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 1iu1_1_A DATA FIRST_RESID 703 DATA SEQUENCE GIPSITAYSK NGLKIEFTFE RSNTNPSVTV ITIQASNSTE LDMTDFVFQA DATA SEQUENCE AVPKTFQLQL LSPSSSIVPA FNTGTITQVI KVLNPQKQQL RMRIKLTYNH DATA SEQUENCE KGSAMQDLAE VNNFPPQSWQ 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 703 G HA2 0.000 nan 3.960 nan 0.000 0.244 703 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 703 G C 0.000 174.920 174.900 0.033 0.000 0.946 703 G CA 0.000 45.117 45.100 0.028 0.000 0.502 704 I N 1.983 122.589 120.570 0.059 0.000 2.416 704 I HA 0.255 4.431 4.170 0.010 0.000 0.288 704 I C -1.849 174.350 176.117 0.136 0.000 1.051 704 I CA -1.461 59.874 61.300 0.058 0.000 1.375 704 I CB 1.317 39.357 38.000 0.068 0.000 1.407 704 I HN 0.116 nan 8.210 nan 0.000 0.516 705 P HA 0.127 nan 4.420 nan 0.000 0.271 705 P C -0.660 176.814 177.300 0.290 0.000 1.216 705 P CA -0.158 63.027 63.100 0.143 0.000 0.776 705 P CB 0.588 32.341 31.700 0.088 0.000 0.881 706 S N 1.739 117.597 115.700 0.263 0.000 2.617 706 S HA 0.595 5.070 4.470 0.010 0.000 0.269 706 S C 0.580 175.331 174.600 0.252 0.000 1.292 706 S CA -0.446 57.938 58.200 0.307 0.000 1.010 706 S CB 0.086 63.379 63.200 0.154 0.000 0.944 706 S HN 0.461 nan 8.310 nan 0.000 0.536 707 I N -1.988 118.729 120.570 0.245 0.000 3.074 707 I HA 0.583 4.758 4.170 0.010 0.000 0.310 707 I C -0.859 175.255 176.117 -0.004 0.000 1.153 707 I CA -0.864 60.505 61.300 0.116 0.000 0.993 707 I CB 2.159 40.236 38.000 0.130 0.000 1.237 707 I HN 0.285 nan 8.210 nan 0.000 0.443 708 T N 2.965 117.485 114.554 -0.056 0.000 2.738 708 T HA 0.476 4.832 4.350 0.010 0.000 0.298 708 T C 0.873 175.456 174.700 -0.195 0.000 0.962 708 T CA -0.047 61.992 62.100 -0.102 0.000 0.972 708 T CB 1.420 70.246 68.868 -0.069 0.000 0.928 708 T HN 0.755 nan 8.240 nan 0.000 0.474 709 A N 3.815 126.422 122.820 -0.355 0.000 2.072 709 A HA 0.237 4.563 4.320 0.010 0.000 0.216 709 A C 0.305 177.794 177.584 -0.159 0.000 1.156 709 A CA 0.713 52.446 52.037 -0.507 0.000 0.701 709 A CB -0.017 18.228 19.000 -1.260 0.000 0.816 709 A HN 0.781 nan 8.150 nan 0.000 0.458 710 Y N -1.609 118.568 120.300 -0.205 0.000 2.474 710 Y HA 0.486 5.041 4.550 0.008 0.000 0.326 710 Y C -1.033 174.828 175.900 -0.064 0.000 1.160 710 Y CA -0.470 57.573 58.100 -0.095 0.000 1.056 710 Y CB 1.395 39.839 38.460 -0.028 0.000 1.330 710 Y HN -0.094 nan 8.280 nan 0.000 0.447 711 S N 6.611 122.056 115.700 -0.426 0.000 2.609 711 S HA 0.536 5.011 4.470 0.010 0.000 0.250 711 S C -1.838 172.518 174.600 -0.407 0.000 1.112 711 S CA -0.606 57.432 58.200 -0.269 0.000 1.102 711 S CB 0.354 63.464 63.200 -0.150 0.000 1.124 711 S HN 0.679 nan 8.310 nan 0.000 0.460 712 K N 3.041 123.242 120.400 -0.331 0.000 2.572 712 K HA 0.313 4.639 4.320 0.010 0.000 0.263 712 K C -0.700 175.912 176.600 0.020 0.000 0.932 712 K CA -0.517 55.638 56.287 -0.220 0.000 0.838 712 K CB 0.840 33.092 32.500 -0.414 0.000 1.366 712 K HN 0.564 nan 8.250 nan 0.000 0.425 713 N N 1.658 120.381 118.700 0.039 0.000 2.725 713 N HA -0.220 4.526 4.740 0.010 0.000 0.249 713 N C 0.528 176.089 175.510 0.086 0.000 1.103 713 N CA 1.749 54.863 53.050 0.107 0.000 0.707 713 N CB -1.302 37.307 38.487 0.203 0.000 1.043 713 N HN 1.090 nan 8.380 nan 0.000 0.553 714 G N -1.515 107.299 108.800 0.023 0.000 2.179 714 G HA2 -0.324 3.641 3.960 0.010 0.000 0.260 714 G HA3 -0.324 3.641 3.960 0.010 0.000 0.260 714 G C -0.075 174.781 174.900 -0.072 0.000 0.977 714 G CA 0.527 45.613 45.100 -0.024 0.000 0.641 714 G HN 0.579 nan 8.290 nan 0.000 0.533 715 L N 0.930 122.134 121.223 -0.031 0.000 2.264 715 L HA 0.818 5.164 4.340 0.010 0.000 0.289 715 L C 0.046 176.951 176.870 0.058 0.000 1.044 715 L CA -0.861 53.947 54.840 -0.053 0.000 0.807 715 L CB 1.206 43.239 42.059 -0.044 0.000 1.192 715 L HN 0.181 nan 8.230 nan 0.000 0.425 716 K N 5.833 126.228 120.400 -0.007 0.000 2.292 716 K HA 0.612 4.937 4.320 0.010 0.000 0.257 716 K C -1.488 175.128 176.600 0.027 0.000 0.940 716 K CA -0.534 55.767 56.287 0.025 0.000 0.811 716 K CB 1.112 33.595 32.500 -0.028 0.000 1.120 716 K HN 0.728 nan 8.250 nan 0.000 0.428 717 I N 4.244 124.867 120.570 0.089 0.000 2.411 717 I HA 0.215 4.391 4.170 0.010 0.000 0.284 717 I C -0.522 175.598 176.117 0.005 0.000 1.012 717 I CA -0.639 60.701 61.300 0.067 0.000 1.119 717 I CB 1.778 39.874 38.000 0.160 0.000 1.261 717 I HN 0.566 nan 8.210 nan 0.000 0.448 718 E N 6.153 126.364 120.200 0.019 0.000 2.231 718 E HA 0.521 4.877 4.350 0.010 0.000 0.277 718 E C -1.181 175.522 176.600 0.172 0.000 0.999 718 E CA -0.551 55.860 56.400 0.018 0.000 0.827 718 E CB 2.201 31.903 29.700 0.004 0.000 1.101 718 E HN 0.396 nan 8.360 nan 0.000 0.393 719 F N 1.446 121.303 119.950 -0.154 0.000 2.458 719 F HA 0.305 4.838 4.527 0.009 0.000 0.336 719 F C 0.573 176.093 175.800 -0.468 0.000 1.114 719 F CA -0.873 56.911 58.000 -0.359 0.000 0.987 719 F CB 2.060 40.791 39.000 -0.450 0.000 1.130 719 F HN 0.416 nan 8.300 nan 0.000 0.458 720 T N -0.011 114.339 114.554 -0.340 0.000 2.912 720 T HA 0.702 5.058 4.350 0.010 0.000 0.288 720 T C -1.001 173.437 174.700 -0.437 0.000 1.030 720 T CA -0.638 61.309 62.100 -0.255 0.000 1.020 720 T CB 1.879 70.705 68.868 -0.070 0.000 1.056 720 T HN 0.273 nan 8.240 nan 0.000 0.480 721 F N -0.084 119.919 119.950 0.088 0.000 2.563 721 F HA 0.636 5.169 4.527 0.010 0.000 0.316 721 F C 0.351 176.179 175.800 0.047 0.000 1.076 721 F CA -0.895 57.151 58.000 0.076 0.000 0.921 721 F CB 2.400 41.471 39.000 0.120 0.000 1.209 721 F HN 0.606 nan 8.300 nan 0.000 0.462 722 E N 1.340 121.669 120.200 0.214 0.000 2.263 722 E HA 0.395 4.751 4.350 0.010 0.000 0.268 722 E C -1.216 175.449 176.600 0.108 0.000 0.884 722 E CA -1.212 55.263 56.400 0.126 0.000 0.766 722 E CB 2.868 32.609 29.700 0.069 0.000 1.196 722 E HN 0.371 nan 8.360 nan 0.000 0.416 723 R N 1.432 121.981 120.500 0.080 0.000 2.459 723 R HA 0.237 4.583 4.340 0.010 0.000 0.281 723 R C -0.335 175.988 176.300 0.038 0.000 1.050 723 R CA -0.128 56.006 56.100 0.056 0.000 1.055 723 R CB 1.255 31.575 30.300 0.032 0.000 1.045 723 R HN 0.406 nan 8.270 nan 0.000 0.495 724 S N 2.214 117.932 115.700 0.031 0.000 2.564 724 S HA 0.113 4.589 4.470 0.010 0.000 0.278 724 S C 0.477 175.085 174.600 0.013 0.000 1.333 724 S CA -0.555 57.657 58.200 0.021 0.000 1.048 724 S CB 0.355 63.565 63.200 0.017 0.000 0.900 724 S HN 0.707 nan 8.310 nan 0.000 0.505 725 N N 2.492 121.198 118.700 0.010 0.000 2.416 725 N HA -0.052 4.694 4.740 0.010 0.000 0.177 725 N C 1.481 176.992 175.510 0.003 0.000 1.036 725 N CA 1.389 54.443 53.050 0.006 0.000 0.901 725 N CB -0.166 38.324 38.487 0.005 0.000 0.976 725 N HN 0.827 nan 8.380 nan 0.000 0.444 726 T N -3.035 111.521 114.554 0.004 0.000 3.014 726 T HA 0.132 4.488 4.350 0.010 0.000 0.250 726 T C 0.562 175.262 174.700 0.000 0.000 1.060 726 T CA -0.149 61.951 62.100 0.001 0.000 1.040 726 T CB 0.227 69.097 68.868 0.002 0.000 0.971 726 T HN 0.031 nan 8.240 nan 0.000 0.497 727 N N 1.819 120.520 118.700 0.002 0.000 2.577 727 N HA 0.294 5.040 4.740 0.010 0.000 0.275 727 N C -2.358 173.152 175.510 0.000 0.000 1.091 727 N CA -1.992 51.057 53.050 -0.000 0.000 0.843 727 N CB 2.062 40.550 38.487 0.001 0.000 1.295 727 N HN -0.129 nan 8.380 nan 0.000 0.530 728 P HA -0.104 nan 4.420 nan 0.000 0.226 728 P C 0.341 177.639 177.300 -0.003 0.000 1.146 728 P CA 1.017 64.114 63.100 -0.005 0.000 0.773 728 P CB 0.251 31.944 31.700 -0.011 0.000 0.772 729 S N -1.914 113.780 115.700 -0.008 0.000 2.556 729 S HA 0.156 4.631 4.470 0.010 0.000 0.216 729 S C 0.748 175.347 174.600 -0.001 0.000 0.970 729 S CA -0.322 57.867 58.200 -0.019 0.000 0.912 729 S CB -0.145 63.028 63.200 -0.044 0.000 0.790 729 S HN -0.102 nan 8.310 nan 0.000 0.504 730 V N 2.692 122.615 119.914 0.016 0.000 2.370 730 V HA 0.468 4.594 4.120 0.010 0.000 0.283 730 V C -0.348 175.779 176.094 0.054 0.000 1.023 730 V CA -0.250 62.070 62.300 0.033 0.000 0.857 730 V CB 1.323 33.161 31.823 0.025 0.000 0.985 730 V HN 0.244 nan 8.190 nan 0.000 0.443 731 T N 4.468 119.071 114.554 0.081 0.000 2.792 731 T HA 0.496 4.852 4.350 0.010 0.000 0.280 731 T C -0.324 174.442 174.700 0.111 0.000 0.990 731 T CA -0.377 61.792 62.100 0.115 0.000 0.960 731 T CB 1.660 70.624 68.868 0.159 0.000 0.939 731 T HN 0.315 nan 8.240 nan 0.000 0.439 732 V N 5.307 125.278 119.914 0.095 0.000 2.383 732 V HA 0.441 4.567 4.120 0.010 0.000 0.275 732 V C 0.039 176.145 176.094 0.019 0.000 1.036 732 V CA -0.643 61.683 62.300 0.043 0.000 0.889 732 V CB 0.702 32.538 31.823 0.022 0.000 0.985 732 V HN 0.769 nan 8.190 nan 0.000 0.459 733 I N 3.978 124.502 120.570 -0.076 0.000 2.354 733 I HA 0.374 4.550 4.170 0.010 0.000 0.292 733 I C 0.167 176.096 176.117 -0.314 0.000 0.989 733 I CA -0.160 60.976 61.300 -0.275 0.000 1.188 733 I CB 1.906 39.653 38.000 -0.423 0.000 1.342 733 I HN 0.483 nan 8.210 nan 0.000 0.457 734 T N 7.237 121.603 114.554 -0.314 0.000 2.758 734 T HA 0.470 4.825 4.350 0.010 0.000 0.285 734 T C -0.053 174.481 174.700 -0.278 0.000 0.981 734 T CA -0.375 61.579 62.100 -0.244 0.000 0.965 734 T CB 0.850 69.629 68.868 -0.148 0.000 0.927 734 T HN 0.458 nan 8.240 nan 0.000 0.448 735 I N 1.462 121.855 120.570 -0.296 0.000 2.488 735 I HA 0.574 4.750 4.170 0.010 0.000 0.299 735 I C -0.716 175.315 176.117 -0.143 0.000 0.984 735 I CA -0.696 60.475 61.300 -0.214 0.000 1.250 735 I CB 1.331 39.108 38.000 -0.371 0.000 1.389 735 I HN 0.401 nan 8.210 nan 0.000 0.488 736 Q N 5.679 125.432 119.800 -0.077 0.000 2.309 736 Q HA 0.564 4.910 4.340 0.010 0.000 0.270 736 Q C -1.114 174.826 176.000 -0.100 0.000 1.023 736 Q CA -0.756 54.993 55.803 -0.091 0.000 0.758 736 Q CB 2.312 31.010 28.738 -0.068 0.000 1.247 736 Q HN 0.882 nan 8.270 nan 0.000 0.455 737 A N 2.104 124.821 122.820 -0.172 0.000 2.276 737 A HA 0.724 5.050 4.320 0.010 0.000 0.316 737 A C -0.117 177.308 177.584 -0.265 0.000 1.229 737 A CA -0.377 51.507 52.037 -0.255 0.000 0.851 737 A CB 0.771 19.460 19.000 -0.518 0.000 1.165 737 A HN 0.698 nan 8.150 nan 0.000 0.513 738 S N 1.643 117.216 115.700 -0.213 0.000 2.632 738 S HA 0.751 5.227 4.470 0.010 0.000 0.289 738 S C -0.924 173.559 174.600 -0.195 0.000 1.115 738 S CA -0.886 57.206 58.200 -0.180 0.000 0.889 738 S CB 1.750 64.885 63.200 -0.109 0.000 1.116 738 S HN 0.739 nan 8.310 nan 0.000 0.486 739 N N 0.143 118.739 118.700 -0.174 0.000 2.519 739 N HA 0.310 5.056 4.740 0.010 0.000 0.286 739 N C -0.057 175.369 175.510 -0.139 0.000 1.079 739 N CA -0.360 52.576 53.050 -0.190 0.000 0.878 739 N CB 1.894 40.240 38.487 -0.236 0.000 1.375 739 N HN 0.685 nan 8.380 nan 0.000 0.514 740 S N 0.713 116.344 115.700 -0.116 0.000 2.605 740 S HA 0.072 4.548 4.470 0.010 0.000 0.217 740 S C 0.893 175.420 174.600 -0.122 0.000 0.958 740 S CA -0.020 58.127 58.200 -0.087 0.000 0.919 740 S CB -0.680 62.489 63.200 -0.051 0.000 0.780 740 S HN 0.661 nan 8.310 nan 0.000 0.507 741 T N -0.329 114.128 114.554 -0.161 0.000 2.849 741 T HA 0.395 4.751 4.350 0.010 0.000 0.276 741 T C 0.557 174.971 174.700 -0.476 0.000 0.971 741 T CA -0.691 61.305 62.100 -0.173 0.000 0.949 741 T CB 0.793 69.678 68.868 0.028 0.000 1.093 741 T HN 0.214 nan 8.240 nan 0.000 0.545 742 E N -0.275 119.648 120.200 -0.461 0.000 2.489 742 E HA 0.257 4.613 4.350 0.010 0.000 0.193 742 E C -0.195 176.150 176.600 -0.424 0.000 1.057 742 E CA 0.076 55.977 56.400 -0.830 0.000 0.866 742 E CB 0.011 29.560 29.700 -0.250 0.000 0.916 742 E HN 0.434 nan 8.360 nan 0.000 0.500 743 L N 1.354 122.484 121.223 -0.154 0.000 2.386 743 L HA 0.314 4.660 4.340 0.010 0.000 0.271 743 L C -0.324 176.615 176.870 0.115 0.000 0.993 743 L CA -1.205 53.646 54.840 0.019 0.000 0.819 743 L CB 1.853 43.920 42.059 0.015 0.000 1.294 743 L HN -0.163 nan 8.230 nan 0.000 0.414 744 D N 2.430 122.888 120.400 0.097 0.000 2.419 744 D HA 0.197 4.843 4.640 0.010 0.000 0.236 744 D C -0.221 176.180 176.300 0.169 0.000 1.165 744 D CA 0.652 54.702 54.000 0.084 0.000 0.882 744 D CB 0.832 41.679 40.800 0.078 0.000 1.201 744 D HN 0.301 nan 8.370 nan 0.000 0.443 745 M N 1.348 120.980 119.600 0.052 0.000 2.101 745 M HA 0.215 4.701 4.480 0.010 0.000 0.340 745 M C 0.170 176.562 176.300 0.152 0.000 1.057 745 M CA -0.541 54.824 55.300 0.109 0.000 0.984 745 M CB 1.437 33.910 32.600 -0.211 0.000 1.560 745 M HN 0.295 nan 8.290 nan 0.000 0.435 746 T N -2.178 112.516 114.554 0.234 0.000 2.949 746 T HA 0.402 4.758 4.350 0.010 0.000 0.287 746 T C 0.095 174.930 174.700 0.226 0.000 1.034 746 T CA -0.822 61.390 62.100 0.186 0.000 1.018 746 T CB 1.186 70.137 68.868 0.137 0.000 1.135 746 T HN 0.765 nan 8.240 nan 0.000 0.532 747 D N -0.376 120.129 120.400 0.174 0.000 2.708 747 D HA -0.180 4.466 4.640 0.010 0.000 0.236 747 D C -0.561 175.857 176.300 0.197 0.000 1.146 747 D CA 0.493 54.583 54.000 0.150 0.000 0.662 747 D CB -1.387 39.475 40.800 0.103 0.000 1.059 747 D HN 0.607 nan 8.370 nan 0.000 0.428 748 F N 0.755 120.761 119.950 0.095 0.000 2.495 748 F HA 0.299 4.831 4.527 0.009 0.000 0.365 748 F C 0.049 175.904 175.800 0.091 0.000 1.090 748 F CA -0.161 57.903 58.000 0.106 0.000 1.235 748 F CB 0.771 39.782 39.000 0.019 0.000 1.119 748 F HN -0.178 nan 8.300 nan 0.000 0.562 749 V N 8.232 127.800 119.914 -0.577 0.000 2.577 749 V HA 0.278 4.404 4.120 0.010 0.000 0.303 749 V C -1.020 174.731 176.094 -0.573 0.000 1.042 749 V CA -0.909 61.160 62.300 -0.386 0.000 0.872 749 V CB 1.534 33.252 31.823 -0.174 0.000 0.998 749 V HN 0.660 nan 8.190 nan 0.000 0.423 750 F N 4.693 124.390 119.950 -0.421 0.000 2.427 750 F HA 0.686 5.218 4.527 0.009 0.000 0.346 750 F C 0.050 175.784 175.800 -0.110 0.000 1.120 750 F CA 0.116 57.972 58.000 -0.239 0.000 1.033 750 F CB 1.190 40.196 39.000 0.010 0.000 1.126 750 F HN 0.517 nan 8.300 nan 0.000 0.462 751 Q N 4.524 123.908 119.800 -0.693 0.000 2.433 751 Q HA 0.866 5.211 4.340 0.010 0.000 0.279 751 Q C -1.485 174.101 176.000 -0.689 0.000 1.105 751 Q CA -1.490 54.030 55.803 -0.471 0.000 0.815 751 Q CB 2.434 31.014 28.738 -0.264 0.000 1.403 751 Q HN 0.826 nan 8.270 nan 0.000 0.435 752 A N 0.458 123.087 122.820 -0.318 0.000 2.587 752 A HA 0.935 5.261 4.320 0.010 0.000 0.293 752 A C -1.829 175.713 177.584 -0.069 0.000 1.087 752 A CA -0.365 51.556 52.037 -0.195 0.000 0.692 752 A CB 1.836 20.825 19.000 -0.017 0.000 1.291 752 A HN 0.692 nan 8.150 nan 0.000 0.407 753 A N 0.045 122.840 122.820 -0.043 0.000 2.475 753 A HA 0.864 5.190 4.320 0.010 0.000 0.301 753 A C -0.424 177.136 177.584 -0.041 0.000 1.059 753 A CA -0.025 51.992 52.037 -0.033 0.000 0.710 753 A CB 1.325 20.298 19.000 -0.045 0.000 1.288 753 A HN 2.308 nan 8.150 nan 0.000 0.408 754 V N -1.322 118.553 119.914 -0.065 0.000 3.126 754 V HA 0.841 4.967 4.120 0.010 0.000 0.314 754 V C -2.938 173.060 176.094 -0.160 0.000 1.138 754 V CA -2.498 59.693 62.300 -0.181 0.000 1.034 754 V CB 0.925 32.617 31.823 -0.218 0.000 1.075 754 V HN 0.689 nan 8.190 nan 0.000 0.442 755 P HA 0.293 nan 4.420 nan 0.000 0.270 755 P C 0.100 177.450 177.300 0.083 0.000 1.227 755 P CA -0.256 62.788 63.100 -0.092 0.000 0.788 755 P CB 0.416 32.042 31.700 -0.123 0.000 0.926 756 K N -0.064 120.384 120.400 0.080 0.000 2.152 756 K HA -0.131 4.194 4.320 0.010 0.000 0.206 756 K C 1.751 178.423 176.600 0.121 0.000 1.048 756 K CA 2.015 58.352 56.287 0.084 0.000 0.933 756 K CB -0.963 31.565 32.500 0.047 0.000 0.721 756 K HN 0.637 nan 8.250 nan 0.000 0.447 757 T N -1.423 113.237 114.554 0.177 0.000 3.035 757 T HA 0.010 4.366 4.350 0.010 0.000 0.268 757 T C 0.520 175.270 174.700 0.083 0.000 1.109 757 T CA 0.301 62.462 62.100 0.102 0.000 1.119 757 T CB -0.248 68.644 68.868 0.041 0.000 0.900 757 T HN -0.149 nan 8.240 nan 0.000 0.503 758 F N 1.801 121.737 119.950 -0.024 0.000 2.370 758 F HA 0.557 5.090 4.527 0.010 0.000 0.319 758 F C 0.847 176.641 175.800 -0.010 0.000 1.129 758 F CA -1.165 56.823 58.000 -0.020 0.000 1.109 758 F CB 0.768 39.750 39.000 -0.031 0.000 1.262 758 F HN -0.010 nan 8.300 nan 0.000 0.534 759 Q N 1.404 121.320 119.800 0.192 0.000 2.365 759 Q HA 0.606 4.952 4.340 0.010 0.000 0.269 759 Q C -1.733 174.339 176.000 0.120 0.000 1.061 759 Q CA -1.134 54.738 55.803 0.115 0.000 0.816 759 Q CB 3.185 31.959 28.738 0.060 0.000 1.325 759 Q HN 0.479 nan 8.270 nan 0.000 0.446 760 L N 1.820 123.095 121.223 0.086 0.000 2.381 760 L HA 0.356 4.702 4.340 0.010 0.000 0.274 760 L C -1.273 175.631 176.870 0.056 0.000 0.988 760 L CA -0.113 54.773 54.840 0.076 0.000 0.824 760 L CB 2.064 44.165 42.059 0.071 0.000 1.263 760 L HN 0.616 nan 8.230 nan 0.000 0.410 761 Q N 4.405 124.235 119.800 0.051 0.000 2.333 761 Q HA 0.586 4.932 4.340 0.010 0.000 0.268 761 Q C -1.881 174.144 176.000 0.042 0.000 1.007 761 Q CA -0.796 55.031 55.803 0.040 0.000 0.810 761 Q CB 1.474 30.230 28.738 0.030 0.000 1.264 761 Q HN 0.668 nan 8.270 nan 0.000 0.452 762 L N 4.554 125.806 121.223 0.048 0.000 2.272 762 L HA 0.434 4.780 4.340 0.010 0.000 0.289 762 L C -0.211 176.681 176.870 0.037 0.000 1.032 762 L CA -0.126 54.748 54.840 0.057 0.000 0.810 762 L CB 1.046 43.165 42.059 0.100 0.000 1.205 762 L HN 0.563 nan 8.230 nan 0.000 0.422 763 L N 0.778 122.013 121.223 0.019 0.000 2.454 763 L HA 0.454 4.800 4.340 0.010 0.000 0.256 763 L C 0.669 177.550 176.870 0.018 0.000 1.136 763 L CA -0.669 54.178 54.840 0.012 0.000 0.804 763 L CB 1.130 43.187 42.059 -0.003 0.000 1.181 763 L HN 0.587 nan 8.230 nan 0.000 0.469 764 S N 1.466 117.176 115.700 0.016 0.000 2.549 764 S HA 0.154 4.630 4.470 0.010 0.000 0.283 764 S C -2.104 172.508 174.600 0.019 0.000 1.320 764 S CA -0.815 57.399 58.200 0.023 0.000 1.058 764 S CB 0.326 63.537 63.200 0.019 0.000 0.882 764 S HN 0.375 nan 8.310 nan 0.000 0.498 765 P HA 0.175 nan 4.420 nan 0.000 0.274 765 P C 0.622 177.936 177.300 0.023 0.000 1.237 765 P CA -0.458 62.663 63.100 0.035 0.000 0.793 765 P CB 0.777 32.532 31.700 0.091 0.000 0.977 766 S N 0.305 116.008 115.700 0.004 0.000 2.419 766 S HA -0.014 4.462 4.470 0.010 0.000 0.233 766 S C 0.922 175.527 174.600 0.008 0.000 1.016 766 S CA 0.995 59.193 58.200 -0.003 0.000 0.974 766 S CB -0.531 62.657 63.200 -0.021 0.000 0.786 766 S HN 0.818 nan 8.310 nan 0.000 0.492 767 S N -0.194 115.518 115.700 0.021 0.000 2.655 767 S HA 0.496 4.972 4.470 0.010 0.000 0.266 767 S C -0.167 174.475 174.600 0.069 0.000 1.149 767 S CA -0.013 58.205 58.200 0.031 0.000 0.818 767 S CB 0.750 63.955 63.200 0.007 0.000 1.130 767 S HN 0.659 nan 8.310 nan 0.000 0.476 768 S N 0.431 116.179 115.700 0.079 0.000 2.650 768 S HA 0.484 4.960 4.470 0.010 0.000 0.240 768 S C -0.105 174.573 174.600 0.130 0.000 1.007 768 S CA -0.457 57.827 58.200 0.140 0.000 0.984 768 S CB -0.636 62.636 63.200 0.119 0.000 0.910 768 S HN 0.611 nan 8.310 nan 0.000 0.509 769 I N 2.042 122.642 120.570 0.050 0.000 2.418 769 I HA 0.395 4.571 4.170 0.010 0.000 0.287 769 I C -0.989 175.079 176.117 -0.083 0.000 1.008 769 I CA -1.147 60.162 61.300 0.015 0.000 1.104 769 I CB 2.274 40.289 38.000 0.025 0.000 1.264 769 I HN -0.080 nan 8.210 nan 0.000 0.438 770 V N 8.013 127.829 119.914 -0.164 0.000 2.353 770 V HA 0.249 4.374 4.120 0.010 0.000 0.264 770 V C -1.967 174.035 176.094 -0.153 0.000 1.049 770 V CA -1.627 60.515 62.300 -0.264 0.000 0.896 770 V CB 0.553 32.093 31.823 -0.471 0.000 1.025 770 V HN 0.563 nan 8.190 nan 0.000 0.475 771 P HA 0.271 nan 4.420 nan 0.000 0.275 771 P C -0.097 177.180 177.300 -0.038 0.000 1.227 771 P CA -0.033 63.047 63.100 -0.034 0.000 0.781 771 P CB 1.306 33.002 31.700 -0.006 0.000 0.906 772 A N 3.172 125.986 122.820 -0.009 0.000 2.429 772 A HA 0.305 4.631 4.320 0.010 0.000 0.242 772 A C 0.295 177.894 177.584 0.025 0.000 1.088 772 A CA -0.179 51.787 52.037 -0.119 0.000 0.784 772 A CB -1.150 17.721 19.000 -0.215 0.000 1.038 772 A HN 0.603 nan 8.150 nan 0.000 0.501 773 F N -1.360 118.589 119.950 -0.001 0.000 3.034 773 F HA -0.284 4.243 4.527 -0.001 0.000 0.286 773 F C 0.717 176.506 175.800 -0.017 0.000 0.804 773 F CA 1.061 59.058 58.000 -0.005 0.000 1.161 773 F CB -2.394 36.606 39.000 -0.000 0.000 1.317 773 F HN 0.814 nan 8.300 nan 0.000 0.453 774 N N -1.912 116.824 118.700 0.059 0.000 2.708 774 N HA -0.241 4.505 4.740 0.010 0.000 0.249 774 N C 0.809 176.341 175.510 0.036 0.000 1.097 774 N CA 0.936 53.999 53.050 0.022 0.000 0.710 774 N CB -0.986 37.513 38.487 0.019 0.000 1.032 774 N HN 0.702 nan 8.380 nan 0.000 0.551 775 T N -3.604 110.984 114.554 0.057 0.000 3.148 775 T HA 0.412 4.768 4.350 0.010 0.000 0.253 775 T C 1.003 175.709 174.700 0.010 0.000 1.134 775 T CA 0.457 62.584 62.100 0.045 0.000 1.051 775 T CB 0.708 69.620 68.868 0.073 0.000 0.959 775 T HN 0.577 nan 8.240 nan 0.000 0.525 776 G N 0.293 109.085 108.800 -0.012 0.000 2.342 776 G HA2 0.503 4.469 3.960 0.010 0.000 0.297 776 G HA3 0.503 4.469 3.960 0.010 0.000 0.297 776 G C -1.101 173.760 174.900 -0.064 0.000 1.313 776 G CA -0.265 44.816 45.100 -0.032 0.000 0.830 776 G HN 0.630 nan 8.290 nan 0.000 0.506 777 T N -2.386 112.122 114.554 -0.077 0.000 2.838 777 T HA 0.763 5.119 4.350 0.010 0.000 0.292 777 T C -0.779 173.846 174.700 -0.125 0.000 1.113 777 T CA -0.767 61.264 62.100 -0.116 0.000 1.008 777 T CB 1.831 70.638 68.868 -0.102 0.000 1.259 777 T HN 0.622 nan 8.240 nan 0.000 0.520 778 I N 1.515 121.978 120.570 -0.178 0.000 2.354 778 I HA 0.387 4.563 4.170 0.010 0.000 0.292 778 I C -0.084 175.957 176.117 -0.126 0.000 0.989 778 I CA -0.612 60.597 61.300 -0.153 0.000 1.188 778 I CB 1.873 39.737 38.000 -0.228 0.000 1.342 778 I HN 0.709 nan 8.210 nan 0.000 0.457 779 T N 6.170 120.672 114.554 -0.087 0.000 2.824 779 T HA 0.419 4.775 4.350 0.010 0.000 0.280 779 T C -0.620 174.031 174.700 -0.082 0.000 0.995 779 T CA -0.521 61.526 62.100 -0.089 0.000 1.009 779 T CB 1.564 70.390 68.868 -0.070 0.000 0.955 779 T HN 0.540 nan 8.240 nan 0.000 0.452 780 Q N 2.101 121.828 119.800 -0.121 0.000 2.284 780 Q HA 0.553 4.898 4.340 0.010 0.000 0.269 780 Q C -1.868 174.032 176.000 -0.166 0.000 1.026 780 Q CA -0.619 55.112 55.803 -0.121 0.000 0.831 780 Q CB 1.848 30.514 28.738 -0.121 0.000 1.322 780 Q HN 0.460 nan 8.270 nan 0.000 0.419 781 V N 5.117 124.963 119.914 -0.113 0.000 2.439 781 V HA 0.509 4.634 4.120 0.010 0.000 0.282 781 V C -0.235 175.802 176.094 -0.095 0.000 1.039 781 V CA -0.327 61.904 62.300 -0.116 0.000 0.913 781 V CB 1.355 33.136 31.823 -0.070 0.000 0.983 781 V HN 0.667 nan 8.190 nan 0.000 0.460 782 I N 5.035 125.532 120.570 -0.122 0.000 2.569 782 I HA 0.488 4.664 4.170 0.010 0.000 0.296 782 I C -0.151 175.945 176.117 -0.036 0.000 1.028 782 I CA -0.497 60.767 61.300 -0.059 0.000 1.082 782 I CB 1.949 39.914 38.000 -0.060 0.000 1.264 782 I HN 0.457 nan 8.210 nan 0.000 0.429 783 K N 5.109 125.513 120.400 0.007 0.000 2.292 783 K HA 0.676 5.002 4.320 0.010 0.000 0.257 783 K C -1.378 175.255 176.600 0.055 0.000 0.940 783 K CA -0.792 55.511 56.287 0.026 0.000 0.811 783 K CB 2.638 35.151 32.500 0.023 0.000 1.120 783 K HN 0.230 nan 8.250 nan 0.000 0.428 784 V N 4.141 124.102 119.914 0.078 0.000 2.384 784 V HA 0.264 4.389 4.120 0.010 0.000 0.287 784 V C -0.697 175.463 176.094 0.110 0.000 1.020 784 V CA -0.947 61.425 62.300 0.121 0.000 0.850 784 V CB 1.399 33.314 31.823 0.153 0.000 0.987 784 V HN 0.555 nan 8.190 nan 0.000 0.436 785 L N 5.094 126.378 121.223 0.101 0.000 2.272 785 L HA 0.596 4.942 4.340 0.010 0.000 0.289 785 L C 0.008 176.849 176.870 -0.048 0.000 1.032 785 L CA 0.337 55.195 54.840 0.031 0.000 0.810 785 L CB 1.141 43.209 42.059 0.015 0.000 1.205 785 L HN 0.622 nan 8.230 nan 0.000 0.422 786 N N 5.949 124.555 118.700 -0.156 0.000 2.844 786 N HA 0.392 5.137 4.740 0.010 0.000 0.268 786 N C -2.189 173.126 175.510 -0.325 0.000 1.574 786 N CA -1.980 50.785 53.050 -0.474 0.000 0.838 786 N CB 0.979 39.281 38.487 -0.309 0.000 1.177 786 N HN 0.316 nan 8.380 nan 0.000 0.495 787 P HA -0.128 nan 4.420 nan 0.000 0.217 787 P C 0.386 177.599 177.300 -0.144 0.000 1.148 787 P CA 1.437 64.441 63.100 -0.159 0.000 0.828 787 P CB 0.329 31.951 31.700 -0.131 0.000 0.783 788 Q N -1.053 118.624 119.800 -0.205 0.000 2.247 788 Q HA 0.117 4.463 4.340 0.010 0.000 0.204 788 Q C 0.150 176.098 176.000 -0.087 0.000 0.872 788 Q CA -0.266 55.459 55.803 -0.130 0.000 0.951 788 Q CB 0.130 28.791 28.738 -0.128 0.000 1.099 788 Q HN 0.168 nan 8.270 nan 0.000 0.501 789 K N 1.804 122.148 120.400 -0.093 0.000 3.156 789 K HA -0.235 4.090 4.320 0.010 0.000 0.266 789 K C -0.861 175.843 176.600 0.173 0.000 0.966 789 K CA 0.326 56.651 56.287 0.063 0.000 0.719 789 K CB -0.692 31.865 32.500 0.096 0.000 1.333 789 K HN 0.396 nan 8.250 nan 0.000 0.468 790 Q N 0.492 120.281 119.800 -0.018 0.000 2.249 790 Q HA 0.116 4.462 4.340 0.010 0.000 0.226 790 Q C -0.147 175.606 176.000 -0.411 0.000 0.983 790 Q CA -0.732 55.026 55.803 -0.076 0.000 0.930 790 Q CB 0.774 29.495 28.738 -0.028 0.000 1.193 790 Q HN 0.259 nan 8.270 nan 0.000 0.508 791 Q N 1.564 120.834 119.800 -0.884 0.000 2.264 791 Q HA 0.006 4.352 4.340 0.010 0.000 0.296 791 Q C -1.248 174.260 176.000 -0.820 0.000 1.103 791 Q CA 0.073 54.957 55.803 -1.532 0.000 0.967 791 Q CB 0.049 28.311 28.738 -0.792 0.000 1.090 791 Q HN 0.438 nan 8.270 nan 0.000 0.379 792 L N 5.255 125.879 121.223 -0.998 0.000 2.455 792 L HA 0.242 4.588 4.340 0.010 0.000 0.272 792 L C -0.547 176.029 176.870 -0.490 0.000 1.174 792 L CA 1.047 55.549 54.840 -0.564 0.000 0.869 792 L CB 0.237 41.957 42.059 -0.566 0.000 1.130 792 L HN 0.790 nan 8.230 nan 0.000 0.474 793 R N 5.843 126.038 120.500 -0.509 0.000 2.725 793 R HA 0.758 5.103 4.340 0.010 0.000 0.277 793 R C -1.242 174.989 176.300 -0.116 0.000 0.987 793 R CA -0.847 55.151 56.100 -0.171 0.000 0.901 793 R CB 2.198 32.377 30.300 -0.202 0.000 1.207 793 R HN 0.722 nan 8.270 nan 0.000 0.463 794 M N 1.489 121.201 119.600 0.187 0.000 2.426 794 M HA 0.411 4.896 4.480 0.010 0.000 0.289 794 M C -1.800 174.594 176.300 0.155 0.000 1.168 794 M CA -0.533 54.881 55.300 0.189 0.000 0.933 794 M CB 2.507 35.385 32.600 0.462 0.000 1.750 794 M HN 0.536 nan 8.290 nan 0.000 0.494 795 R N 4.296 124.835 120.500 0.065 0.000 2.562 795 R HA 0.770 5.115 4.340 0.010 0.000 0.298 795 R C -0.848 175.440 176.300 -0.019 0.000 0.961 795 R CA -0.704 55.410 56.100 0.024 0.000 0.881 795 R CB 1.929 32.221 30.300 -0.014 0.000 1.159 795 R HN 0.728 nan 8.270 nan 0.000 0.450 796 I N -1.603 118.935 120.570 -0.052 0.000 2.693 796 I HA 0.585 4.761 4.170 0.010 0.000 0.303 796 I C -0.867 175.103 176.117 -0.244 0.000 1.025 796 I CA -0.908 60.263 61.300 -0.216 0.000 1.086 796 I CB 2.154 40.049 38.000 -0.175 0.000 1.268 796 I HN 0.403 nan 8.210 nan 0.000 0.440 797 K N 6.074 126.255 120.400 -0.366 0.000 2.426 797 K HA 0.647 4.973 4.320 0.010 0.000 0.254 797 K C -1.885 174.512 176.600 -0.337 0.000 0.936 797 K CA -0.645 55.477 56.287 -0.275 0.000 0.801 797 K CB 1.815 34.186 32.500 -0.215 0.000 1.139 797 K HN 0.772 nan 8.250 nan 0.000 0.424 798 L N 3.455 124.526 121.223 -0.253 0.000 2.341 798 L HA 0.537 4.883 4.340 0.010 0.000 0.278 798 L C -0.265 176.524 176.870 -0.135 0.000 1.005 798 L CA -0.885 53.814 54.840 -0.236 0.000 0.818 798 L CB 1.973 43.943 42.059 -0.148 0.000 1.259 798 L HN 0.769 nan 8.230 nan 0.000 0.418 799 T N -0.638 113.814 114.554 -0.171 0.000 2.893 799 T HA 0.809 5.165 4.350 0.010 0.000 0.293 799 T C -0.915 173.815 174.700 0.049 0.000 1.027 799 T CA -0.759 61.282 62.100 -0.100 0.000 0.988 799 T CB 1.952 70.746 68.868 -0.122 0.000 1.043 799 T HN 0.627 nan 8.240 nan 0.000 0.461 800 Y N -0.947 119.330 120.300 -0.038 0.000 2.774 800 Y HA 0.612 5.166 4.550 0.007 0.000 0.346 800 Y C -1.688 174.263 175.900 0.084 0.000 1.222 800 Y CA -1.465 56.671 58.100 0.060 0.000 1.088 800 Y CB 0.563 39.153 38.460 0.216 0.000 1.354 800 Y HN 0.592 nan 8.280 nan 0.000 0.455 801 N N 1.585 120.423 118.700 0.229 0.000 2.430 801 N HA 0.326 5.072 4.740 0.010 0.000 0.292 801 N C -1.714 173.992 175.510 0.327 0.000 1.051 801 N CA -0.424 52.717 53.050 0.152 0.000 0.917 801 N CB 1.400 39.956 38.487 0.116 0.000 1.164 801 N HN 0.868 nan 8.380 nan 0.000 0.484 802 H N 1.238 120.367 119.070 0.098 0.000 3.087 802 H HA 0.071 4.637 4.556 0.016 0.000 0.348 802 H C -0.586 174.780 175.328 0.064 0.000 1.092 802 H CA -0.357 55.777 56.048 0.144 0.000 1.285 802 H CB 0.836 30.775 29.762 0.296 0.000 1.875 802 H HN 0.535 nan 8.280 nan 0.000 0.512 803 K N 2.847 123.074 120.400 -0.288 0.000 3.069 803 K HA -0.219 4.107 4.320 0.010 0.000 0.267 803 K C 0.784 177.321 176.600 -0.106 0.000 1.082 803 K CA 0.965 57.093 56.287 -0.265 0.000 0.782 803 K CB -1.597 30.678 32.500 -0.376 0.000 1.230 803 K HN 1.080 nan 8.250 nan 0.000 0.488 804 G N -0.893 107.879 108.800 -0.047 0.000 2.159 804 G HA2 -0.319 3.647 3.960 0.010 0.000 0.256 804 G HA3 -0.319 3.647 3.960 0.010 0.000 0.256 804 G C 0.005 174.893 174.900 -0.020 0.000 0.977 804 G CA 0.473 45.559 45.100 -0.023 0.000 0.652 804 G HN 0.382 nan 8.290 nan 0.000 0.531 805 S N -0.357 115.330 115.700 -0.022 0.000 2.568 805 S HA 0.793 5.268 4.470 0.010 0.000 0.302 805 S C 0.333 174.907 174.600 -0.044 0.000 1.082 805 S CA 0.123 58.304 58.200 -0.031 0.000 1.009 805 S CB 1.915 65.092 63.200 -0.038 0.000 1.069 805 S HN 1.514 nan 8.310 nan 0.000 0.500 806 A N 3.613 126.397 122.820 -0.061 0.000 2.343 806 A HA 0.501 4.827 4.320 0.010 0.000 0.305 806 A C 0.056 177.542 177.584 -0.164 0.000 1.308 806 A CA -0.407 51.574 52.037 -0.094 0.000 0.949 806 A CB -0.327 18.633 19.000 -0.067 0.000 1.148 806 A HN 0.668 nan 8.150 nan 0.000 0.545 807 M N 1.859 121.268 119.600 -0.318 0.000 2.274 807 M HA 0.394 4.880 4.480 0.010 0.000 0.344 807 M C 0.090 176.163 176.300 -0.377 0.000 1.161 807 M CA 0.199 55.232 55.300 -0.444 0.000 1.126 807 M CB 0.989 33.017 32.600 -0.952 0.000 1.522 807 M HN 0.832 nan 8.290 nan 0.000 0.461 808 Q N 1.628 121.299 119.800 -0.215 0.000 2.340 808 Q HA 0.470 4.816 4.340 0.010 0.000 0.276 808 Q C -2.192 173.776 176.000 -0.053 0.000 1.048 808 Q CA -0.496 55.228 55.803 -0.131 0.000 0.832 808 Q CB 2.856 31.534 28.738 -0.100 0.000 1.373 808 Q HN 0.691 nan 8.270 nan 0.000 0.409 809 D N 2.290 122.671 120.400 -0.032 0.000 2.753 809 D HA 0.518 5.164 4.640 0.010 0.000 0.224 809 D C -2.026 174.255 176.300 -0.031 0.000 1.213 809 D CA -0.392 53.619 54.000 0.019 0.000 0.833 809 D CB 2.146 43.029 40.800 0.139 0.000 1.607 809 D HN 0.453 nan 8.370 nan 0.000 0.463 810 L N 2.046 123.269 121.223 -0.000 0.000 2.381 810 L HA 0.909 5.255 4.340 0.010 0.000 0.274 810 L C -1.591 175.293 176.870 0.024 0.000 0.988 810 L CA -0.291 54.534 54.840 -0.025 0.000 0.824 810 L CB 1.400 43.441 42.059 -0.032 0.000 1.263 810 L HN 0.488 nan 8.230 nan 0.000 0.410 811 A N 3.613 126.447 122.820 0.023 0.000 2.549 811 A HA 0.666 4.992 4.320 0.010 0.000 0.297 811 A C -1.254 176.359 177.584 0.048 0.000 1.061 811 A CA -0.636 51.445 52.037 0.073 0.000 0.690 811 A CB 1.381 20.499 19.000 0.197 0.000 1.287 811 A HN 0.701 nan 8.150 nan 0.000 0.402 812 E N 0.765 120.990 120.200 0.041 0.000 2.331 812 E HA 0.485 4.841 4.350 0.010 0.000 0.272 812 E C -0.887 175.726 176.600 0.022 0.000 1.036 812 E CA -0.242 56.180 56.400 0.036 0.000 0.864 812 E CB 1.191 30.907 29.700 0.025 0.000 1.035 812 E HN 0.421 nan 8.360 nan 0.000 0.408 813 V N 5.688 125.613 119.914 0.017 0.000 2.408 813 V HA 0.111 4.236 4.120 0.010 0.000 0.267 813 V C 0.455 176.463 176.094 -0.144 0.000 1.047 813 V CA -0.374 61.838 62.300 -0.148 0.000 0.937 813 V CB 0.930 32.558 31.823 -0.325 0.000 0.999 813 V HN 0.701 nan 8.190 nan 0.000 0.472 814 N N 3.780 122.400 118.700 -0.133 0.000 2.280 814 N HA 0.023 4.769 4.740 0.010 0.000 0.192 814 N C 0.550 176.035 175.510 -0.043 0.000 1.109 814 N CA 0.187 53.206 53.050 -0.050 0.000 0.855 814 N CB 0.275 38.741 38.487 -0.034 0.000 0.974 814 N HN 0.828 nan 8.380 nan 0.000 0.482 815 N N -0.052 118.561 118.700 -0.144 0.000 2.610 815 N HA 0.085 4.830 4.740 0.010 0.000 0.307 815 N C -0.939 174.552 175.510 -0.032 0.000 1.813 815 N CA -0.460 52.553 53.050 -0.063 0.000 0.901 815 N CB -1.004 37.440 38.487 -0.071 0.000 1.354 815 N HN -0.109 nan 8.380 nan 0.000 0.491 816 F N 1.856 121.888 119.950 0.136 0.000 2.443 816 F HA 0.366 4.899 4.527 0.010 0.000 0.353 816 F C -1.399 174.468 175.800 0.113 0.000 1.101 816 F CA -1.466 56.626 58.000 0.154 0.000 1.226 816 F CB 0.893 40.009 39.000 0.194 0.000 1.140 816 F HN 0.045 nan 8.300 nan 0.000 0.557 817 P HA 0.199 nan 4.420 nan 0.000 0.282 817 P C -2.456 174.867 177.300 0.038 0.000 1.249 817 P CA -1.782 61.365 63.100 0.078 0.000 0.806 817 P CB 1.006 32.688 31.700 -0.030 0.000 0.984 818 P HA -0.172 nan 4.420 nan 0.000 0.216 818 P C 1.475 178.403 177.300 -0.619 0.000 1.150 818 P CA 1.731 64.599 63.100 -0.386 0.000 0.843 818 P CB -0.075 31.457 31.700 -0.279 0.000 0.787 819 Q N -0.667 118.933 119.800 -0.334 0.000 2.364 819 Q HA -0.085 4.260 4.340 0.010 0.000 0.207 819 Q C 1.995 177.838 176.000 -0.262 0.000 0.970 819 Q CA 1.498 57.132 55.803 -0.283 0.000 0.888 819 Q CB -0.529 28.111 28.738 -0.163 0.000 0.951 819 Q HN 0.353 nan 8.270 nan 0.000 0.469 820 S N -0.425 115.106 115.700 -0.282 0.000 2.561 820 S HA -0.058 4.418 4.470 0.010 0.000 0.225 820 S C 1.132 175.753 174.600 0.035 0.000 0.977 820 S CA 0.395 58.463 58.200 -0.219 0.000 0.926 820 S CB -0.269 62.642 63.200 -0.481 0.000 0.769 820 S HN 0.718 nan 8.310 nan 0.000 0.533 821 W N -0.600 120.646 121.300 -0.091 0.000 2.804 821 W HA 0.411 5.077 4.660 0.009 0.000 0.205 821 W C 0.236 176.735 176.519 -0.034 0.000 0.994 821 W CA -0.518 56.799 57.345 -0.046 0.000 1.269 821 W CB -0.265 29.183 29.460 -0.020 0.000 0.761 821 W HN 0.153 nan 8.180 nan 0.000 0.745 822 Q N 0.000 119.404 119.800 -0.661 0.000 2.315 822 Q HA 0.000 4.346 4.340 0.010 0.000 0.214 822 Q CA 0.000 55.464 55.803 -0.565 0.000 1.022 822 Q CB 0.000 28.245 28.738 -0.821 0.000 1.108 822 Q HN 0.000 nan 8.270 nan 0.000 0.481