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 3gx1_1_A DATA FIRST_RESID 539 DATA SEQUENCE SNAQVEVIVX XHGRSTATSX VETVQELLSI ESGIALDXPL TVEVKAXYEK DATA SEQUENCE LKQTVVKLNP VKGVLILSDX GSLTSFGNIL TEELGIRTKT VTXVSTPVVL DATA SEQUENCE EAXRKASLGR GLEDIYQSCE QLFENK 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 539 S HA 0.000 nan 4.470 nan 0.000 0.327 539 S C 0.000 174.601 174.600 0.002 0.000 1.055 539 S CA 0.000 58.200 58.200 0.001 0.000 1.107 539 S CB 0.000 63.200 63.200 0.001 0.000 0.593 540 N N 2.086 120.788 118.700 0.003 0.000 2.462 540 N HA 0.632 5.373 4.740 0.001 0.000 0.242 540 N C 0.596 176.109 175.510 0.005 0.000 1.010 540 N CA -0.087 52.966 53.050 0.004 0.000 0.939 540 N CB 1.553 40.043 38.487 0.005 0.000 1.127 540 N HN 0.667 nan 8.380 nan 0.000 0.509 541 A N 2.607 125.431 122.820 0.006 0.000 2.345 541 A HA 0.140 4.461 4.320 0.001 0.000 0.225 541 A C 0.437 178.027 177.584 0.010 0.000 1.243 541 A CA 0.351 52.392 52.037 0.007 0.000 0.875 541 A CB 0.192 19.196 19.000 0.007 0.000 0.929 541 A HN 0.603 nan 8.150 nan 0.000 0.502 542 Q N -0.615 119.191 119.800 0.010 0.000 2.423 542 Q HA 0.489 4.830 4.340 0.001 0.000 0.278 542 Q C -1.192 174.818 176.000 0.016 0.000 1.097 542 Q CA -0.916 54.895 55.803 0.013 0.000 0.809 542 Q CB 2.630 31.376 28.738 0.013 0.000 1.391 542 Q HN 0.058 nan 8.270 nan 0.000 0.428 543 V N 2.358 122.284 119.914 0.020 0.000 2.585 543 V HA -0.000 4.120 4.120 0.001 0.000 0.296 543 V C 0.263 176.371 176.094 0.024 0.000 1.035 543 V CA 0.127 62.442 62.300 0.024 0.000 1.084 543 V CB 0.611 32.454 31.823 0.034 0.000 0.953 543 V HN 0.600 nan 8.190 nan 0.000 0.483 544 E N 3.519 123.733 120.200 0.022 0.000 2.229 544 E HA 0.322 4.672 4.350 0.001 0.000 0.283 544 E C -0.769 175.850 176.600 0.031 0.000 1.030 544 E CA -0.283 56.130 56.400 0.022 0.000 0.836 544 E CB 1.861 31.571 29.700 0.016 0.000 1.068 544 E HN 0.399 nan 8.360 nan 0.000 0.401 545 V N 5.481 125.414 119.914 0.032 0.000 2.370 545 V HA 0.391 4.512 4.120 0.001 0.000 0.283 545 V C 0.217 176.334 176.094 0.038 0.000 1.023 545 V CA -0.533 61.791 62.300 0.041 0.000 0.857 545 V CB 0.879 32.726 31.823 0.040 0.000 0.985 545 V HN 0.494 nan 8.190 nan 0.000 0.443 546 I N 5.441 126.039 120.570 0.046 0.000 2.406 546 I HA 0.580 4.751 4.170 0.001 0.000 0.290 546 I C -0.247 175.901 176.117 0.052 0.000 0.999 546 I CA -0.587 60.740 61.300 0.045 0.000 1.124 546 I CB 2.031 40.059 38.000 0.048 0.000 1.289 546 I HN 0.309 nan 8.210 nan 0.000 0.441 551 G N 0.573 109.438 108.800 0.107 0.000 2.603 551 G HA2 -0.146 3.814 3.960 0.001 0.000 0.686 551 G HA3 -0.146 3.814 3.960 0.001 0.000 0.686 551 G C 0.195 175.117 174.900 0.038 0.000 1.286 551 G CA -0.232 44.908 45.100 0.067 0.000 0.871 551 G HN 0.646 nan 8.290 nan 0.000 0.568 552 R N -0.024 120.494 120.500 0.030 0.000 2.115 552 R HA 0.190 4.530 4.340 0.001 0.000 0.226 552 R C 2.110 178.421 176.300 0.019 0.000 1.100 552 R CA 1.823 57.936 56.100 0.021 0.000 0.980 552 R CB -0.071 30.241 30.300 0.019 0.000 0.875 552 R HN 1.051 nan 8.270 nan 0.000 0.445 553 S N -2.367 113.346 115.700 0.021 0.000 3.101 553 S HA 0.146 4.617 4.470 0.001 0.000 0.252 553 S C 0.756 175.368 174.600 0.021 0.000 0.920 553 S CA -0.574 57.637 58.200 0.018 0.000 1.158 553 S CB 0.576 63.785 63.200 0.015 0.000 1.125 553 S HN -0.049 nan 8.310 nan 0.000 0.608 554 T N 2.519 117.089 114.554 0.027 0.000 2.737 554 T HA 0.065 4.416 4.350 0.001 0.000 0.265 554 T C 2.208 176.924 174.700 0.026 0.000 1.038 554 T CA 1.689 63.806 62.100 0.029 0.000 1.144 554 T CB -0.585 68.306 68.868 0.039 0.000 0.866 554 T HN 0.662 nan 8.240 nan 0.000 0.434 555 A N 1.252 124.088 122.820 0.027 0.000 1.898 555 A HA -0.105 4.216 4.320 0.001 0.000 0.216 555 A C 2.570 180.167 177.584 0.021 0.000 1.181 555 A CA 2.026 54.079 52.037 0.026 0.000 0.620 555 A CB -1.293 17.722 19.000 0.026 0.000 0.819 555 A HN 0.447 nan 8.150 nan 0.000 0.442 556 T N -0.097 114.467 114.554 0.018 0.000 2.708 556 T HA -0.061 4.290 4.350 0.001 0.000 0.266 556 T C 1.488 176.196 174.700 0.013 0.000 1.037 556 T CA 1.287 63.395 62.100 0.015 0.000 1.146 556 T CB -0.321 68.555 68.868 0.013 0.000 0.865 556 T HN 0.491 nan 8.240 nan 0.000 0.435 560 E N 0.505 120.711 120.200 0.009 0.000 2.160 560 E HA -0.216 4.135 4.350 0.001 0.000 0.195 560 E C 1.880 178.483 176.600 0.005 0.000 0.991 560 E CA 1.909 58.313 56.400 0.007 0.000 0.810 560 E CB -0.039 29.665 29.700 0.006 0.000 0.742 560 E HN 0.607 nan 8.360 nan 0.000 0.466 561 T N 0.415 114.971 114.554 0.005 0.000 2.770 561 T HA -0.077 4.274 4.350 0.001 0.000 0.263 561 T C 2.034 176.735 174.700 0.001 0.000 1.039 561 T CA 0.715 62.817 62.100 0.002 0.000 1.142 561 T CB 0.027 68.896 68.868 0.001 0.000 0.868 561 T HN -0.035 nan 8.240 nan 0.000 0.435 562 V N 1.608 121.523 119.914 0.002 0.000 2.407 562 V HA -0.178 3.943 4.120 0.001 0.000 0.248 562 V C 2.531 178.627 176.094 0.002 0.000 1.055 562 V CA 1.595 63.896 62.300 0.001 0.000 1.049 562 V CB -0.629 31.196 31.823 0.003 0.000 0.662 562 V HN 0.531 nan 8.190 nan 0.000 0.455 563 Q N -0.450 119.352 119.800 0.004 0.000 2.124 563 Q HA -0.253 4.087 4.340 0.001 0.000 0.202 563 Q C 2.317 178.318 176.000 0.003 0.000 0.977 563 Q CA 1.809 57.614 55.803 0.004 0.000 0.850 563 Q CB -0.120 28.621 28.738 0.005 0.000 0.901 563 Q HN 0.680 nan 8.270 nan 0.000 0.429 564 E N 0.428 120.629 120.200 0.002 0.000 2.072 564 E HA -0.103 4.247 4.350 0.001 0.000 0.190 564 E C 1.982 178.582 176.600 -0.000 0.000 0.982 564 E CA 0.363 56.763 56.400 0.001 0.000 0.803 564 E CB 0.106 29.806 29.700 0.001 0.000 0.755 564 E HN 0.292 nan 8.360 nan 0.000 0.453 565 L N 0.464 121.686 121.223 -0.001 0.000 2.083 565 L HA -0.179 4.162 4.340 0.001 0.000 0.209 565 L C 2.063 178.932 176.870 -0.002 0.000 1.083 565 L CA 0.934 55.773 54.840 -0.003 0.000 0.752 565 L CB -0.076 41.980 42.059 -0.004 0.000 0.899 565 L HN 0.229 nan 8.230 nan 0.000 0.433 566 L N -1.802 119.420 121.223 -0.001 0.000 2.616 566 L HA 0.128 4.469 4.340 0.001 0.000 0.229 566 L C 0.797 177.667 176.870 0.001 0.000 1.110 566 L CA -0.164 54.676 54.840 -0.000 0.000 0.884 566 L CB 0.179 42.239 42.059 0.001 0.000 1.115 566 L HN 0.100 nan 8.230 nan 0.000 0.481 567 S N 1.478 117.179 115.700 0.001 0.000 3.631 567 S HA -0.163 4.308 4.470 0.001 0.000 0.366 567 S C 0.041 174.642 174.600 0.002 0.000 0.993 567 S CA 0.847 59.048 58.200 0.001 0.000 1.167 567 S CB -2.052 61.148 63.200 0.001 0.000 0.909 567 S HN 0.572 nan 8.310 nan 0.000 0.478 568 I N -3.180 117.392 120.570 0.003 0.000 2.846 568 I HA 0.634 4.804 4.170 0.001 0.000 0.307 568 I C 0.723 176.842 176.117 0.005 0.000 1.053 568 I CA -1.023 60.279 61.300 0.004 0.000 1.050 568 I CB 1.709 39.712 38.000 0.005 0.000 1.239 568 I HN -0.044 nan 8.210 nan 0.000 0.439 569 E N 1.704 121.907 120.200 0.005 0.000 2.526 569 E HA 0.102 4.453 4.350 0.001 0.000 0.208 569 E C 0.424 177.028 176.600 0.006 0.000 0.997 569 E CA -0.107 56.297 56.400 0.005 0.000 0.961 569 E CB 0.763 30.465 29.700 0.004 0.000 1.030 569 E HN 0.835 nan 8.360 nan 0.000 0.483 570 S N 0.184 115.888 115.700 0.008 0.000 2.633 570 S HA 0.494 4.964 4.470 0.001 0.000 0.257 570 S C 0.826 175.432 174.600 0.011 0.000 1.265 570 S CA -0.067 58.138 58.200 0.009 0.000 0.980 570 S CB 0.775 63.981 63.200 0.011 0.000 1.017 570 S HN 0.253 nan 8.310 nan 0.000 0.577 571 G N -0.747 108.061 108.800 0.014 0.000 2.862 571 G HA2 0.036 3.997 3.960 0.001 0.000 0.686 571 G HA3 0.036 3.997 3.960 0.001 0.000 0.686 571 G C -1.186 173.723 174.900 0.016 0.000 1.134 571 G CA -0.437 44.674 45.100 0.018 0.000 0.791 571 G HN 0.825 nan 8.290 nan 0.000 0.592 572 I N 1.555 122.137 120.570 0.019 0.000 2.545 572 I HA 0.736 4.906 4.170 0.001 0.000 0.292 572 I C 0.573 176.703 176.117 0.022 0.000 1.040 572 I CA -0.311 61.000 61.300 0.018 0.000 1.068 572 I CB 2.197 40.207 38.000 0.015 0.000 1.251 572 I HN 1.170 nan 8.210 nan 0.000 0.424 573 A N 7.328 130.159 122.820 0.019 0.000 2.288 573 A HA 0.873 5.194 4.320 0.001 0.000 0.320 573 A C -0.962 176.634 177.584 0.020 0.000 1.217 573 A CA -0.417 51.633 52.037 0.021 0.000 0.840 573 A CB 0.403 19.414 19.000 0.018 0.000 1.179 573 A HN 0.659 nan 8.150 nan 0.000 0.504 574 L N 3.467 124.705 121.223 0.025 0.000 2.342 574 L HA 0.376 4.717 4.340 0.001 0.000 0.276 574 L C -0.745 176.135 176.870 0.017 0.000 0.997 574 L CA -0.745 54.110 54.840 0.025 0.000 0.838 574 L CB 1.601 43.684 42.059 0.040 0.000 1.224 574 L HN 0.659 nan 8.230 nan 0.000 0.416 578 L N -0.064 121.181 121.223 0.037 0.000 2.622 578 L HA -0.010 4.330 4.340 0.001 0.000 0.233 578 L C 1.661 178.550 176.870 0.032 0.000 1.156 578 L CA 1.586 56.452 54.840 0.043 0.000 0.866 578 L CB -0.987 41.102 42.059 0.050 0.000 0.980 578 L HN 0.682 nan 8.230 nan 0.000 0.448 579 T N -4.145 110.424 114.554 0.025 0.000 3.035 579 T HA 0.088 4.439 4.350 0.001 0.000 0.259 579 T C 0.829 175.543 174.700 0.022 0.000 1.078 579 T CA -0.091 62.022 62.100 0.022 0.000 1.132 579 T CB -0.158 68.721 68.868 0.018 0.000 0.900 579 T HN -0.015 nan 8.240 nan 0.000 0.480 580 V N 3.479 123.406 119.914 0.022 0.000 2.488 580 V HA 0.224 4.344 4.120 0.001 0.000 0.277 580 V C 0.411 176.525 176.094 0.034 0.000 1.046 580 V CA -0.863 61.452 62.300 0.025 0.000 0.986 580 V CB 0.952 32.788 31.823 0.022 0.000 0.989 580 V HN 0.451 nan 8.190 nan 0.000 0.475 581 E N 3.509 123.735 120.200 0.043 0.000 2.392 581 E HA 0.119 4.469 4.350 0.001 0.000 0.259 581 E C 1.147 177.802 176.600 0.091 0.000 1.108 581 E CA -0.341 56.092 56.400 0.056 0.000 0.916 581 E CB 1.223 30.953 29.700 0.050 0.000 0.989 581 E HN 0.352 nan 8.360 nan 0.000 0.432 582 V N 2.256 122.239 119.914 0.115 0.000 2.392 582 V HA -0.301 3.820 4.120 0.001 0.000 0.249 582 V C 2.466 178.692 176.094 0.220 0.000 1.059 582 V CA 2.220 64.651 62.300 0.217 0.000 1.051 582 V CB -0.653 31.287 31.823 0.196 0.000 0.658 582 V HN 0.703 nan 8.190 nan 0.000 0.455 583 K N 0.894 121.364 120.400 0.115 0.000 1.987 583 K HA -0.149 4.171 4.320 0.001 0.000 0.216 583 K C 1.334 177.983 176.600 0.083 0.000 1.051 583 K CA 1.597 57.930 56.287 0.076 0.000 0.942 583 K CB -0.447 32.082 32.500 0.048 0.000 0.722 583 K HN 0.443 nan 8.250 nan 0.000 0.444 587 E N 1.407 121.489 120.200 -0.196 0.000 2.070 587 E HA -0.196 4.154 4.350 0.001 0.000 0.197 587 E C 1.877 178.358 176.600 -0.199 0.000 1.004 587 E CA 2.062 58.339 56.400 -0.205 0.000 0.805 587 E CB -0.045 29.612 29.700 -0.071 0.000 0.744 587 E HN 0.311 nan 8.360 nan 0.000 0.451 588 K N -0.047 120.284 120.400 -0.115 0.000 2.097 588 K HA -0.108 4.212 4.320 0.001 0.000 0.206 588 K C 1.917 178.457 176.600 -0.101 0.000 1.049 588 K CA 0.814 57.056 56.287 -0.076 0.000 0.933 588 K CB -0.449 32.041 32.500 -0.018 0.000 0.717 588 K HN 0.150 nan 8.250 nan 0.000 0.442 589 L N 1.133 122.275 121.223 -0.135 0.000 2.012 589 L HA -0.152 4.188 4.340 0.001 0.000 0.210 589 L C 1.949 178.698 176.870 -0.202 0.000 1.073 589 L CA 1.919 56.684 54.840 -0.126 0.000 0.748 589 L CB -0.580 41.430 42.059 -0.081 0.000 0.891 589 L HN 0.126 nan 8.230 nan 0.000 0.431 590 K N -0.891 119.291 120.400 -0.363 0.000 2.001 590 K HA -0.228 4.093 4.320 0.001 0.000 0.214 590 K C 2.125 178.621 176.600 -0.173 0.000 1.050 590 K CA 2.189 58.286 56.287 -0.316 0.000 0.934 590 K CB -0.202 32.047 32.500 -0.419 0.000 0.718 590 K HN 0.505 nan 8.250 nan 0.000 0.443 591 Q N -0.334 119.380 119.800 -0.145 0.000 2.135 591 Q HA -0.173 4.167 4.340 0.001 0.000 0.204 591 Q C 2.121 178.080 176.000 -0.068 0.000 0.981 591 Q CA 1.854 57.604 55.803 -0.089 0.000 0.856 591 Q CB -0.651 28.045 28.738 -0.069 0.000 0.902 591 Q HN 0.356 nan 8.270 nan 0.000 0.425 592 T N 1.620 116.133 114.554 -0.068 0.000 2.668 592 T HA -0.086 4.265 4.350 0.001 0.000 0.262 592 T C 2.239 176.917 174.700 -0.036 0.000 1.045 592 T CA 1.449 63.523 62.100 -0.042 0.000 1.152 592 T CB -0.344 68.505 68.868 -0.031 0.000 0.864 592 T HN 0.053 nan 8.240 nan 0.000 0.419 593 V N 1.313 121.200 119.914 -0.045 0.000 2.282 593 V HA -0.163 3.958 4.120 0.001 0.000 0.249 593 V C 2.644 178.719 176.094 -0.032 0.000 1.057 593 V CA 1.388 63.668 62.300 -0.034 0.000 1.032 593 V CB -0.742 31.055 31.823 -0.043 0.000 0.645 593 V HN 0.294 nan 8.190 nan 0.000 0.447 594 V N -0.500 119.387 119.914 -0.044 0.000 2.688 594 V HA -0.189 3.931 4.120 0.001 0.000 0.256 594 V C 2.285 178.363 176.094 -0.027 0.000 1.084 594 V CA 1.610 63.888 62.300 -0.037 0.000 1.103 594 V CB -0.514 31.281 31.823 -0.047 0.000 0.688 594 V HN 0.481 nan 8.190 nan 0.000 0.480 595 K N -0.652 119.734 120.400 -0.025 0.000 2.367 595 K HA 0.274 4.594 4.320 0.001 0.000 0.194 595 K C 1.436 178.028 176.600 -0.012 0.000 1.027 595 K CA 0.361 56.637 56.287 -0.018 0.000 1.075 595 K CB 0.426 32.916 32.500 -0.018 0.000 0.845 595 K HN 0.412 nan 8.250 nan 0.000 0.529 596 L N 0.229 121.445 121.223 -0.011 0.000 2.585 596 L HA 0.137 4.478 4.340 0.001 0.000 0.226 596 L C 0.365 177.233 176.870 -0.004 0.000 1.113 596 L CA -0.149 54.687 54.840 -0.006 0.000 0.876 596 L CB -0.345 41.712 42.059 -0.004 0.000 1.072 596 L HN 0.317 nan 8.230 nan 0.000 0.468 597 N N 1.537 120.233 118.700 -0.006 0.000 2.641 597 N HA -0.107 4.633 4.740 0.001 0.000 0.267 597 N C -2.174 173.335 175.510 -0.002 0.000 1.087 597 N CA -0.266 52.781 53.050 -0.004 0.000 0.731 597 N CB 0.128 38.613 38.487 -0.003 0.000 0.886 597 N HN 0.075 nan 8.380 nan 0.000 0.547 598 P HA 0.110 nan 4.420 nan 0.000 0.218 598 P C 1.247 178.548 177.300 0.002 0.000 1.793 598 P CA -0.244 62.856 63.100 0.001 0.000 0.941 598 P CB 0.190 31.890 31.700 0.000 0.000 1.919 599 V N 0.522 120.437 119.914 0.002 0.000 2.332 599 V HA -0.237 3.883 4.120 0.001 0.000 0.248 599 V C 2.072 178.168 176.094 0.005 0.000 1.055 599 V CA 1.755 64.057 62.300 0.003 0.000 1.038 599 V CB -0.760 31.065 31.823 0.003 0.000 0.651 599 V HN 0.334 nan 8.190 nan 0.000 0.450 600 K N -0.059 120.345 120.400 0.007 0.000 2.404 600 K HA 0.345 4.665 4.320 0.001 0.000 0.194 600 K C 0.872 177.479 176.600 0.012 0.000 1.023 600 K CA 0.804 57.097 56.287 0.010 0.000 1.094 600 K CB 0.463 32.971 32.500 0.013 0.000 0.841 600 K HN 0.572 nan 8.250 nan 0.000 0.523 601 G N 0.502 109.307 108.800 0.009 0.000 2.592 601 G HA2 -0.180 3.781 3.960 0.001 0.000 0.684 601 G HA3 -0.180 3.781 3.960 0.001 0.000 0.684 601 G C -1.176 173.733 174.900 0.015 0.000 1.291 601 G CA -0.919 44.187 45.100 0.009 0.000 0.891 601 G HN -0.055 nan 8.290 nan 0.000 0.544 602 V N 0.312 120.236 119.914 0.016 0.000 2.588 602 V HA 0.686 4.806 4.120 0.001 0.000 0.304 602 V C -0.153 175.961 176.094 0.034 0.000 1.042 602 V CA -0.696 61.619 62.300 0.025 0.000 0.877 602 V CB 1.600 33.438 31.823 0.025 0.000 0.996 602 V HN 1.098 nan 8.190 nan 0.000 0.425 603 L N 6.316 127.569 121.223 0.049 0.000 2.280 603 L HA 0.617 4.958 4.340 0.001 0.000 0.287 603 L C -0.476 176.439 176.870 0.076 0.000 1.023 603 L CA 0.238 55.120 54.840 0.071 0.000 0.819 603 L CB 0.942 43.059 42.059 0.096 0.000 1.212 603 L HN 0.539 nan 8.230 nan 0.000 0.420 604 I N 6.347 126.966 120.570 0.082 0.000 2.325 604 I HA 0.261 4.432 4.170 0.001 0.000 0.291 604 I C -0.603 175.573 176.117 0.097 0.000 1.019 604 I CA -0.300 61.052 61.300 0.086 0.000 1.302 604 I CB 0.857 38.912 38.000 0.093 0.000 1.401 604 I HN 0.449 nan 8.210 nan 0.000 0.485 605 L N 7.094 128.369 121.223 0.086 0.000 2.280 605 L HA 0.493 4.833 4.340 0.001 0.000 0.287 605 L C 0.155 177.068 176.870 0.071 0.000 1.023 605 L CA -0.207 54.687 54.840 0.091 0.000 0.819 605 L CB 1.164 43.275 42.059 0.087 0.000 1.212 605 L HN 0.660 nan 8.230 nan 0.000 0.420 606 S N 0.225 115.966 115.700 0.069 0.000 2.704 606 S HA 0.746 5.216 4.470 0.001 0.000 0.296 606 S C -1.062 173.572 174.600 0.058 0.000 1.138 606 S CA -0.983 57.244 58.200 0.045 0.000 0.875 606 S CB 2.434 65.640 63.200 0.009 0.000 1.151 606 S HN 0.556 nan 8.310 nan 0.000 0.500 610 S N -0.086 115.590 115.700 -0.040 0.000 2.382 610 S HA -0.036 4.434 4.470 0.001 0.000 0.228 610 S C 2.426 176.749 174.600 -0.462 0.000 1.027 610 S CA 1.542 59.663 58.200 -0.133 0.000 0.991 610 S CB -0.511 62.654 63.200 -0.058 0.000 0.823 610 S HN 0.466 nan 8.310 nan 0.000 0.469 611 L N 1.145 122.015 121.223 -0.589 0.000 2.189 611 L HA -0.128 4.212 4.340 0.001 0.000 0.214 611 L C 2.834 179.462 176.870 -0.404 0.000 1.097 611 L CA 1.543 55.896 54.840 -0.812 0.000 0.764 611 L CB -1.304 40.514 42.059 -0.403 0.000 0.900 611 L HN 0.392 nan 8.230 nan 0.000 0.436 612 T N -1.099 113.337 114.554 -0.197 0.000 2.962 612 T HA -0.096 4.255 4.350 0.001 0.000 0.270 612 T C 1.856 176.546 174.700 -0.017 0.000 1.088 612 T CA 1.532 63.590 62.100 -0.069 0.000 1.127 612 T CB -0.011 68.832 68.868 -0.042 0.000 0.883 612 T HN 0.572 nan 8.240 nan 0.000 0.493 613 S N -0.378 115.322 115.700 -0.000 0.000 2.526 613 S HA 0.199 4.669 4.470 0.001 0.000 0.220 613 S C 1.484 176.217 174.600 0.222 0.000 1.017 613 S CA -0.392 57.859 58.200 0.086 0.000 0.930 613 S CB -0.395 62.845 63.200 0.066 0.000 0.856 613 S HN 0.210 nan 8.310 nan 0.000 0.497 614 F N 3.580 123.547 119.950 0.029 0.000 2.063 614 F HA -0.044 4.483 4.527 0.000 0.000 0.298 614 F C 2.707 178.583 175.800 0.127 0.000 1.105 614 F CA 0.952 59.011 58.000 0.097 0.000 1.215 614 F CB -1.475 37.631 39.000 0.177 0.000 0.972 614 F HN 0.390 nan 8.300 nan 0.000 0.483 615 G N -0.534 108.436 108.800 0.284 0.000 2.491 615 G HA2 -0.334 3.627 3.960 0.001 0.000 0.218 615 G HA3 -0.334 3.627 3.960 0.001 0.000 0.218 615 G C 1.652 176.619 174.900 0.112 0.000 1.180 615 G CA 1.215 46.414 45.100 0.164 0.000 0.774 615 G HN 0.307 nan 8.290 nan 0.000 0.562 616 N N 0.460 119.210 118.700 0.084 0.000 2.120 616 N HA -0.042 4.699 4.740 0.001 0.000 0.188 616 N C 2.186 177.724 175.510 0.047 0.000 1.024 616 N CA 0.820 53.896 53.050 0.044 0.000 0.852 616 N CB -0.247 38.255 38.487 0.025 0.000 1.003 616 N HN 0.409 nan 8.380 nan 0.000 0.424 617 I N -0.236 120.368 120.570 0.058 0.000 2.226 617 I HA -0.237 3.933 4.170 0.001 0.000 0.245 617 I C 2.003 178.181 176.117 0.102 0.000 1.100 617 I CA 0.654 61.962 61.300 0.013 0.000 1.374 617 I CB -0.179 37.729 38.000 -0.153 0.000 1.057 617 I HN 0.114 nan 8.210 nan 0.000 0.413 618 L N 0.266 121.603 121.223 0.191 0.000 2.017 618 L HA -0.203 4.137 4.340 0.001 0.000 0.208 618 L C 2.584 179.501 176.870 0.077 0.000 1.073 618 L CA 2.108 57.048 54.840 0.166 0.000 0.745 618 L CB -0.828 41.311 42.059 0.134 0.000 0.894 618 L HN 0.180 nan 8.230 nan 0.000 0.432 619 T N -0.851 113.736 114.554 0.056 0.000 2.665 619 T HA -0.271 4.079 4.350 0.001 0.000 0.268 619 T C 1.648 176.362 174.700 0.023 0.000 1.035 619 T CA 1.591 63.708 62.100 0.028 0.000 1.151 619 T CB -0.253 68.623 68.868 0.014 0.000 0.862 619 T HN 0.443 nan 8.240 nan 0.000 0.438 620 E N 1.579 121.795 120.200 0.027 0.000 2.021 620 E HA -0.216 4.135 4.350 0.001 0.000 0.200 620 E C 2.118 178.732 176.600 0.023 0.000 1.015 620 E CA 2.101 58.512 56.400 0.019 0.000 0.824 620 E CB -0.399 29.309 29.700 0.013 0.000 0.762 620 E HN 0.628 nan 8.360 nan 0.000 0.454 621 E N -1.450 118.775 120.200 0.043 0.000 2.107 621 E HA -0.109 4.242 4.350 0.001 0.000 0.191 621 E C 1.340 177.956 176.600 0.026 0.000 0.982 621 E CA 0.976 57.402 56.400 0.044 0.000 0.809 621 E CB 0.100 29.855 29.700 0.092 0.000 0.756 621 E HN 0.284 nan 8.360 nan 0.000 0.459 622 L N -1.342 119.895 121.223 0.022 0.000 2.781 622 L HA 0.330 4.671 4.340 0.001 0.000 0.245 622 L C 1.279 178.150 176.870 0.002 0.000 1.118 622 L CA 0.986 55.829 54.840 0.004 0.000 0.918 622 L CB 1.038 43.092 42.059 -0.009 0.000 1.246 622 L HN 0.276 nan 8.230 nan 0.000 0.526 623 G N 0.385 109.189 108.800 0.006 0.000 2.162 623 G HA2 -0.282 3.679 3.960 0.001 0.000 0.260 623 G HA3 -0.282 3.679 3.960 0.001 0.000 0.260 623 G C 0.464 175.365 174.900 0.001 0.000 0.976 623 G CA 0.274 45.376 45.100 0.003 0.000 0.655 623 G HN 0.281 nan 8.290 nan 0.000 0.533 624 I N 0.910 121.481 120.570 0.002 0.000 2.352 624 I HA 0.283 4.454 4.170 0.001 0.000 0.290 624 I C 1.241 177.359 176.117 0.002 0.000 1.036 624 I CA -0.785 60.516 61.300 0.001 0.000 1.336 624 I CB 0.912 38.912 38.000 -0.001 0.000 1.407 624 I HN 0.031 nan 8.210 nan 0.000 0.497 625 R N 3.527 124.026 120.500 -0.002 0.000 2.522 625 R HA 0.196 4.537 4.340 0.001 0.000 0.284 625 R C -0.221 176.074 176.300 -0.008 0.000 1.032 625 R CA 0.620 56.715 56.100 -0.007 0.000 1.049 625 R CB 0.591 30.886 30.300 -0.008 0.000 0.956 625 R HN 0.571 nan 8.270 nan 0.000 0.422 626 T N 2.917 117.459 114.554 -0.019 0.000 2.916 626 T HA 0.412 4.762 4.350 0.001 0.000 0.305 626 T C -1.390 173.269 174.700 -0.069 0.000 1.119 626 T CA -0.827 61.262 62.100 -0.019 0.000 1.008 626 T CB 0.956 69.829 68.868 0.008 0.000 1.129 626 T HN 0.291 nan 8.240 nan 0.000 0.480 627 K N 2.343 122.697 120.400 -0.076 0.000 2.422 627 K HA 0.615 4.935 4.320 0.001 0.000 0.251 627 K C -1.029 175.531 176.600 -0.067 0.000 0.933 627 K CA -0.715 55.457 56.287 -0.192 0.000 0.798 627 K CB 2.322 34.621 32.500 -0.335 0.000 1.238 627 K HN 0.626 nan 8.250 nan 0.000 0.428 628 T N 1.037 115.549 114.554 -0.071 0.000 2.829 628 T HA 0.471 4.822 4.350 0.001 0.000 0.280 628 T C -0.444 174.381 174.700 0.208 0.000 0.999 628 T CA -0.598 61.543 62.100 0.070 0.000 0.983 628 T CB 1.686 70.584 68.868 0.050 0.000 0.968 628 T HN 0.155 nan 8.240 nan 0.000 0.446 629 V N 3.190 123.235 119.914 0.218 0.000 2.581 629 V HA 0.727 4.847 4.120 0.001 0.000 0.303 629 V C 0.659 176.813 176.094 0.101 0.000 1.041 629 V CA -0.843 61.577 62.300 0.200 0.000 0.907 629 V CB 1.822 33.774 31.823 0.216 0.000 0.994 629 V HN 1.116 nan 8.190 nan 0.000 0.442 633 S N 0.995 116.729 115.700 0.057 0.000 2.704 633 S HA 0.584 5.054 4.470 0.001 0.000 0.296 633 S C 0.983 175.576 174.600 -0.012 0.000 1.138 633 S CA 0.064 58.271 58.200 0.012 0.000 0.875 633 S CB 1.750 64.942 63.200 -0.014 0.000 1.151 633 S HN 0.837 nan 8.310 nan 0.000 0.500 634 T N 2.567 117.114 114.554 -0.013 0.000 2.624 634 T HA -0.106 4.244 4.350 0.001 0.000 0.266 634 T C -0.841 173.838 174.700 -0.035 0.000 1.050 634 T CA 2.256 64.345 62.100 -0.017 0.000 1.163 634 T CB -1.951 66.908 68.868 -0.015 0.000 0.861 634 T HN 0.700 nan 8.240 nan 0.000 0.443 635 P HA 0.025 nan 4.420 nan 0.000 0.218 635 P C 1.633 178.884 177.300 -0.080 0.000 1.149 635 P CA 0.744 63.799 63.100 -0.075 0.000 0.817 635 P CB -0.270 31.366 31.700 -0.106 0.000 0.785 636 V N 0.366 120.225 119.914 -0.092 0.000 2.307 636 V HA -0.177 3.944 4.120 0.001 0.000 0.245 636 V C 2.864 178.953 176.094 -0.010 0.000 1.045 636 V CA 1.572 63.833 62.300 -0.064 0.000 1.024 636 V CB -1.323 30.474 31.823 -0.043 0.000 0.651 636 V HN -0.073 nan 8.190 nan 0.000 0.449 637 V N 0.181 120.097 119.914 0.004 0.000 2.282 637 V HA -0.299 3.821 4.120 0.001 0.000 0.249 637 V C 2.449 178.546 176.094 0.005 0.000 1.057 637 V CA 2.359 64.668 62.300 0.015 0.000 1.032 637 V CB -0.756 31.077 31.823 0.017 0.000 0.645 637 V HN 0.536 nan 8.190 nan 0.000 0.447 638 L N 0.495 121.712 121.223 -0.009 0.000 1.989 638 L HA -0.186 4.154 4.340 0.001 0.000 0.211 638 L C 2.433 179.297 176.870 -0.010 0.000 1.071 638 L CA 2.589 57.422 54.840 -0.011 0.000 0.749 638 L CB -0.894 41.153 42.059 -0.020 0.000 0.890 638 L HN 0.410 nan 8.230 nan 0.000 0.431 639 E N 0.697 120.885 120.200 -0.019 0.000 2.023 639 E HA -0.084 4.267 4.350 0.001 0.000 0.196 639 E C 1.261 177.862 176.600 0.002 0.000 1.003 639 E CA 1.115 57.506 56.400 -0.015 0.000 0.809 639 E CB -0.746 28.936 29.700 -0.030 0.000 0.755 639 E HN 0.645 nan 8.360 nan 0.000 0.449 643 K N 1.264 121.671 120.400 0.012 0.000 2.148 643 K HA 0.080 4.401 4.320 0.001 0.000 0.204 643 K C 1.823 178.434 176.600 0.019 0.000 1.050 643 K CA 1.335 57.631 56.287 0.015 0.000 0.942 643 K CB -0.024 32.487 32.500 0.018 0.000 0.724 643 K HN 0.288 nan 8.250 nan 0.000 0.446 644 A N 1.793 124.626 122.820 0.023 0.000 1.902 644 A HA -0.153 4.168 4.320 0.001 0.000 0.217 644 A C 2.299 179.894 177.584 0.018 0.000 1.181 644 A CA 2.180 54.232 52.037 0.024 0.000 0.623 644 A CB -0.501 18.515 19.000 0.028 0.000 0.818 644 A HN 0.392 nan 8.150 nan 0.000 0.443 645 S N -0.688 115.021 115.700 0.015 0.000 2.527 645 S HA 0.109 4.579 4.470 0.001 0.000 0.222 645 S C 1.543 176.149 174.600 0.010 0.000 0.985 645 S CA 0.641 58.848 58.200 0.012 0.000 0.921 645 S CB -0.482 62.724 63.200 0.010 0.000 0.772 645 S HN 0.428 nan 8.310 nan 0.000 0.529 646 L N 0.886 122.115 121.223 0.010 0.000 2.552 646 L HA 0.290 4.631 4.340 0.001 0.000 0.227 646 L C 1.791 178.668 176.870 0.011 0.000 1.146 646 L CA 0.493 55.338 54.840 0.009 0.000 0.858 646 L CB -0.555 41.510 42.059 0.009 0.000 0.969 646 L HN 0.600 nan 8.230 nan 0.000 0.451 647 G N -0.089 108.719 108.800 0.013 0.000 2.130 647 G HA2 -0.201 3.760 3.960 0.001 0.000 0.216 647 G HA3 -0.201 3.760 3.960 0.001 0.000 0.216 647 G C 0.096 175.006 174.900 0.017 0.000 0.999 647 G CA -0.527 44.581 45.100 0.014 0.000 0.686 647 G HN 0.107 nan 8.290 nan 0.000 0.515 648 R N 0.436 120.948 120.500 0.020 0.000 2.615 648 R HA 0.535 4.875 4.340 0.001 0.000 0.270 648 R C 1.252 177.569 176.300 0.029 0.000 1.081 648 R CA -0.063 56.052 56.100 0.024 0.000 1.154 648 R CB -0.140 30.176 30.300 0.026 0.000 1.063 648 R HN 0.518 nan 8.270 nan 0.000 0.519 649 G N 0.728 109.546 108.800 0.031 0.000 2.554 649 G HA2 0.099 4.060 3.960 0.001 0.000 0.238 649 G HA3 0.099 4.060 3.960 0.001 0.000 0.238 649 G C 0.985 175.915 174.900 0.049 0.000 1.259 649 G CA -0.519 44.602 45.100 0.035 0.000 0.843 649 G HN 0.501 nan 8.290 nan 0.000 0.582 650 L N 0.289 121.540 121.223 0.046 0.000 2.012 650 L HA -0.090 4.251 4.340 0.001 0.000 0.210 650 L C 2.566 179.492 176.870 0.094 0.000 1.073 650 L CA 2.090 56.966 54.840 0.059 0.000 0.748 650 L CB -0.409 41.669 42.059 0.032 0.000 0.891 650 L HN 0.597 nan 8.230 nan 0.000 0.431 651 E N -0.185 120.060 120.200 0.076 0.000 2.058 651 E HA -0.274 4.077 4.350 0.001 0.000 0.194 651 E C 2.003 178.689 176.600 0.142 0.000 0.997 651 E CA 1.485 57.952 56.400 0.112 0.000 0.801 651 E CB -0.488 29.255 29.700 0.073 0.000 0.746 651 E HN 0.615 nan 8.360 nan 0.000 0.450 652 D N 0.245 120.700 120.400 0.092 0.000 2.104 652 D HA -0.159 4.482 4.640 0.001 0.000 0.194 652 D C 2.152 178.498 176.300 0.076 0.000 0.994 652 D CA 1.099 55.142 54.000 0.072 0.000 0.830 652 D CB -0.072 40.758 40.800 0.049 0.000 0.959 652 D HN 0.192 nan 8.370 nan 0.000 0.452 653 I N -0.044 120.579 120.570 0.088 0.000 2.439 653 I HA -0.233 3.938 4.170 0.001 0.000 0.251 653 I C 2.388 178.572 176.117 0.113 0.000 1.139 653 I CA 0.478 61.827 61.300 0.082 0.000 1.438 653 I CB -0.408 37.640 38.000 0.080 0.000 1.085 653 I HN 0.065 nan 8.210 nan 0.000 0.427 654 Y N 2.168 122.489 120.300 0.035 0.000 2.070 654 Y HA -0.316 4.234 4.550 0.001 0.000 0.280 654 Y C 2.718 178.649 175.900 0.051 0.000 1.148 654 Y CA 1.683 59.809 58.100 0.044 0.000 1.125 654 Y CB -0.458 38.023 38.460 0.035 0.000 0.975 654 Y HN 0.095 nan 8.280 nan 0.000 0.492 655 Q N 0.268 120.047 119.800 -0.035 0.000 2.096 655 Q HA -0.225 4.116 4.340 0.001 0.000 0.208 655 Q C 2.533 178.471 176.000 -0.103 0.000 0.993 655 Q CA 1.872 57.607 55.803 -0.112 0.000 0.862 655 Q CB -1.042 27.713 28.738 0.028 0.000 0.915 655 Q HN 0.505 nan 8.270 nan 0.000 0.416 656 S N 0.373 116.049 115.700 -0.039 0.000 2.380 656 S HA -0.235 4.235 4.470 0.001 0.000 0.229 656 S C 2.174 176.744 174.600 -0.049 0.000 1.050 656 S CA 1.609 59.791 58.200 -0.030 0.000 1.100 656 S CB -0.543 62.652 63.200 -0.008 0.000 0.984 656 S HN 0.500 nan 8.310 nan 0.000 0.434 657 C N 1.487 120.751 119.300 -0.060 0.000 2.413 657 C HA -0.054 4.407 4.460 0.001 0.000 0.277 657 C C 2.723 177.735 174.990 0.037 0.000 1.228 657 C CA 0.542 59.544 59.018 -0.028 0.000 1.731 657 C CB -1.401 26.339 27.740 -0.001 0.000 2.042 657 C HN 0.543 nan 8.230 nan 0.000 0.468 658 E N 0.447 120.580 120.200 -0.111 0.000 2.160 658 E HA -0.226 4.125 4.350 0.001 0.000 0.195 658 E C 2.018 178.679 176.600 0.102 0.000 0.991 658 E CA 1.248 57.631 56.400 -0.029 0.000 0.810 658 E CB -0.553 28.966 29.700 -0.301 0.000 0.742 658 E HN 0.695 nan 8.360 nan 0.000 0.466 659 Q N 0.472 120.278 119.800 0.011 0.000 2.084 659 Q HA -0.057 4.283 4.340 0.001 0.000 0.202 659 Q C 2.249 178.250 176.000 0.001 0.000 0.978 659 Q CA 0.943 56.752 55.803 0.010 0.000 0.844 659 Q CB -0.270 28.458 28.738 -0.017 0.000 0.898 659 Q HN 0.270 nan 8.270 nan 0.000 0.426 660 L N -0.554 120.637 121.223 -0.053 0.000 2.137 660 L HA -0.224 4.117 4.340 0.001 0.000 0.213 660 L C 1.898 178.629 176.870 -0.232 0.000 1.085 660 L CA 1.212 55.947 54.840 -0.176 0.000 0.760 660 L CB -0.446 41.437 42.059 -0.294 0.000 0.893 660 L HN 0.281 nan 8.230 nan 0.000 0.434 661 F N -0.492 119.428 119.950 -0.049 0.000 2.149 661 F HA -0.122 4.406 4.527 0.001 0.000 0.294 661 F C 2.679 178.460 175.800 -0.033 0.000 1.095 661 F CA 0.889 58.865 58.000 -0.039 0.000 1.276 661 F CB -0.334 38.639 39.000 -0.044 0.000 1.023 661 F HN -0.040 nan 8.300 nan 0.000 0.480 662 E N 0.511 120.806 120.200 0.159 0.000 2.160 662 E HA -0.184 4.166 4.350 0.001 0.000 0.195 662 E C 1.619 178.242 176.600 0.038 0.000 0.991 662 E CA 1.052 57.498 56.400 0.076 0.000 0.810 662 E CB -0.274 29.454 29.700 0.048 0.000 0.742 662 E HN 0.434 nan 8.360 nan 0.000 0.466 663 N N 0.646 119.356 118.700 0.016 0.000 2.178 663 N HA -0.043 4.697 4.740 0.001 0.000 0.189 663 N C 0.650 176.152 175.510 -0.013 0.000 1.048 663 N CA 0.264 53.310 53.050 -0.007 0.000 0.855 663 N CB -0.228 38.243 38.487 -0.026 0.000 1.028 663 N HN 0.001 nan 8.380 nan 0.000 0.441 664 K N 0.000 120.377 120.400 -0.038 0.000 2.780 664 K HA 0.000 4.320 4.320 0.001 0.000 0.191 664 K CA 0.000 56.258 56.287 -0.049 0.000 0.838 664 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 664 K HN 0.000 nan 8.250 nan 0.000 0.543