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 2jdq_1_D DATA FIRST_RESID 688 DATA SEQUENCE SAVLRGFLIL GKEDRRYGPA LSINELSNLA KGEKANVLIG QGDVVLVMKR DATA SEQUENCE KRDSXXXXXX QTATKRIRM 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 688 S HA 0.000 nan 4.470 nan 0.000 0.000 688 S C 0.000 174.619 174.600 0.031 0.000 0.000 688 S CA 0.000 58.210 58.200 0.016 0.000 0.000 688 S CB 0.000 63.206 63.200 0.010 0.000 0.000 689 A N 0.572 123.410 122.820 0.031 0.000 2.168 689 A HA 0.265 4.585 4.320 -0.000 0.000 0.215 689 A C 1.640 179.261 177.584 0.062 0.000 1.152 689 A CA 1.507 53.566 52.037 0.038 0.000 0.716 689 A CB -0.781 18.235 19.000 0.027 0.000 0.794 689 A HN 1.036 nan 8.150 nan 0.000 0.465 690 V N -0.546 119.416 119.914 0.079 0.000 2.446 690 V HA -0.101 4.019 4.120 -0.000 0.000 0.244 690 V C 2.342 178.591 176.094 0.257 0.000 1.039 690 V CA 1.270 63.656 62.300 0.143 0.000 1.045 690 V CB -0.583 31.300 31.823 0.100 0.000 0.681 690 V HN 0.556 nan 8.190 nan 0.000 0.459 691 L N 0.064 121.387 121.223 0.167 0.000 2.275 691 L HA -0.112 4.228 4.340 -0.000 0.000 0.215 691 L C 2.693 179.705 176.870 0.235 0.000 1.119 691 L CA 1.102 56.068 54.840 0.210 0.000 0.790 691 L CB -0.572 41.526 42.059 0.064 0.000 0.919 691 L HN 0.283 nan 8.230 nan 0.000 0.443 692 R N 0.701 121.284 120.500 0.139 0.000 2.154 692 R HA -0.201 4.139 4.340 -0.000 0.000 0.248 692 R C 1.814 178.143 176.300 0.049 0.000 1.155 692 R CA 1.682 57.828 56.100 0.078 0.000 0.979 692 R CB -0.424 29.902 30.300 0.044 0.000 0.869 692 R HN 0.423 nan 8.270 nan 0.000 0.452 693 G N -0.773 108.054 108.800 0.045 0.000 2.920 693 G HA2 0.048 4.008 3.960 -0.000 0.000 0.208 693 G HA3 0.048 4.008 3.960 -0.000 0.000 0.208 693 G C -0.203 174.388 174.900 -0.514 0.000 1.159 693 G CA -0.237 44.725 45.100 -0.230 0.000 0.784 693 G HN 0.113 nan 8.290 nan 0.000 0.535 694 F N -0.831 119.110 119.950 -0.015 0.000 2.551 694 F HA 0.524 5.051 4.527 -0.000 0.000 0.316 694 F C -0.349 175.438 175.800 -0.022 0.000 1.089 694 F CA -1.444 56.544 58.000 -0.020 0.000 0.915 694 F CB 2.172 41.159 39.000 -0.022 0.000 1.186 694 F HN -0.192 nan 8.300 nan 0.000 0.456 695 L N 4.345 125.642 121.223 0.124 0.000 2.276 695 L HA 0.538 4.878 4.340 -0.000 0.000 0.286 695 L C -0.611 176.300 176.870 0.069 0.000 1.061 695 L CA -0.348 54.532 54.840 0.066 0.000 0.807 695 L CB 0.388 42.460 42.059 0.021 0.000 1.177 695 L HN 0.460 nan 8.230 nan 0.000 0.429 696 I N 6.723 127.320 120.570 0.044 0.000 2.337 696 I HA 0.073 4.243 4.170 -0.000 0.000 0.291 696 I C 0.865 176.980 176.117 -0.002 0.000 1.046 696 I CA -0.030 61.279 61.300 0.016 0.000 1.324 696 I CB 0.943 38.949 38.000 0.010 0.000 1.409 696 I HN 0.744 nan 8.210 nan 0.000 0.494 697 L N 5.938 127.149 121.223 -0.021 0.000 2.354 697 L HA 0.355 4.695 4.340 -0.000 0.000 0.212 697 L C 1.135 177.991 176.870 -0.025 0.000 1.091 697 L CA 0.295 55.117 54.840 -0.031 0.000 0.828 697 L CB -0.133 41.887 42.059 -0.065 0.000 0.973 697 L HN 0.876 nan 8.230 nan 0.000 0.461 698 G N -0.927 107.859 108.800 -0.024 0.000 2.404 698 G HA2 0.087 4.047 3.960 -0.000 0.000 0.253 698 G HA3 0.087 4.047 3.960 -0.000 0.000 0.253 698 G C -1.382 173.509 174.900 -0.013 0.000 1.253 698 G CA -0.813 44.279 45.100 -0.014 0.000 0.917 698 G HN -0.186 nan 8.290 nan 0.000 0.480 699 K N 0.557 120.954 120.400 -0.004 0.000 2.120 699 K HA 0.339 4.659 4.320 -0.000 0.000 0.245 699 K C 0.424 177.026 176.600 0.003 0.000 1.024 699 K CA -0.375 55.911 56.287 -0.001 0.000 0.906 699 K CB 0.800 33.303 32.500 0.004 0.000 1.051 699 K HN 0.586 nan 8.250 nan 0.000 0.491 700 E N 1.618 121.822 120.200 0.006 0.000 2.608 700 E HA -0.182 4.168 4.350 -0.000 0.000 0.259 700 E C -0.911 175.715 176.600 0.045 0.000 0.951 700 E CA 0.468 56.879 56.400 0.019 0.000 0.945 700 E CB 0.365 30.075 29.700 0.017 0.000 0.916 700 E HN 0.310 nan 8.360 nan 0.000 0.477 701 D N 4.368 124.818 120.400 0.083 0.000 2.454 701 D HA 0.147 4.787 4.640 -0.000 0.000 0.247 701 D C 0.368 176.770 176.300 0.170 0.000 1.129 701 D CA -0.396 53.692 54.000 0.145 0.000 0.877 701 D CB 0.579 41.521 40.800 0.237 0.000 1.082 701 D HN 0.453 nan 8.370 nan 0.000 0.537 702 R N 1.936 122.488 120.500 0.088 0.000 2.293 702 R HA -0.000 4.340 4.340 -0.000 0.000 0.219 702 R C 1.648 177.961 176.300 0.023 0.000 1.091 702 R CA 0.588 56.721 56.100 0.055 0.000 1.004 702 R CB 0.290 30.606 30.300 0.026 0.000 0.865 702 R HN 0.326 nan 8.270 nan 0.000 0.469 703 R N -0.482 120.014 120.500 -0.007 0.000 2.241 703 R HA -0.129 4.211 4.340 -0.000 0.000 0.224 703 R C 0.602 176.719 176.300 -0.306 0.000 1.101 703 R CA 1.079 57.075 56.100 -0.173 0.000 0.995 703 R CB -0.001 30.132 30.300 -0.279 0.000 0.870 703 R HN 0.321 nan 8.270 nan 0.000 0.463 704 Y N 0.080 120.382 120.300 0.002 0.000 2.571 704 Y HA 0.271 4.822 4.550 0.000 0.000 0.275 704 Y C 1.123 177.023 175.900 0.001 0.000 1.179 704 Y CA 0.191 58.293 58.100 0.003 0.000 1.242 704 Y CB 0.644 39.107 38.460 0.005 0.000 1.126 704 Y HN 0.179 nan 8.280 nan 0.000 0.524 705 G N 1.080 109.926 108.800 0.076 0.000 2.756 705 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.678 705 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.678 705 G C -2.762 172.167 174.900 0.048 0.000 1.349 705 G CA -1.299 43.830 45.100 0.048 0.000 0.847 705 G HN 0.032 nan 8.290 nan 0.000 0.548 706 P HA 0.464 nan 4.420 nan 0.000 0.271 706 P C 0.334 177.644 177.300 0.016 0.000 1.233 706 P CA 0.576 63.687 63.100 0.019 0.000 0.789 706 P CB 0.375 32.081 31.700 0.010 0.000 0.951 707 A N 2.649 125.473 122.820 0.006 0.000 2.522 707 A HA 0.193 4.513 4.320 -0.000 0.000 0.256 707 A C 0.643 178.219 177.584 -0.014 0.000 1.086 707 A CA -0.148 51.886 52.037 -0.006 0.000 0.763 707 A CB -0.960 18.033 19.000 -0.012 0.000 1.024 707 A HN 0.483 nan 8.150 nan 0.000 0.502 708 L N 2.500 123.709 121.223 -0.023 0.000 2.472 708 L HA 0.252 4.592 4.340 -0.000 0.000 0.260 708 L C 1.368 178.211 176.870 -0.045 0.000 1.209 708 L CA -0.228 54.594 54.840 -0.031 0.000 0.817 708 L CB 0.811 42.846 42.059 -0.040 0.000 1.106 708 L HN 0.923 nan 8.230 nan 0.000 0.479 709 S N 0.569 116.245 115.700 -0.040 0.000 2.645 709 S HA 0.193 4.662 4.470 -0.000 0.000 0.266 709 S C 0.899 175.458 174.600 -0.068 0.000 1.258 709 S CA -0.576 57.598 58.200 -0.045 0.000 0.990 709 S CB 0.967 64.150 63.200 -0.029 0.000 0.967 709 S HN 0.609 nan 8.310 nan 0.000 0.556 710 I N 1.031 121.559 120.570 -0.070 0.000 2.676 710 I HA -0.124 4.046 4.170 -0.000 0.000 0.259 710 I C 1.299 177.378 176.117 -0.064 0.000 1.194 710 I CA 0.827 62.072 61.300 -0.092 0.000 1.473 710 I CB -0.316 37.639 38.000 -0.075 0.000 1.096 710 I HN 0.634 nan 8.210 nan 0.000 0.443 711 N N 0.711 119.389 118.700 -0.036 0.000 2.216 711 N HA -0.155 4.585 4.740 -0.000 0.000 0.183 711 N C 1.510 177.015 175.510 -0.009 0.000 1.017 711 N CA 1.016 54.057 53.050 -0.014 0.000 0.861 711 N CB -0.184 38.298 38.487 -0.008 0.000 0.986 711 N HN 0.341 nan 8.380 nan 0.000 0.428 712 E N 0.352 120.540 120.200 -0.020 0.000 2.338 712 E HA -0.013 4.337 4.350 -0.000 0.000 0.197 712 E C 1.576 178.172 176.600 -0.007 0.000 1.007 712 E CA 0.163 56.557 56.400 -0.010 0.000 0.849 712 E CB -0.051 29.641 29.700 -0.014 0.000 0.774 712 E HN 0.316 nan 8.360 nan 0.000 0.506 713 L N 0.904 122.101 121.223 -0.044 0.000 2.131 713 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 713 L C 2.473 179.420 176.870 0.127 0.000 1.092 713 L CA 1.367 56.171 54.840 -0.059 0.000 0.759 713 L CB -0.472 41.383 42.059 -0.339 0.000 0.903 713 L HN 0.263 nan 8.230 nan 0.000 0.435 714 S N -0.956 114.819 115.700 0.125 0.000 2.419 714 S HA -0.223 4.247 4.470 -0.000 0.000 0.235 714 S C 1.394 176.057 174.600 0.105 0.000 1.019 714 S CA 1.604 59.894 58.200 0.148 0.000 0.982 714 S CB -0.760 62.496 63.200 0.093 0.000 0.789 714 S HN 0.561 nan 8.310 nan 0.000 0.490 715 N N 0.838 119.583 118.700 0.075 0.000 2.461 715 N HA 0.198 4.938 4.740 -0.000 0.000 0.188 715 N C -0.144 175.405 175.510 0.065 0.000 1.134 715 N CA -0.228 52.855 53.050 0.056 0.000 0.878 715 N CB -0.093 38.416 38.487 0.037 0.000 0.972 715 N HN 0.288 nan 8.380 nan 0.000 0.456 716 L N 1.924 123.205 121.223 0.096 0.000 2.462 716 L HA 0.184 4.523 4.340 -0.000 0.000 0.272 716 L C 0.137 177.059 176.870 0.086 0.000 1.166 716 L CA -0.359 54.541 54.840 0.100 0.000 0.880 716 L CB 0.059 42.209 42.059 0.152 0.000 1.142 716 L HN -0.027 nan 8.230 nan 0.000 0.473 717 A N 5.390 128.248 122.820 0.062 0.000 2.546 717 A HA 0.116 4.436 4.320 -0.000 0.000 0.243 717 A C 0.413 178.021 177.584 0.040 0.000 1.063 717 A CA -0.214 51.850 52.037 0.044 0.000 0.757 717 A CB -0.365 18.659 19.000 0.039 0.000 0.991 717 A HN 0.780 nan 8.150 nan 0.000 0.503 718 K N 1.362 121.773 120.400 0.019 0.000 2.491 718 K HA 0.269 4.589 4.320 -0.000 0.000 0.279 718 K C 1.301 177.907 176.600 0.009 0.000 1.026 718 K CA 1.316 57.602 56.287 -0.000 0.000 1.070 718 K CB 0.072 32.563 32.500 -0.015 0.000 0.887 718 K HN 1.398 nan 8.250 nan 0.000 0.481 719 G N 1.885 110.689 108.800 0.007 0.000 2.234 719 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.235 719 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.235 719 G C -0.104 174.813 174.900 0.028 0.000 0.997 719 G CA 0.312 45.419 45.100 0.012 0.000 0.623 719 G HN 0.676 nan 8.290 nan 0.000 0.514 720 E N 0.318 120.543 120.200 0.041 0.000 2.267 720 E HA 0.775 5.125 4.350 -0.000 0.000 0.258 720 E C -0.312 176.306 176.600 0.030 0.000 1.074 720 E CA -1.021 55.414 56.400 0.059 0.000 0.915 720 E CB 1.236 30.987 29.700 0.086 0.000 1.186 720 E HN 0.274 nan 8.360 nan 0.000 0.439 721 K N -0.195 120.204 120.400 -0.002 0.000 2.259 721 K HA 0.741 5.061 4.320 -0.000 0.000 0.249 721 K C -1.198 175.345 176.600 -0.095 0.000 0.942 721 K CA -0.935 55.252 56.287 -0.166 0.000 0.816 721 K CB 2.138 34.300 32.500 -0.563 0.000 1.155 721 K HN 0.604 nan 8.250 nan 0.000 0.428 722 A N 2.046 124.809 122.820 -0.093 0.000 2.572 722 A HA 0.444 4.764 4.320 -0.000 0.000 0.295 722 A C -1.341 176.213 177.584 -0.050 0.000 1.072 722 A CA -1.022 51.005 52.037 -0.015 0.000 0.691 722 A CB 1.092 20.101 19.000 0.016 0.000 1.291 722 A HN 0.689 nan 8.150 nan 0.000 0.404 723 N N 0.191 118.887 118.700 -0.006 0.000 2.529 723 N HA 0.513 5.253 4.740 -0.000 0.000 0.278 723 N C -0.823 174.659 175.510 -0.047 0.000 1.146 723 N CA 0.071 53.108 53.050 -0.021 0.000 0.980 723 N CB 1.644 40.140 38.487 0.016 0.000 1.124 723 N HN 0.438 nan 8.380 nan 0.000 0.458 724 V N 1.623 121.496 119.914 -0.069 0.000 2.638 724 V HA 0.262 4.382 4.120 -0.000 0.000 0.306 724 V C -0.139 175.915 176.094 -0.068 0.000 1.052 724 V CA -1.004 61.241 62.300 -0.091 0.000 0.885 724 V CB 2.053 33.781 31.823 -0.158 0.000 0.999 724 V HN 0.423 nan 8.190 nan 0.000 0.424 725 L N 5.449 126.638 121.223 -0.057 0.000 2.363 725 L HA 0.337 4.677 4.340 -0.000 0.000 0.286 725 L C 0.959 177.798 176.870 -0.051 0.000 1.106 725 L CA 0.418 55.232 54.840 -0.043 0.000 0.859 725 L CB 0.131 42.170 42.059 -0.032 0.000 1.223 725 L HN 0.544 nan 8.230 nan 0.000 0.446 726 I N 3.659 124.200 120.570 -0.049 0.000 2.928 726 I HA 0.263 4.433 4.170 -0.000 0.000 0.266 726 I C 1.200 177.298 176.117 -0.032 0.000 1.234 726 I CA 0.806 62.078 61.300 -0.046 0.000 1.483 726 I CB -1.814 36.160 38.000 -0.042 0.000 1.097 726 I HN 0.704 nan 8.210 nan 0.000 0.455 727 G N -0.223 108.561 108.800 -0.026 0.000 2.324 727 G HA2 0.257 4.217 3.960 -0.000 0.000 0.293 727 G HA3 0.257 4.217 3.960 -0.000 0.000 0.293 727 G C -0.021 174.870 174.900 -0.016 0.000 1.297 727 G CA 0.006 45.095 45.100 -0.019 0.000 0.853 727 G HN 0.208 nan 8.290 nan 0.000 0.535 728 Q N -1.648 118.145 119.800 -0.012 0.000 2.547 728 Q HA -0.284 4.056 4.340 -0.000 0.000 0.463 728 Q C 1.414 177.408 176.000 -0.009 0.000 0.559 728 Q CA 2.450 58.248 55.803 -0.009 0.000 0.977 728 Q CB -1.498 27.236 28.738 -0.008 0.000 2.344 728 Q HN 2.138 nan 8.270 nan 0.000 1.049 729 G N 0.368 109.163 108.800 -0.008 0.000 4.044 729 G HA2 0.210 4.169 3.960 -0.000 0.000 0.297 729 G HA3 0.210 4.169 3.960 -0.000 0.000 0.297 729 G C -1.057 173.838 174.900 -0.009 0.000 1.101 729 G CA 0.233 45.328 45.100 -0.008 0.000 0.884 729 G HN 0.431 nan 8.290 nan 0.000 0.538 730 D N 1.500 121.893 120.400 -0.012 0.000 2.500 730 D HA 0.298 4.938 4.640 -0.000 0.000 0.219 730 D C -0.306 175.983 176.300 -0.019 0.000 1.137 730 D CA -0.103 53.889 54.000 -0.014 0.000 0.946 730 D CB 1.054 41.846 40.800 -0.014 0.000 1.022 730 D HN -0.079 nan 8.370 nan 0.000 0.518 731 V N 4.085 123.989 119.914 -0.017 0.000 2.370 731 V HA 0.390 4.510 4.120 -0.000 0.000 0.283 731 V C 0.499 176.581 176.094 -0.021 0.000 1.023 731 V CA -0.782 61.505 62.300 -0.021 0.000 0.857 731 V CB 1.418 33.233 31.823 -0.013 0.000 0.985 731 V HN 0.366 nan 8.190 nan 0.000 0.443 732 V N 3.651 123.545 119.914 -0.033 0.000 2.919 732 V HA 0.761 4.881 4.120 -0.000 0.000 0.316 732 V C -0.698 175.367 176.094 -0.047 0.000 1.077 732 V CA -1.134 61.146 62.300 -0.034 0.000 0.977 732 V CB 1.984 33.786 31.823 -0.035 0.000 1.039 732 V HN 0.631 nan 8.190 nan 0.000 0.441 733 L N 4.144 125.336 121.223 -0.051 0.000 2.289 733 L HA 0.835 5.175 4.340 -0.000 0.000 0.285 733 L C -0.143 176.678 176.870 -0.082 0.000 1.049 733 L CA 0.164 54.953 54.840 -0.085 0.000 0.804 733 L CB 1.370 43.360 42.059 -0.115 0.000 1.195 733 L HN 0.997 nan 8.230 nan 0.000 0.428 734 V N 3.101 122.964 119.914 -0.084 0.000 3.130 734 V HA 0.757 4.877 4.120 -0.000 0.000 0.310 734 V C -0.584 175.521 176.094 0.019 0.000 1.158 734 V CA -0.870 61.422 62.300 -0.014 0.000 1.029 734 V CB 1.900 33.723 31.823 0.000 0.000 1.057 734 V HN 0.998 nan 8.190 nan 0.000 0.436 735 M N 0.173 119.834 119.600 0.101 0.000 2.593 735 M HA 0.683 5.163 4.480 -0.000 0.000 0.290 735 M C -0.837 175.567 176.300 0.174 0.000 1.244 735 M CA -0.897 54.476 55.300 0.121 0.000 0.857 735 M CB 2.320 34.931 32.600 0.017 0.000 1.738 735 M HN 0.562 nan 8.290 nan 0.000 0.461 736 K N 1.131 121.559 120.400 0.047 0.000 2.382 736 K HA 0.190 4.510 4.320 -0.000 0.000 0.275 736 K C 0.576 177.062 176.600 -0.190 0.000 1.009 736 K CA 0.007 56.127 56.287 -0.278 0.000 0.970 736 K CB 0.972 33.311 32.500 -0.268 0.000 0.934 736 K HN 0.664 nan 8.250 nan 0.000 0.479 737 R N 1.779 122.128 120.500 -0.252 0.000 2.148 737 R HA -0.065 4.274 4.340 -0.000 0.000 0.223 737 R C 0.122 176.349 176.300 -0.121 0.000 1.088 737 R CA 1.007 57.019 56.100 -0.146 0.000 0.985 737 R CB 0.059 30.277 30.300 -0.137 0.000 0.880 737 R HN 0.363 nan 8.270 nan 0.000 0.451 738 K N 1.436 121.746 120.400 -0.151 0.000 2.276 738 K HA 0.190 4.510 4.320 -0.000 0.000 0.285 738 K C -0.445 176.108 176.600 -0.078 0.000 1.062 738 K CA 0.043 56.268 56.287 -0.103 0.000 0.918 738 K CB 1.091 33.526 32.500 -0.108 0.000 1.055 738 K HN -0.035 nan 8.250 nan 0.000 0.477 739 R N 2.060 122.529 120.500 -0.053 0.000 2.670 739 R HA 0.211 4.551 4.340 -0.000 0.000 0.289 739 R C -0.763 175.522 176.300 -0.025 0.000 0.965 739 R CA -1.009 55.070 56.100 -0.035 0.000 0.899 739 R CB 1.324 31.607 30.300 -0.028 0.000 1.173 739 R HN 0.682 nan 8.270 nan 0.000 0.456 740 D N 0.603 120.992 120.400 -0.017 0.000 2.549 740 D HA 0.270 4.910 4.640 -0.000 0.000 0.270 740 D C -0.112 176.183 176.300 -0.007 0.000 1.181 740 D CA -0.724 53.269 54.000 -0.012 0.000 1.070 740 D CB 0.268 41.062 40.800 -0.010 0.000 1.154 740 D HN 0.250 nan 8.370 nan 0.000 0.602 749 T N -1.204 113.350 114.554 0.000 0.000 2.841 749 T HA 0.775 5.124 4.350 -0.000 0.000 0.296 749 T C -0.793 173.908 174.700 0.000 0.000 1.166 749 T CA -0.363 61.737 62.100 0.000 0.000 1.007 749 T CB 1.881 70.749 68.868 0.000 0.000 1.253 749 T HN 0.313 nan 8.240 nan 0.000 0.511 750 A N 1.075 123.896 122.820 0.000 0.000 2.473 750 A HA 0.416 4.736 4.320 -0.000 0.000 0.282 750 A C 1.484 179.069 177.584 0.001 0.000 1.163 750 A CA 0.218 52.256 52.037 0.000 0.000 0.827 750 A CB -0.565 18.436 19.000 0.000 0.000 1.098 750 A HN 0.970 nan 8.150 nan 0.000 0.515 751 T N 1.943 116.497 114.554 0.001 0.000 2.962 751 T HA 0.012 4.362 4.350 -0.000 0.000 0.270 751 T C 0.825 175.526 174.700 0.001 0.000 1.088 751 T CA 1.585 63.685 62.100 0.001 0.000 1.127 751 T CB -0.351 68.518 68.868 0.001 0.000 0.883 751 T HN 0.722 nan 8.240 nan 0.000 0.493 752 K N 0.050 120.450 120.400 0.001 0.000 2.466 752 K HA 0.670 4.990 4.320 -0.000 0.000 0.260 752 K C -1.021 175.579 176.600 0.000 0.000 1.011 752 K CA -1.071 55.216 56.287 0.001 0.000 0.871 752 K CB 2.161 34.661 32.500 0.001 0.000 1.404 752 K HN 0.156 nan 8.250 nan 0.000 0.450 753 R N 0.328 120.829 120.500 0.000 0.000 2.716 753 R HA 0.560 4.900 4.340 -0.000 0.000 0.271 753 R C -1.260 175.040 176.300 0.000 0.000 1.028 753 R CA -0.954 55.146 56.100 0.000 0.000 0.883 753 R CB 0.670 30.971 30.300 0.000 0.000 1.250 753 R HN 0.437 nan 8.270 nan 0.000 0.465 754 I N 0.439 121.009 120.570 0.000 0.000 2.509 754 I HA 0.513 4.683 4.170 -0.000 0.000 0.293 754 I C -0.155 175.963 176.117 0.000 0.000 1.020 754 I CA -1.145 60.155 61.300 0.000 0.000 1.088 754 I CB 2.105 40.105 38.000 0.000 0.000 1.267 754 I HN 0.500 nan 8.210 nan 0.000 0.430 755 R N 6.156 126.656 120.500 0.000 0.000 2.410 755 R HA 0.768 5.108 4.340 -0.000 0.000 0.288 755 R C -0.945 175.355 176.300 0.000 0.000 1.051 755 R CA -0.157 55.943 56.100 0.000 0.000 1.021 755 R CB 1.030 31.330 30.300 0.000 0.000 1.032 755 R HN 0.710 nan 8.270 nan 0.000 0.481 756 M N 0.000 119.600 119.600 0.000 0.000 2.572 756 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 756 M CA 0.000 55.300 55.300 0.000 0.000 0.988 756 M CB 0.000 32.600 32.600 0.000 0.000 1.302 756 M HN 0.000 nan 8.290 nan 0.000 0.411