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 2ebo_1_B DATA FIRST_RESID 557 DATA SEQUENCE GLRQLANETT QALQLFLRAT TELRTFSILN RKAIDFLLQR WGGTcHILGP DATA SEQUENCE DcAIEPHDWT KNITDKIDQI IHDF 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 557 G HA2 0.000 nan 3.960 nan 0.000 0.000 557 G HA3 0.000 3.964 3.960 0.007 0.000 0.000 557 G C 0.000 174.891 174.900 -0.014 0.000 0.000 557 G CA 0.000 45.102 45.100 0.003 0.000 0.000 558 L N 0.165 121.371 121.223 -0.027 0.000 3.229 558 L HA 0.366 4.710 4.340 0.007 0.000 0.286 558 L C 1.100 177.918 176.870 -0.086 0.000 1.239 558 L CA -0.496 54.314 54.840 -0.049 0.000 1.035 558 L CB 0.299 42.336 42.059 -0.037 0.000 1.408 558 L HN 0.233 nan 8.230 nan 0.000 0.593 559 R N 2.071 122.510 120.500 -0.103 0.000 2.723 559 R HA -0.043 4.301 4.340 0.007 0.000 0.358 559 R C 0.766 176.879 176.300 -0.312 0.000 0.966 559 R CA 0.694 56.687 56.100 -0.178 0.000 1.022 559 R CB 0.010 30.211 30.300 -0.165 0.000 0.945 559 R HN 0.136 nan 8.270 nan 0.000 0.420 560 Q N 3.679 123.351 119.800 -0.214 0.000 2.127 560 Q HA 0.030 4.374 4.340 0.007 0.000 0.222 560 Q C 0.833 176.747 176.000 -0.143 0.000 0.794 560 Q CA -0.130 55.551 55.803 -0.204 0.000 1.010 560 Q CB 0.419 29.079 28.738 -0.130 0.000 1.170 560 Q HN 0.531 nan 8.270 nan 0.000 0.479 561 L N 0.784 121.934 121.223 -0.121 0.000 2.131 561 L HA 0.026 4.370 4.340 0.007 0.000 0.210 561 L C 1.842 178.678 176.870 -0.056 0.000 1.092 561 L CA 2.107 56.908 54.840 -0.065 0.000 0.759 561 L CB -0.431 41.605 42.059 -0.038 0.000 0.903 561 L HN 0.118 nan 8.230 nan 0.000 0.435 562 A N -0.643 122.116 122.820 -0.102 0.000 1.970 562 A HA -0.151 4.173 4.320 0.007 0.000 0.216 562 A C 2.208 179.766 177.584 -0.043 0.000 1.170 562 A CA 1.214 53.227 52.037 -0.040 0.000 0.645 562 A CB -0.798 18.196 19.000 -0.010 0.000 0.816 562 A HN 0.591 nan 8.150 nan 0.000 0.447 563 N N 0.264 118.892 118.700 -0.120 0.000 2.043 563 N HA -0.190 4.554 4.740 0.007 0.000 0.193 563 N C 1.619 177.114 175.510 -0.024 0.000 1.037 563 N CA 2.019 55.024 53.050 -0.074 0.000 0.851 563 N CB -0.250 38.173 38.487 -0.106 0.000 1.027 563 N HN 0.638 nan 8.380 nan 0.000 0.422 564 E N -0.903 119.281 120.200 -0.027 0.000 2.208 564 E HA -0.042 4.312 4.350 0.007 0.000 0.193 564 E C 1.773 178.384 176.600 0.019 0.000 0.988 564 E CA 0.976 57.373 56.400 -0.005 0.000 0.828 564 E CB 0.026 29.720 29.700 -0.010 0.000 0.763 564 E HN 0.345 nan 8.360 nan 0.000 0.478 565 T N -0.016 114.550 114.554 0.020 0.000 2.777 565 T HA -0.125 4.229 4.350 0.007 0.000 0.266 565 T C 1.959 176.694 174.700 0.058 0.000 1.040 565 T CA 1.516 63.641 62.100 0.042 0.000 1.141 565 T CB -0.305 68.586 68.868 0.037 0.000 0.868 565 T HN 0.161 nan 8.240 nan 0.000 0.444 566 T N 2.037 116.624 114.554 0.054 0.000 2.720 566 T HA -0.139 4.215 4.350 0.007 0.000 0.268 566 T C 2.156 176.893 174.700 0.062 0.000 1.037 566 T CA 1.335 63.474 62.100 0.065 0.000 1.144 566 T CB -0.274 68.635 68.868 0.068 0.000 0.864 566 T HN 0.447 nan 8.240 nan 0.000 0.444 567 Q N 0.249 120.077 119.800 0.046 0.000 2.119 567 Q HA 0.049 4.393 4.340 0.007 0.000 0.201 567 Q C 2.615 178.646 176.000 0.052 0.000 0.972 567 Q CA 1.350 57.176 55.803 0.039 0.000 0.847 567 Q CB -0.251 28.499 28.738 0.020 0.000 0.903 567 Q HN 0.542 nan 8.270 nan 0.000 0.433 568 A N 0.553 123.417 122.820 0.073 0.000 1.898 568 A HA -0.137 4.187 4.320 0.007 0.000 0.216 568 A C 2.005 179.718 177.584 0.215 0.000 1.181 568 A CA 0.987 53.095 52.037 0.119 0.000 0.620 568 A CB -0.598 18.491 19.000 0.147 0.000 0.819 568 A HN 0.302 nan 8.150 nan 0.000 0.442 569 L N -0.839 120.492 121.223 0.180 0.000 2.083 569 L HA -0.254 4.090 4.340 0.007 0.000 0.209 569 L C 2.850 179.824 176.870 0.173 0.000 1.083 569 L CA 1.507 56.463 54.840 0.193 0.000 0.752 569 L CB -0.617 41.506 42.059 0.107 0.000 0.899 569 L HN 0.498 nan 8.230 nan 0.000 0.433 570 Q N -0.128 119.739 119.800 0.111 0.000 2.124 570 Q HA -0.177 4.167 4.340 0.007 0.000 0.202 570 Q C 2.378 178.415 176.000 0.061 0.000 0.977 570 Q CA 1.218 57.069 55.803 0.080 0.000 0.850 570 Q CB -0.125 28.645 28.738 0.053 0.000 0.901 570 Q HN 0.509 nan 8.270 nan 0.000 0.429 571 L N -0.660 120.579 121.223 0.027 0.000 2.046 571 L HA -0.176 4.168 4.340 0.007 0.000 0.208 571 L C 2.104 178.919 176.870 -0.091 0.000 1.077 571 L CA 1.031 55.830 54.840 -0.067 0.000 0.747 571 L CB -0.335 41.630 42.059 -0.156 0.000 0.896 571 L HN 0.190 nan 8.230 nan 0.000 0.432 572 F N -0.498 119.459 119.950 0.012 0.000 2.216 572 F HA -0.229 4.301 4.527 0.006 0.000 0.300 572 F C 2.222 178.035 175.800 0.023 0.000 1.085 572 F CA 1.122 59.130 58.000 0.013 0.000 1.326 572 F CB -0.359 38.647 39.000 0.010 0.000 1.027 572 F HN -0.015 nan 8.300 nan 0.000 0.497 573 L N 0.243 121.586 121.223 0.200 0.000 2.017 573 L HA -0.170 4.174 4.340 0.007 0.000 0.208 573 L C 2.454 179.384 176.870 0.100 0.000 1.073 573 L CA 1.751 56.677 54.840 0.142 0.000 0.745 573 L CB -0.656 41.471 42.059 0.114 0.000 0.894 573 L HN -0.030 nan 8.230 nan 0.000 0.432 574 R N -0.895 119.641 120.500 0.060 0.000 2.083 574 R HA -0.159 4.185 4.340 0.007 0.000 0.237 574 R C 2.239 178.554 176.300 0.024 0.000 1.137 574 R CA 1.506 57.624 56.100 0.030 0.000 0.951 574 R CB -0.568 29.731 30.300 -0.001 0.000 0.851 574 R HN 0.550 nan 8.270 nan 0.000 0.434 575 A N 0.139 122.962 122.820 0.005 0.000 1.902 575 A HA -0.182 4.142 4.320 0.007 0.000 0.217 575 A C 2.180 179.801 177.584 0.061 0.000 1.181 575 A CA 2.150 54.187 52.037 -0.000 0.000 0.623 575 A CB -0.856 18.107 19.000 -0.062 0.000 0.818 575 A HN 0.577 nan 8.150 nan 0.000 0.443 576 T N -3.940 110.683 114.554 0.115 0.000 2.942 576 T HA -0.069 4.285 4.350 0.007 0.000 0.265 576 T C 1.761 176.530 174.700 0.114 0.000 1.062 576 T CA 1.757 63.934 62.100 0.129 0.000 1.139 576 T CB -0.759 68.204 68.868 0.157 0.000 0.883 576 T HN 0.283 nan 8.240 nan 0.000 0.468 577 T N 2.096 116.711 114.554 0.102 0.000 2.821 577 T HA -0.036 4.318 4.350 0.007 0.000 0.267 577 T C 1.863 176.612 174.700 0.082 0.000 1.046 577 T CA 1.403 63.559 62.100 0.093 0.000 1.139 577 T CB -0.275 68.640 68.868 0.079 0.000 0.871 577 T HN 0.583 nan 8.240 nan 0.000 0.454 578 E N 0.693 120.930 120.200 0.063 0.000 2.077 578 E HA -0.039 4.315 4.350 0.007 0.000 0.193 578 E C 2.180 178.830 176.600 0.084 0.000 0.989 578 E CA 0.802 57.232 56.400 0.050 0.000 0.800 578 E CB -0.243 29.456 29.700 -0.001 0.000 0.746 578 E HN 0.418 nan 8.360 nan 0.000 0.452 579 L N 0.494 121.768 121.223 0.085 0.000 2.046 579 L HA -0.177 4.167 4.340 0.007 0.000 0.208 579 L C 2.741 179.708 176.870 0.163 0.000 1.077 579 L CA 1.100 56.016 54.840 0.127 0.000 0.747 579 L CB -0.375 41.749 42.059 0.108 0.000 0.896 579 L HN 0.080 nan 8.230 nan 0.000 0.432 580 R N -0.161 120.418 120.500 0.131 0.000 2.070 580 R HA -0.158 4.186 4.340 0.007 0.000 0.233 580 R C 2.255 178.622 176.300 0.111 0.000 1.137 580 R CA 2.099 58.269 56.100 0.116 0.000 0.945 580 R CB -0.344 30.020 30.300 0.107 0.000 0.845 580 R HN 0.203 nan 8.270 nan 0.000 0.430 581 T N 0.675 115.299 114.554 0.116 0.000 2.720 581 T HA -0.181 4.173 4.350 0.007 0.000 0.268 581 T C 1.340 176.130 174.700 0.151 0.000 1.037 581 T CA 1.625 63.791 62.100 0.109 0.000 1.144 581 T CB -0.374 68.555 68.868 0.101 0.000 0.864 581 T HN 0.259 nan 8.240 nan 0.000 0.444 582 F N 1.433 121.395 119.950 0.020 0.000 2.146 582 F HA -0.038 4.492 4.527 0.005 0.000 0.298 582 F C 2.751 178.562 175.800 0.018 0.000 1.096 582 F CA 1.366 59.377 58.000 0.017 0.000 1.275 582 F CB -0.605 38.406 39.000 0.018 0.000 1.008 582 F HN 0.087 nan 8.300 nan 0.000 0.480 583 S N 0.187 115.969 115.700 0.136 0.000 2.399 583 S HA -0.153 4.321 4.470 0.007 0.000 0.231 583 S C 2.131 176.707 174.600 -0.040 0.000 1.022 583 S CA 1.574 59.785 58.200 0.017 0.000 0.983 583 S CB -0.593 62.656 63.200 0.083 0.000 0.803 583 S HN 0.440 nan 8.310 nan 0.000 0.480 584 I N 0.886 121.452 120.570 -0.007 0.000 2.353 584 I HA -0.104 4.070 4.170 0.007 0.000 0.248 584 I C 2.142 178.228 176.117 -0.052 0.000 1.119 584 I CA 0.805 62.093 61.300 -0.020 0.000 1.417 584 I CB -0.241 37.759 38.000 0.001 0.000 1.078 584 I HN 0.294 nan 8.210 nan 0.000 0.421 585 L N 0.505 121.682 121.223 -0.077 0.000 2.083 585 L HA -0.225 4.119 4.340 0.007 0.000 0.209 585 L C 2.261 179.033 176.870 -0.163 0.000 1.083 585 L CA 1.152 55.926 54.840 -0.109 0.000 0.752 585 L CB -0.663 41.325 42.059 -0.119 0.000 0.899 585 L HN 0.323 nan 8.230 nan 0.000 0.433 586 N N 0.014 118.566 118.700 -0.247 0.000 2.120 586 N HA -0.215 4.529 4.740 0.007 0.000 0.188 586 N C 1.915 177.363 175.510 -0.103 0.000 1.024 586 N CA 1.066 53.983 53.050 -0.223 0.000 0.852 586 N CB -0.317 38.014 38.487 -0.260 0.000 1.003 586 N HN 0.146 nan 8.380 nan 0.000 0.424 587 R N 1.911 122.367 120.500 -0.072 0.000 2.081 587 R HA -0.030 4.314 4.340 0.007 0.000 0.235 587 R C 1.946 178.240 176.300 -0.010 0.000 1.131 587 R CA 1.513 57.594 56.100 -0.032 0.000 0.960 587 R CB -0.455 29.831 30.300 -0.023 0.000 0.856 587 R HN 0.226 nan 8.270 nan 0.000 0.436 588 K N -0.473 119.917 120.400 -0.018 0.000 2.032 588 K HA -0.146 4.178 4.320 0.007 0.000 0.209 588 K C 1.876 178.498 176.600 0.038 0.000 1.048 588 K CA 1.734 58.025 56.287 0.006 0.000 0.927 588 K CB -0.353 32.139 32.500 -0.013 0.000 0.712 588 K HN 0.249 nan 8.250 nan 0.000 0.441 589 A N 1.235 124.058 122.820 0.007 0.000 1.883 589 A HA -0.161 4.163 4.320 0.007 0.000 0.217 589 A C 2.126 179.780 177.584 0.116 0.000 1.186 589 A CA 1.697 53.759 52.037 0.042 0.000 0.624 589 A CB -0.628 18.359 19.000 -0.021 0.000 0.822 589 A HN 0.387 nan 8.150 nan 0.000 0.444 590 I N -0.131 120.472 120.570 0.055 0.000 2.286 590 I HA -0.246 3.928 4.170 0.007 0.000 0.248 590 I C 1.823 177.983 176.117 0.072 0.000 1.115 590 I CA 1.441 62.772 61.300 0.052 0.000 1.392 590 I CB -0.426 37.579 38.000 0.009 0.000 1.065 590 I HN 0.271 nan 8.210 nan 0.000 0.418 591 D N 0.546 120.992 120.400 0.076 0.000 2.117 591 D HA -0.222 4.422 4.640 0.007 0.000 0.197 591 D C 1.904 178.268 176.300 0.106 0.000 0.987 591 D CA 1.276 55.321 54.000 0.075 0.000 0.829 591 D CB -0.356 40.485 40.800 0.067 0.000 0.961 591 D HN 0.288 nan 8.370 nan 0.000 0.460 592 F N 1.448 121.407 119.950 0.015 0.000 2.075 592 F HA -0.146 4.385 4.527 0.006 0.000 0.297 592 F C 2.138 177.964 175.800 0.043 0.000 1.113 592 F CA 1.191 59.205 58.000 0.022 0.000 1.218 592 F CB -0.454 38.553 39.000 0.011 0.000 0.984 592 F HN -0.133 nan 8.300 nan 0.000 0.472 593 L N 0.037 121.284 121.223 0.040 0.000 2.127 593 L HA -0.206 4.138 4.340 0.007 0.000 0.211 593 L C 2.034 178.904 176.870 0.000 0.000 1.089 593 L CA 0.999 55.818 54.840 -0.034 0.000 0.757 593 L CB -0.573 41.552 42.059 0.109 0.000 0.899 593 L HN 0.244 nan 8.230 nan 0.000 0.434 594 L N -1.046 120.193 121.223 0.028 0.000 2.611 594 L HA -0.005 4.339 4.340 0.007 0.000 0.229 594 L C 2.218 179.140 176.870 0.087 0.000 1.137 594 L CA -0.001 54.903 54.840 0.107 0.000 0.901 594 L CB -0.136 41.961 42.059 0.062 0.000 1.098 594 L HN 0.308 nan 8.230 nan 0.000 0.456 595 Q N 1.022 120.797 119.800 -0.041 0.000 2.002 595 Q HA -0.207 4.137 4.340 0.007 0.000 0.204 595 Q C 2.073 178.035 176.000 -0.063 0.000 0.988 595 Q CA 1.592 57.352 55.803 -0.072 0.000 0.843 595 Q CB 0.016 28.649 28.738 -0.176 0.000 0.908 595 Q HN 0.404 nan 8.270 nan 0.000 0.420 596 R N -0.959 119.472 120.500 -0.116 0.000 2.328 596 R HA -0.102 4.242 4.340 0.007 0.000 0.206 596 R C 0.100 176.251 176.300 -0.249 0.000 0.990 596 R CA 0.520 56.506 56.100 -0.189 0.000 1.085 596 R CB -0.428 29.715 30.300 -0.262 0.000 0.998 596 R HN 0.388 nan 8.270 nan 0.000 0.484 597 W N -0.436 120.810 121.300 -0.089 0.000 3.008 597 W HA 0.324 4.988 4.660 0.007 0.000 0.355 597 W C 0.856 177.330 176.519 -0.076 0.000 1.095 597 W CA 0.433 57.737 57.345 -0.067 0.000 1.738 597 W CB 1.079 30.512 29.460 -0.045 0.000 1.091 597 W HN 0.418 nan 8.180 nan 0.000 0.574 598 G N 0.114 108.967 108.800 0.087 0.000 2.184 598 G HA2 0.168 4.132 3.960 0.007 0.000 0.206 598 G HA3 0.168 4.132 3.960 0.007 0.000 0.206 598 G C 0.490 175.425 174.900 0.060 0.000 0.995 598 G CA -0.403 44.695 45.100 -0.004 0.000 0.651 598 G HN 0.923 nan 8.290 nan 0.000 0.511 599 G N -1.965 106.891 108.800 0.093 0.000 2.662 599 G HA2 0.250 4.214 3.960 0.007 0.000 0.686 599 G HA3 0.250 4.214 3.960 0.007 0.000 0.686 599 G C 0.586 175.544 174.900 0.097 0.000 1.271 599 G CA 0.407 45.556 45.100 0.081 0.000 0.816 599 G HN 1.114 nan 8.290 nan 0.000 0.608 600 T N 0.001 114.593 114.554 0.063 0.000 2.708 600 T HA -0.180 4.174 4.350 0.007 0.000 0.266 600 T C 2.535 177.261 174.700 0.044 0.000 1.037 600 T CA 2.302 64.428 62.100 0.043 0.000 1.146 600 T CB -0.331 68.552 68.868 0.026 0.000 0.865 600 T HN 0.770 nan 8.240 nan 0.000 0.435 601 c N 0.871 119.501 118.600 0.051 0.000 2.430 601 c HA -0.030 4.544 4.570 0.007 0.000 0.288 601 c C 2.246 176.362 174.090 0.043 0.000 1.448 601 c CA 0.153 56.504 56.329 0.037 0.000 1.784 601 c CB -1.455 41.076 42.510 0.034 0.000 1.776 601 c HN 0.604 nan 8.230 nan 0.000 0.547 602 H N -0.830 118.248 119.070 0.014 0.000 2.551 602 H HA 0.182 4.742 4.556 0.007 0.000 0.271 602 H C 1.392 176.728 175.328 0.013 0.000 0.984 602 H CA 0.692 56.752 56.048 0.020 0.000 1.164 602 H CB 0.382 30.165 29.762 0.035 0.000 1.437 602 H HN 0.364 nan 8.280 nan 0.000 0.550 603 I N -0.595 120.010 120.570 0.058 0.000 3.883 603 I HA -0.027 4.147 4.170 0.007 0.000 0.305 603 I C 2.028 178.123 176.117 -0.037 0.000 1.247 603 I CA 0.501 61.806 61.300 0.008 0.000 1.350 603 I CB 0.333 38.325 38.000 -0.015 0.000 1.194 603 I HN 0.101 nan 8.210 nan 0.000 0.441 604 L N -1.081 120.123 121.223 -0.031 0.000 2.425 604 L HA 0.389 4.733 4.340 0.007 0.000 0.215 604 L C 1.996 178.840 176.870 -0.043 0.000 1.065 604 L CA 0.656 55.474 54.840 -0.036 0.000 0.842 604 L CB -0.687 41.358 42.059 -0.023 0.000 1.033 604 L HN 0.368 nan 8.230 nan 0.000 0.474 605 G N 1.982 110.751 108.800 -0.051 0.000 2.952 605 G HA2 -0.347 3.617 3.960 0.007 0.000 0.346 605 G HA3 -0.347 3.617 3.960 0.007 0.000 0.346 605 G C -1.104 173.774 174.900 -0.036 0.000 1.191 605 G CA 0.658 45.724 45.100 -0.057 0.000 0.961 605 G HN 0.339 nan 8.290 nan 0.000 0.588 606 P HA 0.196 nan 4.420 nan 0.000 0.269 606 P C -0.217 177.075 177.300 -0.013 0.000 1.376 606 P CA 1.550 64.637 63.100 -0.021 0.000 0.775 606 P CB 0.096 31.784 31.700 -0.021 0.000 1.345 607 D N -1.598 118.793 120.400 -0.015 0.000 2.116 607 D HA -0.053 4.591 4.640 0.007 0.000 0.347 607 D C 1.836 178.130 176.300 -0.011 0.000 1.045 607 D CA 0.259 54.253 54.000 -0.010 0.000 0.885 607 D CB -0.646 40.148 40.800 -0.010 0.000 1.654 607 D HN 0.228 nan 8.370 nan 0.000 0.533 608 c N 2.101 120.694 118.600 -0.013 0.000 2.398 608 c HA 0.037 4.611 4.570 0.007 0.000 0.279 608 c C 2.524 176.607 174.090 -0.011 0.000 1.250 608 c CA 1.196 57.519 56.329 -0.010 0.000 1.786 608 c CB -1.219 41.288 42.510 -0.006 0.000 2.018 608 c HN 0.229 nan 8.230 nan 0.000 0.494 609 A N 0.051 122.863 122.820 -0.013 0.000 2.238 609 A HA 0.424 4.748 4.320 0.007 0.000 0.208 609 A C 0.884 178.448 177.584 -0.033 0.000 1.177 609 A CA -0.011 52.014 52.037 -0.019 0.000 0.804 609 A CB -0.548 18.444 19.000 -0.014 0.000 0.823 609 A HN 0.733 nan 8.150 nan 0.000 0.482 610 I N 0.976 121.530 120.570 -0.028 0.000 2.517 610 I HA 0.135 4.309 4.170 0.007 0.000 0.285 610 I C 0.309 176.394 176.117 -0.053 0.000 1.106 610 I CA 0.303 61.581 61.300 -0.037 0.000 1.402 610 I CB 0.560 38.553 38.000 -0.010 0.000 1.399 610 I HN 0.337 nan 8.210 nan 0.000 0.535 611 E N 8.266 128.403 120.200 -0.104 0.000 2.314 611 E HA 0.488 4.842 4.350 0.007 0.000 0.272 611 E C -2.521 173.986 176.600 -0.154 0.000 0.884 611 E CA -2.066 54.271 56.400 -0.104 0.000 0.753 611 E CB 1.992 31.626 29.700 -0.110 0.000 1.213 611 E HN 0.271 nan 8.360 nan 0.000 0.432 612 P HA 0.133 nan 4.420 nan 0.000 0.267 612 P C -1.220 176.048 177.300 -0.053 0.000 1.205 612 P CA 0.089 63.200 63.100 0.018 0.000 0.765 612 P CB 0.351 32.108 31.700 0.095 0.000 0.828 613 H N -0.015 119.050 119.070 -0.008 0.000 2.671 613 H HA 0.169 4.733 4.556 0.013 0.000 0.372 613 H C 0.326 175.489 175.328 -0.274 0.000 1.227 613 H CA 0.274 56.165 56.048 -0.262 0.000 1.426 613 H CB 0.317 29.688 29.762 -0.653 0.000 1.480 613 H HN 0.340 nan 8.280 nan 0.000 0.611 614 D N 1.339 121.627 120.400 -0.186 0.000 2.396 614 D HA 0.016 4.660 4.640 0.007 0.000 0.225 614 D C -0.519 175.670 176.300 -0.186 0.000 1.121 614 D CA -0.465 53.481 54.000 -0.090 0.000 0.853 614 D CB 0.165 40.934 40.800 -0.051 0.000 1.043 614 D HN 0.527 nan 8.370 nan 0.000 0.500 615 W N 2.772 124.113 121.300 0.068 0.000 3.400 615 W HA 0.084 4.732 4.660 -0.020 0.000 0.347 615 W C 1.956 178.496 176.519 0.034 0.000 1.218 615 W CA -0.326 57.044 57.345 0.041 0.000 1.837 615 W CB 0.145 29.623 29.460 0.030 0.000 1.067 615 W HN 0.304 nan 8.180 nan 0.000 0.701 616 T N 0.529 115.189 114.554 0.178 0.000 2.635 616 T HA -0.313 4.041 4.350 0.007 0.000 0.267 616 T C 2.098 176.863 174.700 0.108 0.000 1.040 616 T CA 1.730 63.908 62.100 0.129 0.000 1.156 616 T CB -0.176 68.742 68.868 0.082 0.000 0.863 616 T HN 0.119 nan 8.240 nan 0.000 0.430 617 K N 1.298 121.746 120.400 0.080 0.000 2.063 617 K HA -0.145 4.179 4.320 0.007 0.000 0.208 617 K C 1.997 178.649 176.600 0.087 0.000 1.048 617 K CA 1.445 57.771 56.287 0.064 0.000 0.928 617 K CB -0.465 32.055 32.500 0.034 0.000 0.713 617 K HN 0.358 nan 8.250 nan 0.000 0.442 618 N N 0.954 119.734 118.700 0.134 0.000 2.120 618 N HA -0.147 4.597 4.740 0.007 0.000 0.188 618 N C 2.158 177.746 175.510 0.129 0.000 1.024 618 N CA 1.572 54.719 53.050 0.162 0.000 0.852 618 N CB -0.195 38.482 38.487 0.318 0.000 1.003 618 N HN 0.276 nan 8.380 nan 0.000 0.424 619 I N 0.920 121.578 120.570 0.145 0.000 2.286 619 I HA -0.172 4.002 4.170 0.007 0.000 0.245 619 I C 2.208 178.373 176.117 0.080 0.000 1.104 619 I CA 0.948 62.308 61.300 0.100 0.000 1.397 619 I CB -0.446 37.623 38.000 0.115 0.000 1.072 619 I HN 0.058 nan 8.210 nan 0.000 0.417 620 T N 0.211 114.814 114.554 0.083 0.000 2.746 620 T HA -0.177 4.177 4.350 0.007 0.000 0.267 620 T C 1.508 176.243 174.700 0.057 0.000 1.039 620 T CA 1.553 63.694 62.100 0.068 0.000 1.142 620 T CB -0.256 68.650 68.868 0.063 0.000 0.866 620 T HN 0.284 nan 8.240 nan 0.000 0.444 621 D N 0.569 121.001 120.400 0.053 0.000 2.144 621 D HA -0.036 4.608 4.640 0.007 0.000 0.200 621 D C 2.204 178.523 176.300 0.032 0.000 0.978 621 D CA 0.996 55.019 54.000 0.037 0.000 0.833 621 D CB -0.167 40.652 40.800 0.031 0.000 0.961 621 D HN 0.180 nan 8.370 nan 0.000 0.470 622 K N 0.598 121.021 120.400 0.038 0.000 2.097 622 K HA 0.037 4.361 4.320 0.007 0.000 0.205 622 K C 2.069 178.693 176.600 0.040 0.000 1.050 622 K CA 0.482 56.786 56.287 0.029 0.000 0.938 622 K CB -0.304 32.211 32.500 0.024 0.000 0.718 622 K HN 0.118 nan 8.250 nan 0.000 0.442 623 I N 0.769 121.371 120.570 0.053 0.000 2.315 623 I HA -0.259 3.915 4.170 0.007 0.000 0.248 623 I C 1.303 177.467 176.117 0.078 0.000 1.117 623 I CA 1.224 62.564 61.300 0.067 0.000 1.404 623 I CB -0.213 37.828 38.000 0.069 0.000 1.071 623 I HN 0.185 nan 8.210 nan 0.000 0.419 624 D N 0.446 120.888 120.400 0.069 0.000 2.178 624 D HA -0.173 4.471 4.640 0.007 0.000 0.202 624 D C 2.209 178.566 176.300 0.095 0.000 0.974 624 D CA 1.058 55.107 54.000 0.082 0.000 0.841 624 D CB -0.181 40.657 40.800 0.064 0.000 0.953 624 D HN 0.441 nan 8.370 nan 0.000 0.478 625 Q N 0.155 119.985 119.800 0.051 0.000 2.050 625 Q HA -0.079 4.265 4.340 0.007 0.000 0.202 625 Q C 2.510 178.543 176.000 0.056 0.000 0.980 625 Q CA 0.806 56.620 55.803 0.019 0.000 0.840 625 Q CB -0.005 28.720 28.738 -0.022 0.000 0.898 625 Q HN 0.332 nan 8.270 nan 0.000 0.424 626 I N 0.713 121.324 120.570 0.070 0.000 2.127 626 I HA -0.314 3.860 4.170 0.007 0.000 0.241 626 I C 2.269 178.506 176.117 0.200 0.000 1.075 626 I CA 1.257 62.621 61.300 0.107 0.000 1.334 626 I CB -0.395 37.690 38.000 0.141 0.000 1.040 626 I HN 0.233 nan 8.210 nan 0.000 0.405 627 I N 0.041 120.739 120.570 0.215 0.000 2.335 627 I HA -0.337 3.837 4.170 0.007 0.000 0.251 627 I C 2.523 178.777 176.117 0.229 0.000 1.129 627 I CA 1.301 62.756 61.300 0.259 0.000 1.402 627 I CB -0.699 37.399 38.000 0.164 0.000 1.069 627 I HN 0.400 nan 8.210 nan 0.000 0.424 628 H N 1.046 120.137 119.070 0.035 0.000 2.563 628 H HA -0.074 4.494 4.556 0.020 0.000 0.272 628 H C 0.757 175.988 175.328 -0.161 0.000 1.005 628 H CA 0.782 56.813 56.048 -0.029 0.000 1.171 628 H CB 0.001 29.745 29.762 -0.031 0.000 1.351 628 H HN 0.337 nan 8.280 nan 0.000 0.602 629 D N 0.119 120.335 120.400 -0.307 0.000 2.328 629 D HA 0.072 4.716 4.640 0.007 0.000 0.226 629 D C -0.292 175.363 176.300 -1.074 0.000 1.066 629 D CA 0.300 53.838 54.000 -0.771 0.000 0.861 629 D CB 0.081 40.215 40.800 -1.110 0.000 0.912 629 D HN 0.237 nan 8.370 nan 0.000 0.521 630 F N 0.000 119.934 119.950 -0.026 0.000 0.000 630 F HA 0.000 4.533 4.527 0.009 0.000 0.000 630 F CA 0.000 57.977 58.000 -0.038 0.000 0.000 630 F CB 0.000 38.992 39.000 -0.014 0.000 0.000 630 F HN 0.000 nan 8.300 nan 0.000 0.000