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 2dgx_1_A DATA FIRST_RESID 546 DATA SEQUENCE GSSGSSGNGA DVQVSNIDYR LSRKELQQLL QEAFARHGKV KSVELSPHTD DATA SEQUENCE YQLKAVVQME NLQDAIGAVN SLHRYKIGSK KILVSLATGA SGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 546 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 546 G C 0.000 174.895 174.900 -0.008 0.000 0.946 546 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 547 S N 1.603 117.297 115.700 -0.009 0.000 2.404 547 S HA 0.223 4.687 4.470 -0.009 0.000 0.309 547 S C -0.511 174.083 174.600 -0.009 0.000 1.076 547 S CA -0.235 57.959 58.200 -0.009 0.000 1.095 547 S CB 0.657 63.851 63.200 -0.011 0.000 0.972 547 S HN -0.149 8.155 8.310 -0.009 0.000 0.484 548 S N 5.613 121.308 115.700 -0.008 0.000 2.530 548 S HA 0.152 4.617 4.470 -0.007 0.000 0.322 548 S C 0.215 174.810 174.600 -0.008 0.000 1.085 548 S CA -0.307 57.889 58.200 -0.007 0.000 1.096 548 S CB 1.142 64.338 63.200 -0.006 0.000 0.988 548 S HN 0.076 8.381 8.310 -0.008 0.000 0.466 549 G N 4.226 113.021 108.800 -0.008 0.000 2.670 549 G HA2 -0.079 3.874 3.960 -0.012 0.000 0.233 549 G HA3 -0.079 3.876 3.960 -0.009 0.000 0.233 549 G C -0.186 174.708 174.900 -0.010 0.000 1.251 549 G CA -0.410 44.684 45.100 -0.010 0.000 0.849 549 G HN 0.271 8.557 8.290 -0.008 0.000 0.588 550 S N 0.640 116.333 115.700 -0.012 0.000 2.549 550 S HA -0.226 4.238 4.470 -0.010 0.000 0.278 550 S C -0.277 174.318 174.600 -0.009 0.000 1.344 550 S CA 1.248 59.441 58.200 -0.011 0.000 1.025 550 S CB 0.344 63.536 63.200 -0.014 0.000 0.851 550 S HN 0.306 8.607 8.310 -0.014 0.000 0.530 551 S N 3.132 118.827 115.700 -0.008 0.000 2.706 551 S HA 0.186 4.653 4.470 -0.006 0.000 0.270 551 S C 0.010 174.606 174.600 -0.005 0.000 1.163 551 S CA 0.749 58.945 58.200 -0.006 0.000 1.042 551 S CB 1.889 65.086 63.200 -0.005 0.000 1.079 551 S HN 0.213 8.518 8.310 -0.008 0.000 0.474 552 G N 7.597 116.394 108.800 -0.005 0.000 3.047 552 G HA2 -0.324 3.634 3.960 -0.004 0.000 0.203 552 G HA3 -0.324 3.633 3.960 -0.004 0.000 0.203 552 G C -2.231 172.666 174.900 -0.005 0.000 1.444 552 G CA 0.040 45.138 45.100 -0.005 0.000 1.020 552 G HN 0.755 9.042 8.290 -0.006 0.000 0.563 553 N N 1.287 119.984 118.700 -0.006 0.000 2.312 553 N HA 0.250 4.987 4.740 -0.005 0.000 0.296 553 N C -0.903 174.602 175.510 -0.008 0.000 1.193 553 N CA -0.908 52.139 53.050 -0.006 0.000 0.773 553 N CB 2.176 40.660 38.487 -0.005 0.000 1.435 553 N HN -0.381 7.944 8.380 -0.006 0.052 0.484 554 G N -2.073 106.722 108.800 -0.008 0.000 2.462 554 G HA2 -0.189 3.765 3.960 -0.011 0.000 0.685 554 G HA3 -0.189 3.763 3.960 -0.014 0.000 0.685 554 G C -2.623 172.268 174.900 -0.014 0.000 1.295 554 G CA -0.496 44.596 45.100 -0.012 0.000 0.941 554 G HN -0.041 8.245 8.290 -0.006 0.000 0.554 555 A N 0.723 123.531 122.820 -0.022 0.000 2.381 555 A HA 0.448 4.757 4.320 -0.019 0.000 0.299 555 A C -2.383 175.175 177.584 -0.044 0.000 1.049 555 A CA -0.469 51.553 52.037 -0.025 0.000 0.715 555 A CB 2.972 21.960 19.000 -0.019 0.000 1.222 555 A HN -0.058 8.077 8.150 -0.025 0.000 0.428 556 D N 4.956 125.333 120.400 -0.039 0.000 2.381 556 D HA 0.549 5.339 4.640 -0.073 -0.193 0.235 556 D C -1.246 175.024 176.300 -0.050 0.000 1.068 556 D CA -1.090 52.879 54.000 -0.051 0.000 0.832 556 D CB 1.474 42.255 40.800 -0.032 0.000 1.101 556 D HN 0.172 8.526 8.370 -0.027 0.000 0.515 557 V N 3.432 123.290 119.914 -0.093 0.000 2.318 557 V HA -0.022 4.094 4.120 -0.006 0.000 0.271 557 V C -0.988 175.091 176.094 -0.025 0.000 1.030 557 V CA -0.743 61.520 62.300 -0.062 0.000 0.844 557 V CB 0.189 31.915 31.823 -0.160 0.000 1.015 557 V HN 0.202 8.205 8.190 -0.144 0.100 0.460 558 Q N 7.875 127.688 119.800 0.022 0.000 2.296 558 Q HA 0.091 4.446 4.340 0.026 0.000 0.263 558 Q C -1.067 174.986 176.000 0.088 0.000 1.026 558 Q CA -0.256 55.571 55.803 0.041 0.000 0.912 558 Q CB 0.285 29.043 28.738 0.035 0.000 1.198 558 Q HN 0.741 8.946 8.270 0.023 0.078 0.407 559 V N 7.240 127.212 119.914 0.097 0.000 2.435 559 V HA 0.293 4.673 4.120 0.173 -0.156 0.290 559 V C -1.189 174.969 176.094 0.106 0.000 1.030 559 V CA -0.951 61.433 62.300 0.141 0.000 0.881 559 V CB 1.576 33.507 31.823 0.179 0.000 0.983 559 V HN 0.934 9.063 8.190 0.069 0.103 0.445 560 S N 5.642 121.408 115.700 0.109 0.000 2.667 560 S HA 0.467 4.976 4.470 0.065 0.000 0.292 560 S C -1.044 173.604 174.600 0.080 0.000 1.126 560 S CA -1.845 56.403 58.200 0.079 0.000 0.881 560 S CB 3.469 66.708 63.200 0.064 0.000 1.132 560 S HN 0.447 8.836 8.310 0.133 0.000 0.492 561 N N -0.339 118.399 118.700 0.063 0.000 2.754 561 N HA -0.359 4.421 4.740 0.068 0.000 0.248 561 N C -1.122 174.431 175.510 0.072 0.000 1.093 561 N CA 1.195 54.284 53.050 0.065 0.000 0.699 561 N CB -0.227 38.292 38.487 0.054 0.000 1.016 561 N HN 0.604 9.013 8.380 0.049 0.000 0.552 562 I N -1.986 118.634 120.570 0.083 0.000 2.416 562 I HA -0.060 4.148 4.170 0.063 0.000 0.288 562 I C -0.834 175.354 176.117 0.118 0.000 1.051 562 I CA -0.166 61.185 61.300 0.085 0.000 1.375 562 I CB 0.539 38.593 38.000 0.089 0.000 1.407 562 I HN -0.861 7.396 8.210 0.078 0.000 0.516 563 D N 8.076 128.528 120.400 0.087 0.000 2.376 563 D HA -0.208 4.546 4.640 0.190 0.000 0.278 563 D C 1.109 177.481 176.300 0.119 0.000 1.384 563 D CA 0.122 54.187 54.000 0.109 0.000 1.033 563 D CB -0.337 40.471 40.800 0.013 0.000 1.102 563 D HN 0.321 8.716 8.370 0.041 0.000 0.530 564 Y N 5.332 125.650 120.300 0.031 0.000 2.256 564 Y HA -0.364 4.200 4.550 0.024 0.000 0.288 564 Y C 0.067 175.980 175.900 0.023 0.000 1.155 564 Y CA 1.434 59.551 58.100 0.028 0.000 1.203 564 Y CB -0.878 37.601 38.460 0.033 0.000 0.980 564 Y HN -0.321 8.321 8.280 0.604 0.000 0.530 565 R N -2.478 117.501 120.500 -0.869 0.000 2.140 565 R HA -0.391 3.365 4.340 -0.973 0.000 0.250 565 R C 0.713 176.831 176.300 -0.303 0.000 1.150 565 R CA 2.171 57.839 56.100 -0.719 0.000 0.966 565 R CB -0.243 29.777 30.300 -0.467 0.000 0.869 565 R HN -0.700 7.254 8.270 -0.747 -0.132 0.445 566 L N -0.804 120.315 121.223 -0.174 0.000 2.439 566 L HA -0.054 4.232 4.340 -0.091 0.000 0.269 566 L C -0.375 176.461 176.870 -0.056 0.000 1.179 566 L CA -0.011 54.775 54.840 -0.090 0.000 0.828 566 L CB 0.451 42.476 42.059 -0.055 0.000 1.106 566 L HN -0.764 7.360 8.230 -0.157 0.011 0.467 567 S N 1.138 116.815 115.700 -0.038 0.000 2.573 567 S HA -0.105 4.355 4.470 -0.017 0.000 0.277 567 S C 1.163 175.764 174.600 0.002 0.000 1.346 567 S CA 0.435 58.625 58.200 -0.016 0.000 1.034 567 S CB 1.065 64.257 63.200 -0.013 0.000 0.879 567 S HN 0.103 8.388 8.310 -0.041 0.000 0.528 568 R N 3.148 123.655 120.500 0.012 0.000 2.120 568 R HA -0.325 4.032 4.340 0.030 0.000 0.234 568 R C 2.252 178.564 176.300 0.019 0.000 1.123 568 R CA 3.702 59.815 56.100 0.022 0.000 0.975 568 R CB -0.146 30.168 30.300 0.022 0.000 0.866 568 R HN 0.618 8.895 8.270 0.011 0.000 0.446 569 K N -0.573 119.835 120.400 0.013 0.000 2.167 569 K HA -0.187 4.142 4.320 0.016 0.000 0.203 569 K C 2.108 178.717 176.600 0.015 0.000 1.052 569 K CA 2.562 58.857 56.287 0.013 0.000 0.956 569 K CB -0.219 32.286 32.500 0.009 0.000 0.735 569 K HN 0.042 8.277 8.250 0.009 0.020 0.451 570 E N -2.238 117.967 120.200 0.010 0.000 2.285 570 E HA -0.158 4.463 4.350 0.011 -0.264 0.194 570 E C 1.771 178.381 176.600 0.017 0.000 0.997 570 E CA 1.947 58.352 56.400 0.009 0.000 0.845 570 E CB -0.557 29.141 29.700 -0.004 0.000 0.782 570 E HN 0.070 8.312 8.360 0.006 0.121 0.491 571 L N -1.170 120.067 121.223 0.023 0.000 2.187 571 L HA -0.116 4.243 4.340 0.031 0.000 0.197 571 L C 1.649 178.554 176.870 0.058 0.000 1.090 571 L CA 2.729 57.591 54.840 0.037 0.000 0.781 571 L CB 0.106 42.188 42.059 0.039 0.000 0.956 571 L HN -0.383 7.711 8.230 0.020 0.148 0.463 572 Q N -2.221 117.609 119.800 0.051 0.000 2.325 572 Q HA -0.435 3.943 4.340 0.064 0.000 0.211 572 Q C 2.194 178.230 176.000 0.060 0.000 0.988 572 Q CA 2.908 58.743 55.803 0.053 0.000 0.887 572 Q CB -1.233 27.526 28.738 0.035 0.000 0.915 572 Q HN 0.034 8.329 8.270 0.041 0.000 0.440 573 Q N -0.882 118.950 119.800 0.054 0.000 2.165 573 Q HA -0.136 4.235 4.340 0.053 0.000 0.197 573 Q C 1.798 177.843 176.000 0.075 0.000 0.952 573 Q CA 2.238 58.074 55.803 0.054 0.000 0.848 573 Q CB -0.323 28.437 28.738 0.038 0.000 0.931 573 Q HN -0.530 7.714 8.270 0.045 0.052 0.470 574 L N 0.396 121.666 121.223 0.078 0.000 2.027 574 L HA -0.266 4.132 4.340 0.096 0.000 0.206 574 L C 2.553 179.523 176.870 0.167 0.000 1.074 574 L CA 2.713 57.615 54.840 0.103 0.000 0.745 574 L CB -0.213 41.888 42.059 0.070 0.000 0.898 574 L HN -0.850 7.336 8.230 0.062 0.082 0.433 575 L N -3.096 118.237 121.223 0.183 0.000 1.989 575 L HA -0.522 4.019 4.340 0.335 0.000 0.211 575 L C 1.835 178.921 176.870 0.361 0.000 1.071 575 L CA 3.360 58.378 54.840 0.297 0.000 0.749 575 L CB -0.681 41.544 42.059 0.277 0.000 0.890 575 L HN 0.482 8.796 8.230 0.139 0.000 0.431 576 Q N -1.488 118.449 119.800 0.229 0.000 2.181 576 Q HA -0.463 4.010 4.340 0.222 0.000 0.205 576 Q C 2.248 178.352 176.000 0.174 0.000 0.980 576 Q CA 3.150 59.066 55.803 0.189 0.000 0.862 576 Q CB -0.396 28.401 28.738 0.098 0.000 0.905 576 Q HN -0.403 7.968 8.270 0.168 0.000 0.429 577 E N -0.282 119.998 120.200 0.134 0.000 2.031 577 E HA -0.377 4.008 4.350 0.058 0.000 0.193 577 E C 2.127 178.750 176.600 0.038 0.000 0.994 577 E CA 2.747 59.193 56.400 0.077 0.000 0.800 577 E CB -0.192 29.549 29.700 0.067 0.000 0.752 577 E HN -0.583 7.743 8.360 0.138 0.116 0.447 578 A N -0.056 122.789 122.820 0.043 0.000 1.859 578 A HA -0.322 3.855 4.320 -0.239 0.000 0.217 578 A C 2.164 179.639 177.584 -0.182 0.000 1.198 578 A CA 3.099 55.049 52.037 -0.145 0.000 0.629 578 A CB -0.516 18.384 19.000 -0.168 0.000 0.830 578 A HN -0.413 7.814 8.150 0.128 0.000 0.446 579 F N -2.332 117.633 119.950 0.024 0.000 2.154 579 F HA -0.407 4.264 4.527 0.241 0.000 0.301 579 F C 2.128 177.946 175.800 0.030 0.000 1.087 579 F CA 3.605 61.662 58.000 0.095 0.000 1.274 579 F CB -0.544 38.514 39.000 0.097 0.000 1.009 579 F HN -0.498 7.941 8.300 0.230 0.000 0.485 580 A N -2.351 120.567 122.820 0.162 0.000 1.933 580 A HA -0.186 4.301 4.320 0.107 -0.103 0.218 580 A C 1.035 178.614 177.584 -0.008 0.000 1.175 580 A CA 2.291 54.374 52.037 0.077 0.000 0.628 580 A CB -0.676 18.356 19.000 0.053 0.000 0.814 580 A HN -0.273 7.879 8.150 0.176 0.103 0.444 581 R N -3.207 117.215 120.500 -0.131 0.000 2.159 581 R HA -0.283 3.980 4.340 -0.128 0.000 0.237 581 R C 1.452 177.622 176.300 -0.216 0.000 1.131 581 R CA 2.421 58.386 56.100 -0.225 0.000 0.982 581 R CB -0.189 29.887 30.300 -0.375 0.000 0.868 581 R HN -0.412 7.662 8.270 -0.144 0.110 0.453 582 H N -3.324 115.744 119.070 -0.002 0.000 2.300 582 H HA 0.061 4.609 4.556 -0.014 0.000 0.312 582 H C 1.228 176.574 175.328 0.029 0.000 1.057 582 H CA 1.163 57.214 56.048 0.005 0.000 1.380 582 H CB 1.289 31.056 29.762 0.008 0.000 1.424 582 H HN -0.492 7.527 8.280 -0.179 0.153 0.534 583 G N -1.716 107.200 108.800 0.194 0.000 3.377 583 G HA2 0.237 4.252 3.960 0.091 0.000 0.182 583 G HA3 0.237 4.448 3.960 0.122 -0.177 0.182 583 G C -1.939 173.016 174.900 0.091 0.000 1.166 583 G CA 0.021 45.193 45.100 0.120 0.000 0.771 583 G HN -0.219 8.218 8.290 0.245 0.000 0.701 584 K N 1.920 122.366 120.400 0.078 0.000 2.483 584 K HA 0.305 4.657 4.320 0.055 0.000 0.256 584 K C -0.935 175.695 176.600 0.050 0.000 0.961 584 K CA -2.219 54.101 56.287 0.055 0.000 0.873 584 K CB 0.998 33.518 32.500 0.035 0.000 1.107 584 K HN -0.312 8.111 8.250 0.077 -0.126 0.432 585 V N 7.587 127.534 119.914 0.056 0.000 2.485 585 V HA -0.200 3.924 4.120 0.005 0.000 0.287 585 V C 0.181 176.275 176.094 -0.001 0.000 1.022 585 V CA 0.601 62.916 62.300 0.026 0.000 1.067 585 V CB -0.570 31.282 31.823 0.047 0.000 0.967 585 V HN 0.612 8.841 8.190 0.066 0.000 0.479 586 K N 9.233 129.617 120.400 -0.027 0.000 2.029 586 K HA -0.039 4.274 4.320 -0.011 0.000 0.205 586 K C -0.428 176.156 176.600 -0.027 0.000 1.042 586 K CA 1.340 57.613 56.287 -0.024 0.000 0.949 586 K CB 1.765 34.246 32.500 -0.032 0.000 0.740 586 K HN 0.894 9.015 8.250 -0.049 0.100 0.442 587 S N -6.207 109.465 115.700 -0.046 0.000 2.596 587 S HA 0.179 4.635 4.470 -0.024 0.000 0.270 587 S C -2.631 171.935 174.600 -0.056 0.000 1.155 587 S CA -0.595 57.582 58.200 -0.038 0.000 0.827 587 S CB 2.829 66.010 63.200 -0.032 0.000 1.130 587 S HN -0.312 7.847 8.310 -0.069 0.110 0.467 588 V N 1.150 121.044 119.914 -0.034 0.000 2.447 588 V HA 0.177 4.261 4.120 -0.060 0.000 0.292 588 V C -1.195 174.890 176.094 -0.016 0.000 1.021 588 V CA -0.723 61.559 62.300 -0.031 0.000 0.850 588 V CB 1.750 33.571 31.823 -0.003 0.000 1.005 588 V HN 0.355 8.533 8.190 -0.021 0.000 0.426 589 E N 7.711 127.900 120.200 -0.019 0.000 2.207 589 E HA 0.376 4.724 4.350 -0.004 0.000 0.270 589 E C -1.750 174.855 176.600 0.009 0.000 0.927 589 E CA -2.080 54.316 56.400 -0.007 0.000 0.799 589 E CB 3.188 32.880 29.700 -0.012 0.000 1.172 589 E HN 0.112 8.452 8.360 -0.034 0.000 0.404 590 L N 1.854 123.085 121.223 0.014 0.000 2.354 590 L HA 0.279 4.643 4.340 0.040 0.000 0.269 590 L C -0.064 176.821 176.870 0.025 0.000 1.005 590 L CA -1.235 53.622 54.840 0.029 0.000 0.819 590 L CB 2.893 44.970 42.059 0.030 0.000 1.311 590 L HN 0.284 8.518 8.230 0.007 0.000 0.423 591 S N 2.355 118.087 115.700 0.052 0.000 2.592 591 S HA 0.319 4.794 4.470 0.008 0.000 0.271 591 S C -0.406 174.178 174.600 -0.026 0.000 1.326 591 S CA -1.126 57.102 58.200 0.046 0.000 1.024 591 S CB 0.128 63.462 63.200 0.223 0.000 0.921 591 S HN 0.051 8.406 8.310 0.074 0.000 0.527 592 P HA -0.038 4.321 4.420 -0.101 0.000 0.234 592 P C -1.240 175.937 177.300 -0.206 0.000 1.167 592 P CA 0.635 63.621 63.100 -0.190 0.000 0.763 592 P CB 0.160 31.716 31.700 -0.241 0.000 0.835 593 H N -2.072 116.977 119.070 -0.035 0.000 2.886 593 H HA 0.007 4.518 4.556 -0.076 0.000 0.329 593 H C 0.339 175.637 175.328 -0.049 0.000 1.044 593 H CA 0.616 56.625 56.048 -0.065 0.000 1.456 593 H CB 0.524 30.229 29.762 -0.094 0.000 1.464 593 H HN -0.312 7.746 8.280 -0.228 0.085 0.573 594 T N -1.912 112.670 114.554 0.047 0.000 3.308 594 T HA 0.146 4.551 4.350 0.091 0.000 0.270 594 T C -1.384 173.321 174.700 0.008 0.000 0.992 594 T CA -0.899 61.232 62.100 0.052 0.000 0.931 594 T CB 0.203 69.097 68.868 0.043 0.000 1.142 594 T HN 0.132 8.386 8.240 0.025 0.000 0.525 595 D N 1.017 121.325 120.400 -0.153 0.000 2.752 595 D HA 0.128 4.418 4.640 -0.583 0.000 0.313 595 D C -0.583 175.307 176.300 -0.683 0.000 1.225 595 D CA -1.361 52.321 54.000 -0.530 0.000 0.976 595 D CB 2.991 43.397 40.800 -0.658 0.000 1.443 595 D HN -0.958 7.279 8.370 -0.103 0.071 0.515 596 Y N -3.490 116.370 120.300 -0.734 0.000 2.332 596 Y HA -0.358 3.951 4.550 -0.401 0.000 0.283 596 Y C 0.711 176.497 175.900 -0.189 0.000 1.186 596 Y CA 2.173 60.014 58.100 -0.432 0.000 1.266 596 Y CB -0.280 37.990 38.460 -0.316 0.000 0.973 596 Y HN 0.045 7.793 8.280 -0.887 0.000 0.548 597 Q N -1.132 118.346 119.800 -0.538 0.000 2.294 597 Q HA 0.019 4.253 4.340 -0.176 0.000 0.256 597 Q C -1.134 174.695 176.000 -0.285 0.000 0.907 597 Q CA -0.799 54.782 55.803 -0.370 0.000 0.954 597 Q CB -1.341 27.070 28.738 -0.544 0.000 1.102 597 Q HN 0.175 7.757 8.270 -1.054 0.056 0.429 598 L N 1.229 122.393 121.223 -0.098 0.000 2.283 598 L HA 0.137 4.533 4.340 0.093 0.000 0.287 598 L C -1.821 175.080 176.870 0.052 0.000 1.073 598 L CA -0.399 54.463 54.840 0.036 0.000 0.822 598 L CB 0.236 42.358 42.059 0.105 0.000 1.186 598 L HN -0.938 7.128 8.230 -0.075 0.119 0.436 599 K N 4.585 125.033 120.400 0.081 0.000 2.393 599 K HA 0.493 4.918 4.320 0.064 -0.066 0.241 599 K C -1.368 175.287 176.600 0.091 0.000 1.055 599 K CA -1.653 54.680 56.287 0.077 0.000 0.951 599 K CB 3.120 35.656 32.500 0.061 0.000 1.285 599 K HN -0.185 8.157 8.250 0.154 0.000 0.500 600 A N -3.533 119.333 122.820 0.076 0.000 2.566 600 A HA 0.368 4.756 4.320 0.054 -0.035 0.290 600 A C -2.975 174.632 177.584 0.039 0.000 1.071 600 A CA -0.291 51.782 52.037 0.059 0.000 0.658 600 A CB 3.471 22.509 19.000 0.065 0.000 1.285 600 A HN 0.477 8.671 8.150 0.073 0.000 0.427 601 V N -0.529 119.390 119.914 0.007 0.000 2.488 601 V HA 0.542 4.841 4.120 -0.023 -0.193 0.293 601 V C -1.018 175.023 176.094 -0.088 0.000 1.027 601 V CA -0.802 61.481 62.300 -0.029 0.000 0.862 601 V CB 3.333 35.142 31.823 -0.022 0.000 1.008 601 V HN 0.231 8.316 8.190 0.006 0.109 0.428 602 V N 8.612 128.415 119.914 -0.186 0.000 2.353 602 V HA 0.167 4.266 4.120 -0.231 -0.118 0.264 602 V C -1.189 174.705 176.094 -0.334 0.000 1.049 602 V CA -0.787 61.302 62.300 -0.351 0.000 0.896 602 V CB 0.304 31.626 31.823 -0.835 0.000 1.025 602 V HN 0.831 8.917 8.190 -0.173 0.000 0.475 603 Q N 8.663 128.341 119.800 -0.202 0.000 2.304 603 Q HA 0.298 4.739 4.340 -0.131 -0.180 0.260 603 Q C -1.090 174.825 176.000 -0.141 0.000 0.965 603 Q CA -0.361 55.358 55.803 -0.141 0.000 0.898 603 Q CB 1.701 30.390 28.738 -0.081 0.000 1.196 603 Q HN 0.603 8.681 8.270 -0.160 0.096 0.402 604 M N 6.119 125.656 119.600 -0.105 0.000 2.456 604 M HA 0.277 4.788 4.480 -0.055 -0.063 0.324 604 M C -0.383 175.903 176.300 -0.024 0.000 1.124 604 M CA -0.511 54.754 55.300 -0.057 0.000 0.959 604 M CB 3.457 36.038 32.600 -0.032 0.000 1.692 604 M HN 0.597 8.723 8.290 -0.093 0.108 0.444 605 E N 1.807 122.004 120.200 -0.005 0.000 2.017 605 E HA -0.350 3.997 4.350 -0.006 0.000 0.193 605 E C 0.348 176.950 176.600 0.003 0.000 0.997 605 E CA 3.343 59.743 56.400 0.000 0.000 0.804 605 E CB 0.488 30.193 29.700 0.008 0.000 0.757 605 E HN -0.026 8.336 8.360 0.003 0.000 0.448 606 N N -2.768 115.940 118.700 0.013 0.000 2.492 606 N HA 0.073 4.818 4.740 0.008 0.000 0.289 606 N C 1.192 176.709 175.510 0.012 0.000 1.133 606 N CA -0.642 52.416 53.050 0.013 0.000 0.961 606 N CB 1.256 39.754 38.487 0.019 0.000 1.186 606 N HN -0.262 8.130 8.380 0.021 0.000 0.493 607 L N 4.233 125.461 121.223 0.007 0.000 1.988 607 L HA -0.249 4.092 4.340 0.003 0.000 0.207 607 L C 1.454 178.330 176.870 0.010 0.000 1.071 607 L CA 3.473 58.316 54.840 0.005 0.000 0.744 607 L CB -0.393 41.666 42.059 0.001 0.000 0.893 607 L HN 0.437 8.670 8.230 0.006 0.000 0.433 608 Q N -1.760 118.045 119.800 0.008 0.000 2.062 608 Q HA -0.426 3.914 4.340 0.001 0.000 0.209 608 Q C 1.561 177.569 176.000 0.013 0.000 0.996 608 Q CA 3.735 59.541 55.803 0.006 0.000 0.859 608 Q CB -0.721 28.020 28.738 0.005 0.000 0.920 608 Q HN 0.290 8.565 8.270 0.007 0.000 0.415 609 D N -2.910 117.507 120.400 0.028 0.000 2.191 609 D HA -0.314 4.355 4.640 0.048 0.000 0.195 609 D C 1.857 178.198 176.300 0.069 0.000 1.003 609 D CA 3.401 57.434 54.000 0.054 0.000 0.867 609 D CB -0.826 40.017 40.800 0.073 0.000 0.926 609 D HN 0.203 8.589 8.370 0.026 0.000 0.450 610 A N -0.884 121.973 122.820 0.062 0.000 1.854 610 A HA -0.186 4.237 4.320 0.172 0.000 0.214 610 A C 1.731 179.343 177.584 0.047 0.000 1.192 610 A CA 2.679 54.768 52.037 0.087 0.000 0.611 610 A CB -0.174 18.855 19.000 0.047 0.000 0.832 610 A HN -0.367 7.675 8.150 0.042 0.133 0.442 611 I N -1.603 118.973 120.570 0.009 0.000 2.093 611 I HA -0.705 3.455 4.170 -0.017 0.000 0.239 611 I C 2.019 178.105 176.117 -0.051 0.000 1.026 611 I CA 4.057 65.346 61.300 -0.018 0.000 1.295 611 I CB -0.505 37.483 38.000 -0.020 0.000 1.007 611 I HN -0.555 7.598 8.210 0.011 0.064 0.401 612 G N -3.159 105.595 108.800 -0.077 0.000 2.404 612 G HA2 -0.377 3.507 3.960 -0.127 0.000 0.215 612 G HA3 -0.377 3.488 3.960 -0.158 0.000 0.215 612 G C 0.618 175.347 174.900 -0.285 0.000 1.174 612 G CA 1.634 46.642 45.100 -0.153 0.000 0.780 612 G HN -0.500 7.758 8.290 -0.053 0.000 0.537 613 A N 2.557 125.205 122.820 -0.287 0.000 1.986 613 A HA -0.297 3.353 4.320 -1.116 0.000 0.220 613 A C 2.372 179.841 177.584 -0.192 0.000 1.171 613 A CA 2.485 54.297 52.037 -0.374 0.000 0.640 613 A CB -0.645 18.444 19.000 0.148 0.000 0.811 613 A HN -0.456 7.606 8.150 -0.146 0.000 0.451 614 V N -0.649 119.241 119.914 -0.040 0.000 2.255 614 V HA -0.590 3.570 4.120 0.067 0.000 0.243 614 V C 1.973 178.011 176.094 -0.092 0.000 1.038 614 V CA 5.223 67.516 62.300 -0.012 0.000 1.008 614 V CB -0.104 31.714 31.823 -0.008 0.000 0.645 614 V HN 0.319 8.370 8.190 -0.027 0.123 0.449 615 N N -1.901 116.730 118.700 -0.115 0.000 2.519 615 N HA -0.269 4.404 4.740 -0.111 0.000 0.186 615 N C 1.246 176.736 175.510 -0.033 0.000 1.062 615 N CA 2.739 55.739 53.050 -0.083 0.000 0.910 615 N CB 0.167 38.610 38.487 -0.074 0.000 0.958 615 N HN -0.540 7.774 8.380 -0.110 0.000 0.445 616 S N 0.074 115.704 115.700 -0.117 0.000 2.384 616 S HA -0.094 4.341 4.470 -0.059 0.000 0.217 616 S C 0.917 175.492 174.600 -0.042 0.000 1.041 616 S CA 3.110 61.238 58.200 -0.120 0.000 0.948 616 S CB 0.830 63.821 63.200 -0.347 0.000 0.872 616 S HN -0.113 7.923 8.310 -0.182 0.165 0.512 617 L N -0.745 120.427 121.223 -0.085 0.000 2.549 617 L HA -0.197 4.077 4.340 -0.109 0.000 0.229 617 L C -0.268 176.665 176.870 0.106 0.000 1.158 617 L CA 0.153 54.951 54.840 -0.069 0.000 0.842 617 L CB -0.006 41.874 42.059 -0.298 0.000 0.952 617 L HN -0.443 7.560 8.230 -0.186 0.115 0.452 618 H N 0.076 119.140 119.070 -0.010 0.000 3.192 618 H HA -0.316 4.268 4.556 0.048 0.000 0.295 618 H C 0.405 175.769 175.328 0.059 0.000 0.943 618 H CA 2.373 58.439 56.048 0.031 0.000 1.416 618 H CB -0.163 29.607 29.762 0.013 0.000 1.434 618 H HN -0.525 7.837 8.280 0.135 -0.000 0.565 619 R N -0.547 119.944 120.500 -0.015 0.000 3.651 619 R HA -0.531 3.855 4.340 -0.050 -0.077 0.292 619 R C -1.389 174.962 176.300 0.085 0.000 1.161 619 R CA 0.857 56.923 56.100 -0.057 0.000 0.787 619 R CB -3.192 26.998 30.300 -0.182 0.000 1.249 619 R HN 0.344 8.671 8.270 0.096 0.000 0.476 620 Y N 1.347 121.640 120.300 -0.012 0.000 2.713 620 Y HA -0.281 4.259 4.550 -0.015 0.000 0.341 620 Y C -0.418 175.477 175.900 -0.009 0.000 1.167 620 Y CA -1.915 56.178 58.100 -0.013 0.000 1.503 620 Y CB -0.298 38.147 38.460 -0.024 0.000 1.199 620 Y HN -0.108 8.296 8.280 0.238 0.019 0.525 621 K N 7.310 127.810 120.400 0.167 0.000 2.036 621 K HA -0.202 4.074 4.320 -0.074 0.000 0.246 621 K C -1.149 175.213 176.600 -0.397 0.000 1.148 621 K CA 0.446 56.693 56.287 -0.067 0.000 1.200 621 K CB -1.819 30.707 32.500 0.043 0.000 0.964 621 K HN 0.235 8.699 8.250 0.357 0.000 0.364 622 I N 3.645 123.928 120.570 -0.478 0.000 2.750 622 I HA 0.138 3.950 4.170 -0.597 0.000 0.308 622 I C 0.311 176.294 176.117 -0.224 0.000 1.016 622 I CA -0.917 60.078 61.300 -0.509 0.000 1.098 622 I CB 3.288 40.957 38.000 -0.552 0.000 1.279 622 I HN -0.099 7.913 8.210 -0.320 0.006 0.454 623 G N 4.148 112.848 108.800 -0.167 0.000 2.678 623 G HA2 -0.496 3.415 3.960 -0.082 0.000 0.362 623 G HA3 -0.496 3.520 3.960 -0.083 -0.106 0.362 623 G C 0.319 175.174 174.900 -0.075 0.000 1.169 623 G CA 2.034 47.076 45.100 -0.096 0.000 0.933 623 G HN 0.487 8.665 8.290 -0.187 0.000 0.587 624 S N 3.157 118.825 115.700 -0.053 0.000 2.749 624 S HA 0.226 4.674 4.470 -0.036 0.000 0.246 624 S C -0.907 173.684 174.600 -0.014 0.000 1.023 624 S CA -0.420 57.761 58.200 -0.032 0.000 1.012 624 S CB 0.842 64.028 63.200 -0.023 0.000 0.942 624 S HN -0.099 8.481 8.310 -0.048 -0.299 0.531 625 K N -0.108 120.278 120.400 -0.024 0.000 2.532 625 K HA 0.191 4.509 4.320 -0.003 0.000 0.265 625 K C -2.172 174.408 176.600 -0.035 0.000 0.948 625 K CA -1.048 55.235 56.287 -0.007 0.000 0.842 625 K CB 4.104 36.627 32.500 0.038 0.000 1.392 625 K HN -0.399 7.758 8.250 -0.049 0.064 0.436 626 K N 1.471 121.857 120.400 -0.023 0.000 2.276 626 K HA -0.005 4.425 4.320 -0.052 -0.142 0.285 626 K C 0.160 176.759 176.600 -0.001 0.000 1.062 626 K CA -0.519 55.751 56.287 -0.027 0.000 0.918 626 K CB -0.107 32.377 32.500 -0.027 0.000 1.055 626 K HN 0.170 8.413 8.250 -0.011 0.000 0.477 627 I N 0.126 120.702 120.570 0.010 0.000 2.441 627 I HA 0.074 4.569 4.170 0.065 -0.286 0.287 627 I C -1.001 175.185 176.117 0.116 0.000 1.049 627 I CA -0.798 60.543 61.300 0.068 0.000 1.381 627 I CB 0.639 38.693 38.000 0.089 0.000 1.409 627 I HN -0.421 7.776 8.210 -0.023 0.000 0.523 628 L N 5.521 126.827 121.223 0.139 0.000 2.262 628 L HA 0.350 4.854 4.340 0.274 0.000 0.288 628 L C -0.406 176.624 176.870 0.268 0.000 1.035 628 L CA -1.199 53.778 54.840 0.228 0.000 0.820 628 L CB -0.426 41.740 42.059 0.179 0.000 1.204 628 L HN 0.681 8.870 8.230 0.118 0.112 0.424 629 V N 5.112 125.232 119.914 0.343 0.000 2.686 629 V HA 0.149 4.535 4.120 0.235 -0.125 0.295 629 V C -0.321 175.804 176.094 0.052 0.000 1.057 629 V CA 0.054 62.483 62.300 0.214 0.000 1.012 629 V CB 0.961 32.912 31.823 0.214 0.000 1.006 629 V HN -0.435 8.087 8.190 0.552 0.000 0.477 630 S N 3.948 119.685 115.700 0.061 0.000 2.563 630 S HA 0.235 4.665 4.470 -0.067 0.000 0.279 630 S C -1.650 172.961 174.600 0.018 0.000 1.155 630 S CA -0.752 57.447 58.200 -0.002 0.000 0.928 630 S CB 2.824 66.030 63.200 0.009 0.000 1.107 630 S HN 0.064 8.444 8.310 0.117 0.000 0.462 631 L N 2.461 123.683 121.223 -0.002 0.000 2.473 631 L HA -0.054 4.395 4.340 0.011 -0.102 0.265 631 L C 0.062 176.933 176.870 0.000 0.000 1.243 631 L CA 0.862 55.704 54.840 0.002 0.000 0.822 631 L CB 0.562 42.617 42.059 -0.007 0.000 1.101 631 L HN 0.253 8.468 8.230 -0.024 0.000 0.507 632 A N 0.524 123.342 122.820 -0.003 0.000 2.401 632 A HA 0.440 4.761 4.320 0.001 0.000 0.310 632 A C -1.693 175.888 177.584 -0.005 0.000 1.075 632 A CA -0.543 51.492 52.037 -0.003 0.000 0.746 632 A CB 2.342 21.340 19.000 -0.004 0.000 1.277 632 A HN -0.137 8.010 8.150 -0.006 0.000 0.425 633 T N -0.612 113.940 114.554 -0.003 0.000 2.921 633 T HA 0.229 4.576 4.350 -0.005 0.000 0.297 633 T C -0.298 174.400 174.700 -0.002 0.000 1.013 633 T CA -1.242 60.856 62.100 -0.003 0.000 0.990 633 T CB 1.646 70.512 68.868 -0.003 0.000 1.023 633 T HN -0.173 8.066 8.240 -0.001 0.000 0.447 634 G N 3.154 111.952 108.800 -0.003 0.000 2.714 634 G HA2 0.193 4.152 3.960 -0.002 0.000 0.197 634 G HA3 0.193 4.151 3.960 -0.003 0.000 0.197 634 G C -0.959 173.940 174.900 -0.002 0.000 1.449 634 G CA -0.605 44.493 45.100 -0.002 0.000 1.065 634 G HN 0.098 8.386 8.290 -0.004 0.000 0.575 635 A N 0.407 123.226 122.820 -0.002 0.000 1.862 635 A HA -0.104 4.215 4.320 -0.001 0.000 0.211 635 A C 0.105 177.688 177.584 -0.002 0.000 1.220 635 A CA 0.479 52.515 52.037 -0.001 0.000 0.616 635 A CB -0.164 18.836 19.000 -0.001 0.000 0.878 635 A HN 0.206 8.355 8.150 -0.002 0.000 0.453 636 S N 1.457 117.156 115.700 -0.002 0.000 2.489 636 S HA 0.014 4.483 4.470 -0.002 0.000 0.277 636 S C 0.391 174.989 174.600 -0.003 0.000 1.230 636 S CA -1.045 57.153 58.200 -0.002 0.000 1.053 636 S CB 0.680 63.879 63.200 -0.002 0.000 0.955 636 S HN -0.413 7.896 8.310 -0.002 0.000 0.488 637 G N 2.733 111.531 108.800 -0.002 0.000 2.553 637 G HA2 0.192 4.150 3.960 -0.003 0.000 0.278 637 G HA3 0.192 4.150 3.960 -0.003 0.000 0.278 637 G C -0.261 174.637 174.900 -0.003 0.000 1.349 637 G CA -1.723 43.376 45.100 -0.003 0.000 1.037 637 G HN 0.356 8.645 8.290 -0.002 0.000 0.508 638 P HA 0.057 4.648 4.420 -0.003 -0.173 0.234 638 P C -0.525 176.774 177.300 -0.002 0.000 1.167 638 P CA 0.062 63.160 63.100 -0.003 0.000 0.763 638 P CB 0.529 32.227 31.700 -0.003 0.000 0.835 639 S N -1.515 114.183 115.700 -0.002 0.000 3.559 639 S HA -0.232 4.237 4.470 -0.002 0.000 0.369 639 S C -0.901 173.698 174.600 -0.002 0.000 0.987 639 S CA 0.279 58.478 58.200 -0.002 0.000 1.187 639 S CB -0.198 63.001 63.200 -0.002 0.000 0.914 639 S HN -0.087 8.151 8.310 -0.002 0.071 0.480 640 S N 0.477 116.176 115.700 -0.002 0.000 2.438 640 S HA 0.160 4.629 4.470 -0.001 0.000 0.293 640 S C -0.202 174.398 174.600 -0.001 0.000 1.141 640 S CA -0.199 58.001 58.200 -0.001 0.000 1.080 640 S CB 0.263 63.463 63.200 -0.001 0.000 0.978 640 S HN -0.367 7.939 8.310 -0.002 0.003 0.479 641 G N 0.000 108.799 108.800 -0.001 0.000 5.446 641 G HA2 0.000 nan 3.960 nan 0.000 0.244 641 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 641 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 641 G HN 0.000 8.289 8.290 -0.001 0.000 0.925