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 2b9n_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 1.049 121.450 120.400 0.002 0.000 2.788 2 K HA 0.345 4.665 4.320 0.000 0.000 0.190 2 K C -0.550 176.052 176.600 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 0.155 119.957 119.800 0.003 0.000 2.575 3 Q HA 0.345 4.685 4.340 0.000 0.000 0.290 3 Q C -2.756 173.245 176.000 0.003 0.000 0.963 3 Q CA -1.872 53.933 55.803 0.003 0.000 0.783 3 Q CB 2.547 31.287 28.738 0.003 0.000 1.467 3 Q HN -0.077 nan 8.270 nan 0.000 0.402 4 P HA 0.130 nan 4.420 nan 0.000 0.273 4 P C -0.701 176.601 177.300 0.004 0.000 1.428 4 P CA 0.760 63.862 63.100 0.003 0.000 0.995 4 P CB 0.653 32.355 31.700 0.003 0.000 1.286 5 D N 2.362 122.765 120.400 0.004 0.000 4.401 5 D HA -0.107 4.533 4.640 0.000 0.000 0.105 5 D C 0.749 177.053 176.300 0.005 0.000 0.401 5 D CA 0.359 54.362 54.000 0.005 0.000 0.582 5 D CB -0.991 39.812 40.800 0.005 0.000 1.635 5 D HN 0.218 nan 8.370 nan 0.000 0.095 6 K N 0.804 121.207 120.400 0.005 0.000 2.525 6 K HA 0.106 4.426 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 0.487 56.777 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 0.599 120.402 119.800 0.006 0.000 2.163 7 Q HA 0.019 4.359 4.340 0.000 0.000 0.198 7 Q C 1.623 177.628 176.000 0.008 0.000 0.954 7 Q CA 0.736 56.543 55.803 0.006 0.000 0.851 7 Q CB 0.138 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 0.296 120.801 120.500 0.009 0.000 2.276 8 R HA -0.002 4.338 4.340 0.000 0.000 0.203 8 R C 1.421 177.728 176.300 0.011 0.000 1.017 8 R CA 0.598 56.705 56.100 0.010 0.000 1.010 8 R CB 0.116 30.422 30.300 0.009 0.000 0.900 8 R HN -0.070 nan 8.270 nan 0.000 0.469 9 K N 0.006 120.412 120.400 0.010 0.000 2.284 9 K HA 0.045 4.365 4.320 0.000 0.000 0.198 9 K C 1.536 178.143 176.600 0.012 0.000 1.048 9 K CA 0.868 57.161 56.287 0.010 0.000 0.987 9 K CB 0.629 33.134 32.500 0.008 0.000 0.800 9 K HN 0.086 nan 8.250 nan 0.000 0.486 10 S N -0.827 114.881 115.700 0.012 0.000 2.730 10 S HA 0.120 4.590 4.470 0.000 0.000 0.244 10 S C 1.334 175.945 174.600 0.020 0.000 1.022 10 S CA -0.406 57.803 58.200 0.014 0.000 1.014 10 S CB 0.363 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 1.860 121.672 119.800 0.020 0.000 2.581 11 Q HA 0.191 4.531 4.340 0.000 0.000 0.222 11 Q C 2.094 178.113 176.000 0.033 0.000 0.904 11 Q CA 0.278 56.096 55.803 0.025 0.000 0.923 11 Q CB 0.087 28.835 28.738 0.018 0.000 1.117 11 Q HN 0.666 nan 8.270 nan 0.000 0.618 12 R N -1.108 119.408 120.500 0.027 0.000 2.257 12 R HA 0.294 4.634 4.340 0.000 0.000 0.195 12 R C 1.999 178.315 176.300 0.028 0.000 0.921 12 R CA -0.125 55.992 56.100 0.028 0.000 1.069 12 R CB 0.002 30.315 30.300 0.021 0.000 1.115 12 R HN -0.007 nan 8.270 nan 0.000 0.571 13 R N 1.356 121.870 120.500 0.023 0.000 2.093 13 R HA 0.190 4.530 4.340 0.000 0.000 0.224 13 R C 1.275 177.589 176.300 0.023 0.000 1.101 13 R CA 0.973 57.085 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 2.044 124.879 122.820 0.026 0.000 2.599 14 A HA 0.275 4.595 4.320 0.000 0.000 0.257 14 A C -2.048 175.562 177.584 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 0.042 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 0.267 63.415 63.100 0.079 0.000 0.768 15 P CB 0.062 31.787 31.700 0.041 0.000 0.758 16 L N 3.458 124.799 121.223 0.197 0.000 2.079 16 L HA -0.226 4.114 4.340 0.000 0.000 0.210 16 L C 2.067 179.033 176.870 0.160 0.000 1.081 16 L CA 1.993 56.921 54.840 0.147 0.000 0.752 16 L CB -1.477 40.640 42.059 0.097 0.000 0.896 16 L HN 0.511 nan 8.230 nan 0.000 0.433 17 H N -0.508 118.595 119.070 0.055 0.000 2.426 17 H HA -0.161 4.395 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 1.224 57.336 56.048 0.105 0.000 1.298 17 H CB -0.368 29.441 29.762 0.079 0.000 1.377 17 H HN 0.455 nan 8.280 nan 0.000 0.519 18 E N 0.488 120.810 120.200 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 0.922 57.386 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 -0.302 120.249 120.500 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 1.023 57.156 56.100 0.055 0.000 0.976 19 R CB -0.514 29.811 30.300 0.042 0.000 0.870 19 R HN 0.441 nan 8.270 nan 0.000 0.445 20 H N 2.815 121.885 119.070 0.001 0.000 2.289 20 H HA -0.235 4.322 4.556 0.000 0.000 0.294 20 H C 1.740 177.077 175.328 0.016 0.000 1.095 20 H CA 2.450 58.497 56.048 -0.002 0.000 1.256 20 H CB 0.023 29.789 29.762 0.008 0.000 1.359 20 H HN 0.177 nan 8.280 nan 0.000 0.487 21 K N 0.365 120.663 120.400 -0.171 0.000 2.277 21 K HA -0.276 4.044 4.320 0.000 0.000 0.206 21 K C 1.968 178.485 176.600 -0.139 0.000 1.044 21 K CA 2.323 58.489 56.287 -0.201 0.000 0.932 21 K CB -0.351 32.110 32.500 -0.066 0.000 0.726 21 K HN 0.579 nan 8.250 nan 0.000 0.473 22 Q N 0.790 120.548 119.800 -0.070 0.000 2.123 22 Q HA 0.022 4.362 4.340 0.000 0.000 0.196 22 Q C 2.099 178.083 176.000 -0.027 0.000 0.958 22 Q CA 0.945 56.729 55.803 -0.032 0.000 0.841 22 Q CB 0.104 28.842 28.738 -0.001 0.000 0.915 22 Q HN 0.137 nan 8.270 nan 0.000 0.455 23 V N 1.781 121.689 119.914 -0.009 0.000 3.244 23 V HA -0.193 3.927 4.120 0.000 0.000 0.273 23 V C 1.032 177.123 176.094 -0.006 0.000 1.180 23 V CA 1.000 63.316 62.300 0.026 0.000 1.182 23 V CB -1.107 30.788 31.823 0.120 0.000 0.796 23 V HN 0.245 nan 8.190 nan 0.000 0.543 24 R N -0.040 120.420 120.500 -0.066 0.000 2.758 24 R HA 0.394 4.734 4.340 0.000 0.000 0.263 24 R C 0.287 176.578 176.300 -0.017 0.000 1.010 24 R CA 0.882 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 0.101 122.919 122.820 -0.003 0.000 2.908 25 A HA 0.290 4.610 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 -0.191 51.851 52.037 0.009 0.000 0.545 25 A CB -0.055 18.952 19.000 0.012 0.000 1.617 25 A HN 0.737 nan 8.150 nan 0.000 0.770 26 T N -3.310 111.257 114.554 0.023 0.000 2.560 26 T HA 0.928 5.278 4.350 0.000 0.000 0.208 26 T C -0.095 174.619 174.700 0.023 0.000 0.757 26 T CA 0.938 63.055 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 2.571 nan 8.240 nan 0.000 0.447 27 L N -1.581 119.649 121.223 0.012 0.000 2.359 27 L HA 0.531 4.871 4.340 0.000 0.000 0.318 27 L C 0.584 177.450 176.870 -0.006 0.000 0.627 27 L CA -0.410 54.434 54.840 0.007 0.000 1.175 27 L CB -0.835 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 0.470 116.165 115.700 -0.008 0.000 2.817 28 S HA 0.491 4.962 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 0.708 58.897 58.200 -0.017 0.000 0.986 28 S CB -0.326 62.866 63.200 -0.015 0.000 0.947 28 S HN 1.481 nan 8.310 nan 0.000 0.554 29 A N 1.280 124.077 122.820 -0.038 0.000 1.849 29 A HA 0.086 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 1.203 53.208 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 -1.416 39.351 40.800 -0.055 0.000 2.290 30 D HN 0.461 nan 8.370 nan 0.000 0.686 31 L N -0.792 120.332 121.223 -0.166 0.000 2.352 31 L HA -0.396 3.944 4.340 0.000 0.000 0.247 31 L C 2.662 179.213 176.870 -0.531 0.000 1.123 31 L CA 2.526 57.210 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 0.487 120.845 120.500 -0.236 0.000 1.562 32 R HA -0.283 4.057 4.340 0.000 0.000 0.092 32 R C 2.154 178.283 176.300 -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 29.806 30.300 -0.081 0.000 0.454 32 R HN 0.732 nan 8.270 nan 0.000 0.746 33 E N 0.402 120.505 120.200 -0.161 0.000 2.782 33 E HA -0.409 3.941 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 59.132 56.400 -0.139 0.000 1.535 33 E CB -1.501 28.128 29.700 -0.117 0.000 1.442 33 E HN 0.812 nan 8.360 nan 0.000 0.461 34 E N 1.012 120.964 120.200 -0.413 0.000 2.324 34 E HA -0.177 4.173 4.350 0.000 0.000 0.205 34 E C 0.761 177.026 176.600 -0.558 0.000 1.031 34 E CA 2.019 58.026 56.400 -0.654 0.000 0.836 34 E CB -0.626 28.320 29.700 -1.257 0.000 0.742 34 E HN 0.787 nan 8.360 nan 0.000 0.491 35 Y N -4.572 115.731 120.300 0.005 0.000 1.726 35 Y HA 0.365 4.915 4.550 0.000 0.000 0.355 35 Y C 0.112 176.015 175.900 0.005 0.000 1.561 35 Y CA -1.025 57.078 58.100 0.005 0.000 1.061 35 Y CB -0.349 38.115 38.460 0.007 0.000 4.985 35 Y HN 0.017 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 -0.072 4.269 4.340 0.000 0.000 0.399 41 R C -0.615 175.697 176.300 0.020 0.000 1.166 41 R CA 0.159 56.248 56.100 -0.018 0.000 0.748 41 R CB -1.536 28.709 30.300 -0.091 0.000 2.558 41 R HN 0.576 nan 8.270 nan 0.000 0.492 42 V N 2.505 122.458 119.914 0.065 0.000 3.882 42 V HA 0.388 4.508 4.120 0.000 0.000 0.271 42 V C 1.364 177.493 176.094 0.059 0.000 1.026 42 V CA -0.185 62.167 62.300 0.085 0.000 0.841 42 V CB 1.028 32.946 31.823 0.158 0.000 1.206 42 V HN 0.717 nan 8.190 nan 0.000 0.404 43 N N -2.196 116.539 118.700 0.060 0.000 2.128 43 N HA 0.324 5.064 4.740 0.000 0.000 0.276 43 N C 0.555 176.080 175.510 0.025 0.000 1.008 43 N CA 0.980 54.050 53.050 0.032 0.000 0.762 43 N CB 1.376 39.881 38.487 0.031 0.000 1.811 43 N HN 0.845 nan 8.380 nan 0.000 0.722 44 A N 0.425 123.272 122.820 0.046 0.000 3.436 44 A HA -0.154 4.166 4.320 0.000 0.000 0.280 44 A C 1.239 178.839 177.584 0.027 0.000 2.214 44 A CA 1.105 53.166 52.037 0.041 0.000 0.911 44 A CB -2.137 16.872 19.000 0.014 0.000 1.300 44 A HN 0.460 nan 8.150 nan 0.000 0.567 45 G N 1.137 109.944 108.800 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 1.425 46.531 45.100 0.010 0.000 1.611 45 G HN 0.965 nan 8.290 nan 0.000 0.580 46 D N -0.320 120.090 120.400 0.017 0.000 2.403 46 D HA 0.315 4.955 4.640 0.000 0.000 0.278 46 D C 0.484 176.791 176.300 0.012 0.000 1.230 46 D CA -0.070 53.940 54.000 0.017 0.000 1.062 46 D CB 1.211 42.026 40.800 0.025 0.000 1.119 46 D HN 0.017 nan 8.370 nan 0.000 0.557 47 T N -1.298 113.263 114.554 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 0.852 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 0.487 120.402 119.914 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 1.567 33.392 31.823 0.004 0.000 0.909 48 V HN 0.805 nan 8.190 nan 0.000 0.481 49 E N 0.530 120.728 120.200 -0.003 0.000 2.635 49 E HA 0.268 4.618 4.350 0.000 0.000 0.388 49 E C -0.668 175.934 176.600 0.004 0.000 1.027 49 E CA 0.135 56.533 56.400 -0.004 0.000 0.713 49 E CB 1.310 31.010 29.700 0.000 0.000 1.536 49 E HN 0.467 nan 8.360 nan 0.000 0.388 50 V N 2.817 122.732 119.914 0.001 0.000 4.080 50 V HA -0.202 3.918 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 1.840 64.148 62.300 0.013 0.000 1.202 50 V CB -0.047 31.790 31.823 0.024 0.000 1.180 50 V HN 0.688 nan 8.190 nan 0.000 0.461 51 L N -2.504 118.736 121.223 0.028 0.000 4.061 51 L HA 0.530 4.870 4.340 0.000 0.000 0.403 51 L C -0.121 176.765 176.870 0.026 0.000 1.233 51 L CA 0.092 54.947 54.840 0.024 0.000 1.323 51 L CB -0.770 41.298 42.059 0.015 0.000 1.460 51 L HN 0.748 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 -0.415 175.915 176.300 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 31.820 30.300 0.024 0.000 1.256 52 R HN 0.283 nan 8.270 nan 0.000 0.468 53 G N 2.217 111.034 108.800 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 0.071 174.957 174.900 -0.024 0.000 0.899 53 G CA 0.051 45.160 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 -0.114 0.000 5.591 54 D HA -0.345 4.295 4.640 0.000 0.000 0.357 54 D C 2.007 178.221 176.300 -0.144 0.000 1.674 54 D CA 2.746 56.629 54.000 -0.196 0.000 1.017 54 D CB -0.768 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 1.530 121.471 119.950 -0.016 0.000 2.411 55 F HA -0.070 4.457 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 0.165 58.154 58.000 -0.018 0.000 1.439 55 F CB -0.422 38.563 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 0.123 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 0.505 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 1.092 109.920 108.800 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 -0.408 119.818 120.200 0.042 0.000 2.378 58 E HA 0.606 4.956 4.350 0.000 0.000 0.265 58 E C 0.091 176.699 176.600 0.013 0.000 0.932 58 E CA -0.938 55.485 56.400 0.040 0.000 0.795 58 E CB 1.193 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 0.603 120.805 120.200 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 -0.920 55.477 56.400 -0.006 0.000 0.774 59 E CB 2.046 31.745 29.700 -0.001 0.000 1.128 59 E HN 0.574 nan 8.360 nan 0.000 0.403 60 G N 1.716 110.502 108.800 -0.023 0.000 2.494 60 G HA2 0.458 4.418 3.960 0.000 0.000 0.308 60 G HA3 0.458 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 -0.032 0.000 0.840 60 G HN 0.454 nan 8.290 nan 0.000 0.479 61 E N -1.468 118.718 120.200 -0.024 0.000 2.433 61 E HA 0.565 4.915 4.350 0.000 0.000 0.278 61 E C -0.859 175.736 176.600 -0.009 0.000 0.976 61 E CA -0.714 55.678 56.400 -0.012 0.000 0.793 61 E CB 2.111 31.806 29.700 -0.008 0.000 1.311 61 E HN 0.387 nan 8.360 nan 0.000 0.460 62 V N 3.147 123.061 119.914 0.001 0.000 2.405 62 V HA 0.115 4.235 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 0.409 62.714 62.300 0.009 0.000 0.966 62 V CB -0.251 31.579 31.823 0.013 0.000 1.015 62 V HN 0.596 nan 8.190 nan 0.000 0.477 63 I N 3.513 124.096 120.570 0.021 0.000 2.512 63 I HA 0.182 4.352 4.170 0.000 0.000 0.247 63 I C 0.289 176.416 176.117 0.017 0.000 1.094 63 I CA 0.593 61.907 61.300 0.022 0.000 1.427 63 I CB 0.127 38.152 38.000 0.041 0.000 1.149 63 I HN 0.559 nan 8.210 nan 0.000 0.438 64 N N 0.877 119.593 118.700 0.026 0.000 2.519 64 N HA 0.221 4.961 4.740 0.000 0.000 0.291 64 N C -0.952 174.561 175.510 0.004 0.000 1.107 64 N CA -0.321 52.731 53.050 0.002 0.000 0.904 64 N CB 2.789 41.261 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 3.776 124.173 120.400 -0.006 0.000 2.349 66 D HA 0.083 4.723 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 -0.043 53.946 54.000 -0.018 0.000 0.847 66 D CB 0.343 41.134 40.800 -0.016 0.000 0.933 66 D HN 0.445 nan 8.370 nan 0.000 0.513 67 L N 0.816 122.039 121.223 -0.000 0.000 2.425 67 L HA -0.409 3.931 4.340 0.000 0.000 0.231 67 L C 2.008 178.879 176.870 0.001 0.000 1.140 67 L CA 1.921 56.764 54.840 0.006 0.000 0.856 67 L CB -0.751 41.305 42.059 -0.005 0.000 0.960 67 L HN 0.064 nan 8.230 nan 0.000 0.446 68 D N 0.138 120.530 120.400 -0.013 0.000 2.708 68 D HA -0.260 4.380 4.640 0.000 0.000 0.217 68 D C 1.922 178.221 176.300 -0.002 0.000 1.094 68 D CA 2.057 56.050 54.000 -0.011 0.000 0.941 68 D CB -0.210 40.577 40.800 -0.022 0.000 1.220 68 D HN 0.327 nan 8.370 nan 0.000 0.495 69 K N -0.285 120.113 120.400 -0.004 0.000 2.520 69 K HA 0.004 4.325 4.320 0.000 0.000 0.197 69 K C 1.018 177.628 176.600 0.017 0.000 1.044 69 K CA 0.848 57.139 56.287 0.006 0.000 0.938 69 K CB 0.033 32.536 32.500 0.005 0.000 0.767 69 K HN 0.367 nan 8.250 nan 0.000 0.481 70 A N -1.204 121.627 122.820 0.018 0.000 3.562 70 A HA -0.120 4.200 4.320 0.000 0.000 0.232 70 A C 0.147 177.749 177.584 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 17.514 19.000 0.021 0.000 1.009 70 A HN 0.068 nan 8.150 nan 0.000 0.862 71 V N -1.383 118.554 119.914 0.037 0.000 3.153 71 V HA 0.694 4.814 4.120 0.000 0.000 0.306 71 V C -0.251 175.885 176.094 0.071 0.000 1.550 71 V CA -0.116 62.214 62.300 0.050 0.000 1.027 71 V CB 1.881 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 -0.799 119.829 120.570 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 0.612 5.168 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 -0.495 55.532 56.048 -0.035 0.000 1.174 73 H CB 2.364 32.106 29.762 -0.033 0.000 1.684 73 H HN 0.058 nan 8.280 nan 0.000 0.538 74 V N 5.037 124.918 119.914 -0.056 0.000 2.383 74 V HA 0.051 4.171 4.120 0.000 0.000 0.264 74 V C 0.772 176.812 176.094 -0.090 0.000 1.001 74 V CA -0.465 61.794 62.300 -0.068 0.000 0.828 74 V CB 0.505 32.266 31.823 -0.104 0.000 1.069 74 V HN 0.922 nan 8.190 nan 0.000 0.451 75 E N 1.620 121.797 120.200 -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 2.527 58.902 56.400 -0.042 0.000 1.398 75 E CB -0.807 28.877 29.700 -0.025 0.000 1.343 75 E HN 0.756 nan 8.360 nan 0.000 0.482 76 D N 2.841 123.184 120.400 -0.095 0.000 2.349 76 D HA -0.194 4.446 4.640 0.000 0.000 0.215 76 D C 0.775 176.932 176.300 -0.238 0.000 1.075 76 D CA 2.464 56.387 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 0.192 nan 8.370 nan 0.000 0.492 77 V N 0.798 120.513 119.914 -0.332 0.000 2.795 77 V HA 0.214 4.334 4.120 0.000 0.000 0.298 77 V C 0.717 176.504 176.094 -0.512 0.000 1.107 77 V CA 0.932 62.873 62.300 -0.598 0.000 1.270 77 V CB -1.311 30.232 31.823 -0.466 0.000 0.831 77 V HN 0.775 nan 8.190 nan 0.000 0.473 78 T N 1.907 116.106 114.554 -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 1.318 70.095 68.868 -0.151 0.000 2.009 78 T HN 1.392 nan 8.240 nan 0.000 0.448 79 L N -0.578 120.638 121.223 -0.011 0.000 2.947 79 L HA 0.661 5.001 4.340 0.000 0.000 0.267 79 L C -1.935 174.961 176.870 0.043 0.000 1.004 79 L CA -0.410 54.468 54.840 0.063 0.000 0.937 79 L CB 1.649 43.777 42.059 0.115 0.000 1.496 79 L HN 0.963 nan 8.230 nan 0.000 0.409 80 E N 2.017 122.245 120.200 0.047 0.000 2.222 80 E HA 0.394 4.744 4.350 0.000 0.000 0.272 80 E C -0.728 175.892 176.600 0.034 0.000 0.982 80 E CA -0.885 55.536 56.400 0.035 0.000 0.842 80 E CB 1.964 31.682 29.700 0.030 0.000 1.144 80 E HN 0.486 nan 8.360 nan 0.000 0.397 81 K N 0.635 121.052 120.400 0.028 0.000 2.991 81 K HA 0.049 4.369 4.320 0.000 0.000 0.338 81 K C 0.579 177.192 176.600 0.022 0.000 1.038 81 K CA 0.819 57.121 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 -0.107 114.458 114.554 0.018 0.000 2.989 82 T HA 0.029 4.379 4.350 0.000 0.000 0.250 82 T C 0.951 175.658 174.700 0.012 0.000 0.981 82 T CA 0.279 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 1.611 122.018 120.400 0.012 0.000 2.182 83 D HA 0.193 4.833 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 1.698 55.704 54.000 0.010 0.000 0.847 83 D CB -0.096 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 -0.287 108.520 108.800 0.012 0.000 1.732 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 0.951 84 G CA -0.160 44.948 45.100 0.012 0.000 1.146 84 G HN 0.300 nan 8.290 nan 0.000 0.353 85 E N 1.522 121.729 120.200 0.012 0.000 3.653 85 E HA -0.127 4.223 4.350 0.000 0.000 0.341 85 E C 0.327 176.937 176.600 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 29.822 29.700 0.011 0.000 1.071 85 E HN 0.486 nan 8.360 nan 0.000 0.490 86 E N 0.758 120.967 120.200 0.015 0.000 2.359 86 E HA 0.608 4.958 4.350 0.000 0.000 0.255 86 E C -0.701 175.910 176.600 0.019 0.000 1.191 86 E CA -0.823 55.587 56.400 0.017 0.000 0.952 86 E CB 1.308 31.016 29.700 0.012 0.000 1.152 86 E HN 0.271 nan 8.360 nan 0.000 0.496 87 V N 0.508 120.433 119.914 0.019 0.000 3.155 87 V HA 0.177 4.297 4.120 0.000 0.000 0.272 87 V C -2.702 173.406 176.094 0.024 0.000 1.639 87 V CA -1.422 60.895 62.300 0.029 0.000 1.006 87 V CB 2.075 33.923 31.823 0.041 0.000 1.244 87 V HN 0.624 nan 8.190 nan 0.000 0.458 88 P HA 0.346 nan 4.420 nan 0.000 0.276 88 P C -0.748 176.569 177.300 0.029 0.000 1.243 88 P CA -0.183 62.955 63.100 0.063 0.000 0.768 88 P CB 0.601 32.473 31.700 0.287 0.000 0.856 89 R N 4.704 125.060 120.500 -0.240 0.000 2.652 89 R HA 0.394 4.734 4.340 0.000 0.000 0.271 89 R C -1.873 174.004 176.300 -0.705 0.000 1.129 89 R CA -1.840 54.116 56.100 -0.241 0.000 1.200 89 R CB -0.646 29.546 30.300 -0.180 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 0.128 63.227 63.100 -0.003 0.000 0.784 90 P CB 0.642 32.408 31.700 0.112 0.000 0.913 91 L N 2.686 123.879 121.223 -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 54.133 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 3.350 123.758 120.400 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 54.559 54.000 0.024 0.000 1.149 92 D CB 0.714 41.529 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 1.710 176.420 174.700 0.016 0.000 1.238 93 T CA 2.291 64.404 62.100 0.021 0.000 1.098 93 T CB -1.221 67.659 68.868 0.019 0.000 0.808 93 T HN 0.408 nan 8.240 nan 0.000 0.485 94 S N 2.672 118.381 115.700 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 1.674 59.882 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 0.797 nan 8.310 nan 0.000 0.438 95 N N 1.239 119.948 118.700 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 0.215 53.274 53.050 0.016 0.000 1.004 95 N CB 0.110 38.611 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 -0.326 175.773 176.094 0.009 0.000 1.065 96 V CA -0.890 61.415 62.300 0.008 0.000 0.894 96 V CB 2.036 33.865 31.823 0.010 0.000 1.004 96 V HN 0.503 nan 8.190 nan 0.000 0.424 97 R N 3.501 124.006 120.500 0.007 0.000 2.621 97 R HA 0.908 5.248 4.340 0.000 0.000 0.292 97 R C -1.616 174.688 176.300 0.008 0.000 0.969 97 R CA -0.830 55.274 56.100 0.008 0.000 0.887 97 R CB 2.482 32.786 30.300 0.006 0.000 1.180 97 R HN 0.395 nan 8.270 nan 0.000 0.450 98 V N 1.751 121.672 119.914 0.012 0.000 2.623 98 V HA 0.346 4.466 4.120 0.000 0.000 0.304 98 V C -0.279 175.823 176.094 0.014 0.000 1.054 98 V CA -0.495 61.814 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 0.616 115.176 114.554 0.010 0.000 3.125 99 T HA 0.105 4.455 4.350 0.000 0.000 0.252 99 T C 0.328 175.034 174.700 0.011 0.000 0.981 99 T CA 0.127 62.231 62.100 0.007 0.000 1.069 99 T CB 0.232 69.100 68.868 0.000 0.000 1.091 99 T HN 0.623 nan 8.240 nan 0.000 0.460 100 D N 3.048 123.454 120.400 0.011 0.000 2.498 100 D HA 0.120 4.760 4.640 0.000 0.000 0.229 100 D C -0.021 176.292 176.300 0.021 0.000 1.188 100 D CA 0.019 54.028 54.000 0.014 0.000 1.028 100 D CB -0.160 40.646 40.800 0.009 0.000 1.087 100 D HN 0.331 nan 8.370 nan 0.000 0.510 101 L N 2.831 124.073 121.223 0.032 0.000 2.583 101 L HA -0.025 4.315 4.340 0.000 0.000 0.280 101 L C -0.372 176.519 176.870 0.036 0.000 1.261 101 L CA -0.513 54.353 54.840 0.043 0.000 1.164 101 L CB -0.327 41.774 42.059 0.070 0.000 1.402 101 L HN 0.101 nan 8.230 nan 0.000 0.443 102 D N 5.408 125.824 120.400 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 0.285 41.094 40.800 0.015 0.000 1.226 102 D HN 0.584 nan 8.370 nan 0.000 0.663 103 L N 1.394 122.628 121.223 0.019 0.000 4.228 103 L HA 0.021 4.361 4.340 0.000 0.000 0.415 103 L C 1.432 178.311 176.870 0.014 0.000 1.154 103 L CA -0.212 54.639 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 1.002 121.209 120.200 0.011 0.000 2.209 104 E HA -0.132 4.218 4.350 0.000 0.000 0.196 104 E C -0.161 176.443 176.600 0.006 0.000 0.993 104 E CA 1.054 57.459 56.400 0.008 0.000 0.819 104 E CB -0.052 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 1.061 121.464 120.400 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 1.769 121.969 120.200 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 57.761 56.400 -0.000 0.000 0.866 106 E CB 0.051 29.750 29.700 -0.001 0.000 0.749 106 E HN 0.445 nan 8.360 nan 0.000 0.465 107 K N 0.043 120.440 120.400 -0.005 0.000 2.365 107 K HA -0.044 4.276 4.320 0.000 0.000 0.199 107 K C 2.066 178.661 176.600 -0.008 0.000 1.045 107 K CA 0.442 56.724 56.287 -0.008 0.000 0.962 107 K CB 0.039 32.533 32.500 -0.009 0.000 0.759 107 K HN 0.068 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 4.270 4.340 0.000 0.000 0.224 108 R C 2.053 178.355 176.300 0.002 0.000 1.101 108 R CA 0.917 57.018 56.100 0.001 0.000 0.979 108 R CB 0.099 30.404 30.300 0.007 0.000 0.877 108 R HN 0.243 nan 8.270 nan 0.000 0.441 109 E N 0.509 120.711 120.200 0.002 0.000 2.481 109 E HA -0.006 4.344 4.350 0.000 0.000 0.195 109 E C 0.599 177.192 176.600 -0.013 0.000 1.047 109 E CA 0.263 56.665 56.400 0.003 0.000 0.867 109 E CB 0.331 30.037 29.700 0.010 0.000 0.858 109 E HN 0.268 nan 8.360 nan 0.000 0.513 110 A N 0.790 123.600 122.820 -0.017 0.000 2.460 110 A HA 0.219 4.539 4.320 0.000 0.000 0.258 110 A C 1.607 179.169 177.584 -0.036 0.000 1.300 110 A CA -0.302 51.720 52.037 -0.025 0.000 0.913 110 A CB 0.058 19.048 19.000 -0.017 0.000 1.031 110 A HN 0.146 nan 8.150 nan 0.000 0.512 111 R N -1.208 119.266 120.500 -0.043 0.000 2.716 111 R HA 0.218 4.558 4.340 0.000 0.000 0.186 111 R C 1.446 177.698 176.300 -0.080 0.000 0.830 111 R CA 0.977 57.048 56.100 -0.048 0.000 1.059 111 R CB 0.066 30.352 30.300 -0.023 0.000 1.531 111 R HN 0.502 nan 8.270 nan 0.000 0.633 112 L N -2.166 119.014 121.223 -0.072 0.000 2.730 112 L HA 0.584 4.924 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 0.819 42.887 42.059 0.015 0.000 1.270 112 L HN -0.003 nan 8.230 nan 0.000 0.500 113 E N 0.000 120.182 120.200 -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 56.463 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