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 3kvq_1_A DATA FIRST_RESID 667 DATA SEQUENCE PTITGNLENQ TTSIGESIEV ScTASXXXXP QIMWFKDNET LVEDSGIVLK DATA SEQUENCE DGNRNLTIRR VRKEDEGLYT cQACXXXXCA KVEAFFIIEG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 667 P C 0.000 177.291 177.300 -0.015 0.000 1.155 667 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 667 P CB 0.000 31.691 31.700 -0.015 0.000 0.726 668 T N 1.532 116.078 114.554 -0.013 0.000 3.250 668 T HA 0.445 4.795 4.350 0.001 0.000 0.391 668 T C 0.282 174.975 174.700 -0.010 0.000 1.502 668 T CA -0.221 61.873 62.100 -0.010 0.000 1.320 668 T CB 0.219 69.084 68.868 -0.005 0.000 1.102 668 T HN 0.003 nan 8.240 nan 0.000 0.610 669 I N 3.258 123.818 120.570 -0.017 0.000 2.575 669 I HA 0.356 4.527 4.170 0.001 0.000 0.285 669 I C 1.176 177.291 176.117 -0.004 0.000 1.085 669 I CA -0.043 61.246 61.300 -0.019 0.000 1.403 669 I CB 1.014 38.992 38.000 -0.038 0.000 1.409 669 I HN 0.480 nan 8.210 nan 0.000 0.557 670 T N 1.886 116.443 114.554 0.006 0.000 2.864 670 T HA 0.850 5.200 4.350 0.001 0.000 0.289 670 T C -0.234 174.486 174.700 0.033 0.000 1.082 670 T CA -0.215 61.896 62.100 0.018 0.000 1.009 670 T CB 1.850 70.729 68.868 0.018 0.000 1.234 670 T HN 1.273 nan 8.240 nan 0.000 0.526 671 G N 1.704 110.530 108.800 0.043 0.000 2.675 671 G HA2 -0.031 3.930 3.960 0.001 0.000 0.686 671 G HA3 -0.031 3.930 3.960 0.001 0.000 0.686 671 G C -0.159 174.790 174.900 0.081 0.000 1.215 671 G CA -0.262 44.875 45.100 0.062 0.000 0.777 671 G HN 1.615 nan 8.290 nan 0.000 0.638 672 N N -0.213 118.539 118.700 0.087 0.000 2.780 672 N HA 0.159 4.900 4.740 0.001 0.000 0.250 672 N C 0.488 176.081 175.510 0.137 0.000 1.409 672 N CA 0.004 53.109 53.050 0.091 0.000 0.965 672 N CB 0.217 38.743 38.487 0.065 0.000 1.314 672 N HN 0.717 nan 8.380 nan 0.000 0.526 673 L N 0.469 121.793 121.223 0.168 0.000 2.385 673 L HA 0.301 4.642 4.340 0.001 0.000 0.285 673 L C -0.352 176.634 176.870 0.194 0.000 1.125 673 L CA 0.202 55.182 54.840 0.233 0.000 0.890 673 L CB -0.483 41.728 42.059 0.253 0.000 1.251 673 L HN 0.233 nan 8.230 nan 0.000 0.445 674 E N 2.540 122.869 120.200 0.215 0.000 2.343 674 E HA 0.395 4.746 4.350 0.001 0.000 0.270 674 E C -0.673 176.080 176.600 0.255 0.000 0.895 674 E CA -1.086 55.424 56.400 0.184 0.000 0.767 674 E CB 1.177 30.950 29.700 0.122 0.000 1.248 674 E HN 0.432 nan 8.360 nan 0.000 0.440 675 N N 2.901 121.741 118.700 0.232 0.000 2.345 675 N HA -0.043 4.698 4.740 0.001 0.000 0.243 675 N C -0.626 175.025 175.510 0.235 0.000 1.246 675 N CA 0.730 53.952 53.050 0.286 0.000 0.863 675 N CB 0.309 38.928 38.487 0.221 0.000 1.096 675 N HN 0.475 nan 8.380 nan 0.000 0.446 676 Q N -1.562 118.405 119.800 0.278 0.000 2.721 676 Q HA 0.399 4.740 4.340 0.001 0.000 0.282 676 Q C -1.780 174.270 176.000 0.083 0.000 0.932 676 Q CA -0.973 54.896 55.803 0.111 0.000 0.816 676 Q CB 0.634 29.353 28.738 -0.031 0.000 1.506 676 Q HN 0.407 nan 8.270 nan 0.000 0.399 677 T N 1.257 115.828 114.554 0.028 0.000 2.829 677 T HA 0.794 5.145 4.350 0.001 0.000 0.280 677 T C -0.782 173.900 174.700 -0.030 0.000 0.999 677 T CA -0.546 61.572 62.100 0.030 0.000 0.983 677 T CB 1.687 70.581 68.868 0.043 0.000 0.968 677 T HN 0.619 nan 8.240 nan 0.000 0.446 678 T N 1.244 115.779 114.554 -0.031 0.000 2.956 678 T HA 0.475 4.826 4.350 0.001 0.000 0.312 678 T C -0.346 174.338 174.700 -0.026 0.000 1.151 678 T CA -0.891 61.175 62.100 -0.057 0.000 1.024 678 T CB 1.638 70.439 68.868 -0.112 0.000 1.140 678 T HN 0.512 nan 8.240 nan 0.000 0.473 679 S N 1.921 117.605 115.700 -0.027 0.000 2.545 679 S HA 0.398 4.869 4.470 0.001 0.000 0.275 679 S C 0.612 175.202 174.600 -0.018 0.000 1.299 679 S CA -0.783 57.408 58.200 -0.014 0.000 1.048 679 S CB 0.262 63.453 63.200 -0.014 0.000 0.938 679 S HN 0.754 nan 8.310 nan 0.000 0.496 680 I N 2.562 123.129 120.570 -0.006 0.000 2.948 680 I HA 0.200 4.370 4.170 0.001 0.000 0.303 680 I C 1.279 177.388 176.117 -0.013 0.000 1.224 680 I CA 1.595 62.892 61.300 -0.005 0.000 1.442 680 I CB -0.073 37.930 38.000 0.005 0.000 1.328 680 I HN 0.934 nan 8.210 nan 0.000 0.578 681 G N 4.296 113.087 108.800 -0.016 0.000 2.189 681 G HA2 -0.266 3.695 3.960 0.001 0.000 0.267 681 G HA3 -0.266 3.695 3.960 0.001 0.000 0.267 681 G C 0.329 175.211 174.900 -0.030 0.000 0.975 681 G CA 0.568 45.656 45.100 -0.020 0.000 0.644 681 G HN 0.750 nan 8.290 nan 0.000 0.537 682 E N -0.257 119.920 120.200 -0.039 0.000 3.262 682 E HA 0.633 4.984 4.350 0.001 0.000 0.257 682 E C -0.177 176.381 176.600 -0.071 0.000 1.195 682 E CA -0.394 55.975 56.400 -0.052 0.000 1.160 682 E CB 0.775 30.443 29.700 -0.054 0.000 1.416 682 E HN 0.135 nan 8.360 nan 0.000 0.630 683 S N -0.119 115.528 115.700 -0.088 0.000 2.532 683 S HA 0.531 5.001 4.470 0.001 0.000 0.301 683 S C -0.471 174.032 174.600 -0.161 0.000 1.083 683 S CA -0.572 57.561 58.200 -0.112 0.000 1.025 683 S CB 0.772 63.915 63.200 -0.095 0.000 1.056 683 S HN 0.242 nan 8.310 nan 0.000 0.494 684 I N 2.218 122.662 120.570 -0.211 0.000 2.465 684 I HA 0.375 4.546 4.170 0.001 0.000 0.291 684 I C -0.466 175.503 176.117 -0.246 0.000 1.014 684 I CA -0.310 60.808 61.300 -0.302 0.000 1.093 684 I CB 1.780 39.477 38.000 -0.505 0.000 1.267 684 I HN 0.517 nan 8.210 nan 0.000 0.431 685 E N 6.699 126.776 120.200 -0.204 0.000 2.235 685 E HA 0.484 4.834 4.350 0.001 0.000 0.252 685 E C -1.067 175.466 176.600 -0.112 0.000 0.886 685 E CA -0.509 55.804 56.400 -0.143 0.000 0.767 685 E CB 2.421 32.064 29.700 -0.095 0.000 1.205 685 E HN 0.423 nan 8.360 nan 0.000 0.421 686 V N -0.436 119.422 119.914 -0.093 0.000 3.155 686 V HA 0.870 4.991 4.120 0.001 0.000 0.313 686 V C -0.388 175.770 176.094 0.107 0.000 1.162 686 V CA -0.846 61.472 62.300 0.030 0.000 1.048 686 V CB 1.979 33.877 31.823 0.126 0.000 1.092 686 V HN 0.633 nan 8.190 nan 0.000 0.447 687 S N -0.547 115.282 115.700 0.214 0.000 2.533 687 S HA 0.708 5.178 4.470 0.001 0.000 0.271 687 S C -0.946 173.824 174.600 0.283 0.000 1.143 687 S CA -0.657 57.718 58.200 0.291 0.000 0.891 687 S CB 0.970 64.268 63.200 0.164 0.000 1.105 687 S HN 1.124 nan 8.310 nan 0.000 0.468 688 c N 1.587 120.362 118.600 0.292 0.000 2.411 688 c HA 0.906 5.477 4.570 0.001 0.000 0.330 688 c C 0.352 174.483 174.090 0.069 0.000 1.224 688 c CA -0.261 56.121 56.329 0.088 0.000 1.770 688 c CB 1.325 43.765 42.510 -0.117 0.000 2.297 688 c HN 0.959 nan 8.230 nan 0.000 0.507 689 T N 2.017 116.592 114.554 0.034 0.000 2.881 689 T HA 0.669 5.019 4.350 0.001 0.000 0.291 689 T C -0.402 174.301 174.700 0.005 0.000 0.990 689 T CA -0.053 62.063 62.100 0.027 0.000 0.976 689 T CB 0.849 69.739 68.868 0.037 0.000 0.970 689 T HN 0.932 nan 8.240 nan 0.000 0.438 690 A N 3.305 126.123 122.820 -0.003 0.000 2.295 690 A HA 0.842 5.162 4.320 0.001 0.000 0.318 690 A C 0.551 178.134 177.584 -0.002 0.000 1.134 690 A CA -0.535 51.496 52.037 -0.010 0.000 0.827 690 A CB 0.715 19.702 19.000 -0.021 0.000 1.136 690 A HN 0.947 nan 8.150 nan 0.000 0.493 697 Q N 0.238 120.041 119.800 0.006 0.000 2.296 697 Q HA 0.557 4.898 4.340 0.001 0.000 0.262 697 Q C 0.194 176.193 176.000 -0.002 0.000 0.981 697 Q CA -0.150 55.658 55.803 0.010 0.000 0.905 697 Q CB -0.005 28.742 28.738 0.015 0.000 1.186 697 Q HN 0.384 nan 8.270 nan 0.000 0.399 698 I N 3.075 123.642 120.570 -0.005 0.000 2.395 698 I HA 0.365 4.536 4.170 0.001 0.000 0.289 698 I C -0.051 176.037 176.117 -0.050 0.000 1.023 698 I CA -0.388 60.879 61.300 -0.055 0.000 1.350 698 I CB 1.172 39.136 38.000 -0.060 0.000 1.409 698 I HN 0.665 nan 8.210 nan 0.000 0.507 699 M N 5.627 125.164 119.600 -0.106 0.000 2.535 699 M HA 0.380 4.860 4.480 0.001 0.000 0.314 699 M C -1.336 174.834 176.300 -0.217 0.000 1.153 699 M CA -0.497 54.751 55.300 -0.086 0.000 0.924 699 M CB 2.041 34.640 32.600 -0.001 0.000 1.710 699 M HN 0.429 nan 8.290 nan 0.000 0.451 700 W N 1.699 122.846 121.300 -0.256 0.000 2.666 700 W HA 0.677 5.337 4.660 0.001 0.000 0.334 700 W C -1.206 175.025 176.519 -0.479 0.000 1.051 700 W CA -0.107 57.153 57.345 -0.142 0.000 1.224 700 W CB 1.437 30.872 29.460 -0.042 0.000 1.405 700 W HN 0.387 nan 8.180 nan 0.000 0.513 701 F N 1.881 121.973 119.950 0.237 0.000 2.577 701 F HA 0.514 5.041 4.527 0.001 0.000 0.318 701 F C 0.012 175.787 175.800 -0.043 0.000 1.065 701 F CA -1.434 56.612 58.000 0.077 0.000 0.929 701 F CB 1.959 40.960 39.000 0.002 0.000 1.237 701 F HN -0.016 nan 8.300 nan 0.000 0.468 702 K N 1.683 122.079 120.400 -0.006 0.000 2.463 702 K HA 0.216 4.536 4.320 0.001 0.000 0.255 702 K C -1.208 175.270 176.600 -0.203 0.000 0.942 702 K CA -0.443 55.630 56.287 -0.357 0.000 0.814 702 K CB 1.105 33.278 32.500 -0.544 0.000 1.122 702 K HN 0.751 nan 8.250 nan 0.000 0.425 703 D N 3.312 123.575 120.400 -0.229 0.000 2.697 703 D HA -0.198 4.442 4.640 0.001 0.000 0.235 703 D C -0.709 175.570 176.300 -0.034 0.000 1.167 703 D CA 1.254 55.190 54.000 -0.107 0.000 0.656 703 D CB -1.206 39.536 40.800 -0.095 0.000 1.025 703 D HN 0.951 nan 8.370 nan 0.000 0.419 704 N N -0.361 118.333 118.700 -0.010 0.000 2.716 704 N HA -0.257 4.484 4.740 0.001 0.000 0.250 704 N C -0.298 175.283 175.510 0.119 0.000 1.033 704 N CA 1.535 54.591 53.050 0.010 0.000 0.727 704 N CB -0.236 38.216 38.487 -0.060 0.000 0.950 704 N HN 0.614 nan 8.380 nan 0.000 0.541 705 E N -1.420 118.905 120.200 0.207 0.000 2.416 705 E HA 0.361 4.712 4.350 0.001 0.000 0.273 705 E C -0.660 176.060 176.600 0.201 0.000 0.935 705 E CA -0.804 55.724 56.400 0.212 0.000 0.784 705 E CB 1.347 31.092 29.700 0.075 0.000 1.301 705 E HN 0.038 nan 8.360 nan 0.000 0.454 706 T N 1.560 116.161 114.554 0.079 0.000 2.930 706 T HA 0.056 4.406 4.350 0.001 0.000 0.306 706 T C -0.045 174.593 174.700 -0.104 0.000 1.045 706 T CA -0.263 61.737 62.100 -0.166 0.000 1.134 706 T CB 0.166 68.945 68.868 -0.149 0.000 0.961 706 T HN 0.196 nan 8.240 nan 0.000 0.545 707 L N 5.741 126.878 121.223 -0.143 0.000 2.565 707 L HA 0.138 4.479 4.340 0.001 0.000 0.275 707 L C -0.114 176.730 176.870 -0.043 0.000 1.137 707 L CA 0.165 54.975 54.840 -0.050 0.000 0.915 707 L CB -0.281 41.777 42.059 -0.001 0.000 1.232 707 L HN 0.462 nan 8.230 nan 0.000 0.473 708 V N 5.960 125.857 119.914 -0.028 0.000 2.416 708 V HA -0.002 4.119 4.120 0.001 0.000 0.267 708 V C 0.952 177.034 176.094 -0.019 0.000 1.007 708 V CA -0.330 61.957 62.300 -0.022 0.000 1.102 708 V CB -0.986 30.829 31.823 -0.013 0.000 1.035 708 V HN 0.702 nan 8.190 nan 0.000 0.473 709 E N 3.920 124.104 120.200 -0.027 0.000 2.481 709 E HA 0.193 4.544 4.350 0.001 0.000 0.263 709 E C -0.228 176.359 176.600 -0.021 0.000 0.992 709 E CA 0.460 56.842 56.400 -0.029 0.000 0.938 709 E CB 0.585 30.265 29.700 -0.033 0.000 0.933 709 E HN 0.996 nan 8.360 nan 0.000 0.453 710 D N -0.814 119.573 120.400 -0.022 0.000 2.596 710 D HA 0.050 4.691 4.640 0.001 0.000 0.262 710 D C 0.519 176.806 176.300 -0.021 0.000 1.210 710 D CA -0.459 53.531 54.000 -0.017 0.000 0.873 710 D CB 0.659 41.453 40.800 -0.010 0.000 1.408 710 D HN 0.189 nan 8.370 nan 0.000 0.441 711 S N -0.343 115.346 115.700 -0.018 0.000 2.423 711 S HA -0.137 4.334 4.470 0.001 0.000 0.238 711 S C 1.729 176.314 174.600 -0.026 0.000 1.028 711 S CA 1.560 59.747 58.200 -0.021 0.000 1.000 711 S CB -1.060 62.131 63.200 -0.016 0.000 0.797 711 S HN 0.706 nan 8.310 nan 0.000 0.487 712 G N -0.053 108.731 108.800 -0.027 0.000 3.088 712 G HA2 0.395 4.355 3.960 0.001 0.000 0.217 712 G HA3 0.395 4.355 3.960 0.001 0.000 0.217 712 G C 0.348 175.219 174.900 -0.048 0.000 1.159 712 G CA -0.295 44.785 45.100 -0.034 0.000 0.760 712 G HN 0.555 nan 8.290 nan 0.000 0.550 713 I N 1.519 122.060 120.570 -0.048 0.000 2.382 713 I HA 0.358 4.529 4.170 0.001 0.000 0.286 713 I C -1.059 175.011 176.117 -0.079 0.000 1.002 713 I CA -0.738 60.520 61.300 -0.070 0.000 1.135 713 I CB 2.377 40.345 38.000 -0.053 0.000 1.288 713 I HN -0.300 nan 8.210 nan 0.000 0.448 714 V N 7.448 127.301 119.914 -0.101 0.000 2.443 714 V HA 0.397 4.517 4.120 0.001 0.000 0.293 714 V C -0.048 175.976 176.094 -0.117 0.000 1.021 714 V CA -0.529 61.719 62.300 -0.088 0.000 0.848 714 V CB 2.040 33.821 31.823 -0.070 0.000 0.998 714 V HN 0.508 nan 8.190 nan 0.000 0.424 715 L N 4.682 125.846 121.223 -0.099 0.000 2.292 715 L HA 0.578 4.918 4.340 0.001 0.000 0.284 715 L C 0.018 176.869 176.870 -0.032 0.000 1.065 715 L CA -0.228 54.561 54.840 -0.085 0.000 0.806 715 L CB 1.363 43.389 42.059 -0.055 0.000 1.175 715 L HN 0.572 nan 8.230 nan 0.000 0.431 716 K N 1.224 121.617 120.400 -0.012 0.000 2.395 716 K HA 0.299 4.620 4.320 0.001 0.000 0.247 716 K C -0.899 175.723 176.600 0.038 0.000 0.973 716 K CA -0.701 55.591 56.287 0.008 0.000 0.828 716 K CB 1.383 33.880 32.500 -0.004 0.000 1.272 716 K HN 0.483 nan 8.250 nan 0.000 0.439 717 D N 1.556 121.976 120.400 0.032 0.000 2.990 717 D HA -0.136 4.505 4.640 0.001 0.000 0.245 717 D C 0.302 176.635 176.300 0.055 0.000 1.120 717 D CA 1.779 55.802 54.000 0.039 0.000 0.838 717 D CB -1.101 39.723 40.800 0.039 0.000 1.000 717 D HN 0.859 nan 8.370 nan 0.000 0.420 718 G N 2.047 110.877 108.800 0.050 0.000 2.198 718 G HA2 -0.390 3.570 3.960 0.001 0.000 0.260 718 G HA3 -0.390 3.570 3.960 0.001 0.000 0.260 718 G C 0.785 175.738 174.900 0.088 0.000 1.025 718 G CA 0.663 45.797 45.100 0.056 0.000 0.769 718 G HN 1.088 nan 8.290 nan 0.000 0.507 719 N N -2.107 116.659 118.700 0.110 0.000 2.741 719 N HA -0.181 4.559 4.740 0.001 0.000 0.251 719 N C 1.488 177.193 175.510 0.325 0.000 1.112 719 N CA 1.741 54.908 53.050 0.195 0.000 0.750 719 N CB -0.979 37.637 38.487 0.215 0.000 1.119 719 N HN 0.809 nan 8.380 nan 0.000 0.561 720 R N -0.426 120.209 120.500 0.225 0.000 2.127 720 R HA 0.135 4.475 4.340 0.001 0.000 0.217 720 R C -0.059 176.423 176.300 0.304 0.000 1.074 720 R CA 0.580 56.838 56.100 0.264 0.000 0.991 720 R CB 0.070 30.457 30.300 0.146 0.000 0.895 720 R HN 0.181 nan 8.270 nan 0.000 0.450 721 N N 1.416 120.212 118.700 0.159 0.000 2.422 721 N HA 0.131 4.872 4.740 0.001 0.000 0.266 721 N C -1.231 174.236 175.510 -0.072 0.000 1.007 721 N CA -0.326 52.763 53.050 0.066 0.000 0.941 721 N CB 1.769 40.267 38.487 0.020 0.000 1.115 721 N HN -0.040 nan 8.380 nan 0.000 0.492 722 L N 2.082 123.171 121.223 -0.224 0.000 2.296 722 L HA 0.534 4.875 4.340 0.001 0.000 0.286 722 L C -0.450 176.248 176.870 -0.286 0.000 1.023 722 L CA 0.008 54.573 54.840 -0.458 0.000 0.812 722 L CB 1.395 42.823 42.059 -1.052 0.000 1.223 722 L HN 0.373 nan 8.230 nan 0.000 0.421 723 T N 6.452 120.869 114.554 -0.229 0.000 2.848 723 T HA 0.626 4.976 4.350 0.001 0.000 0.285 723 T C -0.460 174.143 174.700 -0.162 0.000 0.995 723 T CA -0.205 61.790 62.100 -0.174 0.000 0.970 723 T CB 1.064 69.860 68.868 -0.121 0.000 0.976 723 T HN 0.444 nan 8.240 nan 0.000 0.441 724 I N 3.173 123.647 120.570 -0.160 0.000 2.418 724 I HA 0.486 4.656 4.170 0.001 0.000 0.287 724 I C 0.133 176.188 176.117 -0.104 0.000 1.008 724 I CA -0.893 60.333 61.300 -0.123 0.000 1.104 724 I CB 1.729 39.653 38.000 -0.125 0.000 1.264 724 I HN 0.309 nan 8.210 nan 0.000 0.438 725 R N 4.965 125.420 120.500 -0.075 0.000 2.532 725 R HA 0.592 4.932 4.340 0.001 0.000 0.295 725 R C -0.302 175.969 176.300 -0.047 0.000 0.968 725 R CA -0.980 55.083 56.100 -0.062 0.000 0.916 725 R CB 1.430 31.698 30.300 -0.053 0.000 1.124 725 R HN 0.508 nan 8.270 nan 0.000 0.463 726 R N 0.159 120.632 120.500 -0.043 0.000 3.267 726 R HA -0.136 4.204 4.340 0.001 0.000 0.254 726 R C 0.087 176.370 176.300 -0.027 0.000 0.993 726 R CA 0.482 56.563 56.100 -0.031 0.000 0.670 726 R CB -1.857 28.429 30.300 -0.024 0.000 1.125 726 R HN 0.540 nan 8.270 nan 0.000 0.434 727 V N -0.448 119.445 119.914 -0.036 0.000 2.694 727 V HA 0.164 4.284 4.120 0.001 0.000 0.306 727 V C 1.129 177.219 176.094 -0.006 0.000 1.054 727 V CA 0.159 62.444 62.300 -0.025 0.000 1.161 727 V CB 0.693 32.490 31.823 -0.043 0.000 0.916 727 V HN 0.483 nan 8.190 nan 0.000 0.490 728 R N 2.464 122.970 120.500 0.010 0.000 2.960 728 R HA 0.631 4.971 4.340 0.001 0.000 0.249 728 R C 0.720 177.041 176.300 0.034 0.000 1.192 728 R CA -1.021 55.089 56.100 0.018 0.000 1.035 728 R CB 0.889 31.198 30.300 0.015 0.000 1.234 728 R HN 0.432 nan 8.270 nan 0.000 0.493 729 K N 0.616 121.037 120.400 0.035 0.000 2.032 729 K HA -0.140 4.180 4.320 0.001 0.000 0.209 729 K C 1.285 177.917 176.600 0.054 0.000 1.048 729 K CA 2.067 58.383 56.287 0.048 0.000 0.927 729 K CB -0.264 32.262 32.500 0.043 0.000 0.712 729 K HN 0.640 nan 8.250 nan 0.000 0.441 730 E N 0.854 121.080 120.200 0.043 0.000 2.492 730 E HA -0.160 4.191 4.350 0.001 0.000 0.204 730 E C 0.596 177.229 176.600 0.055 0.000 1.073 730 E CA 1.032 57.456 56.400 0.040 0.000 0.887 730 E CB -0.173 29.543 29.700 0.028 0.000 0.813 730 E HN 0.345 nan 8.360 nan 0.000 0.562 731 D N 0.278 120.729 120.400 0.084 0.000 2.339 731 D HA -0.027 4.613 4.640 0.001 0.000 0.217 731 D C 0.170 176.597 176.300 0.211 0.000 1.050 731 D CA 0.164 54.261 54.000 0.161 0.000 0.856 731 D CB 0.055 40.940 40.800 0.142 0.000 0.922 731 D HN 0.314 nan 8.370 nan 0.000 0.518 732 E N 0.349 120.612 120.200 0.104 0.000 2.313 732 E HA 0.436 4.787 4.350 0.001 0.000 0.276 732 E C 0.246 176.751 176.600 -0.159 0.000 1.031 732 E CA -0.294 56.136 56.400 0.050 0.000 0.857 732 E CB 0.781 30.541 29.700 0.100 0.000 1.040 732 E HN 0.126 nan 8.360 nan 0.000 0.408 733 G N 2.557 110.982 108.800 -0.625 0.000 2.345 733 G HA2 0.151 4.112 3.960 0.001 0.000 0.285 733 G HA3 0.151 4.112 3.960 0.001 0.000 0.285 733 G C -2.014 172.217 174.900 -1.115 0.000 1.297 733 G CA -0.769 43.830 45.100 -0.835 0.000 0.875 733 G HN 0.553 nan 8.290 nan 0.000 0.506 734 L N 0.415 121.258 121.223 -0.634 0.000 2.287 734 L HA 0.821 5.162 4.340 0.001 0.000 0.287 734 L C -1.384 175.246 176.870 -0.400 0.000 1.022 734 L CA -0.836 53.816 54.840 -0.313 0.000 0.814 734 L CB 0.848 42.933 42.059 0.042 0.000 1.217 734 L HN 0.523 nan 8.230 nan 0.000 0.420 735 Y N 2.879 122.990 120.300 -0.315 0.000 2.335 735 Y HA 0.597 5.147 4.550 0.001 0.000 0.338 735 Y C 0.160 176.070 175.900 0.016 0.000 0.977 735 Y CA -0.546 57.449 58.100 -0.176 0.000 1.114 735 Y CB 2.136 40.326 38.460 -0.449 0.000 1.182 735 Y HN 0.524 nan 8.280 nan 0.000 0.463 736 T N 2.667 117.374 114.554 0.256 0.000 2.807 736 T HA 0.414 4.765 4.350 0.001 0.000 0.279 736 T C -0.838 173.909 174.700 0.078 0.000 0.993 736 T CA -0.737 61.453 62.100 0.150 0.000 0.970 736 T CB 0.408 69.319 68.868 0.071 0.000 0.950 736 T HN 0.761 nan 8.240 nan 0.000 0.441 737 c N 3.359 121.801 118.600 -0.264 0.000 2.298 737 c HA 0.767 5.337 4.570 0.001 0.000 0.323 737 c C -0.259 173.626 174.090 -0.341 0.000 1.284 737 c CA -0.848 55.039 56.329 -0.736 0.000 1.577 737 c CB -0.134 41.434 42.510 -1.571 0.000 2.249 737 c HN 0.969 nan 8.230 nan 0.000 0.497 738 Q N 2.876 122.560 119.800 -0.195 0.000 2.312 738 Q HA 0.696 5.037 4.340 0.001 0.000 0.263 738 Q C -0.623 175.329 176.000 -0.079 0.000 0.995 738 Q CA -0.325 55.430 55.803 -0.080 0.000 0.853 738 Q CB 1.870 30.632 28.738 0.039 0.000 1.300 738 Q HN 1.053 nan 8.270 nan 0.000 0.448 739 A N 2.975 125.754 122.820 -0.069 0.000 2.303 739 A HA 0.660 4.981 4.320 0.001 0.000 0.320 739 A C -1.058 176.511 177.584 -0.025 0.000 1.192 739 A CA -0.507 51.503 52.037 -0.046 0.000 0.821 739 A CB 0.845 19.816 19.000 -0.048 0.000 1.188 739 A HN 0.882 nan 8.150 nan 0.000 0.492 746 A N 4.504 127.300 122.820 -0.040 0.000 2.313 746 A HA 1.010 5.330 4.320 0.001 0.000 0.323 746 A C -0.852 176.695 177.584 -0.062 0.000 1.133 746 A CA -0.503 51.507 52.037 -0.045 0.000 0.847 746 A CB 1.451 20.428 19.000 -0.037 0.000 1.308 746 A HN 0.773 nan 8.150 nan 0.000 0.475 747 K N -0.393 119.969 120.400 -0.062 0.000 2.562 747 K HA 0.605 4.926 4.320 0.001 0.000 0.267 747 K C -2.023 174.542 176.600 -0.059 0.000 0.938 747 K CA -0.459 55.782 56.287 -0.077 0.000 0.840 747 K CB 2.577 35.029 32.500 -0.080 0.000 1.390 747 K HN 0.498 nan 8.250 nan 0.000 0.428 748 V N 1.940 121.816 119.914 -0.065 0.000 2.876 748 V HA 0.440 4.560 4.120 0.001 0.000 0.312 748 V C -0.945 175.148 176.094 -0.002 0.000 1.085 748 V CA -0.850 61.436 62.300 -0.023 0.000 0.945 748 V CB 2.078 33.896 31.823 -0.008 0.000 1.017 748 V HN 0.755 nan 8.190 nan 0.000 0.428 749 E N 1.857 122.076 120.200 0.032 0.000 2.227 749 E HA 0.852 5.202 4.350 0.001 0.000 0.268 749 E C -0.768 175.893 176.600 0.101 0.000 0.907 749 E CA -0.799 55.635 56.400 0.058 0.000 0.786 749 E CB 2.587 32.312 29.700 0.042 0.000 1.191 749 E HN 0.876 nan 8.360 nan 0.000 0.411 750 A N 2.129 125.014 122.820 0.109 0.000 2.547 750 A HA 0.545 4.866 4.320 0.001 0.000 0.297 750 A C -1.866 175.772 177.584 0.091 0.000 1.056 750 A CA -0.630 51.499 52.037 0.153 0.000 0.688 750 A CB 0.870 20.012 19.000 0.237 0.000 1.282 750 A HN 0.566 nan 8.150 nan 0.000 0.400 751 F N 2.146 122.150 119.950 0.090 0.000 2.421 751 F HA 0.769 5.296 4.527 0.001 0.000 0.337 751 F C -1.228 174.756 175.800 0.306 0.000 1.105 751 F CA -0.637 57.424 58.000 0.103 0.000 1.049 751 F CB 0.945 40.002 39.000 0.095 0.000 1.139 751 F HN 0.417 nan 8.300 nan 0.000 0.479 752 F N 6.745 126.576 119.950 -0.199 0.000 2.402 752 F HA 0.454 4.981 4.527 0.001 0.000 0.355 752 F C -0.242 175.574 175.800 0.028 0.000 1.123 752 F CA -1.627 56.349 58.000 -0.040 0.000 1.021 752 F CB 1.006 39.931 39.000 -0.126 0.000 1.160 752 F HN 0.197 nan 8.300 nan 0.000 0.451 753 I N 4.904 125.695 120.570 0.368 0.000 2.331 753 I HA 0.251 4.422 4.170 0.001 0.000 0.292 753 I C -0.317 175.896 176.117 0.159 0.000 0.998 753 I CA -0.382 61.099 61.300 0.302 0.000 1.267 753 I CB 0.921 39.086 38.000 0.275 0.000 1.386 753 I HN 0.224 nan 8.210 nan 0.000 0.476 754 I N 6.735 127.383 120.570 0.131 0.000 2.269 754 I HA 0.254 4.425 4.170 0.001 0.000 0.293 754 I C 0.750 176.905 176.117 0.063 0.000 1.106 754 I CA -0.154 61.189 61.300 0.072 0.000 1.248 754 I CB -0.479 37.557 38.000 0.060 0.000 1.444 754 I HN 0.665 nan 8.210 nan 0.000 0.497 755 E N 3.359 123.588 120.200 0.048 0.000 2.585 755 E HA 0.472 4.823 4.350 0.001 0.000 0.256 755 E C 0.733 177.348 176.600 0.026 0.000 1.383 755 E CA 0.508 56.930 56.400 0.038 0.000 1.029 755 E CB 0.511 30.228 29.700 0.028 0.000 1.044 755 E HN 0.775 nan 8.360 nan 0.000 0.595 756 G N 0.000 108.813 108.800 0.021 0.000 5.446 756 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 756 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 756 G CA 0.000 45.109 45.100 0.015 0.000 0.502 756 G HN 0.000 nan 8.290 nan 0.000 0.925