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 2f8n_1_E DATA FIRST_RESID 638 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVGLFEDT NLCAIHAKRV TIMPKDIQLA RRIRGERA 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 638 P HA 0.000 nan 4.420 nan 0.000 0.216 638 P C 0.000 177.303 177.300 0.006 0.000 1.155 638 P CA 0.000 63.106 63.100 0.011 0.000 0.800 638 P CB 0.000 31.701 31.700 0.002 0.000 0.726 639 H N 2.499 121.528 119.070 -0.068 0.000 2.502 639 H HA 0.816 5.372 4.556 0.000 0.000 0.338 639 H C -0.592 174.660 175.328 -0.126 0.000 1.155 639 H CA -0.331 55.644 56.048 -0.121 0.000 1.237 639 H CB 1.861 31.529 29.762 -0.155 0.000 1.534 639 H HN 0.627 nan 8.280 nan 0.000 0.523 640 R N 4.408 124.541 120.500 -0.613 0.000 2.678 640 R HA 0.123 4.464 4.340 0.000 0.000 0.267 640 R C -1.782 174.299 176.300 -0.365 0.000 1.173 640 R CA -0.578 55.387 56.100 -0.225 0.000 1.061 640 R CB 0.269 30.514 30.300 -0.091 0.000 1.262 640 R HN 0.423 nan 8.270 nan 0.000 0.427 641 Y N 2.484 122.793 120.300 0.016 0.000 2.379 641 Y HA 0.261 4.811 4.550 0.000 0.000 0.337 641 Y C 1.009 176.901 175.900 -0.014 0.000 1.238 641 Y CA 0.044 58.158 58.100 0.024 0.000 1.405 641 Y CB 0.702 39.220 38.460 0.098 0.000 1.310 641 Y HN 0.298 nan 8.280 nan 0.000 0.569 642 R N 3.289 123.881 120.500 0.153 0.000 2.539 642 R HA 0.193 4.533 4.340 0.000 0.000 0.275 642 R C -2.425 173.924 176.300 0.081 0.000 1.077 642 R CA -1.836 54.310 56.100 0.076 0.000 1.097 642 R CB -0.253 30.077 30.300 0.050 0.000 1.018 642 R HN 0.387 nan 8.270 nan 0.000 0.483 643 P HA -0.040 nan 4.420 nan 0.000 0.261 643 P C 0.429 177.745 177.300 0.027 0.000 1.203 643 P CA 0.698 63.820 63.100 0.036 0.000 0.767 643 P CB 0.834 32.548 31.700 0.023 0.000 0.785 644 G N 3.127 111.939 108.800 0.020 0.000 2.481 644 G HA2 -0.238 3.722 3.960 0.000 0.000 0.200 644 G HA3 -0.238 3.722 3.960 0.000 0.000 0.200 644 G C 1.162 176.061 174.900 -0.002 0.000 1.012 644 G CA 0.292 45.396 45.100 0.007 0.000 0.676 644 G HN 0.395 nan 8.290 nan 0.000 0.488 645 T N 1.483 116.045 114.554 0.013 0.000 2.720 645 T HA -0.065 4.286 4.350 0.000 0.000 0.268 645 T C 2.438 177.079 174.700 -0.099 0.000 1.037 645 T CA 2.070 64.163 62.100 -0.012 0.000 1.144 645 T CB -0.239 68.672 68.868 0.072 0.000 0.864 645 T HN 0.339 nan 8.240 nan 0.000 0.444 646 V N 1.517 121.370 119.914 -0.102 0.000 2.488 646 V HA -0.031 4.089 4.120 0.000 0.000 0.246 646 V C 2.889 178.938 176.094 -0.076 0.000 1.046 646 V CA 1.247 63.462 62.300 -0.142 0.000 1.053 646 V CB -1.241 30.520 31.823 -0.104 0.000 0.679 646 V HN 0.504 nan 8.190 nan 0.000 0.458 647 A N 0.316 123.112 122.820 -0.040 0.000 1.883 647 A HA -0.191 4.129 4.320 0.000 0.000 0.217 647 A C 2.221 179.790 177.584 -0.024 0.000 1.186 647 A CA 1.954 53.977 52.037 -0.024 0.000 0.624 647 A CB -0.620 18.368 19.000 -0.020 0.000 0.822 647 A HN 0.494 nan 8.150 nan 0.000 0.444 648 L N -1.333 119.871 121.223 -0.031 0.000 2.131 648 L HA -0.166 4.174 4.340 0.000 0.000 0.210 648 L C 2.853 179.697 176.870 -0.042 0.000 1.092 648 L CA 1.147 55.969 54.840 -0.028 0.000 0.759 648 L CB -0.465 41.580 42.059 -0.024 0.000 0.903 648 L HN 0.377 nan 8.230 nan 0.000 0.435 649 R N 0.276 120.734 120.500 -0.070 0.000 2.083 649 R HA -0.198 4.142 4.340 0.000 0.000 0.237 649 R C 2.182 178.430 176.300 -0.087 0.000 1.137 649 R CA 1.877 57.919 56.100 -0.097 0.000 0.951 649 R CB -0.218 29.993 30.300 -0.149 0.000 0.851 649 R HN 0.481 nan 8.270 nan 0.000 0.434 650 E N 0.203 120.373 120.200 -0.050 0.000 2.051 650 E HA -0.185 4.166 4.350 0.000 0.000 0.192 650 E C 2.120 178.758 176.600 0.064 0.000 0.991 650 E CA 1.259 57.664 56.400 0.009 0.000 0.799 650 E CB -0.165 29.618 29.700 0.138 0.000 0.748 650 E HN 0.338 nan 8.360 nan 0.000 0.449 651 I N 1.011 121.609 120.570 0.047 0.000 2.151 651 I HA -0.357 3.813 4.170 0.000 0.000 0.243 651 I C 2.537 178.667 176.117 0.022 0.000 1.080 651 I CA 1.445 62.772 61.300 0.046 0.000 1.339 651 I CB -0.356 37.650 38.000 0.011 0.000 1.039 651 I HN 0.097 nan 8.210 nan 0.000 0.409 652 R N 0.178 120.667 120.500 -0.018 0.000 2.070 652 R HA -0.198 4.143 4.340 0.000 0.000 0.233 652 R C 2.449 178.710 176.300 -0.064 0.000 1.137 652 R CA 1.562 57.640 56.100 -0.036 0.000 0.945 652 R CB -0.526 29.745 30.300 -0.049 0.000 0.845 652 R HN 0.339 nan 8.270 nan 0.000 0.430 653 R N 0.507 120.929 120.500 -0.131 0.000 2.115 653 R HA -0.221 4.119 4.340 0.000 0.000 0.239 653 R C 1.867 178.017 176.300 -0.250 0.000 1.133 653 R CA 2.039 57.986 56.100 -0.255 0.000 0.935 653 R CB -0.496 29.524 30.300 -0.465 0.000 0.853 653 R HN 0.313 nan 8.270 nan 0.000 0.433 654 Y N 0.253 120.533 120.300 -0.034 0.000 2.571 654 Y HA -0.059 4.491 4.550 0.000 0.000 0.294 654 Y C 2.320 178.206 175.900 -0.024 0.000 1.141 654 Y CA 0.736 58.818 58.100 -0.030 0.000 1.308 654 Y CB 0.220 38.658 38.460 -0.037 0.000 1.002 654 Y HN 0.297 nan 8.280 nan 0.000 0.551 655 Q N -0.116 119.738 119.800 0.090 0.000 2.398 655 Q HA -0.089 4.251 4.340 0.000 0.000 0.204 655 Q C 1.961 177.976 176.000 0.025 0.000 0.932 655 Q CA 0.506 56.340 55.803 0.053 0.000 0.916 655 Q CB 0.209 28.967 28.738 0.033 0.000 1.024 655 Q HN 0.399 nan 8.270 nan 0.000 0.504 656 K N 0.754 121.156 120.400 0.004 0.000 2.284 656 K HA 0.007 4.327 4.320 0.000 0.000 0.198 656 K C 0.773 177.370 176.600 -0.005 0.000 1.048 656 K CA 0.432 56.712 56.287 -0.011 0.000 0.987 656 K CB 0.433 32.912 32.500 -0.035 0.000 0.800 656 K HN 0.077 nan 8.250 nan 0.000 0.486 657 S N -0.731 114.973 115.700 0.007 0.000 2.730 657 S HA 0.184 4.655 4.470 0.000 0.000 0.284 657 S C 0.626 175.251 174.600 0.041 0.000 1.153 657 S CA -0.127 58.084 58.200 0.019 0.000 0.995 657 S CB 1.503 64.715 63.200 0.021 0.000 1.058 657 S HN 0.226 nan 8.310 nan 0.000 0.552 658 T N -3.007 111.568 114.554 0.035 0.000 3.144 658 T HA 0.206 4.557 4.350 0.000 0.000 0.290 658 T C 0.228 174.943 174.700 0.025 0.000 0.966 658 T CA -0.349 61.768 62.100 0.029 0.000 0.907 658 T CB -0.263 68.614 68.868 0.015 0.000 1.152 658 T HN 0.792 nan 8.240 nan 0.000 0.532 659 E N 2.312 122.533 120.200 0.036 0.000 2.390 659 E HA 0.215 4.565 4.350 0.000 0.000 0.261 659 E C -0.346 176.260 176.600 0.010 0.000 1.076 659 E CA -0.558 55.856 56.400 0.023 0.000 0.905 659 E CB 0.874 30.595 29.700 0.035 0.000 0.984 659 E HN 0.451 nan 8.360 nan 0.000 0.427 660 L N 2.755 123.965 121.223 -0.020 0.000 2.499 660 L HA -0.054 4.287 4.340 0.000 0.000 0.273 660 L C 1.431 178.270 176.870 -0.052 0.000 1.195 660 L CA -0.094 54.711 54.840 -0.057 0.000 0.882 660 L CB 0.203 42.206 42.059 -0.093 0.000 1.133 660 L HN 0.536 nan 8.230 nan 0.000 0.483 661 L N 4.233 125.410 121.223 -0.078 0.000 2.446 661 L HA 0.187 4.527 4.340 0.000 0.000 0.219 661 L C 0.611 177.431 176.870 -0.084 0.000 1.116 661 L CA 0.262 55.044 54.840 -0.098 0.000 0.844 661 L CB -0.050 41.910 42.059 -0.165 0.000 0.970 661 L HN 0.505 nan 8.230 nan 0.000 0.457 662 I N 0.180 120.699 120.570 -0.085 0.000 2.499 662 I HA 0.199 4.369 4.170 0.000 0.000 0.296 662 I C 0.362 176.461 176.117 -0.030 0.000 0.992 662 I CA -0.857 60.413 61.300 -0.049 0.000 1.297 662 I CB 0.949 38.913 38.000 -0.060 0.000 1.410 662 I HN -0.014 nan 8.210 nan 0.000 0.507 663 R N 4.735 125.245 120.500 0.016 0.000 2.522 663 R HA 0.054 4.394 4.340 0.000 0.000 0.284 663 R C 0.984 177.318 176.300 0.057 0.000 1.032 663 R CA -0.181 55.936 56.100 0.029 0.000 1.049 663 R CB 0.310 30.633 30.300 0.037 0.000 0.956 663 R HN 0.503 nan 8.270 nan 0.000 0.422 664 K N 2.880 123.304 120.400 0.041 0.000 1.978 664 K HA -0.175 4.145 4.320 0.000 0.000 0.214 664 K C 1.894 178.559 176.600 0.108 0.000 1.049 664 K CA 1.179 57.506 56.287 0.066 0.000 0.939 664 K CB -0.470 32.052 32.500 0.037 0.000 0.721 664 K HN 0.485 nan 8.250 nan 0.000 0.441 665 L N 1.146 122.409 121.223 0.067 0.000 1.971 665 L HA -0.180 4.160 4.340 0.000 0.000 0.215 665 L C -0.650 176.252 176.870 0.052 0.000 1.072 665 L CA 2.045 56.915 54.840 0.050 0.000 0.758 665 L CB -1.510 40.567 42.059 0.031 0.000 0.889 665 L HN 0.110 nan 8.230 nan 0.000 0.433 666 P HA -0.258 nan 4.420 nan 0.000 0.216 666 P C 1.507 178.841 177.300 0.058 0.000 1.154 666 P CA 1.671 64.801 63.100 0.050 0.000 0.865 666 P CB -0.171 31.567 31.700 0.063 0.000 0.789 667 F N 0.111 120.043 119.950 -0.030 0.000 2.146 667 F HA -0.154 4.373 4.527 0.000 0.000 0.298 667 F C 2.490 178.248 175.800 -0.071 0.000 1.096 667 F CA 1.481 59.456 58.000 -0.041 0.000 1.275 667 F CB -0.681 38.298 39.000 -0.035 0.000 1.008 667 F HN -0.131 nan 8.300 nan 0.000 0.480 668 Q N 0.116 119.918 119.800 0.004 0.000 2.096 668 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 668 Q C 2.391 178.267 176.000 -0.207 0.000 0.982 668 Q CA 1.803 57.535 55.803 -0.118 0.000 0.850 668 Q CB -0.067 28.654 28.738 -0.029 0.000 0.901 668 Q HN 0.402 nan 8.270 nan 0.000 0.422 669 R N -0.069 120.352 120.500 -0.131 0.000 2.070 669 R HA -0.177 4.163 4.340 0.000 0.000 0.232 669 R C 2.424 178.622 176.300 -0.170 0.000 1.138 669 R CA 1.406 57.437 56.100 -0.116 0.000 0.936 669 R CB -0.702 29.558 30.300 -0.066 0.000 0.839 669 R HN 0.263 nan 8.270 nan 0.000 0.429 670 L N 1.148 122.244 121.223 -0.212 0.000 2.089 670 L HA -0.191 4.149 4.340 0.000 0.000 0.213 670 L C 2.036 178.721 176.870 -0.308 0.000 1.079 670 L CA 1.677 56.371 54.840 -0.243 0.000 0.758 670 L CB -0.380 41.507 42.059 -0.288 0.000 0.891 670 L HN -0.039 nan 8.230 nan 0.000 0.433 671 V N -0.281 119.354 119.914 -0.465 0.000 2.379 671 V HA -0.219 3.901 4.120 0.000 0.000 0.245 671 V C 2.703 178.614 176.094 -0.305 0.000 1.044 671 V CA 2.002 64.026 62.300 -0.461 0.000 1.036 671 V CB -0.604 30.827 31.823 -0.652 0.000 0.664 671 V HN 0.453 nan 8.190 nan 0.000 0.453 672 R N -0.188 120.146 120.500 -0.277 0.000 2.092 672 R HA -0.166 4.174 4.340 0.000 0.000 0.231 672 R C 2.360 178.652 176.300 -0.014 0.000 1.119 672 R CA 1.540 57.581 56.100 -0.097 0.000 0.970 672 R CB -0.294 29.968 30.300 -0.064 0.000 0.864 672 R HN 0.640 nan 8.270 nan 0.000 0.440 673 E N 1.306 121.470 120.200 -0.060 0.000 2.023 673 E HA -0.228 4.123 4.350 0.000 0.000 0.196 673 E C 1.953 178.545 176.600 -0.012 0.000 1.003 673 E CA 1.475 57.854 56.400 -0.036 0.000 0.809 673 E CB -0.071 29.592 29.700 -0.061 0.000 0.755 673 E HN 0.256 nan 8.360 nan 0.000 0.449 674 I N 0.969 121.526 120.570 -0.022 0.000 2.208 674 I HA -0.304 3.866 4.170 0.000 0.000 0.245 674 I C 2.654 178.884 176.117 0.187 0.000 1.097 674 I CA 1.164 62.483 61.300 0.032 0.000 1.363 674 I CB -0.461 37.558 38.000 0.032 0.000 1.051 674 I HN 0.228 nan 8.210 nan 0.000 0.413 675 A N 0.026 122.971 122.820 0.207 0.000 1.902 675 A HA -0.281 4.040 4.320 0.000 0.000 0.217 675 A C 2.323 180.068 177.584 0.268 0.000 1.181 675 A CA 1.833 54.062 52.037 0.321 0.000 0.623 675 A CB -0.695 18.570 19.000 0.441 0.000 0.818 675 A HN 0.522 nan 8.150 nan 0.000 0.443 676 Q N -0.428 119.474 119.800 0.171 0.000 2.119 676 Q HA -0.174 4.166 4.340 0.000 0.000 0.201 676 Q C 0.085 176.136 176.000 0.085 0.000 0.972 676 Q CA 1.445 57.317 55.803 0.115 0.000 0.847 676 Q CB -0.088 28.692 28.738 0.071 0.000 0.903 676 Q HN 0.466 nan 8.270 nan 0.000 0.433 677 D N -0.543 119.880 120.400 0.039 0.000 2.663 677 D HA 0.093 4.733 4.640 0.000 0.000 0.243 677 D C -0.388 175.836 176.300 -0.126 0.000 1.218 677 D CA 0.347 54.312 54.000 -0.058 0.000 0.846 677 D CB -0.101 40.626 40.800 -0.120 0.000 1.014 677 D HN 0.297 nan 8.370 nan 0.000 0.476 678 F N -0.622 119.332 119.950 0.007 0.000 2.495 678 F HA 0.137 4.664 4.527 0.000 0.000 0.326 678 F C 0.453 176.254 175.800 0.002 0.000 0.815 678 F CA -0.269 57.734 58.000 0.005 0.000 1.045 678 F CB 1.127 40.135 39.000 0.014 0.000 0.946 678 F HN -0.344 nan 8.300 nan 0.000 0.683 679 K N 1.457 121.998 120.400 0.235 0.000 2.575 679 K HA 0.241 4.562 4.320 0.000 0.000 0.255 679 K C -0.994 175.656 176.600 0.082 0.000 0.953 679 K CA -0.030 56.327 56.287 0.116 0.000 0.840 679 K CB 1.660 34.200 32.500 0.066 0.000 1.303 679 K HN 0.171 nan 8.250 nan 0.000 0.438 680 T N -0.287 114.299 114.554 0.052 0.000 2.874 680 T HA 0.337 4.687 4.350 0.000 0.000 0.281 680 T C -0.119 174.594 174.700 0.022 0.000 0.994 680 T CA -0.201 61.923 62.100 0.040 0.000 1.015 680 T CB 0.551 69.436 68.868 0.029 0.000 1.028 680 T HN 0.588 nan 8.240 nan 0.000 0.523 681 D N -0.218 120.196 120.400 0.022 0.000 2.746 681 D HA -0.118 4.522 4.640 0.000 0.000 0.236 681 D C -0.619 175.675 176.300 -0.010 0.000 1.129 681 D CA 0.512 54.518 54.000 0.009 0.000 0.691 681 D CB -1.620 39.181 40.800 0.001 0.000 1.077 681 D HN 0.572 nan 8.370 nan 0.000 0.432 682 L N -0.320 120.898 121.223 -0.007 0.000 2.344 682 L HA 0.533 4.873 4.340 0.000 0.000 0.272 682 L C 1.097 177.927 176.870 -0.067 0.000 1.035 682 L CA -0.705 54.085 54.840 -0.084 0.000 0.807 682 L CB 1.501 43.478 42.059 -0.137 0.000 1.237 682 L HN -0.172 nan 8.230 nan 0.000 0.442 683 R N 1.196 121.600 120.500 -0.160 0.000 2.778 683 R HA 0.619 4.959 4.340 0.000 0.000 0.277 683 R C -1.630 174.535 176.300 -0.224 0.000 0.977 683 R CA -0.689 55.368 56.100 -0.071 0.000 0.950 683 R CB 2.149 32.424 30.300 -0.041 0.000 1.165 683 R HN 0.296 nan 8.270 nan 0.000 0.474 684 F N 0.973 120.926 119.950 0.006 0.000 2.529 684 F HA 0.273 4.800 4.527 0.001 0.000 0.320 684 F C 0.190 175.998 175.800 0.013 0.000 1.118 684 F CA -0.718 57.288 58.000 0.009 0.000 0.915 684 F CB 2.122 41.130 39.000 0.013 0.000 1.161 684 F HN 0.213 nan 8.300 nan 0.000 0.445 685 Q N 1.593 121.496 119.800 0.172 0.000 2.352 685 Q HA 0.151 4.491 4.340 0.000 0.000 0.260 685 Q C 1.164 177.253 176.000 0.148 0.000 0.976 685 Q CA 0.194 56.068 55.803 0.118 0.000 0.881 685 Q CB 1.135 29.916 28.738 0.072 0.000 1.235 685 Q HN 0.877 nan 8.270 nan 0.000 0.419 686 S N 1.195 116.956 115.700 0.102 0.000 2.365 686 S HA -0.269 4.202 4.470 0.000 0.000 0.225 686 S C 1.936 176.588 174.600 0.086 0.000 1.039 686 S CA 1.767 60.020 58.200 0.088 0.000 1.033 686 S CB -0.637 62.599 63.200 0.060 0.000 0.887 686 S HN 0.745 nan 8.310 nan 0.000 0.447 687 S N 3.440 119.185 115.700 0.075 0.000 2.374 687 S HA -0.079 4.392 4.470 0.000 0.000 0.227 687 S C 2.135 176.789 174.600 0.089 0.000 1.037 687 S CA 1.064 59.304 58.200 0.067 0.000 1.024 687 S CB -1.188 62.043 63.200 0.052 0.000 0.861 687 S HN 0.839 nan 8.310 nan 0.000 0.456 688 A N 1.803 124.700 122.820 0.129 0.000 1.883 688 A HA -0.009 4.311 4.320 0.000 0.000 0.217 688 A C 2.467 180.146 177.584 0.159 0.000 1.186 688 A CA 1.861 54.002 52.037 0.173 0.000 0.624 688 A CB -1.276 17.898 19.000 0.289 0.000 0.822 688 A HN 0.447 nan 8.150 nan 0.000 0.444 689 V N -0.527 119.467 119.914 0.134 0.000 2.332 689 V HA -0.300 3.820 4.120 0.000 0.000 0.248 689 V C 2.639 178.807 176.094 0.123 0.000 1.055 689 V CA 2.171 64.514 62.300 0.071 0.000 1.038 689 V CB -0.691 31.141 31.823 0.015 0.000 0.651 689 V HN 0.496 nan 8.190 nan 0.000 0.450 690 M N -0.074 119.575 119.600 0.081 0.000 2.159 690 M HA -0.052 4.428 4.480 0.000 0.000 0.263 690 M C 2.280 178.600 176.300 0.033 0.000 1.063 690 M CA 1.887 57.211 55.300 0.040 0.000 1.110 690 M CB -1.572 31.045 32.600 0.029 0.000 1.374 690 M HN 0.366 nan 8.290 nan 0.000 0.411 691 A N -0.070 122.785 122.820 0.058 0.000 1.865 691 A HA -0.164 4.157 4.320 0.000 0.000 0.217 691 A C 2.296 179.918 177.584 0.063 0.000 1.191 691 A CA 1.552 53.621 52.037 0.053 0.000 0.623 691 A CB -1.073 17.965 19.000 0.064 0.000 0.826 691 A HN 0.472 nan 8.150 nan 0.000 0.444 692 L N -0.934 120.357 121.223 0.113 0.000 2.081 692 L HA -0.289 4.051 4.340 0.000 0.000 0.212 692 L C 2.937 179.906 176.870 0.164 0.000 1.080 692 L CA 2.009 56.952 54.840 0.171 0.000 0.754 692 L CB -0.447 41.752 42.059 0.232 0.000 0.893 692 L HN 0.615 nan 8.230 nan 0.000 0.433 693 Q N -0.468 119.338 119.800 0.009 0.000 2.083 693 Q HA -0.188 4.152 4.340 0.000 0.000 0.198 693 Q C 2.168 178.025 176.000 -0.237 0.000 0.969 693 Q CA 0.990 56.512 55.803 -0.468 0.000 0.838 693 Q CB 0.191 28.492 28.738 -0.729 0.000 0.900 693 Q HN 0.342 nan 8.270 nan 0.000 0.436 694 E N 0.440 120.572 120.200 -0.112 0.000 2.070 694 E HA -0.226 4.125 4.350 0.000 0.000 0.197 694 E C 1.847 178.435 176.600 -0.021 0.000 1.004 694 E CA 1.356 57.721 56.400 -0.060 0.000 0.805 694 E CB -0.355 29.331 29.700 -0.023 0.000 0.744 694 E HN 0.468 nan 8.360 nan 0.000 0.451 695 A N 0.793 123.618 122.820 0.008 0.000 1.877 695 A HA -0.164 4.156 4.320 0.000 0.000 0.216 695 A C 2.535 180.164 177.584 0.074 0.000 1.186 695 A CA 2.012 54.075 52.037 0.043 0.000 0.620 695 A CB -0.609 18.417 19.000 0.044 0.000 0.822 695 A HN 0.208 nan 8.150 nan 0.000 0.443 696 S N -0.479 115.261 115.700 0.067 0.000 2.368 696 S HA -0.155 4.315 4.470 0.000 0.000 0.225 696 S C 1.883 176.547 174.600 0.106 0.000 1.030 696 S CA 1.510 59.781 58.200 0.119 0.000 0.999 696 S CB -0.267 63.046 63.200 0.189 0.000 0.844 696 S HN 0.683 nan 8.310 nan 0.000 0.459 697 E N 0.833 121.031 120.200 -0.004 0.000 2.107 697 E HA 0.007 4.357 4.350 0.000 0.000 0.191 697 E C 2.347 178.966 176.600 0.031 0.000 0.982 697 E CA 0.754 57.151 56.400 -0.006 0.000 0.809 697 E CB -0.178 29.474 29.700 -0.080 0.000 0.756 697 E HN 0.484 nan 8.360 nan 0.000 0.459 698 A N 0.901 123.744 122.820 0.039 0.000 1.902 698 A HA -0.217 4.103 4.320 0.000 0.000 0.217 698 A C 2.020 179.633 177.584 0.048 0.000 1.181 698 A CA 1.331 53.392 52.037 0.040 0.000 0.623 698 A CB -0.785 18.241 19.000 0.043 0.000 0.818 698 A HN 0.406 nan 8.150 nan 0.000 0.443 699 Y N 0.731 121.021 120.300 -0.017 0.000 2.097 699 Y HA -0.229 4.322 4.550 0.000 0.000 0.282 699 Y C 1.945 177.810 175.900 -0.060 0.000 1.152 699 Y CA 2.094 60.176 58.100 -0.030 0.000 1.136 699 Y CB -0.449 37.997 38.460 -0.023 0.000 0.975 699 Y HN 0.211 nan 8.280 nan 0.000 0.498 700 L N -1.108 120.010 121.223 -0.175 0.000 2.083 700 L HA -0.207 4.133 4.340 0.000 0.000 0.209 700 L C 2.403 179.138 176.870 -0.225 0.000 1.083 700 L CA 1.040 55.678 54.840 -0.336 0.000 0.752 700 L CB -0.754 41.246 42.059 -0.099 0.000 0.899 700 L HN 0.145 nan 8.230 nan 0.000 0.433 701 V N 0.271 120.167 119.914 -0.030 0.000 2.407 701 V HA -0.209 3.911 4.120 0.000 0.000 0.248 701 V C 2.585 178.676 176.094 -0.006 0.000 1.055 701 V CA 1.977 64.319 62.300 0.070 0.000 1.049 701 V CB -1.073 30.780 31.823 0.050 0.000 0.662 701 V HN 0.572 nan 8.190 nan 0.000 0.455 702 G N -0.319 108.415 108.800 -0.111 0.000 2.433 702 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 702 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 702 G C 1.559 176.344 174.900 -0.192 0.000 1.186 702 G CA 1.047 46.070 45.100 -0.128 0.000 0.779 702 G HN 0.421 nan 8.290 nan 0.000 0.543 703 L N -0.056 120.929 121.223 -0.397 0.000 2.043 703 L HA 0.025 4.365 4.340 0.000 0.000 0.212 703 L C 2.623 179.328 176.870 -0.275 0.000 1.075 703 L CA 1.601 56.179 54.840 -0.437 0.000 0.752 703 L CB -0.602 41.028 42.059 -0.714 0.000 0.891 703 L HN 0.288 nan 8.230 nan 0.000 0.432 704 F N -0.336 119.533 119.950 -0.135 0.000 2.171 704 F HA -0.213 4.314 4.527 0.000 0.000 0.300 704 F C 2.371 178.133 175.800 -0.063 0.000 1.090 704 F CA 1.183 59.133 58.000 -0.084 0.000 1.293 704 F CB -0.129 38.827 39.000 -0.072 0.000 1.013 704 F HN 0.179 nan 8.300 nan 0.000 0.486 705 E N 0.306 120.568 120.200 0.104 0.000 2.031 705 E HA -0.219 4.132 4.350 0.000 0.000 0.193 705 E C 1.767 178.382 176.600 0.026 0.000 0.994 705 E CA 1.542 57.973 56.400 0.052 0.000 0.800 705 E CB -0.171 29.542 29.700 0.021 0.000 0.752 705 E HN 0.287 nan 8.360 nan 0.000 0.447 706 D N -0.054 120.339 120.400 -0.011 0.000 2.149 706 D HA -0.129 4.511 4.640 0.000 0.000 0.198 706 D C 1.962 178.257 176.300 -0.008 0.000 0.990 706 D CA 1.293 55.278 54.000 -0.025 0.000 0.839 706 D CB -0.495 40.271 40.800 -0.057 0.000 0.948 706 D HN 0.112 nan 8.370 nan 0.000 0.460 707 T N 0.478 115.036 114.554 0.007 0.000 2.746 707 T HA -0.149 4.201 4.350 0.000 0.000 0.267 707 T C 1.744 176.482 174.700 0.064 0.000 1.039 707 T CA 1.225 63.349 62.100 0.040 0.000 1.142 707 T CB -0.260 68.663 68.868 0.091 0.000 0.866 707 T HN 0.074 nan 8.240 nan 0.000 0.444 708 N N 0.808 119.554 118.700 0.077 0.000 2.188 708 N HA 0.034 4.774 4.740 0.000 0.000 0.184 708 N C 1.708 177.245 175.510 0.045 0.000 1.018 708 N CA 0.865 53.950 53.050 0.059 0.000 0.858 708 N CB -0.378 38.140 38.487 0.052 0.000 0.989 708 N HN 0.331 nan 8.380 nan 0.000 0.426 709 L N -0.621 120.623 121.223 0.036 0.000 2.046 709 L HA -0.202 4.138 4.340 0.000 0.000 0.208 709 L C 2.357 179.256 176.870 0.049 0.000 1.077 709 L CA 0.835 55.696 54.840 0.035 0.000 0.747 709 L CB -0.664 41.403 42.059 0.013 0.000 0.896 709 L HN 0.311 nan 8.230 nan 0.000 0.432 710 C N -0.067 119.250 119.300 0.029 0.000 2.413 710 C HA -0.174 4.286 4.460 0.000 0.000 0.276 710 C C 3.175 178.216 174.990 0.084 0.000 1.248 710 C CA 0.825 59.864 59.018 0.035 0.000 1.742 710 C CB -1.002 26.743 27.740 0.008 0.000 2.017 710 C HN 0.625 nan 8.230 nan 0.000 0.481 711 A N 0.327 123.187 122.820 0.066 0.000 1.877 711 A HA -0.111 4.209 4.320 0.000 0.000 0.216 711 A C 1.996 179.621 177.584 0.068 0.000 1.186 711 A CA 1.577 53.652 52.037 0.062 0.000 0.620 711 A CB -0.613 18.415 19.000 0.048 0.000 0.822 711 A HN 0.596 nan 8.150 nan 0.000 0.443 712 I N -1.218 119.393 120.570 0.069 0.000 2.264 712 I HA -0.290 3.881 4.170 0.000 0.000 0.248 712 I C 2.442 178.606 176.117 0.079 0.000 1.111 712 I CA 1.803 63.139 61.300 0.060 0.000 1.382 712 I CB -0.458 37.575 38.000 0.054 0.000 1.060 712 I HN 0.538 nan 8.210 nan 0.000 0.418 713 H N 1.122 120.196 119.070 0.008 0.000 2.422 713 H HA -0.058 4.499 4.556 0.000 0.000 0.298 713 H C 1.797 177.129 175.328 0.006 0.000 1.098 713 H CA 1.486 57.538 56.048 0.006 0.000 1.315 713 H CB 0.136 29.902 29.762 0.006 0.000 1.382 713 H HN 0.310 nan 8.280 nan 0.000 0.523 714 A N 0.111 122.976 122.820 0.075 0.000 2.476 714 A HA 0.196 4.516 4.320 0.000 0.000 0.263 714 A C 0.362 177.941 177.584 -0.008 0.000 1.342 714 A CA -0.007 52.040 52.037 0.016 0.000 0.926 714 A CB -0.441 18.593 19.000 0.057 0.000 1.019 714 A HN 0.504 nan 8.150 nan 0.000 0.515 715 K N -0.507 119.880 120.400 -0.023 0.000 3.148 715 K HA -0.195 4.126 4.320 0.000 0.000 0.267 715 K C -0.188 176.411 176.600 -0.001 0.000 0.996 715 K CA 0.975 57.252 56.287 -0.018 0.000 0.737 715 K CB -1.169 31.312 32.500 -0.032 0.000 1.308 715 K HN 0.698 nan 8.250 nan 0.000 0.470 716 R N -0.603 119.904 120.500 0.012 0.000 2.837 716 R HA 0.405 4.745 4.340 0.000 0.000 0.271 716 R C 0.750 177.060 176.300 0.017 0.000 0.993 716 R CA -0.370 55.738 56.100 0.014 0.000 0.931 716 R CB 1.712 32.024 30.300 0.020 0.000 1.206 716 R HN 0.061 nan 8.270 nan 0.000 0.474 717 V N -2.871 117.050 119.914 0.013 0.000 3.477 717 V HA 0.281 4.401 4.120 0.000 0.000 0.297 717 V C 0.025 176.124 176.094 0.009 0.000 1.433 717 V CA 0.008 62.315 62.300 0.011 0.000 1.052 717 V CB 1.171 32.998 31.823 0.006 0.000 0.895 717 V HN 0.550 nan 8.190 nan 0.000 0.438 718 T N 4.928 119.489 114.554 0.012 0.000 2.770 718 T HA 0.619 4.969 4.350 0.000 0.000 0.297 718 T C 0.110 174.822 174.700 0.021 0.000 0.997 718 T CA -0.149 61.957 62.100 0.010 0.000 0.949 718 T CB 1.038 69.912 68.868 0.009 0.000 0.941 718 T HN 0.553 nan 8.240 nan 0.000 0.457 719 I N 1.731 122.316 120.570 0.025 0.000 2.618 719 I HA 0.440 4.610 4.170 0.000 0.000 0.284 719 I C -0.146 176.001 176.117 0.050 0.000 1.146 719 I CA -0.075 61.254 61.300 0.049 0.000 1.425 719 I CB 0.203 38.249 38.000 0.077 0.000 1.383 719 I HN 0.457 nan 8.210 nan 0.000 0.562 720 M N 5.872 125.503 119.600 0.052 0.000 2.644 720 M HA 0.406 4.886 4.480 0.000 0.000 0.304 720 M C -1.892 174.437 176.300 0.048 0.000 1.215 720 M CA -1.568 53.759 55.300 0.045 0.000 0.871 720 M CB 2.029 34.649 32.600 0.033 0.000 1.740 720 M HN 0.248 nan 8.290 nan 0.000 0.464 721 P HA -0.257 nan 4.420 nan 0.000 0.218 721 P C 0.755 178.072 177.300 0.027 0.000 1.154 721 P CA 1.805 64.927 63.100 0.036 0.000 0.872 721 P CB -0.103 31.615 31.700 0.030 0.000 0.790 722 K N -1.101 119.314 120.400 0.025 0.000 2.209 722 K HA -0.163 4.157 4.320 0.000 0.000 0.204 722 K C 1.553 178.165 176.600 0.021 0.000 1.048 722 K CA 1.739 58.039 56.287 0.021 0.000 0.940 722 K CB -0.785 31.728 32.500 0.022 0.000 0.729 722 K HN 0.068 nan 8.250 nan 0.000 0.451 723 D N 1.416 121.834 120.400 0.029 0.000 2.084 723 D HA -0.092 4.548 4.640 0.000 0.000 0.196 723 D C 2.040 178.349 176.300 0.015 0.000 0.985 723 D CA 1.284 55.301 54.000 0.029 0.000 0.826 723 D CB -0.133 40.694 40.800 0.045 0.000 0.978 723 D HN 0.274 nan 8.370 nan 0.000 0.456 724 I N 0.912 121.492 120.570 0.016 0.000 2.335 724 I HA -0.279 3.891 4.170 0.000 0.000 0.251 724 I C 2.454 178.561 176.117 -0.018 0.000 1.129 724 I CA 1.036 62.328 61.300 -0.015 0.000 1.402 724 I CB -0.142 37.846 38.000 -0.019 0.000 1.069 724 I HN 0.003 nan 8.210 nan 0.000 0.424 725 Q N -0.002 119.796 119.800 -0.002 0.000 2.079 725 Q HA -0.214 4.126 4.340 0.000 0.000 0.200 725 Q C 2.238 178.235 176.000 -0.005 0.000 0.974 725 Q CA 1.310 57.112 55.803 -0.001 0.000 0.840 725 Q CB -0.135 28.607 28.738 0.006 0.000 0.898 725 Q HN 0.368 nan 8.270 nan 0.000 0.430 726 L N 0.628 121.848 121.223 -0.006 0.000 1.994 726 L HA -0.122 4.218 4.340 0.000 0.000 0.208 726 L C 2.144 179.001 176.870 -0.023 0.000 1.071 726 L CA 2.224 57.056 54.840 -0.013 0.000 0.745 726 L CB -0.957 41.093 42.059 -0.015 0.000 0.892 726 L HN 0.133 nan 8.230 nan 0.000 0.431 727 A N -0.326 122.477 122.820 -0.028 0.000 1.883 727 A HA -0.232 4.089 4.320 0.000 0.000 0.217 727 A C 2.402 179.968 177.584 -0.031 0.000 1.186 727 A CA 1.886 53.901 52.037 -0.037 0.000 0.624 727 A CB -0.614 18.357 19.000 -0.048 0.000 0.822 727 A HN 0.516 nan 8.150 nan 0.000 0.444 728 R N -1.034 119.452 120.500 -0.024 0.000 2.120 728 R HA -0.112 4.228 4.340 0.000 0.000 0.234 728 R C 2.465 178.766 176.300 0.002 0.000 1.123 728 R CA 1.425 57.522 56.100 -0.005 0.000 0.975 728 R CB -0.366 29.938 30.300 0.006 0.000 0.866 728 R HN 0.659 nan 8.270 nan 0.000 0.446 729 R N 1.029 121.526 120.500 -0.004 0.000 2.066 729 R HA -0.049 4.291 4.340 0.000 0.000 0.232 729 R C 2.228 178.525 176.300 -0.006 0.000 1.131 729 R CA 1.190 57.289 56.100 -0.002 0.000 0.955 729 R CB -0.232 30.066 30.300 -0.004 0.000 0.851 729 R HN 0.097 nan 8.270 nan 0.000 0.432 730 I N 0.662 121.223 120.570 -0.014 0.000 2.454 730 I HA -0.231 3.940 4.170 0.000 0.000 0.254 730 I C 2.300 178.411 176.117 -0.011 0.000 1.156 730 I CA 1.194 62.484 61.300 -0.017 0.000 1.433 730 I CB -0.112 37.869 38.000 -0.031 0.000 1.082 730 I HN 0.192 nan 8.210 nan 0.000 0.432 731 R N 0.423 120.920 120.500 -0.006 0.000 2.189 731 R HA 0.006 4.346 4.340 0.000 0.000 0.218 731 R C 1.578 177.885 176.300 0.012 0.000 1.074 731 R CA 0.868 56.970 56.100 0.004 0.000 0.991 731 R CB -0.103 30.204 30.300 0.012 0.000 0.883 731 R HN 0.508 nan 8.270 nan 0.000 0.457 732 G N 0.490 109.296 108.800 0.010 0.000 2.157 732 G HA2 -0.279 3.681 3.960 0.000 0.000 0.239 732 G HA3 -0.279 3.681 3.960 0.000 0.000 0.239 732 G C 0.556 175.465 174.900 0.016 0.000 0.982 732 G CA 0.409 45.516 45.100 0.011 0.000 0.650 732 G HN 0.399 nan 8.290 nan 0.000 0.527 733 E N 0.336 120.551 120.200 0.024 0.000 2.028 733 E HA -0.049 4.301 4.350 0.000 0.000 0.190 733 E C 1.528 178.140 176.600 0.020 0.000 0.984 733 E CA 0.548 56.966 56.400 0.031 0.000 0.800 733 E CB -0.152 29.582 29.700 0.058 0.000 0.758 733 E HN 0.785 nan 8.360 nan 0.000 0.448 734 R N 1.462 121.973 120.500 0.017 0.000 3.491 734 R HA -0.021 4.319 4.340 0.000 0.000 0.269 734 R C -0.502 175.804 176.300 0.009 0.000 0.661 734 R CA 0.390 56.498 56.100 0.012 0.000 1.041 734 R CB -0.367 29.938 30.300 0.008 0.000 0.934 734 R HN 0.002 nan 8.270 nan 0.000 0.360 735 A N 0.000 122.825 122.820 0.009 0.000 2.254 735 A HA 0.000 4.320 4.320 0.000 0.000 0.244 735 A CA 0.000 52.041 52.037 0.007 0.000 0.836 735 A CB 0.000 19.004 19.000 0.006 0.000 0.831 735 A HN 0.000 nan 8.150 nan 0.000 0.486