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_A 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 0.000 176.063 176.300 -0.395 0.000 2.045 692 D CA 0.000 53.860 54.000 -0.233 0.000 0.868 692 D CB 0.000 40.761 40.800 -0.065 0.000 0.688 693 F N 0.536 120.497 119.950 0.019 0.000 2.415 693 F HA 0.714 5.241 4.527 -0.000 0.000 0.348 693 F C 0.810 176.635 175.800 0.041 0.000 1.119 693 F CA -0.265 57.756 58.000 0.035 0.000 1.069 693 F CB 1.926 40.948 39.000 0.037 0.000 1.124 693 F HN 0.650 nan 8.300 nan 0.000 0.472 694 A N 2.908 125.831 122.820 0.171 0.000 2.527 694 A HA 0.856 5.177 4.320 0.001 0.000 0.293 694 A C -0.991 176.668 177.584 0.124 0.000 1.117 694 A CA -0.723 51.389 52.037 0.126 0.000 0.723 694 A CB 1.675 20.691 19.000 0.026 0.000 1.313 694 A HN 0.729 nan 8.150 nan 0.000 0.411 695 E N -0.556 119.745 120.200 0.169 0.000 2.392 695 E HA 0.415 4.765 4.350 0.001 0.000 0.269 695 E C -1.770 174.878 176.600 0.080 0.000 0.924 695 E CA -0.563 55.891 56.400 0.090 0.000 0.784 695 E CB 1.908 31.630 29.700 0.037 0.000 1.292 695 E HN 0.597 nan 8.360 nan 0.000 0.447 696 Y N 0.605 120.949 120.300 0.074 0.000 2.335 696 Y HA 0.287 4.837 4.550 0.001 0.000 0.331 696 Y C -0.370 175.643 175.900 0.188 0.000 1.094 696 Y CA 0.243 58.486 58.100 0.240 0.000 1.253 696 Y CB 0.525 39.087 38.460 0.170 0.000 1.203 696 Y HN 0.307 nan 8.280 nan 0.000 0.508 697 F N 0.920 121.245 119.950 0.625 0.000 2.588 697 F HA 0.331 4.859 4.527 0.000 0.000 0.314 697 F C -0.207 175.639 175.800 0.077 0.000 1.069 697 F CA -1.280 56.946 58.000 0.378 0.000 0.931 697 F CB 1.755 40.860 39.000 0.176 0.000 1.260 697 F HN 0.335 nan 8.300 nan 0.000 0.465 698 E N 0.953 120.984 120.200 -0.282 0.000 2.216 698 E HA 0.435 4.786 4.350 0.001 0.000 0.279 698 E C -0.738 175.701 176.600 -0.269 0.000 0.997 698 E CA -0.583 55.386 56.400 -0.717 0.000 0.817 698 E CB 1.231 30.211 29.700 -1.200 0.000 1.096 698 E HN 0.650 nan 8.360 nan 0.000 0.393 699 S N 3.625 119.205 115.700 -0.200 0.000 2.580 699 S HA 0.020 4.491 4.470 0.001 0.000 0.274 699 S C 1.042 175.555 174.600 -0.145 0.000 1.329 699 S CA -0.755 57.328 58.200 -0.194 0.000 1.036 699 S CB 1.255 64.340 63.200 -0.193 0.000 0.919 699 S HN 0.645 nan 8.310 nan 0.000 0.515 700 L N 2.972 124.121 121.223 -0.123 0.000 2.042 700 L HA 0.146 4.486 4.340 0.001 0.000 0.210 700 L C 2.040 178.869 176.870 -0.069 0.000 1.076 700 L CA 2.413 57.202 54.840 -0.086 0.000 0.749 700 L CB -1.206 40.807 42.059 -0.076 0.000 0.893 700 L HN 0.972 nan 8.230 nan 0.000 0.432 701 G N -2.666 106.094 108.800 -0.067 0.000 3.126 701 G HA2 0.340 4.300 3.960 0.001 0.000 0.224 701 G HA3 0.340 4.300 3.960 0.001 0.000 0.224 701 G C 1.093 175.972 174.900 -0.035 0.000 1.142 701 G CA 0.307 45.379 45.100 -0.046 0.000 0.759 701 G HN 0.807 nan 8.290 nan 0.000 0.550 702 G N -0.693 108.082 108.800 -0.042 0.000 2.148 702 G HA2 -0.254 3.707 3.960 0.001 0.000 0.254 702 G HA3 -0.254 3.707 3.960 0.001 0.000 0.254 702 G C 0.349 175.259 174.900 0.017 0.000 0.981 702 G CA 0.384 45.470 45.100 -0.023 0.000 0.670 702 G HN 0.505 nan 8.290 nan 0.000 0.528 703 Q N -0.670 119.144 119.800 0.022 0.000 2.240 703 Q HA 0.637 4.977 4.340 0.001 0.000 0.260 703 Q C 0.488 176.565 176.000 0.129 0.000 1.018 703 Q CA -0.837 54.994 55.803 0.048 0.000 0.898 703 Q CB 1.775 30.521 28.738 0.012 0.000 1.301 703 Q HN 0.211 nan 8.270 nan 0.000 0.469 704 V N 2.002 121.996 119.914 0.133 0.000 2.555 704 V HA 0.175 4.295 4.120 0.001 0.000 0.286 704 V C 0.324 176.554 176.094 0.227 0.000 1.044 704 V CA 0.014 62.460 62.300 0.244 0.000 1.026 704 V CB 0.224 32.109 31.823 0.104 0.000 0.981 704 V HN 0.482 nan 8.190 nan 0.000 0.480 705 I N 4.461 125.270 120.570 0.398 0.000 2.321 705 I HA 0.360 4.530 4.170 0.001 0.000 0.291 705 I C 0.258 176.523 176.117 0.247 0.000 0.998 705 I CA -0.603 60.759 61.300 0.104 0.000 1.227 705 I CB 1.401 39.317 38.000 -0.141 0.000 1.368 705 I HN 0.575 nan 8.210 nan 0.000 0.466 706 E N 2.943 123.295 120.200 0.255 0.000 2.392 706 E HA 0.128 4.478 4.350 0.001 0.000 0.256 706 E C 0.307 177.046 176.600 0.232 0.000 1.145 706 E CA -0.195 56.351 56.400 0.243 0.000 0.929 706 E CB 0.474 30.307 29.700 0.222 0.000 0.998 706 E HN 0.577 nan 8.360 nan 0.000 0.442 707 T N -0.413 114.201 114.554 0.100 0.000 2.926 707 T HA 0.354 4.704 4.350 0.001 0.000 0.307 707 T C 1.096 175.757 174.700 -0.064 0.000 1.059 707 T CA 0.615 62.739 62.100 0.041 0.000 1.122 707 T CB 0.078 68.958 68.868 0.021 0.000 0.972 707 T HN 0.737 nan 8.240 nan 0.000 0.545 708 G N 2.241 111.005 108.800 -0.060 0.000 2.194 708 G HA2 -0.217 3.744 3.960 0.001 0.000 0.236 708 G HA3 -0.217 3.744 3.960 0.001 0.000 0.236 708 G C -0.000 174.789 174.900 -0.184 0.000 0.987 708 G CA 0.097 45.110 45.100 -0.144 0.000 0.635 708 G HN 0.817 nan 8.290 nan 0.000 0.520 709 Y N 0.632 120.901 120.300 -0.052 0.000 2.319 709 Y HA 0.564 5.114 4.550 0.001 0.000 0.328 709 Y C 1.362 177.241 175.900 -0.035 0.000 1.133 709 Y CA -0.726 57.343 58.100 -0.050 0.000 1.265 709 Y CB 0.738 39.162 38.460 -0.060 0.000 1.218 709 Y HN 0.115 nan 8.280 nan 0.000 0.508 710 L N 5.123 126.446 121.223 0.166 0.000 2.367 710 L HA 0.359 4.699 4.340 0.001 0.000 0.275 710 L C -0.225 176.681 176.870 0.060 0.000 1.129 710 L CA -0.603 54.298 54.840 0.101 0.000 0.839 710 L CB 0.217 42.348 42.059 0.120 0.000 1.133 710 L HN 0.408 nan 8.230 nan 0.000 0.453 711 V N -0.195 119.720 119.914 0.003 0.000 2.864 711 V HA 0.790 4.910 4.120 0.001 0.000 0.314 711 V C -0.317 175.733 176.094 -0.074 0.000 1.073 711 V CA -0.419 61.843 62.300 -0.063 0.000 0.956 711 V CB 1.870 33.614 31.823 -0.132 0.000 1.023 711 V HN 0.738 nan 8.190 nan 0.000 0.435 712 T N 1.970 116.472 114.554 -0.087 0.000 2.858 712 T HA 0.725 5.076 4.350 0.001 0.000 0.285 712 T C -1.010 173.630 174.700 -0.101 0.000 1.052 712 T CA -0.722 61.331 62.100 -0.078 0.000 1.009 712 T CB 1.516 70.360 68.868 -0.040 0.000 1.241 712 T HN 0.750 nan 8.240 nan 0.000 0.542 713 L N 2.055 123.238 121.223 -0.068 0.000 2.317 713 L HA 0.678 5.019 4.340 0.001 0.000 0.281 713 L C -0.252 176.604 176.870 -0.023 0.000 1.024 713 L CA -0.549 54.266 54.840 -0.042 0.000 0.810 713 L CB 1.645 43.704 42.059 -0.000 0.000 1.240 713 L HN 0.694 nan 8.230 nan 0.000 0.427 714 E N 3.055 123.243 120.200 -0.021 0.000 2.278 714 E HA 0.256 4.607 4.350 0.001 0.000 0.272 714 E C -0.932 175.664 176.600 -0.006 0.000 0.890 714 E CA -0.668 55.723 56.400 -0.015 0.000 0.770 714 E CB 1.221 30.905 29.700 -0.027 0.000 1.212 714 E HN 0.427 nan 8.360 nan 0.000 0.415 715 K N 3.075 123.477 120.400 0.003 0.000 3.071 715 K HA -0.283 4.038 4.320 0.001 0.000 0.262 715 K C 0.642 177.256 176.600 0.023 0.000 0.977 715 K CA 0.809 57.102 56.287 0.010 0.000 0.721 715 K CB -1.606 30.895 32.500 0.001 0.000 1.293 715 K HN 1.032 nan 8.250 nan 0.000 0.475 716 G N -0.597 108.227 108.800 0.040 0.000 2.184 716 G HA2 -0.356 3.605 3.960 0.001 0.000 0.264 716 G HA3 -0.356 3.605 3.960 0.001 0.000 0.264 716 G C -0.036 174.919 174.900 0.091 0.000 0.975 716 G CA 1.015 46.160 45.100 0.076 0.000 0.642 716 G HN 0.390 nan 8.290 nan 0.000 0.536 717 K N -0.312 120.112 120.400 0.040 0.000 2.400 717 K HA 0.737 5.057 4.320 0.001 0.000 0.246 717 K C 0.398 176.981 176.600 -0.029 0.000 0.995 717 K CA -0.902 55.388 56.287 0.005 0.000 0.840 717 K CB 1.903 34.372 32.500 -0.051 0.000 1.293 717 K HN 0.401 nan 8.250 nan 0.000 0.445 718 I N -1.013 119.512 120.570 -0.075 0.000 2.488 718 I HA 0.584 4.754 4.170 0.001 0.000 0.299 718 I C -0.423 175.596 176.117 -0.163 0.000 0.984 718 I CA -0.649 60.565 61.300 -0.143 0.000 1.250 718 I CB 1.340 39.214 38.000 -0.211 0.000 1.389 718 I HN 0.619 nan 8.210 nan 0.000 0.488 719 R N 2.828 123.239 120.500 -0.149 0.000 2.781 719 R HA 0.541 4.882 4.340 0.001 0.000 0.269 719 R C -1.333 174.885 176.300 -0.137 0.000 1.025 719 R CA -1.219 54.792 56.100 -0.149 0.000 0.914 719 R CB 0.967 31.199 30.300 -0.113 0.000 1.236 719 R HN 0.491 nan 8.270 nan 0.000 0.465 720 K N 0.801 121.110 120.400 -0.152 0.000 2.489 720 K HA 0.188 4.509 4.320 0.001 0.000 0.278 720 K C -0.021 176.540 176.600 -0.065 0.000 1.000 720 K CA 0.403 56.618 56.287 -0.120 0.000 1.012 720 K CB 0.692 33.077 32.500 -0.191 0.000 0.903 720 K HN 0.616 nan 8.250 nan 0.000 0.485 721 A N 3.606 126.413 122.820 -0.023 0.000 2.371 721 A HA 0.156 4.477 4.320 0.001 0.000 0.257 721 A C -0.099 177.484 177.584 -0.000 0.000 1.089 721 A CA -0.264 51.768 52.037 -0.008 0.000 0.794 721 A CB 0.433 19.442 19.000 0.016 0.000 1.029 721 A HN 0.649 nan 8.150 nan 0.000 0.488 722 E N 0.711 120.907 120.200 -0.007 0.000 2.355 722 E HA 0.296 4.646 4.350 0.001 0.000 0.261 722 E C -0.818 175.779 176.600 -0.005 0.000 0.943 722 E CA -1.045 55.352 56.400 -0.005 0.000 0.806 722 E CB 0.774 30.466 29.700 -0.013 0.000 1.286 722 E HN 0.604 nan 8.360 nan 0.000 0.424 723 K N 0.188 120.585 120.400 -0.005 0.000 2.511 723 K HA 0.022 4.343 4.320 0.001 0.000 0.277 723 K C 0.827 177.418 176.600 -0.014 0.000 1.025 723 K CA 1.439 57.721 56.287 -0.009 0.000 1.112 723 K CB -0.232 32.263 32.500 -0.008 0.000 0.859 723 K HN 0.819 nan 8.250 nan 0.000 0.485 724 G N 2.433 111.222 108.800 -0.019 0.000 2.155 724 G HA2 -0.299 3.662 3.960 0.001 0.000 0.257 724 G HA3 -0.299 3.662 3.960 0.001 0.000 0.257 724 G C -0.220 174.667 174.900 -0.021 0.000 0.983 724 G CA 0.302 45.389 45.100 -0.022 0.000 0.676 724 G HN 0.656 nan 8.290 nan 0.000 0.528 725 E N 0.028 120.216 120.200 -0.020 0.000 2.227 725 E HA 0.428 4.778 4.350 0.001 0.000 0.268 725 E C 0.102 176.692 176.600 -0.017 0.000 0.990 725 E CA -0.912 55.478 56.400 -0.016 0.000 0.856 725 E CB 1.023 30.714 29.700 -0.014 0.000 1.159 725 E HN 0.218 nan 8.360 nan 0.000 0.401 726 K N 2.033 122.427 120.400 -0.011 0.000 2.402 726 K HA 0.158 4.479 4.320 0.001 0.000 0.285 726 K C -0.221 176.388 176.600 0.016 0.000 1.054 726 K CA 0.184 56.470 56.287 -0.002 0.000 1.001 726 K CB 0.079 32.584 32.500 0.008 0.000 0.946 726 K HN 0.325 nan 8.250 nan 0.000 0.473 727 I N 5.343 125.937 120.570 0.041 0.000 2.379 727 I HA 0.002 4.172 4.170 0.001 0.000 0.290 727 I C 1.617 177.831 176.117 0.162 0.000 1.063 727 I CA -0.083 61.284 61.300 0.113 0.000 1.351 727 I CB 0.513 38.637 38.000 0.206 0.000 1.410 727 I HN 0.647 nan 8.210 nan 0.000 0.505 728 I N 3.086 123.690 120.570 0.057 0.000 3.030 728 I HA 0.499 4.669 4.170 0.001 0.000 0.270 728 I C 0.919 177.033 176.117 -0.006 0.000 1.211 728 I CA 0.318 61.625 61.300 0.013 0.000 1.479 728 I CB 0.106 38.041 38.000 -0.109 0.000 1.105 728 I HN 0.634 nan 8.210 nan 0.000 0.447 729 G N 0.267 109.055 108.800 -0.020 0.000 2.344 729 G HA2 0.421 4.381 3.960 0.001 0.000 0.282 729 G HA3 0.421 4.381 3.960 0.001 0.000 0.282 729 G C -1.710 173.160 174.900 -0.051 0.000 1.281 729 G CA -0.116 44.946 45.100 -0.064 0.000 0.877 729 G HN 0.025 nan 8.290 nan 0.000 0.494 730 V N 0.924 120.809 119.914 -0.050 0.000 2.760 730 V HA 0.470 4.590 4.120 0.001 0.000 0.309 730 V C -0.060 176.038 176.094 0.006 0.000 1.077 730 V CA -0.971 61.318 62.300 -0.018 0.000 0.910 730 V CB 1.817 33.618 31.823 -0.037 0.000 1.008 730 V HN 0.717 nan 8.190 nan 0.000 0.424 731 I N 3.024 123.619 120.570 0.042 0.000 2.668 731 I HA 0.186 4.356 4.170 0.001 0.000 0.285 731 I C 0.645 176.787 176.117 0.043 0.000 1.168 731 I CA 1.089 62.435 61.300 0.078 0.000 1.424 731 I CB 0.509 38.596 38.000 0.146 0.000 1.377 731 I HN 0.737 nan 8.210 nan 0.000 0.560 732 S N 5.253 120.972 115.700 0.032 0.000 2.526 732 S HA 0.415 4.885 4.470 0.001 0.000 0.293 732 S C 0.438 175.032 174.600 -0.010 0.000 1.092 732 S CA -0.581 57.618 58.200 -0.001 0.000 0.980 732 S CB 1.429 64.619 63.200 -0.016 0.000 1.048 732 S HN 0.635 nan 8.310 nan 0.000 0.483 733 E N 1.616 121.804 120.200 -0.019 0.000 2.498 733 E HA 0.074 4.425 4.350 0.001 0.000 0.203 733 E C 0.622 177.195 176.600 -0.045 0.000 1.013 733 E CA 0.281 56.665 56.400 -0.027 0.000 0.927 733 E CB 0.537 30.227 29.700 -0.017 0.000 1.012 733 E HN 0.792 nan 8.360 nan 0.000 0.482 734 T N -3.031 111.492 114.554 -0.051 0.000 3.129 734 T HA 0.409 4.760 4.350 0.001 0.000 0.267 734 T C 1.546 176.192 174.700 -0.090 0.000 1.018 734 T CA 0.202 62.264 62.100 -0.065 0.000 0.903 734 T CB 0.746 69.580 68.868 -0.056 0.000 1.067 734 T HN 0.044 nan 8.240 nan 0.000 0.549 735 A N 1.659 124.424 122.820 -0.092 0.000 1.854 735 A HA 0.543 4.864 4.320 0.001 0.000 0.214 735 A C 2.098 179.609 177.584 -0.122 0.000 1.192 735 A CA 1.527 53.497 52.037 -0.112 0.000 0.611 735 A CB -1.213 17.735 19.000 -0.087 0.000 0.832 735 A HN 1.324 nan 8.150 nan 0.000 0.442 736 G N -1.387 107.334 108.800 -0.133 0.000 3.226 736 G HA2 -0.222 3.738 3.960 0.001 0.000 0.270 736 G HA3 -0.222 3.738 3.960 0.001 0.000 0.270 736 G C -0.021 174.731 174.900 -0.247 0.000 1.592 736 G CA 0.040 45.013 45.100 -0.213 0.000 1.055 736 G HN 0.572 nan 8.290 nan 0.000 0.582 737 F N 1.932 121.852 119.950 -0.050 0.000 2.472 737 F HA 0.571 5.099 4.527 0.001 0.000 0.364 737 F C 0.788 176.574 175.800 -0.023 0.000 1.090 737 F CA -0.199 57.789 58.000 -0.021 0.000 1.188 737 F CB 1.600 40.594 39.000 -0.010 0.000 1.105 737 F HN 0.269 nan 8.300 nan 0.000 0.536 738 V N 5.334 125.346 119.914 0.163 0.000 2.604 738 V HA 0.435 4.556 4.120 0.001 0.000 0.305 738 V C 0.013 176.185 176.094 0.130 0.000 1.043 738 V CA -1.001 61.334 62.300 0.059 0.000 0.888 738 V CB 1.987 33.709 31.823 -0.168 0.000 0.995 738 V HN 0.536 nan 8.190 nan 0.000 0.429 739 L N 2.596 123.883 121.223 0.108 0.000 2.387 739 L HA 0.717 5.057 4.340 0.001 0.000 0.266 739 L C 1.284 178.222 176.870 0.114 0.000 1.059 739 L CA 0.134 55.036 54.840 0.103 0.000 0.801 739 L CB 1.248 43.351 42.059 0.074 0.000 1.223 739 L HN 0.959 nan 8.230 nan 0.000 0.456 740 G N 0.585 109.401 108.800 0.027 0.000 2.160 740 G HA2 -0.265 3.695 3.960 0.001 0.000 0.244 740 G HA3 -0.265 3.695 3.960 0.001 0.000 0.244 740 G C 0.658 175.514 174.900 -0.073 0.000 1.022 740 G CA 0.572 45.642 45.100 -0.051 0.000 0.741 740 G HN 0.829 nan 8.290 nan 0.000 0.508 741 E N 0.083 120.249 120.200 -0.057 0.000 2.150 741 E HA -0.006 4.345 4.350 0.001 0.000 0.193 741 E C 2.181 178.568 176.600 -0.355 0.000 0.985 741 E CA 1.537 57.776 56.400 -0.269 0.000 0.814 741 E CB -0.023 29.589 29.700 -0.147 0.000 0.752 741 E HN 0.852 nan 8.360 nan 0.000 0.466 742 S N -0.439 115.102 115.700 -0.266 0.000 2.937 742 S HA 0.130 4.601 4.470 0.001 0.000 0.252 742 S C 0.109 174.508 174.600 -0.334 0.000 1.022 742 S CA -0.310 57.730 58.200 -0.267 0.000 1.079 742 S CB 0.393 63.474 63.200 -0.198 0.000 1.035 742 S HN 0.151 nan 8.310 nan 0.000 0.594 743 S N 1.150 116.615 115.700 -0.391 0.000 2.576 743 S HA 0.540 5.011 4.470 0.001 0.000 0.276 743 S C 0.187 174.433 174.600 -0.591 0.000 1.339 743 S CA -0.500 57.310 58.200 -0.649 0.000 1.039 743 S CB -0.897 61.837 63.200 -0.776 0.000 0.902 743 S HN 0.723 nan 8.310 nan 0.000 0.516 744 F N -2.065 117.600 119.950 -0.473 0.000 3.027 744 F HA -0.144 4.383 4.527 0.001 0.000 0.276 744 F C 0.385 175.721 175.800 -0.772 0.000 0.967 744 F CA 0.656 58.143 58.000 -0.855 0.000 0.929 744 F CB -1.721 37.047 39.000 -0.386 0.000 0.873 744 F HN 0.718 nan 8.300 nan 0.000 0.787 745 E N 0.941 120.783 120.200 -0.596 0.000 2.063 745 E HA 0.207 4.558 4.350 0.001 0.000 0.265 745 E C -0.149 176.242 176.600 -0.350 0.000 0.919 745 E CA -0.463 55.747 56.400 -0.316 0.000 0.756 745 E CB 0.286 29.849 29.700 -0.227 0.000 1.120 745 E HN 0.313 nan 8.360 nan 0.000 0.414 746 W N 4.001 125.329 121.300 0.046 0.000 3.305 746 W HA 0.182 4.843 4.660 0.001 0.000 0.392 746 W C 0.054 176.590 176.519 0.028 0.000 1.121 746 W CA 0.006 57.367 57.345 0.028 0.000 1.909 746 W CB 0.437 29.918 29.460 0.036 0.000 1.065 746 W HN 0.644 nan 8.180 nan 0.000 0.714 747 Q N -0.829 119.067 119.800 0.160 0.000 2.118 747 Q HA 0.184 4.525 4.340 0.001 0.000 0.219 747 Q C 1.179 177.270 176.000 0.151 0.000 0.794 747 Q CA -0.304 55.589 55.803 0.149 0.000 1.035 747 Q CB 1.236 30.056 28.738 0.137 0.000 1.177 747 Q HN 0.021 nan 8.270 nan 0.000 0.478 748 G N -0.293 108.515 108.800 0.013 0.000 2.535 748 G HA2 0.361 4.322 3.960 0.001 0.000 0.282 748 G HA3 0.361 4.322 3.960 0.001 0.000 0.282 748 G C 0.721 175.426 174.900 -0.325 0.000 1.350 748 G CA 0.174 45.193 45.100 -0.135 0.000 1.039 748 G HN 0.216 nan 8.290 nan 0.000 0.509 749 A N -1.428 120.931 122.820 -0.769 0.000 1.929 749 A HA 0.273 4.594 4.320 0.001 0.000 0.216 749 A C 1.029 178.320 177.584 -0.489 0.000 1.176 749 A CA 0.945 52.325 52.037 -1.095 0.000 0.628 749 A CB -0.308 18.097 19.000 -0.992 0.000 0.816 749 A HN 0.449 nan 8.150 nan 0.000 0.444 750 V N 0.788 120.500 119.914 -0.337 0.000 2.472 750 V HA 0.280 4.400 4.120 0.001 0.000 0.290 750 V C 0.203 176.199 176.094 -0.165 0.000 1.037 750 V CA -0.599 61.563 62.300 -0.231 0.000 0.908 750 V CB 1.592 33.275 31.823 -0.234 0.000 0.985 750 V HN 0.459 nan 8.190 nan 0.000 0.454 751 L N 5.358 126.511 121.223 -0.117 0.000 2.410 751 L HA 0.345 4.685 4.340 0.001 0.000 0.273 751 L C 0.161 177.004 176.870 -0.045 0.000 1.152 751 L CA 0.068 54.883 54.840 -0.043 0.000 0.855 751 L CB 0.550 42.594 42.059 -0.024 0.000 1.129 751 L HN 0.677 nan 8.230 nan 0.000 0.463 752 K N 3.023 123.454 120.400 0.050 0.000 2.267 752 K HA 0.330 4.650 4.320 0.001 0.000 0.246 752 K C -0.620 176.128 176.600 0.246 0.000 0.954 752 K CA -0.865 55.470 56.287 0.080 0.000 0.824 752 K CB 1.643 34.111 32.500 -0.052 0.000 1.167 752 K HN 0.613 nan 8.250 nan 0.000 0.431 753 N N -0.078 118.759 118.700 0.228 0.000 2.366 753 N HA -0.063 4.677 4.740 0.001 0.000 0.277 753 N C 0.687 176.386 175.510 0.315 0.000 1.275 753 N CA -0.314 52.873 53.050 0.227 0.000 0.964 753 N CB 0.223 38.834 38.487 0.208 0.000 1.167 753 N HN 0.666 nan 8.380 nan 0.000 0.568 754 E N -1.340 118.878 120.200 0.031 0.000 2.409 754 E HA -0.138 4.212 4.350 0.001 0.000 0.198 754 E C 0.095 176.591 176.600 -0.174 0.000 1.024 754 E CA 0.921 57.188 56.400 -0.222 0.000 0.861 754 E CB -0.539 28.853 29.700 -0.514 0.000 0.788 754 E HN 0.577 nan 8.360 nan 0.000 0.521 755 F N 0.414 120.550 119.950 0.310 0.000 2.693 755 F HA 0.389 4.917 4.527 0.001 0.000 0.303 755 F C 1.635 177.685 175.800 0.417 0.000 1.097 755 F CA 0.265 58.459 58.000 0.323 0.000 1.330 755 F CB 0.976 40.095 39.000 0.198 0.000 1.067 755 F HN 0.184 nan 8.300 nan 0.000 0.565 756 G N 0.185 109.327 108.800 0.569 0.000 2.179 756 G HA2 -0.203 3.757 3.960 0.001 0.000 0.260 756 G HA3 -0.203 3.757 3.960 0.001 0.000 0.260 756 G C 0.687 175.619 174.900 0.054 0.000 0.977 756 G CA -0.168 45.074 45.100 0.236 0.000 0.641 756 G HN 0.744 nan 8.290 nan 0.000 0.533 757 G N -0.438 108.459 108.800 0.161 0.000 2.420 757 G HA2 0.596 4.556 3.960 0.001 0.000 0.284 757 G HA3 0.596 4.556 3.960 0.001 0.000 0.284 757 G C 0.322 175.230 174.900 0.014 0.000 1.177 757 G CA -0.732 44.418 45.100 0.084 0.000 0.841 757 G HN 0.621 nan 8.290 nan 0.000 0.527 758 I N 0.949 121.473 120.570 -0.076 0.000 2.618 758 I HA 0.017 4.188 4.170 0.001 0.000 0.284 758 I C 0.404 176.359 176.117 -0.270 0.000 1.146 758 I CA 0.305 61.452 61.300 -0.255 0.000 1.425 758 I CB 0.722 38.441 38.000 -0.469 0.000 1.383 758 I HN 0.195 nan 8.210 nan 0.000 0.562 759 I N 7.290 127.721 120.570 -0.231 0.000 2.352 759 I HA 0.142 4.313 4.170 0.001 0.000 0.290 759 I C -0.617 175.353 176.117 -0.244 0.000 1.036 759 I CA -0.186 61.037 61.300 -0.127 0.000 1.336 759 I CB 0.159 38.137 38.000 -0.036 0.000 1.407 759 I HN 0.386 nan 8.210 nan 0.000 0.497 760 Y N 4.857 125.157 120.300 -0.000 0.000 2.330 760 Y HA 0.268 4.819 4.550 0.001 0.000 0.336 760 Y C 0.540 176.419 175.900 -0.035 0.000 1.036 760 Y CA -0.602 57.487 58.100 -0.018 0.000 1.125 760 Y CB 1.131 39.581 38.460 -0.016 0.000 1.194 760 Y HN 0.507 nan 8.280 nan 0.000 0.469 761 E N 2.974 123.230 120.200 0.092 0.000 2.354 761 E HA 0.029 4.379 4.350 0.001 0.000 0.269 761 E C -0.745 175.830 176.600 -0.043 0.000 1.036 761 E CA -0.454 55.950 56.400 0.007 0.000 0.876 761 E CB 0.717 30.396 29.700 -0.035 0.000 1.009 761 E HN 0.698 nan 8.360 nan 0.000 0.416 762 E N 3.926 124.084 120.200 -0.069 0.000 2.105 762 E HA 0.208 4.558 4.350 0.001 0.000 0.285 762 E C -1.300 175.179 176.600 -0.202 0.000 1.055 762 E CA -0.576 55.749 56.400 -0.125 0.000 0.843 762 E CB 0.930 30.590 29.700 -0.068 0.000 1.067 762 E HN 0.233 nan 8.360 nan 0.000 0.398 763 V N 4.223 123.896 119.914 -0.402 0.000 2.483 763 V HA 0.320 4.440 4.120 0.001 0.000 0.295 763 V C 0.019 175.894 176.094 -0.365 0.000 1.035 763 V CA -0.652 61.356 62.300 -0.486 0.000 0.896 763 V CB 1.925 33.209 31.823 -0.897 0.000 0.986 763 V HN 0.693 nan 8.190 nan 0.000 0.447 764 T N 2.973 117.441 114.554 -0.143 0.000 2.792 764 T HA 0.479 4.830 4.350 0.001 0.000 0.280 764 T C 0.278 175.015 174.700 0.061 0.000 0.990 764 T CA -0.463 61.627 62.100 -0.017 0.000 0.960 764 T CB 1.417 70.276 68.868 -0.014 0.000 0.939 764 T HN 0.929 nan 8.240 nan 0.000 0.439 765 T N -0.356 114.278 114.554 0.133 0.000 2.816 765 T HA 0.219 4.569 4.350 0.001 0.000 0.282 765 T C 1.500 176.241 174.700 0.068 0.000 0.993 765 T CA -0.676 61.501 62.100 0.127 0.000 0.994 765 T CB 0.717 69.667 68.868 0.137 0.000 1.025 765 T HN 0.740 nan 8.240 nan 0.000 0.529 766 E N 0.084 120.316 120.200 0.053 0.000 2.331 766 E HA -0.194 4.157 4.350 0.001 0.000 0.199 766 E C 0.620 177.237 176.600 0.028 0.000 1.008 766 E CA 1.266 57.686 56.400 0.034 0.000 0.843 766 E CB -0.228 29.489 29.700 0.027 0.000 0.761 766 E HN 0.642 nan 8.360 nan 0.000 0.507 767 D N -0.146 120.273 120.400 0.032 0.000 2.346 767 D HA 0.077 4.718 4.640 0.001 0.000 0.206 767 D C 1.357 177.672 176.300 0.026 0.000 1.001 767 D CA 1.016 55.031 54.000 0.025 0.000 0.871 767 D CB 0.941 41.755 40.800 0.023 0.000 0.943 767 D HN 0.457 nan 8.370 nan 0.000 0.518 768 G N 0.329 109.149 108.800 0.034 0.000 2.201 768 G HA2 -0.252 3.708 3.960 0.001 0.000 0.212 768 G HA3 -0.252 3.708 3.960 0.001 0.000 0.212 768 G C 0.344 175.269 174.900 0.042 0.000 0.994 768 G CA -0.001 45.117 45.100 0.031 0.000 0.644 768 G HN 0.239 nan 8.290 nan 0.000 0.508 769 V N 1.844 121.794 119.914 0.061 0.000 2.529 769 V HA 0.360 4.480 4.120 0.001 0.000 0.292 769 V C 0.657 176.836 176.094 0.142 0.000 1.028 769 V CA 0.552 62.904 62.300 0.087 0.000 1.074 769 V CB 1.107 32.980 31.823 0.084 0.000 0.958 769 V HN 0.346 nan 8.190 nan 0.000 0.481 770 K N 5.574 126.050 120.400 0.126 0.000 2.259 770 K HA 0.779 5.100 4.320 0.001 0.000 0.252 770 K C -0.825 175.892 176.600 0.196 0.000 0.936 770 K CA -0.401 55.947 56.287 0.100 0.000 0.810 770 K CB 2.173 34.682 32.500 0.015 0.000 1.143 770 K HN 0.614 nan 8.250 nan 0.000 0.427 771 F N -1.416 118.525 119.950 -0.016 0.000 2.686 771 F HA 0.553 5.081 4.527 0.001 0.000 0.311 771 F C -1.172 174.615 175.800 -0.021 0.000 1.128 771 F CA -1.399 56.584 58.000 -0.028 0.000 0.946 771 F CB 1.152 40.138 39.000 -0.024 0.000 1.336 771 F HN 0.119 nan 8.300 nan 0.000 0.457 772 K N 1.396 121.822 120.400 0.045 0.000 2.130 772 K HA 0.609 4.929 4.320 0.001 0.000 0.268 772 K C -0.993 175.685 176.600 0.129 0.000 0.983 772 K CA -0.897 55.367 56.287 -0.039 0.000 0.893 772 K CB 1.825 34.175 32.500 -0.250 0.000 1.066 772 K HN 0.742 nan 8.250 nan 0.000 0.450 773 R N 3.444 124.044 120.500 0.167 0.000 2.533 773 R HA 0.300 4.641 4.340 0.001 0.000 0.288 773 R C -2.778 173.642 176.300 0.201 0.000 1.039 773 R CA -1.860 54.363 56.100 0.204 0.000 0.909 773 R CB 1.421 31.763 30.300 0.069 0.000 1.195 773 R HN 0.367 nan 8.270 nan 0.000 0.438 774 P HA -0.043 nan 4.420 nan 0.000 0.266 774 P C -0.855 176.389 177.300 -0.094 0.000 1.195 774 P CA -0.310 62.707 63.100 -0.138 0.000 0.768 774 P CB 0.678 32.283 31.700 -0.158 0.000 0.838 775 L N 6.202 127.345 121.223 -0.132 0.000 2.276 775 L HA 0.434 4.775 4.340 0.001 0.000 0.286 775 L C -2.241 174.576 176.870 -0.089 0.000 1.061 775 L CA -2.233 52.559 54.840 -0.081 0.000 0.807 775 L CB 0.552 42.573 42.059 -0.064 0.000 1.177 775 L HN 0.232 nan 8.230 nan 0.000 0.429 776 P HA 0.083 nan 4.420 nan 0.000 0.271 776 P C -1.116 176.160 177.300 -0.040 0.000 1.218 776 P CA -0.174 62.883 63.100 -0.072 0.000 0.780 776 P CB 0.383 32.059 31.700 -0.039 0.000 0.901 777 N N 3.041 121.717 118.700 -0.041 0.000 2.422 777 N HA 0.127 4.867 4.740 0.001 0.000 0.264 777 N C -1.499 174.067 175.510 0.093 0.000 1.063 777 N CA -1.683 51.384 53.050 0.029 0.000 0.959 777 N CB 0.697 39.207 38.487 0.038 0.000 1.087 777 N HN 0.217 nan 8.380 nan 0.000 0.483 778 P HA -0.030 nan 4.420 nan 0.000 0.217 778 P C 0.001 177.350 177.300 0.081 0.000 1.151 778 P CA 0.944 64.085 63.100 0.069 0.000 0.828 778 P CB 0.289 32.013 31.700 0.041 0.000 0.788 779 D N -1.544 118.910 120.400 0.090 0.000 2.363 779 D HA -0.008 4.633 4.640 0.001 0.000 0.226 779 D C 0.288 176.651 176.300 0.105 0.000 1.020 779 D CA 0.104 54.152 54.000 0.079 0.000 0.892 779 D CB -0.698 40.148 40.800 0.077 0.000 0.900 779 D HN 0.198 nan 8.370 nan 0.000 0.531 780 F N 1.541 121.486 119.950 -0.008 0.000 2.495 780 F HA 0.163 4.691 4.527 0.001 0.000 0.365 780 F C 0.070 175.859 175.800 -0.018 0.000 1.090 780 F CA -0.583 57.403 58.000 -0.023 0.000 1.235 780 F CB 0.728 39.704 39.000 -0.041 0.000 1.119 780 F HN -0.296 nan 8.300 nan 0.000 0.562 781 D N 8.070 127.937 120.400 -0.887 0.000 2.471 781 D HA 0.351 4.991 4.640 0.001 0.000 0.245 781 D C -1.993 173.671 176.300 -1.059 0.000 1.116 781 D CA -2.194 51.371 54.000 -0.726 0.000 0.853 781 D CB 1.654 42.256 40.800 -0.331 0.000 1.123 781 D HN 0.243 nan 8.370 nan 0.000 0.540 782 P HA 0.002 nan 4.420 nan 0.000 0.241 782 P C 0.701 177.883 177.300 -0.196 0.000 1.191 782 P CA 0.303 63.134 63.100 -0.449 0.000 0.771 782 P CB 0.480 32.136 31.700 -0.074 0.000 0.929 783 N N 0.414 118.999 118.700 -0.192 0.000 2.207 783 N HA -0.054 4.687 4.740 0.001 0.000 0.182 783 N C 0.641 176.108 175.510 -0.072 0.000 1.020 783 N CA 0.887 53.878 53.050 -0.098 0.000 0.858 783 N CB -0.152 38.286 38.487 -0.083 0.000 0.991 783 N HN 0.026 nan 8.380 nan 0.000 0.427 784 K N 1.082 121.425 120.400 -0.095 0.000 2.185 784 K HA 0.070 4.390 4.320 0.001 0.000 0.271 784 K C -0.226 176.374 176.600 0.001 0.000 1.013 784 K CA -0.539 55.722 56.287 -0.043 0.000 0.943 784 K CB 0.826 33.301 32.500 -0.041 0.000 0.998 784 K HN 0.280 nan 8.250 nan 0.000 0.468 785 N N 1.374 120.094 118.700 0.033 0.000 2.416 785 N HA -0.057 4.684 4.740 0.001 0.000 0.246 785 N C -1.361 174.240 175.510 0.152 0.000 1.260 785 N CA 0.237 53.328 53.050 0.069 0.000 0.897 785 N CB 0.355 38.866 38.487 0.039 0.000 1.110 785 N HN 0.408 nan 8.380 nan 0.000 0.439 786 Y N 3.565 123.869 120.300 0.007 0.000 2.358 786 Y HA 0.397 4.947 4.550 0.001 0.000 0.324 786 Y C -1.560 174.339 175.900 -0.001 0.000 1.123 786 Y CA -0.881 57.225 58.100 0.011 0.000 1.067 786 Y CB 0.631 39.108 38.460 0.030 0.000 1.230 786 Y HN 0.291 nan 8.280 nan 0.000 0.429 787 I N 8.238 128.443 120.570 -0.609 0.000 2.404 787 I HA 0.410 4.580 4.170 0.001 0.000 0.293 787 I C -2.348 173.272 176.117 -0.827 0.000 0.992 787 I CA -2.476 58.506 61.300 -0.531 0.000 1.149 787 I CB 1.715 39.570 38.000 -0.242 0.000 1.315 787 I HN 0.523 nan 8.210 nan 0.000 0.446 788 P HA 0.327 nan 4.420 nan 0.000 0.272 788 P C 0.719 177.753 177.300 -0.443 0.000 1.223 788 P CA -0.412 62.375 63.100 -0.522 0.000 0.784 788 P CB 0.812 32.354 31.700 -0.264 0.000 0.923 789 R N 0.390 120.551 120.500 -0.566 0.000 2.103 789 R HA -0.151 4.190 4.340 0.001 0.000 0.242 789 R C 2.181 178.178 176.300 -0.505 0.000 1.142 789 R CA 1.903 57.538 56.100 -0.775 0.000 0.960 789 R CB -0.914 28.562 30.300 -1.372 0.000 0.858 789 R HN 0.464 nan 8.270 nan 0.000 0.439 790 S N 0.095 115.507 115.700 -0.480 0.000 2.469 790 S HA -0.095 4.376 4.470 0.001 0.000 0.238 790 S C 1.370 175.926 174.600 -0.072 0.000 0.998 790 S CA 1.042 59.117 58.200 -0.209 0.000 0.957 790 S CB 0.101 63.234 63.200 -0.111 0.000 0.764 790 S HN 0.260 nan 8.310 nan 0.000 0.514 791 Q N 0.289 120.023 119.800 -0.111 0.000 2.219 791 Q HA 0.268 4.608 4.340 0.001 0.000 0.209 791 Q C -0.272 175.710 176.000 -0.031 0.000 0.854 791 Q CA 0.053 55.818 55.803 -0.064 0.000 0.960 791 Q CB 0.653 29.338 28.738 -0.087 0.000 1.116 791 Q HN 0.457 nan 8.270 nan 0.000 0.500 792 R N 0.233 120.738 120.500 0.008 0.000 2.387 792 R HA 0.388 4.728 4.340 0.001 0.000 0.314 792 R C 0.899 177.267 176.300 0.113 0.000 0.958 792 R CA -0.440 55.711 56.100 0.084 0.000 0.846 792 R CB 1.380 31.791 30.300 0.186 0.000 1.147 792 R HN -0.028 nan 8.270 nan 0.000 0.447 793 R N 1.591 122.124 120.500 0.054 0.000 2.127 793 R HA -0.163 4.178 4.340 0.001 0.000 0.238 793 R C 1.677 177.964 176.300 -0.021 0.000 1.134 793 R CA 1.611 57.711 56.100 0.000 0.000 0.975 793 R CB 0.144 30.448 30.300 0.006 0.000 0.865 793 R HN 0.652 nan 8.270 nan 0.000 0.447 794 E N -0.091 120.141 120.200 0.053 0.000 2.347 794 E HA -0.162 4.188 4.350 0.001 0.000 0.196 794 E C -0.186 176.436 176.600 0.036 0.000 1.008 794 E CA 0.571 56.993 56.400 0.037 0.000 0.852 794 E CB -0.102 29.548 29.700 -0.084 0.000 0.783 794 E HN 0.263 nan 8.360 nan 0.000 0.505 795 W N 1.256 122.630 121.300 0.123 0.000 2.361 795 W HA 0.326 4.986 4.660 0.001 0.000 0.309 795 W C -0.215 176.442 176.519 0.229 0.000 1.122 795 W CA -0.447 57.040 57.345 0.235 0.000 1.208 795 W CB 0.782 30.290 29.460 0.080 0.000 1.246 795 W HN -0.005 nan 8.180 nan 0.000 0.490 796 H N 0.764 120.155 119.070 0.534 0.000 2.572 796 H HA 0.427 4.983 4.556 0.001 0.000 0.359 796 H C -0.560 174.926 175.328 0.264 0.000 1.134 796 H CA -0.923 55.327 56.048 0.337 0.000 1.187 796 H CB 1.392 31.275 29.762 0.202 0.000 1.597 796 H HN 0.047 nan 8.280 nan 0.000 0.524 797 V N 3.948 123.938 119.914 0.126 0.000 2.427 797 V HA 0.122 4.242 4.120 0.001 0.000 0.268 797 V C -0.205 175.943 176.094 0.090 0.000 1.046 797 V CA -0.295 61.952 62.300 -0.088 0.000 0.970 797 V CB 0.528 32.242 31.823 -0.180 0.000 1.001 797 V HN 0.461 nan 8.190 nan 0.000 0.476 798 V N 4.828 124.843 119.914 0.167 0.000 2.357 798 V HA 0.522 4.643 4.120 0.001 0.000 0.284 798 V C 0.873 177.038 176.094 0.117 0.000 1.018 798 V CA -0.503 61.883 62.300 0.143 0.000 0.841 798 V CB 1.545 33.439 31.823 0.118 0.000 0.991 798 V HN 0.930 nan 8.190 nan 0.000 0.437 799 G N 3.980 112.809 108.800 0.047 0.000 2.361 799 G HA2 0.410 4.370 3.960 0.001 0.000 0.260 799 G HA3 0.410 4.370 3.960 0.001 0.000 0.260 799 G C 0.475 175.396 174.900 0.035 0.000 1.261 799 G CA -0.171 44.952 45.100 0.037 0.000 0.897 799 G HN 0.739 nan 8.290 nan 0.000 0.499 800 L N 1.678 122.954 121.223 0.090 0.000 2.642 800 L HA 0.393 4.733 4.340 0.001 0.000 0.233 800 L C 0.015 176.917 176.870 0.054 0.000 1.077 800 L CA 0.050 54.939 54.840 0.082 0.000 0.879 800 L CB 0.357 42.513 42.059 0.162 0.000 1.151 800 L HN 0.399 nan 8.230 nan 0.000 0.495 801 L N 0.101 121.388 121.223 0.108 0.000 2.543 801 L HA 0.798 5.139 4.340 0.001 0.000 0.265 801 L C -0.521 176.472 176.870 0.206 0.000 0.945 801 L CA 0.218 55.134 54.840 0.126 0.000 0.869 801 L CB 1.704 43.841 42.059 0.131 0.000 1.294 801 L HN 0.085 nan 8.230 nan 0.000 0.405 802 G N 3.349 112.212 108.800 0.105 0.000 2.331 802 G HA2 0.029 3.990 3.960 0.001 0.000 0.402 802 G HA3 0.029 3.990 3.960 0.001 0.000 0.402 802 G C -1.549 173.359 174.900 0.014 0.000 1.275 802 G CA -0.773 44.392 45.100 0.108 0.000 1.003 802 G HN 0.709 nan 8.290 nan 0.000 0.500 803 Q N -0.224 119.582 119.800 0.010 0.000 2.307 803 Q HA 0.619 4.960 4.340 0.001 0.000 0.259 803 Q C -0.085 175.897 176.000 -0.029 0.000 0.998 803 Q CA 0.324 56.120 55.803 -0.011 0.000 0.923 803 Q CB 1.044 29.783 28.738 0.000 0.000 1.196 803 Q HN 0.465 nan 8.270 nan 0.000 0.416 804 I N 1.258 121.803 120.570 -0.043 0.000 2.686 804 I HA 0.495 4.666 4.170 0.001 0.000 0.295 804 I C -0.537 175.559 176.117 -0.035 0.000 1.114 804 I CA -1.168 60.104 61.300 -0.047 0.000 1.038 804 I CB 2.047 40.004 38.000 -0.071 0.000 1.238 804 I HN 0.534 nan 8.210 nan 0.000 0.420 805 A N 5.571 128.375 122.820 -0.026 0.000 2.409 805 A HA 0.692 5.013 4.320 0.001 0.000 0.262 805 A C -0.482 177.089 177.584 -0.022 0.000 1.113 805 A CA -0.188 51.840 52.037 -0.015 0.000 0.790 805 A CB 0.409 19.403 19.000 -0.010 0.000 1.046 805 A HN 0.458 nan 8.150 nan 0.000 0.496 806 V N 3.613 123.521 119.914 -0.009 0.000 2.709 806 V HA 0.362 4.482 4.120 0.001 0.000 0.308 806 V C 0.189 176.276 176.094 -0.012 0.000 1.062 806 V CA -0.862 61.428 62.300 -0.017 0.000 0.901 806 V CB 1.930 33.763 31.823 0.017 0.000 1.003 806 V HN 1.005 nan 8.190 nan 0.000 0.425 807 R N 3.936 124.384 120.500 -0.088 0.000 2.489 807 R HA 0.503 4.843 4.340 0.001 0.000 0.287 807 R C -0.264 176.060 176.300 0.040 0.000 1.053 807 R CA 0.087 56.143 56.100 -0.074 0.000 1.036 807 R CB 0.443 30.508 30.300 -0.391 0.000 0.966 807 R HN 0.775 nan 8.270 nan 0.000 0.432 808 I N -1.079 119.579 120.570 0.147 0.000 2.785 808 I HA 0.473 4.644 4.170 0.001 0.000 0.302 808 I C -0.531 175.724 176.117 0.230 0.000 1.069 808 I CA -1.290 60.098 61.300 0.146 0.000 1.045 808 I CB 2.175 40.245 38.000 0.117 0.000 1.236 808 I HN 0.505 nan 8.210 nan 0.000 0.429 809 D N 3.238 123.711 120.400 0.121 0.000 2.511 809 D HA 0.098 4.738 4.640 0.001 0.000 0.276 809 D C 0.832 176.949 176.300 -0.305 0.000 1.220 809 D CA -0.253 53.746 54.000 -0.002 0.000 1.077 809 D CB 0.429 41.203 40.800 -0.043 0.000 1.126 809 D HN 0.708 nan 8.370 nan 0.000 0.583 810 E N -0.842 118.858 120.200 -0.834 0.000 2.418 810 E HA -0.145 4.206 4.350 0.001 0.000 0.197 810 E C 1.221 177.631 176.600 -0.315 0.000 1.026 810 E CA 1.337 57.263 56.400 -0.790 0.000 0.862 810 E CB -0.813 28.316 29.700 -0.952 0.000 0.799 810 E HN 0.593 nan 8.360 nan 0.000 0.518 811 T N -1.532 112.886 114.554 -0.228 0.000 3.065 811 T HA 0.184 4.534 4.350 0.001 0.000 0.252 811 T C 0.938 175.563 174.700 -0.126 0.000 1.099 811 T CA -0.204 61.805 62.100 -0.151 0.000 1.063 811 T CB -0.039 68.757 68.868 -0.119 0.000 0.948 811 T HN -0.059 nan 8.240 nan 0.000 0.506 812 V N 2.089 121.947 119.914 -0.093 0.000 2.614 812 V HA 0.375 4.496 4.120 0.001 0.000 0.291 812 V C 0.001 176.057 176.094 -0.064 0.000 1.049 812 V CA -0.281 61.987 62.300 -0.054 0.000 1.038 812 V CB 0.825 32.650 31.823 0.003 0.000 0.980 812 V HN 0.411 nan 8.190 nan 0.000 0.481 813 K N 3.244 123.594 120.400 -0.082 0.000 2.422 813 K HA 0.394 4.714 4.320 0.001 0.000 0.251 813 K C -0.608 176.036 176.600 0.073 0.000 0.933 813 K CA -0.760 55.480 56.287 -0.078 0.000 0.798 813 K CB 2.288 34.591 32.500 -0.328 0.000 1.238 813 K HN 0.707 nan 8.250 nan 0.000 0.428 814 Q N 0.658 120.514 119.800 0.092 0.000 2.283 814 Q HA 0.009 4.349 4.340 0.001 0.000 0.301 814 Q C 0.664 176.781 176.000 0.195 0.000 1.063 814 Q CA 1.858 57.733 55.803 0.118 0.000 0.952 814 Q CB 0.172 28.957 28.738 0.079 0.000 1.166 814 Q HN 0.884 nan 8.270 nan 0.000 0.381 815 G N 2.711 111.593 108.800 0.138 0.000 2.199 815 G HA2 -0.243 3.717 3.960 0.001 0.000 0.254 815 G HA3 -0.243 3.717 3.960 0.001 0.000 0.254 815 G C -0.024 174.883 174.900 0.011 0.000 0.982 815 G CA 0.248 45.392 45.100 0.072 0.000 0.632 815 G HN 0.805 nan 8.290 nan 0.000 0.529 816 H N 0.097 119.183 119.070 0.028 0.000 2.630 816 H HA 0.649 5.205 4.556 0.001 0.000 0.343 816 H C 0.097 175.445 175.328 0.033 0.000 1.232 816 H CA -0.019 56.042 56.048 0.022 0.000 1.294 816 H CB 1.631 31.400 29.762 0.013 0.000 1.746 816 H HN 0.232 nan 8.280 nan 0.000 0.593 817 S N 0.418 116.206 115.700 0.147 0.000 2.713 817 S HA 0.450 4.921 4.470 0.001 0.000 0.277 817 S C 0.286 174.929 174.600 0.071 0.000 1.168 817 S CA -0.742 57.507 58.200 0.081 0.000 0.994 817 S CB 0.737 63.940 63.200 0.005 0.000 1.054 817 S HN 0.488 nan 8.310 nan 0.000 0.555 818 I N -1.444 119.143 120.570 0.029 0.000 2.934 818 I HA 0.742 4.912 4.170 0.001 0.000 0.306 818 I C -1.379 174.716 176.117 -0.036 0.000 1.110 818 I CA -0.905 60.413 61.300 0.031 0.000 1.019 818 I CB 2.116 40.179 38.000 0.106 0.000 1.227 818 I HN 0.271 nan 8.210 nan 0.000 0.434 819 D N 1.865 122.257 120.400 -0.014 0.000 2.654 819 D HA 0.826 5.467 4.640 0.001 0.000 0.255 819 D C -0.919 175.390 176.300 0.015 0.000 1.101 819 D CA -0.412 53.573 54.000 -0.026 0.000 1.116 819 D CB 2.095 42.877 40.800 -0.030 0.000 1.348 819 D HN 0.858 nan 8.370 nan 0.000 0.609 820 A N -0.084 122.746 122.820 0.016 0.000 2.386 820 A HA 0.674 4.994 4.320 0.001 0.000 0.311 820 A C -1.291 176.311 177.584 0.030 0.000 1.068 820 A CA -0.547 51.514 52.037 0.040 0.000 0.743 820 A CB 1.347 20.379 19.000 0.054 0.000 1.258 820 A HN 0.225 nan 8.150 nan 0.000 0.429 821 V N 1.449 121.389 119.914 0.044 0.000 2.482 821 V HA 0.586 4.707 4.120 0.001 0.000 0.295 821 V C 0.959 177.088 176.094 0.057 0.000 1.026 821 V CA 0.385 62.708 62.300 0.037 0.000 0.856 821 V CB 1.082 32.923 31.823 0.031 0.000 1.001 821 V HN 2.118 nan 8.190 nan 0.000 0.424 822 G N 3.537 112.359 108.800 0.037 0.000 2.283 822 G HA2 0.028 3.989 3.960 0.001 0.000 0.280 822 G HA3 0.028 3.989 3.960 0.001 0.000 0.280 822 G C 1.229 176.176 174.900 0.080 0.000 1.029 822 G CA 0.901 46.019 45.100 0.030 0.000 0.840 822 G HN 2.385 nan 8.290 nan 0.000 0.505 823 G N -3.280 105.579 108.800 0.097 0.000 2.184 823 G HA2 -0.050 3.910 3.960 0.001 0.000 0.264 823 G HA3 -0.050 3.910 3.960 0.001 0.000 0.264 823 G C 0.405 175.470 174.900 0.274 0.000 0.975 823 G CA 0.663 45.885 45.100 0.203 0.000 0.642 823 G HN 1.675 nan 8.290 nan 0.000 0.536 824 V N 1.133 121.161 119.914 0.190 0.000 2.472 824 V HA 0.771 4.891 4.120 0.001 0.000 0.290 824 V C 0.929 177.077 176.094 0.090 0.000 1.037 824 V CA -0.465 61.906 62.300 0.118 0.000 0.908 824 V CB 1.519 33.419 31.823 0.128 0.000 0.985 824 V HN 1.085 nan 8.190 nan 0.000 0.454 825 A N 3.491 126.357 122.820 0.077 0.000 2.477 825 A HA 0.542 4.862 4.320 0.001 0.000 0.246 825 A C 0.320 177.934 177.584 0.050 0.000 1.078 825 A CA 0.322 52.404 52.037 0.074 0.000 0.770 825 A CB 0.422 19.473 19.000 0.084 0.000 1.011 825 A HN 0.823 nan 8.150 nan 0.000 0.494 826 T N 0.439 115.012 114.554 0.032 0.000 2.916 826 T HA 0.429 4.779 4.350 0.001 0.000 0.292 826 T C -0.549 174.149 174.700 -0.003 0.000 1.064 826 T CA -0.461 61.640 62.100 0.002 0.000 1.011 826 T CB 1.106 69.971 68.868 -0.005 0.000 1.152 826 T HN 0.779 nan 8.240 nan 0.000 0.510 827 D N 0.470 120.854 120.400 -0.027 0.000 2.493 827 D HA 0.471 5.112 4.640 0.001 0.000 0.240 827 D C 0.464 176.760 176.300 -0.007 0.000 1.142 827 D CA 1.466 55.451 54.000 -0.025 0.000 0.872 827 D CB 0.128 40.889 40.800 -0.064 0.000 1.173 827 D HN 0.803 nan 8.370 nan 0.000 0.467 828 G N 2.258 111.064 108.800 0.011 0.000 2.604 828 G HA2 0.132 4.092 3.960 0.001 0.000 0.242 828 G HA3 0.132 4.092 3.960 0.001 0.000 0.242 828 G C -0.505 174.388 174.900 -0.012 0.000 1.208 828 G CA -0.435 44.661 45.100 -0.008 0.000 0.912 828 G HN 0.421 nan 8.290 nan 0.000 0.502 829 D N 0.333 120.696 120.400 -0.061 0.000 2.474 829 D HA 0.155 4.796 4.640 0.001 0.000 0.213 829 D C -0.008 176.200 176.300 -0.155 0.000 1.120 829 D CA 0.030 53.984 54.000 -0.078 0.000 0.836 829 D CB 0.567 41.324 40.800 -0.071 0.000 1.019 829 D HN 0.182 nan 8.370 nan 0.000 0.507 830 N N 0.993 119.529 118.700 -0.272 0.000 2.473 830 N HA 0.310 5.050 4.740 0.001 0.000 0.291 830 N C 0.401 175.635 175.510 -0.460 0.000 1.083 830 N CA -0.144 52.532 53.050 -0.624 0.000 0.951 830 N CB 1.720 39.516 38.487 -1.152 0.000 1.164 830 N HN -0.048 nan 8.380 nan 0.000 0.480 831 F N -0.805 119.159 119.950 0.023 0.000 2.183 831 F HA -0.308 4.219 4.527 0.001 0.000 0.318 831 F C -0.097 175.720 175.800 0.027 0.000 0.131 831 F CA -0.283 57.733 58.000 0.026 0.000 0.912 831 F CB -0.518 38.499 39.000 0.029 0.000 4.135 831 F HN 0.327 nan 8.300 nan 0.000 0.137 832 I N 0.808 121.535 120.570 0.262 0.000 2.534 832 I HA 0.374 4.545 4.170 0.001 0.000 0.288 832 I C -0.906 175.293 176.117 0.136 0.000 1.077 832 I CA -1.006 60.382 61.300 0.148 0.000 1.051 832 I CB 1.867 39.926 38.000 0.098 0.000 1.234 832 I HN 0.271 nan 8.210 nan 0.000 0.425 833 V N 6.589 126.578 119.914 0.125 0.000 2.439 833 V HA 0.063 4.184 4.120 0.001 0.000 0.271 833 V C 0.976 177.117 176.094 0.080 0.000 1.040 833 V CA 0.240 62.602 62.300 0.104 0.000 1.002 833 V CB 0.847 32.735 31.823 0.108 0.000 1.000 833 V HN 0.844 nan 8.190 nan 0.000 0.477 834 Q N 3.254 123.091 119.800 0.062 0.000 2.033 834 Q HA 0.024 4.364 4.340 0.001 0.000 0.196 834 Q C 0.500 176.526 176.000 0.044 0.000 0.970 834 Q CA 1.217 57.048 55.803 0.048 0.000 0.828 834 Q CB 0.389 29.148 28.738 0.036 0.000 0.895 834 Q HN 0.959 nan 8.270 nan 0.000 0.440 835 E N -0.636 119.590 120.200 0.042 0.000 2.378 835 E HA 0.303 4.654 4.350 0.001 0.000 0.283 835 E C -1.357 175.266 176.600 0.038 0.000 0.979 835 E CA -0.441 55.982 56.400 0.038 0.000 0.795 835 E CB 0.825 30.542 29.700 0.028 0.000 1.221 835 E HN 0.006 nan 8.360 nan 0.000 0.428 836 I N 3.500 124.092 120.570 0.037 0.000 2.322 836 I HA 0.098 4.268 4.170 0.001 0.000 0.292 836 I C 1.241 177.375 176.117 0.027 0.000 1.060 836 I CA -0.113 61.209 61.300 0.037 0.000 1.309 836 I CB 1.038 39.062 38.000 0.040 0.000 1.415 836 I HN 0.807 nan 8.210 nan 0.000 0.492 837 T N -0.020 114.549 114.554 0.025 0.000 3.044 837 T HA 0.050 4.401 4.350 0.001 0.000 0.255 837 T C 0.793 175.498 174.700 0.007 0.000 1.073 837 T CA 0.337 62.446 62.100 0.015 0.000 1.125 837 T CB 0.063 68.940 68.868 0.014 0.000 0.908 837 T HN 0.471 nan 8.240 nan 0.000 0.480 838 T N 3.835 118.394 114.554 0.009 0.000 2.963 838 T HA 0.480 4.830 4.350 0.001 0.000 0.328 838 T C -2.961 171.734 174.700 -0.008 0.000 1.048 838 T CA -1.250 60.841 62.100 -0.015 0.000 1.033 838 T CB 1.785 70.632 68.868 -0.035 0.000 1.010 838 T HN 0.033 nan 8.240 nan 0.000 0.469 839 P HA 0.024 nan 4.420 nan 0.000 0.267 839 P C -0.573 176.739 177.300 0.020 0.000 1.200 839 P CA -0.446 62.669 63.100 0.025 0.000 0.772 839 P CB 0.298 32.008 31.700 0.017 0.000 0.855 840 Y N 2.904 123.178 120.300 -0.043 0.000 2.620 840 Y HA 0.212 4.762 4.550 0.001 0.000 0.330 840 Y C 0.430 176.292 175.900 -0.064 0.000 1.186 840 Y CA 0.722 58.789 58.100 -0.055 0.000 1.467 840 Y CB 0.024 38.470 38.460 -0.022 0.000 1.262 840 Y HN 0.374 nan 8.280 nan 0.000 0.550 841 T N 4.108 118.292 114.554 -0.617 0.000 2.907 841 T HA 0.456 4.807 4.350 0.001 0.000 0.292 841 T C -0.778 173.498 174.700 -0.706 0.000 1.043 841 T CA -1.350 60.489 62.100 -0.435 0.000 1.003 841 T CB 1.474 70.184 68.868 -0.262 0.000 1.084 841 T HN 0.627 nan 8.240 nan 0.000 0.483 842 K N 1.430 121.672 120.400 -0.263 0.000 2.355 842 K HA 0.139 4.460 4.320 0.001 0.000 0.270 842 K C 0.286 176.788 176.600 -0.162 0.000 1.003 842 K CA -0.055 56.147 56.287 -0.142 0.000 0.957 842 K CB 0.282 32.800 32.500 0.031 0.000 0.939 842 K HN 0.810 nan 8.250 nan 0.000 0.482 843 E N 0.234 120.367 120.200 -0.111 0.000 3.975 843 E HA -0.267 4.083 4.350 0.001 0.000 0.342 843 E C 0.704 177.231 176.600 -0.123 0.000 0.677 843 E CA 1.185 57.536 56.400 -0.081 0.000 1.238 843 E CB -0.700 28.968 29.700 -0.054 0.000 1.665 843 E HN 0.588 nan 8.360 nan 0.000 0.429 844 K N -0.300 119.957 120.400 -0.238 0.000 2.098 844 K HA 0.058 4.378 4.320 0.001 0.000 0.203 844 K C 1.682 178.159 176.600 -0.205 0.000 1.051 844 K CA 1.429 57.530 56.287 -0.310 0.000 0.957 844 K CB -0.022 32.154 32.500 -0.540 0.000 0.738 844 K HN 0.349 nan 8.250 nan 0.000 0.447 845 G N 0.791 109.436 108.800 -0.258 0.000 2.176 845 G HA2 -0.278 3.682 3.960 0.001 0.000 0.253 845 G HA3 -0.278 3.682 3.960 0.001 0.000 0.253 845 G C -0.016 174.987 174.900 0.172 0.000 0.979 845 G CA 0.911 46.013 45.100 0.003 0.000 0.641 845 G HN 0.406 nan 8.290 nan 0.000 0.530 846 Y N -2.343 117.839 120.300 -0.196 0.000 2.656 846 Y HA 0.710 5.260 4.550 0.001 0.000 0.334 846 Y C 0.247 176.096 175.900 -0.085 0.000 1.179 846 Y CA -0.921 57.176 58.100 -0.005 0.000 1.050 846 Y CB 0.538 38.994 38.460 -0.007 0.000 1.308 846 Y HN 0.773 nan 8.280 nan 0.000 0.456 847 G N 0.254 109.155 108.800 0.169 0.000 3.108 847 G HA2 0.678 4.638 3.960 0.001 0.000 0.268 847 G HA3 0.678 4.638 3.960 0.001 0.000 0.268 847 G C -1.909 173.102 174.900 0.185 0.000 1.361 847 G CA -1.226 43.902 45.100 0.047 0.000 1.047 847 G HN 0.723 nan 8.290 nan 0.000 0.540 848 V N -0.235 119.742 119.914 0.105 0.000 2.656 848 V HA 0.795 4.916 4.120 0.001 0.000 0.307 848 V C 0.064 176.196 176.094 0.064 0.000 1.051 848 V CA -0.548 61.812 62.300 0.100 0.000 0.893 848 V CB 1.231 33.104 31.823 0.083 0.000 0.999 848 V HN 1.235 nan 8.190 nan 0.000 0.426 849 A N 4.515 127.369 122.820 0.057 0.000 2.454 849 A HA 0.896 5.217 4.320 0.001 0.000 0.302 849 A C -1.079 176.525 177.584 0.034 0.000 1.079 849 A CA -0.653 51.412 52.037 0.047 0.000 0.731 849 A CB 1.379 20.414 19.000 0.057 0.000 1.299 849 A HN 0.589 nan 8.150 nan 0.000 0.413 850 I N 1.883 122.470 120.570 0.028 0.000 2.371 850 I HA 0.372 4.543 4.170 0.001 0.000 0.290 850 I C -0.233 175.900 176.117 0.026 0.000 1.028 850 I CA -0.277 61.034 61.300 0.018 0.000 1.345 850 I CB 0.675 38.683 38.000 0.014 0.000 1.407 850 I HN 0.253 nan 8.210 nan 0.000 0.501 851 V N 7.023 126.945 119.914 0.012 0.000 2.604 851 V HA 0.317 4.437 4.120 0.001 0.000 0.305 851 V C -0.224 175.858 176.094 -0.020 0.000 1.043 851 V CA -0.915 61.398 62.300 0.022 0.000 0.888 851 V CB 2.436 34.278 31.823 0.032 0.000 0.995 851 V HN 0.471 nan 8.190 nan 0.000 0.429 852 L N 6.640 127.870 121.223 0.013 0.000 2.295 852 L HA 0.458 4.798 4.340 0.001 0.000 0.288 852 L C -0.249 176.578 176.870 -0.071 0.000 1.079 852 L CA 0.476 55.312 54.840 -0.007 0.000 0.830 852 L CB 0.868 42.950 42.059 0.039 0.000 1.200 852 L HN 0.457 nan 8.230 nan 0.000 0.438 853 V N 6.467 126.245 119.914 -0.227 0.000 2.465 853 V HA 0.533 4.654 4.120 0.001 0.000 0.279 853 V C 0.277 176.252 176.094 -0.199 0.000 1.045 853 V CA -0.521 61.454 62.300 -0.543 0.000 0.938 853 V CB 1.113 32.549 31.823 -0.645 0.000 0.986 853 V HN 0.796 nan 8.190 nan 0.000 0.467 854 K N 0.000 120.367 120.400 -0.056 0.000 2.780 854 K HA 0.000 4.320 4.320 0.001 0.000 0.191 854 K CA 0.000 56.333 56.287 0.076 0.000 0.838 854 K CB 0.000 32.559 32.500 0.098 0.000 1.064 854 K HN 0.000 nan 8.250 nan 0.000 0.543