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_E DATA FIRST_RESID 686 DATA SEQUENCE VESAVLRGFL ILGKEDRRYG PALSINELSN LAKGEKANVL IGQGDVVLVM DATA SEQUENCE KRKRDSXXXX XXXTATKRIR MA 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 686 V HA 0.000 nan 4.120 nan 0.000 0.000 686 V C 0.000 176.095 176.094 0.001 0.000 0.000 686 V CA 0.000 62.302 62.300 0.003 0.000 0.000 686 V CB 0.000 31.822 31.823 -0.001 0.000 0.000 687 E N 1.838 122.035 120.200 -0.005 0.000 2.033 687 E HA -0.120 4.230 4.350 0.000 0.000 0.189 687 E C 2.020 178.618 176.600 -0.003 0.000 0.979 687 E CA 1.932 58.324 56.400 -0.014 0.000 0.802 687 E CB 0.035 29.723 29.700 -0.020 0.000 0.763 687 E HN 0.828 nan 8.360 nan 0.000 0.449 688 S N 0.274 115.977 115.700 0.006 0.000 2.453 688 S HA 0.059 4.529 4.470 0.000 0.000 0.231 688 S C 2.063 176.683 174.600 0.034 0.000 1.005 688 S CA 0.619 58.830 58.200 0.018 0.000 0.949 688 S CB 0.141 63.349 63.200 0.014 0.000 0.774 688 S HN 0.361 nan 8.310 nan 0.000 0.510 689 A N 1.381 124.219 122.820 0.030 0.000 2.015 689 A HA 0.137 4.457 4.320 0.000 0.000 0.219 689 A C 2.259 179.882 177.584 0.065 0.000 1.163 689 A CA 1.395 53.455 52.037 0.038 0.000 0.646 689 A CB -0.723 18.293 19.000 0.027 0.000 0.806 689 A HN 0.437 nan 8.150 nan 0.000 0.448 690 V N -0.225 119.732 119.914 0.072 0.000 2.331 690 V HA -0.118 4.002 4.120 0.000 0.000 0.242 690 V C 2.415 178.652 176.094 0.238 0.000 1.034 690 V CA 1.437 63.817 62.300 0.134 0.000 1.027 690 V CB -0.685 31.170 31.823 0.054 0.000 0.667 690 V HN 0.540 nan 8.190 nan 0.000 0.457 691 L N 0.189 121.488 121.223 0.126 0.000 2.265 691 L HA -0.157 4.183 4.340 0.000 0.000 0.215 691 L C 2.667 179.657 176.870 0.200 0.000 1.117 691 L CA 1.315 56.251 54.840 0.161 0.000 0.782 691 L CB -0.669 41.410 42.059 0.032 0.000 0.914 691 L HN 0.350 nan 8.230 nan 0.000 0.441 692 R N 0.942 121.520 120.500 0.129 0.000 2.140 692 R HA -0.201 4.139 4.340 0.000 0.000 0.250 692 R C 1.781 178.127 176.300 0.077 0.000 1.150 692 R CA 1.823 57.974 56.100 0.084 0.000 0.966 692 R CB -0.470 29.861 30.300 0.053 0.000 0.869 692 R HN 0.368 nan 8.270 nan 0.000 0.445 693 G N -0.952 107.906 108.800 0.096 0.000 3.262 693 G HA2 0.128 4.088 3.960 0.000 0.000 0.228 693 G HA3 0.128 4.088 3.960 0.000 0.000 0.228 693 G C -0.558 174.156 174.900 -0.310 0.000 1.197 693 G CA -0.381 44.664 45.100 -0.093 0.000 0.819 693 G HN 0.134 nan 8.290 nan 0.000 0.531 694 F N -0.506 119.435 119.950 -0.015 0.000 2.547 694 F HA 0.423 4.950 4.527 0.000 0.000 0.316 694 F C -0.419 175.368 175.800 -0.022 0.000 1.121 694 F CA -1.278 56.710 58.000 -0.021 0.000 0.911 694 F CB 2.302 41.289 39.000 -0.022 0.000 1.179 694 F HN -0.172 nan 8.300 nan 0.000 0.443 695 L N 5.173 126.466 121.223 0.117 0.000 2.281 695 L HA 0.495 4.835 4.340 0.000 0.000 0.285 695 L C -0.465 176.446 176.870 0.068 0.000 1.074 695 L CA -0.202 54.677 54.840 0.065 0.000 0.817 695 L CB 0.172 42.243 42.059 0.019 0.000 1.168 695 L HN 0.444 nan 8.230 nan 0.000 0.434 696 I N 6.779 127.377 120.570 0.046 0.000 2.379 696 I HA 0.038 4.208 4.170 0.000 0.000 0.290 696 I C 0.895 177.014 176.117 0.003 0.000 1.063 696 I CA 0.025 61.337 61.300 0.021 0.000 1.351 696 I CB 0.788 38.795 38.000 0.012 0.000 1.410 696 I HN 0.747 nan 8.210 nan 0.000 0.505 697 L N 5.938 127.154 121.223 -0.013 0.000 2.298 697 L HA 0.379 4.719 4.340 0.000 0.000 0.209 697 L C 1.137 177.998 176.870 -0.015 0.000 1.084 697 L CA 0.287 55.114 54.840 -0.021 0.000 0.816 697 L CB -0.200 41.830 42.059 -0.049 0.000 0.967 697 L HN 0.849 nan 8.230 nan 0.000 0.460 698 G N -1.007 107.784 108.800 -0.016 0.000 2.336 698 G HA2 0.158 4.118 3.960 0.000 0.000 0.286 698 G HA3 0.158 4.118 3.960 0.000 0.000 0.286 698 G C -1.481 173.415 174.900 -0.007 0.000 1.269 698 G CA -0.821 44.276 45.100 -0.006 0.000 0.873 698 G HN -0.186 nan 8.290 nan 0.000 0.494 699 K N 0.310 120.711 120.400 0.001 0.000 2.117 699 K HA 0.398 4.718 4.320 0.000 0.000 0.240 699 K C 0.430 177.036 176.600 0.010 0.000 1.031 699 K CA -0.377 55.911 56.287 0.003 0.000 0.909 699 K CB 0.765 33.269 32.500 0.006 0.000 1.097 699 K HN 0.653 nan 8.250 nan 0.000 0.492 700 E N 1.496 121.703 120.200 0.011 0.000 2.652 700 E HA -0.188 4.162 4.350 0.000 0.000 0.255 700 E C -0.929 175.700 176.600 0.048 0.000 0.952 700 E CA 0.381 56.796 56.400 0.024 0.000 0.947 700 E CB 0.310 30.022 29.700 0.020 0.000 0.912 700 E HN 0.286 nan 8.360 nan 0.000 0.489 701 D N 4.532 124.984 120.400 0.086 0.000 2.460 701 D HA 0.148 4.788 4.640 0.000 0.000 0.232 701 D C 0.482 176.876 176.300 0.156 0.000 1.079 701 D CA -0.362 53.724 54.000 0.144 0.000 0.864 701 D CB 0.567 41.514 40.800 0.245 0.000 1.048 701 D HN 0.503 nan 8.370 nan 0.000 0.523 702 R N 1.842 122.391 120.500 0.082 0.000 2.200 702 R HA -0.111 4.229 4.340 0.000 0.000 0.234 702 R C 1.793 178.111 176.300 0.031 0.000 1.127 702 R CA 0.811 56.942 56.100 0.052 0.000 0.989 702 R CB 0.105 30.420 30.300 0.024 0.000 0.869 702 R HN 0.444 nan 8.270 nan 0.000 0.459 703 R N -0.761 119.735 120.500 -0.006 0.000 2.323 703 R HA -0.068 4.272 4.340 0.000 0.000 0.198 703 R C 0.185 176.320 176.300 -0.275 0.000 0.988 703 R CA 0.929 56.942 56.100 -0.144 0.000 1.041 703 R CB 0.042 30.210 30.300 -0.219 0.000 0.926 703 R HN 0.278 nan 8.270 nan 0.000 0.476 704 Y N 0.950 121.253 120.300 0.004 0.000 2.607 704 Y HA 0.335 4.885 4.550 0.000 0.000 0.266 704 Y C 1.034 176.937 175.900 0.004 0.000 1.178 704 Y CA 0.434 58.538 58.100 0.006 0.000 1.226 704 Y CB 1.049 39.514 38.460 0.009 0.000 1.144 704 Y HN 0.421 nan 8.280 nan 0.000 0.528 705 G N 1.025 109.882 108.800 0.095 0.000 2.661 705 G HA2 -0.160 3.800 3.960 0.000 0.000 0.685 705 G HA3 -0.160 3.800 3.960 0.000 0.000 0.685 705 G C -2.790 172.141 174.900 0.052 0.000 1.298 705 G CA -1.403 43.733 45.100 0.059 0.000 0.855 705 G HN -0.015 nan 8.290 nan 0.000 0.560 706 P HA 0.453 nan 4.420 nan 0.000 0.269 706 P C 0.386 177.697 177.300 0.020 0.000 1.217 706 P CA 0.668 63.781 63.100 0.022 0.000 0.783 706 P CB 0.360 32.068 31.700 0.013 0.000 0.898 707 A N 2.587 125.413 122.820 0.009 0.000 2.425 707 A HA 0.346 4.666 4.320 0.000 0.000 0.249 707 A C 0.429 178.006 177.584 -0.011 0.000 1.084 707 A CA -0.366 51.670 52.037 -0.003 0.000 0.781 707 A CB -0.475 18.519 19.000 -0.010 0.000 1.019 707 A HN 0.502 nan 8.150 nan 0.000 0.490 708 L N 1.780 122.989 121.223 -0.023 0.000 2.439 708 L HA 0.406 4.746 4.340 0.000 0.000 0.259 708 L C 1.240 178.083 176.870 -0.046 0.000 1.129 708 L CA -0.436 54.385 54.840 -0.031 0.000 0.803 708 L CB 1.380 43.416 42.059 -0.039 0.000 1.161 708 L HN 0.925 nan 8.230 nan 0.000 0.462 709 S N 0.390 116.065 115.700 -0.043 0.000 2.681 709 S HA 0.270 4.740 4.470 0.000 0.000 0.270 709 S C 1.175 175.729 174.600 -0.076 0.000 1.209 709 S CA -0.749 57.422 58.200 -0.049 0.000 0.988 709 S CB 0.896 64.076 63.200 -0.033 0.000 1.006 709 S HN 0.450 nan 8.310 nan 0.000 0.558 710 I N 1.581 122.104 120.570 -0.079 0.000 2.361 710 I HA -0.126 4.044 4.170 0.000 0.000 0.251 710 I C 1.911 177.982 176.117 -0.077 0.000 1.133 710 I CA 1.044 62.281 61.300 -0.104 0.000 1.413 710 I CB -1.664 36.287 38.000 -0.082 0.000 1.073 710 I HN 0.663 nan 8.210 nan 0.000 0.424 711 N N 0.955 119.629 118.700 -0.044 0.000 2.270 711 N HA -0.136 4.604 4.740 0.000 0.000 0.181 711 N C 1.542 177.044 175.510 -0.013 0.000 1.016 711 N CA 0.852 53.890 53.050 -0.021 0.000 0.870 711 N CB -0.063 38.416 38.487 -0.013 0.000 0.979 711 N HN 0.513 nan 8.380 nan 0.000 0.431 712 E N 0.377 120.563 120.200 -0.023 0.000 2.427 712 E HA -0.058 4.292 4.350 0.000 0.000 0.196 712 E C 1.519 178.115 176.600 -0.006 0.000 1.028 712 E CA 0.022 56.416 56.400 -0.010 0.000 0.864 712 E CB 0.081 29.773 29.700 -0.013 0.000 0.813 712 E HN 0.102 nan 8.360 nan 0.000 0.514 713 L N 1.151 122.348 121.223 -0.043 0.000 2.141 713 L HA -0.135 4.205 4.340 0.000 0.000 0.209 713 L C 2.295 179.236 176.870 0.117 0.000 1.094 713 L CA 1.685 56.480 54.840 -0.076 0.000 0.763 713 L CB -0.443 41.420 42.059 -0.326 0.000 0.908 713 L HN 0.038 nan 8.230 nan 0.000 0.437 714 S N -1.596 114.178 115.700 0.123 0.000 2.474 714 S HA -0.128 4.342 4.470 0.000 0.000 0.235 714 S C 1.488 176.158 174.600 0.116 0.000 0.997 714 S CA 1.283 59.584 58.200 0.168 0.000 0.949 714 S CB -0.890 62.373 63.200 0.104 0.000 0.766 714 S HN 0.615 nan 8.310 nan 0.000 0.517 715 N N 0.772 119.522 118.700 0.083 0.000 2.398 715 N HA 0.270 5.010 4.740 0.000 0.000 0.188 715 N C -0.089 175.463 175.510 0.070 0.000 1.122 715 N CA -0.189 52.898 53.050 0.061 0.000 0.866 715 N CB -0.056 38.455 38.487 0.040 0.000 0.970 715 N HN 0.309 nan 8.380 nan 0.000 0.462 716 L N 1.711 122.997 121.223 0.105 0.000 2.499 716 L HA 0.194 4.534 4.340 0.000 0.000 0.273 716 L C 0.228 177.149 176.870 0.084 0.000 1.195 716 L CA -0.395 54.509 54.840 0.107 0.000 0.882 716 L CB 0.041 42.205 42.059 0.175 0.000 1.133 716 L HN 0.053 nan 8.230 nan 0.000 0.483 717 A N 5.141 127.996 122.820 0.059 0.000 2.498 717 A HA 0.159 4.479 4.320 0.000 0.000 0.239 717 A C 0.335 177.934 177.584 0.025 0.000 1.068 717 A CA -0.238 51.821 52.037 0.037 0.000 0.766 717 A CB -0.176 18.844 19.000 0.034 0.000 1.003 717 A HN 0.789 nan 8.150 nan 0.000 0.497 718 K N 0.775 121.177 120.400 0.003 0.000 2.451 718 K HA 0.368 4.688 4.320 0.000 0.000 0.280 718 K C 1.270 177.865 176.600 -0.007 0.000 1.020 718 K CA 1.263 57.538 56.287 -0.020 0.000 1.008 718 K CB 0.300 32.782 32.500 -0.031 0.000 0.917 718 K HN 1.366 nan 8.250 nan 0.000 0.478 719 G N 1.545 110.337 108.800 -0.013 0.000 2.217 719 G HA2 -0.213 3.747 3.960 0.000 0.000 0.246 719 G HA3 -0.213 3.747 3.960 0.000 0.000 0.246 719 G C -0.091 174.816 174.900 0.013 0.000 0.990 719 G CA -0.181 44.918 45.100 -0.003 0.000 0.627 719 G HN 0.546 nan 8.290 nan 0.000 0.522 720 E N 0.589 120.803 120.200 0.023 0.000 2.250 720 E HA 0.622 4.972 4.350 0.000 0.000 0.265 720 E C 0.115 176.719 176.600 0.007 0.000 1.033 720 E CA -0.394 56.029 56.400 0.039 0.000 0.888 720 E CB 1.146 30.882 29.700 0.061 0.000 1.151 720 E HN 0.461 nan 8.360 nan 0.000 0.412 721 K N 0.158 120.534 120.400 -0.040 0.000 2.208 721 K HA 0.802 5.122 4.320 0.000 0.000 0.247 721 K C -0.818 175.698 176.600 -0.141 0.000 0.953 721 K CA -0.851 55.319 56.287 -0.195 0.000 0.837 721 K CB 2.141 34.304 32.500 -0.561 0.000 1.131 721 K HN 0.536 nan 8.250 nan 0.000 0.431 722 A N 1.827 124.575 122.820 -0.121 0.000 2.604 722 A HA 0.423 4.743 4.320 0.000 0.000 0.295 722 A C -1.496 176.058 177.584 -0.050 0.000 1.067 722 A CA -1.023 50.995 52.037 -0.033 0.000 0.683 722 A CB 1.131 20.138 19.000 0.011 0.000 1.281 722 A HN 0.678 nan 8.150 nan 0.000 0.407 723 N N 0.458 119.153 118.700 -0.008 0.000 2.499 723 N HA 0.525 5.266 4.740 0.000 0.000 0.281 723 N C -0.504 174.981 175.510 -0.041 0.000 1.098 723 N CA 0.006 53.045 53.050 -0.018 0.000 0.979 723 N CB 1.686 40.183 38.487 0.016 0.000 1.121 723 N HN 0.668 nan 8.380 nan 0.000 0.466 724 V N -0.126 119.749 119.914 -0.065 0.000 2.823 724 V HA 0.452 4.572 4.120 0.000 0.000 0.312 724 V C -0.065 175.990 176.094 -0.064 0.000 1.072 724 V CA -1.206 61.043 62.300 -0.085 0.000 0.937 724 V CB 1.954 33.687 31.823 -0.151 0.000 1.013 724 V HN 0.385 nan 8.190 nan 0.000 0.430 725 L N 3.970 125.160 121.223 -0.056 0.000 2.325 725 L HA 0.389 4.729 4.340 0.000 0.000 0.284 725 L C 0.769 177.607 176.870 -0.053 0.000 1.089 725 L CA 0.243 55.057 54.840 -0.044 0.000 0.836 725 L CB 0.490 42.529 42.059 -0.033 0.000 1.184 725 L HN 0.604 nan 8.230 nan 0.000 0.444 726 I N 3.814 124.355 120.570 -0.048 0.000 3.603 726 I HA 0.356 4.526 4.170 0.000 0.000 0.297 726 I C 1.042 177.139 176.117 -0.034 0.000 1.269 726 I CA 0.604 61.875 61.300 -0.048 0.000 1.361 726 I CB -1.340 36.633 38.000 -0.044 0.000 1.063 726 I HN 0.699 nan 8.210 nan 0.000 0.448 727 G N 0.305 109.088 108.800 -0.027 0.000 2.336 727 G HA2 0.204 4.164 3.960 0.000 0.000 0.300 727 G HA3 0.204 4.164 3.960 0.000 0.000 0.300 727 G C 0.079 174.969 174.900 -0.016 0.000 1.375 727 G CA -0.079 45.009 45.100 -0.020 0.000 0.885 727 G HN 0.184 nan 8.290 nan 0.000 0.599 728 Q N -1.293 118.500 119.800 -0.013 0.000 2.611 728 Q HA -0.304 4.037 4.340 0.000 0.000 0.470 728 Q C 1.541 177.536 176.000 -0.010 0.000 0.539 728 Q CA 2.413 58.210 55.803 -0.010 0.000 0.987 728 Q CB -1.400 27.333 28.738 -0.008 0.000 2.219 728 Q HN 2.044 nan 8.270 nan 0.000 1.076 729 G N 0.731 109.526 108.800 -0.008 0.000 3.609 729 G HA2 0.221 4.181 3.960 0.000 0.000 0.280 729 G HA3 0.221 4.181 3.960 0.000 0.000 0.280 729 G C -1.054 173.841 174.900 -0.008 0.000 1.155 729 G CA 0.304 45.400 45.100 -0.007 0.000 0.876 729 G HN 0.452 nan 8.290 nan 0.000 0.535 730 D N 1.114 121.508 120.400 -0.011 0.000 2.467 730 D HA 0.374 5.014 4.640 0.000 0.000 0.220 730 D C -0.290 176.000 176.300 -0.017 0.000 1.103 730 D CA -0.228 53.764 54.000 -0.012 0.000 0.886 730 D CB 1.183 41.975 40.800 -0.013 0.000 1.025 730 D HN -0.100 nan 8.370 nan 0.000 0.514 731 V N 3.728 123.634 119.914 -0.014 0.000 2.483 731 V HA 0.597 4.717 4.120 0.000 0.000 0.295 731 V C 0.089 176.173 176.094 -0.017 0.000 1.035 731 V CA -0.757 61.532 62.300 -0.017 0.000 0.896 731 V CB 1.842 33.660 31.823 -0.009 0.000 0.986 731 V HN 0.319 nan 8.190 nan 0.000 0.447 732 V N 4.872 124.770 119.914 -0.027 0.000 2.925 732 V HA 0.486 4.606 4.120 0.000 0.000 0.311 732 V C -0.859 175.211 176.094 -0.040 0.000 1.104 732 V CA -0.710 61.573 62.300 -0.029 0.000 0.954 732 V CB 2.325 34.128 31.823 -0.033 0.000 1.022 732 V HN 0.711 nan 8.190 nan 0.000 0.427 733 L N 5.762 126.960 121.223 -0.041 0.000 2.289 733 L HA 0.815 5.155 4.340 0.000 0.000 0.285 733 L C -0.320 176.511 176.870 -0.065 0.000 1.049 733 L CA 0.236 55.032 54.840 -0.073 0.000 0.804 733 L CB 1.497 43.495 42.059 -0.101 0.000 1.195 733 L HN 0.611 nan 8.230 nan 0.000 0.428 734 V N 3.143 123.021 119.914 -0.060 0.000 3.102 734 V HA 0.781 4.901 4.120 0.000 0.000 0.312 734 V C -0.562 175.561 176.094 0.048 0.000 1.135 734 V CA -0.866 61.445 62.300 0.018 0.000 1.022 734 V CB 1.948 33.796 31.823 0.042 0.000 1.056 734 V HN 0.961 nan 8.190 nan 0.000 0.436 735 M N 0.143 119.819 119.600 0.126 0.000 2.575 735 M HA 0.678 5.158 4.480 0.000 0.000 0.284 735 M C -1.006 175.351 176.300 0.095 0.000 1.253 735 M CA -0.893 54.472 55.300 0.107 0.000 0.861 735 M CB 2.354 34.954 32.600 0.001 0.000 1.733 735 M HN 0.562 nan 8.290 nan 0.000 0.462 736 K N 1.082 121.429 120.400 -0.087 0.000 2.326 736 K HA 0.260 4.580 4.320 0.000 0.000 0.275 736 K C 0.599 177.049 176.600 -0.250 0.000 1.018 736 K CA -0.168 55.857 56.287 -0.437 0.000 0.962 736 K CB 1.046 33.290 32.500 -0.427 0.000 0.953 736 K HN 0.655 nan 8.250 nan 0.000 0.475 737 R N 1.671 122.004 120.500 -0.277 0.000 2.148 737 R HA -0.078 4.262 4.340 0.000 0.000 0.227 737 R C 0.088 176.312 176.300 -0.127 0.000 1.103 737 R CA 1.071 57.079 56.100 -0.153 0.000 0.983 737 R CB 0.026 30.248 30.300 -0.130 0.000 0.874 737 R HN 0.378 nan 8.270 nan 0.000 0.451 738 K N 1.454 121.759 120.400 -0.159 0.000 2.312 738 K HA 0.158 4.478 4.320 0.000 0.000 0.287 738 K C -0.429 176.117 176.600 -0.091 0.000 1.062 738 K CA 0.158 56.378 56.287 -0.112 0.000 0.934 738 K CB 0.961 33.393 32.500 -0.114 0.000 1.027 738 K HN -0.031 nan 8.250 nan 0.000 0.478 739 R N 2.333 122.796 120.500 -0.062 0.000 2.480 739 R HA 0.232 4.572 4.340 0.000 0.000 0.306 739 R C -0.710 175.570 176.300 -0.032 0.000 0.958 739 R CA -0.970 55.103 56.100 -0.045 0.000 0.861 739 R CB 1.431 31.709 30.300 -0.037 0.000 1.171 739 R HN 0.536 nan 8.270 nan 0.000 0.445 740 D N 0.933 121.318 120.400 -0.025 0.000 2.371 740 D HA 0.050 4.690 4.640 0.000 0.000 0.242 740 D C 0.557 176.850 176.300 -0.012 0.000 1.218 740 D CA 0.214 54.204 54.000 -0.017 0.000 0.945 740 D CB 0.957 41.749 40.800 -0.012 0.000 1.137 740 D HN 0.502 nan 8.370 nan 0.000 0.464 750 A N 0.772 123.592 122.820 0.000 0.000 2.404 750 A HA 0.566 4.886 4.320 0.000 0.000 0.273 750 A C 1.444 179.028 177.584 0.000 0.000 1.144 750 A CA 0.449 52.486 52.037 0.000 0.000 0.806 750 A CB 0.259 19.259 19.000 0.000 0.000 1.080 750 A HN 1.103 nan 8.150 nan 0.000 0.509 751 T N 1.912 116.466 114.554 0.001 0.000 2.942 751 T HA 0.058 4.408 4.350 0.000 0.000 0.265 751 T C 0.797 175.498 174.700 0.001 0.000 1.062 751 T CA 1.417 63.517 62.100 0.001 0.000 1.139 751 T CB -0.337 68.531 68.868 0.001 0.000 0.883 751 T HN 0.692 nan 8.240 nan 0.000 0.468 752 K N 0.504 120.904 120.400 0.001 0.000 2.443 752 K HA 0.644 4.965 4.320 0.000 0.000 0.251 752 K C -1.094 175.506 176.600 0.000 0.000 0.972 752 K CA -0.892 55.395 56.287 0.001 0.000 0.833 752 K CB 2.345 34.846 32.500 0.001 0.000 1.317 752 K HN 0.011 nan 8.250 nan 0.000 0.441 753 R N 1.106 121.606 120.500 0.000 0.000 2.651 753 R HA 0.478 4.818 4.340 0.000 0.000 0.278 753 R C -1.080 175.220 176.300 0.000 0.000 1.010 753 R CA -0.782 55.319 56.100 0.000 0.000 0.896 753 R CB 2.019 32.319 30.300 0.000 0.000 1.211 753 R HN 0.556 nan 8.270 nan 0.000 0.456 754 I N 1.770 122.340 120.570 0.000 0.000 2.460 754 I HA 0.394 4.564 4.170 0.000 0.000 0.298 754 I C -0.357 175.760 176.117 0.000 0.000 0.989 754 I CA -0.999 60.301 61.300 0.000 0.000 1.173 754 I CB 1.467 39.467 38.000 0.000 0.000 1.338 754 I HN 0.505 nan 8.210 nan 0.000 0.456 755 R N 7.395 127.895 120.500 0.000 0.000 2.297 755 R HA 0.588 4.928 4.340 0.000 0.000 0.308 755 R C -1.255 175.045 176.300 0.000 0.000 1.029 755 R CA -0.289 55.811 56.100 0.000 0.000 0.929 755 R CB 1.035 31.335 30.300 0.000 0.000 1.046 755 R HN 0.674 nan 8.270 nan 0.000 0.461 756 M N 2.205 121.806 119.600 0.000 0.000 2.727 756 M HA 0.528 5.009 4.480 0.000 0.000 0.300 756 M C -0.433 175.867 176.300 0.000 0.000 1.246 756 M CA -0.911 54.389 55.300 0.000 0.000 0.835 756 M CB 2.233 34.833 32.600 0.000 0.000 1.755 756 M HN 0.716 nan 8.290 nan 0.000 0.473 757 A N 0.000 122.820 122.820 0.000 0.000 2.254 757 A HA 0.000 4.320 4.320 0.000 0.000 0.244 757 A CA 0.000 52.037 52.037 0.000 0.000 0.836 757 A CB 0.000 19.000 19.000 0.000 0.000 0.831 757 A HN 0.000 nan 8.150 nan 0.000 0.486