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 1rhm_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 0.000 176.271 176.300 -0.049 0.000 2.045 650 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 650 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 651 N N 1.546 120.215 118.700 -0.053 0.000 2.200 651 N HA 0.165 4.905 4.740 0.000 0.000 0.224 651 N C -0.341 175.104 175.510 -0.109 0.000 1.179 651 N CA -0.583 52.420 53.050 -0.078 0.000 0.877 651 N CB 0.817 39.275 38.487 -0.050 0.000 1.072 651 N HN 0.252 nan 8.380 nan 0.000 0.519 652 S N -0.389 115.252 115.700 -0.098 0.000 2.599 652 S HA 0.414 4.884 4.470 0.000 0.000 0.287 652 S C -0.791 173.760 174.600 -0.081 0.000 1.105 652 S CA -0.770 57.382 58.200 -0.080 0.000 0.899 652 S CB 0.995 64.203 63.200 0.013 0.000 1.100 652 S HN 0.091 nan 8.310 nan 0.000 0.482 653 Y N 1.681 122.017 120.300 0.060 0.000 2.497 653 Y HA 0.243 4.793 4.550 0.000 0.000 0.334 653 Y C 1.166 177.116 175.900 0.082 0.000 1.199 653 Y CA 0.143 58.291 58.100 0.079 0.000 1.425 653 Y CB 0.627 39.143 38.460 0.093 0.000 1.291 653 Y HN 0.683 nan 8.280 nan 0.000 0.562 654 K N 4.312 124.874 120.400 0.269 0.000 2.363 654 K HA 0.109 4.429 4.320 0.000 0.000 0.289 654 K C -0.940 175.796 176.600 0.227 0.000 1.063 654 K CA -0.142 56.244 56.287 0.166 0.000 0.967 654 K CB 0.098 32.659 32.500 0.102 0.000 0.987 654 K HN 0.576 nan 8.250 nan 0.000 0.473 655 M N 6.002 125.694 119.600 0.153 0.000 2.325 655 M HA 0.201 4.681 4.480 0.000 0.000 0.305 655 M C -1.336 175.025 176.300 0.101 0.000 1.047 655 M CA -0.424 54.972 55.300 0.160 0.000 0.981 655 M CB -0.734 31.944 32.600 0.130 0.000 1.307 655 M HN 0.659 nan 8.290 nan 0.000 0.418 662 M N -0.808 118.667 119.600 -0.210 0.000 2.657 662 M HA 0.436 4.916 4.480 0.000 0.000 0.262 662 M C 0.991 177.009 176.300 -0.469 0.000 1.213 662 M CA 1.809 56.845 55.300 -0.440 0.000 1.182 662 M CB -0.080 31.987 32.600 -0.887 0.000 1.303 662 M HN 0.130 nan 8.290 nan 0.000 0.501 663 G N 0.651 109.256 108.800 -0.326 0.000 2.343 663 G HA2 0.095 4.055 3.960 0.000 0.000 0.465 663 G HA3 0.095 4.055 3.960 0.000 0.000 0.465 663 G C -1.562 173.374 174.900 0.060 0.000 1.282 663 G CA -1.076 43.979 45.100 -0.075 0.000 0.996 663 G HN 0.087 nan 8.290 nan 0.000 0.521 664 L N -0.589 120.746 121.223 0.186 0.000 2.466 664 L HA 0.704 5.044 4.340 0.000 0.000 0.257 664 L C 0.817 177.688 176.870 0.002 0.000 1.189 664 L CA -0.322 54.610 54.840 0.153 0.000 0.813 664 L CB 1.452 43.665 42.059 0.256 0.000 1.118 664 L HN 1.112 nan 8.230 nan 0.000 0.471 665 C N 3.969 123.193 119.300 -0.126 0.000 3.078 665 C HA 0.467 4.927 4.460 0.000 0.000 0.320 665 C C -0.758 174.044 174.990 -0.313 0.000 1.039 665 C CA -0.833 57.942 59.018 -0.405 0.000 1.386 665 C CB -0.850 26.627 27.740 -0.439 0.000 1.836 665 C HN 0.453 nan 8.230 nan 0.000 0.514 666 I N 6.170 126.518 120.570 -0.370 0.000 2.352 666 I HA 0.348 4.518 4.170 0.000 0.000 0.290 666 I C 0.296 176.273 176.117 -0.233 0.000 1.036 666 I CA -0.263 60.911 61.300 -0.210 0.000 1.336 666 I CB 1.021 38.948 38.000 -0.122 0.000 1.407 666 I HN 0.535 nan 8.210 nan 0.000 0.497 667 I N 7.596 128.081 120.570 -0.142 0.000 2.388 667 I HA 0.328 4.498 4.170 0.000 0.000 0.281 667 I C 0.112 176.197 176.117 -0.053 0.000 1.046 667 I CA -0.383 60.850 61.300 -0.111 0.000 1.187 667 I CB 0.818 38.771 38.000 -0.079 0.000 1.351 667 I HN 0.340 nan 8.210 nan 0.000 0.472 668 I N 5.903 126.451 120.570 -0.037 0.000 2.322 668 I HA 0.105 4.275 4.170 0.000 0.000 0.292 668 I C 0.510 176.634 176.117 0.010 0.000 1.060 668 I CA 0.138 61.437 61.300 -0.001 0.000 1.309 668 I CB 0.223 38.239 38.000 0.026 0.000 1.415 668 I HN 0.580 nan 8.210 nan 0.000 0.492 669 N N 7.430 126.133 118.700 0.005 0.000 2.621 669 N HA 0.223 4.963 4.740 0.000 0.000 0.237 669 N C -0.988 174.524 175.510 0.003 0.000 0.997 669 N CA -0.404 52.654 53.050 0.012 0.000 0.918 669 N CB 0.629 39.118 38.487 0.005 0.000 1.122 669 N HN 0.636 nan 8.380 nan 0.000 0.510 670 N N 3.177 121.891 118.700 0.024 0.000 2.439 670 N HA 0.050 4.790 4.740 0.000 0.000 0.249 670 N C 0.699 176.218 175.510 0.015 0.000 1.003 670 N CA -0.231 52.785 53.050 -0.056 0.000 0.942 670 N CB 1.878 40.326 38.487 -0.066 0.000 1.115 670 N HN 0.554 nan 8.380 nan 0.000 0.505 671 K N 2.153 122.528 120.400 -0.042 0.000 2.240 671 K HA 0.134 4.454 4.320 0.000 0.000 0.202 671 K C -0.191 176.488 176.600 0.131 0.000 1.053 671 K CA 0.459 56.793 56.287 0.077 0.000 0.973 671 K CB 0.458 32.981 32.500 0.038 0.000 0.924 671 K HN 0.439 nan 8.250 nan 0.000 0.477 672 N N 0.914 119.584 118.700 -0.051 0.000 2.417 672 N HA 0.204 4.944 4.740 0.000 0.000 0.274 672 N C -1.334 174.091 175.510 -0.140 0.000 0.987 672 N CA -0.265 52.800 53.050 0.026 0.000 0.912 672 N CB 1.206 39.700 38.487 0.012 0.000 1.177 672 N HN -0.059 nan 8.380 nan 0.000 0.490 673 F N 0.599 120.599 119.950 0.083 0.000 2.458 673 F HA 0.248 4.775 4.527 0.000 0.000 0.330 673 F C 2.059 177.917 175.800 0.096 0.000 1.082 673 F CA -0.832 57.233 58.000 0.108 0.000 0.995 673 F CB 0.992 40.051 39.000 0.098 0.000 1.170 673 F HN 0.520 nan 8.300 nan 0.000 0.478 674 H N 1.750 120.931 119.070 0.186 0.000 2.387 674 H HA -0.078 4.478 4.556 0.000 0.000 0.299 674 H C 1.718 177.116 175.328 0.116 0.000 1.090 674 H CA 1.571 57.690 56.048 0.118 0.000 1.332 674 H CB 0.066 29.884 29.762 0.094 0.000 1.386 674 H HN 0.782 nan 8.280 nan 0.000 0.516 675 G N 0.722 109.519 108.800 -0.005 0.000 3.279 675 G HA2 0.093 4.053 3.960 0.000 0.000 0.230 675 G HA3 0.093 4.053 3.960 0.000 0.000 0.230 675 G C 0.269 175.040 174.900 -0.215 0.000 1.230 675 G CA -0.273 44.778 45.100 -0.081 0.000 0.891 675 G HN 0.110 nan 8.290 nan 0.000 0.518 676 M N 1.269 120.699 119.600 -0.283 0.000 2.472 676 M HA 0.335 4.815 4.480 0.000 0.000 0.331 676 M C 0.488 176.643 176.300 -0.241 0.000 1.170 676 M CA -0.535 54.425 55.300 -0.567 0.000 1.009 676 M CB 1.372 33.276 32.600 -1.160 0.000 1.672 676 M HN 0.111 nan 8.290 nan 0.000 0.453 677 T N -0.988 113.471 114.554 -0.159 0.000 2.918 677 T HA 0.494 4.844 4.350 0.000 0.000 0.283 677 T C 0.338 175.129 174.700 0.151 0.000 1.001 677 T CA -0.752 61.361 62.100 0.022 0.000 1.041 677 T CB 0.853 69.733 68.868 0.019 0.000 1.028 677 T HN 0.522 nan 8.240 nan 0.000 0.511 678 S N 0.899 116.688 115.700 0.148 0.000 2.549 678 S HA 0.159 4.629 4.470 0.000 0.000 0.286 678 S C 0.591 175.274 174.600 0.139 0.000 1.314 678 S CA -0.530 57.782 58.200 0.188 0.000 1.062 678 S CB -0.002 63.270 63.200 0.121 0.000 0.865 678 S HN 0.527 nan 8.310 nan 0.000 0.498 679 R N 2.585 123.178 120.500 0.155 0.000 2.870 679 R HA 0.182 4.522 4.340 0.000 0.000 0.254 679 R C -0.189 176.136 176.300 0.042 0.000 1.392 679 R CA -0.172 55.963 56.100 0.057 0.000 1.322 679 R CB 0.093 30.414 30.300 0.036 0.000 1.205 679 R HN 0.412 nan 8.270 nan 0.000 0.597 680 S N 0.658 116.376 115.700 0.030 0.000 2.549 680 S HA 0.225 4.695 4.470 0.000 0.000 0.286 680 S C 1.476 176.081 174.600 0.009 0.000 1.314 680 S CA 0.737 58.949 58.200 0.021 0.000 1.062 680 S CB 1.222 64.432 63.200 0.016 0.000 0.865 680 S HN 0.912 nan 8.310 nan 0.000 0.498 681 G N 2.096 110.902 108.800 0.009 0.000 2.241 681 G HA2 -0.320 3.640 3.960 0.000 0.000 0.244 681 G HA3 -0.320 3.640 3.960 0.000 0.000 0.244 681 G C 1.020 175.923 174.900 0.004 0.000 0.998 681 G CA 0.581 45.683 45.100 0.003 0.000 0.621 681 G HN 0.712 nan 8.290 nan 0.000 0.519 682 T N 0.435 114.995 114.554 0.009 0.000 2.897 682 T HA -0.047 4.303 4.350 0.000 0.000 0.271 682 T C 1.889 176.596 174.700 0.012 0.000 1.084 682 T CA 2.111 64.218 62.100 0.012 0.000 1.123 682 T CB -0.354 68.529 68.868 0.025 0.000 0.865 682 T HN 0.467 nan 8.240 nan 0.000 0.496 683 D N 0.288 120.695 120.400 0.011 0.000 2.234 683 D HA 0.002 4.642 4.640 0.000 0.000 0.205 683 D C 2.121 178.424 176.300 0.006 0.000 0.962 683 D CA 0.575 54.580 54.000 0.009 0.000 0.855 683 D CB -0.040 40.765 40.800 0.009 0.000 0.951 683 D HN 0.336 nan 8.370 nan 0.000 0.500 684 V N 1.453 121.369 119.914 0.004 0.000 2.515 684 V HA -0.177 3.943 4.120 0.000 0.000 0.250 684 V C 1.899 177.994 176.094 0.001 0.000 1.058 684 V CA 1.428 63.729 62.300 0.001 0.000 1.064 684 V CB -0.268 31.554 31.823 -0.001 0.000 0.675 684 V HN 0.011 nan 8.190 nan 0.000 0.461 685 D N 0.892 121.293 120.400 0.003 0.000 2.075 685 D HA -0.081 4.559 4.640 0.000 0.000 0.196 685 D C 2.295 178.601 176.300 0.011 0.000 0.985 685 D CA 1.773 55.776 54.000 0.005 0.000 0.834 685 D CB -0.562 40.242 40.800 0.005 0.000 0.987 685 D HN 0.357 nan 8.370 nan 0.000 0.452 686 A N 0.889 123.715 122.820 0.011 0.000 1.986 686 A HA -0.157 4.163 4.320 0.000 0.000 0.220 686 A C 2.220 179.813 177.584 0.015 0.000 1.171 686 A CA 2.576 54.621 52.037 0.012 0.000 0.640 686 A CB -0.673 18.331 19.000 0.007 0.000 0.811 686 A HN 0.267 nan 8.150 nan 0.000 0.451 687 A N -0.169 122.657 122.820 0.011 0.000 1.874 687 A HA -0.116 4.204 4.320 0.000 0.000 0.214 687 A C 1.985 179.574 177.584 0.009 0.000 1.189 687 A CA 1.770 53.813 52.037 0.009 0.000 0.615 687 A CB -0.613 18.390 19.000 0.005 0.000 0.830 687 A HN 0.561 nan 8.150 nan 0.000 0.443 688 N N 0.113 118.815 118.700 0.003 0.000 2.120 688 N HA -0.098 4.642 4.740 0.000 0.000 0.188 688 N C 1.572 177.077 175.510 -0.008 0.000 1.024 688 N CA 1.559 54.604 53.050 -0.009 0.000 0.852 688 N CB -0.399 38.080 38.487 -0.015 0.000 1.003 688 N HN 0.461 nan 8.380 nan 0.000 0.424 689 L N 0.269 121.507 121.223 0.024 0.000 1.994 689 L HA -0.132 4.208 4.340 0.000 0.000 0.208 689 L C 2.647 179.597 176.870 0.132 0.000 1.071 689 L CA 1.217 56.110 54.840 0.088 0.000 0.745 689 L CB -0.480 41.660 42.059 0.136 0.000 0.892 689 L HN 0.240 nan 8.230 nan 0.000 0.431 690 R N -0.050 120.504 120.500 0.091 0.000 2.133 690 R HA -0.249 4.091 4.340 0.000 0.000 0.245 690 R C 2.266 178.610 176.300 0.073 0.000 1.137 690 R CA 1.956 58.106 56.100 0.083 0.000 0.947 690 R CB -0.177 30.148 30.300 0.042 0.000 0.865 690 R HN 0.281 nan 8.270 nan 0.000 0.437 691 E N -0.310 119.909 120.200 0.030 0.000 2.072 691 E HA -0.117 4.233 4.350 0.000 0.000 0.191 691 E C 1.971 178.560 176.600 -0.019 0.000 0.985 691 E CA 1.741 58.146 56.400 0.009 0.000 0.801 691 E CB -0.318 29.377 29.700 -0.008 0.000 0.750 691 E HN 0.415 nan 8.360 nan 0.000 0.452 692 T N 0.743 115.251 114.554 -0.076 0.000 2.622 692 T HA -0.152 4.198 4.350 0.000 0.000 0.266 692 T C 1.659 176.210 174.700 -0.249 0.000 1.047 692 T CA 1.378 63.352 62.100 -0.211 0.000 1.159 692 T CB -0.487 68.166 68.868 -0.357 0.000 0.863 692 T HN 0.099 nan 8.240 nan 0.000 0.422 693 F N 1.169 121.084 119.950 -0.059 0.000 2.451 693 F HA 0.105 4.632 4.527 0.000 0.000 0.299 693 F C 2.452 178.287 175.800 0.058 0.000 1.101 693 F CA 0.428 58.391 58.000 -0.061 0.000 1.436 693 F CB -0.341 38.550 39.000 -0.183 0.000 1.074 693 F HN 0.008 nan 8.300 nan 0.000 0.553 694 R N 0.363 120.961 120.500 0.163 0.000 2.119 694 R HA -0.080 4.260 4.340 0.000 0.000 0.222 694 R C 1.815 178.174 176.300 0.098 0.000 1.088 694 R CA 1.007 57.186 56.100 0.131 0.000 0.984 694 R CB -0.184 30.163 30.300 0.079 0.000 0.884 694 R HN 0.162 nan 8.270 nan 0.000 0.447 695 N N 0.663 119.396 118.700 0.055 0.000 2.459 695 N HA -0.077 4.663 4.740 0.000 0.000 0.181 695 N C 0.977 176.521 175.510 0.058 0.000 1.046 695 N CA 0.748 53.817 53.050 0.032 0.000 0.904 695 N CB 0.198 38.679 38.487 -0.009 0.000 0.964 695 N HN 0.295 nan 8.380 nan 0.000 0.444 696 L N 0.505 121.798 121.223 0.118 0.000 2.685 696 L HA 0.158 4.498 4.340 0.000 0.000 0.233 696 L C 0.087 177.094 176.870 0.229 0.000 1.173 696 L CA -0.080 54.876 54.840 0.194 0.000 0.961 696 L CB 0.073 42.303 42.059 0.285 0.000 1.217 696 L HN -0.154 nan 8.230 nan 0.000 0.478 697 K N -1.265 119.222 120.400 0.146 0.000 3.160 697 K HA -0.226 4.094 4.320 0.000 0.000 0.280 697 K C -0.659 175.949 176.600 0.013 0.000 1.154 697 K CA 0.850 57.173 56.287 0.061 0.000 0.822 697 K CB -2.443 30.055 32.500 -0.003 0.000 1.239 697 K HN 0.198 nan 8.250 nan 0.000 0.489 698 Y N 0.910 121.253 120.300 0.072 0.000 2.301 698 Y HA 0.222 4.772 4.550 0.000 0.000 0.325 698 Y C 1.034 176.952 175.900 0.031 0.000 1.203 698 Y CA -0.735 57.396 58.100 0.051 0.000 1.255 698 Y CB 0.989 39.486 38.460 0.062 0.000 1.232 698 Y HN 0.050 nan 8.280 nan 0.000 0.501 699 E N 2.979 123.254 120.200 0.126 0.000 2.070 699 E HA 0.323 4.673 4.350 0.000 0.000 0.282 699 E C -1.277 175.374 176.600 0.084 0.000 1.104 699 E CA -0.321 56.128 56.400 0.082 0.000 0.876 699 E CB 0.393 30.123 29.700 0.050 0.000 1.055 699 E HN 0.422 nan 8.360 nan 0.000 0.401 700 V N 5.056 125.013 119.914 0.071 0.000 2.743 700 V HA 0.466 4.586 4.120 0.000 0.000 0.301 700 V C 0.260 176.361 176.094 0.012 0.000 1.057 700 V CA -0.488 61.831 62.300 0.031 0.000 1.006 700 V CB 1.431 33.283 31.823 0.047 0.000 1.024 700 V HN 0.682 nan 8.190 nan 0.000 0.473 701 R N 2.365 122.857 120.500 -0.014 0.000 2.510 701 R HA 0.418 4.758 4.340 0.000 0.000 0.287 701 R C -1.379 174.908 176.300 -0.021 0.000 1.084 701 R CA -0.691 55.405 56.100 -0.007 0.000 0.934 701 R CB 1.643 31.944 30.300 0.003 0.000 1.201 701 R HN 0.742 nan 8.270 nan 0.000 0.431 702 N N 1.662 120.356 118.700 -0.011 0.000 2.456 702 N HA 0.385 5.125 4.740 0.000 0.000 0.296 702 N C -1.006 174.498 175.510 -0.009 0.000 1.102 702 N CA -0.576 52.466 53.050 -0.014 0.000 0.924 702 N CB 1.063 39.546 38.487 -0.007 0.000 1.186 702 N HN 0.112 nan 8.380 nan 0.000 0.492 703 K N 1.415 121.809 120.400 -0.011 0.000 2.482 703 K HA 0.449 4.769 4.320 0.000 0.000 0.251 703 K C -1.280 175.313 176.600 -0.011 0.000 0.936 703 K CA -0.700 55.583 56.287 -0.008 0.000 0.791 703 K CB 1.688 34.186 32.500 -0.003 0.000 1.213 703 K HN 0.605 nan 8.250 nan 0.000 0.428 704 N N 1.437 120.128 118.700 -0.015 0.000 2.321 704 N HA 0.236 4.976 4.740 0.000 0.000 0.299 704 N C -1.385 174.101 175.510 -0.040 0.000 1.048 704 N CA -0.588 52.448 53.050 -0.023 0.000 0.836 704 N CB 1.099 39.575 38.487 -0.019 0.000 1.269 704 N HN 0.415 nan 8.380 nan 0.000 0.486 705 D N 1.023 121.381 120.400 -0.069 0.000 2.802 705 D HA -0.185 4.455 4.640 0.000 0.000 0.229 705 D C -0.718 175.530 176.300 -0.085 0.000 1.203 705 D CA 0.868 54.797 54.000 -0.119 0.000 0.712 705 D CB -0.636 40.097 40.800 -0.112 0.000 0.973 705 D HN 0.409 nan 8.370 nan 0.000 0.407 706 L N 0.393 121.580 121.223 -0.060 0.000 2.357 706 L HA 0.307 4.647 4.340 0.000 0.000 0.273 706 L C 1.657 178.511 176.870 -0.026 0.000 1.080 706 L CA -0.633 54.189 54.840 -0.030 0.000 0.803 706 L CB 1.226 43.282 42.059 -0.005 0.000 1.174 706 L HN 0.090 nan 8.230 nan 0.000 0.443 707 T N -1.400 113.145 114.554 -0.013 0.000 2.828 707 T HA 0.197 4.547 4.350 0.000 0.000 0.290 707 T C 1.170 175.879 174.700 0.016 0.000 1.019 707 T CA -0.686 61.413 62.100 -0.001 0.000 1.031 707 T CB 0.915 69.779 68.868 -0.007 0.000 1.001 707 T HN 0.717 nan 8.240 nan 0.000 0.531 708 R N 0.904 121.418 120.500 0.023 0.000 2.117 708 R HA -0.147 4.193 4.340 0.000 0.000 0.243 708 R C 1.770 178.085 176.300 0.025 0.000 1.143 708 R CA 1.724 57.839 56.100 0.026 0.000 0.968 708 R CB -0.743 29.558 30.300 0.002 0.000 0.863 708 R HN 0.660 nan 8.270 nan 0.000 0.444 709 E N 1.151 121.359 120.200 0.012 0.000 2.072 709 E HA -0.138 4.212 4.350 0.000 0.000 0.191 709 E C 1.885 178.490 176.600 0.007 0.000 0.985 709 E CA 1.593 57.999 56.400 0.011 0.000 0.801 709 E CB -0.073 29.627 29.700 0.000 0.000 0.750 709 E HN 0.537 nan 8.360 nan 0.000 0.452 710 E N 0.227 120.429 120.200 0.004 0.000 2.110 710 E HA -0.146 4.204 4.350 0.000 0.000 0.193 710 E C 2.089 178.693 176.600 0.007 0.000 0.988 710 E CA 0.829 57.228 56.400 -0.000 0.000 0.804 710 E CB -0.147 29.551 29.700 -0.002 0.000 0.745 710 E HN 0.282 nan 8.360 nan 0.000 0.458 711 I N 0.711 121.297 120.570 0.027 0.000 2.179 711 I HA -0.263 3.907 4.170 0.000 0.000 0.242 711 I C 2.383 178.530 176.117 0.050 0.000 1.088 711 I CA 0.859 62.190 61.300 0.051 0.000 1.357 711 I CB -0.329 37.718 38.000 0.079 0.000 1.051 711 I HN 0.002 nan 8.210 nan 0.000 0.409 712 V N 0.851 120.796 119.914 0.051 0.000 2.261 712 V HA -0.323 3.797 4.120 0.000 0.000 0.246 712 V C 2.533 178.551 176.094 -0.126 0.000 1.047 712 V CA 2.274 64.600 62.300 0.045 0.000 1.015 712 V CB -0.733 31.155 31.823 0.108 0.000 0.642 712 V HN 0.506 nan 8.190 nan 0.000 0.446 713 E N -0.100 120.051 120.200 -0.082 0.000 2.070 713 E HA -0.299 4.051 4.350 0.000 0.000 0.197 713 E C 2.206 178.721 176.600 -0.142 0.000 1.004 713 E CA 1.897 58.227 56.400 -0.117 0.000 0.805 713 E CB -0.193 29.472 29.700 -0.058 0.000 0.744 713 E HN 0.434 nan 8.360 nan 0.000 0.451 714 L N 0.620 121.796 121.223 -0.078 0.000 2.012 714 L HA -0.217 4.123 4.340 0.000 0.000 0.210 714 L C 2.309 179.143 176.870 -0.059 0.000 1.073 714 L CA 1.795 56.609 54.840 -0.043 0.000 0.748 714 L CB -0.421 41.644 42.059 0.010 0.000 0.891 714 L HN 0.234 nan 8.230 nan 0.000 0.431 715 M N -0.741 118.806 119.600 -0.088 0.000 2.086 715 M HA -0.197 4.283 4.480 0.000 0.000 0.261 715 M C 2.455 178.469 176.300 -0.477 0.000 1.067 715 M CA 1.645 56.899 55.300 -0.077 0.000 1.116 715 M CB -1.355 31.279 32.600 0.057 0.000 1.348 715 M HN 0.351 nan 8.290 nan 0.000 0.407 716 R N 0.434 120.398 120.500 -0.894 0.000 2.117 716 R HA -0.203 4.137 4.340 0.000 0.000 0.243 716 R C 1.371 177.434 176.300 -0.395 0.000 1.143 716 R CA 1.998 57.542 56.100 -0.927 0.000 0.968 716 R CB -0.105 29.749 30.300 -0.743 0.000 0.863 716 R HN 0.290 nan 8.270 nan 0.000 0.444 717 D N -0.584 119.665 120.400 -0.252 0.000 2.137 717 D HA -0.078 4.562 4.640 0.000 0.000 0.202 717 D C 1.858 178.113 176.300 -0.074 0.000 0.970 717 D CA 0.950 54.872 54.000 -0.130 0.000 0.837 717 D CB 0.081 40.831 40.800 -0.084 0.000 0.981 717 D HN 0.041 nan 8.370 nan 0.000 0.475 718 V N 0.930 120.830 119.914 -0.024 0.000 2.626 718 V HA -0.159 3.962 4.120 0.000 0.000 0.252 718 V C 2.265 178.433 176.094 0.123 0.000 1.067 718 V CA 1.761 64.123 62.300 0.102 0.000 1.081 718 V CB -0.589 31.386 31.823 0.253 0.000 0.686 718 V HN 0.258 nan 8.190 nan 0.000 0.468 719 S N -0.794 114.842 115.700 -0.106 0.000 2.522 719 S HA -0.017 4.453 4.470 0.000 0.000 0.227 719 S C 1.713 176.259 174.600 -0.090 0.000 0.986 719 S CA 0.519 58.572 58.200 -0.245 0.000 0.929 719 S CB -0.228 62.524 63.200 -0.746 0.000 0.769 719 S HN 0.591 nan 8.310 nan 0.000 0.529 720 K N 0.773 121.125 120.400 -0.080 0.000 2.379 720 K HA 0.216 4.536 4.320 0.000 0.000 0.194 720 K C 0.345 176.904 176.600 -0.067 0.000 1.031 720 K CA 0.116 56.364 56.287 -0.065 0.000 1.037 720 K CB 0.229 32.684 32.500 -0.076 0.000 0.824 720 K HN 0.557 nan 8.250 nan 0.000 0.516 721 E N 1.218 121.362 120.200 -0.092 0.000 2.392 721 E HA -0.026 4.324 4.350 0.000 0.000 0.256 721 E C -0.504 175.896 176.600 -0.333 0.000 1.145 721 E CA -0.091 56.176 56.400 -0.220 0.000 0.929 721 E CB 0.715 30.230 29.700 -0.308 0.000 0.998 721 E HN 0.040 nan 8.360 nan 0.000 0.442 725 S N 1.043 116.740 115.700 -0.005 0.000 2.407 725 S HA -0.150 4.320 4.470 0.000 0.000 0.235 725 S C 1.799 176.366 174.600 -0.054 0.000 1.036 725 S CA 1.368 59.553 58.200 -0.024 0.000 1.013 725 S CB 0.013 63.224 63.200 0.019 0.000 0.820 725 S HN 0.405 nan 8.310 nan 0.000 0.476 726 K N 0.220 120.603 120.400 -0.027 0.000 2.374 726 K HA 0.179 4.499 4.320 0.000 0.000 0.196 726 K C 0.100 176.681 176.600 -0.032 0.000 1.023 726 K CA 0.054 56.362 56.287 0.036 0.000 1.103 726 K CB 0.376 32.905 32.500 0.049 0.000 0.848 726 K HN 0.177 nan 8.250 nan 0.000 0.528 727 R N 0.127 120.534 120.500 -0.156 0.000 2.346 727 R HA 0.206 4.546 4.340 0.000 0.000 0.311 727 R C 0.658 176.753 176.300 -0.342 0.000 0.983 727 R CA -0.247 55.769 56.100 -0.140 0.000 0.880 727 R CB 1.520 31.828 30.300 0.013 0.000 1.100 727 R HN -0.066 nan 8.270 nan 0.000 0.453 728 S N 0.458 116.055 115.700 -0.172 0.000 2.406 728 S HA -0.078 4.392 4.470 0.000 0.000 0.228 728 S C 0.707 175.265 174.600 -0.069 0.000 1.020 728 S CA 1.063 59.222 58.200 -0.068 0.000 0.965 728 S CB 0.047 63.324 63.200 0.127 0.000 0.798 728 S HN 0.798 nan 8.310 nan 0.000 0.488 729 S N -0.434 115.239 115.700 -0.045 0.000 2.672 729 S HA 0.701 5.171 4.470 0.000 0.000 0.271 729 S C -1.637 173.029 174.600 0.110 0.000 1.171 729 S CA -0.980 57.229 58.200 0.015 0.000 0.817 729 S CB 1.303 64.536 63.200 0.056 0.000 1.150 729 S HN 0.157 nan 8.310 nan 0.000 0.478 730 F N 1.102 120.983 119.950 -0.116 0.000 2.539 730 F HA 0.754 5.281 4.527 0.000 0.000 0.318 730 F C -1.615 173.989 175.800 -0.327 0.000 1.135 730 F CA -0.577 57.297 58.000 -0.210 0.000 0.915 730 F CB 1.747 40.538 39.000 -0.349 0.000 1.176 730 F HN 0.588 nan 8.300 nan 0.000 0.440 731 V N 5.468 124.735 119.914 -1.078 0.000 2.540 731 V HA 0.474 4.594 4.120 0.000 0.000 0.302 731 V C -0.978 174.222 176.094 -1.489 0.000 1.035 731 V CA -0.862 60.739 62.300 -1.165 0.000 0.873 731 V CB 1.573 32.751 31.823 -1.076 0.000 0.992 731 V HN 0.977 nan 8.190 nan 0.000 0.428 732 C N 6.103 124.600 119.300 -1.338 0.000 2.442 732 C HA 0.743 5.203 4.460 0.000 0.000 0.335 732 C C -0.547 174.099 174.990 -0.574 0.000 1.134 732 C CA -0.257 58.157 59.018 -1.005 0.000 1.344 732 C CB 0.227 27.297 27.740 -1.116 0.000 1.956 732 C HN 0.706 nan 8.230 nan 0.000 0.438 733 V N 7.499 127.172 119.914 -0.402 0.000 2.407 733 V HA 0.460 4.580 4.120 0.000 0.000 0.278 733 V C 0.019 176.056 176.094 -0.095 0.000 1.037 733 V CA -0.232 61.941 62.300 -0.213 0.000 0.900 733 V CB 1.377 33.092 31.823 -0.181 0.000 0.983 733 V HN 0.774 nan 8.190 nan 0.000 0.459 734 L N 6.391 127.604 121.223 -0.017 0.000 2.313 734 L HA 0.629 4.969 4.340 0.000 0.000 0.283 734 L C -0.785 176.113 176.870 0.047 0.000 1.013 734 L CA -0.416 54.448 54.840 0.040 0.000 0.816 734 L CB 1.570 43.686 42.059 0.095 0.000 1.236 734 L HN 0.437 nan 8.230 nan 0.000 0.419 735 L N 3.263 124.520 121.223 0.056 0.000 2.372 735 L HA 0.713 5.053 4.340 0.000 0.000 0.273 735 L C -0.195 176.740 176.870 0.108 0.000 0.989 735 L CA -0.031 54.843 54.840 0.057 0.000 0.841 735 L CB 1.727 43.806 42.059 0.034 0.000 1.225 735 L HN 0.728 nan 8.230 nan 0.000 0.414 736 S N 0.494 116.267 115.700 0.121 0.000 2.655 736 S HA 0.398 4.868 4.470 0.000 0.000 0.273 736 S C -1.415 173.236 174.600 0.084 0.000 1.177 736 S CA -0.675 57.673 58.200 0.247 0.000 0.918 736 S CB 1.081 64.508 63.200 0.378 0.000 1.217 736 S HN 0.617 nan 8.310 nan 0.000 0.492 737 H N -0.112 119.016 119.070 0.098 0.000 2.505 737 H HA 0.697 5.253 4.556 0.000 0.000 0.358 737 H C 0.560 175.937 175.328 0.082 0.000 1.304 737 H CA 0.825 56.770 56.048 -0.172 0.000 1.393 737 H CB 1.154 30.470 29.762 -0.743 0.000 1.591 737 H HN 1.029 nan 8.280 nan 0.000 0.595 738 G N 0.109 109.022 108.800 0.188 0.000 2.328 738 G HA2 0.301 4.261 3.960 0.000 0.000 0.295 738 G HA3 0.301 4.261 3.960 0.000 0.000 0.295 738 G C -1.443 173.592 174.900 0.224 0.000 1.413 738 G CA -0.679 44.635 45.100 0.357 0.000 0.817 738 G HN 0.513 nan 8.290 nan 0.000 0.546 739 E N -0.926 119.415 120.200 0.234 0.000 2.440 739 E HA 0.460 4.810 4.350 0.000 0.000 0.263 739 E C -1.028 175.632 176.600 0.100 0.000 0.938 739 E CA -1.037 55.450 56.400 0.145 0.000 0.831 739 E CB 1.834 31.631 29.700 0.162 0.000 1.456 739 E HN 0.402 nan 8.360 nan 0.000 0.427 740 E N 0.291 120.531 120.200 0.068 0.000 2.498 740 E HA 0.112 4.462 4.350 0.000 0.000 0.252 740 E C 0.547 177.172 176.600 0.042 0.000 1.025 740 E CA 1.453 57.881 56.400 0.047 0.000 0.938 740 E CB -0.178 29.542 29.700 0.033 0.000 0.947 740 E HN 0.711 nan 8.360 nan 0.000 0.478 741 G N 4.113 112.935 108.800 0.037 0.000 2.166 741 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 741 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 741 G C 0.231 175.149 174.900 0.030 0.000 0.986 741 G CA 0.468 45.583 45.100 0.024 0.000 0.683 741 G HN 0.499 nan 8.290 nan 0.000 0.527 742 I N 0.676 121.281 120.570 0.059 0.000 2.619 742 I HA 0.605 4.775 4.170 0.000 0.000 0.292 742 I C 0.284 176.478 176.117 0.129 0.000 1.100 742 I CA -1.390 59.945 61.300 0.059 0.000 1.043 742 I CB 1.980 40.005 38.000 0.041 0.000 1.239 742 I HN 0.250 nan 8.210 nan 0.000 0.420 743 I N 1.081 121.717 120.570 0.111 0.000 2.693 743 I HA 0.604 4.774 4.170 0.000 0.000 0.303 743 I C -1.508 174.732 176.117 0.206 0.000 1.025 743 I CA -0.594 60.837 61.300 0.218 0.000 1.086 743 I CB 2.104 40.214 38.000 0.183 0.000 1.268 743 I HN 0.218 nan 8.210 nan 0.000 0.440 744 F N 2.609 122.676 119.950 0.196 0.000 2.410 744 F HA 0.676 5.203 4.527 0.000 0.000 0.349 744 F C 1.003 176.997 175.800 0.323 0.000 1.117 744 F CA -0.200 57.962 58.000 0.270 0.000 1.104 744 F CB 1.809 41.005 39.000 0.326 0.000 1.122 744 F HN 0.657 nan 8.300 nan 0.000 0.483 745 G N 0.782 109.753 108.800 0.286 0.000 2.476 745 G HA2 0.348 4.308 3.960 0.000 0.000 0.286 745 G HA3 0.348 4.308 3.960 0.000 0.000 0.286 745 G C 0.889 175.925 174.900 0.226 0.000 1.177 745 G CA -0.063 45.145 45.100 0.180 0.000 0.870 745 G HN 0.757 nan 8.290 nan 0.000 0.528 746 T N -0.716 113.824 114.554 -0.024 0.000 2.751 746 T HA -0.218 4.132 4.350 0.000 0.000 0.268 746 T C 1.120 175.912 174.700 0.152 0.000 1.045 746 T CA 1.509 63.507 62.100 -0.171 0.000 1.142 746 T CB -0.545 68.198 68.868 -0.208 0.000 0.851 746 T HN 0.681 nan 8.240 nan 0.000 0.474 755 P HA 0.538 nan 4.420 nan 0.000 0.284 755 P C -0.597 176.514 177.300 -0.315 0.000 1.253 755 P CA -0.401 62.211 63.100 -0.814 0.000 0.800 755 P CB 1.829 32.937 31.700 -0.986 0.000 0.961 756 V N 0.815 120.607 119.914 -0.204 0.000 2.686 756 V HA 0.333 4.453 4.120 0.000 0.000 0.306 756 V C -0.144 175.927 176.094 -0.038 0.000 1.065 756 V CA -1.067 61.190 62.300 -0.073 0.000 0.894 756 V CB 1.886 33.708 31.823 -0.002 0.000 1.004 756 V HN 0.609 nan 8.190 nan 0.000 0.424 757 D N 3.668 124.053 120.400 -0.025 0.000 2.304 757 D HA 0.233 4.873 4.640 0.000 0.000 0.250 757 D C 1.092 177.398 176.300 0.010 0.000 1.107 757 D CA -0.496 53.498 54.000 -0.010 0.000 0.885 757 D CB 2.327 43.116 40.800 -0.019 0.000 1.192 757 D HN 0.445 nan 8.370 nan 0.000 0.436 758 L N 1.010 122.241 121.223 0.014 0.000 2.051 758 L HA -0.296 4.044 4.340 0.000 0.000 0.214 758 L C 2.495 179.353 176.870 -0.021 0.000 1.076 758 L CA 1.633 56.480 54.840 0.011 0.000 0.758 758 L CB -0.486 41.566 42.059 -0.011 0.000 0.890 758 L HN 0.451 nan 8.230 nan 0.000 0.433 759 K N 0.878 121.254 120.400 -0.040 0.000 2.077 759 K HA -0.294 4.026 4.320 0.000 0.000 0.213 759 K C 2.043 178.596 176.600 -0.077 0.000 1.051 759 K CA 2.006 58.254 56.287 -0.066 0.000 0.929 759 K CB -0.273 32.192 32.500 -0.059 0.000 0.715 759 K HN 0.130 nan 8.250 nan 0.000 0.451 760 K N 0.435 120.803 120.400 -0.053 0.000 2.063 760 K HA -0.114 4.206 4.320 0.000 0.000 0.208 760 K C 1.922 178.507 176.600 -0.024 0.000 1.048 760 K CA 1.844 58.084 56.287 -0.077 0.000 0.928 760 K CB -0.257 32.239 32.500 -0.007 0.000 0.713 760 K HN 0.500 nan 8.250 nan 0.000 0.442 761 I N -2.753 117.916 120.570 0.165 0.000 3.578 761 I HA 0.038 4.208 4.170 0.000 0.000 0.295 761 I C 1.209 177.611 176.117 0.474 0.000 1.280 761 I CA 0.550 62.115 61.300 0.441 0.000 1.347 761 I CB 0.153 38.385 38.000 0.386 0.000 1.051 761 I HN -0.061 nan 8.210 nan 0.000 0.460 762 T N 1.232 115.883 114.554 0.163 0.000 3.010 762 T HA 0.040 4.390 4.350 0.000 0.000 0.252 762 T C 1.590 176.363 174.700 0.122 0.000 1.047 762 T CA 1.081 63.214 62.100 0.054 0.000 1.140 762 T CB -0.308 68.405 68.868 -0.259 0.000 0.885 762 T HN 0.468 nan 8.240 nan 0.000 0.464 763 N N 0.520 119.174 118.700 -0.078 0.000 2.272 763 N HA -0.087 4.653 4.740 0.000 0.000 0.185 763 N C 1.090 176.456 175.510 -0.239 0.000 1.014 763 N CA 0.900 53.832 53.050 -0.195 0.000 0.870 763 N CB -0.223 38.065 38.487 -0.332 0.000 0.975 763 N HN 0.292 nan 8.380 nan 0.000 0.433 764 F N -0.365 119.521 119.950 -0.107 0.000 2.494 764 F HA -0.079 4.448 4.527 0.000 0.000 0.298 764 F C 0.833 176.255 175.800 -0.630 0.000 1.106 764 F CA 0.842 58.605 58.000 -0.394 0.000 1.452 764 F CB -0.204 38.449 39.000 -0.580 0.000 1.085 764 F HN 0.046 nan 8.300 nan 0.000 0.569 765 F N -0.118 119.890 119.950 0.097 0.000 2.653 765 F HA 0.210 4.737 4.527 0.000 0.000 0.304 765 F C 1.096 176.898 175.800 0.003 0.000 1.092 765 F CA -0.746 57.270 58.000 0.027 0.000 1.279 765 F CB -0.290 38.758 39.000 0.080 0.000 1.044 765 F HN -0.263 nan 8.300 nan 0.000 0.564 766 R N 0.103 120.657 120.500 0.089 0.000 2.679 766 R HA 0.341 4.681 4.340 0.000 0.000 0.269 766 R C 1.572 177.896 176.300 0.040 0.000 1.076 766 R CA 0.264 56.398 56.100 0.058 0.000 1.160 766 R CB -0.079 30.228 30.300 0.012 0.000 1.054 766 R HN 0.204 nan 8.270 nan 0.000 0.507 767 G N 1.374 110.200 108.800 0.043 0.000 2.545 767 G HA2 -0.389 3.571 3.960 0.000 0.000 0.222 767 G HA3 -0.389 3.571 3.960 0.000 0.000 0.222 767 G C 0.948 175.860 174.900 0.021 0.000 1.126 767 G CA 1.381 46.503 45.100 0.037 0.000 0.754 767 G HN 0.907 nan 8.290 nan 0.000 0.583 768 D N -0.068 120.337 120.400 0.008 0.000 2.249 768 D HA -0.017 4.623 4.640 0.000 0.000 0.205 768 D C 2.332 178.625 176.300 -0.011 0.000 0.962 768 D CA 0.451 54.450 54.000 -0.001 0.000 0.860 768 D CB -0.428 40.368 40.800 -0.008 0.000 0.955 768 D HN 0.375 nan 8.370 nan 0.000 0.505 769 R N -0.819 119.668 120.500 -0.021 0.000 2.156 769 R HA 0.185 4.525 4.340 0.000 0.000 0.207 769 R C 0.414 176.691 176.300 -0.039 0.000 1.040 769 R CA 0.335 56.413 56.100 -0.036 0.000 1.013 769 R CB 0.307 30.570 30.300 -0.063 0.000 0.931 769 R HN 0.131 nan 8.270 nan 0.000 0.465 770 C N 2.165 121.445 119.300 -0.033 0.000 2.621 770 C HA 0.357 4.817 4.460 0.000 0.000 0.272 770 C C 1.476 176.471 174.990 0.009 0.000 1.119 770 C CA -0.901 58.099 59.018 -0.031 0.000 1.593 770 C CB -0.241 27.453 27.740 -0.077 0.000 1.749 770 C HN 0.392 nan 8.230 nan 0.000 0.420 771 R N 1.297 121.806 120.500 0.015 0.000 2.127 771 R HA -0.083 4.257 4.340 0.000 0.000 0.238 771 R C 1.969 178.291 176.300 0.036 0.000 1.134 771 R CA 1.618 57.733 56.100 0.025 0.000 0.975 771 R CB -0.317 29.995 30.300 0.020 0.000 0.865 771 R HN 0.737 nan 8.270 nan 0.000 0.447 772 S N 0.942 116.675 115.700 0.055 0.000 2.507 772 S HA 0.000 4.470 4.470 0.000 0.000 0.235 772 S C 1.774 176.399 174.600 0.041 0.000 0.988 772 S CA 0.712 58.954 58.200 0.070 0.000 0.944 772 S CB 0.016 63.300 63.200 0.140 0.000 0.762 772 S HN 0.265 nan 8.310 nan 0.000 0.526 773 L N 0.792 122.021 121.223 0.011 0.000 2.766 773 L HA 0.165 4.505 4.340 0.000 0.000 0.242 773 L C 0.185 177.061 176.870 0.011 0.000 1.136 773 L CA -0.059 54.761 54.840 -0.034 0.000 0.933 773 L CB -0.043 41.951 42.059 -0.107 0.000 1.241 773 L HN 0.077 nan 8.230 nan 0.000 0.522 774 T N 0.824 115.398 114.554 0.033 0.000 2.908 774 T HA 0.207 4.557 4.350 0.000 0.000 0.301 774 T C 1.212 175.959 174.700 0.079 0.000 1.019 774 T CA 1.148 63.281 62.100 0.055 0.000 1.152 774 T CB 0.727 69.625 68.868 0.051 0.000 0.966 774 T HN 0.579 nan 8.240 nan 0.000 0.540 775 G N 2.708 111.572 108.800 0.107 0.000 2.148 775 G HA2 -0.245 3.715 3.960 0.000 0.000 0.254 775 G HA3 -0.245 3.715 3.960 0.000 0.000 0.254 775 G C -0.046 174.981 174.900 0.212 0.000 0.981 775 G CA 0.216 45.414 45.100 0.164 0.000 0.670 775 G HN 0.681 nan 8.290 nan 0.000 0.528 776 K N 0.741 121.207 120.400 0.110 0.000 2.371 776 K HA 0.506 4.826 4.320 0.000 0.000 0.251 776 K C -2.630 173.894 176.600 -0.128 0.000 0.934 776 K CA -2.193 54.098 56.287 0.007 0.000 0.798 776 K CB 2.808 35.289 32.500 -0.032 0.000 1.204 776 K HN -0.038 nan 8.250 nan 0.000 0.427 777 P HA 0.010 nan 4.420 nan 0.000 0.264 777 P C -1.268 175.954 177.300 -0.129 0.000 1.229 777 P CA 0.036 62.887 63.100 -0.415 0.000 0.780 777 P CB 0.281 31.561 31.700 -0.699 0.000 0.808 778 K N 4.399 124.793 120.400 -0.010 0.000 2.354 778 K HA 0.379 4.699 4.320 0.000 0.000 0.257 778 K C 0.046 176.719 176.600 0.121 0.000 1.062 778 K CA -0.529 55.823 56.287 0.107 0.000 0.971 778 K CB 0.782 33.421 32.500 0.231 0.000 1.305 778 K HN 0.431 nan 8.250 nan 0.000 0.449 779 L N 3.017 124.188 121.223 -0.087 0.000 2.326 779 L HA 0.484 4.824 4.340 0.000 0.000 0.278 779 L C -0.470 176.226 176.870 -0.290 0.000 1.092 779 L CA -0.633 54.148 54.840 -0.098 0.000 0.810 779 L CB 0.251 42.207 42.059 -0.172 0.000 1.153 779 L HN 0.369 nan 8.230 nan 0.000 0.439 780 F N 3.197 123.062 119.950 -0.141 0.000 2.577 780 F HA 0.494 5.021 4.527 0.000 0.000 0.344 780 F C 0.033 175.775 175.800 -0.097 0.000 1.145 780 F CA -0.393 57.525 58.000 -0.137 0.000 0.996 780 F CB 1.386 40.343 39.000 -0.073 0.000 1.248 780 F HN 0.230 nan 8.300 nan 0.000 0.447 781 I N 5.220 125.780 120.570 -0.016 0.000 2.331 781 I HA 0.422 4.592 4.170 0.000 0.000 0.292 781 I C -0.486 175.648 176.117 0.029 0.000 0.998 781 I CA -0.461 60.840 61.300 0.003 0.000 1.267 781 I CB 1.236 39.214 38.000 -0.036 0.000 1.386 781 I HN 0.404 nan 8.210 nan 0.000 0.476 782 I N 6.024 126.623 120.570 0.050 0.000 2.411 782 I HA 0.205 4.375 4.170 0.000 0.000 0.284 782 I C -0.451 175.690 176.117 0.039 0.000 1.012 782 I CA -0.659 60.674 61.300 0.056 0.000 1.119 782 I CB 1.652 39.697 38.000 0.074 0.000 1.261 782 I HN 0.483 nan 8.210 nan 0.000 0.448 783 Q N 6.367 126.186 119.800 0.032 0.000 2.430 783 Q HA 0.796 5.136 4.340 0.000 0.000 0.245 783 Q C -1.162 174.848 176.000 0.017 0.000 1.021 783 Q CA -0.289 55.524 55.803 0.017 0.000 0.867 783 Q CB 1.234 29.976 28.738 0.007 0.000 1.210 783 Q HN 0.782 nan 8.270 nan 0.000 0.487 784 A N 2.269 125.098 122.820 0.015 0.000 2.597 784 A HA 0.546 4.866 4.320 0.000 0.000 0.292 784 A C -0.991 176.601 177.584 0.014 0.000 1.057 784 A CA -0.777 51.269 52.037 0.014 0.000 0.674 784 A CB 0.559 19.601 19.000 0.070 0.000 1.278 784 A HN 0.662 nan 8.150 nan 0.000 0.416 785 C N 0.354 119.659 119.300 0.009 0.000 2.604 785 C HA 0.494 4.954 4.460 0.000 0.000 0.396 785 C C 1.534 176.549 174.990 0.043 0.000 1.282 785 C CA -0.169 58.859 59.018 0.016 0.000 2.292 785 C CB 0.090 27.836 27.740 0.011 0.000 2.633 785 C HN 0.814 nan 8.230 nan 0.000 0.620 786 R N 1.210 121.731 120.500 0.034 0.000 2.577 786 R HA 0.427 4.767 4.340 0.000 0.000 0.344 786 R C 0.531 176.853 176.300 0.036 0.000 1.037 786 R CA 0.291 56.416 56.100 0.041 0.000 1.102 786 R CB 0.445 30.764 30.300 0.032 0.000 1.313 786 R HN 1.019 nan 8.270 nan 0.000 0.561 787 G N -0.147 108.673 108.800 0.032 0.000 2.362 787 G HA2 -0.168 3.792 3.960 0.000 0.000 0.288 787 G HA3 -0.168 3.792 3.960 0.000 0.000 0.288 787 G C 0.245 175.152 174.900 0.013 0.000 1.305 787 G CA -0.155 44.959 45.100 0.025 0.000 0.910 787 G HN -0.011 nan 8.290 nan 0.000 0.518 788 T N -2.007 112.551 114.554 0.008 0.000 3.040 788 T HA 0.339 4.689 4.350 0.000 0.000 0.250 788 T C 0.660 175.360 174.700 0.000 0.000 1.058 788 T CA 0.797 62.897 62.100 0.001 0.000 0.988 788 T CB 0.179 69.045 68.868 -0.004 0.000 0.993 788 T HN 0.541 nan 8.240 nan 0.000 0.519 789 E N 1.238 121.440 120.200 0.003 0.000 2.502 789 E HA 0.226 4.576 4.350 0.000 0.000 0.261 789 E C -0.685 175.916 176.600 0.000 0.000 0.974 789 E CA 0.085 56.486 56.400 0.002 0.000 0.936 789 E CB 0.411 30.113 29.700 0.004 0.000 0.926 789 E HN 0.469 nan 8.360 nan 0.000 0.459 790 L N 3.023 124.246 121.223 -0.001 0.000 2.325 790 L HA 0.292 4.632 4.340 0.000 0.000 0.278 790 L C 0.122 176.991 176.870 -0.001 0.000 1.023 790 L CA -0.637 54.202 54.840 -0.002 0.000 0.811 790 L CB 1.341 43.398 42.059 -0.003 0.000 1.249 790 L HN 0.454 nan 8.230 nan 0.000 0.431 791 D N 1.377 121.776 120.400 -0.001 0.000 2.412 791 D HA 0.161 4.801 4.640 0.000 0.000 0.224 791 D C 0.559 176.858 176.300 -0.001 0.000 1.093 791 D CA -0.398 53.602 54.000 -0.001 0.000 0.850 791 D CB 1.589 42.389 40.800 -0.000 0.000 1.046 791 D HN 0.603 nan 8.370 nan 0.000 0.507 792 C N 3.129 122.428 119.300 -0.001 0.000 2.429 792 C HA 0.267 4.727 4.460 0.000 0.000 0.277 792 C C 1.506 176.495 174.990 -0.001 0.000 1.262 792 C CA 0.722 59.739 59.018 -0.001 0.000 1.733 792 C CB -1.307 26.432 27.740 -0.001 0.000 2.010 792 C HN 0.884 nan 8.230 nan 0.000 0.483 793 G N -0.371 108.428 108.800 -0.001 0.000 2.566 793 G HA2 0.196 4.156 3.960 0.000 0.000 0.599 793 G HA3 0.196 4.156 3.960 0.000 0.000 0.599 793 G C -1.336 173.563 174.900 -0.000 0.000 1.292 793 G CA -0.068 45.032 45.100 -0.001 0.000 0.922 793 G HN 0.641 nan 8.290 nan 0.000 0.514 794 I N -0.531 120.038 120.570 -0.000 0.000 2.947 794 I HA 0.759 4.929 4.170 0.000 0.000 0.301 794 I C -0.276 175.841 176.117 -0.000 0.000 1.453 794 I CA 0.671 61.970 61.300 -0.000 0.000 0.984 794 I CB 1.795 39.795 38.000 0.000 0.000 1.333 794 I HN 1.666 nan 8.210 nan 0.000 0.475 795 E N 0.000 120.200 120.200 -0.000 0.000 2.725 795 E HA 0.000 4.350 4.350 0.000 0.000 0.291 795 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 795 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 795 E HN 0.000 nan 8.360 nan 0.000 0.440