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 3bpu_1_A DATA FIRST_RESID 638 DATA SEQUENCE SMELITVHIV KGPMGFGFTI ADSPGGGGQR VKQIVDXXRS RGLKEGDLIV DATA SEQUENCE EVNKKNVQAL THNQVVDMLV ESPKGSEVTL LVQRQTRL 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 638 S HA 0.000 nan 4.470 nan 0.000 0.327 638 S C 0.000 174.596 174.600 -0.007 0.000 1.055 638 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 638 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 639 M N 2.043 121.639 119.600 -0.007 0.000 2.105 639 M HA 0.485 4.923 4.480 -0.069 0.000 0.350 639 M C 0.021 176.316 176.300 -0.009 0.000 1.308 639 M CA 0.257 55.552 55.300 -0.008 0.000 1.108 639 M CB 0.276 32.872 32.600 -0.008 0.000 1.622 639 M HN 0.943 nan 8.290 nan 0.000 0.468 640 E N 3.101 123.295 120.200 -0.011 0.000 2.227 640 E HA 0.603 4.912 4.350 -0.069 0.000 0.268 640 E C -1.452 175.140 176.600 -0.013 0.000 0.907 640 E CA -0.672 55.722 56.400 -0.011 0.000 0.786 640 E CB 1.804 31.497 29.700 -0.011 0.000 1.191 640 E HN 0.604 nan 8.360 nan 0.000 0.411 641 L N 5.231 126.447 121.223 -0.011 0.000 2.264 641 L HA 0.478 4.776 4.340 -0.069 0.000 0.289 641 L C -0.496 176.368 176.870 -0.011 0.000 1.044 641 L CA -0.426 54.406 54.840 -0.012 0.000 0.807 641 L CB 0.743 42.796 42.059 -0.010 0.000 1.192 641 L HN 0.453 nan 8.230 nan 0.000 0.425 642 I N 2.082 122.643 120.570 -0.014 0.000 2.466 642 I HA 0.281 4.410 4.170 -0.069 0.000 0.289 642 I C -0.102 176.012 176.117 -0.006 0.000 1.026 642 I CA -0.394 60.900 61.300 -0.010 0.000 1.078 642 I CB 2.284 40.273 38.000 -0.018 0.000 1.249 642 I HN 0.451 nan 8.210 nan 0.000 0.429 643 T N 5.628 120.193 114.554 0.017 0.000 2.780 643 T HA 0.441 4.749 4.350 -0.069 0.000 0.294 643 T C -0.158 174.594 174.700 0.087 0.000 0.949 643 T CA -0.283 61.847 62.100 0.049 0.000 1.074 643 T CB 1.066 69.987 68.868 0.090 0.000 0.910 643 T HN 0.214 nan 8.240 nan 0.000 0.501 644 V N 4.799 124.758 119.914 0.076 0.000 2.540 644 V HA 0.352 4.431 4.120 -0.069 0.000 0.302 644 V C -0.245 175.944 176.094 0.158 0.000 1.035 644 V CA -0.973 61.383 62.300 0.093 0.000 0.873 644 V CB 1.526 33.336 31.823 -0.023 0.000 0.992 644 V HN 0.888 nan 8.190 nan 0.000 0.428 645 H N 5.170 124.234 119.070 -0.009 0.000 2.467 645 H HA 0.632 5.146 4.556 -0.070 0.000 0.326 645 H C -0.915 174.443 175.328 0.050 0.000 1.094 645 H CA -0.508 55.552 56.048 0.019 0.000 1.253 645 H CB 2.000 31.777 29.762 0.026 0.000 1.439 645 H HN 0.457 nan 8.280 nan 0.000 0.479 646 I N 3.608 124.285 120.570 0.179 0.000 2.512 646 I HA 0.136 4.265 4.170 -0.069 0.000 0.287 646 I C -0.289 176.026 176.117 0.329 0.000 1.069 646 I CA -0.925 60.522 61.300 0.245 0.000 1.056 646 I CB 2.233 40.405 38.000 0.286 0.000 1.229 646 I HN 0.219 nan 8.210 nan 0.000 0.429 647 V N 5.724 125.791 119.914 0.254 0.000 2.461 647 V HA 0.155 4.233 4.120 -0.069 0.000 0.275 647 V C 0.486 176.656 176.094 0.126 0.000 1.047 647 V CA -0.569 61.840 62.300 0.181 0.000 0.955 647 V CB 1.292 33.175 31.823 0.100 0.000 0.988 647 V HN 0.657 nan 8.190 nan 0.000 0.471 648 K N 3.912 124.271 120.400 -0.068 0.000 2.349 648 K HA 0.405 4.684 4.320 -0.069 0.000 0.289 648 K C 0.556 176.995 176.600 -0.268 0.000 1.064 648 K CA -0.067 55.904 56.287 -0.527 0.000 0.947 648 K CB 0.421 32.322 32.500 -0.997 0.000 1.007 648 K HN 0.904 nan 8.250 nan 0.000 0.478 649 G N 3.931 112.611 108.800 -0.199 0.000 2.557 649 G HA2 0.187 4.106 3.960 -0.069 0.000 0.292 649 G HA3 0.187 4.106 3.960 -0.069 0.000 0.292 649 G C -1.708 173.115 174.900 -0.128 0.000 1.237 649 G CA -1.311 43.722 45.100 -0.112 0.000 0.978 649 G HN 0.498 nan 8.290 nan 0.000 0.498 650 P HA -0.065 nan 4.420 nan 0.000 0.219 650 P C 1.422 178.675 177.300 -0.078 0.000 1.146 650 P CA 1.293 64.349 63.100 -0.074 0.000 0.808 650 P CB 0.147 31.818 31.700 -0.047 0.000 0.779 651 M N -1.718 117.837 119.600 -0.074 0.000 2.419 651 M HA 0.303 4.741 4.480 -0.069 0.000 0.252 651 M C 0.748 176.992 176.300 -0.093 0.000 1.143 651 M CA 0.136 55.396 55.300 -0.066 0.000 0.985 651 M CB 0.296 32.873 32.600 -0.037 0.000 1.489 651 M HN -0.009 nan 8.290 nan 0.000 0.484 652 G N 0.271 108.975 108.800 -0.159 0.000 2.526 652 G HA2 -0.231 3.688 3.960 -0.069 0.000 0.250 652 G HA3 -0.231 3.688 3.960 -0.069 0.000 0.250 652 G C -0.311 174.447 174.900 -0.237 0.000 1.289 652 G CA -0.808 44.143 45.100 -0.248 0.000 0.947 652 G HN 0.182 nan 8.290 nan 0.000 0.517 653 F N 1.574 121.465 119.950 -0.099 0.000 2.512 653 F HA 0.367 4.871 4.527 -0.038 0.000 0.296 653 F C 2.413 178.247 175.800 0.057 0.000 1.110 653 F CA 1.909 59.890 58.000 -0.032 0.000 1.446 653 F CB 0.169 39.096 39.000 -0.121 0.000 1.092 653 F HN 1.898 nan 8.300 nan 0.000 0.554 654 G N 0.470 109.350 108.800 0.134 0.000 2.140 654 G HA2 -0.227 3.692 3.960 -0.069 0.000 0.211 654 G HA3 -0.227 3.692 3.960 -0.069 0.000 0.211 654 G C -0.160 174.897 174.900 0.261 0.000 1.013 654 G CA 0.010 45.205 45.100 0.159 0.000 0.705 654 G HN 0.458 nan 8.290 nan 0.000 0.508 655 F N -1.518 118.492 119.950 0.101 0.000 2.686 655 F HA 0.868 5.377 4.527 -0.030 0.000 0.311 655 F C -0.321 175.518 175.800 0.064 0.000 1.128 655 F CA -0.744 57.295 58.000 0.065 0.000 0.946 655 F CB 1.134 40.160 39.000 0.044 0.000 1.336 655 F HN 0.582 nan 8.300 nan 0.000 0.457 656 T N 0.904 115.600 114.554 0.237 0.000 2.924 656 T HA 0.843 5.151 4.350 -0.069 0.000 0.291 656 T C -0.706 174.148 174.700 0.258 0.000 1.045 656 T CA -0.597 61.591 62.100 0.146 0.000 1.015 656 T CB 1.702 70.632 68.868 0.104 0.000 1.103 656 T HN 1.198 nan 8.240 nan 0.000 0.496 657 I N -0.723 119.981 120.570 0.222 0.000 3.042 657 I HA 0.970 5.098 4.170 -0.069 0.000 0.310 657 I C -0.813 175.459 176.117 0.258 0.000 1.117 657 I CA -1.650 59.792 61.300 0.236 0.000 1.003 657 I CB 1.798 39.932 38.000 0.223 0.000 1.228 657 I HN 1.052 nan 8.210 nan 0.000 0.443 658 A N 1.973 124.902 122.820 0.181 0.000 2.599 658 A HA 0.537 4.815 4.320 -0.069 0.000 0.290 658 A C -1.625 176.005 177.584 0.078 0.000 1.101 658 A CA -0.710 51.374 52.037 0.079 0.000 0.674 658 A CB 1.254 20.249 19.000 -0.007 0.000 1.277 658 A HN 0.756 nan 8.150 nan 0.000 0.419 659 D N 1.495 121.906 120.400 0.019 0.000 2.455 659 D HA 0.276 4.875 4.640 -0.069 0.000 0.241 659 D C 0.410 176.722 176.300 0.020 0.000 1.138 659 D CA 0.714 54.733 54.000 0.031 0.000 0.877 659 D CB 1.106 41.907 40.800 0.003 0.000 1.187 659 D HN 0.430 nan 8.370 nan 0.000 0.451 660 S N 2.029 117.744 115.700 0.024 0.000 2.528 660 S HA 0.165 4.593 4.470 -0.069 0.000 0.277 660 S C -1.440 173.165 174.600 0.008 0.000 1.297 660 S CA -1.297 56.911 58.200 0.014 0.000 1.052 660 S CB 0.937 64.145 63.200 0.013 0.000 0.917 660 S HN 0.128 nan 8.310 nan 0.000 0.492 661 P HA 0.007 nan 4.420 nan 0.000 0.218 661 P C 1.228 178.529 177.300 0.002 0.000 1.148 661 P CA 1.058 64.159 63.100 0.001 0.000 0.822 661 P CB -0.121 31.579 31.700 -0.000 0.000 0.784 662 G N -1.769 107.032 108.800 0.002 0.000 2.920 662 G HA2 0.255 4.173 3.960 -0.069 0.000 0.208 662 G HA3 0.255 4.173 3.960 -0.069 0.000 0.208 662 G C 1.115 176.017 174.900 0.003 0.000 1.159 662 G CA 0.391 45.492 45.100 0.002 0.000 0.784 662 G HN 0.425 nan 8.290 nan 0.000 0.535 663 G N -0.961 107.842 108.800 0.006 0.000 2.162 663 G HA2 -0.155 3.763 3.960 -0.069 0.000 0.260 663 G HA3 -0.155 3.763 3.960 -0.069 0.000 0.260 663 G C 1.093 175.997 174.900 0.008 0.000 0.976 663 G CA 0.381 45.486 45.100 0.008 0.000 0.655 663 G HN 1.125 nan 8.290 nan 0.000 0.533 664 G N -0.353 108.451 108.800 0.007 0.000 3.262 664 G HA2 0.612 4.530 3.960 -0.069 0.000 0.228 664 G HA3 0.612 4.530 3.960 -0.069 0.000 0.228 664 G C 1.100 176.004 174.900 0.007 0.000 1.197 664 G CA 1.426 46.529 45.100 0.005 0.000 0.819 664 G HN 1.958 nan 8.290 nan 0.000 0.531 665 G N -0.751 108.057 108.800 0.014 0.000 2.280 665 G HA2 0.013 3.931 3.960 -0.069 0.000 0.277 665 G HA3 0.013 3.931 3.960 -0.069 0.000 0.277 665 G C -1.138 173.783 174.900 0.034 0.000 1.288 665 G CA -0.942 44.170 45.100 0.021 0.000 1.075 665 G HN 0.224 nan 8.290 nan 0.000 0.480 666 Q N 0.602 120.428 119.800 0.043 0.000 2.241 666 Q HA 0.590 4.889 4.340 -0.069 0.000 0.254 666 Q C 0.324 176.353 176.000 0.048 0.000 0.917 666 Q CA -0.175 55.669 55.803 0.068 0.000 0.919 666 Q CB 1.798 30.591 28.738 0.092 0.000 1.237 666 Q HN 0.553 nan 8.270 nan 0.000 0.434 667 R N 0.302 120.834 120.500 0.054 0.000 2.668 667 R HA 0.474 4.772 4.340 -0.069 0.000 0.279 667 R C -0.453 175.881 176.300 0.056 0.000 0.976 667 R CA -0.889 55.231 56.100 0.033 0.000 0.978 667 R CB 1.431 31.744 30.300 0.021 0.000 1.133 667 R HN 0.289 nan 8.270 nan 0.000 0.484 668 V N 3.831 123.760 119.914 0.025 0.000 2.425 668 V HA -0.065 4.014 4.120 -0.069 0.000 0.276 668 V C 1.500 177.632 176.094 0.064 0.000 1.017 668 V CA 0.595 62.923 62.300 0.047 0.000 1.062 668 V CB 0.676 32.459 31.823 -0.066 0.000 0.997 668 V HN 0.791 nan 8.190 nan 0.000 0.476 669 K N 4.283 124.747 120.400 0.107 0.000 2.029 669 K HA 0.037 4.315 4.320 -0.069 0.000 0.205 669 K C 0.838 177.483 176.600 0.075 0.000 1.042 669 K CA 0.790 57.125 56.287 0.080 0.000 0.949 669 K CB 0.279 32.829 32.500 0.084 0.000 0.740 669 K HN 0.723 nan 8.250 nan 0.000 0.442 670 Q N 0.569 120.433 119.800 0.107 0.000 2.345 670 Q HA 0.260 4.558 4.340 -0.069 0.000 0.275 670 Q C -1.481 174.603 176.000 0.141 0.000 1.063 670 Q CA -0.767 55.094 55.803 0.096 0.000 0.819 670 Q CB 1.674 30.457 28.738 0.077 0.000 1.356 670 Q HN 0.155 nan 8.270 nan 0.000 0.418 671 I N 5.433 126.069 120.570 0.111 0.000 2.269 671 I HA 0.153 4.281 4.170 -0.069 0.000 0.293 671 I C 1.400 177.583 176.117 0.109 0.000 1.106 671 I CA 0.289 61.670 61.300 0.135 0.000 1.248 671 I CB 0.056 38.107 38.000 0.086 0.000 1.444 671 I HN 0.809 nan 8.210 nan 0.000 0.497 672 V N 5.276 125.263 119.914 0.121 0.000 2.626 672 V HA -0.135 3.944 4.120 -0.069 0.000 0.252 672 V C 1.120 177.258 176.094 0.074 0.000 1.067 672 V CA 1.752 64.101 62.300 0.081 0.000 1.081 672 V CB -0.121 31.741 31.823 0.065 0.000 0.686 672 V HN 0.638 nan 8.190 nan 0.000 0.468 677 S N 0.516 116.303 115.700 0.146 0.000 2.596 677 S HA 0.352 4.780 4.470 -0.069 0.000 0.248 677 S C 1.319 175.949 174.600 0.050 0.000 1.162 677 S CA 0.253 58.529 58.200 0.125 0.000 1.185 677 S CB -0.003 63.304 63.200 0.177 0.000 0.833 677 S HN 0.478 nan 8.310 nan 0.000 0.472 678 R N 0.621 121.150 120.500 0.049 0.000 2.127 678 R HA 0.089 4.388 4.340 -0.069 0.000 0.238 678 R C 2.013 178.316 176.300 0.006 0.000 1.134 678 R CA 1.692 57.808 56.100 0.027 0.000 0.975 678 R CB -1.409 28.907 30.300 0.027 0.000 0.865 678 R HN 0.684 nan 8.270 nan 0.000 0.447 679 G N -0.883 107.916 108.800 -0.002 0.000 3.042 679 G HA2 0.383 4.302 3.960 -0.069 0.000 0.212 679 G HA3 0.383 4.302 3.960 -0.069 0.000 0.212 679 G C 0.291 175.163 174.900 -0.047 0.000 1.166 679 G CA -0.210 44.879 45.100 -0.018 0.000 0.767 679 G HN 0.390 nan 8.290 nan 0.000 0.546 680 L N 0.539 121.717 121.223 -0.075 0.000 2.399 680 L HA 0.604 4.903 4.340 -0.069 0.000 0.265 680 L C -0.214 176.601 176.870 -0.091 0.000 1.089 680 L CA -0.412 54.346 54.840 -0.135 0.000 0.802 680 L CB 1.361 43.261 42.059 -0.264 0.000 1.180 680 L HN -0.115 nan 8.230 nan 0.000 0.454 681 K N 2.142 122.486 120.400 -0.094 0.000 2.469 681 K HA 0.355 4.633 4.320 -0.069 0.000 0.254 681 K C -1.122 175.447 176.600 -0.051 0.000 0.939 681 K CA -0.872 55.383 56.287 -0.054 0.000 0.812 681 K CB 1.916 34.393 32.500 -0.038 0.000 1.301 681 K HN 0.564 nan 8.250 nan 0.000 0.433 682 E N -0.022 120.165 120.200 -0.022 0.000 2.452 682 E HA 0.019 4.327 4.350 -0.069 0.000 0.261 682 E C 0.843 177.435 176.600 -0.013 0.000 0.987 682 E CA 1.114 57.510 56.400 -0.008 0.000 0.926 682 E CB 0.252 29.958 29.700 0.010 0.000 0.934 682 E HN 0.888 nan 8.360 nan 0.000 0.452 683 G N 3.047 111.842 108.800 -0.008 0.000 2.217 683 G HA2 -0.244 3.674 3.960 -0.069 0.000 0.246 683 G HA3 -0.244 3.674 3.960 -0.069 0.000 0.246 683 G C -0.171 174.717 174.900 -0.020 0.000 0.990 683 G CA -0.014 45.081 45.100 -0.009 0.000 0.627 683 G HN 0.601 nan 8.290 nan 0.000 0.522 684 D N 0.605 120.982 120.400 -0.038 0.000 2.531 684 D HA 0.308 4.906 4.640 -0.069 0.000 0.239 684 D C 0.659 176.934 176.300 -0.042 0.000 1.144 684 D CA 0.000 53.969 54.000 -0.053 0.000 0.869 684 D CB 1.019 41.764 40.800 -0.092 0.000 1.160 684 D HN 0.342 nan 8.370 nan 0.000 0.484 685 L N 4.302 125.506 121.223 -0.032 0.000 2.313 685 L HA 0.239 4.538 4.340 -0.069 0.000 0.282 685 L C -0.237 176.613 176.870 -0.033 0.000 1.092 685 L CA -0.120 54.707 54.840 -0.022 0.000 0.831 685 L CB 0.362 42.413 42.059 -0.014 0.000 1.159 685 L HN 0.301 nan 8.230 nan 0.000 0.442 686 I N 6.456 127.008 120.570 -0.028 0.000 2.421 686 I HA 0.028 4.157 4.170 -0.069 0.000 0.291 686 I C 0.789 176.891 176.117 -0.025 0.000 1.089 686 I CA -0.171 61.107 61.300 -0.037 0.000 1.354 686 I CB 0.807 38.791 38.000 -0.026 0.000 1.413 686 I HN 0.560 nan 8.210 nan 0.000 0.513 687 V N 5.268 125.164 119.914 -0.030 0.000 2.672 687 V HA 0.102 4.181 4.120 -0.069 0.000 0.242 687 V C 0.694 176.774 176.094 -0.024 0.000 1.059 687 V CA 0.968 63.255 62.300 -0.022 0.000 1.081 687 V CB -0.265 31.546 31.823 -0.020 0.000 0.752 687 V HN 0.709 nan 8.190 nan 0.000 0.472 688 E N -0.894 119.286 120.200 -0.033 0.000 2.367 688 E HA 0.615 4.923 4.350 -0.069 0.000 0.273 688 E C -1.722 174.849 176.600 -0.048 0.000 0.903 688 E CA -0.509 55.870 56.400 -0.035 0.000 0.764 688 E CB 3.221 32.901 29.700 -0.033 0.000 1.252 688 E HN -0.034 nan 8.360 nan 0.000 0.446 689 V N 3.054 122.940 119.914 -0.048 0.000 2.444 689 V HA 0.226 4.304 4.120 -0.069 0.000 0.294 689 V C -0.243 175.818 176.094 -0.054 0.000 1.022 689 V CA -0.931 61.332 62.300 -0.062 0.000 0.850 689 V CB 1.288 33.076 31.823 -0.057 0.000 0.992 689 V HN 0.754 nan 8.190 nan 0.000 0.426 690 N N 4.359 123.017 118.700 -0.070 0.000 2.725 690 N HA -0.200 4.498 4.740 -0.069 0.000 0.251 690 N C 0.652 176.135 175.510 -0.045 0.000 1.031 690 N CA 1.184 54.196 53.050 -0.062 0.000 0.720 690 N CB -0.815 37.647 38.487 -0.042 0.000 0.930 690 N HN 0.977 nan 8.380 nan 0.000 0.543 691 K N -2.930 117.442 120.400 -0.047 0.000 3.407 691 K HA -0.253 4.025 4.320 -0.069 0.000 0.312 691 K C -0.377 176.210 176.600 -0.023 0.000 1.302 691 K CA 1.380 57.649 56.287 -0.031 0.000 0.931 691 K CB -0.787 31.699 32.500 -0.024 0.000 1.257 691 K HN 0.470 nan 8.250 nan 0.000 0.454 692 K N 1.345 121.730 120.400 -0.024 0.000 2.244 692 K HA 0.232 4.510 4.320 -0.069 0.000 0.260 692 K C -0.089 176.499 176.600 -0.019 0.000 0.951 692 K CA -0.773 55.503 56.287 -0.018 0.000 0.826 692 K CB 1.264 33.754 32.500 -0.017 0.000 1.108 692 K HN 0.048 nan 8.250 nan 0.000 0.433 693 N N 2.107 120.798 118.700 -0.014 0.000 2.492 693 N HA 0.001 4.699 4.740 -0.069 0.000 0.262 693 N C 0.198 175.700 175.510 -0.013 0.000 1.202 693 N CA 0.194 53.236 53.050 -0.013 0.000 0.926 693 N CB 1.061 39.542 38.487 -0.010 0.000 1.078 693 N HN 0.441 nan 8.380 nan 0.000 0.454 694 V N 0.904 120.810 119.914 -0.013 0.000 3.166 694 V HA 0.187 4.265 4.120 -0.069 0.000 0.332 694 V C 1.411 177.502 176.094 -0.005 0.000 1.434 694 V CA -0.125 62.169 62.300 -0.011 0.000 1.121 694 V CB 0.078 31.891 31.823 -0.016 0.000 1.062 694 V HN 0.564 nan 8.190 nan 0.000 0.489 695 Q N 1.595 121.393 119.800 -0.004 0.000 2.226 695 Q HA 0.065 4.363 4.340 -0.069 0.000 0.204 695 Q C 2.074 178.076 176.000 0.005 0.000 0.975 695 Q CA 1.828 57.631 55.803 0.001 0.000 0.866 695 Q CB -0.012 28.726 28.738 -0.001 0.000 0.915 695 Q HN 0.815 nan 8.270 nan 0.000 0.440 696 A N 0.066 122.887 122.820 0.003 0.000 2.275 696 A HA 0.190 4.469 4.320 -0.069 0.000 0.212 696 A C 0.660 178.249 177.584 0.007 0.000 1.201 696 A CA -0.139 51.901 52.037 0.005 0.000 0.843 696 A CB 0.164 19.166 19.000 0.003 0.000 0.873 696 A HN 0.133 nan 8.150 nan 0.000 0.492 697 L N 1.040 122.266 121.223 0.006 0.000 2.399 697 L HA 0.301 4.599 4.340 -0.069 0.000 0.266 697 L C 1.145 178.025 176.870 0.017 0.000 1.114 697 L CA -0.506 54.338 54.840 0.006 0.000 0.804 697 L CB 1.274 43.331 42.059 -0.003 0.000 1.146 697 L HN 0.378 nan 8.230 nan 0.000 0.451 698 T N -3.393 111.174 114.554 0.022 0.000 2.788 698 T HA 0.065 4.373 4.350 -0.069 0.000 0.280 698 T C 1.027 175.762 174.700 0.059 0.000 0.984 698 T CA -0.214 61.915 62.100 0.048 0.000 0.972 698 T CB 0.871 69.769 68.868 0.050 0.000 1.039 698 T HN 0.674 nan 8.240 nan 0.000 0.530 699 H N 1.067 120.142 119.070 0.008 0.000 2.289 699 H HA -0.116 4.399 4.556 -0.069 0.000 0.296 699 H C 1.939 177.272 175.328 0.010 0.000 1.091 699 H CA 2.569 58.624 56.048 0.011 0.000 1.274 699 H CB -0.367 29.401 29.762 0.011 0.000 1.364 699 H HN 0.571 nan 8.280 nan 0.000 0.490 700 N N 0.290 118.986 118.700 -0.008 0.000 2.223 700 N HA -0.133 4.566 4.740 -0.069 0.000 0.185 700 N C 1.902 177.365 175.510 -0.080 0.000 1.016 700 N CA 1.276 54.292 53.050 -0.056 0.000 0.863 700 N CB -0.231 38.275 38.487 0.031 0.000 0.983 700 N HN 0.624 nan 8.380 nan 0.000 0.429 701 Q N 0.061 119.831 119.800 -0.049 0.000 2.079 701 Q HA -0.015 4.284 4.340 -0.069 0.000 0.200 701 Q C 2.044 178.007 176.000 -0.060 0.000 0.974 701 Q CA 1.012 56.791 55.803 -0.040 0.000 0.840 701 Q CB 0.043 28.770 28.738 -0.017 0.000 0.898 701 Q HN 0.149 nan 8.270 nan 0.000 0.430 702 V N 0.229 120.093 119.914 -0.083 0.000 2.358 702 V HA -0.208 3.870 4.120 -0.069 0.000 0.246 702 V C 2.234 178.259 176.094 -0.115 0.000 1.047 702 V CA 1.264 63.513 62.300 -0.084 0.000 1.035 702 V CB -0.438 31.346 31.823 -0.065 0.000 0.658 702 V HN 0.173 nan 8.190 nan 0.000 0.452 703 V N 0.587 120.379 119.914 -0.202 0.000 2.343 703 V HA -0.301 3.777 4.120 -0.069 0.000 0.247 703 V C 2.353 178.394 176.094 -0.088 0.000 1.051 703 V CA 2.509 64.699 62.300 -0.184 0.000 1.036 703 V CB -0.645 31.010 31.823 -0.279 0.000 0.654 703 V HN 0.631 nan 8.190 nan 0.000 0.451 704 D N -0.812 119.545 120.400 -0.072 0.000 2.178 704 D HA -0.200 4.399 4.640 -0.069 0.000 0.202 704 D C 2.151 178.442 176.300 -0.015 0.000 0.974 704 D CA 1.313 55.293 54.000 -0.034 0.000 0.841 704 D CB -0.146 40.637 40.800 -0.028 0.000 0.953 704 D HN 0.351 nan 8.370 nan 0.000 0.478 705 M N -0.387 119.201 119.600 -0.020 0.000 2.108 705 M HA -0.165 4.274 4.480 -0.069 0.000 0.261 705 M C 1.825 178.143 176.300 0.031 0.000 1.066 705 M CA 1.325 56.624 55.300 -0.003 0.000 1.107 705 M CB -0.034 32.555 32.600 -0.017 0.000 1.356 705 M HN 0.110 nan 8.290 nan 0.000 0.406 706 L N -0.852 120.388 121.223 0.029 0.000 2.056 706 L HA -0.171 4.128 4.340 -0.069 0.000 0.207 706 L C 2.362 179.357 176.870 0.208 0.000 1.078 706 L CA 0.739 55.662 54.840 0.138 0.000 0.749 706 L CB -0.802 41.269 42.059 0.021 0.000 0.901 706 L HN 0.160 nan 8.230 nan 0.000 0.433 707 V N 0.024 119.984 119.914 0.076 0.000 2.332 707 V HA -0.293 3.786 4.120 -0.069 0.000 0.248 707 V C 2.245 178.355 176.094 0.027 0.000 1.055 707 V CA 1.879 64.200 62.300 0.034 0.000 1.038 707 V CB -0.503 31.319 31.823 -0.001 0.000 0.651 707 V HN 0.475 nan 8.190 nan 0.000 0.450 708 E N -0.349 119.870 120.200 0.032 0.000 2.427 708 E HA -0.004 4.305 4.350 -0.069 0.000 0.196 708 E C 1.133 177.753 176.600 0.034 0.000 1.028 708 E CA 0.065 56.478 56.400 0.021 0.000 0.864 708 E CB 0.109 29.818 29.700 0.015 0.000 0.813 708 E HN 0.439 nan 8.360 nan 0.000 0.514 709 S N 1.885 117.631 115.700 0.077 0.000 2.533 709 S HA 0.110 4.539 4.470 -0.069 0.000 0.282 709 S C -2.347 172.274 174.600 0.033 0.000 1.304 709 S CA -1.623 56.638 58.200 0.103 0.000 1.063 709 S CB 0.555 63.912 63.200 0.261 0.000 0.881 709 S HN -0.140 nan 8.310 nan 0.000 0.493 710 P HA 0.240 nan 4.420 nan 0.000 0.272 710 P C -0.651 176.615 177.300 -0.058 0.000 1.230 710 P CA -0.254 62.836 63.100 -0.017 0.000 0.788 710 P CB 0.200 31.898 31.700 -0.004 0.000 0.949 711 K N 1.186 121.545 120.400 -0.069 0.000 2.472 711 K HA 0.370 4.648 4.320 -0.069 0.000 0.280 711 K C 1.339 177.896 176.600 -0.072 0.000 1.028 711 K CA 0.296 56.527 56.287 -0.093 0.000 1.045 711 K CB -1.595 30.862 32.500 -0.071 0.000 0.902 711 K HN 0.945 nan 8.250 nan 0.000 0.478 712 G N 1.009 109.753 108.800 -0.093 0.000 2.179 712 G HA2 -0.214 3.704 3.960 -0.069 0.000 0.260 712 G HA3 -0.214 3.704 3.960 -0.069 0.000 0.260 712 G C 0.615 175.503 174.900 -0.020 0.000 0.977 712 G CA 0.507 45.575 45.100 -0.053 0.000 0.641 712 G HN 1.103 nan 8.290 nan 0.000 0.533 713 S N 0.038 115.730 115.700 -0.014 0.000 2.632 713 S HA 0.530 4.958 4.470 -0.069 0.000 0.271 713 S C 0.241 174.896 174.600 0.092 0.000 1.260 713 S CA -0.159 58.062 58.200 0.035 0.000 1.010 713 S CB 1.823 65.048 63.200 0.041 0.000 0.965 713 S HN 0.579 nan 8.310 nan 0.000 0.534 714 E N 0.909 121.175 120.200 0.110 0.000 2.277 714 E HA 0.520 4.829 4.350 -0.069 0.000 0.274 714 E C -1.298 175.392 176.600 0.150 0.000 1.022 714 E CA -0.566 55.928 56.400 0.157 0.000 0.853 714 E CB 1.188 30.954 29.700 0.111 0.000 1.086 714 E HN 0.299 nan 8.360 nan 0.000 0.397 715 V N 2.941 122.957 119.914 0.170 0.000 2.715 715 V HA 0.446 4.525 4.120 -0.069 0.000 0.310 715 V C -0.474 175.558 176.094 -0.104 0.000 1.054 715 V CA -0.181 62.128 62.300 0.016 0.000 0.928 715 V CB 2.071 33.837 31.823 -0.094 0.000 1.007 715 V HN 0.928 nan 8.190 nan 0.000 0.437 716 T N 5.093 119.540 114.554 -0.179 0.000 2.859 716 T HA 0.745 5.054 4.350 -0.069 0.000 0.281 716 T C -0.845 173.761 174.700 -0.156 0.000 1.005 716 T CA -0.646 61.302 62.100 -0.254 0.000 1.025 716 T CB 1.209 69.841 68.868 -0.394 0.000 0.977 716 T HN 0.493 nan 8.240 nan 0.000 0.458 717 L N 2.932 124.077 121.223 -0.129 0.000 2.365 717 L HA 0.585 4.883 4.340 -0.069 0.000 0.273 717 L C -0.781 176.045 176.870 -0.074 0.000 1.000 717 L CA -1.335 53.441 54.840 -0.107 0.000 0.819 717 L CB 1.953 43.927 42.059 -0.141 0.000 1.284 717 L HN 0.551 nan 8.230 nan 0.000 0.418 718 L N 4.776 125.963 121.223 -0.060 0.000 2.275 718 L HA 0.621 4.920 4.340 -0.069 0.000 0.288 718 L C -0.289 176.552 176.870 -0.048 0.000 1.046 718 L CA -0.222 54.594 54.840 -0.041 0.000 0.805 718 L CB 1.570 43.611 42.059 -0.029 0.000 1.193 718 L HN 0.417 nan 8.230 nan 0.000 0.426 719 V N 2.321 122.207 119.914 -0.048 0.000 2.864 719 V HA 0.599 4.678 4.120 -0.069 0.000 0.314 719 V C -0.622 175.450 176.094 -0.036 0.000 1.073 719 V CA -0.812 61.457 62.300 -0.052 0.000 0.956 719 V CB 1.621 33.399 31.823 -0.075 0.000 1.023 719 V HN 0.880 nan 8.190 nan 0.000 0.435 720 Q N 2.821 122.602 119.800 -0.031 0.000 2.290 720 Q HA 0.559 4.857 4.340 -0.069 0.000 0.259 720 Q C -0.617 175.368 176.000 -0.025 0.000 0.941 720 Q CA -0.661 55.128 55.803 -0.024 0.000 0.912 720 Q CB 1.417 30.144 28.738 -0.017 0.000 1.244 720 Q HN 0.883 nan 8.270 nan 0.000 0.441 721 R N 2.924 123.410 120.500 -0.023 0.000 2.561 721 R HA 0.188 4.487 4.340 -0.069 0.000 0.297 721 R C -1.320 174.971 176.300 -0.016 0.000 0.969 721 R CA -0.699 55.387 56.100 -0.023 0.000 0.879 721 R CB 1.562 31.846 30.300 -0.027 0.000 1.178 721 R HN 0.524 nan 8.270 nan 0.000 0.445 722 Q N 2.174 121.966 119.800 -0.014 0.000 2.307 722 Q HA 0.074 4.373 4.340 -0.069 0.000 0.261 722 Q C 0.210 176.203 176.000 -0.011 0.000 1.051 722 Q CA 0.453 56.250 55.803 -0.011 0.000 0.911 722 Q CB 1.244 29.977 28.738 -0.009 0.000 1.227 722 Q HN 0.737 nan 8.270 nan 0.000 0.418 723 T N -0.717 113.831 114.554 -0.010 0.000 3.107 723 T HA 0.227 4.536 4.350 -0.069 0.000 0.249 723 T C 0.956 175.652 174.700 -0.008 0.000 1.096 723 T CA 0.308 62.402 62.100 -0.010 0.000 1.012 723 T CB -0.259 68.603 68.868 -0.010 0.000 0.977 723 T HN 0.645 nan 8.240 nan 0.000 0.527 724 R N 0.780 121.276 120.500 -0.007 0.000 2.486 724 R HA 0.647 4.945 4.340 -0.069 0.000 0.303 724 R C 0.720 177.017 176.300 -0.005 0.000 0.958 724 R CA 0.582 56.679 56.100 -0.005 0.000 1.077 724 R CB -1.873 28.424 30.300 -0.005 0.000 0.921 724 R HN 0.839 nan 8.270 nan 0.000 0.406 725 L N 0.000 121.220 121.223 -0.004 0.000 2.949 725 L HA 0.000 4.299 4.340 -0.069 0.000 0.249 725 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 725 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 725 L HN 0.000 nan 8.230 nan 0.000 0.502