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_B 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 0.000 175.344 175.328 0.027 0.000 0.993 643 H CA 0.000 56.054 56.048 0.009 0.000 1.023 643 H CB 0.000 29.770 29.762 0.013 0.000 1.292 644 M N 1.429 120.585 119.600 -0.740 0.000 2.159 644 M HA -0.074 4.446 4.480 0.065 0.000 0.263 644 M C 1.967 178.182 176.300 -0.142 0.000 1.063 644 M CA 1.894 56.931 55.300 -0.437 0.000 1.110 644 M CB -0.190 32.169 32.600 -0.401 0.000 1.374 644 M HN 0.321 nan 8.290 nan 0.000 0.411 645 E N 0.347 120.486 120.200 -0.101 0.000 2.015 645 E HA -0.222 4.167 4.350 0.065 0.000 0.191 645 E C 2.006 178.624 176.600 0.030 0.000 0.991 645 E CA 1.278 57.662 56.400 -0.028 0.000 0.802 645 E CB -0.134 29.552 29.700 -0.025 0.000 0.759 645 E HN 0.390 nan 8.360 nan 0.000 0.447 646 R N 1.131 121.651 120.500 0.033 0.000 2.119 646 R HA -0.209 4.170 4.340 0.065 0.000 0.246 646 R C 1.669 178.114 176.300 0.241 0.000 1.146 646 R CA 2.263 58.415 56.100 0.086 0.000 0.962 646 R CB -0.185 30.107 30.300 -0.013 0.000 0.863 646 R HN 0.114 nan 8.270 nan 0.000 0.442 647 D N -0.094 120.418 120.400 0.187 0.000 2.183 647 D HA -0.158 4.521 4.640 0.065 0.000 0.203 647 D C 1.641 178.026 176.300 0.141 0.000 0.969 647 D CA 1.236 55.365 54.000 0.214 0.000 0.842 647 D CB -0.082 40.825 40.800 0.179 0.000 0.957 647 D HN 0.557 nan 8.370 nan 0.000 0.484 648 E N 0.702 120.959 120.200 0.095 0.000 2.150 648 E HA -0.116 4.273 4.350 0.065 0.000 0.193 648 E C 2.032 178.697 176.600 0.108 0.000 0.985 648 E CA 0.496 56.939 56.400 0.071 0.000 0.814 648 E CB 0.263 29.983 29.700 0.033 0.000 0.752 648 E HN -0.041 nan 8.360 nan 0.000 0.466 649 V N 0.663 120.665 119.914 0.146 0.000 2.307 649 V HA -0.182 3.977 4.120 0.065 0.000 0.245 649 V C 2.397 178.547 176.094 0.093 0.000 1.045 649 V CA 1.942 64.344 62.300 0.170 0.000 1.024 649 V CB -0.866 31.095 31.823 0.231 0.000 0.651 649 V HN 0.532 nan 8.190 nan 0.000 0.449 650 G N -0.400 108.431 108.800 0.053 0.000 2.446 650 G HA2 -0.252 3.747 3.960 0.065 0.000 0.217 650 G HA3 -0.252 3.747 3.960 0.065 0.000 0.217 650 G C 1.793 176.610 174.900 -0.137 0.000 1.168 650 G CA 1.146 46.073 45.100 -0.289 0.000 0.771 650 G HN 0.610 nan 8.290 nan 0.000 0.551 651 A N 0.346 123.156 122.820 -0.017 0.000 1.883 651 A HA -0.167 4.192 4.320 0.065 0.000 0.217 651 A C 2.192 179.811 177.584 0.058 0.000 1.186 651 A CA 2.227 54.272 52.037 0.014 0.000 0.624 651 A CB -0.829 18.196 19.000 0.041 0.000 0.822 651 A HN 0.511 nan 8.150 nan 0.000 0.444 652 H N 0.029 119.081 119.070 -0.030 0.000 2.423 652 H HA -0.054 4.541 4.556 0.065 0.000 0.297 652 H C 1.911 177.216 175.328 -0.038 0.000 1.075 652 H CA 1.997 58.030 56.048 -0.024 0.000 1.342 652 H CB -0.202 29.554 29.762 -0.011 0.000 1.395 652 H HN 0.543 nan 8.280 nan 0.000 0.530 653 K N -0.150 120.166 120.400 -0.140 0.000 2.002 653 K HA -0.142 4.217 4.320 0.065 0.000 0.209 653 K C 1.939 178.441 176.600 -0.162 0.000 1.048 653 K CA 1.523 57.680 56.287 -0.218 0.000 0.930 653 K CB 0.049 32.423 32.500 -0.210 0.000 0.714 653 K HN 0.268 nan 8.250 nan 0.000 0.438 654 N N 0.789 119.418 118.700 -0.119 0.000 2.104 654 N HA -0.172 4.607 4.740 0.065 0.000 0.190 654 N C 1.739 177.219 175.510 -0.049 0.000 1.024 654 N CA 1.390 54.391 53.050 -0.082 0.000 0.853 654 N CB -0.426 38.021 38.487 -0.067 0.000 1.008 654 N HN 0.323 nan 8.380 nan 0.000 0.424 655 A N 1.077 123.884 122.820 -0.023 0.000 1.883 655 A HA -0.110 4.249 4.320 0.065 0.000 0.217 655 A C 2.586 180.162 177.584 -0.014 0.000 1.186 655 A CA 1.539 53.584 52.037 0.014 0.000 0.624 655 A CB -0.902 18.154 19.000 0.094 0.000 0.822 655 A HN 0.108 nan 8.150 nan 0.000 0.444 656 V N 0.586 120.451 119.914 -0.081 0.000 2.287 656 V HA -0.276 3.883 4.120 0.065 0.000 0.248 656 V C 2.244 178.308 176.094 -0.051 0.000 1.053 656 V CA 2.415 64.660 62.300 -0.093 0.000 1.027 656 V CB -0.964 30.736 31.823 -0.205 0.000 0.646 656 V HN 0.504 nan 8.190 nan 0.000 0.447 657 D N -0.056 120.309 120.400 -0.058 0.000 2.116 657 D HA -0.194 4.485 4.640 0.065 0.000 0.193 657 D C 2.247 178.538 176.300 -0.015 0.000 0.998 657 D CA 1.544 55.526 54.000 -0.031 0.000 0.836 657 D CB -0.229 40.546 40.800 -0.041 0.000 0.951 657 D HN 0.565 nan 8.370 nan 0.000 0.449 658 E N 0.205 120.396 120.200 -0.016 0.000 2.110 658 E HA -0.184 4.205 4.350 0.065 0.000 0.193 658 E C 1.980 178.581 176.600 0.002 0.000 0.988 658 E CA 0.782 57.179 56.400 -0.005 0.000 0.804 658 E CB -0.011 29.688 29.700 -0.002 0.000 0.745 658 E HN 0.381 nan 8.360 nan 0.000 0.458 659 E N 0.600 120.802 120.200 0.003 0.000 2.107 659 E HA -0.153 4.236 4.350 0.065 0.000 0.191 659 E C 2.062 178.667 176.600 0.008 0.000 0.982 659 E CA 0.476 56.881 56.400 0.009 0.000 0.809 659 E CB 0.066 29.775 29.700 0.014 0.000 0.756 659 E HN 0.234 nan 8.360 nan 0.000 0.459 660 I N 1.208 121.782 120.570 0.007 0.000 2.179 660 I HA -0.266 3.943 4.170 0.065 0.000 0.242 660 I C 2.548 178.667 176.117 0.003 0.000 1.088 660 I CA 1.063 62.369 61.300 0.010 0.000 1.357 660 I CB -0.250 37.763 38.000 0.022 0.000 1.051 660 I HN 0.161 nan 8.210 nan 0.000 0.409 661 E N 0.745 120.946 120.200 0.001 0.000 2.038 661 E HA -0.255 4.134 4.350 0.065 0.000 0.195 661 E C 2.350 178.951 176.600 0.000 0.000 1.000 661 E CA 1.474 57.873 56.400 -0.001 0.000 0.803 661 E CB -0.129 29.570 29.700 -0.002 0.000 0.750 661 E HN 0.430 nan 8.360 nan 0.000 0.448 662 R N 0.009 120.511 120.500 0.004 0.000 2.082 662 R HA -0.159 4.220 4.340 0.065 0.000 0.234 662 R C 2.431 178.735 176.300 0.006 0.000 1.136 662 R CA 1.165 57.269 56.100 0.007 0.000 0.935 662 R CB -0.355 29.952 30.300 0.011 0.000 0.842 662 R HN 0.076 nan 8.270 nan 0.000 0.430 663 L N 0.381 121.607 121.223 0.006 0.000 2.265 663 L HA -0.104 4.275 4.340 0.065 0.000 0.215 663 L C 1.907 178.777 176.870 -0.000 0.000 1.117 663 L CA 1.554 56.397 54.840 0.005 0.000 0.782 663 L CB -0.355 41.708 42.059 0.007 0.000 0.914 663 L HN 0.063 nan 8.230 nan 0.000 0.441 664 S N -1.766 113.932 115.700 -0.004 0.000 2.558 664 S HA 0.066 4.575 4.470 0.065 0.000 0.217 664 S C 0.734 175.329 174.600 -0.008 0.000 0.975 664 S CA -0.225 57.969 58.200 -0.010 0.000 0.912 664 S CB -0.023 63.167 63.200 -0.017 0.000 0.776 664 S HN 0.345 nan 8.310 nan 0.000 0.526 665 Q N 2.705 122.503 119.800 -0.004 0.000 2.361 665 Q HA 0.188 4.567 4.340 0.065 0.000 0.276 665 Q C -2.156 173.841 176.000 -0.003 0.000 1.022 665 Q CA -1.308 54.493 55.803 -0.003 0.000 0.898 665 Q CB -0.272 28.466 28.738 0.000 0.000 1.246 665 Q HN 0.249 nan 8.270 nan 0.000 0.410 666 P HA 0.458 nan 4.420 nan 0.000 0.274 666 P C -0.091 177.208 177.300 -0.002 0.000 1.237 666 P CA -0.007 63.091 63.100 -0.004 0.000 0.793 666 P CB 1.089 32.786 31.700 -0.005 0.000 0.977 667 G N -1.072 107.728 108.800 -0.002 0.000 2.340 667 G HA2 0.375 4.374 3.960 0.065 0.000 0.282 667 G HA3 0.375 4.374 3.960 0.065 0.000 0.282 667 G C 0.089 174.989 174.900 -0.000 0.000 1.312 667 G CA 0.577 45.677 45.100 -0.001 0.000 0.942 667 G HN 0.851 nan 8.290 nan 0.000 0.495 668 G N -1.120 107.678 108.800 -0.004 0.000 2.273 668 G HA2 0.148 4.147 3.960 0.065 0.000 0.280 668 G HA3 0.148 4.147 3.960 0.065 0.000 0.280 668 G C 0.731 175.643 174.900 0.021 0.000 1.047 668 G CA 1.490 46.586 45.100 -0.008 0.000 0.869 668 G HN 2.311 nan 8.290 nan 0.000 0.502 669 S N -1.342 114.376 115.700 0.029 0.000 2.614 669 S HA 0.715 5.224 4.470 0.065 0.000 0.265 669 S C -0.029 174.606 174.600 0.059 0.000 1.303 669 S CA -0.062 58.155 58.200 0.028 0.000 1.000 669 S CB 2.642 65.846 63.200 0.006 0.000 0.935 669 S HN 0.591 nan 8.310 nan 0.000 0.551 670 E N -0.308 119.904 120.200 0.020 0.000 2.331 670 E HA 0.151 4.540 4.350 0.065 0.000 0.275 670 E C -1.664 174.893 176.600 -0.071 0.000 0.895 670 E CA -0.694 55.698 56.400 -0.014 0.000 0.753 670 E CB 1.574 31.326 29.700 0.086 0.000 1.216 670 E HN 0.765 nan 8.360 nan 0.000 0.434 671 D N 2.708 123.020 120.400 -0.147 0.000 2.502 671 D HA -0.091 4.588 4.640 0.065 0.000 0.249 671 D C 0.721 176.986 176.300 -0.060 0.000 1.188 671 D CA 0.888 54.827 54.000 -0.102 0.000 0.890 671 D CB 0.957 41.688 40.800 -0.115 0.000 1.140 671 D HN 0.517 nan 8.370 nan 0.000 0.505 672 Q N 3.110 122.882 119.800 -0.046 0.000 2.308 672 Q HA -0.201 4.178 4.340 0.065 0.000 0.209 672 Q C 1.681 177.655 176.000 -0.044 0.000 0.985 672 Q CA 1.129 56.909 55.803 -0.038 0.000 0.881 672 Q CB 0.144 28.863 28.738 -0.032 0.000 0.917 672 Q HN 0.478 nan 8.270 nan 0.000 0.443 673 R N 0.048 120.519 120.500 -0.048 0.000 2.161 673 R HA 0.030 4.409 4.340 0.065 0.000 0.213 673 R C 2.144 178.397 176.300 -0.078 0.000 1.055 673 R CA 0.373 56.438 56.100 -0.059 0.000 0.996 673 R CB -0.097 30.174 30.300 -0.049 0.000 0.901 673 R HN 0.223 nan 8.270 nan 0.000 0.456 674 L N 1.036 122.222 121.223 -0.062 0.000 2.129 674 L HA -0.264 4.116 4.340 0.065 0.000 0.212 674 L C 2.179 178.994 176.870 -0.092 0.000 1.087 674 L CA 1.116 55.919 54.840 -0.061 0.000 0.757 674 L CB -0.540 41.512 42.059 -0.011 0.000 0.896 674 L HN 0.290 nan 8.230 nan 0.000 0.434 675 N N 0.064 118.718 118.700 -0.078 0.000 2.084 675 N HA -0.162 4.617 4.740 0.065 0.000 0.190 675 N C 1.865 177.300 175.510 -0.124 0.000 1.030 675 N CA 1.671 54.670 53.050 -0.084 0.000 0.849 675 N CB -0.044 38.408 38.487 -0.059 0.000 1.012 675 N HN 0.334 nan 8.380 nan 0.000 0.423 676 A N 0.889 123.630 122.820 -0.132 0.000 1.902 676 A HA -0.083 4.276 4.320 0.065 0.000 0.217 676 A C 2.285 179.705 177.584 -0.273 0.000 1.181 676 A CA 0.970 52.912 52.037 -0.158 0.000 0.623 676 A CB -0.608 18.318 19.000 -0.124 0.000 0.818 676 A HN 0.181 nan 8.150 nan 0.000 0.443 677 L N -0.286 120.716 121.223 -0.367 0.000 2.046 677 L HA -0.137 4.242 4.340 0.065 0.000 0.208 677 L C 3.001 179.342 176.870 -0.883 0.000 1.077 677 L CA 1.805 56.179 54.840 -0.776 0.000 0.747 677 L CB -0.795 40.823 42.059 -0.736 0.000 0.896 677 L HN 0.379 nan 8.230 nan 0.000 0.432 678 A N -0.672 121.892 122.820 -0.427 0.000 1.908 678 A HA -0.242 4.117 4.320 0.065 0.000 0.218 678 A C 2.261 179.733 177.584 -0.188 0.000 1.181 678 A CA 1.887 53.790 52.037 -0.223 0.000 0.627 678 A CB -0.488 18.445 19.000 -0.111 0.000 0.818 678 A HN 0.526 nan 8.150 nan 0.000 0.445 679 E N -0.958 119.122 120.200 -0.199 0.000 2.047 679 E HA -0.189 4.200 4.350 0.065 0.000 0.191 679 E C 2.299 178.803 176.600 -0.159 0.000 0.987 679 E CA 1.170 57.487 56.400 -0.138 0.000 0.799 679 E CB -0.198 29.433 29.700 -0.114 0.000 0.752 679 E HN 0.673 nan 8.360 nan 0.000 0.449 680 R N 0.487 120.829 120.500 -0.265 0.000 2.096 680 R HA -0.134 4.246 4.340 0.065 0.000 0.235 680 R C 1.534 177.698 176.300 -0.228 0.000 1.127 680 R CA 1.328 57.279 56.100 -0.248 0.000 0.968 680 R CB -0.102 30.020 30.300 -0.297 0.000 0.861 680 R HN 0.076 nan 8.270 nan 0.000 0.440 681 F N 0.160 119.929 119.950 -0.302 0.000 2.789 681 F HA 0.358 4.908 4.527 0.039 0.000 0.300 681 F C 1.563 177.261 175.800 -0.168 0.000 1.132 681 F CA 0.319 58.108 58.000 -0.352 0.000 1.404 681 F CB -0.234 38.674 39.000 -0.153 0.000 1.114 681 F HN 0.333 nan 8.300 nan 0.000 0.584 682 G N 0.394 109.214 108.800 0.032 0.000 2.198 682 G HA2 -0.091 3.908 3.960 0.065 0.000 0.257 682 G HA3 -0.091 3.908 3.960 0.065 0.000 0.257 682 G C 0.559 175.490 174.900 0.051 0.000 1.042 682 G CA 0.028 45.149 45.100 0.034 0.000 0.791 682 G HN 0.792 nan 8.290 nan 0.000 0.502 683 G N -2.066 106.767 108.800 0.054 0.000 2.932 683 G HA2 0.837 4.836 3.960 0.065 0.000 0.283 683 G HA3 0.837 4.836 3.960 0.065 0.000 0.283 683 G C -0.901 173.997 174.900 -0.002 0.000 1.336 683 G CA -0.239 44.891 45.100 0.050 0.000 1.056 683 G HN 1.002 nan 8.290 nan 0.000 0.522 684 V N 0.394 120.294 119.914 -0.022 0.000 2.638 684 V HA 0.358 4.517 4.120 0.065 0.000 0.306 684 V C 0.047 176.080 176.094 -0.101 0.000 1.052 684 V CA -0.637 61.623 62.300 -0.067 0.000 0.885 684 V CB 1.647 33.417 31.823 -0.089 0.000 0.999 684 V HN 0.617 nan 8.190 nan 0.000 0.424 685 L N 4.083 125.251 121.223 -0.092 0.000 2.490 685 L HA 0.157 4.536 4.340 0.065 0.000 0.274 685 L C 1.614 178.361 176.870 -0.205 0.000 1.201 685 L CA 0.031 54.817 54.840 -0.091 0.000 0.869 685 L CB 0.431 42.469 42.059 -0.035 0.000 1.123 685 L HN 0.660 nan 8.230 nan 0.000 0.484 686 L N 1.731 122.799 121.223 -0.258 0.000 2.079 686 L HA -0.251 4.128 4.340 0.065 0.000 0.210 686 L C 2.620 179.243 176.870 -0.411 0.000 1.081 686 L CA 1.479 55.998 54.840 -0.535 0.000 0.752 686 L CB -0.111 41.685 42.059 -0.437 0.000 0.896 686 L HN 0.891 nan 8.230 nan 0.000 0.433 687 S N -0.444 115.217 115.700 -0.064 0.000 2.374 687 S HA -0.310 4.199 4.470 0.065 0.000 0.227 687 S C 1.899 176.499 174.600 0.001 0.000 1.037 687 S CA 2.140 60.406 58.200 0.110 0.000 1.024 687 S CB -0.127 63.144 63.200 0.118 0.000 0.861 687 S HN 0.539 nan 8.310 nan 0.000 0.456 688 E N -0.195 119.954 120.200 -0.086 0.000 2.122 688 E HA -0.003 4.386 4.350 0.065 0.000 0.190 688 E C 2.046 178.556 176.600 -0.150 0.000 0.977 688 E CA 0.843 57.191 56.400 -0.087 0.000 0.820 688 E CB -0.160 29.491 29.700 -0.081 0.000 0.770 688 E HN 0.635 nan 8.360 nan 0.000 0.462 689 I N 0.230 120.621 120.570 -0.298 0.000 2.286 689 I HA -0.257 3.952 4.170 0.065 0.000 0.248 689 I C 1.050 176.976 176.117 -0.319 0.000 1.115 689 I CA 1.109 62.174 61.300 -0.391 0.000 1.392 689 I CB -0.099 37.476 38.000 -0.708 0.000 1.065 689 I HN 0.168 nan 8.210 nan 0.000 0.418 690 Y N 0.423 120.529 120.300 -0.324 0.000 2.801 690 Y HA 0.022 4.613 4.550 0.068 0.000 0.340 690 Y C 1.323 177.132 175.900 -0.152 0.000 1.088 690 Y CA -0.894 57.004 58.100 -0.337 0.000 1.444 690 Y CB -0.145 37.836 38.460 -0.798 0.000 1.251 690 Y HN 0.103 nan 8.280 nan 0.000 0.522 691 D N 0.712 121.132 120.400 0.033 0.000 2.104 691 D HA -0.179 4.500 4.640 0.065 0.000 0.194 691 D C 0.953 177.277 176.300 0.039 0.000 0.994 691 D CA 1.562 55.583 54.000 0.035 0.000 0.830 691 D CB 0.098 40.900 40.800 0.004 0.000 0.959 691 D HN 0.344 nan 8.370 nan 0.000 0.452 692 D N 0.165 120.580 120.400 0.025 0.000 2.460 692 D HA 0.053 4.732 4.640 0.065 0.000 0.229 692 D C -0.363 175.929 176.300 -0.013 0.000 1.170 692 D CA -0.095 53.910 54.000 0.008 0.000 0.827 692 D CB 0.768 41.568 40.800 0.001 0.000 0.973 692 D HN -0.026 nan 8.370 nan 0.000 0.496 693 V N 2.013 121.917 119.914 -0.015 0.000 2.585 693 V HA -0.038 4.121 4.120 0.065 0.000 0.296 693 V C 1.183 177.245 176.094 -0.052 0.000 1.035 693 V CA -0.438 61.811 62.300 -0.085 0.000 1.084 693 V CB 0.984 32.745 31.823 -0.103 0.000 0.953 693 V HN 0.271 nan 8.190 nan 0.000 0.483 694 S N 5.094 120.747 115.700 -0.079 0.000 2.560 694 S HA 0.076 4.585 4.470 0.065 0.000 0.276 694 S C 0.881 175.461 174.600 -0.034 0.000 1.350 694 S CA -0.454 57.715 58.200 -0.052 0.000 1.024 694 S CB 0.358 63.519 63.200 -0.065 0.000 0.864 694 S HN 0.425 nan 8.310 nan 0.000 0.536 695 L N 1.176 122.388 121.223 -0.019 0.000 2.191 695 L HA 0.022 4.401 4.340 0.065 0.000 0.212 695 L C 2.692 179.553 176.870 -0.015 0.000 1.103 695 L CA 1.923 56.758 54.840 -0.009 0.000 0.769 695 L CB -1.218 40.840 42.059 -0.001 0.000 0.908 695 L HN 0.957 nan 8.230 nan 0.000 0.438 696 E N -0.540 119.645 120.200 -0.025 0.000 2.072 696 E HA -0.186 4.204 4.350 0.065 0.000 0.190 696 E C 1.211 177.785 176.600 -0.044 0.000 0.982 696 E CA 1.166 57.550 56.400 -0.027 0.000 0.803 696 E CB 0.216 29.895 29.700 -0.034 0.000 0.755 696 E HN 0.438 nan 8.360 nan 0.000 0.453 697 D N -0.272 120.091 120.400 -0.061 0.000 2.327 697 D HA 0.066 4.745 4.640 0.065 0.000 0.205 697 D C 1.660 177.959 176.300 -0.001 0.000 0.989 697 D CA 0.767 54.732 54.000 -0.059 0.000 0.873 697 D CB -0.029 40.677 40.800 -0.156 0.000 0.955 697 D HN 0.222 nan 8.370 nan 0.000 0.515 698 A N 2.047 124.862 122.820 -0.008 0.000 1.892 698 A HA -0.159 4.200 4.320 0.065 0.000 0.218 698 A C -0.226 177.327 177.584 -0.051 0.000 1.188 698 A CA 1.579 53.640 52.037 0.040 0.000 0.631 698 A CB -1.532 17.488 19.000 0.033 0.000 0.822 698 A HN 0.193 nan 8.150 nan 0.000 0.447 699 P HA -0.187 nan 4.420 nan 0.000 0.214 699 P C 1.618 178.514 177.300 -0.673 0.000 1.163 699 P CA 1.426 64.332 63.100 -0.322 0.000 0.883 699 P CB -0.247 31.300 31.700 -0.256 0.000 0.788 700 Y N -0.968 118.702 120.300 -1.050 0.000 2.128 700 Y HA -0.230 4.360 4.550 0.066 0.000 0.284 700 Y C 2.188 177.897 175.900 -0.319 0.000 1.154 700 Y CA 1.503 58.966 58.100 -1.062 0.000 1.149 700 Y CB -1.113 36.983 38.460 -0.607 0.000 0.976 700 Y HN -0.201 nan 8.280 nan 0.000 0.505 701 F N 0.402 120.188 119.950 -0.274 0.000 2.134 701 F HA -0.173 4.393 4.527 0.065 0.000 0.299 701 F C 2.598 178.341 175.800 -0.095 0.000 1.097 701 F CA 1.775 59.699 58.000 -0.126 0.000 1.264 701 F CB -0.783 38.258 39.000 0.069 0.000 1.001 701 F HN 0.034 nan 8.300 nan 0.000 0.479 702 S N -0.084 115.507 115.700 -0.182 0.000 2.368 702 S HA -0.167 4.342 4.470 0.065 0.000 0.225 702 S C 2.342 176.644 174.600 -0.497 0.000 1.030 702 S CA 1.046 58.857 58.200 -0.649 0.000 0.999 702 S CB -0.788 62.032 63.200 -0.633 0.000 0.844 702 S HN 0.424 nan 8.310 nan 0.000 0.459 703 A N 1.511 124.081 122.820 -0.417 0.000 1.898 703 A HA -0.023 4.336 4.320 0.065 0.000 0.216 703 A C 2.122 179.440 177.584 -0.443 0.000 1.181 703 A CA 1.380 53.208 52.037 -0.349 0.000 0.620 703 A CB -0.829 18.051 19.000 -0.201 0.000 0.819 703 A HN 0.410 nan 8.150 nan 0.000 0.442 704 L N -1.326 119.520 121.223 -0.629 0.000 1.997 704 L HA -0.243 4.136 4.340 0.065 0.000 0.216 704 L C 2.286 178.549 176.870 -1.013 0.000 1.074 704 L CA 2.252 56.573 54.840 -0.865 0.000 0.763 704 L CB -0.806 40.616 42.059 -1.062 0.000 0.890 704 L HN 0.480 nan 8.230 nan 0.000 0.434 705 Y N 0.329 120.131 120.300 -0.831 0.000 2.483 705 Y HA 0.070 4.659 4.550 0.065 0.000 0.291 705 Y C 1.826 177.503 175.900 -0.372 0.000 1.143 705 Y CA 0.775 58.547 58.100 -0.546 0.000 1.289 705 Y CB -0.780 37.578 38.460 -0.169 0.000 0.983 705 Y HN 0.515 nan 8.280 nan 0.000 0.556 706 G N 0.252 108.890 108.800 -0.270 0.000 2.598 706 G HA2 -0.321 3.678 3.960 0.065 0.000 0.269 706 G HA3 -0.321 3.678 3.960 0.065 0.000 0.269 706 G C -1.566 173.220 174.900 -0.189 0.000 1.289 706 G CA -0.163 44.818 45.100 -0.199 0.000 0.926 706 G HN 0.196 nan 8.290 nan 0.000 0.567 707 P HA -0.077 nan 4.420 nan 0.000 0.220 707 P C 2.122 179.123 177.300 -0.499 0.000 1.144 707 P CA 2.483 65.478 63.100 -0.174 0.000 0.800 707 P CB -0.210 31.486 31.700 -0.007 0.000 0.772 708 S N 0.177 115.481 115.700 -0.661 0.000 2.547 708 S HA -0.164 4.346 4.470 0.065 0.000 0.235 708 S C 1.829 176.381 174.600 -0.080 0.000 0.980 708 S CA 0.399 58.254 58.200 -0.576 0.000 0.941 708 S CB -1.031 62.068 63.200 -0.168 0.000 0.763 708 S HN 0.295 nan 8.310 nan 0.000 0.532 709 R N 0.686 121.102 120.500 -0.140 0.000 2.152 709 R HA -0.063 4.316 4.340 0.065 0.000 0.232 709 R C 1.136 177.314 176.300 -0.203 0.000 1.117 709 R CA 1.557 57.547 56.100 -0.184 0.000 0.981 709 R CB -0.899 29.064 30.300 -0.562 0.000 0.870 709 R HN 0.504 nan 8.270 nan 0.000 0.451 710 H N 0.677 119.763 119.070 0.027 0.000 2.538 710 H HA 0.347 4.942 4.556 0.065 0.000 0.286 710 H C 0.324 175.724 175.328 0.121 0.000 1.035 710 H CA 0.190 56.281 56.048 0.071 0.000 1.169 710 H CB 0.048 29.861 29.762 0.085 0.000 1.417 710 H HN 0.326 nan 8.280 nan 0.000 0.567 711 A N 1.322 124.254 122.820 0.187 0.000 2.445 711 A HA 0.299 4.658 4.320 0.065 0.000 0.242 711 A C 0.442 178.100 177.584 0.122 0.000 1.075 711 A CA -0.196 51.969 52.037 0.214 0.000 0.777 711 A CB 0.103 19.228 19.000 0.209 0.000 1.013 711 A HN 0.307 nan 8.150 nan 0.000 0.493 712 I N 2.639 123.303 120.570 0.157 0.000 2.321 712 I HA 0.212 4.421 4.170 0.065 0.000 0.291 712 I C -0.468 175.710 176.117 0.101 0.000 0.998 712 I CA -0.513 60.853 61.300 0.111 0.000 1.227 712 I CB 1.543 39.657 38.000 0.190 0.000 1.368 712 I HN 0.290 nan 8.210 nan 0.000 0.466 713 V N 7.733 127.660 119.914 0.021 0.000 2.432 713 V HA 0.374 4.533 4.120 0.065 0.000 0.275 713 V C 0.206 176.346 176.094 0.076 0.000 1.043 713 V CA -0.374 61.954 62.300 0.047 0.000 0.925 713 V CB 1.389 33.172 31.823 -0.066 0.000 0.985 713 V HN 0.512 nan 8.190 nan 0.000 0.466 714 V N 3.554 123.534 119.914 0.109 0.000 3.102 714 V HA 0.495 4.654 4.120 0.065 0.000 0.312 714 V C -2.191 173.957 176.094 0.090 0.000 1.135 714 V CA -1.900 60.459 62.300 0.098 0.000 1.022 714 V CB 1.742 33.630 31.823 0.108 0.000 1.056 714 V HN 0.495 nan 8.190 nan 0.000 0.436 715 P HA -0.032 nan 4.420 nan 0.000 0.213 715 P C -0.205 177.127 177.300 0.052 0.000 1.170 715 P CA 1.473 64.610 63.100 0.061 0.000 0.893 715 P CB 0.171 31.902 31.700 0.052 0.000 0.784 716 D N -2.337 118.092 120.400 0.048 0.000 2.686 716 D HA 0.179 4.858 4.640 0.065 0.000 0.249 716 D C 0.872 177.190 176.300 0.029 0.000 1.260 716 D CA -0.352 53.669 54.000 0.035 0.000 0.910 716 D CB 0.602 41.417 40.800 0.025 0.000 1.323 716 D HN -0.245 nan 8.370 nan 0.000 0.561 717 L N 2.156 123.393 121.223 0.024 0.000 1.971 717 L HA -0.227 4.153 4.340 0.065 0.000 0.215 717 L C 2.393 179.257 176.870 -0.011 0.000 1.072 717 L CA 1.890 56.735 54.840 0.009 0.000 0.758 717 L CB -0.650 41.416 42.059 0.013 0.000 0.889 717 L HN 0.565 nan 8.230 nan 0.000 0.433 718 S N -1.026 114.668 115.700 -0.009 0.000 2.441 718 S HA -0.302 4.208 4.470 0.065 0.000 0.242 718 S C 1.696 176.279 174.600 -0.029 0.000 1.018 718 S CA 1.429 59.617 58.200 -0.020 0.000 0.988 718 S CB -0.478 62.713 63.200 -0.014 0.000 0.778 718 S HN 0.533 nan 8.310 nan 0.000 0.498 719 Q N -0.069 119.723 119.800 -0.013 0.000 2.403 719 Q HA 0.252 4.631 4.340 0.065 0.000 0.203 719 Q C 1.504 177.501 176.000 -0.006 0.000 0.932 719 Q CA 0.238 56.034 55.803 -0.012 0.000 0.945 719 Q CB 0.238 28.987 28.738 0.018 0.000 1.045 719 Q HN 0.523 nan 8.270 nan 0.000 0.511 720 V N -0.873 119.031 119.914 -0.017 0.000 2.949 720 V HA -0.119 4.040 4.120 0.065 0.000 0.245 720 V C 1.919 177.932 176.094 -0.135 0.000 1.086 720 V CA 1.322 63.608 62.300 -0.023 0.000 1.097 720 V CB -0.183 31.557 31.823 -0.139 0.000 0.762 720 V HN 0.320 nan 8.190 nan 0.000 0.470 721 T N 1.413 115.895 114.554 -0.121 0.000 2.635 721 T HA -0.383 4.006 4.350 0.065 0.000 0.265 721 T C 1.771 176.385 174.700 -0.144 0.000 1.058 721 T CA 2.523 64.552 62.100 -0.119 0.000 1.162 721 T CB -0.437 68.380 68.868 -0.085 0.000 0.859 721 T HN 0.873 nan 8.240 nan 0.000 0.449 722 E N 0.671 120.751 120.200 -0.199 0.000 2.171 722 E HA -0.274 4.116 4.350 0.065 0.000 0.197 722 E C 1.829 178.283 176.600 -0.244 0.000 0.997 722 E CA 1.554 57.807 56.400 -0.244 0.000 0.810 722 E CB -0.387 29.110 29.700 -0.338 0.000 0.738 722 E HN 0.648 nan 8.360 nan 0.000 0.467 723 H N 0.187 119.191 119.070 -0.109 0.000 2.535 723 H HA 0.113 4.685 4.556 0.027 0.000 0.273 723 H C 2.137 177.395 175.328 -0.116 0.000 0.983 723 H CA 0.887 56.881 56.048 -0.090 0.000 1.238 723 H CB 0.260 29.910 29.762 -0.187 0.000 1.412 723 H HN 0.279 nan 8.280 nan 0.000 0.562 724 L N 0.517 121.688 121.223 -0.087 0.000 2.162 724 L HA 0.021 4.400 4.340 0.065 0.000 0.205 724 L C 0.674 177.535 176.870 -0.015 0.000 1.086 724 L CA 0.273 55.072 54.840 -0.068 0.000 0.778 724 L CB -0.249 41.742 42.059 -0.114 0.000 0.928 724 L HN 0.046 nan 8.230 nan 0.000 0.446 725 E N 1.220 121.402 120.200 -0.029 0.000 2.752 725 E HA 0.033 4.422 4.350 0.065 0.000 0.241 725 E C 1.000 177.604 176.600 0.007 0.000 1.016 725 E CA 0.653 57.043 56.400 -0.017 0.000 0.952 725 E CB -0.055 29.627 29.700 -0.030 0.000 0.921 725 E HN 0.424 nan 8.360 nan 0.000 0.515 726 G N 3.504 112.310 108.800 0.010 0.000 2.143 726 G HA2 -0.304 3.695 3.960 0.065 0.000 0.249 726 G HA3 -0.304 3.695 3.960 0.065 0.000 0.249 726 G C 0.175 175.096 174.900 0.035 0.000 0.981 726 G CA -0.336 44.776 45.100 0.019 0.000 0.665 726 G HN 0.524 nan 8.290 nan 0.000 0.528 727 L N 1.876 123.126 121.223 0.046 0.000 2.433 727 L HA 0.443 4.822 4.340 0.065 0.000 0.275 727 L C 1.729 178.631 176.870 0.052 0.000 1.128 727 L CA 1.108 55.992 54.840 0.072 0.000 0.875 727 L CB 0.832 42.956 42.059 0.108 0.000 1.171 727 L HN 0.430 nan 8.230 nan 0.000 0.463 728 T N -1.424 113.158 114.554 0.047 0.000 2.989 728 T HA 0.036 4.426 4.350 0.065 0.000 0.250 728 T C 0.592 175.309 174.700 0.029 0.000 0.981 728 T CA -0.245 61.874 62.100 0.031 0.000 0.980 728 T CB 0.064 68.945 68.868 0.022 0.000 1.133 728 T HN 0.445 nan 8.240 nan 0.000 0.489 729 D N 2.460 122.879 120.400 0.031 0.000 2.608 729 D HA 0.382 5.061 4.640 0.065 0.000 0.224 729 D C 0.083 176.395 176.300 0.019 0.000 1.123 729 D CA -0.304 53.708 54.000 0.019 0.000 1.030 729 D CB -0.754 40.053 40.800 0.012 0.000 1.093 729 D HN 0.723 nan 8.370 nan 0.000 0.497 730 C N 0.825 120.138 119.300 0.022 0.000 3.295 730 C HA 0.704 5.204 4.460 0.065 0.000 0.341 730 C C -2.658 172.341 174.990 0.015 0.000 1.418 730 C CA -1.588 57.444 59.018 0.023 0.000 1.240 730 C CB 0.882 28.658 27.740 0.060 0.000 1.562 730 C HN 0.253 nan 8.230 nan 0.000 0.457 731 P HA 0.175 nan 4.420 nan 0.000 0.270 731 P C 0.700 178.007 177.300 0.011 0.000 1.223 731 P CA 0.386 63.490 63.100 0.007 0.000 0.785 731 P CB 0.512 32.215 31.700 0.005 0.000 0.923 732 E N 0.334 120.540 120.200 0.009 0.000 2.331 732 E HA -0.144 4.245 4.350 0.065 0.000 0.199 732 E C -0.437 176.158 176.600 -0.009 0.000 1.008 732 E CA 0.936 57.339 56.400 0.005 0.000 0.843 732 E CB -0.170 29.536 29.700 0.010 0.000 0.761 732 E HN 0.349 nan 8.360 nan 0.000 0.507 733 D N 0.941 121.337 120.400 -0.006 0.000 2.542 733 D HA 0.287 4.966 4.640 0.065 0.000 0.252 733 D C -1.514 174.740 176.300 -0.077 0.000 1.222 733 D CA -0.587 53.368 54.000 -0.075 0.000 0.895 733 D CB 1.896 42.689 40.800 -0.011 0.000 1.207 733 D HN 0.024 nan 8.370 nan 0.000 0.558 734 L N 3.278 124.409 121.223 -0.152 0.000 2.325 734 L HA 0.415 4.794 4.340 0.065 0.000 0.281 734 L C -1.613 175.167 176.870 -0.150 0.000 1.004 734 L CA -0.512 54.308 54.840 -0.033 0.000 0.823 734 L CB 0.895 42.987 42.059 0.055 0.000 1.236 734 L HN 0.184 nan 8.230 nan 0.000 0.415 735 Y N 5.398 125.776 120.300 0.130 0.000 2.323 735 Y HA 0.649 5.238 4.550 0.066 0.000 0.331 735 Y C -0.606 175.374 175.900 0.133 0.000 1.092 735 Y CA -0.387 57.791 58.100 0.130 0.000 1.150 735 Y CB 1.444 39.995 38.460 0.152 0.000 1.200 735 Y HN 0.400 nan 8.280 nan 0.000 0.472 736 L N 5.046 126.413 121.223 0.241 0.000 2.406 736 L HA 0.550 4.929 4.340 0.065 0.000 0.272 736 L C -0.893 176.086 176.870 0.183 0.000 0.980 736 L CA -0.173 54.777 54.840 0.183 0.000 0.831 736 L CB 1.678 43.794 42.059 0.096 0.000 1.253 736 L HN 0.515 nan 8.230 nan 0.000 0.406 737 I N 1.853 122.537 120.570 0.191 0.000 2.433 737 I HA 0.356 4.565 4.170 0.065 0.000 0.292 737 I C -0.102 176.127 176.117 0.187 0.000 1.001 737 I CA -0.612 60.813 61.300 0.209 0.000 1.119 737 I CB 2.255 40.438 38.000 0.305 0.000 1.289 737 I HN 0.639 nan 8.210 nan 0.000 0.438 738 E N 4.181 124.468 120.200 0.145 0.000 2.229 738 E HA 0.621 5.010 4.350 0.065 0.000 0.283 738 E C -0.267 176.409 176.600 0.127 0.000 1.030 738 E CA -0.196 56.272 56.400 0.112 0.000 0.836 738 E CB 1.286 31.024 29.700 0.063 0.000 1.068 738 E HN 0.857 nan 8.360 nan 0.000 0.401 739 G N 3.149 112.036 108.800 0.146 0.000 2.342 739 G HA2 0.089 4.088 3.960 0.065 0.000 0.297 739 G HA3 0.089 4.088 3.960 0.065 0.000 0.297 739 G C -1.791 173.209 174.900 0.166 0.000 1.313 739 G CA -0.864 44.323 45.100 0.145 0.000 0.830 739 G HN 0.538 nan 8.290 nan 0.000 0.506 740 D N -0.068 120.430 120.400 0.163 0.000 2.392 740 D HA 0.603 5.282 4.640 0.065 0.000 0.228 740 D C -1.330 175.076 176.300 0.177 0.000 1.074 740 D CA -2.002 52.076 54.000 0.130 0.000 0.838 740 D CB 2.352 43.195 40.800 0.072 0.000 1.067 740 D HN -0.026 nan 8.370 nan 0.000 0.511 741 P HA -0.199 nan 4.420 nan 0.000 0.217 741 P C 0.946 178.265 177.300 0.031 0.000 1.151 741 P CA 1.351 64.465 63.100 0.025 0.000 0.849 741 P CB 0.225 31.912 31.700 -0.022 0.000 0.787 742 Q N -1.949 117.877 119.800 0.044 0.000 2.311 742 Q HA 0.056 4.435 4.340 0.065 0.000 0.203 742 Q C 0.785 176.819 176.000 0.058 0.000 0.954 742 Q CA 0.798 56.623 55.803 0.036 0.000 0.885 742 Q CB 0.072 28.825 28.738 0.025 0.000 0.963 742 Q HN 0.051 nan 8.270 nan 0.000 0.471 743 S N -0.000 115.751 115.700 0.084 0.000 2.407 743 S HA 0.239 4.748 4.470 0.065 0.000 0.166 743 S C -1.212 173.454 174.600 0.110 0.000 1.445 743 S CA -0.660 57.589 58.200 0.082 0.000 1.260 743 S CB -0.183 63.044 63.200 0.044 0.000 1.401 743 S HN 0.266 nan 8.310 nan 0.000 0.379 744 F N 2.357 122.308 119.950 0.001 0.000 2.412 744 F HA 0.530 5.095 4.527 0.064 0.000 0.348 744 F C 0.016 175.854 175.800 0.062 0.000 1.102 744 F CA -0.130 57.874 58.000 0.007 0.000 1.196 744 F CB 0.672 39.636 39.000 -0.059 0.000 1.144 744 F HN 0.262 nan 8.300 nan 0.000 0.541 745 D N 4.850 124.792 120.400 -0.764 0.000 2.198 745 D HA 0.170 4.849 4.640 0.065 0.000 0.245 745 D C -0.663 175.289 176.300 -0.579 0.000 1.079 745 D CA -0.246 53.478 54.000 -0.460 0.000 0.854 745 D CB 0.803 41.419 40.800 -0.306 0.000 1.148 745 D HN 0.408 nan 8.370 nan 0.000 0.456 746 D N 0.674 121.096 120.400 0.035 0.000 2.390 746 D HA 0.021 4.700 4.640 0.065 0.000 0.236 746 D C 0.163 176.519 176.300 0.094 0.000 1.189 746 D CA 0.417 54.630 54.000 0.354 0.000 0.887 746 D CB 0.665 41.755 40.800 0.483 0.000 1.198 746 D HN 0.155 nan 8.370 nan 0.000 0.444 747 S N -0.014 115.747 115.700 0.102 0.000 2.592 747 S HA 0.231 4.740 4.470 0.065 0.000 0.271 747 S C -0.109 174.125 174.600 -0.610 0.000 1.326 747 S CA -0.797 57.174 58.200 -0.381 0.000 1.024 747 S CB 1.622 64.365 63.200 -0.762 0.000 0.921 747 S HN 0.316 nan 8.310 nan 0.000 0.527 748 V N 4.086 123.624 119.914 -0.626 0.000 2.394 748 V HA 0.657 4.816 4.120 0.065 0.000 0.282 748 V C -1.476 174.243 176.094 -0.624 0.000 1.031 748 V CA -0.398 61.651 62.300 -0.419 0.000 0.881 748 V CB 0.056 31.763 31.823 -0.193 0.000 0.982 748 V HN 0.679 nan 8.190 nan 0.000 0.451 749 F N 3.602 123.496 119.950 -0.094 0.000 2.561 749 F HA 0.554 5.120 4.527 0.064 0.000 0.321 749 F C 0.577 176.348 175.800 -0.047 0.000 1.065 749 F CA -0.687 57.254 58.000 -0.098 0.000 0.934 749 F CB 2.218 41.120 39.000 -0.163 0.000 1.215 749 F HN 0.417 nan 8.300 nan 0.000 0.471 750 S N 2.005 117.798 115.700 0.154 0.000 2.434 750 S HA 0.690 5.199 4.470 0.065 0.000 0.318 750 S C -0.984 173.657 174.600 0.069 0.000 1.062 750 S CA -0.349 57.904 58.200 0.089 0.000 1.116 750 S CB -0.214 63.027 63.200 0.068 0.000 0.977 750 S HN 0.414 nan 8.310 nan 0.000 0.480 751 V N 4.367 124.318 119.914 0.061 0.000 2.914 751 V HA 0.601 4.760 4.120 0.065 0.000 0.314 751 V C -0.921 175.177 176.094 0.006 0.000 1.084 751 V CA -0.938 61.370 62.300 0.014 0.000 0.963 751 V CB 2.556 34.397 31.823 0.029 0.000 1.025 751 V HN 0.722 nan 8.190 nan 0.000 0.432 752 D N 0.864 121.239 120.400 -0.042 0.000 2.738 752 D HA 0.520 5.199 4.640 0.065 0.000 0.237 752 D C -0.761 175.532 176.300 -0.012 0.000 1.123 752 D CA -0.511 53.466 54.000 -0.039 0.000 0.856 752 D CB 2.061 42.793 40.800 -0.114 0.000 1.552 752 D HN 0.549 nan 8.370 nan 0.000 0.480 753 E N 1.184 121.403 120.200 0.031 0.000 2.250 753 E HA 0.679 5.069 4.350 0.065 0.000 0.269 753 E C -0.545 176.053 176.600 -0.003 0.000 1.018 753 E CA -0.648 55.786 56.400 0.058 0.000 0.873 753 E CB 1.867 31.635 29.700 0.114 0.000 1.134 753 E HN 0.274 nan 8.360 nan 0.000 0.403 754 L N 0.314 121.517 121.223 -0.032 0.000 2.309 754 L HA 0.239 4.618 4.340 0.065 0.000 0.240 754 L C -0.246 176.554 176.870 -0.116 0.000 1.136 754 L CA -0.840 53.973 54.840 -0.045 0.000 0.985 754 L CB 1.543 43.613 42.059 0.019 0.000 1.572 754 L HN 0.371 nan 8.230 nan 0.000 0.426 755 E N 2.196 122.340 120.200 -0.093 0.000 1.909 755 E HA -0.043 4.347 4.350 0.065 0.000 0.253 755 E C -0.749 175.682 176.600 -0.281 0.000 1.268 755 E CA 0.437 56.758 56.400 -0.132 0.000 0.999 755 E CB -0.292 29.369 29.700 -0.065 0.000 1.072 755 E HN 0.333 nan 8.360 nan 0.000 0.428 756 K N 0.182 120.269 120.400 -0.521 0.000 3.653 756 K HA -0.216 4.143 4.320 0.065 0.000 0.275 756 K C -0.524 175.275 176.600 -1.336 0.000 0.962 756 K CA 0.734 56.300 56.287 -1.200 0.000 0.773 756 K CB -1.296 30.870 32.500 -0.557 0.000 1.463 756 K HN 0.520 nan 8.250 nan 0.000 0.450 757 A N -0.696 121.429 122.820 -1.159 0.000 2.566 757 A HA 0.746 5.106 4.320 0.065 0.000 0.290 757 A C -1.230 176.199 177.584 -0.258 0.000 1.071 757 A CA -0.693 50.983 52.037 -0.601 0.000 0.658 757 A CB 1.821 20.529 19.000 -0.486 0.000 1.285 757 A HN 0.043 nan 8.150 nan 0.000 0.427 758 V N -0.386 119.394 119.914 -0.224 0.000 3.040 758 V HA 0.735 4.894 4.120 0.065 0.000 0.312 758 V C -0.975 175.015 176.094 -0.173 0.000 1.115 758 V CA -0.486 61.743 62.300 -0.118 0.000 0.998 758 V CB 2.225 33.957 31.823 -0.151 0.000 1.042 758 V HN 0.957 nan 8.190 nan 0.000 0.433 759 V N 3.508 123.336 119.914 -0.143 0.000 2.445 759 V HA 0.390 4.549 4.120 0.065 0.000 0.283 759 V C -0.545 175.417 176.094 -0.221 0.000 1.014 759 V CA -0.466 61.719 62.300 -0.193 0.000 0.852 759 V CB 1.749 33.356 31.823 -0.359 0.000 1.021 759 V HN 0.567 nan 8.190 nan 0.000 0.435 760 V N 4.369 124.199 119.914 -0.140 0.000 2.481 760 V HA 0.403 4.562 4.120 0.065 0.000 0.286 760 V C 0.313 176.414 176.094 0.012 0.000 1.042 760 V CA -0.848 61.411 62.300 -0.068 0.000 0.928 760 V CB 1.806 33.598 31.823 -0.053 0.000 0.986 760 V HN 0.795 nan 8.190 nan 0.000 0.462 761 K N 4.309 124.743 120.400 0.056 0.000 2.273 761 K HA 0.284 4.643 4.320 0.065 0.000 0.287 761 K C 0.550 177.249 176.600 0.164 0.000 1.089 761 K CA -0.603 55.796 56.287 0.187 0.000 0.909 761 K CB 0.564 33.172 32.500 0.180 0.000 1.123 761 K HN 0.533 nan 8.250 nan 0.000 0.473 762 I N 2.585 123.264 120.570 0.181 0.000 2.406 762 I HA -0.003 4.206 4.170 0.065 0.000 0.249 762 I C 1.042 177.227 176.117 0.114 0.000 1.122 762 I CA 0.884 62.267 61.300 0.138 0.000 1.431 762 I CB -1.177 36.905 38.000 0.135 0.000 1.087 762 I HN 0.686 nan 8.210 nan 0.000 0.424 763 A N -0.487 122.406 122.820 0.122 0.000 2.511 763 A HA 0.354 4.713 4.320 0.065 0.000 0.293 763 A C -1.237 176.402 177.584 0.091 0.000 1.098 763 A CA -0.711 51.379 52.037 0.089 0.000 0.643 763 A CB 0.383 19.423 19.000 0.067 0.000 1.302 763 A HN 0.073 nan 8.150 nan 0.000 0.446 764 D N 0.648 121.084 120.400 0.060 0.000 2.450 764 D HA 0.338 5.017 4.640 0.065 0.000 0.247 764 D C 0.045 176.352 176.300 0.012 0.000 1.162 764 D CA 0.818 54.845 54.000 0.044 0.000 0.879 764 D CB 0.422 41.239 40.800 0.028 0.000 1.163 764 D HN 0.566 nan 8.370 nan 0.000 0.472 765 R N 1.041 121.528 120.500 -0.022 0.000 3.651 765 R HA -0.180 4.199 4.340 0.065 0.000 0.292 765 R C -0.470 175.763 176.300 -0.112 0.000 1.161 765 R CA 0.693 56.722 56.100 -0.118 0.000 0.787 765 R CB -1.283 28.960 30.300 -0.095 0.000 1.249 765 R HN 0.457 nan 8.270 nan 0.000 0.476 766 Q N -0.433 119.357 119.800 -0.018 0.000 2.337 766 Q HA 0.241 4.620 4.340 0.065 0.000 0.260 766 Q C -0.883 175.280 176.000 0.272 0.000 0.982 766 Q CA -0.291 55.554 55.803 0.069 0.000 0.734 766 Q CB 1.393 30.185 28.738 0.090 0.000 1.272 766 Q HN 0.068 nan 8.270 nan 0.000 0.461 767 W N 1.748 123.073 121.300 0.042 0.000 2.627 767 W HA 0.516 5.215 4.660 0.064 0.000 0.339 767 W C 0.282 176.838 176.519 0.062 0.000 1.058 767 W CA -0.963 56.413 57.345 0.053 0.000 1.223 767 W CB 1.380 30.873 29.460 0.055 0.000 1.389 767 W HN 0.428 nan 8.180 nan 0.000 0.541 768 R N 2.889 123.550 120.500 0.269 0.000 2.409 768 R HA 0.347 4.726 4.340 0.065 0.000 0.313 768 R C -1.716 174.665 176.300 0.135 0.000 0.953 768 R CA -0.623 55.576 56.100 0.165 0.000 0.849 768 R CB 0.876 31.221 30.300 0.075 0.000 1.171 768 R HN 0.442 nan 8.270 nan 0.000 0.458 769 Y N 3.196 123.521 120.300 0.042 0.000 2.367 769 Y HA 0.395 4.984 4.550 0.065 0.000 0.342 769 Y C -1.213 174.676 175.900 -0.018 0.000 0.979 769 Y CA -0.230 57.868 58.100 -0.003 0.000 1.161 769 Y CB 1.503 39.982 38.460 0.031 0.000 1.155 769 Y HN 0.562 nan 8.280 nan 0.000 0.503 770 S N 7.203 122.599 115.700 -0.507 0.000 2.667 770 S HA 0.391 4.900 4.470 0.065 0.000 0.304 770 S C -0.639 173.659 174.600 -0.503 0.000 1.135 770 S CA -1.028 56.922 58.200 -0.415 0.000 1.125 770 S CB 0.355 63.397 63.200 -0.263 0.000 0.996 770 S HN 0.796 nan 8.310 nan 0.000 0.474 771 R N 2.185 122.367 120.500 -0.530 0.000 2.679 771 R HA 0.358 4.737 4.340 0.065 0.000 0.269 771 R C -0.653 175.649 176.300 0.003 0.000 1.076 771 R CA -0.340 55.557 56.100 -0.339 0.000 1.160 771 R CB 0.264 30.447 30.300 -0.195 0.000 1.054 771 R HN 0.428 nan 8.270 nan 0.000 0.507 772 F N 1.950 121.806 119.950 -0.157 0.000 2.538 772 F HA 0.165 4.732 4.527 0.065 0.000 0.371 772 F C -1.187 174.559 175.800 -0.089 0.000 1.087 772 F CA -2.014 55.920 58.000 -0.109 0.000 1.250 772 F CB 0.811 39.784 39.000 -0.045 0.000 1.110 772 F HN 0.344 nan 8.300 nan 0.000 0.570 773 P HA 0.112 nan 4.420 nan 0.000 0.278 773 P C -0.216 177.100 177.300 0.027 0.000 1.238 773 P CA -0.273 62.833 63.100 0.010 0.000 0.794 773 P CB 1.255 32.919 31.700 -0.060 0.000 0.955 774 E N 0.560 120.774 120.200 0.024 0.000 2.110 774 E HA -0.041 4.348 4.350 0.065 0.000 0.193 774 E C 0.118 176.724 176.600 0.010 0.000 0.988 774 E CA 1.135 57.550 56.400 0.025 0.000 0.804 774 E CB 0.086 29.798 29.700 0.019 0.000 0.745 774 E HN 0.218 nan 8.360 nan 0.000 0.458 775 V N 3.530 123.441 119.914 -0.005 0.000 2.276 775 V HA 0.176 4.335 4.120 0.065 0.000 0.268 775 V C -2.278 173.792 176.094 -0.040 0.000 1.032 775 V CA -1.578 60.714 62.300 -0.014 0.000 0.810 775 V CB 0.786 32.604 31.823 -0.009 0.000 1.060 775 V HN 0.048 nan 8.190 nan 0.000 0.446 776 P HA 0.039 nan 4.420 nan 0.000 0.268 776 P C 1.002 178.230 177.300 -0.121 0.000 1.208 776 P CA 0.009 63.038 63.100 -0.119 0.000 0.777 776 P CB 1.818 33.456 31.700 -0.102 0.000 0.875 777 L N 1.333 122.403 121.223 -0.256 0.000 2.109 777 L HA 0.039 4.418 4.340 0.065 0.000 0.207 777 L C 1.083 177.951 176.870 -0.004 0.000 1.086 777 L CA 0.935 55.652 54.840 -0.205 0.000 0.760 777 L CB -0.149 41.657 42.059 -0.422 0.000 0.910 777 L HN 0.250 nan 8.230 nan 0.000 0.437 778 F N -0.757 119.175 119.950 -0.030 0.000 2.370 778 F HA 0.358 4.923 4.527 0.064 0.000 0.319 778 F C 1.578 177.379 175.800 0.000 0.000 1.129 778 F CA -0.226 57.781 58.000 0.012 0.000 1.109 778 F CB 0.654 39.676 39.000 0.037 0.000 1.262 778 F HN 0.136 nan 8.300 nan 0.000 0.534 779 G N 0.997 109.933 108.800 0.227 0.000 2.155 779 G HA2 -0.366 3.633 3.960 0.065 0.000 0.257 779 G HA3 -0.366 3.633 3.960 0.065 0.000 0.257 779 G C 1.189 176.131 174.900 0.069 0.000 0.983 779 G CA 0.669 45.831 45.100 0.103 0.000 0.676 779 G HN 0.758 nan 8.290 nan 0.000 0.528 780 R N 0.318 120.865 120.500 0.079 0.000 2.096 780 R HA -0.006 4.373 4.340 0.065 0.000 0.240 780 R C 2.994 179.312 176.300 0.031 0.000 1.139 780 R CA 2.493 58.622 56.100 0.048 0.000 0.952 780 R CB -0.522 29.807 30.300 0.049 0.000 0.854 780 R HN 0.824 nan 8.270 nan 0.000 0.436 781 A N 0.621 123.458 122.820 0.030 0.000 1.883 781 A HA -0.127 4.233 4.320 0.065 0.000 0.217 781 A C 2.375 179.968 177.584 0.014 0.000 1.186 781 A CA 1.834 53.881 52.037 0.017 0.000 0.624 781 A CB -0.863 18.145 19.000 0.013 0.000 0.822 781 A HN 0.569 nan 8.150 nan 0.000 0.444 782 A N -0.683 122.146 122.820 0.016 0.000 1.969 782 A HA -0.129 4.230 4.320 0.065 0.000 0.218 782 A C 2.222 179.813 177.584 0.011 0.000 1.169 782 A CA 1.716 53.759 52.037 0.010 0.000 0.635 782 A CB -0.428 18.576 19.000 0.006 0.000 0.810 782 A HN 0.556 nan 8.150 nan 0.000 0.445 783 R N -0.309 120.199 120.500 0.015 0.000 2.090 783 R HA -0.096 4.283 4.340 0.065 0.000 0.228 783 R C 2.015 178.321 176.300 0.010 0.000 1.110 783 R CA 1.536 57.644 56.100 0.013 0.000 0.973 783 R CB -0.220 30.088 30.300 0.014 0.000 0.869 783 R HN 0.660 nan 8.270 nan 0.000 0.440 784 E N -0.472 119.734 120.200 0.009 0.000 2.077 784 E HA -0.143 4.247 4.350 0.065 0.000 0.193 784 E C 1.943 178.548 176.600 0.008 0.000 0.989 784 E CA 1.604 58.008 56.400 0.006 0.000 0.800 784 E CB 0.079 29.782 29.700 0.004 0.000 0.746 784 E HN 0.250 nan 8.360 nan 0.000 0.452 785 S N 0.399 116.105 115.700 0.010 0.000 2.383 785 S HA -0.153 4.356 4.470 0.065 0.000 0.227 785 S C 1.839 176.449 174.600 0.016 0.000 1.026 785 S CA 1.086 59.294 58.200 0.012 0.000 0.981 785 S CB -0.124 63.082 63.200 0.010 0.000 0.818 785 S HN 0.099 nan 8.310 nan 0.000 0.472 786 R N 1.800 122.308 120.500 0.015 0.000 2.073 786 R HA 0.054 4.433 4.340 0.065 0.000 0.234 786 R C 1.926 178.240 176.300 0.023 0.000 1.134 786 R CA 1.464 57.574 56.100 0.017 0.000 0.952 786 R CB -0.870 29.439 30.300 0.014 0.000 0.850 786 R HN 0.427 nan 8.270 nan 0.000 0.433 787 I N 0.547 121.129 120.570 0.020 0.000 2.163 787 I HA -0.295 3.915 4.170 0.065 0.000 0.243 787 I C 2.116 178.263 176.117 0.050 0.000 1.085 787 I CA 1.908 63.222 61.300 0.025 0.000 1.347 787 I CB -0.446 37.558 38.000 0.006 0.000 1.044 787 I HN 0.346 nan 8.210 nan 0.000 0.408 788 E N 0.277 120.503 120.200 0.043 0.000 2.031 788 E HA -0.227 4.162 4.350 0.065 0.000 0.193 788 E C 2.274 178.925 176.600 0.085 0.000 0.994 788 E CA 1.633 58.076 56.400 0.071 0.000 0.800 788 E CB -0.240 29.486 29.700 0.043 0.000 0.752 788 E HN 0.331 nan 8.360 nan 0.000 0.447 789 S N 0.890 116.620 115.700 0.049 0.000 2.359 789 S HA -0.166 4.344 4.470 0.065 0.000 0.223 789 S C 2.086 176.704 174.600 0.030 0.000 1.039 789 S CA 1.032 59.252 58.200 0.033 0.000 1.042 789 S CB -0.306 62.908 63.200 0.023 0.000 0.915 789 S HN 0.175 nan 8.310 nan 0.000 0.439 790 L N 0.406 121.650 121.223 0.035 0.000 2.079 790 L HA -0.152 4.227 4.340 0.065 0.000 0.210 790 L C 2.600 179.486 176.870 0.026 0.000 1.081 790 L CA 1.960 56.812 54.840 0.020 0.000 0.752 790 L CB -0.750 41.324 42.059 0.025 0.000 0.896 790 L HN 0.502 nan 8.230 nan 0.000 0.433 791 H N 0.040 119.095 119.070 -0.024 0.000 2.357 791 H HA -0.107 4.488 4.556 0.065 0.000 0.301 791 H C 2.124 177.437 175.328 -0.024 0.000 1.082 791 H CA 1.469 57.502 56.048 -0.026 0.000 1.342 791 H CB 0.062 29.813 29.762 -0.018 0.000 1.389 791 H HN 0.264 nan 8.280 nan 0.000 0.511 792 A N 0.465 123.229 122.820 -0.093 0.000 1.933 792 A HA -0.212 4.147 4.320 0.065 0.000 0.218 792 A C 2.358 179.864 177.584 -0.130 0.000 1.175 792 A CA 1.843 53.803 52.037 -0.128 0.000 0.628 792 A CB -0.662 18.320 19.000 -0.029 0.000 0.814 792 A HN 0.716 nan 8.150 nan 0.000 0.444 793 E N -0.587 119.558 120.200 -0.091 0.000 2.072 793 E HA -0.220 4.169 4.350 0.065 0.000 0.191 793 E C 2.293 178.815 176.600 -0.130 0.000 0.985 793 E CA 0.890 57.240 56.400 -0.083 0.000 0.801 793 E CB -0.170 29.495 29.700 -0.058 0.000 0.750 793 E HN 0.399 nan 8.360 nan 0.000 0.452 794 R N 0.794 121.196 120.500 -0.163 0.000 2.083 794 R HA -0.174 4.205 4.340 0.065 0.000 0.237 794 R C 1.898 178.098 176.300 -0.167 0.000 1.137 794 R CA 1.819 57.816 56.100 -0.173 0.000 0.951 794 R CB -0.376 29.835 30.300 -0.149 0.000 0.851 794 R HN 0.277 nan 8.270 nan 0.000 0.434 795 E N 0.182 120.245 120.200 -0.229 0.000 2.077 795 E HA -0.117 4.272 4.350 0.065 0.000 0.193 795 E C 2.157 178.703 176.600 -0.091 0.000 0.989 795 E CA 1.090 57.385 56.400 -0.175 0.000 0.800 795 E CB -0.360 29.196 29.700 -0.239 0.000 0.746 795 E HN 0.169 nan 8.360 nan 0.000 0.452 796 V N 1.779 121.644 119.914 -0.081 0.000 2.295 796 V HA -0.244 3.915 4.120 0.065 0.000 0.246 796 V C 2.535 178.622 176.094 -0.011 0.000 1.049 796 V CA 1.442 63.721 62.300 -0.036 0.000 1.024 796 V CB -0.563 31.244 31.823 -0.026 0.000 0.648 796 V HN 0.203 nan 8.190 nan 0.000 0.447 797 L N -0.222 120.984 121.223 -0.028 0.000 2.083 797 L HA -0.152 4.227 4.340 0.065 0.000 0.209 797 L C 2.679 179.574 176.870 0.042 0.000 1.083 797 L CA 1.764 56.606 54.840 0.003 0.000 0.752 797 L CB -0.764 41.258 42.059 -0.062 0.000 0.899 797 L HN 0.380 nan 8.230 nan 0.000 0.433 798 S N -0.081 115.620 115.700 0.002 0.000 2.368 798 S HA -0.196 4.314 4.470 0.065 0.000 0.225 798 S C 1.847 176.511 174.600 0.106 0.000 1.030 798 S CA 1.457 59.684 58.200 0.044 0.000 0.999 798 S CB -0.037 63.160 63.200 -0.005 0.000 0.844 798 S HN 0.445 nan 8.310 nan 0.000 0.459 799 E N 0.214 120.447 120.200 0.055 0.000 2.106 799 E HA -0.103 4.286 4.350 0.065 0.000 0.192 799 E C 2.327 178.965 176.600 0.062 0.000 0.984 799 E CA 0.875 57.305 56.400 0.049 0.000 0.806 799 E CB -0.098 29.613 29.700 0.018 0.000 0.750 799 E HN 0.387 nan 8.360 nan 0.000 0.458 800 R N 0.127 120.671 120.500 0.072 0.000 2.073 800 R HA -0.168 4.211 4.340 0.065 0.000 0.234 800 R C 2.076 178.431 176.300 0.093 0.000 1.134 800 R CA 1.319 57.461 56.100 0.069 0.000 0.952 800 R CB -0.403 29.942 30.300 0.075 0.000 0.850 800 R HN 0.131 nan 8.270 nan 0.000 0.433 801 F N 0.924 120.873 119.950 -0.002 0.000 2.065 801 F HA -0.234 4.332 4.527 0.065 0.000 0.298 801 F C 2.102 177.903 175.800 0.003 0.000 1.112 801 F CA 1.888 59.890 58.000 0.003 0.000 1.212 801 F CB -0.769 38.231 39.000 0.001 0.000 0.975 801 F HN 0.159 nan 8.300 nan 0.000 0.476 802 A N -1.204 121.657 122.820 0.069 0.000 2.024 802 A HA -0.199 4.160 4.320 0.065 0.000 0.220 802 A C 2.085 179.619 177.584 -0.082 0.000 1.164 802 A CA 2.198 54.224 52.037 -0.018 0.000 0.643 802 A CB -1.330 17.703 19.000 0.055 0.000 0.806 802 A HN 0.462 nan 8.150 nan 0.000 0.451 803 T N -0.842 113.674 114.554 -0.064 0.000 3.100 803 T HA 0.366 4.755 4.350 0.065 0.000 0.253 803 T C 0.627 175.266 174.700 -0.101 0.000 1.118 803 T CA 0.535 62.598 62.100 -0.061 0.000 1.058 803 T CB -0.733 68.117 68.868 -0.029 0.000 0.953 803 T HN 0.680 nan 8.240 nan 0.000 0.515 804 L N 0.000 121.114 121.223 -0.181 0.000 2.949 804 L HA 0.000 4.379 4.340 0.065 0.000 0.249 804 L CA 0.000 54.700 54.840 -0.234 0.000 0.813 804 L CB 0.000 41.942 42.059 -0.195 0.000 0.961 804 L HN 0.000 nan 8.230 nan 0.000 0.502