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 3mkq_1_B DATA FIRST_RESID 642 DATA SEQUENCE ALQFVQDPHI RFDLALEYGN LDAALDEAKK LNDSITWERL IQEALAQGNA DATA SEQUENCE SLAEMIYQTQ HSFDKLSFLY LVTGDVNKLS KMQNIAQTRE DFGSMLLNTF DATA SEQUENCE YNNSTKERSS IFAEGGSLPL AYAVAKANGD EAAASAFLEQ AEVDEQDVTL DATA SEQUENCE PDQMDASNFV QRPVISKPLE KWPLKEA 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 642 A HA 0.000 nan 4.320 nan 0.000 0.244 642 A C 0.000 177.736 177.584 0.253 0.000 1.274 642 A CA 0.000 52.252 52.037 0.359 0.000 0.836 642 A CB 0.000 19.117 19.000 0.196 0.000 0.831 643 L N 0.837 122.119 121.223 0.099 0.000 2.127 643 L HA 0.010 4.350 4.340 -0.000 0.000 0.203 643 L C 1.987 178.832 176.870 -0.042 0.000 1.080 643 L CA 2.669 57.540 54.840 0.052 0.000 0.768 643 L CB -0.970 41.114 42.059 0.041 0.000 0.924 643 L HN 0.601 nan 8.230 nan 0.000 0.444 644 Q N -1.314 118.361 119.800 -0.209 0.000 2.541 644 Q HA -0.096 4.244 4.340 -0.000 0.000 0.215 644 Q C 1.403 177.175 176.000 -0.380 0.000 0.977 644 Q CA 1.217 56.825 55.803 -0.326 0.000 0.934 644 Q CB -0.499 27.969 28.738 -0.450 0.000 0.988 644 Q HN 0.443 nan 8.270 nan 0.000 0.521 645 F N -0.744 119.214 119.950 0.012 0.000 2.746 645 F HA 0.147 4.674 4.527 -0.000 0.000 0.297 645 F C 0.493 176.298 175.800 0.009 0.000 1.113 645 F CA -0.658 57.348 58.000 0.010 0.000 1.367 645 F CB 0.616 39.624 39.000 0.013 0.000 1.111 645 F HN -0.178 nan 8.300 nan 0.000 0.590 646 V N 1.183 121.183 119.914 0.144 0.000 2.843 646 V HA -0.105 4.015 4.120 -0.000 0.000 0.305 646 V C 1.324 177.454 176.094 0.061 0.000 1.065 646 V CA 0.146 62.501 62.300 0.091 0.000 1.116 646 V CB 1.144 33.000 31.823 0.055 0.000 0.968 646 V HN 0.273 nan 8.190 nan 0.000 0.487 647 Q N 1.209 121.040 119.800 0.051 0.000 2.020 647 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 647 Q C 0.745 176.754 176.000 0.016 0.000 0.982 647 Q CA 1.353 57.177 55.803 0.036 0.000 0.838 647 Q CB 0.115 28.873 28.738 0.033 0.000 0.899 647 Q HN 0.830 nan 8.270 nan 0.000 0.423 648 D N -0.472 119.940 120.400 0.019 0.000 2.249 648 D HA 0.066 4.706 4.640 -0.000 0.000 0.246 648 D C -1.755 174.534 176.300 -0.017 0.000 1.114 648 D CA -2.063 51.944 54.000 0.011 0.000 0.854 648 D CB 1.533 42.366 40.800 0.055 0.000 1.132 648 D HN 0.070 nan 8.370 nan 0.000 0.461 649 P HA -0.176 nan 4.420 nan 0.000 0.219 649 P C 1.023 178.255 177.300 -0.115 0.000 1.146 649 P CA 1.117 64.131 63.100 -0.144 0.000 0.808 649 P CB 0.405 31.955 31.700 -0.251 0.000 0.779 650 H N -0.201 118.862 119.070 -0.012 0.000 2.363 650 H HA 0.088 4.644 4.556 -0.000 0.000 0.301 650 H C 2.290 177.652 175.328 0.057 0.000 1.074 650 H CA 0.911 56.965 56.048 0.010 0.000 1.354 650 H CB -0.584 29.168 29.762 -0.018 0.000 1.397 650 H HN 0.177 nan 8.280 nan 0.000 0.516 651 I N 0.495 121.152 120.570 0.145 0.000 2.493 651 I HA -0.196 3.974 4.170 -0.000 0.000 0.254 651 I C 2.545 178.674 176.117 0.021 0.000 1.160 651 I CA 0.789 62.128 61.300 0.066 0.000 1.445 651 I CB -0.125 37.899 38.000 0.040 0.000 1.086 651 I HN 0.104 nan 8.210 nan 0.000 0.433 652 R N 0.087 120.605 120.500 0.030 0.000 2.075 652 R HA -0.155 4.185 4.340 -0.000 0.000 0.232 652 R C 2.323 178.622 176.300 -0.001 0.000 1.126 652 R CA 1.461 57.559 56.100 -0.003 0.000 0.963 652 R CB -0.386 29.912 30.300 -0.004 0.000 0.858 652 R HN 0.208 nan 8.270 nan 0.000 0.435 653 F N 2.417 122.317 119.950 -0.083 0.000 2.095 653 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 653 F C 1.666 177.412 175.800 -0.089 0.000 1.104 653 F CA 1.753 59.701 58.000 -0.085 0.000 1.232 653 F CB -0.229 38.726 39.000 -0.075 0.000 0.987 653 F HN -0.039 nan 8.300 nan 0.000 0.475 654 D N 0.531 120.904 120.400 -0.045 0.000 2.123 654 D HA -0.206 4.434 4.640 -0.000 0.000 0.196 654 D C 2.491 178.621 176.300 -0.283 0.000 0.992 654 D CA 1.685 55.596 54.000 -0.149 0.000 0.833 654 D CB -0.630 40.143 40.800 -0.045 0.000 0.954 654 D HN 0.334 nan 8.370 nan 0.000 0.455 655 L N 0.548 121.591 121.223 -0.299 0.000 2.056 655 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 655 L C 2.593 179.128 176.870 -0.558 0.000 1.078 655 L CA 0.999 55.516 54.840 -0.540 0.000 0.749 655 L CB -0.533 41.255 42.059 -0.451 0.000 0.901 655 L HN -0.020 nan 8.230 nan 0.000 0.433 656 A N 0.163 122.780 122.820 -0.338 0.000 1.883 656 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 656 A C 2.162 179.591 177.584 -0.259 0.000 1.186 656 A CA 1.668 53.563 52.037 -0.236 0.000 0.624 656 A CB -0.622 18.246 19.000 -0.221 0.000 0.822 656 A HN 0.269 nan 8.150 nan 0.000 0.444 657 L N -0.256 120.726 121.223 -0.402 0.000 2.093 657 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 657 L C 2.449 179.204 176.870 -0.192 0.000 1.085 657 L CA 2.275 56.914 54.840 -0.335 0.000 0.755 657 L CB -0.681 41.103 42.059 -0.459 0.000 0.904 657 L HN 0.703 nan 8.230 nan 0.000 0.435 658 E N -1.307 118.754 120.200 -0.232 0.000 2.208 658 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 658 E C 1.519 178.175 176.600 0.094 0.000 0.988 658 E CA 1.072 57.396 56.400 -0.126 0.000 0.828 658 E CB -0.165 29.403 29.700 -0.221 0.000 0.763 658 E HN 0.655 nan 8.360 nan 0.000 0.478 659 Y N -0.519 119.741 120.300 -0.067 0.000 2.468 659 Y HA 0.244 4.794 4.550 -0.000 0.000 0.268 659 Y C 1.280 177.150 175.900 -0.049 0.000 1.177 659 Y CA -0.406 57.666 58.100 -0.048 0.000 1.265 659 Y CB 0.964 39.400 38.460 -0.041 0.000 1.103 659 Y HN 0.224 nan 8.280 nan 0.000 0.522 660 G N 2.159 111.003 108.800 0.073 0.000 2.283 660 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.280 660 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.280 660 G C -0.201 174.712 174.900 0.021 0.000 1.029 660 G CA 0.279 45.392 45.100 0.022 0.000 0.840 660 G HN 0.431 nan 8.290 nan 0.000 0.505 661 N N 0.143 118.853 118.700 0.017 0.000 2.645 661 N HA 0.326 5.066 4.740 -0.000 0.000 0.233 661 N C 1.534 177.034 175.510 -0.018 0.000 1.058 661 N CA -0.680 52.379 53.050 0.015 0.000 0.942 661 N CB 0.543 39.055 38.487 0.042 0.000 1.210 661 N HN 0.015 nan 8.380 nan 0.000 0.512 662 L N 3.010 124.229 121.223 -0.006 0.000 2.093 662 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 662 L C 1.454 178.335 176.870 0.018 0.000 1.085 662 L CA 1.493 56.334 54.840 0.000 0.000 0.755 662 L CB -0.716 41.353 42.059 0.016 0.000 0.904 662 L HN 0.440 nan 8.230 nan 0.000 0.435 663 D N -0.225 120.186 120.400 0.019 0.000 2.104 663 D HA -0.196 4.444 4.640 -0.000 0.000 0.194 663 D C 2.231 178.543 176.300 0.020 0.000 0.994 663 D CA 1.533 55.547 54.000 0.023 0.000 0.830 663 D CB -0.172 40.638 40.800 0.017 0.000 0.959 663 D HN 0.330 nan 8.370 nan 0.000 0.452 664 A N 0.646 123.470 122.820 0.007 0.000 1.969 664 A HA 0.035 4.355 4.320 -0.000 0.000 0.218 664 A C 2.229 179.820 177.584 0.012 0.000 1.169 664 A CA 1.806 53.842 52.037 -0.001 0.000 0.635 664 A CB -0.803 18.191 19.000 -0.010 0.000 0.810 664 A HN 0.244 nan 8.150 nan 0.000 0.445 665 A N -0.443 122.375 122.820 -0.003 0.000 1.873 665 A HA 0.004 4.324 4.320 -0.000 0.000 0.215 665 A C 2.103 179.800 177.584 0.188 0.000 1.186 665 A CA 1.659 53.712 52.037 0.026 0.000 0.616 665 A CB -0.601 18.324 19.000 -0.126 0.000 0.823 665 A HN 0.654 nan 8.150 nan 0.000 0.442 666 L N 0.237 121.534 121.223 0.124 0.000 2.046 666 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 666 L C 1.590 178.500 176.870 0.068 0.000 1.077 666 L CA 2.510 57.429 54.840 0.133 0.000 0.747 666 L CB -0.809 41.332 42.059 0.137 0.000 0.896 666 L HN 0.335 nan 8.230 nan 0.000 0.432 667 D N -0.393 120.036 120.400 0.049 0.000 2.116 667 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 667 D C 2.123 178.410 176.300 -0.022 0.000 0.998 667 D CA 1.409 55.417 54.000 0.014 0.000 0.836 667 D CB -0.014 40.787 40.800 0.001 0.000 0.951 667 D HN 0.406 nan 8.370 nan 0.000 0.449 668 E N 0.266 120.467 120.200 0.001 0.000 2.076 668 E HA 0.002 4.352 4.350 -0.000 0.000 0.190 668 E C 2.164 178.634 176.600 -0.217 0.000 0.979 668 E CA 0.754 57.124 56.400 -0.050 0.000 0.807 668 E CB -0.439 29.311 29.700 0.084 0.000 0.761 668 E HN 0.212 nan 8.360 nan 0.000 0.454 669 A N 1.983 124.656 122.820 -0.244 0.000 1.948 669 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 669 A C 2.102 179.170 177.584 -0.861 0.000 1.177 669 A CA 2.011 53.616 52.037 -0.721 0.000 0.636 669 A CB -0.423 18.221 19.000 -0.592 0.000 0.815 669 A HN 0.151 nan 8.150 nan 0.000 0.449 670 K N -0.316 119.858 120.400 -0.376 0.000 2.001 670 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 670 K C 2.140 178.660 176.600 -0.134 0.000 1.048 670 K CA 1.687 57.911 56.287 -0.104 0.000 0.932 670 K CB -0.221 32.318 32.500 0.064 0.000 0.715 670 K HN 0.452 nan 8.250 nan 0.000 0.437 671 K N 0.633 120.945 120.400 -0.147 0.000 2.020 671 K HA -0.190 4.130 4.320 -0.000 0.000 0.212 671 K C 2.054 178.542 176.600 -0.187 0.000 1.050 671 K CA 1.540 57.745 56.287 -0.136 0.000 0.929 671 K CB -0.301 32.117 32.500 -0.137 0.000 0.714 671 K HN -0.039 nan 8.250 nan 0.000 0.443 672 L N 0.989 122.033 121.223 -0.298 0.000 2.083 672 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 672 L C 0.779 177.492 176.870 -0.262 0.000 1.083 672 L CA 1.137 55.788 54.840 -0.314 0.000 0.752 672 L CB -1.157 40.644 42.059 -0.431 0.000 0.899 672 L HN 0.343 nan 8.230 nan 0.000 0.433 673 N N 0.482 118.968 118.700 -0.356 0.000 2.708 673 N HA -0.235 4.505 4.740 -0.000 0.000 0.251 673 N C -0.476 175.006 175.510 -0.046 0.000 1.017 673 N CA 0.920 53.882 53.050 -0.146 0.000 0.742 673 N CB -0.996 37.540 38.487 0.081 0.000 0.943 673 N HN 0.752 nan 8.380 nan 0.000 0.539 674 D N -3.317 116.941 120.400 -0.237 0.000 2.374 674 D HA 0.575 5.215 4.640 -0.000 0.000 0.239 674 D C 0.790 177.096 176.300 0.011 0.000 0.991 674 D CA -0.523 53.443 54.000 -0.056 0.000 0.960 674 D CB 0.843 41.597 40.800 -0.076 0.000 1.284 674 D HN -0.087 nan 8.370 nan 0.000 0.512 675 S N -0.079 115.686 115.700 0.109 0.000 2.355 675 S HA -0.093 4.377 4.470 -0.000 0.000 0.222 675 S C 1.890 176.543 174.600 0.088 0.000 1.031 675 S CA 0.404 58.701 58.200 0.160 0.000 0.993 675 S CB -0.337 62.931 63.200 0.114 0.000 0.859 675 S HN 0.507 nan 8.310 nan 0.000 0.453 676 I N 1.969 122.549 120.570 0.016 0.000 2.315 676 I HA -0.178 3.992 4.170 -0.000 0.000 0.251 676 I C 2.266 178.369 176.117 -0.023 0.000 1.125 676 I CA 1.516 62.816 61.300 0.000 0.000 1.392 676 I CB -1.819 36.163 38.000 -0.030 0.000 1.065 676 I HN 0.304 nan 8.210 nan 0.000 0.424 677 T N -0.959 113.503 114.554 -0.154 0.000 2.851 677 T HA -0.151 4.199 4.350 -0.000 0.000 0.262 677 T C 1.660 176.244 174.700 -0.193 0.000 1.043 677 T CA 0.951 62.829 62.100 -0.370 0.000 1.140 677 T CB -0.278 68.098 68.868 -0.819 0.000 0.872 677 T HN 0.352 nan 8.240 nan 0.000 0.446 678 W N 1.616 122.865 121.300 -0.086 0.000 2.338 678 W HA -0.091 4.569 4.660 -0.000 0.000 0.304 678 W C 2.674 179.213 176.519 0.033 0.000 1.212 678 W CA 0.271 57.603 57.345 -0.022 0.000 1.264 678 W CB 0.019 29.463 29.460 -0.026 0.000 1.142 678 W HN 0.140 nan 8.180 nan 0.000 0.512 679 E N 0.486 120.852 120.200 0.278 0.000 2.106 679 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 679 E C 1.995 178.700 176.600 0.176 0.000 0.984 679 E CA 1.229 57.748 56.400 0.197 0.000 0.806 679 E CB -0.203 29.581 29.700 0.140 0.000 0.750 679 E HN 0.358 nan 8.360 nan 0.000 0.458 680 R N -0.122 120.492 120.500 0.190 0.000 2.092 680 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 680 R C 2.369 178.805 176.300 0.225 0.000 1.119 680 R CA 0.722 56.945 56.100 0.205 0.000 0.970 680 R CB -0.289 30.186 30.300 0.291 0.000 0.864 680 R HN 0.082 nan 8.270 nan 0.000 0.440 681 L N 1.153 122.573 121.223 0.328 0.000 2.093 681 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 681 L C 1.887 178.851 176.870 0.157 0.000 1.085 681 L CA 1.518 56.525 54.840 0.279 0.000 0.755 681 L CB -0.269 42.017 42.059 0.378 0.000 0.904 681 L HN 0.123 nan 8.230 nan 0.000 0.435 682 I N -0.969 119.692 120.570 0.151 0.000 2.163 682 I HA -0.336 3.834 4.170 -0.000 0.000 0.243 682 I C 2.482 178.630 176.117 0.052 0.000 1.085 682 I CA 1.187 62.520 61.300 0.055 0.000 1.347 682 I CB -0.214 37.836 38.000 0.085 0.000 1.044 682 I HN 0.331 nan 8.210 nan 0.000 0.408 683 Q N 0.539 120.386 119.800 0.078 0.000 2.084 683 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 683 Q C 1.970 177.991 176.000 0.034 0.000 0.978 683 Q CA 1.683 57.520 55.803 0.057 0.000 0.844 683 Q CB -0.160 28.614 28.738 0.059 0.000 0.898 683 Q HN 0.344 nan 8.270 nan 0.000 0.426 684 E N -0.575 119.644 120.200 0.031 0.000 2.107 684 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 684 E C 1.611 178.218 176.600 0.011 0.000 0.982 684 E CA 1.193 57.597 56.400 0.006 0.000 0.809 684 E CB -0.344 29.342 29.700 -0.023 0.000 0.756 684 E HN 0.329 nan 8.360 nan 0.000 0.459 685 A N 0.385 123.217 122.820 0.019 0.000 1.858 685 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 685 A C 2.033 179.627 177.584 0.017 0.000 1.190 685 A CA 1.398 53.444 52.037 0.013 0.000 0.617 685 A CB -0.777 18.218 19.000 -0.008 0.000 0.827 685 A HN 0.333 nan 8.150 nan 0.000 0.443 686 L N -0.285 120.947 121.223 0.015 0.000 2.131 686 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 686 L C 2.876 179.754 176.870 0.012 0.000 1.092 686 L CA 1.672 56.528 54.840 0.026 0.000 0.759 686 L CB -1.205 40.882 42.059 0.046 0.000 0.903 686 L HN 0.434 nan 8.230 nan 0.000 0.435 687 A N -1.578 121.247 122.820 0.008 0.000 2.015 687 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 687 A C 2.053 179.633 177.584 -0.006 0.000 1.163 687 A CA 1.228 53.261 52.037 -0.006 0.000 0.646 687 A CB -0.297 18.701 19.000 -0.003 0.000 0.806 687 A HN 0.564 nan 8.150 nan 0.000 0.448 688 Q N -1.814 117.995 119.800 0.015 0.000 2.247 688 Q HA 0.290 4.630 4.340 -0.000 0.000 0.204 688 Q C 0.890 176.936 176.000 0.076 0.000 0.872 688 Q CA 0.246 56.072 55.803 0.037 0.000 0.951 688 Q CB 0.424 29.187 28.738 0.042 0.000 1.099 688 Q HN 0.812 nan 8.270 nan 0.000 0.501 689 G N 2.344 111.180 108.800 0.059 0.000 2.160 689 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.251 689 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.251 689 G C -0.007 174.985 174.900 0.155 0.000 1.008 689 G CA 0.188 45.362 45.100 0.124 0.000 0.724 689 G HN 0.321 nan 8.290 nan 0.000 0.514 690 N N 0.800 119.555 118.700 0.092 0.000 2.663 690 N HA 0.513 5.253 4.740 -0.000 0.000 0.250 690 N C 1.566 177.104 175.510 0.047 0.000 1.129 690 N CA 0.680 53.773 53.050 0.072 0.000 0.995 690 N CB 0.422 38.938 38.487 0.047 0.000 1.324 690 N HN 0.447 nan 8.380 nan 0.000 0.512 691 A N 2.251 125.114 122.820 0.071 0.000 1.898 691 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 691 A C 2.278 179.879 177.584 0.028 0.000 1.181 691 A CA 1.648 53.719 52.037 0.057 0.000 0.620 691 A CB -0.664 18.395 19.000 0.099 0.000 0.819 691 A HN 0.616 nan 8.150 nan 0.000 0.442 692 S N -0.508 115.217 115.700 0.042 0.000 2.380 692 S HA -0.241 4.229 4.470 -0.000 0.000 0.229 692 S C 1.957 176.555 174.600 -0.004 0.000 1.050 692 S CA 1.996 60.215 58.200 0.032 0.000 1.100 692 S CB -0.522 62.697 63.200 0.032 0.000 0.984 692 S HN 0.557 nan 8.310 nan 0.000 0.434 693 L N 1.748 122.964 121.223 -0.013 0.000 2.046 693 L HA 0.106 4.446 4.340 -0.000 0.000 0.208 693 L C 2.559 179.355 176.870 -0.122 0.000 1.077 693 L CA 2.231 57.051 54.840 -0.033 0.000 0.747 693 L CB -1.372 40.686 42.059 -0.001 0.000 0.896 693 L HN 0.367 nan 8.230 nan 0.000 0.432 694 A N -0.762 121.945 122.820 -0.188 0.000 1.908 694 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 694 A C 2.308 179.522 177.584 -0.616 0.000 1.181 694 A CA 1.829 53.576 52.037 -0.482 0.000 0.627 694 A CB -0.746 17.988 19.000 -0.442 0.000 0.818 694 A HN 0.658 nan 8.150 nan 0.000 0.445 695 E N -0.890 119.165 120.200 -0.241 0.000 2.031 695 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 695 E C 2.048 178.604 176.600 -0.075 0.000 0.994 695 E CA 1.524 57.885 56.400 -0.064 0.000 0.800 695 E CB -0.275 29.471 29.700 0.075 0.000 0.752 695 E HN 0.468 nan 8.360 nan 0.000 0.447 696 M N 0.996 120.545 119.600 -0.085 0.000 2.106 696 M HA -0.191 4.289 4.480 -0.000 0.000 0.259 696 M C 2.101 178.287 176.300 -0.190 0.000 1.068 696 M CA 1.562 56.807 55.300 -0.093 0.000 1.100 696 M CB -0.502 32.063 32.600 -0.058 0.000 1.351 696 M HN 0.291 nan 8.290 nan 0.000 0.404 697 I N -1.094 119.325 120.570 -0.251 0.000 2.163 697 I HA -0.364 3.806 4.170 -0.000 0.000 0.240 697 I C 2.212 178.147 176.117 -0.303 0.000 1.081 697 I CA 1.423 62.502 61.300 -0.369 0.000 1.353 697 I CB -0.771 37.061 38.000 -0.279 0.000 1.054 697 I HN 0.268 nan 8.210 nan 0.000 0.407 698 Y N 0.973 121.141 120.300 -0.219 0.000 2.256 698 Y HA -0.314 4.236 4.550 -0.000 0.000 0.288 698 Y C 2.799 178.516 175.900 -0.305 0.000 1.155 698 Y CA 0.684 58.644 58.100 -0.234 0.000 1.203 698 Y CB -0.265 38.094 38.460 -0.167 0.000 0.980 698 Y HN 0.308 nan 8.280 nan 0.000 0.530 699 Q N -0.357 119.380 119.800 -0.105 0.000 2.016 699 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 699 Q C 2.406 178.173 176.000 -0.388 0.000 0.978 699 Q CA 2.186 57.885 55.803 -0.174 0.000 0.833 699 Q CB -0.413 28.278 28.738 -0.077 0.000 0.895 699 Q HN 0.530 nan 8.270 nan 0.000 0.427 700 T N -1.419 112.885 114.554 -0.416 0.000 2.915 700 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 700 T C 1.566 175.883 174.700 -0.637 0.000 1.071 700 T CA 0.934 62.718 62.100 -0.528 0.000 1.132 700 T CB -0.033 68.524 68.868 -0.518 0.000 0.878 700 T HN 0.202 nan 8.240 nan 0.000 0.479 701 Q N -0.024 119.452 119.800 -0.540 0.000 2.320 701 Q HA 0.076 4.416 4.340 -0.000 0.000 0.201 701 Q C -0.364 175.441 176.000 -0.326 0.000 0.910 701 Q CA -0.187 55.386 55.803 -0.384 0.000 0.946 701 Q CB 0.031 28.603 28.738 -0.277 0.000 1.062 701 Q HN 0.679 nan 8.270 nan 0.000 0.503 702 H N -0.672 118.165 119.070 -0.388 0.000 2.713 702 H HA -0.109 4.447 4.556 -0.000 0.000 0.311 702 H C -0.664 174.043 175.328 -1.034 0.000 1.175 702 H CA 0.832 56.415 56.048 -0.775 0.000 1.143 702 H CB -2.004 27.495 29.762 -0.438 0.000 1.434 702 H HN 0.087 nan 8.280 nan 0.000 0.418 703 S N 0.727 116.040 115.700 -0.645 0.000 3.315 703 S HA 0.213 4.683 4.470 -0.000 0.000 0.195 703 S C 1.272 175.616 174.600 -0.428 0.000 1.394 703 S CA -0.664 57.257 58.200 -0.466 0.000 0.983 703 S CB -0.446 62.550 63.200 -0.340 0.000 1.370 703 S HN 0.258 nan 8.310 nan 0.000 0.491 704 F N 1.358 121.288 119.950 -0.034 0.000 2.126 704 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 704 F C 2.050 177.819 175.800 -0.051 0.000 1.096 704 F CA 0.922 58.907 58.000 -0.024 0.000 1.255 704 F CB -0.345 38.655 39.000 0.001 0.000 0.997 704 F HN 0.300 nan 8.300 nan 0.000 0.479 705 D N 0.425 120.880 120.400 0.092 0.000 2.144 705 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 705 D C 2.021 178.312 176.300 -0.015 0.000 0.984 705 D CA 1.089 55.119 54.000 0.050 0.000 0.834 705 D CB -0.358 40.457 40.800 0.024 0.000 0.955 705 D HN 0.281 nan 8.370 nan 0.000 0.465 706 K N 0.137 120.412 120.400 -0.208 0.000 2.097 706 K HA -0.030 4.290 4.320 -0.000 0.000 0.206 706 K C 2.255 178.651 176.600 -0.341 0.000 1.049 706 K CA 0.517 56.542 56.287 -0.437 0.000 0.933 706 K CB -0.076 31.772 32.500 -1.088 0.000 0.717 706 K HN 0.146 nan 8.250 nan 0.000 0.442 707 L N 0.608 121.660 121.223 -0.284 0.000 2.056 707 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 707 L C 2.394 178.977 176.870 -0.479 0.000 1.078 707 L CA 1.014 55.640 54.840 -0.356 0.000 0.749 707 L CB -0.346 41.591 42.059 -0.203 0.000 0.901 707 L HN 0.101 nan 8.230 nan 0.000 0.433 708 S N -0.224 115.442 115.700 -0.058 0.000 2.359 708 S HA -0.220 4.250 4.470 -0.000 0.000 0.224 708 S C 1.796 176.534 174.600 0.230 0.000 1.035 708 S CA 1.544 59.858 58.200 0.190 0.000 1.018 708 S CB -0.433 62.947 63.200 0.300 0.000 0.876 708 S HN 0.371 nan 8.310 nan 0.000 0.448 709 F N 2.080 122.094 119.950 0.107 0.000 2.134 709 F HA -0.064 4.463 4.527 -0.000 0.000 0.299 709 F C 1.918 177.663 175.800 -0.091 0.000 1.097 709 F CA 0.896 58.898 58.000 0.002 0.000 1.264 709 F CB -0.478 38.542 39.000 0.033 0.000 1.001 709 F HN 0.129 nan 8.300 nan 0.000 0.479 710 L N -0.127 121.058 121.223 -0.062 0.000 2.042 710 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 710 L C 2.107 178.917 176.870 -0.101 0.000 1.076 710 L CA 1.969 56.749 54.840 -0.101 0.000 0.749 710 L CB -1.167 40.863 42.059 -0.048 0.000 0.893 710 L HN 0.330 nan 8.230 nan 0.000 0.432 711 Y N -1.944 118.340 120.300 -0.026 0.000 2.352 711 Y HA -0.234 4.316 4.550 -0.000 0.000 0.292 711 Y C 2.293 178.119 175.900 -0.124 0.000 1.136 711 Y CA 0.421 58.500 58.100 -0.034 0.000 1.227 711 Y CB -0.057 38.422 38.460 0.033 0.000 0.991 711 Y HN 0.329 nan 8.280 nan 0.000 0.545 712 L N 0.414 121.553 121.223 -0.141 0.000 2.007 712 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 712 L C 2.336 179.020 176.870 -0.309 0.000 1.073 712 L CA 1.684 56.329 54.840 -0.325 0.000 0.744 712 L CB -1.031 40.542 42.059 -0.810 0.000 0.898 712 L HN 0.124 nan 8.230 nan 0.000 0.435 713 V N -4.267 115.376 119.914 -0.452 0.000 2.970 713 V HA -0.085 4.035 4.120 -0.000 0.000 0.260 713 V C 1.943 177.971 176.094 -0.110 0.000 1.100 713 V CA 1.936 64.053 62.300 -0.305 0.000 1.122 713 V CB -1.289 30.302 31.823 -0.387 0.000 0.721 713 V HN 0.550 nan 8.190 nan 0.000 0.483 714 T N 0.156 114.674 114.554 -0.059 0.000 3.037 714 T HA 0.374 4.724 4.350 -0.000 0.000 0.251 714 T C 1.436 176.152 174.700 0.027 0.000 1.079 714 T CA 0.977 63.096 62.100 0.032 0.000 1.067 714 T CB -0.030 68.901 68.868 0.105 0.000 0.948 714 T HN 1.158 nan 8.240 nan 0.000 0.496 715 G N 2.171 110.973 108.800 0.004 0.000 2.143 715 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.248 715 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.248 715 G C -0.026 174.873 174.900 -0.001 0.000 0.991 715 G CA 0.131 45.230 45.100 -0.000 0.000 0.689 715 G HN 0.486 nan 8.290 nan 0.000 0.522 716 D N 0.848 121.254 120.400 0.011 0.000 2.517 716 D HA 0.392 5.032 4.640 -0.000 0.000 0.220 716 D C 1.821 178.066 176.300 -0.092 0.000 1.158 716 D CA -0.002 53.955 54.000 -0.071 0.000 0.992 716 D CB 0.622 41.316 40.800 -0.177 0.000 1.058 716 D HN 0.091 nan 8.370 nan 0.000 0.516 717 V N 3.268 123.153 119.914 -0.049 0.000 2.490 717 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 717 V C 2.341 178.400 176.094 -0.059 0.000 1.061 717 V CA 1.391 63.674 62.300 -0.028 0.000 1.064 717 V CB -0.593 31.223 31.823 -0.012 0.000 0.670 717 V HN 0.594 nan 8.190 nan 0.000 0.461 718 N N 0.285 118.929 118.700 -0.093 0.000 2.080 718 N HA -0.201 4.539 4.740 -0.000 0.000 0.189 718 N C 1.931 177.350 175.510 -0.152 0.000 1.036 718 N CA 1.313 54.302 53.050 -0.101 0.000 0.846 718 N CB -0.018 38.411 38.487 -0.097 0.000 1.015 718 N HN 0.453 nan 8.380 nan 0.000 0.423 719 K N 0.405 120.624 120.400 -0.302 0.000 2.211 719 K HA -0.117 4.203 4.320 -0.000 0.000 0.203 719 K C 1.957 178.372 176.600 -0.307 0.000 1.050 719 K CA 0.487 56.481 56.287 -0.488 0.000 0.945 719 K CB -0.108 31.679 32.500 -1.188 0.000 0.732 719 K HN 0.171 nan 8.250 nan 0.000 0.451 720 L N 0.887 122.015 121.223 -0.158 0.000 2.083 720 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 720 L C 2.220 179.136 176.870 0.077 0.000 1.083 720 L CA 1.629 56.544 54.840 0.124 0.000 0.752 720 L CB -0.662 41.483 42.059 0.145 0.000 0.899 720 L HN -0.012 nan 8.230 nan 0.000 0.433 721 S N -0.726 114.978 115.700 0.007 0.000 2.368 721 S HA -0.207 4.263 4.470 -0.000 0.000 0.225 721 S C 1.988 176.587 174.600 -0.001 0.000 1.030 721 S CA 1.503 59.703 58.200 -0.000 0.000 0.999 721 S CB -0.140 63.048 63.200 -0.019 0.000 0.844 721 S HN 0.528 nan 8.310 nan 0.000 0.459 722 K N 0.267 120.663 120.400 -0.006 0.000 2.097 722 K HA -0.025 4.295 4.320 -0.000 0.000 0.206 722 K C 2.124 178.742 176.600 0.030 0.000 1.049 722 K CA 1.088 57.378 56.287 0.005 0.000 0.933 722 K CB -0.196 32.307 32.500 0.006 0.000 0.717 722 K HN 0.331 nan 8.250 nan 0.000 0.442 723 M N 0.842 120.496 119.600 0.090 0.000 2.159 723 M HA -0.173 4.307 4.480 -0.000 0.000 0.263 723 M C 2.227 178.531 176.300 0.006 0.000 1.063 723 M CA 1.618 56.983 55.300 0.109 0.000 1.110 723 M CB -0.720 32.012 32.600 0.220 0.000 1.374 723 M HN 0.102 nan 8.290 nan 0.000 0.411 724 Q N 0.921 120.718 119.800 -0.005 0.000 2.046 724 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 724 Q C 1.675 177.623 176.000 -0.086 0.000 0.975 724 Q CA 1.671 57.442 55.803 -0.054 0.000 0.836 724 Q CB -0.246 28.467 28.738 -0.041 0.000 0.896 724 Q HN 0.456 nan 8.270 nan 0.000 0.428 725 N N 0.118 118.776 118.700 -0.069 0.000 2.120 725 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 725 N C 1.636 177.071 175.510 -0.124 0.000 1.024 725 N CA 1.286 54.286 53.050 -0.083 0.000 0.852 725 N CB -0.261 38.191 38.487 -0.059 0.000 1.003 725 N HN 0.279 nan 8.380 nan 0.000 0.424 726 I N 1.638 122.123 120.570 -0.141 0.000 2.127 726 I HA -0.221 3.949 4.170 -0.000 0.000 0.241 726 I C 2.375 178.312 176.117 -0.300 0.000 1.075 726 I CA 0.956 62.110 61.300 -0.243 0.000 1.334 726 I CB -1.434 36.374 38.000 -0.319 0.000 1.040 726 I HN 0.038 nan 8.210 nan 0.000 0.405 727 A N 0.102 122.765 122.820 -0.262 0.000 1.978 727 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 727 A C 2.235 179.662 177.584 -0.262 0.000 1.170 727 A CA 1.633 53.514 52.037 -0.260 0.000 0.636 727 A CB -0.618 18.262 19.000 -0.199 0.000 0.810 727 A HN 0.574 nan 8.150 nan 0.000 0.448 728 Q N -1.192 118.479 119.800 -0.214 0.000 2.083 728 Q HA -0.091 4.249 4.340 -0.000 0.000 0.198 728 Q C 2.090 177.974 176.000 -0.193 0.000 0.969 728 Q CA 1.772 57.454 55.803 -0.201 0.000 0.838 728 Q CB -0.308 28.348 28.738 -0.137 0.000 0.900 728 Q HN 0.653 nan 8.270 nan 0.000 0.436 729 T N 0.804 115.253 114.554 -0.174 0.000 2.867 729 T HA -0.048 4.302 4.350 -0.000 0.000 0.268 729 T C 1.470 176.067 174.700 -0.172 0.000 1.057 729 T CA 0.917 62.926 62.100 -0.151 0.000 1.136 729 T CB -0.023 68.765 68.868 -0.133 0.000 0.874 729 T HN 0.225 nan 8.240 nan 0.000 0.466 730 R N 1.295 121.662 120.500 -0.222 0.000 2.334 730 R HA 0.117 4.457 4.340 -0.000 0.000 0.216 730 R C 0.515 176.675 176.300 -0.232 0.000 0.905 730 R CA 0.365 56.336 56.100 -0.215 0.000 1.064 730 R CB -0.131 30.010 30.300 -0.265 0.000 1.046 730 R HN 0.644 nan 8.270 nan 0.000 0.508 731 E N 1.087 121.110 120.200 -0.297 0.000 2.360 731 E HA -0.230 4.120 4.350 -0.000 0.000 0.238 731 E C -0.908 175.355 176.600 -0.561 0.000 1.186 731 E CA 0.617 56.738 56.400 -0.464 0.000 0.719 731 E CB -1.658 27.815 29.700 -0.378 0.000 1.236 731 E HN 0.125 nan 8.360 nan 0.000 0.386 732 D N -0.046 120.117 120.400 -0.396 0.000 2.393 732 D HA 0.131 4.771 4.640 -0.000 0.000 0.232 732 D C 0.287 176.420 176.300 -0.278 0.000 1.192 732 D CA -0.449 53.395 54.000 -0.259 0.000 0.882 732 D CB -0.052 40.664 40.800 -0.139 0.000 1.038 732 D HN 0.238 nan 8.370 nan 0.000 0.499 733 F N 1.767 121.674 119.950 -0.073 0.000 2.333 733 F HA -0.028 4.499 4.527 -0.000 0.000 0.300 733 F C 2.502 178.231 175.800 -0.118 0.000 1.083 733 F CA 0.849 58.792 58.000 -0.096 0.000 1.395 733 F CB 0.137 39.101 39.000 -0.060 0.000 1.056 733 F HN 0.479 nan 8.300 nan 0.000 0.529 734 G N -1.096 107.745 108.800 0.068 0.000 2.394 734 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.215 734 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.215 734 G C 1.804 176.661 174.900 -0.072 0.000 1.165 734 G CA 0.925 46.033 45.100 0.012 0.000 0.784 734 G HN 0.305 nan 8.290 nan 0.000 0.535 735 S N 0.277 115.926 115.700 -0.085 0.000 2.395 735 S HA 0.034 4.504 4.470 -0.000 0.000 0.225 735 S C 2.396 176.885 174.600 -0.185 0.000 1.027 735 S CA 0.859 58.990 58.200 -0.114 0.000 0.965 735 S CB -0.190 62.963 63.200 -0.079 0.000 0.812 735 S HN 0.316 nan 8.310 nan 0.000 0.482 736 M N 0.512 119.993 119.600 -0.198 0.000 2.117 736 M HA -0.102 4.378 4.480 -0.000 0.000 0.262 736 M C 2.103 178.211 176.300 -0.319 0.000 1.065 736 M CA 1.244 56.411 55.300 -0.222 0.000 1.114 736 M CB -0.449 32.033 32.600 -0.197 0.000 1.361 736 M HN 0.233 nan 8.290 nan 0.000 0.408 737 L N 0.407 121.403 121.223 -0.378 0.000 2.017 737 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 737 L C 2.253 178.486 176.870 -1.062 0.000 1.073 737 L CA 1.537 55.973 54.840 -0.673 0.000 0.745 737 L CB -0.833 40.901 42.059 -0.540 0.000 0.894 737 L HN 0.214 nan 8.230 nan 0.000 0.432 738 L N -0.084 120.708 121.223 -0.717 0.000 1.990 738 L HA -0.287 4.053 4.340 -0.000 0.000 0.213 738 L C 2.106 178.546 176.870 -0.717 0.000 1.072 738 L CA 2.196 56.627 54.840 -0.683 0.000 0.755 738 L CB -1.033 40.824 42.059 -0.337 0.000 0.889 738 L HN 0.452 nan 8.230 nan 0.000 0.432 739 N N -1.962 116.480 118.700 -0.429 0.000 2.272 739 N HA -0.191 4.549 4.740 -0.000 0.000 0.185 739 N C 1.527 176.930 175.510 -0.178 0.000 1.014 739 N CA 1.271 54.192 53.050 -0.215 0.000 0.870 739 N CB -0.166 38.267 38.487 -0.091 0.000 0.975 739 N HN 0.412 nan 8.380 nan 0.000 0.433 740 T N 0.065 114.416 114.554 -0.338 0.000 2.951 740 T HA -0.006 4.344 4.350 -0.000 0.000 0.268 740 T C 1.106 175.764 174.700 -0.071 0.000 1.073 740 T CA 0.766 62.724 62.100 -0.236 0.000 1.134 740 T CB -0.072 68.583 68.868 -0.355 0.000 0.884 740 T HN 0.143 nan 8.240 nan 0.000 0.479 741 F N -0.273 119.623 119.950 -0.089 0.000 2.293 741 F HA 0.199 4.726 4.527 -0.000 0.000 0.297 741 F C 1.828 177.754 175.800 0.211 0.000 1.089 741 F CA -0.083 57.922 58.000 0.008 0.000 1.377 741 F CB -0.951 38.010 39.000 -0.065 0.000 1.051 741 F HN 0.371 nan 8.300 nan 0.000 0.511 742 Y N 0.311 120.731 120.300 0.200 0.000 2.365 742 Y HA -0.113 4.437 4.550 -0.000 0.000 0.293 742 Y C 1.704 177.657 175.900 0.089 0.000 1.119 742 Y CA 0.573 58.753 58.100 0.133 0.000 1.203 742 Y CB -0.200 38.327 38.460 0.111 0.000 1.026 742 Y HN 0.142 nan 8.280 nan 0.000 0.549 743 N N -0.424 118.408 118.700 0.219 0.000 2.236 743 N HA -0.051 4.689 4.740 -0.000 0.000 0.196 743 N C -0.011 175.565 175.510 0.110 0.000 1.114 743 N CA 0.405 53.534 53.050 0.131 0.000 0.859 743 N CB -0.493 38.044 38.487 0.084 0.000 0.982 743 N HN 0.034 nan 8.380 nan 0.000 0.493 744 N N -0.242 118.543 118.700 0.142 0.000 2.716 744 N HA -0.237 4.503 4.740 -0.000 0.000 0.250 744 N C -1.224 174.343 175.510 0.094 0.000 1.033 744 N CA 0.838 53.970 53.050 0.135 0.000 0.727 744 N CB -1.481 37.085 38.487 0.130 0.000 0.950 744 N HN 0.408 nan 8.380 nan 0.000 0.541 745 S N -0.620 115.121 115.700 0.068 0.000 2.473 745 S HA 0.281 4.751 4.470 -0.000 0.000 0.312 745 S C 1.632 176.263 174.600 0.052 0.000 1.087 745 S CA 0.089 58.318 58.200 0.049 0.000 1.077 745 S CB 0.209 63.425 63.200 0.026 0.000 1.065 745 S HN 0.386 nan 8.310 nan 0.000 0.510 746 T N 3.022 117.620 114.554 0.074 0.000 2.867 746 T HA -0.025 4.325 4.350 -0.000 0.000 0.268 746 T C 1.566 176.320 174.700 0.089 0.000 1.057 746 T CA 0.763 62.918 62.100 0.091 0.000 1.136 746 T CB -0.204 68.725 68.868 0.103 0.000 0.874 746 T HN 0.601 nan 8.240 nan 0.000 0.466 747 K N 0.981 121.425 120.400 0.075 0.000 2.057 747 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 747 K C 2.557 179.203 176.600 0.077 0.000 1.050 747 K CA 1.420 57.758 56.287 0.085 0.000 0.935 747 K CB -0.117 32.420 32.500 0.060 0.000 0.715 747 K HN 0.502 nan 8.250 nan 0.000 0.439 748 E N 0.592 120.815 120.200 0.039 0.000 2.023 748 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 748 E C 2.164 178.754 176.600 -0.017 0.000 1.003 748 E CA 1.167 57.572 56.400 0.008 0.000 0.809 748 E CB -0.022 29.665 29.700 -0.022 0.000 0.755 748 E HN 0.160 nan 8.360 nan 0.000 0.449 749 R N 0.397 120.867 120.500 -0.051 0.000 2.119 749 R HA -0.195 4.145 4.340 -0.000 0.000 0.246 749 R C 2.477 178.731 176.300 -0.076 0.000 1.146 749 R CA 1.747 57.756 56.100 -0.151 0.000 0.962 749 R CB -0.362 29.879 30.300 -0.099 0.000 0.863 749 R HN 0.029 nan 8.270 nan 0.000 0.442 750 S N -0.401 115.362 115.700 0.105 0.000 2.370 750 S HA -0.114 4.356 4.470 -0.000 0.000 0.226 750 S C 1.862 176.562 174.600 0.166 0.000 1.033 750 S CA 1.750 60.070 58.200 0.199 0.000 1.011 750 S CB -0.104 63.278 63.200 0.304 0.000 0.852 750 S HN 0.483 nan 8.310 nan 0.000 0.457 751 S N 1.535 117.348 115.700 0.189 0.000 2.368 751 S HA 0.010 4.480 4.470 -0.000 0.000 0.224 751 S C 1.809 176.478 174.600 0.115 0.000 1.029 751 S CA 1.027 59.346 58.200 0.198 0.000 0.988 751 S CB -0.343 62.950 63.200 0.155 0.000 0.838 751 S HN 0.444 nan 8.310 nan 0.000 0.462 752 I N 1.058 121.648 120.570 0.033 0.000 2.151 752 I HA -0.177 3.993 4.170 -0.000 0.000 0.243 752 I C 2.027 178.152 176.117 0.012 0.000 1.080 752 I CA 1.572 62.886 61.300 0.022 0.000 1.339 752 I CB -1.420 36.486 38.000 -0.156 0.000 1.039 752 I HN 0.203 nan 8.210 nan 0.000 0.409 753 F N 1.373 121.293 119.950 -0.049 0.000 2.102 753 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 753 F C 2.686 178.372 175.800 -0.190 0.000 1.105 753 F CA 1.218 59.136 58.000 -0.137 0.000 1.239 753 F CB -1.225 37.679 39.000 -0.160 0.000 0.991 753 F HN 0.035 nan 8.300 nan 0.000 0.474 754 A N 0.101 122.931 122.820 0.016 0.000 1.851 754 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 754 A C 2.113 179.698 177.584 0.003 0.000 1.195 754 A CA 1.969 53.986 52.037 -0.033 0.000 0.622 754 A CB -0.993 18.060 19.000 0.088 0.000 0.831 754 A HN 0.454 nan 8.150 nan 0.000 0.444 755 E N -0.788 119.442 120.200 0.051 0.000 2.265 755 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 755 E C 1.790 178.284 176.600 -0.177 0.000 0.996 755 E CA 0.536 56.970 56.400 0.056 0.000 0.832 755 E CB -0.292 29.532 29.700 0.206 0.000 0.756 755 E HN 0.631 nan 8.360 nan 0.000 0.491 756 G N -0.074 108.475 108.800 -0.418 0.000 2.813 756 G HA2 0.095 4.055 3.960 -0.000 0.000 0.209 756 G HA3 0.095 4.055 3.960 -0.000 0.000 0.209 756 G C 1.078 175.706 174.900 -0.453 0.000 1.150 756 G CA 0.343 44.866 45.100 -0.962 0.000 0.785 756 G HN 0.402 nan 8.290 nan 0.000 0.535 757 G N -1.140 107.523 108.800 -0.228 0.000 2.179 757 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.220 757 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.220 757 G C 0.373 175.209 174.900 -0.106 0.000 0.990 757 G CA 0.416 45.433 45.100 -0.138 0.000 0.646 757 G HN 0.962 nan 8.290 nan 0.000 0.517 758 S N 0.535 116.170 115.700 -0.107 0.000 2.528 758 S HA 0.590 5.060 4.470 -0.000 0.000 0.303 758 S C 1.349 175.845 174.600 -0.174 0.000 1.123 758 S CA -0.608 57.514 58.200 -0.131 0.000 1.138 758 S CB 0.496 63.598 63.200 -0.163 0.000 0.984 758 S HN 0.240 nan 8.310 nan 0.000 0.474 759 L N 6.534 127.670 121.223 -0.145 0.000 2.156 759 L HA 0.220 4.560 4.340 -0.000 0.000 0.208 759 L C -0.975 175.796 176.870 -0.166 0.000 1.095 759 L CA 1.032 55.771 54.840 -0.168 0.000 0.770 759 L CB -1.482 40.551 42.059 -0.043 0.000 0.914 759 L HN 0.434 nan 8.230 nan 0.000 0.439 760 P HA -0.159 nan 4.420 nan 0.000 0.215 760 P C 1.894 179.114 177.300 -0.133 0.000 1.157 760 P CA 1.032 64.075 63.100 -0.095 0.000 0.868 760 P CB 0.138 31.770 31.700 -0.113 0.000 0.788 761 L N -0.659 120.358 121.223 -0.343 0.000 2.056 761 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 761 L C 2.387 178.977 176.870 -0.467 0.000 1.078 761 L CA 1.817 56.282 54.840 -0.625 0.000 0.749 761 L CB -2.085 39.125 42.059 -1.415 0.000 0.901 761 L HN -0.100 nan 8.230 nan 0.000 0.433 762 A N -1.350 121.222 122.820 -0.413 0.000 1.892 762 A HA -0.324 3.996 4.320 -0.000 0.000 0.218 762 A C 2.319 179.692 177.584 -0.352 0.000 1.188 762 A CA 1.984 53.717 52.037 -0.508 0.000 0.631 762 A CB -1.072 17.127 19.000 -1.336 0.000 0.822 762 A HN 0.488 nan 8.150 nan 0.000 0.447 763 Y N 0.591 120.706 120.300 -0.308 0.000 2.070 763 Y HA -0.142 4.408 4.550 -0.000 0.000 0.280 763 Y C 2.733 178.656 175.900 0.038 0.000 1.148 763 Y CA 1.613 59.733 58.100 0.033 0.000 1.125 763 Y CB -0.893 37.581 38.460 0.024 0.000 0.975 763 Y HN 0.320 nan 8.280 nan 0.000 0.492 764 A N -0.300 122.472 122.820 -0.080 0.000 1.940 764 A HA -0.267 4.053 4.320 -0.000 0.000 0.221 764 A C 2.349 179.865 177.584 -0.113 0.000 1.190 764 A CA 2.768 54.728 52.037 -0.129 0.000 0.647 764 A CB -1.522 17.444 19.000 -0.056 0.000 0.821 764 A HN 0.409 nan 8.150 nan 0.000 0.457 765 V N -0.539 119.357 119.914 -0.030 0.000 2.307 765 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 765 V C 3.043 179.160 176.094 0.038 0.000 1.045 765 V CA 1.946 64.282 62.300 0.060 0.000 1.024 765 V CB -1.308 30.624 31.823 0.181 0.000 0.651 765 V HN 0.649 nan 8.190 nan 0.000 0.449 766 A N -0.654 122.196 122.820 0.050 0.000 1.902 766 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 766 A C 2.323 179.868 177.584 -0.065 0.000 1.181 766 A CA 1.647 53.721 52.037 0.062 0.000 0.623 766 A CB -0.439 18.682 19.000 0.202 0.000 0.818 766 A HN 0.340 nan 8.150 nan 0.000 0.443 767 K N -0.149 120.103 120.400 -0.246 0.000 2.057 767 K HA -0.023 4.297 4.320 -0.000 0.000 0.207 767 K C 2.237 178.761 176.600 -0.126 0.000 1.049 767 K CA 1.342 57.458 56.287 -0.285 0.000 0.931 767 K CB -0.655 31.483 32.500 -0.605 0.000 0.714 767 K HN 0.426 nan 8.250 nan 0.000 0.440 768 A N 1.533 124.299 122.820 -0.090 0.000 1.930 768 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 768 A C 1.565 179.157 177.584 0.014 0.000 1.175 768 A CA 1.354 53.380 52.037 -0.017 0.000 0.627 768 A CB -0.256 18.751 19.000 0.011 0.000 0.815 768 A HN 0.311 nan 8.150 nan 0.000 0.443 769 N N -0.515 118.195 118.700 0.018 0.000 2.313 769 N HA 0.161 4.901 4.740 -0.000 0.000 0.207 769 N C 0.865 176.386 175.510 0.018 0.000 1.141 769 N CA 0.769 53.838 53.050 0.032 0.000 0.830 769 N CB 0.378 38.896 38.487 0.052 0.000 1.008 769 N HN 0.592 nan 8.380 nan 0.000 0.481 770 G N 1.827 110.628 108.800 0.002 0.000 2.198 770 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 770 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 770 G C -0.171 174.731 174.900 0.003 0.000 1.025 770 G CA 0.172 45.272 45.100 0.000 0.000 0.769 770 G HN 0.366 nan 8.290 nan 0.000 0.507 771 D N 0.432 120.835 120.400 0.005 0.000 2.564 771 D HA 0.296 4.936 4.640 -0.000 0.000 0.226 771 D C 1.591 177.892 176.300 0.001 0.000 1.149 771 D CA -0.494 53.512 54.000 0.010 0.000 0.994 771 D CB 0.270 41.090 40.800 0.033 0.000 1.029 771 D HN 0.322 nan 8.370 nan 0.000 0.517 772 E N 1.398 121.598 120.200 -0.000 0.000 2.153 772 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 772 E C 1.781 178.383 176.600 0.003 0.000 0.988 772 E CA 0.718 57.123 56.400 0.009 0.000 0.811 772 E CB -0.106 29.602 29.700 0.013 0.000 0.746 772 E HN 0.559 nan 8.360 nan 0.000 0.466 773 A N 1.740 124.550 122.820 -0.016 0.000 1.865 773 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 773 A C 2.470 179.999 177.584 -0.092 0.000 1.191 773 A CA 2.368 54.381 52.037 -0.040 0.000 0.623 773 A CB -0.754 18.221 19.000 -0.042 0.000 0.826 773 A HN 0.287 nan 8.150 nan 0.000 0.444 774 A N -0.271 122.478 122.820 -0.118 0.000 1.877 774 A HA 0.166 4.486 4.320 -0.000 0.000 0.216 774 A C 2.541 179.964 177.584 -0.268 0.000 1.186 774 A CA 2.218 54.078 52.037 -0.296 0.000 0.620 774 A CB -1.163 17.731 19.000 -0.176 0.000 0.822 774 A HN 1.169 nan 8.150 nan 0.000 0.443 775 A N 0.485 123.317 122.820 0.020 0.000 1.917 775 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 775 A C 2.534 180.303 177.584 0.309 0.000 1.182 775 A CA 2.827 54.996 52.037 0.220 0.000 0.633 775 A CB -1.075 17.960 19.000 0.057 0.000 0.819 775 A HN 1.019 nan 8.150 nan 0.000 0.448 776 S N -0.118 115.661 115.700 0.131 0.000 2.387 776 S HA 0.147 4.617 4.470 -0.000 0.000 0.226 776 S C 2.124 176.747 174.600 0.038 0.000 1.026 776 S CA 1.164 59.425 58.200 0.103 0.000 0.972 776 S CB -0.708 62.523 63.200 0.051 0.000 0.814 776 S HN 0.934 nan 8.310 nan 0.000 0.477 777 A N 1.358 124.133 122.820 -0.076 0.000 1.908 777 A HA 0.080 4.400 4.320 -0.000 0.000 0.218 777 A C 1.950 179.500 177.584 -0.057 0.000 1.181 777 A CA 1.337 53.294 52.037 -0.134 0.000 0.627 777 A CB -1.144 17.685 19.000 -0.285 0.000 0.818 777 A HN 0.583 nan 8.150 nan 0.000 0.445 778 F N -1.191 118.815 119.950 0.093 0.000 2.146 778 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 778 F C 2.120 177.947 175.800 0.045 0.000 1.096 778 F CA 0.761 58.816 58.000 0.091 0.000 1.275 778 F CB -0.209 38.888 39.000 0.161 0.000 1.008 778 F HN 0.204 nan 8.300 nan 0.000 0.480 779 L N 0.596 121.954 121.223 0.224 0.000 2.141 779 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 779 L C 2.282 179.168 176.870 0.027 0.000 1.094 779 L CA 1.686 56.547 54.840 0.035 0.000 0.763 779 L CB -0.711 41.333 42.059 -0.024 0.000 0.908 779 L HN 0.171 nan 8.230 nan 0.000 0.437 780 E N -1.390 118.838 120.200 0.046 0.000 2.112 780 E HA -0.215 4.135 4.350 -0.000 0.000 0.190 780 E C 2.021 178.640 176.600 0.031 0.000 0.979 780 E CA 0.753 57.168 56.400 0.024 0.000 0.814 780 E CB -0.012 29.694 29.700 0.011 0.000 0.762 780 E HN 0.599 nan 8.360 nan 0.000 0.460 781 Q N 0.296 120.133 119.800 0.061 0.000 2.167 781 Q HA -0.014 4.326 4.340 -0.000 0.000 0.202 781 Q C 1.021 177.055 176.000 0.056 0.000 0.970 781 Q CA 0.859 56.703 55.803 0.069 0.000 0.855 781 Q CB 0.108 28.919 28.738 0.122 0.000 0.911 781 Q HN 0.238 nan 8.270 nan 0.000 0.438 782 A N 1.127 123.980 122.820 0.054 0.000 2.710 782 A HA 0.204 4.524 4.320 -0.000 0.000 0.253 782 A C -0.147 177.439 177.584 0.003 0.000 1.658 782 A CA -0.287 51.762 52.037 0.019 0.000 0.851 782 A CB 0.415 19.416 19.000 0.000 0.000 1.658 782 A HN 0.149 nan 8.150 nan 0.000 0.585 783 E N -0.554 119.637 120.200 -0.015 0.000 4.129 783 E HA 0.401 4.751 4.350 -0.000 0.000 0.222 783 E C -1.654 174.926 176.600 -0.033 0.000 1.179 783 E CA -0.083 56.306 56.400 -0.018 0.000 1.334 783 E CB 1.266 30.959 29.700 -0.013 0.000 1.202 783 E HN 0.292 nan 8.360 nan 0.000 0.428 784 V N 0.560 120.444 119.914 -0.049 0.000 2.628 784 V HA 0.263 4.383 4.120 -0.000 0.000 0.306 784 V C -0.042 176.011 176.094 -0.069 0.000 1.045 784 V CA -0.964 61.294 62.300 -0.071 0.000 0.905 784 V CB 2.115 33.868 31.823 -0.117 0.000 0.997 784 V HN 0.312 nan 8.190 nan 0.000 0.436 785 D N 2.624 122.989 120.400 -0.058 0.000 2.264 785 D HA 0.097 4.737 4.640 -0.000 0.000 0.250 785 D C 1.001 177.267 176.300 -0.056 0.000 1.113 785 D CA -0.182 53.792 54.000 -0.043 0.000 0.871 785 D CB 1.736 42.519 40.800 -0.028 0.000 1.167 785 D HN 0.683 nan 8.370 nan 0.000 0.447 786 E N 2.858 123.034 120.200 -0.040 0.000 2.273 786 E HA -0.252 4.098 4.350 -0.000 0.000 0.198 786 E C 1.355 177.947 176.600 -0.013 0.000 1.002 786 E CA 0.948 57.332 56.400 -0.027 0.000 0.828 786 E CB 0.207 29.921 29.700 0.022 0.000 0.747 786 E HN 0.684 nan 8.360 nan 0.000 0.491 787 Q N 0.259 120.051 119.800 -0.013 0.000 2.167 787 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 787 Q C 0.444 176.436 176.000 -0.014 0.000 0.970 787 Q CA 1.783 57.582 55.803 -0.007 0.000 0.855 787 Q CB 0.111 28.845 28.738 -0.006 0.000 0.911 787 Q HN 0.170 nan 8.270 nan 0.000 0.438 788 D N -0.303 120.080 120.400 -0.028 0.000 2.325 788 D HA 0.093 4.733 4.640 -0.000 0.000 0.225 788 D C -0.563 175.711 176.300 -0.043 0.000 1.096 788 D CA -0.032 53.948 54.000 -0.033 0.000 0.844 788 D CB 0.748 41.526 40.800 -0.037 0.000 0.925 788 D HN -0.021 nan 8.370 nan 0.000 0.513 789 V N 0.361 120.247 119.914 -0.046 0.000 2.743 789 V HA 0.357 4.477 4.120 -0.000 0.000 0.301 789 V C 0.593 176.687 176.094 -0.001 0.000 1.057 789 V CA -0.302 61.968 62.300 -0.049 0.000 1.006 789 V CB 1.912 33.688 31.823 -0.079 0.000 1.024 789 V HN -0.002 nan 8.190 nan 0.000 0.473 790 T N 4.969 119.530 114.554 0.012 0.000 3.141 790 T HA 0.392 4.742 4.350 -0.000 0.000 0.377 790 T C -0.389 174.338 174.700 0.045 0.000 1.258 790 T CA -0.401 61.714 62.100 0.024 0.000 1.263 790 T CB 0.245 69.118 68.868 0.008 0.000 1.066 790 T HN 0.199 nan 8.240 nan 0.000 0.546 791 L N 3.375 124.641 121.223 0.072 0.000 2.479 791 L HA 0.365 4.705 4.340 -0.000 0.000 0.270 791 L C -1.585 175.311 176.870 0.044 0.000 1.236 791 L CA -1.499 53.389 54.840 0.080 0.000 0.823 791 L CB -0.633 41.479 42.059 0.088 0.000 1.098 791 L HN 0.308 nan 8.230 nan 0.000 0.500 792 P HA 0.111 nan 4.420 nan 0.000 0.273 792 P C 0.129 177.441 177.300 0.019 0.000 1.250 792 P CA -0.400 62.711 63.100 0.018 0.000 0.793 792 P CB 0.469 32.176 31.700 0.011 0.000 1.011 793 D N -0.747 119.660 120.400 0.013 0.000 2.123 793 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 793 D C 0.402 176.712 176.300 0.017 0.000 0.992 793 D CA 1.627 55.635 54.000 0.014 0.000 0.833 793 D CB 0.148 40.954 40.800 0.010 0.000 0.954 793 D HN 0.358 nan 8.370 nan 0.000 0.455 794 Q N -0.449 119.360 119.800 0.015 0.000 2.375 794 Q HA 0.513 4.853 4.340 -0.000 0.000 0.271 794 Q C -0.236 175.777 176.000 0.021 0.000 1.074 794 Q CA -0.248 55.567 55.803 0.020 0.000 0.808 794 Q CB 2.916 31.666 28.738 0.019 0.000 1.327 794 Q HN 0.083 nan 8.270 nan 0.000 0.441 795 M N 0.520 120.138 119.600 0.031 0.000 2.796 795 M HA 0.577 5.057 4.480 -0.000 0.000 0.303 795 M C -0.858 175.480 176.300 0.065 0.000 1.240 795 M CA -0.716 54.606 55.300 0.036 0.000 0.831 795 M CB 2.202 34.818 32.600 0.027 0.000 1.750 795 M HN 0.416 nan 8.290 nan 0.000 0.484 796 D N -0.308 120.144 120.400 0.087 0.000 2.648 796 D HA 0.561 5.201 4.640 -0.000 0.000 0.244 796 D C -1.575 174.820 176.300 0.158 0.000 1.244 796 D CA -0.256 53.837 54.000 0.155 0.000 0.772 796 D CB 2.333 43.299 40.800 0.277 0.000 1.379 796 D HN 0.689 nan 8.370 nan 0.000 0.428 797 A N 0.353 123.264 122.820 0.151 0.000 2.257 797 A HA 0.453 4.773 4.320 -0.000 0.000 0.289 797 A C 0.336 178.031 177.584 0.186 0.000 1.095 797 A CA -0.260 51.846 52.037 0.116 0.000 0.836 797 A CB 0.963 19.992 19.000 0.049 0.000 1.111 797 A HN 0.256 nan 8.150 nan 0.000 0.497 798 S N 0.845 116.636 115.700 0.152 0.000 4.139 798 S HA 0.094 4.564 4.470 -0.000 0.000 0.215 798 S C 0.116 174.779 174.600 0.105 0.000 1.390 798 S CA -0.472 57.846 58.200 0.196 0.000 0.885 798 S CB -1.208 62.088 63.200 0.161 0.000 1.560 798 S HN 0.562 nan 8.310 nan 0.000 0.449 799 N N 2.029 120.713 118.700 -0.027 0.000 2.234 799 N HA 0.167 4.907 4.740 -0.000 0.000 0.227 799 N C -0.038 175.261 175.510 -0.352 0.000 1.151 799 N CA 0.057 52.968 53.050 -0.231 0.000 0.865 799 N CB 0.252 38.516 38.487 -0.370 0.000 1.066 799 N HN 0.502 nan 8.380 nan 0.000 0.515 800 F N 0.809 120.777 119.950 0.030 0.000 2.656 800 F HA 0.109 4.636 4.527 -0.000 0.000 0.291 800 F C 1.325 177.144 175.800 0.031 0.000 1.122 800 F CA -0.452 57.564 58.000 0.027 0.000 1.427 800 F CB -0.298 38.716 39.000 0.023 0.000 1.125 800 F HN -0.219 nan 8.300 nan 0.000 0.583 801 V N 0.206 120.245 119.914 0.207 0.000 2.673 801 V HA 0.084 4.204 4.120 -0.000 0.000 0.303 801 V C 0.404 176.554 176.094 0.093 0.000 1.046 801 V CA -1.127 61.259 62.300 0.143 0.000 1.126 801 V CB 0.098 32.004 31.823 0.138 0.000 0.934 801 V HN 0.066 nan 8.190 nan 0.000 0.487 802 Q N 3.660 123.507 119.800 0.078 0.000 2.454 802 Q HA 0.405 4.745 4.340 -0.000 0.000 0.247 802 Q C -0.146 175.879 176.000 0.041 0.000 1.028 802 Q CA 0.161 55.994 55.803 0.051 0.000 0.910 802 Q CB 0.606 29.369 28.738 0.043 0.000 1.276 802 Q HN 0.826 nan 8.270 nan 0.000 0.489 803 R N 1.535 122.051 120.500 0.027 0.000 2.670 803 R HA 0.512 4.852 4.340 -0.000 0.000 0.289 803 R C -1.984 174.325 176.300 0.014 0.000 0.965 803 R CA -1.775 54.338 56.100 0.022 0.000 0.899 803 R CB 0.522 30.832 30.300 0.016 0.000 1.173 803 R HN 0.526 nan 8.270 nan 0.000 0.456 804 P HA -0.027 nan 4.420 nan 0.000 0.268 804 P C 0.104 177.407 177.300 0.005 0.000 1.208 804 P CA -0.138 62.965 63.100 0.005 0.000 0.777 804 P CB 1.114 32.815 31.700 0.002 0.000 0.875 805 V N 1.466 121.383 119.914 0.004 0.000 3.548 805 V HA 0.137 4.257 4.120 -0.000 0.000 0.279 805 V C 0.536 176.630 176.094 -0.001 0.000 1.446 805 V CA -0.030 62.272 62.300 0.003 0.000 1.023 805 V CB 0.219 32.046 31.823 0.007 0.000 0.820 805 V HN 0.336 nan 8.190 nan 0.000 0.438 806 I N 1.061 121.629 120.570 -0.003 0.000 2.498 806 I HA 0.351 4.521 4.170 -0.000 0.000 0.301 806 I C 1.752 177.862 176.117 -0.011 0.000 0.984 806 I CA 0.762 62.056 61.300 -0.009 0.000 1.204 806 I CB 1.744 39.738 38.000 -0.010 0.000 1.362 806 I HN 0.315 nan 8.210 nan 0.000 0.471 807 S N 5.981 121.672 115.700 -0.015 0.000 2.336 807 S HA -0.067 4.403 4.470 -0.000 0.000 0.214 807 S C 0.622 175.210 174.600 -0.020 0.000 1.032 807 S CA 0.547 58.737 58.200 -0.017 0.000 1.001 807 S CB -0.235 62.954 63.200 -0.018 0.000 0.953 807 S HN 0.702 nan 8.310 nan 0.000 0.430 808 K N 2.846 123.233 120.400 -0.023 0.000 2.138 808 K HA 0.601 4.921 4.320 -0.000 0.000 0.263 808 K C -3.052 173.535 176.600 -0.022 0.000 0.965 808 K CA -2.254 54.018 56.287 -0.025 0.000 0.868 808 K CB 1.016 33.500 32.500 -0.027 0.000 1.083 808 K HN 0.119 nan 8.250 nan 0.000 0.443 809 P HA 0.074 nan 4.420 nan 0.000 0.275 809 P C -0.296 177.003 177.300 -0.002 0.000 1.228 809 P CA -0.540 62.558 63.100 -0.003 0.000 0.786 809 P CB 0.678 32.379 31.700 0.001 0.000 0.927 810 L N -0.005 121.221 121.223 0.006 0.000 2.371 810 L HA 0.373 4.713 4.340 -0.000 0.000 0.272 810 L C 0.837 177.725 176.870 0.030 0.000 1.124 810 L CA -0.374 54.462 54.840 -0.006 0.000 0.816 810 L CB 0.621 42.662 42.059 -0.031 0.000 1.129 810 L HN 0.341 nan 8.230 nan 0.000 0.448 811 E N 1.234 121.446 120.200 0.019 0.000 2.307 811 E HA 0.168 4.518 4.350 -0.000 0.000 0.195 811 E C -0.405 176.227 176.600 0.054 0.000 0.975 811 E CA 0.440 56.864 56.400 0.041 0.000 0.878 811 E CB 0.558 30.273 29.700 0.024 0.000 0.845 811 E HN 0.602 nan 8.360 nan 0.000 0.488 812 K N 0.209 120.635 120.400 0.043 0.000 2.523 812 K HA 0.161 4.481 4.320 -0.000 0.000 0.257 812 K C -1.457 175.190 176.600 0.078 0.000 0.932 812 K CA -0.706 55.626 56.287 0.074 0.000 0.812 812 K CB 2.121 34.648 32.500 0.046 0.000 1.326 812 K HN -0.024 nan 8.250 nan 0.000 0.433 813 W N 5.776 127.082 121.300 0.010 0.000 2.216 813 W HA 0.150 4.810 4.660 -0.000 0.000 0.326 813 W C -2.207 174.316 176.519 0.007 0.000 1.319 813 W CA -1.427 55.923 57.345 0.009 0.000 1.213 813 W CB 0.628 30.095 29.460 0.011 0.000 1.171 813 W HN 0.359 nan 8.180 nan 0.000 0.557 814 P HA 0.070 nan 4.420 nan 0.000 0.263 814 P C -0.802 176.498 177.300 0.001 0.000 1.195 814 P CA 0.660 63.605 63.100 -0.258 0.000 0.762 814 P CB 0.844 32.322 31.700 -0.370 0.000 0.799 815 L N 2.792 124.040 121.223 0.041 0.000 2.341 815 L HA 0.468 4.808 4.340 -0.000 0.000 0.267 815 L C 0.822 177.717 176.870 0.041 0.000 1.009 815 L CA -1.281 53.609 54.840 0.083 0.000 0.819 815 L CB 2.146 44.260 42.059 0.092 0.000 1.323 815 L HN 0.244 nan 8.230 nan 0.000 0.425 816 K N 0.700 121.127 120.400 0.045 0.000 2.168 816 K HA 0.137 4.457 4.320 -0.000 0.000 0.258 816 K C 0.486 177.099 176.600 0.022 0.000 1.010 816 K CA -0.672 55.632 56.287 0.027 0.000 0.929 816 K CB 1.133 33.650 32.500 0.029 0.000 0.998 816 K HN 0.457 nan 8.250 nan 0.000 0.479 817 E N 0.207 120.414 120.200 0.013 0.000 2.051 817 E HA -0.037 4.313 4.350 -0.000 0.000 0.189 817 E C 0.313 176.919 176.600 0.010 0.000 0.979 817 E CA 0.823 57.229 56.400 0.010 0.000 0.803 817 E CB 0.181 29.884 29.700 0.005 0.000 0.761 817 E HN 0.610 nan 8.360 nan 0.000 0.451 818 A N 0.000 122.825 122.820 0.008 0.000 2.254 818 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 818 A CA 0.000 52.040 52.037 0.005 0.000 0.836 818 A CB 0.000 19.000 19.000 0.000 0.000 0.831 818 A HN 0.000 nan 8.150 nan 0.000 0.486