S CB 1.741 64.879 63.200 -0.104 0.000 1.126 15 S HN 0.275 nan 8.310 nan 0.000 0.464 16 V N 0.668 120.287 119.914 -0.492 0.000 3.202 16 V HA 1.084 5.204 4.120 0.000 0.000 0.306 16 V C -0.189 175.692 176.094 -0.355 0.000 1.283 16 V CA -0.170 61.824 62.300 -0.511 0.000 1.065 16 V CB 1.413 32.915 31.823 -0.534 0.000 1.079 16 V HN 1.725 nan 8.190 nan 0.000 0.448 17 A N 1.309 123.908 122.820 -0.368 0.000 2.522 17 A HA 0.835 5.155 4.320 0.000 0.000 0.294 17 A C -1.719 175.703 177.584 -0.269 0.000 1.001 17 A CA -0.533 51.356 52.037 -0.247 0.000 0.642 17 A CB 1.309 20.207 19.000 -0.171 0.000 1.326 17 A HN 0.714 nan 8.150 nan 0.000 0.435 18 M N 0.650 120.161 119.600 -0.149 0.000 2.550 18 M HA 0.650 5.130 4.480 0.000 0.000 0.292 18 M C -0.410 175.850 176.300 -0.067 0.000 1.221 18 M CA -0.546 54.669 55.300 -0.143 0.000 0.873 18 M CB 2.923 35.463 32.600 -0.100 0.000 1.727 18 M HN 0.872 nan 8.290 nan 0.000 0.459 19 K N -0.189 120.171 120.400 -0.068 0.000 2.614 19 K HA 0.774 5.094 4.320 0.000 0.000 0.293 19 K C -3.369 173.214 176.600 -0.027 0.000 1.045 19 K CA -1.620 54.654 56.287 -0.022 0.000 0.880 19 K CB 1.289 33.799 32.500 0.016 0.000 1.552 19 K HN 0.189 nan 8.250 nan 0.000 0.404 20 P HA 0.132 nan 4.420 nan 0.000 0.278 20 P C -1.466 175.866 177.300 0.054 0.000 1.266 20 P CA -0.506 62.614 63.100 0.033 0.000 0.807 20 P CB 0.193 31.921 31.700 0.045 0.000 1.094 21 Y N 1.388 121.686 120.300 -0.003 0.000 2.486 21 Y HA 0.067 4.617 4.550 0.000 0.000 0.348 21 Y C 1.075 176.978 175.900 0.005 0.000 1.000 21 Y CA -0.444 57.657 58.100 0.002 0.000 1.253 21 Y CB -0.181 38.283 38.460 0.006 0.000 1.140 21 Y HN 0.401 nan 8.280 nan 0.000 0.526 22 E N 2.717 123.111 120.200 0.323 0.000 2.401 22 E HA -0.168 4.182 4.350 0.000 0.000 0.204 22 E C 1.178 177.910 176.600 0.219 0.000 1.036 22 E CA 1.363 57.895 56.400 0.219 0.000 0.856 22 E CB -0.131 29.651 29.700 0.137 0.000 0.770 22 E HN 0.460 nan 8.360 nan 0.000 0.527 23 V N -0.696 119.391 119.914 0.288 0.000 3.392 23 V HA 0.097 4.217 4.120 0.000 0.000 0.285 23 V C -0.499 175.492 176.094 -0.171 0.000 1.582 23 V CA 0.600 62.899 62.300 -0.002 0.000 1.034 23 V CB 1.061 32.851 31.823 -0.055 0.000 0.846 23 V HN 0.177 nan 8.190 nan 0.000 0.431 24 T N 2.295 116.719 114.554 -0.216 0.000 2.841 24 T HA 0.404 4.755 4.350 0.000 0.000 0.285 24 T C -2.234 172.457 174.700 -0.015 0.000 0.991 24 T CA -1.178 60.800 62.100 -0.203 0.000 0.966 24 T CB 1.951 70.578 68.868 -0.401 0.000 0.962 24 T HN 0.044 nan 8.240 nan 0.000 0.438 25 P HA 0.105 nan 4.420 nan 0.000 0.245 25 P C 0.635 177.946 177.300 0.019 0.000 1.212 25 P CA 0.279 63.387 63.100 0.013 0.000 0.774 25 P CB 0.115 31.815 31.700 -0.001 0.000 0.999 26 T N -1.648 112.914 114.554 0.014 0.000 3.040 26 T HA 0.224 4.574 4.350 0.000 0.000 0.266 26 T C 0.821 175.556 174.700 0.059 0.000 1.005 26 T CA -0.074 62.040 62.100 0.023 0.000 0.906 26 T CB 0.684 69.552 68.868 0.001 0.000 1.082 26 T HN 0.095 nan 8.240 nan 0.000 0.531 27 R N 0.804 121.368 120.500 0.106 0.000 2.885 27 R HA 0.847 5.187 4.340 0.000 0.000 0.260 27 R C -1.072 175.353 176.300 0.209 0.000 1.107 27 R CA -0.885 55.327 56.100 0.187 0.000 0.978 27 R CB 1.950 32.445 30.300 0.324 0.000 1.227 27 R HN 0.231 nan 8.270 nan 0.000 0.473 28 M N -0.582 119.108 119.600 0.151 0.000 2.732 28 M HA 0.482 4.962 4.480 0.000 0.000 0.272 28 M C -1.814 174.443 176.300 -0.072 0.000 1.203 28 M CA -1.005 54.321 55.300 0.044 0.000 0.841 28 M CB 1.746 34.358 32.600 0.019 0.000 1.685 28 M HN 0.346 nan 8.290 nan 0.000 0.492 29 L N 1.079 122.199 121.223 -0.172 0.000 2.334 29 L HA 0.907 5.247 4.340 0.000 0.000 0.270 29 L C -0.851 175.814 176.870 -0.341 0.000 1.018 29 L CA -1.431 53.241 54.840 -0.280 0.000 0.811 29 L CB 1.892 43.754 42.059 -0.329 0.000 1.271 29 L HN 0.566 nan 8.230 nan 0.000 0.443 30 V N 0.877 120.447 119.914 -0.573 0.000 2.376 30 V HA 0.355 4.475 4.120 0.000 0.000 0.287 30 V C -0.118 175.449 176.094 -0.879 0.000 1.015 30 V CA -0.345 61.537 62.300 -0.697 0.000 0.834 30 V CB 1.380 32.642 31.823 -0.935 0.000 1.001 30 V HN 0.896 nan 8.190 nan 0.000 0.428 31 c N 3.094 121.202 118.600 -0.821 0.000 2.564 31 c HA 1.070 5.640 4.570 0.000 0.000 0.381 31 c C 1.000 174.317 174.090 -1.289 0.000 1.297 31 c CA -0.084 55.565 56.329 -1.135 0.000 1.846 31 c CB 1.538 43.120 42.510 -1.546 0.000 2.198 31 c HN 1.060 nan 8.230 nan 0.000 0.507 32 G N -0.448 107.300 108.800 -1.753 0.000 2.634 32 G HA2 0.675 4.635 3.960 0.000 0.000 0.309 32 G HA3 0.675 4.635 3.960 0.000 0.000 0.309 32 G C -2.122 172.158 174.900 -1.032 0.000 1.299 32 G CA -0.192 44.035 45.100 -1.455 0.000 0.798 32 G HN 0.484 nan 8.290 nan 0.000 0.490 33 I N 0.715 121.081 120.570 -0.340 0.000 2.627 33 I HA 0.602 4.772 4.170 0.000 0.000 0.288 33 I C -0.127 176.173 176.117 0.305 0.000 1.202 33 I CA -0.715 60.626 61.300 0.069 0.000 1.050 33 I CB 1.120 39.162 38.000 0.069 0.000 1.264 33 I HN 0.862 nan 8.210 nan 0.000 0.429 34 A N 4.871 127.930 122.820 0.398 0.000 2.337 34 A HA 0.999 5.319 4.320 0.000 0.000 0.331 34 A C -0.623 177.052 177.584 0.151 0.000 1.137 34 A CA -0.488 51.695 52.037 0.243 0.000 0.807 34 A CB 1.838 20.894 19.000 0.092 0.000 1.250 34 A HN 0.855 nan 8.150 nan 0.000 0.468 35 A N 1.199 124.081 122.820 0.103 0.000 2.414 35 A HA 0.691 5.011 4.320 0.000 0.000 0.306 35 A C -0.433 177.172 177.584 0.035 0.000 1.054 35 A CA -0.658 51.425 52.037 0.077 0.000 0.724 35 A CB 1.056 20.118 19.000 0.104 0.000 1.267 35 A HN 0.823 nan 8.150 nan 0.000 0.418 36 K N 2.555 122.960 120.400 0.009 0.000 2.227 36 K HA 0.506 4.827 4.320 0.000 0.000 0.280 36 K C -0.769 175.833 176.600 0.004 0.000 1.041 36 K CA -0.517 55.767 56.287 -0.004 0.000 0.905 36 K CB 0.233 32.719 32.500 -0.024 0.000 1.068 36 K HN 0.630 nan 8.250 nan 0.000 0.470 37 L N 3.467 124.694 121.223 0.008 0.000 2.573 37 L HA -0.049 4.291 4.340 0.000 0.000 0.290 37 L C 1.596 178.470 176.870 0.006 0.000 1.247 37 L CA 1.727 56.574 54.840 0.012 0.000 0.876 37 L CB 0.168 42.233 42.059 0.009 0.000 1.123 37 L HN 1.085 nan 8.230 nan 0.000 0.505 38 G N 1.030 109.836 108.800 0.010 0.000 2.220 38 G HA2 -0.275 3.685 3.960 0.000 0.000 0.269 38 G HA3 -0.275 3.685 3.960 0.000 0.000 0.269 38 G C 0.510 175.412 174.900 0.003 0.000 0.977 38 G CA 0.298 45.402 45.100 0.006 0.000 0.634 38 G HN 1.056 nan 8.290 nan 0.000 0.539 39 A N -0.049 122.771 122.820 0.001 0.000 2.280 39 A HA 0.862 5.182 4.320 0.000 0.000 0.268 39 A C 0.839 178.424 177.584 0.003 0.000 1.111 39 A CA 0.933 52.965 52.037 -0.008 0.000 0.814 39 A CB 0.471 19.455 19.000 -0.027 0.000 1.093 39 A HN 2.054 nan 8.150 nan 0.000 0.498 40 A N -1.006 121.813 122.820 -0.003 0.000 2.306 40 A HA 0.593 4.913 4.320 0.000 0.000 0.314 40 A C 1.230 178.830 177.584 0.026 0.000 1.164 40 A CA 0.083 52.127 52.037 0.012 0.000 0.822 40 A CB 0.429 19.433 19.000 0.007 0.000 1.130 40 A HN 2.020 nan 8.150 nan 0.000 0.496 41 A N 1.406 124.262 122.820 0.059 0.000 2.032 41 A HA -0.121 4.200 4.320 0.000 0.000 0.221 41 A C 2.175 179.840 177.584 0.135 0.000 1.165 41 A CA 2.572 54.683 52.037 0.122 0.000 0.645 41 A CB -0.802 18.253 19.000 0.092 0.000 0.807 41 A HN 1.264 nan 8.150 nan 0.000 0.453 42 S N -0.593 115.144 115.700 0.062 0.000 2.377 42 S HA 0.039 4.510 4.470 0.000 0.000 0.223 42 S C 1.260 175.859 174.600 -0.001 0.000 1.030 42 S CA 0.498 58.722 58.200 0.041 0.000 0.970 42 S CB -0.733 62.481 63.200 0.024 0.000 0.830 42 S HN 0.485 nan 8.310 nan 0.000 0.473 43 S N 3.241 118.925 115.700 -0.027 0.000 2.558 43 S HA 0.103 4.574 4.470 0.000 0.000 0.293 43 S C -1.639 172.866 174.600 -0.159 0.000 1.292 43 S CA -1.096 57.064 58.200 -0.068 0.000 1.063 43 S CB 0.618 63.785 63.200 -0.056 0.000 0.831 43 S HN 0.082 nan 8.310 nan 0.000 0.499 44 P HA -0.027 nan 4.420 nan 0.000 0.217 44 P C 0.435 177.600 177.300 -0.225 0.000 1.150 44 P CA 0.840 63.836 63.100 -0.173 0.000 0.832 44 P CB 0.081 31.730 31.700 -0.086 0.000 0.787 45 D N -0.981 119.326 120.400 -0.154 0.000 2.352 45 D HA 0.047 4.687 4.640 0.000 0.000 0.232 45 D C 1.561 177.778 176.300 -0.138 0.000 1.055 45 D CA 0.428 54.357 54.000 -0.119 0.000 0.891 45 D CB -0.298 40.459 40.800 -0.071 0.000 0.897 45 D HN 0.120 nan 8.370 nan 0.000 0.529 46 A N 0.752 123.408 122.820 -0.273 0.000 2.169 46 A HA -0.058 4.262 4.320 0.000 0.000 0.212 46 A C 0.444 177.978 177.584 -0.083 0.000 1.153 46 A CA 0.484 52.407 52.037 -0.190 0.000 0.756 46 A CB -0.152 18.755 19.000 -0.155 0.000 0.813 46 A HN 0.332 nan 8.150 nan 0.000 0.471 47 H N -1.826 117.272 119.070 0.046 0.000 2.965 47 H HA 0.246 4.803 4.556 0.000 0.000 0.280 47 H C -1.609 173.768 175.328 0.081 0.000 1.463 47 H CA -0.715 55.371 56.048 0.065 0.000 1.531 47 H CB -1.304 28.491 29.762 0.055 0.000 2.058 47 H HN -0.078 nan 8.280 nan 0.000 0.677 48 V N 4.457 124.455 119.914 0.141 0.000 2.405 48 V HA 0.189 4.310 4.120 0.000 0.000 0.264 48 V C -1.853 174.399 176.094 0.264 0.000 1.048 48 V CA -1.093 61.295 62.300 0.147 0.000 0.966 48 V CB 1.055 32.934 31.823 0.094 0.000 1.015 48 V HN 0.454 nan 8.190 nan 0.000 0.477 49 P HA 0.428 nan 4.420 nan 0.000 0.285 49 P C -1.036 176.382 177.300 0.197 0.000 1.259 49 P CA -0.134 63.069 63.100 0.171 0.000 0.794 49 P CB 1.214 33.043 31.700 0.214 0.000 0.940 50 F N 1.143 121.054 119.950 -0.064 0.000 2.691 50 F HA 0.876 5.403 4.527 0.000 0.000 0.334 50 F C -1.012 174.686 175.800 -0.170 0.000 1.107 50 F CA -1.250 56.714 58.000 -0.061 0.000 0.991 50 F CB 0.727 39.723 39.000 -0.007 0.000 1.400 50 F HN 0.302 nan 8.300 nan 0.000 0.503 51 c N 0.366 118.992 118.600 0.042 0.000 3.289 51 c HA 0.719 5.290 4.570 0.000 0.000 0.354 51 c C -1.565 172.561 174.090 0.061 0.000 1.201 51 c CA -1.157 55.053 56.329 -0.199 0.000 1.199 51 c CB 1.034 43.396 42.510 -0.246 0.000 1.511 51 c HN 0.916 nan 8.230 nan 0.000 0.506 52 F N -0.181 119.745 119.950 -0.040 0.000 2.608 52 F HA 0.785 5.313 4.527 0.000 0.000 0.309 52 F C 0.187 175.963 175.800 -0.039 0.000 1.103 52 F CA -0.696 57.298 58.000 -0.009 0.000 0.954 52 F CB 0.480 39.502 39.000 0.036 0.000 1.267 52 F HN 0.800 nan 8.300 nan 0.000 0.444 53 G N 1.453 110.383 108.800 0.217 0.000 2.527 53 G HA2 0.438 4.398 3.960 0.000 0.000 0.248 53 G HA3 0.438 4.398 3.960 0.000 0.000 0.248 53 G C -1.421 173.610 174.900 0.219 0.000 1.231 53 G CA -0.706 44.480 45.100 0.144 0.000 0.838 53 G HN 0.953 nan 8.290 nan 0.000 0.570 54 K N 0.465 120.950 120.400 0.143 0.000 2.427 54 K HA 0.300 4.620 4.320 0.000 0.000 0.252 54 K C -1.619 175.047 176.600 0.111 0.000 0.931 54 K CA -0.785 55.585 56.287 0.139 0.000 0.793 54 K CB 2.034 34.592 32.500 0.096 0.000 1.211 54 K HN 0.435 nan 8.250 nan 0.000 0.426 55 D N 4.631 125.088 120.400 0.096 0.000 2.347 55 D HA 0.118 4.758 4.640 0.000 0.000 0.235 55 D C 0.727 177.063 176.300 0.060 0.000 1.149 55 D CA -0.297 53.749 54.000 0.077 0.000 0.850 55 D CB 0.744 41.582 40.800 0.063 0.000 1.061 55 D HN 0.546 nan 8.370 nan 0.000 0.487 56 L N 3.335 124.592 121.223 0.057 0.000 2.749 56 L HA 0.007 4.348 4.340 0.000 0.000 0.245 56 L C 1.445 178.335 176.870 0.033 0.000 1.156 56 L CA 0.616 55.482 54.840 0.043 0.000 0.890 56 L CB -0.249 41.836 42.059 0.042 0.000 1.036 56 L HN 0.399 nan 8.230 nan 0.000 0.441 57 K N -0.110 120.309 120.400 0.032 0.000 2.402 57 K HA 0.158 4.478 4.320 0.000 0.000 0.204 57 K C 0.654 177.267 176.600 0.023 0.000 1.056 57 K CA -0.130 56.171 56.287 0.024 0.000 1.069 57 K CB 0.857 33.369 32.500 0.020 0.000 0.888 57 K HN 0.052 nan 8.250 nan 0.000 0.546 58 R N 2.918 123.434 120.500 0.028 0.000 2.352 58 R HA 0.187 4.527 4.340 0.000 0.000 0.304 58 R C -2.559 173.758 176.300 0.028 0.000 1.104 58 R CA -1.628 54.487 56.100 0.026 0.000 0.991 58 R CB 0.776 31.092 30.300 0.027 0.000 1.140 58 R HN -0.100 nan 8.270 nan 0.000 0.540 59 P HA 0.127 nan 4.420 nan 0.000 0.260 59 P C 0.006 177.321 177.300 0.024 0.000 1.185 59 P CA 0.642 63.756 63.100 0.023 0.000 0.763 59 P CB 1.169 32.880 31.700 0.018 0.000 0.776 60 G N 2.058 110.874 108.800 0.028 0.000 2.278 60 G HA2 0.129 4.089 3.960 0.000 0.000 0.265 60 G HA3 0.129 4.089 3.960 0.000 0.000 0.265 60 G C -1.387 173.536 174.900 0.038 0.000 1.329 60 G CA -0.621 44.496 45.100 0.029 0.000 1.017 60 G HN 0.547 nan 8.290 nan 0.000 0.472 61 S N -0.307 115.418 115.700 0.041 0.000 2.513 61 S HA 0.795 5.265 4.470 0.000 0.000 0.299 61 S C 0.421 175.052 174.600 0.052 0.000 1.087 61 S CA 0.190 58.423 58.200 0.056 0.000 1.012 61 S CB 1.554 64.787 63.200 0.056 0.000 1.044 61 S HN 1.630 nan 8.310 nan 0.000 0.485 62 S N 2.153 117.894 115.700 0.069 0.000 2.652 62 S HA 0.400 4.870 4.470 0.000 0.000 0.270 62 S C -2.242 172.366 174.600 0.012 0.000 1.243 62 S CA -1.124 57.100 58.200 0.040 0.000 0.999 62 S CB 0.374 63.606 63.200 0.053 0.000 0.973 62 S HN 0.330 nan 8.310 nan 0.000 0.544 63 P HA -0.028 nan 4.420 nan 0.000 0.219 63 P C 1.355 178.614 177.300 -0.067 0.000 1.146 63 P CA 1.330 64.408 63.100 -0.037 0.000 0.808 63 P CB 0.011 31.681 31.700 -0.049 0.000 0.779 64 M N -1.542 117.975 119.600 -0.138 0.000 2.349 64 M HA -0.097 4.384 4.480 0.000 0.000 0.266 64 M C 1.842 178.086 176.300 -0.094 0.000 1.076 64 M CA 1.406 56.545 55.300 -0.268 0.000 1.126 64 M CB -0.324 31.855 32.600 -0.701 0.000 1.392 64 M HN -0.010 nan 8.290 nan 0.000 0.440 65 E N -0.279 119.962 120.200 0.069 0.000 2.028 65 E HA -0.150 4.200 4.350 0.000 0.000 0.190 65 E C 1.966 178.648 176.600 0.136 0.000 0.984 65 E CA 1.334 57.864 56.400 0.216 0.000 0.800 65 E CB -0.076 29.743 29.700 0.197 0.000 0.758 65 E HN 0.256 nan 8.360 nan 0.000 0.448 66 V N 1.742 121.703 119.914 0.078 0.000 2.317 66 V HA -0.337 3.783 4.120 0.000 0.000 0.251 66 V C 2.409 178.541 176.094 0.064 0.000 1.065 66 V CA 2.024 64.360 62.300 0.061 0.000 1.049 66 V CB -0.486 31.358 31.823 0.034 0.000 0.651 66 V HN 0.348 nan 8.190 nan 0.000 0.450 67 M N -0.836 118.793 119.600 0.048 0.000 2.132 67 M HA -0.119 4.362 4.480 0.000 0.000 0.263 67 M C 2.105 178.462 176.300 0.095 0.000 1.065 67 M CA 1.768 57.097 55.300 0.048 0.000 1.122 67 M CB -0.109 32.495 32.600 0.007 0.000 1.365 67 M HN 0.394 nan 8.290 nan 0.000 0.411 68 L N 0.358 121.667 121.223 0.143 0.000 2.083 68 L HA -0.162 4.178 4.340 0.000 0.000 0.209 68 L C 2.310 179.324 176.870 0.240 0.000 1.083 68 L CA 1.773 56.742 54.840 0.215 0.000 0.752 68 L CB -0.613 41.636 42.059 0.316 0.000 0.899 68 L HN 0.215 nan 8.230 nan 0.000 0.433 69 R N -0.716 119.904 120.500 0.200 0.000 2.070 69 R HA -0.109 4.232 4.340 0.000 0.000 0.233 69 R C 2.278 178.672 176.300 0.156 0.000 1.137 69 R CA 1.648 57.866 56.100 0.198 0.000 0.945 69 R CB -0.599 29.779 30.300 0.130 0.000 0.845 69 R HN 0.507 nan 8.270 nan 0.000 0.430 70 A N 0.025 122.909 122.820 0.107 0.000 1.858 70 A HA -0.148 4.172 4.320 0.000 0.000 0.216 70 A C 2.235 179.861 177.584 0.070 0.000 1.190 70 A CA 1.942 54.019 52.037 0.067 0.000 0.617 70 A CB -0.926 18.103 19.000 0.048 0.000 0.827 70 A HN 0.320 nan 8.150 nan 0.000 0.443 71 V N -3.477 116.499 119.914 0.103 0.000 2.667 71 V HA -0.094 4.026 4.120 0.000 0.000 0.252 71 V C 2.214 178.406 176.094 0.164 0.000 1.065 71 V CA 1.852 64.215 62.300 0.104 0.000 1.083 71 V CB -1.113 30.763 31.823 0.089 0.000 0.692 71 V HN 0.426 nan 8.190 nan 0.000 0.468 72 F N 0.921 120.902 119.950 0.053 0.000 2.146 72 F HA 0.021 4.548 4.527 0.000 0.000 0.298 72 F C 2.227 178.052 175.800 0.042 0.000 1.096 72 F CA 1.759 59.794 58.000 0.058 0.000 1.275 72 F CB -0.431 38.610 39.000 0.069 0.000 1.008 72 F HN 0.044 nan 8.300 nan 0.000 0.480 73 M N 0.182 119.654 119.600 -0.213 0.000 2.086 73 M HA -0.163 4.317 4.480 0.000 0.000 0.261 73 M C 1.822 178.010 176.300 -0.187 0.000 1.067 73 M CA 1.552 56.655 55.300 -0.329 0.000 1.116 73 M CB -1.287 31.217 32.600 -0.160 0.000 1.348 73 M HN 0.208 nan 8.290 nan 0.000 0.407 74 Q N 0.087 119.843 119.800 -0.073 0.000 2.360 74 Q HA 0.062 4.403 4.340 0.000 0.000 0.202 74 Q C -0.161 175.834 176.000 -0.009 0.000 0.915 74 Q CA 0.071 55.852 55.803 -0.037 0.000 0.943 74 Q CB 0.214 28.944 28.738 -0.013 0.000 1.064 74 Q HN 0.449 nan 8.270 nan 0.000 0.511 75 Q N 1.073 120.882 119.800 0.015 0.000 2.454 75 Q HA -0.170 4.170 4.340 0.000 0.000 0.341 75 Q C -0.750 175.280 176.000 0.050 0.000 1.437 75 Q CA 0.726 56.563 55.803 0.057 0.000 0.935 75 Q CB -1.010 27.751 28.738 0.038 0.000 1.164 75 Q HN 0.302 nan 8.270 nan 0.000 0.373 76 R N 1.546 122.082 120.500 0.058 0.000 2.294 76 R HA 0.424 4.764 4.340 0.000 0.000 0.319 76 R C -2.105 174.217 176.300 0.037 0.000 0.984 76 R CA -1.992 54.132 56.100 0.040 0.000 0.861 76 R CB 0.804 31.125 30.300 0.035 0.000 1.104 76 R HN 0.080 nan 8.270 nan 0.000 0.451 77 P HA 0.127 nan 4.420 nan 0.000 0.267 77 P C -0.375 176.926 177.300 0.002 0.000 1.205 77 P CA 0.186 63.293 63.100 0.013 0.000 0.765 77 P CB 0.772 32.477 31.700 0.008 0.000 0.828 78 L N 3.162 124.377 121.223 -0.013 0.000 2.303 78 L HA 0.594 4.935 4.340 0.000 0.000 0.266 78 L C 0.767 177.609 176.870 -0.046 0.000 1.011 78 L CA -1.093 53.731 54.840 -0.027 0.000 0.818 78 L CB 2.024 44.054 42.059 -0.049 0.000 1.326 78 L HN 0.248 nan 8.230 nan 0.000 0.435 79 R N 1.636 122.114 120.500 -0.037 0.000 2.337 79 R HA 0.622 4.962 4.340 0.000 0.000 0.319 79 R C -1.296 174.976 176.300 -0.047 0.000 0.954 79 R CA -0.320 55.737 56.100 -0.072 0.000 0.840 79 R CB 1.310 31.596 30.300 -0.023 0.000 1.164 79 R HN 0.569 nan 8.270 nan 0.000 0.472 80 M N 4.026 123.550 119.600 -0.126 0.000 2.383 80 M HA 0.401 4.881 4.480 0.000 0.000 0.325 80 M C -1.037 175.212 176.300 -0.086 0.000 1.092 80 M CA -0.620 54.647 55.300 -0.054 0.000 0.961 80 M CB 1.912 34.417 32.600 -0.159 0.000 1.672 80 M HN 0.331 nan 8.290 nan 0.000 0.438 81 F N 4.004 123.914 119.950 -0.067 0.000 2.329 81 F HA 0.430 4.957 4.527 0.000 0.000 0.362 81 F C -0.459 175.323 175.800 -0.030 0.000 1.113 81 F CA -0.491 57.488 58.000 -0.035 0.000 1.212 81 F CB 0.106 39.091 39.000 -0.025 0.000 1.509 81 F HN 0.362 nan 8.300 nan 0.000 0.546 82 L N 2.977 124.249 121.223 0.081 0.000 2.290 82 L HA 0.847 5.187 4.340 0.000 0.000 0.284 82 L C 0.694 177.599 176.870 0.058 0.000 1.078 82 L CA -0.303 54.574 54.840 0.061 0.000 0.815 82 L CB 0.709 42.780 42.059 0.020 0.000 1.162 82 L HN 0.725 nan 8.230 nan 0.000 0.435 83 G N 3.515 112.356 108.800 0.069 0.000 2.353 83 G HA2 -0.060 3.901 3.960 0.000 0.000 0.615 83 G HA3 -0.060 3.901 3.960 0.000 0.000 0.615 83 G C -2.747 172.192 174.900 0.065 0.000 1.280 83 G CA -0.360 44.769 45.100 0.048 0.000 1.000 83 G HN 0.412 nan 8.290 nan 0.000 0.516 84 P HA 0.153 nan 4.420 nan 0.000 0.257 84 P C 0.572 177.887 177.300 0.025 0.000 1.241 84 P CA 0.388 63.505 63.100 0.028 0.000 0.816 84 P CB 0.378 32.105 31.700 0.045 0.000 1.150 85 K N 0.799 121.225 120.400 0.043 0.000 2.219 85 K HA 0.153 4.473 4.320 0.000 0.000 0.258 85 K C -0.162 176.465 176.600 0.045 0.000 1.008 85 K CA -0.094 56.221 56.287 0.047 0.000 0.928 85 K CB 0.498 33.035 32.500 0.061 0.000 0.983 85 K HN -0.034 nan 8.250 nan 0.000 0.484 86 Q N 2.109 121.935 119.800 0.044 0.000 2.375 86 Q HA 0.468 4.809 4.340 0.000 0.000 0.271 86 Q C -1.212 174.812 176.000 0.040 0.000 1.074 86 Q CA -0.782 55.045 55.803 0.040 0.000 0.808 86 Q CB 1.972 30.728 28.738 0.031 0.000 1.327 86 Q HN 0.457 nan 8.270 nan 0.000 0.441 87 L N 0.313 121.551 121.223 0.025 0.000 2.309 87 L HA 0.621 4.961 4.340 0.000 0.000 0.261 87 L C -0.482 176.395 176.870 0.011 0.000 1.021 87 L CA -0.848 53.989 54.840 -0.004 0.000 0.823 87 L CB 2.452 44.466 42.059 -0.075 0.000 1.366 87 L HN 0.533 nan 8.230 nan 0.000 0.423 88 T N 0.926 115.482 114.554 0.003 0.000 2.767 88 T HA 0.512 4.862 4.350 0.000 0.000 0.288 88 T C -0.951 173.785 174.700 0.059 0.000 0.963 88 T CA -0.176 61.936 62.100 0.020 0.000 1.019 88 T CB 0.772 69.641 68.868 0.003 0.000 0.923 88 T HN 0.308 nan 8.240 nan 0.000 0.468 89 F N 2.951 122.845 119.950 -0.094 0.000 2.539 89 F HA 0.440 4.968 4.527 0.000 0.000 0.318 89 F C 0.009 175.753 175.800 -0.094 0.000 1.135 89 F CA -1.149 56.778 58.000 -0.120 0.000 0.915 89 F CB 1.087 39.988 39.000 -0.165 0.000 1.176 89 F HN 0.539 nan 8.300 nan 0.000 0.440 90 E N 4.095 123.856 120.200 -0.731 0.000 2.297 90 E HA -0.202 4.149 4.350 0.000 0.000 0.228 90 E C 1.042 177.441 176.600 -0.335 0.000 1.213 90 E CA 1.234 57.251 56.400 -0.639 0.000 0.712 90 E CB -1.574 27.564 29.700 -0.937 0.000 1.202 90 E HN 1.460 nan 8.360 nan 0.000 0.376 91 G N -0.135 108.543 108.800 -0.203 0.000 2.203 91 G HA2 -0.367 3.593 3.960 0.000 0.000 0.263 91 G HA3 -0.367 3.593 3.960 0.000 0.000 0.263 91 G C 0.185 175.029 174.900 -0.093 0.000 1.012 91 G CA 1.291 46.319 45.100 -0.119 0.000 0.749 91 G HN 0.336 nan 8.290 nan 0.000 0.512 92 K N -0.007 120.334 120.400 -0.097 0.000 2.508 92 K HA 0.482 4.803 4.320 0.000 0.000 0.260 92 K C -2.819 173.772 176.600 -0.014 0.000 0.949 92 K CA -2.070 54.185 56.287 -0.053 0.000 0.834 92 K CB 3.232 35.693 32.500 -0.064 0.000 1.365 92 K HN -0.025 nan 8.250 nan 0.000 0.437 93 P HA 0.184 nan 4.420 nan 0.000 0.275 93 P C -1.421 175.910 177.300 0.051 0.000 1.227 93 P CA -0.303 62.813 63.100 0.026 0.000 0.781 93 P CB 1.249 32.961 31.700 0.020 0.000 0.906 94 A N 3.929 126.789 122.820 0.067 0.000 2.422 94 A HA 0.540 4.860 4.320 0.000 0.000 0.302 94 A C -0.358 177.271 177.584 0.076 0.000 1.041 94 A CA -0.894 51.197 52.037 0.091 0.000 0.708 94 A CB 0.908 19.988 19.000 0.132 0.000 1.257 94 A HN 0.462 nan 8.150 nan 0.000 0.414 95 L N 1.883 123.161 121.223 0.092 0.000 2.455 95 L HA 0.187 4.527 4.340 0.000 0.000 0.272 95 L C 0.970 177.914 176.870 0.123 0.000 1.174 95 L CA -0.039 54.853 54.840 0.088 0.000 0.869 95 L CB 0.551 42.656 42.059 0.076 0.000 1.130 95 L HN 0.897 nan 8.230 nan 0.000 0.474 96 E N 2.822 123.083 120.200 0.102 0.000 2.398 96 E HA 0.138 4.488 4.350 0.000 0.000 0.263 96 E C -1.009 175.685 176.600 0.156 0.000 1.046 96 E CA -0.672 55.804 56.400 0.128 0.000 0.908 96 E CB 0.989 30.750 29.700 0.101 0.000 0.963 96 E HN 0.339 nan 8.360 nan 0.000 0.431 97 L N 6.294 127.646 121.223 0.215 0.000 2.287 97 L HA 0.285 4.625 4.340 0.000 0.000 0.287 97 L C 0.221 177.142 176.870 0.085 0.000 1.022 97 L CA 0.002 54.937 54.840 0.158 0.000 0.814 97 L CB 1.270 43.459 42.059 0.216 0.000 1.217 97 L HN 0.732 nan 8.230 nan 0.000 0.420 98 I N 1.157 121.759 120.570 0.053 0.000 4.181 98 I HA 0.479 4.649 4.170 0.000 0.000 0.331 98 I C 0.396 176.466 176.117 -0.079 0.000 1.312 98 I CA -0.309 60.987 61.300 -0.007 0.000 1.146 98 I CB 0.194 38.199 38.000 0.008 0.000 1.074 98 I HN 0.618 nan 8.210 nan 0.000 0.402 99 R N 2.484 122.956 120.500 -0.046 0.000 2.633 99 R HA 0.589 4.929 4.340 0.000 0.000 0.255 99 R C -1.752 174.577 176.300 0.049 0.000 1.106 99 R CA -0.552 55.485 56.100 -0.105 0.000 0.959 99 R CB 1.628 31.719 30.300 -0.350 0.000 1.259 99 R HN 0.362 nan 8.270 nan 0.000 0.453 100 M N 1.872 121.471 119.600 -0.003 0.000 2.433 100 M HA 0.689 5.169 4.480 0.000 0.000 0.290 100 M C -1.651 174.669 176.300 0.032 0.000 1.173 100 M CA -1.020 54.304 55.300 0.040 0.000 0.905 100 M CB 2.586 35.158 32.600 -0.046 0.000 1.692 100 M HN 0.173 nan 8.290 nan 0.000 0.462 101 V N 1.069 121.024 119.914 0.067 0.000 2.686 101 V HA 0.389 4.509 4.120 0.000 0.000 0.306 101 V C -0.493 175.619 176.094 0.030 0.000 1.065 101 V CA -0.578 61.749 62.300 0.046 0.000 0.894 101 V CB 1.955 33.823 31.823 0.076 0.000 1.004 101 V HN 1.009 nan 8.190 nan 0.000 0.424 102 E N 1.938 122.147 120.200 0.017 0.000 2.384 102 E HA 0.132 4.482 4.350 0.000 0.000 0.266 102 E C -0.579 176.029 176.600 0.013 0.000 1.012 102 E CA -0.388 56.020 56.400 0.012 0.000 0.901 102 E CB 0.691 30.398 29.700 0.011 0.000 0.967 102 E HN 0.802 nan 8.360 nan 0.000 0.435 103 c N 3.593 122.198 118.600 0.007 0.000 2.632 103 c HA 0.049 4.620 4.570 0.000 0.000 0.415 103 c C 1.782 175.876 174.090 0.006 0.000 1.332 103 c CA -0.028 56.304 56.329 0.005 0.000 1.874 103 c CB -0.043 42.466 42.510 -0.001 0.000 2.596 103 c HN 0.836 nan 8.230 nan 0.000 0.590 104 S N 2.054 117.758 115.700 0.006 0.000 2.497 104 S HA 0.443 4.913 4.470 0.000 0.000 0.218 104 S C 0.625 175.227 174.600 0.004 0.000 1.023 104 S CA 0.354 58.557 58.200 0.005 0.000 0.913 104 S CB 0.277 63.480 63.200 0.006 0.000 0.800 104 S HN 1.194 nan 8.310 nan 0.000 0.505 105 G N 1.370 110.171 108.800 0.002 0.000 2.430 105 G HA2 0.365 4.325 3.960 0.000 0.000 0.300 105 G HA3 0.365 4.325 3.960 0.000 0.000 0.300 105 G C -0.135 174.764 174.900 -0.002 0.000 1.330 105 G CA -0.247 44.853 45.100 0.001 0.000 0.813 105 G HN 0.132 nan 8.290 nan 0.000 0.487 106 K N -0.336 120.063 120.400 -0.002 0.000 2.209 106 K HA -0.071 4.249 4.320 0.000 0.000 0.204 106 K C 1.767 178.364 176.600 -0.005 0.000 1.048 106 K CA 1.490 57.774 56.287 -0.004 0.000 0.940 106 K CB -0.086 32.412 32.500 -0.004 0.000 0.729 106 K HN 0.379 nan 8.250 nan 0.000 0.451 107 Q N 2.207 122.006 119.800 -0.002 0.000 1.921 107 Q HA -0.198 4.143 4.340 0.000 0.000 0.208 107 Q C 1.938 177.937 176.000 -0.002 0.000 0.994 107 Q CA 2.281 58.084 55.803 -0.001 0.000 0.857 107 Q CB -0.628 28.111 28.738 0.001 0.000 0.925 107 Q HN 0.721 nan 8.270 nan 0.000 0.421 108 D N -0.687 119.714 120.400 0.001 0.000 2.371 108 D HA -0.087 4.554 4.640 0.000 0.000 0.221 108 D C 0.231 176.527 176.300 -0.008 0.000 0.986 108 D CA 0.247 54.249 54.000 0.002 0.000 0.899 108 D CB -0.117 40.690 40.800 0.012 0.000 0.902 108 D HN 0.060 nan 8.370 nan 0.000 0.530 109 c N 1.800 120.393 118.600 -0.011 0.000 3.164 109 c HA 0.389 4.960 4.570 0.000 0.000 0.250 109 c C -2.327 171.752 174.090 -0.019 0.000 1.151 109 c CA -1.364 54.953 56.329 -0.020 0.000 1.449 109 c CB 0.461 42.960 42.510 -0.018 0.000 1.825 109 c HN 0.130 nan 8.230 nan 0.000 0.478 110 P HA 0.000 nan 4.420 nan 0.000 0.216 110 P CA 0.000 63.088 63.100 -0.019 0.000 0.800 110 P CB 0.000 31.686 31.700 -0.023 0.000 0.726