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 3grc_1_C DATA FIRST_RESID 546 DATA SEQUENCE PRPRILICED DPDIARLLNL XLEKGGFDSD XVHSAAQALE QVARRPYAAX DATA SEQUENCE TVDLNLPDQD GVSLIRALRR DSRTRDLAIV VVSANAREGE LEFNSQPLAV DATA SEQUENCE STWLEKPIDE NLLILSLHRA IDNXA 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 546 P HA 0.000 nan 4.420 nan 0.000 0.216 546 P C 0.000 177.298 177.300 -0.003 0.000 1.155 546 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 546 P CB 0.000 31.705 31.700 0.009 0.000 0.726 547 R N 1.772 122.271 120.500 -0.001 0.000 2.977 547 R HA 0.313 4.655 4.340 0.003 0.000 0.161 547 R C -1.763 174.575 176.300 0.063 0.000 0.805 547 R CA 0.251 56.361 56.100 0.017 0.000 1.044 547 R CB -0.678 29.622 30.300 0.000 0.000 1.433 547 R HN 0.237 nan 8.270 nan 0.000 0.570 548 P HA 0.101 nan 4.420 nan 0.000 0.267 548 P C -1.372 176.089 177.300 0.268 0.000 1.209 548 P CA 0.197 63.423 63.100 0.211 0.000 0.763 548 P CB 0.915 32.827 31.700 0.354 0.000 0.816 549 R N 3.719 124.318 120.500 0.165 0.000 2.368 549 R HA 0.475 4.817 4.340 0.003 0.000 0.302 549 R C -0.626 175.823 176.300 0.248 0.000 1.002 549 R CA -0.559 55.645 56.100 0.175 0.000 0.929 549 R CB 0.565 30.891 30.300 0.042 0.000 1.073 549 R HN 0.370 nan 8.270 nan 0.000 0.464 550 I N 5.114 125.801 120.570 0.196 0.000 2.474 550 I HA 0.264 4.435 4.170 0.003 0.000 0.294 550 I C -0.657 175.445 176.117 -0.024 0.000 1.005 550 I CA -1.066 60.260 61.300 0.042 0.000 1.113 550 I CB 1.506 39.403 38.000 -0.172 0.000 1.289 550 I HN 0.553 nan 8.210 nan 0.000 0.436 551 L N 7.325 128.373 121.223 -0.292 0.000 2.265 551 L HA 0.505 4.847 4.340 0.003 0.000 0.289 551 L C -0.468 176.226 176.870 -0.293 0.000 1.033 551 L CA 0.071 54.591 54.840 -0.534 0.000 0.814 551 L CB 0.477 41.947 42.059 -0.982 0.000 1.203 551 L HN 0.350 nan 8.230 nan 0.000 0.423 552 I N 5.283 125.732 120.570 -0.201 0.000 2.304 552 I HA 0.206 4.377 4.170 0.003 0.000 0.291 552 I C -0.388 175.653 176.117 -0.128 0.000 1.018 552 I CA -0.250 60.966 61.300 -0.141 0.000 1.260 552 I CB 1.046 38.993 38.000 -0.089 0.000 1.390 552 I HN 0.609 nan 8.210 nan 0.000 0.475 553 C N 6.928 126.157 119.300 -0.118 0.000 2.258 553 C HA 0.610 5.071 4.460 0.003 0.000 0.321 553 C C -0.316 174.643 174.990 -0.052 0.000 1.168 553 C CA -0.096 58.868 59.018 -0.090 0.000 1.531 553 C CB -0.435 27.242 27.740 -0.104 0.000 2.095 553 C HN 0.820 nan 8.230 nan 0.000 0.449 554 E N 3.452 123.640 120.200 -0.019 0.000 2.290 554 E HA 0.298 4.650 4.350 0.003 0.000 0.274 554 E C 0.055 176.675 176.600 0.033 0.000 0.889 554 E CA -0.230 56.169 56.400 -0.001 0.000 0.760 554 E CB 1.527 31.220 29.700 -0.011 0.000 1.206 554 E HN 0.590 nan 8.360 nan 0.000 0.419 555 D N 2.418 122.834 120.400 0.026 0.000 2.117 555 D HA -0.126 4.516 4.640 0.003 0.000 0.198 555 D C -0.128 176.174 176.300 0.002 0.000 0.982 555 D CA 0.870 54.884 54.000 0.023 0.000 0.828 555 D CB 0.243 41.048 40.800 0.008 0.000 0.967 555 D HN 0.424 nan 8.370 nan 0.000 0.464 556 D N -0.365 120.036 120.400 0.001 0.000 2.325 556 D HA 0.028 4.670 4.640 0.003 0.000 0.251 556 D C -1.560 174.741 176.300 0.003 0.000 1.196 556 D CA -1.758 52.239 54.000 -0.005 0.000 0.866 556 D CB 1.623 42.421 40.800 -0.003 0.000 1.101 556 D HN 0.104 nan 8.370 nan 0.000 0.476 557 P HA -0.110 nan 4.420 nan 0.000 0.220 557 P C 0.688 177.992 177.300 0.008 0.000 1.148 557 P CA 0.673 63.780 63.100 0.011 0.000 0.803 557 P CB 0.656 32.359 31.700 0.006 0.000 0.782 558 D N -0.028 120.374 120.400 0.003 0.000 2.117 558 D HA -0.091 4.551 4.640 0.003 0.000 0.198 558 D C 2.039 178.341 176.300 0.004 0.000 0.982 558 D CA 0.910 54.912 54.000 0.003 0.000 0.828 558 D CB -0.274 40.527 40.800 0.001 0.000 0.967 558 D HN 0.093 nan 8.370 nan 0.000 0.464 559 I N 1.279 121.850 120.570 0.002 0.000 2.394 559 I HA -0.133 4.038 4.170 0.003 0.000 0.251 559 I C 2.468 178.584 176.117 -0.002 0.000 1.136 559 I CA 0.440 61.740 61.300 0.000 0.000 1.425 559 I CB -1.325 36.675 38.000 -0.001 0.000 1.079 559 I HN -0.144 nan 8.210 nan 0.000 0.425 560 A N 0.937 123.758 122.820 0.001 0.000 1.930 560 A HA -0.227 4.095 4.320 0.003 0.000 0.217 560 A C 2.447 180.031 177.584 0.000 0.000 1.175 560 A CA 1.719 53.756 52.037 -0.001 0.000 0.627 560 A CB -0.487 18.518 19.000 0.010 0.000 0.815 560 A HN 0.291 nan 8.150 nan 0.000 0.443 561 R N -0.330 120.173 120.500 0.006 0.000 2.090 561 R HA -0.044 4.298 4.340 0.003 0.000 0.228 561 R C 1.840 178.145 176.300 0.008 0.000 1.110 561 R CA 1.502 57.607 56.100 0.009 0.000 0.973 561 R CB -0.961 29.345 30.300 0.011 0.000 0.869 561 R HN 0.418 nan 8.270 nan 0.000 0.440 562 L N 0.253 121.479 121.223 0.005 0.000 2.012 562 L HA -0.089 4.253 4.340 0.003 0.000 0.210 562 L C 1.919 178.792 176.870 0.004 0.000 1.073 562 L CA 1.816 56.659 54.840 0.006 0.000 0.748 562 L CB -0.622 41.440 42.059 0.004 0.000 0.891 562 L HN 0.303 nan 8.230 nan 0.000 0.431 563 L N -0.226 120.994 121.223 -0.005 0.000 2.017 563 L HA -0.250 4.091 4.340 0.003 0.000 0.208 563 L C 2.563 179.429 176.870 -0.006 0.000 1.073 563 L CA 1.790 56.621 54.840 -0.015 0.000 0.745 563 L CB -0.905 41.134 42.059 -0.033 0.000 0.894 563 L HN 0.547 nan 8.230 nan 0.000 0.432 564 N N 0.598 119.298 118.700 0.000 0.000 2.104 564 N HA -0.149 4.592 4.740 0.003 0.000 0.190 564 N C 1.030 176.557 175.510 0.028 0.000 1.024 564 N CA 0.755 53.813 53.050 0.014 0.000 0.853 564 N CB 0.041 38.536 38.487 0.015 0.000 1.008 564 N HN 0.152 nan 8.380 nan 0.000 0.424 568 E N 1.925 122.194 120.200 0.114 0.000 2.051 568 E HA -0.252 4.100 4.350 0.003 0.000 0.192 568 E C 1.817 178.457 176.600 0.066 0.000 0.991 568 E CA 1.600 58.052 56.400 0.087 0.000 0.799 568 E CB 0.242 29.977 29.700 0.058 0.000 0.748 568 E HN 0.242 nan 8.360 nan 0.000 0.449 569 K N -0.554 119.883 120.400 0.063 0.000 2.280 569 K HA -0.080 4.242 4.320 0.003 0.000 0.202 569 K C 1.508 178.140 176.600 0.053 0.000 1.047 569 K CA 1.096 57.411 56.287 0.048 0.000 0.942 569 K CB -0.073 32.453 32.500 0.045 0.000 0.739 569 K HN 0.184 nan 8.250 nan 0.000 0.457 570 G N -0.985 107.868 108.800 0.089 0.000 3.284 570 G HA2 0.204 4.165 3.960 0.003 0.000 0.236 570 G HA3 0.204 4.165 3.960 0.003 0.000 0.236 570 G C 0.637 175.496 174.900 -0.070 0.000 1.158 570 G CA 0.200 45.354 45.100 0.090 0.000 0.774 570 G HN 0.397 nan 8.290 nan 0.000 0.545 571 G N -0.871 107.877 108.800 -0.086 0.000 2.157 571 G HA2 -0.254 3.707 3.960 0.003 0.000 0.248 571 G HA3 -0.254 3.707 3.960 0.003 0.000 0.248 571 G C -0.007 174.707 174.900 -0.309 0.000 0.979 571 G CA -0.140 44.833 45.100 -0.211 0.000 0.650 571 G HN 0.288 nan 8.290 nan 0.000 0.529 572 F N 1.332 121.288 119.950 0.010 0.000 2.450 572 F HA 0.589 5.117 4.527 0.002 0.000 0.332 572 F C 0.360 176.165 175.800 0.009 0.000 1.093 572 F CA -1.189 56.809 58.000 -0.003 0.000 1.003 572 F CB 1.379 40.356 39.000 -0.039 0.000 1.151 572 F HN -0.116 nan 8.300 nan 0.000 0.474 573 D N 0.784 121.319 120.400 0.225 0.000 2.294 573 D HA 0.585 5.226 4.640 0.003 0.000 0.250 573 D C -0.641 175.749 176.300 0.150 0.000 1.058 573 D CA 0.071 54.154 54.000 0.138 0.000 0.950 573 D CB 1.875 42.732 40.800 0.095 0.000 1.158 573 D HN 0.550 nan 8.370 nan 0.000 0.453 574 S N 0.221 115.990 115.700 0.114 0.000 2.552 574 S HA 0.475 4.947 4.470 0.003 0.000 0.272 574 S C -1.381 173.276 174.600 0.094 0.000 1.150 574 S CA -1.008 57.256 58.200 0.107 0.000 0.849 574 S CB 2.381 65.608 63.200 0.046 0.000 1.113 574 S HN 0.203 nan 8.310 nan 0.000 0.458 578 H N 0.284 119.332 119.070 -0.036 0.000 2.755 578 H HA 0.784 5.341 4.556 0.002 0.000 0.273 578 H C 0.355 175.665 175.328 -0.030 0.000 1.055 578 H CA 0.118 56.147 56.048 -0.031 0.000 1.191 578 H CB 0.113 29.862 29.762 -0.021 0.000 1.536 578 H HN 1.345 nan 8.280 nan 0.000 0.529 579 S N -1.551 114.180 115.700 0.052 0.000 2.596 579 S HA 0.672 5.143 4.470 0.003 0.000 0.270 579 S C 1.069 175.657 174.600 -0.019 0.000 1.155 579 S CA -0.531 57.712 58.200 0.071 0.000 0.827 579 S CB 1.399 64.688 63.200 0.147 0.000 1.130 579 S HN 0.279 nan 8.310 nan 0.000 0.467 580 A N 1.569 124.383 122.820 -0.011 0.000 1.883 580 A HA 0.219 4.540 4.320 0.003 0.000 0.217 580 A C 2.377 179.937 177.584 -0.041 0.000 1.186 580 A CA 2.243 54.261 52.037 -0.033 0.000 0.624 580 A CB -1.741 17.244 19.000 -0.024 0.000 0.822 580 A HN 1.669 nan 8.150 nan 0.000 0.444 581 A N -0.660 122.143 122.820 -0.027 0.000 1.873 581 A HA -0.295 4.026 4.320 0.003 0.000 0.218 581 A C 2.155 179.706 177.584 -0.054 0.000 1.193 581 A CA 1.920 53.938 52.037 -0.030 0.000 0.629 581 A CB -0.734 18.257 19.000 -0.014 0.000 0.826 581 A HN 0.673 nan 8.150 nan 0.000 0.447 582 Q N -0.958 118.791 119.800 -0.085 0.000 2.084 582 Q HA -0.124 4.218 4.340 0.003 0.000 0.202 582 Q C 2.508 178.442 176.000 -0.109 0.000 0.978 582 Q CA 1.323 57.051 55.803 -0.125 0.000 0.844 582 Q CB -0.409 28.188 28.738 -0.235 0.000 0.898 582 Q HN 0.701 nan 8.270 nan 0.000 0.426 583 A N 1.251 124.005 122.820 -0.109 0.000 1.883 583 A HA -0.189 4.133 4.320 0.003 0.000 0.217 583 A C 2.119 179.648 177.584 -0.091 0.000 1.186 583 A CA 1.258 53.224 52.037 -0.119 0.000 0.624 583 A CB -0.826 18.105 19.000 -0.115 0.000 0.822 583 A HN 0.293 nan 8.150 nan 0.000 0.444 584 L N -0.937 120.246 121.223 -0.067 0.000 2.083 584 L HA -0.213 4.129 4.340 0.003 0.000 0.209 584 L C 2.715 179.566 176.870 -0.032 0.000 1.083 584 L CA 1.853 56.666 54.840 -0.046 0.000 0.752 584 L CB -0.475 41.562 42.059 -0.037 0.000 0.899 584 L HN 0.607 nan 8.230 nan 0.000 0.433 585 E N -0.069 120.109 120.200 -0.036 0.000 2.028 585 E HA -0.273 4.078 4.350 0.003 0.000 0.190 585 E C 2.181 178.776 176.600 -0.007 0.000 0.984 585 E CA 1.129 57.516 56.400 -0.022 0.000 0.800 585 E CB 0.112 29.794 29.700 -0.030 0.000 0.758 585 E HN 0.284 nan 8.360 nan 0.000 0.448 586 Q N 0.552 120.341 119.800 -0.019 0.000 2.167 586 Q HA -0.079 4.262 4.340 0.003 0.000 0.202 586 Q C 1.985 178.045 176.000 0.099 0.000 0.970 586 Q CA 0.963 56.779 55.803 0.022 0.000 0.855 586 Q CB -0.345 28.379 28.738 -0.023 0.000 0.911 586 Q HN 0.218 nan 8.270 nan 0.000 0.438 587 V N 0.014 119.946 119.914 0.029 0.000 2.688 587 V HA -0.195 3.927 4.120 0.003 0.000 0.256 587 V C 1.724 177.919 176.094 0.168 0.000 1.084 587 V CA 1.903 64.261 62.300 0.096 0.000 1.103 587 V CB -0.501 31.313 31.823 -0.015 0.000 0.688 587 V HN 0.506 nan 8.190 nan 0.000 0.480 588 A N -0.714 122.161 122.820 0.093 0.000 2.115 588 A HA 0.066 4.387 4.320 0.003 0.000 0.211 588 A C 2.134 179.749 177.584 0.052 0.000 1.169 588 A CA 0.492 52.567 52.037 0.062 0.000 0.787 588 A CB -0.315 18.703 19.000 0.030 0.000 0.858 588 A HN 0.514 nan 8.150 nan 0.000 0.474 589 R N -0.100 120.440 120.500 0.067 0.000 2.200 589 R HA -0.085 4.256 4.340 0.003 0.000 0.234 589 R C 0.600 176.901 176.300 0.001 0.000 1.127 589 R CA 1.466 57.589 56.100 0.039 0.000 0.989 589 R CB -0.217 30.114 30.300 0.050 0.000 0.869 589 R HN 0.745 nan 8.270 nan 0.000 0.459 590 R N -1.238 119.249 120.500 -0.021 0.000 2.712 590 R HA 0.339 4.680 4.340 0.003 0.000 0.272 590 R C -3.265 172.850 176.300 -0.308 0.000 1.032 590 R CA -1.977 54.019 56.100 -0.173 0.000 0.874 590 R CB 0.735 30.889 30.300 -0.244 0.000 1.256 590 R HN -0.290 nan 8.270 nan 0.000 0.468 591 P HA 0.112 nan 4.420 nan 0.000 0.270 591 P C -1.508 175.542 177.300 -0.417 0.000 1.242 591 P CA 0.199 63.153 63.100 -0.243 0.000 0.768 591 P CB 0.031 31.645 31.700 -0.143 0.000 0.820 592 Y N 1.159 121.454 120.300 -0.008 0.000 2.409 592 Y HA 0.498 5.050 4.550 0.002 0.000 0.343 592 Y C 1.227 177.121 175.900 -0.011 0.000 0.973 592 Y CA -0.756 57.336 58.100 -0.013 0.000 1.064 592 Y CB 1.736 40.178 38.460 -0.031 0.000 1.207 592 Y HN 0.358 nan 8.280 nan 0.000 0.452 593 A N 1.973 124.882 122.820 0.147 0.000 2.072 593 A HA 0.606 4.927 4.320 0.003 0.000 0.216 593 A C 0.786 178.399 177.584 0.048 0.000 1.156 593 A CA 1.198 53.289 52.037 0.089 0.000 0.701 593 A CB -0.099 18.966 19.000 0.109 0.000 0.816 593 A HN 0.833 nan 8.150 nan 0.000 0.458 597 V N 2.204 122.029 119.914 -0.148 0.000 2.531 597 V HA 0.604 4.725 4.120 0.003 0.000 0.301 597 V C -0.616 175.426 176.094 -0.086 0.000 1.034 597 V CA -0.616 61.610 62.300 -0.124 0.000 0.865 597 V CB 1.740 33.473 31.823 -0.149 0.000 0.995 597 V HN 1.102 nan 8.190 nan 0.000 0.424 598 D N 3.214 123.584 120.400 -0.050 0.000 2.264 598 D HA 0.296 4.938 4.640 0.003 0.000 0.250 598 D C 0.597 176.903 176.300 0.009 0.000 1.113 598 D CA -0.295 53.697 54.000 -0.014 0.000 0.871 598 D CB 1.822 42.618 40.800 -0.007 0.000 1.167 598 D HN 0.241 nan 8.370 nan 0.000 0.447 599 L N 3.304 124.555 121.223 0.047 0.000 2.179 599 L HA 0.058 4.399 4.340 0.003 0.000 0.208 599 L C 0.684 177.598 176.870 0.074 0.000 1.096 599 L CA 1.032 55.926 54.840 0.090 0.000 0.779 599 L CB -0.724 41.435 42.059 0.166 0.000 0.922 599 L HN 0.430 nan 8.230 nan 0.000 0.443 600 N N -0.035 118.698 118.700 0.055 0.000 3.303 600 N HA 0.227 4.969 4.740 0.003 0.000 0.304 600 N C -0.695 174.833 175.510 0.029 0.000 1.302 600 N CA 0.098 53.174 53.050 0.043 0.000 1.213 600 N CB -0.160 38.349 38.487 0.036 0.000 1.481 600 N HN 0.151 nan 8.380 nan 0.000 0.546 601 L N 0.212 121.452 121.223 0.028 0.000 2.379 601 L HA 0.391 4.732 4.340 0.003 0.000 0.269 601 L C -1.108 175.775 176.870 0.021 0.000 1.084 601 L CA -1.656 53.197 54.840 0.022 0.000 0.802 601 L CB 1.145 43.216 42.059 0.019 0.000 1.175 601 L HN 0.127 nan 8.230 nan 0.000 0.448 602 P HA -0.069 nan 4.420 nan 0.000 0.214 602 P C 0.899 178.208 177.300 0.015 0.000 1.163 602 P CA 0.528 63.636 63.100 0.013 0.000 0.881 602 P CB 0.077 31.779 31.700 0.004 0.000 0.775 603 D N 0.667 121.079 120.400 0.020 0.000 2.133 603 D HA -0.177 4.464 4.640 0.003 0.000 0.195 603 D C 0.487 176.794 176.300 0.012 0.000 0.997 603 D CA 1.479 55.489 54.000 0.018 0.000 0.840 603 D CB -0.419 40.396 40.800 0.026 0.000 0.947 603 D HN 0.415 nan 8.370 nan 0.000 0.452 604 Q N 0.178 119.985 119.800 0.011 0.000 2.443 604 Q HA 0.263 4.605 4.340 0.003 0.000 0.258 604 Q C -1.766 174.238 176.000 0.007 0.000 0.967 604 Q CA -1.002 54.804 55.803 0.005 0.000 0.951 604 Q CB 0.817 29.553 28.738 -0.003 0.000 1.459 604 Q HN 0.029 nan 8.270 nan 0.000 0.415 605 D N 1.571 121.979 120.400 0.013 0.000 2.370 605 D HA 0.106 4.747 4.640 0.003 0.000 0.235 605 D C 1.272 177.576 176.300 0.007 0.000 1.228 605 D CA 0.429 54.443 54.000 0.024 0.000 0.884 605 D CB 0.388 41.217 40.800 0.048 0.000 1.201 605 D HN 0.695 nan 8.370 nan 0.000 0.456 606 G N -0.505 108.305 108.800 0.017 0.000 2.432 606 G HA2 -0.208 3.754 3.960 0.003 0.000 0.219 606 G HA3 -0.208 3.754 3.960 0.003 0.000 0.219 606 G C 1.447 176.329 174.900 -0.031 0.000 1.135 606 G CA 0.634 45.728 45.100 -0.009 0.000 0.767 606 G HN 0.371 nan 8.290 nan 0.000 0.550 607 V N 0.820 120.721 119.914 -0.021 0.000 2.343 607 V HA -0.187 3.934 4.120 0.003 0.000 0.247 607 V C 3.023 179.046 176.094 -0.118 0.000 1.051 607 V CA 2.197 64.432 62.300 -0.108 0.000 1.036 607 V CB -0.337 31.328 31.823 -0.263 0.000 0.654 607 V HN 0.502 nan 8.190 nan 0.000 0.451 608 S N -0.294 115.357 115.700 -0.081 0.000 2.382 608 S HA -0.176 4.295 4.470 0.003 0.000 0.228 608 S C 1.922 176.487 174.600 -0.059 0.000 1.027 608 S CA 1.849 60.008 58.200 -0.067 0.000 0.991 608 S CB -0.287 62.888 63.200 -0.041 0.000 0.823 608 S HN 0.448 nan 8.310 nan 0.000 0.469 609 L N 1.545 122.734 121.223 -0.055 0.000 2.027 609 L HA 0.129 4.471 4.340 0.003 0.000 0.206 609 L C 2.076 178.905 176.870 -0.068 0.000 1.074 609 L CA 1.706 56.511 54.840 -0.057 0.000 0.745 609 L CB -0.639 41.385 42.059 -0.058 0.000 0.898 609 L HN 0.395 nan 8.230 nan 0.000 0.433 610 I N -0.591 119.930 120.570 -0.081 0.000 2.163 610 I HA -0.316 3.855 4.170 0.003 0.000 0.243 610 I C 2.664 178.739 176.117 -0.071 0.000 1.085 610 I CA 1.397 62.644 61.300 -0.087 0.000 1.347 610 I CB -0.384 37.553 38.000 -0.106 0.000 1.044 610 I HN 0.270 nan 8.210 nan 0.000 0.408 611 R N 0.657 121.112 120.500 -0.075 0.000 2.096 611 R HA -0.127 4.214 4.340 0.003 0.000 0.235 611 R C 2.423 178.695 176.300 -0.047 0.000 1.127 611 R CA 1.429 57.492 56.100 -0.062 0.000 0.968 611 R CB -0.429 29.826 30.300 -0.075 0.000 0.861 611 R HN 0.379 nan 8.270 nan 0.000 0.440 612 A N 1.078 123.870 122.820 -0.047 0.000 1.969 612 A HA -0.100 4.222 4.320 0.003 0.000 0.218 612 A C 2.131 179.694 177.584 -0.035 0.000 1.169 612 A CA 1.033 53.048 52.037 -0.037 0.000 0.635 612 A CB -0.376 18.602 19.000 -0.037 0.000 0.810 612 A HN 0.172 nan 8.150 nan 0.000 0.445 613 L N -1.116 120.081 121.223 -0.042 0.000 2.093 613 L HA -0.109 4.233 4.340 0.003 0.000 0.208 613 L C 2.542 179.394 176.870 -0.031 0.000 1.085 613 L CA 0.751 55.568 54.840 -0.039 0.000 0.755 613 L CB -0.326 41.702 42.059 -0.053 0.000 0.904 613 L HN 0.194 nan 8.230 nan 0.000 0.435 614 R N 0.047 120.528 120.500 -0.032 0.000 2.236 614 R HA 0.003 4.345 4.340 0.003 0.000 0.208 614 R C 2.151 178.441 176.300 -0.017 0.000 1.036 614 R CA 0.688 56.775 56.100 -0.022 0.000 1.001 614 R CB -0.430 29.857 30.300 -0.021 0.000 0.896 614 R HN 0.378 nan 8.270 nan 0.000 0.464 615 R N 0.286 120.774 120.500 -0.019 0.000 2.153 615 R HA 0.008 4.349 4.340 0.003 0.000 0.218 615 R C 0.343 176.636 176.300 -0.012 0.000 1.072 615 R CA 0.372 56.464 56.100 -0.015 0.000 0.990 615 R CB 0.046 30.336 30.300 -0.017 0.000 0.889 615 R HN 0.062 nan 8.270 nan 0.000 0.452 616 D N 0.146 120.538 120.400 -0.013 0.000 2.295 616 D HA -0.008 4.633 4.640 0.003 0.000 0.248 616 D C 0.712 177.008 176.300 -0.006 0.000 1.154 616 D CA 0.156 54.151 54.000 -0.009 0.000 0.857 616 D CB 1.719 42.513 40.800 -0.010 0.000 1.117 616 D HN -0.106 nan 8.370 nan 0.000 0.468 617 S N 4.188 119.885 115.700 -0.004 0.000 2.402 617 S HA -0.187 4.284 4.470 0.003 0.000 0.233 617 S C 1.688 176.288 174.600 0.000 0.000 1.030 617 S CA 1.172 59.371 58.200 -0.002 0.000 1.003 617 S CB 0.045 63.245 63.200 -0.001 0.000 0.813 617 S HN 0.532 nan 8.310 nan 0.000 0.477 618 R N 0.014 120.515 120.500 0.001 0.000 2.148 618 R HA -0.021 4.320 4.340 0.003 0.000 0.227 618 R C 1.750 178.054 176.300 0.007 0.000 1.103 618 R CA 1.622 57.725 56.100 0.005 0.000 0.983 618 R CB -0.411 29.894 30.300 0.007 0.000 0.874 618 R HN 0.669 nan 8.270 nan 0.000 0.451 619 T N -3.257 111.298 114.554 0.002 0.000 3.132 619 T HA 0.198 4.549 4.350 0.003 0.000 0.274 619 T C 1.335 176.030 174.700 -0.008 0.000 1.011 619 T CA -0.507 61.593 62.100 -0.001 0.000 0.899 619 T CB 0.412 69.276 68.868 -0.007 0.000 1.089 619 T HN 0.041 nan 8.240 nan 0.000 0.543 620 R N 1.375 121.871 120.500 -0.006 0.000 2.152 620 R HA -0.053 4.288 4.340 0.003 0.000 0.232 620 R C 0.356 176.653 176.300 -0.006 0.000 1.117 620 R CA 1.556 57.652 56.100 -0.007 0.000 0.981 620 R CB -0.055 30.242 30.300 -0.004 0.000 0.870 620 R HN 0.253 nan 8.270 nan 0.000 0.451 621 D N 0.043 120.442 120.400 -0.002 0.000 2.369 621 D HA 0.020 4.661 4.640 0.003 0.000 0.211 621 D C -0.311 175.989 176.300 -0.000 0.000 1.077 621 D CA -0.149 53.852 54.000 0.001 0.000 0.842 621 D CB 0.202 41.005 40.800 0.006 0.000 0.947 621 D HN 0.064 nan 8.370 nan 0.000 0.509 622 L N 1.583 122.802 121.223 -0.005 0.000 2.462 622 L HA 0.296 4.638 4.340 0.003 0.000 0.272 622 L C 0.142 176.996 176.870 -0.028 0.000 1.166 622 L CA -0.628 54.207 54.840 -0.008 0.000 0.880 622 L CB 0.084 42.136 42.059 -0.012 0.000 1.142 622 L HN -0.029 nan 8.230 nan 0.000 0.473 623 A N 6.962 129.767 122.820 -0.026 0.000 2.477 623 A HA 0.478 4.800 4.320 0.003 0.000 0.246 623 A C -0.139 177.394 177.584 -0.085 0.000 1.078 623 A CA -0.011 51.998 52.037 -0.046 0.000 0.770 623 A CB -0.260 18.719 19.000 -0.035 0.000 1.011 623 A HN 0.743 nan 8.150 nan 0.000 0.494 624 I N 2.331 122.833 120.570 -0.112 0.000 2.545 624 I HA 0.399 4.570 4.170 0.003 0.000 0.292 624 I C -0.970 175.022 176.117 -0.208 0.000 1.040 624 I CA -0.776 60.426 61.300 -0.163 0.000 1.068 624 I CB 2.311 40.205 38.000 -0.176 0.000 1.251 624 I HN 0.297 nan 8.210 nan 0.000 0.424 625 V N 6.512 126.292 119.914 -0.224 0.000 2.483 625 V HA 0.326 4.448 4.120 0.003 0.000 0.297 625 V C -0.049 175.883 176.094 -0.271 0.000 1.027 625 V CA -0.706 61.449 62.300 -0.241 0.000 0.855 625 V CB 2.181 33.897 31.823 -0.179 0.000 0.995 625 V HN 0.386 nan 8.190 nan 0.000 0.424 626 V N 5.759 125.444 119.914 -0.382 0.000 2.583 626 V HA 0.377 4.498 4.120 0.003 0.000 0.287 626 V C -0.050 175.964 176.094 -0.133 0.000 1.051 626 V CA -0.122 61.991 62.300 -0.312 0.000 1.010 626 V CB 1.789 33.301 31.823 -0.520 0.000 0.988 626 V HN 0.617 nan 8.190 nan 0.000 0.478 627 V N 4.455 124.324 119.914 -0.076 0.000 2.385 627 V HA 0.557 4.679 4.120 0.003 0.000 0.277 627 V C -0.249 175.846 176.094 0.002 0.000 1.012 627 V CA -0.032 62.251 62.300 -0.028 0.000 0.832 627 V CB 1.289 33.083 31.823 -0.048 0.000 1.028 627 V HN 0.880 nan 8.190 nan 0.000 0.436 628 S N 2.402 118.127 115.700 0.041 0.000 2.550 628 S HA 0.754 5.225 4.470 0.003 0.000 0.270 628 S C 1.161 175.796 174.600 0.058 0.000 1.145 628 S CA 0.336 58.569 58.200 0.054 0.000 0.852 628 S CB 2.081 65.332 63.200 0.084 0.000 1.119 628 S HN 1.033 nan 8.310 nan 0.000 0.465 629 A N 3.313 126.159 122.820 0.044 0.000 1.893 629 A HA -0.187 4.135 4.320 0.003 0.000 0.222 629 A C 0.700 178.306 177.584 0.037 0.000 1.309 629 A CA 2.597 54.654 52.037 0.034 0.000 0.681 629 A CB -1.032 17.985 19.000 0.028 0.000 0.842 629 A HN 0.831 nan 8.150 nan 0.000 0.468 630 N N -1.503 117.223 118.700 0.043 0.000 2.886 630 N HA 0.578 5.319 4.740 0.003 0.000 0.285 630 N C 0.558 176.099 175.510 0.052 0.000 1.706 630 N CA 0.505 53.572 53.050 0.029 0.000 0.904 630 N CB 1.088 39.576 38.487 0.002 0.000 1.224 630 N HN 0.446 nan 8.380 nan 0.000 0.488 631 A N 1.299 124.181 122.820 0.103 0.000 1.883 631 A HA -0.270 4.052 4.320 0.003 0.000 0.217 631 A C 2.224 179.876 177.584 0.114 0.000 1.186 631 A CA 1.629 53.794 52.037 0.213 0.000 0.624 631 A CB -0.326 18.828 19.000 0.256 0.000 0.822 631 A HN 0.632 nan 8.150 nan 0.000 0.444 632 R N 0.607 121.120 120.500 0.021 0.000 2.083 632 R HA -0.200 4.141 4.340 0.003 0.000 0.237 632 R C 1.923 178.097 176.300 -0.210 0.000 1.137 632 R CA 1.913 57.954 56.100 -0.098 0.000 0.951 632 R CB -0.833 29.432 30.300 -0.058 0.000 0.851 632 R HN 0.721 nan 8.270 nan 0.000 0.434 633 E N 0.646 120.752 120.200 -0.158 0.000 2.347 633 E HA -0.022 4.330 4.350 0.003 0.000 0.196 633 E C 1.978 178.391 176.600 -0.311 0.000 1.008 633 E CA 0.874 57.152 56.400 -0.204 0.000 0.852 633 E CB -0.139 29.481 29.700 -0.134 0.000 0.783 633 E HN 0.503 nan 8.360 nan 0.000 0.505 634 G N 1.695 110.332 108.800 -0.271 0.000 2.404 634 G HA2 -0.329 3.632 3.960 0.003 0.000 0.215 634 G HA3 -0.329 3.632 3.960 0.003 0.000 0.215 634 G C 1.481 175.906 174.900 -0.791 0.000 1.174 634 G CA 0.753 45.645 45.100 -0.347 0.000 0.780 634 G HN 0.433 nan 8.290 nan 0.000 0.537 635 E N -0.195 119.427 120.200 -0.963 0.000 2.077 635 E HA -0.093 4.258 4.350 0.003 0.000 0.193 635 E C 1.846 177.968 176.600 -0.798 0.000 0.989 635 E CA 0.597 56.116 56.400 -1.468 0.000 0.800 635 E CB -0.156 28.366 29.700 -1.963 0.000 0.746 635 E HN 0.274 nan 8.360 nan 0.000 0.452 636 L N 1.230 122.104 121.223 -0.582 0.000 2.650 636 L HA 0.065 4.406 4.340 0.003 0.000 0.235 636 L C 1.679 178.325 176.870 -0.373 0.000 1.149 636 L CA 1.103 55.716 54.840 -0.378 0.000 0.887 636 L CB -0.155 41.741 42.059 -0.271 0.000 1.021 636 L HN 0.196 nan 8.230 nan 0.000 0.441 637 E N 0.189 120.023 120.200 -0.610 0.000 2.481 637 E HA 0.086 4.437 4.350 0.003 0.000 0.198 637 E C -0.212 176.129 176.600 -0.432 0.000 1.027 637 E CA 0.019 56.077 56.400 -0.570 0.000 0.900 637 E CB 0.448 29.750 29.700 -0.662 0.000 0.993 637 E HN 0.419 nan 8.360 nan 0.000 0.482 638 F N -1.527 118.382 119.950 -0.068 0.000 3.015 638 F HA 0.360 4.888 4.527 0.002 0.000 0.415 638 F C 0.148 175.940 175.800 -0.014 0.000 1.185 638 F CA -1.128 56.856 58.000 -0.027 0.000 1.188 638 F CB -0.534 38.467 39.000 0.000 0.000 2.558 638 F HN -0.230 nan 8.300 nan 0.000 0.587 639 N N 2.328 121.163 118.700 0.225 0.000 3.644 639 N HA -0.432 4.310 4.740 0.003 0.000 0.220 639 N C 1.519 177.139 175.510 0.184 0.000 0.167 639 N CA 4.517 57.658 53.050 0.151 0.000 3.334 639 N CB -1.236 37.322 38.487 0.117 0.000 1.186 639 N HN 1.501 nan 8.380 nan 0.000 0.301 640 S N -1.636 114.240 115.700 0.293 0.000 2.409 640 S HA -0.428 4.044 4.470 0.003 0.000 0.235 640 S C 1.422 176.179 174.600 0.261 0.000 1.289 640 S CA 2.912 61.322 58.200 0.349 0.000 1.702 640 S CB -1.592 61.864 63.200 0.427 0.000 2.277 640 S HN 0.832 nan 8.310 nan 0.000 0.660 641 Q N 3.116 123.014 119.800 0.163 0.000 2.045 641 Q HA 0.026 4.367 4.340 0.003 0.000 0.206 641 Q C -0.260 175.807 176.000 0.113 0.000 0.991 641 Q CA 2.878 58.759 55.803 0.130 0.000 0.851 641 Q CB -1.190 27.595 28.738 0.079 0.000 0.911 641 Q HN 0.733 nan 8.270 nan 0.000 0.418 642 P HA -0.135 nan 4.420 nan 0.000 0.221 642 P C 0.713 178.046 177.300 0.054 0.000 1.145 642 P CA 0.857 63.991 63.100 0.057 0.000 0.795 642 P CB 0.039 31.763 31.700 0.039 0.000 0.775 643 L N -0.204 121.065 121.223 0.077 0.000 2.362 643 L HA 0.085 4.426 4.340 0.003 0.000 0.219 643 L C 1.496 178.393 176.870 0.045 0.000 1.134 643 L CA 1.022 55.894 54.840 0.053 0.000 0.807 643 L CB -1.615 40.491 42.059 0.079 0.000 0.927 643 L HN 0.043 nan 8.230 nan 0.000 0.447 644 A N -0.510 122.358 122.820 0.080 0.000 2.687 644 A HA -0.150 4.172 4.320 0.003 0.000 0.299 644 A C 0.602 178.200 177.584 0.024 0.000 1.497 644 A CA 0.621 52.695 52.037 0.062 0.000 0.751 644 A CB -2.381 16.638 19.000 0.032 0.000 1.048 644 A HN 0.456 nan 8.150 nan 0.000 0.464 645 V N -1.267 118.661 119.914 0.023 0.000 2.583 645 V HA 0.637 4.759 4.120 0.003 0.000 0.287 645 V C 1.265 177.317 176.094 -0.071 0.000 1.051 645 V CA 0.616 62.828 62.300 -0.146 0.000 1.010 645 V CB 1.332 32.854 31.823 -0.501 0.000 0.988 645 V HN 0.871 nan 8.190 nan 0.000 0.478 646 S N 3.523 119.166 115.700 -0.094 0.000 2.368 646 S HA 0.016 4.488 4.470 0.003 0.000 0.224 646 S C 0.763 175.363 174.600 0.001 0.000 1.029 646 S CA 1.486 59.670 58.200 -0.026 0.000 0.988 646 S CB -0.218 62.961 63.200 -0.035 0.000 0.838 646 S HN 1.004 nan 8.310 nan 0.000 0.462 647 T N 0.093 114.589 114.554 -0.098 0.000 2.932 647 T HA 0.405 4.756 4.350 0.003 0.000 0.318 647 T C -1.963 172.653 174.700 -0.140 0.000 1.265 647 T CA -0.647 61.451 62.100 -0.002 0.000 1.036 647 T CB 1.126 70.001 68.868 0.012 0.000 1.209 647 T HN 0.268 nan 8.240 nan 0.000 0.484 648 W N 2.629 123.933 121.300 0.007 0.000 2.363 648 W HA 0.643 5.304 4.660 0.002 0.000 0.314 648 W C -0.702 175.818 176.519 0.001 0.000 0.994 648 W CA -0.797 56.552 57.345 0.008 0.000 1.449 648 W CB 0.441 29.909 29.460 0.013 0.000 1.248 648 W HN 0.299 nan 8.180 nan 0.000 0.409 649 L N 2.817 124.121 121.223 0.134 0.000 2.322 649 L HA 0.480 4.822 4.340 0.003 0.000 0.279 649 L C 0.530 177.449 176.870 0.081 0.000 1.036 649 L CA -0.975 53.917 54.840 0.086 0.000 0.807 649 L CB 1.452 43.530 42.059 0.031 0.000 1.226 649 L HN 0.282 nan 8.230 nan 0.000 0.433 650 E N 1.723 121.963 120.200 0.067 0.000 2.280 650 E HA 0.387 4.739 4.350 0.003 0.000 0.261 650 E C -0.930 175.690 176.600 0.033 0.000 1.088 650 E CA -0.600 55.832 56.400 0.053 0.000 0.915 650 E CB 1.302 31.028 29.700 0.043 0.000 1.141 650 E HN 0.362 nan 8.360 nan 0.000 0.433 651 K N 1.783 122.199 120.400 0.028 0.000 2.259 651 K HA 0.385 4.706 4.320 0.003 0.000 0.252 651 K C -2.290 174.320 176.600 0.017 0.000 0.936 651 K CA -1.900 54.398 56.287 0.019 0.000 0.810 651 K CB 1.216 33.726 32.500 0.017 0.000 1.143 651 K HN 0.426 nan 8.250 nan 0.000 0.427 652 P HA 0.023 nan 4.420 nan 0.000 0.266 652 P C -0.453 176.855 177.300 0.014 0.000 1.193 652 P CA 0.130 63.237 63.100 0.012 0.000 0.770 652 P CB 0.475 32.181 31.700 0.011 0.000 0.836 653 I N 2.021 122.598 120.570 0.011 0.000 2.471 653 I HA 0.033 4.205 4.170 0.003 0.000 0.286 653 I C 1.014 177.140 176.117 0.014 0.000 1.079 653 I CA -0.053 61.254 61.300 0.011 0.000 1.398 653 I CB 0.151 38.154 38.000 0.005 0.000 1.403 653 I HN 0.304 nan 8.210 nan 0.000 0.530 654 D N 6.810 127.220 120.400 0.017 0.000 2.365 654 D HA -0.002 4.640 4.640 0.003 0.000 0.237 654 D C 0.960 177.273 176.300 0.022 0.000 1.190 654 D CA 0.094 54.107 54.000 0.020 0.000 0.867 654 D CB 0.913 41.727 40.800 0.024 0.000 1.050 654 D HN 0.607 nan 8.370 nan 0.000 0.491 655 E N 3.308 123.522 120.200 0.023 0.000 2.085 655 E HA -0.223 4.129 4.350 0.003 0.000 0.194 655 E C 1.108 177.732 176.600 0.040 0.000 0.994 655 E CA 1.019 57.436 56.400 0.029 0.000 0.801 655 E CB 0.301 30.019 29.700 0.030 0.000 0.743 655 E HN 0.469 nan 8.360 nan 0.000 0.453 656 N N 0.542 119.267 118.700 0.041 0.000 2.142 656 N HA -0.158 4.583 4.740 0.003 0.000 0.186 656 N C 1.924 177.467 175.510 0.056 0.000 1.023 656 N CA 0.715 53.796 53.050 0.052 0.000 0.852 656 N CB -0.369 38.144 38.487 0.043 0.000 0.998 656 N HN 0.177 nan 8.380 nan 0.000 0.424 657 L N 1.413 122.662 121.223 0.043 0.000 2.083 657 L HA -0.026 4.316 4.340 0.003 0.000 0.209 657 L C 2.108 179.000 176.870 0.036 0.000 1.083 657 L CA 1.041 55.907 54.840 0.042 0.000 0.752 657 L CB -0.889 41.191 42.059 0.036 0.000 0.899 657 L HN 0.061 nan 8.230 nan 0.000 0.433 658 L N -0.588 120.649 121.223 0.024 0.000 1.970 658 L HA -0.222 4.120 4.340 0.003 0.000 0.212 658 L C 2.395 179.265 176.870 -0.001 0.000 1.071 658 L CA 1.899 56.736 54.840 -0.004 0.000 0.751 658 L CB -0.716 41.335 42.059 -0.013 0.000 0.889 658 L HN 0.210 nan 8.230 nan 0.000 0.432 659 I N -0.398 120.204 120.570 0.054 0.000 2.163 659 I HA -0.312 3.860 4.170 0.003 0.000 0.243 659 I C 2.626 178.843 176.117 0.167 0.000 1.085 659 I CA 1.600 62.976 61.300 0.127 0.000 1.347 659 I CB -1.367 36.750 38.000 0.194 0.000 1.044 659 I HN 0.339 nan 8.210 nan 0.000 0.408 660 L N 0.145 121.465 121.223 0.163 0.000 2.046 660 L HA -0.194 4.148 4.340 0.003 0.000 0.208 660 L C 2.600 179.551 176.870 0.136 0.000 1.077 660 L CA 1.260 56.209 54.840 0.181 0.000 0.747 660 L CB -0.659 41.471 42.059 0.119 0.000 0.896 660 L HN 0.177 nan 8.230 nan 0.000 0.432 661 S N 0.033 115.774 115.700 0.069 0.000 2.383 661 S HA -0.080 4.391 4.470 0.003 0.000 0.227 661 S C 1.999 176.602 174.600 0.006 0.000 1.026 661 S CA 1.000 59.221 58.200 0.035 0.000 0.981 661 S CB -0.256 62.948 63.200 0.007 0.000 0.818 661 S HN 0.272 nan 8.310 nan 0.000 0.472 662 L N 0.535 121.725 121.223 -0.055 0.000 2.017 662 L HA -0.150 4.191 4.340 0.003 0.000 0.208 662 L C 2.414 179.281 176.870 -0.006 0.000 1.073 662 L CA 1.550 56.291 54.840 -0.165 0.000 0.745 662 L CB -0.618 41.142 42.059 -0.498 0.000 0.894 662 L HN 0.381 nan 8.230 nan 0.000 0.432 663 H N -1.290 117.898 119.070 0.197 0.000 2.387 663 H HA -0.176 4.381 4.556 0.002 0.000 0.299 663 H C 2.421 177.814 175.328 0.109 0.000 1.090 663 H CA 1.144 57.323 56.048 0.218 0.000 1.332 663 H CB 0.176 30.050 29.762 0.186 0.000 1.386 663 H HN 0.068 nan 8.280 nan 0.000 0.516 664 R N 0.658 121.276 120.500 0.196 0.000 2.070 664 R HA -0.094 4.247 4.340 0.003 0.000 0.232 664 R C 2.490 178.838 176.300 0.080 0.000 1.138 664 R CA 1.385 57.554 56.100 0.114 0.000 0.936 664 R CB -0.733 29.617 30.300 0.084 0.000 0.839 664 R HN 0.329 nan 8.270 nan 0.000 0.429 665 A N 0.445 123.295 122.820 0.050 0.000 1.917 665 A HA -0.177 4.144 4.320 0.003 0.000 0.219 665 A C 2.220 179.823 177.584 0.032 0.000 1.182 665 A CA 1.884 53.933 52.037 0.020 0.000 0.633 665 A CB -0.789 18.197 19.000 -0.024 0.000 0.819 665 A HN 0.377 nan 8.150 nan 0.000 0.448 666 I N -0.346 120.258 120.570 0.057 0.000 2.614 666 I HA -0.177 3.995 4.170 0.003 0.000 0.258 666 I C 1.356 177.520 176.117 0.078 0.000 1.189 666 I CA 1.089 62.434 61.300 0.074 0.000 1.462 666 I CB -0.305 37.772 38.000 0.128 0.000 1.092 666 I HN 0.268 nan 8.210 nan 0.000 0.442 667 D N 0.210 120.659 120.400 0.082 0.000 2.262 667 D HA 0.016 4.658 4.640 0.003 0.000 0.212 667 D C 0.867 177.194 176.300 0.046 0.000 0.964 667 D CA 0.490 54.529 54.000 0.065 0.000 0.875 667 D CB -0.146 40.694 40.800 0.068 0.000 0.996 667 D HN 0.242 nan 8.370 nan 0.000 0.497 670 A N 0.000 122.837 122.820 0.028 0.000 2.254 670 A HA 0.000 4.322 4.320 0.003 0.000 0.244 670 A CA 0.000 52.054 52.037 0.028 0.000 0.836 670 A CB 0.000 19.014 19.000 0.024 0.000 0.831 670 A HN 0.000 nan 8.150 nan 0.000 0.486