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 3iy4_1_A DATA FIRST_RESID 1 DATA SEQUENCE LMTQIPASLA VSLGQRATIS CKASQSVDYE GDSYMNWYQQ KPGQPPKLLI DATA SEQUENCE YAASNLESGI PARFSGSGSG TDFTLNIHPV EEEDAATYYC QQSNGDPYTF DATA SEQUENCE GGGTKLDTKR A 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.892 176.870 0.036 0.000 1.165 1 L CA 0.000 54.853 54.840 0.022 0.000 0.813 1 L CB 0.000 42.077 42.059 0.030 0.000 0.961 2 M N -0.492 119.140 119.600 0.052 0.000 2.520 2 M HA 0.628 5.108 4.480 0.000 0.000 0.283 2 M C -1.519 174.829 176.300 0.080 0.000 1.237 2 M CA 0.019 55.358 55.300 0.065 0.000 0.885 2 M CB 2.648 35.284 32.600 0.060 0.000 1.727 2 M HN 0.417 nan 8.290 nan 0.000 0.468 3 T N 2.237 116.844 114.554 0.088 0.000 2.879 3 T HA 0.524 4.874 4.350 0.000 0.000 0.290 3 T C -1.560 173.207 174.700 0.111 0.000 0.993 3 T CA -0.556 61.598 62.100 0.090 0.000 0.975 3 T CB 1.520 70.433 68.868 0.075 0.000 0.981 3 T HN 0.625 nan 8.240 nan 0.000 0.439 4 Q N 3.007 122.876 119.800 0.116 0.000 2.331 4 Q HA 0.732 5.072 4.340 0.000 0.000 0.267 4 Q C -1.429 174.637 176.000 0.111 0.000 1.006 4 Q CA -0.889 55.000 55.803 0.142 0.000 0.818 4 Q CB 1.363 30.197 28.738 0.159 0.000 1.276 4 Q HN 0.673 nan 8.270 nan 0.000 0.450 5 I N 4.506 125.143 120.570 0.111 0.000 2.619 5 I HA 0.682 4.852 4.170 0.000 0.000 0.292 5 I C -2.843 173.315 176.117 0.068 0.000 1.100 5 I CA -2.252 59.093 61.300 0.075 0.000 1.043 5 I CB 2.321 40.358 38.000 0.061 0.000 1.239 5 I HN 0.492 nan 8.210 nan 0.000 0.420 6 P HA 0.383 nan 4.420 nan 0.000 0.281 6 P C -0.281 177.039 177.300 0.035 0.000 1.281 6 P CA -0.413 62.706 63.100 0.032 0.000 0.811 6 P CB 1.581 33.290 31.700 0.014 0.000 1.154 7 A N 0.447 123.284 122.820 0.029 0.000 1.874 7 A HA 0.055 4.375 4.320 0.000 0.000 0.214 7 A C 1.433 179.030 177.584 0.020 0.000 1.189 7 A CA 1.383 53.435 52.037 0.026 0.000 0.615 7 A CB -0.871 18.144 19.000 0.025 0.000 0.830 7 A HN 0.585 nan 8.150 nan 0.000 0.443 8 S N -1.389 114.322 115.700 0.017 0.000 2.568 8 S HA 0.635 5.105 4.470 0.000 0.000 0.302 8 S C -1.393 173.212 174.600 0.008 0.000 1.082 8 S CA -0.459 57.750 58.200 0.015 0.000 1.009 8 S CB 1.380 64.589 63.200 0.014 0.000 1.069 8 S HN 0.635 nan 8.310 nan 0.000 0.500 9 L N 3.934 125.160 121.223 0.006 0.000 2.563 9 L HA 0.676 5.016 4.340 0.000 0.000 0.259 9 L C -0.360 176.505 176.870 -0.008 0.000 1.034 9 L CA -0.210 54.624 54.840 -0.010 0.000 0.899 9 L CB 0.743 42.784 42.059 -0.031 0.000 1.159 9 L HN 0.745 nan 8.230 nan 0.000 0.456 10 A N 3.747 126.563 122.820 -0.007 0.000 2.409 10 A HA 0.670 4.990 4.320 0.000 0.000 0.267 10 A C -0.632 176.943 177.584 -0.016 0.000 1.127 10 A CA -0.107 51.926 52.037 -0.006 0.000 0.795 10 A CB 0.754 19.753 19.000 -0.002 0.000 1.061 10 A HN 0.684 nan 8.150 nan 0.000 0.502 11 V N 2.562 122.465 119.914 -0.017 0.000 2.971 11 V HA 0.553 4.673 4.120 0.000 0.000 0.309 11 V C 0.119 176.199 176.094 -0.023 0.000 1.130 11 V CA -0.400 61.883 62.300 -0.029 0.000 0.964 11 V CB 2.692 34.487 31.823 -0.046 0.000 1.029 11 V HN 0.993 nan 8.190 nan 0.000 0.427 12 S N 4.275 119.959 115.700 -0.027 0.000 2.646 12 S HA 0.648 5.118 4.470 0.000 0.000 0.276 12 S C -0.387 174.196 174.600 -0.029 0.000 1.222 12 S CA -0.484 57.702 58.200 -0.022 0.000 1.014 12 S CB 1.262 64.450 63.200 -0.020 0.000 0.991 12 S HN 0.577 nan 8.310 nan 0.000 0.533 13 L N 2.035 123.244 121.223 -0.023 0.000 2.490 13 L HA 0.323 4.663 4.340 0.000 0.000 0.274 13 L C 1.590 178.439 176.870 -0.036 0.000 1.201 13 L CA 0.785 55.608 54.840 -0.029 0.000 0.869 13 L CB -0.176 41.872 42.059 -0.019 0.000 1.123 13 L HN 1.053 nan 8.230 nan 0.000 0.484 14 G N 1.060 109.830 108.800 -0.050 0.000 2.284 14 G HA2 -0.239 3.721 3.960 0.000 0.000 0.230 14 G HA3 -0.239 3.721 3.960 0.000 0.000 0.230 14 G C 0.410 175.276 174.900 -0.057 0.000 1.021 14 G CA -0.382 44.688 45.100 -0.049 0.000 0.619 14 G HN 0.509 nan 8.290 nan 0.000 0.510 15 Q N 0.623 120.389 119.800 -0.058 0.000 2.614 15 Q HA 0.538 4.878 4.340 0.000 0.000 0.244 15 Q C 0.828 176.778 176.000 -0.084 0.000 1.097 15 Q CA 0.248 56.015 55.803 -0.061 0.000 0.986 15 Q CB 0.292 28.997 28.738 -0.055 0.000 1.308 15 Q HN 0.716 nan 8.270 nan 0.000 0.546 16 R N -0.462 119.991 120.500 -0.077 0.000 2.668 16 R HA 0.790 5.130 4.340 0.000 0.000 0.279 16 R C -1.442 174.794 176.300 -0.108 0.000 0.976 16 R CA -0.411 55.632 56.100 -0.096 0.000 0.978 16 R CB 1.194 31.454 30.300 -0.066 0.000 1.133 16 R HN 0.605 nan 8.270 nan 0.000 0.484 17 A N 1.397 124.130 122.820 -0.145 0.000 2.515 17 A HA 0.662 4.982 4.320 0.000 0.000 0.296 17 A C -1.360 176.122 177.584 -0.170 0.000 1.094 17 A CA -0.646 51.300 52.037 -0.151 0.000 0.718 17 A CB 2.329 21.217 19.000 -0.187 0.000 1.307 17 A HN 0.651 nan 8.150 nan 0.000 0.408 18 T N 1.288 115.752 114.554 -0.151 0.000 2.991 18 T HA 0.580 4.930 4.350 0.000 0.000 0.303 18 T C -0.929 173.686 174.700 -0.142 0.000 1.015 18 T CA 0.013 62.022 62.100 -0.152 0.000 1.007 18 T CB 0.677 69.488 68.868 -0.094 0.000 1.034 18 T HN 0.474 nan 8.240 nan 0.000 0.446 19 I N 2.124 122.577 120.570 -0.195 0.000 2.465 19 I HA 0.586 4.756 4.170 0.000 0.000 0.291 19 I C 0.031 176.159 176.117 0.017 0.000 1.014 19 I CA -0.464 60.779 61.300 -0.096 0.000 1.093 19 I CB 2.161 40.081 38.000 -0.134 0.000 1.267 19 I HN 0.513 nan 8.210 nan 0.000 0.431 20 S N 3.317 119.121 115.700 0.173 0.000 2.600 20 S HA 0.712 5.182 4.470 0.000 0.000 0.300 20 S C -1.117 173.704 174.600 0.369 0.000 1.087 20 S CA -0.595 57.783 58.200 0.296 0.000 0.965 20 S CB 2.065 65.359 63.200 0.156 0.000 1.089 20 S HN 0.617 nan 8.310 nan 0.000 0.496 21 C N 1.338 120.873 119.300 0.391 0.000 2.898 21 C HA 0.730 5.190 4.460 0.000 0.000 0.304 21 C C -0.486 174.641 174.990 0.228 0.000 1.237 21 C CA -0.826 58.351 59.018 0.266 0.000 1.529 21 C CB 1.806 29.653 27.740 0.177 0.000 2.021 21 C HN 0.946 nan 8.230 nan 0.000 0.474 22 K N 1.459 121.956 120.400 0.162 0.000 2.378 22 K HA 0.785 5.105 4.320 0.000 0.000 0.252 22 K C -0.857 175.819 176.600 0.126 0.000 0.931 22 K CA -0.143 56.224 56.287 0.133 0.000 0.794 22 K CB 1.652 34.202 32.500 0.084 0.000 1.181 22 K HN 0.869 nan 8.250 nan 0.000 0.425 23 A N 2.010 124.914 122.820 0.141 0.000 2.306 23 A HA 0.392 4.712 4.320 0.000 0.000 0.330 23 A C 0.352 177.982 177.584 0.077 0.000 1.146 23 A CA -0.565 51.536 52.037 0.106 0.000 0.827 23 A CB 1.443 20.521 19.000 0.130 0.000 1.178 23 A HN 0.807 nan 8.150 nan 0.000 0.490 24 S N -0.050 115.682 115.700 0.054 0.000 2.470 24 S HA 0.049 4.520 4.470 0.000 0.000 0.225 24 S C 0.668 175.290 174.600 0.038 0.000 1.006 24 S CA 0.804 59.029 58.200 0.042 0.000 0.934 24 S CB -0.024 63.196 63.200 0.032 0.000 0.778 24 S HN 0.732 nan 8.310 nan 0.000 0.517 25 Q N 0.316 120.140 119.800 0.039 0.000 2.433 25 Q HA 0.448 4.788 4.340 0.000 0.000 0.279 25 Q C -0.685 175.349 176.000 0.058 0.000 1.105 25 Q CA -0.444 55.382 55.803 0.038 0.000 0.815 25 Q CB 1.927 30.678 28.738 0.021 0.000 1.403 25 Q HN 0.162 nan 8.270 nan 0.000 0.435 26 S N -0.095 115.643 115.700 0.064 0.000 2.568 26 S HA 0.094 4.564 4.470 0.000 0.000 0.282 26 S C 0.484 175.137 174.600 0.088 0.000 1.338 26 S CA -0.230 58.024 58.200 0.090 0.000 1.045 26 S CB 0.403 63.648 63.200 0.076 0.000 0.873 26 S HN 0.529 nan 8.310 nan 0.000 0.516 27 V N 0.653 120.634 119.914 0.112 0.000 3.006 27 V HA 0.505 4.625 4.120 0.000 0.000 0.357 27 V C -0.625 175.488 176.094 0.032 0.000 1.377 27 V CA -0.621 61.719 62.300 0.066 0.000 1.198 27 V CB -0.018 31.805 31.823 -0.000 0.000 1.216 27 V HN 0.611 nan 8.190 nan 0.000 0.520 28 D N 1.643 122.075 120.400 0.052 0.000 2.274 28 D HA 0.480 5.120 4.640 0.000 0.000 0.239 28 D C -1.405 174.914 176.300 0.031 0.000 1.104 28 D CA 0.167 54.157 54.000 -0.017 0.000 0.840 28 D CB 1.877 42.688 40.800 0.018 0.000 1.100 28 D HN 0.481 nan 8.370 nan 0.000 0.477 29 Y N 1.185 121.339 120.300 -0.243 0.000 2.332 29 Y HA 0.128 4.678 4.550 0.000 0.000 0.325 29 Y C -0.134 175.699 175.900 -0.111 0.000 1.054 29 Y CA -0.677 57.373 58.100 -0.085 0.000 1.119 29 Y CB 0.908 39.465 38.460 0.163 0.000 1.168 29 Y HN 0.447 nan 8.280 nan 0.000 0.439 30 E N 3.869 123.917 120.200 -0.253 0.000 2.513 30 E HA -0.243 4.107 4.350 0.000 0.000 0.257 30 E C 0.971 177.515 176.600 -0.092 0.000 1.098 30 E CA 0.943 57.237 56.400 -0.175 0.000 0.752 30 E CB -1.328 28.311 29.700 -0.102 0.000 1.324 30 E HN 1.299 nan 8.360 nan 0.000 0.403 31 G N -0.442 108.299 108.800 -0.098 0.000 2.179 31 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 31 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 31 G C -0.138 174.712 174.900 -0.084 0.000 0.977 31 G CA 0.462 45.521 45.100 -0.068 0.000 0.641 31 G HN 0.344 nan 8.290 nan 0.000 0.533 32 D N -0.666 119.631 120.400 -0.172 0.000 2.477 32 D HA 0.696 5.336 4.640 0.000 0.000 0.234 32 D C -0.522 175.547 176.300 -0.384 0.000 1.048 32 D CA 0.052 53.917 54.000 -0.225 0.000 0.959 32 D CB 1.697 42.375 40.800 -0.203 0.000 1.408 32 D HN 0.110 nan 8.370 nan 0.000 0.496 33 S N 0.366 115.899 115.700 -0.279 0.000 2.552 33 S HA 0.355 4.825 4.470 0.000 0.000 0.314 33 S C -1.320 173.159 174.600 -0.201 0.000 1.099 33 S CA -0.598 57.459 58.200 -0.239 0.000 1.070 33 S CB 0.082 63.252 63.200 -0.049 0.000 0.998 33 S HN 0.207 nan 8.310 nan 0.000 0.474 34 Y N 4.534 124.793 120.300 -0.068 0.000 2.691 34 Y HA 0.559 5.109 4.550 0.000 0.000 0.338 34 Y C 0.105 175.883 175.900 -0.203 0.000 1.148 34 Y CA -0.760 57.295 58.100 -0.076 0.000 1.430 34 Y CB 0.264 38.711 38.460 -0.022 0.000 1.303 34 Y HN 0.612 nan 8.280 nan 0.000 0.499 35 M N 4.050 123.565 119.600 -0.142 0.000 2.326 35 M HA 0.461 4.941 4.480 0.000 0.000 0.292 35 M C -1.679 174.451 176.300 -0.283 0.000 1.081 35 M CA -0.905 54.166 55.300 -0.382 0.000 0.919 35 M CB 1.368 33.467 32.600 -0.835 0.000 1.634 35 M HN 0.465 nan 8.290 nan 0.000 0.451 36 N N 2.176 120.663 118.700 -0.356 0.000 2.571 36 N HA 0.759 5.499 4.740 0.000 0.000 0.273 36 N C -2.150 173.075 175.510 -0.475 0.000 1.340 36 N CA -0.647 52.245 53.050 -0.264 0.000 0.789 36 N CB 1.015 39.414 38.487 -0.145 0.000 1.514 36 N HN 0.709 nan 8.380 nan 0.000 0.499 37 W N -0.643 120.532 121.300 -0.208 0.000 2.839 37 W HA 0.533 5.193 4.660 0.000 0.000 0.334 37 W C -1.359 174.980 176.519 -0.301 0.000 1.064 37 W CA -0.445 56.852 57.345 -0.080 0.000 1.236 37 W CB 1.440 30.927 29.460 0.045 0.000 1.405 37 W HN 0.344 nan 8.180 nan 0.000 0.478 38 Y N 1.414 121.969 120.300 0.425 0.000 2.468 38 Y HA 0.428 4.978 4.550 0.000 0.000 0.342 38 Y C -0.012 175.999 175.900 0.185 0.000 1.021 38 Y CA -1.228 57.031 58.100 0.265 0.000 1.079 38 Y CB 2.230 40.847 38.460 0.262 0.000 1.226 38 Y HN 0.248 nan 8.280 nan 0.000 0.460 39 Q N 2.539 122.411 119.800 0.120 0.000 2.333 39 Q HA 0.273 4.613 4.340 0.000 0.000 0.268 39 Q C -1.399 174.579 176.000 -0.037 0.000 1.007 39 Q CA -0.850 54.833 55.803 -0.202 0.000 0.810 39 Q CB 1.682 30.224 28.738 -0.327 0.000 1.264 39 Q HN 0.775 nan 8.270 nan 0.000 0.452 40 Q N 4.601 124.398 119.800 -0.005 0.000 2.462 40 Q HA 0.258 4.598 4.340 0.000 0.000 0.247 40 Q C -0.933 175.061 176.000 -0.011 0.000 1.044 40 Q CA -0.446 55.378 55.803 0.036 0.000 0.803 40 Q CB 0.781 29.595 28.738 0.127 0.000 1.190 40 Q HN 0.400 nan 8.270 nan 0.000 0.507 41 K N 3.866 124.249 120.400 -0.028 0.000 2.380 41 K HA 0.173 4.493 4.320 0.000 0.000 0.267 41 K C -2.221 174.379 176.600 0.000 0.000 0.990 41 K CA -1.379 54.898 56.287 -0.018 0.000 0.946 41 K CB 0.228 32.721 32.500 -0.011 0.000 0.937 41 K HN 0.521 nan 8.250 nan 0.000 0.491 42 P HA -0.069 nan 4.420 nan 0.000 0.264 42 P C 0.350 177.653 177.300 0.005 0.000 1.193 42 P CA 0.494 63.600 63.100 0.012 0.000 0.763 42 P CB 0.384 32.094 31.700 0.016 0.000 0.810 43 G N 1.882 110.684 108.800 0.002 0.000 2.160 43 G HA2 -0.217 3.743 3.960 0.000 0.000 0.244 43 G HA3 -0.217 3.743 3.960 0.000 0.000 0.244 43 G C -0.164 174.730 174.900 -0.009 0.000 1.022 43 G CA -0.057 45.041 45.100 -0.003 0.000 0.741 43 G HN 0.665 nan 8.290 nan 0.000 0.508 44 Q N -0.933 118.860 119.800 -0.012 0.000 2.626 44 Q HA 0.566 4.906 4.340 0.000 0.000 0.300 44 Q C -2.707 173.277 176.000 -0.028 0.000 0.988 44 Q CA -1.853 53.939 55.803 -0.017 0.000 0.761 44 Q CB 2.618 31.349 28.738 -0.012 0.000 1.494 44 Q HN 0.205 nan 8.270 nan 0.000 0.439 45 P HA 0.334 nan 4.420 nan 0.000 0.278 45 P C -2.624 174.650 177.300 -0.043 0.000 1.266 45 P CA -1.483 61.584 63.100 -0.055 0.000 0.807 45 P CB -0.136 31.528 31.700 -0.059 0.000 1.094 46 P HA 0.245 nan 4.420 nan 0.000 0.274 46 P C -0.575 176.759 177.300 0.058 0.000 1.246 46 P CA -0.060 63.032 63.100 -0.013 0.000 0.795 46 P CB 0.387 32.015 31.700 -0.120 0.000 1.006 47 K N 0.179 120.672 120.400 0.155 0.000 2.512 47 K HA 0.652 4.972 4.320 0.000 0.000 0.263 47 K C -1.400 175.347 176.600 0.245 0.000 0.966 47 K CA -1.149 55.234 56.287 0.160 0.000 0.851 47 K CB 1.082 33.610 32.500 0.047 0.000 1.395 47 K HN 0.120 nan 8.250 nan 0.000 0.440 48 L N 2.381 123.698 121.223 0.157 0.000 2.371 48 L HA 0.298 4.638 4.340 0.000 0.000 0.272 48 L C -0.151 176.672 176.870 -0.079 0.000 1.124 48 L CA -0.016 54.796 54.840 -0.047 0.000 0.816 48 L CB 0.671 42.732 42.059 0.004 0.000 1.129 48 L HN 0.913 nan 8.230 nan 0.000 0.448 49 L N 3.581 124.731 121.223 -0.122 0.000 2.738 49 L HA 0.389 4.729 4.340 0.000 0.000 0.175 49 L C -0.379 176.499 176.870 0.013 0.000 1.125 49 L CA -0.144 54.631 54.840 -0.109 0.000 0.857 49 L CB 0.263 42.215 42.059 -0.178 0.000 1.300 49 L HN 0.400 nan 8.230 nan 0.000 0.499 50 I N -0.526 120.094 120.570 0.084 0.000 2.647 50 I HA 0.325 4.495 4.170 0.000 0.000 0.295 50 I C -1.218 174.997 176.117 0.163 0.000 1.078 50 I CA -0.614 60.767 61.300 0.135 0.000 1.048 50 I CB 2.130 40.254 38.000 0.207 0.000 1.239 50 I HN 0.015 nan 8.210 nan 0.000 0.421 51 Y N 3.603 123.922 120.300 0.032 0.000 2.553 51 Y HA 0.774 5.324 4.550 0.000 0.000 0.347 51 Y C 0.363 176.288 175.900 0.040 0.000 1.019 51 Y CA -1.579 56.522 58.100 0.001 0.000 1.032 51 Y CB 1.381 39.833 38.460 -0.014 0.000 1.284 51 Y HN 0.841 nan 8.280 nan 0.000 0.466 52 A N 1.165 124.055 122.820 0.117 0.000 2.872 52 A HA 0.081 4.401 4.320 0.000 0.000 0.273 52 A C 1.531 179.112 177.584 -0.006 0.000 1.442 52 A CA 2.238 54.308 52.037 0.056 0.000 0.801 52 A CB -2.225 16.819 19.000 0.074 0.000 1.031 52 A HN 2.868 nan 8.150 nan 0.000 0.582 53 A N -3.486 119.337 122.820 0.005 0.000 2.097 53 A HA -0.152 4.168 4.320 0.000 0.000 0.229 53 A C 1.961 179.640 177.584 0.159 0.000 0.571 53 A CA 2.278 54.374 52.037 0.099 0.000 1.156 53 A CB -2.003 17.083 19.000 0.144 0.000 1.413 53 A HN 2.361 nan 8.150 nan 0.000 0.705 54 S N -0.384 115.344 115.700 0.048 0.000 2.911 54 S HA 0.258 4.728 4.470 0.000 0.000 0.261 54 S C -0.427 174.137 174.600 -0.060 0.000 1.021 54 S CA 0.353 58.574 58.200 0.035 0.000 1.222 54 S CB -0.170 63.057 63.200 0.044 0.000 1.171 54 S HN 0.590 nan 8.310 nan 0.000 0.669 55 N N 2.395 120.974 118.700 -0.202 0.000 2.414 55 N HA 0.328 5.068 4.740 0.000 0.000 0.256 55 N C -0.884 174.445 175.510 -0.301 0.000 1.029 55 N CA -0.093 52.737 53.050 -0.366 0.000 0.948 55 N CB 1.231 39.238 38.487 -0.800 0.000 1.102 55 N HN 0.424 nan 8.380 nan 0.000 0.496 56 L N 1.668 122.828 121.223 -0.106 0.000 2.360 56 L HA 0.116 4.456 4.340 0.000 0.000 0.276 56 L C 1.062 177.976 176.870 0.073 0.000 1.121 56 L CA -0.411 54.434 54.840 0.008 0.000 0.845 56 L CB 0.529 42.615 42.059 0.046 0.000 1.143 56 L HN 0.426 nan 8.230 nan 0.000 0.452 57 E N 2.570 122.870 120.200 0.167 0.000 2.404 57 E HA 0.013 4.363 4.350 0.000 0.000 0.261 57 E C -0.171 176.506 176.600 0.128 0.000 1.074 57 E CA 0.056 56.605 56.400 0.249 0.000 0.917 57 E CB 1.008 30.820 29.700 0.187 0.000 0.965 57 E HN 0.442 nan 8.360 nan 0.000 0.433 58 S N 1.895 117.663 115.700 0.113 0.000 2.549 58 S HA 0.427 4.897 4.470 0.000 0.000 0.283 58 S C 0.921 175.551 174.600 0.050 0.000 1.320 58 S CA 0.801 59.043 58.200 0.071 0.000 1.058 58 S CB -0.100 63.136 63.200 0.059 0.000 0.882 58 S HN 0.895 nan 8.310 nan 0.000 0.498 59 G N 3.851 112.678 108.800 0.045 0.000 2.279 59 G HA2 -0.217 3.743 3.960 0.000 0.000 0.223 59 G HA3 -0.217 3.743 3.960 0.000 0.000 0.223 59 G C 0.235 175.158 174.900 0.039 0.000 1.015 59 G CA 0.001 45.123 45.100 0.036 0.000 0.621 59 G HN 0.842 nan 8.290 nan 0.000 0.506 60 I N 4.394 124.986 120.570 0.038 0.000 2.496 60 I HA 0.426 4.596 4.170 0.000 0.000 0.285 60 I C -1.346 174.838 176.117 0.112 0.000 1.080 60 I CA -2.083 59.236 61.300 0.031 0.000 1.404 60 I CB 1.156 39.139 38.000 -0.028 0.000 1.403 60 I HN 0.071 nan 8.210 nan 0.000 0.539 61 P HA 0.127 nan 4.420 nan 0.000 0.274 61 P C -0.103 177.351 177.300 0.258 0.000 1.231 61 P CA -0.426 62.794 63.100 0.201 0.000 0.790 61 P CB 1.250 33.075 31.700 0.208 0.000 0.951 62 A N 2.545 125.475 122.820 0.183 0.000 2.259 62 A HA -0.177 4.143 4.320 0.000 0.000 0.212 62 A C 2.069 179.811 177.584 0.263 0.000 1.178 62 A CA 1.168 53.311 52.037 0.176 0.000 0.734 62 A CB -1.142 17.919 19.000 0.102 0.000 0.774 62 A HN 0.789 nan 8.150 nan 0.000 0.481 63 R N -1.278 119.333 120.500 0.186 0.000 2.343 63 R HA -0.293 4.047 4.340 0.000 0.000 0.192 63 R C -0.488 175.665 176.300 -0.245 0.000 0.995 63 R CA 2.423 58.355 56.100 -0.279 0.000 0.377 63 R CB -1.100 28.753 30.300 -0.744 0.000 0.707 63 R HN 0.389 nan 8.270 nan 0.000 0.254 64 F N 0.950 120.931 119.950 0.051 0.000 2.443 64 F HA 0.455 4.982 4.527 0.000 0.000 0.335 64 F C -0.046 175.764 175.800 0.017 0.000 1.104 64 F CA -0.088 57.918 58.000 0.009 0.000 1.013 64 F CB 2.181 41.188 39.000 0.012 0.000 1.136 64 F HN 0.369 nan 8.300 nan 0.000 0.470 65 S N 0.666 116.439 115.700 0.121 0.000 2.556 65 S HA 0.911 5.381 4.470 0.000 0.000 0.271 65 S C -0.648 173.952 174.600 -0.000 0.000 1.135 65 S CA -1.032 57.205 58.200 0.061 0.000 0.858 65 S CB 1.733 64.953 63.200 0.033 0.000 1.114 65 S HN 0.917 nan 8.310 nan 0.000 0.468 66 G N 0.161 108.983 108.800 0.036 0.000 2.533 66 G HA2 0.810 4.770 3.960 0.000 0.000 0.304 66 G HA3 0.810 4.770 3.960 0.000 0.000 0.304 66 G C -0.727 174.251 174.900 0.130 0.000 1.263 66 G CA -0.460 44.686 45.100 0.076 0.000 0.964 66 G HN 1.560 nan 8.290 nan 0.000 0.479 67 S N -1.207 114.615 115.700 0.204 0.000 2.661 67 S HA 0.942 5.412 4.470 0.000 0.000 0.268 67 S C -0.338 174.423 174.600 0.268 0.000 1.162 67 S CA -0.011 58.298 58.200 0.182 0.000 0.817 67 S CB 1.589 64.837 63.200 0.081 0.000 1.141 67 S HN 2.567 nan 8.310 nan 0.000 0.477 68 G N -0.028 108.849 108.800 0.130 0.000 2.337 68 G HA2 0.514 4.474 3.960 0.000 0.000 0.310 68 G HA3 0.514 4.474 3.960 0.000 0.000 0.310 68 G C -1.028 173.696 174.900 -0.293 0.000 1.534 68 G CA -0.070 44.944 45.100 -0.144 0.000 0.982 68 G HN 2.023 nan 8.290 nan 0.000 0.672 69 S N -0.362 115.028 115.700 -0.517 0.000 2.540 69 S HA 0.890 5.360 4.470 0.000 0.000 0.275 69 S C 1.088 175.489 174.600 -0.332 0.000 1.123 69 S CA 0.501 58.524 58.200 -0.295 0.000 0.907 69 S CB 1.644 64.760 63.200 -0.141 0.000 1.081 69 S HN 2.871 nan 8.310 nan 0.000 0.476 70 G N 2.403 111.120 108.800 -0.138 0.000 4.230 70 G HA2 -0.427 3.534 3.960 0.000 0.000 0.340 70 G HA3 -0.427 3.534 3.960 0.000 0.000 0.340 70 G C 0.915 175.793 174.900 -0.037 0.000 1.315 70 G CA 1.985 47.050 45.100 -0.059 0.000 1.033 70 G HN 2.164 nan 8.290 nan 0.000 0.741 71 T N -2.673 111.808 114.554 -0.121 0.000 3.058 71 T HA 0.487 4.837 4.350 0.000 0.000 0.278 71 T C -0.231 174.411 174.700 -0.098 0.000 0.974 71 T CA 0.914 63.010 62.100 -0.007 0.000 0.893 71 T CB 0.903 69.788 68.868 0.027 0.000 1.138 71 T HN 0.390 nan 8.240 nan 0.000 0.529 72 D N 0.835 120.998 120.400 -0.395 0.000 2.502 72 D HA 0.667 5.307 4.640 0.000 0.000 0.249 72 D C -1.278 174.696 176.300 -0.543 0.000 1.092 72 D CA -0.351 53.494 54.000 -0.259 0.000 0.839 72 D CB 1.345 42.068 40.800 -0.128 0.000 1.264 72 D HN 0.211 nan 8.370 nan 0.000 0.511 73 F N 0.165 120.213 119.950 0.163 0.000 2.576 73 F HA 0.584 5.111 4.527 0.000 0.000 0.313 73 F C 0.411 176.440 175.800 0.382 0.000 1.078 73 F CA -0.620 57.533 58.000 0.254 0.000 0.921 73 F CB 2.447 41.606 39.000 0.265 0.000 1.232 73 F HN -0.060 nan 8.300 nan 0.000 0.459 74 T N 2.995 117.817 114.554 0.447 0.000 2.893 74 T HA 0.559 4.909 4.350 0.000 0.000 0.293 74 T C -1.660 172.967 174.700 -0.122 0.000 1.027 74 T CA -0.511 61.697 62.100 0.180 0.000 0.988 74 T CB 1.900 70.802 68.868 0.057 0.000 1.043 74 T HN 0.449 nan 8.240 nan 0.000 0.461 75 L N 3.253 124.096 121.223 -0.634 0.000 2.317 75 L HA 0.670 5.010 4.340 0.000 0.000 0.281 75 L C -0.394 176.223 176.870 -0.422 0.000 1.024 75 L CA -0.270 54.069 54.840 -0.835 0.000 0.810 75 L CB 1.204 42.357 42.059 -1.511 0.000 1.240 75 L HN 0.714 nan 8.230 nan 0.000 0.427 76 N N 4.464 123.006 118.700 -0.264 0.000 2.296 76 N HA 0.579 5.319 4.740 0.000 0.000 0.294 76 N C -1.527 173.863 175.510 -0.200 0.000 1.033 76 N CA -0.684 52.252 53.050 -0.191 0.000 0.839 76 N CB 1.351 39.770 38.487 -0.112 0.000 1.395 76 N HN 0.637 nan 8.380 nan 0.000 0.479 77 I N 4.494 124.900 120.570 -0.274 0.000 2.355 77 I HA 0.168 4.338 4.170 0.000 0.000 0.288 77 I C 1.375 177.319 176.117 -0.288 0.000 0.999 77 I CA -0.818 60.225 61.300 -0.428 0.000 1.163 77 I CB 1.266 38.951 38.000 -0.524 0.000 1.316 77 I HN 0.708 nan 8.210 nan 0.000 0.454 78 H N 6.020 124.947 119.070 -0.238 0.000 2.276 78 H HA 0.133 4.689 4.556 0.000 0.000 0.301 78 H C -1.944 173.299 175.328 -0.141 0.000 1.073 78 H CA 0.459 56.414 56.048 -0.156 0.000 1.311 78 H CB -1.374 28.317 29.762 -0.118 0.000 1.379 78 H HN 0.273 nan 8.280 nan 0.000 0.494 79 P HA 0.244 nan 4.420 nan 0.000 0.300 79 P C -0.584 176.552 177.300 -0.274 0.000 1.451 79 P CA -0.478 62.485 63.100 -0.229 0.000 1.070 79 P CB 3.031 34.647 31.700 -0.141 0.000 0.999 80 V N 4.283 124.083 119.914 -0.191 0.000 2.508 80 V HA 0.136 4.256 4.120 0.000 0.000 0.281 80 V C 0.924 176.957 176.094 -0.102 0.000 1.041 80 V CA 0.404 62.605 62.300 -0.164 0.000 1.016 80 V CB 0.525 32.280 31.823 -0.114 0.000 0.984 80 V HN 0.461 nan 8.190 nan 0.000 0.478 81 E N 3.184 123.337 120.200 -0.078 0.000 2.264 81 E HA 0.357 4.707 4.350 0.000 0.000 0.260 81 E C 0.847 177.451 176.600 0.007 0.000 0.961 81 E CA -0.761 55.621 56.400 -0.030 0.000 0.834 81 E CB 1.190 30.880 29.700 -0.018 0.000 1.230 81 E HN 0.566 nan 8.360 nan 0.000 0.412 82 E N 1.067 121.276 120.200 0.015 0.000 2.085 82 E HA -0.214 4.136 4.350 0.000 0.000 0.194 82 E C 1.470 178.098 176.600 0.046 0.000 0.994 82 E CA 1.200 57.616 56.400 0.026 0.000 0.801 82 E CB -0.009 29.704 29.700 0.021 0.000 0.743 82 E HN 0.579 nan 8.360 nan 0.000 0.453 83 E N 1.174 121.407 120.200 0.054 0.000 2.333 83 E HA -0.175 4.175 4.350 0.000 0.000 0.198 83 E C 0.543 177.207 176.600 0.106 0.000 1.007 83 E CA 0.901 57.343 56.400 0.070 0.000 0.845 83 E CB -0.183 29.558 29.700 0.068 0.000 0.766 83 E HN 0.134 nan 8.360 nan 0.000 0.507 84 D N 1.485 121.969 120.400 0.139 0.000 2.363 84 D HA 0.114 4.754 4.640 0.000 0.000 0.226 84 D C 0.393 176.837 176.300 0.240 0.000 1.020 84 D CA 0.457 54.602 54.000 0.242 0.000 0.892 84 D CB 0.125 41.078 40.800 0.255 0.000 0.900 84 D HN 0.264 nan 8.370 nan 0.000 0.531 85 A N 0.370 123.276 122.820 0.144 0.000 2.340 85 A HA 0.688 5.008 4.320 0.000 0.000 0.268 85 A C 0.539 178.181 177.584 0.095 0.000 1.100 85 A CA 0.426 52.545 52.037 0.138 0.000 0.803 85 A CB 0.811 19.864 19.000 0.088 0.000 1.043 85 A HN 0.264 nan 8.150 nan 0.000 0.488 86 A N -0.000 122.882 122.820 0.104 0.000 2.388 86 A HA 0.469 4.789 4.320 0.000 0.000 0.275 86 A C -0.126 177.487 177.584 0.047 0.000 1.011 86 A CA 0.201 52.259 52.037 0.034 0.000 0.532 86 A CB -0.830 18.152 19.000 -0.030 0.000 1.606 86 A HN 2.010 nan 8.150 nan 0.000 0.736 87 T N 0.039 114.584 114.554 -0.014 0.000 2.771 87 T HA 0.670 5.020 4.350 0.000 0.000 0.281 87 T C -1.268 173.367 174.700 -0.108 0.000 0.982 87 T CA -0.037 62.049 62.100 -0.025 0.000 0.978 87 T CB 0.002 68.824 68.868 -0.077 0.000 0.930 87 T HN 0.621 nan 8.240 nan 0.000 0.447 88 Y N 3.341 123.600 120.300 -0.069 0.000 2.376 88 Y HA 0.601 5.151 4.550 0.000 0.000 0.325 88 Y C -0.483 175.391 175.900 -0.043 0.000 1.199 88 Y CA -0.677 57.480 58.100 0.095 0.000 1.206 88 Y CB 1.225 39.784 38.460 0.165 0.000 1.229 88 Y HN 0.603 nan 8.280 nan 0.000 0.480 89 Y N 0.608 121.196 120.300 0.481 0.000 2.457 89 Y HA 0.481 5.031 4.550 0.000 0.000 0.343 89 Y C -0.190 175.954 175.900 0.407 0.000 0.994 89 Y CA -1.426 56.922 58.100 0.413 0.000 1.031 89 Y CB 1.430 40.108 38.460 0.363 0.000 1.246 89 Y HN 0.798 nan 8.280 nan 0.000 0.449 90 C N 1.517 120.971 119.300 0.257 0.000 2.335 90 C HA 0.883 5.343 4.460 0.000 0.000 0.363 90 C C -0.545 174.395 174.990 -0.084 0.000 1.198 90 C CA -0.519 58.279 59.018 -0.367 0.000 2.279 90 C CB 1.337 28.533 27.740 -0.906 0.000 2.334 90 C HN 0.932 nan 8.230 nan 0.000 0.559 91 Q N 0.921 120.556 119.800 -0.275 0.000 2.352 91 Q HA 0.434 4.774 4.340 0.000 0.000 0.270 91 Q C -1.560 174.266 176.000 -0.289 0.000 1.006 91 Q CA -0.170 55.447 55.803 -0.310 0.000 0.880 91 Q CB 1.993 30.372 28.738 -0.598 0.000 1.392 91 Q HN 0.983 nan 8.270 nan 0.000 0.401 92 Q N 0.716 120.384 119.800 -0.221 0.000 2.297 92 Q HA 0.640 4.980 4.340 0.000 0.000 0.268 92 Q C -0.720 175.271 176.000 -0.015 0.000 1.045 92 Q CA -0.664 55.056 55.803 -0.137 0.000 0.861 92 Q CB 2.095 30.766 28.738 -0.112 0.000 1.344 92 Q HN 0.478 nan 8.270 nan 0.000 0.452 93 S N 0.349 116.094 115.700 0.076 0.000 3.073 93 S HA 0.083 4.553 4.470 0.000 0.000 0.252 93 S C 0.154 174.791 174.600 0.061 0.000 0.953 93 S CA -0.233 58.076 58.200 0.182 0.000 1.105 93 S CB -0.209 63.014 63.200 0.039 0.000 1.070 93 S HN 0.793 nan 8.310 nan 0.000 0.574 94 N N 0.615 119.372 118.700 0.095 0.000 2.220 94 N HA 0.108 4.848 4.740 0.000 0.000 0.182 94 N C 0.845 176.265 175.510 -0.149 0.000 1.023 94 N CA 1.002 54.162 53.050 0.182 0.000 0.856 94 N CB 0.153 38.700 38.487 0.099 0.000 0.997 94 N HN 0.461 nan 8.380 nan 0.000 0.429 95 G N -0.354 108.315 108.800 -0.217 0.000 2.714 95 G HA2 0.393 4.353 3.960 0.000 0.000 0.292 95 G HA3 0.393 4.353 3.960 0.000 0.000 0.292 95 G C -1.762 172.871 174.900 -0.446 0.000 1.308 95 G CA -0.462 44.472 45.100 -0.278 0.000 0.964 95 G HN 0.103 nan 8.290 nan 0.000 0.484 96 D N 0.845 121.017 120.400 -0.380 0.000 2.185 96 D HA 0.522 5.162 4.640 0.000 0.000 0.247 96 D C -1.586 174.580 176.300 -0.224 0.000 1.027 96 D CA -0.522 53.230 54.000 -0.414 0.000 0.861 96 D CB 1.834 42.447 40.800 -0.311 0.000 1.202 96 D HN 0.151 nan 8.370 nan 0.000 0.453 97 P HA 0.255 nan 4.420 nan 0.000 0.278 97 P C -0.722 176.426 177.300 -0.253 0.000 1.266 97 P CA -0.401 62.580 63.100 -0.198 0.000 0.807 97 P CB 0.452 32.111 31.700 -0.068 0.000 1.094 98 Y N -0.411 119.831 120.300 -0.097 0.000 2.346 98 Y HA 0.365 4.915 4.550 0.000 0.000 0.330 98 Y C 1.110 176.934 175.900 -0.127 0.000 1.178 98 Y CA 0.652 58.666 58.100 -0.144 0.000 1.331 98 Y CB 0.713 39.066 38.460 -0.180 0.000 1.253 98 Y HN 0.192 nan 8.280 nan 0.000 0.529 99 T N 3.403 117.937 114.554 -0.034 0.000 2.903 99 T HA 0.540 4.890 4.350 0.000 0.000 0.299 99 T C -1.288 173.355 174.700 -0.095 0.000 1.093 99 T CA -0.819 61.275 62.100 -0.010 0.000 1.002 99 T CB 1.057 69.933 68.868 0.014 0.000 1.127 99 T HN 0.217 nan 8.240 nan 0.000 0.488 100 F N 0.590 120.556 119.950 0.027 0.000 2.523 100 F HA 0.685 5.212 4.527 0.000 0.000 0.329 100 F C 1.081 176.936 175.800 0.092 0.000 1.061 100 F CA -0.476 57.554 58.000 0.050 0.000 0.967 100 F CB 1.509 40.521 39.000 0.019 0.000 1.218 100 F HN 0.723 nan 8.300 nan 0.000 0.480 101 G N 0.009 109.019 108.800 0.350 0.000 2.504 101 G HA2 0.399 4.359 3.960 0.000 0.000 0.288 101 G HA3 0.399 4.359 3.960 0.000 0.000 0.288 101 G C 0.894 175.977 174.900 0.306 0.000 1.182 101 G CA -0.275 44.976 45.100 0.251 0.000 0.894 101 G HN 0.927 nan 8.290 nan 0.000 0.521 102 G N -1.007 107.911 108.800 0.197 0.000 2.509 102 G HA2 0.439 4.399 3.960 0.000 0.000 0.218 102 G HA3 0.439 4.399 3.960 0.000 0.000 0.218 102 G C 0.994 175.954 174.900 0.100 0.000 1.124 102 G CA 1.008 46.209 45.100 0.168 0.000 0.776 102 G HN 1.985 nan 8.290 nan 0.000 0.547 103 G N -2.240 106.556 108.800 -0.006 0.000 2.697 103 G HA2 0.223 4.183 3.960 0.000 0.000 0.686 103 G HA3 0.223 4.183 3.960 0.000 0.000 0.686 103 G C -0.659 174.180 174.900 -0.102 0.000 1.179 103 G CA -0.373 44.538 45.100 -0.314 0.000 0.765 103 G HN 0.625 nan 8.290 nan 0.000 0.649 104 T N 1.895 116.407 114.554 -0.071 0.000 2.906 104 T HA 0.471 4.821 4.350 0.000 0.000 0.302 104 T C 0.166 174.901 174.700 0.058 0.000 1.002 104 T CA -0.616 61.500 62.100 0.025 0.000 0.988 104 T CB 1.443 70.352 68.868 0.068 0.000 0.972 104 T HN 0.736 nan 8.240 nan 0.000 0.447 105 K N 3.842 124.265 120.400 0.039 0.000 2.312 105 K HA 0.381 4.701 4.320 0.000 0.000 0.287 105 K C -0.544 176.105 176.600 0.082 0.000 1.062 105 K CA -0.754 55.573 56.287 0.066 0.000 0.934 105 K CB 0.410 32.933 32.500 0.037 0.000 1.027 105 K HN 0.310 nan 8.250 nan 0.000 0.478 106 L N 5.844 127.151 121.223 0.141 0.000 2.264 106 L HA 0.345 4.685 4.340 0.000 0.000 0.289 106 L C -1.275 175.646 176.870 0.085 0.000 1.044 106 L CA -0.260 54.643 54.840 0.105 0.000 0.807 106 L CB 0.916 43.077 42.059 0.171 0.000 1.192 106 L HN 0.741 nan 8.230 nan 0.000 0.425 107 D N 2.205 122.632 120.400 0.046 0.000 2.362 107 D HA 0.322 4.962 4.640 0.000 0.000 0.247 107 D C -0.726 175.588 176.300 0.024 0.000 1.050 107 D CA -0.442 53.580 54.000 0.037 0.000 0.839 107 D CB 1.239 42.055 40.800 0.027 0.000 1.283 107 D HN 0.453 nan 8.370 nan 0.000 0.477 108 T N 1.683 116.251 114.554 0.024 0.000 2.761 108 T HA 0.171 4.521 4.350 0.000 0.000 0.296 108 T C 0.349 175.053 174.700 0.007 0.000 0.934 108 T CA -0.368 61.740 62.100 0.014 0.000 1.091 108 T CB 0.503 69.380 68.868 0.017 0.000 0.896 108 T HN 0.279 nan 8.240 nan 0.000 0.515 109 K N 3.264 123.664 120.400 0.001 0.000 2.339 109 K HA 0.311 4.631 4.320 0.000 0.000 0.286 109 K C 0.311 176.910 176.600 -0.001 0.000 1.050 109 K CA -0.420 55.866 56.287 -0.001 0.000 0.956 109 K CB 0.596 33.093 32.500 -0.005 0.000 0.990 109 K HN 0.521 nan 8.250 nan 0.000 0.475 110 R N 2.568 123.068 120.500 0.001 0.000 2.922 110 R HA 0.594 4.934 4.340 0.000 0.000 0.256 110 R C -0.937 175.363 176.300 0.000 0.000 1.138 110 R CA -0.698 55.403 56.100 0.001 0.000 0.995 110 R CB 1.343 31.645 30.300 0.003 0.000 1.226 110 R HN 0.682 nan 8.270 nan 0.000 0.481 111 A N 0.000 122.820 122.820 0.000 0.000 2.254 111 A HA 0.000 4.320 4.320 0.000 0.000 0.244 111 A CA 0.000 52.037 52.037 0.000 0.000 0.836 111 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 111 A HN 0.000 nan 8.150 nan 0.000 0.486