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 1diq_1_C DATA FIRST_RESID 602 DATA SEQUENCE SQWGSGKNLY DKVCGHCHKP EVGVGPVLEG RGLPEAYIKD IVRNGFRAMP DATA SEQUENCE AFPASYVDDE SLTQVAEYLS SLPA 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 602 S HA 0.000 nan 4.470 nan 0.000 0.000 602 S C 0.000 174.587 174.600 -0.021 0.000 0.000 602 S CA 0.000 58.209 58.200 0.014 0.000 0.000 602 S CB 0.000 63.231 63.200 0.051 0.000 0.000 603 Q N -0.389 119.399 119.800 -0.020 0.000 2.123 603 Q HA 0.071 4.411 4.340 -0.000 0.000 0.199 603 Q C 0.712 176.502 176.000 -0.350 0.000 0.966 603 Q CA 1.684 57.386 55.803 -0.168 0.000 0.845 603 Q CB -0.073 28.602 28.738 -0.106 0.000 0.907 603 Q HN 0.744 nan 8.270 nan 0.000 0.439 604 W N -1.401 119.893 121.300 -0.009 0.000 3.008 604 W HA 0.340 5.000 4.660 -0.000 0.000 0.355 604 W C 1.237 177.742 176.519 -0.023 0.000 1.095 604 W CA 0.308 57.645 57.345 -0.014 0.000 1.738 604 W CB 0.953 30.407 29.460 -0.010 0.000 1.091 604 W HN 0.423 nan 8.180 nan 0.000 0.574 605 G N 0.767 109.641 108.800 0.123 0.000 4.039 605 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.220 605 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.220 605 G C 0.503 175.442 174.900 0.065 0.000 1.391 605 G CA 0.770 45.911 45.100 0.068 0.000 0.920 605 G HN 0.495 nan 8.290 nan 0.000 0.599 606 S N -0.585 115.158 115.700 0.071 0.000 2.661 606 S HA 0.698 5.168 4.470 -0.000 0.000 0.285 606 S C 1.099 175.697 174.600 -0.003 0.000 1.138 606 S CA 0.358 58.568 58.200 0.017 0.000 0.855 606 S CB 1.434 64.615 63.200 -0.033 0.000 1.136 606 S HN 1.661 nan 8.310 nan 0.000 0.484 607 G N 0.253 109.017 108.800 -0.059 0.000 2.464 607 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.217 607 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.217 607 G C 1.105 175.830 174.900 -0.291 0.000 1.138 607 G CA 0.594 45.642 45.100 -0.087 0.000 0.793 607 G HN 0.768 nan 8.290 nan 0.000 0.539 608 K N 0.485 120.533 120.400 -0.587 0.000 2.097 608 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 608 K C 2.209 178.617 176.600 -0.319 0.000 1.050 608 K CA 1.365 57.099 56.287 -0.923 0.000 0.938 608 K CB -0.171 31.830 32.500 -0.832 0.000 0.718 608 K HN 0.264 nan 8.250 nan 0.000 0.442 609 N N 0.590 119.194 118.700 -0.159 0.000 2.142 609 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 609 N C 1.693 177.188 175.510 -0.025 0.000 1.023 609 N CA 0.782 53.822 53.050 -0.017 0.000 0.852 609 N CB -0.101 38.439 38.487 0.087 0.000 0.998 609 N HN 0.161 nan 8.380 nan 0.000 0.424 610 L N -0.312 120.844 121.223 -0.111 0.000 2.046 610 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 610 L C 1.934 178.611 176.870 -0.322 0.000 1.077 610 L CA 1.642 56.221 54.840 -0.436 0.000 0.747 610 L CB -1.198 40.573 42.059 -0.480 0.000 0.896 610 L HN 0.270 nan 8.230 nan 0.000 0.432 611 Y N 0.321 120.461 120.300 -0.266 0.000 2.181 611 Y HA -0.230 4.320 4.550 -0.000 0.000 0.288 611 Y C 2.257 178.058 175.900 -0.166 0.000 1.146 611 Y CA 2.056 60.057 58.100 -0.165 0.000 1.164 611 Y CB -0.278 38.171 38.460 -0.018 0.000 0.982 611 Y HN 0.325 nan 8.280 nan 0.000 0.515 612 D N -0.383 119.907 120.400 -0.184 0.000 2.123 612 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 612 D C 1.901 178.021 176.300 -0.300 0.000 0.976 612 D CA 1.111 54.959 54.000 -0.254 0.000 0.831 612 D CB 0.057 40.794 40.800 -0.105 0.000 0.974 612 D HN 0.276 nan 8.370 nan 0.000 0.469 613 K N 0.156 120.463 120.400 -0.155 0.000 2.243 613 K HA 0.067 4.387 4.320 -0.000 0.000 0.201 613 K C 1.850 178.481 176.600 0.051 0.000 1.051 613 K CA 0.299 56.593 56.287 0.013 0.000 0.970 613 K CB 0.381 33.004 32.500 0.206 0.000 0.755 613 K HN 0.123 nan 8.250 nan 0.000 0.465 614 V N -0.427 119.374 119.914 -0.187 0.000 3.444 614 V HA -0.092 4.028 4.120 -0.000 0.000 0.210 614 V C 2.258 178.266 176.094 -0.143 0.000 1.217 614 V CA 0.454 62.669 62.300 -0.141 0.000 1.302 614 V CB -0.423 31.125 31.823 -0.458 0.000 1.341 614 V HN 0.109 nan 8.190 nan 0.000 0.522 615 C N 1.968 121.115 119.300 -0.254 0.000 2.413 615 C HA -0.082 4.378 4.460 -0.000 0.000 0.276 615 C C 2.835 177.718 174.990 -0.177 0.000 1.236 615 C CA 1.037 59.992 59.018 -0.104 0.000 1.735 615 C CB -1.742 26.013 27.740 0.026 0.000 2.031 615 C HN 0.738 nan 8.230 nan 0.000 0.474 616 G N -0.566 107.835 108.800 -0.665 0.000 2.498 616 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 616 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 616 G C 1.287 175.948 174.900 -0.397 0.000 1.119 616 G CA 0.650 45.259 45.100 -0.820 0.000 0.766 616 G HN 0.689 nan 8.290 nan 0.000 0.552 617 H N -0.816 118.132 119.070 -0.203 0.000 2.491 617 H HA 0.013 4.569 4.556 -0.000 0.000 0.290 617 H C 2.005 177.271 175.328 -0.103 0.000 1.050 617 H CA 1.044 57.022 56.048 -0.117 0.000 1.309 617 H CB 0.167 29.884 29.762 -0.075 0.000 1.392 617 H HN 0.398 nan 8.280 nan 0.000 0.554 618 C N -1.569 117.711 119.300 -0.033 0.000 2.735 618 C HA 0.102 4.562 4.460 -0.000 0.000 0.444 618 C C 2.328 177.178 174.990 -0.233 0.000 1.331 618 C CA -0.234 58.697 59.018 -0.145 0.000 2.225 618 C CB 0.081 27.687 27.740 -0.223 0.000 2.917 618 C HN 0.585 nan 8.230 nan 0.000 0.567 619 H N 1.041 120.106 119.070 -0.007 0.000 2.562 619 H HA 0.156 4.712 4.556 -0.000 0.000 0.267 619 H C 0.661 176.035 175.328 0.077 0.000 0.959 619 H CA 0.579 56.659 56.048 0.053 0.000 1.204 619 H CB 0.090 29.933 29.762 0.134 0.000 1.430 619 H HN 0.471 nan 8.280 nan 0.000 0.545 620 K N 1.413 121.869 120.400 0.094 0.000 2.436 620 K HA -0.019 4.301 4.320 -0.000 0.000 0.275 620 K C -1.593 175.062 176.600 0.091 0.000 0.999 620 K CA -1.305 55.044 56.287 0.103 0.000 0.980 620 K CB 0.748 33.244 32.500 -0.007 0.000 0.919 620 K HN -0.023 nan 8.250 nan 0.000 0.484 621 P HA -0.214 nan 4.420 nan 0.000 0.216 621 P C 0.099 177.426 177.300 0.046 0.000 1.150 621 P CA 1.407 64.549 63.100 0.069 0.000 0.843 621 P CB 0.255 31.992 31.700 0.062 0.000 0.787 622 E N -1.177 119.045 120.200 0.038 0.000 2.274 622 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 622 E C 1.760 178.372 176.600 0.020 0.000 0.996 622 E CA 0.729 57.144 56.400 0.026 0.000 0.840 622 E CB -0.926 28.787 29.700 0.022 0.000 0.772 622 E HN 0.140 nan 8.360 nan 0.000 0.491 623 V N -0.316 119.609 119.914 0.019 0.000 2.326 623 V HA 0.168 4.288 4.120 -0.000 0.000 0.237 623 V C 1.735 177.833 176.094 0.006 0.000 1.044 623 V CA 1.080 63.385 62.300 0.009 0.000 1.035 623 V CB -1.128 30.695 31.823 -0.001 0.000 0.675 623 V HN 0.415 nan 8.190 nan 0.000 0.470 624 G N -0.188 108.618 108.800 0.009 0.000 2.160 624 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.244 624 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.244 624 G C 0.553 175.446 174.900 -0.012 0.000 1.022 624 G CA 0.436 45.543 45.100 0.012 0.000 0.741 624 G HN 0.326 nan 8.290 nan 0.000 0.508 625 V N -0.348 119.536 119.914 -0.050 0.000 2.535 625 V HA 0.374 4.494 4.120 -0.000 0.000 0.246 625 V C 1.944 177.983 176.094 -0.092 0.000 1.045 625 V CA 2.180 64.438 62.300 -0.070 0.000 1.058 625 V CB -0.027 31.741 31.823 -0.092 0.000 0.689 625 V HN 0.954 nan 8.190 nan 0.000 0.461 626 G N -0.031 108.669 108.800 -0.167 0.000 2.537 626 G HA2 0.621 4.581 3.960 -0.000 0.000 0.308 626 G HA3 0.621 4.581 3.960 -0.000 0.000 0.308 626 G C -2.966 172.006 174.900 0.120 0.000 1.237 626 G CA -1.297 43.726 45.100 -0.130 0.000 0.968 626 G HN 0.072 nan 8.290 nan 0.000 0.481 627 P HA 0.180 nan 4.420 nan 0.000 0.272 627 P C 0.163 177.639 177.300 0.294 0.000 1.223 627 P CA -0.242 62.996 63.100 0.229 0.000 0.784 627 P CB 1.204 33.017 31.700 0.187 0.000 0.923 628 V N 3.442 123.460 119.914 0.173 0.000 2.599 628 V HA -0.075 4.045 4.120 -0.000 0.000 0.300 628 V C 1.747 177.883 176.094 0.070 0.000 1.034 628 V CA 0.736 63.117 62.300 0.135 0.000 1.115 628 V CB -0.338 31.532 31.823 0.079 0.000 0.934 628 V HN 0.445 nan 8.190 nan 0.000 0.485 629 L N 2.937 124.176 121.223 0.025 0.000 2.731 629 L HA 0.296 4.636 4.340 -0.000 0.000 0.240 629 L C 0.872 177.666 176.870 -0.127 0.000 1.120 629 L CA 0.045 54.841 54.840 -0.074 0.000 0.913 629 L CB 0.151 42.109 42.059 -0.169 0.000 1.213 629 L HN 0.624 nan 8.230 nan 0.000 0.515 630 E N 1.520 121.648 120.200 -0.120 0.000 2.328 630 E HA 0.214 4.564 4.350 -0.000 0.000 0.265 630 E C 0.873 177.386 176.600 -0.145 0.000 1.057 630 E CA 0.426 56.711 56.400 -0.192 0.000 0.916 630 E CB 0.505 30.119 29.700 -0.142 0.000 0.993 630 E HN 0.313 nan 8.360 nan 0.000 0.446 631 G N 3.739 112.432 108.800 -0.178 0.000 2.273 631 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.280 631 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.280 631 G C 0.687 175.532 174.900 -0.090 0.000 1.047 631 G CA 0.250 45.272 45.100 -0.131 0.000 0.869 631 G HN 0.606 nan 8.290 nan 0.000 0.502 632 R N -0.293 120.155 120.500 -0.087 0.000 2.362 632 R HA 0.343 4.683 4.340 -0.000 0.000 0.227 632 R C 1.929 178.194 176.300 -0.058 0.000 0.905 632 R CA 0.489 56.553 56.100 -0.060 0.000 1.067 632 R CB 0.234 30.507 30.300 -0.044 0.000 1.078 632 R HN 1.266 nan 8.270 nan 0.000 0.516 633 G N 2.124 110.884 108.800 -0.068 0.000 2.273 633 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.280 633 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.280 633 G C -0.022 174.852 174.900 -0.043 0.000 1.047 633 G CA 0.002 45.068 45.100 -0.058 0.000 0.869 633 G HN 0.186 nan 8.290 nan 0.000 0.502 634 L N 0.483 121.689 121.223 -0.029 0.000 2.410 634 L HA 0.277 4.617 4.340 -0.000 0.000 0.273 634 L C -1.376 175.516 176.870 0.037 0.000 1.144 634 L CA -1.741 53.111 54.840 0.020 0.000 0.863 634 L CB 0.544 42.653 42.059 0.084 0.000 1.140 634 L HN -0.024 nan 8.230 nan 0.000 0.463 635 P HA -0.044 nan 4.420 nan 0.000 0.265 635 P C 0.579 177.924 177.300 0.075 0.000 1.193 635 P CA -0.077 63.053 63.100 0.050 0.000 0.765 635 P CB 0.608 32.334 31.700 0.044 0.000 0.823 636 E N 2.837 123.058 120.200 0.035 0.000 2.118 636 E HA -0.266 4.084 4.350 -0.000 0.000 0.195 636 E C 1.560 178.177 176.600 0.029 0.000 0.992 636 E CA 1.505 57.918 56.400 0.022 0.000 0.804 636 E CB -0.140 29.568 29.700 0.013 0.000 0.741 636 E HN 0.525 nan 8.360 nan 0.000 0.458 637 A N -0.011 122.837 122.820 0.047 0.000 2.014 637 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 637 A C 1.894 179.524 177.584 0.076 0.000 1.163 637 A CA 1.110 53.176 52.037 0.049 0.000 0.652 637 A CB -0.575 18.454 19.000 0.048 0.000 0.808 637 A HN 0.529 nan 8.150 nan 0.000 0.449 638 Y N 0.211 120.490 120.300 -0.035 0.000 2.206 638 Y HA 0.005 4.555 4.550 -0.000 0.000 0.292 638 Y C 1.890 177.763 175.900 -0.045 0.000 1.123 638 Y CA 1.144 59.214 58.100 -0.049 0.000 1.142 638 Y CB -0.252 38.169 38.460 -0.065 0.000 1.006 638 Y HN 0.222 nan 8.280 nan 0.000 0.518 639 I N 0.258 120.727 120.570 -0.169 0.000 2.286 639 I HA -0.316 3.854 4.170 -0.000 0.000 0.248 639 I C 2.373 178.389 176.117 -0.169 0.000 1.115 639 I CA 1.603 62.768 61.300 -0.224 0.000 1.392 639 I CB -0.330 37.613 38.000 -0.095 0.000 1.065 639 I HN 0.154 nan 8.210 nan 0.000 0.418 640 K N 0.460 120.804 120.400 -0.093 0.000 2.148 640 K HA -0.189 4.131 4.320 -0.000 0.000 0.204 640 K C 1.610 178.175 176.600 -0.058 0.000 1.050 640 K CA 1.341 57.599 56.287 -0.048 0.000 0.942 640 K CB 0.071 32.564 32.500 -0.013 0.000 0.724 640 K HN 0.188 nan 8.250 nan 0.000 0.446 641 D N 0.177 120.516 120.400 -0.102 0.000 2.162 641 D HA -0.071 4.569 4.640 -0.000 0.000 0.203 641 D C 1.691 177.919 176.300 -0.119 0.000 0.967 641 D CA 0.683 54.630 54.000 -0.089 0.000 0.840 641 D CB 0.146 40.907 40.800 -0.066 0.000 0.972 641 D HN 0.076 nan 8.370 nan 0.000 0.482 642 I N 0.510 120.930 120.570 -0.250 0.000 2.353 642 I HA -0.137 4.033 4.170 -0.000 0.000 0.248 642 I C 2.364 178.466 176.117 -0.025 0.000 1.119 642 I CA 0.629 61.818 61.300 -0.185 0.000 1.417 642 I CB -0.943 36.838 38.000 -0.365 0.000 1.078 642 I HN -0.087 nan 8.210 nan 0.000 0.421 643 V N 0.874 120.776 119.914 -0.020 0.000 2.453 643 V HA -0.134 3.986 4.120 -0.000 0.000 0.247 643 V C 2.629 178.791 176.094 0.112 0.000 1.048 643 V CA 1.291 63.645 62.300 0.091 0.000 1.049 643 V CB -0.546 31.306 31.823 0.049 0.000 0.672 643 V HN 0.321 nan 8.190 nan 0.000 0.457 644 R N 0.238 120.771 120.500 0.056 0.000 2.119 644 R HA 0.057 4.397 4.340 -0.000 0.000 0.222 644 R C 1.834 178.162 176.300 0.047 0.000 1.088 644 R CA 0.828 56.964 56.100 0.060 0.000 0.984 644 R CB -0.522 29.804 30.300 0.043 0.000 0.884 644 R HN 0.566 nan 8.270 nan 0.000 0.447 645 N N -0.156 118.568 118.700 0.039 0.000 2.432 645 N HA 0.021 4.761 4.740 -0.000 0.000 0.174 645 N C 0.524 176.067 175.510 0.055 0.000 1.037 645 N CA 0.924 54.001 53.050 0.045 0.000 0.892 645 N CB 0.705 39.222 38.487 0.052 0.000 1.049 645 N HN 0.195 nan 8.380 nan 0.000 0.442 646 G N 1.388 110.232 108.800 0.073 0.000 2.722 646 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.686 646 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.686 646 G C -1.385 173.627 174.900 0.188 0.000 1.282 646 G CA -0.687 44.464 45.100 0.086 0.000 0.817 646 G HN 0.207 nan 8.290 nan 0.000 0.605 647 F N 4.320 124.270 119.950 -0.001 0.000 2.610 647 F HA 0.642 5.168 4.527 -0.000 0.000 0.355 647 F C 1.257 177.065 175.800 0.014 0.000 1.140 647 F CA -0.237 57.770 58.000 0.012 0.000 1.037 647 F CB 0.660 39.674 39.000 0.024 0.000 1.287 647 F HN 1.043 nan 8.300 nan 0.000 0.457 648 R N 2.275 122.493 120.500 -0.470 0.000 3.902 648 R HA -0.347 3.993 4.340 -0.000 0.000 0.356 648 R C 1.458 177.618 176.300 -0.233 0.000 0.284 648 R CA 2.152 57.992 56.100 -0.434 0.000 1.171 648 R CB -1.640 28.252 30.300 -0.681 0.000 0.939 648 R HN 0.632 nan 8.270 nan 0.000 0.580 649 A N 1.229 123.920 122.820 -0.216 0.000 2.067 649 A HA 0.049 4.369 4.320 -0.000 0.000 0.219 649 A C 1.321 178.859 177.584 -0.077 0.000 1.158 649 A CA 1.062 53.027 52.037 -0.120 0.000 0.661 649 A CB -0.203 18.739 19.000 -0.097 0.000 0.801 649 A HN 0.399 nan 8.150 nan 0.000 0.452 650 M N 1.905 121.478 119.600 -0.044 0.000 2.200 650 M HA 0.252 4.732 4.480 -0.000 0.000 0.355 650 M C -2.295 173.989 176.300 -0.027 0.000 1.283 650 M CA -2.093 53.217 55.300 0.018 0.000 1.124 650 M CB 1.093 33.776 32.600 0.137 0.000 1.625 650 M HN 0.035 nan 8.290 nan 0.000 0.463 651 P HA 0.311 nan 4.420 nan 0.000 0.276 651 P C -1.638 175.508 177.300 -0.256 0.000 1.261 651 P CA -0.523 62.436 63.100 -0.236 0.000 0.800 651 P CB 0.748 32.195 31.700 -0.422 0.000 1.066 652 A N 0.963 123.610 122.820 -0.289 0.000 2.312 652 A HA 0.673 4.993 4.320 -0.000 0.000 0.326 652 A C -1.003 176.377 177.584 -0.340 0.000 1.172 652 A CA -0.489 51.451 52.037 -0.161 0.000 0.821 652 A CB 0.118 19.080 19.000 -0.062 0.000 1.166 652 A HN 0.379 nan 8.150 nan 0.000 0.493 653 F N 1.983 121.900 119.950 -0.054 0.000 2.467 653 F HA 0.492 5.019 4.527 -0.000 0.000 0.336 653 F C -2.132 173.686 175.800 0.031 0.000 1.123 653 F CA -1.895 56.066 58.000 -0.066 0.000 0.964 653 F CB 1.918 40.837 39.000 -0.136 0.000 1.136 653 F HN 0.348 nan 8.300 nan 0.000 0.447 654 P HA 0.194 nan 4.420 nan 0.000 0.274 654 P C 0.209 177.652 177.300 0.239 0.000 1.256 654 P CA -0.132 63.087 63.100 0.199 0.000 0.795 654 P CB 0.891 32.693 31.700 0.169 0.000 1.038 655 A N 0.964 123.886 122.820 0.170 0.000 1.978 655 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 655 A C 2.057 179.747 177.584 0.177 0.000 1.170 655 A CA 2.252 54.384 52.037 0.158 0.000 0.636 655 A CB -1.807 17.257 19.000 0.107 0.000 0.810 655 A HN 0.613 nan 8.150 nan 0.000 0.448 656 S N -2.208 113.594 115.700 0.169 0.000 2.442 656 S HA -0.161 4.309 4.470 -0.000 0.000 0.236 656 S C 1.808 176.518 174.600 0.183 0.000 1.007 656 S CA 1.367 59.650 58.200 0.137 0.000 0.965 656 S CB -0.529 62.734 63.200 0.104 0.000 0.773 656 S HN 0.597 nan 8.310 nan 0.000 0.504 657 Y N 1.760 122.176 120.300 0.193 0.000 2.266 657 Y HA 0.422 4.972 4.550 -0.000 0.000 0.294 657 Y C 0.466 176.609 175.900 0.404 0.000 1.127 657 Y CA 0.181 58.454 58.100 0.288 0.000 1.140 657 Y CB 0.406 39.084 38.460 0.364 0.000 1.071 657 Y HN 0.113 nan 8.280 nan 0.000 0.525 658 V N 3.252 123.508 119.914 0.570 0.000 2.419 658 V HA 0.243 4.363 4.120 -0.000 0.000 0.287 658 V C -1.089 175.167 176.094 0.269 0.000 1.017 658 V CA -1.132 61.427 62.300 0.431 0.000 0.844 658 V CB 0.974 32.847 31.823 0.083 0.000 1.011 658 V HN 0.279 nan 8.190 nan 0.000 0.429 659 D N 2.270 122.826 120.400 0.259 0.000 2.377 659 D HA 0.116 4.756 4.640 -0.000 0.000 0.245 659 D C 0.729 177.099 176.300 0.117 0.000 1.196 659 D CA -0.488 53.608 54.000 0.160 0.000 0.962 659 D CB 0.925 41.802 40.800 0.127 0.000 1.127 659 D HN 0.291 nan 8.370 nan 0.000 0.471 660 D N -0.106 120.344 120.400 0.084 0.000 2.133 660 D HA -0.208 4.432 4.640 -0.000 0.000 0.195 660 D C 1.523 177.856 176.300 0.056 0.000 0.997 660 D CA 1.343 55.379 54.000 0.060 0.000 0.840 660 D CB -0.100 40.729 40.800 0.048 0.000 0.947 660 D HN 0.726 nan 8.370 nan 0.000 0.452 661 E N 0.040 120.279 120.200 0.065 0.000 2.110 661 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 661 E C 1.825 178.467 176.600 0.071 0.000 0.988 661 E CA 0.899 57.335 56.400 0.060 0.000 0.804 661 E CB 0.181 29.917 29.700 0.059 0.000 0.745 661 E HN 0.052 nan 8.360 nan 0.000 0.458 662 S N 0.280 116.042 115.700 0.103 0.000 2.428 662 S HA -0.015 4.455 4.470 -0.000 0.000 0.230 662 S C 1.840 176.461 174.600 0.036 0.000 1.014 662 S CA 0.362 58.630 58.200 0.113 0.000 0.957 662 S CB 0.004 63.348 63.200 0.241 0.000 0.784 662 S HN 0.253 nan 8.310 nan 0.000 0.499 663 L N 1.026 122.265 121.223 0.027 0.000 2.109 663 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 663 L C 2.574 179.445 176.870 0.002 0.000 1.086 663 L CA 1.048 55.885 54.840 -0.005 0.000 0.760 663 L CB -0.904 41.155 42.059 0.000 0.000 0.910 663 L HN 0.291 nan 8.230 nan 0.000 0.437 664 T N -0.947 113.618 114.554 0.018 0.000 2.777 664 T HA -0.211 4.139 4.350 -0.000 0.000 0.266 664 T C 1.882 176.595 174.700 0.023 0.000 1.040 664 T CA 1.228 63.339 62.100 0.019 0.000 1.141 664 T CB -0.114 68.768 68.868 0.024 0.000 0.868 664 T HN 0.370 nan 8.240 nan 0.000 0.444 665 Q N 0.010 119.829 119.800 0.031 0.000 2.079 665 Q HA -0.028 4.312 4.340 -0.000 0.000 0.200 665 Q C 2.523 178.553 176.000 0.050 0.000 0.974 665 Q CA 0.980 56.806 55.803 0.039 0.000 0.840 665 Q CB -0.374 28.389 28.738 0.041 0.000 0.898 665 Q HN 0.300 nan 8.270 nan 0.000 0.430 666 V N 0.516 120.446 119.914 0.027 0.000 2.548 666 V HA -0.172 3.948 4.120 -0.000 0.000 0.249 666 V C 2.008 178.116 176.094 0.023 0.000 1.055 666 V CA 1.627 63.951 62.300 0.040 0.000 1.065 666 V CB -0.365 31.452 31.823 -0.010 0.000 0.681 666 V HN 0.390 nan 8.190 nan 0.000 0.462 667 A N -0.825 121.994 122.820 -0.002 0.000 1.898 667 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 667 A C 2.214 179.783 177.584 -0.025 0.000 1.181 667 A CA 1.939 53.962 52.037 -0.023 0.000 0.620 667 A CB -0.551 18.442 19.000 -0.012 0.000 0.819 667 A HN 0.652 nan 8.150 nan 0.000 0.442 668 E N -1.734 118.469 120.200 0.005 0.000 2.106 668 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 668 E C 1.812 178.417 176.600 0.009 0.000 0.984 668 E CA 1.229 57.633 56.400 0.007 0.000 0.806 668 E CB -0.260 29.457 29.700 0.028 0.000 0.750 668 E HN 0.720 nan 8.360 nan 0.000 0.458 669 Y N 0.504 120.753 120.300 -0.084 0.000 2.242 669 Y HA -0.173 4.377 4.550 -0.000 0.000 0.291 669 Y C 1.771 177.572 175.900 -0.164 0.000 1.137 669 Y CA 0.941 58.975 58.100 -0.109 0.000 1.181 669 Y CB -0.110 38.283 38.460 -0.111 0.000 0.989 669 Y HN 0.077 nan 8.280 nan 0.000 0.527 670 L N -0.486 120.540 121.223 -0.330 0.000 2.093 670 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 670 L C 2.484 179.163 176.870 -0.318 0.000 1.085 670 L CA 1.717 56.299 54.840 -0.430 0.000 0.755 670 L CB -1.466 40.417 42.059 -0.293 0.000 0.904 670 L HN 0.182 nan 8.230 nan 0.000 0.435 671 S N -0.603 114.973 115.700 -0.206 0.000 2.406 671 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 671 S C 1.978 176.485 174.600 -0.155 0.000 1.020 671 S CA 1.169 59.281 58.200 -0.146 0.000 0.965 671 S CB -0.153 62.993 63.200 -0.090 0.000 0.798 671 S HN 0.647 nan 8.310 nan 0.000 0.488 672 S N 0.761 116.350 115.700 -0.186 0.000 2.522 672 S HA 0.187 4.657 4.470 -0.000 0.000 0.227 672 S C 0.561 175.044 174.600 -0.195 0.000 0.986 672 S CA 0.044 58.148 58.200 -0.159 0.000 0.929 672 S CB -0.426 62.706 63.200 -0.114 0.000 0.769 672 S HN 0.292 nan 8.310 nan 0.000 0.529 673 L N 2.494 123.545 121.223 -0.287 0.000 2.399 673 L HA 0.472 4.812 4.340 -0.000 0.000 0.265 673 L C -2.078 174.692 176.870 -0.166 0.000 1.089 673 L CA -2.431 52.251 54.840 -0.263 0.000 0.802 673 L CB 0.560 42.380 42.059 -0.399 0.000 1.180 673 L HN 0.076 nan 8.230 nan 0.000 0.454 674 P HA 0.224 nan 4.420 nan 0.000 0.278 674 P C -0.774 176.481 177.300 -0.075 0.000 1.238 674 P CA -0.417 62.636 63.100 -0.080 0.000 0.794 674 P CB 1.319 32.986 31.700 -0.054 0.000 0.955 675 A N 0.000 122.785 122.820 -0.058 0.000 0.000 675 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 675 A CA 0.000 52.010 52.037 -0.046 0.000 0.000 675 A CB 0.000 18.977 19.000 -0.038 0.000 0.000 675 A HN 0.000 nan 8.150 nan 0.000 0.000