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 1rhj_1_C DATA FIRST_RESID 650 DATA SEQUENCE DNSYKMYXXX XPMGLCIIIN NKNFHGMTSR SGTDVDAANL RETFRNLKYE DATA SEQUENCE VRNKNDLTRE EIVELMRDVS KEDXHSKRSS FVCVLLSHGE EGIIFGTNXX DATA SEQUENCE XXXXGPVDLK KITNFFRGDR CRSLTGKPKL FIIQACRGTE LDCGIE 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 650 D HA 0.000 nan 4.640 nan 0.000 0.175 650 D C 0.000 176.273 176.300 -0.045 0.000 2.045 650 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 650 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 651 N N 1.572 120.240 118.700 -0.054 0.000 2.238 651 N HA 0.091 4.831 4.740 -0.000 0.000 0.222 651 N C -0.665 174.769 175.510 -0.125 0.000 1.133 651 N CA -0.375 52.622 53.050 -0.087 0.000 0.854 651 N CB 0.555 39.006 38.487 -0.061 0.000 1.041 651 N HN 0.263 nan 8.380 nan 0.000 0.510 652 S N -0.469 115.168 115.700 -0.105 0.000 2.538 652 S HA 0.440 4.910 4.470 -0.000 0.000 0.288 652 S C -0.828 173.742 174.600 -0.050 0.000 1.108 652 S CA -0.747 57.399 58.200 -0.089 0.000 0.971 652 S CB 0.940 64.136 63.200 -0.006 0.000 1.041 652 S HN 0.065 nan 8.310 nan 0.000 0.483 653 Y N 2.302 122.637 120.300 0.058 0.000 2.712 653 Y HA 0.168 4.718 4.550 -0.000 0.000 0.333 653 Y C 1.203 177.156 175.900 0.089 0.000 1.225 653 Y CA 0.200 58.348 58.100 0.079 0.000 1.499 653 Y CB 0.567 39.079 38.460 0.087 0.000 1.288 653 Y HN 0.722 nan 8.280 nan 0.000 0.575 654 K N 4.550 125.131 120.400 0.301 0.000 2.402 654 K HA 0.116 4.436 4.320 -0.000 0.000 0.285 654 K C -0.932 175.830 176.600 0.271 0.000 1.054 654 K CA -0.131 56.281 56.287 0.208 0.000 1.001 654 K CB 0.094 32.694 32.500 0.168 0.000 0.946 654 K HN 0.566 nan 8.250 nan 0.000 0.473 655 M N 6.096 125.806 119.600 0.183 0.000 2.182 655 M HA 0.204 4.684 4.480 -0.000 0.000 0.285 655 M C -1.341 175.033 176.300 0.123 0.000 0.956 655 M CA -0.454 54.952 55.300 0.178 0.000 0.878 655 M CB -0.656 32.021 32.600 0.129 0.000 1.373 655 M HN 0.693 nan 8.290 nan 0.000 0.393 662 M N -1.008 118.475 119.600 -0.195 0.000 2.730 662 M HA 0.461 4.941 4.480 -0.000 0.000 0.258 662 M C 0.946 177.017 176.300 -0.382 0.000 1.279 662 M CA 1.723 56.778 55.300 -0.409 0.000 1.183 662 M CB 0.228 32.305 32.600 -0.871 0.000 1.291 662 M HN 0.119 nan 8.290 nan 0.000 0.518 663 G N 0.823 109.481 108.800 -0.236 0.000 2.343 663 G HA2 0.134 4.094 3.960 -0.000 0.000 0.465 663 G HA3 0.134 4.094 3.960 -0.000 0.000 0.465 663 G C -1.795 173.222 174.900 0.195 0.000 1.282 663 G CA -1.080 44.044 45.100 0.041 0.000 0.996 663 G HN 0.058 nan 8.290 nan 0.000 0.521 664 L N -0.278 121.112 121.223 0.279 0.000 2.399 664 L HA 0.695 5.035 4.340 -0.000 0.000 0.266 664 L C 0.706 177.576 176.870 0.000 0.000 1.114 664 L CA -0.678 54.288 54.840 0.212 0.000 0.804 664 L CB 1.457 43.711 42.059 0.326 0.000 1.146 664 L HN 0.997 nan 8.230 nan 0.000 0.451 665 C N 5.239 124.470 119.300 -0.116 0.000 2.653 665 C HA 0.513 4.973 4.460 -0.000 0.000 0.291 665 C C -0.436 174.351 174.990 -0.339 0.000 1.064 665 C CA -0.825 57.925 59.018 -0.446 0.000 1.469 665 C CB -1.006 26.428 27.740 -0.508 0.000 1.861 665 C HN 0.481 nan 8.230 nan 0.000 0.434 666 I N 6.594 126.936 120.570 -0.379 0.000 2.337 666 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 666 I C 0.264 176.245 176.117 -0.228 0.000 1.046 666 I CA -0.161 61.025 61.300 -0.189 0.000 1.324 666 I CB 0.796 38.773 38.000 -0.039 0.000 1.409 666 I HN 0.542 nan 8.210 nan 0.000 0.494 667 I N 7.524 128.004 120.570 -0.149 0.000 2.355 667 I HA 0.377 4.547 4.170 -0.000 0.000 0.288 667 I C -0.017 176.067 176.117 -0.055 0.000 0.999 667 I CA -0.380 60.844 61.300 -0.127 0.000 1.163 667 I CB 1.484 39.416 38.000 -0.114 0.000 1.316 667 I HN 0.321 nan 8.210 nan 0.000 0.454 668 I N 6.285 126.836 120.570 -0.031 0.000 2.306 668 I HA 0.205 4.375 4.170 -0.000 0.000 0.288 668 I C 0.141 176.263 176.117 0.009 0.000 1.036 668 I CA -0.177 61.125 61.300 0.004 0.000 1.221 668 I CB 0.676 38.698 38.000 0.037 0.000 1.385 668 I HN 0.606 nan 8.210 nan 0.000 0.472 669 N N 6.936 125.636 118.700 -0.000 0.000 2.589 669 N HA 0.233 4.973 4.740 -0.000 0.000 0.232 669 N C -0.815 174.687 175.510 -0.013 0.000 1.015 669 N CA -0.347 52.703 53.050 0.000 0.000 0.931 669 N CB 0.455 38.938 38.487 -0.007 0.000 1.150 669 N HN 0.632 nan 8.380 nan 0.000 0.512 670 N N 3.049 121.751 118.700 0.004 0.000 2.457 670 N HA 0.058 4.798 4.740 -0.000 0.000 0.250 670 N C 0.560 176.028 175.510 -0.070 0.000 0.982 670 N CA -0.292 52.702 53.050 -0.094 0.000 0.941 670 N CB 1.755 40.209 38.487 -0.054 0.000 1.120 670 N HN 0.541 nan 8.380 nan 0.000 0.505 671 K N 2.026 122.338 120.400 -0.148 0.000 2.286 671 K HA 0.160 4.480 4.320 -0.000 0.000 0.203 671 K C -0.252 176.348 176.600 0.000 0.000 1.078 671 K CA 0.265 56.555 56.287 0.004 0.000 0.957 671 K CB 0.505 33.007 32.500 0.004 0.000 1.018 671 K HN 0.408 nan 8.250 nan 0.000 0.484 672 N N 1.061 119.641 118.700 -0.199 0.000 2.425 672 N HA 0.204 4.944 4.740 -0.000 0.000 0.268 672 N C -1.321 174.019 175.510 -0.284 0.000 0.991 672 N CA -0.132 52.861 53.050 -0.097 0.000 0.931 672 N CB 1.029 39.483 38.487 -0.056 0.000 1.130 672 N HN -0.041 nan 8.380 nan 0.000 0.493 673 F N 0.471 120.502 119.950 0.134 0.000 2.492 673 F HA 0.299 4.826 4.527 -0.000 0.000 0.327 673 F C 1.750 177.677 175.800 0.211 0.000 1.079 673 F CA -0.796 57.327 58.000 0.205 0.000 0.967 673 F CB 0.991 40.078 39.000 0.146 0.000 1.169 673 F HN 0.412 nan 8.300 nan 0.000 0.472 674 H N 1.455 120.634 119.070 0.181 0.000 2.387 674 H HA -0.063 4.493 4.556 -0.000 0.000 0.299 674 H C 2.098 177.487 175.328 0.103 0.000 1.099 674 H CA 1.398 57.512 56.048 0.111 0.000 1.315 674 H CB -0.570 29.250 29.762 0.096 0.000 1.380 674 H HN 0.776 nan 8.280 nan 0.000 0.513 675 G N 0.139 108.908 108.800 -0.053 0.000 3.155 675 G HA2 0.031 3.991 3.960 -0.000 0.000 0.213 675 G HA3 0.031 3.991 3.960 -0.000 0.000 0.213 675 G C 0.206 174.980 174.900 -0.210 0.000 1.196 675 G CA -0.196 44.843 45.100 -0.102 0.000 0.846 675 G HN 0.097 nan 8.290 nan 0.000 0.516 676 M N 2.031 121.474 119.600 -0.261 0.000 2.233 676 M HA 0.226 4.706 4.480 -0.000 0.000 0.355 676 M C 0.676 176.850 176.300 -0.211 0.000 1.191 676 M CA -0.290 54.689 55.300 -0.534 0.000 1.101 676 M CB 0.932 32.985 32.600 -0.913 0.000 1.592 676 M HN 0.141 nan 8.290 nan 0.000 0.461 677 T N -0.243 114.208 114.554 -0.171 0.000 2.899 677 T HA 0.233 4.583 4.350 -0.000 0.000 0.295 677 T C 0.498 175.336 174.700 0.231 0.000 1.033 677 T CA -0.738 61.393 62.100 0.051 0.000 1.084 677 T CB 0.993 69.884 68.868 0.038 0.000 0.979 677 T HN 0.623 nan 8.240 nan 0.000 0.532 678 S N 0.813 116.632 115.700 0.198 0.000 2.537 678 S HA 0.108 4.578 4.470 -0.000 0.000 0.286 678 S C 0.627 175.336 174.600 0.182 0.000 1.299 678 S CA -0.637 57.699 58.200 0.227 0.000 1.067 678 S CB -0.194 63.086 63.200 0.132 0.000 0.864 678 S HN 0.637 nan 8.310 nan 0.000 0.494 679 R N 3.761 124.378 120.500 0.196 0.000 4.138 679 R HA 0.141 4.481 4.340 -0.000 0.000 0.206 679 R C 0.115 176.444 176.300 0.049 0.000 1.667 679 R CA -0.189 55.958 56.100 0.077 0.000 1.481 679 R CB -0.167 30.154 30.300 0.034 0.000 1.388 679 R HN 0.484 nan 8.270 nan 0.000 0.776 680 S N 0.484 116.212 115.700 0.046 0.000 2.593 680 S HA 0.096 4.566 4.470 -0.000 0.000 0.300 680 S C 1.506 176.117 174.600 0.018 0.000 1.267 680 S CA 0.932 59.151 58.200 0.031 0.000 1.065 680 S CB 0.927 64.143 63.200 0.028 0.000 0.807 680 S HN 0.886 nan 8.310 nan 0.000 0.499 681 G N 2.365 111.174 108.800 0.015 0.000 2.254 681 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.225 681 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.225 681 G C 1.039 175.944 174.900 0.009 0.000 1.003 681 G CA 0.579 45.685 45.100 0.010 0.000 0.622 681 G HN 0.719 nan 8.290 nan 0.000 0.507 682 T N 0.589 115.149 114.554 0.011 0.000 2.803 682 T HA -0.084 4.266 4.350 -0.000 0.000 0.269 682 T C 1.968 176.674 174.700 0.009 0.000 1.052 682 T CA 2.306 64.412 62.100 0.010 0.000 1.136 682 T CB -0.399 68.479 68.868 0.017 0.000 0.864 682 T HN 0.413 nan 8.240 nan 0.000 0.467 683 D N 0.415 120.821 120.400 0.009 0.000 2.144 683 D HA -0.054 4.586 4.640 -0.000 0.000 0.199 683 D C 2.197 178.502 176.300 0.007 0.000 0.984 683 D CA 0.768 54.772 54.000 0.006 0.000 0.834 683 D CB -0.419 40.384 40.800 0.006 0.000 0.955 683 D HN 0.316 nan 8.370 nan 0.000 0.465 684 V N 1.454 121.372 119.914 0.008 0.000 2.407 684 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 684 V C 1.888 177.987 176.094 0.009 0.000 1.055 684 V CA 1.617 63.921 62.300 0.007 0.000 1.049 684 V CB -0.345 31.482 31.823 0.006 0.000 0.662 684 V HN 0.047 nan 8.190 nan 0.000 0.455 685 D N 0.403 120.808 120.400 0.009 0.000 2.097 685 D HA -0.097 4.543 4.640 -0.000 0.000 0.197 685 D C 2.264 178.573 176.300 0.015 0.000 0.984 685 D CA 1.646 55.653 54.000 0.012 0.000 0.826 685 D CB -0.386 40.420 40.800 0.010 0.000 0.973 685 D HN 0.410 nan 8.370 nan 0.000 0.460 686 A N 1.018 123.844 122.820 0.010 0.000 1.883 686 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 686 A C 2.306 179.899 177.584 0.015 0.000 1.186 686 A CA 2.505 54.546 52.037 0.007 0.000 0.624 686 A CB -0.834 18.167 19.000 0.001 0.000 0.822 686 A HN 0.243 nan 8.150 nan 0.000 0.444 687 A N -0.045 122.783 122.820 0.014 0.000 1.902 687 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 687 A C 2.028 179.626 177.584 0.024 0.000 1.181 687 A CA 2.064 54.111 52.037 0.017 0.000 0.623 687 A CB -0.701 18.306 19.000 0.012 0.000 0.818 687 A HN 0.565 nan 8.150 nan 0.000 0.443 688 N N 0.242 118.956 118.700 0.022 0.000 2.069 688 N HA -0.106 4.634 4.740 -0.000 0.000 0.191 688 N C 1.577 177.114 175.510 0.044 0.000 1.031 688 N CA 1.704 54.768 53.050 0.022 0.000 0.852 688 N CB -0.477 38.019 38.487 0.015 0.000 1.018 688 N HN 0.469 nan 8.380 nan 0.000 0.423 689 L N 0.261 121.527 121.223 0.072 0.000 2.083 689 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 689 L C 2.676 179.670 176.870 0.207 0.000 1.083 689 L CA 0.997 55.935 54.840 0.165 0.000 0.752 689 L CB -0.369 41.761 42.059 0.119 0.000 0.899 689 L HN 0.230 nan 8.230 nan 0.000 0.433 690 R N -0.072 120.491 120.500 0.104 0.000 2.073 690 R HA -0.194 4.146 4.340 -0.000 0.000 0.234 690 R C 2.299 178.657 176.300 0.097 0.000 1.134 690 R CA 1.453 57.608 56.100 0.092 0.000 0.952 690 R CB -0.059 30.269 30.300 0.046 0.000 0.850 690 R HN 0.214 nan 8.270 nan 0.000 0.433 691 E N -0.180 120.056 120.200 0.060 0.000 2.072 691 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 691 E C 1.885 178.492 176.600 0.013 0.000 0.985 691 E CA 1.676 58.096 56.400 0.034 0.000 0.801 691 E CB -0.225 29.483 29.700 0.014 0.000 0.750 691 E HN 0.361 nan 8.360 nan 0.000 0.452 692 T N 0.414 114.960 114.554 -0.014 0.000 2.674 692 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 692 T C 1.664 176.224 174.700 -0.234 0.000 1.039 692 T CA 1.225 63.236 62.100 -0.148 0.000 1.150 692 T CB -0.414 68.309 68.868 -0.242 0.000 0.864 692 T HN 0.111 nan 8.240 nan 0.000 0.427 693 F N 1.027 120.962 119.950 -0.025 0.000 2.407 693 F HA 0.165 4.692 4.527 -0.000 0.000 0.299 693 F C 2.487 178.348 175.800 0.101 0.000 1.097 693 F CA 0.370 58.373 58.000 0.005 0.000 1.422 693 F CB -0.244 38.685 39.000 -0.118 0.000 1.067 693 F HN -0.024 nan 8.300 nan 0.000 0.539 694 R N 0.598 121.200 120.500 0.170 0.000 2.092 694 R HA -0.127 4.213 4.340 -0.000 0.000 0.231 694 R C 1.810 178.158 176.300 0.081 0.000 1.119 694 R CA 1.466 57.640 56.100 0.123 0.000 0.970 694 R CB -0.214 30.133 30.300 0.077 0.000 0.864 694 R HN 0.173 nan 8.270 nan 0.000 0.440 695 N N 0.690 119.412 118.700 0.037 0.000 2.381 695 N HA -0.100 4.640 4.740 -0.000 0.000 0.182 695 N C 1.364 176.885 175.510 0.018 0.000 1.025 695 N CA 0.844 53.900 53.050 0.009 0.000 0.888 695 N CB 0.075 38.547 38.487 -0.025 0.000 0.965 695 N HN 0.316 nan 8.380 nan 0.000 0.438 696 L N 0.252 121.507 121.223 0.052 0.000 2.592 696 L HA 0.123 4.463 4.340 -0.000 0.000 0.227 696 L C -0.002 176.947 176.870 0.132 0.000 1.127 696 L CA 0.022 54.927 54.840 0.109 0.000 0.884 696 L CB -0.001 42.146 42.059 0.148 0.000 1.065 696 L HN -0.086 nan 8.230 nan 0.000 0.457 697 K N -1.315 119.145 120.400 0.100 0.000 3.251 697 K HA -0.200 4.120 4.320 -0.000 0.000 0.282 697 K C -0.837 175.733 176.600 -0.050 0.000 1.201 697 K CA 0.666 56.962 56.287 0.014 0.000 0.827 697 K CB -2.401 30.069 32.500 -0.051 0.000 1.286 697 K HN 0.160 nan 8.250 nan 0.000 0.503 698 Y N 0.774 121.125 120.300 0.084 0.000 2.352 698 Y HA 0.257 4.807 4.550 -0.000 0.000 0.326 698 Y C 0.998 176.929 175.900 0.052 0.000 1.166 698 Y CA -0.814 57.334 58.100 0.079 0.000 1.182 698 Y CB 1.113 39.649 38.460 0.126 0.000 1.216 698 Y HN 0.065 nan 8.280 nan 0.000 0.474 699 E N 2.534 122.833 120.200 0.164 0.000 1.932 699 E HA 0.282 4.632 4.350 -0.000 0.000 0.275 699 E C -1.316 175.344 176.600 0.101 0.000 1.159 699 E CA -0.296 56.166 56.400 0.103 0.000 0.905 699 E CB 0.293 30.038 29.700 0.074 0.000 1.059 699 E HN 0.400 nan 8.360 nan 0.000 0.400 700 V N 5.494 125.459 119.914 0.086 0.000 2.546 700 V HA 0.292 4.412 4.120 -0.000 0.000 0.284 700 V C 0.318 176.421 176.094 0.016 0.000 1.050 700 V CA -0.177 62.145 62.300 0.037 0.000 0.981 700 V CB 1.174 33.028 31.823 0.052 0.000 0.990 700 V HN 0.630 nan 8.190 nan 0.000 0.474 701 R N 3.485 123.978 120.500 -0.012 0.000 2.473 701 R HA 0.408 4.748 4.340 -0.000 0.000 0.303 701 R C -1.084 175.205 176.300 -0.019 0.000 1.002 701 R CA -0.642 55.457 56.100 -0.002 0.000 0.884 701 R CB 1.263 31.572 30.300 0.015 0.000 1.173 701 R HN 0.666 nan 8.270 nan 0.000 0.464 702 N N 2.180 120.874 118.700 -0.011 0.000 2.455 702 N HA 0.239 4.979 4.740 -0.000 0.000 0.280 702 N C -0.880 174.626 175.510 -0.007 0.000 1.055 702 N CA -0.265 52.776 53.050 -0.015 0.000 0.961 702 N CB 0.944 39.426 38.487 -0.009 0.000 1.121 702 N HN 0.101 nan 8.380 nan 0.000 0.476 703 K N 1.762 122.157 120.400 -0.008 0.000 2.426 703 K HA 0.399 4.719 4.320 -0.000 0.000 0.254 703 K C -1.060 175.536 176.600 -0.007 0.000 0.936 703 K CA -0.606 55.680 56.287 -0.002 0.000 0.801 703 K CB 1.639 34.144 32.500 0.008 0.000 1.139 703 K HN 0.611 nan 8.250 nan 0.000 0.424 704 N N 1.607 120.300 118.700 -0.011 0.000 2.361 704 N HA 0.210 4.950 4.740 -0.000 0.000 0.302 704 N C -1.397 174.093 175.510 -0.034 0.000 1.074 704 N CA -0.722 52.315 53.050 -0.023 0.000 0.850 704 N CB 1.023 39.496 38.487 -0.022 0.000 1.228 704 N HN 0.380 nan 8.380 nan 0.000 0.491 705 D N 1.391 121.752 120.400 -0.065 0.000 3.142 705 D HA -0.180 4.460 4.640 -0.000 0.000 0.221 705 D C -0.877 175.396 176.300 -0.044 0.000 1.193 705 D CA 0.948 54.888 54.000 -0.100 0.000 0.900 705 D CB -0.504 40.234 40.800 -0.103 0.000 0.886 705 D HN 0.393 nan 8.370 nan 0.000 0.399 706 L N 0.788 121.995 121.223 -0.027 0.000 2.322 706 L HA 0.380 4.720 4.340 -0.000 0.000 0.279 706 L C 1.566 178.449 176.870 0.023 0.000 1.036 706 L CA -0.796 54.050 54.840 0.011 0.000 0.807 706 L CB 1.620 43.694 42.059 0.025 0.000 1.226 706 L HN 0.167 nan 8.230 nan 0.000 0.433 707 T N -1.486 113.089 114.554 0.034 0.000 2.788 707 T HA 0.196 4.546 4.350 -0.000 0.000 0.287 707 T C 1.254 175.971 174.700 0.029 0.000 1.007 707 T CA -0.625 61.487 62.100 0.021 0.000 1.005 707 T CB 0.811 69.691 68.868 0.019 0.000 1.012 707 T HN 0.719 nan 8.240 nan 0.000 0.530 708 R N 0.875 121.387 120.500 0.019 0.000 2.103 708 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 708 R C 1.894 178.213 176.300 0.032 0.000 1.142 708 R CA 1.719 57.833 56.100 0.024 0.000 0.960 708 R CB -0.734 29.564 30.300 -0.002 0.000 0.858 708 R HN 0.646 nan 8.270 nan 0.000 0.439 709 E N 1.234 121.448 120.200 0.024 0.000 2.077 709 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 709 E C 1.927 178.547 176.600 0.034 0.000 0.989 709 E CA 1.658 58.076 56.400 0.029 0.000 0.800 709 E CB -0.080 29.633 29.700 0.022 0.000 0.746 709 E HN 0.522 nan 8.360 nan 0.000 0.452 710 E N 0.099 120.318 120.200 0.032 0.000 2.150 710 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 710 E C 2.087 178.712 176.600 0.040 0.000 0.985 710 E CA 0.652 57.069 56.400 0.029 0.000 0.814 710 E CB -0.103 29.613 29.700 0.028 0.000 0.752 710 E HN 0.269 nan 8.360 nan 0.000 0.466 711 I N 0.554 121.159 120.570 0.058 0.000 2.142 711 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 711 I C 2.356 178.537 176.117 0.107 0.000 1.078 711 I CA 0.882 62.233 61.300 0.086 0.000 1.343 711 I CB -0.210 37.847 38.000 0.096 0.000 1.046 711 I HN -0.001 nan 8.210 nan 0.000 0.405 712 V N 0.743 120.725 119.914 0.113 0.000 2.287 712 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 712 V C 2.485 178.600 176.094 0.036 0.000 1.053 712 V CA 2.273 64.674 62.300 0.167 0.000 1.027 712 V CB -0.662 31.262 31.823 0.169 0.000 0.646 712 V HN 0.498 nan 8.190 nan 0.000 0.447 713 E N -0.239 119.964 120.200 0.004 0.000 2.085 713 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 713 E C 2.178 178.718 176.600 -0.100 0.000 0.994 713 E CA 1.722 58.087 56.400 -0.059 0.000 0.801 713 E CB -0.163 29.524 29.700 -0.023 0.000 0.743 713 E HN 0.446 nan 8.360 nan 0.000 0.453 714 L N 0.470 121.672 121.223 -0.036 0.000 2.017 714 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 714 L C 2.229 179.083 176.870 -0.028 0.000 1.073 714 L CA 1.721 56.553 54.840 -0.013 0.000 0.745 714 L CB -0.398 41.686 42.059 0.041 0.000 0.894 714 L HN 0.227 nan 8.230 nan 0.000 0.432 715 M N -0.704 118.894 119.600 -0.005 0.000 2.159 715 M HA -0.186 4.294 4.480 -0.000 0.000 0.263 715 M C 2.443 178.446 176.300 -0.495 0.000 1.063 715 M CA 1.513 56.838 55.300 0.042 0.000 1.110 715 M CB -1.321 31.468 32.600 0.315 0.000 1.374 715 M HN 0.359 nan 8.290 nan 0.000 0.411 716 R N 0.518 120.447 120.500 -0.952 0.000 2.070 716 R HA -0.176 4.164 4.340 -0.000 0.000 0.233 716 R C 1.602 177.543 176.300 -0.599 0.000 1.137 716 R CA 2.075 57.374 56.100 -1.336 0.000 0.945 716 R CB -0.126 29.561 30.300 -1.022 0.000 0.845 716 R HN 0.238 nan 8.270 nan 0.000 0.430 717 D N -0.206 119.988 120.400 -0.342 0.000 2.104 717 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 717 D C 1.909 178.129 176.300 -0.133 0.000 0.994 717 D CA 1.425 55.312 54.000 -0.188 0.000 0.830 717 D CB -0.114 40.619 40.800 -0.111 0.000 0.959 717 D HN 0.054 nan 8.370 nan 0.000 0.452 718 V N 0.884 120.754 119.914 -0.072 0.000 2.332 718 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 718 V C 2.474 178.613 176.094 0.074 0.000 1.055 718 V CA 2.007 64.347 62.300 0.067 0.000 1.038 718 V CB -0.825 31.144 31.823 0.243 0.000 0.651 718 V HN 0.323 nan 8.190 nan 0.000 0.450 719 S N -0.200 115.379 115.700 -0.202 0.000 2.447 719 S HA -0.166 4.304 4.470 -0.000 0.000 0.233 719 S C 1.767 176.270 174.600 -0.163 0.000 1.006 719 S CA 1.151 59.118 58.200 -0.389 0.000 0.957 719 S CB -0.391 62.219 63.200 -0.984 0.000 0.773 719 S HN 0.658 nan 8.310 nan 0.000 0.507 720 K N 0.822 121.127 120.400 -0.159 0.000 2.426 720 K HA 0.231 4.551 4.320 -0.000 0.000 0.193 720 K C 0.627 177.176 176.600 -0.085 0.000 1.028 720 K CA 0.069 56.289 56.287 -0.111 0.000 1.047 720 K CB 0.170 32.593 32.500 -0.129 0.000 0.821 720 K HN 0.552 nan 8.250 nan 0.000 0.513 721 E N 1.207 121.349 120.200 -0.097 0.000 2.391 721 E HA -0.031 4.319 4.350 -0.000 0.000 0.255 721 E C -0.463 175.991 176.600 -0.244 0.000 1.187 721 E CA -0.101 56.182 56.400 -0.194 0.000 0.941 721 E CB 0.695 30.216 29.700 -0.297 0.000 1.010 721 E HN 0.005 nan 8.360 nan 0.000 0.458 725 S N 1.210 116.925 115.700 0.024 0.000 2.389 725 S HA -0.185 4.285 4.470 -0.000 0.000 0.231 725 S C 1.777 176.387 174.600 0.016 0.000 1.052 725 S CA 1.641 59.852 58.200 0.019 0.000 1.053 725 S CB 0.033 63.258 63.200 0.042 0.000 0.886 725 S HN 0.220 nan 8.310 nan 0.000 0.456 726 K N 0.825 121.244 120.400 0.032 0.000 2.476 726 K HA 0.233 4.553 4.320 -0.000 0.000 0.196 726 K C 0.149 176.767 176.600 0.029 0.000 1.025 726 K CA 0.152 56.496 56.287 0.095 0.000 1.138 726 K CB 0.232 32.778 32.500 0.076 0.000 0.860 726 K HN 0.231 nan 8.250 nan 0.000 0.515 727 R N -0.818 119.608 120.500 -0.124 0.000 2.589 727 R HA 0.298 4.638 4.340 -0.000 0.000 0.293 727 R C 0.533 176.581 176.300 -0.420 0.000 0.963 727 R CA -0.290 55.728 56.100 -0.136 0.000 0.905 727 R CB 1.693 32.012 30.300 0.032 0.000 1.144 727 R HN -0.051 nan 8.270 nan 0.000 0.459 728 S N 0.229 115.787 115.700 -0.236 0.000 2.414 728 S HA -0.048 4.422 4.470 -0.000 0.000 0.227 728 S C 0.671 175.183 174.600 -0.147 0.000 1.022 728 S CA 0.944 59.030 58.200 -0.191 0.000 0.958 728 S CB 0.116 63.366 63.200 0.083 0.000 0.797 728 S HN 0.788 nan 8.310 nan 0.000 0.493 729 S N -0.441 115.218 115.700 -0.067 0.000 2.757 729 S HA 0.736 5.206 4.470 -0.000 0.000 0.285 729 S C -1.654 173.004 174.600 0.097 0.000 1.196 729 S CA -0.905 57.286 58.200 -0.015 0.000 0.856 729 S CB 1.360 64.579 63.200 0.032 0.000 1.212 729 S HN 0.146 nan 8.310 nan 0.000 0.516 730 F N 0.576 120.437 119.950 -0.149 0.000 2.574 730 F HA 0.759 5.286 4.527 -0.000 0.000 0.313 730 F C -1.784 173.786 175.800 -0.385 0.000 1.130 730 F CA -0.642 57.204 58.000 -0.257 0.000 0.936 730 F CB 1.889 40.623 39.000 -0.443 0.000 1.219 730 F HN 0.594 nan 8.300 nan 0.000 0.445 731 V N 5.084 124.181 119.914 -1.362 0.000 2.588 731 V HA 0.516 4.636 4.120 -0.000 0.000 0.304 731 V C -1.059 174.075 176.094 -1.601 0.000 1.042 731 V CA -0.892 60.609 62.300 -1.332 0.000 0.877 731 V CB 1.621 32.772 31.823 -1.120 0.000 0.996 731 V HN 1.002 nan 8.190 nan 0.000 0.425 732 C N 5.694 124.194 119.300 -1.334 0.000 2.431 732 C HA 0.858 5.318 4.460 -0.000 0.000 0.321 732 C C -0.700 173.975 174.990 -0.525 0.000 1.202 732 C CA -0.152 58.338 59.018 -0.880 0.000 1.398 732 C CB 0.775 28.055 27.740 -0.767 0.000 2.047 732 C HN 0.733 nan 8.230 nan 0.000 0.465 733 V N 7.247 126.944 119.914 -0.361 0.000 2.487 733 V HA 0.522 4.642 4.120 -0.000 0.000 0.298 733 V C -0.411 175.629 176.094 -0.089 0.000 1.028 733 V CA -0.386 61.782 62.300 -0.219 0.000 0.860 733 V CB 1.594 33.268 31.823 -0.249 0.000 0.991 733 V HN 0.779 nan 8.190 nan 0.000 0.427 734 L N 6.064 127.278 121.223 -0.016 0.000 2.319 734 L HA 0.612 4.952 4.340 -0.000 0.000 0.281 734 L C -0.841 176.053 176.870 0.039 0.000 1.005 734 L CA -0.386 54.476 54.840 0.037 0.000 0.828 734 L CB 1.529 43.639 42.059 0.085 0.000 1.227 734 L HN 0.423 nan 8.230 nan 0.000 0.415 735 L N 3.282 124.530 121.223 0.043 0.000 2.316 735 L HA 0.726 5.066 4.340 -0.000 0.000 0.280 735 L C 0.000 176.922 176.870 0.086 0.000 1.006 735 L CA -0.014 54.851 54.840 0.043 0.000 0.836 735 L CB 1.573 43.645 42.059 0.022 0.000 1.221 735 L HN 0.734 nan 8.230 nan 0.000 0.418 736 S N 0.633 116.387 115.700 0.089 0.000 2.654 736 S HA 0.366 4.836 4.470 -0.000 0.000 0.267 736 S C -1.347 173.275 174.600 0.037 0.000 1.151 736 S CA -0.736 57.563 58.200 0.165 0.000 0.873 736 S CB 0.993 64.387 63.200 0.324 0.000 1.181 736 S HN 0.603 nan 8.310 nan 0.000 0.489 737 H N 0.055 119.190 119.070 0.110 0.000 2.547 737 H HA 0.654 5.210 4.556 -0.000 0.000 0.362 737 H C 0.591 176.039 175.328 0.199 0.000 1.181 737 H CA 0.782 56.793 56.048 -0.063 0.000 1.376 737 H CB 1.112 30.571 29.762 -0.504 0.000 1.488 737 H HN 0.940 nan 8.280 nan 0.000 0.583 738 G N 0.430 109.425 108.800 0.325 0.000 2.506 738 G HA2 0.406 4.366 3.960 -0.000 0.000 0.292 738 G HA3 0.406 4.366 3.960 -0.000 0.000 0.292 738 G C -1.298 173.769 174.900 0.277 0.000 1.425 738 G CA -0.649 44.686 45.100 0.392 0.000 0.788 738 G HN 0.522 nan 8.290 nan 0.000 0.490 739 E N -0.965 119.371 120.200 0.226 0.000 2.446 739 E HA 0.439 4.789 4.350 -0.000 0.000 0.267 739 E C -1.104 175.542 176.600 0.077 0.000 0.955 739 E CA -0.979 55.506 56.400 0.141 0.000 0.842 739 E CB 1.888 31.680 29.700 0.154 0.000 1.504 739 E HN 0.413 nan 8.360 nan 0.000 0.438 740 E N 0.190 120.419 120.200 0.048 0.000 2.493 740 E HA 0.159 4.509 4.350 -0.000 0.000 0.255 740 E C 0.485 177.090 176.600 0.008 0.000 0.999 740 E CA 1.415 57.829 56.400 0.024 0.000 0.934 740 E CB 0.056 29.765 29.700 0.015 0.000 0.940 740 E HN 0.691 nan 8.360 nan 0.000 0.473 741 G N 4.120 112.920 108.800 0.001 0.000 2.203 741 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.263 741 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.263 741 G C 0.170 175.050 174.900 -0.033 0.000 1.012 741 G CA 0.599 45.687 45.100 -0.020 0.000 0.749 741 G HN 0.491 nan 8.290 nan 0.000 0.512 742 I N -0.334 120.225 120.570 -0.018 0.000 2.802 742 I HA 0.629 4.799 4.170 -0.000 0.000 0.298 742 I C -0.285 175.825 176.117 -0.012 0.000 1.176 742 I CA -1.530 59.734 61.300 -0.061 0.000 1.025 742 I CB 2.108 40.036 38.000 -0.120 0.000 1.243 742 I HN 0.155 nan 8.210 nan 0.000 0.424 743 I N 1.161 121.700 120.570 -0.052 0.000 2.647 743 I HA 0.573 4.743 4.170 -0.000 0.000 0.295 743 I C -1.386 174.729 176.117 -0.004 0.000 1.078 743 I CA -0.427 60.916 61.300 0.071 0.000 1.048 743 I CB 1.508 39.567 38.000 0.099 0.000 1.239 743 I HN 0.151 nan 8.210 nan 0.000 0.421 744 F N 3.202 123.241 119.950 0.148 0.000 2.404 744 F HA 0.756 5.283 4.527 -0.000 0.000 0.345 744 F C 1.203 177.169 175.800 0.275 0.000 1.110 744 F CA 0.014 58.133 58.000 0.199 0.000 1.130 744 F CB 1.699 40.825 39.000 0.210 0.000 1.129 744 F HN 0.780 nan 8.300 nan 0.000 0.500 745 G N 0.290 109.280 108.800 0.316 0.000 2.547 745 G HA2 0.326 4.286 3.960 -0.000 0.000 0.291 745 G HA3 0.326 4.286 3.960 -0.000 0.000 0.291 745 G C 0.866 175.939 174.900 0.287 0.000 1.211 745 G CA -0.078 45.150 45.100 0.212 0.000 0.950 745 G HN 0.726 nan 8.290 nan 0.000 0.504 746 T N -1.791 112.802 114.554 0.066 0.000 2.946 746 T HA -0.120 4.230 4.350 -0.000 0.000 0.271 746 T C 0.957 175.669 174.700 0.020 0.000 1.104 746 T CA 1.252 63.349 62.100 -0.004 0.000 1.114 746 T CB -0.478 68.398 68.868 0.013 0.000 0.867 746 T HN 0.650 nan 8.240 nan 0.000 0.513 755 P HA 0.497 nan 4.420 nan 0.000 0.275 755 P C -0.694 176.391 177.300 -0.360 0.000 1.228 755 P CA -0.249 62.351 63.100 -0.833 0.000 0.786 755 P CB 1.948 33.120 31.700 -0.881 0.000 0.927 756 V N 2.667 122.393 119.914 -0.313 0.000 2.638 756 V HA 0.210 4.330 4.120 -0.000 0.000 0.306 756 V C -0.054 175.963 176.094 -0.130 0.000 1.052 756 V CA -0.661 61.554 62.300 -0.142 0.000 0.885 756 V CB 1.928 33.723 31.823 -0.048 0.000 0.999 756 V HN 0.496 nan 8.190 nan 0.000 0.424 757 D N 3.592 123.932 120.400 -0.099 0.000 2.351 757 D HA 0.232 4.872 4.640 -0.000 0.000 0.251 757 D C 1.148 177.407 176.300 -0.069 0.000 1.137 757 D CA -0.052 53.895 54.000 -0.088 0.000 0.879 757 D CB 2.196 42.945 40.800 -0.085 0.000 1.181 757 D HN 0.377 nan 8.370 nan 0.000 0.448 758 L N 2.345 123.529 121.223 -0.066 0.000 2.131 758 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 758 L C 2.443 179.246 176.870 -0.111 0.000 1.092 758 L CA 1.049 55.848 54.840 -0.068 0.000 0.759 758 L CB -0.207 41.810 42.059 -0.069 0.000 0.903 758 L HN 0.387 nan 8.230 nan 0.000 0.435 759 K N 0.665 120.997 120.400 -0.113 0.000 2.147 759 K HA -0.249 4.071 4.320 -0.000 0.000 0.205 759 K C 2.170 178.671 176.600 -0.164 0.000 1.049 759 K CA 1.301 57.507 56.287 -0.134 0.000 0.936 759 K CB 0.136 32.570 32.500 -0.111 0.000 0.722 759 K HN -0.002 nan 8.250 nan 0.000 0.446 760 K N 1.620 121.930 120.400 -0.149 0.000 2.026 760 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 760 K C 1.891 178.327 176.600 -0.273 0.000 1.048 760 K CA 1.863 58.026 56.287 -0.206 0.000 0.929 760 K CB -0.251 32.182 32.500 -0.111 0.000 0.713 760 K HN 0.394 nan 8.250 nan 0.000 0.439 761 I N -2.992 117.561 120.570 -0.029 0.000 2.716 761 I HA -0.003 4.167 4.170 -0.000 0.000 0.259 761 I C 1.489 177.790 176.117 0.305 0.000 1.172 761 I CA 0.952 62.407 61.300 0.259 0.000 1.478 761 I CB -0.580 37.639 38.000 0.365 0.000 1.104 761 I HN -0.048 nan 8.210 nan 0.000 0.439 762 T N 1.788 116.344 114.554 0.002 0.000 2.857 762 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 762 T C 1.729 176.449 174.700 0.033 0.000 1.048 762 T CA 1.463 63.493 62.100 -0.116 0.000 1.139 762 T CB -0.329 68.302 68.868 -0.396 0.000 0.874 762 T HN 0.372 nan 8.240 nan 0.000 0.455 763 N N 1.074 119.686 118.700 -0.146 0.000 2.205 763 N HA -0.053 4.687 4.740 -0.000 0.000 0.186 763 N C 1.399 176.802 175.510 -0.178 0.000 1.015 763 N CA 0.888 53.820 53.050 -0.197 0.000 0.862 763 N CB -0.550 37.742 38.487 -0.326 0.000 0.986 763 N HN 0.349 nan 8.380 nan 0.000 0.429 764 F N -0.166 119.706 119.950 -0.132 0.000 2.236 764 F HA -0.111 4.416 4.527 -0.000 0.000 0.302 764 F C 1.295 176.766 175.800 -0.548 0.000 1.073 764 F CA 0.810 58.569 58.000 -0.402 0.000 1.336 764 F CB -0.609 37.993 39.000 -0.663 0.000 1.040 764 F HN 0.003 nan 8.300 nan 0.000 0.507 765 F N -0.080 119.951 119.950 0.136 0.000 2.639 765 F HA 0.197 4.724 4.527 -0.000 0.000 0.302 765 F C 1.017 176.838 175.800 0.034 0.000 1.097 765 F CA -0.714 57.318 58.000 0.053 0.000 1.294 765 F CB -0.413 38.644 39.000 0.095 0.000 1.027 765 F HN -0.244 nan 8.300 nan 0.000 0.550 766 R N 0.277 120.855 120.500 0.131 0.000 2.389 766 R HA 0.400 4.740 4.340 -0.000 0.000 0.295 766 R C 1.383 177.716 176.300 0.055 0.000 1.075 766 R CA 0.361 56.510 56.100 0.081 0.000 1.005 766 R CB 0.419 30.735 30.300 0.027 0.000 0.987 766 R HN 0.283 nan 8.270 nan 0.000 0.452 767 G N 3.729 112.565 108.800 0.061 0.000 2.985 767 G HA2 -0.505 3.455 3.960 -0.000 0.000 0.304 767 G HA3 -0.505 3.455 3.960 -0.000 0.000 0.304 767 G C 0.860 175.780 174.900 0.034 0.000 1.164 767 G CA 1.593 46.722 45.100 0.048 0.000 0.988 767 G HN 0.963 nan 8.290 nan 0.000 0.737 768 D N -0.295 120.118 120.400 0.022 0.000 2.355 768 D HA 0.099 4.739 4.640 -0.000 0.000 0.218 768 D C 2.309 178.612 176.300 0.006 0.000 1.004 768 D CA 0.576 54.584 54.000 0.013 0.000 0.880 768 D CB -0.169 40.635 40.800 0.007 0.000 0.911 768 D HN 0.401 nan 8.370 nan 0.000 0.528 769 R N -0.467 120.035 120.500 0.005 0.000 2.105 769 R HA 0.189 4.529 4.340 -0.000 0.000 0.214 769 R C 0.429 176.720 176.300 -0.016 0.000 1.091 769 R CA 0.522 56.618 56.100 -0.008 0.000 1.007 769 R CB 0.092 30.381 30.300 -0.018 0.000 0.912 769 R HN 0.193 nan 8.270 nan 0.000 0.450 770 C N 1.298 120.596 119.300 -0.005 0.000 2.787 770 C HA 0.427 4.887 4.460 -0.000 0.000 0.265 770 C C 1.284 176.287 174.990 0.022 0.000 1.190 770 C CA -1.069 57.946 59.018 -0.006 0.000 1.616 770 C CB -0.396 27.334 27.740 -0.018 0.000 1.732 770 C HN 0.408 nan 8.230 nan 0.000 0.433 771 R N 1.878 122.391 120.500 0.022 0.000 2.133 771 R HA -0.130 4.210 4.340 -0.000 0.000 0.247 771 R C 2.416 178.737 176.300 0.036 0.000 1.151 771 R CA 2.459 58.576 56.100 0.028 0.000 0.971 771 R CB -0.119 30.195 30.300 0.023 0.000 0.866 771 R HN 0.808 nan 8.270 nan 0.000 0.447 772 S N -1.111 114.618 115.700 0.049 0.000 2.555 772 S HA -0.018 4.452 4.470 -0.000 0.000 0.230 772 S C 1.471 176.092 174.600 0.036 0.000 0.978 772 S CA 0.674 58.909 58.200 0.059 0.000 0.934 772 S CB -0.004 63.252 63.200 0.093 0.000 0.766 772 S HN 0.345 nan 8.310 nan 0.000 0.533 773 L N 0.886 122.116 121.223 0.011 0.000 2.858 773 L HA 0.231 4.571 4.340 -0.000 0.000 0.251 773 L C 0.088 176.955 176.870 -0.005 0.000 1.149 773 L CA -0.185 54.630 54.840 -0.041 0.000 0.955 773 L CB 0.179 42.172 42.059 -0.110 0.000 1.289 773 L HN 0.159 nan 8.230 nan 0.000 0.542 774 T N 0.636 115.205 114.554 0.025 0.000 2.908 774 T HA 0.227 4.577 4.350 -0.000 0.000 0.301 774 T C 1.221 175.956 174.700 0.059 0.000 1.019 774 T CA 1.113 63.241 62.100 0.045 0.000 1.152 774 T CB 0.814 69.710 68.868 0.048 0.000 0.966 774 T HN 0.568 nan 8.240 nan 0.000 0.540 775 G N 2.820 111.669 108.800 0.081 0.000 2.162 775 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 775 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 775 G C 0.004 174.979 174.900 0.126 0.000 0.976 775 G CA 0.169 45.346 45.100 0.129 0.000 0.655 775 G HN 0.670 nan 8.290 nan 0.000 0.533 776 K N 1.169 121.574 120.400 0.008 0.000 2.207 776 K HA 0.517 4.837 4.320 -0.000 0.000 0.255 776 K C -2.512 173.926 176.600 -0.270 0.000 0.941 776 K CA -2.139 54.066 56.287 -0.137 0.000 0.825 776 K CB 2.486 34.907 32.500 -0.132 0.000 1.119 776 K HN -0.005 nan 8.250 nan 0.000 0.430 777 P HA 0.018 nan 4.420 nan 0.000 0.267 777 P C -1.281 175.904 177.300 -0.192 0.000 1.209 777 P CA 0.033 62.832 63.100 -0.501 0.000 0.763 777 P CB 0.466 31.717 31.700 -0.749 0.000 0.816 778 K N 3.873 124.229 120.400 -0.074 0.000 2.449 778 K HA 0.444 4.764 4.320 -0.000 0.000 0.257 778 K C -0.321 176.251 176.600 -0.047 0.000 0.989 778 K CA -0.551 55.728 56.287 -0.014 0.000 0.916 778 K CB 1.172 33.764 32.500 0.153 0.000 1.136 778 K HN 0.429 nan 8.250 nan 0.000 0.439 779 L N 3.781 124.827 121.223 -0.295 0.000 2.282 779 L HA 0.515 4.855 4.340 -0.000 0.000 0.288 779 L C -0.720 175.814 176.870 -0.562 0.000 1.033 779 L CA -0.783 53.889 54.840 -0.279 0.000 0.807 779 L CB 0.404 42.310 42.059 -0.256 0.000 1.209 779 L HN 0.418 nan 8.230 nan 0.000 0.423 780 F N 3.819 123.679 119.950 -0.149 0.000 2.382 780 F HA 0.481 5.008 4.527 -0.000 0.000 0.361 780 F C 0.178 175.914 175.800 -0.106 0.000 1.109 780 F CA -0.416 57.498 58.000 -0.143 0.000 1.031 780 F CB 1.276 40.230 39.000 -0.077 0.000 1.234 780 F HN 0.265 nan 8.300 nan 0.000 0.445 781 I N 5.397 125.940 120.570 -0.044 0.000 2.304 781 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 781 I C -0.451 175.672 176.117 0.009 0.000 1.018 781 I CA -0.270 61.015 61.300 -0.025 0.000 1.260 781 I CB 0.792 38.744 38.000 -0.080 0.000 1.390 781 I HN 0.415 nan 8.210 nan 0.000 0.475 782 I N 6.296 126.889 120.570 0.038 0.000 2.382 782 I HA 0.213 4.383 4.170 -0.000 0.000 0.285 782 I C -0.323 175.816 176.117 0.036 0.000 1.007 782 I CA -0.676 60.651 61.300 0.046 0.000 1.142 782 I CB 1.547 39.585 38.000 0.063 0.000 1.289 782 I HN 0.476 nan 8.210 nan 0.000 0.453 783 Q N 6.517 126.335 119.800 0.032 0.000 2.430 783 Q HA 0.795 5.135 4.340 -0.000 0.000 0.245 783 Q C -1.156 174.863 176.000 0.032 0.000 1.021 783 Q CA -0.331 55.486 55.803 0.024 0.000 0.867 783 Q CB 1.213 29.959 28.738 0.014 0.000 1.210 783 Q HN 0.784 nan 8.270 nan 0.000 0.487 784 A N 2.245 125.088 122.820 0.037 0.000 2.583 784 A HA 0.511 4.831 4.320 -0.000 0.000 0.292 784 A C -0.877 176.740 177.584 0.055 0.000 1.045 784 A CA -0.771 51.298 52.037 0.053 0.000 0.672 784 A CB 0.371 19.427 19.000 0.094 0.000 1.283 784 A HN 0.666 nan 8.150 nan 0.000 0.419 785 C N 0.333 119.672 119.300 0.066 0.000 2.656 785 C HA 0.506 4.966 4.460 -0.000 0.000 0.391 785 C C 1.506 176.535 174.990 0.065 0.000 1.300 785 C CA -0.141 58.911 59.018 0.057 0.000 2.302 785 C CB 0.018 27.791 27.740 0.056 0.000 2.655 785 C HN 0.816 nan 8.230 nan 0.000 0.656 786 R N 0.883 121.411 120.500 0.047 0.000 2.629 786 R HA 0.436 4.776 4.340 -0.000 0.000 0.408 786 R C 0.447 176.769 176.300 0.035 0.000 1.057 786 R CA 0.269 56.395 56.100 0.043 0.000 1.119 786 R CB 0.577 30.896 30.300 0.031 0.000 1.403 786 R HN 1.043 nan 8.270 nan 0.000 0.576 787 G N -0.192 108.631 108.800 0.037 0.000 2.350 787 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.282 787 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.282 787 G C -0.126 174.786 174.900 0.019 0.000 1.314 787 G CA -0.230 44.886 45.100 0.027 0.000 0.915 787 G HN -0.014 nan 8.290 nan 0.000 0.499 788 T N -1.769 112.792 114.554 0.011 0.000 3.228 788 T HA 0.486 4.836 4.350 -0.000 0.000 0.278 788 T C 0.166 174.868 174.700 0.003 0.000 1.014 788 T CA 0.118 62.220 62.100 0.004 0.000 0.904 788 T CB 0.302 69.168 68.868 -0.002 0.000 1.110 788 T HN 0.474 nan 8.240 nan 0.000 0.541 789 E N 1.311 121.515 120.200 0.006 0.000 2.301 789 E HA 0.512 4.862 4.350 -0.000 0.000 0.275 789 E C -0.705 175.898 176.600 0.005 0.000 1.030 789 E CA -0.515 55.888 56.400 0.005 0.000 0.852 789 E CB 1.365 31.069 29.700 0.006 0.000 1.060 789 E HN 0.395 nan 8.360 nan 0.000 0.401 790 L N 2.160 123.385 121.223 0.003 0.000 2.325 790 L HA 0.312 4.652 4.340 -0.000 0.000 0.278 790 L C -0.113 176.759 176.870 0.003 0.000 1.023 790 L CA -0.725 54.117 54.840 0.003 0.000 0.811 790 L CB 1.430 43.490 42.059 0.001 0.000 1.249 790 L HN 0.442 nan 8.230 nan 0.000 0.431 791 D N 1.200 121.603 120.400 0.004 0.000 2.392 791 D HA 0.177 4.817 4.640 -0.000 0.000 0.228 791 D C 0.218 176.520 176.300 0.003 0.000 1.074 791 D CA -0.408 53.594 54.000 0.004 0.000 0.838 791 D CB 1.654 42.456 40.800 0.005 0.000 1.067 791 D HN 0.546 nan 8.370 nan 0.000 0.511 792 C N 3.056 122.357 119.300 0.002 0.000 2.562 792 C HA 0.399 4.859 4.460 -0.000 0.000 0.266 792 C C 1.367 176.359 174.990 0.002 0.000 1.382 792 C CA 0.409 59.428 59.018 0.002 0.000 1.742 792 C CB -1.375 26.366 27.740 0.001 0.000 1.812 792 C HN 0.869 nan 8.230 nan 0.000 0.559 793 G N 0.779 109.580 108.800 0.002 0.000 2.855 793 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.352 793 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.352 793 G C -1.093 173.808 174.900 0.002 0.000 1.415 793 G CA 0.002 45.104 45.100 0.002 0.000 0.871 793 G HN 0.498 nan 8.290 nan 0.000 0.543 794 I N -0.096 120.475 120.570 0.002 0.000 2.913 794 I HA 0.765 4.934 4.170 -0.000 0.000 0.302 794 I C 0.116 176.234 176.117 0.002 0.000 1.246 794 I CA 0.428 61.729 61.300 0.002 0.000 1.010 794 I CB 1.730 39.732 38.000 0.002 0.000 1.259 794 I HN 1.648 nan 8.210 nan 0.000 0.434 795 E N 0.000 120.201 120.200 0.001 0.000 2.725 795 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 795 E CA 0.000 56.401 56.400 0.001 0.000 0.976 795 E CB 0.000 29.701 29.700 0.001 0.000 0.812 795 E HN 0.000 nan 8.360 nan 0.000 0.440