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 1y02_1_A DATA FIRST_RESID 20 DATA SEQUENCE PSCKSCGAHF ANTARKQTCL DCKKNFCMTC SSQXXXXPRL CLLCQRFRAT DATA SEQUENCE AFQREELMKM KVKDLRDYLS LHDISTEMCR EKEELVLLVL GQQPV 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 20 P HA 0.000 nan 4.420 nan 0.000 0.216 20 P C 0.000 177.237 177.300 -0.105 0.000 1.155 20 P CA 0.000 63.100 63.100 0.001 0.000 0.800 20 P CB 0.000 31.756 31.700 0.093 0.000 0.726 21 S N -0.048 115.563 115.700 -0.148 0.000 2.638 21 S HA 0.552 5.021 4.470 -0.001 0.000 0.274 21 S C -0.482 173.975 174.600 -0.238 0.000 1.157 21 S CA -0.878 57.064 58.200 -0.431 0.000 0.826 21 S CB 1.548 64.401 63.200 -0.579 0.000 1.139 21 S HN 0.801 nan 8.310 nan 0.000 0.474 22 C N 1.984 121.046 119.300 -0.397 0.000 2.629 22 C HA 0.479 4.938 4.460 -0.001 0.000 0.410 22 C C 1.806 176.660 174.990 -0.227 0.000 1.339 22 C CA 0.092 58.997 59.018 -0.188 0.000 1.810 22 C CB -0.129 27.530 27.740 -0.135 0.000 2.549 22 C HN 1.124 nan 8.230 nan 0.000 0.589 23 K N 3.574 123.721 120.400 -0.421 0.000 2.211 23 K HA -0.059 4.261 4.320 -0.001 0.000 0.203 23 K C 2.138 178.673 176.600 -0.110 0.000 1.050 23 K CA 2.077 58.139 56.287 -0.375 0.000 0.945 23 K CB -0.148 31.927 32.500 -0.708 0.000 0.732 23 K HN 0.757 nan 8.250 nan 0.000 0.451 24 S N -1.029 114.700 115.700 0.049 0.000 2.339 24 S HA -0.068 4.401 4.470 -0.001 0.000 0.213 24 S C 2.048 176.695 174.600 0.079 0.000 1.033 24 S CA 0.869 59.176 58.200 0.178 0.000 0.950 24 S CB -0.598 62.803 63.200 0.336 0.000 0.893 24 S HN 0.615 nan 8.310 nan 0.000 0.492 25 C N 0.362 119.694 119.300 0.054 0.000 2.673 25 C HA 0.657 5.116 4.460 -0.001 0.000 0.264 25 C C 1.994 176.969 174.990 -0.025 0.000 1.304 25 C CA 0.175 59.204 59.018 0.017 0.000 1.727 25 C CB -0.727 27.026 27.740 0.021 0.000 1.932 25 C HN 0.882 nan 8.230 nan 0.000 0.563 26 G N 0.862 109.622 108.800 -0.066 0.000 2.184 26 G HA2 0.004 3.963 3.960 -0.001 0.000 0.264 26 G HA3 0.004 3.963 3.960 -0.001 0.000 0.264 26 G C 0.399 175.229 174.900 -0.117 0.000 0.975 26 G CA 0.449 45.493 45.100 -0.094 0.000 0.642 26 G HN 1.494 nan 8.290 nan 0.000 0.536 27 A N -0.277 122.461 122.820 -0.137 0.000 2.346 27 A HA 0.660 4.980 4.320 -0.001 0.000 0.252 27 A C 0.496 177.872 177.584 -0.347 0.000 1.089 27 A CA 0.321 52.280 52.037 -0.129 0.000 0.797 27 A CB 0.267 19.194 19.000 -0.122 0.000 1.047 27 A HN 0.580 nan 8.150 nan 0.000 0.494 28 H N -1.377 117.462 119.070 -0.385 0.000 2.530 28 H HA 0.634 5.189 4.556 -0.001 0.000 0.342 28 H C -1.077 173.895 175.328 -0.594 0.000 1.312 28 H CA -0.238 55.525 56.048 -0.475 0.000 1.376 28 H CB 0.534 30.185 29.762 -0.185 0.000 1.692 28 H HN 0.482 nan 8.280 nan 0.000 0.622 29 F N -0.622 119.395 119.950 0.111 0.000 2.469 29 F HA 0.414 4.940 4.527 -0.001 0.000 0.332 29 F C 1.173 177.011 175.800 0.063 0.000 1.103 29 F CA -0.738 57.299 58.000 0.061 0.000 0.979 29 F CB 1.443 40.458 39.000 0.025 0.000 1.137 29 F HN 0.646 nan 8.300 nan 0.000 0.463 30 A N 1.784 124.731 122.820 0.211 0.000 2.019 30 A HA -0.108 4.212 4.320 -0.001 0.000 0.219 30 A C 0.777 178.436 177.584 0.124 0.000 1.164 30 A CA 1.413 53.527 52.037 0.128 0.000 0.644 30 A CB -0.342 18.713 19.000 0.092 0.000 0.805 30 A HN 0.628 nan 8.150 nan 0.000 0.449 31 N N -0.788 118.002 118.700 0.151 0.000 2.558 31 N HA 0.082 4.822 4.740 -0.001 0.000 0.285 31 N C 0.695 176.251 175.510 0.076 0.000 1.112 31 N CA 0.605 53.711 53.050 0.092 0.000 0.857 31 N CB 1.336 39.853 38.487 0.052 0.000 1.376 31 N HN 0.177 nan 8.380 nan 0.000 0.526 32 T N 0.040 114.641 114.554 0.077 0.000 2.869 32 T HA -0.140 4.210 4.350 -0.001 0.000 0.270 32 T C 1.626 176.244 174.700 -0.137 0.000 1.082 32 T CA 1.302 63.398 62.100 -0.006 0.000 1.123 32 T CB -0.047 68.847 68.868 0.043 0.000 0.856 32 T HN 0.402 nan 8.240 nan 0.000 0.499 33 A N 1.498 124.272 122.820 -0.077 0.000 2.168 33 A HA 0.138 4.457 4.320 -0.001 0.000 0.215 33 A C 2.379 179.892 177.584 -0.118 0.000 1.152 33 A CA 0.561 52.547 52.037 -0.086 0.000 0.716 33 A CB -0.430 18.544 19.000 -0.042 0.000 0.794 33 A HN 0.562 nan 8.150 nan 0.000 0.465 34 R N 0.310 120.727 120.500 -0.138 0.000 2.334 34 R HA 0.059 4.399 4.340 -0.001 0.000 0.216 34 R C 0.153 176.291 176.300 -0.271 0.000 0.905 34 R CA 0.066 56.087 56.100 -0.132 0.000 1.064 34 R CB 0.057 30.334 30.300 -0.039 0.000 1.046 34 R HN 0.638 nan 8.270 nan 0.000 0.508 35 K N 1.309 121.363 120.400 -0.576 0.000 2.414 35 K HA 0.020 4.339 4.320 -0.001 0.000 0.272 35 K C -0.393 175.991 176.600 -0.361 0.000 0.993 35 K CA 0.038 55.757 56.287 -0.947 0.000 0.964 35 K CB 0.643 32.288 32.500 -1.425 0.000 0.925 35 K HN -0.227 nan 8.250 nan 0.000 0.487 36 Q N 2.146 121.846 119.800 -0.167 0.000 2.290 36 Q HA 0.197 4.536 4.340 -0.001 0.000 0.259 36 Q C -0.764 175.287 176.000 0.085 0.000 0.941 36 Q CA -0.348 55.454 55.803 -0.003 0.000 0.912 36 Q CB 1.911 30.695 28.738 0.078 0.000 1.244 36 Q HN 0.632 nan 8.270 nan 0.000 0.441 37 T N 1.371 115.955 114.554 0.051 0.000 2.767 37 T HA 0.150 4.499 4.350 -0.001 0.000 0.288 37 T C 0.001 174.773 174.700 0.120 0.000 0.963 37 T CA -0.407 61.747 62.100 0.090 0.000 1.019 37 T CB 0.710 69.590 68.868 0.019 0.000 0.923 37 T HN 0.644 nan 8.240 nan 0.000 0.468 38 C N 5.434 124.858 119.300 0.206 0.000 2.629 38 C HA 0.235 4.694 4.460 -0.001 0.000 0.410 38 C C 1.981 177.011 174.990 0.065 0.000 1.339 38 C CA -0.594 58.487 59.018 0.106 0.000 1.810 38 C CB -1.410 26.390 27.740 0.100 0.000 2.549 38 C HN 0.990 nan 8.230 nan 0.000 0.589 39 L N 4.527 125.778 121.223 0.046 0.000 2.265 39 L HA 0.013 4.352 4.340 -0.001 0.000 0.215 39 L C 1.681 178.586 176.870 0.058 0.000 1.117 39 L CA 2.041 56.908 54.840 0.045 0.000 0.782 39 L CB -0.483 41.603 42.059 0.044 0.000 0.914 39 L HN 0.769 nan 8.230 nan 0.000 0.441 40 D N -1.503 118.942 120.400 0.076 0.000 2.214 40 D HA -0.069 4.570 4.640 -0.001 0.000 0.217 40 D C 2.170 178.482 176.300 0.020 0.000 0.973 40 D CA 1.622 55.702 54.000 0.132 0.000 0.880 40 D CB -0.302 40.647 40.800 0.249 0.000 1.031 40 D HN 0.557 nan 8.370 nan 0.000 0.468 41 C N -0.059 119.135 119.300 -0.177 0.000 2.594 41 C HA 0.366 4.826 4.460 -0.001 0.000 0.265 41 C C 0.991 175.877 174.990 -0.174 0.000 1.351 41 C CA -0.401 58.328 59.018 -0.482 0.000 1.744 41 C CB -0.561 26.820 27.740 -0.598 0.000 1.890 41 C HN 0.283 nan 8.230 nan 0.000 0.551 42 K N -0.379 120.000 120.400 -0.035 0.000 3.407 42 K HA -0.146 4.173 4.320 -0.001 0.000 0.312 42 K C -0.389 176.213 176.600 0.003 0.000 1.302 42 K CA 1.003 57.289 56.287 -0.001 0.000 0.931 42 K CB -1.137 31.346 32.500 -0.029 0.000 1.257 42 K HN 0.540 nan 8.250 nan 0.000 0.454 43 K N 1.401 121.831 120.400 0.050 0.000 2.098 43 K HA 0.291 4.610 4.320 -0.001 0.000 0.244 43 K C 0.374 176.891 176.600 -0.138 0.000 1.014 43 K CA -0.550 55.679 56.287 -0.097 0.000 0.917 43 K CB 0.421 32.787 32.500 -0.224 0.000 1.072 43 K HN 0.026 nan 8.250 nan 0.000 0.477 44 N N 0.851 119.338 118.700 -0.355 0.000 2.473 44 N HA 0.442 5.182 4.740 -0.001 0.000 0.291 44 N C -0.680 174.553 175.510 -0.460 0.000 1.083 44 N CA -0.121 52.796 53.050 -0.222 0.000 0.951 44 N CB 0.575 38.999 38.487 -0.105 0.000 1.164 44 N HN 0.239 nan 8.380 nan 0.000 0.480 45 F N -0.633 119.405 119.950 0.147 0.000 2.643 45 F HA 0.380 4.907 4.527 0.000 0.000 0.314 45 F C 0.270 176.261 175.800 0.319 0.000 1.096 45 F CA -0.959 57.166 58.000 0.209 0.000 0.953 45 F CB 0.869 39.930 39.000 0.101 0.000 1.345 45 F HN 0.241 nan 8.300 nan 0.000 0.468 46 C N 1.351 120.959 119.300 0.514 0.000 2.649 46 C HA 0.110 4.570 4.460 -0.001 0.000 0.377 46 C C 2.092 177.243 174.990 0.269 0.000 1.321 46 C CA -0.323 58.946 59.018 0.418 0.000 2.368 46 C CB 0.426 28.304 27.740 0.230 0.000 2.597 46 C HN 0.953 nan 8.230 nan 0.000 0.678 47 M N 1.958 121.676 119.600 0.197 0.000 2.229 47 M HA -0.085 4.394 4.480 -0.001 0.000 0.264 47 M C 2.062 178.418 176.300 0.094 0.000 1.063 47 M CA 2.115 57.485 55.300 0.117 0.000 1.114 47 M CB -0.701 31.953 32.600 0.090 0.000 1.387 47 M HN 0.888 nan 8.290 nan 0.000 0.420 48 T N -3.735 110.880 114.554 0.102 0.000 3.148 48 T HA 0.025 4.375 4.350 -0.001 0.000 0.253 48 T C 1.297 176.042 174.700 0.076 0.000 1.134 48 T CA 0.532 62.676 62.100 0.074 0.000 1.051 48 T CB -1.127 67.780 68.868 0.065 0.000 0.959 48 T HN 0.471 nan 8.240 nan 0.000 0.525 49 C N 2.517 121.882 119.300 0.108 0.000 2.863 49 C HA 0.606 5.065 4.460 -0.001 0.000 0.284 49 C C 0.913 175.904 174.990 0.003 0.000 1.426 49 C CA -0.591 58.489 59.018 0.104 0.000 1.782 49 C CB -1.657 26.221 27.740 0.229 0.000 2.554 49 C HN 0.762 nan 8.230 nan 0.000 0.566 50 S N 0.088 115.785 115.700 -0.006 0.000 2.671 50 S HA 0.883 5.353 4.470 -0.001 0.000 0.277 50 S C -0.717 173.865 174.600 -0.031 0.000 1.165 50 S CA -0.221 57.933 58.200 -0.076 0.000 0.822 50 S CB 1.792 64.962 63.200 -0.050 0.000 1.150 50 S HN 0.546 nan 8.310 nan 0.000 0.479 51 S N -0.507 115.170 115.700 -0.037 0.000 2.656 51 S HA 0.768 5.238 4.470 -0.001 0.000 0.273 51 S C -0.662 173.933 174.600 -0.009 0.000 1.168 51 S CA -0.413 57.778 58.200 -0.015 0.000 0.817 51 S CB 0.851 64.041 63.200 -0.016 0.000 1.146 51 S HN 1.399 nan 8.310 nan 0.000 0.475 58 R N 2.363 122.872 120.500 0.015 0.000 2.351 58 R HA 0.545 4.885 4.340 -0.001 0.000 0.318 58 R C -0.764 175.536 176.300 0.000 0.000 1.055 58 R CA 0.376 56.480 56.100 0.007 0.000 0.968 58 R CB -0.112 30.195 30.300 0.012 0.000 0.974 58 R HN 0.454 nan 8.270 nan 0.000 0.439 59 L N 4.571 125.780 121.223 -0.024 0.000 2.371 59 L HA 0.535 4.875 4.340 -0.001 0.000 0.262 59 L C 0.059 176.827 176.870 -0.170 0.000 1.006 59 L CA -1.420 53.386 54.840 -0.057 0.000 0.818 59 L CB 1.857 43.912 42.059 -0.006 0.000 1.354 59 L HN 0.857 nan 8.230 nan 0.000 0.415 60 C N -0.051 119.036 119.300 -0.354 0.000 2.563 60 C HA 0.300 4.759 4.460 -0.001 0.000 0.358 60 C C 1.925 176.743 174.990 -0.288 0.000 1.336 60 C CA -0.772 57.851 59.018 -0.659 0.000 2.454 60 C CB -0.039 26.756 27.740 -1.575 0.000 2.448 60 C HN 0.863 nan 8.230 nan 0.000 0.670 61 L N 0.424 121.515 121.223 -0.220 0.000 2.127 61 L HA -0.119 4.221 4.340 -0.001 0.000 0.211 61 L C 2.528 179.404 176.870 0.011 0.000 1.089 61 L CA 1.020 55.819 54.840 -0.069 0.000 0.757 61 L CB -0.772 41.268 42.059 -0.032 0.000 0.899 61 L HN 0.767 nan 8.230 nan 0.000 0.434 62 L N -0.639 120.609 121.223 0.042 0.000 2.044 62 L HA -0.137 4.203 4.340 -0.001 0.000 0.205 62 L C 2.515 179.574 176.870 0.315 0.000 1.075 62 L CA 1.595 56.559 54.840 0.207 0.000 0.747 62 L CB -0.471 41.729 42.059 0.234 0.000 0.903 62 L HN 0.228 nan 8.230 nan 0.000 0.435 63 C N -0.981 118.465 119.300 0.244 0.000 2.422 63 C HA -0.131 4.328 4.460 -0.001 0.000 0.279 63 C C 2.753 177.876 174.990 0.221 0.000 1.305 63 C CA 0.845 60.080 59.018 0.360 0.000 1.757 63 C CB -0.682 27.216 27.740 0.263 0.000 1.962 63 C HN 0.634 nan 8.230 nan 0.000 0.499 64 Q N 1.191 121.054 119.800 0.104 0.000 2.079 64 Q HA -0.137 4.203 4.340 -0.001 0.000 0.200 64 Q C 2.383 178.397 176.000 0.025 0.000 0.974 64 Q CA 1.585 57.417 55.803 0.049 0.000 0.840 64 Q CB -0.438 28.304 28.738 0.006 0.000 0.898 64 Q HN 0.613 nan 8.270 nan 0.000 0.430 65 R N -1.203 119.320 120.500 0.039 0.000 2.081 65 R HA -0.134 4.206 4.340 -0.001 0.000 0.235 65 R C 1.736 177.927 176.300 -0.181 0.000 1.131 65 R CA 1.517 57.587 56.100 -0.051 0.000 0.960 65 R CB -0.289 29.997 30.300 -0.024 0.000 0.856 65 R HN 0.306 nan 8.270 nan 0.000 0.436 66 F N 0.498 120.269 119.950 -0.297 0.000 2.259 66 F HA 0.026 4.553 4.527 -0.000 0.000 0.298 66 F C 2.486 177.906 175.800 -0.632 0.000 1.088 66 F CA 1.087 58.747 58.000 -0.567 0.000 1.358 66 F CB -0.127 38.314 39.000 -0.932 0.000 1.040 66 F HN -0.063 nan 8.300 nan 0.000 0.505 67 R N -0.169 120.230 120.500 -0.169 0.000 2.120 67 R HA -0.102 4.238 4.340 -0.001 0.000 0.234 67 R C 2.327 178.529 176.300 -0.163 0.000 1.123 67 R CA 1.048 57.070 56.100 -0.130 0.000 0.975 67 R CB -0.665 29.670 30.300 0.058 0.000 0.866 67 R HN 0.252 nan 8.270 nan 0.000 0.446 68 A N 0.770 123.494 122.820 -0.160 0.000 2.070 68 A HA -0.141 4.178 4.320 -0.001 0.000 0.220 68 A C 2.116 179.588 177.584 -0.187 0.000 1.159 68 A CA 1.845 53.798 52.037 -0.140 0.000 0.656 68 A CB -0.617 18.308 19.000 -0.125 0.000 0.800 68 A HN 0.487 nan 8.150 nan 0.000 0.453 69 T N -4.111 110.260 114.554 -0.305 0.000 3.085 69 T HA 0.332 4.681 4.350 -0.001 0.000 0.263 69 T C 1.176 175.747 174.700 -0.215 0.000 1.127 69 T CA 1.159 63.077 62.100 -0.303 0.000 1.103 69 T CB -0.355 68.243 68.868 -0.450 0.000 0.921 69 T HN 1.763 nan 8.240 nan 0.000 0.510 70 A N 0.508 123.214 122.820 -0.189 0.000 2.861 70 A HA -0.156 4.163 4.320 -0.001 0.000 0.261 70 A C 0.888 178.544 177.584 0.120 0.000 1.351 70 A CA 0.772 52.808 52.037 -0.002 0.000 0.904 70 A CB -2.938 16.068 19.000 0.010 0.000 1.076 70 A HN 1.028 nan 8.150 nan 0.000 0.729 71 F N -2.192 117.742 119.950 -0.025 0.000 3.090 71 F HA -0.241 4.285 4.527 -0.001 0.000 0.282 71 F C 0.740 176.528 175.800 -0.019 0.000 0.923 71 F CA 1.793 59.786 58.000 -0.012 0.000 0.977 71 F CB -2.054 36.956 39.000 0.015 0.000 0.954 71 F HN 0.703 nan 8.300 nan 0.000 0.695 72 Q N 0.500 120.323 119.800 0.039 0.000 2.295 72 Q HA 0.244 4.584 4.340 -0.001 0.000 0.259 72 Q C 1.643 177.645 176.000 0.003 0.000 0.976 72 Q CA -0.218 55.599 55.803 0.023 0.000 0.923 72 Q CB 0.827 29.556 28.738 -0.015 0.000 1.185 72 Q HN 0.559 nan 8.270 nan 0.000 0.410 73 R N 2.579 123.095 120.500 0.025 0.000 2.113 73 R HA -0.275 4.065 4.340 -0.001 0.000 0.244 73 R C 0.823 177.116 176.300 -0.012 0.000 1.142 73 R CA 2.105 58.215 56.100 0.017 0.000 0.953 73 R CB -0.210 30.104 30.300 0.023 0.000 0.860 73 R HN 0.614 nan 8.270 nan 0.000 0.438 74 E N 0.396 120.585 120.200 -0.019 0.000 2.110 74 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 74 E C 2.073 178.639 176.600 -0.057 0.000 0.988 74 E CA 1.234 57.615 56.400 -0.031 0.000 0.804 74 E CB 0.016 29.700 29.700 -0.027 0.000 0.745 74 E HN 0.432 nan 8.360 nan 0.000 0.458 75 E N 0.624 120.776 120.200 -0.079 0.000 2.107 75 E HA -0.106 4.244 4.350 -0.001 0.000 0.191 75 E C 2.277 178.774 176.600 -0.171 0.000 0.982 75 E CA 0.608 56.932 56.400 -0.127 0.000 0.809 75 E CB -0.106 29.503 29.700 -0.151 0.000 0.756 75 E HN 0.322 nan 8.360 nan 0.000 0.459 76 L N 0.136 121.265 121.223 -0.156 0.000 2.093 76 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 76 L C 2.523 179.333 176.870 -0.101 0.000 1.085 76 L CA 0.785 55.524 54.840 -0.169 0.000 0.755 76 L CB -0.347 41.672 42.059 -0.066 0.000 0.904 76 L HN 0.140 nan 8.230 nan 0.000 0.435 77 M N 0.074 119.639 119.600 -0.060 0.000 2.374 77 M HA -0.154 4.326 4.480 -0.001 0.000 0.264 77 M C 1.827 178.098 176.300 -0.047 0.000 1.067 77 M CA 1.709 56.988 55.300 -0.034 0.000 1.103 77 M CB -0.304 32.283 32.600 -0.021 0.000 1.402 77 M HN -0.022 nan 8.290 nan 0.000 0.444 78 K N -0.752 119.602 120.400 -0.076 0.000 2.459 78 K HA 0.091 4.410 4.320 -0.001 0.000 0.193 78 K C 0.094 176.640 176.600 -0.090 0.000 1.030 78 K CA 0.001 56.243 56.287 -0.075 0.000 1.026 78 K CB -0.027 32.423 32.500 -0.084 0.000 0.809 78 K HN 0.289 nan 8.250 nan 0.000 0.504 79 M N 1.717 121.245 119.600 -0.119 0.000 2.240 79 M HA 0.098 4.578 4.480 -0.001 0.000 0.333 79 M C 0.126 176.398 176.300 -0.047 0.000 1.110 79 M CA 0.216 55.438 55.300 -0.129 0.000 1.173 79 M CB 0.378 32.843 32.600 -0.226 0.000 1.458 79 M HN -0.089 nan 8.290 nan 0.000 0.458 80 K N 0.743 121.128 120.400 -0.024 0.000 2.382 80 K HA 0.141 4.460 4.320 -0.001 0.000 0.275 80 K C 1.142 177.771 176.600 0.047 0.000 1.009 80 K CA -0.528 55.766 56.287 0.012 0.000 0.970 80 K CB 0.623 33.134 32.500 0.019 0.000 0.934 80 K HN 0.350 nan 8.250 nan 0.000 0.479 81 V N 3.105 123.046 119.914 0.046 0.000 2.324 81 V HA -0.303 3.817 4.120 -0.001 0.000 0.250 81 V C 2.386 178.530 176.094 0.084 0.000 1.060 81 V CA 1.896 64.234 62.300 0.062 0.000 1.042 81 V CB -0.521 31.330 31.823 0.046 0.000 0.650 81 V HN 0.812 nan 8.190 nan 0.000 0.450 82 K N -0.280 120.164 120.400 0.074 0.000 2.097 82 K HA -0.222 4.097 4.320 -0.001 0.000 0.206 82 K C 1.793 178.467 176.600 0.122 0.000 1.049 82 K CA 1.817 58.154 56.287 0.083 0.000 0.933 82 K CB -0.178 32.362 32.500 0.066 0.000 0.717 82 K HN 0.467 nan 8.250 nan 0.000 0.442 83 D N 0.729 121.218 120.400 0.148 0.000 2.149 83 D HA -0.119 4.521 4.640 -0.001 0.000 0.201 83 D C 1.967 178.481 176.300 0.357 0.000 0.972 83 D CA 0.864 55.009 54.000 0.241 0.000 0.835 83 D CB -0.036 40.898 40.800 0.223 0.000 0.966 83 D HN 0.225 nan 8.370 nan 0.000 0.476 84 L N 0.292 121.708 121.223 0.322 0.000 2.027 84 L HA -0.101 4.239 4.340 -0.001 0.000 0.206 84 L C 2.654 179.654 176.870 0.217 0.000 1.074 84 L CA 0.938 55.988 54.840 0.349 0.000 0.745 84 L CB -0.220 41.983 42.059 0.240 0.000 0.898 84 L HN -0.070 nan 8.230 nan 0.000 0.433 85 R N 0.088 120.681 120.500 0.156 0.000 2.073 85 R HA -0.177 4.163 4.340 -0.001 0.000 0.234 85 R C 1.932 178.292 176.300 0.101 0.000 1.134 85 R CA 1.873 58.039 56.100 0.109 0.000 0.952 85 R CB -0.108 30.242 30.300 0.084 0.000 0.850 85 R HN 0.297 nan 8.270 nan 0.000 0.433 86 D N -0.669 119.802 120.400 0.118 0.000 2.144 86 D HA -0.196 4.444 4.640 -0.001 0.000 0.199 86 D C 1.538 177.896 176.300 0.096 0.000 0.984 86 D CA 1.070 55.132 54.000 0.104 0.000 0.834 86 D CB -0.365 40.509 40.800 0.123 0.000 0.955 86 D HN 0.287 nan 8.370 nan 0.000 0.465 87 Y N 1.328 121.590 120.300 -0.062 0.000 2.145 87 Y HA -0.145 4.404 4.550 -0.000 0.000 0.286 87 Y C 2.160 178.034 175.900 -0.043 0.000 1.145 87 Y CA 1.328 59.303 58.100 -0.209 0.000 1.148 87 Y CB -0.396 37.521 38.460 -0.904 0.000 0.981 87 Y HN -0.093 nan 8.280 nan 0.000 0.507 88 L N -0.933 120.290 121.223 -0.001 0.000 2.083 88 L HA -0.235 4.105 4.340 -0.001 0.000 0.209 88 L C 2.510 179.366 176.870 -0.023 0.000 1.083 88 L CA 1.478 56.301 54.840 -0.029 0.000 0.752 88 L CB -0.671 41.418 42.059 0.051 0.000 0.899 88 L HN 0.144 nan 8.230 nan 0.000 0.433 89 S N 0.058 115.756 115.700 -0.004 0.000 2.368 89 S HA -0.126 4.344 4.470 -0.001 0.000 0.225 89 S C 1.955 176.529 174.600 -0.044 0.000 1.030 89 S CA 1.118 59.312 58.200 -0.010 0.000 0.999 89 S CB -0.276 62.930 63.200 0.009 0.000 0.844 89 S HN 0.306 nan 8.310 nan 0.000 0.459 90 L N 0.594 121.773 121.223 -0.072 0.000 2.191 90 L HA -0.108 4.232 4.340 -0.001 0.000 0.212 90 L C 1.749 178.446 176.870 -0.289 0.000 1.103 90 L CA 1.090 55.843 54.840 -0.145 0.000 0.769 90 L CB -0.491 41.483 42.059 -0.142 0.000 0.908 90 L HN 0.435 nan 8.230 nan 0.000 0.438 91 H N -0.289 118.641 119.070 -0.232 0.000 2.524 91 H HA 0.021 4.576 4.556 -0.001 0.000 0.280 91 H C -0.147 175.108 175.328 -0.122 0.000 1.018 91 H CA 0.057 55.980 56.048 -0.208 0.000 1.165 91 H CB 0.189 29.758 29.762 -0.323 0.000 1.411 91 H HN 0.274 nan 8.280 nan 0.000 0.569 92 D N 0.751 121.132 120.400 -0.033 0.000 2.723 92 D HA -0.184 4.456 4.640 -0.001 0.000 0.236 92 D C -0.086 176.212 176.300 -0.004 0.000 1.138 92 D CA 0.640 54.627 54.000 -0.022 0.000 0.676 92 D CB -1.561 39.221 40.800 -0.029 0.000 1.069 92 D HN 0.471 nan 8.370 nan 0.000 0.430 93 I N 0.863 121.435 120.570 0.003 0.000 2.406 93 I HA 0.124 4.293 4.170 -0.001 0.000 0.290 93 I C 0.812 176.935 176.117 0.010 0.000 0.999 93 I CA -0.643 60.662 61.300 0.007 0.000 1.124 93 I CB 1.741 39.746 38.000 0.009 0.000 1.289 93 I HN -0.064 nan 8.210 nan 0.000 0.441 94 S N 2.496 118.202 115.700 0.010 0.000 2.565 94 S HA 0.300 4.770 4.470 -0.001 0.000 0.274 94 S C 0.549 175.161 174.600 0.020 0.000 1.309 94 S CA -0.370 57.838 58.200 0.013 0.000 1.043 94 S CB 1.194 64.400 63.200 0.009 0.000 0.939 94 S HN 0.776 nan 8.310 nan 0.000 0.504 95 T N -1.966 112.602 114.554 0.024 0.000 3.296 95 T HA 0.270 4.619 4.350 -0.001 0.000 0.285 95 T C 0.823 175.538 174.700 0.026 0.000 1.014 95 T CA -0.172 61.947 62.100 0.030 0.000 0.920 95 T CB -0.404 68.489 68.868 0.041 0.000 1.143 95 T HN 0.808 nan 8.240 nan 0.000 0.522 96 E N 0.904 121.116 120.200 0.020 0.000 2.274 96 E HA -0.012 4.338 4.350 -0.001 0.000 0.194 96 E C 1.358 177.968 176.600 0.016 0.000 0.996 96 E CA 0.452 56.862 56.400 0.017 0.000 0.840 96 E CB -0.197 29.511 29.700 0.013 0.000 0.772 96 E HN 0.366 nan 8.360 nan 0.000 0.491 97 M N 0.947 120.557 119.600 0.017 0.000 2.431 97 M HA 0.167 4.646 4.480 -0.001 0.000 0.237 97 M C -0.118 176.193 176.300 0.018 0.000 1.130 97 M CA -0.297 55.012 55.300 0.016 0.000 1.002 97 M CB -0.284 32.324 32.600 0.014 0.000 1.524 97 M HN 0.091 nan 8.290 nan 0.000 0.482 98 C N 1.038 120.351 119.300 0.022 0.000 2.435 98 C HA 0.377 4.837 4.460 -0.001 0.000 0.375 98 C C 1.886 176.890 174.990 0.023 0.000 1.281 98 C CA -0.587 58.446 59.018 0.025 0.000 1.963 98 C CB 1.070 28.830 27.740 0.032 0.000 2.490 98 C HN 0.468 nan 8.230 nan 0.000 0.557 99 R N 0.765 121.278 120.500 0.021 0.000 2.316 99 R HA 0.214 4.553 4.340 -0.001 0.000 0.201 99 R C 0.196 176.508 176.300 0.020 0.000 0.888 99 R CA 0.468 56.580 56.100 0.019 0.000 1.041 99 R CB 0.366 30.675 30.300 0.016 0.000 1.115 99 R HN 0.770 nan 8.270 nan 0.000 0.559 100 E N 0.208 120.421 120.200 0.022 0.000 2.256 100 E HA 0.194 4.543 4.350 -0.001 0.000 0.267 100 E C -0.031 176.586 176.600 0.028 0.000 0.892 100 E CA -0.430 55.983 56.400 0.022 0.000 0.775 100 E CB 2.554 32.266 29.700 0.019 0.000 1.207 100 E HN -0.198 nan 8.360 nan 0.000 0.420 101 K N 1.930 122.347 120.400 0.028 0.000 2.113 101 K HA -0.260 4.059 4.320 -0.001 0.000 0.208 101 K C 1.730 178.353 176.600 0.037 0.000 1.047 101 K CA 1.810 58.117 56.287 0.034 0.000 0.928 101 K CB 0.136 32.652 32.500 0.028 0.000 0.716 101 K HN 0.560 nan 8.250 nan 0.000 0.446 102 E N 0.626 120.845 120.200 0.030 0.000 2.160 102 E HA -0.219 4.130 4.350 -0.001 0.000 0.195 102 E C 1.469 178.093 176.600 0.039 0.000 0.991 102 E CA 1.404 57.823 56.400 0.031 0.000 0.810 102 E CB 0.114 29.828 29.700 0.024 0.000 0.742 102 E HN 0.407 nan 8.360 nan 0.000 0.466 103 E N 0.196 120.418 120.200 0.037 0.000 2.110 103 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 103 E C 2.207 178.839 176.600 0.053 0.000 0.988 103 E CA 1.005 57.429 56.400 0.039 0.000 0.804 103 E CB -0.038 29.682 29.700 0.033 0.000 0.745 103 E HN 0.372 nan 8.360 nan 0.000 0.458 104 L N 0.418 121.678 121.223 0.062 0.000 2.056 104 L HA -0.162 4.178 4.340 -0.001 0.000 0.207 104 L C 2.479 179.412 176.870 0.106 0.000 1.078 104 L CA 0.673 55.563 54.840 0.084 0.000 0.749 104 L CB -0.435 41.680 42.059 0.092 0.000 0.901 104 L HN 0.039 nan 8.230 nan 0.000 0.433 105 V N 0.222 120.192 119.914 0.093 0.000 2.343 105 V HA -0.284 3.836 4.120 -0.001 0.000 0.247 105 V C 2.426 178.580 176.094 0.100 0.000 1.051 105 V CA 1.611 63.973 62.300 0.102 0.000 1.036 105 V CB -0.373 31.490 31.823 0.067 0.000 0.654 105 V HN 0.345 nan 8.190 nan 0.000 0.451 106 L N -0.908 120.359 121.223 0.073 0.000 2.083 106 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 106 L C 2.363 179.272 176.870 0.065 0.000 1.083 106 L CA 1.428 56.304 54.840 0.061 0.000 0.752 106 L CB -0.436 41.648 42.059 0.043 0.000 0.899 106 L HN 0.309 nan 8.230 nan 0.000 0.433 107 L N -1.278 119.988 121.223 0.072 0.000 2.093 107 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 107 L C 2.477 179.402 176.870 0.092 0.000 1.085 107 L CA 0.660 55.539 54.840 0.066 0.000 0.755 107 L CB -0.390 41.707 42.059 0.063 0.000 0.904 107 L HN 0.056 nan 8.230 nan 0.000 0.435 108 V N 0.155 120.160 119.914 0.152 0.000 2.295 108 V HA -0.284 3.835 4.120 -0.001 0.000 0.246 108 V C 2.383 178.605 176.094 0.213 0.000 1.049 108 V CA 1.597 64.045 62.300 0.246 0.000 1.024 108 V CB -0.346 31.676 31.823 0.331 0.000 0.648 108 V HN 0.341 nan 8.190 nan 0.000 0.447 109 L N 0.363 121.684 121.223 0.164 0.000 2.083 109 L HA -0.097 4.243 4.340 -0.001 0.000 0.209 109 L C 2.645 179.514 176.870 -0.002 0.000 1.083 109 L CA 1.722 56.620 54.840 0.096 0.000 0.752 109 L CB -1.158 40.952 42.059 0.085 0.000 0.899 109 L HN 0.477 nan 8.230 nan 0.000 0.433 110 G N 0.358 109.166 108.800 0.012 0.000 2.422 110 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.218 110 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.218 110 G C 1.409 176.280 174.900 -0.047 0.000 1.146 110 G CA 0.861 45.951 45.100 -0.015 0.000 0.769 110 G HN 0.556 nan 8.290 nan 0.000 0.547 111 Q N 0.192 119.962 119.800 -0.051 0.000 2.403 111 Q HA 0.192 4.531 4.340 -0.001 0.000 0.203 111 Q C 1.171 177.072 176.000 -0.164 0.000 0.932 111 Q CA -0.067 55.685 55.803 -0.085 0.000 0.945 111 Q CB -0.249 28.438 28.738 -0.084 0.000 1.045 111 Q HN 0.537 nan 8.270 nan 0.000 0.511 112 Q N 2.928 122.568 119.800 -0.267 0.000 2.286 112 Q HA 0.093 4.432 4.340 -0.001 0.000 0.290 112 Q C -1.787 174.008 176.000 -0.342 0.000 1.049 112 Q CA -1.649 53.816 55.803 -0.563 0.000 0.923 112 Q CB 0.534 28.776 28.738 -0.828 0.000 1.183 112 Q HN 0.247 nan 8.270 nan 0.000 0.383 113 P HA 0.032 nan 4.420 nan 0.000 0.271 113 P C -0.843 176.381 177.300 -0.126 0.000 1.216 113 P CA -0.060 62.957 63.100 -0.138 0.000 0.776 113 P CB 0.953 32.615 31.700 -0.064 0.000 0.881 114 V N 0.000 119.868 119.914 -0.077 0.000 2.409 114 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 114 V CA 0.000 62.267 62.300 -0.056 0.000 1.235 114 V CB 0.000 31.788 31.823 -0.058 0.000 1.184 114 V HN 0.000 nan 8.190 nan 0.000 0.556