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 2o4x_1_B DATA FIRST_RESID 680 DATA SEQUENCE TQFEKLMENM RNDIASHPPX XXXYAPRRGE FCIAKFVDGE WYRARVEKVE DATA SEQUENCE SPAKIHVFYI DYGNREVLPS TRLGTLSPAF STRVLPAQAT E 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 680 T HA 0.000 nan 4.350 nan 0.000 0.228 680 T C 0.000 174.756 174.700 0.093 0.000 1.109 680 T CA 0.000 62.146 62.100 0.077 0.000 1.349 680 T CB 0.000 68.935 68.868 0.112 0.000 0.612 681 Q N 0.053 119.917 119.800 0.106 0.000 2.124 681 Q HA -0.020 4.320 4.340 0.000 0.000 0.202 681 Q C 1.583 177.698 176.000 0.192 0.000 0.977 681 Q CA 1.481 57.351 55.803 0.113 0.000 0.850 681 Q CB -0.185 28.602 28.738 0.081 0.000 0.901 681 Q HN 0.608 nan 8.270 nan 0.000 0.429 682 F N 1.985 121.939 119.950 0.007 0.000 2.113 682 F HA -0.139 4.388 4.527 0.000 0.000 0.297 682 F C 1.777 177.595 175.800 0.030 0.000 1.103 682 F CA 1.495 59.498 58.000 0.004 0.000 1.248 682 F CB -0.272 38.711 39.000 -0.028 0.000 0.999 682 F HN 0.041 nan 8.300 nan 0.000 0.475 683 E N 0.115 120.322 120.200 0.011 0.000 2.051 683 E HA -0.233 4.117 4.350 0.000 0.000 0.192 683 E C 2.176 178.751 176.600 -0.041 0.000 0.991 683 E CA 1.562 57.903 56.400 -0.099 0.000 0.799 683 E CB -0.152 29.523 29.700 -0.043 0.000 0.748 683 E HN 0.396 nan 8.360 nan 0.000 0.449 684 K N 0.468 120.882 120.400 0.024 0.000 2.009 684 K HA -0.184 4.136 4.320 0.000 0.000 0.210 684 K C 2.211 178.842 176.600 0.052 0.000 1.049 684 K CA 0.990 57.299 56.287 0.037 0.000 0.929 684 K CB -0.259 32.275 32.500 0.056 0.000 0.714 684 K HN 0.015 nan 8.250 nan 0.000 0.440 685 L N 1.004 122.287 121.223 0.100 0.000 2.012 685 L HA -0.194 4.146 4.340 0.000 0.000 0.210 685 L C 2.184 179.059 176.870 0.008 0.000 1.073 685 L CA 1.728 56.648 54.840 0.134 0.000 0.748 685 L CB -0.339 41.855 42.059 0.225 0.000 0.891 685 L HN 0.215 nan 8.230 nan 0.000 0.431 686 M N -0.825 118.752 119.600 -0.038 0.000 2.117 686 M HA -0.223 4.257 4.480 0.000 0.000 0.262 686 M C 2.232 178.437 176.300 -0.158 0.000 1.065 686 M CA 1.693 56.910 55.300 -0.139 0.000 1.114 686 M CB -1.244 31.219 32.600 -0.229 0.000 1.361 686 M HN 0.442 nan 8.290 nan 0.000 0.408 687 E N 0.286 120.422 120.200 -0.106 0.000 2.038 687 E HA -0.231 4.119 4.350 0.000 0.000 0.195 687 E C 1.765 178.318 176.600 -0.079 0.000 1.000 687 E CA 1.462 57.814 56.400 -0.081 0.000 0.803 687 E CB 0.074 29.749 29.700 -0.043 0.000 0.750 687 E HN 0.414 nan 8.360 nan 0.000 0.448 688 N N 0.481 119.155 118.700 -0.044 0.000 2.069 688 N HA -0.212 4.528 4.740 0.000 0.000 0.191 688 N C 1.848 177.237 175.510 -0.201 0.000 1.031 688 N CA 1.559 54.615 53.050 0.009 0.000 0.852 688 N CB -0.413 38.194 38.487 0.199 0.000 1.018 688 N HN 0.307 nan 8.380 nan 0.000 0.423 689 M N 0.721 119.943 119.600 -0.629 0.000 2.086 689 M HA -0.112 4.368 4.480 0.000 0.000 0.261 689 M C 1.762 177.756 176.300 -0.509 0.000 1.067 689 M CA 1.373 55.956 55.300 -1.195 0.000 1.116 689 M CB 0.104 32.042 32.600 -1.104 0.000 1.348 689 M HN -0.002 nan 8.290 nan 0.000 0.407 690 R N 0.677 121.000 120.500 -0.295 0.000 2.083 690 R HA -0.115 4.225 4.340 0.000 0.000 0.237 690 R C 1.700 177.942 176.300 -0.095 0.000 1.137 690 R CA 1.527 57.537 56.100 -0.151 0.000 0.951 690 R CB -1.882 28.351 30.300 -0.111 0.000 0.851 690 R HN 0.484 nan 8.270 nan 0.000 0.434 691 N N 1.273 119.927 118.700 -0.077 0.000 2.061 691 N HA -0.195 4.545 4.740 0.000 0.000 0.193 691 N C 1.488 177.009 175.510 0.019 0.000 1.030 691 N CA 1.798 54.837 53.050 -0.018 0.000 0.856 691 N CB -0.629 37.863 38.487 0.009 0.000 1.023 691 N HN 0.326 nan 8.380 nan 0.000 0.424 692 D N 0.047 120.466 120.400 0.030 0.000 2.117 692 D HA 0.011 4.651 4.640 0.000 0.000 0.198 692 D C 1.961 178.331 176.300 0.116 0.000 0.982 692 D CA 0.671 54.761 54.000 0.150 0.000 0.828 692 D CB -0.028 40.913 40.800 0.234 0.000 0.967 692 D HN 0.234 nan 8.370 nan 0.000 0.464 693 I N 0.255 120.793 120.570 -0.053 0.000 2.315 693 I HA -0.165 4.005 4.170 0.000 0.000 0.248 693 I C 2.290 178.366 176.117 -0.068 0.000 1.117 693 I CA 0.942 62.156 61.300 -0.143 0.000 1.404 693 I CB -0.201 37.575 38.000 -0.372 0.000 1.071 693 I HN 0.056 nan 8.210 nan 0.000 0.419 694 A N -0.619 122.185 122.820 -0.028 0.000 2.119 694 A HA -0.126 4.194 4.320 0.000 0.000 0.217 694 A C 2.373 179.933 177.584 -0.039 0.000 1.153 694 A CA 1.634 53.666 52.037 -0.009 0.000 0.692 694 A CB -0.353 18.649 19.000 0.003 0.000 0.799 694 A HN 0.393 nan 8.150 nan 0.000 0.458 695 S N -1.092 114.578 115.700 -0.049 0.000 2.503 695 S HA 0.062 4.532 4.470 0.000 0.000 0.215 695 S C 0.453 174.762 174.600 -0.484 0.000 1.003 695 S CA -0.105 57.973 58.200 -0.203 0.000 0.910 695 S CB -0.112 63.005 63.200 -0.139 0.000 0.790 695 S HN 0.648 nan 8.310 nan 0.000 0.514 696 H N 2.046 121.098 119.070 -0.030 0.000 2.514 696 H HA 0.310 4.866 4.556 0.000 0.000 0.226 696 H C -2.957 172.328 175.328 -0.072 0.000 1.421 696 H CA -1.446 54.581 56.048 -0.035 0.000 1.394 696 H CB 0.627 30.375 29.762 -0.023 0.000 1.701 696 H HN 0.375 nan 8.280 nan 0.000 0.515 697 P HA 0.045 nan 4.420 nan 0.000 0.268 697 P C -1.772 175.508 177.300 -0.034 0.000 1.204 697 P CA -0.721 62.358 63.100 -0.035 0.000 0.768 697 P CB 0.704 32.413 31.700 0.016 0.000 0.842 704 A N 7.438 129.860 122.820 -0.664 0.000 2.316 704 A HA 0.719 5.039 4.320 0.000 0.000 0.324 704 A C -3.005 174.215 177.584 -0.606 0.000 1.375 704 A CA -1.851 49.919 52.037 -0.444 0.000 0.882 704 A CB 0.208 19.063 19.000 -0.241 0.000 1.152 704 A HN 0.361 nan 8.150 nan 0.000 0.512 705 P HA 0.310 nan 4.420 nan 0.000 0.271 705 P C -0.502 176.767 177.300 -0.053 0.000 1.226 705 P CA 0.292 63.360 63.100 -0.053 0.000 0.765 705 P CB 0.492 32.279 31.700 0.145 0.000 0.835 706 R N 2.513 122.993 120.500 -0.032 0.000 2.725 706 R HA 0.418 4.759 4.340 0.000 0.000 0.277 706 R C -0.112 176.178 176.300 -0.016 0.000 0.987 706 R CA -1.110 54.971 56.100 -0.031 0.000 0.901 706 R CB 2.107 32.374 30.300 -0.054 0.000 1.207 706 R HN 0.372 nan 8.270 nan 0.000 0.463 707 R N 0.480 120.965 120.500 -0.026 0.000 2.494 707 R HA 0.004 4.344 4.340 0.000 0.000 0.291 707 R C 0.975 177.236 176.300 -0.064 0.000 0.953 707 R CA 1.847 57.923 56.100 -0.040 0.000 1.098 707 R CB 0.087 30.360 30.300 -0.045 0.000 0.911 707 R HN 1.025 nan 8.270 nan 0.000 0.407 708 G N 1.859 110.600 108.800 -0.099 0.000 2.241 708 G HA2 -0.341 3.619 3.960 0.000 0.000 0.244 708 G HA3 -0.341 3.619 3.960 0.000 0.000 0.244 708 G C 0.129 174.869 174.900 -0.267 0.000 0.998 708 G CA 0.205 45.202 45.100 -0.173 0.000 0.621 708 G HN 0.634 nan 8.290 nan 0.000 0.519 709 E N 0.297 120.412 120.200 -0.141 0.000 2.360 709 E HA 0.471 4.821 4.350 0.000 0.000 0.269 709 E C -0.177 176.368 176.600 -0.091 0.000 1.022 709 E CA -0.760 55.598 56.400 -0.070 0.000 0.887 709 E CB 0.138 29.875 29.700 0.061 0.000 0.990 709 E HN 0.143 nan 8.360 nan 0.000 0.426 710 F N 3.313 123.350 119.950 0.146 0.000 2.410 710 F HA 0.243 4.770 4.527 0.000 0.000 0.334 710 F C 0.685 176.579 175.800 0.157 0.000 1.134 710 F CA -0.263 57.819 58.000 0.136 0.000 1.227 710 F CB 0.698 39.763 39.000 0.109 0.000 1.194 710 F HN 0.582 nan 8.300 nan 0.000 0.571 711 C N 1.375 120.846 119.300 0.286 0.000 3.314 711 C HA 0.821 5.281 4.460 0.000 0.000 0.344 711 C C -0.682 174.349 174.990 0.067 0.000 1.461 711 C CA -1.630 57.404 59.018 0.028 0.000 1.249 711 C CB 0.806 28.403 27.740 -0.238 0.000 1.632 711 C HN 0.866 nan 8.230 nan 0.000 0.452 712 I N 0.322 120.885 120.570 -0.012 0.000 2.525 712 I HA 0.858 5.029 4.170 0.000 0.000 0.301 712 I C -0.068 176.257 176.117 0.346 0.000 0.992 712 I CA -0.649 60.758 61.300 0.177 0.000 1.162 712 I CB 1.607 39.655 38.000 0.080 0.000 1.332 712 I HN 1.131 nan 8.210 nan 0.000 0.458 713 A N 4.634 127.760 122.820 0.509 0.000 2.374 713 A HA 0.516 4.836 4.320 0.000 0.000 0.305 713 A C -0.747 177.055 177.584 0.363 0.000 1.053 713 A CA -0.816 51.461 52.037 0.400 0.000 0.726 713 A CB 1.446 20.526 19.000 0.134 0.000 1.229 713 A HN 0.797 nan 8.150 nan 0.000 0.431 714 K N 2.896 123.180 120.400 -0.193 0.000 2.267 714 K HA 0.355 4.675 4.320 0.000 0.000 0.282 714 K C -0.766 175.802 176.600 -0.054 0.000 1.078 714 K CA -0.313 55.623 56.287 -0.585 0.000 0.903 714 K CB 0.263 31.960 32.500 -1.339 0.000 1.111 714 K HN 0.597 nan 8.250 nan 0.000 0.475 715 F N 3.731 123.675 119.950 -0.010 0.000 2.373 715 F HA 0.015 4.542 4.527 0.000 0.000 0.302 715 F C 1.381 177.123 175.800 -0.098 0.000 1.247 715 F CA -0.215 57.767 58.000 -0.029 0.000 1.169 715 F CB 0.666 39.549 39.000 -0.195 0.000 1.309 715 F HN 0.335 nan 8.300 nan 0.000 0.537 716 V N -0.100 119.065 119.914 -1.249 0.000 3.141 716 V HA -0.091 4.029 4.120 0.000 0.000 0.265 716 V C 1.321 177.119 176.094 -0.493 0.000 1.126 716 V CA 1.537 63.365 62.300 -0.788 0.000 1.141 716 V CB -1.295 30.048 31.823 -0.801 0.000 0.743 716 V HN 0.803 nan 8.190 nan 0.000 0.492 717 D N 0.943 121.115 120.400 -0.379 0.000 2.363 717 D HA 0.153 4.793 4.640 0.000 0.000 0.226 717 D C 1.702 177.948 176.300 -0.090 0.000 1.020 717 D CA 0.700 54.634 54.000 -0.109 0.000 0.892 717 D CB -0.248 40.603 40.800 0.086 0.000 0.900 717 D HN 0.871 nan 8.370 nan 0.000 0.531 718 G N -0.397 108.316 108.800 -0.145 0.000 2.162 718 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 718 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 718 G C -0.017 174.761 174.900 -0.205 0.000 0.976 718 G CA 0.217 45.212 45.100 -0.176 0.000 0.655 718 G HN 0.405 nan 8.290 nan 0.000 0.533 719 E N -1.136 118.986 120.200 -0.131 0.000 2.222 719 E HA 0.579 4.929 4.350 0.000 0.000 0.267 719 E C -0.445 176.009 176.600 -0.244 0.000 0.963 719 E CA -0.861 55.427 56.400 -0.187 0.000 0.837 719 E CB 0.926 30.506 29.700 -0.200 0.000 1.183 719 E HN 0.303 nan 8.360 nan 0.000 0.403 720 W N 0.984 122.151 121.300 -0.222 0.000 2.417 720 W HA 0.357 5.017 4.660 0.000 0.000 0.317 720 W C -0.413 175.940 176.519 -0.276 0.000 1.121 720 W CA -0.267 57.015 57.345 -0.104 0.000 1.208 720 W CB 0.723 30.131 29.460 -0.088 0.000 1.253 720 W HN 0.389 nan 8.180 nan 0.000 0.533 721 Y N 0.638 121.191 120.300 0.422 0.000 2.605 721 Y HA 0.489 5.040 4.550 0.000 0.000 0.343 721 Y C 0.343 176.464 175.900 0.369 0.000 1.036 721 Y CA -1.729 56.595 58.100 0.373 0.000 1.065 721 Y CB 1.454 40.153 38.460 0.397 0.000 1.288 721 Y HN 0.118 nan 8.280 nan 0.000 0.481 722 R N 1.355 122.148 120.500 0.488 0.000 2.491 722 R HA 0.689 5.029 4.340 0.000 0.000 0.283 722 R C -0.690 175.794 176.300 0.306 0.000 1.072 722 R CA -0.185 56.115 56.100 0.333 0.000 1.048 722 R CB 0.551 31.005 30.300 0.257 0.000 0.983 722 R HN 0.721 nan 8.270 nan 0.000 0.450 723 A N 2.691 125.646 122.820 0.224 0.000 2.569 723 A HA 0.623 4.943 4.320 0.000 0.000 0.290 723 A C -1.180 176.526 177.584 0.205 0.000 1.136 723 A CA -0.842 51.246 52.037 0.085 0.000 0.710 723 A CB 1.879 20.776 19.000 -0.172 0.000 1.303 723 A HN 0.730 nan 8.150 nan 0.000 0.413 724 R N 0.728 121.313 120.500 0.142 0.000 2.561 724 R HA 0.593 4.933 4.340 0.000 0.000 0.297 724 R C -1.591 174.730 176.300 0.034 0.000 0.969 724 R CA -0.482 55.642 56.100 0.039 0.000 0.879 724 R CB 1.676 31.941 30.300 -0.058 0.000 1.178 724 R HN 0.533 nan 8.270 nan 0.000 0.445 725 V N 4.942 124.868 119.914 0.021 0.000 2.485 725 V HA 0.009 4.129 4.120 0.000 0.000 0.287 725 V C 0.876 176.979 176.094 0.014 0.000 1.022 725 V CA 0.636 62.967 62.300 0.051 0.000 1.067 725 V CB 1.120 32.996 31.823 0.089 0.000 0.967 725 V HN 0.950 nan 8.190 nan 0.000 0.479 726 E N 3.140 123.367 120.200 0.046 0.000 2.290 726 E HA 0.173 4.524 4.350 0.000 0.000 0.197 726 E C 0.602 177.193 176.600 -0.015 0.000 0.948 726 E CA 0.171 56.579 56.400 0.012 0.000 0.895 726 E CB 0.738 30.465 29.700 0.045 0.000 0.865 726 E HN 0.595 nan 8.360 nan 0.000 0.486 727 K N 0.746 121.147 120.400 0.000 0.000 2.565 727 K HA 0.258 4.578 4.320 0.000 0.000 0.251 727 K C -1.721 174.851 176.600 -0.046 0.000 0.956 727 K CA -0.327 55.897 56.287 -0.104 0.000 0.809 727 K CB 2.227 34.538 32.500 -0.316 0.000 1.267 727 K HN -0.196 nan 8.250 nan 0.000 0.438 728 V N 4.733 124.622 119.914 -0.041 0.000 2.259 728 V HA 0.121 4.241 4.120 0.000 0.000 0.267 728 V C 1.053 177.141 176.094 -0.010 0.000 1.051 728 V CA -0.329 61.980 62.300 0.014 0.000 0.830 728 V CB 0.791 32.625 31.823 0.018 0.000 1.080 728 V HN 0.957 nan 8.190 nan 0.000 0.467 729 E N 3.918 124.127 120.200 0.015 0.000 2.112 729 E HA 0.002 4.352 4.350 0.000 0.000 0.190 729 E C 0.746 177.373 176.600 0.046 0.000 0.979 729 E CA 1.107 57.518 56.400 0.018 0.000 0.814 729 E CB 0.437 30.193 29.700 0.093 0.000 0.762 729 E HN 0.797 nan 8.360 nan 0.000 0.460 730 S N -2.362 113.380 115.700 0.069 0.000 2.633 730 S HA 0.175 4.646 4.470 0.000 0.000 0.271 730 S C -2.600 172.040 174.600 0.065 0.000 1.112 730 S CA -0.919 57.315 58.200 0.055 0.000 0.828 730 S CB 1.042 64.273 63.200 0.051 0.000 1.086 730 S HN -0.179 nan 8.310 nan 0.000 0.461 731 P HA -0.021 nan 4.420 nan 0.000 0.216 731 P C 1.425 178.764 177.300 0.065 0.000 1.150 731 P CA 2.388 65.523 63.100 0.058 0.000 0.843 731 P CB -0.184 31.544 31.700 0.046 0.000 0.787 732 A N -1.316 121.537 122.820 0.056 0.000 2.169 732 A HA -0.010 4.310 4.320 0.000 0.000 0.212 732 A C 1.104 178.720 177.584 0.054 0.000 1.153 732 A CA 0.866 52.932 52.037 0.049 0.000 0.756 732 A CB -0.416 18.606 19.000 0.037 0.000 0.813 732 A HN 0.145 nan 8.150 nan 0.000 0.471 733 K N 1.242 121.688 120.400 0.077 0.000 2.877 733 K HA 0.333 4.653 4.320 0.000 0.000 0.176 733 K C -1.164 175.546 176.600 0.182 0.000 1.075 733 K CA -0.369 55.977 56.287 0.098 0.000 0.939 733 K CB 0.829 33.403 32.500 0.123 0.000 1.237 733 K HN 0.171 nan 8.250 nan 0.000 0.607 734 I N 2.237 122.894 120.570 0.144 0.000 2.352 734 I HA 0.103 4.273 4.170 0.000 0.000 0.290 734 I C 0.199 176.431 176.117 0.192 0.000 1.036 734 I CA -0.516 60.896 61.300 0.187 0.000 1.336 734 I CB 0.155 38.242 38.000 0.144 0.000 1.407 734 I HN 0.315 nan 8.210 nan 0.000 0.497 735 H N 5.054 124.150 119.070 0.044 0.000 2.846 735 H HA 0.403 4.959 4.556 0.000 0.000 0.278 735 H C 0.097 175.449 175.328 0.039 0.000 1.117 735 H CA -0.431 55.644 56.048 0.045 0.000 1.406 735 H CB 0.763 30.550 29.762 0.042 0.000 1.445 735 H HN 0.440 nan 8.280 nan 0.000 0.469 736 V N 1.100 121.070 119.914 0.093 0.000 2.881 736 V HA 0.565 4.685 4.120 0.000 0.000 0.316 736 V C -0.535 175.583 176.094 0.041 0.000 1.070 736 V CA -1.158 61.150 62.300 0.014 0.000 0.976 736 V CB 2.007 33.740 31.823 -0.150 0.000 1.038 736 V HN 0.485 nan 8.190 nan 0.000 0.446 737 F N 3.075 122.953 119.950 -0.119 0.000 2.467 737 F HA 0.684 5.211 4.527 0.000 0.000 0.336 737 F C -0.933 174.805 175.800 -0.102 0.000 1.123 737 F CA -1.237 56.729 58.000 -0.057 0.000 0.964 737 F CB 1.461 40.464 39.000 0.006 0.000 1.136 737 F HN 0.575 nan 8.300 nan 0.000 0.447 738 Y N 7.616 127.560 120.300 -0.593 0.000 2.539 738 Y HA 0.177 4.727 4.550 0.000 0.000 0.352 738 Y C 1.595 177.057 175.900 -0.730 0.000 1.004 738 Y CA -0.169 57.669 58.100 -0.436 0.000 1.278 738 Y CB 0.513 38.771 38.460 -0.336 0.000 1.136 738 Y HN 0.661 nan 8.280 nan 0.000 0.528 739 I N -1.753 118.701 120.570 -0.194 0.000 2.830 739 I HA -0.112 4.058 4.170 0.000 0.000 0.263 739 I C 0.722 176.764 176.117 -0.124 0.000 1.230 739 I CA 1.291 62.559 61.300 -0.053 0.000 1.480 739 I CB 0.122 38.275 38.000 0.255 0.000 1.095 739 I HN 0.395 nan 8.210 nan 0.000 0.455 740 D N -0.064 120.222 120.400 -0.190 0.000 2.367 740 D HA 0.028 4.668 4.640 0.000 0.000 0.207 740 D C 1.172 177.053 176.300 -0.700 0.000 1.034 740 D CA 0.921 54.587 54.000 -0.556 0.000 0.861 740 D CB 0.327 40.700 40.800 -0.712 0.000 0.943 740 D HN 0.505 nan 8.370 nan 0.000 0.515 741 Y N -0.652 119.583 120.300 -0.108 0.000 2.452 741 Y HA 0.299 4.849 4.550 0.000 0.000 0.262 741 Y C 1.909 177.711 175.900 -0.164 0.000 1.089 741 Y CA 0.286 58.313 58.100 -0.122 0.000 1.262 741 Y CB 1.053 39.375 38.460 -0.230 0.000 1.236 741 Y HN 0.008 nan 8.280 nan 0.000 0.512 742 G N 0.315 109.000 108.800 -0.192 0.000 2.195 742 G HA2 -0.260 3.700 3.960 0.000 0.000 0.246 742 G HA3 -0.260 3.700 3.960 0.000 0.000 0.246 742 G C 0.071 174.978 174.900 0.011 0.000 0.984 742 G CA -0.084 44.983 45.100 -0.054 0.000 0.633 742 G HN 0.305 nan 8.290 nan 0.000 0.525 743 N N 0.526 119.174 118.700 -0.087 0.000 2.513 743 N HA 0.481 5.221 4.740 0.000 0.000 0.274 743 N C 0.216 175.812 175.510 0.143 0.000 1.189 743 N CA 0.087 53.142 53.050 0.008 0.000 0.975 743 N CB 0.714 39.109 38.487 -0.154 0.000 1.157 743 N HN 0.353 nan 8.380 nan 0.000 0.465 744 R N 0.622 121.244 120.500 0.203 0.000 2.711 744 R HA 0.398 4.738 4.340 0.000 0.000 0.284 744 R C -0.594 175.829 176.300 0.205 0.000 0.968 744 R CA -0.645 55.594 56.100 0.231 0.000 0.924 744 R CB 1.977 32.420 30.300 0.238 0.000 1.162 744 R HN 0.627 nan 8.270 nan 0.000 0.465 745 E N 1.580 121.880 120.200 0.168 0.000 2.352 745 E HA 0.234 4.584 4.350 0.000 0.000 0.280 745 E C -1.598 175.003 176.600 0.001 0.000 0.930 745 E CA -0.678 55.805 56.400 0.139 0.000 0.765 745 E CB 2.170 32.072 29.700 0.335 0.000 1.219 745 E HN 0.235 nan 8.360 nan 0.000 0.434 746 V N 4.712 124.565 119.914 -0.101 0.000 2.383 746 V HA 0.448 4.568 4.120 0.000 0.000 0.275 746 V C -0.489 175.568 176.094 -0.062 0.000 1.036 746 V CA -0.427 61.749 62.300 -0.206 0.000 0.889 746 V CB 0.331 31.924 31.823 -0.383 0.000 0.985 746 V HN 0.463 nan 8.190 nan 0.000 0.459 747 L N 4.317 125.533 121.223 -0.013 0.000 2.479 747 L HA 0.829 5.169 4.340 0.000 0.000 0.255 747 L C -2.921 173.973 176.870 0.040 0.000 1.026 747 L CA -2.564 52.287 54.840 0.017 0.000 0.842 747 L CB 1.212 43.294 42.059 0.039 0.000 1.444 747 L HN 0.261 nan 8.230 nan 0.000 0.409 748 P HA 0.138 nan 4.420 nan 0.000 0.272 748 P C 0.321 177.674 177.300 0.089 0.000 1.223 748 P CA -0.058 63.077 63.100 0.058 0.000 0.784 748 P CB 0.814 32.540 31.700 0.043 0.000 0.923 749 S N -0.358 115.409 115.700 0.110 0.000 2.561 749 S HA -0.096 4.374 4.470 0.000 0.000 0.225 749 S C 1.498 176.200 174.600 0.171 0.000 0.977 749 S CA 1.171 59.468 58.200 0.161 0.000 0.926 749 S CB -1.601 61.697 63.200 0.164 0.000 0.769 749 S HN 0.617 nan 8.310 nan 0.000 0.533 750 T N 0.172 114.803 114.554 0.128 0.000 3.007 750 T HA 0.072 4.422 4.350 0.000 0.000 0.270 750 T C 1.420 176.211 174.700 0.152 0.000 1.107 750 T CA 0.391 62.569 62.100 0.130 0.000 1.118 750 T CB -0.395 68.526 68.868 0.089 0.000 0.889 750 T HN 0.448 nan 8.240 nan 0.000 0.506 751 R N 0.543 121.118 120.500 0.125 0.000 2.515 751 R HA 0.466 4.806 4.340 0.000 0.000 0.294 751 R C -0.306 176.117 176.300 0.205 0.000 1.021 751 R CA -0.154 55.999 56.100 0.090 0.000 1.081 751 R CB 0.063 30.348 30.300 -0.025 0.000 1.263 751 R HN 0.390 nan 8.270 nan 0.000 0.557 752 L N -0.949 120.432 121.223 0.263 0.000 2.319 752 L HA 0.746 5.086 4.340 0.000 0.000 0.267 752 L C 0.379 177.287 176.870 0.063 0.000 1.011 752 L CA -1.028 53.917 54.840 0.175 0.000 0.818 752 L CB 2.090 44.182 42.059 0.055 0.000 1.316 752 L HN 0.049 nan 8.230 nan 0.000 0.432 753 G N -0.542 108.089 108.800 -0.282 0.000 2.682 753 G HA2 0.475 4.435 3.960 0.000 0.000 0.290 753 G HA3 0.475 4.435 3.960 0.000 0.000 0.290 753 G C -1.324 173.275 174.900 -0.501 0.000 1.425 753 G CA -0.436 44.461 45.100 -0.338 0.000 0.807 753 G HN 0.340 nan 8.290 nan 0.000 0.482 754 T N 0.676 115.138 114.554 -0.154 0.000 2.901 754 T HA 0.282 4.632 4.350 0.000 0.000 0.301 754 T C 0.093 174.783 174.700 -0.016 0.000 1.012 754 T CA 0.110 62.223 62.100 0.021 0.000 1.135 754 T CB 1.091 70.036 68.868 0.128 0.000 0.936 754 T HN 0.437 nan 8.240 nan 0.000 0.539 755 L N 4.205 125.467 121.223 0.065 0.000 2.283 755 L HA 0.320 4.660 4.340 0.000 0.000 0.287 755 L C 0.373 177.306 176.870 0.105 0.000 1.073 755 L CA 0.186 55.085 54.840 0.099 0.000 0.822 755 L CB 0.103 42.245 42.059 0.138 0.000 1.186 755 L HN 0.550 nan 8.230 nan 0.000 0.436 756 S N 7.391 123.173 115.700 0.137 0.000 2.558 756 S HA 0.098 4.568 4.470 0.000 0.000 0.288 756 S C -1.355 173.206 174.600 -0.065 0.000 1.318 756 S CA -0.562 57.663 58.200 0.042 0.000 1.056 756 S CB 0.512 63.742 63.200 0.050 0.000 0.853 756 S HN 0.626 nan 8.310 nan 0.000 0.505 757 P HA -0.167 nan 4.420 nan 0.000 0.218 757 P C 0.985 178.119 177.300 -0.277 0.000 1.146 757 P CA 1.274 64.284 63.100 -0.151 0.000 0.813 757 P CB -0.065 31.561 31.700 -0.123 0.000 0.778 758 A N -1.393 121.112 122.820 -0.525 0.000 2.121 758 A HA -0.066 4.254 4.320 0.000 0.000 0.218 758 A C 1.045 178.095 177.584 -0.890 0.000 1.154 758 A CA 0.960 52.506 52.037 -0.817 0.000 0.679 758 A CB -1.178 17.111 19.000 -1.186 0.000 0.795 758 A HN 0.188 nan 8.150 nan 0.000 0.458 759 F N -0.132 119.793 119.950 -0.041 0.000 2.814 759 F HA 0.228 4.755 4.527 0.000 0.000 0.326 759 F C 1.130 176.889 175.800 -0.068 0.000 1.159 759 F CA -0.510 57.470 58.000 -0.033 0.000 1.234 759 F CB -0.516 38.477 39.000 -0.012 0.000 1.016 759 F HN 0.122 nan 8.300 nan 0.000 0.510 760 S N -0.634 115.045 115.700 -0.035 0.000 2.626 760 S HA 0.121 4.591 4.470 0.000 0.000 0.257 760 S C 1.620 176.120 174.600 -0.168 0.000 1.288 760 S CA 0.237 58.356 58.200 -0.134 0.000 0.980 760 S CB 0.850 63.965 63.200 -0.142 0.000 0.975 760 S HN 0.349 nan 8.310 nan 0.000 0.577 761 T N -1.910 112.457 114.554 -0.311 0.000 3.035 761 T HA -0.051 4.299 4.350 0.000 0.000 0.268 761 T C 1.712 176.335 174.700 -0.129 0.000 1.109 761 T CA 0.875 62.832 62.100 -0.238 0.000 1.119 761 T CB -0.428 68.250 68.868 -0.316 0.000 0.900 761 T HN 0.692 nan 8.240 nan 0.000 0.503 762 R N 0.707 121.139 120.500 -0.114 0.000 2.092 762 R HA -0.018 4.322 4.340 0.000 0.000 0.231 762 R C 2.128 178.393 176.300 -0.057 0.000 1.119 762 R CA 1.221 57.279 56.100 -0.070 0.000 0.970 762 R CB -0.491 29.773 30.300 -0.060 0.000 0.864 762 R HN 0.366 nan 8.270 nan 0.000 0.440 763 V N 0.646 120.523 119.914 -0.062 0.000 2.358 763 V HA -0.074 4.046 4.120 0.000 0.000 0.246 763 V C 0.780 176.863 176.094 -0.018 0.000 1.047 763 V CA 1.254 63.530 62.300 -0.039 0.000 1.035 763 V CB -0.232 31.568 31.823 -0.038 0.000 0.658 763 V HN 0.299 nan 8.190 nan 0.000 0.452 764 L N 0.068 121.275 121.223 -0.025 0.000 2.562 764 L HA 0.558 4.898 4.340 0.000 0.000 0.266 764 L C -2.974 173.855 176.870 -0.069 0.000 0.949 764 L CA -1.597 53.226 54.840 -0.029 0.000 0.879 764 L CB 2.030 44.093 42.059 0.006 0.000 1.278 764 L HN -0.104 nan 8.230 nan 0.000 0.404 765 P HA 0.221 nan 4.420 nan 0.000 0.270 765 P C -0.828 176.409 177.300 -0.106 0.000 1.223 765 P CA -0.180 62.874 63.100 -0.076 0.000 0.785 765 P CB 0.517 32.185 31.700 -0.053 0.000 0.923 766 A N 2.513 125.296 122.820 -0.061 0.000 2.580 766 A HA -0.076 4.244 4.320 0.000 0.000 0.244 766 A C 1.140 178.642 177.584 -0.137 0.000 1.045 766 A CA 0.376 52.381 52.037 -0.054 0.000 0.761 766 A CB -0.302 18.761 19.000 0.105 0.000 0.962 766 A HN 0.480 nan 8.150 nan 0.000 0.512 767 Q N 0.434 120.046 119.800 -0.314 0.000 2.425 767 Q HA 0.196 4.536 4.340 0.000 0.000 0.204 767 Q C 0.552 176.415 176.000 -0.228 0.000 0.933 767 Q CA 1.061 56.636 55.803 -0.379 0.000 0.939 767 Q CB 0.035 28.297 28.738 -0.792 0.000 1.044 767 Q HN 0.838 nan 8.270 nan 0.000 0.513 768 A N 0.274 123.025 122.820 -0.115 0.000 2.380 768 A HA 0.598 4.918 4.320 0.000 0.000 0.315 768 A C -0.440 177.255 177.584 0.185 0.000 1.101 768 A CA -0.542 51.514 52.037 0.033 0.000 0.771 768 A CB 1.127 20.147 19.000 0.034 0.000 1.287 768 A HN 0.011 nan 8.150 nan 0.000 0.436 769 T N 1.914 116.568 114.554 0.167 0.000 2.761 769 T HA 0.288 4.639 4.350 0.000 0.000 0.296 769 T C 0.336 175.083 174.700 0.079 0.000 0.934 769 T CA 0.135 62.301 62.100 0.111 0.000 1.091 769 T CB 0.511 69.407 68.868 0.047 0.000 0.896 769 T HN 0.716 nan 8.240 nan 0.000 0.515 770 E N 0.000 120.114 120.200 -0.143 0.000 2.725 770 E HA 0.000 4.350 4.350 0.000 0.000 0.291 770 E CA 0.000 55.977 56.400 -0.704 0.000 0.976 770 E CB 0.000 29.277 29.700 -0.706 0.000 0.812 770 E HN 0.000 nan 8.360 nan 0.000 0.440