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 2qkv_1_B DATA FIRST_RESID 574 DATA SEQUENCE GIPRNSLEKF NVDLMKKAGK ELGLSLSPNE IGCTIADLIQ GQYPEIDSKL DATA SEQUENCE QRGDIITKFN GDALEGLPFQ VSYALFKGAN GKVSMEVTRP KP 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 574 G HA2 0.000 nan 3.960 nan 0.000 0.244 574 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 574 G C 0.000 174.903 174.900 0.004 0.000 0.946 574 G CA 0.000 45.102 45.100 0.004 0.000 0.502 575 I N 0.486 121.059 120.570 0.004 0.000 3.256 575 I HA -0.196 3.965 4.170 -0.015 0.000 0.193 575 I C -0.323 175.797 176.117 0.005 0.000 0.822 575 I CA 2.045 63.348 61.300 0.005 0.000 1.104 575 I CB -0.707 37.296 38.000 0.004 0.000 0.853 575 I HN 0.309 nan 8.210 nan 0.000 0.331 576 P HA 0.041 nan 4.420 nan 0.000 0.260 576 P C -0.627 176.677 177.300 0.007 0.000 1.185 576 P CA 0.763 63.867 63.100 0.006 0.000 0.763 576 P CB 0.501 32.205 31.700 0.006 0.000 0.776 577 R N 2.605 123.109 120.500 0.008 0.000 2.523 577 R HA 0.376 4.707 4.340 -0.015 0.000 0.278 577 R C -1.287 175.019 176.300 0.010 0.000 1.150 577 R CA -0.511 55.594 56.100 0.009 0.000 0.987 577 R CB 1.497 31.801 30.300 0.008 0.000 1.232 577 R HN 0.598 nan 8.270 nan 0.000 0.424 578 N N 0.414 119.121 118.700 0.011 0.000 2.647 578 N HA 0.141 4.872 4.740 -0.015 0.000 0.266 578 N C 0.759 176.278 175.510 0.015 0.000 1.373 578 N CA 0.033 53.091 53.050 0.013 0.000 0.807 578 N CB 1.753 40.248 38.487 0.014 0.000 1.513 578 N HN 0.574 nan 8.380 nan 0.000 0.505 579 S N 1.424 117.133 115.700 0.016 0.000 2.264 579 S HA -0.271 4.190 4.470 -0.015 0.000 0.361 579 S C 0.542 175.154 174.600 0.020 0.000 1.089 579 S CA 1.518 59.728 58.200 0.018 0.000 1.906 579 S CB -1.111 62.101 63.200 0.022 0.000 1.538 579 S HN 0.710 nan 8.310 nan 0.000 0.491 580 L N 0.315 121.553 121.223 0.026 0.000 2.262 580 L HA -0.082 4.249 4.340 -0.015 0.000 0.667 580 L C -0.119 176.773 176.870 0.037 0.000 1.023 580 L CA 0.330 55.188 54.840 0.031 0.000 1.375 580 L CB -1.270 40.802 42.059 0.022 0.000 2.104 580 L HN 0.814 nan 8.230 nan 0.000 0.981 581 E N 4.442 124.674 120.200 0.054 0.000 2.392 581 E HA 0.254 4.594 4.350 -0.015 0.000 0.264 581 E C -0.357 176.296 176.600 0.089 0.000 1.024 581 E CA -0.232 56.209 56.400 0.069 0.000 0.903 581 E CB 0.783 30.532 29.700 0.081 0.000 0.963 581 E HN 0.207 nan 8.360 nan 0.000 0.432 582 K N 3.459 123.904 120.400 0.073 0.000 2.281 582 K HA 0.445 4.756 4.320 -0.015 0.000 0.242 582 K C -0.620 176.060 176.600 0.133 0.000 0.971 582 K CA -0.750 55.554 56.287 0.027 0.000 0.834 582 K CB 1.319 33.795 32.500 -0.038 0.000 1.181 582 K HN 0.503 nan 8.250 nan 0.000 0.435 583 F N -1.541 118.420 119.950 0.017 0.000 2.613 583 F HA 0.526 5.045 4.527 -0.013 0.000 0.310 583 F C -0.901 174.907 175.800 0.012 0.000 1.085 583 F CA -1.178 56.830 58.000 0.014 0.000 0.945 583 F CB 1.032 40.042 39.000 0.016 0.000 1.298 583 F HN 0.292 nan 8.300 nan 0.000 0.455 584 N N 0.267 119.081 118.700 0.188 0.000 2.466 584 N HA 0.702 5.433 4.740 -0.015 0.000 0.294 584 N C -1.578 174.018 175.510 0.145 0.000 1.129 584 N CA -0.778 52.312 53.050 0.067 0.000 0.931 584 N CB 2.191 40.697 38.487 0.031 0.000 1.193 584 N HN 0.560 nan 8.380 nan 0.000 0.500 585 V N 1.288 121.232 119.914 0.051 0.000 2.445 585 V HA 0.300 4.410 4.120 -0.015 0.000 0.283 585 V C -1.279 174.809 176.094 -0.009 0.000 1.014 585 V CA -0.759 61.585 62.300 0.074 0.000 0.852 585 V CB 1.067 32.952 31.823 0.102 0.000 1.021 585 V HN 0.647 nan 8.190 nan 0.000 0.435 586 D N 5.188 125.585 120.400 -0.006 0.000 2.217 586 D HA 0.772 5.403 4.640 -0.015 0.000 0.243 586 D C -0.424 175.855 176.300 -0.036 0.000 1.054 586 D CA -0.284 53.684 54.000 -0.053 0.000 0.838 586 D CB 2.188 42.962 40.800 -0.043 0.000 1.162 586 D HN 0.477 nan 8.370 nan 0.000 0.472 587 L N -1.507 119.658 121.223 -0.097 0.000 2.403 587 L HA 0.715 5.045 4.340 -0.015 0.000 0.253 587 L C -1.124 175.688 176.870 -0.098 0.000 1.045 587 L CA -1.008 53.782 54.840 -0.084 0.000 0.845 587 L CB 1.290 43.170 42.059 -0.298 0.000 1.447 587 L HN 0.169 nan 8.230 nan 0.000 0.411 588 M N 2.066 121.673 119.600 0.012 0.000 2.101 588 M HA 0.357 4.828 4.480 -0.015 0.000 0.340 588 M C -0.431 175.904 176.300 0.058 0.000 1.057 588 M CA -0.509 54.813 55.300 0.037 0.000 0.984 588 M CB 1.064 33.721 32.600 0.095 0.000 1.560 588 M HN 0.784 nan 8.290 nan 0.000 0.435 589 K N 4.307 124.694 120.400 -0.022 0.000 2.243 589 K HA 0.091 4.401 4.320 -0.015 0.000 0.232 589 K C -0.450 176.193 176.600 0.072 0.000 1.237 589 K CA 0.244 56.534 56.287 0.004 0.000 1.161 589 K CB -0.357 32.125 32.500 -0.029 0.000 1.505 589 K HN 0.354 nan 8.250 nan 0.000 0.271 590 K N 2.597 123.081 120.400 0.139 0.000 2.278 590 K HA 0.150 4.460 4.320 -0.015 0.000 0.289 590 K C -0.052 176.604 176.600 0.093 0.000 1.080 590 K CA -0.216 56.132 56.287 0.102 0.000 0.934 590 K CB 0.504 33.065 32.500 0.102 0.000 1.093 590 K HN 0.584 nan 8.250 nan 0.000 0.459 591 A N 2.299 125.157 122.820 0.063 0.000 2.622 591 A HA 0.125 4.436 4.320 -0.015 0.000 0.236 591 A C 1.300 178.916 177.584 0.054 0.000 1.003 591 A CA 1.231 53.300 52.037 0.052 0.000 0.781 591 A CB -0.382 18.639 19.000 0.035 0.000 0.902 591 A HN 1.049 nan 8.150 nan 0.000 0.496 592 G N 0.959 109.790 108.800 0.053 0.000 2.143 592 G HA2 -0.030 3.921 3.960 -0.015 0.000 0.175 592 G HA3 -0.030 3.921 3.960 -0.015 0.000 0.175 592 G C -0.141 174.795 174.900 0.061 0.000 1.004 592 G CA 0.380 45.508 45.100 0.047 0.000 0.671 592 G HN 1.765 nan 8.290 nan 0.000 0.512 593 K N 0.807 121.259 120.400 0.086 0.000 2.565 593 K HA 0.512 4.822 4.320 -0.015 0.000 0.249 593 K C -0.588 176.083 176.600 0.118 0.000 0.958 593 K CA -0.742 55.615 56.287 0.116 0.000 0.806 593 K CB 1.628 34.244 32.500 0.193 0.000 1.194 593 K HN 0.288 nan 8.250 nan 0.000 0.434 594 E N 3.768 124.027 120.200 0.099 0.000 2.338 594 E HA 0.131 4.472 4.350 -0.015 0.000 0.272 594 E C 0.792 177.468 176.600 0.127 0.000 1.029 594 E CA -0.378 56.072 56.400 0.083 0.000 0.872 594 E CB 1.141 30.878 29.700 0.063 0.000 1.015 594 E HN 0.457 nan 8.360 nan 0.000 0.417 595 L N 2.249 123.540 121.223 0.114 0.000 2.349 595 L HA -0.160 4.170 4.340 -0.015 0.000 0.220 595 L C 1.604 178.566 176.870 0.154 0.000 1.130 595 L CA 1.166 56.093 54.840 0.144 0.000 0.791 595 L CB -0.588 41.543 42.059 0.120 0.000 0.918 595 L HN 1.056 nan 8.230 nan 0.000 0.444 596 G N -0.174 108.690 108.800 0.107 0.000 2.179 596 G HA2 -0.297 3.654 3.960 -0.015 0.000 0.260 596 G HA3 -0.297 3.654 3.960 -0.015 0.000 0.260 596 G C 0.261 175.200 174.900 0.064 0.000 0.977 596 G CA -0.109 45.043 45.100 0.087 0.000 0.641 596 G HN 0.236 nan 8.290 nan 0.000 0.533 597 L N 1.763 123.016 121.223 0.051 0.000 2.313 597 L HA 0.544 4.875 4.340 -0.015 0.000 0.282 597 L C 0.805 177.660 176.870 -0.025 0.000 1.092 597 L CA -0.107 54.741 54.840 0.013 0.000 0.831 597 L CB 1.618 43.672 42.059 -0.008 0.000 1.159 597 L HN 0.181 nan 8.230 nan 0.000 0.442 598 S N 4.623 120.317 115.700 -0.011 0.000 2.442 598 S HA 0.671 5.132 4.470 -0.015 0.000 0.297 598 S C -0.410 174.170 174.600 -0.033 0.000 1.131 598 S CA -0.641 57.556 58.200 -0.005 0.000 1.092 598 S CB 0.457 63.660 63.200 0.006 0.000 0.998 598 S HN 0.409 nan 8.310 nan 0.000 0.478 599 L N 3.110 124.319 121.223 -0.022 0.000 2.322 599 L HA 0.717 5.048 4.340 -0.015 0.000 0.269 599 L C -0.051 176.749 176.870 -0.116 0.000 1.012 599 L CA -0.829 53.982 54.840 -0.048 0.000 0.815 599 L CB 2.056 44.097 42.059 -0.029 0.000 1.295 599 L HN 0.615 nan 8.230 nan 0.000 0.438 600 S N 2.377 117.972 115.700 -0.175 0.000 2.733 600 S HA 0.543 5.003 4.470 -0.015 0.000 0.294 600 S C -2.788 171.637 174.600 -0.292 0.000 1.149 600 S CA -1.250 56.778 58.200 -0.286 0.000 1.034 600 S CB 1.838 64.941 63.200 -0.162 0.000 1.015 600 S HN 0.324 nan 8.310 nan 0.000 0.486 601 P HA 0.298 nan 4.420 nan 0.000 0.281 601 P C -1.176 176.051 177.300 -0.122 0.000 1.252 601 P CA -0.274 62.672 63.100 -0.257 0.000 0.778 601 P CB 0.665 32.141 31.700 -0.373 0.000 0.895 602 N N 1.420 120.101 118.700 -0.033 0.000 2.902 602 N HA 0.106 4.837 4.740 -0.015 0.000 0.268 602 N C 0.493 176.012 175.510 0.016 0.000 1.450 602 N CA -0.581 52.459 53.050 -0.017 0.000 0.819 602 N CB 0.845 39.321 38.487 -0.019 0.000 1.540 602 N HN 0.048 nan 8.380 nan 0.000 0.545 603 E N 0.414 120.621 120.200 0.013 0.000 2.209 603 E HA -0.098 4.243 4.350 -0.015 0.000 0.196 603 E C 1.597 178.214 176.600 0.029 0.000 0.993 603 E CA 1.601 58.014 56.400 0.022 0.000 0.819 603 E CB -0.308 29.401 29.700 0.014 0.000 0.745 603 E HN 0.652 nan 8.360 nan 0.000 0.477 604 I N -4.874 115.712 120.570 0.028 0.000 3.941 604 I HA 0.435 4.596 4.170 -0.015 0.000 0.321 604 I C 1.004 177.148 176.117 0.046 0.000 1.284 604 I CA 0.435 61.754 61.300 0.032 0.000 1.226 604 I CB 0.686 38.700 38.000 0.023 0.000 1.045 604 I HN 0.055 nan 8.210 nan 0.000 0.420 605 G N 0.283 109.119 108.800 0.060 0.000 2.399 605 G HA2 0.219 4.170 3.960 -0.015 0.000 0.256 605 G HA3 0.219 4.170 3.960 -0.015 0.000 0.256 605 G C -1.717 173.244 174.900 0.102 0.000 1.236 605 G CA -0.295 44.861 45.100 0.093 0.000 0.914 605 G HN 0.091 nan 8.290 nan 0.000 0.482 606 C N 1.229 120.606 119.300 0.129 0.000 2.298 606 C HA 0.728 5.179 4.460 -0.015 0.000 0.323 606 C C 0.723 175.735 174.990 0.036 0.000 1.284 606 C CA -0.285 58.788 59.018 0.092 0.000 1.577 606 C CB 0.103 27.912 27.740 0.116 0.000 2.249 606 C HN 0.693 nan 8.230 nan 0.000 0.497 607 T N 4.427 118.976 114.554 -0.009 0.000 2.884 607 T HA 0.285 4.626 4.350 -0.015 0.000 0.298 607 T C 0.240 174.928 174.700 -0.021 0.000 0.998 607 T CA 0.173 62.267 62.100 -0.011 0.000 1.124 607 T CB 0.288 69.138 68.868 -0.029 0.000 0.931 607 T HN 0.440 nan 8.240 nan 0.000 0.531 608 I N 3.011 123.583 120.570 0.003 0.000 2.379 608 I HA 0.212 4.373 4.170 -0.015 0.000 0.290 608 I C 1.257 177.374 176.117 0.000 0.000 1.063 608 I CA -0.335 60.967 61.300 0.004 0.000 1.351 608 I CB 1.017 39.039 38.000 0.038 0.000 1.410 608 I HN 0.800 nan 8.210 nan 0.000 0.505 609 A N 4.979 127.791 122.820 -0.013 0.000 1.911 609 A HA 0.069 4.380 4.320 -0.015 0.000 0.212 609 A C 0.708 178.294 177.584 0.003 0.000 1.189 609 A CA 0.917 52.947 52.037 -0.012 0.000 0.639 609 A CB 0.151 19.136 19.000 -0.025 0.000 0.839 609 A HN 0.650 nan 8.150 nan 0.000 0.449 610 D N -1.443 118.963 120.400 0.009 0.000 2.732 610 D HA 0.570 5.201 4.640 -0.015 0.000 0.229 610 D C -1.493 174.826 176.300 0.031 0.000 1.152 610 D CA -0.223 53.788 54.000 0.019 0.000 0.854 610 D CB 1.794 42.604 40.800 0.017 0.000 1.590 610 D HN 0.074 nan 8.370 nan 0.000 0.468 611 L N 3.429 124.675 121.223 0.039 0.000 2.574 611 L HA 0.366 4.696 4.340 -0.015 0.000 0.258 611 L C 0.029 176.930 176.870 0.052 0.000 1.520 611 L CA -0.378 54.495 54.840 0.054 0.000 0.775 611 L CB 0.780 42.878 42.059 0.065 0.000 1.028 611 L HN 0.340 nan 8.230 nan 0.000 0.516 612 I N 2.509 123.106 120.570 0.046 0.000 3.076 612 I HA -0.158 4.003 4.170 -0.015 0.000 0.287 612 I C 0.756 176.899 176.117 0.043 0.000 1.204 612 I CA 0.303 61.627 61.300 0.039 0.000 1.370 612 I CB -0.142 37.880 38.000 0.037 0.000 1.444 612 I HN 0.555 nan 8.210 nan 0.000 0.549 613 Q N 4.997 124.819 119.800 0.036 0.000 2.296 613 Q HA -0.194 4.137 4.340 -0.015 0.000 0.341 613 Q C 0.972 176.993 176.000 0.036 0.000 1.174 613 Q CA 0.695 56.517 55.803 0.031 0.000 1.126 613 Q CB -0.886 27.863 28.738 0.018 0.000 1.277 613 Q HN 0.908 nan 8.270 nan 0.000 0.293 614 G N 2.191 111.028 108.800 0.062 0.000 3.255 614 G HA2 -0.042 3.909 3.960 -0.015 0.000 0.249 614 G HA3 -0.042 3.909 3.960 -0.015 0.000 0.249 614 G C 0.304 175.212 174.900 0.013 0.000 1.269 614 G CA -0.097 45.058 45.100 0.090 0.000 0.904 614 G HN 0.638 nan 8.290 nan 0.000 0.627 615 Q N -0.688 119.084 119.800 -0.047 0.000 2.158 615 Q HA 0.385 4.716 4.340 -0.015 0.000 0.306 615 Q C -1.450 173.967 176.000 -0.972 0.000 0.878 615 Q CA -0.059 55.513 55.803 -0.384 0.000 1.136 615 Q CB 0.780 29.284 28.738 -0.391 0.000 1.253 615 Q HN 0.521 nan 8.270 nan 0.000 0.441 616 Y N -0.646 119.674 120.300 0.034 0.000 2.323 616 Y HA 0.264 4.805 4.550 -0.015 0.000 0.322 616 Y C -1.887 174.033 175.900 0.034 0.000 1.133 616 Y CA -2.299 55.822 58.100 0.034 0.000 1.093 616 Y CB 1.833 40.318 38.460 0.042 0.000 1.203 616 Y HN -0.039 nan 8.280 nan 0.000 0.427 617 P HA -0.251 nan 4.420 nan 0.000 0.218 617 P C 0.686 178.046 177.300 0.100 0.000 1.150 617 P CA 1.824 64.966 63.100 0.070 0.000 0.841 617 P CB 0.635 32.365 31.700 0.051 0.000 0.784 618 E N 0.150 120.437 120.200 0.145 0.000 2.017 618 E HA -0.115 4.225 4.350 -0.015 0.000 0.193 618 E C 2.429 179.120 176.600 0.152 0.000 0.997 618 E CA 1.015 57.498 56.400 0.138 0.000 0.804 618 E CB -0.815 28.966 29.700 0.135 0.000 0.757 618 E HN 0.375 nan 8.360 nan 0.000 0.448 619 I N 1.551 122.235 120.570 0.190 0.000 2.202 619 I HA -0.255 3.906 4.170 -0.015 0.000 0.242 619 I C 1.854 178.054 176.117 0.138 0.000 1.091 619 I CA 1.366 62.774 61.300 0.180 0.000 1.368 619 I CB -0.404 37.731 38.000 0.224 0.000 1.058 619 I HN -0.039 nan 8.210 nan 0.000 0.410 620 D N 0.591 121.061 120.400 0.117 0.000 2.117 620 D HA -0.155 4.475 4.640 -0.015 0.000 0.197 620 D C 2.112 178.445 176.300 0.055 0.000 0.987 620 D CA 1.749 55.793 54.000 0.074 0.000 0.829 620 D CB -0.126 40.703 40.800 0.049 0.000 0.961 620 D HN 0.327 nan 8.370 nan 0.000 0.460 621 S N -1.548 114.184 115.700 0.053 0.000 2.557 621 S HA 0.234 4.695 4.470 -0.015 0.000 0.223 621 S C 1.209 175.815 174.600 0.011 0.000 0.969 621 S CA -0.247 57.968 58.200 0.025 0.000 0.927 621 S CB 0.385 63.595 63.200 0.018 0.000 0.806 621 S HN 0.074 nan 8.310 nan 0.000 0.489 622 K N -0.131 120.299 120.400 0.049 0.000 2.548 622 K HA 0.412 4.722 4.320 -0.015 0.000 0.209 622 K C -0.227 176.448 176.600 0.124 0.000 1.420 622 K CA 0.029 56.336 56.287 0.034 0.000 0.985 622 K CB 0.566 33.144 32.500 0.131 0.000 1.249 622 K HN 0.273 nan 8.250 nan 0.000 0.557 623 L N 2.434 123.757 121.223 0.167 0.000 2.344 623 L HA 0.365 4.696 4.340 -0.015 0.000 0.272 623 L C -0.499 176.446 176.870 0.124 0.000 1.035 623 L CA -0.650 54.308 54.840 0.197 0.000 0.807 623 L CB 1.598 43.770 42.059 0.188 0.000 1.237 623 L HN 0.071 nan 8.230 nan 0.000 0.442 624 Q N 1.723 121.598 119.800 0.125 0.000 2.462 624 Q HA 0.482 4.813 4.340 -0.015 0.000 0.285 624 Q C -1.324 174.721 176.000 0.075 0.000 1.035 624 Q CA -1.160 54.692 55.803 0.082 0.000 0.799 624 Q CB 2.066 30.842 28.738 0.062 0.000 1.452 624 Q HN 0.450 nan 8.270 nan 0.000 0.404 625 R N 0.132 120.664 120.500 0.053 0.000 2.537 625 R HA 0.206 4.537 4.340 -0.015 0.000 0.281 625 R C 0.878 177.203 176.300 0.041 0.000 0.988 625 R CA 1.689 57.813 56.100 0.040 0.000 1.077 625 R CB -0.091 30.225 30.300 0.027 0.000 0.932 625 R HN 1.070 nan 8.270 nan 0.000 0.409 626 G N 2.097 110.918 108.800 0.036 0.000 2.232 626 G HA2 -0.220 3.731 3.960 -0.015 0.000 0.226 626 G HA3 -0.220 3.731 3.960 -0.015 0.000 0.226 626 G C -0.124 174.806 174.900 0.050 0.000 0.996 626 G CA -0.127 44.993 45.100 0.034 0.000 0.626 626 G HN 0.600 nan 8.290 nan 0.000 0.509 627 D N 0.562 121.007 120.400 0.074 0.000 2.382 627 D HA 0.489 5.120 4.640 -0.015 0.000 0.240 627 D C 0.780 177.115 176.300 0.059 0.000 1.146 627 D CA 0.406 54.465 54.000 0.097 0.000 0.897 627 D CB 0.857 41.751 40.800 0.156 0.000 1.197 627 D HN 0.377 nan 8.370 nan 0.000 0.432 628 I N 2.118 122.712 120.570 0.041 0.000 2.382 628 I HA 0.263 4.424 4.170 -0.015 0.000 0.286 628 I C 0.110 176.236 176.117 0.015 0.000 1.002 628 I CA -0.691 60.627 61.300 0.030 0.000 1.135 628 I CB 1.296 39.311 38.000 0.025 0.000 1.288 628 I HN 0.069 nan 8.210 nan 0.000 0.448 629 I N 5.743 126.352 120.570 0.066 0.000 2.379 629 I HA 0.060 4.221 4.170 -0.015 0.000 0.290 629 I C 1.368 177.548 176.117 0.105 0.000 1.063 629 I CA 0.182 61.543 61.300 0.102 0.000 1.351 629 I CB 1.116 39.286 38.000 0.284 0.000 1.410 629 I HN 0.705 nan 8.210 nan 0.000 0.505 630 T N 1.759 116.338 114.554 0.041 0.000 3.022 630 T HA 0.177 4.518 4.350 -0.015 0.000 0.250 630 T C 0.430 175.157 174.700 0.046 0.000 1.060 630 T CA -0.120 62.005 62.100 0.040 0.000 1.013 630 T CB 0.271 69.140 68.868 0.001 0.000 0.982 630 T HN 0.525 nan 8.240 nan 0.000 0.508 631 K N -0.126 120.299 120.400 0.042 0.000 2.525 631 K HA 0.551 4.862 4.320 -0.015 0.000 0.254 631 K C -2.418 174.205 176.600 0.039 0.000 0.934 631 K CA -0.998 55.307 56.287 0.029 0.000 0.802 631 K CB 2.027 34.515 32.500 -0.020 0.000 1.295 631 K HN 0.097 nan 8.250 nan 0.000 0.433 632 F N 4.704 124.557 119.950 -0.162 0.000 2.507 632 F HA 0.361 4.880 4.527 -0.013 0.000 0.328 632 F C -0.227 175.440 175.800 -0.220 0.000 1.136 632 F CA -0.460 57.372 58.000 -0.281 0.000 0.930 632 F CB 1.122 39.803 39.000 -0.533 0.000 1.166 632 F HN 0.734 nan 8.300 nan 0.000 0.436 633 N N 4.295 122.627 118.700 -0.614 0.000 2.708 633 N HA -0.223 4.508 4.740 -0.015 0.000 0.251 633 N C 1.007 176.411 175.510 -0.177 0.000 1.017 633 N CA 1.555 54.364 53.050 -0.401 0.000 0.742 633 N CB -1.032 37.217 38.487 -0.397 0.000 0.943 633 N HN 1.276 nan 8.380 nan 0.000 0.539 634 G N -1.264 107.454 108.800 -0.136 0.000 2.268 634 G HA2 -0.282 3.669 3.960 -0.015 0.000 0.240 634 G HA3 -0.282 3.669 3.960 -0.015 0.000 0.240 634 G C -0.347 174.530 174.900 -0.038 0.000 1.010 634 G CA 0.339 45.394 45.100 -0.076 0.000 0.618 634 G HN 0.475 nan 8.290 nan 0.000 0.516 635 D N 2.029 122.418 120.400 -0.018 0.000 2.316 635 D HA 0.564 5.195 4.640 -0.015 0.000 0.245 635 D C 0.797 177.111 176.300 0.022 0.000 1.171 635 D CA 0.721 54.726 54.000 0.009 0.000 0.856 635 D CB 1.273 42.089 40.800 0.026 0.000 1.090 635 D HN 0.686 nan 8.370 nan 0.000 0.476 636 A N 3.073 125.903 122.820 0.017 0.000 2.511 636 A HA 0.109 4.419 4.320 -0.015 0.000 0.242 636 A C 1.290 178.900 177.584 0.044 0.000 1.069 636 A CA -0.061 51.991 52.037 0.025 0.000 0.763 636 A CB 0.230 19.240 19.000 0.016 0.000 1.001 636 A HN 0.713 nan 8.150 nan 0.000 0.498 637 L N 1.765 123.025 121.223 0.062 0.000 2.567 637 L HA 0.058 4.389 4.340 -0.015 0.000 0.225 637 L C 1.128 178.043 176.870 0.075 0.000 1.119 637 L CA 0.008 54.899 54.840 0.086 0.000 0.871 637 L CB -0.410 41.730 42.059 0.134 0.000 1.036 637 L HN 0.884 nan 8.230 nan 0.000 0.459 638 E N 1.195 121.427 120.200 0.054 0.000 2.465 638 E HA 0.020 4.361 4.350 -0.015 0.000 0.260 638 E C 0.991 177.617 176.600 0.043 0.000 0.980 638 E CA 0.625 57.052 56.400 0.045 0.000 0.927 638 E CB 0.519 30.238 29.700 0.031 0.000 0.934 638 E HN 0.277 nan 8.360 nan 0.000 0.459 639 G N 3.230 112.057 108.800 0.045 0.000 2.189 639 G HA2 -0.316 3.635 3.960 -0.015 0.000 0.267 639 G HA3 -0.316 3.635 3.960 -0.015 0.000 0.267 639 G C 0.297 175.227 174.900 0.050 0.000 0.975 639 G CA 0.428 45.552 45.100 0.041 0.000 0.644 639 G HN 0.516 nan 8.290 nan 0.000 0.537 640 L N 1.360 122.621 121.223 0.064 0.000 2.397 640 L HA 0.359 4.690 4.340 -0.015 0.000 0.271 640 L C -1.497 175.428 176.870 0.092 0.000 1.148 640 L CA -1.858 53.023 54.840 0.068 0.000 0.825 640 L CB 0.504 42.605 42.059 0.071 0.000 1.117 640 L HN -0.068 nan 8.230 nan 0.000 0.456 641 P HA -0.039 nan 4.420 nan 0.000 0.269 641 P C 0.282 177.674 177.300 0.154 0.000 1.209 641 P CA -0.235 62.926 63.100 0.101 0.000 0.776 641 P CB 0.432 32.170 31.700 0.064 0.000 0.876 642 F N 1.956 121.919 119.950 0.021 0.000 2.216 642 F HA -0.182 4.345 4.527 0.000 0.000 0.300 642 F C 1.929 177.764 175.800 0.057 0.000 1.085 642 F CA 1.653 59.673 58.000 0.033 0.000 1.326 642 F CB -0.406 38.594 39.000 0.000 0.000 1.027 642 F HN 0.365 nan 8.300 nan 0.000 0.497 643 Q N -0.718 119.084 119.800 0.002 0.000 2.181 643 Q HA -0.169 4.162 4.340 -0.015 0.000 0.205 643 Q C 2.302 178.266 176.000 -0.060 0.000 0.980 643 Q CA 1.753 57.514 55.803 -0.070 0.000 0.862 643 Q CB -0.339 28.391 28.738 -0.013 0.000 0.905 643 Q HN 0.360 nan 8.270 nan 0.000 0.429 644 V N 0.623 120.520 119.914 -0.028 0.000 2.331 644 V HA -0.209 3.902 4.120 -0.015 0.000 0.242 644 V C 2.459 178.528 176.094 -0.041 0.000 1.034 644 V CA 1.781 64.070 62.300 -0.019 0.000 1.027 644 V CB -0.585 31.243 31.823 0.008 0.000 0.667 644 V HN 0.441 nan 8.190 nan 0.000 0.457 645 S N -0.086 115.597 115.700 -0.028 0.000 2.370 645 S HA -0.338 4.123 4.470 -0.015 0.000 0.226 645 S C 2.024 176.591 174.600 -0.055 0.000 1.033 645 S CA 2.052 60.255 58.200 0.005 0.000 1.011 645 S CB -0.982 62.303 63.200 0.141 0.000 0.852 645 S HN 0.600 nan 8.310 nan 0.000 0.457 646 Y N 2.876 122.884 120.300 -0.487 0.000 2.128 646 Y HA -0.119 4.420 4.550 -0.019 0.000 0.284 646 Y C 2.700 178.456 175.900 -0.241 0.000 1.154 646 Y CA 1.269 59.042 58.100 -0.546 0.000 1.149 646 Y CB -0.975 36.954 38.460 -0.884 0.000 0.976 646 Y HN 0.348 nan 8.280 nan 0.000 0.505 647 A N 0.151 122.925 122.820 -0.076 0.000 1.933 647 A HA -0.163 4.148 4.320 -0.015 0.000 0.218 647 A C 2.291 179.788 177.584 -0.145 0.000 1.175 647 A CA 1.787 53.776 52.037 -0.080 0.000 0.628 647 A CB -1.088 17.900 19.000 -0.020 0.000 0.814 647 A HN 0.576 nan 8.150 nan 0.000 0.444 648 L N -2.180 118.941 121.223 -0.170 0.000 2.017 648 L HA -0.178 4.153 4.340 -0.015 0.000 0.208 648 L C 2.516 179.098 176.870 -0.480 0.000 1.073 648 L CA 1.478 56.171 54.840 -0.245 0.000 0.745 648 L CB -0.653 41.244 42.059 -0.270 0.000 0.894 648 L HN 0.383 nan 8.230 nan 0.000 0.432 649 F N 0.366 119.849 119.950 -0.779 0.000 2.102 649 F HA -0.229 4.287 4.527 -0.018 0.000 0.298 649 F C 2.694 178.227 175.800 -0.446 0.000 1.105 649 F CA 1.584 59.063 58.000 -0.868 0.000 1.239 649 F CB -0.361 38.180 39.000 -0.764 0.000 0.991 649 F HN -0.042 nan 8.300 nan 0.000 0.474 650 K N 0.167 120.398 120.400 -0.283 0.000 2.152 650 K HA -0.116 4.195 4.320 -0.015 0.000 0.206 650 K C 1.987 178.525 176.600 -0.104 0.000 1.048 650 K CA 1.349 57.495 56.287 -0.236 0.000 0.933 650 K CB -0.559 31.759 32.500 -0.303 0.000 0.721 650 K HN 0.328 nan 8.250 nan 0.000 0.447 651 G N -0.047 108.702 108.800 -0.085 0.000 3.088 651 G HA2 0.176 4.127 3.960 -0.015 0.000 0.212 651 G HA3 0.176 4.127 3.960 -0.015 0.000 0.212 651 G C -0.009 174.901 174.900 0.016 0.000 1.173 651 G CA 0.132 45.215 45.100 -0.028 0.000 0.779 651 G HN 0.360 nan 8.290 nan 0.000 0.540 652 A N 1.032 123.881 122.820 0.049 0.000 2.515 652 A HA 0.464 4.774 4.320 -0.015 0.000 0.263 652 A C -0.036 177.570 177.584 0.036 0.000 1.096 652 A CA 0.018 52.119 52.037 0.107 0.000 0.769 652 A CB 0.059 19.192 19.000 0.223 0.000 1.040 652 A HN 0.238 nan 8.150 nan 0.000 0.505 653 N N 1.577 120.282 118.700 0.009 0.000 2.519 653 N HA 0.558 5.289 4.740 -0.015 0.000 0.291 653 N C 0.259 175.757 175.510 -0.021 0.000 1.107 653 N CA 0.842 53.890 53.050 -0.003 0.000 0.904 653 N CB 1.893 40.381 38.487 0.001 0.000 1.500 653 N HN 1.345 nan 8.380 nan 0.000 0.510 654 G N 1.875 110.661 108.800 -0.023 0.000 2.466 654 G HA2 -0.208 3.742 3.960 -0.015 0.000 0.218 654 G HA3 -0.208 3.742 3.960 -0.015 0.000 0.218 654 G C -0.893 173.971 174.900 -0.061 0.000 1.237 654 G CA -0.800 44.281 45.100 -0.031 0.000 0.954 654 G HN 0.472 nan 8.290 nan 0.000 0.580 655 K N 0.519 120.877 120.400 -0.071 0.000 2.361 655 K HA 0.367 4.678 4.320 -0.015 0.000 0.283 655 K C -0.030 176.470 176.600 -0.168 0.000 1.078 655 K CA 0.029 56.256 56.287 -0.099 0.000 1.041 655 K CB 0.745 33.195 32.500 -0.083 0.000 0.932 655 K HN 0.408 nan 8.250 nan 0.000 0.462 656 V N 2.539 122.326 119.914 -0.212 0.000 2.427 656 V HA 0.176 4.286 4.120 -0.015 0.000 0.286 656 V C 0.027 175.911 176.094 -0.351 0.000 1.034 656 V CA -0.465 61.622 62.300 -0.355 0.000 0.893 656 V CB 1.593 33.217 31.823 -0.332 0.000 0.982 656 V HN 0.679 nan 8.190 nan 0.000 0.452 657 S N 6.449 121.872 115.700 -0.462 0.000 2.561 657 S HA 0.798 5.259 4.470 -0.015 0.000 0.303 657 S C -0.832 173.533 174.600 -0.391 0.000 1.110 657 S CA -0.656 57.347 58.200 -0.329 0.000 1.034 657 S CB 0.820 63.878 63.200 -0.236 0.000 1.010 657 S HN 0.642 nan 8.310 nan 0.000 0.482 658 M N 3.353 122.809 119.600 -0.241 0.000 2.530 658 M HA 0.498 4.969 4.480 -0.015 0.000 0.307 658 M C -0.770 175.453 176.300 -0.128 0.000 1.161 658 M CA -0.585 54.614 55.300 -0.168 0.000 0.903 658 M CB 2.407 34.976 32.600 -0.052 0.000 1.711 658 M HN 0.540 nan 8.290 nan 0.000 0.451 659 E N 1.660 121.788 120.200 -0.119 0.000 2.179 659 E HA 0.670 5.011 4.350 -0.015 0.000 0.275 659 E C -1.356 175.110 176.600 -0.224 0.000 0.945 659 E CA -0.685 55.618 56.400 -0.161 0.000 0.792 659 E CB 2.633 32.272 29.700 -0.103 0.000 1.125 659 E HN 0.347 nan 8.360 nan 0.000 0.397 660 V N 1.504 121.132 119.914 -0.476 0.000 3.007 660 V HA 0.494 4.605 4.120 -0.015 0.000 0.311 660 V C -0.297 175.426 176.094 -0.619 0.000 1.120 660 V CA -0.781 61.163 62.300 -0.592 0.000 0.980 660 V CB 2.284 33.565 31.823 -0.903 0.000 1.033 660 V HN 0.670 nan 8.190 nan 0.000 0.429 661 T N 2.178 116.577 114.554 -0.258 0.000 2.893 661 T HA 0.541 4.882 4.350 -0.015 0.000 0.293 661 T C -0.837 173.929 174.700 0.110 0.000 1.027 661 T CA -0.631 61.449 62.100 -0.032 0.000 0.988 661 T CB 1.365 70.233 68.868 0.000 0.000 1.043 661 T HN 0.745 nan 8.240 nan 0.000 0.461 662 R N 4.503 125.143 120.500 0.233 0.000 2.247 662 R HA 0.440 4.770 4.340 -0.015 0.000 0.329 662 R C -2.402 173.966 176.300 0.113 0.000 1.014 662 R CA -1.767 54.452 56.100 0.199 0.000 0.907 662 R CB 0.730 31.170 30.300 0.233 0.000 1.146 662 R HN 0.357 nan 8.270 nan 0.000 0.499 663 P HA 0.090 nan 4.420 nan 0.000 0.241 663 P C -1.354 175.972 177.300 0.043 0.000 1.760 663 P CA 0.131 63.262 63.100 0.052 0.000 1.081 663 P CB 0.178 31.902 31.700 0.040 0.000 1.975 664 K N 2.338 122.765 120.400 0.044 0.000 2.646 664 K HA 0.307 4.618 4.320 -0.015 0.000 0.210 664 K C -1.775 174.842 176.600 0.028 0.000 1.020 664 K CA -1.365 54.941 56.287 0.032 0.000 1.040 664 K CB 0.564 33.084 32.500 0.032 0.000 1.253 664 K HN 0.216 nan 8.250 nan 0.000 0.532 665 P HA 0.000 nan 4.420 nan 0.000 0.216 665 P CA 0.000 63.112 63.100 0.020 0.000 0.800 665 P CB 0.000 31.710 31.700 0.016 0.000 0.726