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 2b9p_1_Y DATA FIRST_RESID 1 DATA SEQUENCE SKQPDKQRKS QRRAPLHERH KQVRATLSAD LREEYGXXXV RVNAGDTVEV DATA SEQUENCE LRGDFAGEEG EVINVDLDKA VIHVEDVTLE KTDGEEVPRP LDTSNVRVTD DATA SEQUENCE LDLEDEKREA RLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.601 174.600 0.002 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 K N 1.050 121.451 120.400 0.002 0.000 2.788 2 K HA 0.345 4.665 4.320 0.000 0.000 0.190 2 K C -0.551 176.051 176.600 0.002 0.000 1.143 2 K CA 0.272 56.561 56.287 0.002 0.000 1.099 2 K CB 0.699 33.200 32.500 0.002 0.000 0.767 2 K HN 0.826 nan 8.250 nan 0.000 0.466 3 Q N 0.158 119.960 119.800 0.003 0.000 2.575 3 Q HA 0.346 4.686 4.340 0.000 0.000 0.290 3 Q C -2.756 173.246 176.000 0.003 0.000 0.963 3 Q CA -1.873 53.932 55.803 0.003 0.000 0.783 3 Q CB 2.548 31.288 28.738 0.003 0.000 1.467 3 Q HN -0.077 nan 8.270 nan 0.000 0.402 4 P HA 0.129 nan 4.420 nan 0.000 0.273 4 P C -0.701 176.602 177.300 0.004 0.000 1.428 4 P CA 0.760 63.862 63.100 0.003 0.000 0.995 4 P CB 0.652 32.353 31.700 0.003 0.000 1.286 5 D N 2.364 122.766 120.400 0.004 0.000 4.401 5 D HA -0.107 4.533 4.640 0.000 0.000 0.105 5 D C 0.748 177.052 176.300 0.005 0.000 0.401 5 D CA 0.360 54.362 54.000 0.005 0.000 0.582 5 D CB -0.992 39.811 40.800 0.005 0.000 1.635 5 D HN 0.219 nan 8.370 nan 0.000 0.095 6 K N 0.803 121.206 120.400 0.005 0.000 2.525 6 K HA 0.107 4.427 4.320 0.000 0.000 0.192 6 K C 1.494 178.098 176.600 0.006 0.000 1.029 6 K CA 0.486 56.776 56.287 0.005 0.000 1.029 6 K CB 0.168 32.671 32.500 0.004 0.000 0.814 6 K HN 0.415 nan 8.250 nan 0.000 0.503 7 Q N 0.599 120.403 119.800 0.006 0.000 2.163 7 Q HA 0.019 4.359 4.340 0.000 0.000 0.198 7 Q C 1.621 177.626 176.000 0.008 0.000 0.954 7 Q CA 0.737 56.544 55.803 0.006 0.000 0.851 7 Q CB 0.139 28.880 28.738 0.006 0.000 0.928 7 Q HN 0.272 nan 8.270 nan 0.000 0.459 8 R N 0.292 120.797 120.500 0.009 0.000 2.276 8 R HA -0.001 4.339 4.340 0.000 0.000 0.203 8 R C 1.419 177.726 176.300 0.011 0.000 1.017 8 R CA 0.596 56.702 56.100 0.010 0.000 1.010 8 R CB 0.118 30.423 30.300 0.009 0.000 0.900 8 R HN -0.070 nan 8.270 nan 0.000 0.469 9 K N 0.005 120.411 120.400 0.010 0.000 2.284 9 K HA 0.045 4.365 4.320 0.000 0.000 0.198 9 K C 1.535 178.142 176.600 0.012 0.000 1.048 9 K CA 0.865 57.158 56.287 0.010 0.000 0.987 9 K CB 0.630 33.135 32.500 0.008 0.000 0.800 9 K HN 0.085 nan 8.250 nan 0.000 0.486 10 S N -0.824 114.883 115.700 0.012 0.000 2.730 10 S HA 0.120 4.590 4.470 0.000 0.000 0.244 10 S C 1.333 175.945 174.600 0.020 0.000 1.022 10 S CA -0.406 57.802 58.200 0.014 0.000 1.014 10 S CB 0.362 63.569 63.200 0.011 0.000 0.963 10 S HN 0.259 nan 8.310 nan 0.000 0.540 11 Q N 1.861 121.674 119.800 0.020 0.000 2.499 11 Q HA 0.191 4.531 4.340 0.000 0.000 0.213 11 Q C 2.094 178.113 176.000 0.033 0.000 0.929 11 Q CA 0.280 56.098 55.803 0.025 0.000 0.904 11 Q CB 0.087 28.835 28.738 0.018 0.000 1.052 11 Q HN 0.667 nan 8.270 nan 0.000 0.589 12 R N -1.109 119.407 120.500 0.027 0.000 2.257 12 R HA 0.294 4.634 4.340 0.000 0.000 0.195 12 R C 1.999 178.316 176.300 0.028 0.000 0.921 12 R CA -0.125 55.992 56.100 0.028 0.000 1.069 12 R CB 0.001 30.314 30.300 0.021 0.000 1.115 12 R HN -0.007 nan 8.270 nan 0.000 0.571 13 R N 1.356 121.869 120.500 0.023 0.000 2.093 13 R HA 0.190 4.530 4.340 0.000 0.000 0.224 13 R C 1.274 177.588 176.300 0.023 0.000 1.101 13 R CA 0.972 57.084 56.100 0.020 0.000 0.979 13 R CB -0.069 30.240 30.300 0.015 0.000 0.877 13 R HN 0.217 nan 8.270 nan 0.000 0.441 14 A N 2.044 124.880 122.820 0.026 0.000 2.599 14 A HA 0.275 4.595 4.320 0.000 0.000 0.257 14 A C -2.047 175.563 177.584 0.043 0.000 1.641 14 A CA -1.045 51.008 52.037 0.027 0.000 0.842 14 A CB -0.767 18.247 19.000 0.022 0.000 1.599 14 A HN -0.063 nan 8.150 nan 0.000 0.585 15 P HA 0.043 nan 4.420 nan 0.000 0.256 15 P C 0.244 177.631 177.300 0.146 0.000 1.173 15 P CA 0.266 63.413 63.100 0.079 0.000 0.768 15 P CB 0.063 31.787 31.700 0.040 0.000 0.758 16 L N 3.457 124.798 121.223 0.197 0.000 2.079 16 L HA -0.226 4.114 4.340 0.000 0.000 0.210 16 L C 2.066 179.032 176.870 0.160 0.000 1.081 16 L CA 1.993 56.922 54.840 0.147 0.000 0.752 16 L CB -1.479 40.639 42.059 0.098 0.000 0.896 16 L HN 0.511 nan 8.230 nan 0.000 0.433 17 H N -0.509 118.594 119.070 0.055 0.000 2.426 17 H HA -0.160 4.396 4.556 0.000 0.000 0.298 17 H C 2.122 177.529 175.328 0.131 0.000 1.107 17 H CA 1.223 57.334 56.048 0.105 0.000 1.298 17 H CB -0.367 29.442 29.762 0.079 0.000 1.377 17 H HN 0.455 nan 8.280 nan 0.000 0.519 18 E N 0.489 120.811 120.200 0.203 0.000 2.147 18 E HA -0.225 4.125 4.350 0.000 0.000 0.199 18 E C 2.129 178.774 176.600 0.075 0.000 1.005 18 E CA 0.921 57.385 56.400 0.106 0.000 0.810 18 E CB -0.044 29.698 29.700 0.071 0.000 0.736 18 E HN 0.497 nan 8.360 nan 0.000 0.460 19 R N -0.301 120.250 120.500 0.085 0.000 2.115 19 R HA -0.112 4.228 4.340 0.000 0.000 0.230 19 R C 2.449 178.792 176.300 0.071 0.000 1.111 19 R CA 1.022 57.155 56.100 0.056 0.000 0.976 19 R CB -0.513 29.812 30.300 0.042 0.000 0.870 19 R HN 0.441 nan 8.270 nan 0.000 0.445 20 H N 2.814 121.885 119.070 0.001 0.000 2.289 20 H HA -0.234 4.322 4.556 0.000 0.000 0.294 20 H C 1.738 177.076 175.328 0.016 0.000 1.095 20 H CA 2.448 58.495 56.048 -0.002 0.000 1.256 20 H CB 0.023 29.790 29.762 0.008 0.000 1.359 20 H HN 0.177 nan 8.280 nan 0.000 0.487 21 K N 0.366 120.663 120.400 -0.171 0.000 2.277 21 K HA -0.276 4.044 4.320 0.000 0.000 0.206 21 K C 1.969 178.485 176.600 -0.139 0.000 1.044 21 K CA 2.321 58.487 56.287 -0.201 0.000 0.932 21 K CB -0.350 32.111 32.500 -0.066 0.000 0.726 21 K HN 0.579 nan 8.250 nan 0.000 0.473 22 Q N 0.791 120.549 119.800 -0.070 0.000 2.123 22 Q HA 0.022 4.362 4.340 0.000 0.000 0.196 22 Q C 2.100 178.084 176.000 -0.027 0.000 0.958 22 Q CA 0.945 56.729 55.803 -0.032 0.000 0.841 22 Q CB 0.103 28.841 28.738 -0.001 0.000 0.915 22 Q HN 0.137 nan 8.270 nan 0.000 0.455 23 V N 1.782 121.690 119.914 -0.009 0.000 3.244 23 V HA -0.194 3.926 4.120 0.000 0.000 0.273 23 V C 1.033 177.123 176.094 -0.006 0.000 1.180 23 V CA 1.001 63.316 62.300 0.026 0.000 1.182 23 V CB -1.108 30.787 31.823 0.120 0.000 0.796 23 V HN 0.245 nan 8.190 nan 0.000 0.543 24 R N -0.042 120.418 120.500 -0.066 0.000 2.758 24 R HA 0.394 4.734 4.340 0.000 0.000 0.263 24 R C 0.288 176.578 176.300 -0.016 0.000 1.010 24 R CA 0.881 56.944 56.100 -0.062 0.000 1.114 24 R CB 0.240 30.491 30.300 -0.082 0.000 0.985 24 R HN 0.501 nan 8.270 nan 0.000 0.439 25 A N 0.098 122.916 122.820 -0.003 0.000 2.908 25 A HA 0.289 4.609 4.320 0.000 0.000 0.272 25 A C -0.515 177.082 177.584 0.022 0.000 1.010 25 A CA -0.192 51.851 52.037 0.009 0.000 0.545 25 A CB -0.060 18.948 19.000 0.012 0.000 1.617 25 A HN 0.737 nan 8.150 nan 0.000 0.770 26 T N -3.311 111.256 114.554 0.023 0.000 2.560 26 T HA 0.928 5.278 4.350 0.000 0.000 0.208 26 T C -0.096 174.618 174.700 0.023 0.000 0.757 26 T CA 0.939 63.057 62.100 0.029 0.000 1.366 26 T CB 0.019 68.899 68.868 0.019 0.000 1.689 26 T HN 2.572 nan 8.240 nan 0.000 0.447 27 L N -1.583 119.647 121.223 0.012 0.000 2.359 27 L HA 0.531 4.871 4.340 0.000 0.000 0.318 27 L C 0.583 177.449 176.870 -0.006 0.000 0.627 27 L CA -0.411 54.433 54.840 0.007 0.000 1.175 27 L CB -0.834 41.234 42.059 0.015 0.000 1.714 27 L HN 1.007 nan 8.230 nan 0.000 0.334 28 S N 0.471 116.166 115.700 -0.008 0.000 2.817 28 S HA 0.491 4.961 4.470 0.000 0.000 0.252 28 S C 1.193 175.773 174.600 -0.033 0.000 1.397 28 S CA 0.710 58.900 58.200 -0.017 0.000 0.986 28 S CB -0.327 62.864 63.200 -0.015 0.000 0.947 28 S HN 1.482 nan 8.310 nan 0.000 0.554 29 A N 1.281 124.078 122.820 -0.038 0.000 1.849 29 A HA 0.085 4.406 4.320 0.000 0.000 0.214 29 A C 1.614 179.147 177.584 -0.086 0.000 1.269 29 A CA 1.204 53.209 52.037 -0.054 0.000 0.605 29 A CB -1.772 17.203 19.000 -0.041 0.000 0.937 29 A HN 1.030 nan 8.150 nan 0.000 0.461 30 D N 1.213 121.568 120.400 -0.074 0.000 1.526 30 D HA -0.319 4.321 4.640 0.000 0.000 0.561 30 D C 1.632 177.823 176.300 -0.182 0.000 1.450 30 D CA 1.841 55.783 54.000 -0.097 0.000 1.448 30 D CB -1.417 39.351 40.800 -0.055 0.000 2.290 30 D HN 0.462 nan 8.370 nan 0.000 0.686 31 L N -0.793 120.331 121.223 -0.166 0.000 2.352 31 L HA -0.396 3.944 4.340 0.000 0.000 0.247 31 L C 2.663 179.213 176.870 -0.532 0.000 1.123 31 L CA 2.528 57.211 54.840 -0.261 0.000 0.824 31 L CB -1.740 40.311 42.059 -0.014 0.000 0.987 31 L HN 0.428 nan 8.230 nan 0.000 0.426 32 R N 0.488 120.846 120.500 -0.236 0.000 1.562 32 R HA -0.282 4.058 4.340 0.000 0.000 0.092 32 R C 2.155 178.284 176.300 -0.286 0.000 0.444 32 R CA 2.174 58.165 56.100 -0.182 0.000 1.900 32 R CB -0.446 29.805 30.300 -0.081 0.000 0.454 32 R HN 0.732 nan 8.270 nan 0.000 0.746 33 E N 0.403 120.507 120.200 -0.161 0.000 2.782 33 E HA -0.408 3.942 4.350 0.000 0.000 0.241 33 E C 1.184 177.653 176.600 -0.217 0.000 0.998 33 E CA 2.815 59.131 56.400 -0.139 0.000 1.535 33 E CB -1.500 28.130 29.700 -0.117 0.000 1.442 33 E HN 0.812 nan 8.360 nan 0.000 0.461 34 E N 1.009 120.961 120.200 -0.413 0.000 2.324 34 E HA -0.176 4.174 4.350 0.000 0.000 0.205 34 E C 0.756 177.021 176.600 -0.558 0.000 1.031 34 E CA 2.011 58.019 56.400 -0.654 0.000 0.836 34 E CB -0.624 28.321 29.700 -1.258 0.000 0.742 34 E HN 0.787 nan 8.360 nan 0.000 0.491 35 Y N -4.566 115.736 120.300 0.005 0.000 1.726 35 Y HA 0.364 4.914 4.550 0.000 0.000 0.355 35 Y C 0.113 176.016 175.900 0.006 0.000 1.561 35 Y CA -1.025 57.078 58.100 0.005 0.000 1.061 35 Y CB -0.350 38.114 38.460 0.007 0.000 4.985 35 Y HN 0.015 nan 8.280 nan 0.000 0.079 41 R N 2.186 122.675 120.500 -0.018 0.000 1.712 41 R HA -0.071 4.269 4.340 0.000 0.000 0.399 41 R C -0.616 175.696 176.300 0.020 0.000 1.166 41 R CA 0.158 56.247 56.100 -0.019 0.000 0.748 41 R CB -1.536 28.710 30.300 -0.091 0.000 2.558 41 R HN 0.576 nan 8.270 nan 0.000 0.492 42 V N 2.508 122.461 119.914 0.065 0.000 3.882 42 V HA 0.388 4.508 4.120 0.000 0.000 0.271 42 V C 1.363 177.492 176.094 0.059 0.000 1.026 42 V CA -0.187 62.165 62.300 0.085 0.000 0.841 42 V CB 1.030 32.948 31.823 0.158 0.000 1.206 42 V HN 0.717 nan 8.190 nan 0.000 0.404 43 N N -2.193 116.543 118.700 0.060 0.000 2.128 43 N HA 0.325 5.065 4.740 0.000 0.000 0.276 43 N C 0.554 176.080 175.510 0.025 0.000 1.008 43 N CA 0.980 54.049 53.050 0.032 0.000 0.762 43 N CB 1.379 39.884 38.487 0.031 0.000 1.811 43 N HN 0.845 nan 8.380 nan 0.000 0.722 44 A N 0.426 123.273 122.820 0.045 0.000 3.436 44 A HA -0.154 4.166 4.320 0.000 0.000 0.280 44 A C 1.238 178.838 177.584 0.027 0.000 2.214 44 A CA 1.101 53.163 52.037 0.041 0.000 0.911 44 A CB -2.136 16.872 19.000 0.014 0.000 1.300 44 A HN 0.459 nan 8.150 nan 0.000 0.567 45 G N 1.139 109.946 108.800 0.013 0.000 3.356 45 G HA2 0.337 4.297 3.960 0.000 0.000 0.239 45 G HA3 0.337 4.297 3.960 0.000 0.000 0.239 45 G C 0.253 175.160 174.900 0.011 0.000 1.252 45 G CA 1.426 46.532 45.100 0.010 0.000 1.611 45 G HN 0.965 nan 8.290 nan 0.000 0.580 46 D N -0.321 120.089 120.400 0.017 0.000 2.403 46 D HA 0.316 4.956 4.640 0.000 0.000 0.278 46 D C 0.482 176.790 176.300 0.012 0.000 1.230 46 D CA -0.071 53.939 54.000 0.017 0.000 1.062 46 D CB 1.214 42.029 40.800 0.025 0.000 1.119 46 D HN 0.017 nan 8.370 nan 0.000 0.557 47 T N -1.295 113.266 114.554 0.012 0.000 2.940 47 T HA 0.670 5.020 4.350 0.000 0.000 0.288 47 T C -0.276 174.428 174.700 0.006 0.000 1.045 47 T CA -0.376 61.727 62.100 0.006 0.000 1.018 47 T CB 0.853 69.722 68.868 0.003 0.000 1.151 47 T HN 0.214 nan 8.240 nan 0.000 0.529 48 V N 0.490 120.405 119.914 0.001 0.000 3.565 48 V HA 0.587 4.707 4.120 0.000 0.000 0.321 48 V C -1.755 174.337 176.094 -0.004 0.000 1.820 48 V CA -0.856 61.445 62.300 0.001 0.000 0.922 48 V CB 1.568 33.393 31.823 0.004 0.000 0.909 48 V HN 0.805 nan 8.190 nan 0.000 0.481 49 E N 0.528 120.726 120.200 -0.003 0.000 2.635 49 E HA 0.268 4.618 4.350 0.000 0.000 0.388 49 E C -0.669 175.933 176.600 0.004 0.000 1.027 49 E CA 0.135 56.533 56.400 -0.004 0.000 0.713 49 E CB 1.311 31.011 29.700 0.000 0.000 1.536 49 E HN 0.467 nan 8.360 nan 0.000 0.388 50 V N 2.821 122.736 119.914 0.001 0.000 4.080 50 V HA -0.201 3.919 4.120 0.000 0.000 0.293 50 V C 1.489 177.596 176.094 0.021 0.000 1.078 50 V CA 1.838 64.146 62.300 0.013 0.000 1.202 50 V CB -0.047 31.791 31.823 0.024 0.000 1.180 50 V HN 0.688 nan 8.190 nan 0.000 0.461 51 L N -2.502 118.738 121.223 0.028 0.000 4.061 51 L HA 0.530 4.870 4.340 0.000 0.000 0.403 51 L C -0.122 176.764 176.870 0.026 0.000 1.233 51 L CA 0.092 54.946 54.840 0.024 0.000 1.323 51 L CB -0.772 41.296 42.059 0.015 0.000 1.460 51 L HN 0.747 nan 8.230 nan 0.000 0.601 52 R N -0.146 120.377 120.500 0.038 0.000 2.712 52 R HA 0.616 4.956 4.340 0.000 0.000 0.272 52 R C -0.414 175.917 176.300 0.051 0.000 1.032 52 R CA -0.347 55.773 56.100 0.034 0.000 0.874 52 R CB 1.506 31.821 30.300 0.024 0.000 1.256 52 R HN 0.283 nan 8.270 nan 0.000 0.468 53 G N 2.217 111.033 108.800 0.027 0.000 3.391 53 G HA2 -0.203 3.757 3.960 0.000 0.000 0.675 53 G HA3 -0.203 3.757 3.960 0.000 0.000 0.675 53 G C 0.072 174.957 174.900 -0.024 0.000 0.899 53 G CA 0.053 45.161 45.100 0.013 0.000 0.755 53 G HN 0.811 nan 8.290 nan 0.000 0.475 54 D N 1.079 121.411 120.400 -0.113 0.000 5.591 54 D HA -0.345 4.295 4.640 0.000 0.000 0.357 54 D C 2.006 178.220 176.300 -0.144 0.000 1.674 54 D CA 2.747 56.629 54.000 -0.196 0.000 1.017 54 D CB -0.769 39.807 40.800 -0.374 0.000 0.725 54 D HN 0.658 nan 8.370 nan 0.000 0.843 55 F N 1.529 121.470 119.950 -0.016 0.000 2.411 55 F HA -0.069 4.458 4.527 0.000 0.000 0.299 55 F C 1.720 177.511 175.800 -0.015 0.000 1.077 55 F CA 0.164 58.154 58.000 -0.018 0.000 1.439 55 F CB -0.421 38.564 39.000 -0.025 0.000 1.085 55 F HN -0.025 nan 8.300 nan 0.000 0.564 56 A N 0.780 123.674 122.820 0.124 0.000 2.642 56 A HA 0.224 4.544 4.320 0.000 0.000 0.228 56 A C 1.423 179.045 177.584 0.063 0.000 1.045 56 A CA 0.506 52.586 52.037 0.073 0.000 0.760 56 A CB -0.797 18.222 19.000 0.031 0.000 0.958 56 A HN 0.959 nan 8.150 nan 0.000 0.505 57 G N 1.089 109.916 108.800 0.045 0.000 2.352 57 G HA2 -0.112 3.848 3.960 0.000 0.000 0.283 57 G HA3 -0.112 3.848 3.960 0.000 0.000 0.283 57 G C -0.173 174.752 174.900 0.042 0.000 0.946 57 G CA 0.909 46.029 45.100 0.034 0.000 1.317 57 G HN 1.148 nan 8.290 nan 0.000 0.478 58 E N -0.410 119.816 120.200 0.042 0.000 2.378 58 E HA 0.606 4.956 4.350 0.000 0.000 0.265 58 E C 0.090 176.698 176.600 0.013 0.000 0.932 58 E CA -0.938 55.485 56.400 0.039 0.000 0.795 58 E CB 1.194 30.930 29.700 0.060 0.000 1.296 58 E HN 0.554 nan 8.360 nan 0.000 0.438 59 E N 0.602 120.804 120.200 0.004 0.000 2.171 59 E HA 0.725 5.075 4.350 0.000 0.000 0.271 59 E C -0.236 176.351 176.600 -0.021 0.000 0.916 59 E CA -0.921 55.476 56.400 -0.006 0.000 0.774 59 E CB 2.047 31.747 29.700 -0.001 0.000 1.128 59 E HN 0.574 nan 8.360 nan 0.000 0.403 60 G N 1.714 110.500 108.800 -0.023 0.000 2.494 60 G HA2 0.457 4.418 3.960 0.000 0.000 0.308 60 G HA3 0.457 4.418 3.960 0.000 0.000 0.308 60 G C -1.507 173.380 174.900 -0.022 0.000 1.263 60 G CA -0.719 44.361 45.100 -0.033 0.000 0.840 60 G HN 0.454 nan 8.290 nan 0.000 0.479 61 E N -1.467 118.719 120.200 -0.024 0.000 2.433 61 E HA 0.565 4.915 4.350 0.000 0.000 0.278 61 E C -0.857 175.738 176.600 -0.009 0.000 0.976 61 E CA -0.715 55.678 56.400 -0.012 0.000 0.793 61 E CB 2.111 31.807 29.700 -0.008 0.000 1.311 61 E HN 0.387 nan 8.360 nan 0.000 0.460 62 V N 3.148 123.062 119.914 0.001 0.000 2.405 62 V HA 0.114 4.234 4.120 0.000 0.000 0.264 62 V C 0.911 177.012 176.094 0.011 0.000 1.048 62 V CA 0.412 62.717 62.300 0.009 0.000 0.966 62 V CB -0.256 31.575 31.823 0.013 0.000 1.015 62 V HN 0.596 nan 8.190 nan 0.000 0.477 63 I N 3.512 124.095 120.570 0.021 0.000 2.512 63 I HA 0.182 4.352 4.170 0.000 0.000 0.247 63 I C 0.290 176.417 176.117 0.017 0.000 1.094 63 I CA 0.593 61.906 61.300 0.022 0.000 1.427 63 I CB 0.128 38.153 38.000 0.041 0.000 1.149 63 I HN 0.559 nan 8.210 nan 0.000 0.438 64 N N 0.880 119.596 118.700 0.026 0.000 2.519 64 N HA 0.221 4.961 4.740 0.000 0.000 0.291 64 N C -0.951 174.561 175.510 0.004 0.000 1.107 64 N CA -0.320 52.731 53.050 0.002 0.000 0.904 64 N CB 2.788 41.260 38.487 -0.025 0.000 1.500 64 N HN -0.235 nan 8.380 nan 0.000 0.510 65 V N 2.405 122.314 119.914 -0.007 0.000 2.382 65 V HA -0.021 4.099 4.120 0.000 0.000 0.250 65 V C 0.464 176.547 176.094 -0.019 0.000 1.069 65 V CA 0.468 62.763 62.300 -0.008 0.000 1.130 65 V CB -0.487 31.322 31.823 -0.023 0.000 1.165 65 V HN 0.497 nan 8.190 nan 0.000 0.483 66 D N 3.779 124.175 120.400 -0.006 0.000 2.349 66 D HA 0.083 4.724 4.640 0.000 0.000 0.214 66 D C 1.979 178.274 176.300 -0.009 0.000 1.063 66 D CA -0.044 53.945 54.000 -0.018 0.000 0.847 66 D CB 0.344 41.135 40.800 -0.016 0.000 0.933 66 D HN 0.445 nan 8.370 nan 0.000 0.513 67 L N 0.816 122.038 121.223 -0.000 0.000 2.425 67 L HA -0.409 3.931 4.340 0.000 0.000 0.231 67 L C 2.009 178.879 176.870 0.001 0.000 1.140 67 L CA 1.920 56.763 54.840 0.006 0.000 0.856 67 L CB -0.750 41.306 42.059 -0.005 0.000 0.960 67 L HN 0.064 nan 8.230 nan 0.000 0.446 68 D N 0.140 120.532 120.400 -0.013 0.000 2.708 68 D HA -0.259 4.381 4.640 0.000 0.000 0.217 68 D C 1.923 178.222 176.300 -0.002 0.000 1.094 68 D CA 2.052 56.046 54.000 -0.011 0.000 0.941 68 D CB -0.210 40.578 40.800 -0.022 0.000 1.220 68 D HN 0.326 nan 8.370 nan 0.000 0.495 69 K N -0.288 120.110 120.400 -0.004 0.000 2.520 69 K HA 0.005 4.325 4.320 0.000 0.000 0.197 69 K C 1.015 177.625 176.600 0.017 0.000 1.044 69 K CA 0.847 57.137 56.287 0.006 0.000 0.938 69 K CB 0.034 32.537 32.500 0.005 0.000 0.767 69 K HN 0.367 nan 8.250 nan 0.000 0.481 70 A N -1.202 121.628 122.820 0.018 0.000 3.562 70 A HA -0.120 4.200 4.320 0.000 0.000 0.232 70 A C 0.147 177.748 177.584 0.029 0.000 1.178 70 A CA 0.567 52.617 52.037 0.022 0.000 1.500 70 A CB -1.499 17.513 19.000 0.021 0.000 1.009 70 A HN 0.068 nan 8.150 nan 0.000 0.862 71 V N -1.385 118.551 119.914 0.037 0.000 3.153 71 V HA 0.694 4.814 4.120 0.000 0.000 0.306 71 V C -0.252 175.885 176.094 0.071 0.000 1.550 71 V CA -0.116 62.214 62.300 0.050 0.000 1.027 71 V CB 1.880 33.737 31.823 0.056 0.000 1.071 71 V HN 0.595 nan 8.190 nan 0.000 0.475 72 I N -0.800 119.829 120.570 0.097 0.000 3.516 72 I HA 0.613 4.783 4.170 0.000 0.000 0.302 72 I C -1.395 174.879 176.117 0.261 0.000 1.143 72 I CA -0.813 60.566 61.300 0.133 0.000 1.003 72 I CB 2.372 40.415 38.000 0.073 0.000 1.347 72 I HN 0.601 nan 8.210 nan 0.000 0.486 73 H N 0.144 119.201 119.070 -0.022 0.000 2.690 73 H HA 0.613 5.169 4.556 0.000 0.000 0.368 73 H C -1.229 174.074 175.328 -0.042 0.000 1.150 73 H CA -0.496 55.531 56.048 -0.035 0.000 1.174 73 H CB 2.364 32.107 29.762 -0.033 0.000 1.684 73 H HN 0.059 nan 8.280 nan 0.000 0.538 74 V N 5.034 124.914 119.914 -0.057 0.000 2.383 74 V HA 0.051 4.171 4.120 0.000 0.000 0.264 74 V C 0.770 176.811 176.094 -0.090 0.000 1.001 74 V CA -0.464 61.795 62.300 -0.068 0.000 0.828 74 V CB 0.504 32.265 31.823 -0.104 0.000 1.069 74 V HN 0.922 nan 8.190 nan 0.000 0.451 75 E N 1.615 121.792 120.200 -0.038 0.000 2.755 75 E HA -0.414 3.936 4.350 0.000 0.000 0.241 75 E C 1.516 178.063 176.600 -0.088 0.000 0.977 75 E CA 2.528 58.903 56.400 -0.042 0.000 1.398 75 E CB -0.809 28.875 29.700 -0.025 0.000 1.343 75 E HN 0.756 nan 8.360 nan 0.000 0.482 76 D N 2.844 123.187 120.400 -0.095 0.000 2.349 76 D HA -0.194 4.446 4.640 0.000 0.000 0.215 76 D C 0.776 176.933 176.300 -0.238 0.000 1.075 76 D CA 2.465 56.388 54.000 -0.128 0.000 0.934 76 D CB -0.698 40.036 40.800 -0.111 0.000 1.234 76 D HN 0.193 nan 8.370 nan 0.000 0.492 77 V N 0.799 120.514 119.914 -0.332 0.000 2.795 77 V HA 0.213 4.333 4.120 0.000 0.000 0.298 77 V C 0.717 176.504 176.094 -0.511 0.000 1.107 77 V CA 0.932 62.873 62.300 -0.598 0.000 1.270 77 V CB -1.315 30.228 31.823 -0.466 0.000 0.831 77 V HN 0.774 nan 8.190 nan 0.000 0.473 78 T N 1.907 116.107 114.554 -0.591 0.000 2.684 78 T HA 0.699 5.049 4.350 0.000 0.000 0.294 78 T C -1.134 173.499 174.700 -0.111 0.000 1.783 78 T CA -0.321 61.611 62.100 -0.280 0.000 0.963 78 T CB 1.319 70.096 68.868 -0.150 0.000 2.009 78 T HN 1.391 nan 8.240 nan 0.000 0.448 79 L N -0.579 120.637 121.223 -0.010 0.000 2.947 79 L HA 0.661 5.001 4.340 0.000 0.000 0.267 79 L C -1.936 174.960 176.870 0.043 0.000 1.004 79 L CA -0.410 54.468 54.840 0.063 0.000 0.937 79 L CB 1.650 43.778 42.059 0.115 0.000 1.496 79 L HN 0.963 nan 8.230 nan 0.000 0.409 80 E N 2.014 122.242 120.200 0.047 0.000 2.222 80 E HA 0.394 4.744 4.350 0.000 0.000 0.272 80 E C -0.729 175.891 176.600 0.034 0.000 0.982 80 E CA -0.886 55.535 56.400 0.035 0.000 0.842 80 E CB 1.966 31.684 29.700 0.030 0.000 1.144 80 E HN 0.486 nan 8.360 nan 0.000 0.397 81 K N 0.633 121.050 120.400 0.028 0.000 2.991 81 K HA 0.048 4.368 4.320 0.000 0.000 0.338 81 K C 0.578 177.191 176.600 0.022 0.000 1.038 81 K CA 0.820 57.123 56.287 0.025 0.000 1.099 81 K CB 0.157 32.669 32.500 0.021 0.000 1.090 81 K HN 0.465 nan 8.250 nan 0.000 0.449 82 T N -0.107 114.457 114.554 0.018 0.000 2.989 82 T HA 0.029 4.379 4.350 0.000 0.000 0.250 82 T C 0.951 175.659 174.700 0.012 0.000 0.981 82 T CA 0.280 62.388 62.100 0.015 0.000 0.980 82 T CB -0.024 68.852 68.868 0.013 0.000 1.133 82 T HN 0.471 nan 8.240 nan 0.000 0.489 83 D N 1.613 122.020 120.400 0.012 0.000 2.182 83 D HA 0.192 4.832 4.640 0.000 0.000 0.201 83 D C 1.657 177.963 176.300 0.010 0.000 0.986 83 D CA 1.701 55.707 54.000 0.010 0.000 0.847 83 D CB -0.097 40.709 40.800 0.009 0.000 0.942 83 D HN 0.584 nan 8.370 nan 0.000 0.467 84 G N -0.290 108.518 108.800 0.012 0.000 1.800 84 G HA2 -0.169 3.791 3.960 0.000 0.000 0.054 84 G HA3 -0.169 3.791 3.960 0.000 0.000 0.054 84 G C -0.776 174.133 174.900 0.014 0.000 0.844 84 G CA -0.159 44.948 45.100 0.012 0.000 1.105 84 G HN 0.300 nan 8.290 nan 0.000 0.327 85 E N 1.521 121.728 120.200 0.012 0.000 3.653 85 E HA -0.127 4.223 4.350 0.000 0.000 0.341 85 E C 0.327 176.936 176.600 0.016 0.000 0.843 85 E CA 1.407 57.815 56.400 0.013 0.000 1.070 85 E CB 0.116 29.823 29.700 0.011 0.000 1.071 85 E HN 0.486 nan 8.360 nan 0.000 0.490 86 E N 0.754 120.963 120.200 0.015 0.000 2.359 86 E HA 0.607 4.957 4.350 0.000 0.000 0.255 86 E C -0.702 175.909 176.600 0.019 0.000 1.191 86 E CA -0.823 55.587 56.400 0.017 0.000 0.952 86 E CB 1.309 31.017 29.700 0.012 0.000 1.152 86 E HN 0.271 nan 8.360 nan 0.000 0.496 87 V N 0.511 120.436 119.914 0.019 0.000 3.155 87 V HA 0.177 4.298 4.120 0.000 0.000 0.272 87 V C -2.702 173.407 176.094 0.024 0.000 1.639 87 V CA -1.422 60.895 62.300 0.029 0.000 1.006 87 V CB 2.077 33.924 31.823 0.041 0.000 1.244 87 V HN 0.624 nan 8.190 nan 0.000 0.458 88 P HA 0.345 nan 4.420 nan 0.000 0.276 88 P C -0.747 176.570 177.300 0.029 0.000 1.243 88 P CA -0.182 62.956 63.100 0.063 0.000 0.768 88 P CB 0.600 32.472 31.700 0.287 0.000 0.856 89 R N 4.710 125.066 120.500 -0.240 0.000 2.652 89 R HA 0.394 4.734 4.340 0.000 0.000 0.271 89 R C -1.873 174.005 176.300 -0.704 0.000 1.129 89 R CA -1.840 54.115 56.100 -0.241 0.000 1.200 89 R CB -0.645 29.548 30.300 -0.179 0.000 1.146 89 R HN 0.409 nan 8.270 nan 0.000 0.581 90 P HA 0.084 nan 4.420 nan 0.000 0.280 90 P C -0.772 176.440 177.300 -0.146 0.000 1.244 90 P CA 0.129 63.227 63.100 -0.002 0.000 0.784 90 P CB 0.641 32.408 31.700 0.112 0.000 0.913 91 L N 2.684 123.877 121.223 -0.049 0.000 2.287 91 L HA 0.243 4.583 4.340 0.000 0.000 0.280 91 L C 0.791 177.672 176.870 0.019 0.000 1.055 91 L CA -0.681 54.134 54.840 -0.042 0.000 0.863 91 L CB 0.331 42.381 42.059 -0.015 0.000 1.245 91 L HN 0.328 nan 8.230 nan 0.000 0.432 92 D N 3.348 123.756 120.400 0.014 0.000 2.426 92 D HA -0.075 4.565 4.640 0.000 0.000 0.271 92 D C 1.590 177.903 176.300 0.021 0.000 1.376 92 D CA 0.544 54.558 54.000 0.024 0.000 1.149 92 D CB 0.714 41.530 40.800 0.026 0.000 1.118 92 D HN 0.778 nan 8.370 nan 0.000 0.529 93 T N 1.202 115.771 114.554 0.025 0.000 2.691 93 T HA -0.448 3.902 4.350 0.000 0.000 0.236 93 T C 1.711 176.420 174.700 0.016 0.000 1.238 93 T CA 2.291 64.403 62.100 0.021 0.000 1.098 93 T CB -1.220 67.660 68.868 0.019 0.000 0.808 93 T HN 0.408 nan 8.240 nan 0.000 0.485 94 S N 2.671 118.381 115.700 0.015 0.000 2.350 94 S HA -0.234 4.236 4.470 0.000 0.000 0.496 94 S C 0.714 175.322 174.600 0.013 0.000 1.000 94 S CA 1.676 59.884 58.200 0.013 0.000 2.956 94 S CB -1.288 61.921 63.200 0.015 0.000 2.036 94 S HN 0.798 nan 8.310 nan 0.000 0.438 95 N N 1.239 119.949 118.700 0.016 0.000 2.394 95 N HA 0.234 4.974 4.740 0.000 0.000 0.288 95 N C -1.226 174.292 175.510 0.013 0.000 1.272 95 N CA 0.214 53.274 53.050 0.016 0.000 1.004 95 N CB 0.111 38.612 38.487 0.023 0.000 1.393 95 N HN 0.219 nan 8.380 nan 0.000 0.488 96 V N 3.049 122.969 119.914 0.011 0.000 2.686 96 V HA 0.480 4.600 4.120 0.000 0.000 0.306 96 V C -0.326 175.774 176.094 0.009 0.000 1.065 96 V CA -0.890 61.415 62.300 0.008 0.000 0.894 96 V CB 2.035 33.864 31.823 0.010 0.000 1.004 96 V HN 0.503 nan 8.190 nan 0.000 0.424 97 R N 3.502 124.006 120.500 0.007 0.000 2.621 97 R HA 0.907 5.248 4.340 0.000 0.000 0.292 97 R C -1.617 174.688 176.300 0.008 0.000 0.969 97 R CA -0.829 55.275 56.100 0.008 0.000 0.887 97 R CB 2.481 32.785 30.300 0.006 0.000 1.180 97 R HN 0.395 nan 8.270 nan 0.000 0.450 98 V N 1.753 121.674 119.914 0.012 0.000 2.623 98 V HA 0.346 4.467 4.120 0.000 0.000 0.304 98 V C -0.278 175.824 176.094 0.014 0.000 1.054 98 V CA -0.495 61.813 62.300 0.015 0.000 0.882 98 V CB 1.910 33.747 31.823 0.023 0.000 1.002 98 V HN 0.995 nan 8.190 nan 0.000 0.424 99 T N 0.615 115.175 114.554 0.010 0.000 3.125 99 T HA 0.105 4.455 4.350 0.000 0.000 0.252 99 T C 0.326 175.033 174.700 0.011 0.000 0.981 99 T CA 0.127 62.231 62.100 0.007 0.000 1.069 99 T CB 0.233 69.101 68.868 -0.000 0.000 1.091 99 T HN 0.623 nan 8.240 nan 0.000 0.460 100 D N 3.046 123.453 120.400 0.011 0.000 2.498 100 D HA 0.121 4.761 4.640 0.000 0.000 0.229 100 D C -0.022 176.291 176.300 0.021 0.000 1.188 100 D CA 0.018 54.026 54.000 0.014 0.000 1.028 100 D CB -0.154 40.651 40.800 0.009 0.000 1.087 100 D HN 0.331 nan 8.370 nan 0.000 0.510 101 L N 2.837 124.079 121.223 0.032 0.000 2.583 101 L HA -0.025 4.315 4.340 0.000 0.000 0.280 101 L C -0.373 176.519 176.870 0.036 0.000 1.261 101 L CA -0.512 54.353 54.840 0.043 0.000 1.164 101 L CB -0.329 41.772 42.059 0.070 0.000 1.402 101 L HN 0.102 nan 8.230 nan 0.000 0.443 102 D N 5.404 125.819 120.400 0.026 0.000 4.368 102 D HA -0.183 4.457 4.640 0.000 0.000 0.202 102 D C 0.524 176.837 176.300 0.021 0.000 1.209 102 D CA 0.993 55.004 54.000 0.019 0.000 0.766 102 D CB 0.284 41.093 40.800 0.015 0.000 1.226 102 D HN 0.584 nan 8.370 nan 0.000 0.663 103 L N 1.391 122.626 121.223 0.019 0.000 4.228 103 L HA 0.021 4.361 4.340 0.000 0.000 0.415 103 L C 1.435 178.313 176.870 0.014 0.000 1.154 103 L CA -0.213 54.638 54.840 0.018 0.000 1.451 103 L CB 0.184 42.260 42.059 0.028 0.000 1.562 103 L HN 0.016 nan 8.230 nan 0.000 0.617 104 E N 1.005 121.212 120.200 0.011 0.000 2.209 104 E HA -0.132 4.218 4.350 0.000 0.000 0.196 104 E C -0.160 176.443 176.600 0.006 0.000 0.993 104 E CA 1.057 57.462 56.400 0.008 0.000 0.819 104 E CB -0.053 29.651 29.700 0.007 0.000 0.745 104 E HN 0.373 nan 8.360 nan 0.000 0.477 105 D N 1.060 121.463 120.400 0.004 0.000 2.374 105 D HA 0.026 4.666 4.640 0.000 0.000 0.240 105 D C 0.407 176.708 176.300 0.001 0.000 1.229 105 D CA 0.067 54.068 54.000 0.001 0.000 0.895 105 D CB 0.645 41.445 40.800 -0.001 0.000 1.046 105 D HN 0.074 nan 8.370 nan 0.000 0.498 106 E N 1.771 121.971 120.200 0.001 0.000 2.277 106 E HA -0.337 4.013 4.350 0.000 0.000 0.216 106 E C 1.138 177.737 176.600 -0.003 0.000 1.068 106 E CA 1.362 57.762 56.400 -0.000 0.000 0.866 106 E CB 0.050 29.750 29.700 -0.001 0.000 0.749 106 E HN 0.446 nan 8.360 nan 0.000 0.465 107 K N 0.044 120.441 120.400 -0.005 0.000 2.365 107 K HA -0.045 4.275 4.320 0.000 0.000 0.199 107 K C 2.067 178.662 176.600 -0.008 0.000 1.045 107 K CA 0.444 56.726 56.287 -0.008 0.000 0.962 107 K CB 0.038 32.533 32.500 -0.009 0.000 0.759 107 K HN 0.069 nan 8.250 nan 0.000 0.469 108 R N 0.745 121.243 120.500 -0.003 0.000 2.093 108 R HA -0.071 4.269 4.340 0.000 0.000 0.224 108 R C 2.056 178.357 176.300 0.002 0.000 1.101 108 R CA 0.919 57.020 56.100 0.001 0.000 0.979 108 R CB 0.098 30.402 30.300 0.007 0.000 0.877 108 R HN 0.243 nan 8.270 nan 0.000 0.441 109 E N 0.513 120.714 120.200 0.002 0.000 2.481 109 E HA -0.006 4.344 4.350 0.000 0.000 0.195 109 E C 0.603 177.196 176.600 -0.013 0.000 1.047 109 E CA 0.267 56.668 56.400 0.003 0.000 0.867 109 E CB 0.329 30.035 29.700 0.010 0.000 0.858 109 E HN 0.268 nan 8.360 nan 0.000 0.513 110 A N 0.791 123.601 122.820 -0.017 0.000 2.460 110 A HA 0.218 4.538 4.320 0.000 0.000 0.258 110 A C 1.609 179.171 177.584 -0.036 0.000 1.300 110 A CA -0.299 51.723 52.037 -0.025 0.000 0.913 110 A CB 0.056 19.046 19.000 -0.017 0.000 1.031 110 A HN 0.147 nan 8.150 nan 0.000 0.512 111 R N -1.211 119.263 120.500 -0.043 0.000 2.716 111 R HA 0.217 4.557 4.340 0.000 0.000 0.186 111 R C 1.447 177.698 176.300 -0.081 0.000 0.830 111 R CA 0.976 57.047 56.100 -0.048 0.000 1.059 111 R CB 0.065 30.351 30.300 -0.023 0.000 1.531 111 R HN 0.502 nan 8.270 nan 0.000 0.633 112 L N -2.164 119.016 121.223 -0.072 0.000 2.730 112 L HA 0.584 4.925 4.340 0.000 0.000 0.236 112 L C 0.307 177.102 176.870 -0.125 0.000 1.061 112 L CA -0.007 54.781 54.840 -0.087 0.000 0.898 112 L CB 0.818 42.886 42.059 0.015 0.000 1.270 112 L HN -0.003 nan 8.230 nan 0.000 0.500 113 E N 0.000 120.183 120.200 -0.029 0.000 2.725 113 E HA 0.000 4.350 4.350 0.000 0.000 0.291 113 E CA 0.000 56.464 56.400 0.106 0.000 0.976 113 E CB 0.000 29.837 29.700 0.228 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440