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 1tfk_1_A DATA FIRST_RESID 604 DATA SEQUENCE QLDKKYKHAG DFGISDTKKN RETLTKFRDA IEEHLSDKDT VEKGTYRREK DATA SEQUENCE GSKVYFNPNT MNVVIIKSNG EFLSGWKINP DADNGRIYLE TGEL 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 604 Q HA 0.000 nan 4.340 nan 0.000 0.214 604 Q C 0.000 176.181 176.000 0.302 0.000 1.003 604 Q CA 0.000 55.917 55.803 0.189 0.000 1.022 604 Q CB 0.000 28.855 28.738 0.195 0.000 1.108 605 L N 1.656 123.044 121.223 0.275 0.000 2.109 605 L HA 0.023 4.363 4.340 -0.000 0.000 0.207 605 L C 1.807 178.906 176.870 0.382 0.000 1.086 605 L CA 2.555 57.587 54.840 0.320 0.000 0.760 605 L CB -0.278 41.851 42.059 0.116 0.000 0.910 605 L HN 0.486 nan 8.230 nan 0.000 0.437 606 D N 0.166 120.708 120.400 0.236 0.000 2.097 606 D HA -0.248 4.392 4.640 -0.000 0.000 0.197 606 D C 1.837 178.252 176.300 0.190 0.000 0.984 606 D CA 1.545 55.652 54.000 0.179 0.000 0.826 606 D CB 0.095 40.948 40.800 0.088 0.000 0.973 606 D HN 0.559 nan 8.370 nan 0.000 0.460 607 K N -0.382 120.124 120.400 0.177 0.000 2.504 607 K HA -0.024 4.296 4.320 -0.000 0.000 0.195 607 K C 1.216 177.919 176.600 0.172 0.000 1.036 607 K CA 0.588 56.960 56.287 0.142 0.000 0.984 607 K CB 0.270 32.837 32.500 0.112 0.000 0.788 607 K HN -0.108 nan 8.250 nan 0.000 0.488 608 K N -0.020 120.557 120.400 0.294 0.000 2.387 608 K HA 0.027 4.347 4.320 -0.000 0.000 0.203 608 K C 0.727 177.468 176.600 0.234 0.000 1.030 608 K CA -0.142 56.364 56.287 0.365 0.000 1.099 608 K CB -0.073 32.794 32.500 0.612 0.000 0.863 608 K HN 0.172 nan 8.250 nan 0.000 0.529 609 Y N 3.470 123.767 120.300 -0.005 0.000 2.384 609 Y HA -0.235 4.315 4.550 -0.000 0.000 0.289 609 Y C 1.861 177.545 175.900 -0.359 0.000 1.152 609 Y CA 1.622 59.505 58.100 -0.363 0.000 1.258 609 Y CB 0.110 38.460 38.460 -0.183 0.000 0.979 609 Y HN 0.092 nan 8.280 nan 0.000 0.549 610 K N -1.518 118.736 120.400 -0.244 0.000 2.281 610 K HA -0.212 4.108 4.320 -0.000 0.000 0.203 610 K C 0.975 177.335 176.600 -0.401 0.000 1.046 610 K CA 1.911 58.003 56.287 -0.326 0.000 0.938 610 K CB -0.555 31.742 32.500 -0.339 0.000 0.737 610 K HN 0.422 nan 8.250 nan 0.000 0.458 611 H N 0.124 119.092 119.070 -0.170 0.000 2.575 611 H HA 0.276 4.832 4.556 -0.000 0.000 0.267 611 H C 2.052 177.317 175.328 -0.104 0.000 0.966 611 H CA 0.522 56.568 56.048 -0.004 0.000 1.165 611 H CB 0.355 30.290 29.762 0.289 0.000 1.433 611 H HN 0.371 nan 8.280 nan 0.000 0.544 612 A N 1.050 123.478 122.820 -0.653 0.000 1.917 612 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 612 A C 2.759 180.235 177.584 -0.180 0.000 1.182 612 A CA 1.737 53.285 52.037 -0.815 0.000 0.633 612 A CB -1.199 16.817 19.000 -1.640 0.000 0.819 612 A HN 0.452 nan 8.150 nan 0.000 0.448 613 G N -0.721 107.953 108.800 -0.209 0.000 2.479 613 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 613 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 613 G C 0.953 175.870 174.900 0.027 0.000 1.115 613 G CA 1.231 46.290 45.100 -0.070 0.000 0.757 613 G HN 0.497 nan 8.290 nan 0.000 0.560 614 D N -0.309 120.156 120.400 0.109 0.000 2.317 614 D HA 0.041 4.681 4.640 -0.000 0.000 0.211 614 D C 0.682 176.879 176.300 -0.171 0.000 0.966 614 D CA 0.266 54.269 54.000 0.004 0.000 0.876 614 D CB -0.089 40.730 40.800 0.033 0.000 0.927 614 D HN 0.367 nan 8.370 nan 0.000 0.519 615 F N -0.207 119.776 119.950 0.054 0.000 2.925 615 F HA 0.350 4.876 4.527 -0.000 0.000 0.302 615 F C 1.577 177.412 175.800 0.058 0.000 1.189 615 F CA -0.473 57.574 58.000 0.078 0.000 1.346 615 F CB 0.405 39.506 39.000 0.169 0.000 0.954 615 F HN -0.086 nan 8.300 nan 0.000 0.506 616 G N 1.660 110.526 108.800 0.110 0.000 2.179 616 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.257 616 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.257 616 G C 0.131 175.081 174.900 0.082 0.000 1.010 616 G CA 0.374 45.522 45.100 0.079 0.000 0.736 616 G HN 0.541 nan 8.290 nan 0.000 0.513 617 I N 0.270 120.885 120.570 0.074 0.000 2.466 617 I HA 0.539 4.709 4.170 -0.000 0.000 0.279 617 I C 1.040 177.154 176.117 -0.006 0.000 1.033 617 I CA -0.227 61.103 61.300 0.050 0.000 1.123 617 I CB 1.118 39.164 38.000 0.076 0.000 1.237 617 I HN 0.166 nan 8.210 nan 0.000 0.460 618 S N 2.448 118.158 115.700 0.017 0.000 2.593 618 S HA 0.126 4.595 4.470 -0.000 0.000 0.217 618 S C 0.202 174.821 174.600 0.032 0.000 0.966 618 S CA -0.306 57.898 58.200 0.007 0.000 0.914 618 S CB -0.554 62.654 63.200 0.013 0.000 0.776 618 S HN 0.669 nan 8.310 nan 0.000 0.523 619 D N 3.594 124.038 120.400 0.072 0.000 2.426 619 D HA 0.094 4.734 4.640 -0.000 0.000 0.261 619 D C 1.433 177.828 176.300 0.160 0.000 1.245 619 D CA 0.606 54.674 54.000 0.114 0.000 0.917 619 D CB 1.170 42.062 40.800 0.154 0.000 1.123 619 D HN 0.479 nan 8.370 nan 0.000 0.508 620 T N -0.232 114.382 114.554 0.100 0.000 3.035 620 T HA -0.074 4.276 4.350 -0.000 0.000 0.268 620 T C 0.763 175.529 174.700 0.110 0.000 1.109 620 T CA 0.380 62.541 62.100 0.102 0.000 1.119 620 T CB 0.146 69.043 68.868 0.047 0.000 0.900 620 T HN 0.141 nan 8.240 nan 0.000 0.503 621 K N 1.760 122.201 120.400 0.068 0.000 2.276 621 K HA 0.322 4.642 4.320 -0.000 0.000 0.283 621 K C -0.249 176.264 176.600 -0.146 0.000 1.044 621 K CA -0.362 55.916 56.287 -0.015 0.000 0.944 621 K CB 1.099 33.586 32.500 -0.022 0.000 1.012 621 K HN 0.150 nan 8.250 nan 0.000 0.472 622 K N 3.799 124.046 120.400 -0.255 0.000 2.357 622 K HA 0.088 4.408 4.320 -0.000 0.000 0.251 622 K C -1.088 175.316 176.600 -0.328 0.000 1.069 622 K CA -0.420 55.530 56.287 -0.561 0.000 0.994 622 K CB 0.083 32.287 32.500 -0.493 0.000 1.411 622 K HN 0.654 nan 8.250 nan 0.000 0.450 623 N N 0.500 119.031 118.700 -0.281 0.000 2.629 623 N HA 0.230 4.970 4.740 -0.000 0.000 0.279 623 N C 0.489 175.926 175.510 -0.123 0.000 1.344 623 N CA -1.077 51.882 53.050 -0.153 0.000 0.789 623 N CB 0.801 39.231 38.487 -0.095 0.000 1.508 623 N HN 0.219 nan 8.380 nan 0.000 0.516 624 R N -0.240 120.217 120.500 -0.071 0.000 2.133 624 R HA -0.258 4.082 4.340 -0.000 0.000 0.247 624 R C 1.412 177.695 176.300 -0.028 0.000 1.151 624 R CA 2.049 58.124 56.100 -0.042 0.000 0.971 624 R CB -0.141 30.142 30.300 -0.028 0.000 0.866 624 R HN 0.849 nan 8.270 nan 0.000 0.447 625 E N -0.533 119.650 120.200 -0.028 0.000 2.028 625 E HA -0.161 4.188 4.350 -0.000 0.000 0.191 625 E C 1.714 178.322 176.600 0.015 0.000 0.988 625 E CA 1.908 58.304 56.400 -0.006 0.000 0.799 625 E CB -0.055 29.642 29.700 -0.005 0.000 0.755 625 E HN 0.558 nan 8.360 nan 0.000 0.447 626 T N -0.704 113.844 114.554 -0.010 0.000 2.904 626 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 626 T C 1.903 176.685 174.700 0.136 0.000 1.059 626 T CA 0.677 62.809 62.100 0.055 0.000 1.137 626 T CB -0.183 68.672 68.868 -0.021 0.000 0.879 626 T HN 0.017 nan 8.240 nan 0.000 0.467 627 L N 2.425 123.657 121.223 0.015 0.000 2.027 627 L HA -0.009 4.331 4.340 -0.000 0.000 0.206 627 L C 3.196 180.162 176.870 0.160 0.000 1.074 627 L CA 2.250 57.167 54.840 0.128 0.000 0.745 627 L CB -1.399 40.677 42.059 0.029 0.000 0.898 627 L HN 0.576 nan 8.230 nan 0.000 0.433 628 T N -3.641 110.956 114.554 0.072 0.000 2.759 628 T HA -0.195 4.154 4.350 -0.000 0.000 0.269 628 T C 1.939 176.675 174.700 0.060 0.000 1.042 628 T CA 0.881 63.004 62.100 0.038 0.000 1.140 628 T CB -0.268 68.609 68.868 0.015 0.000 0.864 628 T HN 0.109 nan 8.240 nan 0.000 0.455 629 K N 0.550 121.017 120.400 0.111 0.000 2.057 629 K HA 0.036 4.356 4.320 -0.000 0.000 0.207 629 K C 1.904 178.615 176.600 0.185 0.000 1.049 629 K CA 0.869 57.234 56.287 0.129 0.000 0.931 629 K CB -0.834 31.754 32.500 0.147 0.000 0.714 629 K HN 0.451 nan 8.250 nan 0.000 0.440 630 F N 2.449 122.430 119.950 0.050 0.000 2.146 630 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 630 F C 2.479 178.194 175.800 -0.141 0.000 1.096 630 F CA 1.163 59.152 58.000 -0.018 0.000 1.275 630 F CB -0.380 38.669 39.000 0.082 0.000 1.008 630 F HN -0.063 nan 8.300 nan 0.000 0.480 631 R N 0.312 120.715 120.500 -0.162 0.000 2.091 631 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 631 R C 1.866 178.010 176.300 -0.259 0.000 1.136 631 R CA 2.093 57.988 56.100 -0.342 0.000 0.959 631 R CB -0.500 29.684 30.300 -0.192 0.000 0.856 631 R HN 0.233 nan 8.270 nan 0.000 0.437 632 D N 0.203 120.534 120.400 -0.115 0.000 2.144 632 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 632 D C 1.726 177.991 176.300 -0.058 0.000 0.978 632 D CA 1.324 55.281 54.000 -0.072 0.000 0.833 632 D CB -0.197 40.593 40.800 -0.017 0.000 0.961 632 D HN 0.398 nan 8.370 nan 0.000 0.470 633 A N 0.887 123.688 122.820 -0.032 0.000 1.933 633 A HA -0.124 4.195 4.320 -0.000 0.000 0.218 633 A C 2.336 179.908 177.584 -0.021 0.000 1.175 633 A CA 0.819 52.887 52.037 0.051 0.000 0.628 633 A CB -0.616 18.494 19.000 0.183 0.000 0.814 633 A HN 0.184 nan 8.150 nan 0.000 0.444 634 I N -0.634 119.750 120.570 -0.311 0.000 2.353 634 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 634 I C 2.420 178.442 176.117 -0.157 0.000 1.119 634 I CA 1.311 62.372 61.300 -0.399 0.000 1.417 634 I CB -0.447 37.046 38.000 -0.846 0.000 1.078 634 I HN 0.410 nan 8.210 nan 0.000 0.421 635 E N 0.714 120.812 120.200 -0.170 0.000 2.077 635 E HA -0.279 4.071 4.350 -0.000 0.000 0.193 635 E C 2.031 178.606 176.600 -0.042 0.000 0.989 635 E CA 1.205 57.540 56.400 -0.108 0.000 0.800 635 E CB -0.115 29.519 29.700 -0.110 0.000 0.746 635 E HN 0.464 nan 8.360 nan 0.000 0.452 636 E N 0.148 120.345 120.200 -0.005 0.000 2.150 636 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 636 E C 1.981 178.614 176.600 0.056 0.000 0.985 636 E CA 0.957 57.371 56.400 0.023 0.000 0.814 636 E CB 0.023 29.749 29.700 0.044 0.000 0.752 636 E HN 0.288 nan 8.360 nan 0.000 0.466 637 H N -0.244 118.844 119.070 0.031 0.000 2.299 637 H HA -0.089 4.467 4.556 -0.000 0.000 0.302 637 H C 1.800 177.144 175.328 0.026 0.000 1.078 637 H CA 1.553 57.644 56.048 0.072 0.000 1.323 637 H CB -0.135 29.749 29.762 0.203 0.000 1.381 637 H HN 0.132 nan 8.280 nan 0.000 0.498 638 L N 0.232 121.440 121.223 -0.025 0.000 2.131 638 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 638 L C 2.311 179.088 176.870 -0.155 0.000 1.092 638 L CA 1.620 56.380 54.840 -0.134 0.000 0.759 638 L CB -0.876 41.116 42.059 -0.112 0.000 0.903 638 L HN 0.307 nan 8.230 nan 0.000 0.435 639 S N -1.545 114.091 115.700 -0.106 0.000 2.528 639 S HA -0.026 4.444 4.470 -0.000 0.000 0.219 639 S C 0.657 175.208 174.600 -0.081 0.000 0.985 639 S CA -0.290 57.858 58.200 -0.086 0.000 0.914 639 S CB -0.230 62.933 63.200 -0.062 0.000 0.776 639 S HN 0.412 nan 8.310 nan 0.000 0.526 640 D N 2.700 123.039 120.400 -0.101 0.000 2.493 640 D HA -0.030 4.610 4.640 -0.000 0.000 0.240 640 D C 1.209 177.457 176.300 -0.087 0.000 1.142 640 D CA 0.170 54.115 54.000 -0.091 0.000 0.872 640 D CB 0.825 41.556 40.800 -0.114 0.000 1.173 640 D HN 0.335 nan 8.370 nan 0.000 0.467 641 K N 2.801 123.165 120.400 -0.059 0.000 2.152 641 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 641 K C 0.495 177.066 176.600 -0.049 0.000 1.048 641 K CA 1.196 57.456 56.287 -0.045 0.000 0.933 641 K CB 0.097 32.577 32.500 -0.032 0.000 0.721 641 K HN 0.263 nan 8.250 nan 0.000 0.447 642 D N 0.992 121.353 120.400 -0.065 0.000 2.349 642 D HA -0.001 4.639 4.640 -0.000 0.000 0.224 642 D C -0.199 176.042 176.300 -0.099 0.000 1.029 642 D CA 0.549 54.506 54.000 -0.072 0.000 0.879 642 D CB 0.287 41.041 40.800 -0.077 0.000 0.906 642 D HN 0.170 nan 8.370 nan 0.000 0.528 643 T N 1.199 115.680 114.554 -0.120 0.000 2.743 643 T HA 0.403 4.753 4.350 -0.000 0.000 0.293 643 T C 0.286 174.986 174.700 0.001 0.000 0.945 643 T CA -0.540 61.474 62.100 -0.144 0.000 1.030 643 T CB 1.629 70.288 68.868 -0.348 0.000 0.912 643 T HN -0.071 nan 8.240 nan 0.000 0.483 644 V N 1.097 121.064 119.914 0.089 0.000 3.102 644 V HA 0.654 4.774 4.120 -0.000 0.000 0.312 644 V C -0.230 175.974 176.094 0.183 0.000 1.135 644 V CA -1.405 60.984 62.300 0.149 0.000 1.022 644 V CB 1.943 33.822 31.823 0.093 0.000 1.056 644 V HN 0.825 nan 8.190 nan 0.000 0.436 645 E N 1.841 122.110 120.200 0.113 0.000 2.384 645 E HA 0.311 4.661 4.350 -0.000 0.000 0.266 645 E C -0.522 176.033 176.600 -0.074 0.000 1.012 645 E CA -0.211 56.085 56.400 -0.173 0.000 0.901 645 E CB 0.686 30.278 29.700 -0.179 0.000 0.967 645 E HN 0.760 nan 8.360 nan 0.000 0.435 646 K N 3.890 124.234 120.400 -0.093 0.000 2.729 646 K HA 0.362 4.682 4.320 -0.000 0.000 0.269 646 K C -0.511 176.086 176.600 -0.004 0.000 1.065 646 K CA 0.235 56.501 56.287 -0.036 0.000 1.000 646 K CB 0.632 33.146 32.500 0.023 0.000 1.283 646 K HN 0.839 nan 8.250 nan 0.000 0.491 647 G N 1.412 110.185 108.800 -0.045 0.000 2.693 647 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.226 647 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.226 647 G C -0.627 174.296 174.900 0.038 0.000 1.354 647 G CA -0.136 44.978 45.100 0.024 0.000 0.873 647 G HN 0.739 nan 8.290 nan 0.000 0.562 648 T N -2.009 112.599 114.554 0.090 0.000 2.792 648 T HA 0.577 4.927 4.350 -0.000 0.000 0.303 648 T C -1.423 173.368 174.700 0.151 0.000 1.310 648 T CA 0.118 62.264 62.100 0.077 0.000 1.007 648 T CB 1.617 70.510 68.868 0.042 0.000 1.335 648 T HN 1.391 nan 8.240 nan 0.000 0.504 649 Y N 3.207 123.500 120.300 -0.012 0.000 2.804 649 Y HA 0.392 4.942 4.550 0.000 0.000 0.330 649 Y C 1.491 177.401 175.900 0.018 0.000 1.092 649 Y CA -0.963 57.139 58.100 0.004 0.000 1.315 649 Y CB 0.338 38.790 38.460 -0.013 0.000 1.188 649 Y HN 0.742 nan 8.280 nan 0.000 0.512 650 R N 2.205 122.641 120.500 -0.106 0.000 2.196 650 R HA -0.310 4.030 4.340 -0.000 0.000 0.244 650 R C 1.945 178.112 176.300 -0.222 0.000 1.121 650 R CA 2.575 58.592 56.100 -0.139 0.000 0.930 650 R CB -0.274 29.961 30.300 -0.109 0.000 0.890 650 R HN 0.747 nan 8.270 nan 0.000 0.435 651 R N -0.609 119.640 120.500 -0.418 0.000 2.134 651 R HA -0.188 4.152 4.340 -0.000 0.000 0.248 651 R C 0.898 177.077 176.300 -0.202 0.000 1.143 651 R CA 1.648 57.543 56.100 -0.343 0.000 0.957 651 R CB -0.414 29.588 30.300 -0.497 0.000 0.867 651 R HN 0.174 nan 8.270 nan 0.000 0.441 652 E N 2.045 122.133 120.200 -0.186 0.000 1.979 652 E HA 0.027 4.377 4.350 -0.000 0.000 0.285 652 E C -0.878 175.724 176.600 0.004 0.000 1.188 652 E CA -0.076 56.330 56.400 0.010 0.000 1.214 652 E CB -0.153 29.659 29.700 0.187 0.000 1.210 652 E HN -0.039 nan 8.360 nan 0.000 0.477 653 K N 1.739 122.124 120.400 -0.025 0.000 2.405 653 K HA -0.006 4.314 4.320 -0.000 0.000 0.273 653 K C 0.727 177.331 176.600 0.008 0.000 1.116 653 K CA 1.251 57.529 56.287 -0.015 0.000 1.155 653 K CB -0.474 32.015 32.500 -0.018 0.000 0.858 653 K HN 0.690 nan 8.250 nan 0.000 0.477 654 G N 2.294 111.103 108.800 0.014 0.000 2.201 654 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.212 654 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.212 654 G C -0.017 174.906 174.900 0.037 0.000 0.994 654 G CA 0.095 45.209 45.100 0.023 0.000 0.644 654 G HN 0.839 nan 8.290 nan 0.000 0.508 655 S N -0.086 115.644 115.700 0.050 0.000 2.584 655 S HA 0.636 5.106 4.470 -0.000 0.000 0.270 655 S C -0.058 174.571 174.600 0.048 0.000 1.346 655 S CA 0.198 58.439 58.200 0.068 0.000 1.018 655 S CB 1.797 65.061 63.200 0.107 0.000 0.899 655 S HN 0.467 nan 8.310 nan 0.000 0.542 656 K N 0.692 121.121 120.400 0.048 0.000 2.397 656 K HA 0.608 4.927 4.320 -0.000 0.000 0.253 656 K C -1.266 175.260 176.600 -0.124 0.000 0.932 656 K CA -0.860 55.395 56.287 -0.054 0.000 0.795 656 K CB 2.185 34.660 32.500 -0.042 0.000 1.159 656 K HN 0.532 nan 8.250 nan 0.000 0.424 657 V N 3.751 123.520 119.914 -0.242 0.000 2.547 657 V HA 0.511 4.631 4.120 -0.000 0.000 0.299 657 V C -1.699 174.149 176.094 -0.411 0.000 1.040 657 V CA -0.422 61.767 62.300 -0.186 0.000 0.913 657 V CB 0.822 32.586 31.823 -0.099 0.000 0.992 657 V HN 0.621 nan 8.190 nan 0.000 0.449 658 Y N 6.480 126.878 120.300 0.163 0.000 2.328 658 Y HA 0.567 5.117 4.550 -0.000 0.000 0.333 658 Y C -0.403 175.727 175.900 0.384 0.000 0.958 658 Y CA -0.614 57.619 58.100 0.222 0.000 1.167 658 Y CB 1.624 40.181 38.460 0.162 0.000 1.151 658 Y HN 0.720 nan 8.280 nan 0.000 0.470 659 F N 4.196 124.282 119.950 0.226 0.000 2.450 659 F HA 0.497 5.024 4.527 -0.000 0.000 0.332 659 F C -0.587 175.312 175.800 0.164 0.000 1.093 659 F CA -1.054 57.081 58.000 0.225 0.000 1.003 659 F CB 1.151 40.286 39.000 0.224 0.000 1.151 659 F HN 0.454 nan 8.300 nan 0.000 0.474 660 N N 7.011 125.377 118.700 -0.558 0.000 2.483 660 N HA 0.298 5.038 4.740 -0.000 0.000 0.267 660 N C -2.310 172.581 175.510 -1.031 0.000 0.998 660 N CA -2.052 50.667 53.050 -0.551 0.000 0.918 660 N CB 2.395 40.766 38.487 -0.193 0.000 1.215 660 N HN 0.322 nan 8.380 nan 0.000 0.500 661 P HA -0.051 nan 4.420 nan 0.000 0.230 661 P C 0.222 177.379 177.300 -0.239 0.000 1.158 661 P CA 0.982 63.761 63.100 -0.536 0.000 0.769 661 P CB 0.681 32.295 31.700 -0.144 0.000 0.807 662 N N -0.058 118.511 118.700 -0.218 0.000 2.182 662 N HA -0.070 4.670 4.740 -0.000 0.000 0.186 662 N C 1.846 177.297 175.510 -0.099 0.000 1.036 662 N CA 1.693 54.675 53.050 -0.113 0.000 0.850 662 N CB -0.559 37.874 38.487 -0.089 0.000 1.010 662 N HN 0.168 nan 8.380 nan 0.000 0.432 663 T N -1.339 113.143 114.554 -0.121 0.000 3.067 663 T HA 0.090 4.440 4.350 -0.000 0.000 0.261 663 T C 0.926 175.563 174.700 -0.104 0.000 1.110 663 T CA 0.295 62.334 62.100 -0.101 0.000 1.113 663 T CB 0.082 68.889 68.868 -0.101 0.000 0.917 663 T HN 0.059 nan 8.240 nan 0.000 0.499 664 M N 0.106 119.619 119.600 -0.144 0.000 2.899 664 M HA -0.119 4.361 4.480 -0.000 0.000 0.195 664 M C -0.906 175.451 176.300 0.096 0.000 0.603 664 M CA 0.268 55.580 55.300 0.020 0.000 0.712 664 M CB -2.857 29.822 32.600 0.131 0.000 2.569 664 M HN 0.382 nan 8.290 nan 0.000 0.406 665 N N 1.018 119.664 118.700 -0.090 0.000 2.524 665 N HA 0.706 5.446 4.740 -0.000 0.000 0.283 665 N C 0.069 175.586 175.510 0.011 0.000 1.142 665 N CA -0.266 52.667 53.050 -0.195 0.000 0.984 665 N CB 1.640 39.745 38.487 -0.638 0.000 1.155 665 N HN 0.274 nan 8.380 nan 0.000 0.467 666 V N -1.429 118.404 119.914 -0.136 0.000 2.914 666 V HA 0.769 4.889 4.120 -0.000 0.000 0.314 666 V C -0.340 175.643 176.094 -0.186 0.000 1.084 666 V CA -0.812 61.435 62.300 -0.088 0.000 0.963 666 V CB 1.880 33.463 31.823 -0.400 0.000 1.025 666 V HN 0.225 nan 8.190 nan 0.000 0.432 667 V N 4.365 124.279 119.914 0.001 0.000 2.577 667 V HA 0.526 4.646 4.120 -0.000 0.000 0.303 667 V C -0.366 175.755 176.094 0.044 0.000 1.042 667 V CA -0.335 61.993 62.300 0.047 0.000 0.872 667 V CB 1.821 33.777 31.823 0.222 0.000 0.998 667 V HN 0.846 nan 8.190 nan 0.000 0.423 668 I N 5.726 126.213 120.570 -0.140 0.000 2.353 668 I HA 0.465 4.635 4.170 -0.000 0.000 0.293 668 I C -0.699 175.398 176.117 -0.035 0.000 0.992 668 I CA -0.411 60.811 61.300 -0.130 0.000 1.268 668 I CB 1.289 39.100 38.000 -0.315 0.000 1.387 668 I HN 0.294 nan 8.210 nan 0.000 0.478 669 I N 5.923 126.554 120.570 0.103 0.000 2.433 669 I HA 0.373 4.543 4.170 -0.000 0.000 0.292 669 I C 0.235 176.408 176.117 0.093 0.000 1.001 669 I CA -0.910 60.467 61.300 0.127 0.000 1.119 669 I CB 1.587 39.737 38.000 0.250 0.000 1.289 669 I HN 0.554 nan 8.210 nan 0.000 0.438 670 K N 2.780 123.216 120.400 0.059 0.000 2.149 670 K HA 0.238 4.558 4.320 -0.000 0.000 0.245 670 K C 1.164 177.804 176.600 0.067 0.000 1.024 670 K CA -0.356 55.965 56.287 0.057 0.000 0.899 670 K CB 0.663 33.187 32.500 0.040 0.000 1.038 670 K HN 0.444 nan 8.250 nan 0.000 0.496 671 S N 1.281 117.014 115.700 0.056 0.000 2.400 671 S HA -0.170 4.300 4.470 -0.000 0.000 0.232 671 S C 1.280 175.909 174.600 0.049 0.000 1.025 671 S CA 1.936 60.167 58.200 0.052 0.000 0.993 671 S CB -0.450 62.773 63.200 0.039 0.000 0.808 671 S HN 0.664 nan 8.310 nan 0.000 0.478 672 N N 0.514 119.240 118.700 0.044 0.000 2.461 672 N HA 0.226 4.966 4.740 -0.000 0.000 0.188 672 N C 0.987 176.522 175.510 0.042 0.000 1.134 672 N CA 0.793 53.866 53.050 0.038 0.000 0.878 672 N CB -0.319 38.187 38.487 0.033 0.000 0.972 672 N HN 0.323 nan 8.380 nan 0.000 0.456 673 G N -0.859 107.973 108.800 0.054 0.000 2.176 673 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.253 673 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.253 673 G C -0.411 174.525 174.900 0.059 0.000 0.979 673 G CA 0.077 45.211 45.100 0.056 0.000 0.641 673 G HN 0.503 nan 8.290 nan 0.000 0.530 674 E N -0.366 119.871 120.200 0.061 0.000 2.331 674 E HA 0.472 4.822 4.350 -0.000 0.000 0.272 674 E C 0.004 176.665 176.600 0.102 0.000 1.036 674 E CA -0.971 55.476 56.400 0.078 0.000 0.864 674 E CB 0.849 30.586 29.700 0.062 0.000 1.035 674 E HN 0.253 nan 8.360 nan 0.000 0.408 675 F N 3.394 123.333 119.950 -0.019 0.000 2.543 675 F HA 0.020 4.547 4.527 -0.000 0.000 0.375 675 F C 0.311 176.106 175.800 -0.009 0.000 1.075 675 F CA 0.073 58.051 58.000 -0.037 0.000 1.225 675 F CB 0.396 39.342 39.000 -0.090 0.000 1.099 675 F HN 0.405 nan 8.300 nan 0.000 0.561 676 L N 3.986 124.750 121.223 -0.765 0.000 2.356 676 L HA 0.381 4.721 4.340 -0.000 0.000 0.193 676 L C 0.525 176.810 176.870 -0.975 0.000 1.087 676 L CA 1.189 55.655 54.840 -0.624 0.000 0.817 676 L CB -0.160 41.727 42.059 -0.286 0.000 1.035 676 L HN 0.690 nan 8.230 nan 0.000 0.482 677 S N -2.548 112.506 115.700 -1.076 0.000 2.694 677 S HA 0.695 5.165 4.470 -0.000 0.000 0.273 677 S C -1.196 173.198 174.600 -0.344 0.000 1.180 677 S CA -0.214 57.621 58.200 -0.609 0.000 0.864 677 S CB 0.865 63.993 63.200 -0.119 0.000 1.198 677 S HN 0.656 nan 8.310 nan 0.000 0.499 678 G N 0.186 108.944 108.800 -0.070 0.000 2.519 678 G HA2 0.580 4.540 3.960 -0.000 0.000 0.292 678 G HA3 0.580 4.540 3.960 -0.000 0.000 0.292 678 G C -1.930 173.062 174.900 0.154 0.000 1.507 678 G CA 0.213 45.244 45.100 -0.116 0.000 0.806 678 G HN 1.484 nan 8.290 nan 0.000 0.523 679 W N -0.187 121.148 121.300 0.058 0.000 2.882 679 W HA 0.751 5.411 4.660 -0.000 0.000 0.382 679 W C -1.322 175.124 176.519 -0.122 0.000 1.143 679 W CA -1.335 55.988 57.345 -0.037 0.000 1.155 679 W CB 1.030 30.330 29.460 -0.267 0.000 1.466 679 W HN 0.612 nan 8.180 nan 0.000 0.570 680 K N 1.817 122.339 120.400 0.203 0.000 2.201 680 K HA 0.397 4.717 4.320 -0.000 0.000 0.278 680 K C -0.386 176.353 176.600 0.231 0.000 1.027 680 K CA -0.605 55.730 56.287 0.080 0.000 0.909 680 K CB 0.553 33.055 32.500 0.004 0.000 1.062 680 K HN 0.442 nan 8.250 nan 0.000 0.465 681 I N 3.610 124.291 120.570 0.185 0.000 2.529 681 I HA 0.009 4.179 4.170 -0.000 0.000 0.284 681 I C 0.358 176.577 176.117 0.169 0.000 1.082 681 I CA -0.129 61.292 61.300 0.202 0.000 1.406 681 I CB 0.672 38.798 38.000 0.211 0.000 1.405 681 I HN 0.629 nan 8.210 nan 0.000 0.548 682 N N 9.226 128.011 118.700 0.141 0.000 2.546 682 N HA 0.260 4.999 4.740 -0.000 0.000 0.238 682 N C -1.681 173.887 175.510 0.097 0.000 0.984 682 N CA -1.959 51.152 53.050 0.102 0.000 0.935 682 N CB 1.752 40.282 38.487 0.072 0.000 1.122 682 N HN 0.284 nan 8.380 nan 0.000 0.510 683 P HA -0.067 nan 4.420 nan 0.000 0.221 683 P C 0.018 177.354 177.300 0.060 0.000 1.145 683 P CA 0.962 64.113 63.100 0.086 0.000 0.795 683 P CB 0.612 32.367 31.700 0.091 0.000 0.775 684 D N -0.255 120.176 120.400 0.053 0.000 2.347 684 D HA 0.121 4.761 4.640 -0.000 0.000 0.213 684 D C 1.084 177.405 176.300 0.035 0.000 0.985 684 D CA 0.341 54.364 54.000 0.039 0.000 0.879 684 D CB -0.071 40.749 40.800 0.032 0.000 0.919 684 D HN 0.173 nan 8.370 nan 0.000 0.526 685 A N 0.597 123.442 122.820 0.042 0.000 2.293 685 A HA 0.232 4.552 4.320 -0.000 0.000 0.302 685 A C 0.783 178.392 177.584 0.042 0.000 1.119 685 A CA -0.536 51.523 52.037 0.037 0.000 0.823 685 A CB 0.893 19.916 19.000 0.037 0.000 1.097 685 A HN -0.216 nan 8.150 nan 0.000 0.491 686 D N 1.028 121.448 120.400 0.034 0.000 2.104 686 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 686 D C 1.352 177.683 176.300 0.051 0.000 0.994 686 D CA 1.812 55.833 54.000 0.035 0.000 0.830 686 D CB -0.106 40.710 40.800 0.026 0.000 0.959 686 D HN 0.595 nan 8.370 nan 0.000 0.452 687 N N 0.329 119.064 118.700 0.058 0.000 2.061 687 N HA -0.119 4.621 4.740 -0.000 0.000 0.193 687 N C 1.911 177.494 175.510 0.122 0.000 1.030 687 N CA 1.511 54.612 53.050 0.086 0.000 0.856 687 N CB -0.789 37.746 38.487 0.080 0.000 1.023 687 N HN 0.294 nan 8.380 nan 0.000 0.424 688 G N 0.713 109.580 108.800 0.112 0.000 2.421 688 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 688 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 688 G C 1.629 176.600 174.900 0.118 0.000 1.171 688 G CA 0.613 45.796 45.100 0.138 0.000 0.775 688 G HN 0.284 nan 8.290 nan 0.000 0.543 689 R N 0.036 120.580 120.500 0.073 0.000 2.081 689 R HA 0.005 4.345 4.340 -0.000 0.000 0.235 689 R C 2.601 178.913 176.300 0.021 0.000 1.131 689 R CA 1.238 57.361 56.100 0.037 0.000 0.960 689 R CB -0.346 29.971 30.300 0.028 0.000 0.856 689 R HN 0.426 nan 8.270 nan 0.000 0.436 690 I N -0.188 120.409 120.570 0.045 0.000 2.208 690 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 690 I C 2.239 178.374 176.117 0.029 0.000 1.097 690 I CA 1.459 62.780 61.300 0.035 0.000 1.363 690 I CB -0.424 37.609 38.000 0.056 0.000 1.051 690 I HN 0.295 nan 8.210 nan 0.000 0.413 691 Y N 1.106 121.382 120.300 -0.040 0.000 2.181 691 Y HA -0.263 4.287 4.550 -0.000 0.000 0.288 691 Y C 2.335 178.147 175.900 -0.148 0.000 1.146 691 Y CA 1.385 59.435 58.100 -0.083 0.000 1.164 691 Y CB 0.000 38.406 38.460 -0.090 0.000 0.982 691 Y HN -0.027 nan 8.280 nan 0.000 0.515 692 L N 1.007 122.027 121.223 -0.338 0.000 2.046 692 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 692 L C 2.243 178.926 176.870 -0.311 0.000 1.077 692 L CA 1.905 56.497 54.840 -0.414 0.000 0.747 692 L CB -1.017 40.944 42.059 -0.163 0.000 0.896 692 L HN 0.367 nan 8.230 nan 0.000 0.432 693 E N -1.633 118.456 120.200 -0.186 0.000 2.112 693 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 693 E C 1.749 178.266 176.600 -0.139 0.000 0.979 693 E CA 1.544 57.866 56.400 -0.129 0.000 0.814 693 E CB -0.029 29.629 29.700 -0.070 0.000 0.762 693 E HN 0.598 nan 8.360 nan 0.000 0.460 694 T N -4.031 110.432 114.554 -0.152 0.000 2.971 694 T HA 0.330 4.679 4.350 -0.000 0.000 0.252 694 T C 1.538 176.147 174.700 -0.152 0.000 1.022 694 T CA 0.459 62.489 62.100 -0.118 0.000 0.980 694 T CB 1.006 69.840 68.868 -0.057 0.000 1.044 694 T HN 0.255 nan 8.240 nan 0.000 0.501 695 G N 1.585 110.212 108.800 -0.288 0.000 2.176 695 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.253 695 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.253 695 G C -0.199 174.723 174.900 0.037 0.000 0.979 695 G CA -0.005 44.915 45.100 -0.300 0.000 0.641 695 G HN 0.579 nan 8.290 nan 0.000 0.530 696 E N 0.354 120.604 120.200 0.085 0.000 2.152 696 E HA 0.531 4.881 4.350 -0.000 0.000 0.285 696 E C 0.348 177.122 176.600 0.290 0.000 1.043 696 E CA -0.454 56.040 56.400 0.156 0.000 0.839 696 E CB 1.830 31.576 29.700 0.076 0.000 1.069 696 E HN 0.361 nan 8.360 nan 0.000 0.399 697 L N 0.000 121.398 121.223 0.291 0.000 2.949 697 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 697 L CA 0.000 54.984 54.840 0.240 0.000 0.813 697 L CB 0.000 42.089 42.059 0.050 0.000 0.961 697 L HN 0.000 nan 8.230 nan 0.000 0.502