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 3ibw_1_B DATA FIRST_RESID 653 DATA SEQUENCE TDFLAGIRIV GEDKNGXTNQ ITGVISKFDT NIRTIVLNAK DGIFTCNLXI DATA SEQUENCE FVKNTDKLTT LXDKLRKVQG VFTVERL 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 653 T HA 0.000 nan 4.350 nan 0.000 0.000 653 T C 0.000 174.764 174.700 0.106 0.000 0.000 653 T CA 0.000 62.132 62.100 0.053 0.000 0.000 653 T CB 0.000 68.900 68.868 0.053 0.000 0.000 654 D N 1.884 122.283 120.400 -0.001 0.000 2.414 654 D HA 0.555 5.195 4.640 0.000 0.000 0.242 654 D C 0.049 176.330 176.300 -0.031 0.000 1.129 654 D CA 0.448 54.397 54.000 -0.084 0.000 0.885 654 D CB 0.433 41.108 40.800 -0.209 0.000 1.198 654 D HN 0.644 nan 8.370 nan 0.000 0.437 655 F N -0.302 119.608 119.950 -0.067 0.000 2.613 655 F HA 0.537 5.064 4.527 0.000 0.000 0.314 655 F C -1.108 174.762 175.800 0.117 0.000 1.075 655 F CA -1.728 56.257 58.000 -0.025 0.000 0.945 655 F CB 0.701 39.705 39.000 0.006 0.000 1.310 655 F HN 0.107 nan 8.300 nan 0.000 0.467 656 L N 2.750 124.201 121.223 0.380 0.000 2.331 656 L HA 0.779 5.119 4.340 0.000 0.000 0.278 656 L C -0.411 176.660 176.870 0.335 0.000 1.106 656 L CA -0.000 55.075 54.840 0.391 0.000 0.824 656 L CB 0.510 42.797 42.059 0.379 0.000 1.142 656 L HN 0.990 nan 8.230 nan 0.000 0.443 657 A N 3.318 126.257 122.820 0.198 0.000 2.454 657 A HA 0.888 5.208 4.320 0.000 0.000 0.302 657 A C -0.462 177.178 177.584 0.092 0.000 1.079 657 A CA -0.103 52.047 52.037 0.187 0.000 0.731 657 A CB 1.479 20.584 19.000 0.175 0.000 1.299 657 A HN 0.895 nan 8.150 nan 0.000 0.413 658 G N -0.068 108.780 108.800 0.080 0.000 2.495 658 G HA2 0.636 4.596 3.960 0.000 0.000 0.318 658 G HA3 0.636 4.596 3.960 0.000 0.000 0.318 658 G C -1.133 173.784 174.900 0.029 0.000 1.257 658 G CA -0.473 44.651 45.100 0.040 0.000 0.962 658 G HN 0.659 nan 8.290 nan 0.000 0.483 659 I N 0.449 121.025 120.570 0.010 0.000 2.582 659 I HA 0.514 4.684 4.170 0.000 0.000 0.292 659 I C -0.176 175.945 176.117 0.006 0.000 1.066 659 I CA -0.886 60.418 61.300 0.006 0.000 1.053 659 I CB 2.820 40.813 38.000 -0.010 0.000 1.241 659 I HN 0.441 nan 8.210 nan 0.000 0.421 660 R N 5.962 126.470 120.500 0.013 0.000 2.494 660 R HA 0.783 5.123 4.340 0.000 0.000 0.305 660 R C -1.799 174.522 176.300 0.036 0.000 0.959 660 R CA -0.477 55.631 56.100 0.014 0.000 0.864 660 R CB 1.383 31.690 30.300 0.012 0.000 1.159 660 R HN 0.569 nan 8.270 nan 0.000 0.446 661 I N 4.251 124.855 120.570 0.057 0.000 2.465 661 I HA 0.403 4.573 4.170 0.000 0.000 0.291 661 I C -0.890 175.313 176.117 0.143 0.000 1.014 661 I CA -0.852 60.519 61.300 0.117 0.000 1.093 661 I CB 2.275 40.399 38.000 0.206 0.000 1.267 661 I HN 0.268 nan 8.210 nan 0.000 0.431 662 V N 4.305 124.301 119.914 0.135 0.000 2.709 662 V HA 0.987 5.107 4.120 0.000 0.000 0.308 662 V C 0.156 176.230 176.094 -0.034 0.000 1.062 662 V CA -0.379 61.997 62.300 0.127 0.000 0.901 662 V CB 1.583 33.501 31.823 0.157 0.000 1.003 662 V HN 0.975 nan 8.190 nan 0.000 0.425 663 G N 2.916 111.571 108.800 -0.242 0.000 2.554 663 G HA2 0.604 4.564 3.960 0.000 0.000 0.306 663 G HA3 0.604 4.564 3.960 0.000 0.000 0.306 663 G C -1.434 172.940 174.900 -0.877 0.000 1.320 663 G CA -0.657 43.812 45.100 -1.051 0.000 0.800 663 G HN 0.763 nan 8.290 nan 0.000 0.481 664 E N -0.396 119.284 120.200 -0.866 0.000 2.249 664 E HA 0.421 4.771 4.350 0.000 0.000 0.280 664 E C -1.187 175.334 176.600 -0.132 0.000 1.016 664 E CA -0.660 55.595 56.400 -0.242 0.000 0.830 664 E CB 2.267 31.967 29.700 -0.001 0.000 1.081 664 E HN 0.227 nan 8.360 nan 0.000 0.395 665 D N 2.290 122.684 120.400 -0.009 0.000 2.551 665 D HA 0.204 4.844 4.640 0.000 0.000 0.223 665 D C -1.010 175.283 176.300 -0.012 0.000 1.144 665 D CA 0.127 54.136 54.000 0.014 0.000 1.025 665 D CB -0.403 40.446 40.800 0.082 0.000 1.085 665 D HN 0.532 nan 8.370 nan 0.000 0.506 666 K N 0.528 120.896 120.400 -0.053 0.000 2.464 666 K HA 0.679 4.999 4.320 0.000 0.000 0.253 666 K C 0.511 177.077 176.600 -0.055 0.000 0.933 666 K CA -0.371 55.894 56.287 -0.037 0.000 0.801 666 K CB 0.008 32.495 32.500 -0.020 0.000 1.271 666 K HN 0.704 nan 8.250 nan 0.000 0.430 667 N N -0.498 118.180 118.700 -0.037 0.000 2.754 667 N HA 0.315 5.055 4.740 0.000 0.000 0.248 667 N C 1.776 177.255 175.510 -0.052 0.000 1.093 667 N CA 1.592 54.618 53.050 -0.039 0.000 0.699 667 N CB -2.003 36.460 38.487 -0.040 0.000 1.016 667 N HN 2.800 nan 8.380 nan 0.000 0.552 671 N N 1.894 120.572 118.700 -0.036 0.000 2.188 671 N HA -0.042 4.698 4.740 0.000 0.000 0.184 671 N C 1.814 177.299 175.510 -0.041 0.000 1.018 671 N CA 1.136 54.172 53.050 -0.024 0.000 0.858 671 N CB -0.039 38.434 38.487 -0.022 0.000 0.989 671 N HN 0.525 nan 8.380 nan 0.000 0.426 672 Q N 0.355 120.108 119.800 -0.077 0.000 2.046 672 Q HA -0.020 4.320 4.340 0.000 0.000 0.200 672 Q C 2.075 178.026 176.000 -0.082 0.000 0.975 672 Q CA 0.713 56.468 55.803 -0.080 0.000 0.836 672 Q CB 0.060 28.734 28.738 -0.106 0.000 0.896 672 Q HN 0.303 nan 8.270 nan 0.000 0.428 673 I N 1.139 121.632 120.570 -0.127 0.000 2.179 673 I HA -0.230 3.940 4.170 0.000 0.000 0.242 673 I C 2.675 178.786 176.117 -0.011 0.000 1.088 673 I CA 1.992 63.236 61.300 -0.093 0.000 1.357 673 I CB -1.650 36.266 38.000 -0.141 0.000 1.051 673 I HN 0.348 nan 8.210 nan 0.000 0.409 674 T N -1.235 113.327 114.554 0.013 0.000 2.867 674 T HA -0.063 4.287 4.350 0.000 0.000 0.268 674 T C 2.045 176.755 174.700 0.018 0.000 1.057 674 T CA 1.164 63.282 62.100 0.029 0.000 1.136 674 T CB -1.088 67.802 68.868 0.036 0.000 0.874 674 T HN 0.355 nan 8.240 nan 0.000 0.466 675 G N 1.116 109.919 108.800 0.005 0.000 2.421 675 G HA2 -0.116 3.844 3.960 0.000 0.000 0.216 675 G HA3 -0.116 3.844 3.960 0.000 0.000 0.216 675 G C 1.644 176.558 174.900 0.024 0.000 1.171 675 G CA 0.858 45.964 45.100 0.010 0.000 0.775 675 G HN 0.467 nan 8.290 nan 0.000 0.543 676 V N 1.179 121.102 119.914 0.016 0.000 2.295 676 V HA -0.160 3.960 4.120 0.000 0.000 0.246 676 V C 2.810 178.943 176.094 0.065 0.000 1.049 676 V CA 1.666 63.988 62.300 0.036 0.000 1.024 676 V CB -0.385 31.437 31.823 -0.003 0.000 0.648 676 V HN 0.395 nan 8.190 nan 0.000 0.447 677 I N 0.902 121.493 120.570 0.034 0.000 2.226 677 I HA -0.223 3.947 4.170 0.000 0.000 0.245 677 I C 2.657 178.823 176.117 0.082 0.000 1.100 677 I CA 1.812 63.137 61.300 0.042 0.000 1.374 677 I CB -0.493 37.518 38.000 0.017 0.000 1.057 677 I HN 0.476 nan 8.210 nan 0.000 0.413 678 S N 0.652 116.388 115.700 0.060 0.000 2.383 678 S HA -0.142 4.328 4.470 0.000 0.000 0.227 678 S C 1.954 176.594 174.600 0.066 0.000 1.026 678 S CA 0.749 58.981 58.200 0.053 0.000 0.981 678 S CB -0.352 62.867 63.200 0.031 0.000 0.818 678 S HN 0.383 nan 8.310 nan 0.000 0.472 679 K N -0.142 120.305 120.400 0.078 0.000 2.288 679 K HA 0.183 4.503 4.320 0.000 0.000 0.201 679 K C 0.300 176.949 176.600 0.083 0.000 1.048 679 K CA 0.146 56.473 56.287 0.066 0.000 0.956 679 K CB -0.139 32.396 32.500 0.059 0.000 0.746 679 K HN 0.402 nan 8.250 nan 0.000 0.461 680 F N 2.041 121.986 119.950 -0.007 0.000 2.450 680 F HA -0.039 4.488 4.527 0.000 0.000 0.339 680 F C 0.714 176.510 175.800 -0.007 0.000 1.146 680 F CA -0.622 57.374 58.000 -0.007 0.000 1.267 680 F CB 0.623 39.618 39.000 -0.007 0.000 1.178 680 F HN -0.093 nan 8.300 nan 0.000 0.585 681 D N 2.999 123.075 120.400 -0.539 0.000 2.545 681 D HA 0.140 4.780 4.640 0.000 0.000 0.227 681 D C -0.638 175.682 176.300 0.034 0.000 1.150 681 D CA 0.265 54.109 54.000 -0.259 0.000 1.046 681 D CB -0.530 40.039 40.800 -0.384 0.000 1.098 681 D HN 0.598 nan 8.370 nan 0.000 0.502 682 T N -0.191 114.449 114.554 0.144 0.000 2.843 682 T HA 0.377 4.727 4.350 0.000 0.000 0.302 682 T C -0.632 174.123 174.700 0.092 0.000 1.232 682 T CA -1.208 60.985 62.100 0.156 0.000 1.009 682 T CB 1.333 70.328 68.868 0.212 0.000 1.254 682 T HN 0.050 nan 8.240 nan 0.000 0.504 683 N N 1.060 119.809 118.700 0.082 0.000 2.558 683 N HA 0.356 5.096 4.740 0.000 0.000 0.242 683 N C -0.670 174.800 175.510 -0.067 0.000 0.979 683 N CA -0.941 52.131 53.050 0.038 0.000 0.931 683 N CB -0.007 38.558 38.487 0.129 0.000 1.122 683 N HN 0.709 nan 8.380 nan 0.000 0.508 684 I N 3.620 124.154 120.570 -0.060 0.000 2.598 684 I HA 0.024 4.194 4.170 0.000 0.000 0.284 684 I C 1.657 177.670 176.117 -0.172 0.000 1.140 684 I CA -0.046 61.198 61.300 -0.094 0.000 1.420 684 I CB 0.711 38.681 38.000 -0.049 0.000 1.387 684 I HN 0.355 nan 8.210 nan 0.000 0.553 685 R N 3.333 123.699 120.500 -0.224 0.000 2.191 685 R HA 0.258 4.598 4.340 0.000 0.000 0.196 685 R C -0.066 176.141 176.300 -0.155 0.000 0.991 685 R CA 0.606 56.543 56.100 -0.271 0.000 1.075 685 R CB 0.429 30.480 30.300 -0.414 0.000 1.040 685 R HN 0.577 nan 8.270 nan 0.000 0.526 686 T N 0.928 115.413 114.554 -0.116 0.000 2.982 686 T HA 0.571 4.921 4.350 0.000 0.000 0.321 686 T C -0.648 174.017 174.700 -0.059 0.000 1.229 686 T CA -0.468 61.586 62.100 -0.077 0.000 1.044 686 T CB 2.406 71.234 68.868 -0.066 0.000 1.184 686 T HN -0.080 nan 8.240 nan 0.000 0.477 687 I N 2.064 122.605 120.570 -0.049 0.000 2.499 687 I HA 0.539 4.709 4.170 0.000 0.000 0.288 687 I C -0.995 175.093 176.117 -0.049 0.000 1.048 687 I CA -1.045 60.230 61.300 -0.043 0.000 1.062 687 I CB 2.251 40.233 38.000 -0.030 0.000 1.238 687 I HN 0.309 nan 8.210 nan 0.000 0.426 688 V N 7.370 127.246 119.914 -0.062 0.000 2.340 688 V HA 0.408 4.528 4.120 0.000 0.000 0.277 688 V C -0.531 175.491 176.094 -0.120 0.000 1.017 688 V CA -0.403 61.851 62.300 -0.076 0.000 0.820 688 V CB 1.810 33.592 31.823 -0.067 0.000 1.028 688 V HN 0.496 nan 8.190 nan 0.000 0.436 689 L N 5.113 126.256 121.223 -0.132 0.000 2.362 689 L HA 0.723 5.063 4.340 0.000 0.000 0.275 689 L C -0.808 175.933 176.870 -0.215 0.000 0.998 689 L CA -0.135 54.568 54.840 -0.228 0.000 0.820 689 L CB 2.019 43.991 42.059 -0.146 0.000 1.270 689 L HN 0.639 nan 8.230 nan 0.000 0.415 690 N N 3.481 121.990 118.700 -0.319 0.000 2.287 690 N HA 0.769 5.509 4.740 0.000 0.000 0.289 690 N C -1.552 173.828 175.510 -0.217 0.000 1.066 690 N CA -0.494 52.436 53.050 -0.200 0.000 0.841 690 N CB 2.312 40.713 38.487 -0.143 0.000 1.599 690 N HN 0.649 nan 8.380 nan 0.000 0.476 691 A N 1.962 124.738 122.820 -0.073 0.000 2.466 691 A HA 0.621 4.941 4.320 0.000 0.000 0.291 691 A C -0.914 176.680 177.584 0.018 0.000 1.234 691 A CA -0.640 51.408 52.037 0.017 0.000 0.752 691 A CB 0.145 19.228 19.000 0.138 0.000 1.153 691 A HN 0.704 nan 8.150 nan 0.000 0.458 692 K N 1.028 121.435 120.400 0.011 0.000 2.508 692 K HA 0.630 4.950 4.320 0.000 0.000 0.260 692 K C -1.017 175.597 176.600 0.023 0.000 0.949 692 K CA -0.792 55.503 56.287 0.013 0.000 0.834 692 K CB 1.404 33.903 32.500 -0.001 0.000 1.365 692 K HN 0.153 nan 8.250 nan 0.000 0.437 693 D N 1.185 121.599 120.400 0.024 0.000 2.737 693 D HA -0.210 4.430 4.640 0.000 0.000 0.233 693 D C 0.843 177.168 176.300 0.042 0.000 1.155 693 D CA 2.061 56.079 54.000 0.029 0.000 0.667 693 D CB -1.274 39.541 40.800 0.024 0.000 1.060 693 D HN 1.174 nan 8.370 nan 0.000 0.427 694 G N -1.277 107.551 108.800 0.046 0.000 2.184 694 G HA2 -0.308 3.652 3.960 0.000 0.000 0.264 694 G HA3 -0.308 3.652 3.960 0.000 0.000 0.264 694 G C 0.255 175.201 174.900 0.077 0.000 0.975 694 G CA 0.465 45.600 45.100 0.058 0.000 0.642 694 G HN 0.475 nan 8.290 nan 0.000 0.536 695 I N 0.001 120.617 120.570 0.077 0.000 2.474 695 I HA 0.655 4.825 4.170 0.000 0.000 0.294 695 I C -0.435 175.737 176.117 0.092 0.000 1.005 695 I CA -1.765 59.590 61.300 0.091 0.000 1.113 695 I CB 1.466 39.523 38.000 0.094 0.000 1.289 695 I HN 0.070 nan 8.210 nan 0.000 0.436 696 F N 5.321 125.220 119.950 -0.085 0.000 2.458 696 F HA 0.649 5.176 4.527 0.000 0.000 0.336 696 F C -0.180 175.574 175.800 -0.077 0.000 1.114 696 F CA -0.242 57.703 58.000 -0.091 0.000 0.987 696 F CB 1.538 40.457 39.000 -0.135 0.000 1.130 696 F HN 0.533 nan 8.300 nan 0.000 0.458 697 T N 2.850 116.969 114.554 -0.724 0.000 2.916 697 T HA 0.585 4.935 4.350 0.000 0.000 0.298 697 T C -1.417 172.835 174.700 -0.747 0.000 1.031 697 T CA -0.845 60.948 62.100 -0.511 0.000 0.993 697 T CB 0.956 69.685 68.868 -0.231 0.000 1.045 697 T HN 0.879 nan 8.240 nan 0.000 0.454 698 C N 3.756 122.792 119.300 -0.440 0.000 2.607 698 C HA 0.676 5.136 4.460 0.000 0.000 0.350 698 C C -1.468 173.459 174.990 -0.105 0.000 1.101 698 C CA -0.620 58.224 59.018 -0.289 0.000 1.282 698 C CB 0.191 27.819 27.740 -0.187 0.000 1.825 698 C HN 0.965 nan 8.230 nan 0.000 0.460 699 N N 4.092 122.738 118.700 -0.090 0.000 2.424 699 N HA 0.714 5.454 4.740 0.000 0.000 0.271 699 N C -0.630 174.856 175.510 -0.040 0.000 0.985 699 N CA -0.226 52.795 53.050 -0.049 0.000 0.921 699 N CB 1.802 40.261 38.487 -0.046 0.000 1.149 699 N HN 0.784 nan 8.380 nan 0.000 0.492 703 F N 4.060 123.972 119.950 -0.063 0.000 2.410 703 F HA 0.708 5.235 4.527 0.000 0.000 0.349 703 F C 0.381 176.083 175.800 -0.165 0.000 1.117 703 F CA -0.970 56.965 58.000 -0.109 0.000 1.104 703 F CB 1.800 40.762 39.000 -0.064 0.000 1.122 703 F HN 0.415 nan 8.300 nan 0.000 0.483 704 V N 1.460 121.278 119.914 -0.159 0.000 2.769 704 V HA 0.537 4.657 4.120 0.000 0.000 0.312 704 V C 0.651 176.541 176.094 -0.341 0.000 1.061 704 V CA -1.163 60.986 62.300 -0.251 0.000 0.931 704 V CB 1.985 33.603 31.823 -0.341 0.000 1.010 704 V HN 0.665 nan 8.190 nan 0.000 0.433 705 K N 1.852 122.164 120.400 -0.146 0.000 2.057 705 K HA 0.039 4.359 4.320 0.000 0.000 0.206 705 K C 0.395 176.981 176.600 -0.023 0.000 1.050 705 K CA 2.040 58.281 56.287 -0.077 0.000 0.935 705 K CB -0.057 32.432 32.500 -0.018 0.000 0.715 705 K HN 1.036 nan 8.250 nan 0.000 0.439 706 N N -3.438 115.260 118.700 -0.003 0.000 3.106 706 N HA 0.098 4.838 4.740 0.000 0.000 0.253 706 N C 0.006 175.652 175.510 0.227 0.000 1.506 706 N CA -0.677 52.492 53.050 0.198 0.000 0.876 706 N CB 0.699 39.276 38.487 0.150 0.000 1.452 706 N HN -0.324 nan 8.380 nan 0.000 0.542 707 T N -1.116 113.640 114.554 0.336 0.000 2.867 707 T HA -0.140 4.210 4.350 0.000 0.000 0.268 707 T C 0.885 175.680 174.700 0.160 0.000 1.057 707 T CA 1.818 64.088 62.100 0.282 0.000 1.136 707 T CB -0.543 68.446 68.868 0.201 0.000 0.874 707 T HN 0.710 nan 8.240 nan 0.000 0.466 708 D N 1.172 121.650 120.400 0.131 0.000 2.117 708 D HA -0.112 4.528 4.640 0.000 0.000 0.197 708 D C 2.176 178.555 176.300 0.132 0.000 0.987 708 D CA 1.071 55.136 54.000 0.108 0.000 0.829 708 D CB 0.014 40.868 40.800 0.090 0.000 0.961 708 D HN 0.093 nan 8.370 nan 0.000 0.460 709 K N -0.151 120.340 120.400 0.152 0.000 2.057 709 K HA -0.120 4.200 4.320 0.000 0.000 0.207 709 K C 2.167 178.869 176.600 0.169 0.000 1.049 709 K CA 0.534 56.974 56.287 0.255 0.000 0.931 709 K CB -0.700 31.932 32.500 0.220 0.000 0.714 709 K HN 0.252 nan 8.250 nan 0.000 0.440 710 L N 1.694 122.963 121.223 0.077 0.000 2.017 710 L HA -0.186 4.154 4.340 0.000 0.000 0.208 710 L C 2.374 179.227 176.870 -0.029 0.000 1.073 710 L CA 2.449 57.291 54.840 0.004 0.000 0.745 710 L CB -1.179 40.920 42.059 0.068 0.000 0.894 710 L HN 0.363 nan 8.230 nan 0.000 0.432 711 T N -5.228 109.341 114.554 0.026 0.000 2.867 711 T HA -0.139 4.211 4.350 0.000 0.000 0.268 711 T C 1.769 176.458 174.700 -0.017 0.000 1.057 711 T CA 1.571 63.677 62.100 0.010 0.000 1.136 711 T CB -1.082 67.809 68.868 0.039 0.000 0.874 711 T HN 0.361 nan 8.240 nan 0.000 0.466 712 T N 2.033 116.594 114.554 0.012 0.000 2.746 712 T HA 0.110 4.461 4.350 0.000 0.000 0.267 712 T C 0.928 175.537 174.700 -0.152 0.000 1.039 712 T CA 0.596 62.716 62.100 0.034 0.000 1.142 712 T CB -0.510 68.495 68.868 0.228 0.000 0.866 712 T HN 0.321 nan 8.240 nan 0.000 0.444 716 K N 0.801 121.168 120.400 -0.055 0.000 2.057 716 K HA 0.012 4.332 4.320 0.000 0.000 0.207 716 K C 2.060 178.629 176.600 -0.051 0.000 1.049 716 K CA 1.202 57.466 56.287 -0.038 0.000 0.931 716 K CB -0.025 32.454 32.500 -0.034 0.000 0.714 716 K HN 0.266 nan 8.250 nan 0.000 0.440 717 L N 0.543 121.720 121.223 -0.076 0.000 2.083 717 L HA -0.159 4.181 4.340 0.000 0.000 0.209 717 L C 2.413 179.250 176.870 -0.054 0.000 1.083 717 L CA 1.148 55.947 54.840 -0.069 0.000 0.752 717 L CB -0.333 41.684 42.059 -0.069 0.000 0.899 717 L HN 0.135 nan 8.230 nan 0.000 0.433 718 R N 0.292 120.769 120.500 -0.037 0.000 2.152 718 R HA -0.134 4.206 4.340 0.000 0.000 0.232 718 R C 1.914 178.202 176.300 -0.020 0.000 1.117 718 R CA 0.961 57.050 56.100 -0.019 0.000 0.981 718 R CB -0.121 30.176 30.300 -0.005 0.000 0.870 718 R HN 0.354 nan 8.270 nan 0.000 0.451 719 K N 0.269 120.654 120.400 -0.025 0.000 2.459 719 K HA 0.075 4.395 4.320 0.000 0.000 0.193 719 K C 0.110 176.689 176.600 -0.035 0.000 1.030 719 K CA 0.110 56.385 56.287 -0.021 0.000 1.026 719 K CB 0.506 32.999 32.500 -0.013 0.000 0.809 719 K HN -0.078 nan 8.250 nan 0.000 0.504 720 V N 2.617 122.496 119.914 -0.058 0.000 2.572 720 V HA -0.030 4.090 4.120 0.000 0.000 0.291 720 V C 0.431 176.469 176.094 -0.092 0.000 1.039 720 V CA -0.314 61.935 62.300 -0.086 0.000 1.055 720 V CB 1.024 32.770 31.823 -0.129 0.000 0.969 720 V HN 0.295 nan 8.190 nan 0.000 0.482 721 Q N 3.290 123.041 119.800 -0.083 0.000 2.286 721 Q HA 0.320 4.660 4.340 0.000 0.000 0.290 721 Q C 1.175 177.106 176.000 -0.115 0.000 1.049 721 Q CA 1.067 56.827 55.803 -0.071 0.000 0.923 721 Q CB 0.274 28.980 28.738 -0.054 0.000 1.183 721 Q HN 1.124 nan 8.270 nan 0.000 0.383 722 G N 2.265 111.011 108.800 -0.091 0.000 2.232 722 G HA2 -0.240 3.720 3.960 0.000 0.000 0.226 722 G HA3 -0.240 3.720 3.960 0.000 0.000 0.226 722 G C -0.128 174.584 174.900 -0.314 0.000 0.996 722 G CA -0.063 44.939 45.100 -0.163 0.000 0.626 722 G HN 0.617 nan 8.290 nan 0.000 0.509 723 V N 2.886 122.669 119.914 -0.219 0.000 2.521 723 V HA 0.410 4.530 4.120 0.000 0.000 0.286 723 V C 1.517 177.604 176.094 -0.012 0.000 1.034 723 V CA 0.228 62.405 62.300 -0.205 0.000 1.045 723 V CB 0.530 32.285 31.823 -0.114 0.000 0.974 723 V HN 0.200 nan 8.190 nan 0.000 0.480 724 F N 2.104 122.066 119.950 0.021 0.000 2.188 724 F HA 0.121 4.648 4.527 -0.000 0.000 0.289 724 F C 1.436 177.248 175.800 0.019 0.000 1.082 724 F CA 0.683 58.695 58.000 0.020 0.000 1.282 724 F CB -0.578 38.440 39.000 0.030 0.000 1.060 724 F HN 0.594 nan 8.300 nan 0.000 0.493 725 T N -1.935 112.750 114.554 0.218 0.000 2.900 725 T HA 0.732 5.082 4.350 0.000 0.000 0.303 725 T C -1.210 173.538 174.700 0.081 0.000 1.142 725 T CA -0.817 61.359 62.100 0.127 0.000 1.007 725 T CB 2.236 71.178 68.868 0.124 0.000 1.156 725 T HN -0.223 nan 8.240 nan 0.000 0.490 726 V N 1.861 121.807 119.914 0.053 0.000 2.524 726 V HA 0.562 4.682 4.120 0.000 0.000 0.297 726 V C -0.631 175.481 176.094 0.029 0.000 1.035 726 V CA -0.627 61.694 62.300 0.034 0.000 0.867 726 V CB 1.429 33.259 31.823 0.011 0.000 1.004 726 V HN 1.009 nan 8.190 nan 0.000 0.426 727 E N 2.923 123.141 120.200 0.029 0.000 2.343 727 E HA 0.538 4.889 4.350 0.000 0.000 0.270 727 E C -0.838 175.776 176.600 0.023 0.000 0.895 727 E CA -1.095 55.321 56.400 0.026 0.000 0.767 727 E CB 3.074 32.792 29.700 0.030 0.000 1.248 727 E HN 0.537 nan 8.360 nan 0.000 0.440 728 R N 2.424 122.939 120.500 0.026 0.000 2.390 728 R HA 0.333 4.673 4.340 0.000 0.000 0.291 728 R C -0.539 175.780 176.300 0.032 0.000 1.070 728 R CA -0.189 55.930 56.100 0.033 0.000 1.014 728 R CB 0.447 30.773 30.300 0.043 0.000 1.007 728 R HN 0.442 nan 8.270 nan 0.000 0.466 729 L N 0.000 121.243 121.223 0.034 0.000 0.000 729 L HA 0.000 4.340 4.340 0.000 0.000 0.000 729 L CA 0.000 54.858 54.840 0.030 0.000 0.000 729 L CB 0.000 42.073 42.059 0.023 0.000 0.000 729 L HN 0.000 nan 8.230 nan 0.000 0.000