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 3gqh_1_C DATA FIRST_RESID 692 DATA SEQUENCE DFAEYFESLG GQVIETGYLV TLEKGKIRKA EKGEKIIGVI SETAGFVLGE DATA SEQUENCE SSFEWQGAVL KNEFGGIIYE EVTTEDGVKF KRPLPNPDFD PNKNYIPRSQ DATA SEQUENCE RREWHVVGLL GQIAVRIDET VKQGHSIDAV GGVATDGDNF IVQEITTPYT DATA SEQUENCE KEKGYGVAIV LVK 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 692 D HA 0.000 nan 4.640 nan 0.000 0.175 692 D C 0.000 176.095 176.300 -0.341 0.000 2.045 692 D CA 0.000 53.836 54.000 -0.274 0.000 0.868 692 D CB 0.000 40.747 40.800 -0.088 0.000 0.688 693 F N 0.541 120.572 119.950 0.134 0.000 2.404 693 F HA 0.690 5.221 4.527 0.006 0.000 0.354 693 F C 0.786 176.663 175.800 0.127 0.000 1.122 693 F CA -0.226 57.891 58.000 0.195 0.000 1.080 693 F CB 1.868 40.957 39.000 0.149 0.000 1.131 693 F HN 0.635 nan 8.300 nan 0.000 0.471 694 A N 3.073 126.051 122.820 0.263 0.000 2.527 694 A HA 0.855 5.178 4.320 0.004 0.000 0.293 694 A C -1.021 176.669 177.584 0.177 0.000 1.117 694 A CA -0.726 51.419 52.037 0.180 0.000 0.723 694 A CB 1.721 20.765 19.000 0.074 0.000 1.313 694 A HN 0.711 nan 8.150 nan 0.000 0.411 695 E N -0.503 119.821 120.200 0.206 0.000 2.393 695 E HA 0.390 4.743 4.350 0.004 0.000 0.273 695 E C -1.784 174.906 176.600 0.150 0.000 0.918 695 E CA -0.561 55.925 56.400 0.143 0.000 0.773 695 E CB 1.988 31.734 29.700 0.076 0.000 1.275 695 E HN 0.597 nan 8.360 nan 0.000 0.451 696 Y N 0.690 121.062 120.300 0.120 0.000 2.377 696 Y HA 0.234 4.786 4.550 0.003 0.000 0.330 696 Y C -0.380 175.673 175.900 0.255 0.000 1.108 696 Y CA 0.410 58.681 58.100 0.286 0.000 1.308 696 Y CB 0.470 39.069 38.460 0.231 0.000 1.216 696 Y HN 0.309 nan 8.280 nan 0.000 0.518 697 F N 1.328 121.622 119.950 0.573 0.000 2.576 697 F HA 0.313 4.842 4.527 0.003 0.000 0.313 697 F C -0.104 175.686 175.800 -0.017 0.000 1.078 697 F CA -1.257 56.922 58.000 0.298 0.000 0.921 697 F CB 1.680 40.763 39.000 0.138 0.000 1.232 697 F HN 0.355 nan 8.300 nan 0.000 0.459 698 E N 1.099 121.072 120.200 -0.377 0.000 2.266 698 E HA 0.423 4.775 4.350 0.004 0.000 0.277 698 E C -0.669 175.781 176.600 -0.251 0.000 1.018 698 E CA -0.484 55.459 56.400 -0.762 0.000 0.840 698 E CB 1.117 30.160 29.700 -1.095 0.000 1.082 698 E HN 0.651 nan 8.360 nan 0.000 0.395 699 S N 3.944 119.539 115.700 -0.175 0.000 2.610 699 S HA 0.255 4.728 4.470 0.004 0.000 0.273 699 S C 0.298 174.830 174.600 -0.115 0.000 1.274 699 S CA -0.971 57.142 58.200 -0.146 0.000 1.023 699 S CB 0.777 63.881 63.200 -0.160 0.000 0.962 699 S HN 0.587 nan 8.310 nan 0.000 0.523 700 L N 2.321 123.483 121.223 -0.101 0.000 2.455 700 L HA 0.337 4.680 4.340 0.004 0.000 0.272 700 L C 1.423 178.260 176.870 -0.055 0.000 1.174 700 L CA 1.075 55.873 54.840 -0.070 0.000 0.869 700 L CB -0.185 41.834 42.059 -0.066 0.000 1.130 700 L HN 1.277 nan 8.230 nan 0.000 0.474 701 G N 3.178 111.955 108.800 -0.039 0.000 2.233 701 G HA2 -0.293 3.670 3.960 0.004 0.000 0.270 701 G HA3 -0.293 3.670 3.960 0.004 0.000 0.270 701 G C 0.936 175.826 174.900 -0.016 0.000 1.011 701 G CA 0.606 45.692 45.100 -0.024 0.000 0.762 701 G HN 1.578 nan 8.290 nan 0.000 0.511 702 G N -1.056 107.731 108.800 -0.021 0.000 2.203 702 G HA2 -0.178 3.784 3.960 0.004 0.000 0.263 702 G HA3 -0.178 3.784 3.960 0.004 0.000 0.263 702 G C 0.544 175.465 174.900 0.035 0.000 1.012 702 G CA 1.548 46.650 45.100 0.004 0.000 0.749 702 G HN 2.037 nan 8.290 nan 0.000 0.512 703 Q N -0.506 119.303 119.800 0.016 0.000 2.373 703 Q HA 0.562 4.905 4.340 0.004 0.000 0.255 703 Q C 0.098 176.157 176.000 0.098 0.000 0.980 703 Q CA -0.709 55.106 55.803 0.021 0.000 0.882 703 Q CB 1.702 30.419 28.738 -0.035 0.000 1.249 703 Q HN 0.218 nan 8.270 nan 0.000 0.438 704 V N 4.104 124.083 119.914 0.109 0.000 2.583 704 V HA 0.266 4.389 4.120 0.004 0.000 0.287 704 V C 0.151 176.335 176.094 0.150 0.000 1.051 704 V CA -0.256 62.175 62.300 0.217 0.000 1.010 704 V CB 0.598 32.493 31.823 0.120 0.000 0.988 704 V HN 0.672 nan 8.190 nan 0.000 0.478 705 I N 4.093 124.838 120.570 0.293 0.000 2.418 705 I HA 0.399 4.571 4.170 0.004 0.000 0.287 705 I C 0.211 176.444 176.117 0.193 0.000 1.008 705 I CA -0.497 60.823 61.300 0.033 0.000 1.104 705 I CB 1.716 39.596 38.000 -0.199 0.000 1.264 705 I HN 0.611 nan 8.210 nan 0.000 0.438 706 E N 3.359 123.673 120.200 0.190 0.000 2.392 706 E HA 0.186 4.538 4.350 0.004 0.000 0.256 706 E C -0.213 176.542 176.600 0.258 0.000 1.145 706 E CA -0.409 56.138 56.400 0.244 0.000 0.929 706 E CB 0.660 30.517 29.700 0.262 0.000 0.998 706 E HN 0.463 nan 8.360 nan 0.000 0.442 707 T N 1.180 115.812 114.554 0.130 0.000 2.933 707 T HA 0.191 4.543 4.350 0.004 0.000 0.306 707 T C 1.113 175.792 174.700 -0.035 0.000 1.045 707 T CA 0.993 63.125 62.100 0.054 0.000 1.143 707 T CB 0.284 69.162 68.868 0.016 0.000 1.003 707 T HN 0.827 nan 8.240 nan 0.000 0.540 708 G N 1.796 110.566 108.800 -0.050 0.000 2.194 708 G HA2 -0.228 3.735 3.960 0.004 0.000 0.236 708 G HA3 -0.228 3.735 3.960 0.004 0.000 0.236 708 G C -0.051 174.724 174.900 -0.208 0.000 0.987 708 G CA -0.467 44.541 45.100 -0.154 0.000 0.635 708 G HN 0.719 nan 8.290 nan 0.000 0.520 709 Y N 0.653 120.918 120.300 -0.059 0.000 2.319 709 Y HA 0.586 5.138 4.550 0.002 0.000 0.328 709 Y C 1.363 177.238 175.900 -0.043 0.000 1.133 709 Y CA -0.705 57.361 58.100 -0.056 0.000 1.265 709 Y CB 0.775 39.196 38.460 -0.064 0.000 1.218 709 Y HN 0.130 nan 8.280 nan 0.000 0.508 710 L N 4.896 126.206 121.223 0.146 0.000 2.416 710 L HA 0.358 4.701 4.340 0.004 0.000 0.272 710 L C -0.162 176.743 176.870 0.057 0.000 1.161 710 L CA -0.530 54.365 54.840 0.091 0.000 0.845 710 L CB 0.160 42.286 42.059 0.111 0.000 1.119 710 L HN 0.420 nan 8.230 nan 0.000 0.464 711 V N -0.341 119.573 119.914 -0.000 0.000 2.960 711 V HA 0.806 4.929 4.120 0.004 0.000 0.315 711 V C -0.344 175.708 176.094 -0.070 0.000 1.087 711 V CA -0.437 61.825 62.300 -0.062 0.000 0.982 711 V CB 1.881 33.623 31.823 -0.136 0.000 1.039 711 V HN 0.749 nan 8.190 nan 0.000 0.437 712 T N 1.810 116.315 114.554 -0.082 0.000 2.858 712 T HA 0.742 5.094 4.350 0.004 0.000 0.285 712 T C -1.050 173.594 174.700 -0.093 0.000 1.052 712 T CA -0.714 61.344 62.100 -0.070 0.000 1.009 712 T CB 1.529 70.376 68.868 -0.035 0.000 1.241 712 T HN 0.754 nan 8.240 nan 0.000 0.542 713 L N 1.990 123.177 121.223 -0.060 0.000 2.325 713 L HA 0.664 5.006 4.340 0.004 0.000 0.278 713 L C -0.165 176.692 176.870 -0.021 0.000 1.023 713 L CA -0.587 54.230 54.840 -0.038 0.000 0.811 713 L CB 1.680 43.740 42.059 0.001 0.000 1.249 713 L HN 0.673 nan 8.230 nan 0.000 0.431 714 E N 3.374 123.562 120.200 -0.020 0.000 2.260 714 E HA 0.238 4.591 4.350 0.004 0.000 0.266 714 E C -0.957 175.640 176.600 -0.006 0.000 0.887 714 E CA -0.634 55.757 56.400 -0.015 0.000 0.777 714 E CB 1.097 30.782 29.700 -0.025 0.000 1.205 714 E HN 0.474 nan 8.360 nan 0.000 0.414 715 K N 2.912 123.313 120.400 0.002 0.000 3.071 715 K HA -0.267 4.056 4.320 0.004 0.000 0.262 715 K C 0.613 177.223 176.600 0.017 0.000 0.977 715 K CA 0.688 56.979 56.287 0.007 0.000 0.721 715 K CB -1.660 30.840 32.500 0.000 0.000 1.293 715 K HN 1.038 nan 8.250 nan 0.000 0.475 716 G N -0.268 108.551 108.800 0.032 0.000 2.168 716 G HA2 -0.361 3.602 3.960 0.004 0.000 0.263 716 G HA3 -0.361 3.602 3.960 0.004 0.000 0.263 716 G C -0.085 174.859 174.900 0.072 0.000 0.977 716 G CA 1.114 46.252 45.100 0.062 0.000 0.659 716 G HN 0.397 nan 8.290 nan 0.000 0.533 717 K N -0.217 120.201 120.400 0.030 0.000 2.395 717 K HA 0.689 5.011 4.320 0.004 0.000 0.247 717 K C 0.595 177.177 176.600 -0.030 0.000 0.973 717 K CA -0.945 55.342 56.287 0.000 0.000 0.828 717 K CB 1.990 34.463 32.500 -0.044 0.000 1.272 717 K HN 0.389 nan 8.250 nan 0.000 0.439 718 I N -0.736 119.794 120.570 -0.067 0.000 2.577 718 I HA 0.546 4.718 4.170 0.004 0.000 0.300 718 I C -0.330 175.694 176.117 -0.154 0.000 0.990 718 I CA -0.592 60.626 61.300 -0.136 0.000 1.283 718 I CB 1.094 38.969 38.000 -0.209 0.000 1.411 718 I HN 0.642 nan 8.210 nan 0.000 0.515 719 R N 2.670 123.083 120.500 -0.144 0.000 2.752 719 R HA 0.528 4.870 4.340 0.004 0.000 0.271 719 R C -1.387 174.837 176.300 -0.128 0.000 1.026 719 R CA -1.217 54.798 56.100 -0.142 0.000 0.901 719 R CB 0.920 31.158 30.300 -0.104 0.000 1.243 719 R HN 0.498 nan 8.270 nan 0.000 0.463 720 K N 0.695 121.013 120.400 -0.136 0.000 2.485 720 K HA 0.238 4.560 4.320 0.004 0.000 0.277 720 K C -0.059 176.510 176.600 -0.051 0.000 0.990 720 K CA 0.398 56.625 56.287 -0.100 0.000 0.994 720 K CB 0.717 33.124 32.500 -0.155 0.000 0.906 720 K HN 0.616 nan 8.250 nan 0.000 0.488 721 A N 3.305 126.119 122.820 -0.011 0.000 2.340 721 A HA 0.190 4.513 4.320 0.004 0.000 0.268 721 A C -0.196 177.392 177.584 0.007 0.000 1.100 721 A CA -0.382 51.655 52.037 -0.001 0.000 0.803 721 A CB 0.468 19.481 19.000 0.022 0.000 1.043 721 A HN 0.640 nan 8.150 nan 0.000 0.488 722 E N 0.752 120.951 120.200 -0.001 0.000 2.355 722 E HA 0.299 4.652 4.350 0.004 0.000 0.261 722 E C -0.858 175.742 176.600 -0.001 0.000 0.943 722 E CA -1.029 55.371 56.400 0.001 0.000 0.806 722 E CB 0.861 30.557 29.700 -0.007 0.000 1.286 722 E HN 0.593 nan 8.360 nan 0.000 0.424 723 K N 0.136 120.535 120.400 -0.002 0.000 2.504 723 K HA 0.082 4.405 4.320 0.004 0.000 0.278 723 K C 0.935 177.528 176.600 -0.012 0.000 1.025 723 K CA 1.423 57.706 56.287 -0.007 0.000 1.093 723 K CB -0.168 32.328 32.500 -0.007 0.000 0.873 723 K HN 0.816 nan 8.250 nan 0.000 0.483 724 G N 2.351 111.140 108.800 -0.019 0.000 2.234 724 G HA2 -0.313 3.649 3.960 0.004 0.000 0.260 724 G HA3 -0.313 3.649 3.960 0.004 0.000 0.260 724 G C -0.034 174.852 174.900 -0.023 0.000 0.987 724 G CA 0.178 45.264 45.100 -0.023 0.000 0.625 724 G HN 0.645 nan 8.290 nan 0.000 0.532 725 E N 0.711 120.900 120.200 -0.018 0.000 2.374 725 E HA 0.396 4.749 4.350 0.004 0.000 0.260 725 E C 0.251 176.841 176.600 -0.015 0.000 1.101 725 E CA -0.358 56.033 56.400 -0.014 0.000 0.907 725 E CB 0.512 30.205 29.700 -0.012 0.000 1.014 725 E HN 0.314 nan 8.360 nan 0.000 0.427 726 K N 2.056 122.451 120.400 -0.009 0.000 2.378 726 K HA 0.184 4.507 4.320 0.004 0.000 0.288 726 K C -0.309 176.302 176.600 0.018 0.000 1.057 726 K CA 0.082 56.368 56.287 -0.001 0.000 0.971 726 K CB 0.225 32.730 32.500 0.008 0.000 0.975 726 K HN 0.313 nan 8.250 nan 0.000 0.475 727 I N 5.248 125.846 120.570 0.046 0.000 2.352 727 I HA 0.034 4.207 4.170 0.004 0.000 0.290 727 I C 1.472 177.692 176.117 0.172 0.000 1.036 727 I CA -0.168 61.204 61.300 0.120 0.000 1.336 727 I CB 0.636 38.767 38.000 0.217 0.000 1.407 727 I HN 0.665 nan 8.210 nan 0.000 0.497 728 I N 2.767 123.374 120.570 0.061 0.000 3.228 728 I HA 0.538 4.711 4.170 0.004 0.000 0.279 728 I C 0.898 177.007 176.117 -0.014 0.000 1.221 728 I CA 0.223 61.533 61.300 0.017 0.000 1.458 728 I CB 0.160 38.100 38.000 -0.099 0.000 1.105 728 I HN 0.645 nan 8.210 nan 0.000 0.445 729 G N 0.310 109.090 108.800 -0.033 0.000 2.336 729 G HA2 0.436 4.398 3.960 0.004 0.000 0.286 729 G HA3 0.436 4.398 3.960 0.004 0.000 0.286 729 G C -1.723 173.135 174.900 -0.068 0.000 1.269 729 G CA -0.106 44.942 45.100 -0.086 0.000 0.873 729 G HN 0.016 nan 8.290 nan 0.000 0.494 730 V N 0.865 120.739 119.914 -0.066 0.000 2.808 730 V HA 0.453 4.575 4.120 0.004 0.000 0.308 730 V C -0.170 175.917 176.094 -0.010 0.000 1.099 730 V CA -0.944 61.336 62.300 -0.033 0.000 0.920 730 V CB 1.818 33.612 31.823 -0.050 0.000 1.014 730 V HN 0.718 nan 8.190 nan 0.000 0.425 731 I N 3.013 123.598 120.570 0.025 0.000 2.668 731 I HA 0.161 4.334 4.170 0.004 0.000 0.285 731 I C 0.689 176.825 176.117 0.032 0.000 1.168 731 I CA 1.096 62.433 61.300 0.061 0.000 1.424 731 I CB 0.559 38.635 38.000 0.127 0.000 1.377 731 I HN 0.736 nan 8.210 nan 0.000 0.560 732 S N 5.210 120.922 115.700 0.021 0.000 2.513 732 S HA 0.421 4.893 4.470 0.004 0.000 0.299 732 S C 0.508 175.097 174.600 -0.018 0.000 1.087 732 S CA -0.554 57.639 58.200 -0.011 0.000 1.012 732 S CB 1.343 64.527 63.200 -0.027 0.000 1.044 732 S HN 0.639 nan 8.310 nan 0.000 0.485 733 E N 1.408 121.592 120.200 -0.026 0.000 2.498 733 E HA 0.077 4.430 4.350 0.004 0.000 0.203 733 E C 0.599 177.167 176.600 -0.054 0.000 1.013 733 E CA 0.238 56.620 56.400 -0.030 0.000 0.927 733 E CB 0.559 30.249 29.700 -0.017 0.000 1.012 733 E HN 0.790 nan 8.360 nan 0.000 0.482 734 T N -2.042 112.469 114.554 -0.071 0.000 3.134 734 T HA 0.395 4.748 4.350 0.004 0.000 0.260 734 T C 0.695 175.303 174.700 -0.153 0.000 1.027 734 T CA -0.375 61.664 62.100 -0.101 0.000 0.913 734 T CB 0.487 69.299 68.868 -0.094 0.000 1.046 734 T HN 0.035 nan 8.240 nan 0.000 0.553 735 A N 1.071 123.806 122.820 -0.142 0.000 2.515 735 A HA 0.575 4.898 4.320 0.004 0.000 0.263 735 A C 1.633 179.040 177.584 -0.295 0.000 1.096 735 A CA -0.004 51.922 52.037 -0.184 0.000 0.769 735 A CB -0.264 18.673 19.000 -0.105 0.000 1.040 735 A HN 0.515 nan 8.150 nan 0.000 0.505 736 G N 1.717 110.190 108.800 -0.545 0.000 2.744 736 G HA2 0.341 4.304 3.960 0.004 0.000 0.211 736 G HA3 0.341 4.304 3.960 0.004 0.000 0.211 736 G C 0.070 174.231 174.900 -1.232 0.000 1.143 736 G CA 0.335 44.878 45.100 -0.928 0.000 0.788 736 G HN 0.797 nan 8.290 nan 0.000 0.534 737 F N -1.224 118.662 119.950 -0.107 0.000 2.683 737 F HA 0.459 4.990 4.527 0.006 0.000 0.333 737 F C -1.056 174.745 175.800 0.001 0.000 1.160 737 F CA -1.437 56.545 58.000 -0.029 0.000 1.099 737 F CB 1.064 40.075 39.000 0.019 0.000 1.344 737 F HN -0.218 nan 8.300 nan 0.000 0.534 738 V N 4.292 124.311 119.914 0.176 0.000 2.357 738 V HA 0.492 4.615 4.120 0.004 0.000 0.284 738 V C 0.019 176.201 176.094 0.146 0.000 1.018 738 V CA -0.563 61.804 62.300 0.112 0.000 0.841 738 V CB 1.468 33.294 31.823 0.005 0.000 0.991 738 V HN 0.734 nan 8.190 nan 0.000 0.437 739 L N 3.266 124.569 121.223 0.133 0.000 2.387 739 L HA 0.761 5.103 4.340 0.004 0.000 0.266 739 L C 1.302 178.220 176.870 0.079 0.000 1.059 739 L CA 0.033 54.925 54.840 0.087 0.000 0.801 739 L CB 1.302 43.395 42.059 0.056 0.000 1.223 739 L HN 0.897 nan 8.230 nan 0.000 0.456 740 G N 0.308 109.099 108.800 -0.015 0.000 2.149 740 G HA2 -0.217 3.746 3.960 0.004 0.000 0.235 740 G HA3 -0.217 3.746 3.960 0.004 0.000 0.235 740 G C 0.641 175.468 174.900 -0.123 0.000 1.018 740 G CA 0.284 45.331 45.100 -0.089 0.000 0.728 740 G HN 0.775 nan 8.290 nan 0.000 0.508 741 E N -0.437 119.686 120.200 -0.127 0.000 2.106 741 E HA -0.023 4.330 4.350 0.004 0.000 0.192 741 E C 2.789 179.163 176.600 -0.377 0.000 0.984 741 E CA 1.381 57.597 56.400 -0.307 0.000 0.806 741 E CB -0.097 29.466 29.700 -0.229 0.000 0.750 741 E HN 0.793 nan 8.360 nan 0.000 0.458 742 S N 0.315 115.830 115.700 -0.307 0.000 2.511 742 S HA 0.223 4.696 4.470 0.004 0.000 0.214 742 S C 1.175 175.531 174.600 -0.407 0.000 0.997 742 S CA 0.338 58.337 58.200 -0.334 0.000 0.908 742 S CB 0.208 63.241 63.200 -0.278 0.000 0.803 742 S HN 0.160 nan 8.310 nan 0.000 0.504 743 S N 0.555 115.988 115.700 -0.446 0.000 2.515 743 S HA 0.525 4.998 4.470 0.004 0.000 0.285 743 S C 0.477 174.650 174.600 -0.711 0.000 1.265 743 S CA -0.146 57.612 58.200 -0.738 0.000 1.079 743 S CB -1.097 61.641 63.200 -0.771 0.000 0.877 743 S HN 0.898 nan 8.310 nan 0.000 0.493 744 F N -1.602 118.050 119.950 -0.497 0.000 3.043 744 F HA -0.182 4.348 4.527 0.004 0.000 0.290 744 F C 0.968 176.308 175.800 -0.767 0.000 0.844 744 F CA 0.577 58.062 58.000 -0.858 0.000 1.184 744 F CB -2.074 36.665 39.000 -0.435 0.000 1.246 744 F HN 0.746 nan 8.300 nan 0.000 0.536 745 E N 1.219 121.092 120.200 -0.545 0.000 1.993 745 E HA 0.206 4.558 4.350 0.004 0.000 0.271 745 E C 0.171 176.561 176.600 -0.350 0.000 1.008 745 E CA -0.400 55.803 56.400 -0.328 0.000 0.814 745 E CB 0.071 29.598 29.700 -0.288 0.000 1.098 745 E HN 0.447 nan 8.360 nan 0.000 0.407 746 W N 1.393 122.693 121.300 0.000 0.000 3.438 746 W HA 0.087 4.750 4.660 0.005 0.000 0.322 746 W C 0.440 176.943 176.519 -0.028 0.000 1.261 746 W CA 0.074 57.410 57.345 -0.015 0.000 1.788 746 W CB 0.298 29.763 29.460 0.008 0.000 1.065 746 W HN 0.710 nan 8.180 nan 0.000 0.715 747 Q N -0.753 119.096 119.800 0.081 0.000 2.135 747 Q HA 0.247 4.590 4.340 0.004 0.000 0.231 747 Q C 1.054 177.008 176.000 -0.077 0.000 0.817 747 Q CA -0.272 55.550 55.803 0.031 0.000 1.073 747 Q CB 1.019 29.772 28.738 0.024 0.000 1.176 747 Q HN -0.021 nan 8.270 nan 0.000 0.478 748 G N -0.191 108.534 108.800 -0.126 0.000 2.702 748 G HA2 0.486 4.449 3.960 0.004 0.000 0.254 748 G HA3 0.486 4.449 3.960 0.004 0.000 0.254 748 G C 0.440 175.041 174.900 -0.498 0.000 1.380 748 G CA -0.079 44.854 45.100 -0.279 0.000 1.042 748 G HN 0.168 nan 8.290 nan 0.000 0.557 749 A N -1.482 120.764 122.820 -0.957 0.000 2.067 749 A HA 0.393 4.716 4.320 0.004 0.000 0.217 749 A C 1.145 178.398 177.584 -0.552 0.000 1.156 749 A CA 1.538 52.780 52.037 -1.324 0.000 0.683 749 A CB -0.649 17.577 19.000 -1.290 0.000 0.808 749 A HN 1.478 nan 8.150 nan 0.000 0.455 750 V N -2.575 117.112 119.914 -0.378 0.000 2.715 750 V HA 0.675 4.798 4.120 0.004 0.000 0.310 750 V C -0.350 175.639 176.094 -0.175 0.000 1.054 750 V CA -1.218 60.933 62.300 -0.248 0.000 0.928 750 V CB 1.385 33.055 31.823 -0.256 0.000 1.007 750 V HN 0.193 nan 8.190 nan 0.000 0.437 751 L N 3.451 124.604 121.223 -0.117 0.000 2.397 751 L HA 0.522 4.864 4.340 0.004 0.000 0.271 751 L C 0.390 177.241 176.870 -0.032 0.000 1.148 751 L CA -0.092 54.727 54.840 -0.035 0.000 0.825 751 L CB 0.946 42.999 42.059 -0.009 0.000 1.117 751 L HN 0.735 nan 8.230 nan 0.000 0.456 752 K N 1.720 122.175 120.400 0.092 0.000 2.328 752 K HA 0.349 4.672 4.320 0.004 0.000 0.246 752 K C -0.743 176.040 176.600 0.305 0.000 0.955 752 K CA -0.963 55.401 56.287 0.129 0.000 0.817 752 K CB 1.726 34.210 32.500 -0.027 0.000 1.208 752 K HN 0.571 nan 8.250 nan 0.000 0.432 753 N N 0.117 118.969 118.700 0.254 0.000 2.322 753 N HA -0.073 4.670 4.740 0.004 0.000 0.270 753 N C 0.656 176.350 175.510 0.308 0.000 1.286 753 N CA -0.237 52.949 53.050 0.225 0.000 0.948 753 N CB 0.219 38.823 38.487 0.195 0.000 1.164 753 N HN 0.687 nan 8.380 nan 0.000 0.551 754 E N -1.461 118.745 120.200 0.010 0.000 2.409 754 E HA -0.137 4.216 4.350 0.004 0.000 0.198 754 E C 0.102 176.603 176.600 -0.164 0.000 1.024 754 E CA 0.923 57.188 56.400 -0.224 0.000 0.861 754 E CB -0.535 28.856 29.700 -0.516 0.000 0.788 754 E HN 0.564 nan 8.360 nan 0.000 0.521 755 F N 0.362 120.504 119.950 0.320 0.000 2.695 755 F HA 0.389 4.918 4.527 0.004 0.000 0.303 755 F C 1.635 177.682 175.800 0.412 0.000 1.091 755 F CA 0.226 58.419 58.000 0.321 0.000 1.300 755 F CB 0.999 40.117 39.000 0.195 0.000 1.071 755 F HN 0.179 nan 8.300 nan 0.000 0.578 756 G N 0.243 109.383 108.800 0.566 0.000 2.159 756 G HA2 -0.204 3.759 3.960 0.004 0.000 0.256 756 G HA3 -0.204 3.759 3.960 0.004 0.000 0.256 756 G C 0.695 175.611 174.900 0.027 0.000 0.977 756 G CA -0.155 45.074 45.100 0.214 0.000 0.652 756 G HN 0.741 nan 8.290 nan 0.000 0.531 757 G N -0.320 108.573 108.800 0.155 0.000 2.415 757 G HA2 0.578 4.540 3.960 0.004 0.000 0.269 757 G HA3 0.578 4.540 3.960 0.004 0.000 0.269 757 G C 0.445 175.358 174.900 0.023 0.000 1.209 757 G CA -0.653 44.495 45.100 0.080 0.000 0.835 757 G HN 0.657 nan 8.290 nan 0.000 0.534 758 I N 1.173 121.707 120.570 -0.060 0.000 2.710 758 I HA -0.022 4.151 4.170 0.004 0.000 0.286 758 I C 0.441 176.427 176.117 -0.218 0.000 1.181 758 I CA 0.457 61.623 61.300 -0.223 0.000 1.430 758 I CB 0.582 38.332 38.000 -0.416 0.000 1.367 758 I HN 0.192 nan 8.210 nan 0.000 0.577 759 I N 7.030 127.464 120.570 -0.228 0.000 2.325 759 I HA 0.192 4.365 4.170 0.004 0.000 0.291 759 I C -0.681 175.279 176.117 -0.263 0.000 1.019 759 I CA -0.366 60.862 61.300 -0.121 0.000 1.302 759 I CB 0.389 38.367 38.000 -0.037 0.000 1.401 759 I HN 0.373 nan 8.210 nan 0.000 0.485 760 Y N 4.529 124.828 120.300 -0.001 0.000 2.360 760 Y HA 0.279 4.831 4.550 0.004 0.000 0.337 760 Y C 0.437 176.320 175.900 -0.029 0.000 1.039 760 Y CA -0.877 57.214 58.100 -0.015 0.000 1.109 760 Y CB 1.219 39.672 38.460 -0.012 0.000 1.201 760 Y HN 0.529 nan 8.280 nan 0.000 0.458 761 E N 1.648 121.900 120.200 0.087 0.000 2.313 761 E HA 0.305 4.657 4.350 0.004 0.000 0.272 761 E C -1.139 175.438 176.600 -0.039 0.000 1.038 761 E CA -0.895 55.511 56.400 0.011 0.000 0.863 761 E CB 1.175 30.858 29.700 -0.028 0.000 1.060 761 E HN 0.554 nan 8.360 nan 0.000 0.402 762 E N 1.848 122.005 120.200 -0.071 0.000 2.130 762 E HA 0.218 4.571 4.350 0.004 0.000 0.284 762 E C -0.916 175.555 176.600 -0.215 0.000 1.018 762 E CA -0.519 55.803 56.400 -0.130 0.000 0.817 762 E CB 1.607 31.261 29.700 -0.076 0.000 1.078 762 E HN 0.285 nan 8.360 nan 0.000 0.396 763 V N 2.932 122.591 119.914 -0.425 0.000 2.483 763 V HA 0.368 4.491 4.120 0.004 0.000 0.295 763 V C 0.277 176.145 176.094 -0.377 0.000 1.035 763 V CA -0.730 61.266 62.300 -0.505 0.000 0.896 763 V CB 1.758 32.989 31.823 -0.987 0.000 0.986 763 V HN 0.762 nan 8.190 nan 0.000 0.447 764 T N 0.029 114.487 114.554 -0.161 0.000 2.841 764 T HA 0.629 4.982 4.350 0.004 0.000 0.283 764 T C -0.116 174.607 174.700 0.038 0.000 1.000 764 T CA -0.399 61.681 62.100 -0.034 0.000 0.977 764 T CB 1.575 70.431 68.868 -0.020 0.000 0.979 764 T HN 0.867 nan 8.240 nan 0.000 0.446 765 T N 0.106 114.725 114.554 0.109 0.000 2.874 765 T HA 0.307 4.660 4.350 0.004 0.000 0.281 765 T C 1.443 176.181 174.700 0.062 0.000 0.994 765 T CA -0.233 61.934 62.100 0.111 0.000 1.015 765 T CB 1.142 70.093 68.868 0.138 0.000 1.028 765 T HN 0.871 nan 8.240 nan 0.000 0.523 766 E N 0.585 120.815 120.200 0.051 0.000 2.130 766 E HA -0.262 4.090 4.350 0.004 0.000 0.196 766 E C 0.650 177.268 176.600 0.030 0.000 0.998 766 E CA 1.690 58.111 56.400 0.034 0.000 0.806 766 E CB -0.358 29.359 29.700 0.029 0.000 0.738 766 E HN 0.652 nan 8.360 nan 0.000 0.459 767 D N -0.150 120.271 120.400 0.035 0.000 2.328 767 D HA 0.104 4.747 4.640 0.004 0.000 0.226 767 D C 1.029 177.347 176.300 0.030 0.000 1.066 767 D CA 0.921 54.938 54.000 0.028 0.000 0.861 767 D CB 0.757 41.572 40.800 0.025 0.000 0.912 767 D HN 0.503 nan 8.370 nan 0.000 0.521 768 G N 0.023 108.845 108.800 0.037 0.000 2.176 768 G HA2 -0.270 3.693 3.960 0.004 0.000 0.232 768 G HA3 -0.270 3.693 3.960 0.004 0.000 0.232 768 G C 0.396 175.325 174.900 0.047 0.000 0.986 768 G CA 0.050 45.171 45.100 0.034 0.000 0.643 768 G HN 0.270 nan 8.290 nan 0.000 0.522 769 V N 1.665 121.622 119.914 0.071 0.000 2.530 769 V HA 0.410 4.532 4.120 0.004 0.000 0.282 769 V C 0.663 176.848 176.094 0.151 0.000 1.048 769 V CA 0.068 62.429 62.300 0.101 0.000 0.997 769 V CB 1.446 33.331 31.823 0.104 0.000 0.987 769 V HN 0.281 nan 8.190 nan 0.000 0.477 770 K N 5.206 125.684 120.400 0.130 0.000 2.182 770 K HA 0.715 5.037 4.320 0.004 0.000 0.262 770 K C -0.872 175.854 176.600 0.209 0.000 0.957 770 K CA -0.309 56.038 56.287 0.100 0.000 0.842 770 K CB 1.948 34.463 32.500 0.026 0.000 1.099 770 K HN 0.638 nan 8.250 nan 0.000 0.438 771 F N -1.049 118.899 119.950 -0.003 0.000 2.685 771 F HA 0.555 5.085 4.527 0.004 0.000 0.315 771 F C -1.084 174.717 175.800 0.001 0.000 1.126 771 F CA -1.383 56.612 58.000 -0.009 0.000 0.950 771 F CB 1.164 40.160 39.000 -0.006 0.000 1.360 771 F HN 0.111 nan 8.300 nan 0.000 0.469 772 K N 1.208 121.657 120.400 0.082 0.000 2.123 772 K HA 0.691 5.013 4.320 0.004 0.000 0.259 772 K C -1.068 175.651 176.600 0.199 0.000 0.960 772 K CA -1.060 55.237 56.287 0.018 0.000 0.872 772 K CB 2.202 34.659 32.500 -0.071 0.000 1.079 772 K HN 0.869 nan 8.250 nan 0.000 0.440 773 R N 0.923 121.548 120.500 0.208 0.000 2.668 773 R HA 0.442 4.785 4.340 0.004 0.000 0.272 773 R C -3.172 173.254 176.300 0.210 0.000 1.019 773 R CA -2.171 54.094 56.100 0.275 0.000 0.894 773 R CB 1.218 31.648 30.300 0.216 0.000 1.228 773 R HN 0.236 nan 8.270 nan 0.000 0.460 774 P HA -0.048 nan 4.420 nan 0.000 0.266 774 P C -0.492 176.728 177.300 -0.133 0.000 1.195 774 P CA -0.188 62.773 63.100 -0.231 0.000 0.768 774 P CB 0.515 32.076 31.700 -0.232 0.000 0.838 775 L N 5.919 127.042 121.223 -0.166 0.000 2.369 775 L HA 0.220 4.562 4.340 0.004 0.000 0.279 775 L C -1.873 174.942 176.870 -0.092 0.000 1.108 775 L CA -1.855 52.930 54.840 -0.092 0.000 0.852 775 L CB 0.870 42.884 42.059 -0.075 0.000 1.169 775 L HN 0.206 nan 8.230 nan 0.000 0.452 776 P HA 0.019 nan 4.420 nan 0.000 0.271 776 P C -0.884 176.397 177.300 -0.031 0.000 1.218 776 P CA -0.404 62.661 63.100 -0.058 0.000 0.780 776 P CB 0.606 32.296 31.700 -0.017 0.000 0.901 777 N N 3.709 122.388 118.700 -0.034 0.000 2.406 777 N HA 0.106 4.849 4.740 0.004 0.000 0.251 777 N C -1.419 174.148 175.510 0.095 0.000 1.069 777 N CA -2.343 50.723 53.050 0.027 0.000 0.947 777 N CB 0.173 38.674 38.487 0.024 0.000 1.111 777 N HN 0.216 nan 8.380 nan 0.000 0.497 778 P HA -0.005 nan 4.420 nan 0.000 0.230 778 P C -0.402 176.958 177.300 0.100 0.000 1.158 778 P CA 0.883 64.032 63.100 0.082 0.000 0.769 778 P CB 0.454 32.185 31.700 0.051 0.000 0.807 779 D N -0.734 119.733 120.400 0.112 0.000 2.395 779 D HA 0.075 4.718 4.640 0.004 0.000 0.226 779 D C -0.240 176.161 176.300 0.170 0.000 1.146 779 D CA -0.193 53.873 54.000 0.111 0.000 0.830 779 D CB -0.313 40.539 40.800 0.086 0.000 0.958 779 D HN 0.189 nan 8.370 nan 0.000 0.501 780 F N 1.762 121.736 119.950 0.040 0.000 2.405 780 F HA 0.264 4.793 4.527 0.004 0.000 0.355 780 F C -0.505 175.352 175.800 0.096 0.000 1.121 780 F CA -0.921 57.116 58.000 0.061 0.000 1.112 780 F CB 0.891 39.903 39.000 0.018 0.000 1.126 780 F HN -0.335 nan 8.300 nan 0.000 0.481 781 D N 8.908 129.053 120.400 -0.426 0.000 2.373 781 D HA 0.267 4.910 4.640 0.004 0.000 0.227 781 D C -1.693 174.223 176.300 -0.641 0.000 1.091 781 D CA -1.382 52.387 54.000 -0.384 0.000 0.840 781 D CB 1.417 42.109 40.800 -0.181 0.000 1.060 781 D HN 0.332 nan 8.370 nan 0.000 0.502 782 P HA -0.075 nan 4.420 nan 0.000 0.233 782 P C 0.290 177.471 177.300 -0.198 0.000 1.167 782 P CA 0.727 63.639 63.100 -0.313 0.000 0.770 782 P CB 0.404 32.083 31.700 -0.035 0.000 0.837 783 N N 0.270 118.848 118.700 -0.203 0.000 2.459 783 N HA -0.028 4.714 4.740 0.004 0.000 0.181 783 N C 1.612 176.988 175.510 -0.222 0.000 1.046 783 N CA 0.381 53.333 53.050 -0.163 0.000 0.904 783 N CB -0.165 38.248 38.487 -0.123 0.000 0.964 783 N HN 0.205 nan 8.380 nan 0.000 0.444 784 K N 0.721 120.902 120.400 -0.365 0.000 2.283 784 K HA 0.004 4.326 4.320 0.004 0.000 0.202 784 K C -0.200 176.107 176.600 -0.489 0.000 1.048 784 K CA 0.353 56.336 56.287 -0.507 0.000 0.948 784 K CB -0.001 31.980 32.500 -0.864 0.000 0.742 784 K HN 0.140 nan 8.250 nan 0.000 0.458 785 N N 0.707 119.180 118.700 -0.379 0.000 2.641 785 N HA -0.184 4.559 4.740 0.004 0.000 0.267 785 N C -1.129 174.274 175.510 -0.177 0.000 1.087 785 N CA 0.781 53.717 53.050 -0.190 0.000 0.731 785 N CB -1.988 36.430 38.487 -0.115 0.000 0.886 785 N HN 0.212 nan 8.380 nan 0.000 0.547 786 Y N 0.065 120.362 120.300 -0.006 0.000 2.702 786 Y HA 0.085 4.638 4.550 0.004 0.000 0.336 786 Y C 1.804 177.698 175.900 -0.009 0.000 1.235 786 Y CA 0.121 58.223 58.100 0.004 0.000 1.492 786 Y CB 0.517 39.001 38.460 0.040 0.000 1.308 786 Y HN 0.211 nan 8.280 nan 0.000 0.589 787 I N 5.743 126.394 120.570 0.134 0.000 2.359 787 I HA 0.228 4.400 4.170 0.004 0.000 0.294 787 I C -1.986 174.132 176.117 0.001 0.000 0.987 787 I CA -2.318 59.011 61.300 0.050 0.000 1.225 787 I CB 1.377 39.401 38.000 0.040 0.000 1.366 787 I HN 0.402 nan 8.210 nan 0.000 0.466 788 P HA 0.082 nan 4.420 nan 0.000 0.265 788 P C 0.297 177.499 177.300 -0.164 0.000 1.193 788 P CA -0.251 62.786 63.100 -0.105 0.000 0.765 788 P CB 0.768 32.426 31.700 -0.070 0.000 0.823 789 R N 2.383 122.672 120.500 -0.352 0.000 2.174 789 R HA -0.203 4.140 4.340 0.004 0.000 0.253 789 R C 2.252 178.409 176.300 -0.238 0.000 1.165 789 R CA 2.515 58.284 56.100 -0.551 0.000 0.984 789 R CB -0.878 28.755 30.300 -1.112 0.000 0.873 789 R HN 0.669 nan 8.270 nan 0.000 0.456 790 S N -0.993 114.629 115.700 -0.129 0.000 2.489 790 S HA -0.032 4.440 4.470 0.004 0.000 0.228 790 S C 1.306 175.939 174.600 0.054 0.000 0.995 790 S CA 0.412 58.645 58.200 0.055 0.000 0.934 790 S CB 0.191 63.440 63.200 0.081 0.000 0.771 790 S HN 0.234 nan 8.310 nan 0.000 0.522 791 Q N 0.674 120.488 119.800 0.024 0.000 2.247 791 Q HA 0.280 4.622 4.340 0.004 0.000 0.204 791 Q C -0.274 175.761 176.000 0.058 0.000 0.872 791 Q CA 0.093 55.918 55.803 0.036 0.000 0.951 791 Q CB 0.460 29.210 28.738 0.021 0.000 1.099 791 Q HN 0.596 nan 8.270 nan 0.000 0.501 792 R N 0.686 121.242 120.500 0.093 0.000 2.265 792 R HA 0.333 4.676 4.340 0.004 0.000 0.328 792 R C 0.875 177.266 176.300 0.151 0.000 0.969 792 R CA -0.320 55.873 56.100 0.154 0.000 0.832 792 R CB 0.990 31.454 30.300 0.273 0.000 1.139 792 R HN 0.057 nan 8.270 nan 0.000 0.457 793 R N 1.788 122.344 120.500 0.094 0.000 2.133 793 R HA -0.222 4.121 4.340 0.004 0.000 0.247 793 R C 1.628 177.952 176.300 0.041 0.000 1.151 793 R CA 1.791 57.920 56.100 0.048 0.000 0.971 793 R CB -0.064 30.268 30.300 0.054 0.000 0.866 793 R HN 0.659 nan 8.270 nan 0.000 0.447 794 E N 0.594 120.851 120.200 0.095 0.000 2.358 794 E HA -0.137 4.215 4.350 0.004 0.000 0.195 794 E C -0.149 176.480 176.600 0.048 0.000 1.010 794 E CA 0.466 56.903 56.400 0.062 0.000 0.856 794 E CB -0.037 29.628 29.700 -0.058 0.000 0.795 794 E HN 0.321 nan 8.360 nan 0.000 0.504 795 W N 1.348 122.726 121.300 0.129 0.000 2.338 795 W HA 0.335 4.996 4.660 0.002 0.000 0.307 795 W C -0.262 176.386 176.519 0.215 0.000 1.167 795 W CA -0.328 57.167 57.345 0.251 0.000 1.208 795 W CB 0.765 30.300 29.460 0.125 0.000 1.228 795 W HN 0.009 nan 8.180 nan 0.000 0.499 796 H N 0.680 120.077 119.070 0.546 0.000 2.637 796 H HA 0.428 4.987 4.556 0.005 0.000 0.363 796 H C -0.667 174.752 175.328 0.152 0.000 1.131 796 H CA -0.986 55.243 56.048 0.301 0.000 1.183 796 H CB 1.377 31.243 29.762 0.173 0.000 1.637 796 H HN 0.047 nan 8.280 nan 0.000 0.531 797 V N 3.940 123.856 119.914 0.002 0.000 2.405 797 V HA 0.133 4.255 4.120 0.004 0.000 0.264 797 V C -0.212 175.912 176.094 0.051 0.000 1.048 797 V CA -0.306 61.889 62.300 -0.176 0.000 0.966 797 V CB 0.456 32.128 31.823 -0.252 0.000 1.015 797 V HN 0.469 nan 8.190 nan 0.000 0.477 798 V N 4.773 124.774 119.914 0.145 0.000 2.357 798 V HA 0.537 4.660 4.120 0.004 0.000 0.284 798 V C 0.869 177.027 176.094 0.107 0.000 1.018 798 V CA -0.512 61.858 62.300 0.118 0.000 0.841 798 V CB 1.577 33.434 31.823 0.058 0.000 0.991 798 V HN 0.909 nan 8.190 nan 0.000 0.437 799 G N 3.899 112.722 108.800 0.039 0.000 2.361 799 G HA2 0.430 4.392 3.960 0.004 0.000 0.260 799 G HA3 0.430 4.392 3.960 0.004 0.000 0.260 799 G C 0.461 175.380 174.900 0.032 0.000 1.261 799 G CA -0.210 44.913 45.100 0.037 0.000 0.897 799 G HN 0.741 nan 8.290 nan 0.000 0.499 800 L N 1.690 122.971 121.223 0.096 0.000 2.575 800 L HA 0.399 4.741 4.340 0.004 0.000 0.228 800 L C 0.123 177.030 176.870 0.062 0.000 1.075 800 L CA 0.089 54.981 54.840 0.086 0.000 0.867 800 L CB 0.292 42.454 42.059 0.171 0.000 1.097 800 L HN 0.400 nan 8.230 nan 0.000 0.485 801 L N 0.005 121.304 121.223 0.127 0.000 2.526 801 L HA 0.805 5.147 4.340 0.004 0.000 0.263 801 L C -0.475 176.532 176.870 0.228 0.000 0.943 801 L CA 0.234 55.165 54.840 0.152 0.000 0.859 801 L CB 1.780 43.945 42.059 0.177 0.000 1.313 801 L HN 0.092 nan 8.230 nan 0.000 0.406 802 G N 3.256 112.131 108.800 0.126 0.000 2.343 802 G HA2 -0.005 3.957 3.960 0.004 0.000 0.562 802 G HA3 -0.005 3.957 3.960 0.004 0.000 0.562 802 G C -1.480 173.431 174.900 0.018 0.000 1.269 802 G CA -0.704 44.469 45.100 0.121 0.000 1.011 802 G HN 0.728 nan 8.290 nan 0.000 0.498 803 Q N -0.195 119.610 119.800 0.008 0.000 2.307 803 Q HA 0.597 4.940 4.340 0.004 0.000 0.259 803 Q C -0.050 175.927 176.000 -0.039 0.000 0.998 803 Q CA 0.381 56.174 55.803 -0.016 0.000 0.923 803 Q CB 0.933 29.666 28.738 -0.008 0.000 1.196 803 Q HN 0.460 nan 8.270 nan 0.000 0.416 804 I N 1.323 121.864 120.570 -0.049 0.000 2.647 804 I HA 0.484 4.657 4.170 0.004 0.000 0.295 804 I C -0.488 175.603 176.117 -0.043 0.000 1.078 804 I CA -1.132 60.134 61.300 -0.056 0.000 1.048 804 I CB 2.035 39.988 38.000 -0.078 0.000 1.239 804 I HN 0.537 nan 8.210 nan 0.000 0.421 805 A N 5.646 128.444 122.820 -0.037 0.000 2.409 805 A HA 0.690 5.013 4.320 0.004 0.000 0.262 805 A C -0.497 177.067 177.584 -0.034 0.000 1.113 805 A CA -0.184 51.838 52.037 -0.025 0.000 0.790 805 A CB 0.439 19.428 19.000 -0.020 0.000 1.046 805 A HN 0.457 nan 8.150 nan 0.000 0.496 806 V N 3.554 123.455 119.914 -0.022 0.000 2.709 806 V HA 0.358 4.481 4.120 0.004 0.000 0.308 806 V C 0.179 176.252 176.094 -0.036 0.000 1.062 806 V CA -0.838 61.441 62.300 -0.034 0.000 0.901 806 V CB 1.928 33.751 31.823 0.001 0.000 1.003 806 V HN 1.007 nan 8.190 nan 0.000 0.425 807 R N 3.902 124.326 120.500 -0.126 0.000 2.489 807 R HA 0.527 4.870 4.340 0.004 0.000 0.287 807 R C -0.299 176.002 176.300 0.002 0.000 1.053 807 R CA 0.092 56.116 56.100 -0.126 0.000 1.036 807 R CB 0.450 30.465 30.300 -0.476 0.000 0.966 807 R HN 0.770 nan 8.270 nan 0.000 0.432 808 I N -1.239 119.404 120.570 0.122 0.000 2.785 808 I HA 0.479 4.652 4.170 0.004 0.000 0.302 808 I C -0.547 175.701 176.117 0.218 0.000 1.069 808 I CA -1.314 60.066 61.300 0.134 0.000 1.045 808 I CB 2.184 40.253 38.000 0.116 0.000 1.236 808 I HN 0.494 nan 8.210 nan 0.000 0.429 809 D N 3.004 123.475 120.400 0.119 0.000 2.511 809 D HA 0.104 4.746 4.640 0.004 0.000 0.276 809 D C 0.766 176.946 176.300 -0.199 0.000 1.220 809 D CA -0.272 53.737 54.000 0.015 0.000 1.077 809 D CB 0.396 41.176 40.800 -0.035 0.000 1.126 809 D HN 0.722 nan 8.370 nan 0.000 0.583 810 E N -0.988 118.861 120.200 -0.586 0.000 2.427 810 E HA -0.127 4.225 4.350 0.004 0.000 0.196 810 E C 1.192 177.655 176.600 -0.230 0.000 1.028 810 E CA 1.149 57.215 56.400 -0.557 0.000 0.864 810 E CB -0.708 28.529 29.700 -0.771 0.000 0.813 810 E HN 0.584 nan 8.360 nan 0.000 0.514 811 T N -1.454 113.001 114.554 -0.164 0.000 3.065 811 T HA 0.168 4.520 4.350 0.004 0.000 0.252 811 T C 0.918 175.576 174.700 -0.070 0.000 1.099 811 T CA -0.229 61.809 62.100 -0.105 0.000 1.063 811 T CB -0.054 68.761 68.868 -0.090 0.000 0.948 811 T HN -0.060 nan 8.240 nan 0.000 0.506 812 V N 2.136 122.027 119.914 -0.040 0.000 2.614 812 V HA 0.365 4.488 4.120 0.004 0.000 0.291 812 V C -0.034 176.067 176.094 0.010 0.000 1.049 812 V CA -0.264 62.037 62.300 0.001 0.000 1.038 812 V CB 0.734 32.579 31.823 0.037 0.000 0.980 812 V HN 0.426 nan 8.190 nan 0.000 0.481 813 K N 3.345 123.763 120.400 0.030 0.000 2.371 813 K HA 0.412 4.735 4.320 0.004 0.000 0.251 813 K C -0.542 176.153 176.600 0.157 0.000 0.934 813 K CA -0.724 55.602 56.287 0.066 0.000 0.798 813 K CB 2.117 34.611 32.500 -0.010 0.000 1.204 813 K HN 0.693 nan 8.250 nan 0.000 0.427 814 Q N 0.760 120.637 119.800 0.129 0.000 2.283 814 Q HA 0.027 4.370 4.340 0.004 0.000 0.301 814 Q C 0.629 176.707 176.000 0.132 0.000 1.063 814 Q CA 1.762 57.632 55.803 0.111 0.000 0.952 814 Q CB 0.171 28.953 28.738 0.072 0.000 1.166 814 Q HN 0.883 nan 8.270 nan 0.000 0.381 815 G N 2.703 111.533 108.800 0.051 0.000 2.179 815 G HA2 -0.234 3.729 3.960 0.004 0.000 0.260 815 G HA3 -0.234 3.729 3.960 0.004 0.000 0.260 815 G C -0.068 174.690 174.900 -0.237 0.000 0.977 815 G CA 0.269 45.322 45.100 -0.078 0.000 0.641 815 G HN 0.800 nan 8.290 nan 0.000 0.533 816 H N -0.182 118.904 119.070 0.026 0.000 2.713 816 H HA 0.698 5.256 4.556 0.004 0.000 0.340 816 H C 0.099 175.445 175.328 0.030 0.000 1.271 816 H CA 0.064 56.125 56.048 0.021 0.000 1.306 816 H CB 1.653 31.422 29.762 0.011 0.000 1.839 816 H HN 0.208 nan 8.280 nan 0.000 0.627 817 S N 0.180 115.969 115.700 0.148 0.000 2.719 817 S HA 0.525 4.998 4.470 0.004 0.000 0.285 817 S C 0.287 174.926 174.600 0.065 0.000 1.137 817 S CA -0.735 57.511 58.200 0.077 0.000 1.012 817 S CB 0.856 64.058 63.200 0.003 0.000 1.134 817 S HN 0.508 nan 8.310 nan 0.000 0.544 818 I N -1.161 119.423 120.570 0.024 0.000 2.934 818 I HA 0.774 4.947 4.170 0.004 0.000 0.306 818 I C -1.103 174.993 176.117 -0.035 0.000 1.110 818 I CA -0.824 60.493 61.300 0.029 0.000 1.019 818 I CB 2.193 40.256 38.000 0.104 0.000 1.227 818 I HN 0.404 nan 8.210 nan 0.000 0.434 819 D N 2.038 122.430 120.400 -0.012 0.000 2.654 819 D HA 0.837 5.479 4.640 0.004 0.000 0.255 819 D C -1.318 174.992 176.300 0.017 0.000 1.101 819 D CA -0.490 53.496 54.000 -0.023 0.000 1.116 819 D CB 2.411 43.194 40.800 -0.028 0.000 1.348 819 D HN 0.952 nan 8.370 nan 0.000 0.609 820 A N -0.045 122.787 122.820 0.019 0.000 2.386 820 A HA 0.672 4.994 4.320 0.004 0.000 0.311 820 A C -1.459 176.145 177.584 0.033 0.000 1.068 820 A CA -0.556 51.506 52.037 0.042 0.000 0.743 820 A CB 1.615 20.648 19.000 0.056 0.000 1.258 820 A HN 0.281 nan 8.150 nan 0.000 0.429 821 V N 1.359 121.301 119.914 0.047 0.000 2.482 821 V HA 0.583 4.706 4.120 0.004 0.000 0.295 821 V C 0.972 177.105 176.094 0.065 0.000 1.026 821 V CA 0.363 62.688 62.300 0.042 0.000 0.856 821 V CB 1.022 32.866 31.823 0.035 0.000 1.001 821 V HN 2.115 nan 8.190 nan 0.000 0.424 822 G N 3.547 112.374 108.800 0.046 0.000 2.283 822 G HA2 0.030 3.992 3.960 0.004 0.000 0.280 822 G HA3 0.030 3.992 3.960 0.004 0.000 0.280 822 G C 1.241 176.201 174.900 0.100 0.000 1.029 822 G CA 0.931 46.057 45.100 0.042 0.000 0.840 822 G HN 2.369 nan 8.290 nan 0.000 0.505 823 G N -3.283 105.587 108.800 0.116 0.000 2.184 823 G HA2 -0.071 3.891 3.960 0.004 0.000 0.264 823 G HA3 -0.071 3.891 3.960 0.004 0.000 0.264 823 G C 0.443 175.506 174.900 0.272 0.000 0.975 823 G CA 0.647 45.883 45.100 0.226 0.000 0.642 823 G HN 1.659 nan 8.290 nan 0.000 0.536 824 V N 1.380 121.407 119.914 0.188 0.000 2.427 824 V HA 0.742 4.865 4.120 0.004 0.000 0.286 824 V C 0.996 177.134 176.094 0.074 0.000 1.034 824 V CA -0.405 61.950 62.300 0.092 0.000 0.893 824 V CB 1.435 33.322 31.823 0.105 0.000 0.982 824 V HN 1.093 nan 8.190 nan 0.000 0.452 825 A N 3.754 126.609 122.820 0.059 0.000 2.511 825 A HA 0.507 4.829 4.320 0.004 0.000 0.242 825 A C 0.357 177.971 177.584 0.049 0.000 1.069 825 A CA 0.421 52.498 52.037 0.065 0.000 0.763 825 A CB 0.351 19.396 19.000 0.075 0.000 1.001 825 A HN 0.833 nan 8.150 nan 0.000 0.498 826 T N 0.468 115.042 114.554 0.034 0.000 2.916 826 T HA 0.434 4.786 4.350 0.004 0.000 0.292 826 T C -0.520 174.183 174.700 0.004 0.000 1.064 826 T CA -0.476 61.630 62.100 0.009 0.000 1.011 826 T CB 1.110 69.978 68.868 0.000 0.000 1.152 826 T HN 0.780 nan 8.240 nan 0.000 0.510 827 D N 0.371 120.761 120.400 -0.016 0.000 2.533 827 D HA 0.469 5.111 4.640 0.004 0.000 0.236 827 D C 0.457 176.748 176.300 -0.015 0.000 1.137 827 D CA 1.588 55.576 54.000 -0.019 0.000 0.867 827 D CB 0.157 40.922 40.800 -0.058 0.000 1.170 827 D HN 0.834 nan 8.370 nan 0.000 0.474 828 G N 2.207 111.005 108.800 -0.003 0.000 2.510 828 G HA2 0.137 4.099 3.960 0.004 0.000 0.277 828 G HA3 0.137 4.099 3.960 0.004 0.000 0.277 828 G C -0.484 174.404 174.900 -0.019 0.000 1.223 828 G CA -0.429 44.660 45.100 -0.018 0.000 0.887 828 G HN 0.400 nan 8.290 nan 0.000 0.485 829 D N 0.298 120.661 120.400 -0.062 0.000 2.407 829 D HA 0.159 4.802 4.640 0.004 0.000 0.208 829 D C 0.179 176.387 176.300 -0.153 0.000 1.083 829 D CA 0.076 54.030 54.000 -0.076 0.000 0.844 829 D CB 0.353 41.109 40.800 -0.072 0.000 0.967 829 D HN 0.206 nan 8.370 nan 0.000 0.506 830 N N 1.060 119.596 118.700 -0.273 0.000 2.479 830 N HA 0.280 5.023 4.740 0.004 0.000 0.285 830 N C 0.449 175.678 175.510 -0.469 0.000 1.075 830 N CA -0.127 52.544 53.050 -0.632 0.000 0.967 830 N CB 1.532 39.304 38.487 -1.192 0.000 1.137 830 N HN -0.040 nan 8.380 nan 0.000 0.472 831 F N -0.728 119.235 119.950 0.021 0.000 2.183 831 F HA -0.316 4.214 4.527 0.005 0.000 0.318 831 F C -0.062 175.750 175.800 0.021 0.000 0.129 831 F CA -0.251 57.763 58.000 0.022 0.000 0.912 831 F CB -0.574 38.441 39.000 0.025 0.000 4.135 831 F HN 0.343 nan 8.300 nan 0.000 0.137 832 I N 0.619 121.341 120.570 0.253 0.000 2.548 832 I HA 0.342 4.515 4.170 0.004 0.000 0.287 832 I C -0.987 175.201 176.117 0.117 0.000 1.103 832 I CA -0.870 60.508 61.300 0.130 0.000 1.049 832 I CB 1.824 39.873 38.000 0.082 0.000 1.232 832 I HN 0.305 nan 8.210 nan 0.000 0.429 833 V N 6.601 126.577 119.914 0.103 0.000 2.446 833 V HA 0.041 4.163 4.120 0.004 0.000 0.276 833 V C 1.040 177.171 176.094 0.061 0.000 1.030 833 V CA 0.388 62.741 62.300 0.089 0.000 1.033 833 V CB 0.881 32.764 31.823 0.099 0.000 0.993 833 V HN 0.851 nan 8.190 nan 0.000 0.477 834 Q N 3.217 123.046 119.800 0.049 0.000 2.033 834 Q HA 0.010 4.352 4.340 0.004 0.000 0.196 834 Q C 0.649 176.669 176.000 0.033 0.000 0.970 834 Q CA 1.379 57.203 55.803 0.035 0.000 0.828 834 Q CB 0.405 29.159 28.738 0.027 0.000 0.895 834 Q HN 0.952 nan 8.270 nan 0.000 0.440 835 E N -0.974 119.247 120.200 0.034 0.000 2.388 835 E HA 0.257 4.610 4.350 0.004 0.000 0.282 835 E C -1.409 175.212 176.600 0.035 0.000 1.026 835 E CA -0.456 55.963 56.400 0.033 0.000 0.820 835 E CB 0.685 30.399 29.700 0.023 0.000 1.226 835 E HN 0.028 nan 8.360 nan 0.000 0.432 836 I N 3.527 124.120 120.570 0.038 0.000 2.322 836 I HA 0.127 4.299 4.170 0.004 0.000 0.292 836 I C 1.213 177.347 176.117 0.029 0.000 1.060 836 I CA -0.150 61.174 61.300 0.040 0.000 1.309 836 I CB 1.119 39.147 38.000 0.047 0.000 1.415 836 I HN 0.801 nan 8.210 nan 0.000 0.492 837 T N -0.016 114.553 114.554 0.026 0.000 3.044 837 T HA 0.045 4.398 4.350 0.004 0.000 0.255 837 T C 0.818 175.524 174.700 0.009 0.000 1.073 837 T CA 0.365 62.474 62.100 0.015 0.000 1.125 837 T CB 0.064 68.939 68.868 0.012 0.000 0.908 837 T HN 0.466 nan 8.240 nan 0.000 0.480 838 T N 3.914 118.476 114.554 0.013 0.000 2.934 838 T HA 0.482 4.835 4.350 0.004 0.000 0.328 838 T C -2.934 171.764 174.700 -0.003 0.000 1.068 838 T CA -1.248 60.847 62.100 -0.008 0.000 1.018 838 T CB 1.746 70.602 68.868 -0.021 0.000 1.009 838 T HN 0.058 nan 8.240 nan 0.000 0.471 839 P HA 0.044 nan 4.420 nan 0.000 0.267 839 P C -0.451 176.860 177.300 0.018 0.000 1.200 839 P CA -0.514 62.605 63.100 0.031 0.000 0.772 839 P CB 0.307 32.022 31.700 0.026 0.000 0.855 840 Y N 2.612 122.890 120.300 -0.037 0.000 2.810 840 Y HA 0.125 4.679 4.550 0.006 0.000 0.332 840 Y C 0.480 176.338 175.900 -0.070 0.000 1.243 840 Y CA 0.924 58.993 58.100 -0.052 0.000 1.537 840 Y CB -0.017 38.432 38.460 -0.018 0.000 1.265 840 Y HN 0.384 nan 8.280 nan 0.000 0.572 841 T N 2.765 116.866 114.554 -0.755 0.000 2.907 841 T HA 0.359 4.711 4.350 0.004 0.000 0.292 841 T C 0.521 174.804 174.700 -0.696 0.000 1.043 841 T CA -1.097 60.696 62.100 -0.512 0.000 1.003 841 T CB 1.983 70.666 68.868 -0.309 0.000 1.084 841 T HN 0.737 nan 8.240 nan 0.000 0.483 842 K N 0.607 120.844 120.400 -0.273 0.000 2.063 842 K HA -0.177 4.146 4.320 0.004 0.000 0.208 842 K C 2.143 178.643 176.600 -0.166 0.000 1.048 842 K CA 2.162 58.367 56.287 -0.136 0.000 0.928 842 K CB -0.157 32.334 32.500 -0.016 0.000 0.713 842 K HN 0.896 nan 8.250 nan 0.000 0.442 843 E N 1.049 121.147 120.200 -0.169 0.000 2.130 843 E HA -0.207 4.145 4.350 0.004 0.000 0.196 843 E C 1.552 178.050 176.600 -0.170 0.000 0.998 843 E CA 1.362 57.680 56.400 -0.137 0.000 0.806 843 E CB -0.009 29.619 29.700 -0.121 0.000 0.738 843 E HN 0.085 nan 8.360 nan 0.000 0.459 844 K N -0.800 119.417 120.400 -0.306 0.000 2.242 844 K HA 0.156 4.479 4.320 0.004 0.000 0.200 844 K C 1.541 178.005 176.600 -0.227 0.000 1.050 844 K CA 0.810 56.878 56.287 -0.366 0.000 0.981 844 K CB 0.450 32.480 32.500 -0.783 0.000 0.795 844 K HN 0.388 nan 8.250 nan 0.000 0.477 845 G N 1.640 110.253 108.800 -0.312 0.000 2.157 845 G HA2 -0.280 3.683 3.960 0.004 0.000 0.248 845 G HA3 -0.280 3.683 3.960 0.004 0.000 0.248 845 G C -0.078 174.905 174.900 0.138 0.000 0.979 845 G CA 0.927 46.000 45.100 -0.046 0.000 0.650 845 G HN 0.405 nan 8.290 nan 0.000 0.529 846 Y N -2.806 117.342 120.300 -0.254 0.000 2.713 846 Y HA 0.727 5.278 4.550 0.002 0.000 0.335 846 Y C 0.281 176.108 175.900 -0.121 0.000 1.222 846 Y CA -0.966 57.119 58.100 -0.026 0.000 1.061 846 Y CB 0.483 38.937 38.460 -0.011 0.000 1.314 846 Y HN 0.777 nan 8.280 nan 0.000 0.453 847 G N 0.059 108.979 108.800 0.201 0.000 3.042 847 G HA2 0.677 4.639 3.960 0.004 0.000 0.278 847 G HA3 0.677 4.639 3.960 0.004 0.000 0.278 847 G C -2.010 173.016 174.900 0.209 0.000 1.371 847 G CA -1.238 43.913 45.100 0.086 0.000 1.009 847 G HN 0.741 nan 8.290 nan 0.000 0.523 848 V N -0.198 119.787 119.914 0.119 0.000 2.638 848 V HA 0.783 4.906 4.120 0.004 0.000 0.306 848 V C 0.010 176.142 176.094 0.064 0.000 1.052 848 V CA -0.563 61.798 62.300 0.101 0.000 0.885 848 V CB 1.244 33.119 31.823 0.087 0.000 0.999 848 V HN 1.252 nan 8.190 nan 0.000 0.424 849 A N 4.624 127.477 122.820 0.054 0.000 2.413 849 A HA 0.903 5.226 4.320 0.004 0.000 0.307 849 A C -0.834 176.767 177.584 0.029 0.000 1.087 849 A CA -0.704 51.360 52.037 0.044 0.000 0.750 849 A CB 1.210 20.244 19.000 0.057 0.000 1.296 849 A HN 0.766 nan 8.150 nan 0.000 0.423 850 I N 1.685 122.269 120.570 0.023 0.000 2.416 850 I HA 0.336 4.509 4.170 0.004 0.000 0.288 850 I C -0.624 175.506 176.117 0.021 0.000 1.051 850 I CA -0.264 61.043 61.300 0.011 0.000 1.375 850 I CB 1.199 39.203 38.000 0.007 0.000 1.407 850 I HN 0.259 nan 8.210 nan 0.000 0.516 851 V N 7.194 127.113 119.914 0.008 0.000 2.604 851 V HA 0.271 4.394 4.120 0.004 0.000 0.305 851 V C -0.255 175.829 176.094 -0.018 0.000 1.043 851 V CA -0.802 61.511 62.300 0.021 0.000 0.888 851 V CB 2.101 33.943 31.823 0.033 0.000 0.995 851 V HN 0.410 nan 8.190 nan 0.000 0.429 852 L N 6.585 127.817 121.223 0.015 0.000 2.342 852 L HA 0.439 4.782 4.340 0.004 0.000 0.285 852 L C -0.241 176.595 176.870 -0.056 0.000 1.095 852 L CA 0.491 55.330 54.840 -0.001 0.000 0.843 852 L CB 0.862 42.946 42.059 0.040 0.000 1.201 852 L HN 0.460 nan 8.230 nan 0.000 0.445 853 V N 6.494 126.288 119.914 -0.199 0.000 2.407 853 V HA 0.504 4.627 4.120 0.004 0.000 0.278 853 V C 0.289 176.279 176.094 -0.173 0.000 1.037 853 V CA -0.541 61.464 62.300 -0.491 0.000 0.900 853 V CB 1.031 32.478 31.823 -0.626 0.000 0.983 853 V HN 0.774 nan 8.190 nan 0.000 0.459 854 K N 0.000 120.379 120.400 -0.036 0.000 2.780 854 K HA 0.000 4.323 4.320 0.004 0.000 0.191 854 K CA 0.000 56.331 56.287 0.073 0.000 0.838 854 K CB 0.000 32.557 32.500 0.095 0.000 1.064 854 K HN 0.000 nan 8.250 nan 0.000 0.543