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 3kwu_1_A DATA FIRST_RESID 673 DATA SEQUENCE EFXXXXXXXX XXXXWSAKIS ITVVCAQGLQ AKDKTGSSDP YVTVQVGKTK DATA SEQUENCE KRTKTIYGNL NPVWEENFHF ECHNSSDRIK VRVLDEDDDI KSRVKQRFKR DATA SEQUENCE ESDDFLGQTI IEVRTLSGEM DVWYNLDKRT DKSAVSGAIR LHISVEI 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 673 E HA 0.000 nan 4.350 nan 0.000 0.291 673 E C 0.000 176.271 176.600 -0.548 0.000 1.382 673 E CA 0.000 56.142 56.400 -0.430 0.000 0.976 673 E CB 0.000 29.306 29.700 -0.657 0.000 0.812 688 S N 1.472 117.310 115.700 0.229 0.000 2.647 688 S HA 0.784 5.260 4.470 0.010 0.000 0.300 688 S C -0.838 173.830 174.600 0.113 0.000 1.129 688 S CA -0.018 58.175 58.200 -0.012 0.000 1.029 688 S CB 0.920 64.075 63.200 -0.074 0.000 1.007 688 S HN 1.034 nan 8.310 nan 0.000 0.484 689 A N 4.597 127.490 122.820 0.122 0.000 2.324 689 A HA 0.737 5.063 4.320 0.010 0.000 0.330 689 A C -0.658 176.941 177.584 0.025 0.000 1.165 689 A CA -0.794 51.311 52.037 0.112 0.000 0.813 689 A CB 0.798 19.908 19.000 0.183 0.000 1.197 689 A HN 0.788 nan 8.150 nan 0.000 0.484 690 K N 1.895 122.304 120.400 0.015 0.000 2.240 690 K HA 0.543 4.869 4.320 0.010 0.000 0.271 690 K C -1.256 175.350 176.600 0.010 0.000 1.018 690 K CA 0.090 56.377 56.287 -0.001 0.000 0.874 690 K CB 1.502 33.973 32.500 -0.048 0.000 1.098 690 K HN 0.605 nan 8.250 nan 0.000 0.458 691 I N 1.724 122.336 120.570 0.070 0.000 2.339 691 I HA 0.113 4.289 4.170 0.010 0.000 0.290 691 I C -0.058 176.144 176.117 0.142 0.000 0.994 691 I CA -0.462 60.901 61.300 0.105 0.000 1.191 691 I CB 1.852 39.940 38.000 0.146 0.000 1.343 691 I HN 0.463 nan 8.210 nan 0.000 0.458 692 S N 7.933 123.691 115.700 0.096 0.000 2.498 692 S HA 0.565 5.041 4.470 0.010 0.000 0.324 692 S C -0.727 174.016 174.600 0.239 0.000 1.071 692 S CA -0.563 57.740 58.200 0.173 0.000 1.113 692 S CB 0.507 63.729 63.200 0.036 0.000 0.976 692 S HN 0.539 nan 8.310 nan 0.000 0.462 693 I N 5.025 125.794 120.570 0.331 0.000 2.418 693 I HA 0.459 4.634 4.170 0.010 0.000 0.287 693 I C -0.739 175.552 176.117 0.291 0.000 1.008 693 I CA -0.203 61.268 61.300 0.285 0.000 1.104 693 I CB 1.749 39.911 38.000 0.270 0.000 1.264 693 I HN 0.479 nan 8.210 nan 0.000 0.438 694 T N 6.830 121.516 114.554 0.220 0.000 2.749 694 T HA 0.303 4.659 4.350 0.010 0.000 0.287 694 T C -0.163 174.636 174.700 0.166 0.000 0.970 694 T CA -0.355 61.842 62.100 0.161 0.000 0.980 694 T CB 1.335 70.274 68.868 0.118 0.000 0.924 694 T HN 0.308 nan 8.240 nan 0.000 0.456 695 V N 5.662 125.688 119.914 0.186 0.000 2.356 695 V HA 0.072 4.198 4.120 0.010 0.000 0.258 695 V C 1.268 177.492 176.094 0.216 0.000 1.065 695 V CA 0.010 62.402 62.300 0.152 0.000 0.935 695 V CB 0.308 32.176 31.823 0.075 0.000 1.061 695 V HN 0.823 nan 8.190 nan 0.000 0.484 696 V N 4.069 124.083 119.914 0.167 0.000 2.283 696 V HA 0.016 4.142 4.120 0.010 0.000 0.239 696 V C 0.856 177.085 176.094 0.225 0.000 1.035 696 V CA 1.428 63.805 62.300 0.129 0.000 1.018 696 V CB 0.213 32.028 31.823 -0.014 0.000 0.658 696 V HN 1.012 nan 8.190 nan 0.000 0.459 697 C N -1.960 117.463 119.300 0.205 0.000 3.275 697 C HA 0.884 5.350 4.460 0.010 0.000 0.340 697 C C -0.487 174.641 174.990 0.230 0.000 1.366 697 C CA -0.710 58.397 59.018 0.148 0.000 1.227 697 C CB 0.915 28.668 27.740 0.022 0.000 1.512 697 C HN 0.715 nan 8.230 nan 0.000 0.461 698 A N 0.452 123.378 122.820 0.176 0.000 2.479 698 A HA 0.948 5.273 4.320 0.010 0.000 0.296 698 A C -1.211 176.536 177.584 0.271 0.000 1.121 698 A CA -0.312 51.918 52.037 0.323 0.000 0.743 698 A CB 1.956 21.167 19.000 0.351 0.000 1.323 698 A HN 1.317 nan 8.150 nan 0.000 0.415 699 Q N -0.573 119.409 119.800 0.304 0.000 2.331 699 Q HA 0.537 4.883 4.340 0.010 0.000 0.272 699 Q C 0.151 176.192 176.000 0.067 0.000 1.062 699 Q CA 0.656 56.540 55.803 0.136 0.000 0.806 699 Q CB 1.815 30.578 28.738 0.042 0.000 1.312 699 Q HN 2.451 nan 8.270 nan 0.000 0.431 700 G N 2.749 111.562 108.800 0.022 0.000 2.160 700 G HA2 -0.234 3.732 3.960 0.010 0.000 0.244 700 G HA3 -0.234 3.732 3.960 0.010 0.000 0.244 700 G C -0.325 174.582 174.900 0.012 0.000 1.022 700 G CA 0.308 45.411 45.100 0.004 0.000 0.741 700 G HN 0.512 nan 8.290 nan 0.000 0.508 701 L N -0.097 121.137 121.223 0.019 0.000 2.467 701 L HA 0.248 4.594 4.340 0.010 0.000 0.270 701 L C 1.358 178.227 176.870 -0.002 0.000 1.205 701 L CA -0.221 54.624 54.840 0.008 0.000 0.828 701 L CB 0.362 42.429 42.059 0.015 0.000 1.101 701 L HN 0.298 nan 8.230 nan 0.000 0.479 702 Q N 1.131 120.925 119.800 -0.010 0.000 2.394 702 Q HA 0.380 4.726 4.340 0.010 0.000 0.248 702 Q C -0.206 175.795 176.000 0.002 0.000 0.992 702 Q CA -0.567 55.235 55.803 -0.002 0.000 0.888 702 Q CB 1.127 29.864 28.738 -0.000 0.000 1.257 702 Q HN 0.722 nan 8.270 nan 0.000 0.462 703 A N 2.318 125.144 122.820 0.010 0.000 2.354 703 A HA 0.170 4.496 4.320 0.010 0.000 0.281 703 A C 0.082 177.680 177.584 0.022 0.000 1.174 703 A CA -0.231 51.816 52.037 0.016 0.000 0.828 703 A CB 0.174 19.184 19.000 0.018 0.000 1.099 703 A HN 0.704 nan 8.150 nan 0.000 0.516 704 K N 1.903 122.318 120.400 0.026 0.000 2.564 704 K HA 0.161 4.487 4.320 0.010 0.000 0.205 704 K C -1.020 175.604 176.600 0.040 0.000 1.053 704 K CA -0.179 56.128 56.287 0.033 0.000 1.072 704 K CB 0.579 33.097 32.500 0.030 0.000 0.822 704 K HN 0.671 nan 8.250 nan 0.000 0.497 705 D N 1.046 121.471 120.400 0.041 0.000 2.433 705 D HA 0.066 4.712 4.640 0.010 0.000 0.236 705 D C 0.854 177.178 176.300 0.040 0.000 1.026 705 D CA -0.384 53.643 54.000 0.046 0.000 0.884 705 D CB 1.769 42.602 40.800 0.055 0.000 1.384 705 D HN -0.037 nan 8.370 nan 0.000 0.477 706 K N -1.037 119.387 120.400 0.040 0.000 2.280 706 K HA -0.132 4.194 4.320 0.010 0.000 0.202 706 K C 1.125 177.744 176.600 0.032 0.000 1.047 706 K CA 1.365 57.673 56.287 0.035 0.000 0.942 706 K CB -0.408 32.112 32.500 0.035 0.000 0.739 706 K HN 0.377 nan 8.250 nan 0.000 0.457 707 T N -2.956 111.619 114.554 0.035 0.000 3.113 707 T HA 0.170 4.526 4.350 0.010 0.000 0.263 707 T C 1.444 176.161 174.700 0.028 0.000 1.143 707 T CA 0.412 62.530 62.100 0.031 0.000 1.090 707 T CB -0.092 68.799 68.868 0.037 0.000 0.922 707 T HN 0.530 nan 8.240 nan 0.000 0.521 708 G N -0.234 108.583 108.800 0.028 0.000 2.141 708 G HA2 -0.167 3.799 3.960 0.010 0.000 0.231 708 G HA3 -0.167 3.799 3.960 0.010 0.000 0.231 708 G C 0.099 175.014 174.900 0.024 0.000 0.984 708 G CA 0.222 45.336 45.100 0.024 0.000 0.660 708 G HN 0.908 nan 8.290 nan 0.000 0.525 709 S N -1.731 113.987 115.700 0.031 0.000 2.851 709 S HA 0.909 5.385 4.470 0.010 0.000 0.313 709 S C -0.206 174.416 174.600 0.036 0.000 1.163 709 S CA 0.627 58.845 58.200 0.030 0.000 0.850 709 S CB 1.917 65.137 63.200 0.035 0.000 1.245 709 S HN 0.843 nan 8.310 nan 0.000 0.558 710 S N 0.541 116.262 115.700 0.035 0.000 2.651 710 S HA 0.544 5.020 4.470 0.010 0.000 0.279 710 S C -2.145 172.480 174.600 0.042 0.000 1.148 710 S CA -0.758 57.465 58.200 0.039 0.000 0.837 710 S CB 1.424 64.637 63.200 0.021 0.000 1.138 710 S HN 0.687 nan 8.310 nan 0.000 0.478 711 D N 2.412 122.838 120.400 0.043 0.000 2.456 711 D HA 0.318 4.964 4.640 0.010 0.000 0.287 711 D C -2.754 173.557 176.300 0.018 0.000 1.186 711 D CA -1.246 52.745 54.000 -0.015 0.000 0.916 711 D CB 1.097 41.897 40.800 0.000 0.000 1.029 711 D HN 0.108 nan 8.370 nan 0.000 0.498 712 P HA 0.196 nan 4.420 nan 0.000 0.279 712 P C -0.841 176.724 177.300 0.442 0.000 1.239 712 P CA -0.230 62.993 63.100 0.205 0.000 0.789 712 P CB 0.391 32.258 31.700 0.278 0.000 0.933 713 Y N -0.118 120.297 120.300 0.193 0.000 2.609 713 Y HA 0.810 5.366 4.550 0.009 0.000 0.342 713 Y C -1.571 174.207 175.900 -0.203 0.000 1.058 713 Y CA -1.578 56.545 58.100 0.039 0.000 1.055 713 Y CB 0.815 39.255 38.460 -0.034 0.000 1.292 713 Y HN 0.040 nan 8.280 nan 0.000 0.476 714 V N 1.795 121.498 119.914 -0.351 0.000 2.540 714 V HA 0.581 4.707 4.120 0.010 0.000 0.302 714 V C -0.329 175.637 176.094 -0.213 0.000 1.035 714 V CA -0.423 61.617 62.300 -0.434 0.000 0.873 714 V CB 1.847 33.232 31.823 -0.730 0.000 0.992 714 V HN 1.009 nan 8.190 nan 0.000 0.428 715 T N 1.561 116.038 114.554 -0.128 0.000 2.902 715 T HA 0.805 5.161 4.350 0.010 0.000 0.283 715 T C -0.720 173.907 174.700 -0.123 0.000 1.009 715 T CA -0.699 61.375 62.100 -0.042 0.000 1.051 715 T CB 1.725 70.686 68.868 0.156 0.000 0.999 715 T HN 0.364 nan 8.240 nan 0.000 0.474 716 V N 2.975 122.808 119.914 -0.136 0.000 2.525 716 V HA 0.529 4.655 4.120 0.010 0.000 0.299 716 V C -0.432 175.587 176.094 -0.124 0.000 1.034 716 V CA -0.762 61.438 62.300 -0.168 0.000 0.863 716 V CB 1.438 33.150 31.823 -0.185 0.000 0.999 716 V HN 1.044 nan 8.190 nan 0.000 0.423 717 Q N 3.373 123.040 119.800 -0.222 0.000 2.337 717 Q HA 0.772 5.118 4.340 0.010 0.000 0.270 717 Q C -1.981 173.814 176.000 -0.342 0.000 1.043 717 Q CA -0.499 55.194 55.803 -0.183 0.000 0.794 717 Q CB 2.500 31.190 28.738 -0.079 0.000 1.281 717 Q HN 0.585 nan 8.270 nan 0.000 0.446 718 V N 4.223 123.926 119.914 -0.351 0.000 2.443 718 V HA 0.648 4.774 4.120 0.010 0.000 0.293 718 V C 0.693 176.764 176.094 -0.040 0.000 1.021 718 V CA 0.306 62.450 62.300 -0.260 0.000 0.848 718 V CB 0.656 32.236 31.823 -0.406 0.000 0.998 718 V HN 1.118 nan 8.190 nan 0.000 0.424 719 G N 5.535 114.318 108.800 -0.028 0.000 2.574 719 G HA2 -0.286 3.680 3.960 0.010 0.000 0.286 719 G HA3 -0.286 3.680 3.960 0.010 0.000 0.286 719 G C 0.588 175.493 174.900 0.008 0.000 1.212 719 G CA 0.657 45.761 45.100 0.007 0.000 0.979 719 G HN 0.695 nan 8.290 nan 0.000 0.557 720 K N 0.654 121.069 120.400 0.024 0.000 2.444 720 K HA 0.209 4.535 4.320 0.010 0.000 0.193 720 K C 0.468 177.092 176.600 0.040 0.000 1.024 720 K CA 0.757 57.052 56.287 0.014 0.000 1.077 720 K CB 0.286 32.788 32.500 0.003 0.000 0.833 720 K HN 0.353 nan 8.250 nan 0.000 0.517 721 T N 1.951 116.567 114.554 0.103 0.000 2.744 721 T HA 0.217 4.573 4.350 0.010 0.000 0.291 721 T C -0.524 174.331 174.700 0.258 0.000 0.957 721 T CA -0.384 61.826 62.100 0.184 0.000 1.002 721 T CB 1.269 70.306 68.868 0.281 0.000 0.919 721 T HN 0.016 nan 8.240 nan 0.000 0.468 722 K N 2.771 123.294 120.400 0.205 0.000 2.316 722 K HA 0.590 4.916 4.320 0.010 0.000 0.251 722 K C -0.784 176.077 176.600 0.436 0.000 0.934 722 K CA -0.816 55.627 56.287 0.259 0.000 0.802 722 K CB 1.131 33.669 32.500 0.064 0.000 1.171 722 K HN 0.429 nan 8.250 nan 0.000 0.426 723 K N 2.118 122.718 120.400 0.332 0.000 2.444 723 K HA 0.531 4.856 4.320 0.010 0.000 0.252 723 K C -1.194 175.199 176.600 -0.344 0.000 0.993 723 K CA -1.178 55.103 56.287 -0.010 0.000 0.847 723 K CB 2.379 34.697 32.500 -0.302 0.000 1.340 723 K HN 0.702 nan 8.250 nan 0.000 0.446 724 R N -1.319 118.809 120.500 -0.620 0.000 2.707 724 R HA 0.401 4.747 4.340 0.010 0.000 0.272 724 R C -0.609 175.542 176.300 -0.247 0.000 1.011 724 R CA -0.897 54.889 56.100 -0.523 0.000 0.893 724 R CB 1.194 31.119 30.300 -0.626 0.000 1.233 724 R HN 0.693 nan 8.270 nan 0.000 0.464 725 T N -0.779 113.699 114.554 -0.126 0.000 2.816 725 T HA 0.298 4.653 4.350 0.010 0.000 0.282 725 T C 0.116 174.818 174.700 0.003 0.000 0.993 725 T CA -0.829 61.292 62.100 0.035 0.000 0.994 725 T CB 0.676 69.379 68.868 -0.275 0.000 1.025 725 T HN 0.554 nan 8.240 nan 0.000 0.529 726 K N 0.685 121.149 120.400 0.107 0.000 2.336 726 K HA 0.244 4.570 4.320 0.010 0.000 0.262 726 K C 0.257 176.980 176.600 0.206 0.000 0.992 726 K CA -0.219 56.134 56.287 0.110 0.000 0.927 726 K CB 0.146 32.736 32.500 0.150 0.000 0.956 726 K HN 0.584 nan 8.250 nan 0.000 0.495 727 T N 2.461 117.056 114.554 0.068 0.000 2.869 727 T HA 0.220 4.576 4.350 0.010 0.000 0.295 727 T C 0.160 174.800 174.700 -0.100 0.000 0.987 727 T CA -0.384 61.711 62.100 -0.008 0.000 1.109 727 T CB 0.335 69.021 68.868 -0.304 0.000 0.932 727 T HN 0.222 nan 8.240 nan 0.000 0.518 728 I N 3.589 124.121 120.570 -0.065 0.000 2.354 728 I HA 0.282 4.458 4.170 0.010 0.000 0.292 728 I C -0.368 175.599 176.117 -0.249 0.000 0.989 728 I CA -0.949 60.267 61.300 -0.141 0.000 1.188 728 I CB 0.862 38.726 38.000 -0.227 0.000 1.342 728 I HN 0.621 nan 8.210 nan 0.000 0.457 729 Y N 2.744 123.066 120.300 0.036 0.000 2.316 729 Y HA 0.433 4.989 4.550 0.010 0.000 0.331 729 Y C 1.413 177.321 175.900 0.013 0.000 1.083 729 Y CA 0.001 58.122 58.100 0.036 0.000 1.206 729 Y CB 1.134 39.613 38.460 0.032 0.000 1.195 729 Y HN 0.852 nan 8.280 nan 0.000 0.497 730 G N 2.923 111.808 108.800 0.142 0.000 2.338 730 G HA2 -0.302 3.664 3.960 0.010 0.000 0.296 730 G HA3 -0.302 3.664 3.960 0.010 0.000 0.296 730 G C -0.524 174.396 174.900 0.033 0.000 1.040 730 G CA 0.132 45.284 45.100 0.086 0.000 1.004 730 G HN 0.606 nan 8.290 nan 0.000 0.509 731 N N -0.804 117.895 118.700 -0.002 0.000 2.397 731 N HA 0.421 5.167 4.740 0.010 0.000 0.291 731 N C 0.954 176.436 175.510 -0.047 0.000 1.065 731 N CA -0.823 52.203 53.050 -0.040 0.000 0.884 731 N CB 1.493 39.926 38.487 -0.091 0.000 1.551 731 N HN 0.000 nan 8.380 nan 0.000 0.487 732 L N 1.437 122.639 121.223 -0.035 0.000 2.585 732 L HA 0.301 4.647 4.340 0.010 0.000 0.226 732 L C 0.179 177.030 176.870 -0.032 0.000 1.113 732 L CA 0.294 55.119 54.840 -0.024 0.000 0.876 732 L CB 0.091 42.144 42.059 -0.009 0.000 1.072 732 L HN 0.324 nan 8.230 nan 0.000 0.468 733 N N 0.583 119.248 118.700 -0.059 0.000 2.735 733 N HA 0.231 4.976 4.740 0.010 0.000 0.312 733 N C -2.549 172.867 175.510 -0.157 0.000 1.843 733 N CA -1.052 51.964 53.050 -0.057 0.000 0.945 733 N CB 0.539 39.012 38.487 -0.022 0.000 1.299 733 N HN 0.066 nan 8.380 nan 0.000 0.489 734 P HA 0.090 nan 4.420 nan 0.000 0.271 734 P C -0.142 176.717 177.300 -0.735 0.000 1.218 734 P CA -0.124 62.609 63.100 -0.612 0.000 0.780 734 P CB 1.557 32.672 31.700 -0.975 0.000 0.901 735 V N 4.148 123.697 119.914 -0.608 0.000 2.378 735 V HA 0.201 4.327 4.120 0.010 0.000 0.288 735 V C 0.761 176.630 176.094 -0.374 0.000 1.016 735 V CA -0.226 61.850 62.300 -0.373 0.000 0.840 735 V CB 1.323 33.049 31.823 -0.161 0.000 0.994 735 V HN 0.712 nan 8.190 nan 0.000 0.431 736 W N 0.916 122.226 121.300 0.015 0.000 2.728 736 W HA 0.197 4.864 4.660 0.011 0.000 0.270 736 W C 0.919 177.435 176.519 -0.005 0.000 1.150 736 W CA -0.014 57.341 57.345 0.017 0.000 1.518 736 W CB 0.137 29.626 29.460 0.049 0.000 1.069 736 W HN 0.665 nan 8.180 nan 0.000 0.590 737 E N 1.113 121.462 120.200 0.248 0.000 2.252 737 E HA -0.212 4.144 4.350 0.010 0.000 0.218 737 E C -0.666 175.962 176.600 0.046 0.000 1.253 737 E CA 0.534 56.998 56.400 0.106 0.000 0.705 737 E CB -1.359 28.367 29.700 0.044 0.000 1.172 737 E HN 0.372 nan 8.360 nan 0.000 0.369 738 E N 0.774 120.998 120.200 0.040 0.000 2.199 738 E HA 0.326 4.682 4.350 0.010 0.000 0.269 738 E C -0.375 175.988 176.600 -0.395 0.000 0.899 738 E CA -0.707 55.578 56.400 -0.192 0.000 0.772 738 E CB 1.425 31.019 29.700 -0.177 0.000 1.155 738 E HN 0.158 nan 8.360 nan 0.000 0.408 739 N N 3.175 121.533 118.700 -0.570 0.000 2.405 739 N HA 0.375 5.121 4.740 0.010 0.000 0.299 739 N C -1.496 173.519 175.510 -0.824 0.000 1.075 739 N CA -0.212 52.568 53.050 -0.451 0.000 0.884 739 N CB 0.820 39.188 38.487 -0.199 0.000 1.194 739 N HN 0.221 nan 8.380 nan 0.000 0.491 740 F N 0.792 120.754 119.950 0.020 0.000 2.576 740 F HA 0.383 4.915 4.527 0.008 0.000 0.313 740 F C 0.080 175.919 175.800 0.065 0.000 1.078 740 F CA -0.649 57.305 58.000 -0.077 0.000 0.921 740 F CB 1.607 40.597 39.000 -0.018 0.000 1.232 740 F HN 0.375 nan 8.300 nan 0.000 0.459 741 H N 1.710 120.711 119.070 -0.114 0.000 2.469 741 H HA 0.614 5.176 4.556 0.010 0.000 0.342 741 H C -1.432 173.695 175.328 -0.336 0.000 1.115 741 H CA -0.804 55.188 56.048 -0.093 0.000 1.204 741 H CB 1.847 31.576 29.762 -0.054 0.000 1.492 741 H HN 0.412 nan 8.280 nan 0.000 0.499 742 F N 0.735 120.794 119.950 0.182 0.000 2.576 742 F HA 0.232 4.764 4.527 0.007 0.000 0.313 742 F C 0.012 175.854 175.800 0.070 0.000 1.078 742 F CA -0.945 57.125 58.000 0.116 0.000 0.921 742 F CB 1.928 40.982 39.000 0.091 0.000 1.232 742 F HN 0.441 nan 8.300 nan 0.000 0.459 743 E N 1.278 121.633 120.200 0.259 0.000 2.249 743 E HA 0.467 4.823 4.350 0.010 0.000 0.280 743 E C -1.155 175.503 176.600 0.098 0.000 1.016 743 E CA -0.547 55.933 56.400 0.134 0.000 0.830 743 E CB 1.953 31.766 29.700 0.189 0.000 1.081 743 E HN 0.568 nan 8.360 nan 0.000 0.395 744 C N 3.285 122.538 119.300 -0.078 0.000 2.712 744 C HA 0.415 4.880 4.460 0.010 0.000 0.308 744 C C 0.302 175.057 174.990 -0.390 0.000 1.201 744 C CA -0.299 58.682 59.018 -0.060 0.000 1.554 744 C CB 0.668 28.481 27.740 0.122 0.000 2.117 744 C HN 0.930 nan 8.230 nan 0.000 0.480 745 H N 2.156 121.116 119.070 -0.182 0.000 3.583 745 H HA 0.208 4.766 4.556 0.002 0.000 0.251 745 H C -0.005 174.717 175.328 -1.009 0.000 1.060 745 H CA 0.659 56.362 56.048 -0.574 0.000 1.159 745 H CB 0.656 30.229 29.762 -0.315 0.000 1.496 745 H HN 0.861 nan 8.280 nan 0.000 0.540 746 N N -0.871 117.586 118.700 -0.406 0.000 3.378 746 N HA -0.040 4.706 4.740 0.010 0.000 0.294 746 N C 0.616 176.202 175.510 0.126 0.000 1.544 746 N CA 0.146 53.096 53.050 -0.168 0.000 0.872 746 N CB 0.433 38.842 38.487 -0.130 0.000 1.670 746 N HN -0.144 nan 8.380 nan 0.000 0.551 747 S N -1.131 114.656 115.700 0.144 0.000 2.453 747 S HA -0.105 4.371 4.470 0.010 0.000 0.231 747 S C 1.411 176.047 174.600 0.060 0.000 1.005 747 S CA 1.097 59.371 58.200 0.124 0.000 0.949 747 S CB -1.055 62.211 63.200 0.108 0.000 0.774 747 S HN 0.733 nan 8.310 nan 0.000 0.510 748 S N 1.531 117.251 115.700 0.034 0.000 2.469 748 S HA -0.050 4.425 4.470 0.010 0.000 0.238 748 S C 0.182 174.787 174.600 0.009 0.000 0.998 748 S CA 0.325 58.532 58.200 0.011 0.000 0.957 748 S CB -0.731 62.468 63.200 -0.002 0.000 0.764 748 S HN 0.495 nan 8.310 nan 0.000 0.514 749 D N 3.716 124.134 120.400 0.030 0.000 2.367 749 D HA 0.152 4.798 4.640 0.010 0.000 0.255 749 D C 0.456 176.766 176.300 0.017 0.000 1.300 749 D CA 0.271 54.288 54.000 0.028 0.000 0.959 749 D CB 0.240 41.077 40.800 0.061 0.000 1.064 749 D HN 0.656 nan 8.370 nan 0.000 0.509 750 R N 1.021 121.507 120.500 -0.024 0.000 2.803 750 R HA 0.637 4.982 4.340 0.010 0.000 0.276 750 R C -0.331 175.905 176.300 -0.106 0.000 0.978 750 R CA -0.924 55.148 56.100 -0.048 0.000 0.939 750 R CB 1.427 31.703 30.300 -0.039 0.000 1.179 750 R HN 0.091 nan 8.270 nan 0.000 0.472 751 I N 2.254 122.740 120.570 -0.139 0.000 2.312 751 I HA 0.203 4.379 4.170 0.010 0.000 0.291 751 I C -0.121 175.877 176.117 -0.198 0.000 1.031 751 I CA -0.445 60.721 61.300 -0.224 0.000 1.293 751 I CB 1.006 38.864 38.000 -0.236 0.000 1.403 751 I HN 0.416 nan 8.210 nan 0.000 0.484 752 K N 6.176 126.459 120.400 -0.195 0.000 2.281 752 K HA 0.504 4.830 4.320 0.010 0.000 0.272 752 K C -1.018 175.493 176.600 -0.148 0.000 1.048 752 K CA -0.528 55.674 56.287 -0.141 0.000 0.898 752 K CB 1.920 34.361 32.500 -0.099 0.000 1.128 752 K HN 0.328 nan 8.250 nan 0.000 0.460 753 V N 4.622 124.449 119.914 -0.144 0.000 2.347 753 V HA 0.379 4.505 4.120 0.010 0.000 0.280 753 V C -0.104 175.932 176.094 -0.097 0.000 1.021 753 V CA -0.743 61.468 62.300 -0.149 0.000 0.847 753 V CB 0.960 32.669 31.823 -0.190 0.000 0.990 753 V HN 0.677 nan 8.190 nan 0.000 0.444 754 R N 3.262 123.710 120.500 -0.086 0.000 2.686 754 R HA 0.781 5.127 4.340 0.010 0.000 0.286 754 R C -1.477 174.730 176.300 -0.155 0.000 0.969 754 R CA -0.766 55.309 56.100 -0.041 0.000 0.898 754 R CB 2.697 33.056 30.300 0.098 0.000 1.183 754 R HN 0.488 nan 8.270 nan 0.000 0.456 755 V N 4.318 124.096 119.914 -0.227 0.000 2.483 755 V HA 0.528 4.654 4.120 0.010 0.000 0.295 755 V C -0.329 175.556 176.094 -0.349 0.000 1.035 755 V CA -0.793 61.333 62.300 -0.291 0.000 0.896 755 V CB 1.731 33.432 31.823 -0.202 0.000 0.986 755 V HN 0.460 nan 8.190 nan 0.000 0.447 756 L N 2.914 123.856 121.223 -0.468 0.000 2.409 756 L HA 0.536 4.882 4.340 0.010 0.000 0.262 756 L C -0.881 175.780 176.870 -0.349 0.000 0.992 756 L CA -0.396 54.157 54.840 -0.478 0.000 0.817 756 L CB 2.166 43.691 42.059 -0.891 0.000 1.350 756 L HN 0.744 nan 8.230 nan 0.000 0.411 757 D N 1.644 121.969 120.400 -0.125 0.000 2.428 757 D HA 0.095 4.741 4.640 0.010 0.000 0.221 757 D C 0.090 176.451 176.300 0.102 0.000 1.123 757 D CA -0.142 53.859 54.000 0.002 0.000 0.869 757 D CB 0.739 41.548 40.800 0.015 0.000 1.032 757 D HN 0.492 nan 8.370 nan 0.000 0.506 758 E N 2.880 123.212 120.200 0.220 0.000 2.480 758 E HA -0.015 4.340 4.350 0.010 0.000 0.258 758 E C -0.793 175.918 176.600 0.185 0.000 0.984 758 E CA 0.227 56.801 56.400 0.289 0.000 0.930 758 E CB 0.472 30.323 29.700 0.252 0.000 0.936 758 E HN 0.395 nan 8.360 nan 0.000 0.466 759 D N 4.605 125.099 120.400 0.157 0.000 2.513 759 D HA 0.093 4.739 4.640 0.010 0.000 0.295 759 D C -1.145 175.214 176.300 0.098 0.000 1.202 759 D CA -0.315 53.754 54.000 0.115 0.000 0.849 759 D CB 0.630 41.476 40.800 0.078 0.000 1.116 759 D HN 0.327 nan 8.370 nan 0.000 0.502 760 D N 2.064 122.531 120.400 0.112 0.000 2.741 760 D HA 0.069 4.715 4.640 0.010 0.000 0.233 760 D C -0.680 175.658 176.300 0.065 0.000 1.160 760 D CA -0.191 53.859 54.000 0.084 0.000 1.003 760 D CB 0.100 40.953 40.800 0.088 0.000 1.064 760 D HN 0.305 nan 8.370 nan 0.000 0.503 761 D N 0.035 120.467 120.400 0.053 0.000 2.601 761 D HA 0.098 4.743 4.640 0.010 0.000 0.230 761 D C 1.156 177.475 176.300 0.031 0.000 1.106 761 D CA -0.732 53.291 54.000 0.040 0.000 0.873 761 D CB 1.409 42.233 40.800 0.041 0.000 1.515 761 D HN 0.089 nan 8.370 nan 0.000 0.468 762 I N 0.725 121.310 120.570 0.026 0.000 2.361 762 I HA -0.243 3.933 4.170 0.010 0.000 0.251 762 I C 2.243 178.374 176.117 0.023 0.000 1.133 762 I CA 1.018 62.332 61.300 0.023 0.000 1.413 762 I CB 0.074 38.086 38.000 0.020 0.000 1.073 762 I HN 0.329 nan 8.210 nan 0.000 0.424 763 K N 0.075 120.490 120.400 0.026 0.000 2.057 763 K HA -0.138 4.188 4.320 0.010 0.000 0.207 763 K C 2.219 178.833 176.600 0.025 0.000 1.049 763 K CA 1.716 58.020 56.287 0.029 0.000 0.931 763 K CB -0.143 32.376 32.500 0.032 0.000 0.714 763 K HN 0.291 nan 8.250 nan 0.000 0.440 764 S N 0.867 116.579 115.700 0.020 0.000 2.353 764 S HA -0.137 4.339 4.470 0.010 0.000 0.222 764 S C 1.884 176.476 174.600 -0.013 0.000 1.035 764 S CA 1.250 59.452 58.200 0.002 0.000 1.025 764 S CB -0.174 63.033 63.200 0.012 0.000 0.902 764 S HN 0.300 nan 8.310 nan 0.000 0.440 765 R N 0.042 120.544 120.500 0.003 0.000 2.115 765 R HA 0.017 4.363 4.340 0.010 0.000 0.230 765 R C 2.033 178.334 176.300 0.002 0.000 1.111 765 R CA 1.090 57.190 56.100 0.001 0.000 0.976 765 R CB -0.249 30.060 30.300 0.014 0.000 0.870 765 R HN 0.287 nan 8.270 nan 0.000 0.445 766 V N 0.181 120.103 119.914 0.014 0.000 2.490 766 V HA -0.047 4.079 4.120 0.010 0.000 0.238 766 V C 2.047 178.166 176.094 0.041 0.000 1.056 766 V CA 0.983 63.298 62.300 0.026 0.000 1.075 766 V CB -0.186 31.654 31.823 0.027 0.000 0.746 766 V HN 0.123 nan 8.190 nan 0.000 0.479 767 K N -0.105 120.322 120.400 0.046 0.000 2.217 767 K HA -0.019 4.306 4.320 0.010 0.000 0.202 767 K C 1.297 177.968 176.600 0.119 0.000 1.051 767 K CA 0.929 57.263 56.287 0.078 0.000 0.952 767 K CB 0.141 32.683 32.500 0.070 0.000 0.736 767 K HN 0.467 nan 8.250 nan 0.000 0.453 768 Q N 0.246 120.066 119.800 0.035 0.000 2.241 768 Q HA 0.074 4.420 4.340 0.010 0.000 0.296 768 Q C 0.609 176.428 176.000 -0.303 0.000 0.889 768 Q CA -0.276 55.454 55.803 -0.121 0.000 1.089 768 Q CB 0.897 29.523 28.738 -0.186 0.000 1.195 768 Q HN 0.249 nan 8.270 nan 0.000 0.451 769 R N 0.218 120.673 120.500 -0.075 0.000 2.237 769 R HA -0.130 4.216 4.340 0.010 0.000 0.219 769 R C 1.431 177.693 176.300 -0.063 0.000 1.080 769 R CA 1.155 57.218 56.100 -0.061 0.000 0.995 769 R CB -0.665 29.649 30.300 0.024 0.000 0.875 769 R HN 0.325 nan 8.270 nan 0.000 0.462 770 F N 0.945 120.905 119.950 0.016 0.000 2.451 770 F HA 0.214 4.747 4.527 0.010 0.000 0.299 770 F C 0.294 176.101 175.800 0.011 0.000 1.101 770 F CA -0.373 57.634 58.000 0.012 0.000 1.436 770 F CB -0.222 38.784 39.000 0.010 0.000 1.074 770 F HN -0.229 nan 8.300 nan 0.000 0.553 771 K N 1.220 121.206 120.400 -0.690 0.000 2.319 771 K HA 0.095 4.421 4.320 0.010 0.000 0.265 771 K C 1.125 177.640 176.600 -0.141 0.000 1.000 771 K CA -0.615 55.414 56.287 -0.430 0.000 0.943 771 K CB 0.628 32.839 32.500 -0.481 0.000 0.950 771 K HN 0.060 nan 8.250 nan 0.000 0.485 772 R N 1.569 122.033 120.500 -0.060 0.000 2.115 772 R HA -0.070 4.276 4.340 0.010 0.000 0.230 772 R C 0.011 176.283 176.300 -0.046 0.000 1.111 772 R CA 1.414 57.491 56.100 -0.038 0.000 0.976 772 R CB -0.017 30.261 30.300 -0.036 0.000 0.870 772 R HN 0.626 nan 8.270 nan 0.000 0.445 773 E N -1.900 118.273 120.200 -0.046 0.000 2.343 773 E HA 0.148 4.504 4.350 0.010 0.000 0.270 773 E C 0.414 176.999 176.600 -0.026 0.000 0.895 773 E CA -0.197 56.193 56.400 -0.018 0.000 0.767 773 E CB 1.859 31.571 29.700 0.020 0.000 1.248 773 E HN -0.091 nan 8.360 nan 0.000 0.440 774 S N 0.018 115.717 115.700 -0.002 0.000 2.428 774 S HA -0.004 4.472 4.470 0.010 0.000 0.230 774 S C 0.349 174.969 174.600 0.034 0.000 1.014 774 S CA 0.576 58.775 58.200 -0.002 0.000 0.957 774 S CB -0.050 63.160 63.200 0.016 0.000 0.784 774 S HN 0.396 nan 8.310 nan 0.000 0.499 775 D N 2.269 122.714 120.400 0.075 0.000 2.168 775 D HA 0.401 5.047 4.640 0.010 0.000 0.246 775 D C -0.997 175.343 176.300 0.067 0.000 1.050 775 D CA -0.464 53.596 54.000 0.099 0.000 0.857 775 D CB 1.102 42.018 40.800 0.193 0.000 1.169 775 D HN 0.110 nan 8.370 nan 0.000 0.453 776 D N 0.967 121.400 120.400 0.055 0.000 2.389 776 D HA 0.045 4.691 4.640 0.010 0.000 0.247 776 D C 0.057 176.411 176.300 0.091 0.000 1.128 776 D CA -0.059 53.981 54.000 0.067 0.000 0.884 776 D CB 0.642 41.472 40.800 0.050 0.000 1.194 776 D HN 0.187 nan 8.370 nan 0.000 0.441 777 F N 2.069 121.995 119.950 -0.040 0.000 2.484 777 F HA 0.089 4.622 4.527 0.009 0.000 0.360 777 F C 0.659 176.438 175.800 -0.036 0.000 1.101 777 F CA -0.039 57.930 58.000 -0.051 0.000 1.251 777 F CB 0.469 39.448 39.000 -0.035 0.000 1.132 777 F HN 0.282 nan 8.300 nan 0.000 0.570 778 L N 4.879 125.734 121.223 -0.612 0.000 2.858 778 L HA 0.455 4.800 4.340 0.010 0.000 0.251 778 L C 0.594 177.024 176.870 -0.732 0.000 1.149 778 L CA 0.288 54.835 54.840 -0.488 0.000 0.955 778 L CB -0.223 41.687 42.059 -0.249 0.000 1.289 778 L HN 0.927 nan 8.230 nan 0.000 0.542 779 G N 0.770 108.642 108.800 -1.547 0.000 2.334 779 G HA2 0.129 4.095 3.960 0.010 0.000 0.566 779 G HA3 0.129 4.095 3.960 0.010 0.000 0.566 779 G C -1.703 172.885 174.900 -0.521 0.000 1.413 779 G CA -0.681 43.865 45.100 -0.924 0.000 0.993 779 G HN 0.090 nan 8.290 nan 0.000 0.642 780 Q N -1.496 118.265 119.800 -0.066 0.000 2.501 780 Q HA 0.824 5.170 4.340 0.010 0.000 0.288 780 Q C -1.325 174.689 176.000 0.023 0.000 1.051 780 Q CA -0.952 54.880 55.803 0.049 0.000 0.788 780 Q CB 2.514 31.388 28.738 0.227 0.000 1.469 780 Q HN 0.920 nan 8.270 nan 0.000 0.416 781 T N 1.319 115.852 114.554 -0.035 0.000 2.921 781 T HA 0.564 4.920 4.350 0.010 0.000 0.297 781 T C -1.308 173.319 174.700 -0.122 0.000 1.013 781 T CA -0.603 61.453 62.100 -0.072 0.000 0.990 781 T CB 0.954 69.745 68.868 -0.129 0.000 1.023 781 T HN 0.515 nan 8.240 nan 0.000 0.447 782 I N 6.189 126.708 120.570 -0.085 0.000 2.354 782 I HA 0.441 4.617 4.170 0.010 0.000 0.286 782 I C -0.228 175.833 176.117 -0.095 0.000 1.007 782 I CA -0.801 60.447 61.300 -0.086 0.000 1.167 782 I CB 1.123 39.098 38.000 -0.040 0.000 1.320 782 I HN 0.645 nan 8.210 nan 0.000 0.458 783 I N 5.712 126.200 120.570 -0.136 0.000 2.330 783 I HA 0.215 4.391 4.170 0.010 0.000 0.289 783 I C 0.496 176.577 176.117 -0.061 0.000 1.001 783 I CA -0.689 60.541 61.300 -0.116 0.000 1.193 783 I CB 1.158 39.032 38.000 -0.210 0.000 1.345 783 I HN 0.377 nan 8.210 nan 0.000 0.461 784 E N 4.893 125.082 120.200 -0.018 0.000 2.373 784 E HA 0.057 4.413 4.350 0.010 0.000 0.267 784 E C 1.078 177.680 176.600 0.003 0.000 1.032 784 E CA -0.109 56.290 56.400 -0.002 0.000 0.889 784 E CB 1.762 31.469 29.700 0.012 0.000 0.984 784 E HN 0.361 nan 8.360 nan 0.000 0.425 785 V N 3.900 123.826 119.914 0.020 0.000 2.568 785 V HA -0.295 3.831 4.120 0.010 0.000 0.253 785 V C 2.284 178.372 176.094 -0.009 0.000 1.072 785 V CA 2.446 64.763 62.300 0.028 0.000 1.084 785 V CB -0.615 31.278 31.823 0.117 0.000 0.676 785 V HN 0.628 nan 8.190 nan 0.000 0.469 786 R N 1.105 121.605 120.500 0.001 0.000 2.285 786 R HA -0.108 4.238 4.340 0.010 0.000 0.213 786 R C 1.771 178.054 176.300 -0.027 0.000 1.068 786 R CA 1.549 57.634 56.100 -0.025 0.000 1.004 786 R CB -0.915 29.383 30.300 -0.003 0.000 0.873 786 R HN 0.608 nan 8.270 nan 0.000 0.467 787 T N -1.454 113.095 114.554 -0.009 0.000 3.129 787 T HA 0.236 4.592 4.350 0.010 0.000 0.251 787 T C 0.734 175.430 174.700 -0.007 0.000 1.117 787 T CA -0.270 61.832 62.100 0.003 0.000 1.034 787 T CB -0.032 68.859 68.868 0.039 0.000 0.968 787 T HN 0.084 nan 8.240 nan 0.000 0.526 788 L N 2.968 124.173 121.223 -0.030 0.000 2.349 788 L HA 0.509 4.855 4.340 0.010 0.000 0.275 788 L C 0.678 177.513 176.870 -0.060 0.000 1.115 788 L CA -0.668 54.149 54.840 -0.038 0.000 0.820 788 L CB 0.993 43.026 42.059 -0.044 0.000 1.135 788 L HN 0.357 nan 8.230 nan 0.000 0.445 789 S N 0.692 116.362 115.700 -0.050 0.000 2.810 789 S HA 0.517 4.993 4.470 0.010 0.000 0.315 789 S C 0.863 175.432 174.600 -0.053 0.000 1.138 789 S CA -0.181 57.985 58.200 -0.057 0.000 0.889 789 S CB 1.247 64.418 63.200 -0.048 0.000 1.236 789 S HN 0.655 nan 8.310 nan 0.000 0.548 790 G N -0.446 108.327 108.800 -0.045 0.000 2.418 790 G HA2 0.089 4.055 3.960 0.010 0.000 0.217 790 G HA3 0.089 4.055 3.960 0.010 0.000 0.217 790 G C 0.226 175.112 174.900 -0.023 0.000 1.158 790 G CA 1.003 46.084 45.100 -0.032 0.000 0.771 790 G HN 0.825 nan 8.290 nan 0.000 0.545 791 E N -0.572 119.608 120.200 -0.033 0.000 2.281 791 E HA 0.563 4.919 4.350 0.010 0.000 0.266 791 E C -0.868 175.659 176.600 -0.122 0.000 0.893 791 E CA -0.348 56.026 56.400 -0.045 0.000 0.798 791 E CB 1.133 30.858 29.700 0.043 0.000 1.245 791 E HN 0.105 nan 8.360 nan 0.000 0.410 792 M N 2.812 122.236 119.600 -0.294 0.000 2.464 792 M HA 0.446 4.932 4.480 0.010 0.000 0.308 792 M C -1.329 174.695 176.300 -0.460 0.000 1.127 792 M CA -0.795 54.348 55.300 -0.262 0.000 0.913 792 M CB 2.298 34.810 32.600 -0.146 0.000 1.689 792 M HN 0.332 nan 8.290 nan 0.000 0.445 793 D N 2.608 122.882 120.400 -0.209 0.000 2.476 793 D HA 0.524 5.170 4.640 0.010 0.000 0.251 793 D C -1.969 174.276 176.300 -0.091 0.000 1.291 793 D CA -0.058 53.881 54.000 -0.102 0.000 0.939 793 D CB 1.948 42.807 40.800 0.097 0.000 1.221 793 D HN 0.353 nan 8.370 nan 0.000 0.567 794 V N 3.528 123.358 119.914 -0.141 0.000 2.760 794 V HA 0.383 4.509 4.120 0.010 0.000 0.309 794 V C -0.801 175.152 176.094 -0.235 0.000 1.077 794 V CA -0.840 61.318 62.300 -0.237 0.000 0.910 794 V CB 2.288 33.782 31.823 -0.547 0.000 1.008 794 V HN 0.435 nan 8.190 nan 0.000 0.424 795 W N 3.736 124.935 121.300 -0.168 0.000 2.387 795 W HA 0.529 5.195 4.660 0.011 0.000 0.310 795 W C -0.494 175.933 176.519 -0.153 0.000 1.181 795 W CA -0.146 57.157 57.345 -0.071 0.000 1.333 795 W CB 0.437 29.878 29.460 -0.030 0.000 1.286 795 W HN 0.489 nan 8.180 nan 0.000 0.455 796 Y N 3.546 123.977 120.300 0.218 0.000 2.327 796 Y HA 0.168 4.724 4.550 0.010 0.000 0.336 796 Y C 0.864 176.854 175.900 0.151 0.000 1.035 796 Y CA -0.583 57.600 58.100 0.138 0.000 1.165 796 Y CB 0.461 38.962 38.460 0.070 0.000 1.181 796 Y HN 0.275 nan 8.280 nan 0.000 0.494 797 N N 3.726 122.570 118.700 0.239 0.000 2.513 797 N HA 0.128 4.874 4.740 0.010 0.000 0.268 797 N C -0.648 174.951 175.510 0.149 0.000 1.180 797 N CA -0.078 53.070 53.050 0.164 0.000 0.948 797 N CB 0.813 39.363 38.487 0.105 0.000 1.083 797 N HN 0.565 nan 8.380 nan 0.000 0.455 798 L N 2.223 123.511 121.223 0.108 0.000 2.367 798 L HA 0.148 4.494 4.340 0.010 0.000 0.275 798 L C 0.481 177.382 176.870 0.052 0.000 1.129 798 L CA -0.114 54.761 54.840 0.057 0.000 0.839 798 L CB 0.410 42.471 42.059 0.003 0.000 1.133 798 L HN 0.285 nan 8.230 nan 0.000 0.453 799 D N 3.056 123.496 120.400 0.066 0.000 2.217 799 D HA 0.314 4.959 4.640 0.010 0.000 0.248 799 D C -0.109 176.285 176.300 0.157 0.000 1.008 799 D CA -0.566 53.491 54.000 0.095 0.000 0.914 799 D CB 1.597 42.452 40.800 0.093 0.000 1.182 799 D HN 0.311 nan 8.370 nan 0.000 0.451 800 K N 0.724 121.216 120.400 0.153 0.000 2.219 800 K HA 0.215 4.541 4.320 0.010 0.000 0.258 800 K C 1.262 177.969 176.600 0.177 0.000 1.008 800 K CA -0.239 56.174 56.287 0.210 0.000 0.928 800 K CB 1.457 34.029 32.500 0.119 0.000 0.983 800 K HN 0.205 nan 8.250 nan 0.000 0.484 801 R N 0.042 120.614 120.500 0.120 0.000 2.140 801 R HA -0.013 4.333 4.340 0.010 0.000 0.213 801 R C 0.834 177.113 176.300 -0.035 0.000 1.059 801 R CA 0.984 57.054 56.100 -0.050 0.000 1.000 801 R CB 0.350 30.464 30.300 -0.310 0.000 0.910 801 R HN 0.798 nan 8.270 nan 0.000 0.455 802 T N -3.347 111.201 114.554 -0.010 0.000 2.838 802 T HA 0.187 4.543 4.350 0.010 0.000 0.292 802 T C 0.128 174.842 174.700 0.023 0.000 1.113 802 T CA -0.942 61.157 62.100 -0.002 0.000 1.008 802 T CB 1.825 70.683 68.868 -0.016 0.000 1.259 802 T HN -0.241 nan 8.240 nan 0.000 0.520 803 D N 0.248 120.659 120.400 0.019 0.000 2.221 803 D HA -0.043 4.603 4.640 0.010 0.000 0.204 803 D C 1.504 177.823 176.300 0.031 0.000 0.982 803 D CA 1.183 55.198 54.000 0.025 0.000 0.857 803 D CB 0.071 40.882 40.800 0.018 0.000 0.934 803 D HN 0.581 nan 8.370 nan 0.000 0.475 804 K N 0.258 120.676 120.400 0.029 0.000 2.426 804 K HA 0.104 4.430 4.320 0.010 0.000 0.193 804 K C 0.606 177.240 176.600 0.055 0.000 1.028 804 K CA -0.081 56.228 56.287 0.037 0.000 1.047 804 K CB 0.428 32.946 32.500 0.030 0.000 0.821 804 K HN -0.107 nan 8.250 nan 0.000 0.513 805 S N 1.207 116.949 115.700 0.070 0.000 2.568 805 S HA 0.205 4.680 4.470 0.010 0.000 0.282 805 S C -0.037 174.633 174.600 0.117 0.000 1.338 805 S CA -0.609 57.667 58.200 0.126 0.000 1.045 805 S CB 1.051 64.367 63.200 0.193 0.000 0.873 805 S HN 0.306 nan 8.310 nan 0.000 0.516 806 A N 3.281 126.177 122.820 0.127 0.000 2.277 806 A HA 0.643 4.969 4.320 0.010 0.000 0.318 806 A C -0.722 176.902 177.584 0.067 0.000 1.339 806 A CA -0.543 51.544 52.037 0.083 0.000 0.875 806 A CB 0.262 19.302 19.000 0.067 0.000 1.158 806 A HN 0.588 nan 8.150 nan 0.000 0.514 807 V N 1.913 121.854 119.914 0.045 0.000 2.760 807 V HA 0.709 4.835 4.120 0.010 0.000 0.309 807 V C -0.142 175.953 176.094 0.002 0.000 1.077 807 V CA -0.392 61.907 62.300 -0.002 0.000 0.910 807 V CB 2.317 34.145 31.823 0.008 0.000 1.008 807 V HN 0.889 nan 8.190 nan 0.000 0.424 808 S N 1.562 117.254 115.700 -0.013 0.000 2.588 808 S HA 0.979 5.455 4.470 0.010 0.000 0.275 808 S C 0.046 174.649 174.600 0.005 0.000 1.130 808 S CA -0.034 58.167 58.200 0.000 0.000 0.855 808 S CB 1.961 65.162 63.200 0.001 0.000 1.116 808 S HN 1.864 nan 8.310 nan 0.000 0.472 809 G N 0.393 109.204 108.800 0.018 0.000 2.610 809 G HA2 0.452 4.418 3.960 0.010 0.000 0.304 809 G HA3 0.452 4.418 3.960 0.010 0.000 0.304 809 G C -0.694 174.257 174.900 0.086 0.000 1.309 809 G CA -0.208 44.916 45.100 0.040 0.000 0.906 809 G HN 1.582 nan 8.290 nan 0.000 0.521 810 A N -1.057 121.861 122.820 0.162 0.000 2.556 810 A HA 0.879 5.205 4.320 0.010 0.000 0.294 810 A C -0.796 177.058 177.584 0.448 0.000 1.091 810 A CA 0.151 52.366 52.037 0.295 0.000 0.704 810 A CB 1.846 21.032 19.000 0.310 0.000 1.300 810 A HN 2.135 nan 8.150 nan 0.000 0.406 811 I N 0.630 121.453 120.570 0.421 0.000 2.498 811 I HA 0.552 4.728 4.170 0.010 0.000 0.290 811 I C -0.137 176.038 176.117 0.096 0.000 1.032 811 I CA -0.735 60.739 61.300 0.289 0.000 1.073 811 I CB 1.317 39.431 38.000 0.191 0.000 1.251 811 I HN 0.754 nan 8.210 nan 0.000 0.426 812 R N 8.217 128.501 120.500 -0.361 0.000 2.229 812 R HA 0.595 4.941 4.340 0.010 0.000 0.328 812 R C -1.877 174.280 176.300 -0.238 0.000 1.009 812 R CA -0.474 55.184 56.100 -0.736 0.000 0.864 812 R CB 0.760 30.047 30.300 -1.690 0.000 1.085 812 R HN 0.657 nan 8.270 nan 0.000 0.453 813 L N 3.573 124.760 121.223 -0.061 0.000 2.365 813 L HA 0.400 4.746 4.340 0.010 0.000 0.273 813 L C -0.571 176.334 176.870 0.059 0.000 1.000 813 L CA -1.114 53.763 54.840 0.060 0.000 0.819 813 L CB 1.941 44.083 42.059 0.139 0.000 1.284 813 L HN 0.629 nan 8.230 nan 0.000 0.418 814 H N 2.997 122.081 119.070 0.023 0.000 2.467 814 H HA 0.646 5.208 4.556 0.009 0.000 0.326 814 H C -1.017 174.350 175.328 0.064 0.000 1.094 814 H CA -0.174 55.892 56.048 0.031 0.000 1.253 814 H CB 1.116 30.887 29.762 0.015 0.000 1.439 814 H HN 0.387 nan 8.280 nan 0.000 0.479 815 I N 3.771 124.183 120.570 -0.263 0.000 2.478 815 I HA 0.225 4.401 4.170 0.010 0.000 0.287 815 I C -0.685 175.380 176.117 -0.088 0.000 1.042 815 I CA -0.630 60.634 61.300 -0.060 0.000 1.067 815 I CB 1.813 39.799 38.000 -0.023 0.000 1.233 815 I HN 0.487 nan 8.210 nan 0.000 0.431 816 S N 6.186 121.913 115.700 0.045 0.000 2.532 816 S HA 0.782 5.258 4.470 0.010 0.000 0.299 816 S C -1.051 173.562 174.600 0.022 0.000 1.105 816 S CA -0.441 57.785 58.200 0.044 0.000 1.018 816 S CB 1.618 64.890 63.200 0.121 0.000 1.021 816 S HN 0.319 nan 8.310 nan 0.000 0.483 817 V N 4.623 124.536 119.914 -0.002 0.000 2.540 817 V HA 0.583 4.708 4.120 0.010 0.000 0.302 817 V C -0.541 175.540 176.094 -0.020 0.000 1.035 817 V CA -0.669 61.623 62.300 -0.012 0.000 0.873 817 V CB 1.705 33.511 31.823 -0.029 0.000 0.992 817 V HN 0.944 nan 8.190 nan 0.000 0.428 818 E N 4.382 124.570 120.200 -0.019 0.000 2.222 818 E HA 0.570 4.926 4.350 0.010 0.000 0.267 818 E C -1.068 175.529 176.600 -0.005 0.000 0.884 818 E CA -0.841 55.549 56.400 -0.017 0.000 0.764 818 E CB 2.665 32.353 29.700 -0.021 0.000 1.169 818 E HN 0.374 nan 8.360 nan 0.000 0.413 819 I N 0.000 120.568 120.570 -0.003 0.000 2.984 819 I HA 0.000 4.176 4.170 0.010 0.000 0.288 819 I CA 0.000 61.314 61.300 0.023 0.000 1.566 819 I CB 0.000 38.004 38.000 0.006 0.000 1.214 819 I HN 0.000 nan 8.210 nan 0.000 0.494