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 1n7e_1_A DATA FIRST_RESID 667 DATA SEQUENCE GAIIYTVELK RYGGPLGITI SGTEEPFDPI IISSLTKGGL AERTGAIHIG DATA SEQUENCE DRILAINSSS LKGKPLSEAI HLLQMAGETV TLKIKKQTDA QPASS 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 667 G HA2 0.000 nan 3.960 nan 0.000 0.244 667 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 667 G C 0.000 174.910 174.900 0.016 0.000 0.946 667 G CA 0.000 45.107 45.100 0.011 0.000 0.502 668 A N 0.369 123.202 122.820 0.021 0.000 2.440 668 A HA 0.588 4.907 4.320 -0.000 0.000 0.251 668 A C 0.147 177.754 177.584 0.039 0.000 1.089 668 A CA -0.092 51.962 52.037 0.029 0.000 0.779 668 A CB 0.066 19.084 19.000 0.030 0.000 1.022 668 A HN 0.602 nan 8.150 nan 0.000 0.492 669 I N 3.844 124.446 120.570 0.052 0.000 2.307 669 I HA 0.323 4.493 4.170 -0.000 0.000 0.289 669 I C -0.260 175.936 176.117 0.131 0.000 1.021 669 I CA -0.028 61.319 61.300 0.078 0.000 1.224 669 I CB 0.415 38.453 38.000 0.062 0.000 1.376 669 I HN 0.452 nan 8.210 nan 0.000 0.470 670 I N 8.469 129.117 120.570 0.131 0.000 2.436 670 I HA 0.392 4.562 4.170 -0.000 0.000 0.289 670 I C -0.707 175.524 176.117 0.190 0.000 1.010 670 I CA -0.820 60.554 61.300 0.123 0.000 1.098 670 I CB 1.768 39.799 38.000 0.052 0.000 1.266 670 I HN 0.499 nan 8.210 nan 0.000 0.434 671 Y N 2.654 122.963 120.300 0.014 0.000 2.638 671 Y HA 0.794 5.344 4.550 0.000 0.000 0.339 671 Y C -0.975 174.934 175.900 0.016 0.000 1.084 671 Y CA -0.920 57.189 58.100 0.015 0.000 1.068 671 Y CB 1.677 40.148 38.460 0.018 0.000 1.294 671 Y HN 0.305 nan 8.280 nan 0.000 0.480 672 T N 2.515 117.061 114.554 -0.014 0.000 2.863 672 T HA 0.603 4.953 4.350 -0.000 0.000 0.285 672 T C -1.036 173.662 174.700 -0.003 0.000 1.009 672 T CA -0.709 61.326 62.100 -0.109 0.000 0.989 672 T CB 1.504 70.348 68.868 -0.040 0.000 1.004 672 T HN 0.981 nan 8.240 nan 0.000 0.455 673 V N 0.365 120.246 119.914 -0.056 0.000 2.656 673 V HA 0.764 4.884 4.120 -0.000 0.000 0.307 673 V C -0.667 175.427 176.094 -0.000 0.000 1.051 673 V CA -0.978 61.340 62.300 0.030 0.000 0.893 673 V CB 1.925 33.792 31.823 0.073 0.000 0.999 673 V HN 0.956 nan 8.190 nan 0.000 0.426 674 E N 4.055 124.264 120.200 0.016 0.000 2.145 674 E HA 0.674 5.024 4.350 -0.000 0.000 0.270 674 E C -1.623 174.981 176.600 0.006 0.000 0.906 674 E CA -0.739 55.661 56.400 -0.001 0.000 0.761 674 E CB 1.763 31.462 29.700 -0.002 0.000 1.116 674 E HN 0.852 nan 8.360 nan 0.000 0.408 675 L N 3.992 125.213 121.223 -0.004 0.000 2.346 675 L HA 0.499 4.839 4.340 -0.000 0.000 0.274 675 L C -0.198 176.663 176.870 -0.015 0.000 1.007 675 L CA -0.921 53.922 54.840 0.006 0.000 0.818 675 L CB 1.891 43.955 42.059 0.008 0.000 1.284 675 L HN 0.429 nan 8.230 nan 0.000 0.424 676 K N 2.421 122.822 120.400 0.002 0.000 2.334 676 K HA 0.277 4.597 4.320 -0.000 0.000 0.265 676 K C 0.841 177.450 176.600 0.015 0.000 1.039 676 K CA -0.528 55.712 56.287 -0.079 0.000 0.920 676 K CB 0.768 33.191 32.500 -0.128 0.000 1.160 676 K HN 0.606 nan 8.250 nan 0.000 0.451 677 R N 2.611 123.095 120.500 -0.025 0.000 2.299 677 R HA -0.006 4.334 4.340 -0.000 0.000 0.197 677 R C -0.454 175.935 176.300 0.150 0.000 0.971 677 R CA 0.005 56.144 56.100 0.064 0.000 1.030 677 R CB -0.415 29.894 30.300 0.016 0.000 0.932 677 R HN 0.555 nan 8.270 nan 0.000 0.477 678 Y N 1.664 121.958 120.300 -0.010 0.000 2.976 678 Y HA -0.250 4.300 4.550 -0.000 0.000 0.204 678 Y C 1.533 177.427 175.900 -0.010 0.000 1.257 678 Y CA 1.110 59.204 58.100 -0.009 0.000 0.856 678 Y CB -1.803 36.653 38.460 -0.007 0.000 1.222 678 Y HN 0.608 nan 8.280 nan 0.000 0.442 679 G N -1.155 107.686 108.800 0.068 0.000 2.196 679 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.268 679 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.268 679 G C 0.745 175.672 174.900 0.045 0.000 0.975 679 G CA 0.420 45.549 45.100 0.048 0.000 0.648 679 G HN 1.331 nan 8.290 nan 0.000 0.538 680 G N -0.160 108.677 108.800 0.063 0.000 2.552 680 G HA2 0.793 4.753 3.960 -0.000 0.000 0.318 680 G HA3 0.793 4.753 3.960 -0.000 0.000 0.318 680 G C -2.076 172.840 174.900 0.028 0.000 1.240 680 G CA -0.566 44.561 45.100 0.044 0.000 1.002 680 G HN 0.294 nan 8.290 nan 0.000 0.493 681 P HA 0.271 nan 4.420 nan 0.000 0.278 681 P C 0.659 177.965 177.300 0.010 0.000 1.266 681 P CA -0.588 62.517 63.100 0.008 0.000 0.807 681 P CB 1.912 33.615 31.700 0.005 0.000 1.094 682 L N -0.555 120.668 121.223 0.001 0.000 2.240 682 L HA 0.123 4.463 4.340 -0.000 0.000 0.211 682 L C 1.560 178.429 176.870 -0.001 0.000 1.106 682 L CA 1.214 56.054 54.840 0.000 0.000 0.793 682 L CB -0.957 41.096 42.059 -0.009 0.000 0.927 682 L HN 0.763 nan 8.230 nan 0.000 0.446 683 G N 1.178 109.977 108.800 -0.003 0.000 2.204 683 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 683 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 683 G C -0.136 174.759 174.900 -0.009 0.000 1.062 683 G CA -0.175 44.922 45.100 -0.005 0.000 0.798 683 G HN 0.270 nan 8.290 nan 0.000 0.496 684 I N 0.482 121.046 120.570 -0.009 0.000 2.498 684 I HA 0.465 4.635 4.170 -0.000 0.000 0.290 684 I C -0.040 176.073 176.117 -0.006 0.000 1.032 684 I CA -0.778 60.516 61.300 -0.010 0.000 1.073 684 I CB 2.399 40.391 38.000 -0.013 0.000 1.251 684 I HN 0.030 nan 8.210 nan 0.000 0.426 685 T N 6.773 121.325 114.554 -0.004 0.000 2.779 685 T HA 0.611 4.961 4.350 -0.000 0.000 0.280 685 T C -0.215 174.485 174.700 0.000 0.000 0.987 685 T CA -0.399 61.700 62.100 -0.001 0.000 0.966 685 T CB 1.020 69.888 68.868 0.001 0.000 0.933 685 T HN 0.457 nan 8.240 nan 0.000 0.442 686 I N -0.194 120.376 120.570 -0.001 0.000 2.648 686 I HA 0.878 5.048 4.170 -0.000 0.000 0.304 686 I C -0.282 175.837 176.117 0.002 0.000 1.009 686 I CA -0.674 60.626 61.300 0.000 0.000 1.114 686 I CB 2.099 40.097 38.000 -0.004 0.000 1.293 686 I HN 0.368 nan 8.210 nan 0.000 0.449 687 S N 1.796 117.498 115.700 0.004 0.000 2.599 687 S HA 0.996 5.466 4.470 -0.000 0.000 0.294 687 S C -0.123 174.479 174.600 0.004 0.000 1.094 687 S CA -0.224 57.979 58.200 0.005 0.000 0.931 687 S CB 1.880 65.085 63.200 0.008 0.000 1.093 687 S HN 1.261 nan 8.310 nan 0.000 0.488 688 G N 0.472 109.275 108.800 0.004 0.000 2.323 688 G HA2 0.527 4.487 3.960 -0.000 0.000 0.291 688 G HA3 0.527 4.487 3.960 -0.000 0.000 0.291 688 G C -0.857 174.045 174.900 0.003 0.000 1.278 688 G CA 0.116 45.217 45.100 0.003 0.000 0.860 688 G HN 1.034 nan 8.290 nan 0.000 0.504 689 T N -3.404 111.151 114.554 0.002 0.000 2.654 689 T HA 0.661 5.010 4.350 -0.000 0.000 0.289 689 T C -0.272 174.426 174.700 -0.002 0.000 1.062 689 T CA -0.203 61.900 62.100 0.003 0.000 1.041 689 T CB 2.120 70.995 68.868 0.010 0.000 1.417 689 T HN 0.297 nan 8.240 nan 0.000 0.510 690 E N 0.054 120.254 120.200 -0.000 0.000 2.479 690 E HA 0.154 4.504 4.350 -0.000 0.000 0.193 690 E C 0.062 176.662 176.600 -0.000 0.000 1.049 690 E CA 0.081 56.477 56.400 -0.006 0.000 0.870 690 E CB 0.162 29.859 29.700 -0.005 0.000 0.944 690 E HN 0.658 nan 8.360 nan 0.000 0.492 691 E N 1.719 121.927 120.200 0.013 0.000 2.265 691 E HA 0.040 4.390 4.350 -0.000 0.000 0.272 691 E C -1.863 174.752 176.600 0.024 0.000 1.067 691 E CA -1.912 54.510 56.400 0.037 0.000 0.900 691 E CB 1.106 30.839 29.700 0.055 0.000 1.017 691 E HN -0.178 nan 8.360 nan 0.000 0.431 692 P HA -0.212 nan 4.420 nan 0.000 0.220 692 P C 0.056 177.174 177.300 -0.304 0.000 1.155 692 P CA 1.517 64.546 63.100 -0.118 0.000 0.880 692 P CB 0.014 31.705 31.700 -0.015 0.000 0.790 693 F N -2.235 117.716 119.950 0.000 0.000 2.641 693 F HA 0.169 4.695 4.527 -0.000 0.000 0.302 693 F C 0.691 176.492 175.800 0.001 0.000 1.098 693 F CA -0.380 57.621 58.000 0.001 0.000 1.318 693 F CB -0.446 38.554 39.000 0.001 0.000 1.035 693 F HN -0.231 nan 8.300 nan 0.000 0.551 694 D N 2.165 122.618 120.400 0.087 0.000 2.339 694 D HA 0.153 4.793 4.640 -0.000 0.000 0.245 694 D C -1.997 174.319 176.300 0.027 0.000 1.115 694 D CA -1.384 52.652 54.000 0.060 0.000 0.917 694 D CB 0.481 41.303 40.800 0.037 0.000 1.192 694 D HN -0.020 nan 8.370 nan 0.000 0.428 695 P HA 0.223 nan 4.420 nan 0.000 0.277 695 P C -0.630 176.672 177.300 0.003 0.000 1.240 695 P CA -0.463 62.647 63.100 0.016 0.000 0.798 695 P CB 0.985 32.700 31.700 0.025 0.000 0.979 696 I N 3.429 123.996 120.570 -0.006 0.000 2.307 696 I HA 0.277 4.447 4.170 -0.000 0.000 0.289 696 I C 0.487 176.603 176.117 -0.002 0.000 1.021 696 I CA -0.691 60.604 61.300 -0.009 0.000 1.224 696 I CB 0.322 38.311 38.000 -0.019 0.000 1.376 696 I HN 0.193 nan 8.210 nan 0.000 0.470 697 I N 6.738 127.311 120.570 0.004 0.000 2.460 697 I HA 0.387 4.557 4.170 -0.000 0.000 0.298 697 I C 0.473 176.596 176.117 0.011 0.000 0.989 697 I CA -0.875 60.431 61.300 0.011 0.000 1.173 697 I CB 1.988 39.998 38.000 0.016 0.000 1.338 697 I HN 0.317 nan 8.210 nan 0.000 0.456 698 I N 4.706 125.286 120.570 0.017 0.000 2.406 698 I HA -0.002 4.168 4.170 -0.000 0.000 0.293 698 I C 1.443 177.573 176.117 0.021 0.000 1.101 698 I CA 0.187 61.497 61.300 0.017 0.000 1.334 698 I CB 0.617 38.633 38.000 0.025 0.000 1.421 698 I HN 0.714 nan 8.210 nan 0.000 0.513 699 S N 3.275 118.984 115.700 0.015 0.000 2.439 699 S HA 0.100 4.570 4.470 -0.000 0.000 0.224 699 S C 0.674 175.284 174.600 0.015 0.000 1.029 699 S CA 0.274 58.483 58.200 0.016 0.000 0.946 699 S CB 0.117 63.324 63.200 0.012 0.000 0.797 699 S HN 0.689 nan 8.310 nan 0.000 0.504 700 S N -0.199 115.508 115.700 0.011 0.000 2.611 700 S HA 0.714 5.184 4.470 -0.000 0.000 0.268 700 S C -1.509 173.092 174.600 0.001 0.000 1.156 700 S CA -1.150 57.054 58.200 0.008 0.000 0.817 700 S CB 0.931 64.135 63.200 0.007 0.000 1.122 700 S HN 0.290 nan 8.310 nan 0.000 0.466 701 L N 1.081 122.302 121.223 -0.003 0.000 2.381 701 L HA 0.582 4.922 4.340 -0.000 0.000 0.268 701 L C -0.271 176.594 176.870 -0.008 0.000 0.997 701 L CA -0.841 53.992 54.840 -0.011 0.000 0.818 701 L CB 2.416 44.461 42.059 -0.024 0.000 1.310 701 L HN 0.760 nan 8.230 nan 0.000 0.416 702 T N 1.783 116.332 114.554 -0.008 0.000 2.834 702 T HA 0.044 4.394 4.350 -0.000 0.000 0.298 702 T C 0.164 174.860 174.700 -0.007 0.000 0.966 702 T CA -0.100 61.997 62.100 -0.005 0.000 1.141 702 T CB 0.404 69.269 68.868 -0.004 0.000 0.905 702 T HN 0.383 nan 8.240 nan 0.000 0.535 703 K N 2.382 122.780 120.400 -0.005 0.000 2.436 703 K HA 0.246 4.566 4.320 -0.000 0.000 0.282 703 K C 1.294 177.891 176.600 -0.005 0.000 1.044 703 K CA 0.792 57.076 56.287 -0.005 0.000 1.028 703 K CB -0.351 32.148 32.500 -0.002 0.000 0.919 703 K HN 0.887 nan 8.250 nan 0.000 0.474 704 G N 2.647 111.443 108.800 -0.006 0.000 2.176 704 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.253 704 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.253 704 G C 0.407 175.304 174.900 -0.006 0.000 0.979 704 G CA -0.082 45.015 45.100 -0.006 0.000 0.641 704 G HN 0.955 nan 8.290 nan 0.000 0.530 705 G N -0.865 107.932 108.800 -0.006 0.000 2.616 705 G HA2 0.551 4.511 3.960 -0.000 0.000 0.268 705 G HA3 0.551 4.511 3.960 -0.000 0.000 0.268 705 G C 1.177 176.076 174.900 -0.003 0.000 1.213 705 G CA 0.150 45.248 45.100 -0.004 0.000 0.926 705 G HN 0.892 nan 8.290 nan 0.000 0.523 706 L N 1.161 122.387 121.223 0.004 0.000 1.994 706 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 706 L C 3.014 179.884 176.870 0.000 0.000 1.071 706 L CA 2.903 57.749 54.840 0.010 0.000 0.745 706 L CB -0.924 41.151 42.059 0.027 0.000 0.892 706 L HN 0.590 nan 8.230 nan 0.000 0.431 707 A N -0.642 122.173 122.820 -0.008 0.000 1.873 707 A HA -0.336 3.984 4.320 -0.000 0.000 0.218 707 A C 2.357 179.914 177.584 -0.045 0.000 1.193 707 A CA 2.175 54.197 52.037 -0.024 0.000 0.629 707 A CB -0.962 18.021 19.000 -0.028 0.000 0.826 707 A HN 0.670 nan 8.150 nan 0.000 0.447 708 E N -0.493 119.682 120.200 -0.041 0.000 2.077 708 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 708 E C 2.228 178.805 176.600 -0.037 0.000 0.989 708 E CA 1.110 57.480 56.400 -0.050 0.000 0.800 708 E CB -0.124 29.556 29.700 -0.033 0.000 0.746 708 E HN 0.601 nan 8.360 nan 0.000 0.452 709 R N -0.206 120.282 120.500 -0.020 0.000 2.152 709 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 709 R C 2.603 178.899 176.300 -0.007 0.000 1.117 709 R CA 1.724 57.818 56.100 -0.011 0.000 0.981 709 R CB -0.320 29.977 30.300 -0.005 0.000 0.870 709 R HN 0.373 nan 8.270 nan 0.000 0.451 710 T N -3.406 111.143 114.554 -0.009 0.000 2.942 710 T HA 0.048 4.398 4.350 -0.000 0.000 0.265 710 T C 1.622 176.320 174.700 -0.003 0.000 1.062 710 T CA 0.854 62.956 62.100 0.003 0.000 1.139 710 T CB 0.047 68.923 68.868 0.013 0.000 0.883 710 T HN 0.380 nan 8.240 nan 0.000 0.468 711 G N 1.055 109.831 108.800 -0.040 0.000 2.155 711 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.257 711 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.257 711 G C 0.764 175.634 174.900 -0.050 0.000 0.983 711 G CA 0.125 45.191 45.100 -0.057 0.000 0.676 711 G HN 1.289 nan 8.290 nan 0.000 0.528 712 A N -0.687 122.115 122.820 -0.030 0.000 2.348 712 A HA 0.679 4.998 4.320 -0.000 0.000 0.224 712 A C 0.622 178.281 177.584 0.127 0.000 1.227 712 A CA 0.431 52.532 52.037 0.106 0.000 0.885 712 A CB 0.341 19.425 19.000 0.139 0.000 0.933 712 A HN 0.502 nan 8.150 nan 0.000 0.506 713 I N 0.674 121.146 120.570 -0.163 0.000 2.436 713 I HA 0.434 4.603 4.170 -0.000 0.000 0.289 713 I C -1.069 174.808 176.117 -0.399 0.000 1.010 713 I CA -0.527 60.714 61.300 -0.098 0.000 1.098 713 I CB 0.930 38.894 38.000 -0.060 0.000 1.266 713 I HN 0.195 nan 8.210 nan 0.000 0.434 714 H N 4.616 123.736 119.070 0.084 0.000 2.637 714 H HA 0.551 5.107 4.556 -0.000 0.000 0.363 714 H C -0.092 175.263 175.328 0.045 0.000 1.131 714 H CA -0.710 55.373 56.048 0.059 0.000 1.183 714 H CB 2.097 31.895 29.762 0.061 0.000 1.637 714 H HN 0.401 nan 8.280 nan 0.000 0.531 715 I N 1.955 122.604 120.570 0.132 0.000 2.710 715 I HA 0.076 4.246 4.170 -0.000 0.000 0.286 715 I C 1.307 177.477 176.117 0.090 0.000 1.181 715 I CA 1.509 62.859 61.300 0.083 0.000 1.430 715 I CB 0.358 38.393 38.000 0.059 0.000 1.367 715 I HN 1.087 nan 8.210 nan 0.000 0.577 716 G N 4.165 113.004 108.800 0.064 0.000 2.254 716 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.225 716 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.225 716 G C 0.055 174.990 174.900 0.057 0.000 1.003 716 G CA -0.401 44.732 45.100 0.055 0.000 0.622 716 G HN 0.577 nan 8.290 nan 0.000 0.507 717 D N 1.077 121.524 120.400 0.079 0.000 2.344 717 D HA 0.517 5.157 4.640 -0.000 0.000 0.244 717 D C 1.055 177.381 176.300 0.042 0.000 1.134 717 D CA 0.123 54.168 54.000 0.075 0.000 0.930 717 D CB 0.668 41.541 40.800 0.121 0.000 1.175 717 D HN 0.799 nan 8.370 nan 0.000 0.437 718 R N 0.260 120.776 120.500 0.027 0.000 2.604 718 R HA 0.613 4.953 4.340 -0.000 0.000 0.287 718 R C -0.527 175.763 176.300 -0.017 0.000 0.970 718 R CA -0.745 55.360 56.100 0.007 0.000 0.946 718 R CB 0.925 31.232 30.300 0.011 0.000 1.127 718 R HN 0.294 nan 8.270 nan 0.000 0.473 719 I N 4.381 124.936 120.570 -0.025 0.000 2.312 719 I HA 0.075 4.245 4.170 -0.000 0.000 0.291 719 I C 0.969 177.061 176.117 -0.042 0.000 1.031 719 I CA -0.469 60.804 61.300 -0.046 0.000 1.293 719 I CB 1.362 39.337 38.000 -0.042 0.000 1.403 719 I HN 0.647 nan 8.210 nan 0.000 0.484 720 L N 6.051 127.244 121.223 -0.051 0.000 2.354 720 L HA 0.390 4.730 4.340 -0.000 0.000 0.212 720 L C 0.823 177.667 176.870 -0.043 0.000 1.091 720 L CA 0.237 55.053 54.840 -0.040 0.000 0.828 720 L CB -0.073 41.965 42.059 -0.034 0.000 0.973 720 L HN 0.718 nan 8.230 nan 0.000 0.461 721 A N 0.114 122.903 122.820 -0.051 0.000 2.604 721 A HA 0.720 5.040 4.320 -0.000 0.000 0.295 721 A C -1.372 176.182 177.584 -0.050 0.000 1.067 721 A CA -0.378 51.631 52.037 -0.046 0.000 0.683 721 A CB 1.390 20.365 19.000 -0.041 0.000 1.281 721 A HN 0.011 nan 8.150 nan 0.000 0.407 722 I N 1.362 121.906 120.570 -0.044 0.000 2.447 722 I HA 0.316 4.486 4.170 -0.000 0.000 0.287 722 I C 0.009 176.101 176.117 -0.043 0.000 1.023 722 I CA -0.496 60.776 61.300 -0.046 0.000 1.083 722 I CB 1.637 39.611 38.000 -0.044 0.000 1.245 722 I HN 0.914 nan 8.210 nan 0.000 0.434 723 N N 4.016 122.689 118.700 -0.044 0.000 2.725 723 N HA -0.236 4.504 4.740 -0.000 0.000 0.251 723 N C 0.389 175.879 175.510 -0.033 0.000 1.031 723 N CA 0.643 53.669 53.050 -0.040 0.000 0.720 723 N CB -0.496 37.964 38.487 -0.045 0.000 0.930 723 N HN 0.776 nan 8.380 nan 0.000 0.543 724 S N -2.117 113.564 115.700 -0.032 0.000 3.127 724 S HA -0.242 4.228 4.470 -0.000 0.000 0.281 724 S C 0.261 174.847 174.600 -0.023 0.000 1.293 724 S CA 1.268 59.452 58.200 -0.026 0.000 1.156 724 S CB -0.699 62.488 63.200 -0.021 0.000 1.389 724 S HN 0.691 nan 8.310 nan 0.000 0.672 725 S N 1.565 117.250 115.700 -0.026 0.000 2.410 725 S HA 0.564 5.034 4.470 -0.000 0.000 0.304 725 S C 0.109 174.693 174.600 -0.027 0.000 1.095 725 S CA 0.058 58.245 58.200 -0.022 0.000 1.089 725 S CB 1.116 64.305 63.200 -0.019 0.000 0.968 725 S HN 0.507 nan 8.310 nan 0.000 0.480 726 S N 4.134 119.818 115.700 -0.026 0.000 2.560 726 S HA 0.214 4.684 4.470 -0.000 0.000 0.284 726 S C 0.934 175.507 174.600 -0.046 0.000 1.327 726 S CA -0.367 57.813 58.200 -0.032 0.000 1.055 726 S CB 0.102 63.287 63.200 -0.025 0.000 0.868 726 S HN 0.795 nan 8.310 nan 0.000 0.506 727 L N 3.234 124.424 121.223 -0.055 0.000 2.667 727 L HA 0.279 4.619 4.340 -0.000 0.000 0.232 727 L C 1.067 177.864 176.870 -0.123 0.000 1.138 727 L CA -0.088 54.705 54.840 -0.077 0.000 0.921 727 L CB -0.172 41.850 42.059 -0.063 0.000 1.180 727 L HN 0.632 nan 8.230 nan 0.000 0.487 728 K N 1.289 121.624 120.400 -0.108 0.000 2.453 728 K HA 0.116 4.436 4.320 -0.000 0.000 0.280 728 K C 1.147 177.532 176.600 -0.358 0.000 1.045 728 K CA 0.917 57.115 56.287 -0.149 0.000 1.059 728 K CB 0.241 32.721 32.500 -0.033 0.000 0.901 728 K HN 0.252 nan 8.250 nan 0.000 0.475 729 G N 3.305 111.617 108.800 -0.814 0.000 2.155 729 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.257 729 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.257 729 G C -0.372 174.168 174.900 -0.599 0.000 0.983 729 G CA 0.213 44.493 45.100 -1.368 0.000 0.676 729 G HN 0.528 nan 8.290 nan 0.000 0.528 730 K N 0.925 121.107 120.400 -0.363 0.000 2.182 730 K HA 0.511 4.831 4.320 -0.000 0.000 0.262 730 K C -2.113 174.397 176.600 -0.151 0.000 0.957 730 K CA -2.030 54.138 56.287 -0.198 0.000 0.842 730 K CB 2.429 34.853 32.500 -0.127 0.000 1.099 730 K HN 0.173 nan 8.250 nan 0.000 0.438 731 P HA 0.080 nan 4.420 nan 0.000 0.276 731 P C 0.885 178.160 177.300 -0.043 0.000 1.261 731 P CA -0.599 62.463 63.100 -0.064 0.000 0.800 731 P CB 0.813 32.485 31.700 -0.047 0.000 1.066 732 L N 1.925 123.132 121.223 -0.027 0.000 2.079 732 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 732 L C 2.517 179.383 176.870 -0.006 0.000 1.081 732 L CA 2.713 57.544 54.840 -0.015 0.000 0.752 732 L CB -1.558 40.496 42.059 -0.008 0.000 0.896 732 L HN 0.493 nan 8.230 nan 0.000 0.433 733 S N -1.533 114.162 115.700 -0.008 0.000 2.400 733 S HA -0.200 4.270 4.470 -0.000 0.000 0.232 733 S C 1.805 176.417 174.600 0.019 0.000 1.025 733 S CA 1.250 59.450 58.200 -0.000 0.000 0.993 733 S CB -0.624 62.566 63.200 -0.017 0.000 0.808 733 S HN 0.572 nan 8.310 nan 0.000 0.478 734 E N 1.789 121.993 120.200 0.006 0.000 2.107 734 E HA 0.100 4.450 4.350 -0.000 0.000 0.191 734 E C 2.477 179.111 176.600 0.057 0.000 0.982 734 E CA 1.080 57.500 56.400 0.033 0.000 0.809 734 E CB -0.691 29.005 29.700 -0.007 0.000 0.756 734 E HN 0.673 nan 8.360 nan 0.000 0.459 735 A N 1.385 124.215 122.820 0.017 0.000 1.898 735 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 735 A C 2.317 179.910 177.584 0.014 0.000 1.181 735 A CA 1.011 53.051 52.037 0.004 0.000 0.620 735 A CB -0.652 18.340 19.000 -0.012 0.000 0.819 735 A HN 0.154 nan 8.150 nan 0.000 0.442 736 I N -1.247 119.339 120.570 0.027 0.000 2.226 736 I HA -0.280 3.889 4.170 -0.000 0.000 0.245 736 I C 2.527 178.673 176.117 0.048 0.000 1.100 736 I CA 1.866 63.182 61.300 0.028 0.000 1.374 736 I CB -0.482 37.536 38.000 0.031 0.000 1.057 736 I HN 0.558 nan 8.210 nan 0.000 0.413 737 H N 1.349 120.406 119.070 -0.022 0.000 2.321 737 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 737 H C 2.140 177.455 175.328 -0.022 0.000 1.087 737 H CA 1.757 57.793 56.048 -0.021 0.000 1.319 737 H CB -0.207 29.543 29.762 -0.021 0.000 1.379 737 H HN 0.165 nan 8.280 nan 0.000 0.501 738 L N -0.299 120.881 121.223 -0.072 0.000 2.079 738 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 738 L C 2.536 179.329 176.870 -0.127 0.000 1.081 738 L CA 1.123 55.887 54.840 -0.127 0.000 0.752 738 L CB -0.408 41.625 42.059 -0.043 0.000 0.896 738 L HN 0.318 nan 8.230 nan 0.000 0.433 739 L N -0.441 120.733 121.223 -0.082 0.000 2.056 739 L HA -0.210 4.130 4.340 -0.000 0.000 0.207 739 L C 2.510 179.332 176.870 -0.079 0.000 1.078 739 L CA 1.099 55.898 54.840 -0.067 0.000 0.749 739 L CB -0.415 41.620 42.059 -0.040 0.000 0.901 739 L HN 0.405 nan 8.230 nan 0.000 0.433 740 Q N -1.328 118.417 119.800 -0.091 0.000 2.444 740 Q HA -0.079 4.261 4.340 -0.000 0.000 0.206 740 Q C 1.364 177.292 176.000 -0.119 0.000 0.948 740 Q CA 0.935 56.689 55.803 -0.082 0.000 0.946 740 Q CB 0.067 28.776 28.738 -0.049 0.000 1.027 740 Q HN 0.309 nan 8.270 nan 0.000 0.513 741 M N -0.632 118.859 119.600 -0.182 0.000 2.416 741 M HA 0.519 4.999 4.480 -0.000 0.000 0.337 741 M C 1.067 177.285 176.300 -0.136 0.000 1.074 741 M CA 0.092 55.277 55.300 -0.192 0.000 0.968 741 M CB 0.626 33.014 32.600 -0.353 0.000 1.472 741 M HN 0.297 nan 8.290 nan 0.000 0.539 742 A N 0.196 122.950 122.820 -0.109 0.000 1.858 742 A HA 0.493 4.813 4.320 -0.000 0.000 0.216 742 A C 1.397 178.938 177.584 -0.072 0.000 1.190 742 A CA 1.411 53.397 52.037 -0.085 0.000 0.617 742 A CB -0.906 18.050 19.000 -0.073 0.000 0.827 742 A HN 0.674 nan 8.150 nan 0.000 0.443 743 G N -2.142 106.617 108.800 -0.069 0.000 2.434 743 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.671 743 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.671 743 G C 0.127 174.980 174.900 -0.078 0.000 1.280 743 G CA 0.110 45.170 45.100 -0.067 0.000 0.975 743 G HN 0.186 nan 8.290 nan 0.000 0.510 744 E N -0.378 119.763 120.200 -0.097 0.000 2.209 744 E HA -0.030 4.320 4.350 -0.000 0.000 0.196 744 E C 1.468 177.972 176.600 -0.161 0.000 0.993 744 E CA 1.648 57.960 56.400 -0.146 0.000 0.819 744 E CB -0.110 29.470 29.700 -0.200 0.000 0.745 744 E HN 0.792 nan 8.360 nan 0.000 0.477 745 T N -2.017 112.464 114.554 -0.121 0.000 2.887 745 T HA 0.569 4.919 4.350 -0.000 0.000 0.288 745 T C -0.415 174.243 174.700 -0.070 0.000 1.021 745 T CA -0.950 61.090 62.100 -0.100 0.000 1.000 745 T CB 2.318 71.131 68.868 -0.093 0.000 1.034 745 T HN -0.203 nan 8.240 nan 0.000 0.467 746 V N 2.277 122.157 119.914 -0.056 0.000 2.577 746 V HA 0.554 4.674 4.120 -0.000 0.000 0.303 746 V C -0.082 175.987 176.094 -0.041 0.000 1.042 746 V CA -0.760 61.511 62.300 -0.048 0.000 0.872 746 V CB 2.129 33.925 31.823 -0.045 0.000 0.998 746 V HN 1.144 nan 8.190 nan 0.000 0.423 747 T N 6.485 121.013 114.554 -0.043 0.000 2.771 747 T HA 0.698 5.048 4.350 -0.000 0.000 0.281 747 T C -0.472 174.196 174.700 -0.054 0.000 0.982 747 T CA -0.257 61.818 62.100 -0.042 0.000 0.978 747 T CB 0.741 69.587 68.868 -0.037 0.000 0.930 747 T HN 0.376 nan 8.240 nan 0.000 0.447 748 L N 3.238 124.420 121.223 -0.069 0.000 2.356 748 L HA 0.541 4.881 4.340 -0.000 0.000 0.277 748 L C 0.137 176.922 176.870 -0.141 0.000 0.996 748 L CA -0.911 53.874 54.840 -0.093 0.000 0.822 748 L CB 1.888 43.891 42.059 -0.093 0.000 1.256 748 L HN 0.401 nan 8.230 nan 0.000 0.413 749 K N 4.486 124.810 120.400 -0.128 0.000 2.248 749 K HA 0.633 4.952 4.320 -0.000 0.000 0.281 749 K C -1.077 175.411 176.600 -0.188 0.000 1.054 749 K CA -0.329 55.867 56.287 -0.152 0.000 0.903 749 K CB 0.828 33.275 32.500 -0.088 0.000 1.077 749 K HN 0.516 nan 8.250 nan 0.000 0.474 750 I N 3.593 123.972 120.570 -0.318 0.000 2.569 750 I HA 0.312 4.482 4.170 -0.000 0.000 0.296 750 I C -0.582 175.438 176.117 -0.162 0.000 1.028 750 I CA -0.991 60.137 61.300 -0.288 0.000 1.082 750 I CB 2.135 39.851 38.000 -0.473 0.000 1.264 750 I HN 0.489 nan 8.210 nan 0.000 0.429 751 K N 5.318 125.695 120.400 -0.038 0.000 2.274 751 K HA 0.369 4.689 4.320 -0.000 0.000 0.262 751 K C -0.727 175.920 176.600 0.080 0.000 0.961 751 K CA -0.812 55.497 56.287 0.037 0.000 0.833 751 K CB 1.070 33.584 32.500 0.024 0.000 1.102 751 K HN 0.334 nan 8.250 nan 0.000 0.436 752 K N 3.402 123.877 120.400 0.125 0.000 2.401 752 K HA -0.022 4.298 4.320 -0.000 0.000 0.278 752 K C 0.154 176.791 176.600 0.061 0.000 1.018 752 K CA 0.075 56.427 56.287 0.109 0.000 0.981 752 K CB 0.841 33.393 32.500 0.087 0.000 0.933 752 K HN 0.729 nan 8.250 nan 0.000 0.477 753 Q N 0.570 120.401 119.800 0.052 0.000 2.454 753 Q HA 0.147 4.487 4.340 -0.000 0.000 0.247 753 Q C -0.006 176.009 176.000 0.025 0.000 1.028 753 Q CA -0.114 55.710 55.803 0.036 0.000 0.910 753 Q CB 0.295 29.054 28.738 0.035 0.000 1.276 753 Q HN 0.657 nan 8.270 nan 0.000 0.489 754 T N -1.885 112.681 114.554 0.021 0.000 2.844 754 T HA 0.269 4.619 4.350 -0.000 0.000 0.274 754 T C -0.402 174.304 174.700 0.011 0.000 0.991 754 T CA -0.534 61.575 62.100 0.014 0.000 0.983 754 T CB 0.588 69.465 68.868 0.015 0.000 1.310 754 T HN 0.695 nan 8.240 nan 0.000 0.596 755 D N 0.420 120.824 120.400 0.008 0.000 2.600 755 D HA 0.437 5.077 4.640 -0.000 0.000 0.226 755 D C -0.133 176.172 176.300 0.008 0.000 1.119 755 D CA -0.551 53.453 54.000 0.006 0.000 1.051 755 D CB -0.732 40.070 40.800 0.004 0.000 1.106 755 D HN 0.793 nan 8.370 nan 0.000 0.491 756 A N 2.120 124.946 122.820 0.010 0.000 2.252 756 A HA 0.436 4.756 4.320 -0.000 0.000 0.309 756 A C -0.166 177.424 177.584 0.009 0.000 1.285 756 A CA -0.805 51.239 52.037 0.010 0.000 0.900 756 A CB 0.731 19.739 19.000 0.013 0.000 1.157 756 A HN 0.508 nan 8.150 nan 0.000 0.536 757 Q N 2.630 122.434 119.800 0.008 0.000 2.353 757 Q HA 0.532 4.872 4.340 -0.000 0.000 0.268 757 Q C -2.487 173.517 176.000 0.007 0.000 1.045 757 Q CA -1.794 54.014 55.803 0.007 0.000 0.811 757 Q CB 1.380 30.121 28.738 0.006 0.000 1.305 757 Q HN 0.616 nan 8.270 nan 0.000 0.447 758 P HA 0.173 nan 4.420 nan 0.000 0.268 758 P C -1.666 175.637 177.300 0.005 0.000 1.204 758 P CA -0.063 63.041 63.100 0.007 0.000 0.768 758 P CB 0.831 32.535 31.700 0.007 0.000 0.842 759 A N 2.284 125.107 122.820 0.005 0.000 2.288 759 A HA 0.559 4.879 4.320 -0.000 0.000 0.320 759 A C 0.012 177.599 177.584 0.004 0.000 1.217 759 A CA -0.418 51.621 52.037 0.004 0.000 0.840 759 A CB 0.685 19.687 19.000 0.004 0.000 1.179 759 A HN 0.464 nan 8.150 nan 0.000 0.504 760 S N 1.121 116.823 115.700 0.003 0.000 2.541 760 S HA 0.742 5.212 4.470 -0.000 0.000 0.283 760 S C 0.415 175.016 174.600 0.003 0.000 1.196 760 S CA -0.114 58.088 58.200 0.003 0.000 1.062 760 S CB 1.177 64.379 63.200 0.003 0.000 1.009 760 S HN 1.262 nan 8.310 nan 0.000 0.502 761 S N 0.000 115.702 115.700 0.003 0.000 2.498 761 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 761 S CA 0.000 58.201 58.200 0.002 0.000 1.107 761 S CB 0.000 63.201 63.200 0.002 0.000 0.593 761 S HN 0.000 nan 8.310 nan 0.000 0.517