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 2qku_1_B DATA FIRST_RESID 580 DATA SEQUENCE LEKFNVDLXK KAGKELGLSL SPNEIGCTIA DLIQGQYPEI DSKLQRGDII DATA SEQUENCE TKFNGDALEG LPFQVCYALF KGANGKVSXE VTRP 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 0.000 176.913 176.870 0.071 0.000 1.165 580 L CA 0.000 54.872 54.840 0.053 0.000 0.813 580 L CB 0.000 42.082 42.059 0.039 0.000 0.961 581 E N 2.306 122.569 120.200 0.105 0.000 2.390 581 E HA 0.354 4.633 4.350 -0.118 0.000 0.261 581 E C -0.544 176.170 176.600 0.189 0.000 1.076 581 E CA -0.062 56.428 56.400 0.151 0.000 0.905 581 E CB 1.289 31.099 29.700 0.183 0.000 0.984 581 E HN 0.273 nan 8.360 nan 0.000 0.427 582 K N 2.487 123.001 120.400 0.189 0.000 2.471 582 K HA 0.430 4.680 4.320 -0.118 0.000 0.252 582 K C -1.081 175.644 176.600 0.209 0.000 0.938 582 K CA -0.535 55.814 56.287 0.102 0.000 0.796 582 K CB 1.130 33.649 32.500 0.031 0.000 1.161 582 K HN 0.396 nan 8.250 nan 0.000 0.425 583 F N -0.880 119.079 119.950 0.015 0.000 2.715 583 F HA 0.553 5.011 4.527 -0.115 0.000 0.318 583 F C -1.198 174.607 175.800 0.008 0.000 1.141 583 F CA -1.244 56.762 58.000 0.010 0.000 0.950 583 F CB 1.162 40.169 39.000 0.012 0.000 1.374 583 F HN 0.249 nan 8.300 nan 0.000 0.477 584 N N -0.306 118.497 118.700 0.172 0.000 2.335 584 N HA 0.743 5.412 4.740 -0.118 0.000 0.304 584 N C -1.790 173.804 175.510 0.139 0.000 1.135 584 N CA -0.844 52.236 53.050 0.050 0.000 0.817 584 N CB 2.437 40.934 38.487 0.018 0.000 1.294 584 N HN 0.566 nan 8.380 nan 0.000 0.497 585 V N 1.031 120.974 119.914 0.049 0.000 2.482 585 V HA 0.411 4.460 4.120 -0.118 0.000 0.295 585 V C -1.203 174.874 176.094 -0.028 0.000 1.026 585 V CA -0.740 61.597 62.300 0.061 0.000 0.856 585 V CB 1.515 33.393 31.823 0.092 0.000 1.001 585 V HN 0.625 nan 8.190 nan 0.000 0.424 586 D N 5.350 125.733 120.400 -0.028 0.000 2.498 586 D HA 0.793 5.362 4.640 -0.118 0.000 0.247 586 D C -0.727 175.535 176.300 -0.064 0.000 1.070 586 D CA -0.209 53.746 54.000 -0.074 0.000 0.842 586 D CB 3.048 43.812 40.800 -0.060 0.000 1.361 586 D HN 0.438 nan 8.370 nan 0.000 0.484 590 K N 2.229 122.791 120.400 0.270 0.000 2.138 590 K HA 0.747 4.997 4.320 -0.118 0.000 0.263 590 K C -0.589 176.080 176.600 0.115 0.000 0.965 590 K CA -0.718 55.663 56.287 0.156 0.000 0.868 590 K CB 1.754 34.321 32.500 0.113 0.000 1.083 590 K HN 0.695 nan 8.250 nan 0.000 0.443 591 A N 1.506 124.365 122.820 0.065 0.000 2.540 591 A HA 0.353 4.602 4.320 -0.118 0.000 0.239 591 A C 1.246 178.856 177.584 0.043 0.000 1.061 591 A CA 0.922 52.988 52.037 0.048 0.000 0.758 591 A CB -0.798 18.220 19.000 0.030 0.000 0.991 591 A HN 0.969 nan 8.150 nan 0.000 0.502 592 G N 1.124 109.950 108.800 0.044 0.000 2.168 592 G HA2 -0.282 3.608 3.960 -0.118 0.000 0.263 592 G HA3 -0.282 3.608 3.960 -0.118 0.000 0.263 592 G C 0.340 175.264 174.900 0.040 0.000 0.977 592 G CA 1.002 46.124 45.100 0.035 0.000 0.659 592 G HN 1.032 nan 8.290 nan 0.000 0.533 593 K N 1.417 121.858 120.400 0.069 0.000 2.473 593 K HA 0.355 4.604 4.320 -0.118 0.000 0.246 593 K C 0.862 177.584 176.600 0.202 0.000 1.011 593 K CA -0.487 55.843 56.287 0.073 0.000 0.984 593 K CB 0.345 32.825 32.500 -0.033 0.000 1.250 593 K HN 0.596 nan 8.250 nan 0.000 0.454 594 E N 4.002 124.293 120.200 0.151 0.000 2.404 594 E HA -0.040 4.239 4.350 -0.118 0.000 0.261 594 E C 0.658 177.421 176.600 0.272 0.000 1.074 594 E CA -0.383 56.115 56.400 0.163 0.000 0.917 594 E CB 0.706 30.459 29.700 0.088 0.000 0.965 594 E HN 0.506 nan 8.360 nan 0.000 0.433 595 L N 1.665 123.012 121.223 0.207 0.000 2.191 595 L HA -0.070 4.199 4.340 -0.118 0.000 0.212 595 L C 1.563 178.563 176.870 0.217 0.000 1.103 595 L CA 1.062 56.026 54.840 0.206 0.000 0.769 595 L CB -0.946 41.187 42.059 0.124 0.000 0.908 595 L HN 1.057 nan 8.230 nan 0.000 0.438 596 G N 0.759 109.649 108.800 0.150 0.000 2.198 596 G HA2 -0.280 3.609 3.960 -0.118 0.000 0.257 596 G HA3 -0.280 3.609 3.960 -0.118 0.000 0.257 596 G C -0.032 174.924 174.900 0.094 0.000 1.042 596 G CA -0.095 45.072 45.100 0.112 0.000 0.791 596 G HN 0.269 nan 8.290 nan 0.000 0.502 597 L N 1.116 122.388 121.223 0.082 0.000 2.298 597 L HA 0.521 4.790 4.340 -0.118 0.000 0.284 597 L C 0.381 177.238 176.870 -0.022 0.000 1.013 597 L CA -0.691 54.179 54.840 0.051 0.000 0.824 597 L CB 1.880 43.998 42.059 0.098 0.000 1.221 597 L HN 0.103 nan 8.230 nan 0.000 0.418 598 S N 4.447 120.151 115.700 0.007 0.000 2.513 598 S HA 0.634 5.033 4.470 -0.118 0.000 0.276 598 S C -0.076 174.526 174.600 0.003 0.000 1.254 598 S CA -0.490 57.725 58.200 0.025 0.000 1.053 598 S CB 0.832 64.060 63.200 0.048 0.000 0.958 598 S HN 0.338 nan 8.310 nan 0.000 0.491 599 L N 1.889 123.136 121.223 0.041 0.000 2.303 599 L HA 0.711 4.981 4.340 -0.118 0.000 0.266 599 L C 0.075 177.067 176.870 0.204 0.000 1.011 599 L CA -0.643 54.233 54.840 0.060 0.000 0.818 599 L CB 1.940 43.933 42.059 -0.109 0.000 1.326 599 L HN 0.480 nan 8.230 nan 0.000 0.435 600 S N 0.073 115.860 115.700 0.146 0.000 2.540 600 S HA 0.498 4.898 4.470 -0.118 0.000 0.275 600 S C -2.665 171.956 174.600 0.035 0.000 1.123 600 S CA -0.996 57.192 58.200 -0.020 0.000 0.907 600 S CB 2.454 65.617 63.200 -0.061 0.000 1.081 600 S HN 0.270 nan 8.310 nan 0.000 0.476 601 P HA 0.175 nan 4.420 nan 0.000 0.266 601 P C -0.705 176.605 177.300 0.015 0.000 1.195 601 P CA -0.043 63.077 63.100 0.033 0.000 0.768 601 P CB 0.409 32.059 31.700 -0.084 0.000 0.838 602 N N 1.228 119.955 118.700 0.045 0.000 2.494 602 N HA 0.043 4.713 4.740 -0.118 0.000 0.270 602 N C 0.544 176.072 175.510 0.030 0.000 1.285 602 N CA -0.485 52.581 53.050 0.026 0.000 0.812 602 N CB 1.540 40.044 38.487 0.029 0.000 1.557 602 N HN 0.347 nan 8.380 nan 0.000 0.487 603 E N 1.178 121.390 120.200 0.020 0.000 2.118 603 E HA -0.128 4.151 4.350 -0.118 0.000 0.195 603 E C 1.282 177.897 176.600 0.024 0.000 0.992 603 E CA 1.444 57.856 56.400 0.019 0.000 0.804 603 E CB -0.029 29.678 29.700 0.013 0.000 0.741 603 E HN 0.657 nan 8.360 nan 0.000 0.458 604 I N -3.540 117.045 120.570 0.025 0.000 3.914 604 I HA 0.503 4.602 4.170 -0.118 0.000 0.333 604 I C 0.606 176.743 176.117 0.033 0.000 1.449 604 I CA -0.007 61.308 61.300 0.025 0.000 1.135 604 I CB 0.902 38.913 38.000 0.018 0.000 1.073 604 I HN 0.143 nan 8.210 nan 0.000 0.401 605 G N 0.541 109.368 108.800 0.044 0.000 2.347 605 G HA2 0.080 3.969 3.960 -0.118 0.000 0.224 605 G HA3 0.080 3.969 3.960 -0.118 0.000 0.224 605 G C -1.537 173.401 174.900 0.065 0.000 1.318 605 G CA -0.320 44.814 45.100 0.057 0.000 1.016 605 G HN 0.148 nan 8.290 nan 0.000 0.469 606 C N 1.337 120.673 119.300 0.060 0.000 2.319 606 C HA 0.745 5.134 4.460 -0.118 0.000 0.323 606 C C 0.717 175.723 174.990 0.026 0.000 1.277 606 C CA -0.271 58.772 59.018 0.042 0.000 1.517 606 C CB 0.192 27.897 27.740 -0.058 0.000 2.206 606 C HN 0.748 nan 8.230 nan 0.000 0.486 607 T N 4.692 119.266 114.554 0.033 0.000 2.907 607 T HA 0.239 4.518 4.350 -0.118 0.000 0.298 607 T C 0.461 175.171 174.700 0.015 0.000 1.017 607 T CA -0.101 62.014 62.100 0.025 0.000 1.118 607 T CB 0.272 69.152 68.868 0.020 0.000 0.948 607 T HN 0.381 nan 8.240 nan 0.000 0.531 608 I N 3.295 123.880 120.570 0.025 0.000 2.347 608 I HA 0.164 4.263 4.170 -0.118 0.000 0.294 608 I C 1.334 177.467 176.117 0.027 0.000 1.090 608 I CA -0.289 61.026 61.300 0.026 0.000 1.314 608 I CB -0.172 37.862 38.000 0.057 0.000 1.423 608 I HN 0.809 nan 8.210 nan 0.000 0.503 609 A N 4.842 127.673 122.820 0.019 0.000 2.016 609 A HA 0.006 4.256 4.320 -0.118 0.000 0.217 609 A C 0.641 178.239 177.584 0.024 0.000 1.162 609 A CA 1.029 53.077 52.037 0.017 0.000 0.662 609 A CB 0.013 19.020 19.000 0.013 0.000 0.812 609 A HN 0.705 nan 8.150 nan 0.000 0.450 610 D N -2.792 117.627 120.400 0.030 0.000 2.755 610 D HA 0.467 5.037 4.640 -0.118 0.000 0.277 610 D C -1.409 174.918 176.300 0.045 0.000 1.261 610 D CA -0.248 53.774 54.000 0.036 0.000 0.759 610 D CB 0.695 41.514 40.800 0.032 0.000 1.279 610 D HN 0.454 nan 8.370 nan 0.000 0.420 611 L N -0.944 120.309 121.223 0.051 0.000 2.505 611 L HA 0.678 4.947 4.340 -0.118 0.000 0.259 611 L C -1.135 175.771 176.870 0.060 0.000 0.952 611 L CA -1.070 53.809 54.840 0.064 0.000 0.840 611 L CB 1.786 43.893 42.059 0.081 0.000 1.358 611 L HN 0.364 nan 8.230 nan 0.000 0.409 612 I N 2.320 122.930 120.570 0.066 0.000 2.312 612 I HA 0.249 4.348 4.170 -0.118 0.000 0.291 612 I C 0.032 176.186 176.117 0.060 0.000 1.031 612 I CA -0.281 61.052 61.300 0.055 0.000 1.293 612 I CB 1.385 39.416 38.000 0.053 0.000 1.403 612 I HN 0.694 nan 8.210 nan 0.000 0.484 613 Q N 3.519 123.347 119.800 0.047 0.000 2.443 613 Q HA 0.380 4.649 4.340 -0.118 0.000 0.232 613 Q C 1.217 177.235 176.000 0.029 0.000 1.026 613 Q CA 0.802 56.631 55.803 0.044 0.000 0.924 613 Q CB 0.595 29.353 28.738 0.034 0.000 1.256 613 Q HN 0.883 nan 8.270 nan 0.000 0.519 614 G N 0.073 108.887 108.800 0.023 0.000 2.179 614 G HA2 -0.337 3.553 3.960 -0.118 0.000 0.260 614 G HA3 -0.337 3.553 3.960 -0.118 0.000 0.260 614 G C 0.898 175.770 174.900 -0.047 0.000 0.977 614 G CA 0.664 45.760 45.100 -0.007 0.000 0.641 614 G HN 0.472 nan 8.290 nan 0.000 0.533 615 Q N -0.805 118.982 119.800 -0.021 0.000 2.033 615 Q HA 0.315 4.584 4.340 -0.118 0.000 0.196 615 Q C 0.106 175.891 176.000 -0.359 0.000 0.970 615 Q CA 1.401 57.139 55.803 -0.108 0.000 0.828 615 Q CB 0.085 28.882 28.738 0.099 0.000 0.895 615 Q HN 0.650 nan 8.270 nan 0.000 0.440 616 Y N -0.732 119.587 120.300 0.032 0.000 2.361 616 Y HA 0.258 4.745 4.550 -0.105 0.000 0.328 616 Y C -1.804 174.113 175.900 0.029 0.000 1.044 616 Y CA -2.108 56.010 58.100 0.029 0.000 1.085 616 Y CB 2.128 40.609 38.460 0.035 0.000 1.194 616 Y HN 0.069 nan 8.280 nan 0.000 0.438 617 P HA -0.172 nan 4.420 nan 0.000 0.221 617 P C 0.389 177.749 177.300 0.100 0.000 1.145 617 P CA 1.526 64.678 63.100 0.086 0.000 0.795 617 P CB 0.571 32.303 31.700 0.053 0.000 0.775 618 E N -0.410 119.872 120.200 0.136 0.000 2.152 618 E HA -0.043 4.236 4.350 -0.118 0.000 0.192 618 E C 2.176 178.843 176.600 0.112 0.000 0.983 618 E CA 0.767 57.229 56.400 0.104 0.000 0.818 618 E CB -0.621 29.131 29.700 0.086 0.000 0.758 618 E HN 0.324 nan 8.360 nan 0.000 0.467 619 I N 0.871 121.529 120.570 0.147 0.000 2.296 619 I HA -0.178 3.921 4.170 -0.118 0.000 0.242 619 I C 1.347 177.536 176.117 0.120 0.000 1.087 619 I CA 0.818 62.205 61.300 0.145 0.000 1.393 619 I CB -0.177 37.929 38.000 0.176 0.000 1.093 619 I HN 0.007 nan 8.210 nan 0.000 0.421 620 D N 0.508 120.972 120.400 0.106 0.000 2.182 620 D HA -0.198 4.372 4.640 -0.118 0.000 0.201 620 D C 2.228 178.559 176.300 0.051 0.000 0.986 620 D CA 1.589 55.633 54.000 0.073 0.000 0.847 620 D CB -0.233 40.601 40.800 0.057 0.000 0.942 620 D HN 0.216 nan 8.370 nan 0.000 0.467 621 S N -0.719 115.010 115.700 0.049 0.000 2.428 621 S HA -0.061 4.339 4.470 -0.118 0.000 0.230 621 S C 1.515 176.110 174.600 -0.008 0.000 1.014 621 S CA 0.886 59.097 58.200 0.020 0.000 0.957 621 S CB 0.270 63.482 63.200 0.021 0.000 0.784 621 S HN 0.180 nan 8.310 nan 0.000 0.499 622 K N -0.470 119.945 120.400 0.024 0.000 2.410 622 K HA 0.370 4.619 4.320 -0.118 0.000 0.204 622 K C 0.120 176.764 176.600 0.074 0.000 1.268 622 K CA -0.167 56.102 56.287 -0.029 0.000 0.896 622 K CB -0.040 32.484 32.500 0.040 0.000 1.401 622 K HN 0.214 nan 8.250 nan 0.000 0.479 623 L N 3.276 124.614 121.223 0.193 0.000 2.461 623 L HA 0.038 4.307 4.340 -0.118 0.000 0.272 623 L C 0.022 176.977 176.870 0.142 0.000 1.197 623 L CA 0.296 55.270 54.840 0.223 0.000 0.836 623 L CB 0.440 42.618 42.059 0.199 0.000 1.105 623 L HN 0.335 nan 8.230 nan 0.000 0.477 624 Q N 2.275 122.162 119.800 0.144 0.000 2.435 624 Q HA 0.396 4.665 4.340 -0.118 0.000 0.282 624 Q C -0.826 175.228 176.000 0.090 0.000 1.020 624 Q CA -1.157 54.704 55.803 0.097 0.000 0.820 624 Q CB 1.588 30.371 28.738 0.076 0.000 1.436 624 Q HN 0.532 nan 8.270 nan 0.000 0.395 625 R N 0.247 120.786 120.500 0.066 0.000 2.566 625 R HA 0.219 4.488 4.340 -0.118 0.000 0.273 625 R C 0.843 177.176 176.300 0.056 0.000 0.981 625 R CA 2.284 58.416 56.100 0.054 0.000 1.091 625 R CB -0.400 29.924 30.300 0.040 0.000 0.924 625 R HN 1.081 nan 8.270 nan 0.000 0.411 626 G N 2.436 111.266 108.800 0.050 0.000 2.284 626 G HA2 -0.244 3.645 3.960 -0.118 0.000 0.230 626 G HA3 -0.244 3.645 3.960 -0.118 0.000 0.230 626 G C -0.275 174.660 174.900 0.058 0.000 1.021 626 G CA 0.149 45.277 45.100 0.047 0.000 0.619 626 G HN 0.706 nan 8.290 nan 0.000 0.510 627 D N 0.559 121.007 120.400 0.081 0.000 2.378 627 D HA 0.433 5.002 4.640 -0.118 0.000 0.238 627 D C 0.750 177.080 176.300 0.049 0.000 1.180 627 D CA 0.541 54.594 54.000 0.088 0.000 0.895 627 D CB 0.748 41.632 40.800 0.140 0.000 1.192 627 D HN 0.387 nan 8.370 nan 0.000 0.438 628 I N 2.130 122.712 120.570 0.021 0.000 2.410 628 I HA 0.141 4.240 4.170 -0.118 0.000 0.286 628 I C -0.219 175.898 176.117 0.001 0.000 1.009 628 I CA -0.825 60.485 61.300 0.017 0.000 1.111 628 I CB 1.555 39.564 38.000 0.015 0.000 1.262 628 I HN 0.016 nan 8.210 nan 0.000 0.443 629 I N 5.893 126.491 120.570 0.046 0.000 2.436 629 I HA 0.057 4.157 4.170 -0.118 0.000 0.289 629 I C 1.553 177.718 176.117 0.080 0.000 1.083 629 I CA 0.270 61.619 61.300 0.083 0.000 1.372 629 I CB 0.666 38.816 38.000 0.249 0.000 1.408 629 I HN 0.672 nan 8.210 nan 0.000 0.516 630 T N 2.482 117.056 114.554 0.034 0.000 3.044 630 T HA 0.160 4.439 4.350 -0.118 0.000 0.250 630 T C 0.675 175.406 174.700 0.052 0.000 1.081 630 T CA 0.011 62.132 62.100 0.035 0.000 1.040 630 T CB 0.555 69.424 68.868 0.001 0.000 0.962 630 T HN 0.507 nan 8.240 nan 0.000 0.506 631 K N -0.059 120.378 120.400 0.061 0.000 2.550 631 K HA 0.534 4.783 4.320 -0.118 0.000 0.252 631 K C -2.433 174.224 176.600 0.096 0.000 0.943 631 K CA -0.945 55.379 56.287 0.062 0.000 0.806 631 K CB 1.955 34.456 32.500 0.002 0.000 1.289 631 K HN 0.102 nan 8.250 nan 0.000 0.435 632 F N 4.952 124.853 119.950 -0.082 0.000 2.499 632 F HA 0.369 4.866 4.527 -0.049 0.000 0.333 632 F C -0.330 175.374 175.800 -0.160 0.000 1.138 632 F CA -0.471 57.417 58.000 -0.185 0.000 0.945 632 F CB 0.958 39.788 39.000 -0.285 0.000 1.181 632 F HN 0.694 nan 8.300 nan 0.000 0.435 633 N N 4.366 122.719 118.700 -0.578 0.000 2.705 633 N HA -0.207 4.463 4.740 -0.118 0.000 0.255 633 N C 1.053 176.457 175.510 -0.177 0.000 1.008 633 N CA 1.451 54.256 53.050 -0.409 0.000 0.742 633 N CB -1.106 37.109 38.487 -0.453 0.000 0.906 633 N HN 1.283 nan 8.380 nan 0.000 0.541 634 G N -1.154 107.569 108.800 -0.127 0.000 2.245 634 G HA2 -0.309 3.581 3.960 -0.118 0.000 0.264 634 G HA3 -0.309 3.581 3.960 -0.118 0.000 0.264 634 G C -0.365 174.521 174.900 -0.024 0.000 0.985 634 G CA 0.544 45.604 45.100 -0.066 0.000 0.625 634 G HN 0.514 nan 8.290 nan 0.000 0.536 635 D N 1.662 122.064 120.400 0.003 0.000 2.313 635 D HA 0.567 5.136 4.640 -0.118 0.000 0.239 635 D C 0.733 177.067 176.300 0.055 0.000 1.142 635 D CA 0.628 54.649 54.000 0.036 0.000 0.847 635 D CB 1.264 42.101 40.800 0.061 0.000 1.082 635 D HN 0.664 nan 8.370 nan 0.000 0.480 636 A N 3.122 125.965 122.820 0.038 0.000 2.548 636 A HA 0.054 4.303 4.320 -0.118 0.000 0.247 636 A C 1.440 179.059 177.584 0.058 0.000 1.067 636 A CA -0.023 52.039 52.037 0.042 0.000 0.757 636 A CB 0.126 19.142 19.000 0.026 0.000 0.996 636 A HN 0.724 nan 8.150 nan 0.000 0.504 637 L N 1.536 122.803 121.223 0.074 0.000 2.240 637 L HA 0.006 4.276 4.340 -0.118 0.000 0.211 637 L C 1.462 178.367 176.870 0.059 0.000 1.106 637 L CA 0.497 55.385 54.840 0.080 0.000 0.793 637 L CB -0.285 41.840 42.059 0.110 0.000 0.927 637 L HN 0.844 nan 8.230 nan 0.000 0.446 638 E N 0.424 120.654 120.200 0.049 0.000 2.417 638 E HA 0.102 4.381 4.350 -0.118 0.000 0.261 638 E C 0.960 177.581 176.600 0.036 0.000 1.000 638 E CA 0.780 57.205 56.400 0.041 0.000 0.919 638 E CB 0.386 30.105 29.700 0.031 0.000 0.955 638 E HN 0.341 nan 8.360 nan 0.000 0.455 639 G N 3.764 112.586 108.800 0.037 0.000 2.213 639 G HA2 -0.250 3.639 3.960 -0.118 0.000 0.236 639 G HA3 -0.250 3.639 3.960 -0.118 0.000 0.236 639 G C 0.159 175.079 174.900 0.034 0.000 0.991 639 G CA 0.102 45.221 45.100 0.032 0.000 0.629 639 G HN 0.473 nan 8.290 nan 0.000 0.517 640 L N 1.933 123.180 121.223 0.040 0.000 2.357 640 L HA 0.506 4.775 4.340 -0.118 0.000 0.273 640 L C -1.652 175.247 176.870 0.049 0.000 1.080 640 L CA -2.097 52.765 54.840 0.038 0.000 0.803 640 L CB 0.876 42.955 42.059 0.034 0.000 1.174 640 L HN -0.066 nan 8.230 nan 0.000 0.443 641 P HA 0.020 nan 4.420 nan 0.000 0.271 641 P C 0.375 177.725 177.300 0.084 0.000 1.218 641 P CA -0.286 62.856 63.100 0.070 0.000 0.780 641 P CB 0.532 32.263 31.700 0.052 0.000 0.901 642 F N 2.144 122.092 119.950 -0.003 0.000 2.120 642 F HA -0.248 4.211 4.527 -0.113 0.000 0.300 642 F C 2.160 177.970 175.800 0.017 0.000 1.095 642 F CA 1.817 59.813 58.000 -0.006 0.000 1.249 642 F CB -0.343 38.641 39.000 -0.028 0.000 0.995 642 F HN 0.355 nan 8.300 nan 0.000 0.480 643 Q N -0.437 119.382 119.800 0.032 0.000 2.135 643 Q HA -0.203 4.066 4.340 -0.118 0.000 0.204 643 Q C 2.326 178.289 176.000 -0.062 0.000 0.981 643 Q CA 2.016 57.797 55.803 -0.037 0.000 0.856 643 Q CB -0.437 28.315 28.738 0.023 0.000 0.902 643 Q HN 0.380 nan 8.270 nan 0.000 0.425 644 V N -0.103 119.782 119.914 -0.048 0.000 2.307 644 V HA -0.306 3.743 4.120 -0.118 0.000 0.245 644 V C 2.351 178.400 176.094 -0.074 0.000 1.045 644 V CA 1.509 63.789 62.300 -0.033 0.000 1.024 644 V CB -0.514 31.304 31.823 -0.008 0.000 0.651 644 V HN 0.517 nan 8.190 nan 0.000 0.449 645 C N -0.821 118.392 119.300 -0.145 0.000 2.413 645 C HA -0.217 4.172 4.460 -0.118 0.000 0.276 645 C C 2.613 177.460 174.990 -0.238 0.000 1.236 645 C CA 1.334 60.251 59.018 -0.169 0.000 1.735 645 C CB -1.145 26.448 27.740 -0.245 0.000 2.031 645 C HN 0.701 nan 8.230 nan 0.000 0.474 646 Y N 2.183 122.130 120.300 -0.588 0.000 2.165 646 Y HA -0.177 4.304 4.550 -0.115 0.000 0.286 646 Y C 2.469 178.236 175.900 -0.222 0.000 1.155 646 Y CA 1.728 59.516 58.100 -0.520 0.000 1.164 646 Y CB -0.458 37.639 38.460 -0.605 0.000 0.978 646 Y HN 0.236 nan 8.280 nan 0.000 0.513 647 A N -0.205 122.622 122.820 0.013 0.000 1.930 647 A HA -0.141 4.109 4.320 -0.118 0.000 0.217 647 A C 2.034 179.577 177.584 -0.068 0.000 1.175 647 A CA 1.604 53.648 52.037 0.012 0.000 0.627 647 A CB -0.953 18.075 19.000 0.046 0.000 0.815 647 A HN 0.462 nan 8.150 nan 0.000 0.443 648 L N -1.623 119.545 121.223 -0.091 0.000 2.046 648 L HA -0.058 4.211 4.340 -0.118 0.000 0.208 648 L C 2.261 178.940 176.870 -0.318 0.000 1.077 648 L CA 1.604 56.359 54.840 -0.141 0.000 0.747 648 L CB -1.397 40.562 42.059 -0.166 0.000 0.896 648 L HN 0.420 nan 8.230 nan 0.000 0.432 649 F N 0.002 119.547 119.950 -0.675 0.000 2.186 649 F HA -0.170 4.301 4.527 -0.093 0.000 0.299 649 F C 2.521 178.116 175.800 -0.342 0.000 1.090 649 F CA 1.424 59.027 58.000 -0.662 0.000 1.307 649 F CB -0.492 38.123 39.000 -0.642 0.000 1.019 649 F HN 0.082 nan 8.300 nan 0.000 0.489 650 K N 0.137 120.429 120.400 -0.181 0.000 2.057 650 K HA -0.064 4.186 4.320 -0.118 0.000 0.206 650 K C 2.044 178.610 176.600 -0.056 0.000 1.050 650 K CA 1.361 57.553 56.287 -0.158 0.000 0.935 650 K CB -0.628 31.736 32.500 -0.226 0.000 0.715 650 K HN 0.301 nan 8.250 nan 0.000 0.439 651 G N 0.520 109.295 108.800 -0.040 0.000 3.124 651 G HA2 0.180 4.069 3.960 -0.118 0.000 0.212 651 G HA3 0.180 4.069 3.960 -0.118 0.000 0.212 651 G C 0.083 174.995 174.900 0.021 0.000 1.181 651 G CA 0.178 45.278 45.100 -0.001 0.000 0.803 651 G HN 0.420 nan 8.290 nan 0.000 0.529 652 A N 1.730 124.570 122.820 0.034 0.000 2.580 652 A HA 0.384 4.633 4.320 -0.118 0.000 0.244 652 A C 0.441 178.039 177.584 0.023 0.000 1.045 652 A CA 0.164 52.245 52.037 0.073 0.000 0.761 652 A CB -0.044 19.019 19.000 0.105 0.000 0.962 652 A HN 0.591 nan 8.150 nan 0.000 0.512 653 N N 2.120 120.819 118.700 -0.001 0.000 2.264 653 N HA 0.579 5.248 4.740 -0.118 0.000 0.288 653 N C 0.288 175.773 175.510 -0.041 0.000 1.094 653 N CA 0.030 53.073 53.050 -0.013 0.000 0.817 653 N CB 1.208 39.693 38.487 -0.003 0.000 1.604 653 N HN 1.601 nan 8.380 nan 0.000 0.473 654 G N 2.010 110.791 108.800 -0.033 0.000 2.574 654 G HA2 -0.332 3.557 3.960 -0.118 0.000 0.286 654 G HA3 -0.332 3.557 3.960 -0.118 0.000 0.286 654 G C -0.690 174.162 174.900 -0.080 0.000 1.212 654 G CA 0.059 45.132 45.100 -0.045 0.000 0.979 654 G HN 0.828 nan 8.290 nan 0.000 0.557 655 K N 0.061 120.404 120.400 -0.095 0.000 2.416 655 K HA 0.420 4.669 4.320 -0.118 0.000 0.283 655 K C -0.202 176.271 176.600 -0.211 0.000 1.037 655 K CA -0.032 56.176 56.287 -0.130 0.000 0.995 655 K CB 1.166 33.596 32.500 -0.116 0.000 0.938 655 K HN 0.416 nan 8.250 nan 0.000 0.475 656 V N 2.338 122.099 119.914 -0.254 0.000 2.487 656 V HA 0.291 4.340 4.120 -0.118 0.000 0.298 656 V C -0.167 175.699 176.094 -0.380 0.000 1.028 656 V CA -0.557 61.499 62.300 -0.408 0.000 0.860 656 V CB 1.561 33.152 31.823 -0.386 0.000 0.991 656 V HN 0.827 nan 8.190 nan 0.000 0.427 660 V N 1.610 121.276 119.914 -0.413 0.000 2.628 660 V HA 0.597 4.646 4.120 -0.118 0.000 0.306 660 V C -0.093 175.705 176.094 -0.493 0.000 1.045 660 V CA -0.501 61.475 62.300 -0.540 0.000 0.905 660 V CB 2.104 33.326 31.823 -1.001 0.000 0.997 660 V HN 0.668 nan 8.190 nan 0.000 0.436 661 T N 4.433 118.844 114.554 -0.238 0.000 2.812 661 T HA 0.570 4.849 4.350 -0.118 0.000 0.282 661 T C -0.398 174.294 174.700 -0.013 0.000 0.990 661 T CA -0.625 61.418 62.100 -0.094 0.000 0.960 661 T CB 1.064 69.909 68.868 -0.039 0.000 0.948 661 T HN 0.856 nan 8.240 nan 0.000 0.438 662 R N 3.170 123.719 120.500 0.082 0.000 2.480 662 R HA 0.681 4.950 4.340 -0.118 0.000 0.306 662 R C -3.017 173.336 176.300 0.089 0.000 0.958 662 R CA -1.810 54.363 56.100 0.121 0.000 0.861 662 R CB 0.728 31.169 30.300 0.236 0.000 1.171 662 R HN 0.246 nan 8.270 nan 0.000 0.445 663 P HA 0.000 nan 4.420 nan 0.000 0.216 663 P CA 0.000 63.129 63.100 0.048 0.000 0.800 663 P CB 0.000 31.723 31.700 0.038 0.000 0.726