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_B 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 0.000 176.100 176.300 -0.334 0.000 2.045 692 D CA 0.000 53.871 54.000 -0.215 0.000 0.868 692 D CB 0.000 40.760 40.800 -0.067 0.000 0.688 693 F N 0.584 120.544 119.950 0.017 0.000 2.415 693 F HA 0.697 5.194 4.527 -0.050 0.000 0.348 693 F C 0.825 176.647 175.800 0.038 0.000 1.119 693 F CA -0.239 57.780 58.000 0.032 0.000 1.069 693 F CB 1.900 40.920 39.000 0.033 0.000 1.124 693 F HN 0.637 nan 8.300 nan 0.000 0.472 694 A N 3.083 126.006 122.820 0.171 0.000 2.479 694 A HA 0.874 5.165 4.320 -0.050 0.000 0.296 694 A C -0.955 176.698 177.584 0.116 0.000 1.121 694 A CA -0.710 51.400 52.037 0.122 0.000 0.743 694 A CB 1.652 20.668 19.000 0.027 0.000 1.323 694 A HN 0.727 nan 8.150 nan 0.000 0.415 695 E N -0.622 119.671 120.200 0.155 0.000 2.416 695 E HA 0.402 4.722 4.350 -0.050 0.000 0.273 695 E C -1.782 174.869 176.600 0.085 0.000 0.935 695 E CA -0.564 55.884 56.400 0.079 0.000 0.784 695 E CB 1.841 31.561 29.700 0.034 0.000 1.301 695 E HN 0.596 nan 8.360 nan 0.000 0.454 696 Y N 0.558 120.913 120.300 0.091 0.000 2.319 696 Y HA 0.285 4.805 4.550 -0.050 0.000 0.328 696 Y C -0.316 175.706 175.900 0.203 0.000 1.133 696 Y CA 0.238 58.493 58.100 0.259 0.000 1.265 696 Y CB 0.534 39.117 38.460 0.205 0.000 1.218 696 Y HN 0.309 nan 8.280 nan 0.000 0.508 697 F N 0.832 121.135 119.950 0.588 0.000 2.588 697 F HA 0.328 4.826 4.527 -0.049 0.000 0.314 697 F C -0.209 175.587 175.800 -0.006 0.000 1.069 697 F CA -1.298 56.892 58.000 0.317 0.000 0.931 697 F CB 1.760 40.843 39.000 0.137 0.000 1.260 697 F HN 0.341 nan 8.300 nan 0.000 0.465 698 E N 0.970 120.962 120.200 -0.347 0.000 2.216 698 E HA 0.444 4.764 4.350 -0.050 0.000 0.279 698 E C -0.713 175.723 176.600 -0.273 0.000 0.997 698 E CA -0.594 55.368 56.400 -0.730 0.000 0.817 698 E CB 1.254 30.249 29.700 -1.175 0.000 1.096 698 E HN 0.656 nan 8.360 nan 0.000 0.393 699 S N 3.603 119.183 115.700 -0.200 0.000 2.585 699 S HA 0.017 4.457 4.470 -0.050 0.000 0.273 699 S C 1.031 175.544 174.600 -0.146 0.000 1.339 699 S CA -0.740 57.346 58.200 -0.190 0.000 1.028 699 S CB 1.236 64.334 63.200 -0.171 0.000 0.906 699 S HN 0.656 nan 8.310 nan 0.000 0.528 700 L N 2.732 123.879 121.223 -0.126 0.000 2.083 700 L HA 0.185 4.495 4.340 -0.050 0.000 0.209 700 L C 2.000 178.826 176.870 -0.073 0.000 1.083 700 L CA 2.340 57.125 54.840 -0.092 0.000 0.752 700 L CB -1.111 40.898 42.059 -0.083 0.000 0.899 700 L HN 0.969 nan 8.230 nan 0.000 0.433 701 G N -2.690 106.069 108.800 -0.069 0.000 3.277 701 G HA2 0.355 4.285 3.960 -0.050 0.000 0.243 701 G HA3 0.355 4.285 3.960 -0.050 0.000 0.243 701 G C 1.091 175.969 174.900 -0.035 0.000 1.107 701 G CA 0.287 45.358 45.100 -0.047 0.000 0.771 701 G HN 0.764 nan 8.290 nan 0.000 0.544 702 G N -0.564 108.210 108.800 -0.043 0.000 2.184 702 G HA2 -0.287 3.643 3.960 -0.050 0.000 0.264 702 G HA3 -0.287 3.643 3.960 -0.050 0.000 0.264 702 G C 0.361 175.273 174.900 0.020 0.000 0.975 702 G CA 0.562 45.647 45.100 -0.025 0.000 0.642 702 G HN 0.595 nan 8.290 nan 0.000 0.536 703 Q N -0.766 119.047 119.800 0.023 0.000 2.199 703 Q HA 0.596 4.906 4.340 -0.050 0.000 0.232 703 Q C 0.369 176.445 176.000 0.127 0.000 0.969 703 Q CA -0.794 55.036 55.803 0.045 0.000 0.925 703 Q CB 1.933 30.676 28.738 0.008 0.000 1.198 703 Q HN 0.149 nan 8.270 nan 0.000 0.494 704 V N 2.388 122.379 119.914 0.128 0.000 2.508 704 V HA 0.151 4.241 4.120 -0.050 0.000 0.281 704 V C 0.047 176.271 176.094 0.218 0.000 1.041 704 V CA 0.087 62.532 62.300 0.241 0.000 1.016 704 V CB 0.290 32.177 31.823 0.106 0.000 0.984 704 V HN 0.519 nan 8.190 nan 0.000 0.478 705 I N 4.784 125.576 120.570 0.370 0.000 2.331 705 I HA 0.330 4.470 4.170 -0.050 0.000 0.292 705 I C 0.505 176.758 176.117 0.227 0.000 0.998 705 I CA -0.604 60.744 61.300 0.080 0.000 1.267 705 I CB 1.057 38.961 38.000 -0.161 0.000 1.386 705 I HN 0.551 nan 8.210 nan 0.000 0.476 706 E N 3.993 124.337 120.200 0.240 0.000 2.392 706 E HA 0.133 4.453 4.350 -0.050 0.000 0.256 706 E C -0.017 176.728 176.600 0.243 0.000 1.145 706 E CA -0.144 56.410 56.400 0.257 0.000 0.929 706 E CB 0.439 30.294 29.700 0.260 0.000 0.998 706 E HN 0.464 nan 8.360 nan 0.000 0.442 707 T N 0.747 115.364 114.554 0.105 0.000 2.946 707 T HA 0.258 4.578 4.350 -0.050 0.000 0.312 707 T C 1.188 175.844 174.700 -0.074 0.000 1.066 707 T CA 1.067 63.187 62.100 0.033 0.000 1.138 707 T CB 0.215 69.084 68.868 0.001 0.000 1.014 707 T HN 0.682 nan 8.240 nan 0.000 0.544 708 G N 1.636 110.394 108.800 -0.069 0.000 2.195 708 G HA2 -0.234 3.696 3.960 -0.050 0.000 0.246 708 G HA3 -0.234 3.696 3.960 -0.050 0.000 0.246 708 G C -0.028 174.752 174.900 -0.199 0.000 0.984 708 G CA -0.381 44.623 45.100 -0.161 0.000 0.633 708 G HN 0.729 nan 8.290 nan 0.000 0.525 709 Y N 0.494 120.758 120.300 -0.060 0.000 2.319 709 Y HA 0.579 5.099 4.550 -0.050 0.000 0.328 709 Y C 1.343 177.215 175.900 -0.046 0.000 1.133 709 Y CA -0.757 57.309 58.100 -0.057 0.000 1.265 709 Y CB 0.783 39.204 38.460 -0.065 0.000 1.218 709 Y HN 0.117 nan 8.280 nan 0.000 0.508 710 L N 4.969 126.285 121.223 0.156 0.000 2.367 710 L HA 0.376 4.686 4.340 -0.050 0.000 0.275 710 L C -0.200 176.699 176.870 0.048 0.000 1.129 710 L CA -0.549 54.343 54.840 0.087 0.000 0.839 710 L CB 0.247 42.371 42.059 0.108 0.000 1.133 710 L HN 0.423 nan 8.230 nan 0.000 0.453 711 V N -0.286 119.621 119.914 -0.012 0.000 2.960 711 V HA 0.800 4.890 4.120 -0.050 0.000 0.315 711 V C -0.359 175.685 176.094 -0.084 0.000 1.087 711 V CA -0.464 61.791 62.300 -0.075 0.000 0.982 711 V CB 1.898 33.632 31.823 -0.148 0.000 1.039 711 V HN 0.732 nan 8.190 nan 0.000 0.437 712 T N 1.418 115.914 114.554 -0.098 0.000 2.858 712 T HA 0.713 5.034 4.350 -0.050 0.000 0.285 712 T C -1.035 173.598 174.700 -0.112 0.000 1.052 712 T CA -0.714 61.334 62.100 -0.087 0.000 1.009 712 T CB 1.547 70.386 68.868 -0.049 0.000 1.241 712 T HN 0.755 nan 8.240 nan 0.000 0.542 713 L N 2.300 123.475 121.223 -0.080 0.000 2.309 713 L HA 0.711 5.021 4.340 -0.050 0.000 0.282 713 L C -0.597 176.250 176.870 -0.038 0.000 1.036 713 L CA -0.609 54.197 54.840 -0.057 0.000 0.806 713 L CB 1.589 43.638 42.059 -0.017 0.000 1.220 713 L HN 0.642 nan 8.230 nan 0.000 0.429 714 E N 3.857 124.036 120.200 -0.036 0.000 2.274 714 E HA 0.254 4.574 4.350 -0.050 0.000 0.269 714 E C -1.022 175.565 176.600 -0.022 0.000 0.891 714 E CA -0.650 55.733 56.400 -0.029 0.000 0.784 714 E CB 0.878 30.554 29.700 -0.039 0.000 1.225 714 E HN 0.302 nan 8.360 nan 0.000 0.412 715 K N 3.462 123.854 120.400 -0.012 0.000 3.077 715 K HA -0.222 4.068 4.320 -0.050 0.000 0.264 715 K C 0.680 177.279 176.600 -0.003 0.000 1.008 715 K CA 1.045 57.328 56.287 -0.008 0.000 0.740 715 K CB -2.099 30.394 32.500 -0.013 0.000 1.273 715 K HN 1.272 nan 8.250 nan 0.000 0.477 716 G N -0.690 108.116 108.800 0.010 0.000 2.162 716 G HA2 -0.357 3.573 3.960 -0.050 0.000 0.260 716 G HA3 -0.357 3.573 3.960 -0.050 0.000 0.260 716 G C 0.021 174.950 174.900 0.049 0.000 0.976 716 G CA 1.105 46.225 45.100 0.032 0.000 0.655 716 G HN 0.432 nan 8.290 nan 0.000 0.533 717 K N -0.369 120.039 120.400 0.013 0.000 2.444 717 K HA 0.718 5.008 4.320 -0.050 0.000 0.252 717 K C 0.330 176.901 176.600 -0.048 0.000 0.993 717 K CA -0.932 55.345 56.287 -0.018 0.000 0.847 717 K CB 1.998 34.456 32.500 -0.070 0.000 1.340 717 K HN 0.386 nan 8.250 nan 0.000 0.446 718 I N -0.934 119.580 120.570 -0.093 0.000 2.488 718 I HA 0.588 4.728 4.170 -0.050 0.000 0.299 718 I C -0.401 175.612 176.117 -0.173 0.000 0.984 718 I CA -0.688 60.516 61.300 -0.160 0.000 1.250 718 I CB 1.337 39.197 38.000 -0.233 0.000 1.389 718 I HN 0.617 nan 8.210 nan 0.000 0.488 719 R N 2.889 123.295 120.500 -0.157 0.000 2.817 719 R HA 0.546 4.856 4.340 -0.050 0.000 0.268 719 R C -1.317 174.897 176.300 -0.143 0.000 1.027 719 R CA -1.214 54.793 56.100 -0.155 0.000 0.928 719 R CB 1.047 31.277 30.300 -0.118 0.000 1.228 719 R HN 0.492 nan 8.270 nan 0.000 0.469 720 K N 0.812 121.119 120.400 -0.156 0.000 2.489 720 K HA 0.183 4.473 4.320 -0.050 0.000 0.278 720 K C -0.014 176.544 176.600 -0.069 0.000 1.000 720 K CA 0.367 56.578 56.287 -0.126 0.000 1.012 720 K CB 0.707 33.090 32.500 -0.196 0.000 0.903 720 K HN 0.622 nan 8.250 nan 0.000 0.485 721 A N 3.588 126.392 122.820 -0.027 0.000 2.371 721 A HA 0.134 4.425 4.320 -0.050 0.000 0.257 721 A C -0.107 177.475 177.584 -0.002 0.000 1.089 721 A CA -0.317 51.713 52.037 -0.012 0.000 0.794 721 A CB 0.413 19.420 19.000 0.012 0.000 1.029 721 A HN 0.629 nan 8.150 nan 0.000 0.488 722 E N 0.652 120.847 120.200 -0.009 0.000 2.299 722 E HA 0.296 4.616 4.350 -0.050 0.000 0.260 722 E C -0.720 175.878 176.600 -0.004 0.000 0.944 722 E CA -1.016 55.381 56.400 -0.005 0.000 0.815 722 E CB 1.224 30.916 29.700 -0.013 0.000 1.252 722 E HN 0.615 nan 8.360 nan 0.000 0.418 723 K N -0.188 120.210 120.400 -0.004 0.000 2.451 723 K HA 0.164 4.454 4.320 -0.050 0.000 0.280 723 K C 0.847 177.438 176.600 -0.015 0.000 1.020 723 K CA 1.297 57.580 56.287 -0.008 0.000 1.008 723 K CB -0.077 32.419 32.500 -0.006 0.000 0.917 723 K HN 0.709 nan 8.250 nan 0.000 0.478 724 G N 2.619 111.405 108.800 -0.022 0.000 2.205 724 G HA2 -0.273 3.657 3.960 -0.050 0.000 0.261 724 G HA3 -0.273 3.657 3.960 -0.050 0.000 0.261 724 G C -0.208 174.676 174.900 -0.027 0.000 0.980 724 G CA 0.293 45.377 45.100 -0.027 0.000 0.632 724 G HN 0.661 nan 8.290 nan 0.000 0.533 725 E N 0.507 120.693 120.200 -0.022 0.000 2.349 725 E HA 0.406 4.726 4.350 -0.050 0.000 0.262 725 E C 0.129 176.716 176.600 -0.021 0.000 1.088 725 E CA -0.602 55.786 56.400 -0.020 0.000 0.899 725 E CB 0.737 30.426 29.700 -0.018 0.000 1.044 725 E HN 0.234 nan 8.360 nan 0.000 0.420 726 K N 1.852 122.242 120.400 -0.017 0.000 2.378 726 K HA 0.149 4.439 4.320 -0.050 0.000 0.288 726 K C -0.290 176.316 176.600 0.010 0.000 1.057 726 K CA 0.131 56.413 56.287 -0.009 0.000 0.971 726 K CB 0.105 32.603 32.500 -0.003 0.000 0.975 726 K HN 0.297 nan 8.250 nan 0.000 0.475 727 I N 5.530 126.124 120.570 0.041 0.000 2.337 727 I HA 0.023 4.163 4.170 -0.050 0.000 0.291 727 I C 1.504 177.710 176.117 0.149 0.000 1.046 727 I CA -0.088 61.278 61.300 0.110 0.000 1.324 727 I CB 0.643 38.777 38.000 0.224 0.000 1.409 727 I HN 0.645 nan 8.210 nan 0.000 0.494 728 I N 2.920 123.512 120.570 0.038 0.000 3.427 728 I HA 0.526 4.667 4.170 -0.050 0.000 0.288 728 I C 0.883 176.985 176.117 -0.025 0.000 1.249 728 I CA 0.193 61.492 61.300 -0.001 0.000 1.421 728 I CB 0.115 38.045 38.000 -0.117 0.000 1.086 728 I HN 0.627 nan 8.210 nan 0.000 0.448 729 G N 0.301 109.076 108.800 -0.042 0.000 2.323 729 G HA2 0.433 4.363 3.960 -0.050 0.000 0.291 729 G HA3 0.433 4.363 3.960 -0.050 0.000 0.291 729 G C -1.724 173.132 174.900 -0.072 0.000 1.278 729 G CA -0.159 44.891 45.100 -0.083 0.000 0.860 729 G HN 0.005 nan 8.290 nan 0.000 0.504 730 V N 0.835 120.709 119.914 -0.066 0.000 2.841 730 V HA 0.477 4.567 4.120 -0.050 0.000 0.310 730 V C -0.104 175.987 176.094 -0.005 0.000 1.090 730 V CA -0.981 61.299 62.300 -0.033 0.000 0.930 730 V CB 1.831 33.622 31.823 -0.053 0.000 1.014 730 V HN 0.715 nan 8.190 nan 0.000 0.425 731 I N 2.971 123.560 120.570 0.031 0.000 2.668 731 I HA 0.214 4.354 4.170 -0.050 0.000 0.285 731 I C 0.636 176.777 176.117 0.040 0.000 1.168 731 I CA 1.074 62.417 61.300 0.071 0.000 1.424 731 I CB 0.623 38.705 38.000 0.136 0.000 1.377 731 I HN 0.735 nan 8.210 nan 0.000 0.560 732 S N 5.099 120.820 115.700 0.034 0.000 2.526 732 S HA 0.437 4.877 4.470 -0.050 0.000 0.293 732 S C 0.465 175.062 174.600 -0.005 0.000 1.092 732 S CA -0.559 57.642 58.200 0.000 0.000 0.980 732 S CB 1.442 64.632 63.200 -0.016 0.000 1.048 732 S HN 0.637 nan 8.310 nan 0.000 0.483 733 E N 1.251 121.442 120.200 -0.016 0.000 2.526 733 E HA 0.068 4.388 4.350 -0.050 0.000 0.208 733 E C 0.743 177.317 176.600 -0.043 0.000 0.997 733 E CA 0.318 56.704 56.400 -0.023 0.000 0.961 733 E CB 0.551 30.242 29.700 -0.015 0.000 1.030 733 E HN 0.791 nan 8.360 nan 0.000 0.483 734 T N -2.657 111.867 114.554 -0.051 0.000 3.054 734 T HA 0.354 4.674 4.350 -0.050 0.000 0.255 734 T C 1.764 176.410 174.700 -0.090 0.000 1.035 734 T CA 0.288 62.349 62.100 -0.066 0.000 0.941 734 T CB 0.606 69.439 68.868 -0.058 0.000 1.026 734 T HN 0.051 nan 8.240 nan 0.000 0.533 735 A N 1.650 124.416 122.820 -0.089 0.000 1.933 735 A HA 0.421 4.711 4.320 -0.050 0.000 0.218 735 A C 2.277 179.790 177.584 -0.119 0.000 1.175 735 A CA 1.787 53.761 52.037 -0.105 0.000 0.628 735 A CB -1.342 17.611 19.000 -0.079 0.000 0.814 735 A HN 1.295 nan 8.150 nan 0.000 0.444 736 G N -1.568 107.150 108.800 -0.136 0.000 4.951 736 G HA2 -0.272 3.658 3.960 -0.050 0.000 0.295 736 G HA3 -0.272 3.658 3.960 -0.050 0.000 0.295 736 G C 0.087 174.810 174.900 -0.296 0.000 1.540 736 G CA 0.282 45.252 45.100 -0.217 0.000 1.044 736 G HN 0.589 nan 8.290 nan 0.000 0.731 737 F N 1.435 121.348 119.950 -0.062 0.000 2.394 737 F HA 0.666 5.163 4.527 -0.049 0.000 0.340 737 F C 0.626 176.403 175.800 -0.039 0.000 1.105 737 F CA -0.545 57.436 58.000 -0.032 0.000 1.124 737 F CB 2.103 41.095 39.000 -0.015 0.000 1.145 737 F HN 0.270 nan 8.300 nan 0.000 0.505 738 V N 4.852 124.860 119.914 0.157 0.000 2.735 738 V HA 0.395 4.486 4.120 -0.050 0.000 0.310 738 V C -0.676 175.474 176.094 0.093 0.000 1.061 738 V CA -0.907 61.410 62.300 0.027 0.000 0.913 738 V CB 2.160 33.851 31.823 -0.220 0.000 1.005 738 V HN 0.495 nan 8.190 nan 0.000 0.428 739 L N 2.970 124.237 121.223 0.073 0.000 2.344 739 L HA 0.781 5.091 4.340 -0.050 0.000 0.272 739 L C 0.913 177.843 176.870 0.099 0.000 1.035 739 L CA 0.891 55.780 54.840 0.082 0.000 0.807 739 L CB 1.227 43.323 42.059 0.061 0.000 1.237 739 L HN 1.031 nan 8.230 nan 0.000 0.442 740 G N 3.105 111.928 108.800 0.039 0.000 2.167 740 G HA2 -0.200 3.730 3.960 -0.050 0.000 0.194 740 G HA3 -0.200 3.730 3.960 -0.050 0.000 0.194 740 G C 0.544 175.409 174.900 -0.059 0.000 1.027 740 G CA 0.361 45.440 45.100 -0.035 0.000 0.717 740 G HN 0.765 nan 8.290 nan 0.000 0.501 741 E N 0.165 120.330 120.200 -0.058 0.000 2.216 741 E HA 0.085 4.405 4.350 -0.050 0.000 0.192 741 E C 2.149 178.540 176.600 -0.349 0.000 0.988 741 E CA 1.243 57.498 56.400 -0.242 0.000 0.834 741 E CB 0.045 29.682 29.700 -0.104 0.000 0.772 741 E HN 0.804 nan 8.360 nan 0.000 0.479 742 S N -1.022 114.512 115.700 -0.277 0.000 2.937 742 S HA 0.321 4.761 4.470 -0.050 0.000 0.252 742 S C 0.502 174.905 174.600 -0.329 0.000 1.022 742 S CA -0.335 57.689 58.200 -0.294 0.000 1.079 742 S CB 0.449 63.511 63.200 -0.230 0.000 1.035 742 S HN 0.144 nan 8.310 nan 0.000 0.594 743 S N 1.078 116.550 115.700 -0.379 0.000 2.565 743 S HA 0.676 5.117 4.470 -0.050 0.000 0.274 743 S C 0.341 174.637 174.600 -0.507 0.000 1.309 743 S CA -0.750 57.094 58.200 -0.595 0.000 1.043 743 S CB -0.632 62.131 63.200 -0.729 0.000 0.939 743 S HN 0.727 nan 8.310 nan 0.000 0.504 744 F N -0.599 119.172 119.950 -0.300 0.000 3.039 744 F HA -0.202 4.295 4.527 -0.050 0.000 0.287 744 F C 0.428 175.906 175.800 -0.537 0.000 0.956 744 F CA 0.983 58.706 58.000 -0.461 0.000 0.971 744 F CB -1.805 37.013 39.000 -0.304 0.000 0.943 744 F HN 0.722 nan 8.300 nan 0.000 0.766 745 E N -1.052 118.887 120.200 -0.435 0.000 2.281 745 E HA 0.314 4.634 4.350 -0.050 0.000 0.266 745 E C -0.749 175.688 176.600 -0.272 0.000 0.893 745 E CA -0.970 55.234 56.400 -0.326 0.000 0.798 745 E CB 0.841 30.420 29.700 -0.201 0.000 1.245 745 E HN 0.242 nan 8.360 nan 0.000 0.410 746 W N 3.232 124.526 121.300 -0.010 0.000 2.237 746 W HA 0.236 4.867 4.660 -0.048 0.000 0.420 746 W C -0.168 176.329 176.519 -0.035 0.000 0.635 746 W CA -0.205 57.123 57.345 -0.029 0.000 2.255 746 W CB 0.069 29.521 29.460 -0.013 0.000 1.432 746 W HN 0.720 nan 8.180 nan 0.000 0.643 747 Q N -0.499 119.350 119.800 0.083 0.000 2.074 747 Q HA 0.227 4.537 4.340 -0.050 0.000 0.265 747 Q C 0.894 176.844 176.000 -0.084 0.000 0.855 747 Q CA -0.258 55.563 55.803 0.030 0.000 1.083 747 Q CB 1.187 29.945 28.738 0.034 0.000 1.260 747 Q HN 0.178 nan 8.270 nan 0.000 0.427 748 G N -0.665 108.071 108.800 -0.106 0.000 2.671 748 G HA2 0.497 4.427 3.960 -0.050 0.000 0.275 748 G HA3 0.497 4.427 3.960 -0.050 0.000 0.275 748 G C 0.626 175.362 174.900 -0.272 0.000 1.368 748 G CA 0.122 45.083 45.100 -0.232 0.000 1.044 748 G HN 0.209 nan 8.290 nan 0.000 0.543 749 A N -1.594 120.844 122.820 -0.637 0.000 1.968 749 A HA 0.383 4.673 4.320 -0.050 0.000 0.217 749 A C 0.865 178.201 177.584 -0.414 0.000 1.169 749 A CA 1.026 52.441 52.037 -1.036 0.000 0.638 749 A CB -0.267 17.849 19.000 -1.473 0.000 0.812 749 A HN 0.448 nan 8.150 nan 0.000 0.446 750 V N 0.273 120.018 119.914 -0.283 0.000 2.815 750 V HA 0.343 4.433 4.120 -0.050 0.000 0.314 750 V C -0.075 175.949 176.094 -0.116 0.000 1.064 750 V CA -0.791 61.401 62.300 -0.180 0.000 0.952 750 V CB 1.794 33.498 31.823 -0.198 0.000 1.020 750 V HN 0.390 nan 8.190 nan 0.000 0.439 751 L N 3.311 124.478 121.223 -0.093 0.000 2.426 751 L HA 0.376 4.686 4.340 -0.050 0.000 0.271 751 L C 0.162 177.005 176.870 -0.046 0.000 1.169 751 L CA 0.033 54.840 54.840 -0.055 0.000 0.836 751 L CB 0.497 42.514 42.059 -0.070 0.000 1.112 751 L HN 0.592 nan 8.230 nan 0.000 0.465 752 K N 1.689 122.123 120.400 0.055 0.000 2.259 752 K HA 0.307 4.598 4.320 -0.050 0.000 0.249 752 K C -0.550 176.098 176.600 0.080 0.000 0.942 752 K CA -0.866 55.503 56.287 0.136 0.000 0.816 752 K CB 1.564 34.274 32.500 0.351 0.000 1.155 752 K HN 0.577 nan 8.250 nan 0.000 0.428 753 N N 0.155 118.918 118.700 0.105 0.000 2.322 753 N HA -0.073 4.637 4.740 -0.050 0.000 0.270 753 N C 0.618 176.184 175.510 0.094 0.000 1.286 753 N CA -0.211 52.863 53.050 0.041 0.000 0.948 753 N CB 0.225 38.773 38.487 0.101 0.000 1.164 753 N HN 0.678 nan 8.380 nan 0.000 0.551 754 E N -1.443 118.681 120.200 -0.127 0.000 2.409 754 E HA -0.134 4.186 4.350 -0.050 0.000 0.198 754 E C 0.054 176.573 176.600 -0.135 0.000 1.024 754 E CA 0.911 57.185 56.400 -0.210 0.000 0.861 754 E CB -0.534 28.865 29.700 -0.503 0.000 0.788 754 E HN 0.580 nan 8.360 nan 0.000 0.521 755 F N 0.242 120.361 119.950 0.283 0.000 2.664 755 F HA 0.401 4.896 4.527 -0.053 0.000 0.303 755 F C 1.595 177.579 175.800 0.306 0.000 1.092 755 F CA 0.200 58.358 58.000 0.264 0.000 1.305 755 F CB 1.157 40.256 39.000 0.166 0.000 1.054 755 F HN 0.178 nan 8.300 nan 0.000 0.565 756 G N 0.193 109.265 108.800 0.453 0.000 2.176 756 G HA2 -0.188 3.742 3.960 -0.050 0.000 0.253 756 G HA3 -0.188 3.742 3.960 -0.050 0.000 0.253 756 G C 0.663 175.650 174.900 0.146 0.000 0.979 756 G CA -0.209 45.051 45.100 0.267 0.000 0.641 756 G HN 0.735 nan 8.290 nan 0.000 0.530 757 G N -0.421 108.500 108.800 0.201 0.000 2.420 757 G HA2 0.595 4.525 3.960 -0.050 0.000 0.284 757 G HA3 0.595 4.525 3.960 -0.050 0.000 0.284 757 G C 0.356 175.291 174.900 0.059 0.000 1.177 757 G CA -0.758 44.416 45.100 0.123 0.000 0.841 757 G HN 0.612 nan 8.290 nan 0.000 0.527 758 I N 1.085 121.643 120.570 -0.019 0.000 2.618 758 I HA 0.015 4.156 4.170 -0.050 0.000 0.284 758 I C 0.375 176.307 176.117 -0.308 0.000 1.146 758 I CA 0.277 61.450 61.300 -0.211 0.000 1.425 758 I CB 0.667 38.454 38.000 -0.354 0.000 1.383 758 I HN 0.183 nan 8.210 nan 0.000 0.562 759 I N 7.221 127.615 120.570 -0.293 0.000 2.371 759 I HA 0.145 4.285 4.170 -0.050 0.000 0.290 759 I C -0.662 175.220 176.117 -0.392 0.000 1.028 759 I CA -0.213 60.958 61.300 -0.215 0.000 1.345 759 I CB 0.245 38.181 38.000 -0.107 0.000 1.407 759 I HN 0.375 nan 8.210 nan 0.000 0.501 760 Y N 4.497 124.795 120.300 -0.003 0.000 2.341 760 Y HA 0.292 4.805 4.550 -0.062 0.000 0.337 760 Y C 0.424 176.303 175.900 -0.035 0.000 1.014 760 Y CA -0.715 57.375 58.100 -0.016 0.000 1.111 760 Y CB 1.272 39.726 38.460 -0.010 0.000 1.194 760 Y HN 0.512 nan 8.280 nan 0.000 0.462 761 E N 2.739 122.989 120.200 0.083 0.000 2.313 761 E HA 0.068 4.388 4.350 -0.050 0.000 0.276 761 E C -0.892 175.682 176.600 -0.044 0.000 1.031 761 E CA -0.485 55.916 56.400 0.002 0.000 0.857 761 E CB 0.754 30.431 29.700 -0.038 0.000 1.040 761 E HN 0.685 nan 8.360 nan 0.000 0.408 762 E N 3.572 123.728 120.200 -0.073 0.000 2.105 762 E HA 0.187 4.507 4.350 -0.050 0.000 0.285 762 E C -1.202 175.263 176.600 -0.225 0.000 1.055 762 E CA -0.575 55.742 56.400 -0.137 0.000 0.843 762 E CB 0.937 30.590 29.700 -0.078 0.000 1.067 762 E HN 0.266 nan 8.360 nan 0.000 0.398 763 V N 4.098 123.738 119.914 -0.456 0.000 2.481 763 V HA 0.289 4.379 4.120 -0.050 0.000 0.286 763 V C 0.179 176.036 176.094 -0.396 0.000 1.042 763 V CA -0.597 61.381 62.300 -0.537 0.000 0.928 763 V CB 1.750 32.979 31.823 -0.989 0.000 0.986 763 V HN 0.665 nan 8.190 nan 0.000 0.462 764 T N 3.175 117.635 114.554 -0.157 0.000 2.779 764 T HA 0.494 4.814 4.350 -0.050 0.000 0.280 764 T C 0.291 175.022 174.700 0.052 0.000 0.987 764 T CA -0.441 61.643 62.100 -0.027 0.000 0.966 764 T CB 1.411 70.267 68.868 -0.020 0.000 0.933 764 T HN 0.953 nan 8.240 nan 0.000 0.442 765 T N -0.420 114.210 114.554 0.127 0.000 2.824 765 T HA 0.289 4.609 4.350 -0.050 0.000 0.277 765 T C 1.408 176.150 174.700 0.070 0.000 0.975 765 T CA -0.736 61.441 62.100 0.128 0.000 0.966 765 T CB 1.032 69.993 68.868 0.155 0.000 1.054 765 T HN 0.714 nan 8.240 nan 0.000 0.533 766 E N 0.106 120.340 120.200 0.057 0.000 2.160 766 E HA -0.257 4.063 4.350 -0.050 0.000 0.195 766 E C 1.349 177.968 176.600 0.031 0.000 0.991 766 E CA 1.770 58.192 56.400 0.037 0.000 0.810 766 E CB -0.276 29.442 29.700 0.031 0.000 0.742 766 E HN 0.815 nan 8.360 nan 0.000 0.466 767 D N -0.990 119.431 120.400 0.035 0.000 2.149 767 D HA -0.023 4.588 4.640 -0.050 0.000 0.201 767 D C 1.178 177.496 176.300 0.029 0.000 0.972 767 D CA 2.126 56.143 54.000 0.028 0.000 0.835 767 D CB 0.160 40.975 40.800 0.025 0.000 0.966 767 D HN 0.379 nan 8.370 nan 0.000 0.476 768 G N -1.043 107.781 108.800 0.041 0.000 2.234 768 G HA2 -0.171 3.759 3.960 -0.050 0.000 0.153 768 G HA3 -0.171 3.759 3.960 -0.050 0.000 0.153 768 G C -0.042 174.889 174.900 0.052 0.000 1.013 768 G CA 0.020 45.143 45.100 0.038 0.000 0.712 768 G HN 0.241 nan 8.290 nan 0.000 0.491 769 V N 1.444 121.402 119.914 0.074 0.000 2.521 769 V HA 0.333 4.423 4.120 -0.050 0.000 0.286 769 V C 0.658 176.851 176.094 0.165 0.000 1.034 769 V CA 0.501 62.863 62.300 0.103 0.000 1.045 769 V CB 1.152 33.032 31.823 0.096 0.000 0.974 769 V HN 0.300 nan 8.190 nan 0.000 0.480 770 K N 5.860 126.341 120.400 0.135 0.000 2.206 770 K HA 0.688 4.978 4.320 -0.050 0.000 0.264 770 K C -0.729 175.988 176.600 0.196 0.000 0.967 770 K CA -0.269 56.082 56.287 0.106 0.000 0.844 770 K CB 1.493 34.008 32.500 0.025 0.000 1.099 770 K HN 0.616 nan 8.250 nan 0.000 0.441 771 F N -0.864 119.083 119.950 -0.006 0.000 2.643 771 F HA 0.546 5.081 4.527 0.013 0.000 0.314 771 F C -0.965 174.831 175.800 -0.005 0.000 1.096 771 F CA -1.403 56.589 58.000 -0.015 0.000 0.953 771 F CB 1.148 40.142 39.000 -0.011 0.000 1.345 771 F HN 0.060 nan 8.300 nan 0.000 0.468 772 K N 1.928 122.373 120.400 0.076 0.000 2.172 772 K HA 0.529 4.819 4.320 -0.050 0.000 0.276 772 K C -0.949 175.742 176.600 0.151 0.000 1.013 772 K CA -0.835 55.452 56.287 -0.000 0.000 0.913 772 K CB 1.999 34.410 32.500 -0.148 0.000 1.055 772 K HN 0.732 nan 8.250 nan 0.000 0.461 773 R N 3.520 124.114 120.500 0.156 0.000 2.538 773 R HA 0.288 4.598 4.340 -0.050 0.000 0.292 773 R C -2.739 173.688 176.300 0.210 0.000 1.008 773 R CA -1.860 54.370 56.100 0.218 0.000 0.896 773 R CB 1.647 32.014 30.300 0.111 0.000 1.187 773 R HN 0.368 nan 8.270 nan 0.000 0.440 774 P HA 0.004 nan 4.420 nan 0.000 0.269 774 P C -0.512 176.744 177.300 -0.073 0.000 1.209 774 P CA 0.066 63.101 63.100 -0.109 0.000 0.776 774 P CB 0.778 32.395 31.700 -0.138 0.000 0.876 775 L N 4.965 126.116 121.223 -0.121 0.000 2.331 775 L HA 0.281 4.591 4.340 -0.050 0.000 0.278 775 L C -1.656 175.176 176.870 -0.065 0.000 1.106 775 L CA -2.036 52.761 54.840 -0.071 0.000 0.824 775 L CB 0.614 42.629 42.059 -0.073 0.000 1.142 775 L HN 0.232 nan 8.230 nan 0.000 0.443 776 P HA 0.019 nan 4.420 nan 0.000 0.271 776 P C -1.056 176.245 177.300 0.001 0.000 1.216 776 P CA -0.406 62.690 63.100 -0.007 0.000 0.776 776 P CB 0.722 32.441 31.700 0.031 0.000 0.881 777 N N 3.860 122.569 118.700 0.014 0.000 2.420 777 N HA 0.164 4.874 4.740 -0.050 0.000 0.249 777 N C -1.680 173.895 175.510 0.107 0.000 1.033 777 N CA -2.423 50.654 53.050 0.045 0.000 0.944 777 N CB 0.261 38.769 38.487 0.036 0.000 1.113 777 N HN 0.117 nan 8.380 nan 0.000 0.502 778 P HA -0.102 nan 4.420 nan 0.000 0.217 778 P C 0.220 177.578 177.300 0.096 0.000 1.148 778 P CA 1.212 64.357 63.100 0.074 0.000 0.828 778 P CB 0.371 32.096 31.700 0.042 0.000 0.783 779 D N -1.315 119.150 120.400 0.108 0.000 2.097 779 D HA -0.122 4.488 4.640 -0.050 0.000 0.195 779 D C 0.595 177.000 176.300 0.174 0.000 0.989 779 D CA 0.597 54.669 54.000 0.121 0.000 0.827 779 D CB -0.913 39.958 40.800 0.118 0.000 0.966 779 D HN 0.138 nan 8.370 nan 0.000 0.456 780 F N 1.676 121.664 119.950 0.062 0.000 2.623 780 F HA 0.040 4.538 4.527 -0.050 0.000 0.383 780 F C 0.180 176.060 175.800 0.133 0.000 1.077 780 F CA -0.269 57.794 58.000 0.106 0.000 1.268 780 F CB 0.394 39.420 39.000 0.043 0.000 1.053 780 F HN -0.237 nan 8.300 nan 0.000 0.571 781 D N 8.410 128.471 120.400 -0.566 0.000 2.392 781 D HA 0.338 4.948 4.640 -0.050 0.000 0.228 781 D C -2.059 173.655 176.300 -0.976 0.000 1.074 781 D CA -2.527 51.139 54.000 -0.557 0.000 0.838 781 D CB 1.738 42.370 40.800 -0.281 0.000 1.067 781 D HN 0.223 nan 8.370 nan 0.000 0.511 782 P HA -0.002 nan 4.420 nan 0.000 0.225 782 P C 0.290 177.469 177.300 -0.202 0.000 1.148 782 P CA 0.620 63.474 63.100 -0.411 0.000 0.779 782 P CB 0.343 32.012 31.700 -0.051 0.000 0.780 783 N N -1.010 117.553 118.700 -0.228 0.000 2.214 783 N HA 0.056 4.767 4.740 -0.050 0.000 0.214 783 N C 0.280 175.675 175.510 -0.191 0.000 1.132 783 N CA 0.098 53.059 53.050 -0.149 0.000 0.856 783 N CB 0.593 39.015 38.487 -0.108 0.000 1.020 783 N HN 0.227 nan 8.380 nan 0.000 0.509 784 K N 0.950 121.170 120.400 -0.300 0.000 2.123 784 K HA 0.273 4.564 4.320 -0.050 0.000 0.259 784 K C -0.664 175.688 176.600 -0.413 0.000 0.960 784 K CA -0.520 55.517 56.287 -0.416 0.000 0.872 784 K CB 0.963 33.065 32.500 -0.662 0.000 1.079 784 K HN -0.153 nan 8.250 nan 0.000 0.440 785 N N 3.631 122.127 118.700 -0.341 0.000 2.589 785 N HA 0.122 4.832 4.740 -0.050 0.000 0.232 785 N C -1.219 174.158 175.510 -0.222 0.000 1.015 785 N CA -0.161 52.772 53.050 -0.197 0.000 0.931 785 N CB 0.351 38.778 38.487 -0.100 0.000 1.150 785 N HN 0.395 nan 8.380 nan 0.000 0.512 786 Y N 1.039 121.345 120.300 0.010 0.000 2.397 786 Y HA 0.210 4.730 4.550 -0.049 0.000 0.335 786 Y C 1.220 177.112 175.900 -0.013 0.000 1.213 786 Y CA -0.262 57.841 58.100 0.006 0.000 1.391 786 Y CB 0.849 39.326 38.460 0.029 0.000 1.293 786 Y HN 0.269 nan 8.280 nan 0.000 0.557 787 I N 6.050 126.699 120.570 0.131 0.000 2.325 787 I HA 0.209 4.350 4.170 -0.050 0.000 0.291 787 I C -1.977 174.140 176.117 0.000 0.000 1.019 787 I CA -2.009 59.321 61.300 0.049 0.000 1.302 787 I CB 0.575 38.597 38.000 0.037 0.000 1.401 787 I HN 0.400 nan 8.210 nan 0.000 0.485 788 P HA 0.234 nan 4.420 nan 0.000 0.276 788 P C 0.158 177.324 177.300 -0.224 0.000 1.252 788 P CA -0.582 62.433 63.100 -0.141 0.000 0.802 788 P CB 0.855 32.492 31.700 -0.104 0.000 1.035 789 R N 0.672 120.901 120.500 -0.451 0.000 2.127 789 R HA -0.081 4.229 4.340 -0.050 0.000 0.238 789 R C 2.001 178.104 176.300 -0.328 0.000 1.134 789 R CA 1.789 57.505 56.100 -0.641 0.000 0.975 789 R CB -1.468 28.047 30.300 -1.309 0.000 0.865 789 R HN 0.660 nan 8.270 nan 0.000 0.447 790 S N 0.634 116.193 115.700 -0.235 0.000 2.474 790 S HA -0.111 4.330 4.470 -0.050 0.000 0.235 790 S C 1.551 176.164 174.600 0.022 0.000 0.997 790 S CA 0.697 58.901 58.200 0.006 0.000 0.949 790 S CB -0.010 63.227 63.200 0.061 0.000 0.766 790 S HN 0.400 nan 8.310 nan 0.000 0.517 791 Q N 0.091 119.886 119.800 -0.010 0.000 2.282 791 Q HA 0.291 4.601 4.340 -0.050 0.000 0.206 791 Q C -0.166 175.857 176.000 0.037 0.000 0.878 791 Q CA -0.078 55.733 55.803 0.014 0.000 0.944 791 Q CB 0.477 29.217 28.738 0.004 0.000 1.100 791 Q HN 0.448 nan 8.270 nan 0.000 0.509 792 R N 0.263 120.804 120.500 0.068 0.000 2.338 792 R HA 0.332 4.642 4.340 -0.050 0.000 0.317 792 R C 0.568 176.948 176.300 0.132 0.000 0.968 792 R CA -0.336 55.846 56.100 0.135 0.000 0.849 792 R CB 1.045 31.504 30.300 0.265 0.000 1.128 792 R HN 0.050 nan 8.270 nan 0.000 0.448 793 R N 1.591 122.135 120.500 0.073 0.000 2.120 793 R HA -0.157 4.153 4.340 -0.050 0.000 0.234 793 R C 1.626 177.918 176.300 -0.014 0.000 1.123 793 R CA 1.450 57.558 56.100 0.014 0.000 0.975 793 R CB 0.127 30.440 30.300 0.022 0.000 0.866 793 R HN 0.654 nan 8.270 nan 0.000 0.446 794 E N 0.146 120.369 120.200 0.038 0.000 2.347 794 E HA -0.152 4.169 4.350 -0.050 0.000 0.196 794 E C -0.186 176.376 176.600 -0.064 0.000 1.008 794 E CA 0.520 56.911 56.400 -0.015 0.000 0.852 794 E CB -0.068 29.558 29.700 -0.123 0.000 0.783 794 E HN 0.262 nan 8.360 nan 0.000 0.505 795 W N 1.251 122.596 121.300 0.075 0.000 2.338 795 W HA 0.334 4.964 4.660 -0.049 0.000 0.307 795 W C -0.239 176.365 176.519 0.143 0.000 1.167 795 W CA -0.385 57.062 57.345 0.170 0.000 1.208 795 W CB 0.776 30.246 29.460 0.016 0.000 1.228 795 W HN 0.003 nan 8.180 nan 0.000 0.499 796 H N 0.726 120.122 119.070 0.545 0.000 2.600 796 H HA 0.409 4.935 4.556 -0.050 0.000 0.357 796 H C -0.635 174.884 175.328 0.319 0.000 1.106 796 H CA -0.949 55.318 56.048 0.365 0.000 1.193 796 H CB 1.368 31.255 29.762 0.207 0.000 1.594 796 H HN 0.051 nan 8.280 nan 0.000 0.526 797 V N 4.034 124.062 119.914 0.189 0.000 2.439 797 V HA 0.122 4.212 4.120 -0.050 0.000 0.271 797 V C -0.175 175.982 176.094 0.105 0.000 1.040 797 V CA -0.270 62.003 62.300 -0.045 0.000 1.002 797 V CB 0.470 32.203 31.823 -0.149 0.000 1.000 797 V HN 0.468 nan 8.190 nan 0.000 0.477 798 V N 4.827 124.845 119.914 0.174 0.000 2.357 798 V HA 0.548 4.638 4.120 -0.050 0.000 0.284 798 V C 0.844 177.006 176.094 0.112 0.000 1.018 798 V CA -0.484 61.900 62.300 0.139 0.000 0.841 798 V CB 1.595 33.475 31.823 0.095 0.000 0.991 798 V HN 0.921 nan 8.190 nan 0.000 0.437 799 G N 3.834 112.660 108.800 0.043 0.000 2.364 799 G HA2 0.449 4.379 3.960 -0.050 0.000 0.267 799 G HA3 0.449 4.379 3.960 -0.050 0.000 0.267 799 G C 0.435 175.353 174.900 0.031 0.000 1.233 799 G CA -0.210 44.911 45.100 0.036 0.000 0.885 799 G HN 0.731 nan 8.290 nan 0.000 0.490 800 L N 1.544 122.818 121.223 0.085 0.000 2.642 800 L HA 0.394 4.704 4.340 -0.050 0.000 0.233 800 L C 0.011 176.914 176.870 0.055 0.000 1.077 800 L CA 0.060 54.946 54.840 0.078 0.000 0.879 800 L CB 0.374 42.525 42.059 0.154 0.000 1.151 800 L HN 0.399 nan 8.230 nan 0.000 0.495 801 L N 0.030 121.317 121.223 0.106 0.000 2.526 801 L HA 0.815 5.125 4.340 -0.050 0.000 0.263 801 L C -0.506 176.477 176.870 0.190 0.000 0.943 801 L CA 0.229 55.140 54.840 0.118 0.000 0.859 801 L CB 1.759 43.890 42.059 0.119 0.000 1.313 801 L HN 0.088 nan 8.230 nan 0.000 0.406 802 G N 3.301 112.160 108.800 0.099 0.000 2.343 802 G HA2 0.020 3.950 3.960 -0.050 0.000 0.562 802 G HA3 0.020 3.950 3.960 -0.050 0.000 0.562 802 G C -1.542 173.363 174.900 0.009 0.000 1.269 802 G CA -0.694 44.467 45.100 0.102 0.000 1.011 802 G HN 0.744 nan 8.290 nan 0.000 0.498 803 Q N -0.254 119.548 119.800 0.004 0.000 2.295 803 Q HA 0.625 4.936 4.340 -0.050 0.000 0.259 803 Q C -0.072 175.906 176.000 -0.036 0.000 0.976 803 Q CA 0.312 56.104 55.803 -0.018 0.000 0.923 803 Q CB 1.140 29.874 28.738 -0.006 0.000 1.185 803 Q HN 0.475 nan 8.270 nan 0.000 0.410 804 I N 1.228 121.767 120.570 -0.051 0.000 2.647 804 I HA 0.494 4.634 4.170 -0.050 0.000 0.295 804 I C -0.533 175.557 176.117 -0.044 0.000 1.078 804 I CA -1.175 60.092 61.300 -0.055 0.000 1.048 804 I CB 2.050 40.003 38.000 -0.079 0.000 1.239 804 I HN 0.551 nan 8.210 nan 0.000 0.421 805 A N 5.600 128.399 122.820 -0.035 0.000 2.409 805 A HA 0.678 4.968 4.320 -0.050 0.000 0.262 805 A C -0.474 177.090 177.584 -0.034 0.000 1.113 805 A CA -0.182 51.841 52.037 -0.024 0.000 0.790 805 A CB 0.344 19.334 19.000 -0.017 0.000 1.046 805 A HN 0.455 nan 8.150 nan 0.000 0.496 806 V N 3.700 123.600 119.914 -0.023 0.000 2.709 806 V HA 0.366 4.456 4.120 -0.050 0.000 0.308 806 V C 0.233 176.311 176.094 -0.028 0.000 1.062 806 V CA -0.867 61.413 62.300 -0.033 0.000 0.901 806 V CB 1.894 33.715 31.823 -0.003 0.000 1.003 806 V HN 1.002 nan 8.190 nan 0.000 0.425 807 R N 3.830 124.267 120.500 -0.106 0.000 2.489 807 R HA 0.513 4.823 4.340 -0.050 0.000 0.287 807 R C -0.311 176.006 176.300 0.028 0.000 1.053 807 R CA 0.098 56.141 56.100 -0.095 0.000 1.036 807 R CB 0.419 30.472 30.300 -0.411 0.000 0.966 807 R HN 0.775 nan 8.270 nan 0.000 0.432 808 I N -1.226 119.425 120.570 0.137 0.000 2.785 808 I HA 0.474 4.615 4.170 -0.050 0.000 0.302 808 I C -0.547 175.695 176.117 0.209 0.000 1.069 808 I CA -1.302 60.079 61.300 0.135 0.000 1.045 808 I CB 2.193 40.258 38.000 0.109 0.000 1.236 808 I HN 0.493 nan 8.210 nan 0.000 0.429 809 D N 2.987 123.448 120.400 0.101 0.000 2.511 809 D HA 0.101 4.711 4.640 -0.050 0.000 0.276 809 D C 0.812 176.934 176.300 -0.297 0.000 1.220 809 D CA -0.220 53.765 54.000 -0.024 0.000 1.077 809 D CB 0.307 41.069 40.800 -0.065 0.000 1.126 809 D HN 0.710 nan 8.370 nan 0.000 0.583 810 E N -0.795 118.934 120.200 -0.784 0.000 2.478 810 E HA -0.133 4.187 4.350 -0.050 0.000 0.198 810 E C 1.233 177.662 176.600 -0.285 0.000 1.046 810 E CA 1.240 57.228 56.400 -0.685 0.000 0.870 810 E CB -0.813 28.352 29.700 -0.892 0.000 0.818 810 E HN 0.580 nan 8.360 nan 0.000 0.527 811 T N -1.581 112.848 114.554 -0.208 0.000 3.065 811 T HA 0.168 4.488 4.350 -0.050 0.000 0.252 811 T C 0.921 175.561 174.700 -0.100 0.000 1.099 811 T CA -0.154 61.866 62.100 -0.134 0.000 1.063 811 T CB -0.103 68.700 68.868 -0.108 0.000 0.948 811 T HN -0.057 nan 8.240 nan 0.000 0.506 812 V N 2.182 122.054 119.914 -0.070 0.000 2.572 812 V HA 0.341 4.432 4.120 -0.050 0.000 0.291 812 V C 0.036 176.115 176.094 -0.026 0.000 1.039 812 V CA -0.239 62.045 62.300 -0.026 0.000 1.055 812 V CB 0.666 32.499 31.823 0.017 0.000 0.969 812 V HN 0.413 nan 8.190 nan 0.000 0.482 813 K N 3.407 123.796 120.400 -0.019 0.000 2.378 813 K HA 0.400 4.690 4.320 -0.050 0.000 0.252 813 K C -0.476 176.190 176.600 0.109 0.000 0.931 813 K CA -0.738 55.548 56.287 -0.001 0.000 0.794 813 K CB 2.179 34.589 32.500 -0.151 0.000 1.181 813 K HN 0.715 nan 8.250 nan 0.000 0.425 814 Q N 0.737 120.598 119.800 0.102 0.000 2.283 814 Q HA -0.013 4.297 4.340 -0.050 0.000 0.301 814 Q C 0.634 176.737 176.000 0.171 0.000 1.063 814 Q CA 1.728 57.598 55.803 0.112 0.000 0.952 814 Q CB 0.145 28.928 28.738 0.075 0.000 1.166 814 Q HN 0.886 nan 8.270 nan 0.000 0.381 815 G N 2.692 111.557 108.800 0.108 0.000 2.162 815 G HA2 -0.247 3.684 3.960 -0.050 0.000 0.260 815 G HA3 -0.247 3.684 3.960 -0.050 0.000 0.260 815 G C -0.147 174.699 174.900 -0.091 0.000 0.976 815 G CA 0.303 45.417 45.100 0.023 0.000 0.655 815 G HN 0.811 nan 8.290 nan 0.000 0.533 816 H N -0.447 118.638 119.070 0.025 0.000 2.771 816 H HA 0.664 5.190 4.556 -0.050 0.000 0.344 816 H C 0.089 175.437 175.328 0.033 0.000 1.260 816 H CA -0.051 56.009 56.048 0.021 0.000 1.276 816 H CB 1.779 31.549 29.762 0.012 0.000 1.881 816 H HN 0.208 nan 8.280 nan 0.000 0.615 817 S N 0.245 116.035 115.700 0.151 0.000 2.719 817 S HA 0.505 4.945 4.470 -0.050 0.000 0.285 817 S C 0.253 174.903 174.600 0.084 0.000 1.137 817 S CA -0.711 57.543 58.200 0.091 0.000 1.012 817 S CB 0.769 63.980 63.200 0.018 0.000 1.134 817 S HN 0.499 nan 8.310 nan 0.000 0.544 818 I N -1.558 119.044 120.570 0.052 0.000 2.969 818 I HA 0.713 4.853 4.170 -0.050 0.000 0.307 818 I C -1.033 175.079 176.117 -0.008 0.000 1.149 818 I CA -0.795 60.537 61.300 0.053 0.000 1.008 818 I CB 2.124 40.199 38.000 0.125 0.000 1.232 818 I HN 0.361 nan 8.210 nan 0.000 0.435 819 D N 1.668 122.071 120.400 0.005 0.000 2.689 819 D HA 0.814 5.425 4.640 -0.050 0.000 0.255 819 D C -1.321 174.997 176.300 0.030 0.000 1.113 819 D CA -0.451 53.544 54.000 -0.008 0.000 1.115 819 D CB 2.575 43.362 40.800 -0.022 0.000 1.334 819 D HN 0.881 nan 8.370 nan 0.000 0.621 820 A N 0.011 122.847 122.820 0.027 0.000 2.386 820 A HA 0.597 4.887 4.320 -0.050 0.000 0.311 820 A C -1.375 176.229 177.584 0.035 0.000 1.068 820 A CA -0.656 51.410 52.037 0.047 0.000 0.743 820 A CB 1.605 20.640 19.000 0.058 0.000 1.258 820 A HN 0.273 nan 8.150 nan 0.000 0.429 821 V N 2.084 122.027 119.914 0.048 0.000 2.482 821 V HA 0.633 4.723 4.120 -0.050 0.000 0.295 821 V C 0.675 176.805 176.094 0.059 0.000 1.026 821 V CA 0.816 63.140 62.300 0.040 0.000 0.856 821 V CB 0.768 32.611 31.823 0.033 0.000 1.001 821 V HN 2.593 nan 8.190 nan 0.000 0.424 822 G N 4.524 113.346 108.800 0.036 0.000 2.321 822 G HA2 0.017 3.947 3.960 -0.050 0.000 0.287 822 G HA3 0.017 3.947 3.960 -0.050 0.000 0.287 822 G C 1.478 176.421 174.900 0.071 0.000 1.018 822 G CA 1.048 46.163 45.100 0.026 0.000 0.855 822 G HN 2.679 nan 8.290 nan 0.000 0.507 823 G N -3.344 105.512 108.800 0.093 0.000 2.179 823 G HA2 -0.055 3.875 3.960 -0.050 0.000 0.260 823 G HA3 -0.055 3.875 3.960 -0.050 0.000 0.260 823 G C 0.394 175.465 174.900 0.284 0.000 0.977 823 G CA 0.620 45.839 45.100 0.199 0.000 0.641 823 G HN 1.665 nan 8.290 nan 0.000 0.533 824 V N 1.253 121.286 119.914 0.199 0.000 2.427 824 V HA 0.762 4.852 4.120 -0.050 0.000 0.286 824 V C 0.934 177.082 176.094 0.089 0.000 1.034 824 V CA -0.464 61.908 62.300 0.121 0.000 0.893 824 V CB 1.471 33.374 31.823 0.133 0.000 0.982 824 V HN 1.101 nan 8.190 nan 0.000 0.452 825 A N 3.651 126.516 122.820 0.074 0.000 2.511 825 A HA 0.520 4.810 4.320 -0.050 0.000 0.242 825 A C 0.352 177.968 177.584 0.053 0.000 1.069 825 A CA 0.393 52.474 52.037 0.073 0.000 0.763 825 A CB 0.362 19.411 19.000 0.082 0.000 1.001 825 A HN 0.826 nan 8.150 nan 0.000 0.498 826 T N 0.544 115.120 114.554 0.037 0.000 2.916 826 T HA 0.429 4.749 4.350 -0.050 0.000 0.292 826 T C -0.496 174.207 174.700 0.005 0.000 1.064 826 T CA -0.473 61.632 62.100 0.009 0.000 1.011 826 T CB 1.091 69.960 68.868 0.001 0.000 1.152 826 T HN 0.771 nan 8.240 nan 0.000 0.510 827 D N 0.342 120.731 120.400 -0.018 0.000 2.533 827 D HA 0.467 5.077 4.640 -0.050 0.000 0.236 827 D C 0.429 176.726 176.300 -0.006 0.000 1.137 827 D CA 1.488 55.477 54.000 -0.018 0.000 0.867 827 D CB 0.130 40.896 40.800 -0.056 0.000 1.170 827 D HN 0.815 nan 8.370 nan 0.000 0.474 828 G N 2.158 110.964 108.800 0.011 0.000 2.588 828 G HA2 0.157 4.088 3.960 -0.050 0.000 0.281 828 G HA3 0.157 4.088 3.960 -0.050 0.000 0.281 828 G C -0.560 174.336 174.900 -0.006 0.000 1.223 828 G CA -0.468 44.629 45.100 -0.005 0.000 0.871 828 G HN 0.417 nan 8.290 nan 0.000 0.492 829 D N 0.379 120.749 120.400 -0.051 0.000 2.500 829 D HA 0.151 4.762 4.640 -0.050 0.000 0.217 829 D C -0.098 176.117 176.300 -0.143 0.000 1.159 829 D CA -0.056 53.904 54.000 -0.066 0.000 0.828 829 D CB 0.525 41.290 40.800 -0.058 0.000 1.039 829 D HN 0.183 nan 8.370 nan 0.000 0.512 830 N N 1.080 119.631 118.700 -0.249 0.000 2.479 830 N HA 0.277 4.987 4.740 -0.050 0.000 0.285 830 N C 0.441 175.715 175.510 -0.394 0.000 1.075 830 N CA -0.018 52.680 53.050 -0.586 0.000 0.967 830 N CB 1.475 39.305 38.487 -1.094 0.000 1.137 830 N HN -0.031 nan 8.380 nan 0.000 0.472 831 F N -0.845 119.115 119.950 0.016 0.000 2.183 831 F HA -0.308 4.189 4.527 -0.050 0.000 0.318 831 F C -0.099 175.712 175.800 0.018 0.000 0.131 831 F CA -0.300 57.711 58.000 0.018 0.000 0.912 831 F CB -0.540 38.473 39.000 0.021 0.000 4.135 831 F HN 0.329 nan 8.300 nan 0.000 0.137 832 I N 0.867 121.588 120.570 0.251 0.000 2.534 832 I HA 0.395 4.535 4.170 -0.050 0.000 0.288 832 I C -0.868 175.320 176.117 0.119 0.000 1.077 832 I CA -1.002 60.379 61.300 0.135 0.000 1.051 832 I CB 1.811 39.862 38.000 0.085 0.000 1.234 832 I HN 0.283 nan 8.210 nan 0.000 0.425 833 V N 6.699 126.679 119.914 0.109 0.000 2.439 833 V HA 0.063 4.153 4.120 -0.050 0.000 0.271 833 V C 0.963 177.098 176.094 0.067 0.000 1.040 833 V CA 0.259 62.613 62.300 0.091 0.000 1.002 833 V CB 0.830 32.713 31.823 0.101 0.000 1.000 833 V HN 0.845 nan 8.190 nan 0.000 0.477 834 Q N 3.386 123.217 119.800 0.051 0.000 2.033 834 Q HA 0.047 4.357 4.340 -0.050 0.000 0.196 834 Q C 0.383 176.405 176.000 0.036 0.000 0.970 834 Q CA 1.145 56.971 55.803 0.038 0.000 0.828 834 Q CB 0.405 29.159 28.738 0.028 0.000 0.895 834 Q HN 0.967 nan 8.270 nan 0.000 0.440 835 E N -0.703 119.518 120.200 0.036 0.000 2.380 835 E HA 0.350 4.671 4.350 -0.050 0.000 0.281 835 E C -1.369 175.252 176.600 0.035 0.000 0.999 835 E CA -0.479 55.941 56.400 0.034 0.000 0.800 835 E CB 0.796 30.511 29.700 0.025 0.000 1.228 835 E HN -0.011 nan 8.360 nan 0.000 0.436 836 I N 2.868 123.459 120.570 0.036 0.000 2.301 836 I HA 0.128 4.268 4.170 -0.050 0.000 0.292 836 I C 1.153 177.286 176.117 0.028 0.000 1.046 836 I CA -0.147 61.176 61.300 0.037 0.000 1.282 836 I CB 1.204 39.229 38.000 0.042 0.000 1.409 836 I HN 0.823 nan 8.210 nan 0.000 0.484 837 T N -0.148 114.422 114.554 0.026 0.000 3.039 837 T HA 0.070 4.390 4.350 -0.050 0.000 0.250 837 T C 0.787 175.494 174.700 0.012 0.000 1.052 837 T CA 0.303 62.413 62.100 0.017 0.000 1.125 837 T CB 0.105 68.982 68.868 0.014 0.000 0.908 837 T HN 0.451 nan 8.240 nan 0.000 0.473 838 T N 3.930 118.494 114.554 0.016 0.000 2.934 838 T HA 0.493 4.813 4.350 -0.050 0.000 0.328 838 T C -2.950 171.751 174.700 0.001 0.000 1.068 838 T CA -1.252 60.846 62.100 -0.003 0.000 1.018 838 T CB 1.721 70.581 68.868 -0.014 0.000 1.009 838 T HN 0.051 nan 8.240 nan 0.000 0.471 839 P HA 0.033 nan 4.420 nan 0.000 0.267 839 P C -0.434 176.877 177.300 0.018 0.000 1.200 839 P CA -0.467 62.650 63.100 0.028 0.000 0.772 839 P CB 0.275 31.986 31.700 0.019 0.000 0.855 840 Y N 2.481 122.751 120.300 -0.049 0.000 2.811 840 Y HA 0.043 4.563 4.550 -0.050 0.000 0.334 840 Y C 0.058 175.908 175.900 -0.084 0.000 1.247 840 Y CA 1.238 59.298 58.100 -0.067 0.000 1.526 840 Y CB 0.090 38.533 38.460 -0.029 0.000 1.284 840 Y HN 0.241 nan 8.280 nan 0.000 0.586 841 T N 7.703 121.787 114.554 -0.783 0.000 2.841 841 T HA 0.165 4.485 4.350 -0.050 0.000 0.285 841 T C 0.662 174.850 174.700 -0.853 0.000 0.991 841 T CA -0.999 60.748 62.100 -0.589 0.000 0.966 841 T CB 1.273 69.916 68.868 -0.375 0.000 0.962 841 T HN 0.707 nan 8.240 nan 0.000 0.438 842 K N 2.671 122.818 120.400 -0.422 0.000 2.113 842 K HA -0.143 4.147 4.320 -0.050 0.000 0.208 842 K C 0.850 177.342 176.600 -0.180 0.000 1.047 842 K CA 1.664 57.838 56.287 -0.188 0.000 0.928 842 K CB 0.023 32.533 32.500 0.017 0.000 0.716 842 K HN 0.485 nan 8.250 nan 0.000 0.446 843 E N 0.815 120.904 120.200 -0.186 0.000 2.435 843 E HA 0.016 4.336 4.350 -0.050 0.000 0.195 843 E C 1.582 178.090 176.600 -0.153 0.000 1.029 843 E CA 0.532 56.856 56.400 -0.127 0.000 0.865 843 E CB 0.231 29.872 29.700 -0.097 0.000 0.833 843 E HN 0.447 nan 8.360 nan 0.000 0.510 844 K N -0.651 119.584 120.400 -0.275 0.000 2.276 844 K HA 0.082 4.372 4.320 -0.050 0.000 0.198 844 K C 1.103 177.585 176.600 -0.196 0.000 1.052 844 K CA 0.787 56.885 56.287 -0.316 0.000 0.984 844 K CB 0.598 32.730 32.500 -0.615 0.000 0.836 844 K HN 0.170 nan 8.250 nan 0.000 0.490 845 G N 0.182 108.817 108.800 -0.275 0.000 2.176 845 G HA2 -0.276 3.654 3.960 -0.050 0.000 0.253 845 G HA3 -0.276 3.654 3.960 -0.050 0.000 0.253 845 G C -0.294 174.708 174.900 0.168 0.000 0.979 845 G CA 0.791 45.881 45.100 -0.016 0.000 0.641 845 G HN 0.401 nan 8.290 nan 0.000 0.530 846 Y N -2.567 117.618 120.300 -0.191 0.000 2.677 846 Y HA 0.691 5.211 4.550 -0.050 0.000 0.334 846 Y C 0.223 176.089 175.900 -0.056 0.000 1.196 846 Y CA -0.841 57.273 58.100 0.023 0.000 1.059 846 Y CB 0.500 38.960 38.460 -0.001 0.000 1.315 846 Y HN 0.799 nan 8.280 nan 0.000 0.455 847 G N 0.247 109.173 108.800 0.209 0.000 3.108 847 G HA2 0.692 4.622 3.960 -0.050 0.000 0.268 847 G HA3 0.692 4.622 3.960 -0.050 0.000 0.268 847 G C -1.972 173.055 174.900 0.213 0.000 1.361 847 G CA -1.236 43.919 45.100 0.091 0.000 1.047 847 G HN 0.784 nan 8.290 nan 0.000 0.540 848 V N -0.243 119.744 119.914 0.122 0.000 2.686 848 V HA 0.779 4.869 4.120 -0.050 0.000 0.306 848 V C -0.046 176.087 176.094 0.065 0.000 1.065 848 V CA -0.542 61.821 62.300 0.104 0.000 0.894 848 V CB 1.240 33.117 31.823 0.091 0.000 1.004 848 V HN 1.270 nan 8.190 nan 0.000 0.424 849 A N 4.746 127.598 122.820 0.053 0.000 2.454 849 A HA 0.909 5.199 4.320 -0.050 0.000 0.302 849 A C -1.052 176.547 177.584 0.027 0.000 1.079 849 A CA -0.657 51.406 52.037 0.042 0.000 0.731 849 A CB 1.387 20.418 19.000 0.053 0.000 1.299 849 A HN 0.599 nan 8.150 nan 0.000 0.413 850 I N 1.986 122.569 120.570 0.022 0.000 2.371 850 I HA 0.358 4.498 4.170 -0.050 0.000 0.290 850 I C -0.230 175.896 176.117 0.015 0.000 1.028 850 I CA -0.210 61.095 61.300 0.009 0.000 1.345 850 I CB 0.631 38.636 38.000 0.007 0.000 1.407 850 I HN 0.253 nan 8.210 nan 0.000 0.501 851 V N 7.084 126.997 119.914 -0.002 0.000 2.604 851 V HA 0.331 4.421 4.120 -0.050 0.000 0.305 851 V C -0.232 175.839 176.094 -0.039 0.000 1.043 851 V CA -0.918 61.383 62.300 0.002 0.000 0.888 851 V CB 2.486 34.310 31.823 0.002 0.000 0.995 851 V HN 0.475 nan 8.190 nan 0.000 0.429 852 L N 6.431 127.651 121.223 -0.006 0.000 2.295 852 L HA 0.487 4.797 4.340 -0.050 0.000 0.288 852 L C -0.280 176.536 176.870 -0.089 0.000 1.079 852 L CA 0.435 55.263 54.840 -0.020 0.000 0.830 852 L CB 0.970 43.047 42.059 0.030 0.000 1.200 852 L HN 0.455 nan 8.230 nan 0.000 0.438 853 V N 6.407 126.180 119.914 -0.235 0.000 2.439 853 V HA 0.520 4.610 4.120 -0.050 0.000 0.282 853 V C 0.281 176.270 176.094 -0.176 0.000 1.039 853 V CA -0.533 61.454 62.300 -0.521 0.000 0.913 853 V CB 1.127 32.580 31.823 -0.617 0.000 0.983 853 V HN 0.789 nan 8.190 nan 0.000 0.460 854 K N 0.000 120.389 120.400 -0.019 0.000 2.780 854 K HA 0.000 4.290 4.320 -0.050 0.000 0.191 854 K CA 0.000 56.343 56.287 0.092 0.000 0.838 854 K CB 0.000 32.564 32.500 0.107 0.000 1.064 854 K HN 0.000 nan 8.250 nan 0.000 0.543