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 1p3m_1_E DATA FIRST_RESID 637 DATA SEQUENCE KPHRYRPGTV ALREIRRYQK STELLIRKLP FQRLVREIAQ DFKTDLRFQS DATA SEQUENCE SAVMALQEAS EAYLVALFED TNLCAIHAKR VIIMPKDIQL ARRIRGERA 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 637 K HA 0.000 nan 4.320 nan 0.000 0.191 637 K C 0.000 176.585 176.600 -0.025 0.000 0.988 637 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 637 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 638 P HA 0.040 nan 4.420 nan 0.000 0.271 638 P C -0.823 176.477 177.300 -0.001 0.000 1.216 638 P CA 0.094 63.194 63.100 0.000 0.000 0.771 638 P CB 0.366 32.067 31.700 0.002 0.000 0.864 639 H N 3.310 122.321 119.070 -0.098 0.000 3.152 639 H HA -0.030 4.526 4.556 0.000 0.000 0.319 639 H C 0.111 175.326 175.328 -0.187 0.000 0.994 639 H CA 0.890 56.840 56.048 -0.163 0.000 1.370 639 H CB 0.469 30.107 29.762 -0.207 0.000 1.322 639 H HN 0.497 nan 8.280 nan 0.000 0.590 640 R N 5.338 125.712 120.500 -0.212 0.000 2.512 640 R HA 0.148 4.488 4.340 0.000 0.000 0.291 640 R C -1.407 174.819 176.300 -0.124 0.000 1.097 640 R CA -0.592 55.459 56.100 -0.082 0.000 0.940 640 R CB 0.592 30.863 30.300 -0.049 0.000 1.198 640 R HN 0.521 nan 8.270 nan 0.000 0.429 641 Y N 3.154 123.530 120.300 0.127 0.000 2.425 641 Y HA 0.163 4.713 4.550 0.000 0.000 0.331 641 Y C 0.981 176.900 175.900 0.031 0.000 1.157 641 Y CA -0.117 58.035 58.100 0.087 0.000 1.372 641 Y CB 0.799 39.322 38.460 0.105 0.000 1.253 641 Y HN 0.321 nan 8.280 nan 0.000 0.536 642 R N 4.569 125.197 120.500 0.212 0.000 2.679 642 R HA 0.150 4.491 4.340 0.000 0.000 0.269 642 R C -2.343 174.012 176.300 0.091 0.000 1.076 642 R CA -1.734 54.430 56.100 0.106 0.000 1.160 642 R CB -0.240 30.103 30.300 0.072 0.000 1.054 642 R HN 0.409 nan 8.270 nan 0.000 0.507 643 P HA -0.035 nan 4.420 nan 0.000 0.267 643 P C 0.373 177.687 177.300 0.022 0.000 1.209 643 P CA 0.592 63.714 63.100 0.037 0.000 0.763 643 P CB 0.835 32.550 31.700 0.026 0.000 0.816 644 G N 2.748 111.555 108.800 0.010 0.000 2.194 644 G HA2 -0.257 3.703 3.960 0.000 0.000 0.236 644 G HA3 -0.257 3.703 3.960 0.000 0.000 0.236 644 G C 1.008 175.896 174.900 -0.020 0.000 0.987 644 G CA 0.434 45.532 45.100 -0.005 0.000 0.635 644 G HN 0.469 nan 8.290 nan 0.000 0.520 645 T N 0.254 114.794 114.554 -0.023 0.000 2.937 645 T HA 0.131 4.481 4.350 0.000 0.000 0.260 645 T C 2.474 177.087 174.700 -0.145 0.000 1.051 645 T CA 1.587 63.642 62.100 -0.074 0.000 1.141 645 T CB 0.096 68.933 68.868 -0.052 0.000 0.879 645 T HN 0.235 nan 8.240 nan 0.000 0.459 646 V N 1.619 121.465 119.914 -0.114 0.000 2.488 646 V HA -0.005 4.115 4.120 0.000 0.000 0.246 646 V C 2.844 178.897 176.094 -0.068 0.000 1.046 646 V CA 1.363 63.592 62.300 -0.119 0.000 1.053 646 V CB -1.030 30.761 31.823 -0.053 0.000 0.679 646 V HN 0.465 nan 8.190 nan 0.000 0.458 647 A N 0.253 123.049 122.820 -0.039 0.000 1.892 647 A HA -0.214 4.106 4.320 0.000 0.000 0.218 647 A C 2.210 179.777 177.584 -0.028 0.000 1.188 647 A CA 2.035 54.057 52.037 -0.024 0.000 0.631 647 A CB -0.631 18.356 19.000 -0.021 0.000 0.822 647 A HN 0.494 nan 8.150 nan 0.000 0.447 648 L N -1.095 120.103 121.223 -0.042 0.000 2.046 648 L HA -0.218 4.122 4.340 0.000 0.000 0.208 648 L C 2.877 179.713 176.870 -0.057 0.000 1.077 648 L CA 1.595 56.409 54.840 -0.043 0.000 0.747 648 L CB -0.521 41.511 42.059 -0.045 0.000 0.896 648 L HN 0.369 nan 8.230 nan 0.000 0.432 649 R N 0.020 120.468 120.500 -0.086 0.000 2.105 649 R HA -0.174 4.166 4.340 0.000 0.000 0.239 649 R C 2.127 178.366 176.300 -0.102 0.000 1.135 649 R CA 1.440 57.476 56.100 -0.107 0.000 0.967 649 R CB -0.325 29.887 30.300 -0.147 0.000 0.861 649 R HN 0.514 nan 8.270 nan 0.000 0.442 650 E N 0.557 120.721 120.200 -0.060 0.000 2.072 650 E HA -0.121 4.229 4.350 0.000 0.000 0.190 650 E C 2.072 178.703 176.600 0.051 0.000 0.982 650 E CA 0.846 57.240 56.400 -0.009 0.000 0.803 650 E CB -0.064 29.706 29.700 0.116 0.000 0.755 650 E HN 0.311 nan 8.360 nan 0.000 0.453 651 I N 0.952 121.542 120.570 0.033 0.000 2.179 651 I HA -0.298 3.873 4.170 0.000 0.000 0.242 651 I C 2.537 178.657 176.117 0.005 0.000 1.088 651 I CA 1.258 62.580 61.300 0.036 0.000 1.357 651 I CB -0.222 37.782 38.000 0.006 0.000 1.051 651 I HN 0.020 nan 8.210 nan 0.000 0.409 652 R N 0.053 120.533 120.500 -0.034 0.000 2.096 652 R HA -0.175 4.166 4.340 0.000 0.000 0.235 652 R C 2.441 178.688 176.300 -0.088 0.000 1.127 652 R CA 1.238 57.307 56.100 -0.051 0.000 0.968 652 R CB -0.340 29.924 30.300 -0.060 0.000 0.861 652 R HN 0.349 nan 8.270 nan 0.000 0.440 653 R N 0.166 120.571 120.500 -0.157 0.000 2.064 653 R HA -0.161 4.179 4.340 0.000 0.000 0.228 653 R C 1.883 178.004 176.300 -0.298 0.000 1.144 653 R CA 1.712 57.637 56.100 -0.291 0.000 0.932 653 R CB -0.408 29.588 30.300 -0.507 0.000 0.833 653 R HN 0.232 nan 8.270 nan 0.000 0.429 654 Y N 0.634 120.912 120.300 -0.036 0.000 2.274 654 Y HA -0.155 4.395 4.550 0.000 0.000 0.290 654 Y C 2.490 178.373 175.900 -0.028 0.000 1.145 654 Y CA 1.220 59.300 58.100 -0.033 0.000 1.203 654 Y CB 0.009 38.444 38.460 -0.041 0.000 0.984 654 Y HN 0.285 nan 8.280 nan 0.000 0.533 655 Q N 0.165 120.016 119.800 0.086 0.000 2.437 655 Q HA -0.176 4.164 4.340 0.000 0.000 0.210 655 Q C 1.893 177.905 176.000 0.020 0.000 0.972 655 Q CA 0.891 56.723 55.803 0.048 0.000 0.903 655 Q CB 0.049 28.804 28.738 0.027 0.000 0.967 655 Q HN 0.388 nan 8.270 nan 0.000 0.486 656 K N -0.009 120.389 120.400 -0.004 0.000 2.356 656 K HA 0.014 4.334 4.320 0.000 0.000 0.195 656 K C 0.458 177.052 176.600 -0.009 0.000 1.037 656 K CA 0.340 56.617 56.287 -0.018 0.000 1.014 656 K CB 0.505 32.977 32.500 -0.047 0.000 0.815 656 K HN 0.086 nan 8.250 nan 0.000 0.507 657 S N -1.200 114.505 115.700 0.010 0.000 2.748 657 S HA 0.281 4.751 4.470 0.000 0.000 0.299 657 S C 0.558 175.181 174.600 0.038 0.000 1.119 657 S CA -0.137 58.075 58.200 0.021 0.000 0.997 657 S CB 1.368 64.585 63.200 0.028 0.000 1.223 657 S HN 0.173 nan 8.310 nan 0.000 0.541 658 T N -2.968 111.606 114.554 0.034 0.000 3.253 658 T HA 0.294 4.644 4.350 0.000 0.000 0.299 658 T C -0.570 174.143 174.700 0.022 0.000 0.927 658 T CA -0.438 61.678 62.100 0.027 0.000 0.926 658 T CB -0.623 68.254 68.868 0.015 0.000 1.183 658 T HN 0.675 nan 8.240 nan 0.000 0.557 659 E N 1.981 122.201 120.200 0.033 0.000 2.383 659 E HA 0.525 4.875 4.350 0.000 0.000 0.264 659 E C -0.211 176.392 176.600 0.004 0.000 1.050 659 E CA -0.761 55.651 56.400 0.020 0.000 0.896 659 E CB 0.554 30.274 29.700 0.032 0.000 0.982 659 E HN 0.320 nan 8.360 nan 0.000 0.424 660 L N 2.526 123.733 121.223 -0.026 0.000 2.490 660 L HA -0.031 4.309 4.340 0.000 0.000 0.274 660 L C 0.581 177.413 176.870 -0.062 0.000 1.201 660 L CA 0.086 54.887 54.840 -0.065 0.000 0.869 660 L CB 0.195 42.190 42.059 -0.106 0.000 1.123 660 L HN 0.603 nan 8.230 nan 0.000 0.484 661 L N 5.079 126.249 121.223 -0.089 0.000 2.685 661 L HA 0.336 4.676 4.340 0.000 0.000 0.233 661 L C 0.127 176.935 176.870 -0.103 0.000 1.173 661 L CA 0.151 54.923 54.840 -0.112 0.000 0.961 661 L CB -0.180 41.769 42.059 -0.184 0.000 1.217 661 L HN 0.493 nan 8.230 nan 0.000 0.478 662 I N -0.015 120.495 120.570 -0.100 0.000 2.569 662 I HA 0.321 4.491 4.170 0.000 0.000 0.296 662 I C 0.108 176.199 176.117 -0.043 0.000 1.028 662 I CA -0.964 60.294 61.300 -0.069 0.000 1.082 662 I CB 1.827 39.774 38.000 -0.088 0.000 1.264 662 I HN 0.026 nan 8.210 nan 0.000 0.429 663 R N 4.997 125.498 120.500 0.002 0.000 2.504 663 R HA -0.011 4.329 4.340 0.000 0.000 0.291 663 R C 0.898 177.222 176.300 0.041 0.000 0.974 663 R CA 0.204 56.315 56.100 0.018 0.000 1.077 663 R CB 0.222 30.540 30.300 0.029 0.000 0.926 663 R HN 0.630 nan 8.270 nan 0.000 0.407 664 K N 1.754 122.169 120.400 0.026 0.000 2.026 664 K HA -0.200 4.121 4.320 0.000 0.000 0.208 664 K C 1.949 178.604 176.600 0.092 0.000 1.048 664 K CA 1.238 57.554 56.287 0.049 0.000 0.929 664 K CB -0.102 32.411 32.500 0.023 0.000 0.713 664 K HN 0.273 nan 8.250 nan 0.000 0.439 665 L N 1.571 122.829 121.223 0.057 0.000 1.994 665 L HA -0.080 4.260 4.340 0.000 0.000 0.208 665 L C -1.214 175.682 176.870 0.043 0.000 1.071 665 L CA 1.753 56.618 54.840 0.042 0.000 0.745 665 L CB -1.045 41.027 42.059 0.022 0.000 0.892 665 L HN 0.002 nan 8.230 nan 0.000 0.431 666 P HA -0.212 nan 4.420 nan 0.000 0.217 666 P C 1.561 178.893 177.300 0.053 0.000 1.148 666 P CA 1.514 64.637 63.100 0.039 0.000 0.828 666 P CB -0.206 31.523 31.700 0.048 0.000 0.783 667 F N 0.267 120.188 119.950 -0.048 0.000 2.146 667 F HA -0.150 4.377 4.527 0.000 0.000 0.298 667 F C 2.474 178.218 175.800 -0.093 0.000 1.096 667 F CA 1.472 59.436 58.000 -0.060 0.000 1.275 667 F CB -0.695 38.277 39.000 -0.047 0.000 1.008 667 F HN -0.145 nan 8.300 nan 0.000 0.480 668 Q N 0.180 119.989 119.800 0.015 0.000 2.096 668 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 668 Q C 2.373 178.230 176.000 -0.238 0.000 0.982 668 Q CA 1.882 57.608 55.803 -0.128 0.000 0.850 668 Q CB -0.084 28.627 28.738 -0.044 0.000 0.901 668 Q HN 0.405 nan 8.270 nan 0.000 0.422 669 R N -0.132 120.270 120.500 -0.163 0.000 2.070 669 R HA -0.163 4.177 4.340 0.000 0.000 0.232 669 R C 2.453 178.618 176.300 -0.225 0.000 1.138 669 R CA 1.355 57.359 56.100 -0.160 0.000 0.936 669 R CB -0.720 29.522 30.300 -0.098 0.000 0.839 669 R HN 0.272 nan 8.270 nan 0.000 0.429 670 L N 1.237 122.306 121.223 -0.257 0.000 2.051 670 L HA -0.212 4.128 4.340 0.000 0.000 0.214 670 L C 2.147 178.789 176.870 -0.381 0.000 1.076 670 L CA 1.651 56.313 54.840 -0.297 0.000 0.758 670 L CB -0.411 41.452 42.059 -0.327 0.000 0.890 670 L HN -0.040 nan 8.230 nan 0.000 0.433 671 V N -0.298 119.294 119.914 -0.537 0.000 2.295 671 V HA -0.283 3.838 4.120 0.000 0.000 0.246 671 V C 2.718 178.555 176.094 -0.427 0.000 1.049 671 V CA 2.185 64.161 62.300 -0.541 0.000 1.024 671 V CB -0.600 30.816 31.823 -0.677 0.000 0.648 671 V HN 0.468 nan 8.190 nan 0.000 0.447 672 R N -0.397 119.860 120.500 -0.406 0.000 2.115 672 R HA -0.171 4.169 4.340 0.000 0.000 0.230 672 R C 2.362 178.581 176.300 -0.136 0.000 1.111 672 R CA 1.511 57.457 56.100 -0.256 0.000 0.976 672 R CB -0.234 29.947 30.300 -0.198 0.000 0.870 672 R HN 0.678 nan 8.270 nan 0.000 0.445 673 E N 1.214 121.315 120.200 -0.165 0.000 2.028 673 E HA -0.190 4.161 4.350 0.000 0.000 0.191 673 E C 1.930 178.435 176.600 -0.160 0.000 0.988 673 E CA 1.152 57.471 56.400 -0.135 0.000 0.799 673 E CB -0.023 29.593 29.700 -0.140 0.000 0.755 673 E HN 0.242 nan 8.360 nan 0.000 0.447 674 I N 1.299 121.740 120.570 -0.215 0.000 2.127 674 I HA -0.292 3.878 4.170 0.000 0.000 0.241 674 I C 2.742 178.696 176.117 -0.271 0.000 1.075 674 I CA 1.150 62.270 61.300 -0.301 0.000 1.334 674 I CB -0.523 37.297 38.000 -0.299 0.000 1.040 674 I HN 0.224 nan 8.210 nan 0.000 0.405 675 A N 0.159 122.923 122.820 -0.093 0.000 1.892 675 A HA -0.340 3.980 4.320 0.000 0.000 0.218 675 A C 2.338 179.986 177.584 0.107 0.000 1.188 675 A CA 2.314 54.416 52.037 0.109 0.000 0.631 675 A CB -0.927 18.276 19.000 0.339 0.000 0.822 675 A HN 0.571 nan 8.150 nan 0.000 0.447 676 Q N -0.695 119.135 119.800 0.049 0.000 2.084 676 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 676 Q C 0.272 176.291 176.000 0.032 0.000 0.978 676 Q CA 1.569 57.401 55.803 0.050 0.000 0.844 676 Q CB -0.179 28.571 28.738 0.020 0.000 0.898 676 Q HN 0.529 nan 8.270 nan 0.000 0.426 677 D N -0.545 119.827 120.400 -0.048 0.000 2.395 677 D HA 0.031 4.671 4.640 0.000 0.000 0.250 677 D C 0.110 176.448 176.300 0.064 0.000 1.203 677 D CA 0.480 54.454 54.000 -0.043 0.000 0.872 677 D CB -0.155 40.575 40.800 -0.115 0.000 0.941 677 D HN 0.338 nan 8.370 nan 0.000 0.504 678 F N -0.577 119.377 119.950 0.007 0.000 2.835 678 F HA 0.114 4.641 4.527 0.000 0.000 0.341 678 F C 0.807 176.610 175.800 0.005 0.000 0.940 678 F CA -0.291 57.712 58.000 0.005 0.000 1.125 678 F CB 1.476 40.482 39.000 0.010 0.000 0.974 678 F HN -0.309 nan 8.300 nan 0.000 0.601 679 K N 1.508 122.036 120.400 0.213 0.000 2.578 679 K HA 0.182 4.502 4.320 0.000 0.000 0.263 679 K C -0.768 175.883 176.600 0.085 0.000 0.973 679 K CA 0.036 56.389 56.287 0.111 0.000 0.909 679 K CB 1.421 33.970 32.500 0.082 0.000 1.326 679 K HN 0.108 nan 8.250 nan 0.000 0.440 680 T N 0.031 114.619 114.554 0.057 0.000 2.754 680 T HA 0.264 4.614 4.350 0.000 0.000 0.286 680 T C -0.345 174.375 174.700 0.035 0.000 0.997 680 T CA -0.252 61.875 62.100 0.045 0.000 0.982 680 T CB 0.101 68.988 68.868 0.032 0.000 1.027 680 T HN 0.588 nan 8.240 nan 0.000 0.529 681 D N 0.046 120.465 120.400 0.032 0.000 2.890 681 D HA -0.098 4.542 4.640 0.000 0.000 0.226 681 D C -0.989 175.320 176.300 0.014 0.000 1.207 681 D CA 0.557 54.571 54.000 0.023 0.000 0.764 681 D CB -1.324 39.483 40.800 0.012 0.000 0.948 681 D HN 0.457 nan 8.370 nan 0.000 0.404 682 L N 0.221 121.462 121.223 0.029 0.000 2.370 682 L HA 0.634 4.974 4.340 0.000 0.000 0.266 682 L C 0.691 177.560 176.870 -0.001 0.000 1.002 682 L CA -0.999 53.829 54.840 -0.020 0.000 0.818 682 L CB 1.995 44.041 42.059 -0.023 0.000 1.325 682 L HN -0.006 nan 8.230 nan 0.000 0.418 683 R N 1.065 121.499 120.500 -0.109 0.000 2.873 683 R HA 0.687 5.027 4.340 0.000 0.000 0.264 683 R C -1.703 174.473 176.300 -0.207 0.000 1.026 683 R CA -0.713 55.370 56.100 -0.029 0.000 1.002 683 R CB 2.264 32.554 30.300 -0.017 0.000 1.174 683 R HN 0.269 nan 8.270 nan 0.000 0.488 684 F N 0.651 120.606 119.950 0.009 0.000 2.539 684 F HA 0.280 4.807 4.527 0.000 0.000 0.318 684 F C 0.134 175.944 175.800 0.017 0.000 1.135 684 F CA -0.706 57.303 58.000 0.014 0.000 0.915 684 F CB 2.161 41.169 39.000 0.014 0.000 1.176 684 F HN 0.197 nan 8.300 nan 0.000 0.440 685 Q N 1.352 121.247 119.800 0.158 0.000 2.352 685 Q HA 0.139 4.479 4.340 0.000 0.000 0.260 685 Q C 1.124 177.215 176.000 0.152 0.000 0.976 685 Q CA 0.165 56.036 55.803 0.112 0.000 0.881 685 Q CB 1.259 30.040 28.738 0.070 0.000 1.235 685 Q HN 0.882 nan 8.270 nan 0.000 0.419 686 S N 0.545 116.310 115.700 0.107 0.000 2.383 686 S HA -0.218 4.252 4.470 0.000 0.000 0.229 686 S C 1.862 176.519 174.600 0.095 0.000 1.030 686 S CA 1.534 59.791 58.200 0.095 0.000 1.002 686 S CB -0.360 62.879 63.200 0.065 0.000 0.829 686 S HN 0.721 nan 8.310 nan 0.000 0.467 687 S N 2.841 118.591 115.700 0.083 0.000 2.419 687 S HA 0.078 4.548 4.470 0.000 0.000 0.233 687 S C 2.029 176.688 174.600 0.099 0.000 1.016 687 S CA 0.743 58.988 58.200 0.075 0.000 0.974 687 S CB -0.808 62.426 63.200 0.056 0.000 0.786 687 S HN 0.733 nan 8.310 nan 0.000 0.492 688 A N 1.752 124.656 122.820 0.139 0.000 1.898 688 A HA 0.102 4.422 4.320 0.000 0.000 0.216 688 A C 2.378 180.087 177.584 0.209 0.000 1.181 688 A CA 1.481 53.631 52.037 0.187 0.000 0.620 688 A CB -1.033 18.123 19.000 0.261 0.000 0.819 688 A HN 0.441 nan 8.150 nan 0.000 0.442 689 V N -0.136 119.896 119.914 0.198 0.000 2.594 689 V HA -0.250 3.870 4.120 0.000 0.000 0.253 689 V C 2.554 178.753 176.094 0.174 0.000 1.069 689 V CA 1.742 64.125 62.300 0.139 0.000 1.082 689 V CB -0.751 31.107 31.823 0.058 0.000 0.680 689 V HN 0.466 nan 8.190 nan 0.000 0.469 690 M N -0.014 119.655 119.600 0.116 0.000 2.236 690 M HA 0.050 4.530 4.480 0.000 0.000 0.266 690 M C 2.431 178.763 176.300 0.054 0.000 1.070 690 M CA 1.865 57.203 55.300 0.064 0.000 1.137 690 M CB -1.321 31.304 32.600 0.043 0.000 1.378 690 M HN 0.392 nan 8.290 nan 0.000 0.426 691 A N 0.348 123.215 122.820 0.079 0.000 1.933 691 A HA -0.120 4.200 4.320 0.000 0.000 0.218 691 A C 2.289 179.925 177.584 0.088 0.000 1.175 691 A CA 1.269 53.349 52.037 0.070 0.000 0.628 691 A CB -0.874 18.172 19.000 0.076 0.000 0.814 691 A HN 0.451 nan 8.150 nan 0.000 0.444 692 L N -1.209 120.101 121.223 0.146 0.000 2.027 692 L HA -0.222 4.118 4.340 0.000 0.000 0.206 692 L C 2.881 179.870 176.870 0.198 0.000 1.074 692 L CA 1.775 56.737 54.840 0.204 0.000 0.745 692 L CB -0.512 41.712 42.059 0.275 0.000 0.898 692 L HN 0.515 nan 8.230 nan 0.000 0.433 693 Q N -0.210 119.638 119.800 0.080 0.000 2.050 693 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 693 Q C 2.190 178.057 176.000 -0.221 0.000 0.980 693 Q CA 1.421 56.951 55.803 -0.454 0.000 0.840 693 Q CB 0.133 28.440 28.738 -0.720 0.000 0.898 693 Q HN 0.396 nan 8.270 nan 0.000 0.424 694 E N 0.092 120.237 120.200 -0.093 0.000 2.058 694 E HA -0.219 4.131 4.350 0.000 0.000 0.194 694 E C 1.854 178.452 176.600 -0.003 0.000 0.997 694 E CA 1.238 57.612 56.400 -0.045 0.000 0.801 694 E CB -0.293 29.401 29.700 -0.011 0.000 0.746 694 E HN 0.452 nan 8.360 nan 0.000 0.450 695 A N 1.112 123.949 122.820 0.029 0.000 1.902 695 A HA -0.146 4.175 4.320 0.000 0.000 0.217 695 A C 2.516 180.154 177.584 0.090 0.000 1.181 695 A CA 1.848 53.921 52.037 0.059 0.000 0.623 695 A CB -0.480 18.556 19.000 0.060 0.000 0.818 695 A HN 0.192 nan 8.150 nan 0.000 0.443 696 S N -0.023 115.729 115.700 0.086 0.000 2.368 696 S HA -0.149 4.321 4.470 0.000 0.000 0.225 696 S C 1.798 176.481 174.600 0.138 0.000 1.030 696 S CA 1.493 59.773 58.200 0.133 0.000 0.999 696 S CB -0.308 63.010 63.200 0.196 0.000 0.844 696 S HN 0.713 nan 8.310 nan 0.000 0.459 697 E N 1.393 121.612 120.200 0.032 0.000 2.158 697 E HA 0.042 4.392 4.350 0.000 0.000 0.191 697 E C 2.336 178.973 176.600 0.061 0.000 0.982 697 E CA 0.750 57.167 56.400 0.029 0.000 0.823 697 E CB -0.233 29.439 29.700 -0.047 0.000 0.766 697 E HN 0.499 nan 8.360 nan 0.000 0.468 698 A N 1.133 123.991 122.820 0.064 0.000 1.933 698 A HA -0.217 4.103 4.320 0.000 0.000 0.218 698 A C 2.019 179.656 177.584 0.087 0.000 1.175 698 A CA 1.300 53.375 52.037 0.064 0.000 0.628 698 A CB -0.643 18.394 19.000 0.062 0.000 0.814 698 A HN 0.396 nan 8.150 nan 0.000 0.444 699 Y N 0.307 120.610 120.300 0.004 0.000 2.153 699 Y HA -0.071 4.479 4.550 0.000 0.000 0.289 699 Y C 1.934 177.821 175.900 -0.022 0.000 1.127 699 Y CA 1.711 59.808 58.100 -0.005 0.000 1.131 699 Y CB -0.323 38.136 38.460 -0.001 0.000 0.995 699 Y HN 0.183 nan 8.280 nan 0.000 0.505 700 L N -0.894 120.313 121.223 -0.027 0.000 2.046 700 L HA -0.217 4.123 4.340 0.000 0.000 0.208 700 L C 2.367 179.196 176.870 -0.070 0.000 1.077 700 L CA 1.162 55.916 54.840 -0.144 0.000 0.747 700 L CB -0.766 41.338 42.059 0.075 0.000 0.896 700 L HN 0.156 nan 8.230 nan 0.000 0.432 701 V N 0.169 120.109 119.914 0.043 0.000 2.295 701 V HA -0.311 3.809 4.120 0.000 0.000 0.246 701 V C 2.744 178.858 176.094 0.034 0.000 1.049 701 V CA 1.935 64.295 62.300 0.101 0.000 1.024 701 V CB -0.870 30.988 31.823 0.059 0.000 0.648 701 V HN 0.497 nan 8.190 nan 0.000 0.447 702 A N -0.460 122.324 122.820 -0.059 0.000 1.969 702 A HA -0.160 4.161 4.320 0.000 0.000 0.218 702 A C 2.130 179.617 177.584 -0.163 0.000 1.169 702 A CA 1.888 53.871 52.037 -0.089 0.000 0.635 702 A CB -0.494 18.448 19.000 -0.096 0.000 0.810 702 A HN 0.462 nan 8.150 nan 0.000 0.445 703 L N -1.646 119.378 121.223 -0.331 0.000 2.093 703 L HA 0.047 4.387 4.340 0.000 0.000 0.208 703 L C 2.096 178.795 176.870 -0.286 0.000 1.085 703 L CA 1.625 56.219 54.840 -0.408 0.000 0.755 703 L CB -0.642 41.003 42.059 -0.690 0.000 0.904 703 L HN 0.396 nan 8.230 nan 0.000 0.435 704 F N 0.128 120.001 119.950 -0.129 0.000 2.234 704 F HA -0.181 4.346 4.527 0.000 0.000 0.299 704 F C 2.317 178.082 175.800 -0.059 0.000 1.087 704 F CA 1.290 59.243 58.000 -0.078 0.000 1.340 704 F CB -0.054 38.907 39.000 -0.064 0.000 1.031 704 F HN 0.196 nan 8.300 nan 0.000 0.500 705 E N 0.163 120.427 120.200 0.107 0.000 2.031 705 E HA -0.224 4.126 4.350 0.000 0.000 0.193 705 E C 1.755 178.370 176.600 0.025 0.000 0.994 705 E CA 1.451 57.885 56.400 0.056 0.000 0.800 705 E CB -0.289 29.425 29.700 0.024 0.000 0.752 705 E HN 0.347 nan 8.360 nan 0.000 0.447 706 D N 0.440 120.830 120.400 -0.017 0.000 2.116 706 D HA -0.149 4.491 4.640 0.000 0.000 0.193 706 D C 2.080 178.372 176.300 -0.014 0.000 0.998 706 D CA 1.581 55.562 54.000 -0.032 0.000 0.836 706 D CB -0.600 40.158 40.800 -0.069 0.000 0.951 706 D HN 0.112 nan 8.370 nan 0.000 0.449 707 T N 0.935 115.483 114.554 -0.011 0.000 2.665 707 T HA -0.215 4.135 4.350 0.000 0.000 0.268 707 T C 1.727 176.462 174.700 0.058 0.000 1.035 707 T CA 1.598 63.711 62.100 0.022 0.000 1.151 707 T CB -0.440 68.464 68.868 0.059 0.000 0.862 707 T HN 0.091 nan 8.240 nan 0.000 0.438 708 N N 0.839 119.588 118.700 0.080 0.000 2.094 708 N HA -0.041 4.699 4.740 0.000 0.000 0.191 708 N C 1.740 177.281 175.510 0.051 0.000 1.023 708 N CA 1.203 54.294 53.050 0.069 0.000 0.857 708 N CB -0.513 38.012 38.487 0.064 0.000 1.013 708 N HN 0.358 nan 8.380 nan 0.000 0.426 709 L N -0.651 120.596 121.223 0.040 0.000 2.027 709 L HA -0.202 4.139 4.340 0.000 0.000 0.206 709 L C 2.474 179.380 176.870 0.059 0.000 1.074 709 L CA 0.924 55.788 54.840 0.040 0.000 0.745 709 L CB -0.530 41.538 42.059 0.016 0.000 0.898 709 L HN 0.312 nan 8.230 nan 0.000 0.433 710 C N -0.363 118.960 119.300 0.037 0.000 2.401 710 C HA -0.224 4.236 4.460 0.000 0.000 0.276 710 C C 3.114 178.167 174.990 0.104 0.000 1.233 710 C CA 0.864 59.913 59.018 0.051 0.000 1.753 710 C CB -1.001 26.749 27.740 0.016 0.000 2.029 710 C HN 0.639 nan 8.230 nan 0.000 0.478 711 A N 0.251 123.117 122.820 0.075 0.000 1.858 711 A HA -0.135 4.185 4.320 0.000 0.000 0.216 711 A C 1.986 179.612 177.584 0.070 0.000 1.190 711 A CA 1.729 53.806 52.037 0.067 0.000 0.617 711 A CB -0.680 18.353 19.000 0.054 0.000 0.827 711 A HN 0.560 nan 8.150 nan 0.000 0.443 712 I N -0.996 119.615 120.570 0.069 0.000 2.248 712 I HA -0.336 3.834 4.170 0.000 0.000 0.248 712 I C 2.461 178.622 176.117 0.073 0.000 1.107 712 I CA 1.931 63.266 61.300 0.058 0.000 1.373 712 I CB -0.428 37.604 38.000 0.053 0.000 1.055 712 I HN 0.589 nan 8.210 nan 0.000 0.418 713 H N 1.020 120.094 119.070 0.007 0.000 2.387 713 H HA -0.101 4.456 4.556 0.000 0.000 0.299 713 H C 1.923 177.254 175.328 0.006 0.000 1.099 713 H CA 1.602 57.654 56.048 0.006 0.000 1.315 713 H CB 0.050 29.814 29.762 0.005 0.000 1.380 713 H HN 0.322 nan 8.280 nan 0.000 0.513 714 A N 0.036 122.863 122.820 0.011 0.000 2.302 714 A HA 0.143 4.463 4.320 0.000 0.000 0.219 714 A C 0.636 178.196 177.584 -0.041 0.000 1.243 714 A CA 0.349 52.364 52.037 -0.036 0.000 0.856 714 A CB -0.365 18.652 19.000 0.030 0.000 0.893 714 A HN 0.545 nan 8.150 nan 0.000 0.491 715 K N -1.122 119.252 120.400 -0.043 0.000 3.129 715 K HA -0.182 4.138 4.320 0.000 0.000 0.273 715 K C -0.076 176.519 176.600 -0.009 0.000 1.123 715 K CA 0.979 57.248 56.287 -0.030 0.000 0.800 715 K CB -1.166 31.308 32.500 -0.044 0.000 1.238 715 K HN 0.676 nan 8.250 nan 0.000 0.492 716 R N -0.784 119.719 120.500 0.005 0.000 2.939 716 R HA 0.492 4.832 4.340 0.000 0.000 0.254 716 R C 1.076 177.385 176.300 0.015 0.000 1.123 716 R CA -0.177 55.929 56.100 0.010 0.000 1.020 716 R CB 1.470 31.779 30.300 0.016 0.000 1.206 716 R HN 0.041 nan 8.270 nan 0.000 0.491 717 V N -2.582 117.340 119.914 0.014 0.000 3.485 717 V HA 0.409 4.529 4.120 0.000 0.000 0.280 717 V C 0.368 176.471 176.094 0.015 0.000 1.495 717 V CA -0.060 62.248 62.300 0.014 0.000 1.018 717 V CB 0.420 32.248 31.823 0.008 0.000 0.818 717 V HN 0.451 nan 8.190 nan 0.000 0.436 718 I N 4.354 124.934 120.570 0.017 0.000 2.291 718 I HA 0.386 4.556 4.170 0.000 0.000 0.290 718 I C 0.325 176.460 176.117 0.030 0.000 1.050 718 I CA -0.698 60.613 61.300 0.018 0.000 1.245 718 I CB 1.289 39.298 38.000 0.015 0.000 1.405 718 I HN 0.323 nan 8.210 nan 0.000 0.478 719 I N 4.540 125.134 120.570 0.040 0.000 2.754 719 I HA 0.347 4.517 4.170 0.000 0.000 0.285 719 I C -0.371 175.784 176.117 0.063 0.000 1.166 719 I CA 0.107 61.445 61.300 0.064 0.000 1.417 719 I CB 0.727 38.791 38.000 0.106 0.000 1.382 719 I HN 0.560 nan 8.210 nan 0.000 0.588 720 M N 4.582 124.217 119.600 0.059 0.000 2.658 720 M HA 0.388 4.868 4.480 0.000 0.000 0.295 720 M C -2.048 174.279 176.300 0.046 0.000 1.248 720 M CA -1.503 53.827 55.300 0.049 0.000 0.843 720 M CB 1.952 34.574 32.600 0.036 0.000 1.749 720 M HN 0.252 nan 8.290 nan 0.000 0.464 721 P HA -0.237 nan 4.420 nan 0.000 0.216 721 P C 0.848 178.159 177.300 0.017 0.000 1.154 721 P CA 1.713 64.829 63.100 0.027 0.000 0.865 721 P CB -0.150 31.564 31.700 0.023 0.000 0.789 722 K N -0.746 119.666 120.400 0.020 0.000 2.152 722 K HA -0.191 4.129 4.320 0.000 0.000 0.206 722 K C 1.420 178.030 176.600 0.017 0.000 1.048 722 K CA 1.791 58.089 56.287 0.017 0.000 0.933 722 K CB -0.960 31.553 32.500 0.021 0.000 0.721 722 K HN 0.127 nan 8.250 nan 0.000 0.447 723 D N 1.544 121.957 120.400 0.023 0.000 2.097 723 D HA -0.073 4.567 4.640 0.000 0.000 0.197 723 D C 2.185 178.485 176.300 -0.000 0.000 0.984 723 D CA 1.203 55.216 54.000 0.022 0.000 0.826 723 D CB -0.151 40.673 40.800 0.039 0.000 0.973 723 D HN 0.263 nan 8.370 nan 0.000 0.460 724 I N 0.997 121.561 120.570 -0.010 0.000 2.208 724 I HA -0.303 3.867 4.170 0.000 0.000 0.245 724 I C 2.471 178.563 176.117 -0.042 0.000 1.097 724 I CA 1.212 62.480 61.300 -0.053 0.000 1.363 724 I CB -0.259 37.700 38.000 -0.069 0.000 1.051 724 I HN -0.003 nan 8.210 nan 0.000 0.413 725 Q N 0.087 119.876 119.800 -0.019 0.000 2.124 725 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 725 Q C 2.220 178.213 176.000 -0.011 0.000 0.977 725 Q CA 1.357 57.154 55.803 -0.011 0.000 0.850 725 Q CB -0.169 28.569 28.738 -0.001 0.000 0.901 725 Q HN 0.367 nan 8.270 nan 0.000 0.429 726 L N 0.337 121.554 121.223 -0.010 0.000 2.093 726 L HA -0.059 4.281 4.340 0.000 0.000 0.208 726 L C 2.059 178.914 176.870 -0.025 0.000 1.085 726 L CA 1.929 56.762 54.840 -0.012 0.000 0.755 726 L CB -0.777 41.279 42.059 -0.005 0.000 0.904 726 L HN 0.126 nan 8.230 nan 0.000 0.435 727 A N -0.251 122.549 122.820 -0.033 0.000 1.877 727 A HA -0.191 4.129 4.320 0.000 0.000 0.216 727 A C 2.364 179.924 177.584 -0.041 0.000 1.186 727 A CA 1.634 53.643 52.037 -0.047 0.000 0.620 727 A CB -0.539 18.421 19.000 -0.066 0.000 0.822 727 A HN 0.483 nan 8.150 nan 0.000 0.443 728 R N -0.973 119.506 120.500 -0.035 0.000 2.148 728 R HA -0.102 4.238 4.340 0.000 0.000 0.227 728 R C 2.347 178.645 176.300 -0.003 0.000 1.103 728 R CA 1.400 57.492 56.100 -0.013 0.000 0.983 728 R CB -0.294 30.005 30.300 -0.002 0.000 0.874 728 R HN 0.593 nan 8.270 nan 0.000 0.451 729 R N 1.292 121.787 120.500 -0.008 0.000 2.062 729 R HA -0.014 4.326 4.340 0.000 0.000 0.229 729 R C 2.103 178.398 176.300 -0.008 0.000 1.128 729 R CA 1.133 57.230 56.100 -0.005 0.000 0.960 729 R CB -0.238 30.059 30.300 -0.005 0.000 0.855 729 R HN 0.104 nan 8.270 nan 0.000 0.432 730 I N 0.259 120.819 120.570 -0.016 0.000 2.394 730 I HA -0.174 3.996 4.170 0.000 0.000 0.251 730 I C 2.309 178.418 176.117 -0.014 0.000 1.136 730 I CA 1.095 62.383 61.300 -0.020 0.000 1.425 730 I CB -0.205 37.775 38.000 -0.033 0.000 1.079 730 I HN 0.155 nan 8.210 nan 0.000 0.425 731 R N 0.847 121.340 120.500 -0.012 0.000 2.152 731 R HA -0.039 4.301 4.340 0.000 0.000 0.232 731 R C 1.207 177.513 176.300 0.010 0.000 1.117 731 R CA 0.978 57.077 56.100 -0.002 0.000 0.981 731 R CB -0.211 30.090 30.300 0.002 0.000 0.870 731 R HN 0.521 nan 8.270 nan 0.000 0.451 732 G N 0.601 109.407 108.800 0.009 0.000 2.215 732 G HA2 -0.212 3.748 3.960 0.000 0.000 0.198 732 G HA3 -0.212 3.748 3.960 0.000 0.000 0.198 732 G C 0.136 175.048 174.900 0.019 0.000 1.047 732 G CA 0.089 45.196 45.100 0.012 0.000 0.747 732 G HN 0.414 nan 8.290 nan 0.000 0.495 733 E N -0.794 119.420 120.200 0.024 0.000 2.447 733 E HA 0.169 4.519 4.350 0.000 0.000 0.204 733 E C 1.721 178.334 176.600 0.022 0.000 0.977 733 E CA 0.533 56.952 56.400 0.031 0.000 0.950 733 E CB 0.340 30.075 29.700 0.057 0.000 0.975 733 E HN 0.678 nan 8.360 nan 0.000 0.496 734 R N -0.383 120.126 120.500 0.015 0.000 2.481 734 R HA 0.430 4.771 4.340 0.000 0.000 0.396 734 R C -0.117 176.187 176.300 0.007 0.000 0.950 734 R CA -0.204 55.903 56.100 0.011 0.000 1.095 734 R CB -0.158 30.149 30.300 0.012 0.000 1.472 734 R HN -0.039 nan 8.270 nan 0.000 0.628 735 A N 0.000 122.824 122.820 0.006 0.000 2.254 735 A HA 0.000 4.320 4.320 0.000 0.000 0.244 735 A CA 0.000 52.039 52.037 0.004 0.000 0.836 735 A CB 0.000 19.002 19.000 0.003 0.000 0.831 735 A HN 0.000 nan 8.150 nan 0.000 0.486