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 2wmm_1_A DATA FIRST_RESID 643 DATA SEQUENCE HMERDEVGAH KNAVDEEIER LSQPGGSEDQ RLNALAERFG GVLLSEIYDD DATA SEQUENCE VSLEDAPYFS ALYGPSRHAI VVPDLSQVTE HLEGLTDCPE DLYLIEGDPQ DATA SEQUENCE SFDDSVFSVD ELEKAVVVKI ADRQWRYSRF PEVPLFGRAA RESRIESLHA DATA SEQUENCE EREVLSERFA TL 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 643 H HA 0.000 nan 4.556 nan 0.000 0.296 643 H C 0.000 175.347 175.328 0.032 0.000 0.993 643 H CA 0.000 56.057 56.048 0.015 0.000 1.023 643 H CB 0.000 29.772 29.762 0.017 0.000 1.292 644 M N 1.552 120.778 119.600 -0.623 0.000 2.267 644 M HA -0.102 4.372 4.480 -0.010 0.000 0.263 644 M C 2.212 178.457 176.300 -0.092 0.000 1.063 644 M CA 2.267 57.376 55.300 -0.318 0.000 1.090 644 M CB -0.081 32.314 32.600 -0.342 0.000 1.392 644 M HN 0.388 nan 8.290 nan 0.000 0.422 645 E N 0.544 120.700 120.200 -0.073 0.000 2.016 645 E HA -0.191 4.153 4.350 -0.010 0.000 0.190 645 E C 2.121 178.751 176.600 0.051 0.000 0.985 645 E CA 0.847 57.240 56.400 -0.011 0.000 0.802 645 E CB -0.024 29.666 29.700 -0.017 0.000 0.762 645 E HN 0.325 nan 8.360 nan 0.000 0.448 646 R N 0.511 121.046 120.500 0.059 0.000 2.113 646 R HA -0.217 4.117 4.340 -0.010 0.000 0.244 646 R C 1.476 177.940 176.300 0.272 0.000 1.142 646 R CA 2.263 58.432 56.100 0.115 0.000 0.953 646 R CB -0.250 30.066 30.300 0.027 0.000 0.860 646 R HN 0.204 nan 8.270 nan 0.000 0.438 647 D N -0.124 120.411 120.400 0.224 0.000 2.183 647 D HA -0.147 4.487 4.640 -0.010 0.000 0.203 647 D C 1.675 178.067 176.300 0.152 0.000 0.969 647 D CA 1.024 55.167 54.000 0.239 0.000 0.842 647 D CB -0.170 40.754 40.800 0.207 0.000 0.957 647 D HN 0.496 nan 8.370 nan 0.000 0.484 648 E N 0.553 120.819 120.200 0.110 0.000 2.153 648 E HA -0.126 4.218 4.350 -0.010 0.000 0.194 648 E C 1.890 178.553 176.600 0.106 0.000 0.988 648 E CA 0.603 57.048 56.400 0.077 0.000 0.811 648 E CB 0.235 29.958 29.700 0.039 0.000 0.746 648 E HN -0.007 nan 8.360 nan 0.000 0.466 649 V N 0.594 120.596 119.914 0.147 0.000 2.307 649 V HA -0.170 3.944 4.120 -0.010 0.000 0.245 649 V C 2.421 178.566 176.094 0.084 0.000 1.045 649 V CA 1.929 64.331 62.300 0.170 0.000 1.024 649 V CB -0.837 31.129 31.823 0.239 0.000 0.651 649 V HN 0.525 nan 8.190 nan 0.000 0.449 650 G N -0.513 108.297 108.800 0.015 0.000 2.422 650 G HA2 -0.211 3.743 3.960 -0.010 0.000 0.218 650 G HA3 -0.211 3.743 3.960 -0.010 0.000 0.218 650 G C 1.763 176.567 174.900 -0.159 0.000 1.146 650 G CA 1.068 45.956 45.100 -0.353 0.000 0.769 650 G HN 0.603 nan 8.290 nan 0.000 0.547 651 A N 0.352 123.157 122.820 -0.025 0.000 1.902 651 A HA -0.122 4.192 4.320 -0.010 0.000 0.217 651 A C 2.171 179.788 177.584 0.055 0.000 1.181 651 A CA 2.101 54.145 52.037 0.011 0.000 0.623 651 A CB -0.768 18.257 19.000 0.042 0.000 0.818 651 A HN 0.469 nan 8.150 nan 0.000 0.443 652 H N 0.025 119.075 119.070 -0.034 0.000 2.423 652 H HA -0.035 4.515 4.556 -0.010 0.000 0.297 652 H C 1.898 177.202 175.328 -0.040 0.000 1.075 652 H CA 1.935 57.968 56.048 -0.026 0.000 1.342 652 H CB -0.142 29.614 29.762 -0.010 0.000 1.395 652 H HN 0.538 nan 8.280 nan 0.000 0.530 653 K N -0.313 120.006 120.400 -0.135 0.000 2.148 653 K HA -0.103 4.211 4.320 -0.010 0.000 0.204 653 K C 1.643 178.149 176.600 -0.156 0.000 1.050 653 K CA 1.234 57.398 56.287 -0.205 0.000 0.942 653 K CB 0.166 32.548 32.500 -0.198 0.000 0.724 653 K HN 0.243 nan 8.250 nan 0.000 0.446 654 N N 0.934 119.564 118.700 -0.117 0.000 2.142 654 N HA -0.115 4.619 4.740 -0.010 0.000 0.186 654 N C 1.703 177.182 175.510 -0.053 0.000 1.023 654 N CA 1.320 54.321 53.050 -0.082 0.000 0.852 654 N CB -0.383 38.064 38.487 -0.066 0.000 0.998 654 N HN 0.272 nan 8.380 nan 0.000 0.424 655 A N 0.974 123.776 122.820 -0.030 0.000 1.902 655 A HA -0.086 4.228 4.320 -0.010 0.000 0.217 655 A C 2.520 180.086 177.584 -0.030 0.000 1.181 655 A CA 1.342 53.380 52.037 0.001 0.000 0.623 655 A CB -0.826 18.217 19.000 0.072 0.000 0.818 655 A HN 0.098 nan 8.150 nan 0.000 0.443 656 V N 0.677 120.530 119.914 -0.103 0.000 2.295 656 V HA -0.261 3.853 4.120 -0.010 0.000 0.246 656 V C 2.213 178.272 176.094 -0.059 0.000 1.049 656 V CA 2.340 64.572 62.300 -0.112 0.000 1.024 656 V CB -0.868 30.821 31.823 -0.223 0.000 0.648 656 V HN 0.501 nan 8.190 nan 0.000 0.447 657 D N -0.057 120.307 120.400 -0.060 0.000 2.104 657 D HA -0.181 4.453 4.640 -0.010 0.000 0.194 657 D C 2.210 178.498 176.300 -0.020 0.000 0.994 657 D CA 1.437 55.418 54.000 -0.031 0.000 0.830 657 D CB -0.254 40.524 40.800 -0.037 0.000 0.959 657 D HN 0.567 nan 8.370 nan 0.000 0.452 658 E N 0.487 120.675 120.200 -0.021 0.000 2.097 658 E HA -0.213 4.131 4.350 -0.010 0.000 0.196 658 E C 2.020 178.618 176.600 -0.004 0.000 1.000 658 E CA 0.990 57.384 56.400 -0.010 0.000 0.804 658 E CB -0.049 29.648 29.700 -0.006 0.000 0.740 658 E HN 0.386 nan 8.360 nan 0.000 0.454 659 E N 0.621 120.819 120.200 -0.003 0.000 2.106 659 E HA -0.173 4.171 4.350 -0.010 0.000 0.192 659 E C 2.105 178.706 176.600 0.001 0.000 0.984 659 E CA 0.612 57.013 56.400 0.003 0.000 0.806 659 E CB 0.016 29.720 29.700 0.006 0.000 0.750 659 E HN 0.233 nan 8.360 nan 0.000 0.458 660 I N 1.180 121.749 120.570 -0.002 0.000 2.163 660 I HA -0.272 3.892 4.170 -0.010 0.000 0.243 660 I C 2.611 178.724 176.117 -0.008 0.000 1.085 660 I CA 1.150 62.449 61.300 -0.001 0.000 1.347 660 I CB -0.266 37.739 38.000 0.007 0.000 1.044 660 I HN 0.198 nan 8.210 nan 0.000 0.408 661 E N 0.682 120.877 120.200 -0.008 0.000 2.058 661 E HA -0.243 4.101 4.350 -0.010 0.000 0.194 661 E C 2.359 178.955 176.600 -0.006 0.000 0.997 661 E CA 1.339 57.733 56.400 -0.009 0.000 0.801 661 E CB -0.083 29.612 29.700 -0.008 0.000 0.746 661 E HN 0.404 nan 8.360 nan 0.000 0.450 662 R N -0.000 120.499 120.500 -0.002 0.000 2.080 662 R HA -0.165 4.169 4.340 -0.010 0.000 0.236 662 R C 2.408 178.708 176.300 0.000 0.000 1.137 662 R CA 1.144 57.245 56.100 0.002 0.000 0.943 662 R CB -0.286 30.017 30.300 0.006 0.000 0.846 662 R HN 0.084 nan 8.270 nan 0.000 0.431 663 L N 0.201 121.424 121.223 -0.001 0.000 2.275 663 L HA -0.071 4.263 4.340 -0.010 0.000 0.215 663 L C 1.723 178.588 176.870 -0.007 0.000 1.119 663 L CA 1.532 56.370 54.840 -0.002 0.000 0.790 663 L CB -0.222 41.836 42.059 -0.001 0.000 0.919 663 L HN 0.012 nan 8.230 nan 0.000 0.443 664 S N -1.339 114.354 115.700 -0.012 0.000 2.634 664 S HA 0.114 4.578 4.470 -0.010 0.000 0.221 664 S C 0.643 175.234 174.600 -0.015 0.000 0.952 664 S CA -0.299 57.891 58.200 -0.017 0.000 0.930 664 S CB -0.061 63.123 63.200 -0.027 0.000 0.780 664 S HN 0.296 nan 8.310 nan 0.000 0.498 665 Q N 2.353 122.147 119.800 -0.009 0.000 2.373 665 Q HA 0.321 4.655 4.340 -0.010 0.000 0.255 665 Q C -2.327 173.668 176.000 -0.008 0.000 0.980 665 Q CA -1.816 53.983 55.803 -0.008 0.000 0.882 665 Q CB -0.341 28.395 28.738 -0.004 0.000 1.249 665 Q HN 0.154 nan 8.270 nan 0.000 0.438 666 P HA 0.504 nan 4.420 nan 0.000 0.272 666 P C -0.341 176.956 177.300 -0.005 0.000 1.240 666 P CA -0.034 63.062 63.100 -0.007 0.000 0.791 666 P CB 0.672 32.368 31.700 -0.007 0.000 0.978 667 G N -1.025 107.772 108.800 -0.004 0.000 2.353 667 G HA2 0.412 4.366 3.960 -0.010 0.000 0.424 667 G HA3 0.412 4.366 3.960 -0.010 0.000 0.424 667 G C 0.078 174.976 174.900 -0.003 0.000 1.320 667 G CA 0.405 45.503 45.100 -0.003 0.000 0.995 667 G HN 0.922 nan 8.290 nan 0.000 0.580 668 G N -1.300 107.497 108.800 -0.005 0.000 2.295 668 G HA2 0.197 4.151 3.960 -0.010 0.000 0.287 668 G HA3 0.197 4.151 3.960 -0.010 0.000 0.287 668 G C 0.704 175.614 174.900 0.017 0.000 1.055 668 G CA 1.509 46.603 45.100 -0.010 0.000 0.922 668 G HN 2.360 nan 8.290 nan 0.000 0.503 669 S N -1.525 114.192 115.700 0.028 0.000 2.693 669 S HA 0.816 5.280 4.470 -0.010 0.000 0.276 669 S C -0.142 174.489 174.600 0.052 0.000 1.192 669 S CA -0.311 57.904 58.200 0.026 0.000 0.994 669 S CB 2.848 66.050 63.200 0.004 0.000 1.012 669 S HN 0.544 nan 8.310 nan 0.000 0.550 670 E N -0.356 119.852 120.200 0.013 0.000 2.340 670 E HA 0.199 4.543 4.350 -0.010 0.000 0.273 670 E C -1.649 174.901 176.600 -0.084 0.000 0.891 670 E CA -0.725 55.657 56.400 -0.031 0.000 0.757 670 E CB 1.622 31.356 29.700 0.055 0.000 1.231 670 E HN 0.756 nan 8.360 nan 0.000 0.439 671 D N 2.362 122.666 120.400 -0.159 0.000 2.520 671 D HA -0.089 4.545 4.640 -0.010 0.000 0.243 671 D C 0.710 176.965 176.300 -0.075 0.000 1.160 671 D CA 0.882 54.813 54.000 -0.116 0.000 0.877 671 D CB 1.020 41.739 40.800 -0.134 0.000 1.150 671 D HN 0.523 nan 8.370 nan 0.000 0.494 672 Q N 3.139 122.905 119.800 -0.057 0.000 2.217 672 Q HA -0.229 4.105 4.340 -0.010 0.000 0.209 672 Q C 1.786 177.754 176.000 -0.055 0.000 0.988 672 Q CA 1.498 57.272 55.803 -0.047 0.000 0.878 672 Q CB 0.065 28.780 28.738 -0.038 0.000 0.909 672 Q HN 0.505 nan 8.270 nan 0.000 0.424 673 R N 0.033 120.496 120.500 -0.062 0.000 2.236 673 R HA 0.008 4.342 4.340 -0.010 0.000 0.208 673 R C 2.091 178.330 176.300 -0.102 0.000 1.036 673 R CA 0.408 56.464 56.100 -0.074 0.000 1.001 673 R CB -0.101 30.161 30.300 -0.065 0.000 0.896 673 R HN 0.241 nan 8.270 nan 0.000 0.464 674 L N 0.817 121.985 121.223 -0.091 0.000 2.083 674 L HA -0.218 4.116 4.340 -0.010 0.000 0.209 674 L C 2.294 179.090 176.870 -0.124 0.000 1.083 674 L CA 1.060 55.839 54.840 -0.101 0.000 0.752 674 L CB -0.498 41.532 42.059 -0.049 0.000 0.899 674 L HN 0.296 nan 8.230 nan 0.000 0.433 675 N N 0.240 118.884 118.700 -0.094 0.000 2.039 675 N HA -0.188 4.546 4.740 -0.010 0.000 0.193 675 N C 1.869 177.305 175.510 -0.122 0.000 1.044 675 N CA 1.762 54.758 53.050 -0.091 0.000 0.847 675 N CB -0.039 38.410 38.487 -0.063 0.000 1.030 675 N HN 0.311 nan 8.380 nan 0.000 0.422 676 A N 1.703 124.451 122.820 -0.121 0.000 1.883 676 A HA -0.117 4.197 4.320 -0.010 0.000 0.217 676 A C 2.523 179.974 177.584 -0.221 0.000 1.186 676 A CA 1.093 53.052 52.037 -0.130 0.000 0.624 676 A CB -0.924 18.017 19.000 -0.100 0.000 0.822 676 A HN 0.319 nan 8.150 nan 0.000 0.444 677 L N -0.799 120.232 121.223 -0.320 0.000 2.043 677 L HA -0.279 4.055 4.340 -0.010 0.000 0.212 677 L C 3.112 179.500 176.870 -0.803 0.000 1.075 677 L CA 1.287 55.724 54.840 -0.671 0.000 0.752 677 L CB -0.570 41.087 42.059 -0.670 0.000 0.891 677 L HN 0.467 nan 8.230 nan 0.000 0.432 678 A N -0.316 122.252 122.820 -0.420 0.000 1.902 678 A HA -0.228 4.086 4.320 -0.010 0.000 0.217 678 A C 2.163 179.660 177.584 -0.145 0.000 1.181 678 A CA 1.794 53.691 52.037 -0.233 0.000 0.623 678 A CB -0.418 18.507 19.000 -0.126 0.000 0.818 678 A HN 0.482 nan 8.150 nan 0.000 0.443 679 E N -0.570 119.544 120.200 -0.145 0.000 2.072 679 E HA -0.121 4.223 4.350 -0.010 0.000 0.191 679 E C 2.130 178.688 176.600 -0.070 0.000 0.985 679 E CA 0.856 57.206 56.400 -0.083 0.000 0.801 679 E CB -0.133 29.523 29.700 -0.072 0.000 0.750 679 E HN 0.514 nan 8.360 nan 0.000 0.452 680 R N -0.257 120.172 120.500 -0.118 0.000 2.316 680 R HA -0.012 4.322 4.340 -0.010 0.000 0.202 680 R C 0.968 177.276 176.300 0.014 0.000 1.029 680 R CA 0.470 56.539 56.100 -0.052 0.000 1.018 680 R CB 0.170 30.445 30.300 -0.043 0.000 0.888 680 R HN 0.144 nan 8.270 nan 0.000 0.471 681 F N -0.653 119.127 119.950 -0.285 0.000 2.704 681 F HA 0.312 4.833 4.527 -0.010 0.000 0.304 681 F C 1.541 177.226 175.800 -0.192 0.000 1.094 681 F CA -0.080 57.705 58.000 -0.358 0.000 1.275 681 F CB 0.159 39.054 39.000 -0.174 0.000 1.073 681 F HN 0.157 nan 8.300 nan 0.000 0.586 682 G N 0.764 109.598 108.800 0.057 0.000 2.160 682 G HA2 -0.112 3.842 3.960 -0.010 0.000 0.244 682 G HA3 -0.112 3.842 3.960 -0.010 0.000 0.244 682 G C 0.572 175.504 174.900 0.052 0.000 1.022 682 G CA 0.097 45.221 45.100 0.040 0.000 0.741 682 G HN 0.757 nan 8.290 nan 0.000 0.508 683 G N -2.040 106.798 108.800 0.062 0.000 3.013 683 G HA2 0.824 4.778 3.960 -0.010 0.000 0.278 683 G HA3 0.824 4.778 3.960 -0.010 0.000 0.278 683 G C -0.938 173.963 174.900 0.002 0.000 1.353 683 G CA -0.217 44.913 45.100 0.051 0.000 1.043 683 G HN 0.976 nan 8.290 nan 0.000 0.523 684 V N 0.424 120.327 119.914 -0.019 0.000 2.588 684 V HA 0.367 4.481 4.120 -0.010 0.000 0.304 684 V C 0.129 176.166 176.094 -0.095 0.000 1.042 684 V CA -0.653 61.609 62.300 -0.063 0.000 0.877 684 V CB 1.654 33.427 31.823 -0.084 0.000 0.996 684 V HN 0.620 nan 8.190 nan 0.000 0.425 685 L N 3.643 124.812 121.223 -0.091 0.000 2.485 685 L HA 0.047 4.381 4.340 -0.010 0.000 0.275 685 L C 1.470 178.225 176.870 -0.191 0.000 1.207 685 L CA -0.092 54.695 54.840 -0.089 0.000 0.855 685 L CB 0.326 42.359 42.059 -0.042 0.000 1.114 685 L HN 0.635 nan 8.230 nan 0.000 0.485 686 L N 2.761 123.850 121.223 -0.222 0.000 2.131 686 L HA -0.194 4.140 4.340 -0.010 0.000 0.210 686 L C 2.576 179.213 176.870 -0.388 0.000 1.092 686 L CA 2.040 56.593 54.840 -0.478 0.000 0.759 686 L CB -0.379 41.454 42.059 -0.377 0.000 0.903 686 L HN 0.900 nan 8.230 nan 0.000 0.435 687 S N -1.666 114.010 115.700 -0.040 0.000 2.402 687 S HA -0.233 4.231 4.470 -0.010 0.000 0.229 687 S C 1.926 176.517 174.600 -0.016 0.000 1.021 687 S CA 1.165 59.443 58.200 0.129 0.000 0.974 687 S CB -0.534 62.764 63.200 0.163 0.000 0.800 687 S HN 0.679 nan 8.310 nan 0.000 0.484 688 E N 1.085 121.225 120.200 -0.099 0.000 2.112 688 E HA 0.005 4.349 4.350 -0.010 0.000 0.190 688 E C 1.955 178.450 176.600 -0.176 0.000 0.979 688 E CA 0.829 57.166 56.400 -0.104 0.000 0.814 688 E CB -0.228 29.416 29.700 -0.093 0.000 0.762 688 E HN 0.650 nan 8.360 nan 0.000 0.460 689 I N 0.215 120.590 120.570 -0.325 0.000 2.226 689 I HA -0.259 3.905 4.170 -0.010 0.000 0.245 689 I C 1.115 177.010 176.117 -0.370 0.000 1.100 689 I CA 1.109 62.153 61.300 -0.426 0.000 1.374 689 I CB -0.139 37.411 38.000 -0.751 0.000 1.057 689 I HN 0.169 nan 8.210 nan 0.000 0.413 690 Y N 0.661 120.707 120.300 -0.424 0.000 2.775 690 Y HA -0.014 4.530 4.550 -0.010 0.000 0.349 690 Y C 1.365 177.119 175.900 -0.243 0.000 1.094 690 Y CA -0.852 56.968 58.100 -0.466 0.000 1.467 690 Y CB -0.245 37.610 38.460 -1.008 0.000 1.272 690 Y HN 0.135 nan 8.280 nan 0.000 0.515 691 D N 0.766 121.147 120.400 -0.031 0.000 2.123 691 D HA -0.171 4.463 4.640 -0.010 0.000 0.196 691 D C 1.056 177.353 176.300 -0.004 0.000 0.992 691 D CA 1.493 55.487 54.000 -0.010 0.000 0.833 691 D CB 0.078 40.860 40.800 -0.031 0.000 0.954 691 D HN 0.397 nan 8.370 nan 0.000 0.455 692 D N 0.009 120.398 120.400 -0.018 0.000 2.336 692 D HA 0.024 4.658 4.640 -0.010 0.000 0.228 692 D C -0.074 176.196 176.300 -0.051 0.000 1.120 692 D CA -0.075 53.908 54.000 -0.027 0.000 0.839 692 D CB 0.728 41.511 40.800 -0.028 0.000 0.932 692 D HN 0.017 nan 8.370 nan 0.000 0.509 693 V N 2.486 122.360 119.914 -0.068 0.000 2.529 693 V HA -0.048 4.066 4.120 -0.010 0.000 0.292 693 V C 1.196 177.244 176.094 -0.076 0.000 1.028 693 V CA -0.368 61.853 62.300 -0.131 0.000 1.074 693 V CB 0.630 32.338 31.823 -0.192 0.000 0.958 693 V HN 0.253 nan 8.190 nan 0.000 0.481 694 S N 5.396 121.044 115.700 -0.085 0.000 2.549 694 S HA 0.050 4.514 4.470 -0.010 0.000 0.278 694 S C 0.899 175.477 174.600 -0.037 0.000 1.344 694 S CA -0.424 57.744 58.200 -0.053 0.000 1.025 694 S CB 0.331 63.497 63.200 -0.056 0.000 0.851 694 S HN 0.425 nan 8.310 nan 0.000 0.530 695 L N 1.029 122.239 121.223 -0.022 0.000 2.265 695 L HA 0.034 4.368 4.340 -0.010 0.000 0.215 695 L C 2.684 179.544 176.870 -0.016 0.000 1.117 695 L CA 1.891 56.724 54.840 -0.013 0.000 0.782 695 L CB -1.144 40.912 42.059 -0.005 0.000 0.914 695 L HN 0.945 nan 8.230 nan 0.000 0.441 696 E N -0.493 119.694 120.200 -0.020 0.000 2.072 696 E HA -0.182 4.162 4.350 -0.010 0.000 0.190 696 E C 1.207 177.791 176.600 -0.027 0.000 0.982 696 E CA 1.135 57.523 56.400 -0.018 0.000 0.803 696 E CB 0.220 29.909 29.700 -0.020 0.000 0.755 696 E HN 0.433 nan 8.360 nan 0.000 0.453 697 D N -0.270 120.111 120.400 -0.032 0.000 2.327 697 D HA 0.067 4.701 4.640 -0.010 0.000 0.205 697 D C 1.646 177.968 176.300 0.036 0.000 0.989 697 D CA 0.760 54.762 54.000 0.003 0.000 0.873 697 D CB -0.012 40.749 40.800 -0.066 0.000 0.955 697 D HN 0.222 nan 8.370 nan 0.000 0.515 698 A N 1.966 124.782 122.820 -0.008 0.000 1.892 698 A HA -0.153 4.161 4.320 -0.010 0.000 0.218 698 A C -0.222 177.331 177.584 -0.052 0.000 1.188 698 A CA 1.527 53.577 52.037 0.021 0.000 0.631 698 A CB -1.478 17.530 19.000 0.013 0.000 0.822 698 A HN 0.196 nan 8.150 nan 0.000 0.447 699 P HA -0.162 nan 4.420 nan 0.000 0.214 699 P C 1.583 178.488 177.300 -0.657 0.000 1.162 699 P CA 1.300 64.200 63.100 -0.333 0.000 0.879 699 P CB -0.225 31.292 31.700 -0.304 0.000 0.786 700 Y N -0.733 118.964 120.300 -1.006 0.000 2.097 700 Y HA -0.235 4.308 4.550 -0.012 0.000 0.282 700 Y C 2.118 177.812 175.900 -0.343 0.000 1.152 700 Y CA 1.608 59.112 58.100 -0.993 0.000 1.136 700 Y CB -1.192 36.947 38.460 -0.536 0.000 0.975 700 Y HN -0.200 nan 8.280 nan 0.000 0.498 701 F N 0.128 119.901 119.950 -0.295 0.000 2.171 701 F HA -0.189 4.333 4.527 -0.009 0.000 0.300 701 F C 2.627 178.379 175.800 -0.081 0.000 1.090 701 F CA 1.842 59.756 58.000 -0.144 0.000 1.293 701 F CB -0.632 38.405 39.000 0.061 0.000 1.013 701 F HN 0.017 nan 8.300 nan 0.000 0.486 702 S N -0.266 115.357 115.700 -0.127 0.000 2.368 702 S HA -0.154 4.310 4.470 -0.010 0.000 0.224 702 S C 2.332 176.677 174.600 -0.425 0.000 1.029 702 S CA 0.978 58.837 58.200 -0.569 0.000 0.988 702 S CB -0.672 62.187 63.200 -0.568 0.000 0.838 702 S HN 0.382 nan 8.310 nan 0.000 0.462 703 A N 1.563 124.164 122.820 -0.364 0.000 1.873 703 A HA 0.014 4.328 4.320 -0.010 0.000 0.215 703 A C 2.114 179.442 177.584 -0.427 0.000 1.186 703 A CA 1.268 53.119 52.037 -0.311 0.000 0.616 703 A CB -0.810 18.105 19.000 -0.142 0.000 0.823 703 A HN 0.406 nan 8.150 nan 0.000 0.442 704 L N -1.283 119.561 121.223 -0.632 0.000 1.997 704 L HA -0.234 4.100 4.340 -0.010 0.000 0.216 704 L C 2.263 178.500 176.870 -1.054 0.000 1.074 704 L CA 2.219 56.512 54.840 -0.912 0.000 0.763 704 L CB -0.850 40.466 42.059 -1.237 0.000 0.890 704 L HN 0.473 nan 8.230 nan 0.000 0.434 705 Y N 0.377 120.208 120.300 -0.781 0.000 2.483 705 Y HA 0.101 4.645 4.550 -0.010 0.000 0.291 705 Y C 1.813 177.505 175.900 -0.346 0.000 1.143 705 Y CA 0.760 58.563 58.100 -0.495 0.000 1.289 705 Y CB -0.770 37.678 38.460 -0.020 0.000 0.983 705 Y HN 0.509 nan 8.280 nan 0.000 0.556 706 G N 0.529 109.176 108.800 -0.255 0.000 2.641 706 G HA2 -0.306 3.648 3.960 -0.010 0.000 0.254 706 G HA3 -0.306 3.648 3.960 -0.010 0.000 0.254 706 G C -1.434 173.363 174.900 -0.172 0.000 1.315 706 G CA -0.177 44.810 45.100 -0.188 0.000 0.907 706 G HN 0.198 nan 8.290 nan 0.000 0.572 707 P HA -0.120 nan 4.420 nan 0.000 0.222 707 P C 1.844 178.878 177.300 -0.443 0.000 1.142 707 P CA 2.386 65.404 63.100 -0.136 0.000 0.788 707 P CB -0.381 31.351 31.700 0.053 0.000 0.767 708 S N 0.584 115.909 115.700 -0.626 0.000 2.547 708 S HA -0.128 4.336 4.470 -0.010 0.000 0.235 708 S C 1.972 176.527 174.600 -0.074 0.000 0.980 708 S CA 0.179 58.008 58.200 -0.619 0.000 0.941 708 S CB -1.096 61.977 63.200 -0.213 0.000 0.763 708 S HN 0.303 nan 8.310 nan 0.000 0.532 709 R N 0.698 121.127 120.500 -0.119 0.000 2.159 709 R HA -0.075 4.259 4.340 -0.010 0.000 0.237 709 R C 1.058 177.244 176.300 -0.190 0.000 1.131 709 R CA 1.570 57.567 56.100 -0.172 0.000 0.982 709 R CB -0.928 29.032 30.300 -0.567 0.000 0.868 709 R HN 0.506 nan 8.270 nan 0.000 0.453 710 H N 0.711 119.802 119.070 0.034 0.000 2.538 710 H HA 0.347 4.896 4.556 -0.010 0.000 0.286 710 H C 0.291 175.692 175.328 0.122 0.000 1.035 710 H CA 0.169 56.261 56.048 0.073 0.000 1.169 710 H CB 0.015 29.827 29.762 0.084 0.000 1.417 710 H HN 0.324 nan 8.280 nan 0.000 0.567 711 A N 1.346 124.286 122.820 0.201 0.000 2.462 711 A HA 0.285 4.599 4.320 -0.010 0.000 0.243 711 A C 0.486 178.148 177.584 0.131 0.000 1.076 711 A CA -0.193 51.980 52.037 0.226 0.000 0.773 711 A CB 0.100 19.238 19.000 0.230 0.000 1.010 711 A HN 0.314 nan 8.150 nan 0.000 0.493 712 I N 2.661 123.326 120.570 0.159 0.000 2.331 712 I HA 0.234 4.398 4.170 -0.010 0.000 0.292 712 I C -0.488 175.701 176.117 0.120 0.000 0.998 712 I CA -0.490 60.873 61.300 0.105 0.000 1.267 712 I CB 1.547 39.634 38.000 0.144 0.000 1.386 712 I HN 0.280 nan 8.210 nan 0.000 0.476 713 V N 7.659 127.603 119.914 0.050 0.000 2.439 713 V HA 0.455 4.569 4.120 -0.010 0.000 0.282 713 V C 0.143 176.292 176.094 0.093 0.000 1.039 713 V CA -0.402 61.949 62.300 0.084 0.000 0.913 713 V CB 1.594 33.422 31.823 0.008 0.000 0.983 713 V HN 0.512 nan 8.190 nan 0.000 0.460 714 V N 4.281 124.266 119.914 0.119 0.000 3.160 714 V HA 0.536 4.650 4.120 -0.010 0.000 0.310 714 V C -1.681 174.465 176.094 0.087 0.000 1.181 714 V CA -1.514 60.844 62.300 0.098 0.000 1.047 714 V CB 1.918 33.804 31.823 0.105 0.000 1.068 714 V HN 0.557 nan 8.190 nan 0.000 0.441 715 P HA -0.075 nan 4.420 nan 0.000 0.213 715 P C -0.113 177.215 177.300 0.047 0.000 1.170 715 P CA 1.577 64.709 63.100 0.054 0.000 0.893 715 P CB 0.396 32.122 31.700 0.044 0.000 0.784 716 D N -2.137 118.289 120.400 0.043 0.000 2.863 716 D HA 0.242 4.876 4.640 -0.010 0.000 0.245 716 D C 1.156 177.473 176.300 0.029 0.000 1.211 716 D CA -0.524 53.495 54.000 0.032 0.000 0.888 716 D CB 1.166 41.979 40.800 0.022 0.000 1.483 716 D HN -0.253 nan 8.370 nan 0.000 0.533 717 L N 1.859 123.098 121.223 0.027 0.000 2.046 717 L HA -0.119 4.215 4.340 -0.010 0.000 0.208 717 L C 2.166 179.034 176.870 -0.004 0.000 1.077 717 L CA 0.920 55.770 54.840 0.016 0.000 0.747 717 L CB -0.541 41.532 42.059 0.024 0.000 0.896 717 L HN 0.423 nan 8.230 nan 0.000 0.432 718 S N -0.134 115.565 115.700 -0.002 0.000 2.389 718 S HA -0.327 4.137 4.470 -0.010 0.000 0.231 718 S C 1.756 176.342 174.600 -0.023 0.000 1.052 718 S CA 1.793 59.985 58.200 -0.012 0.000 1.053 718 S CB -0.394 62.802 63.200 -0.007 0.000 0.886 718 S HN 0.502 nan 8.310 nan 0.000 0.456 719 Q N -0.035 119.758 119.800 -0.012 0.000 2.403 719 Q HA 0.231 4.564 4.340 -0.010 0.000 0.203 719 Q C 1.619 177.614 176.000 -0.008 0.000 0.932 719 Q CA 0.065 55.858 55.803 -0.016 0.000 0.945 719 Q CB 0.191 28.935 28.738 0.011 0.000 1.045 719 Q HN 0.378 nan 8.270 nan 0.000 0.511 720 V N -0.941 118.958 119.914 -0.024 0.000 2.599 720 V HA -0.147 3.967 4.120 -0.010 0.000 0.245 720 V C 1.881 177.892 176.094 -0.138 0.000 1.046 720 V CA 1.617 63.878 62.300 -0.064 0.000 1.065 720 V CB -0.531 31.206 31.823 -0.143 0.000 0.703 720 V HN 0.350 nan 8.190 nan 0.000 0.464 721 T N 0.304 114.793 114.554 -0.109 0.000 2.624 721 T HA -0.399 3.945 4.350 -0.010 0.000 0.266 721 T C 1.788 176.402 174.700 -0.144 0.000 1.050 721 T CA 2.415 64.452 62.100 -0.105 0.000 1.163 721 T CB -0.404 68.420 68.868 -0.074 0.000 0.861 721 T HN 0.676 nan 8.240 nan 0.000 0.443 722 E N 0.144 120.226 120.200 -0.197 0.000 2.136 722 E HA -0.302 4.042 4.350 -0.010 0.000 0.208 722 E C 1.960 178.355 176.600 -0.342 0.000 1.035 722 E CA 1.743 57.964 56.400 -0.299 0.000 0.838 722 E CB -0.135 29.300 29.700 -0.441 0.000 0.748 722 E HN 0.697 nan 8.360 nan 0.000 0.459 723 H N -0.663 118.297 119.070 -0.183 0.000 2.535 723 H HA 0.033 4.583 4.556 -0.010 0.000 0.273 723 H C 2.186 177.417 175.328 -0.163 0.000 0.983 723 H CA 0.725 56.655 56.048 -0.196 0.000 1.238 723 H CB 0.238 29.739 29.762 -0.435 0.000 1.412 723 H HN 0.277 nan 8.280 nan 0.000 0.562 724 L N 0.787 121.955 121.223 -0.093 0.000 2.127 724 L HA -0.007 4.327 4.340 -0.010 0.000 0.203 724 L C 0.684 177.553 176.870 -0.002 0.000 1.080 724 L CA 0.396 55.215 54.840 -0.035 0.000 0.768 724 L CB -0.247 41.774 42.059 -0.062 0.000 0.924 724 L HN 0.106 nan 8.230 nan 0.000 0.444 725 E N 1.219 121.402 120.200 -0.028 0.000 2.614 725 E HA 0.053 4.397 4.350 -0.010 0.000 0.245 725 E C 0.991 177.592 176.600 0.002 0.000 1.039 725 E CA 0.609 56.998 56.400 -0.019 0.000 0.948 725 E CB -0.027 29.651 29.700 -0.036 0.000 0.937 725 E HN 0.439 nan 8.360 nan 0.000 0.498 726 G N 3.347 112.153 108.800 0.010 0.000 2.176 726 G HA2 -0.312 3.642 3.960 -0.010 0.000 0.253 726 G HA3 -0.312 3.642 3.960 -0.010 0.000 0.253 726 G C 0.171 175.093 174.900 0.037 0.000 0.979 726 G CA -0.276 44.836 45.100 0.019 0.000 0.641 726 G HN 0.521 nan 8.290 nan 0.000 0.530 727 L N 1.856 123.109 121.223 0.051 0.000 2.418 727 L HA 0.493 4.827 4.340 -0.010 0.000 0.274 727 L C 1.756 178.660 176.870 0.056 0.000 1.135 727 L CA 1.003 55.890 54.840 0.078 0.000 0.870 727 L CB 0.940 43.074 42.059 0.125 0.000 1.154 727 L HN 0.429 nan 8.230 nan 0.000 0.462 728 T N -1.612 112.971 114.554 0.048 0.000 3.010 728 T HA 0.041 4.385 4.350 -0.010 0.000 0.252 728 T C 0.646 175.362 174.700 0.027 0.000 0.963 728 T CA -0.211 61.908 62.100 0.032 0.000 0.952 728 T CB -0.003 68.878 68.868 0.022 0.000 1.182 728 T HN 0.445 nan 8.240 nan 0.000 0.495 729 D N 2.554 122.971 120.400 0.028 0.000 2.671 729 D HA 0.329 4.963 4.640 -0.010 0.000 0.228 729 D C 0.095 176.400 176.300 0.009 0.000 1.102 729 D CA -0.245 53.763 54.000 0.015 0.000 1.044 729 D CB -0.908 39.899 40.800 0.011 0.000 1.113 729 D HN 0.728 nan 8.370 nan 0.000 0.480 730 C N 0.438 119.745 119.300 0.010 0.000 3.321 730 C HA 0.729 5.183 4.460 -0.010 0.000 0.329 730 C C -2.642 172.348 174.990 0.001 0.000 1.394 730 C CA -1.706 57.315 59.018 0.004 0.000 1.291 730 C CB 1.058 28.817 27.740 0.032 0.000 1.606 730 C HN 0.229 nan 8.230 nan 0.000 0.463 731 P HA 0.149 nan 4.420 nan 0.000 0.269 731 P C 0.755 178.057 177.300 0.004 0.000 1.215 731 P CA 0.449 63.546 63.100 -0.005 0.000 0.780 731 P CB 0.536 32.231 31.700 -0.009 0.000 0.898 732 E N 0.589 120.793 120.200 0.005 0.000 2.273 732 E HA -0.167 4.177 4.350 -0.010 0.000 0.198 732 E C -0.401 176.194 176.600 -0.009 0.000 1.002 732 E CA 1.039 57.441 56.400 0.004 0.000 0.828 732 E CB -0.198 29.508 29.700 0.010 0.000 0.747 732 E HN 0.374 nan 8.360 nan 0.000 0.491 733 D N 0.898 121.293 120.400 -0.009 0.000 2.620 733 D HA 0.291 4.925 4.640 -0.010 0.000 0.252 733 D C -1.455 174.792 176.300 -0.088 0.000 1.207 733 D CA -0.603 53.348 54.000 -0.081 0.000 0.884 733 D CB 1.929 42.714 40.800 -0.026 0.000 1.262 733 D HN 0.017 nan 8.370 nan 0.000 0.552 734 L N 3.117 124.242 121.223 -0.162 0.000 2.333 734 L HA 0.432 4.766 4.340 -0.010 0.000 0.280 734 L C -1.683 175.091 176.870 -0.160 0.000 1.004 734 L CA -0.549 54.266 54.840 -0.042 0.000 0.820 734 L CB 0.985 43.075 42.059 0.052 0.000 1.247 734 L HN 0.189 nan 8.230 nan 0.000 0.416 735 Y N 5.314 125.701 120.300 0.144 0.000 2.342 735 Y HA 0.656 5.200 4.550 -0.010 0.000 0.334 735 Y C -0.456 175.541 175.900 0.162 0.000 1.067 735 Y CA -0.436 57.756 58.100 0.153 0.000 1.128 735 Y CB 1.529 40.092 38.460 0.173 0.000 1.200 735 Y HN 0.405 nan 8.280 nan 0.000 0.464 736 L N 5.311 126.704 121.223 0.283 0.000 2.376 736 L HA 0.589 4.923 4.340 -0.010 0.000 0.275 736 L C -0.947 176.056 176.870 0.222 0.000 0.987 736 L CA -0.436 54.541 54.840 0.228 0.000 0.828 736 L CB 1.728 43.883 42.059 0.160 0.000 1.249 736 L HN 0.539 nan 8.230 nan 0.000 0.409 737 I N 2.163 122.868 120.570 0.224 0.000 2.509 737 I HA 0.326 4.490 4.170 -0.010 0.000 0.293 737 I C -0.217 176.020 176.117 0.200 0.000 1.020 737 I CA -0.546 60.894 61.300 0.234 0.000 1.088 737 I CB 2.564 40.765 38.000 0.334 0.000 1.267 737 I HN 0.629 nan 8.210 nan 0.000 0.430 738 E N 4.047 124.337 120.200 0.150 0.000 2.167 738 E HA 0.638 4.982 4.350 -0.010 0.000 0.284 738 E C -0.342 176.319 176.600 0.102 0.000 1.016 738 E CA -0.246 56.220 56.400 0.109 0.000 0.817 738 E CB 1.337 31.076 29.700 0.063 0.000 1.080 738 E HN 0.852 nan 8.360 nan 0.000 0.397 739 G N 3.183 112.057 108.800 0.123 0.000 2.340 739 G HA2 0.092 4.046 3.960 -0.010 0.000 0.299 739 G HA3 0.092 4.046 3.960 -0.010 0.000 0.299 739 G C -1.747 173.235 174.900 0.137 0.000 1.291 739 G CA -0.844 44.318 45.100 0.104 0.000 0.841 739 G HN 0.519 nan 8.290 nan 0.000 0.500 740 D N -0.074 120.408 120.400 0.137 0.000 2.441 740 D HA 0.591 5.225 4.640 -0.010 0.000 0.231 740 D C -1.351 175.041 176.300 0.153 0.000 1.073 740 D CA -2.021 52.047 54.000 0.113 0.000 0.850 740 D CB 2.259 43.096 40.800 0.062 0.000 1.062 740 D HN -0.032 nan 8.370 nan 0.000 0.524 741 P HA -0.213 nan 4.420 nan 0.000 0.218 741 P C 0.990 178.297 177.300 0.011 0.000 1.150 741 P CA 1.223 64.332 63.100 0.015 0.000 0.841 741 P CB 0.246 31.933 31.700 -0.021 0.000 0.784 742 Q N -2.014 117.806 119.800 0.032 0.000 2.354 742 Q HA 0.091 4.425 4.340 -0.010 0.000 0.203 742 Q C 0.769 176.796 176.000 0.045 0.000 0.933 742 Q CA 0.817 56.634 55.803 0.023 0.000 0.901 742 Q CB 0.205 28.953 28.738 0.016 0.000 1.007 742 Q HN 0.117 nan 8.270 nan 0.000 0.495 743 S N 0.216 115.959 115.700 0.073 0.000 2.359 743 S HA 0.281 4.745 4.470 -0.010 0.000 0.148 743 S C -1.240 173.425 174.600 0.107 0.000 1.610 743 S CA -0.647 57.597 58.200 0.073 0.000 1.274 743 S CB -0.400 62.822 63.200 0.038 0.000 1.380 743 S HN 0.205 nan 8.310 nan 0.000 0.380 744 F N 2.413 122.355 119.950 -0.014 0.000 2.396 744 F HA 0.569 5.090 4.527 -0.011 0.000 0.343 744 F C -0.173 175.657 175.800 0.050 0.000 1.104 744 F CA -0.253 57.743 58.000 -0.006 0.000 1.161 744 F CB 0.851 39.804 39.000 -0.078 0.000 1.146 744 F HN 0.307 nan 8.300 nan 0.000 0.522 745 D N 4.929 124.904 120.400 -0.709 0.000 2.280 745 D HA 0.161 4.795 4.640 -0.010 0.000 0.236 745 D C -0.913 175.083 176.300 -0.505 0.000 1.082 745 D CA -0.338 53.416 54.000 -0.411 0.000 0.834 745 D CB 0.753 41.387 40.800 -0.276 0.000 1.100 745 D HN 0.391 nan 8.370 nan 0.000 0.486 746 D N 1.371 121.831 120.400 0.099 0.000 2.506 746 D HA -0.031 4.603 4.640 -0.010 0.000 0.234 746 D C 0.267 176.664 176.300 0.161 0.000 1.143 746 D CA 0.552 54.826 54.000 0.456 0.000 0.871 746 D CB 0.668 41.819 40.800 0.585 0.000 1.190 746 D HN 0.193 nan 8.370 nan 0.000 0.459 747 S N 0.482 116.299 115.700 0.195 0.000 2.579 747 S HA 0.133 4.597 4.470 -0.010 0.000 0.275 747 S C 0.088 174.370 174.600 -0.530 0.000 1.345 747 S CA -0.704 57.327 58.200 -0.282 0.000 1.031 747 S CB 1.515 64.384 63.200 -0.550 0.000 0.892 747 S HN 0.325 nan 8.310 nan 0.000 0.529 748 V N 3.485 123.044 119.914 -0.593 0.000 2.435 748 V HA 0.635 4.749 4.120 -0.010 0.000 0.290 748 V C -1.428 174.275 176.094 -0.653 0.000 1.030 748 V CA -0.484 61.560 62.300 -0.427 0.000 0.881 748 V CB 0.393 32.100 31.823 -0.193 0.000 0.983 748 V HN 0.686 nan 8.190 nan 0.000 0.445 749 F N 3.607 123.482 119.950 -0.125 0.000 2.546 749 F HA 0.508 5.030 4.527 -0.009 0.000 0.320 749 F C 0.533 176.285 175.800 -0.079 0.000 1.076 749 F CA -0.642 57.281 58.000 -0.128 0.000 0.928 749 F CB 2.177 41.051 39.000 -0.210 0.000 1.189 749 F HN 0.408 nan 8.300 nan 0.000 0.465 750 S N 2.692 118.466 115.700 0.124 0.000 2.399 750 S HA 0.675 5.139 4.470 -0.010 0.000 0.301 750 S C -0.938 173.689 174.600 0.045 0.000 1.093 750 S CA -0.422 57.817 58.200 0.065 0.000 1.077 750 S CB -0.489 62.744 63.200 0.055 0.000 0.980 750 S HN 0.452 nan 8.310 nan 0.000 0.494 751 V N 3.220 123.151 119.914 0.028 0.000 3.040 751 V HA 0.688 4.802 4.120 -0.010 0.000 0.312 751 V C -0.719 175.359 176.094 -0.028 0.000 1.115 751 V CA -1.079 61.209 62.300 -0.019 0.000 0.998 751 V CB 2.237 34.053 31.823 -0.012 0.000 1.042 751 V HN 0.664 nan 8.190 nan 0.000 0.433 752 D N 0.928 121.284 120.400 -0.073 0.000 2.738 752 D HA 0.465 5.099 4.640 -0.010 0.000 0.237 752 D C -0.962 175.311 176.300 -0.044 0.000 1.123 752 D CA -0.389 53.570 54.000 -0.069 0.000 0.856 752 D CB 3.017 43.731 40.800 -0.143 0.000 1.552 752 D HN 0.694 nan 8.370 nan 0.000 0.480 753 E N 1.203 121.402 120.200 -0.003 0.000 2.222 753 E HA 0.607 4.951 4.350 -0.010 0.000 0.272 753 E C -0.201 176.378 176.600 -0.036 0.000 0.982 753 E CA -0.622 55.789 56.400 0.019 0.000 0.842 753 E CB 2.181 31.929 29.700 0.079 0.000 1.144 753 E HN 0.251 nan 8.360 nan 0.000 0.397 754 L N 0.195 121.374 121.223 -0.073 0.000 2.192 754 L HA 0.332 4.666 4.340 -0.010 0.000 0.250 754 L C 0.071 176.857 176.870 -0.140 0.000 1.114 754 L CA -0.923 53.873 54.840 -0.073 0.000 1.065 754 L CB 1.115 43.168 42.059 -0.010 0.000 1.609 754 L HN 0.448 nan 8.230 nan 0.000 0.495 755 E N 1.608 121.740 120.200 -0.113 0.000 1.985 755 E HA -0.003 4.341 4.350 -0.010 0.000 0.268 755 E C -0.697 175.734 176.600 -0.282 0.000 1.219 755 E CA 0.167 56.483 56.400 -0.142 0.000 0.942 755 E CB 0.052 29.710 29.700 -0.071 0.000 1.045 755 E HN 0.346 nan 8.360 nan 0.000 0.413 756 K N 0.690 120.782 120.400 -0.514 0.000 3.278 756 K HA -0.234 4.080 4.320 -0.010 0.000 0.270 756 K C -0.619 175.280 176.600 -1.167 0.000 0.955 756 K CA 0.595 56.258 56.287 -1.040 0.000 0.723 756 K CB -1.217 31.069 32.500 -0.357 0.000 1.382 756 K HN 0.514 nan 8.250 nan 0.000 0.461 757 A N -0.865 121.242 122.820 -1.189 0.000 2.566 757 A HA 0.794 5.108 4.320 -0.010 0.000 0.290 757 A C -1.474 175.863 177.584 -0.411 0.000 1.071 757 A CA -0.469 51.155 52.037 -0.687 0.000 0.658 757 A CB 2.113 20.863 19.000 -0.416 0.000 1.285 757 A HN 0.144 nan 8.150 nan 0.000 0.427 758 V N -0.277 119.447 119.914 -0.316 0.000 3.078 758 V HA 0.756 4.870 4.120 -0.010 0.000 0.311 758 V C -1.442 174.534 176.094 -0.196 0.000 1.138 758 V CA -0.437 61.764 62.300 -0.166 0.000 1.007 758 V CB 2.273 33.996 31.823 -0.166 0.000 1.045 758 V HN 1.118 nan 8.190 nan 0.000 0.432 759 V N 5.509 125.323 119.914 -0.166 0.000 2.398 759 V HA 0.429 4.543 4.120 -0.010 0.000 0.282 759 V C -0.489 175.460 176.094 -0.241 0.000 1.014 759 V CA -0.530 61.643 62.300 -0.212 0.000 0.838 759 V CB 1.643 33.241 31.823 -0.374 0.000 1.018 759 V HN 0.605 nan 8.190 nan 0.000 0.432 760 V N 4.245 124.065 119.914 -0.156 0.000 2.439 760 V HA 0.393 4.507 4.120 -0.010 0.000 0.282 760 V C 0.331 176.430 176.094 0.007 0.000 1.039 760 V CA -0.839 61.412 62.300 -0.081 0.000 0.913 760 V CB 1.754 33.538 31.823 -0.065 0.000 0.983 760 V HN 0.817 nan 8.190 nan 0.000 0.460 761 K N 4.480 124.909 120.400 0.049 0.000 2.273 761 K HA 0.279 4.593 4.320 -0.010 0.000 0.287 761 K C 0.595 177.293 176.600 0.163 0.000 1.089 761 K CA -0.586 55.812 56.287 0.185 0.000 0.909 761 K CB 0.496 33.099 32.500 0.171 0.000 1.123 761 K HN 0.543 nan 8.250 nan 0.000 0.473 762 I N 2.541 123.220 120.570 0.183 0.000 2.286 762 I HA -0.026 4.138 4.170 -0.010 0.000 0.245 762 I C 1.072 177.258 176.117 0.116 0.000 1.104 762 I CA 0.927 62.311 61.300 0.140 0.000 1.397 762 I CB -1.169 36.913 38.000 0.138 0.000 1.072 762 I HN 0.681 nan 8.210 nan 0.000 0.417 763 A N -0.398 122.495 122.820 0.122 0.000 2.536 763 A HA 0.393 4.707 4.320 -0.010 0.000 0.293 763 A C -1.255 176.383 177.584 0.090 0.000 1.119 763 A CA -0.705 51.386 52.037 0.089 0.000 0.654 763 A CB 0.456 19.496 19.000 0.066 0.000 1.291 763 A HN 0.082 nan 8.150 nan 0.000 0.439 764 D N 0.730 121.165 120.400 0.059 0.000 2.487 764 D HA 0.328 4.962 4.640 -0.010 0.000 0.243 764 D C 0.052 176.357 176.300 0.008 0.000 1.154 764 D CA 0.781 54.807 54.000 0.042 0.000 0.876 764 D CB 0.358 41.173 40.800 0.026 0.000 1.161 764 D HN 0.569 nan 8.370 nan 0.000 0.478 765 R N 0.656 121.138 120.500 -0.029 0.000 3.422 765 R HA -0.260 4.074 4.340 -0.010 0.000 0.267 765 R C -0.375 175.845 176.300 -0.134 0.000 1.074 765 R CA 0.597 56.616 56.100 -0.134 0.000 0.718 765 R CB -1.547 28.689 30.300 -0.107 0.000 1.157 765 R HN 0.516 nan 8.270 nan 0.000 0.440 766 Q N -0.195 119.570 119.800 -0.057 0.000 2.406 766 Q HA 0.372 4.706 4.340 -0.010 0.000 0.244 766 Q C -1.588 174.555 176.000 0.238 0.000 0.884 766 Q CA -0.708 55.114 55.803 0.033 0.000 0.813 766 Q CB 0.913 29.689 28.738 0.064 0.000 1.368 766 Q HN 0.219 nan 8.270 nan 0.000 0.439 767 W N 2.381 123.704 121.300 0.038 0.000 2.647 767 W HA 0.675 5.323 4.660 -0.020 0.000 0.353 767 W C -0.287 176.266 176.519 0.056 0.000 1.080 767 W CA -0.983 56.389 57.345 0.046 0.000 1.208 767 W CB 1.666 31.155 29.460 0.049 0.000 1.396 767 W HN 0.622 nan 8.180 nan 0.000 0.573 768 R N 2.368 123.037 120.500 0.282 0.000 2.451 768 R HA 0.253 4.587 4.340 -0.010 0.000 0.307 768 R C -1.763 174.616 176.300 0.132 0.000 0.965 768 R CA -0.775 55.424 56.100 0.166 0.000 0.865 768 R CB 1.216 31.561 30.300 0.075 0.000 1.174 768 R HN 0.482 nan 8.270 nan 0.000 0.455 769 Y N 2.778 123.100 120.300 0.037 0.000 2.385 769 Y HA 0.360 4.912 4.550 0.004 0.000 0.341 769 Y C -1.148 174.734 175.900 -0.030 0.000 0.965 769 Y CA -0.220 57.873 58.100 -0.012 0.000 1.180 769 Y CB 1.481 39.955 38.460 0.023 0.000 1.139 769 Y HN 0.413 nan 8.280 nan 0.000 0.502 770 S N 7.223 122.607 115.700 -0.527 0.000 2.667 770 S HA 0.393 4.857 4.470 -0.010 0.000 0.304 770 S C -0.602 173.680 174.600 -0.531 0.000 1.135 770 S CA -1.011 56.929 58.200 -0.433 0.000 1.125 770 S CB 0.306 63.341 63.200 -0.276 0.000 0.996 770 S HN 0.792 nan 8.310 nan 0.000 0.474 771 R N 2.224 122.386 120.500 -0.564 0.000 2.679 771 R HA 0.366 4.700 4.340 -0.010 0.000 0.269 771 R C -0.627 175.654 176.300 -0.030 0.000 1.076 771 R CA -0.382 55.490 56.100 -0.380 0.000 1.160 771 R CB 0.289 30.453 30.300 -0.227 0.000 1.054 771 R HN 0.423 nan 8.270 nan 0.000 0.507 772 F N 2.054 121.908 119.950 -0.160 0.000 2.538 772 F HA 0.142 4.667 4.527 -0.003 0.000 0.371 772 F C -1.170 174.577 175.800 -0.089 0.000 1.087 772 F CA -1.914 56.021 58.000 -0.109 0.000 1.250 772 F CB 0.744 39.717 39.000 -0.044 0.000 1.110 772 F HN 0.347 nan 8.300 nan 0.000 0.570 773 P HA 0.113 nan 4.420 nan 0.000 0.278 773 P C -0.229 177.086 177.300 0.024 0.000 1.238 773 P CA -0.291 62.815 63.100 0.011 0.000 0.794 773 P CB 1.250 32.917 31.700 -0.055 0.000 0.955 774 E N 0.394 120.606 120.200 0.020 0.000 2.106 774 E HA -0.028 4.316 4.350 -0.010 0.000 0.192 774 E C 0.088 176.691 176.600 0.005 0.000 0.984 774 E CA 1.112 57.525 56.400 0.021 0.000 0.806 774 E CB 0.098 29.808 29.700 0.016 0.000 0.750 774 E HN 0.227 nan 8.360 nan 0.000 0.458 775 V N 3.428 123.337 119.914 -0.009 0.000 2.320 775 V HA 0.190 4.304 4.120 -0.010 0.000 0.268 775 V C -2.311 173.758 176.094 -0.041 0.000 1.021 775 V CA -1.652 60.638 62.300 -0.017 0.000 0.813 775 V CB 0.811 32.627 31.823 -0.012 0.000 1.054 775 V HN 0.033 nan 8.190 nan 0.000 0.444 776 P HA 0.039 nan 4.420 nan 0.000 0.268 776 P C 0.760 177.991 177.300 -0.114 0.000 1.208 776 P CA -0.182 62.851 63.100 -0.112 0.000 0.777 776 P CB 1.702 33.344 31.700 -0.097 0.000 0.875 777 L N 2.640 123.717 121.223 -0.243 0.000 2.156 777 L HA 0.104 4.438 4.340 -0.010 0.000 0.208 777 L C 0.951 177.820 176.870 -0.001 0.000 1.095 777 L CA 1.149 55.869 54.840 -0.200 0.000 0.770 777 L CB -0.720 41.088 42.059 -0.419 0.000 0.914 777 L HN 0.233 nan 8.230 nan 0.000 0.439 778 F N -0.665 119.256 119.950 -0.050 0.000 2.370 778 F HA 0.431 4.953 4.527 -0.009 0.000 0.319 778 F C 1.683 177.460 175.800 -0.038 0.000 1.129 778 F CA -0.535 57.448 58.000 -0.029 0.000 1.109 778 F CB 0.436 39.410 39.000 -0.042 0.000 1.262 778 F HN 0.065 nan 8.300 nan 0.000 0.534 779 G N 1.139 110.045 108.800 0.177 0.000 2.153 779 G HA2 -0.363 3.591 3.960 -0.010 0.000 0.252 779 G HA3 -0.363 3.591 3.960 -0.010 0.000 0.252 779 G C 1.171 176.098 174.900 0.045 0.000 0.994 779 G CA 0.648 45.788 45.100 0.066 0.000 0.698 779 G HN 0.771 nan 8.290 nan 0.000 0.521 780 R N 0.228 120.762 120.500 0.057 0.000 2.083 780 R HA 0.028 4.362 4.340 -0.010 0.000 0.237 780 R C 2.956 179.266 176.300 0.016 0.000 1.137 780 R CA 2.407 58.527 56.100 0.032 0.000 0.951 780 R CB -0.497 29.824 30.300 0.036 0.000 0.851 780 R HN 0.818 nan 8.270 nan 0.000 0.434 781 A N 0.726 123.553 122.820 0.012 0.000 1.877 781 A HA -0.102 4.212 4.320 -0.010 0.000 0.216 781 A C 2.401 179.985 177.584 0.001 0.000 1.186 781 A CA 1.738 53.776 52.037 0.002 0.000 0.620 781 A CB -0.875 18.123 19.000 -0.004 0.000 0.822 781 A HN 0.566 nan 8.150 nan 0.000 0.443 782 A N -0.592 122.228 122.820 0.000 0.000 1.902 782 A HA -0.173 4.141 4.320 -0.010 0.000 0.217 782 A C 2.273 179.858 177.584 0.001 0.000 1.181 782 A CA 1.560 53.596 52.037 -0.003 0.000 0.623 782 A CB -0.490 18.505 19.000 -0.008 0.000 0.818 782 A HN 0.518 nan 8.150 nan 0.000 0.443 783 R N -0.550 119.952 120.500 0.004 0.000 2.081 783 R HA -0.146 4.188 4.340 -0.010 0.000 0.235 783 R C 2.175 178.476 176.300 0.002 0.000 1.131 783 R CA 1.722 57.824 56.100 0.003 0.000 0.960 783 R CB -0.306 29.996 30.300 0.004 0.000 0.856 783 R HN 0.711 nan 8.270 nan 0.000 0.436 784 E N -0.200 120.001 120.200 0.001 0.000 2.038 784 E HA -0.157 4.187 4.350 -0.010 0.000 0.195 784 E C 2.097 178.699 176.600 0.003 0.000 1.000 784 E CA 1.631 58.030 56.400 -0.001 0.000 0.803 784 E CB -0.006 29.693 29.700 -0.002 0.000 0.750 784 E HN 0.181 nan 8.360 nan 0.000 0.448 785 S N 0.563 116.266 115.700 0.004 0.000 2.359 785 S HA -0.214 4.250 4.470 -0.010 0.000 0.224 785 S C 1.883 176.490 174.600 0.012 0.000 1.035 785 S CA 1.454 59.659 58.200 0.007 0.000 1.018 785 S CB -0.231 62.972 63.200 0.004 0.000 0.876 785 S HN 0.117 nan 8.310 nan 0.000 0.448 786 R N 1.668 122.173 120.500 0.009 0.000 2.083 786 R HA 0.005 4.339 4.340 -0.010 0.000 0.237 786 R C 1.975 178.286 176.300 0.018 0.000 1.137 786 R CA 1.568 57.675 56.100 0.012 0.000 0.951 786 R CB -0.925 29.380 30.300 0.008 0.000 0.851 786 R HN 0.457 nan 8.270 nan 0.000 0.434 787 I N 0.447 121.025 120.570 0.014 0.000 2.163 787 I HA -0.295 3.869 4.170 -0.010 0.000 0.243 787 I C 2.140 178.282 176.117 0.043 0.000 1.085 787 I CA 1.942 63.252 61.300 0.017 0.000 1.347 787 I CB -0.450 37.548 38.000 -0.003 0.000 1.044 787 I HN 0.355 nan 8.210 nan 0.000 0.408 788 E N 0.172 120.396 120.200 0.040 0.000 2.072 788 E HA -0.206 4.138 4.350 -0.010 0.000 0.191 788 E C 2.298 178.948 176.600 0.082 0.000 0.985 788 E CA 1.508 57.951 56.400 0.072 0.000 0.801 788 E CB -0.134 29.592 29.700 0.044 0.000 0.750 788 E HN 0.321 nan 8.360 nan 0.000 0.452 789 S N 0.689 116.416 115.700 0.046 0.000 2.356 789 S HA -0.120 4.344 4.470 -0.010 0.000 0.223 789 S C 2.028 176.645 174.600 0.028 0.000 1.032 789 S CA 0.829 59.047 58.200 0.030 0.000 1.005 789 S CB -0.211 63.001 63.200 0.020 0.000 0.867 789 S HN 0.164 nan 8.310 nan 0.000 0.449 790 L N 0.518 121.761 121.223 0.034 0.000 2.079 790 L HA -0.140 4.194 4.340 -0.010 0.000 0.210 790 L C 2.604 179.495 176.870 0.036 0.000 1.081 790 L CA 1.868 56.720 54.840 0.020 0.000 0.752 790 L CB -0.719 41.352 42.059 0.021 0.000 0.896 790 L HN 0.475 nan 8.230 nan 0.000 0.433 791 H N 0.106 119.160 119.070 -0.027 0.000 2.357 791 H HA -0.106 4.444 4.556 -0.010 0.000 0.301 791 H C 2.125 177.439 175.328 -0.024 0.000 1.082 791 H CA 1.437 57.469 56.048 -0.027 0.000 1.342 791 H CB 0.036 29.787 29.762 -0.019 0.000 1.389 791 H HN 0.260 nan 8.280 nan 0.000 0.511 792 A N 0.486 123.245 122.820 -0.102 0.000 1.908 792 A HA -0.216 4.098 4.320 -0.010 0.000 0.218 792 A C 2.376 179.885 177.584 -0.125 0.000 1.181 792 A CA 1.888 53.841 52.037 -0.140 0.000 0.627 792 A CB -0.669 18.305 19.000 -0.045 0.000 0.818 792 A HN 0.695 nan 8.150 nan 0.000 0.445 793 E N -0.634 119.516 120.200 -0.083 0.000 2.072 793 E HA -0.221 4.123 4.350 -0.010 0.000 0.191 793 E C 2.328 178.863 176.600 -0.109 0.000 0.985 793 E CA 0.830 57.187 56.400 -0.071 0.000 0.801 793 E CB -0.165 29.504 29.700 -0.052 0.000 0.750 793 E HN 0.409 nan 8.360 nan 0.000 0.452 794 R N 0.801 121.222 120.500 -0.133 0.000 2.096 794 R HA -0.186 4.148 4.340 -0.010 0.000 0.240 794 R C 1.881 178.102 176.300 -0.132 0.000 1.139 794 R CA 1.781 57.800 56.100 -0.135 0.000 0.952 794 R CB -0.361 29.884 30.300 -0.092 0.000 0.854 794 R HN 0.261 nan 8.270 nan 0.000 0.436 795 E N 0.099 120.184 120.200 -0.192 0.000 2.077 795 E HA -0.110 4.234 4.350 -0.010 0.000 0.193 795 E C 2.140 178.692 176.600 -0.080 0.000 0.989 795 E CA 1.032 57.337 56.400 -0.157 0.000 0.800 795 E CB -0.300 29.256 29.700 -0.239 0.000 0.746 795 E HN 0.171 nan 8.360 nan 0.000 0.452 796 V N 1.565 121.436 119.914 -0.071 0.000 2.343 796 V HA -0.227 3.887 4.120 -0.010 0.000 0.247 796 V C 2.485 178.579 176.094 -0.001 0.000 1.051 796 V CA 1.335 63.618 62.300 -0.028 0.000 1.036 796 V CB -0.469 31.343 31.823 -0.020 0.000 0.654 796 V HN 0.196 nan 8.190 nan 0.000 0.451 797 L N -0.372 120.844 121.223 -0.011 0.000 2.141 797 L HA -0.118 4.216 4.340 -0.010 0.000 0.209 797 L C 2.656 179.560 176.870 0.056 0.000 1.094 797 L CA 1.596 56.449 54.840 0.022 0.000 0.763 797 L CB -0.659 41.381 42.059 -0.031 0.000 0.908 797 L HN 0.360 nan 8.230 nan 0.000 0.437 798 S N -0.031 115.680 115.700 0.018 0.000 2.368 798 S HA -0.185 4.279 4.470 -0.010 0.000 0.224 798 S C 1.830 176.498 174.600 0.113 0.000 1.029 798 S CA 1.425 59.659 58.200 0.057 0.000 0.988 798 S CB -0.036 63.170 63.200 0.011 0.000 0.838 798 S HN 0.470 nan 8.310 nan 0.000 0.462 799 E N 0.313 120.550 120.200 0.062 0.000 2.072 799 E HA -0.105 4.239 4.350 -0.010 0.000 0.190 799 E C 2.342 178.981 176.600 0.064 0.000 0.982 799 E CA 0.851 57.283 56.400 0.053 0.000 0.803 799 E CB -0.152 29.561 29.700 0.022 0.000 0.755 799 E HN 0.396 nan 8.360 nan 0.000 0.453 800 R N 0.368 120.913 120.500 0.076 0.000 2.073 800 R HA -0.176 4.158 4.340 -0.010 0.000 0.234 800 R C 2.100 178.457 176.300 0.096 0.000 1.134 800 R CA 1.305 57.449 56.100 0.073 0.000 0.952 800 R CB -0.366 29.983 30.300 0.081 0.000 0.850 800 R HN 0.137 nan 8.270 nan 0.000 0.433 801 F N 0.770 120.723 119.950 0.005 0.000 2.069 801 F HA -0.154 4.367 4.527 -0.009 0.000 0.298 801 F C 2.103 177.908 175.800 0.008 0.000 1.113 801 F CA 1.740 59.745 58.000 0.009 0.000 1.214 801 F CB -0.741 38.264 39.000 0.008 0.000 0.978 801 F HN 0.138 nan 8.300 nan 0.000 0.474 802 A N -0.934 121.920 122.820 0.056 0.000 1.940 802 A HA -0.204 4.110 4.320 -0.010 0.000 0.219 802 A C 2.144 179.671 177.584 -0.093 0.000 1.176 802 A CA 2.220 54.236 52.037 -0.035 0.000 0.631 802 A CB -1.475 17.555 19.000 0.051 0.000 0.814 802 A HN 0.439 nan 8.150 nan 0.000 0.446 803 T N -0.531 113.988 114.554 -0.058 0.000 3.051 803 T HA 0.243 4.587 4.350 -0.010 0.000 0.269 803 T C 0.702 175.345 174.700 -0.095 0.000 1.127 803 T CA 0.832 62.899 62.100 -0.055 0.000 1.107 803 T CB -0.820 68.033 68.868 -0.024 0.000 0.898 803 T HN 0.571 nan 8.240 nan 0.000 0.517 804 L N 0.000 121.118 121.223 -0.175 0.000 2.949 804 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 804 L CA 0.000 54.707 54.840 -0.221 0.000 0.813 804 L CB 0.000 41.965 42.059 -0.157 0.000 0.961 804 L HN 0.000 nan 8.230 nan 0.000 0.502