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_A 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 3.955 3.960 -0.008 0.000 0.000 557 G C 0.000 174.885 174.900 -0.025 0.000 0.000 557 G CA 0.000 45.085 45.100 -0.025 0.000 0.000 558 L N 0.760 121.957 121.223 -0.042 0.000 2.905 558 L HA 0.621 4.957 4.340 -0.008 0.000 0.260 558 L C -0.748 176.075 176.870 -0.079 0.000 0.933 558 L CA -0.693 54.124 54.840 -0.038 0.000 1.034 558 L CB 1.448 43.494 42.059 -0.022 0.000 1.550 558 L HN -0.100 nan 8.230 nan 0.000 0.480 559 R N 2.298 122.750 120.500 -0.080 0.000 2.515 559 R HA 0.281 4.616 4.340 -0.008 0.000 0.294 559 R C 0.771 177.062 176.300 -0.015 0.000 1.021 559 R CA -0.093 55.890 56.100 -0.196 0.000 1.081 559 R CB 0.261 30.340 30.300 -0.369 0.000 1.263 559 R HN 0.645 nan 8.270 nan 0.000 0.557 560 Q N 0.157 119.972 119.800 0.025 0.000 2.245 560 Q HA 0.114 4.449 4.340 -0.008 0.000 0.201 560 Q C 1.743 177.771 176.000 0.047 0.000 0.955 560 Q CA 0.929 56.772 55.803 0.067 0.000 0.870 560 Q CB 0.007 28.770 28.738 0.042 0.000 0.945 560 Q HN 0.277 nan 8.270 nan 0.000 0.461 561 L N -0.823 120.396 121.223 -0.007 0.000 2.093 561 L HA -0.086 4.249 4.340 -0.008 0.000 0.208 561 L C 2.191 179.049 176.870 -0.020 0.000 1.085 561 L CA 1.062 55.892 54.840 -0.018 0.000 0.755 561 L CB -0.607 41.425 42.059 -0.044 0.000 0.904 561 L HN 0.148 nan 8.230 nan 0.000 0.435 562 A N 0.075 122.842 122.820 -0.089 0.000 1.969 562 A HA -0.199 4.116 4.320 -0.008 0.000 0.218 562 A C 2.024 179.712 177.584 0.173 0.000 1.169 562 A CA 1.976 53.967 52.037 -0.075 0.000 0.635 562 A CB -0.568 18.091 19.000 -0.569 0.000 0.810 562 A HN 0.410 nan 8.150 nan 0.000 0.445 563 N N -0.476 118.366 118.700 0.238 0.000 2.250 563 N HA -0.043 4.692 4.740 -0.008 0.000 0.181 563 N C 1.645 177.222 175.510 0.113 0.000 1.017 563 N CA 1.317 54.496 53.050 0.215 0.000 0.866 563 N CB -0.133 38.476 38.487 0.203 0.000 0.985 563 N HN 0.610 nan 8.380 nan 0.000 0.429 564 E N -0.984 119.265 120.200 0.082 0.000 2.152 564 E HA -0.054 4.292 4.350 -0.008 0.000 0.192 564 E C 1.496 178.129 176.600 0.056 0.000 0.983 564 E CA 1.117 57.549 56.400 0.055 0.000 0.818 564 E CB 0.057 29.780 29.700 0.038 0.000 0.758 564 E HN 0.284 nan 8.360 nan 0.000 0.467 565 T N 0.021 114.608 114.554 0.055 0.000 2.777 565 T HA -0.122 4.223 4.350 -0.008 0.000 0.266 565 T C 1.989 176.730 174.700 0.069 0.000 1.040 565 T CA 1.522 63.654 62.100 0.054 0.000 1.141 565 T CB -0.365 68.524 68.868 0.034 0.000 0.868 565 T HN 0.146 nan 8.240 nan 0.000 0.444 566 T N 2.203 116.803 114.554 0.077 0.000 2.788 566 T HA -0.117 4.228 4.350 -0.008 0.000 0.268 566 T C 2.156 176.895 174.700 0.065 0.000 1.044 566 T CA 1.184 63.327 62.100 0.072 0.000 1.139 566 T CB -0.255 68.662 68.868 0.081 0.000 0.867 566 T HN 0.471 nan 8.240 nan 0.000 0.454 567 Q N 0.253 120.090 119.800 0.062 0.000 2.119 567 Q HA 0.031 4.367 4.340 -0.008 0.000 0.201 567 Q C 2.659 178.689 176.000 0.049 0.000 0.972 567 Q CA 1.307 57.138 55.803 0.046 0.000 0.847 567 Q CB -0.216 28.544 28.738 0.037 0.000 0.903 567 Q HN 0.538 nan 8.270 nan 0.000 0.433 568 A N 0.723 123.587 122.820 0.073 0.000 1.929 568 A HA -0.111 4.204 4.320 -0.008 0.000 0.216 568 A C 2.036 179.744 177.584 0.206 0.000 1.176 568 A CA 0.850 52.950 52.037 0.104 0.000 0.628 568 A CB -0.547 18.541 19.000 0.146 0.000 0.816 568 A HN 0.267 nan 8.150 nan 0.000 0.444 569 L N -0.789 120.545 121.223 0.185 0.000 2.083 569 L HA -0.264 4.071 4.340 -0.008 0.000 0.209 569 L C 2.826 179.794 176.870 0.162 0.000 1.083 569 L CA 1.583 56.538 54.840 0.192 0.000 0.752 569 L CB -0.612 41.506 42.059 0.099 0.000 0.899 569 L HN 0.477 nan 8.230 nan 0.000 0.433 570 Q N -0.224 119.635 119.800 0.099 0.000 2.167 570 Q HA -0.156 4.179 4.340 -0.008 0.000 0.202 570 Q C 2.387 178.418 176.000 0.053 0.000 0.970 570 Q CA 1.129 56.973 55.803 0.068 0.000 0.855 570 Q CB -0.078 28.685 28.738 0.040 0.000 0.911 570 Q HN 0.518 nan 8.270 nan 0.000 0.438 571 L N -0.729 120.506 121.223 0.020 0.000 2.056 571 L HA -0.167 4.168 4.340 -0.008 0.000 0.207 571 L C 2.030 178.856 176.870 -0.073 0.000 1.078 571 L CA 1.039 55.835 54.840 -0.072 0.000 0.749 571 L CB -0.299 41.653 42.059 -0.177 0.000 0.901 571 L HN 0.193 nan 8.230 nan 0.000 0.433 572 F N -0.544 119.408 119.950 0.003 0.000 2.234 572 F HA -0.223 4.300 4.527 -0.006 0.000 0.299 572 F C 2.214 178.020 175.800 0.011 0.000 1.087 572 F CA 1.097 59.099 58.000 0.003 0.000 1.340 572 F CB -0.410 38.588 39.000 -0.004 0.000 1.031 572 F HN -0.007 nan 8.300 nan 0.000 0.500 573 L N 0.021 121.363 121.223 0.199 0.000 2.046 573 L HA -0.141 4.194 4.340 -0.008 0.000 0.208 573 L C 2.469 179.397 176.870 0.098 0.000 1.077 573 L CA 1.724 56.644 54.840 0.134 0.000 0.747 573 L CB -0.559 41.564 42.059 0.106 0.000 0.896 573 L HN -0.123 nan 8.230 nan 0.000 0.432 574 R N -0.108 120.431 120.500 0.064 0.000 2.075 574 R HA 0.009 4.344 4.340 -0.008 0.000 0.232 574 R C 2.215 178.536 176.300 0.035 0.000 1.126 574 R CA 1.316 57.438 56.100 0.038 0.000 0.963 574 R CB -1.172 29.133 30.300 0.009 0.000 0.858 574 R HN 0.537 nan 8.270 nan 0.000 0.435 575 A N 0.497 123.334 122.820 0.029 0.000 1.877 575 A HA -0.174 4.141 4.320 -0.008 0.000 0.216 575 A C 2.224 179.849 177.584 0.069 0.000 1.186 575 A CA 2.387 54.439 52.037 0.025 0.000 0.620 575 A CB -0.870 18.130 19.000 0.001 0.000 0.822 575 A HN 0.520 nan 8.150 nan 0.000 0.443 576 T N -4.040 110.581 114.554 0.112 0.000 2.985 576 T HA -0.066 4.279 4.350 -0.008 0.000 0.266 576 T C 1.749 176.512 174.700 0.106 0.000 1.076 576 T CA 1.792 63.961 62.100 0.115 0.000 1.135 576 T CB -0.716 68.227 68.868 0.126 0.000 0.890 576 T HN 0.280 nan 8.240 nan 0.000 0.480 577 T N 2.175 116.788 114.554 0.097 0.000 2.821 577 T HA -0.041 4.304 4.350 -0.008 0.000 0.267 577 T C 1.866 176.614 174.700 0.081 0.000 1.046 577 T CA 1.503 63.658 62.100 0.091 0.000 1.139 577 T CB -0.276 68.638 68.868 0.077 0.000 0.871 577 T HN 0.610 nan 8.240 nan 0.000 0.454 578 E N 0.705 120.943 120.200 0.063 0.000 2.106 578 E HA -0.017 4.328 4.350 -0.008 0.000 0.192 578 E C 2.187 178.839 176.600 0.088 0.000 0.984 578 E CA 0.754 57.185 56.400 0.052 0.000 0.806 578 E CB -0.223 29.479 29.700 0.003 0.000 0.750 578 E HN 0.403 nan 8.360 nan 0.000 0.458 579 L N 0.552 121.829 121.223 0.090 0.000 2.056 579 L HA -0.158 4.177 4.340 -0.008 0.000 0.207 579 L C 2.749 179.717 176.870 0.165 0.000 1.078 579 L CA 1.082 56.002 54.840 0.134 0.000 0.749 579 L CB -0.338 41.786 42.059 0.108 0.000 0.901 579 L HN 0.075 nan 8.230 nan 0.000 0.433 580 R N -0.231 120.346 120.500 0.129 0.000 2.073 580 R HA -0.164 4.172 4.340 -0.008 0.000 0.234 580 R C 2.217 178.583 176.300 0.110 0.000 1.134 580 R CA 2.097 58.265 56.100 0.114 0.000 0.952 580 R CB -0.311 30.055 30.300 0.111 0.000 0.850 580 R HN 0.219 nan 8.270 nan 0.000 0.433 581 T N 0.701 115.326 114.554 0.119 0.000 2.708 581 T HA -0.169 4.176 4.350 -0.008 0.000 0.266 581 T C 1.338 176.126 174.700 0.147 0.000 1.037 581 T CA 1.547 63.714 62.100 0.112 0.000 1.146 581 T CB -0.403 68.527 68.868 0.104 0.000 0.865 581 T HN 0.248 nan 8.240 nan 0.000 0.435 582 F N 1.586 121.547 119.950 0.020 0.000 2.102 582 F HA -0.089 4.433 4.527 -0.009 0.000 0.298 582 F C 2.761 178.571 175.800 0.017 0.000 1.105 582 F CA 1.359 59.368 58.000 0.016 0.000 1.239 582 F CB -0.728 38.282 39.000 0.017 0.000 0.991 582 F HN 0.068 nan 8.300 nan 0.000 0.474 583 S N 0.224 115.973 115.700 0.081 0.000 2.368 583 S HA -0.151 4.314 4.470 -0.008 0.000 0.225 583 S C 2.212 176.776 174.600 -0.059 0.000 1.030 583 S CA 1.539 59.724 58.200 -0.025 0.000 0.999 583 S CB -0.533 62.700 63.200 0.055 0.000 0.844 583 S HN 0.422 nan 8.310 nan 0.000 0.459 584 I N 1.067 121.627 120.570 -0.015 0.000 2.286 584 I HA -0.175 3.990 4.170 -0.008 0.000 0.248 584 I C 2.086 178.175 176.117 -0.046 0.000 1.115 584 I CA 0.995 62.283 61.300 -0.020 0.000 1.392 584 I CB -0.305 37.697 38.000 0.004 0.000 1.065 584 I HN 0.304 nan 8.210 nan 0.000 0.418 585 L N 0.415 121.597 121.223 -0.068 0.000 2.083 585 L HA -0.222 4.113 4.340 -0.008 0.000 0.209 585 L C 2.275 179.058 176.870 -0.144 0.000 1.083 585 L CA 1.170 55.954 54.840 -0.093 0.000 0.752 585 L CB -0.712 41.292 42.059 -0.091 0.000 0.899 585 L HN 0.308 nan 8.230 nan 0.000 0.433 586 N N 0.093 118.653 118.700 -0.235 0.000 2.120 586 N HA -0.217 4.518 4.740 -0.008 0.000 0.188 586 N C 1.940 177.390 175.510 -0.101 0.000 1.024 586 N CA 1.101 54.021 53.050 -0.216 0.000 0.852 586 N CB -0.315 38.008 38.487 -0.274 0.000 1.003 586 N HN 0.173 nan 8.380 nan 0.000 0.424 587 R N 1.759 122.215 120.500 -0.073 0.000 2.115 587 R HA 0.006 4.342 4.340 -0.008 0.000 0.230 587 R C 1.847 178.145 176.300 -0.004 0.000 1.111 587 R CA 1.176 57.257 56.100 -0.031 0.000 0.976 587 R CB -0.303 29.983 30.300 -0.023 0.000 0.870 587 R HN -0.036 nan 8.270 nan 0.000 0.445 588 K N 0.496 120.890 120.400 -0.011 0.000 2.032 588 K HA -0.037 4.278 4.320 -0.008 0.000 0.209 588 K C 1.724 178.356 176.600 0.053 0.000 1.048 588 K CA 1.783 58.080 56.287 0.016 0.000 0.927 588 K CB -0.497 32.000 32.500 -0.006 0.000 0.712 588 K HN 0.243 nan 8.250 nan 0.000 0.441 589 A N 1.200 124.034 122.820 0.023 0.000 1.902 589 A HA -0.098 4.217 4.320 -0.008 0.000 0.217 589 A C 2.403 180.067 177.584 0.133 0.000 1.181 589 A CA 1.445 53.521 52.037 0.065 0.000 0.623 589 A CB -0.508 18.493 19.000 0.001 0.000 0.818 589 A HN 0.339 nan 8.150 nan 0.000 0.443 590 I N -0.126 120.483 120.570 0.064 0.000 2.226 590 I HA -0.231 3.934 4.170 -0.008 0.000 0.245 590 I C 1.762 177.927 176.117 0.079 0.000 1.100 590 I CA 1.391 62.724 61.300 0.056 0.000 1.374 590 I CB -0.424 37.580 38.000 0.007 0.000 1.057 590 I HN 0.247 nan 8.210 nan 0.000 0.413 591 D N 0.540 120.991 120.400 0.085 0.000 2.144 591 D HA -0.218 4.417 4.640 -0.008 0.000 0.199 591 D C 1.891 178.262 176.300 0.118 0.000 0.984 591 D CA 1.258 55.310 54.000 0.086 0.000 0.834 591 D CB -0.282 40.565 40.800 0.078 0.000 0.955 591 D HN 0.288 nan 8.370 nan 0.000 0.465 592 F N 1.138 121.107 119.950 0.032 0.000 2.146 592 F HA -0.076 4.446 4.527 -0.008 0.000 0.298 592 F C 2.041 177.884 175.800 0.072 0.000 1.096 592 F CA 1.035 59.059 58.000 0.040 0.000 1.275 592 F CB -0.281 38.734 39.000 0.025 0.000 1.008 592 F HN -0.133 nan 8.300 nan 0.000 0.480 593 L N -0.122 121.126 121.223 0.043 0.000 2.217 593 L HA -0.142 4.193 4.340 -0.008 0.000 0.211 593 L C 2.068 179.006 176.870 0.114 0.000 1.107 593 L CA 0.726 55.573 54.840 0.012 0.000 0.783 593 L CB -0.487 41.653 42.059 0.135 0.000 0.919 593 L HN 0.213 nan 8.230 nan 0.000 0.442 594 L N -1.000 120.286 121.223 0.105 0.000 2.558 594 L HA -0.037 4.298 4.340 -0.008 0.000 0.225 594 L C 2.349 179.334 176.870 0.191 0.000 1.128 594 L CA 0.195 55.160 54.840 0.209 0.000 0.868 594 L CB -0.202 41.912 42.059 0.093 0.000 1.006 594 L HN 0.326 nan 8.230 nan 0.000 0.454 595 Q N 1.161 120.977 119.800 0.027 0.000 2.112 595 Q HA -0.238 4.097 4.340 -0.008 0.000 0.206 595 Q C 2.214 178.183 176.000 -0.051 0.000 0.987 595 Q CA 1.956 57.738 55.803 -0.035 0.000 0.858 595 Q CB 0.060 28.717 28.738 -0.136 0.000 0.905 595 Q HN 0.535 nan 8.270 nan 0.000 0.420 596 R N -1.567 118.859 120.500 -0.124 0.000 2.307 596 R HA -0.075 4.260 4.340 -0.008 0.000 0.199 596 R C 0.330 176.439 176.300 -0.317 0.000 1.000 596 R CA 0.755 56.688 56.100 -0.278 0.000 1.023 596 R CB -0.132 29.901 30.300 -0.444 0.000 0.908 596 R HN 0.250 nan 8.270 nan 0.000 0.473 597 W N 0.212 121.489 121.300 -0.039 0.000 3.102 597 W HA 0.460 5.115 4.660 -0.007 0.000 0.401 597 W C 0.867 177.426 176.519 0.067 0.000 1.070 597 W CA 0.203 57.556 57.345 0.013 0.000 1.921 597 W CB 0.986 30.460 29.460 0.023 0.000 1.118 597 W HN 0.352 nan 8.180 nan 0.000 0.647 598 G N -0.374 108.518 108.800 0.154 0.000 2.231 598 G HA2 0.167 4.122 3.960 -0.008 0.000 0.206 598 G HA3 0.167 4.122 3.960 -0.008 0.000 0.206 598 G C 0.582 175.535 174.900 0.088 0.000 0.996 598 G CA -0.357 44.763 45.100 0.033 0.000 0.645 598 G HN 0.989 nan 8.290 nan 0.000 0.498 599 G N -1.888 106.997 108.800 0.140 0.000 2.629 599 G HA2 0.279 4.234 3.960 -0.008 0.000 0.686 599 G HA3 0.279 4.234 3.960 -0.008 0.000 0.686 599 G C 0.583 175.556 174.900 0.122 0.000 1.232 599 G CA 0.445 45.608 45.100 0.105 0.000 0.803 599 G HN 1.159 nan 8.290 nan 0.000 0.638 600 T N 0.130 114.730 114.554 0.077 0.000 2.720 600 T HA -0.225 4.120 4.350 -0.008 0.000 0.268 600 T C 2.562 177.292 174.700 0.051 0.000 1.037 600 T CA 2.441 64.572 62.100 0.051 0.000 1.144 600 T CB -0.382 68.505 68.868 0.032 0.000 0.864 600 T HN 0.793 nan 8.240 nan 0.000 0.444 601 c N 0.657 119.295 118.600 0.063 0.000 2.432 601 c HA -0.033 4.532 4.570 -0.008 0.000 0.280 601 c C 2.551 176.698 174.090 0.094 0.000 1.353 601 c CA 0.366 56.732 56.329 0.060 0.000 1.766 601 c CB -1.310 41.233 42.510 0.055 0.000 1.924 601 c HN 0.646 nan 8.230 nan 0.000 0.509 602 H N 1.057 120.138 119.070 0.018 0.000 2.389 602 H HA -0.026 4.525 4.556 -0.008 0.000 0.299 602 H C 1.922 177.259 175.328 0.015 0.000 1.081 602 H CA 1.546 57.608 56.048 0.022 0.000 1.345 602 H CB -0.087 29.698 29.762 0.038 0.000 1.393 602 H HN 0.253 nan 8.280 nan 0.000 0.520 603 I N -0.247 120.295 120.570 -0.046 0.000 2.400 603 I HA -0.110 4.055 4.170 -0.008 0.000 0.248 603 I C 2.028 178.088 176.117 -0.095 0.000 1.109 603 I CA 0.815 62.041 61.300 -0.123 0.000 1.425 603 I CB -0.771 37.183 38.000 -0.077 0.000 1.094 603 I HN 0.299 nan 8.210 nan 0.000 0.425 604 L N -0.265 120.930 121.223 -0.048 0.000 2.554 604 L HA 0.324 4.660 4.340 -0.008 0.000 0.225 604 L C 1.220 178.074 176.870 -0.027 0.000 1.104 604 L CA 0.362 55.179 54.840 -0.037 0.000 0.866 604 L CB -0.282 41.764 42.059 -0.022 0.000 1.047 604 L HN 0.408 nan 8.230 nan 0.000 0.468 605 G N 0.675 109.464 108.800 -0.018 0.000 2.693 605 G HA2 -0.234 3.722 3.960 -0.008 0.000 0.226 605 G HA3 -0.234 3.722 3.960 -0.008 0.000 0.226 605 G C -2.126 172.778 174.900 0.007 0.000 1.354 605 G CA -0.333 44.765 45.100 -0.004 0.000 0.873 605 G HN 0.034 nan 8.290 nan 0.000 0.562 606 P HA 0.011 nan 4.420 nan 0.000 0.222 606 P C 1.127 178.433 177.300 0.009 0.000 1.142 606 P CA 1.574 64.682 63.100 0.012 0.000 0.788 606 P CB -0.032 31.676 31.700 0.013 0.000 0.767 607 D N -1.064 119.339 120.400 0.004 0.000 2.263 607 D HA -0.144 4.492 4.640 -0.008 0.000 0.208 607 D C 1.784 178.085 176.300 0.001 0.000 0.971 607 D CA 0.931 54.932 54.000 0.003 0.000 0.867 607 D CB -0.914 39.884 40.800 -0.003 0.000 0.929 607 D HN 0.307 nan 8.370 nan 0.000 0.492 608 c N 0.343 118.944 118.600 0.003 0.000 2.409 608 c HA 0.152 4.717 4.570 -0.008 0.000 0.284 608 c C 2.329 176.421 174.090 0.002 0.000 1.354 608 c CA 0.341 56.672 56.329 0.004 0.000 1.787 608 c CB -1.157 41.361 42.510 0.012 0.000 1.900 608 c HN 0.192 nan 8.230 nan 0.000 0.520 609 A N -0.043 122.779 122.820 0.004 0.000 2.302 609 A HA 0.552 4.868 4.320 -0.008 0.000 0.219 609 A C 0.573 178.152 177.584 -0.008 0.000 1.243 609 A CA 0.002 52.040 52.037 0.002 0.000 0.856 609 A CB -0.502 18.504 19.000 0.009 0.000 0.893 609 A HN 0.719 nan 8.150 nan 0.000 0.491 610 I N -0.335 120.226 120.570 -0.015 0.000 2.460 610 I HA 0.432 4.598 4.170 -0.008 0.000 0.298 610 I C -0.033 176.046 176.117 -0.063 0.000 0.989 610 I CA -0.424 60.855 61.300 -0.035 0.000 1.173 610 I CB 1.846 39.838 38.000 -0.013 0.000 1.338 610 I HN 0.296 nan 8.210 nan 0.000 0.456 611 E N 6.535 126.656 120.200 -0.131 0.000 2.356 611 E HA 0.512 4.858 4.350 -0.008 0.000 0.275 611 E C -2.641 173.822 176.600 -0.228 0.000 0.904 611 E CA -1.978 54.340 56.400 -0.136 0.000 0.757 611 E CB 2.202 31.831 29.700 -0.120 0.000 1.232 611 E HN 0.241 nan 8.360 nan 0.000 0.442 612 P HA 0.163 nan 4.420 nan 0.000 0.271 612 P C -1.241 176.001 177.300 -0.097 0.000 1.216 612 P CA 0.054 63.127 63.100 -0.044 0.000 0.771 612 P CB 0.382 32.121 31.700 0.065 0.000 0.864 613 H N -0.164 118.965 119.070 0.098 0.000 2.603 613 H HA 0.201 4.752 4.556 -0.009 0.000 0.370 613 H C 0.255 175.538 175.328 -0.075 0.000 1.225 613 H CA 0.073 56.065 56.048 -0.093 0.000 1.410 613 H CB 0.407 29.952 29.762 -0.362 0.000 1.495 613 H HN 0.346 nan 8.280 nan 0.000 0.602 614 D N 1.373 121.753 120.400 -0.035 0.000 2.380 614 D HA 0.010 4.645 4.640 -0.008 0.000 0.230 614 D C -0.539 175.717 176.300 -0.074 0.000 1.154 614 D CA -0.471 53.538 54.000 0.014 0.000 0.859 614 D CB 0.136 40.940 40.800 0.005 0.000 1.045 614 D HN 0.504 nan 8.370 nan 0.000 0.495 615 W N 2.782 124.122 121.300 0.066 0.000 3.388 615 W HA 0.084 4.743 4.660 -0.002 0.000 0.324 615 W C 1.973 178.512 176.519 0.033 0.000 1.250 615 W CA -0.267 57.105 57.345 0.044 0.000 1.809 615 W CB -0.066 29.418 29.460 0.039 0.000 1.083 615 W HN 0.307 nan 8.180 nan 0.000 0.685 616 T N 0.358 115.018 114.554 0.176 0.000 2.597 616 T HA -0.333 4.013 4.350 -0.008 0.000 0.267 616 T C 1.910 176.668 174.700 0.097 0.000 1.053 616 T CA 1.925 64.099 62.100 0.122 0.000 1.165 616 T CB -0.173 68.742 68.868 0.078 0.000 0.863 616 T HN 0.204 nan 8.240 nan 0.000 0.427 617 K N 0.796 121.233 120.400 0.062 0.000 2.063 617 K HA -0.167 4.148 4.320 -0.008 0.000 0.208 617 K C 2.094 178.734 176.600 0.068 0.000 1.048 617 K CA 1.800 58.114 56.287 0.045 0.000 0.928 617 K CB -0.192 32.316 32.500 0.012 0.000 0.713 617 K HN 0.281 nan 8.250 nan 0.000 0.442 618 N N 0.675 119.437 118.700 0.104 0.000 2.104 618 N HA -0.142 4.594 4.740 -0.008 0.000 0.190 618 N C 1.748 177.347 175.510 0.148 0.000 1.024 618 N CA 1.578 54.721 53.050 0.155 0.000 0.853 618 N CB -0.109 38.569 38.487 0.318 0.000 1.008 618 N HN 0.209 nan 8.380 nan 0.000 0.424 619 I N -0.105 120.562 120.570 0.162 0.000 2.333 619 I HA -0.165 4.001 4.170 -0.008 0.000 0.246 619 I C 1.757 177.916 176.117 0.069 0.000 1.106 619 I CA 0.967 62.333 61.300 0.110 0.000 1.411 619 I CB -0.299 37.773 38.000 0.121 0.000 1.082 619 I HN 0.136 nan 8.210 nan 0.000 0.420 620 T N 0.048 114.641 114.554 0.065 0.000 2.788 620 T HA -0.162 4.183 4.350 -0.008 0.000 0.268 620 T C 1.451 176.161 174.700 0.018 0.000 1.044 620 T CA 1.420 63.542 62.100 0.038 0.000 1.139 620 T CB -0.269 68.621 68.868 0.037 0.000 0.867 620 T HN 0.271 nan 8.240 nan 0.000 0.454 621 D N 0.791 121.208 120.400 0.029 0.000 2.144 621 D HA -0.052 4.583 4.640 -0.008 0.000 0.199 621 D C 2.173 178.475 176.300 0.004 0.000 0.984 621 D CA 0.994 55.005 54.000 0.017 0.000 0.834 621 D CB -0.176 40.645 40.800 0.034 0.000 0.955 621 D HN 0.212 nan 8.370 nan 0.000 0.465 622 K N 0.779 121.191 120.400 0.020 0.000 2.103 622 K HA 0.029 4.344 4.320 -0.008 0.000 0.204 622 K C 1.998 178.594 176.600 -0.007 0.000 1.052 622 K CA 0.620 56.914 56.287 0.013 0.000 0.945 622 K CB -0.440 32.075 32.500 0.024 0.000 0.722 622 K HN 0.117 nan 8.250 nan 0.000 0.443 623 I N 0.970 121.536 120.570 -0.006 0.000 2.179 623 I HA -0.288 3.877 4.170 -0.008 0.000 0.242 623 I C 1.457 177.531 176.117 -0.072 0.000 1.088 623 I CA 1.495 62.787 61.300 -0.013 0.000 1.357 623 I CB -0.327 37.675 38.000 0.004 0.000 1.051 623 I HN 0.213 nan 8.210 nan 0.000 0.409 624 D N 0.298 120.619 120.400 -0.133 0.000 2.097 624 D HA -0.259 4.376 4.640 -0.008 0.000 0.195 624 D C 2.029 178.025 176.300 -0.507 0.000 0.989 624 D CA 1.184 54.977 54.000 -0.345 0.000 0.827 624 D CB -0.447 40.179 40.800 -0.290 0.000 0.966 624 D HN 0.417 nan 8.370 nan 0.000 0.456 625 Q N 0.353 120.017 119.800 -0.226 0.000 2.197 625 Q HA -0.164 4.172 4.340 -0.008 0.000 0.207 625 Q C 2.167 178.160 176.000 -0.013 0.000 0.984 625 Q CA 1.082 56.834 55.803 -0.085 0.000 0.869 625 Q CB -0.157 28.581 28.738 -0.000 0.000 0.906 625 Q HN 0.320 nan 8.270 nan 0.000 0.426 626 I N 0.284 120.849 120.570 -0.008 0.000 2.202 626 I HA -0.278 3.888 4.170 -0.008 0.000 0.242 626 I C 2.192 178.448 176.117 0.232 0.000 1.091 626 I CA 1.022 62.374 61.300 0.086 0.000 1.368 626 I CB -0.227 37.816 38.000 0.072 0.000 1.058 626 I HN 0.273 nan 8.210 nan 0.000 0.410 627 I N 0.030 120.670 120.570 0.118 0.000 2.361 627 I HA -0.302 3.863 4.170 -0.008 0.000 0.251 627 I C 2.292 178.493 176.117 0.139 0.000 1.133 627 I CA 1.597 62.950 61.300 0.088 0.000 1.413 627 I CB -0.600 37.310 38.000 -0.150 0.000 1.073 627 I HN 0.331 nan 8.210 nan 0.000 0.424 628 H N -0.446 118.668 119.070 0.073 0.000 2.448 628 H HA -0.021 4.531 4.556 -0.007 0.000 0.292 628 H C 0.952 176.355 175.328 0.125 0.000 1.035 628 H CA 0.327 56.408 56.048 0.055 0.000 1.349 628 H CB 0.230 30.010 29.762 0.029 0.000 1.425 628 H HN 0.222 nan 8.280 nan 0.000 0.539 629 D N 0.873 121.432 120.400 0.266 0.000 2.332 629 D HA -0.037 4.598 4.640 -0.008 0.000 0.244 629 D C 0.227 176.658 176.300 0.219 0.000 1.136 629 D CA 0.130 54.243 54.000 0.188 0.000 0.884 629 D CB -0.188 40.684 40.800 0.119 0.000 0.906 629 D HN 0.078 nan 8.370 nan 0.000 0.520 630 F N 0.000 119.986 119.950 0.060 0.000 0.000 630 F HA 0.000 4.523 4.527 -0.007 0.000 0.000 630 F CA 0.000 58.025 58.000 0.042 0.000 0.000 630 F CB 0.000 39.030 39.000 0.051 0.000 0.000 630 F HN 0.000 nan 8.300 nan 0.000 0.000