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 2dx0_1_B DATA FIRST_RESID 542 DATA SEQUENCE SAEKLLQEYC AETGAKDGTF LVRESETFXX DYTLSFWRSG RVQHcRIRST DATA SEQUENCE MENGVMKYYL TDNLTFNSIY ALIQHYREAH LRcAEFELRL TDPVPNP 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 542 S HA 0.000 nan 4.470 nan 0.000 0.327 542 S C 0.000 174.617 174.600 0.028 0.000 1.055 542 S CA 0.000 58.213 58.200 0.021 0.000 1.107 542 S CB 0.000 63.214 63.200 0.023 0.000 0.593 543 A N 1.344 124.182 122.820 0.030 0.000 2.032 543 A HA -0.070 4.250 4.320 0.000 0.000 0.221 543 A C 1.645 179.262 177.584 0.055 0.000 1.165 543 A CA 2.499 54.557 52.037 0.035 0.000 0.645 543 A CB -0.946 18.079 19.000 0.041 0.000 0.807 543 A HN 0.838 nan 8.150 nan 0.000 0.453 544 E N 0.041 120.281 120.200 0.067 0.000 2.153 544 E HA -0.135 4.215 4.350 0.000 0.000 0.194 544 E C 1.959 178.612 176.600 0.088 0.000 0.988 544 E CA 1.565 58.019 56.400 0.091 0.000 0.811 544 E CB -0.086 29.669 29.700 0.092 0.000 0.746 544 E HN 0.682 nan 8.360 nan 0.000 0.466 545 K N -0.257 120.181 120.400 0.063 0.000 2.137 545 K HA 0.013 4.333 4.320 0.000 0.000 0.202 545 K C 2.219 178.845 176.600 0.044 0.000 1.052 545 K CA 0.608 56.928 56.287 0.055 0.000 0.961 545 K CB -0.125 32.398 32.500 0.038 0.000 0.741 545 K HN 0.159 nan 8.250 nan 0.000 0.452 546 L N 1.476 122.720 121.223 0.034 0.000 2.012 546 L HA -0.219 4.121 4.340 0.000 0.000 0.210 546 L C 2.177 179.061 176.870 0.022 0.000 1.073 546 L CA 1.318 56.170 54.840 0.021 0.000 0.748 546 L CB -0.168 41.892 42.059 0.001 0.000 0.891 546 L HN 0.213 nan 8.230 nan 0.000 0.431 547 L N -0.655 120.585 121.223 0.029 0.000 2.046 547 L HA -0.277 4.063 4.340 0.000 0.000 0.208 547 L C 2.656 179.518 176.870 -0.012 0.000 1.077 547 L CA 1.367 56.226 54.840 0.032 0.000 0.747 547 L CB -0.395 41.740 42.059 0.127 0.000 0.896 547 L HN 0.403 nan 8.230 nan 0.000 0.432 548 Q N 0.546 120.380 119.800 0.057 0.000 1.998 548 Q HA -0.260 4.080 4.340 0.000 0.000 0.209 548 Q C 1.819 177.756 176.000 -0.104 0.000 1.002 548 Q CA 2.181 58.006 55.803 0.037 0.000 0.858 548 Q CB -0.136 28.667 28.738 0.107 0.000 0.932 548 Q HN 0.450 nan 8.270 nan 0.000 0.416 549 E N -0.968 119.211 120.200 -0.035 0.000 2.002 549 E HA -0.279 4.071 4.350 0.000 0.000 0.213 549 E C 1.843 178.389 176.600 -0.089 0.000 1.024 549 E CA 1.436 57.809 56.400 -0.046 0.000 0.876 549 E CB -0.712 28.987 29.700 -0.001 0.000 0.799 549 E HN 0.443 nan 8.360 nan 0.000 0.497 550 Y N 1.328 121.526 120.300 -0.170 0.000 2.073 550 Y HA -0.406 4.145 4.550 0.000 0.000 0.270 550 Y C 2.436 178.157 175.900 -0.298 0.000 1.226 550 Y CA 1.848 59.834 58.100 -0.191 0.000 1.117 550 Y CB -0.672 37.694 38.460 -0.158 0.000 0.939 550 Y HN 0.188 nan 8.280 nan 0.000 0.504 551 C N -0.335 118.822 119.300 -0.237 0.000 2.453 551 C HA -0.072 4.388 4.460 0.000 0.000 0.277 551 C C 3.062 177.648 174.990 -0.674 0.000 1.262 551 C CA 1.099 59.703 59.018 -0.690 0.000 1.718 551 C CB -1.818 24.916 27.740 -1.676 0.000 2.031 551 C HN 0.748 nan 8.230 nan 0.000 0.480 552 A N 0.766 123.248 122.820 -0.564 0.000 1.898 552 A HA -0.153 4.167 4.320 0.000 0.000 0.216 552 A C 1.628 179.097 177.584 -0.191 0.000 1.181 552 A CA 1.279 53.155 52.037 -0.268 0.000 0.620 552 A CB -0.510 18.412 19.000 -0.130 0.000 0.819 552 A HN 0.769 nan 8.150 nan 0.000 0.442 553 E N -0.535 119.536 120.200 -0.215 0.000 2.311 553 E HA 0.182 4.532 4.350 0.000 0.000 0.198 553 E C -0.051 176.391 176.600 -0.263 0.000 1.115 553 E CA 0.349 56.636 56.400 -0.189 0.000 1.140 553 E CB 0.037 29.642 29.700 -0.158 0.000 1.204 553 E HN 0.444 nan 8.360 nan 0.000 0.446 554 T N -1.296 113.085 114.554 -0.289 0.000 3.207 554 T HA 0.146 4.496 4.350 0.000 0.000 0.277 554 T C 1.147 175.727 174.700 -0.201 0.000 0.865 554 T CA -0.002 61.906 62.100 -0.320 0.000 0.857 554 T CB 1.040 69.555 68.868 -0.589 0.000 1.240 554 T HN 0.336 nan 8.240 nan 0.000 0.618 555 G N 2.473 111.175 108.800 -0.164 0.000 2.179 555 G HA2 -0.100 3.861 3.960 0.000 0.000 0.257 555 G HA3 -0.100 3.861 3.960 0.000 0.000 0.257 555 G C 0.322 175.194 174.900 -0.047 0.000 1.010 555 G CA 0.182 45.240 45.100 -0.070 0.000 0.736 555 G HN 1.093 nan 8.290 nan 0.000 0.513 556 A N 0.187 122.929 122.820 -0.129 0.000 2.566 556 A HA 0.460 4.780 4.320 0.000 0.000 0.245 556 A C 1.065 178.707 177.584 0.096 0.000 1.056 556 A CA 1.141 53.151 52.037 -0.045 0.000 0.757 556 A CB 0.150 19.104 19.000 -0.077 0.000 0.979 556 A HN 1.223 nan 8.150 nan 0.000 0.508 557 K N 2.871 123.370 120.400 0.164 0.000 2.180 557 K HA 0.215 4.535 4.320 0.000 0.000 0.251 557 K C -0.863 175.962 176.600 0.375 0.000 1.014 557 K CA -0.688 55.742 56.287 0.238 0.000 0.913 557 K CB 0.446 33.040 32.500 0.156 0.000 1.008 557 K HN 0.583 nan 8.250 nan 0.000 0.490 558 D N 0.094 120.701 120.400 0.344 0.000 2.449 558 D HA 0.109 4.749 4.640 0.000 0.000 0.236 558 D C 1.172 177.645 176.300 0.288 0.000 1.149 558 D CA 1.579 55.776 54.000 0.329 0.000 0.878 558 D CB 0.879 41.780 40.800 0.169 0.000 1.198 558 D HN 0.894 nan 8.370 nan 0.000 0.446 559 G N 1.292 110.299 108.800 0.346 0.000 2.218 559 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 559 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 559 G C 0.490 175.641 174.900 0.418 0.000 0.994 559 G CA 0.071 45.330 45.100 0.266 0.000 0.637 559 G HN 0.568 nan 8.290 nan 0.000 0.505 560 T N 2.395 117.203 114.554 0.425 0.000 2.817 560 T HA 0.525 4.875 4.350 0.000 0.000 0.295 560 T C 0.051 174.984 174.700 0.388 0.000 0.958 560 T CA 0.973 63.261 62.100 0.314 0.000 1.157 560 T CB 0.217 69.209 68.868 0.206 0.000 0.898 560 T HN 0.917 nan 8.240 nan 0.000 0.536 561 F N 2.457 122.478 119.950 0.118 0.000 2.849 561 F HA 0.896 5.423 4.527 0.000 0.000 0.341 561 F C -1.307 174.517 175.800 0.040 0.000 1.185 561 F CA -1.974 56.107 58.000 0.136 0.000 1.007 561 F CB 1.286 40.375 39.000 0.148 0.000 1.454 561 F HN 0.523 nan 8.300 nan 0.000 0.518 562 L N -0.337 120.982 121.223 0.160 0.000 2.672 562 L HA 0.800 5.140 4.340 0.000 0.000 0.256 562 L C -2.279 174.724 176.870 0.221 0.000 0.946 562 L CA -1.018 53.840 54.840 0.030 0.000 0.889 562 L CB 1.891 43.918 42.059 -0.055 0.000 1.441 562 L HN 0.638 nan 8.230 nan 0.000 0.418 563 V N 2.516 122.536 119.914 0.176 0.000 2.417 563 V HA 0.723 4.843 4.120 0.000 0.000 0.291 563 V C -0.232 175.959 176.094 0.162 0.000 1.024 563 V CA -0.463 61.939 62.300 0.171 0.000 0.861 563 V CB 1.609 33.493 31.823 0.102 0.000 0.985 563 V HN 0.709 nan 8.190 nan 0.000 0.436 564 R N 2.234 122.846 120.500 0.187 0.000 2.740 564 R HA 0.456 4.796 4.340 0.000 0.000 0.282 564 R C -0.276 176.135 176.300 0.185 0.000 0.969 564 R CA -0.848 55.350 56.100 0.163 0.000 0.918 564 R CB 2.097 32.451 30.300 0.089 0.000 1.175 564 R HN 0.856 nan 8.270 nan 0.000 0.464 565 E N 1.045 121.292 120.200 0.079 0.000 2.384 565 E HA 0.031 4.381 4.350 0.000 0.000 0.266 565 E C -0.046 176.456 176.600 -0.163 0.000 1.012 565 E CA 0.120 56.385 56.400 -0.224 0.000 0.901 565 E CB 0.873 30.443 29.700 -0.217 0.000 0.967 565 E HN 0.471 nan 8.360 nan 0.000 0.435 566 S N 2.378 117.945 115.700 -0.222 0.000 2.589 566 S HA -0.156 4.314 4.470 0.000 0.000 0.256 566 S C 1.049 175.594 174.600 -0.092 0.000 1.383 566 S CA 0.766 58.907 58.200 -0.100 0.000 0.983 566 S CB 0.801 63.973 63.200 -0.047 0.000 0.908 566 S HN 0.768 nan 8.310 nan 0.000 0.572 567 E N -0.789 119.361 120.200 -0.083 0.000 2.162 567 E HA -0.003 4.348 4.350 0.000 0.000 0.193 567 E C 1.515 178.050 176.600 -0.109 0.000 0.953 567 E CA 1.202 57.546 56.400 -0.093 0.000 0.849 567 E CB -0.107 29.535 29.700 -0.098 0.000 0.810 567 E HN 0.830 nan 8.360 nan 0.000 0.470 568 T N -2.605 111.855 114.554 -0.156 0.000 3.057 568 T HA 0.258 4.608 4.350 0.000 0.000 0.254 568 T C 0.740 175.398 174.700 -0.069 0.000 0.965 568 T CA -0.533 61.467 62.100 -0.168 0.000 0.978 568 T CB -0.474 68.219 68.868 -0.291 0.000 1.169 568 T HN 0.027 nan 8.240 nan 0.000 0.489 573 Y N -0.577 119.740 120.300 0.029 0.000 2.638 573 Y HA 0.707 5.257 4.550 0.000 0.000 0.339 573 Y C 0.090 175.994 175.900 0.007 0.000 1.084 573 Y CA -0.618 57.484 58.100 0.003 0.000 1.068 573 Y CB 2.457 40.886 38.460 -0.052 0.000 1.294 573 Y HN 0.079 nan 8.280 nan 0.000 0.480 574 T N 3.441 118.107 114.554 0.186 0.000 2.824 574 T HA 0.409 4.759 4.350 0.000 0.000 0.282 574 T C -1.520 173.276 174.700 0.160 0.000 0.993 574 T CA -0.600 61.579 62.100 0.130 0.000 0.967 574 T CB 0.961 69.877 68.868 0.079 0.000 0.960 574 T HN 0.382 nan 8.240 nan 0.000 0.441 575 L N 3.013 124.337 121.223 0.167 0.000 2.295 575 L HA 0.695 5.035 4.340 0.000 0.000 0.285 575 L C -0.707 176.338 176.870 0.291 0.000 1.035 575 L CA -0.180 54.786 54.840 0.211 0.000 0.806 575 L CB 1.246 43.393 42.059 0.147 0.000 1.214 575 L HN 0.597 nan 8.230 nan 0.000 0.426 576 S N 5.853 121.741 115.700 0.314 0.000 2.532 576 S HA 0.763 5.233 4.470 0.000 0.000 0.299 576 S C -0.858 173.968 174.600 0.377 0.000 1.105 576 S CA -0.420 57.934 58.200 0.255 0.000 1.018 576 S CB 1.509 64.821 63.200 0.187 0.000 1.021 576 S HN 0.530 nan 8.310 nan 0.000 0.483 577 F N -0.640 119.422 119.950 0.188 0.000 2.626 577 F HA 0.660 5.187 4.527 0.000 0.000 0.311 577 F C -0.991 174.948 175.800 0.230 0.000 1.088 577 F CA -1.436 56.705 58.000 0.235 0.000 0.949 577 F CB 0.803 39.922 39.000 0.198 0.000 1.322 577 F HN 0.628 nan 8.300 nan 0.000 0.461 578 W N 3.574 125.030 121.300 0.259 0.000 2.287 578 W HA 0.604 5.264 4.660 -0.000 0.000 0.313 578 W C -0.980 175.660 176.519 0.201 0.000 1.267 578 W CA -0.445 56.985 57.345 0.142 0.000 1.201 578 W CB 1.424 30.971 29.460 0.146 0.000 1.196 578 W HN 0.763 nan 8.180 nan 0.000 0.536 579 R N 3.911 124.042 120.500 -0.614 0.000 2.605 579 R HA 0.139 4.479 4.340 0.000 0.000 0.291 579 R C -0.574 175.381 176.300 -0.575 0.000 1.226 579 R CA -0.283 55.591 56.100 -0.377 0.000 0.981 579 R CB 0.227 30.479 30.300 -0.081 0.000 1.215 579 R HN 0.434 nan 8.270 nan 0.000 0.428 580 S N 2.899 118.328 115.700 -0.452 0.000 3.524 580 S HA -0.145 4.325 4.470 0.000 0.000 0.377 580 S C 1.136 175.477 174.600 -0.432 0.000 0.949 580 S CA 1.546 59.557 58.200 -0.315 0.000 1.264 580 S CB -1.535 61.555 63.200 -0.184 0.000 0.918 580 S HN 1.504 nan 8.310 nan 0.000 0.517 581 G N -0.427 107.976 108.800 -0.661 0.000 2.245 581 G HA2 -0.356 3.604 3.960 0.000 0.000 0.264 581 G HA3 -0.356 3.604 3.960 0.000 0.000 0.264 581 G C 0.074 174.511 174.900 -0.772 0.000 0.985 581 G CA 0.900 45.705 45.100 -0.492 0.000 0.625 581 G HN 0.736 nan 8.290 nan 0.000 0.536 582 R N -0.869 119.097 120.500 -0.889 0.000 2.787 582 R HA 0.714 5.054 4.340 0.000 0.000 0.271 582 R C -0.200 175.721 176.300 -0.632 0.000 0.993 582 R CA -0.618 55.133 56.100 -0.580 0.000 0.993 582 R CB 1.916 31.988 30.300 -0.381 0.000 1.155 582 R HN 0.141 nan 8.270 nan 0.000 0.486 583 V N 3.774 123.508 119.914 -0.300 0.000 2.350 583 V HA 0.294 4.414 4.120 0.000 0.000 0.276 583 V C -0.178 175.659 176.094 -0.427 0.000 1.028 583 V CA -0.549 61.634 62.300 -0.194 0.000 0.860 583 V CB 1.170 33.020 31.823 0.044 0.000 0.990 583 V HN 0.540 nan 8.190 nan 0.000 0.453 584 Q N 4.191 123.568 119.800 -0.705 0.000 2.180 584 Q HA 0.627 4.968 4.340 0.000 0.000 0.241 584 Q C -0.496 175.031 176.000 -0.788 0.000 0.970 584 Q CA -0.469 54.769 55.803 -0.943 0.000 0.919 584 Q CB 2.227 30.259 28.738 -1.178 0.000 1.222 584 Q HN 0.982 nan 8.270 nan 0.000 0.482 585 H N -2.638 116.273 119.070 -0.265 0.000 3.014 585 H HA 0.656 5.212 4.556 0.000 0.000 0.337 585 H C -1.296 174.166 175.328 0.222 0.000 1.320 585 H CA -0.924 55.124 56.048 0.001 0.000 1.128 585 H CB 1.448 31.235 29.762 0.042 0.000 1.862 585 H HN 0.624 nan 8.280 nan 0.000 0.536 586 c N 1.966 120.808 118.600 0.403 0.000 3.006 586 c HA 0.417 4.987 4.570 0.000 0.000 0.359 586 c C -0.277 173.890 174.090 0.129 0.000 1.103 586 c CA -0.650 55.849 56.329 0.284 0.000 1.286 586 c CB 1.705 44.357 42.510 0.237 0.000 1.694 586 c HN 1.054 nan 8.230 nan 0.000 0.511 587 R N 4.193 124.708 120.500 0.026 0.000 2.438 587 R HA 0.603 4.943 4.340 0.000 0.000 0.287 587 R C -0.820 175.458 176.300 -0.036 0.000 1.077 587 R CA -0.105 55.994 56.100 -0.001 0.000 1.034 587 R CB 0.449 30.727 30.300 -0.037 0.000 0.993 587 R HN 0.758 nan 8.270 nan 0.000 0.459 588 I N 5.278 125.846 120.570 -0.004 0.000 2.312 588 I HA 0.292 4.462 4.170 0.000 0.000 0.290 588 I C 0.373 176.457 176.117 -0.055 0.000 1.008 588 I CA -0.478 60.800 61.300 -0.036 0.000 1.226 588 I CB 1.373 39.383 38.000 0.017 0.000 1.371 588 I HN 0.605 nan 8.210 nan 0.000 0.468 589 R N 3.750 124.069 120.500 -0.301 0.000 2.608 589 R HA 0.686 5.026 4.340 0.000 0.000 0.255 589 R C -0.342 175.806 176.300 -0.253 0.000 1.086 589 R CA -0.588 55.296 56.100 -0.360 0.000 1.125 589 R CB 1.760 31.683 30.300 -0.629 0.000 1.193 589 R HN 0.734 nan 8.270 nan 0.000 0.553 590 S N -0.886 114.751 115.700 -0.105 0.000 2.588 590 S HA 0.754 5.224 4.470 0.000 0.000 0.275 590 S C -0.692 173.928 174.600 0.033 0.000 1.130 590 S CA -0.716 57.459 58.200 -0.042 0.000 0.855 590 S CB 2.222 65.349 63.200 -0.123 0.000 1.116 590 S HN 0.739 nan 8.310 nan 0.000 0.472 591 T N -1.393 113.179 114.554 0.030 0.000 2.665 591 T HA 0.604 4.954 4.350 0.000 0.000 0.303 591 T C -1.356 173.327 174.700 -0.027 0.000 1.334 591 T CA -0.994 61.124 62.100 0.030 0.000 1.011 591 T CB 1.019 69.941 68.868 0.089 0.000 1.573 591 T HN 0.580 nan 8.240 nan 0.000 0.492 592 M N 1.560 121.144 119.600 -0.026 0.000 2.167 592 M HA 0.497 4.977 4.480 0.000 0.000 0.333 592 M C -0.585 175.693 176.300 -0.037 0.000 1.030 592 M CA -0.336 54.942 55.300 -0.037 0.000 0.963 592 M CB 1.102 33.683 32.600 -0.032 0.000 1.589 592 M HN 0.876 nan 8.290 nan 0.000 0.431 593 E N 3.552 123.727 120.200 -0.042 0.000 2.183 593 E HA 0.182 4.532 4.350 0.000 0.000 0.250 593 E C -0.146 176.429 176.600 -0.041 0.000 0.901 593 E CA -0.033 56.338 56.400 -0.048 0.000 0.741 593 E CB 0.431 30.096 29.700 -0.059 0.000 1.182 593 E HN 0.700 nan 8.360 nan 0.000 0.425 594 N N 3.629 122.307 118.700 -0.037 0.000 2.740 594 N HA -0.237 4.503 4.740 0.000 0.000 0.248 594 N C 0.480 175.974 175.510 -0.026 0.000 1.062 594 N CA 1.328 54.360 53.050 -0.031 0.000 0.704 594 N CB -1.093 37.374 38.487 -0.032 0.000 0.968 594 N HN 0.957 nan 8.380 nan 0.000 0.547 595 G N -2.071 106.714 108.800 -0.025 0.000 2.205 595 G HA2 -0.273 3.687 3.960 0.000 0.000 0.261 595 G HA3 -0.273 3.687 3.960 0.000 0.000 0.261 595 G C 0.122 175.009 174.900 -0.022 0.000 0.980 595 G CA 0.638 45.725 45.100 -0.021 0.000 0.632 595 G HN 1.157 nan 8.290 nan 0.000 0.533 596 V N 1.835 121.733 119.914 -0.027 0.000 2.459 596 V HA 0.779 4.900 4.120 0.000 0.000 0.295 596 V C 0.712 176.780 176.094 -0.043 0.000 1.029 596 V CA -0.372 61.912 62.300 -0.027 0.000 0.874 596 V CB 1.541 33.352 31.823 -0.021 0.000 0.985 596 V HN 0.513 nan 8.190 nan 0.000 0.438 597 M N 7.122 126.690 119.600 -0.054 0.000 2.239 597 M HA 0.356 4.836 4.480 0.000 0.000 0.348 597 M C -0.672 175.545 176.300 -0.140 0.000 1.239 597 M CA 0.548 55.781 55.300 -0.112 0.000 1.114 597 M CB 0.015 32.541 32.600 -0.123 0.000 1.641 597 M HN 0.617 nan 8.290 nan 0.000 0.453 598 K N 4.059 124.345 120.400 -0.190 0.000 2.480 598 K HA 0.483 4.804 4.320 0.000 0.000 0.258 598 K C -1.857 174.630 176.600 -0.188 0.000 0.990 598 K CA -0.572 55.650 56.287 -0.109 0.000 0.857 598 K CB 2.033 34.536 32.500 0.004 0.000 1.384 598 K HN 0.610 nan 8.250 nan 0.000 0.446 599 Y N -0.051 120.391 120.300 0.236 0.000 2.536 599 Y HA 0.520 5.071 4.550 0.000 0.000 0.347 599 Y C -0.435 175.708 175.900 0.405 0.000 1.000 599 Y CA -0.704 57.530 58.100 0.224 0.000 1.051 599 Y CB 1.880 40.434 38.460 0.158 0.000 1.259 599 Y HN 0.596 nan 8.280 nan 0.000 0.468 600 Y N -1.466 119.061 120.300 0.379 0.000 2.677 600 Y HA 0.548 5.098 4.550 0.000 0.000 0.334 600 Y C -1.333 174.693 175.900 0.209 0.000 1.196 600 Y CA -1.321 56.978 58.100 0.333 0.000 1.059 600 Y CB 0.674 39.248 38.460 0.190 0.000 1.315 600 Y HN 0.443 nan 8.280 nan 0.000 0.455 601 L N 0.509 121.930 121.223 0.331 0.000 2.500 601 L HA 0.289 4.629 4.340 0.000 0.000 0.219 601 L C 0.442 177.457 176.870 0.242 0.000 1.057 601 L CA 0.921 55.822 54.840 0.101 0.000 0.854 601 L CB 1.018 43.005 42.059 -0.121 0.000 1.078 601 L HN 0.849 nan 8.230 nan 0.000 0.480 602 T N -1.550 113.247 114.554 0.404 0.000 2.886 602 T HA 0.176 4.526 4.350 0.000 0.000 0.292 602 T C -0.032 174.767 174.700 0.164 0.000 1.012 602 T CA -0.570 61.701 62.100 0.284 0.000 0.982 602 T CB 1.689 70.649 68.868 0.152 0.000 1.018 602 T HN 0.058 nan 8.240 nan 0.000 0.451 603 D N 1.970 122.318 120.400 -0.087 0.000 2.172 603 D HA -0.171 4.469 4.640 0.000 0.000 0.196 603 D C 1.837 177.937 176.300 -0.333 0.000 0.999 603 D CA 1.296 55.015 54.000 -0.468 0.000 0.856 603 D CB 0.080 40.708 40.800 -0.287 0.000 0.934 603 D HN 0.688 nan 8.370 nan 0.000 0.453 604 N N 0.254 118.858 118.700 -0.160 0.000 2.521 604 N HA -0.056 4.684 4.740 0.000 0.000 0.188 604 N C -0.076 175.342 175.510 -0.153 0.000 1.146 604 N CA 0.193 53.161 53.050 -0.137 0.000 0.893 604 N CB 0.403 38.844 38.487 -0.076 0.000 0.975 604 N HN 0.201 nan 8.380 nan 0.000 0.451 605 L N 1.220 122.349 121.223 -0.157 0.000 2.568 605 L HA 0.319 4.659 4.340 0.000 0.000 0.262 605 L C -0.620 176.042 176.870 -0.346 0.000 0.980 605 L CA -0.243 54.436 54.840 -0.270 0.000 0.882 605 L CB 1.551 43.487 42.059 -0.205 0.000 1.198 605 L HN 0.148 nan 8.230 nan 0.000 0.425 606 T N 0.351 114.620 114.554 -0.476 0.000 2.944 606 T HA 0.815 5.165 4.350 0.000 0.000 0.284 606 T C -0.297 173.961 174.700 -0.736 0.000 1.010 606 T CA -0.460 61.444 62.100 -0.326 0.000 1.025 606 T CB 1.447 70.241 68.868 -0.123 0.000 1.079 606 T HN 0.178 nan 8.240 nan 0.000 0.516 607 F N -0.479 119.539 119.950 0.113 0.000 2.613 607 F HA 0.486 5.014 4.527 0.000 0.000 0.314 607 F C 1.348 177.233 175.800 0.142 0.000 1.075 607 F CA -1.329 56.732 58.000 0.102 0.000 0.945 607 F CB 1.749 40.815 39.000 0.110 0.000 1.310 607 F HN 0.590 nan 8.300 nan 0.000 0.467 608 N N -0.426 118.456 118.700 0.304 0.000 2.409 608 N HA -0.003 4.737 4.740 0.000 0.000 0.179 608 N C -0.293 175.410 175.510 0.321 0.000 1.032 608 N CA 0.748 53.931 53.050 0.223 0.000 0.898 608 N CB 0.232 38.815 38.487 0.161 0.000 0.971 608 N HN 0.555 nan 8.380 nan 0.000 0.441 609 S N -1.376 114.565 115.700 0.401 0.000 2.615 609 S HA 0.311 4.781 4.470 0.000 0.000 0.269 609 S C 0.516 175.190 174.600 0.123 0.000 1.161 609 S CA -0.843 57.568 58.200 0.351 0.000 0.817 609 S CB 0.836 64.174 63.200 0.230 0.000 1.131 609 S HN -0.217 nan 8.310 nan 0.000 0.467 610 I N 0.678 121.131 120.570 -0.195 0.000 2.286 610 I HA -0.079 4.091 4.170 0.000 0.000 0.248 610 I C 2.197 178.202 176.117 -0.186 0.000 1.115 610 I CA 1.768 62.842 61.300 -0.377 0.000 1.392 610 I CB -1.477 36.162 38.000 -0.602 0.000 1.065 610 I HN 0.898 nan 8.210 nan 0.000 0.418 611 Y N 2.336 122.552 120.300 -0.141 0.000 2.097 611 Y HA -0.284 4.266 4.550 0.000 0.000 0.282 611 Y C 2.621 178.466 175.900 -0.092 0.000 1.152 611 Y CA 2.288 60.337 58.100 -0.084 0.000 1.136 611 Y CB -0.371 38.069 38.460 -0.035 0.000 0.975 611 Y HN 0.102 nan 8.280 nan 0.000 0.498 612 A N 0.416 123.223 122.820 -0.021 0.000 1.933 612 A HA -0.162 4.158 4.320 0.000 0.000 0.218 612 A C 2.380 179.693 177.584 -0.451 0.000 1.175 612 A CA 1.614 53.602 52.037 -0.082 0.000 0.628 612 A CB -1.187 17.959 19.000 0.243 0.000 0.814 612 A HN 0.679 nan 8.150 nan 0.000 0.444 613 L N -0.879 119.987 121.223 -0.595 0.000 2.005 613 L HA -0.161 4.179 4.340 0.000 0.000 0.207 613 L C 2.317 178.833 176.870 -0.590 0.000 1.072 613 L CA 1.534 55.735 54.840 -1.065 0.000 0.744 613 L CB -0.284 41.455 42.059 -0.533 0.000 0.895 613 L HN 0.313 nan 8.230 nan 0.000 0.433 614 I N 0.110 120.428 120.570 -0.420 0.000 2.127 614 I HA -0.315 3.855 4.170 0.000 0.000 0.241 614 I C 2.638 178.522 176.117 -0.387 0.000 1.075 614 I CA 1.314 62.388 61.300 -0.376 0.000 1.334 614 I CB -0.829 36.980 38.000 -0.320 0.000 1.040 614 I HN 0.345 nan 8.210 nan 0.000 0.405 615 Q N -0.461 119.059 119.800 -0.467 0.000 2.152 615 Q HA -0.266 4.074 4.340 0.000 0.000 0.206 615 Q C 2.298 178.115 176.000 -0.305 0.000 0.985 615 Q CA 1.726 57.292 55.803 -0.395 0.000 0.863 615 Q CB -0.905 27.524 28.738 -0.514 0.000 0.904 615 Q HN 0.665 nan 8.270 nan 0.000 0.422 616 H N -0.482 118.328 119.070 -0.433 0.000 2.326 616 H HA -0.125 4.432 4.556 0.000 0.000 0.301 616 H C 0.753 175.782 175.328 -0.499 0.000 1.081 616 H CA 1.159 56.947 56.048 -0.434 0.000 1.334 616 H CB -0.094 29.358 29.762 -0.517 0.000 1.385 616 H HN 0.294 nan 8.280 nan 0.000 0.504 617 Y N 0.340 120.468 120.300 -0.286 0.000 2.519 617 Y HA 0.023 4.573 4.550 0.000 0.000 0.311 617 Y C 2.310 178.009 175.900 -0.334 0.000 1.207 617 Y CA 0.101 58.017 58.100 -0.307 0.000 1.289 617 Y CB 0.167 38.463 38.460 -0.274 0.000 1.059 617 Y HN 0.081 nan 8.280 nan 0.000 0.507 618 R N 0.065 120.415 120.500 -0.249 0.000 2.282 618 R HA 0.090 4.430 4.340 0.000 0.000 0.195 618 R C 1.006 177.207 176.300 -0.166 0.000 0.909 618 R CA 0.798 56.785 56.100 -0.188 0.000 1.039 618 R CB 0.325 30.521 30.300 -0.174 0.000 1.015 618 R HN 0.278 nan 8.270 nan 0.000 0.513 619 E N -1.192 118.857 120.200 -0.252 0.000 2.539 619 E HA 0.352 4.702 4.350 0.000 0.000 0.215 619 E C -0.787 175.666 176.600 -0.244 0.000 0.965 619 E CA 0.057 56.325 56.400 -0.220 0.000 1.019 619 E CB 1.549 31.115 29.700 -0.224 0.000 1.059 619 E HN 0.197 nan 8.360 nan 0.000 0.496 620 A N 1.354 123.975 122.820 -0.331 0.000 2.515 620 A HA 0.381 4.701 4.320 0.000 0.000 0.298 620 A C -0.838 176.720 177.584 -0.044 0.000 1.059 620 A CA -0.922 50.984 52.037 -0.218 0.000 0.698 620 A CB 0.577 19.315 19.000 -0.437 0.000 1.289 620 A HN 0.281 nan 8.150 nan 0.000 0.404 621 H N 1.805 120.879 119.070 0.007 0.000 2.790 621 H HA 0.387 4.944 4.556 0.000 0.000 0.358 621 H C -0.342 175.085 175.328 0.165 0.000 1.103 621 H CA -0.034 56.040 56.048 0.042 0.000 1.426 621 H CB 0.234 30.006 29.762 0.016 0.000 1.424 621 H HN 0.529 nan 8.280 nan 0.000 0.599 622 L N 2.240 123.445 121.223 -0.031 0.000 2.516 622 L HA 0.043 4.383 4.340 0.000 0.000 0.288 622 L C 0.878 177.610 176.870 -0.231 0.000 1.246 622 L CA 0.543 55.233 54.840 -0.250 0.000 0.844 622 L CB 0.097 41.942 42.059 -0.356 0.000 1.106 622 L HN 0.542 nan 8.230 nan 0.000 0.509 623 R N 1.209 121.519 120.500 -0.316 0.000 2.564 623 R HA 0.346 4.686 4.340 0.000 0.000 0.284 623 R C -1.638 174.595 176.300 -0.110 0.000 1.031 623 R CA -0.493 55.540 56.100 -0.111 0.000 0.904 623 R CB 1.554 31.858 30.300 0.006 0.000 1.199 623 R HN 0.655 nan 8.270 nan 0.000 0.443 624 c N 3.167 121.775 118.600 0.014 0.000 2.653 624 c HA 0.492 5.062 4.570 0.000 0.000 0.291 624 c C 1.622 175.742 174.090 0.050 0.000 1.064 624 c CA -0.211 56.144 56.329 0.044 0.000 1.469 624 c CB -0.420 42.186 42.510 0.159 0.000 1.861 624 c HN 0.921 nan 8.230 nan 0.000 0.434 625 A N 2.247 125.091 122.820 0.039 0.000 2.076 625 A HA -0.186 4.134 4.320 0.000 0.000 0.220 625 A C 2.116 179.673 177.584 -0.045 0.000 1.160 625 A CA 2.086 54.146 52.037 0.038 0.000 0.653 625 A CB -0.412 18.648 19.000 0.101 0.000 0.801 625 A HN 0.941 nan 8.150 nan 0.000 0.455 626 E N -1.220 118.877 120.200 -0.173 0.000 2.110 626 E HA -0.144 4.206 4.350 0.000 0.000 0.193 626 E C 0.703 176.965 176.600 -0.562 0.000 0.988 626 E CA 1.117 57.246 56.400 -0.453 0.000 0.804 626 E CB -0.114 29.130 29.700 -0.760 0.000 0.745 626 E HN 0.733 nan 8.360 nan 0.000 0.458 627 F N 0.032 120.020 119.950 0.063 0.000 2.654 627 F HA 0.273 4.800 4.527 0.000 0.000 0.303 627 F C 0.108 175.937 175.800 0.049 0.000 1.099 627 F CA -0.383 57.650 58.000 0.055 0.000 1.270 627 F CB 0.835 39.869 39.000 0.056 0.000 1.024 627 F HN -0.198 nan 8.300 nan 0.000 0.548 628 E N 3.407 123.699 120.200 0.153 0.000 2.127 628 E HA 0.253 4.603 4.350 0.000 0.000 0.262 628 E C -0.239 176.412 176.600 0.086 0.000 1.144 628 E CA -0.228 56.243 56.400 0.117 0.000 1.144 628 E CB 0.333 30.089 29.700 0.094 0.000 1.297 628 E HN 0.424 nan 8.360 nan 0.000 0.469 629 L N -2.072 119.209 121.223 0.097 0.000 2.235 629 L HA 0.680 5.020 4.340 0.000 0.000 0.260 629 L C -0.306 176.603 176.870 0.065 0.000 1.025 629 L CA -1.452 53.431 54.840 0.072 0.000 0.836 629 L CB 1.486 43.590 42.059 0.076 0.000 1.395 629 L HN -0.029 nan 8.230 nan 0.000 0.443 630 R N 0.811 121.342 120.500 0.051 0.000 2.428 630 R HA 0.592 4.932 4.340 0.000 0.000 0.294 630 R C -0.768 175.557 176.300 0.042 0.000 1.000 630 R CA -0.764 55.361 56.100 0.042 0.000 0.960 630 R CB 1.566 31.885 30.300 0.032 0.000 1.076 630 R HN 0.504 nan 8.270 nan 0.000 0.475 631 L N 1.836 123.081 121.223 0.037 0.000 2.461 631 L HA 0.090 4.430 4.340 0.000 0.000 0.272 631 L C 1.372 178.258 176.870 0.028 0.000 1.197 631 L CA 0.325 55.185 54.840 0.033 0.000 0.836 631 L CB 0.689 42.764 42.059 0.026 0.000 1.105 631 L HN 0.918 nan 8.230 nan 0.000 0.477 632 T N -2.520 112.050 114.554 0.026 0.000 2.614 632 T HA 0.214 4.564 4.350 0.000 0.000 0.163 632 T C -0.087 174.624 174.700 0.018 0.000 0.806 632 T CA -0.628 61.485 62.100 0.022 0.000 1.020 632 T CB 0.171 69.054 68.868 0.024 0.000 2.539 632 T HN 0.339 nan 8.240 nan 0.000 0.380 633 D N 3.570 123.981 120.400 0.018 0.000 2.304 633 D HA 0.533 5.173 4.640 0.000 0.000 0.247 633 D C -1.871 174.438 176.300 0.014 0.000 1.089 633 D CA -0.952 53.057 54.000 0.015 0.000 0.910 633 D CB 0.588 41.397 40.800 0.015 0.000 1.199 633 D HN 0.436 nan 8.370 nan 0.000 0.426 634 P HA 0.269 nan 4.420 nan 0.000 0.285 634 P C -0.848 176.457 177.300 0.008 0.000 1.269 634 P CA -0.604 62.502 63.100 0.009 0.000 0.844 634 P CB 1.118 32.822 31.700 0.007 0.000 1.094 635 V N 4.461 124.379 119.914 0.007 0.000 2.432 635 V HA 0.096 4.216 4.120 0.000 0.000 0.271 635 V C -0.226 175.871 176.094 0.005 0.000 1.046 635 V CA -0.875 61.428 62.300 0.006 0.000 0.945 635 V CB 0.355 32.181 31.823 0.005 0.000 0.992 635 V HN 0.706 nan 8.190 nan 0.000 0.471 636 P HA -0.137 nan 4.420 nan 0.000 0.205 636 P C 0.101 177.403 177.300 0.003 0.000 1.164 636 P CA 1.398 64.500 63.100 0.004 0.000 0.938 636 P CB 0.123 31.826 31.700 0.004 0.000 0.777 637 N N -0.032 118.670 118.700 0.002 0.000 2.312 637 N HA 0.295 5.035 4.740 0.000 0.000 0.296 637 N C -2.176 173.335 175.510 0.001 0.000 1.193 637 N CA -1.468 51.582 53.050 0.001 0.000 0.773 637 N CB 0.479 38.967 38.487 0.001 0.000 1.435 637 N HN 0.035 nan 8.380 nan 0.000 0.484 638 P HA 0.000 nan 4.420 nan 0.000 0.216 638 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 638 P CB 0.000 31.699 31.700 -0.002 0.000 0.726