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 3nar_1_A DATA FIRST_RESID 662 DATA SEQUENCE GKICKKTPEQ LHMLKSAFVR TQWPSPEEYD KLAKESGLAR TDIVSWFGDT DATA SEQUENCE RYAWKNGNLK WYYYYQSANS 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 662 G HA2 0.000 nan 3.960 nan 0.000 0.000 662 G HA3 0.000 3.931 3.960 -0.049 0.000 0.000 662 G C 0.000 174.897 174.900 -0.005 0.000 0.000 662 G CA 0.000 45.097 45.100 -0.005 0.000 0.000 663 K N 0.702 121.099 120.400 -0.005 0.000 2.435 663 K HA 0.643 4.934 4.320 -0.049 0.000 0.251 663 K C 0.970 177.569 176.600 -0.002 0.000 0.954 663 K CA -0.915 55.370 56.287 -0.005 0.000 0.820 663 K CB 2.629 35.124 32.500 -0.008 0.000 1.292 663 K HN 0.091 nan 8.250 nan 0.000 0.436 664 I N 0.194 120.764 120.570 0.000 0.000 2.193 664 I HA -0.171 3.970 4.170 -0.049 0.000 0.240 664 I C 0.237 176.358 176.117 0.006 0.000 1.084 664 I CA 0.837 62.140 61.300 0.004 0.000 1.365 664 I CB 0.189 38.193 38.000 0.006 0.000 1.064 664 I HN 0.509 nan 8.210 nan 0.000 0.410 665 C N 3.649 122.951 119.300 0.003 0.000 2.551 665 C HA 0.031 4.462 4.460 -0.049 0.000 0.378 665 C C 2.010 176.999 174.990 -0.002 0.000 1.101 665 C CA -0.781 58.239 59.018 0.004 0.000 1.360 665 C CB -1.849 25.890 27.740 -0.003 0.000 1.895 665 C HN 0.469 nan 8.230 nan 0.000 0.540 666 K N 2.446 122.849 120.400 0.004 0.000 2.097 666 K HA -0.216 4.075 4.320 -0.049 0.000 0.214 666 K C 0.270 176.861 176.600 -0.015 0.000 1.052 666 K CA 1.329 57.615 56.287 -0.001 0.000 0.932 666 K CB -0.073 32.433 32.500 0.010 0.000 0.716 666 K HN 0.609 nan 8.250 nan 0.000 0.455 667 K N 2.129 122.515 120.400 -0.023 0.000 2.143 667 K HA 0.105 4.396 4.320 -0.049 0.000 0.272 667 K C 0.062 176.627 176.600 -0.057 0.000 1.001 667 K CA -0.320 55.934 56.287 -0.055 0.000 0.915 667 K CB 1.519 33.961 32.500 -0.098 0.000 1.047 667 K HN 0.258 nan 8.250 nan 0.000 0.458 668 T N -0.503 114.013 114.554 -0.062 0.000 2.860 668 T HA 0.105 4.425 4.350 -0.049 0.000 0.299 668 T C -1.789 172.869 174.700 -0.069 0.000 1.045 668 T CA -1.571 60.495 62.100 -0.057 0.000 1.071 668 T CB 0.749 69.587 68.868 -0.051 0.000 0.985 668 T HN 0.228 nan 8.240 nan 0.000 0.537 669 P HA -0.105 nan 4.420 nan 0.000 0.216 669 P C 1.278 178.542 177.300 -0.061 0.000 1.153 669 P CA 1.196 64.256 63.100 -0.066 0.000 0.858 669 P CB 0.051 31.712 31.700 -0.065 0.000 0.789 670 E N -0.670 119.494 120.200 -0.060 0.000 2.072 670 E HA -0.173 4.148 4.350 -0.049 0.000 0.191 670 E C 2.206 178.779 176.600 -0.045 0.000 0.985 670 E CA 1.118 57.492 56.400 -0.044 0.000 0.801 670 E CB -0.727 28.944 29.700 -0.049 0.000 0.750 670 E HN 0.377 nan 8.360 nan 0.000 0.452 671 Q N -0.204 119.547 119.800 -0.082 0.000 2.050 671 Q HA -0.153 4.157 4.340 -0.049 0.000 0.202 671 Q C 2.157 178.029 176.000 -0.213 0.000 0.980 671 Q CA 1.012 56.738 55.803 -0.129 0.000 0.840 671 Q CB -0.175 28.487 28.738 -0.126 0.000 0.898 671 Q HN 0.188 nan 8.270 nan 0.000 0.424 672 L N -0.112 120.987 121.223 -0.207 0.000 2.017 672 L HA -0.207 4.104 4.340 -0.049 0.000 0.208 672 L C 2.317 179.010 176.870 -0.296 0.000 1.073 672 L CA 2.056 56.720 54.840 -0.294 0.000 0.745 672 L CB -0.530 41.416 42.059 -0.187 0.000 0.894 672 L HN 0.268 nan 8.230 nan 0.000 0.432 673 H N -1.529 117.383 119.070 -0.262 0.000 2.422 673 H HA -0.234 4.294 4.556 -0.047 0.000 0.298 673 H C 2.179 177.374 175.328 -0.223 0.000 1.098 673 H CA 2.254 58.156 56.048 -0.243 0.000 1.315 673 H CB 0.004 29.665 29.762 -0.168 0.000 1.382 673 H HN 0.389 nan 8.280 nan 0.000 0.523 674 M N -0.548 118.932 119.600 -0.200 0.000 2.123 674 M HA -0.082 4.369 4.480 -0.049 0.000 0.263 674 M C 1.699 177.844 176.300 -0.259 0.000 1.069 674 M CA 1.409 56.590 55.300 -0.198 0.000 1.133 674 M CB 0.060 32.591 32.600 -0.114 0.000 1.356 674 M HN 0.353 nan 8.290 nan 0.000 0.415 675 L N -0.027 120.951 121.223 -0.409 0.000 2.046 675 L HA -0.235 4.075 4.340 -0.049 0.000 0.208 675 L C 2.378 179.023 176.870 -0.376 0.000 1.077 675 L CA 1.399 55.879 54.840 -0.600 0.000 0.747 675 L CB -0.860 40.269 42.059 -1.550 0.000 0.896 675 L HN 0.311 nan 8.230 nan 0.000 0.432 676 K N -0.288 119.876 120.400 -0.393 0.000 2.057 676 K HA -0.101 4.190 4.320 -0.049 0.000 0.207 676 K C 2.307 178.833 176.600 -0.123 0.000 1.049 676 K CA 1.508 57.608 56.287 -0.313 0.000 0.931 676 K CB -0.139 31.828 32.500 -0.887 0.000 0.714 676 K HN 0.143 nan 8.250 nan 0.000 0.440 677 S N 0.793 116.335 115.700 -0.263 0.000 2.402 677 S HA -0.088 4.353 4.470 -0.049 0.000 0.229 677 S C 2.041 176.627 174.600 -0.024 0.000 1.021 677 S CA 1.066 59.161 58.200 -0.176 0.000 0.974 677 S CB -0.076 62.974 63.200 -0.250 0.000 0.800 677 S HN 0.410 nan 8.310 nan 0.000 0.484 678 A N 0.708 123.545 122.820 0.027 0.000 1.897 678 A HA 0.009 4.300 4.320 -0.049 0.000 0.215 678 A C 1.843 179.571 177.584 0.240 0.000 1.181 678 A CA 1.026 53.152 52.037 0.148 0.000 0.620 678 A CB -0.809 18.337 19.000 0.243 0.000 0.821 678 A HN 0.500 nan 8.150 nan 0.000 0.443 679 F N 1.304 121.313 119.950 0.098 0.000 2.161 679 F HA -0.214 4.284 4.527 -0.048 0.000 0.300 679 F C 2.259 177.995 175.800 -0.107 0.000 1.089 679 F CA 2.151 60.136 58.000 -0.026 0.000 1.282 679 F CB -0.092 38.837 39.000 -0.118 0.000 1.010 679 F HN 0.124 nan 8.300 nan 0.000 0.485 680 V N -1.306 118.682 119.914 0.124 0.000 2.667 680 V HA -0.144 3.946 4.120 -0.049 0.000 0.252 680 V C 2.273 178.399 176.094 0.054 0.000 1.065 680 V CA 1.602 63.984 62.300 0.136 0.000 1.083 680 V CB -0.875 30.975 31.823 0.046 0.000 0.692 680 V HN 0.293 nan 8.190 nan 0.000 0.468 681 R N 0.601 121.112 120.500 0.019 0.000 2.062 681 R HA 0.136 4.447 4.340 -0.049 0.000 0.226 681 R C 1.099 177.389 176.300 -0.017 0.000 1.125 681 R CA 1.517 57.633 56.100 0.026 0.000 0.966 681 R CB -0.183 30.135 30.300 0.030 0.000 0.861 681 R HN 0.575 nan 8.270 nan 0.000 0.433 682 T N -0.028 114.481 114.554 -0.075 0.000 2.993 682 T HA 0.095 4.415 4.350 -0.049 0.000 0.312 682 T C -0.011 174.535 174.700 -0.256 0.000 1.115 682 T CA -0.826 61.212 62.100 -0.103 0.000 1.027 682 T CB 1.914 70.761 68.868 -0.035 0.000 1.116 682 T HN 0.087 nan 8.240 nan 0.000 0.464 683 Q N 2.913 122.439 119.800 -0.458 0.000 2.356 683 Q HA 0.114 4.425 4.340 -0.049 0.000 0.205 683 Q C -0.095 175.547 176.000 -0.597 0.000 0.901 683 Q CA 0.145 55.411 55.803 -0.894 0.000 0.938 683 Q CB 0.619 28.366 28.738 -1.653 0.000 1.081 683 Q HN 0.729 nan 8.270 nan 0.000 0.517 684 W N 2.969 124.237 121.300 -0.053 0.000 2.319 684 W HA 0.394 5.049 4.660 -0.008 0.000 0.288 684 W C -2.646 173.738 176.519 -0.225 0.000 0.959 684 W CA -1.983 55.329 57.345 -0.055 0.000 1.784 684 W CB 0.965 30.426 29.460 0.002 0.000 1.848 684 W HN -0.059 nan 8.180 nan 0.000 0.408 685 P HA -0.029 nan 4.420 nan 0.000 0.267 685 P C 0.570 177.543 177.300 -0.545 0.000 1.200 685 P CA 0.631 63.352 63.100 -0.632 0.000 0.772 685 P CB 0.816 31.721 31.700 -1.325 0.000 0.855 686 S N 2.945 118.448 115.700 -0.329 0.000 2.600 686 S HA 0.184 4.624 4.470 -0.049 0.000 0.265 686 S C -1.578 172.922 174.600 -0.167 0.000 1.325 686 S CA -0.760 57.335 58.200 -0.175 0.000 1.002 686 S CB -0.127 63.015 63.200 -0.097 0.000 0.921 686 S HN 0.237 nan 8.310 nan 0.000 0.554 687 P HA -0.173 nan 4.420 nan 0.000 0.216 687 P C 1.382 178.715 177.300 0.054 0.000 1.154 687 P CA 1.640 64.789 63.100 0.081 0.000 0.865 687 P CB 0.027 31.764 31.700 0.062 0.000 0.789 688 E N -0.332 119.868 120.200 0.000 0.000 2.107 688 E HA -0.186 4.134 4.350 -0.049 0.000 0.191 688 E C 1.807 178.393 176.600 -0.023 0.000 0.982 688 E CA 0.835 57.233 56.400 -0.002 0.000 0.809 688 E CB -0.173 29.520 29.700 -0.011 0.000 0.756 688 E HN 0.275 nan 8.360 nan 0.000 0.459 689 E N -0.602 119.543 120.200 -0.091 0.000 2.153 689 E HA -0.188 4.133 4.350 -0.049 0.000 0.194 689 E C 1.703 178.234 176.600 -0.115 0.000 0.988 689 E CA 0.898 57.216 56.400 -0.137 0.000 0.811 689 E CB -0.045 29.515 29.700 -0.232 0.000 0.746 689 E HN 0.348 nan 8.360 nan 0.000 0.466 690 Y N 1.506 121.751 120.300 -0.092 0.000 2.200 690 Y HA -0.184 4.336 4.550 -0.051 0.000 0.290 690 Y C 1.971 177.842 175.900 -0.049 0.000 1.137 690 Y CA 0.996 59.039 58.100 -0.095 0.000 1.163 690 Y CB -0.328 38.075 38.460 -0.094 0.000 0.988 690 Y HN 0.021 nan 8.280 nan 0.000 0.518 691 D N -0.040 120.436 120.400 0.127 0.000 2.104 691 D HA -0.192 4.418 4.640 -0.049 0.000 0.194 691 D C 2.135 178.460 176.300 0.042 0.000 0.994 691 D CA 1.443 55.483 54.000 0.066 0.000 0.830 691 D CB -0.295 40.531 40.800 0.043 0.000 0.959 691 D HN 0.274 nan 8.370 nan 0.000 0.452 692 K N 0.492 120.909 120.400 0.027 0.000 2.026 692 K HA -0.093 4.197 4.320 -0.049 0.000 0.208 692 K C 2.318 178.929 176.600 0.018 0.000 1.048 692 K CA 0.702 56.997 56.287 0.013 0.000 0.929 692 K CB -0.184 32.316 32.500 -0.001 0.000 0.713 692 K HN 0.084 nan 8.250 nan 0.000 0.439 693 L N 0.505 121.748 121.223 0.033 0.000 2.046 693 L HA -0.187 4.124 4.340 -0.049 0.000 0.208 693 L C 2.644 179.533 176.870 0.032 0.000 1.077 693 L CA 1.236 56.101 54.840 0.041 0.000 0.747 693 L CB -0.571 41.541 42.059 0.089 0.000 0.896 693 L HN 0.324 nan 8.230 nan 0.000 0.432 694 A N 0.056 122.902 122.820 0.043 0.000 1.865 694 A HA -0.285 4.006 4.320 -0.049 0.000 0.217 694 A C 2.401 179.990 177.584 0.007 0.000 1.191 694 A CA 2.126 54.176 52.037 0.021 0.000 0.623 694 A CB -0.535 18.479 19.000 0.023 0.000 0.826 694 A HN 0.319 nan 8.150 nan 0.000 0.444 695 K N -0.479 119.927 120.400 0.010 0.000 2.063 695 K HA -0.191 4.100 4.320 -0.049 0.000 0.208 695 K C 1.875 178.474 176.600 -0.002 0.000 1.048 695 K CA 1.855 58.145 56.287 0.004 0.000 0.928 695 K CB -0.161 32.342 32.500 0.006 0.000 0.713 695 K HN 0.639 nan 8.250 nan 0.000 0.442 696 E N -0.470 119.728 120.200 -0.002 0.000 2.299 696 E HA -0.070 4.251 4.350 -0.049 0.000 0.193 696 E C 1.860 178.450 176.600 -0.016 0.000 0.998 696 E CA 0.951 57.346 56.400 -0.008 0.000 0.851 696 E CB 0.336 30.033 29.700 -0.005 0.000 0.795 696 E HN 0.390 nan 8.360 nan 0.000 0.492 697 S N -1.205 114.482 115.700 -0.022 0.000 2.456 697 S HA 0.134 4.575 4.470 -0.049 0.000 0.224 697 S C 1.772 176.351 174.600 -0.035 0.000 1.035 697 S CA 0.602 58.778 58.200 -0.039 0.000 0.940 697 S CB 0.584 63.750 63.200 -0.057 0.000 0.799 697 S HN 0.297 nan 8.310 nan 0.000 0.508 698 G N 0.990 109.775 108.800 -0.024 0.000 2.176 698 G HA2 -0.209 3.722 3.960 -0.049 0.000 0.253 698 G HA3 -0.209 3.722 3.960 -0.049 0.000 0.253 698 G C -0.013 174.874 174.900 -0.022 0.000 0.979 698 G CA 0.326 45.413 45.100 -0.021 0.000 0.641 698 G HN 0.535 nan 8.290 nan 0.000 0.530 699 L N 0.916 122.122 121.223 -0.028 0.000 2.439 699 L HA 0.670 4.980 4.340 -0.049 0.000 0.261 699 L C 1.274 178.136 176.870 -0.015 0.000 1.153 699 L CA -0.370 54.454 54.840 -0.027 0.000 0.808 699 L CB 1.052 43.086 42.059 -0.043 0.000 1.126 699 L HN 0.314 nan 8.230 nan 0.000 0.460 700 A N 1.655 124.468 122.820 -0.013 0.000 2.425 700 A HA 0.169 4.460 4.320 -0.049 0.000 0.249 700 A C 1.225 178.800 177.584 -0.015 0.000 1.084 700 A CA -0.189 51.842 52.037 -0.011 0.000 0.781 700 A CB 0.290 19.284 19.000 -0.009 0.000 1.019 700 A HN 0.923 nan 8.150 nan 0.000 0.490 701 R N 0.823 121.311 120.500 -0.021 0.000 2.091 701 R HA -0.157 4.154 4.340 -0.049 0.000 0.238 701 R C 2.037 178.280 176.300 -0.094 0.000 1.136 701 R CA 2.353 58.424 56.100 -0.048 0.000 0.959 701 R CB -0.514 29.763 30.300 -0.039 0.000 0.856 701 R HN 0.938 nan 8.270 nan 0.000 0.437 702 T N -1.542 112.974 114.554 -0.063 0.000 2.881 702 T HA -0.088 4.233 4.350 -0.049 0.000 0.270 702 T C 1.177 175.859 174.700 -0.030 0.000 1.068 702 T CA 1.354 63.418 62.100 -0.061 0.000 1.131 702 T CB -0.164 68.685 68.868 -0.032 0.000 0.871 702 T HN 0.215 nan 8.240 nan 0.000 0.479 703 D N 1.214 121.612 120.400 -0.003 0.000 2.162 703 D HA 0.075 4.686 4.640 -0.049 0.000 0.203 703 D C 2.197 178.561 176.300 0.108 0.000 0.967 703 D CA 0.435 54.463 54.000 0.047 0.000 0.840 703 D CB -0.099 40.722 40.800 0.035 0.000 0.972 703 D HN 0.316 nan 8.370 nan 0.000 0.482 704 I N 1.033 121.643 120.570 0.067 0.000 2.179 704 I HA -0.184 3.957 4.170 -0.049 0.000 0.242 704 I C 2.555 178.801 176.117 0.214 0.000 1.088 704 I CA 0.709 62.115 61.300 0.177 0.000 1.357 704 I CB -1.098 36.974 38.000 0.121 0.000 1.051 704 I HN -0.091 nan 8.210 nan 0.000 0.409 705 V N 0.654 120.449 119.914 -0.198 0.000 2.332 705 V HA -0.266 3.824 4.120 -0.049 0.000 0.248 705 V C 2.660 178.786 176.094 0.053 0.000 1.055 705 V CA 2.042 64.134 62.300 -0.347 0.000 1.038 705 V CB -0.724 30.808 31.823 -0.486 0.000 0.651 705 V HN 0.370 nan 8.190 nan 0.000 0.450 706 S N -1.721 114.028 115.700 0.081 0.000 2.383 706 S HA -0.239 4.201 4.470 -0.049 0.000 0.227 706 S C 1.496 176.208 174.600 0.187 0.000 1.026 706 S CA 1.682 59.950 58.200 0.113 0.000 0.981 706 S CB -0.427 62.820 63.200 0.079 0.000 0.818 706 S HN 0.795 nan 8.310 nan 0.000 0.472 707 W N 1.162 122.514 121.300 0.087 0.000 2.388 707 W HA -0.065 4.568 4.660 -0.045 0.000 0.294 707 W C 1.382 177.939 176.519 0.063 0.000 1.212 707 W CA 0.960 58.341 57.345 0.059 0.000 1.271 707 W CB -0.381 29.105 29.460 0.044 0.000 1.126 707 W HN 0.212 nan 8.180 nan 0.000 0.535 708 F N 0.481 120.604 119.950 0.289 0.000 2.234 708 F HA 0.012 4.506 4.527 -0.054 0.000 0.299 708 F C 2.544 178.328 175.800 -0.027 0.000 1.087 708 F CA 1.834 59.922 58.000 0.146 0.000 1.340 708 F CB -1.061 38.157 39.000 0.363 0.000 1.031 708 F HN -0.035 nan 8.300 nan 0.000 0.500 709 G N -0.474 108.432 108.800 0.178 0.000 2.404 709 G HA2 -0.206 3.725 3.960 -0.049 0.000 0.215 709 G HA3 -0.206 3.725 3.960 -0.049 0.000 0.215 709 G C 1.396 176.310 174.900 0.023 0.000 1.174 709 G CA 0.924 46.091 45.100 0.111 0.000 0.780 709 G HN 0.185 nan 8.290 nan 0.000 0.537 710 D N 0.428 120.781 120.400 -0.078 0.000 2.104 710 D HA -0.091 4.519 4.640 -0.049 0.000 0.194 710 D C 2.710 178.870 176.300 -0.233 0.000 0.994 710 D CA 1.591 55.508 54.000 -0.138 0.000 0.830 710 D CB -0.637 40.038 40.800 -0.209 0.000 0.959 710 D HN 0.227 nan 8.370 nan 0.000 0.452 711 T N 0.853 115.074 114.554 -0.555 0.000 2.737 711 T HA -0.092 4.229 4.350 -0.049 0.000 0.265 711 T C 2.010 176.473 174.700 -0.394 0.000 1.038 711 T CA 0.841 62.478 62.100 -0.772 0.000 1.144 711 T CB -0.045 67.897 68.868 -1.543 0.000 0.866 711 T HN 0.137 nan 8.240 nan 0.000 0.434 712 R N -0.263 120.155 120.500 -0.137 0.000 2.105 712 R HA -0.119 4.191 4.340 -0.049 0.000 0.239 712 R C 2.308 178.719 176.300 0.186 0.000 1.135 712 R CA 1.520 57.717 56.100 0.163 0.000 0.967 712 R CB -0.519 29.865 30.300 0.140 0.000 0.861 712 R HN 0.496 nan 8.270 nan 0.000 0.442 713 Y N 1.087 121.398 120.300 0.018 0.000 2.145 713 Y HA -0.248 4.273 4.550 -0.049 0.000 0.286 713 Y C 2.345 178.247 175.900 0.004 0.000 1.145 713 Y CA 1.586 59.696 58.100 0.017 0.000 1.148 713 Y CB -0.274 38.180 38.460 -0.010 0.000 0.981 713 Y HN 0.057 nan 8.280 nan 0.000 0.507 714 A N -0.237 122.577 122.820 -0.011 0.000 1.902 714 A HA -0.250 4.041 4.320 -0.049 0.000 0.217 714 A C 2.019 179.569 177.584 -0.057 0.000 1.181 714 A CA 1.574 53.559 52.037 -0.086 0.000 0.623 714 A CB -1.689 17.257 19.000 -0.090 0.000 0.818 714 A HN 0.817 nan 8.150 nan 0.000 0.443 715 W N 1.858 123.006 121.300 -0.253 0.000 2.321 715 W HA -0.234 4.403 4.660 -0.038 0.000 0.306 715 W C 2.158 178.673 176.519 -0.006 0.000 1.217 715 W CA 2.220 59.465 57.345 -0.166 0.000 1.257 715 W CB -0.053 29.298 29.460 -0.182 0.000 1.145 715 W HN 0.475 nan 8.180 nan 0.000 0.509 716 K N -0.916 119.410 120.400 -0.123 0.000 2.459 716 K HA 0.037 4.328 4.320 -0.049 0.000 0.193 716 K C 0.733 177.195 176.600 -0.230 0.000 1.030 716 K CA 0.968 57.095 56.287 -0.266 0.000 1.026 716 K CB -0.417 31.954 32.500 -0.216 0.000 0.809 716 K HN 0.082 nan 8.250 nan 0.000 0.504 717 N N 0.824 119.394 118.700 -0.216 0.000 2.235 717 N HA 0.072 4.783 4.740 -0.049 0.000 0.231 717 N C 0.232 175.691 175.510 -0.084 0.000 1.177 717 N CA 0.641 53.570 53.050 -0.201 0.000 0.874 717 N CB 1.407 39.690 38.487 -0.340 0.000 1.097 717 N HN 0.491 nan 8.380 nan 0.000 0.518 718 G N 1.753 110.560 108.800 0.013 0.000 2.155 718 G HA2 -0.264 3.666 3.960 -0.049 0.000 0.257 718 G HA3 -0.264 3.666 3.960 -0.049 0.000 0.257 718 G C 0.468 175.475 174.900 0.179 0.000 0.983 718 G CA 0.030 45.204 45.100 0.123 0.000 0.676 718 G HN 0.336 nan 8.290 nan 0.000 0.528 719 N N -0.484 118.261 118.700 0.076 0.000 2.251 719 N HA 0.244 4.954 4.740 -0.049 0.000 0.217 719 N C 0.362 175.811 175.510 -0.102 0.000 1.124 719 N CA 0.052 53.106 53.050 0.007 0.000 0.843 719 N CB 0.728 39.212 38.487 -0.005 0.000 1.024 719 N HN 0.396 nan 8.380 nan 0.000 0.501 720 L N 1.413 122.472 121.223 -0.274 0.000 2.784 720 L HA 0.288 4.599 4.340 -0.049 0.000 0.241 720 L C 1.048 177.276 176.870 -1.070 0.000 1.352 720 L CA -0.124 54.313 54.840 -0.672 0.000 0.911 720 L CB 0.403 42.015 42.059 -0.744 0.000 1.227 720 L HN -0.267 nan 8.230 nan 0.000 0.501 721 K N 1.074 121.173 120.400 -0.502 0.000 2.097 721 K HA -0.175 4.116 4.320 -0.049 0.000 0.206 721 K C 1.829 178.320 176.600 -0.181 0.000 1.049 721 K CA 1.938 58.036 56.287 -0.315 0.000 0.933 721 K CB -0.457 32.060 32.500 0.029 0.000 0.717 721 K HN 0.798 nan 8.250 nan 0.000 0.442 722 W N 0.246 121.523 121.300 -0.038 0.000 2.350 722 W HA -0.230 4.404 4.660 -0.042 0.000 0.289 722 W C 1.728 178.309 176.519 0.102 0.000 1.215 722 W CA 0.544 57.937 57.345 0.081 0.000 1.236 722 W CB -1.132 28.346 29.460 0.029 0.000 1.130 722 W HN 0.033 nan 8.180 nan 0.000 0.541 723 Y N 1.515 121.291 120.300 -0.873 0.000 2.176 723 Y HA -0.184 4.335 4.550 -0.052 0.000 0.291 723 Y C 2.761 178.607 175.900 -0.089 0.000 1.122 723 Y CA 1.848 59.540 58.100 -0.680 0.000 1.128 723 Y CB -1.315 36.416 38.460 -1.215 0.000 1.005 723 Y HN -0.199 nan 8.280 nan 0.000 0.509 724 Y N -1.274 118.974 120.300 -0.086 0.000 2.114 724 Y HA -0.317 4.201 4.550 -0.052 0.000 0.282 724 Y C 2.480 178.336 175.900 -0.074 0.000 1.165 724 Y CA 1.482 59.508 58.100 -0.122 0.000 1.148 724 Y CB -1.767 36.576 38.460 -0.196 0.000 0.972 724 Y HN 0.226 nan 8.280 nan 0.000 0.504 725 Y N -2.013 118.388 120.300 0.168 0.000 2.224 725 Y HA -0.332 4.191 4.550 -0.045 0.000 0.289 725 Y C 2.558 178.524 175.900 0.109 0.000 1.146 725 Y CA 1.199 59.379 58.100 0.132 0.000 1.182 725 Y CB -0.640 37.907 38.460 0.145 0.000 0.983 725 Y HN 0.173 nan 8.280 nan 0.000 0.524 726 Y N 1.177 121.580 120.300 0.172 0.000 2.224 726 Y HA -0.315 4.204 4.550 -0.051 0.000 0.289 726 Y C 2.200 178.094 175.900 -0.009 0.000 1.146 726 Y CA 1.776 59.930 58.100 0.089 0.000 1.182 726 Y CB -0.332 38.197 38.460 0.116 0.000 0.983 726 Y HN 0.152 nan 8.280 nan 0.000 0.524 727 Q N -0.886 118.867 119.800 -0.077 0.000 2.123 727 Q HA -0.118 4.193 4.340 -0.049 0.000 0.199 727 Q C 2.232 178.176 176.000 -0.092 0.000 0.966 727 Q CA 1.470 57.185 55.803 -0.147 0.000 0.845 727 Q CB -0.094 28.577 28.738 -0.112 0.000 0.907 727 Q HN 0.304 nan 8.270 nan 0.000 0.439 728 S N -0.137 115.559 115.700 -0.006 0.000 2.607 728 S HA 0.057 4.498 4.470 -0.049 0.000 0.224 728 S C 1.372 175.973 174.600 0.002 0.000 0.969 728 S CA 0.606 58.821 58.200 0.025 0.000 0.927 728 S CB 0.182 63.443 63.200 0.102 0.000 0.772 728 S HN 0.414 nan 8.310 nan 0.000 0.533 729 A N 1.017 123.803 122.820 -0.057 0.000 2.070 729 A HA 0.217 4.508 4.320 -0.049 0.000 0.202 729 A C 1.794 179.284 177.584 -0.158 0.000 1.277 729 A CA 0.022 52.009 52.037 -0.083 0.000 0.872 729 A CB -0.229 18.735 19.000 -0.061 0.000 0.933 729 A HN 0.458 nan 8.150 nan 0.000 0.475 730 N N 0.620 119.143 118.700 -0.295 0.000 2.124 730 N HA -0.066 4.644 4.740 -0.049 0.000 0.189 730 N C 1.199 176.617 175.510 -0.154 0.000 1.050 730 N CA 1.334 54.191 53.050 -0.322 0.000 0.848 730 N CB 0.052 38.156 38.487 -0.637 0.000 1.027 730 N HN 0.500 nan 8.380 nan 0.000 0.435 731 S N 0.000 115.628 115.700 -0.120 0.000 2.498 731 S HA 0.000 4.441 4.470 -0.049 0.000 0.327 731 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 731 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 731 S HN 0.000 nan 8.310 nan 0.000 0.517