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_D 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 0.000 176.300 176.300 0.001 0.000 2.045 1 D CA 0.000 54.011 54.000 0.018 0.000 0.868 1 D CB 0.000 40.816 40.800 0.027 0.000 0.688 2 V N -2.022 117.885 119.914 -0.013 0.000 3.103 2 V HA 0.676 4.800 4.120 0.007 0.000 0.318 2 V C -2.013 174.065 176.094 -0.027 0.000 1.114 2 V CA -1.531 60.737 62.300 -0.053 0.000 1.020 2 V CB 1.337 33.088 31.823 -0.120 0.000 1.085 2 V HN 0.421 nan 8.190 nan 0.000 0.446 3 P HA 0.051 nan 4.420 nan 0.000 0.213 3 P C -0.394 177.016 177.300 0.183 0.000 1.170 3 P CA 1.403 64.565 63.100 0.103 0.000 0.893 3 P CB -0.128 31.704 31.700 0.219 0.000 0.784 4 Y N -4.246 116.069 120.300 0.025 0.000 2.634 4 Y HA 0.621 5.175 4.550 0.007 0.000 0.340 4 Y C -0.433 175.488 175.900 0.035 0.000 1.058 4 Y CA -2.217 55.900 58.100 0.030 0.000 1.081 4 Y CB 0.133 38.607 38.460 0.025 0.000 1.295 4 Y HN -0.433 nan 8.280 nan 0.000 0.487 5 V N 3.788 123.831 119.914 0.215 0.000 2.599 5 V HA 0.052 4.176 4.120 0.007 0.000 0.300 5 V C -0.122 176.046 176.094 0.123 0.000 1.034 5 V CA -0.125 62.259 62.300 0.141 0.000 1.115 5 V CB 0.214 32.158 31.823 0.202 0.000 0.934 5 V HN 0.451 nan 8.190 nan 0.000 0.485 6 L N 6.116 127.339 121.223 0.000 0.000 2.322 6 L HA 0.578 4.922 4.340 0.007 0.000 0.279 6 L C -0.030 176.779 176.870 -0.101 0.000 1.036 6 L CA -0.494 54.320 54.840 -0.043 0.000 0.807 6 L CB 1.249 43.245 42.059 -0.105 0.000 1.226 6 L HN 0.301 nan 8.230 nan 0.000 0.433 7 V N 3.266 123.073 119.914 -0.178 0.000 2.417 7 V HA 0.486 4.610 4.120 0.007 0.000 0.291 7 V C 0.076 176.007 176.094 -0.271 0.000 1.024 7 V CA -0.783 61.261 62.300 -0.425 0.000 0.861 7 V CB 1.987 33.484 31.823 -0.544 0.000 0.985 7 V HN 0.684 nan 8.190 nan 0.000 0.436 8 K N 2.751 122.995 120.400 -0.261 0.000 2.378 8 K HA 0.665 4.990 4.320 0.007 0.000 0.252 8 K C -0.385 176.119 176.600 -0.160 0.000 0.931 8 K CA -0.624 55.565 56.287 -0.164 0.000 0.794 8 K CB 2.472 34.900 32.500 -0.120 0.000 1.181 8 K HN 0.813 nan 8.250 nan 0.000 0.425 9 T N -1.065 113.420 114.554 -0.114 0.000 2.940 9 T HA 0.302 4.656 4.350 0.007 0.000 0.288 9 T C 0.309 174.975 174.700 -0.058 0.000 1.033 9 T CA -0.727 61.320 62.100 -0.089 0.000 1.033 9 T CB 0.795 69.619 68.868 -0.074 0.000 1.079 9 T HN 0.667 nan 8.240 nan 0.000 0.496 10 N N 0.571 119.246 118.700 -0.042 0.000 2.740 10 N HA -0.110 4.634 4.740 0.007 0.000 0.248 10 N C -0.731 174.767 175.510 -0.020 0.000 1.062 10 N CA 0.471 53.507 53.050 -0.024 0.000 0.704 10 N CB -0.951 37.526 38.487 -0.018 0.000 0.968 10 N HN 0.606 nan 8.380 nan 0.000 0.547 11 M N 0.370 119.952 119.600 -0.031 0.000 2.318 11 M HA 0.400 4.885 4.480 0.007 0.000 0.347 11 M C 0.445 176.747 176.300 0.004 0.000 1.175 11 M CA -0.684 54.602 55.300 -0.023 0.000 1.075 11 M CB 1.511 34.073 32.600 -0.064 0.000 1.614 11 M HN -0.158 nan 8.290 nan 0.000 0.456 12 V N 3.830 123.768 119.914 0.040 0.000 2.376 12 V HA 0.322 4.446 4.120 0.007 0.000 0.287 12 V C -0.068 176.097 176.094 0.120 0.000 1.015 12 V CA -1.010 61.336 62.300 0.077 0.000 0.834 12 V CB 1.698 33.569 31.823 0.081 0.000 1.001 12 V HN 0.641 nan 8.190 nan 0.000 0.428 13 V N 4.818 124.822 119.914 0.149 0.000 2.540 13 V HA 0.133 4.258 4.120 0.007 0.000 0.297 13 V C 1.377 177.588 176.094 0.197 0.000 1.024 13 V CA 1.046 63.464 62.300 0.197 0.000 1.105 13 V CB 0.869 32.824 31.823 0.220 0.000 0.938 13 V HN 1.088 nan 8.190 nan 0.000 0.482 14 T N -0.354 114.268 114.554 0.114 0.000 3.043 14 T HA 0.313 4.667 4.350 0.007 0.000 0.272 14 T C 0.370 175.075 174.700 0.008 0.000 0.990 14 T CA 0.351 62.533 62.100 0.136 0.000 0.897 14 T CB 0.403 69.353 68.868 0.136 0.000 1.111 14 T HN 0.688 nan 8.240 nan 0.000 0.529 15 S N -0.209 115.356 115.700 -0.224 0.000 2.596 15 S HA 0.762 5.237 4.470 0.007 0.000 0.270 15 S C -1.772 172.512 174.600 -0.526 0.000 1.155 15 S CA -0.434 57.594 58.200 -0.286 0.000 0.827 15 S CB 1.779 64.914 63.200 -0.108 0.000 1.130 15 S HN 0.291 nan 8.310 nan 0.000 0.467 16 V N 0.611 120.234 119.914 -0.486 0.000 3.202 16 V HA 1.071 5.195 4.120 0.007 0.000 0.306 16 V C -0.235 175.652 176.094 -0.346 0.000 1.283 16 V CA -0.147 61.849 62.300 -0.507 0.000 1.065 16 V CB 1.438 32.939 31.823 -0.538 0.000 1.079 16 V HN 1.697 nan 8.190 nan 0.000 0.448 17 A N 1.561 124.165 122.820 -0.360 0.000 2.489 17 A HA 0.867 5.192 4.320 0.007 0.000 0.293 17 A C -1.742 175.690 177.584 -0.253 0.000 1.004 17 A CA -0.538 51.359 52.037 -0.232 0.000 0.626 17 A CB 1.461 20.370 19.000 -0.152 0.000 1.345 17 A HN 0.717 nan 8.150 nan 0.000 0.447 18 M N 0.570 120.087 119.600 -0.137 0.000 2.550 18 M HA 0.620 5.105 4.480 0.007 0.000 0.292 18 M C -0.501 175.762 176.300 -0.062 0.000 1.221 18 M CA -0.539 54.681 55.300 -0.134 0.000 0.873 18 M CB 2.935 35.480 32.600 -0.092 0.000 1.727 18 M HN 0.869 nan 8.290 nan 0.000 0.459 19 K N -0.037 120.326 120.400 -0.062 0.000 2.571 19 K HA 0.780 5.105 4.320 0.007 0.000 0.289 19 K C -3.364 173.223 176.600 -0.022 0.000 1.028 19 K CA -1.631 54.645 56.287 -0.018 0.000 0.895 19 K CB 1.347 33.859 32.500 0.019 0.000 1.534 19 K HN 0.181 nan 8.250 nan 0.000 0.421 20 P HA 0.125 nan 4.420 nan 0.000 0.278 20 P C -1.454 175.882 177.300 0.060 0.000 1.266 20 P CA -0.504 62.618 63.100 0.037 0.000 0.807 20 P CB 0.193 31.921 31.700 0.047 0.000 1.094 21 Y N 1.332 121.631 120.300 -0.002 0.000 2.486 21 Y HA 0.071 4.624 4.550 0.006 0.000 0.348 21 Y C 1.049 176.952 175.900 0.005 0.000 1.000 21 Y CA -0.454 57.648 58.100 0.003 0.000 1.253 21 Y CB -0.123 38.341 38.460 0.007 0.000 1.140 21 Y HN 0.393 nan 8.280 nan 0.000 0.526 22 E N 2.746 123.152 120.200 0.342 0.000 2.444 22 E HA -0.144 4.210 4.350 0.007 0.000 0.204 22 E C 1.100 177.833 176.600 0.221 0.000 1.049 22 E CA 1.231 57.765 56.400 0.224 0.000 0.872 22 E CB -0.116 29.664 29.700 0.134 0.000 0.791 22 E HN 0.450 nan 8.360 nan 0.000 0.548 23 V N -0.733 119.354 119.914 0.288 0.000 3.392 23 V HA 0.095 4.219 4.120 0.007 0.000 0.285 23 V C -0.553 175.437 176.094 -0.172 0.000 1.582 23 V CA 0.562 62.864 62.300 0.004 0.000 1.034 23 V CB 1.075 32.875 31.823 -0.040 0.000 0.846 23 V HN 0.178 nan 8.190 nan 0.000 0.431 24 T N 2.292 116.712 114.554 -0.223 0.000 2.879 24 T HA 0.405 4.760 4.350 0.007 0.000 0.290 24 T C -2.225 172.459 174.700 -0.025 0.000 0.993 24 T CA -1.140 60.831 62.100 -0.215 0.000 0.975 24 T CB 1.993 70.603 68.868 -0.429 0.000 0.981 24 T HN 0.047 nan 8.240 nan 0.000 0.439 25 P HA 0.103 nan 4.420 nan 0.000 0.245 25 P C 0.637 177.947 177.300 0.016 0.000 1.212 25 P CA 0.279 63.385 63.100 0.010 0.000 0.774 25 P CB 0.130 31.829 31.700 -0.002 0.000 0.999 26 T N -1.539 113.020 114.554 0.009 0.000 3.040 26 T HA 0.224 4.579 4.350 0.007 0.000 0.266 26 T C 0.824 175.557 174.700 0.054 0.000 1.005 26 T CA -0.077 62.035 62.100 0.020 0.000 0.906 26 T CB 0.644 69.511 68.868 -0.002 0.000 1.082 26 T HN 0.099 nan 8.240 nan 0.000 0.531 27 R N 0.825 121.385 120.500 0.100 0.000 2.922 27 R HA 0.847 5.191 4.340 0.007 0.000 0.256 27 R C -1.023 175.405 176.300 0.213 0.000 1.138 27 R CA -0.879 55.333 56.100 0.186 0.000 0.995 27 R CB 1.934 32.428 30.300 0.322 0.000 1.226 27 R HN 0.228 nan 8.270 nan 0.000 0.481 28 M N -0.565 119.132 119.600 0.162 0.000 2.732 28 M HA 0.484 4.968 4.480 0.007 0.000 0.272 28 M C -1.781 174.483 176.300 -0.061 0.000 1.203 28 M CA -1.015 54.318 55.300 0.054 0.000 0.841 28 M CB 1.732 34.347 32.600 0.024 0.000 1.685 28 M HN 0.350 nan 8.290 nan 0.000 0.492 29 L N 0.924 122.049 121.223 -0.164 0.000 2.334 29 L HA 0.911 5.256 4.340 0.007 0.000 0.270 29 L C -0.829 175.840 176.870 -0.335 0.000 1.018 29 L CA -1.433 53.242 54.840 -0.276 0.000 0.811 29 L CB 1.871 43.733 42.059 -0.328 0.000 1.271 29 L HN 0.557 nan 8.230 nan 0.000 0.443 30 V N 0.751 120.322 119.914 -0.571 0.000 2.376 30 V HA 0.347 4.471 4.120 0.007 0.000 0.287 30 V C -0.145 175.430 176.094 -0.865 0.000 1.015 30 V CA -0.349 61.536 62.300 -0.692 0.000 0.834 30 V CB 1.391 32.655 31.823 -0.931 0.000 1.001 30 V HN 0.893 nan 8.190 nan 0.000 0.428 31 c N 3.111 121.223 118.600 -0.814 0.000 2.451 31 c HA 1.069 5.643 4.570 0.007 0.000 0.391 31 c C 0.999 174.306 174.090 -1.304 0.000 1.286 31 c CA -0.104 55.538 56.329 -1.145 0.000 1.935 31 c CB 1.491 43.047 42.510 -1.589 0.000 2.188 31 c HN 1.056 nan 8.230 nan 0.000 0.523 32 G N -0.457 107.271 108.800 -1.788 0.000 2.634 32 G HA2 0.679 4.643 3.960 0.007 0.000 0.309 32 G HA3 0.679 4.643 3.960 0.007 0.000 0.309 32 G C -2.112 172.123 174.900 -1.108 0.000 1.299 32 G CA -0.199 43.985 45.100 -1.527 0.000 0.798 32 G HN 0.487 nan 8.290 nan 0.000 0.490 33 I N 0.658 120.988 120.570 -0.400 0.000 2.586 33 I HA 0.610 4.785 4.170 0.007 0.000 0.288 33 I C -0.152 176.137 176.117 0.287 0.000 1.147 33 I CA -0.724 60.596 61.300 0.034 0.000 1.047 33 I CB 1.163 39.196 38.000 0.055 0.000 1.244 33 I HN 0.865 nan 8.210 nan 0.000 0.429 34 A N 4.835 127.890 122.820 0.391 0.000 2.356 34 A HA 1.000 5.325 4.320 0.007 0.000 0.323 34 A C -0.670 177.007 177.584 0.156 0.000 1.119 34 A CA -0.489 51.704 52.037 0.259 0.000 0.790 34 A CB 1.869 20.951 19.000 0.137 0.000 1.273 34 A HN 0.860 nan 8.150 nan 0.000 0.452 35 A N 1.224 124.108 122.820 0.108 0.000 2.414 35 A HA 0.697 5.022 4.320 0.007 0.000 0.306 35 A C -0.456 177.151 177.584 0.038 0.000 1.054 35 A CA -0.659 51.425 52.037 0.079 0.000 0.724 35 A CB 1.092 20.156 19.000 0.106 0.000 1.267 35 A HN 0.817 nan 8.150 nan 0.000 0.418 36 K N 2.621 123.027 120.400 0.010 0.000 2.248 36 K HA 0.499 4.824 4.320 0.007 0.000 0.281 36 K C -0.759 175.844 176.600 0.005 0.000 1.054 36 K CA -0.522 55.762 56.287 -0.004 0.000 0.903 36 K CB 0.210 32.695 32.500 -0.024 0.000 1.077 36 K HN 0.637 nan 8.250 nan 0.000 0.474 37 L N 3.432 124.660 121.223 0.008 0.000 2.605 37 L HA -0.096 4.249 4.340 0.007 0.000 0.296 37 L C 1.604 178.478 176.870 0.006 0.000 1.255 37 L CA 1.806 56.654 54.840 0.012 0.000 0.879 37 L CB 0.098 42.162 42.059 0.010 0.000 1.124 37 L HN 1.092 nan 8.230 nan 0.000 0.507 38 G N 0.990 109.796 108.800 0.010 0.000 2.220 38 G HA2 -0.277 3.687 3.960 0.007 0.000 0.269 38 G HA3 -0.277 3.687 3.960 0.007 0.000 0.269 38 G C 0.518 175.420 174.900 0.003 0.000 0.977 38 G CA 0.324 45.428 45.100 0.006 0.000 0.634 38 G HN 1.067 nan 8.290 nan 0.000 0.539 39 A N -0.025 122.795 122.820 0.001 0.000 2.310 39 A HA 0.855 5.180 4.320 0.007 0.000 0.260 39 A C 0.858 178.444 177.584 0.003 0.000 1.112 39 A CA 0.942 52.974 52.037 -0.008 0.000 0.804 39 A CB 0.439 19.424 19.000 -0.026 0.000 1.081 39 A HN 2.054 nan 8.150 nan 0.000 0.499 40 A N -0.990 121.829 122.820 -0.003 0.000 2.306 40 A HA 0.589 4.913 4.320 0.007 0.000 0.314 40 A C 1.258 178.858 177.584 0.026 0.000 1.164 40 A CA 0.093 52.137 52.037 0.012 0.000 0.822 40 A CB 0.373 19.377 19.000 0.007 0.000 1.130 40 A HN 2.024 nan 8.150 nan 0.000 0.496 41 A N 1.448 124.303 122.820 0.059 0.000 2.032 41 A HA -0.125 4.199 4.320 0.007 0.000 0.221 41 A C 2.198 179.865 177.584 0.139 0.000 1.165 41 A CA 2.592 54.703 52.037 0.123 0.000 0.645 41 A CB -0.840 18.214 19.000 0.091 0.000 0.807 41 A HN 1.222 nan 8.150 nan 0.000 0.453 42 S N -0.436 115.302 115.700 0.063 0.000 2.362 42 S HA 0.016 4.491 4.470 0.007 0.000 0.221 42 S C 1.291 175.890 174.600 -0.001 0.000 1.032 42 S CA 0.514 58.738 58.200 0.041 0.000 0.973 42 S CB -0.814 62.400 63.200 0.023 0.000 0.849 42 S HN 0.513 nan 8.310 nan 0.000 0.465 43 S N 3.278 118.962 115.700 -0.027 0.000 2.573 43 S HA 0.079 4.553 4.470 0.007 0.000 0.297 43 S C -1.626 172.877 174.600 -0.162 0.000 1.280 43 S CA -1.067 57.092 58.200 -0.069 0.000 1.061 43 S CB 0.557 63.722 63.200 -0.057 0.000 0.812 43 S HN 0.084 nan 8.310 nan 0.000 0.500 44 P HA -0.034 nan 4.420 nan 0.000 0.217 44 P C 0.447 177.608 177.300 -0.232 0.000 1.150 44 P CA 0.873 63.866 63.100 -0.178 0.000 0.832 44 P CB 0.072 31.719 31.700 -0.088 0.000 0.787 45 D N -1.020 119.285 120.400 -0.159 0.000 2.352 45 D HA 0.055 4.700 4.640 0.007 0.000 0.232 45 D C 1.575 177.791 176.300 -0.140 0.000 1.055 45 D CA 0.410 54.337 54.000 -0.121 0.000 0.891 45 D CB -0.272 40.484 40.800 -0.073 0.000 0.897 45 D HN 0.119 nan 8.370 nan 0.000 0.529 46 A N 0.756 123.409 122.820 -0.279 0.000 2.167 46 A HA -0.065 4.260 4.320 0.007 0.000 0.214 46 A C 0.492 178.027 177.584 -0.082 0.000 1.151 46 A CA 0.543 52.462 52.037 -0.196 0.000 0.735 46 A CB -0.142 18.756 19.000 -0.169 0.000 0.802 46 A HN 0.334 nan 8.150 nan 0.000 0.467 47 H N -1.822 117.275 119.070 0.044 0.000 2.965 47 H HA 0.252 4.812 4.556 0.007 0.000 0.280 47 H C -1.583 173.793 175.328 0.079 0.000 1.463 47 H CA -0.728 55.357 56.048 0.063 0.000 1.531 47 H CB -1.324 28.470 29.762 0.052 0.000 2.058 47 H HN -0.074 nan 8.280 nan 0.000 0.677 48 V N 4.416 124.413 119.914 0.138 0.000 2.405 48 V HA 0.182 4.306 4.120 0.007 0.000 0.264 48 V C -1.847 174.401 176.094 0.257 0.000 1.048 48 V CA -1.074 61.312 62.300 0.145 0.000 0.966 48 V CB 1.043 32.924 31.823 0.096 0.000 1.015 48 V HN 0.452 nan 8.190 nan 0.000 0.477 49 P HA 0.416 nan 4.420 nan 0.000 0.286 49 P C -1.018 176.388 177.300 0.177 0.000 1.269 49 P CA -0.134 63.059 63.100 0.154 0.000 0.787 49 P CB 1.162 32.987 31.700 0.208 0.000 0.920 50 F N 1.257 121.159 119.950 -0.079 0.000 2.679 50 F HA 0.881 5.411 4.527 0.006 0.000 0.341 50 F C -0.925 174.762 175.800 -0.188 0.000 1.095 50 F CA -1.193 56.763 58.000 -0.074 0.000 1.004 50 F CB 0.717 39.707 39.000 -0.018 0.000 1.388 50 F HN 0.293 nan 8.300 nan 0.000 0.505 51 c N 0.311 118.945 118.600 0.056 0.000 3.302 51 c HA 0.722 5.296 4.570 0.007 0.000 0.347 51 c C -1.569 172.555 174.090 0.057 0.000 1.218 51 c CA -1.146 55.073 56.329 -0.183 0.000 1.234 51 c CB 1.041 43.404 42.510 -0.245 0.000 1.551 51 c HN 0.916 nan 8.230 nan 0.000 0.501 52 F N -0.206 119.725 119.950 -0.032 0.000 2.608 52 F HA 0.790 5.319 4.527 0.004 0.000 0.309 52 F C 0.143 175.923 175.800 -0.033 0.000 1.103 52 F CA -0.674 57.323 58.000 -0.005 0.000 0.954 52 F CB 0.451 39.474 39.000 0.037 0.000 1.267 52 F HN 0.804 nan 8.300 nan 0.000 0.444 53 G N 1.329 110.264 108.800 0.224 0.000 2.606 53 G HA2 0.467 4.431 3.960 0.007 0.000 0.252 53 G HA3 0.467 4.431 3.960 0.007 0.000 0.252 53 G C -1.507 173.528 174.900 0.224 0.000 1.206 53 G CA -0.766 44.423 45.100 0.147 0.000 0.861 53 G HN 0.960 nan 8.290 nan 0.000 0.561 54 K N 0.131 120.621 120.400 0.150 0.000 2.468 54 K HA 0.295 4.619 4.320 0.007 0.000 0.252 54 K C -1.737 174.932 176.600 0.116 0.000 0.932 54 K CA -0.761 55.613 56.287 0.145 0.000 0.794 54 K CB 2.134 34.697 32.500 0.105 0.000 1.241 54 K HN 0.439 nan 8.250 nan 0.000 0.428 55 D N 4.596 125.055 120.400 0.099 0.000 2.347 55 D HA 0.127 4.771 4.640 0.007 0.000 0.235 55 D C 0.675 177.012 176.300 0.061 0.000 1.149 55 D CA -0.311 53.737 54.000 0.079 0.000 0.850 55 D CB 0.744 41.582 40.800 0.064 0.000 1.061 55 D HN 0.539 nan 8.370 nan 0.000 0.487 56 L N 3.394 124.652 121.223 0.058 0.000 2.786 56 L HA 0.022 4.366 4.340 0.007 0.000 0.250 56 L C 1.400 178.290 176.870 0.034 0.000 1.151 56 L CA 0.581 55.447 54.840 0.044 0.000 0.910 56 L CB -0.284 41.800 42.059 0.043 0.000 1.082 56 L HN 0.395 nan 8.230 nan 0.000 0.433 57 K N -0.134 120.286 120.400 0.033 0.000 2.402 57 K HA 0.168 4.493 4.320 0.007 0.000 0.204 57 K C 0.627 177.241 176.600 0.023 0.000 1.056 57 K CA -0.145 56.157 56.287 0.024 0.000 1.069 57 K CB 0.903 33.414 32.500 0.020 0.000 0.888 57 K HN 0.051 nan 8.250 nan 0.000 0.546 58 R N 2.929 123.446 120.500 0.029 0.000 2.352 58 R HA 0.189 4.533 4.340 0.007 0.000 0.304 58 R C -2.555 173.762 176.300 0.029 0.000 1.104 58 R CA -1.659 54.457 56.100 0.026 0.000 0.991 58 R CB 0.774 31.090 30.300 0.027 0.000 1.140 58 R HN -0.099 nan 8.270 nan 0.000 0.540 59 P HA 0.134 nan 4.420 nan 0.000 0.260 59 P C -0.037 177.278 177.300 0.025 0.000 1.185 59 P CA 0.601 63.716 63.100 0.024 0.000 0.763 59 P CB 1.175 32.886 31.700 0.019 0.000 0.776 60 G N 1.942 110.759 108.800 0.029 0.000 2.278 60 G HA2 0.166 4.130 3.960 0.007 0.000 0.265 60 G HA3 0.166 4.130 3.960 0.007 0.000 0.265 60 G C -1.453 173.471 174.900 0.040 0.000 1.329 60 G CA -0.631 44.487 45.100 0.030 0.000 1.017 60 G HN 0.531 nan 8.290 nan 0.000 0.472 61 S N -0.420 115.305 115.700 0.042 0.000 2.513 61 S HA 0.795 5.269 4.470 0.007 0.000 0.299 61 S C 0.415 175.046 174.600 0.051 0.000 1.087 61 S CA 0.200 58.434 58.200 0.056 0.000 1.012 61 S CB 1.547 64.781 63.200 0.056 0.000 1.044 61 S HN 1.654 nan 8.310 nan 0.000 0.485 62 S N 2.269 118.009 115.700 0.066 0.000 2.632 62 S HA 0.400 4.875 4.470 0.007 0.000 0.267 62 S C -2.217 172.386 174.600 0.006 0.000 1.276 62 S CA -1.065 57.157 58.200 0.036 0.000 0.998 62 S CB 0.386 63.613 63.200 0.046 0.000 0.953 62 S HN 0.340 nan 8.310 nan 0.000 0.547 63 P HA -0.009 nan 4.420 nan 0.000 0.219 63 P C 1.343 178.598 177.300 -0.074 0.000 1.146 63 P CA 1.291 64.366 63.100 -0.042 0.000 0.808 63 P CB 0.018 31.687 31.700 -0.052 0.000 0.779 64 M N -1.532 117.979 119.600 -0.148 0.000 2.349 64 M HA -0.088 4.396 4.480 0.007 0.000 0.266 64 M C 1.848 178.075 176.300 -0.120 0.000 1.076 64 M CA 1.408 56.536 55.300 -0.287 0.000 1.126 64 M CB -0.321 31.853 32.600 -0.709 0.000 1.392 64 M HN -0.017 nan 8.290 nan 0.000 0.440 65 E N -0.209 120.020 120.200 0.047 0.000 2.015 65 E HA -0.159 4.196 4.350 0.007 0.000 0.191 65 E C 1.948 178.624 176.600 0.128 0.000 0.991 65 E CA 1.405 57.929 56.400 0.207 0.000 0.802 65 E CB -0.136 29.680 29.700 0.194 0.000 0.759 65 E HN 0.254 nan 8.360 nan 0.000 0.447 66 V N 1.716 121.673 119.914 0.072 0.000 2.370 66 V HA -0.331 3.794 4.120 0.007 0.000 0.252 66 V C 2.383 178.513 176.094 0.060 0.000 1.068 66 V CA 1.982 64.317 62.300 0.058 0.000 1.061 66 V CB -0.485 31.358 31.823 0.032 0.000 0.656 66 V HN 0.346 nan 8.190 nan 0.000 0.455 67 M N -0.847 118.780 119.600 0.044 0.000 2.156 67 M HA -0.098 4.386 4.480 0.007 0.000 0.264 67 M C 2.115 178.469 176.300 0.091 0.000 1.067 67 M CA 1.725 57.052 55.300 0.044 0.000 1.131 67 M CB -0.102 32.499 32.600 0.002 0.000 1.368 67 M HN 0.392 nan 8.290 nan 0.000 0.416 68 L N 0.478 121.783 121.223 0.137 0.000 2.083 68 L HA -0.178 4.167 4.340 0.007 0.000 0.209 68 L C 2.327 179.342 176.870 0.242 0.000 1.083 68 L CA 1.813 56.779 54.840 0.211 0.000 0.752 68 L CB -0.648 41.598 42.059 0.313 0.000 0.899 68 L HN 0.227 nan 8.230 nan 0.000 0.433 69 R N -0.716 119.907 120.500 0.204 0.000 2.070 69 R HA -0.128 4.216 4.340 0.007 0.000 0.233 69 R C 2.268 178.665 176.300 0.161 0.000 1.137 69 R CA 1.718 57.940 56.100 0.202 0.000 0.945 69 R CB -0.618 29.762 30.300 0.133 0.000 0.845 69 R HN 0.515 nan 8.270 nan 0.000 0.430 70 A N -0.027 122.859 122.820 0.110 0.000 1.858 70 A HA -0.142 4.182 4.320 0.007 0.000 0.216 70 A C 2.232 179.860 177.584 0.073 0.000 1.190 70 A CA 1.914 53.992 52.037 0.069 0.000 0.617 70 A CB -0.900 18.130 19.000 0.049 0.000 0.827 70 A HN 0.323 nan 8.150 nan 0.000 0.443 71 V N -3.471 116.506 119.914 0.106 0.000 2.667 71 V HA -0.083 4.041 4.120 0.007 0.000 0.252 71 V C 2.200 178.398 176.094 0.172 0.000 1.065 71 V CA 1.804 64.168 62.300 0.106 0.000 1.083 71 V CB -1.105 30.772 31.823 0.090 0.000 0.692 71 V HN 0.424 nan 8.190 nan 0.000 0.468 72 F N 0.989 120.972 119.950 0.055 0.000 2.146 72 F HA 0.021 4.552 4.527 0.007 0.000 0.298 72 F C 2.226 178.052 175.800 0.043 0.000 1.096 72 F CA 1.767 59.803 58.000 0.060 0.000 1.275 72 F CB -0.438 38.605 39.000 0.071 0.000 1.008 72 F HN 0.045 nan 8.300 nan 0.000 0.480 73 M N 0.214 119.688 119.600 -0.210 0.000 2.086 73 M HA -0.167 4.317 4.480 0.007 0.000 0.261 73 M C 1.819 178.007 176.300 -0.188 0.000 1.067 73 M CA 1.550 56.651 55.300 -0.331 0.000 1.116 73 M CB -1.287 31.216 32.600 -0.162 0.000 1.348 73 M HN 0.221 nan 8.290 nan 0.000 0.407 74 Q N 0.077 119.834 119.800 -0.071 0.000 2.360 74 Q HA 0.064 4.408 4.340 0.007 0.000 0.202 74 Q C -0.155 175.840 176.000 -0.008 0.000 0.915 74 Q CA 0.063 55.843 55.803 -0.037 0.000 0.943 74 Q CB 0.212 28.942 28.738 -0.013 0.000 1.064 74 Q HN 0.459 nan 8.270 nan 0.000 0.511 75 Q N 1.142 120.952 119.800 0.016 0.000 2.453 75 Q HA -0.172 4.172 4.340 0.007 0.000 0.350 75 Q C -0.729 175.302 176.000 0.052 0.000 1.447 75 Q CA 0.740 56.579 55.803 0.061 0.000 0.968 75 Q CB -0.990 27.773 28.738 0.041 0.000 1.175 75 Q HN 0.291 nan 8.270 nan 0.000 0.354 76 R N 1.609 122.145 120.500 0.060 0.000 2.294 76 R HA 0.424 4.769 4.340 0.007 0.000 0.319 76 R C -2.112 174.211 176.300 0.038 0.000 0.984 76 R CA -2.022 54.102 56.100 0.041 0.000 0.861 76 R CB 0.828 31.150 30.300 0.036 0.000 1.104 76 R HN 0.089 nan 8.270 nan 0.000 0.451 77 P HA 0.122 nan 4.420 nan 0.000 0.267 77 P C -0.368 176.933 177.300 0.001 0.000 1.205 77 P CA 0.197 63.305 63.100 0.013 0.000 0.765 77 P CB 0.773 32.478 31.700 0.008 0.000 0.828 78 L N 3.097 124.312 121.223 -0.014 0.000 2.303 78 L HA 0.588 4.933 4.340 0.007 0.000 0.266 78 L C 0.772 177.612 176.870 -0.051 0.000 1.011 78 L CA -1.107 53.715 54.840 -0.029 0.000 0.818 78 L CB 2.036 44.064 42.059 -0.051 0.000 1.326 78 L HN 0.251 nan 8.230 nan 0.000 0.435 79 R N 1.635 122.108 120.500 -0.046 0.000 2.337 79 R HA 0.620 4.964 4.340 0.007 0.000 0.319 79 R C -1.274 174.980 176.300 -0.077 0.000 0.954 79 R CA -0.325 55.722 56.100 -0.088 0.000 0.840 79 R CB 1.244 31.521 30.300 -0.038 0.000 1.164 79 R HN 0.566 nan 8.270 nan 0.000 0.472 80 M N 4.066 123.572 119.600 -0.157 0.000 2.383 80 M HA 0.399 4.884 4.480 0.007 0.000 0.325 80 M C -1.045 175.173 176.300 -0.136 0.000 1.092 80 M CA -0.612 54.634 55.300 -0.090 0.000 0.961 80 M CB 1.931 34.425 32.600 -0.176 0.000 1.672 80 M HN 0.331 nan 8.290 nan 0.000 0.438 81 F N 3.957 123.865 119.950 -0.070 0.000 2.309 81 F HA 0.444 4.976 4.527 0.007 0.000 0.366 81 F C -0.526 175.254 175.800 -0.033 0.000 1.104 81 F CA -0.475 57.502 58.000 -0.038 0.000 1.179 81 F CB 0.212 39.196 39.000 -0.027 0.000 1.437 81 F HN 0.361 nan 8.300 nan 0.000 0.528 82 L N 3.043 124.310 121.223 0.072 0.000 2.276 82 L HA 0.872 5.216 4.340 0.007 0.000 0.286 82 L C 0.651 177.554 176.870 0.054 0.000 1.061 82 L CA -0.335 54.537 54.840 0.054 0.000 0.807 82 L CB 0.853 42.918 42.059 0.011 0.000 1.177 82 L HN 0.729 nan 8.230 nan 0.000 0.429 83 G N 3.460 112.300 108.800 0.066 0.000 2.353 83 G HA2 -0.055 3.909 3.960 0.007 0.000 0.615 83 G HA3 -0.055 3.909 3.960 0.007 0.000 0.615 83 G C -2.760 172.180 174.900 0.066 0.000 1.280 83 G CA -0.357 44.772 45.100 0.048 0.000 1.000 83 G HN 0.405 nan 8.290 nan 0.000 0.516 84 P HA 0.154 nan 4.420 nan 0.000 0.252 84 P C 0.575 177.892 177.300 0.029 0.000 1.218 84 P CA 0.397 63.517 63.100 0.034 0.000 0.807 84 P CB 0.386 32.118 31.700 0.054 0.000 1.072 85 K N 0.815 121.243 120.400 0.046 0.000 2.219 85 K HA 0.151 4.475 4.320 0.007 0.000 0.258 85 K C -0.181 176.446 176.600 0.046 0.000 1.008 85 K CA -0.085 56.231 56.287 0.048 0.000 0.928 85 K CB 0.499 33.036 32.500 0.062 0.000 0.983 85 K HN -0.032 nan 8.250 nan 0.000 0.484 86 Q N 2.115 121.941 119.800 0.044 0.000 2.375 86 Q HA 0.471 4.815 4.340 0.007 0.000 0.271 86 Q C -1.199 174.823 176.000 0.037 0.000 1.074 86 Q CA -0.794 55.033 55.803 0.039 0.000 0.808 86 Q CB 2.001 30.757 28.738 0.031 0.000 1.327 86 Q HN 0.459 nan 8.270 nan 0.000 0.441 87 L N 0.250 121.486 121.223 0.023 0.000 2.309 87 L HA 0.615 4.959 4.340 0.007 0.000 0.261 87 L C -0.501 176.375 176.870 0.009 0.000 1.021 87 L CA -0.829 54.006 54.840 -0.008 0.000 0.823 87 L CB 2.476 44.488 42.059 -0.078 0.000 1.366 87 L HN 0.534 nan 8.230 nan 0.000 0.423 88 T N 0.937 115.491 114.554 0.001 0.000 2.744 88 T HA 0.497 4.851 4.350 0.007 0.000 0.291 88 T C -0.949 173.787 174.700 0.061 0.000 0.957 88 T CA -0.158 61.954 62.100 0.020 0.000 1.002 88 T CB 0.668 69.537 68.868 0.003 0.000 0.919 88 T HN 0.298 nan 8.240 nan 0.000 0.468 89 F N 3.092 122.985 119.950 -0.096 0.000 2.536 89 F HA 0.442 4.973 4.527 0.006 0.000 0.322 89 F C 0.020 175.763 175.800 -0.096 0.000 1.144 89 F CA -1.143 56.784 58.000 -0.122 0.000 0.924 89 F CB 1.038 39.938 39.000 -0.166 0.000 1.181 89 F HN 0.527 nan 8.300 nan 0.000 0.438 90 E N 4.178 123.950 120.200 -0.713 0.000 2.252 90 E HA -0.198 4.156 4.350 0.007 0.000 0.218 90 E C 1.032 177.435 176.600 -0.328 0.000 1.253 90 E CA 1.197 57.223 56.400 -0.624 0.000 0.705 90 E CB -1.550 27.601 29.700 -0.915 0.000 1.172 90 E HN 1.425 nan 8.360 nan 0.000 0.369 91 G N -0.030 108.651 108.800 -0.198 0.000 2.233 91 G HA2 -0.368 3.596 3.960 0.007 0.000 0.270 91 G HA3 -0.368 3.596 3.960 0.007 0.000 0.270 91 G C 0.193 175.038 174.900 -0.092 0.000 1.011 91 G CA 1.327 46.356 45.100 -0.117 0.000 0.762 91 G HN 0.342 nan 8.290 nan 0.000 0.511 92 K N -0.030 120.312 120.400 -0.096 0.000 2.508 92 K HA 0.480 4.804 4.320 0.007 0.000 0.260 92 K C -2.844 173.750 176.600 -0.011 0.000 0.949 92 K CA -2.079 54.177 56.287 -0.051 0.000 0.834 92 K CB 3.252 35.715 32.500 -0.061 0.000 1.365 92 K HN -0.030 nan 8.250 nan 0.000 0.437 93 P HA 0.187 nan 4.420 nan 0.000 0.279 93 P C -1.429 175.903 177.300 0.052 0.000 1.239 93 P CA -0.302 62.815 63.100 0.028 0.000 0.789 93 P CB 1.276 32.988 31.700 0.020 0.000 0.933 94 A N 4.118 126.978 122.820 0.067 0.000 2.422 94 A HA 0.556 4.880 4.320 0.007 0.000 0.302 94 A C -0.312 177.316 177.584 0.073 0.000 1.041 94 A CA -0.910 51.181 52.037 0.089 0.000 0.708 94 A CB 0.892 19.966 19.000 0.124 0.000 1.257 94 A HN 0.463 nan 8.150 nan 0.000 0.414 95 L N 1.742 123.019 121.223 0.089 0.000 2.455 95 L HA 0.205 4.549 4.340 0.007 0.000 0.272 95 L C 0.938 177.879 176.870 0.118 0.000 1.174 95 L CA -0.049 54.841 54.840 0.085 0.000 0.869 95 L CB 0.536 42.638 42.059 0.072 0.000 1.130 95 L HN 0.882 nan 8.230 nan 0.000 0.474 96 E N 2.607 122.866 120.200 0.098 0.000 2.392 96 E HA 0.168 4.522 4.350 0.007 0.000 0.264 96 E C -1.030 175.660 176.600 0.150 0.000 1.024 96 E CA -0.709 55.765 56.400 0.124 0.000 0.903 96 E CB 1.033 30.793 29.700 0.100 0.000 0.963 96 E HN 0.334 nan 8.360 nan 0.000 0.432 97 L N 6.382 127.730 121.223 0.208 0.000 2.272 97 L HA 0.282 4.626 4.340 0.007 0.000 0.289 97 L C 0.244 177.167 176.870 0.090 0.000 1.032 97 L CA 0.047 54.979 54.840 0.153 0.000 0.810 97 L CB 1.246 43.426 42.059 0.202 0.000 1.205 97 L HN 0.731 nan 8.230 nan 0.000 0.422 98 I N 1.159 121.764 120.570 0.058 0.000 4.187 98 I HA 0.470 4.644 4.170 0.007 0.000 0.326 98 I C 0.441 176.518 176.117 -0.067 0.000 1.302 98 I CA -0.291 61.009 61.300 0.000 0.000 1.196 98 I CB 0.200 38.209 38.000 0.014 0.000 1.095 98 I HN 0.615 nan 8.210 nan 0.000 0.411 99 R N 2.382 122.866 120.500 -0.027 0.000 2.644 99 R HA 0.612 4.957 4.340 0.007 0.000 0.257 99 R C -1.792 174.556 176.300 0.081 0.000 1.082 99 R CA -0.582 55.471 56.100 -0.078 0.000 0.927 99 R CB 1.716 31.831 30.300 -0.308 0.000 1.258 99 R HN 0.356 nan 8.270 nan 0.000 0.459 100 M N 1.672 121.284 119.600 0.021 0.000 2.421 100 M HA 0.663 5.147 4.480 0.007 0.000 0.287 100 M C -1.695 174.628 176.300 0.038 0.000 1.183 100 M CA -1.016 54.314 55.300 0.050 0.000 0.916 100 M CB 2.574 35.146 32.600 -0.046 0.000 1.701 100 M HN 0.176 nan 8.290 nan 0.000 0.470 101 V N 0.981 120.936 119.914 0.068 0.000 2.686 101 V HA 0.390 4.515 4.120 0.007 0.000 0.306 101 V C -0.481 175.630 176.094 0.028 0.000 1.065 101 V CA -0.568 61.760 62.300 0.047 0.000 0.894 101 V CB 1.965 33.835 31.823 0.078 0.000 1.004 101 V HN 1.010 nan 8.190 nan 0.000 0.424 102 E N 1.883 122.092 120.200 0.016 0.000 2.414 102 E HA 0.114 4.469 4.350 0.007 0.000 0.263 102 E C -0.535 176.072 176.600 0.012 0.000 1.000 102 E CA -0.355 56.052 56.400 0.011 0.000 0.914 102 E CB 0.642 30.349 29.700 0.011 0.000 0.948 102 E HN 0.803 nan 8.360 nan 0.000 0.444 103 c N 3.618 122.221 118.600 0.006 0.000 2.632 103 c HA 0.045 4.619 4.570 0.007 0.000 0.415 103 c C 1.764 175.858 174.090 0.005 0.000 1.332 103 c CA 0.002 56.334 56.329 0.004 0.000 1.874 103 c CB -0.094 42.414 42.510 -0.002 0.000 2.596 103 c HN 0.831 nan 8.230 nan 0.000 0.590 104 S N 1.958 117.662 115.700 0.006 0.000 2.502 104 S HA 0.457 4.931 4.470 0.007 0.000 0.215 104 S C 0.595 175.197 174.600 0.003 0.000 1.009 104 S CA 0.328 58.531 58.200 0.005 0.000 0.908 104 S CB 0.298 63.502 63.200 0.006 0.000 0.801 104 S HN 1.227 nan 8.310 nan 0.000 0.505 105 G N 1.470 110.271 108.800 0.002 0.000 2.342 105 G HA2 0.343 4.307 3.960 0.007 0.000 0.297 105 G HA3 0.343 4.307 3.960 0.007 0.000 0.297 105 G C -0.112 174.787 174.900 -0.002 0.000 1.313 105 G CA -0.248 44.852 45.100 0.001 0.000 0.830 105 G HN 0.128 nan 8.290 nan 0.000 0.506 106 K N -0.330 120.069 120.400 -0.002 0.000 2.209 106 K HA -0.089 4.235 4.320 0.007 0.000 0.204 106 K C 1.798 178.395 176.600 -0.004 0.000 1.048 106 K CA 1.588 57.873 56.287 -0.004 0.000 0.940 106 K CB -0.118 32.380 32.500 -0.003 0.000 0.729 106 K HN 0.383 nan 8.250 nan 0.000 0.451 107 Q N 2.184 121.983 119.800 -0.002 0.000 1.927 107 Q HA -0.201 4.143 4.340 0.007 0.000 0.210 107 Q C 1.939 177.939 176.000 -0.001 0.000 1.001 107 Q CA 2.305 58.108 55.803 -0.001 0.000 0.862 107 Q CB -0.667 28.072 28.738 0.002 0.000 0.934 107 Q HN 0.727 nan 8.270 nan 0.000 0.420 108 D N -0.706 119.695 120.400 0.001 0.000 2.378 108 D HA -0.085 4.559 4.640 0.007 0.000 0.222 108 D C 0.202 176.498 176.300 -0.008 0.000 0.980 108 D CA 0.230 54.232 54.000 0.003 0.000 0.907 108 D CB -0.140 40.667 40.800 0.012 0.000 0.899 108 D HN 0.058 nan 8.370 nan 0.000 0.527 109 c N 1.711 120.304 118.600 -0.011 0.000 3.164 109 c HA 0.389 4.963 4.570 0.007 0.000 0.250 109 c C -2.347 171.732 174.090 -0.019 0.000 1.151 109 c CA -1.348 54.969 56.329 -0.021 0.000 1.449 109 c CB 0.514 43.013 42.510 -0.018 0.000 1.825 109 c HN 0.132 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 63.089 63.100 -0.019 0.000 0.800 110 P CB 0.000 31.687 31.700 -0.022 0.000 0.726