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 2qkt_1_A DATA FIRST_RESID 580 DATA SEQUENCE LEKFNVDLMK KAGKELGLSL SPNEIGcTIA DLIQGQYPEI DSKLQRGDII DATA SEQUENCE TKFNGDALEG LPFQVcYALF KGANGKVSME VTRPK 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 580 L HA 0.000 nan 4.340 nan 0.000 0.249 580 L C 0.000 176.906 176.870 0.060 0.000 1.165 580 L CA 0.000 54.866 54.840 0.044 0.000 0.813 580 L CB 0.000 42.077 42.059 0.030 0.000 0.961 581 E N 3.676 123.931 120.200 0.091 0.000 2.266 581 E HA 0.536 4.886 4.350 0.000 0.000 0.268 581 E C -1.566 175.126 176.600 0.153 0.000 0.879 581 E CA -1.007 55.477 56.400 0.139 0.000 0.762 581 E CB 2.652 32.467 29.700 0.192 0.000 1.199 581 E HN 0.355 nan 8.360 nan 0.000 0.422 582 K N 2.765 123.251 120.400 0.143 0.000 2.426 582 K HA 0.521 4.841 4.320 0.000 0.000 0.254 582 K C -1.146 175.545 176.600 0.152 0.000 0.936 582 K CA -0.601 55.715 56.287 0.048 0.000 0.801 582 K CB 1.150 33.654 32.500 0.005 0.000 1.139 582 K HN 0.395 nan 8.250 nan 0.000 0.424 583 F N -0.964 118.996 119.950 0.018 0.000 2.715 583 F HA 0.553 5.080 4.527 0.000 0.000 0.318 583 F C -1.141 174.670 175.800 0.019 0.000 1.141 583 F CA -1.223 56.786 58.000 0.016 0.000 0.950 583 F CB 1.169 40.179 39.000 0.016 0.000 1.374 583 F HN 0.190 nan 8.300 nan 0.000 0.477 584 N N 0.256 119.107 118.700 0.251 0.000 2.335 584 N HA 0.694 5.435 4.740 0.000 0.000 0.304 584 N C -1.729 173.920 175.510 0.231 0.000 1.135 584 N CA -0.586 52.540 53.050 0.127 0.000 0.817 584 N CB 2.629 41.158 38.487 0.070 0.000 1.294 584 N HN 0.521 nan 8.380 nan 0.000 0.497 585 V N 1.108 121.107 119.914 0.141 0.000 2.577 585 V HA 0.391 4.511 4.120 0.000 0.000 0.303 585 V C -0.931 175.200 176.094 0.061 0.000 1.042 585 V CA -0.751 61.635 62.300 0.142 0.000 0.872 585 V CB 2.123 34.052 31.823 0.177 0.000 0.998 585 V HN 0.553 nan 8.190 nan 0.000 0.423 586 D N 4.980 125.405 120.400 0.041 0.000 2.787 586 D HA 0.737 5.377 4.640 0.000 0.000 0.246 586 D C -1.085 175.214 176.300 -0.003 0.000 1.150 586 D CA -0.240 53.761 54.000 0.002 0.000 0.864 586 D CB 3.000 43.800 40.800 0.000 0.000 1.481 586 D HN 0.445 nan 8.370 nan 0.000 0.509 587 L N -1.218 119.984 121.223 -0.035 0.000 2.568 587 L HA 0.686 5.027 4.340 0.000 0.000 0.257 587 L C -1.298 175.543 176.870 -0.048 0.000 1.024 587 L CA -1.034 53.786 54.840 -0.034 0.000 0.854 587 L CB 1.461 43.469 42.059 -0.086 0.000 1.460 587 L HN 0.174 nan 8.230 nan 0.000 0.409 588 M N 1.728 121.333 119.600 0.007 0.000 2.101 588 M HA 0.495 4.975 4.480 0.000 0.000 0.340 588 M C -0.380 175.962 176.300 0.071 0.000 1.057 588 M CA -0.174 55.141 55.300 0.024 0.000 0.984 588 M CB 1.024 33.654 32.600 0.050 0.000 1.560 588 M HN 0.655 nan 8.290 nan 0.000 0.435 589 K N 3.803 124.212 120.400 0.014 0.000 2.326 589 K HA 0.232 4.552 4.320 0.000 0.000 0.275 589 K C -0.704 176.002 176.600 0.178 0.000 1.018 589 K CA 0.036 56.371 56.287 0.080 0.000 0.962 589 K CB 0.701 33.205 32.500 0.006 0.000 0.953 589 K HN 0.601 nan 8.250 nan 0.000 0.475 590 K N 1.696 122.262 120.400 0.276 0.000 2.164 590 K HA 0.307 4.628 4.320 0.000 0.000 0.258 590 K C -0.572 176.095 176.600 0.111 0.000 0.951 590 K CA -0.764 55.608 56.287 0.142 0.000 0.844 590 K CB 1.754 34.300 32.500 0.077 0.000 1.099 590 K HN 0.598 nan 8.250 nan 0.000 0.435 591 A N 1.373 124.235 122.820 0.069 0.000 2.567 591 A HA 0.326 4.646 4.320 0.000 0.000 0.240 591 A C 1.274 178.886 177.584 0.047 0.000 1.053 591 A CA 1.023 53.093 52.037 0.055 0.000 0.755 591 A CB -0.863 18.160 19.000 0.038 0.000 0.978 591 A HN 0.994 nan 8.150 nan 0.000 0.507 592 G N 1.331 110.162 108.800 0.051 0.000 2.162 592 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 592 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 592 G C 0.298 175.222 174.900 0.041 0.000 0.976 592 G CA 0.917 46.040 45.100 0.039 0.000 0.655 592 G HN 0.974 nan 8.290 nan 0.000 0.533 593 K N 1.009 121.451 120.400 0.069 0.000 2.473 593 K HA 0.435 4.756 4.320 0.000 0.000 0.246 593 K C -0.046 176.665 176.600 0.186 0.000 1.011 593 K CA -0.574 55.754 56.287 0.068 0.000 0.984 593 K CB 0.503 32.984 32.500 -0.031 0.000 1.250 593 K HN 0.300 nan 8.250 nan 0.000 0.454 594 E N 2.493 122.771 120.200 0.131 0.000 2.404 594 E HA -0.020 4.330 4.350 0.000 0.000 0.261 594 E C 1.122 177.830 176.600 0.180 0.000 1.074 594 E CA -0.024 56.450 56.400 0.123 0.000 0.917 594 E CB 0.628 30.375 29.700 0.078 0.000 0.965 594 E HN 0.477 nan 8.360 nan 0.000 0.433 595 L N 1.361 122.592 121.223 0.012 0.000 2.083 595 L HA -0.068 4.272 4.340 0.000 0.000 0.209 595 L C 1.476 178.351 176.870 0.008 0.000 1.083 595 L CA 1.120 55.900 54.840 -0.100 0.000 0.752 595 L CB -0.644 41.084 42.059 -0.552 0.000 0.899 595 L HN 0.954 nan 8.230 nan 0.000 0.433 596 G N 0.225 109.031 108.800 0.010 0.000 2.137 596 G HA2 -0.253 3.707 3.960 0.000 0.000 0.237 596 G HA3 -0.253 3.707 3.960 0.000 0.000 0.237 596 G C 0.021 174.950 174.900 0.048 0.000 1.002 596 G CA -0.164 44.963 45.100 0.045 0.000 0.702 596 G HN 0.206 nan 8.290 nan 0.000 0.515 597 L N 0.473 121.725 121.223 0.048 0.000 2.343 597 L HA 0.753 5.093 4.340 0.000 0.000 0.275 597 L C 0.510 177.486 176.870 0.177 0.000 1.056 597 L CA -0.683 54.224 54.840 0.112 0.000 0.804 597 L CB 2.048 44.187 42.059 0.134 0.000 1.203 597 L HN 0.166 nan 8.230 nan 0.000 0.440 598 S N 3.012 118.797 115.700 0.140 0.000 2.552 598 S HA 0.714 5.184 4.470 0.000 0.000 0.314 598 S C -0.691 173.984 174.600 0.125 0.000 1.099 598 S CA -0.609 57.667 58.200 0.127 0.000 1.070 598 S CB 0.604 63.855 63.200 0.086 0.000 0.998 598 S HN 0.431 nan 8.310 nan 0.000 0.474 599 L N 3.379 124.680 121.223 0.131 0.000 2.313 599 L HA 0.805 5.145 4.340 0.000 0.000 0.268 599 L C -0.007 176.961 176.870 0.164 0.000 1.010 599 L CA -0.870 54.030 54.840 0.101 0.000 0.814 599 L CB 2.104 44.168 42.059 0.009 0.000 1.304 599 L HN 0.748 nan 8.230 nan 0.000 0.441 600 S N -0.384 115.380 115.700 0.107 0.000 2.564 600 S HA 0.665 5.135 4.470 0.000 0.000 0.274 600 S C -2.993 171.618 174.600 0.020 0.000 1.124 600 S CA -1.611 56.677 58.200 0.145 0.000 0.869 600 S CB 2.004 65.280 63.200 0.126 0.000 1.105 600 S HN 0.249 nan 8.310 nan 0.000 0.472 601 P HA 0.269 nan 4.420 nan 0.000 0.268 601 P C -0.834 176.452 177.300 -0.024 0.000 1.205 601 P CA -0.123 62.952 63.100 -0.041 0.000 0.771 601 P CB 0.336 32.026 31.700 -0.016 0.000 0.858 602 N N 1.528 120.211 118.700 -0.028 0.000 2.284 602 N HA 0.043 4.783 4.740 0.000 0.000 0.289 602 N C 0.693 176.190 175.510 -0.020 0.000 1.179 602 N CA -0.481 52.556 53.050 -0.021 0.000 0.774 602 N CB 1.605 40.081 38.487 -0.018 0.000 1.548 602 N HN 0.382 nan 8.380 nan 0.000 0.473 603 E N 1.782 121.971 120.200 -0.017 0.000 2.114 603 E HA -0.184 4.166 4.350 0.000 0.000 0.199 603 E C 1.250 177.841 176.600 -0.014 0.000 1.008 603 E CA 1.681 58.072 56.400 -0.015 0.000 0.810 603 E CB -0.052 29.640 29.700 -0.013 0.000 0.739 603 E HN 0.684 nan 8.360 nan 0.000 0.456 604 I N -3.850 116.710 120.570 -0.017 0.000 3.914 604 I HA 0.513 4.684 4.170 0.000 0.000 0.333 604 I C 0.590 176.692 176.117 -0.025 0.000 1.449 604 I CA 0.004 61.293 61.300 -0.019 0.000 1.135 604 I CB 0.981 38.970 38.000 -0.018 0.000 1.073 604 I HN 0.160 nan 8.210 nan 0.000 0.401 605 G N 0.663 109.445 108.800 -0.030 0.000 2.534 605 G HA2 0.138 4.098 3.960 0.000 0.000 0.142 605 G HA3 0.138 4.098 3.960 0.000 0.000 0.142 605 G C -1.572 173.294 174.900 -0.056 0.000 1.178 605 G CA -0.203 44.873 45.100 -0.042 0.000 1.037 605 G HN 0.154 nan 8.290 nan 0.000 0.474 606 c N 1.497 120.059 118.600 -0.063 0.000 2.322 606 c HA 0.739 5.310 4.570 0.000 0.000 0.324 606 c C 0.611 174.682 174.090 -0.032 0.000 1.249 606 c CA -0.363 55.921 56.329 -0.075 0.000 1.453 606 c CB 0.094 42.521 42.510 -0.138 0.000 2.145 606 c HN 0.731 nan 8.230 nan 0.000 0.466 607 T N 3.702 118.249 114.554 -0.011 0.000 2.919 607 T HA 0.291 4.641 4.350 0.000 0.000 0.302 607 T C 0.271 174.993 174.700 0.038 0.000 1.031 607 T CA 0.170 62.279 62.100 0.015 0.000 1.127 607 T CB 0.383 69.263 68.868 0.020 0.000 0.952 607 T HN 0.467 nan 8.240 nan 0.000 0.540 608 I N 2.999 123.601 120.570 0.053 0.000 2.281 608 I HA 0.213 4.383 4.170 0.000 0.000 0.293 608 I C 1.307 177.464 176.117 0.067 0.000 1.085 608 I CA -0.419 60.927 61.300 0.076 0.000 1.257 608 I CB 0.784 38.837 38.000 0.089 0.000 1.430 608 I HN 0.802 nan 8.210 nan 0.000 0.489 609 A N 4.565 127.426 122.820 0.069 0.000 1.930 609 A HA -0.007 4.313 4.320 0.000 0.000 0.215 609 A C 0.755 178.372 177.584 0.055 0.000 1.176 609 A CA 1.178 53.251 52.037 0.060 0.000 0.632 609 A CB 0.040 19.079 19.000 0.065 0.000 0.819 609 A HN 0.647 nan 8.150 nan 0.000 0.445 610 D N -2.254 118.183 120.400 0.063 0.000 2.615 610 D HA 0.569 5.209 4.640 0.000 0.000 0.267 610 D C -1.539 174.798 176.300 0.063 0.000 1.236 610 D CA -0.208 53.825 54.000 0.055 0.000 0.839 610 D CB 1.815 42.644 40.800 0.047 0.000 1.380 610 D HN 0.358 nan 8.370 nan 0.000 0.433 611 L N -1.601 119.654 121.223 0.054 0.000 2.622 611 L HA 0.638 4.979 4.340 0.000 0.000 0.258 611 L C -1.521 175.376 176.870 0.045 0.000 0.996 611 L CA -0.759 54.114 54.840 0.055 0.000 0.858 611 L CB 1.405 43.499 42.059 0.058 0.000 1.449 611 L HN 0.316 nan 8.230 nan 0.000 0.411 612 I N 1.970 122.568 120.570 0.046 0.000 2.312 612 I HA 0.355 4.526 4.170 0.000 0.000 0.290 612 I C -0.012 176.128 176.117 0.038 0.000 1.008 612 I CA -0.307 61.016 61.300 0.038 0.000 1.226 612 I CB 1.566 39.588 38.000 0.038 0.000 1.371 612 I HN 0.786 nan 8.210 nan 0.000 0.468 613 Q N 5.174 124.991 119.800 0.029 0.000 2.332 613 Q HA 0.309 4.650 4.340 0.000 0.000 0.263 613 Q C 0.955 176.964 176.000 0.015 0.000 0.979 613 Q CA 0.849 56.667 55.803 0.025 0.000 0.885 613 Q CB 0.840 29.590 28.738 0.019 0.000 1.218 613 Q HN 0.964 nan 8.270 nan 0.000 0.405 614 G N 2.574 111.382 108.800 0.013 0.000 2.179 614 G HA2 -0.216 3.744 3.960 0.000 0.000 0.220 614 G HA3 -0.216 3.744 3.960 0.000 0.000 0.220 614 G C 0.662 175.539 174.900 -0.038 0.000 0.990 614 G CA 0.268 45.361 45.100 -0.011 0.000 0.646 614 G HN 0.606 nan 8.290 nan 0.000 0.517 615 Q N -0.785 119.010 119.800 -0.008 0.000 2.008 615 Q HA 0.182 4.523 4.340 0.000 0.000 0.196 615 Q C 0.230 176.088 176.000 -0.236 0.000 0.973 615 Q CA 1.266 57.033 55.803 -0.060 0.000 0.826 615 Q CB 0.080 28.893 28.738 0.125 0.000 0.894 615 Q HN 0.627 nan 8.270 nan 0.000 0.439 616 Y N -1.345 118.944 120.300 -0.018 0.000 2.406 616 Y HA 0.241 4.791 4.550 0.000 0.000 0.340 616 Y C -1.716 174.179 175.900 -0.008 0.000 0.975 616 Y CA -2.310 55.781 58.100 -0.015 0.000 1.056 616 Y CB 1.931 40.377 38.460 -0.023 0.000 1.210 616 Y HN -0.037 nan 8.280 nan 0.000 0.448 617 P HA -0.161 nan 4.420 nan 0.000 0.216 617 P C 0.769 178.117 177.300 0.080 0.000 1.150 617 P CA 1.676 64.818 63.100 0.070 0.000 0.837 617 P CB 0.488 32.216 31.700 0.047 0.000 0.786 618 E N -0.823 119.443 120.200 0.110 0.000 2.110 618 E HA -0.143 4.207 4.350 0.000 0.000 0.193 618 E C 1.960 178.606 176.600 0.076 0.000 0.988 618 E CA 1.004 57.452 56.400 0.079 0.000 0.804 618 E CB -0.828 28.914 29.700 0.070 0.000 0.745 618 E HN 0.282 nan 8.360 nan 0.000 0.458 619 I N 0.967 121.594 120.570 0.095 0.000 2.233 619 I HA -0.206 3.965 4.170 0.000 0.000 0.243 619 I C 1.418 177.577 176.117 0.069 0.000 1.093 619 I CA 0.985 62.335 61.300 0.082 0.000 1.380 619 I CB -0.222 37.828 38.000 0.085 0.000 1.067 619 I HN 0.033 nan 8.210 nan 0.000 0.413 620 D N 0.502 120.941 120.400 0.065 0.000 2.218 620 D HA -0.132 4.509 4.640 0.000 0.000 0.204 620 D C 2.240 178.553 176.300 0.022 0.000 0.976 620 D CA 1.172 55.196 54.000 0.040 0.000 0.853 620 D CB -0.039 40.780 40.800 0.032 0.000 0.939 620 D HN 0.193 nan 8.370 nan 0.000 0.481 621 S N -0.403 115.308 115.700 0.019 0.000 2.458 621 S HA 0.051 4.521 4.470 0.000 0.000 0.223 621 S C 1.539 176.111 174.600 -0.046 0.000 1.019 621 S CA 0.497 58.691 58.200 -0.011 0.000 0.937 621 S CB 0.506 63.702 63.200 -0.008 0.000 0.788 621 S HN 0.264 nan 8.310 nan 0.000 0.511 622 K N -0.257 120.128 120.400 -0.025 0.000 2.491 622 K HA 0.333 4.654 4.320 0.000 0.000 0.211 622 K C -0.371 176.236 176.600 0.012 0.000 1.210 622 K CA 0.051 56.273 56.287 -0.108 0.000 1.003 622 K CB 0.697 33.130 32.500 -0.112 0.000 1.009 622 K HN 0.165 nan 8.250 nan 0.000 0.577 623 L N 1.791 123.078 121.223 0.107 0.000 2.331 623 L HA 0.387 4.727 4.340 0.000 0.000 0.275 623 L C -0.468 176.469 176.870 0.112 0.000 1.022 623 L CA -0.635 54.309 54.840 0.174 0.000 0.812 623 L CB 1.699 43.857 42.059 0.165 0.000 1.257 623 L HN 0.003 nan 8.230 nan 0.000 0.435 624 Q N 1.409 121.286 119.800 0.128 0.000 2.456 624 Q HA 0.465 4.806 4.340 0.000 0.000 0.284 624 Q C -1.189 174.863 176.000 0.087 0.000 1.061 624 Q CA -1.099 54.757 55.803 0.089 0.000 0.799 624 Q CB 2.822 31.606 28.738 0.076 0.000 1.445 624 Q HN 0.466 nan 8.270 nan 0.000 0.411 625 R N -0.037 120.502 120.500 0.066 0.000 2.585 625 R HA 0.225 4.565 4.340 0.000 0.000 0.275 625 R C 0.822 177.157 176.300 0.059 0.000 1.018 625 R CA 1.411 57.547 56.100 0.060 0.000 1.072 625 R CB 0.031 30.359 30.300 0.048 0.000 0.953 625 R HN 1.002 nan 8.270 nan 0.000 0.419 626 G N 1.832 110.665 108.800 0.055 0.000 2.254 626 G HA2 -0.223 3.737 3.960 0.000 0.000 0.225 626 G HA3 -0.223 3.737 3.960 0.000 0.000 0.225 626 G C -0.187 174.744 174.900 0.052 0.000 1.003 626 G CA -0.137 44.992 45.100 0.048 0.000 0.622 626 G HN 0.602 nan 8.290 nan 0.000 0.507 627 D N 0.742 121.184 120.400 0.070 0.000 2.399 627 D HA 0.482 5.122 4.640 0.000 0.000 0.241 627 D C 0.793 177.108 176.300 0.026 0.000 1.133 627 D CA 0.425 54.463 54.000 0.064 0.000 0.890 627 D CB 0.857 41.725 40.800 0.113 0.000 1.201 627 D HN 0.405 nan 8.370 nan 0.000 0.432 628 I N 2.165 122.728 120.570 -0.013 0.000 2.389 628 I HA 0.267 4.437 4.170 0.000 0.000 0.288 628 I C 0.171 176.259 176.117 -0.050 0.000 0.999 628 I CA -0.712 60.573 61.300 -0.024 0.000 1.129 628 I CB 1.336 39.320 38.000 -0.026 0.000 1.288 628 I HN 0.070 nan 8.210 nan 0.000 0.444 629 I N 5.801 126.357 120.570 -0.024 0.000 2.379 629 I HA 0.057 4.227 4.170 0.000 0.000 0.290 629 I C 1.394 177.500 176.117 -0.018 0.000 1.063 629 I CA 0.112 61.406 61.300 -0.010 0.000 1.351 629 I CB 1.137 39.161 38.000 0.041 0.000 1.410 629 I HN 0.719 nan 8.210 nan 0.000 0.505 630 T N 1.945 116.482 114.554 -0.027 0.000 3.037 630 T HA 0.132 4.482 4.350 0.000 0.000 0.251 630 T C 0.534 175.235 174.700 0.002 0.000 1.079 630 T CA 0.042 62.129 62.100 -0.022 0.000 1.067 630 T CB 0.337 69.182 68.868 -0.038 0.000 0.948 630 T HN 0.524 nan 8.240 nan 0.000 0.496 631 K N -0.227 120.192 120.400 0.030 0.000 2.525 631 K HA 0.535 4.855 4.320 0.000 0.000 0.254 631 K C -2.424 174.260 176.600 0.140 0.000 0.934 631 K CA -0.977 55.343 56.287 0.055 0.000 0.802 631 K CB 2.104 34.611 32.500 0.011 0.000 1.295 631 K HN 0.100 nan 8.250 nan 0.000 0.433 632 F N 4.352 124.288 119.950 -0.024 0.000 2.536 632 F HA 0.355 4.882 4.527 0.001 0.000 0.322 632 F C -0.348 175.452 175.800 -0.001 0.000 1.144 632 F CA -0.521 57.478 58.000 -0.001 0.000 0.924 632 F CB 1.159 40.153 39.000 -0.009 0.000 1.181 632 F HN 0.735 nan 8.300 nan 0.000 0.438 633 N N 4.226 122.563 118.700 -0.605 0.000 2.707 633 N HA -0.207 4.533 4.740 0.000 0.000 0.253 633 N C 1.005 176.414 175.510 -0.168 0.000 0.998 633 N CA 1.621 54.421 53.050 -0.416 0.000 0.751 633 N CB -1.038 37.153 38.487 -0.493 0.000 0.920 633 N HN 1.321 nan 8.380 nan 0.000 0.539 634 G N -1.417 107.318 108.800 -0.109 0.000 2.225 634 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 634 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 634 G C -0.453 174.434 174.900 -0.022 0.000 0.988 634 G CA 0.365 45.432 45.100 -0.055 0.000 0.625 634 G HN 0.492 nan 8.290 nan 0.000 0.527 635 D N 1.555 121.956 120.400 0.001 0.000 2.329 635 D HA 0.588 5.228 4.640 0.000 0.000 0.232 635 D C 0.679 176.995 176.300 0.028 0.000 1.088 635 D CA 0.608 54.621 54.000 0.021 0.000 0.835 635 D CB 1.376 42.203 40.800 0.044 0.000 1.078 635 D HN 0.629 nan 8.370 nan 0.000 0.495 636 A N 2.771 125.596 122.820 0.008 0.000 2.477 636 A HA 0.166 4.486 4.320 0.000 0.000 0.246 636 A C 1.249 178.833 177.584 -0.000 0.000 1.078 636 A CA -0.093 51.946 52.037 0.003 0.000 0.770 636 A CB 0.265 19.262 19.000 -0.006 0.000 1.011 636 A HN 0.704 nan 8.150 nan 0.000 0.494 637 L N 1.176 122.396 121.223 -0.005 0.000 2.416 637 L HA 0.126 4.467 4.340 0.000 0.000 0.216 637 L C 1.227 178.079 176.870 -0.030 0.000 1.098 637 L CA 0.246 55.072 54.840 -0.024 0.000 0.840 637 L CB -0.197 41.840 42.059 -0.035 0.000 0.981 637 L HN 0.827 nan 8.230 nan 0.000 0.462 638 E N 0.579 120.766 120.200 -0.022 0.000 2.366 638 E HA 0.227 4.578 4.350 0.000 0.000 0.266 638 E C 0.928 177.518 176.600 -0.016 0.000 1.015 638 E CA 0.781 57.170 56.400 -0.019 0.000 0.906 638 E CB 0.493 30.184 29.700 -0.015 0.000 0.979 638 E HN 0.297 nan 8.360 nan 0.000 0.443 639 G N 3.821 112.613 108.800 -0.014 0.000 2.232 639 G HA2 -0.246 3.714 3.960 0.000 0.000 0.226 639 G HA3 -0.246 3.714 3.960 0.000 0.000 0.226 639 G C 0.212 175.102 174.900 -0.018 0.000 0.996 639 G CA -0.006 45.087 45.100 -0.011 0.000 0.626 639 G HN 0.476 nan 8.290 nan 0.000 0.509 640 L N 1.569 122.773 121.223 -0.031 0.000 2.453 640 L HA 0.439 4.780 4.340 0.000 0.000 0.261 640 L C -1.544 175.289 176.870 -0.060 0.000 1.179 640 L CA -1.904 52.906 54.840 -0.051 0.000 0.813 640 L CB 0.155 42.173 42.059 -0.068 0.000 1.110 640 L HN -0.073 nan 8.230 nan 0.000 0.466 641 P HA -0.084 nan 4.420 nan 0.000 0.265 641 P C 0.377 177.551 177.300 -0.211 0.000 1.187 641 P CA -0.092 62.919 63.100 -0.150 0.000 0.766 641 P CB 0.294 31.861 31.700 -0.221 0.000 0.820 642 F N 2.294 122.173 119.950 -0.118 0.000 2.202 642 F HA -0.239 4.288 4.527 0.000 0.000 0.301 642 F C 1.735 177.335 175.800 -0.333 0.000 1.082 642 F CA 1.161 59.048 58.000 -0.188 0.000 1.313 642 F CB -1.318 37.600 39.000 -0.137 0.000 1.024 642 F HN 0.276 nan 8.300 nan 0.000 0.495 643 Q N 1.608 120.774 119.800 -1.058 0.000 2.500 643 Q HA -0.077 4.263 4.340 0.000 0.000 0.213 643 Q C 2.192 177.913 176.000 -0.466 0.000 0.974 643 Q CA 1.240 56.596 55.803 -0.746 0.000 0.918 643 Q CB -1.284 27.100 28.738 -0.590 0.000 0.980 643 Q HN 0.526 nan 8.270 nan 0.000 0.505 644 V N 0.945 120.629 119.914 -0.384 0.000 2.594 644 V HA -0.212 3.908 4.120 0.000 0.000 0.253 644 V C 1.830 177.725 176.094 -0.332 0.000 1.069 644 V CA 1.571 63.702 62.300 -0.282 0.000 1.082 644 V CB -0.583 31.112 31.823 -0.214 0.000 0.680 644 V HN 0.595 nan 8.190 nan 0.000 0.469 645 c N -0.197 118.142 118.600 -0.436 0.000 2.472 645 c HA -0.007 4.563 4.570 0.000 0.000 0.278 645 c C 2.052 175.966 174.090 -0.294 0.000 1.447 645 c CA 0.388 56.463 56.329 -0.424 0.000 1.773 645 c CB -1.862 40.393 42.510 -0.425 0.000 1.793 645 c HN 0.724 nan 8.230 nan 0.000 0.544 646 Y N -0.236 119.974 120.300 -0.150 0.000 2.466 646 Y HA 0.326 4.876 4.550 0.001 0.000 0.272 646 Y C 1.679 177.496 175.900 -0.139 0.000 1.169 646 Y CA 0.239 58.270 58.100 -0.115 0.000 1.285 646 Y CB 0.120 38.541 38.460 -0.063 0.000 1.078 646 Y HN 0.250 nan 8.280 nan 0.000 0.523 647 A N -0.363 122.407 122.820 -0.084 0.000 2.639 647 A HA 0.176 4.496 4.320 0.000 0.000 0.221 647 A C 0.716 178.147 177.584 -0.255 0.000 0.879 647 A CA -0.287 51.682 52.037 -0.114 0.000 1.189 647 A CB -0.761 18.211 19.000 -0.046 0.000 1.231 647 A HN 0.309 nan 8.150 nan 0.000 0.457 648 L N -0.589 120.324 121.223 -0.517 0.000 2.127 648 L HA 0.012 4.352 4.340 0.000 0.000 0.211 648 L C 1.448 177.816 176.870 -0.836 0.000 1.089 648 L CA 2.439 56.797 54.840 -0.804 0.000 0.757 648 L CB -0.620 40.684 42.059 -1.258 0.000 0.899 648 L HN 0.554 nan 8.230 nan 0.000 0.434 649 F N -1.066 118.712 119.950 -0.286 0.000 2.765 649 F HA 0.167 4.694 4.527 0.000 0.000 0.302 649 F C 1.182 176.981 175.800 -0.003 0.000 1.111 649 F CA -0.489 57.422 58.000 -0.148 0.000 1.359 649 F CB -0.216 38.715 39.000 -0.115 0.000 1.097 649 F HN -0.108 nan 8.300 nan 0.000 0.577 650 K N 0.792 121.247 120.400 0.092 0.000 2.368 650 K HA 0.337 4.658 4.320 0.000 0.000 0.282 650 K C 1.218 177.879 176.600 0.102 0.000 1.035 650 K CA 0.921 57.263 56.287 0.090 0.000 0.973 650 K CB 0.517 33.041 32.500 0.040 0.000 0.957 650 K HN 0.302 nan 8.250 nan 0.000 0.474 651 G N 2.046 110.905 108.800 0.099 0.000 2.179 651 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 651 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 651 G C 0.060 175.027 174.900 0.112 0.000 0.977 651 G CA 0.161 45.314 45.100 0.088 0.000 0.641 651 G HN 0.886 nan 8.290 nan 0.000 0.533 652 A N 0.569 123.489 122.820 0.167 0.000 2.376 652 A HA 0.628 4.949 4.320 0.000 0.000 0.298 652 A C 0.342 177.997 177.584 0.119 0.000 1.271 652 A CA -0.107 52.045 52.037 0.191 0.000 0.926 652 A CB 0.098 19.328 19.000 0.383 0.000 1.141 652 A HN 0.404 nan 8.150 nan 0.000 0.539 653 N N 1.349 120.093 118.700 0.073 0.000 2.265 653 N HA 0.654 5.394 4.740 0.000 0.000 0.300 653 N C 0.366 175.892 175.510 0.026 0.000 1.148 653 N CA 0.458 53.538 53.050 0.050 0.000 0.772 653 N CB 2.230 40.744 38.487 0.045 0.000 1.434 653 N HN 1.093 nan 8.380 nan 0.000 0.481 654 G N 1.168 109.981 108.800 0.021 0.000 2.499 654 G HA2 -0.241 3.719 3.960 0.000 0.000 0.232 654 G HA3 -0.241 3.719 3.960 0.000 0.000 0.232 654 G C -0.558 174.335 174.900 -0.012 0.000 1.251 654 G CA -0.493 44.611 45.100 0.007 0.000 0.917 654 G HN 0.618 nan 8.290 nan 0.000 0.580 655 K N 0.169 120.552 120.400 -0.028 0.000 2.339 655 K HA 0.482 4.803 4.320 0.000 0.000 0.286 655 K C -0.080 176.465 176.600 -0.091 0.000 1.050 655 K CA -0.357 55.901 56.287 -0.049 0.000 0.956 655 K CB 0.663 33.136 32.500 -0.044 0.000 0.990 655 K HN 0.467 nan 8.250 nan 0.000 0.475 656 V N 3.549 123.401 119.914 -0.103 0.000 2.394 656 V HA 0.162 4.282 4.120 0.000 0.000 0.282 656 V C -0.021 175.978 176.094 -0.158 0.000 1.031 656 V CA -0.522 61.685 62.300 -0.155 0.000 0.881 656 V CB 1.299 33.083 31.823 -0.065 0.000 0.982 656 V HN 0.829 nan 8.190 nan 0.000 0.451 657 S N 7.294 122.833 115.700 -0.268 0.000 2.498 657 S HA 0.799 5.269 4.470 0.000 0.000 0.317 657 S C -0.833 173.675 174.600 -0.153 0.000 1.090 657 S CA -0.701 57.397 58.200 -0.170 0.000 1.089 657 S CB 0.770 63.876 63.200 -0.157 0.000 0.997 657 S HN 0.624 nan 8.310 nan 0.000 0.470 658 M N 3.367 122.959 119.600 -0.012 0.000 2.530 658 M HA 0.499 4.979 4.480 0.000 0.000 0.307 658 M C -0.726 175.578 176.300 0.007 0.000 1.161 658 M CA -0.496 54.845 55.300 0.069 0.000 0.903 658 M CB 2.513 35.220 32.600 0.178 0.000 1.711 658 M HN 0.598 nan 8.290 nan 0.000 0.451 659 E N 1.648 121.840 120.200 -0.013 0.000 2.151 659 E HA 0.622 4.973 4.350 0.000 0.000 0.275 659 E C -1.419 175.090 176.600 -0.153 0.000 0.936 659 E CA -0.649 55.703 56.400 -0.081 0.000 0.777 659 E CB 2.507 32.176 29.700 -0.052 0.000 1.108 659 E HN 0.345 nan 8.360 nan 0.000 0.401 660 V N 2.301 122.006 119.914 -0.348 0.000 2.823 660 V HA 0.430 4.550 4.120 0.000 0.000 0.312 660 V C -0.220 175.575 176.094 -0.499 0.000 1.072 660 V CA -0.736 61.273 62.300 -0.485 0.000 0.937 660 V CB 2.357 33.691 31.823 -0.815 0.000 1.013 660 V HN 0.661 nan 8.190 nan 0.000 0.430 661 T N 3.632 118.020 114.554 -0.277 0.000 2.807 661 T HA 0.569 4.919 4.350 0.000 0.000 0.279 661 T C -0.485 174.176 174.700 -0.064 0.000 0.993 661 T CA -0.504 61.510 62.100 -0.145 0.000 0.970 661 T CB 1.291 70.116 68.868 -0.071 0.000 0.950 661 T HN 0.661 nan 8.240 nan 0.000 0.441 662 R N 3.884 124.403 120.500 0.032 0.000 2.388 662 R HA 0.480 4.820 4.340 0.000 0.000 0.314 662 R C -2.825 173.521 176.300 0.077 0.000 0.959 662 R CA -1.762 54.401 56.100 0.104 0.000 0.851 662 R CB 0.884 31.334 30.300 0.251 0.000 1.168 662 R HN 0.324 nan 8.270 nan 0.000 0.472 663 P HA 0.042 nan 4.420 nan 0.000 0.271 663 P C -1.116 176.211 177.300 0.044 0.000 1.244 663 P CA -0.244 62.879 63.100 0.040 0.000 0.793 663 P CB 0.621 32.339 31.700 0.029 0.000 0.984 664 K N 0.000 120.420 120.400 0.034 0.000 2.780 664 K HA 0.000 4.320 4.320 0.000 0.000 0.191 664 K CA 0.000 56.306 56.287 0.031 0.000 0.838 664 K CB 0.000 32.516 32.500 0.027 0.000 1.064 664 K HN 0.000 nan 8.250 nan 0.000 0.543