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 3kul_1_B DATA FIRST_RESID 627 DATA SEQUENCE TREIEASRIH IEKIIGSGDS GEVCYGRLRV PGQRDVPVAI KALKAGYTER DATA SEQUENCE QRRDFLSEAS IMGQFDHPNI IRLEGVVTRG RLAMIVTEYM ENGSLDTFLR DATA SEQUENCE THDGQFTIMQ LVGMLRGVGA GMRYLSDLGY VHRDLAARNV LVDSNLVCKV DATA SEQUENCE SDFGLSRVLE DDPDAAXTTX GGKIPIRWTA PEAIAFRTFS SASDVWSFGV DATA SEQUENCE VMWEVLAYGE RPYWNMTNRD VISSVEEGYR LPAPMGCPHA LHQLMLDCWH DATA SEQUENCE KDRAQRPRFS QIVSVLDALI RSP 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 627 T HA 0.000 nan 4.350 nan 0.000 0.228 627 T C 0.000 174.699 174.700 -0.002 0.000 1.109 627 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 627 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 628 R N 0.302 120.799 120.500 -0.005 0.000 2.397 628 R HA 0.242 4.630 4.340 0.079 0.000 0.241 628 R C -0.144 176.155 176.300 -0.001 0.000 0.914 628 R CA -0.285 55.812 56.100 -0.005 0.000 1.071 628 R CB 0.455 30.747 30.300 -0.014 0.000 1.116 628 R HN 0.487 nan 8.270 nan 0.000 0.524 629 E N 1.599 121.801 120.200 0.002 0.000 2.290 629 E HA 0.124 4.521 4.350 0.079 0.000 0.277 629 E C -0.774 175.831 176.600 0.009 0.000 1.035 629 E CA 0.104 56.508 56.400 0.007 0.000 0.873 629 E CB 0.528 30.233 29.700 0.008 0.000 1.029 629 E HN 0.088 nan 8.360 nan 0.000 0.419 630 I N 4.013 124.591 120.570 0.013 0.000 2.339 630 I HA 0.172 4.389 4.170 0.079 0.000 0.290 630 I C 0.018 176.144 176.117 0.015 0.000 0.994 630 I CA -1.028 60.281 61.300 0.014 0.000 1.191 630 I CB 1.537 39.547 38.000 0.017 0.000 1.343 630 I HN 0.573 nan 8.210 nan 0.000 0.458 631 E N 4.927 125.135 120.200 0.013 0.000 2.415 631 E HA 0.074 4.472 4.350 0.079 0.000 0.260 631 E C 0.979 177.587 176.600 0.014 0.000 1.016 631 E CA 0.284 56.692 56.400 0.013 0.000 0.924 631 E CB 1.266 30.973 29.700 0.012 0.000 0.961 631 E HN 0.691 nan 8.360 nan 0.000 0.459 632 A N 3.747 126.575 122.820 0.012 0.000 1.986 632 A HA -0.238 4.130 4.320 0.079 0.000 0.220 632 A C 2.044 179.635 177.584 0.012 0.000 1.171 632 A CA 1.937 53.981 52.037 0.011 0.000 0.640 632 A CB -0.930 18.074 19.000 0.007 0.000 0.811 632 A HN 0.767 nan 8.150 nan 0.000 0.451 633 S N -0.452 115.256 115.700 0.013 0.000 2.500 633 S HA -0.136 4.382 4.470 0.079 0.000 0.239 633 S C 1.627 176.243 174.600 0.026 0.000 0.989 633 S CA 1.168 59.379 58.200 0.018 0.000 0.951 633 S CB -0.407 62.802 63.200 0.015 0.000 0.759 633 S HN 0.658 nan 8.310 nan 0.000 0.523 634 R N 0.027 120.542 120.500 0.025 0.000 2.276 634 R HA 0.380 4.767 4.340 0.079 0.000 0.196 634 R C -0.113 176.211 176.300 0.041 0.000 0.961 634 R CA 0.243 56.360 56.100 0.029 0.000 1.024 634 R CB -0.043 30.271 30.300 0.022 0.000 0.940 634 R HN 0.451 nan 8.270 nan 0.000 0.480 635 I N 0.613 121.206 120.570 0.038 0.000 2.331 635 I HA 0.104 4.322 4.170 0.079 0.000 0.292 635 I C -0.289 175.867 176.117 0.064 0.000 0.998 635 I CA -0.661 60.666 61.300 0.045 0.000 1.267 635 I CB 1.069 39.081 38.000 0.020 0.000 1.386 635 I HN -0.007 nan 8.210 nan 0.000 0.476 636 H N 6.753 125.819 119.070 -0.008 0.000 2.519 636 H HA 0.579 5.180 4.556 0.075 0.000 0.316 636 H C -0.889 174.432 175.328 -0.011 0.000 1.065 636 H CA -0.354 55.688 56.048 -0.009 0.000 1.264 636 H CB 0.951 30.706 29.762 -0.012 0.000 1.413 636 H HN 0.452 nan 8.280 nan 0.000 0.465 637 I N 4.999 125.393 120.570 -0.294 0.000 2.377 637 I HA 0.155 4.373 4.170 0.079 0.000 0.293 637 I C 0.544 176.568 176.117 -0.156 0.000 0.987 637 I CA 0.013 61.224 61.300 -0.148 0.000 1.185 637 I CB 1.859 39.787 38.000 -0.119 0.000 1.341 637 I HN 0.789 nan 8.210 nan 0.000 0.455 638 E N 4.082 124.281 120.200 -0.001 0.000 2.421 638 E HA 0.153 4.551 4.350 0.079 0.000 0.209 638 E C 0.108 176.743 176.600 0.058 0.000 0.871 638 E CA 0.022 56.449 56.400 0.044 0.000 1.064 638 E CB 1.060 30.817 29.700 0.096 0.000 1.075 638 E HN 0.396 nan 8.360 nan 0.000 0.513 639 K N 1.285 121.739 120.400 0.090 0.000 2.525 639 K HA 0.472 4.839 4.320 0.079 0.000 0.254 639 K C -1.825 174.837 176.600 0.103 0.000 0.934 639 K CA -0.402 55.965 56.287 0.133 0.000 0.802 639 K CB 1.655 34.300 32.500 0.241 0.000 1.295 639 K HN -0.099 nan 8.250 nan 0.000 0.433 640 I N 6.058 126.672 120.570 0.073 0.000 2.512 640 I HA 0.400 4.618 4.170 0.079 0.000 0.287 640 I C -0.802 175.343 176.117 0.047 0.000 1.069 640 I CA -0.822 60.496 61.300 0.030 0.000 1.056 640 I CB 1.755 39.758 38.000 0.004 0.000 1.229 640 I HN 0.533 nan 8.210 nan 0.000 0.429 641 I N 3.867 124.461 120.570 0.039 0.000 2.892 641 I HA 0.594 4.812 4.170 0.079 0.000 0.306 641 I C 0.668 176.803 176.117 0.029 0.000 1.078 641 I CA -0.876 60.456 61.300 0.054 0.000 1.032 641 I CB 1.990 40.050 38.000 0.099 0.000 1.229 641 I HN 0.533 nan 8.210 nan 0.000 0.435 642 G N 1.415 110.235 108.800 0.033 0.000 2.503 642 G HA2 0.474 4.482 3.960 0.079 0.000 0.257 642 G HA3 0.474 4.482 3.960 0.079 0.000 0.257 642 G C -0.618 174.299 174.900 0.028 0.000 1.214 642 G CA -0.142 44.973 45.100 0.024 0.000 0.839 642 G HN 0.491 nan 8.290 nan 0.000 0.559 643 S N 0.039 115.752 115.700 0.022 0.000 2.680 643 S HA 0.609 5.126 4.470 0.079 0.000 0.262 643 S C 0.622 175.236 174.600 0.024 0.000 1.138 643 S CA 0.331 58.547 58.200 0.026 0.000 1.072 643 S CB 0.732 63.949 63.200 0.029 0.000 1.097 643 S HN 1.984 nan 8.310 nan 0.000 0.468 644 G N 3.509 112.324 108.800 0.025 0.000 2.578 644 G HA2 -0.312 3.696 3.960 0.079 0.000 0.275 644 G HA3 -0.312 3.696 3.960 0.079 0.000 0.275 644 G C 0.571 175.483 174.900 0.020 0.000 1.271 644 G CA 1.059 46.173 45.100 0.023 0.000 0.941 644 G HN 0.869 nan 8.290 nan 0.000 0.564 645 D N -1.019 119.393 120.400 0.020 0.000 2.240 645 D HA 0.138 4.826 4.640 0.079 0.000 0.204 645 D C 2.200 178.509 176.300 0.014 0.000 1.018 645 D CA 3.610 57.620 54.000 0.018 0.000 0.887 645 D CB -0.553 40.259 40.800 0.020 0.000 1.087 645 D HN 2.106 nan 8.370 nan 0.000 0.464 646 S N -0.471 115.235 115.700 0.009 0.000 2.204 646 S HA 0.561 5.078 4.470 0.079 0.000 0.178 646 S C 0.041 174.624 174.600 -0.029 0.000 1.493 646 S CA 0.161 58.361 58.200 0.000 0.000 1.266 646 S CB 0.563 63.773 63.200 0.018 0.000 1.232 646 S HN 0.940 nan 8.310 nan 0.000 0.406 647 G N 0.431 109.222 108.800 -0.016 0.000 2.498 647 G HA2 0.687 4.695 3.960 0.079 0.000 0.312 647 G HA3 0.687 4.695 3.960 0.079 0.000 0.312 647 G C -1.471 173.421 174.900 -0.013 0.000 1.230 647 G CA -0.784 44.304 45.100 -0.021 0.000 0.968 647 G HN 0.529 nan 8.290 nan 0.000 0.481 648 E N -0.336 119.852 120.200 -0.019 0.000 2.343 648 E HA 0.548 4.946 4.350 0.079 0.000 0.278 648 E C -1.681 174.900 176.600 -0.030 0.000 0.910 648 E CA -0.623 55.764 56.400 -0.022 0.000 0.757 648 E CB 2.745 32.425 29.700 -0.034 0.000 1.218 648 E HN 0.304 nan 8.360 nan 0.000 0.435 649 V N 3.400 123.282 119.914 -0.053 0.000 2.540 649 V HA 0.499 4.667 4.120 0.079 0.000 0.302 649 V C -0.679 175.276 176.094 -0.233 0.000 1.035 649 V CA -0.593 61.623 62.300 -0.140 0.000 0.873 649 V CB 1.458 33.206 31.823 -0.125 0.000 0.992 649 V HN 0.843 nan 8.190 nan 0.000 0.428 650 C N 4.253 123.347 119.300 -0.342 0.000 2.634 650 C HA 0.791 5.299 4.460 0.079 0.000 0.313 650 C C -0.941 173.732 174.990 -0.530 0.000 1.198 650 C CA -1.159 57.675 59.018 -0.307 0.000 1.605 650 C CB 1.411 29.072 27.740 -0.131 0.000 2.196 650 C HN 0.774 nan 8.230 nan 0.000 0.486 651 Y N 0.497 120.817 120.300 0.033 0.000 2.485 651 Y HA 0.828 5.452 4.550 0.124 0.000 0.345 651 Y C 0.722 176.590 175.900 -0.055 0.000 0.998 651 Y CA 0.298 58.398 58.100 0.001 0.000 1.059 651 Y CB 2.037 40.514 38.460 0.028 0.000 1.234 651 Y HN 1.034 nan 8.280 nan 0.000 0.461 652 G N 1.268 110.090 108.800 0.037 0.000 2.498 652 G HA2 0.508 4.516 3.960 0.079 0.000 0.181 652 G HA3 0.508 4.516 3.960 0.079 0.000 0.181 652 G C -1.665 173.220 174.900 -0.025 0.000 1.169 652 G CA -1.054 44.059 45.100 0.021 0.000 0.992 652 G HN 0.686 nan 8.290 nan 0.000 0.490 653 R N -1.265 119.261 120.500 0.043 0.000 2.764 653 R HA 0.796 5.184 4.340 0.079 0.000 0.270 653 R C -2.040 174.287 176.300 0.046 0.000 1.014 653 R CA -0.893 55.218 56.100 0.018 0.000 0.904 653 R CB 1.909 32.198 30.300 -0.017 0.000 1.236 653 R HN 0.884 nan 8.270 nan 0.000 0.466 654 L N 1.200 122.440 121.223 0.029 0.000 2.349 654 L HA 0.502 4.889 4.340 0.079 0.000 0.278 654 L C -0.631 176.251 176.870 0.021 0.000 0.996 654 L CA -0.634 54.225 54.840 0.031 0.000 0.825 654 L CB 1.738 43.815 42.059 0.030 0.000 1.243 654 L HN 0.580 nan 8.230 nan 0.000 0.412 655 R N 3.532 124.045 120.500 0.022 0.000 2.401 655 R HA 0.509 4.897 4.340 0.079 0.000 0.299 655 R C -1.028 175.279 176.300 0.012 0.000 1.064 655 R CA -0.248 55.859 56.100 0.013 0.000 1.000 655 R CB 0.827 31.135 30.300 0.014 0.000 0.973 655 R HN 0.475 nan 8.270 nan 0.000 0.438 656 V N 6.182 126.101 119.914 0.009 0.000 2.444 656 V HA 0.251 4.418 4.120 0.079 0.000 0.294 656 V C -2.119 173.979 176.094 0.005 0.000 1.022 656 V CA -2.359 59.946 62.300 0.008 0.000 0.850 656 V CB 1.871 33.700 31.823 0.009 0.000 0.992 656 V HN 0.668 nan 8.190 nan 0.000 0.426 657 P HA 0.178 nan 4.420 nan 0.000 0.260 657 P C 0.933 178.235 177.300 0.003 0.000 1.185 657 P CA 1.322 64.424 63.100 0.004 0.000 0.763 657 P CB 0.393 32.096 31.700 0.004 0.000 0.776 658 G N 1.434 110.235 108.800 0.002 0.000 2.143 658 G HA2 -0.235 3.773 3.960 0.079 0.000 0.248 658 G HA3 -0.235 3.773 3.960 0.079 0.000 0.248 658 G C 0.027 174.928 174.900 0.001 0.000 0.991 658 G CA -0.090 45.010 45.100 0.001 0.000 0.689 658 G HN 0.557 nan 8.290 nan 0.000 0.522 659 Q N -1.524 118.277 119.800 0.001 0.000 2.501 659 Q HA 0.680 5.068 4.340 0.079 0.000 0.288 659 Q C 0.310 176.310 176.000 -0.000 0.000 1.051 659 Q CA -0.916 54.887 55.803 0.001 0.000 0.788 659 Q CB 1.016 29.755 28.738 0.003 0.000 1.469 659 Q HN 0.372 nan 8.270 nan 0.000 0.416 660 R N 1.025 121.524 120.500 -0.000 0.000 2.678 660 R HA 0.003 4.391 4.340 0.079 0.000 0.264 660 R C -0.641 175.658 176.300 -0.001 0.000 0.995 660 R CA 0.368 56.467 56.100 -0.002 0.000 1.098 660 R CB 0.306 30.607 30.300 0.001 0.000 0.949 660 R HN 0.526 nan 8.270 nan 0.000 0.422 661 D N 1.393 121.788 120.400 -0.007 0.000 2.423 661 D HA 0.035 4.723 4.640 0.079 0.000 0.238 661 D C -0.544 175.758 176.300 0.003 0.000 1.142 661 D CA 0.223 54.219 54.000 -0.006 0.000 0.884 661 D CB 0.757 41.544 40.800 -0.022 0.000 1.199 661 D HN 0.052 nan 8.370 nan 0.000 0.438 662 V N 4.487 124.408 119.914 0.012 0.000 2.370 662 V HA 0.252 4.420 4.120 0.079 0.000 0.283 662 V C -2.006 174.104 176.094 0.027 0.000 1.023 662 V CA -1.574 60.742 62.300 0.026 0.000 0.857 662 V CB 1.525 33.367 31.823 0.033 0.000 0.985 662 V HN 0.449 nan 8.190 nan 0.000 0.443 663 P HA 0.236 nan 4.420 nan 0.000 0.271 663 P C -0.767 176.586 177.300 0.088 0.000 1.216 663 P CA 0.222 63.316 63.100 -0.009 0.000 0.771 663 P CB 1.318 33.016 31.700 -0.003 0.000 0.864 664 V N -0.693 119.250 119.914 0.049 0.000 3.049 664 V HA 0.907 5.075 4.120 0.079 0.000 0.309 664 V C -0.786 175.433 176.094 0.209 0.000 1.148 664 V CA -1.459 60.928 62.300 0.146 0.000 0.990 664 V CB 1.686 33.556 31.823 0.080 0.000 1.039 664 V HN 0.664 nan 8.190 nan 0.000 0.430 665 A N 3.443 126.411 122.820 0.246 0.000 2.325 665 A HA 0.973 5.341 4.320 0.079 0.000 0.333 665 A C -0.604 176.979 177.584 -0.002 0.000 1.155 665 A CA -0.803 51.318 52.037 0.140 0.000 0.814 665 A CB 0.940 20.081 19.000 0.235 0.000 1.206 665 A HN 0.992 nan 8.150 nan 0.000 0.482 666 I N 0.625 121.118 120.570 -0.129 0.000 2.647 666 I HA 0.446 4.663 4.170 0.079 0.000 0.295 666 I C -0.344 175.732 176.117 -0.068 0.000 1.078 666 I CA -0.612 60.651 61.300 -0.063 0.000 1.048 666 I CB 2.438 40.408 38.000 -0.049 0.000 1.239 666 I HN 0.694 nan 8.210 nan 0.000 0.421 667 K N 4.273 124.691 120.400 0.030 0.000 2.345 667 K HA 0.864 5.232 4.320 0.079 0.000 0.255 667 K C -1.376 175.367 176.600 0.238 0.000 0.934 667 K CA -0.327 56.023 56.287 0.105 0.000 0.801 667 K CB 2.008 34.586 32.500 0.130 0.000 1.137 667 K HN 0.779 nan 8.250 nan 0.000 0.424 668 A N 4.190 127.064 122.820 0.091 0.000 2.469 668 A HA 0.588 4.956 4.320 0.079 0.000 0.299 668 A C -1.259 176.119 177.584 -0.343 0.000 1.098 668 A CA -0.904 51.071 52.037 -0.102 0.000 0.737 668 A CB 0.910 19.860 19.000 -0.083 0.000 1.312 668 A HN 0.706 nan 8.150 nan 0.000 0.414 669 L N 1.827 122.625 121.223 -0.709 0.000 2.331 669 L HA 0.268 4.656 4.340 0.079 0.000 0.278 669 L C 0.459 177.201 176.870 -0.213 0.000 1.106 669 L CA -0.337 54.157 54.840 -0.576 0.000 0.824 669 L CB 0.882 42.351 42.059 -0.984 0.000 1.142 669 L HN 0.693 nan 8.230 nan 0.000 0.443 670 K N 2.186 122.537 120.400 -0.083 0.000 2.355 670 K HA 0.300 4.668 4.320 0.079 0.000 0.270 670 K C 0.216 176.883 176.600 0.112 0.000 1.003 670 K CA -0.488 55.803 56.287 0.007 0.000 0.957 670 K CB 0.702 33.204 32.500 0.004 0.000 0.939 670 K HN 0.706 nan 8.250 nan 0.000 0.482 671 A N 1.727 124.590 122.820 0.071 0.000 2.587 671 A HA 0.329 4.697 4.320 0.079 0.000 0.233 671 A C 0.661 178.225 177.584 -0.035 0.000 1.049 671 A CA 0.766 52.820 52.037 0.028 0.000 0.754 671 A CB -0.615 18.373 19.000 -0.021 0.000 0.977 671 A HN 0.874 nan 8.150 nan 0.000 0.509 672 G N 1.100 109.756 108.800 -0.240 0.000 3.445 672 G HA2 0.309 4.317 3.960 0.079 0.000 0.680 672 G HA3 0.309 4.317 3.960 0.079 0.000 0.680 672 G C -0.690 174.122 174.900 -0.147 0.000 0.972 672 G CA 0.179 45.122 45.100 -0.262 0.000 0.798 672 G HN 2.457 nan 8.290 nan 0.000 0.461 673 Y N -1.707 118.565 120.300 -0.046 0.000 2.702 673 Y HA 0.779 5.377 4.550 0.080 0.000 0.336 673 Y C 0.200 176.082 175.900 -0.031 0.000 1.203 673 Y CA -1.159 56.914 58.100 -0.046 0.000 1.072 673 Y CB 0.055 38.470 38.460 -0.075 0.000 1.327 673 Y HN 1.114 nan 8.280 nan 0.000 0.456 674 T N -0.712 113.975 114.554 0.221 0.000 2.899 674 T HA 0.202 4.600 4.350 0.079 0.000 0.295 674 T C 0.741 175.537 174.700 0.159 0.000 1.033 674 T CA -0.225 61.951 62.100 0.127 0.000 1.084 674 T CB 1.153 70.070 68.868 0.081 0.000 0.979 674 T HN 0.710 nan 8.240 nan 0.000 0.532 675 E N 2.338 122.594 120.200 0.093 0.000 2.035 675 E HA -0.264 4.134 4.350 0.079 0.000 0.204 675 E C 2.606 179.258 176.600 0.087 0.000 1.025 675 E CA 2.101 58.551 56.400 0.085 0.000 0.835 675 E CB -0.983 28.745 29.700 0.047 0.000 0.764 675 E HN 0.839 nan 8.360 nan 0.000 0.457 676 R N 0.964 121.503 120.500 0.065 0.000 2.307 676 R HA 0.043 4.431 4.340 0.079 0.000 0.199 676 R C 2.325 178.660 176.300 0.058 0.000 1.000 676 R CA 1.774 57.907 56.100 0.054 0.000 1.023 676 R CB -1.701 28.623 30.300 0.040 0.000 0.908 676 R HN 0.477 nan 8.270 nan 0.000 0.473 677 Q N 0.717 120.561 119.800 0.073 0.000 2.062 677 Q HA 0.002 4.389 4.340 0.079 0.000 0.196 677 Q C 2.234 178.254 176.000 0.033 0.000 0.967 677 Q CA 1.473 57.312 55.803 0.059 0.000 0.832 677 Q CB -0.574 28.207 28.738 0.071 0.000 0.899 677 Q HN 0.734 nan 8.270 nan 0.000 0.442 678 R N 0.137 120.646 120.500 0.016 0.000 2.105 678 R HA -0.208 4.180 4.340 0.079 0.000 0.239 678 R C 2.517 178.853 176.300 0.059 0.000 1.135 678 R CA 1.926 57.992 56.100 -0.057 0.000 0.967 678 R CB -0.249 30.077 30.300 0.044 0.000 0.861 678 R HN 0.562 nan 8.270 nan 0.000 0.442 679 R N 0.285 120.824 120.500 0.065 0.000 2.075 679 R HA -0.127 4.260 4.340 0.079 0.000 0.232 679 R C 1.582 177.912 176.300 0.050 0.000 1.126 679 R CA 2.009 58.143 56.100 0.055 0.000 0.963 679 R CB -0.276 30.051 30.300 0.044 0.000 0.858 679 R HN 0.218 nan 8.270 nan 0.000 0.435 680 D N 0.056 120.489 120.400 0.055 0.000 2.104 680 D HA -0.202 4.486 4.640 0.079 0.000 0.194 680 D C 1.617 177.947 176.300 0.049 0.000 0.994 680 D CA 1.300 55.326 54.000 0.043 0.000 0.830 680 D CB -0.339 40.488 40.800 0.046 0.000 0.959 680 D HN 0.195 nan 8.370 nan 0.000 0.452 681 F N 1.464 121.371 119.950 -0.072 0.000 2.065 681 F HA -0.180 4.394 4.527 0.077 0.000 0.298 681 F C 2.272 178.029 175.800 -0.072 0.000 1.112 681 F CA 1.365 59.312 58.000 -0.090 0.000 1.212 681 F CB -0.307 38.601 39.000 -0.153 0.000 0.975 681 F HN -0.102 nan 8.300 nan 0.000 0.476 682 L N -0.135 121.129 121.223 0.068 0.000 2.291 682 L HA -0.143 4.245 4.340 0.079 0.000 0.214 682 L C 2.558 179.376 176.870 -0.086 0.000 1.120 682 L CA 1.091 55.919 54.840 -0.020 0.000 0.799 682 L CB -1.102 40.991 42.059 0.057 0.000 0.925 682 L HN 0.294 nan 8.230 nan 0.000 0.446 683 S N -0.234 115.426 115.700 -0.067 0.000 2.399 683 S HA -0.268 4.250 4.470 0.079 0.000 0.231 683 S C 1.795 176.323 174.600 -0.120 0.000 1.022 683 S CA 1.359 59.516 58.200 -0.071 0.000 0.983 683 S CB -0.346 62.833 63.200 -0.035 0.000 0.803 683 S HN 0.584 nan 8.310 nan 0.000 0.480 684 E N 2.160 122.260 120.200 -0.166 0.000 2.058 684 E HA -0.176 4.222 4.350 0.079 0.000 0.194 684 E C 2.137 178.609 176.600 -0.215 0.000 0.997 684 E CA 1.191 57.475 56.400 -0.193 0.000 0.801 684 E CB -0.630 28.908 29.700 -0.270 0.000 0.746 684 E HN 0.643 nan 8.360 nan 0.000 0.450 685 A N 0.500 123.176 122.820 -0.240 0.000 1.933 685 A HA -0.158 4.209 4.320 0.079 0.000 0.218 685 A C 2.378 179.845 177.584 -0.194 0.000 1.175 685 A CA 1.716 53.636 52.037 -0.196 0.000 0.628 685 A CB -0.773 18.133 19.000 -0.156 0.000 0.814 685 A HN 0.343 nan 8.150 nan 0.000 0.444 686 S N -0.225 115.370 115.700 -0.175 0.000 2.356 686 S HA -0.162 4.355 4.470 0.079 0.000 0.223 686 S C 1.961 176.402 174.600 -0.265 0.000 1.032 686 S CA 1.576 59.675 58.200 -0.169 0.000 1.005 686 S CB -0.604 62.531 63.200 -0.110 0.000 0.867 686 S HN 0.724 nan 8.310 nan 0.000 0.449 687 I N -1.005 119.369 120.570 -0.327 0.000 2.353 687 I HA -0.041 4.177 4.170 0.079 0.000 0.248 687 I C 2.276 177.734 176.117 -1.098 0.000 1.119 687 I CA 1.439 62.396 61.300 -0.572 0.000 1.417 687 I CB -0.444 37.269 38.000 -0.478 0.000 1.078 687 I HN 0.218 nan 8.210 nan 0.000 0.421 688 M N 1.514 120.649 119.600 -0.775 0.000 2.149 688 M HA -0.081 4.447 4.480 0.079 0.000 0.261 688 M C 2.227 178.173 176.300 -0.590 0.000 1.064 688 M CA 1.953 56.814 55.300 -0.732 0.000 1.102 688 M CB -0.808 31.624 32.600 -0.280 0.000 1.369 688 M HN 0.568 nan 8.290 nan 0.000 0.408 689 G N -0.613 107.937 108.800 -0.416 0.000 2.598 689 G HA2 -0.162 3.846 3.960 0.079 0.000 0.215 689 G HA3 -0.162 3.846 3.960 0.079 0.000 0.215 689 G C 1.269 176.022 174.900 -0.245 0.000 1.131 689 G CA 0.258 45.207 45.100 -0.252 0.000 0.785 689 G HN 0.518 nan 8.290 nan 0.000 0.539 690 Q N -0.808 118.747 119.800 -0.409 0.000 2.408 690 Q HA 0.181 4.569 4.340 0.079 0.000 0.205 690 Q C -0.194 175.785 176.000 -0.035 0.000 0.919 690 Q CA -0.206 55.456 55.803 -0.235 0.000 0.932 690 Q CB 0.345 28.948 28.738 -0.224 0.000 1.058 690 Q HN 0.396 nan 8.270 nan 0.000 0.517 691 F N 1.185 121.122 119.950 -0.021 0.000 2.399 691 F HA 0.273 4.847 4.527 0.077 0.000 0.342 691 F C 0.325 176.142 175.800 0.028 0.000 1.106 691 F CA -1.553 56.506 58.000 0.097 0.000 1.196 691 F CB 0.629 39.619 39.000 -0.017 0.000 1.163 691 F HN -0.179 nan 8.300 nan 0.000 0.547 692 D N 1.457 121.992 120.400 0.226 0.000 2.328 692 D HA 0.198 4.886 4.640 0.079 0.000 0.243 692 D C -1.678 174.493 176.300 -0.215 0.000 1.324 692 D CA -0.241 53.770 54.000 0.018 0.000 0.966 692 D CB 0.070 40.907 40.800 0.062 0.000 1.324 692 D HN 0.665 nan 8.370 nan 0.000 0.549 693 H N 2.088 120.892 119.070 -0.443 0.000 3.046 693 H HA 0.430 5.033 4.556 0.078 0.000 0.363 693 H C -1.990 173.158 175.328 -0.299 0.000 1.203 693 H CA -1.361 54.344 56.048 -0.572 0.000 1.169 693 H CB 2.187 31.234 29.762 -1.191 0.000 1.851 693 H HN -0.021 nan 8.280 nan 0.000 0.546 694 P HA -0.084 nan 4.420 nan 0.000 0.219 694 P C -0.226 177.011 177.300 -0.104 0.000 1.146 694 P CA 1.197 64.109 63.100 -0.313 0.000 0.808 694 P CB 0.248 31.722 31.700 -0.377 0.000 0.779 695 N N -0.685 118.091 118.700 0.127 0.000 2.320 695 N HA 0.140 4.928 4.740 0.079 0.000 0.237 695 N C -0.287 175.285 175.510 0.103 0.000 1.129 695 N CA 0.026 53.160 53.050 0.139 0.000 0.854 695 N CB 0.227 38.803 38.487 0.149 0.000 1.083 695 N HN 0.079 nan 8.380 nan 0.000 0.504 696 I N 1.237 121.859 120.570 0.087 0.000 2.466 696 I HA 0.289 4.506 4.170 0.079 0.000 0.289 696 I C -0.037 176.160 176.117 0.134 0.000 1.026 696 I CA -0.867 60.501 61.300 0.114 0.000 1.078 696 I CB 1.492 39.490 38.000 -0.002 0.000 1.249 696 I HN -0.046 nan 8.210 nan 0.000 0.429 697 I N 5.080 125.783 120.570 0.223 0.000 2.821 697 I HA -0.079 4.139 4.170 0.079 0.000 0.294 697 I C 1.052 177.262 176.117 0.155 0.000 1.210 697 I CA 0.511 61.920 61.300 0.181 0.000 1.430 697 I CB -0.264 37.866 38.000 0.217 0.000 1.356 697 I HN 0.598 nan 8.210 nan 0.000 0.563 698 R N 6.288 126.840 120.500 0.088 0.000 2.340 698 R HA 0.283 4.670 4.340 0.079 0.000 0.300 698 R C -0.705 175.627 176.300 0.053 0.000 1.069 698 R CA -0.765 55.369 56.100 0.057 0.000 0.984 698 R CB 0.783 31.102 30.300 0.032 0.000 1.003 698 R HN 0.463 nan 8.270 nan 0.000 0.459 699 L N 4.735 125.973 121.223 0.025 0.000 2.369 699 L HA 0.119 4.507 4.340 0.079 0.000 0.279 699 L C 0.712 177.587 176.870 0.007 0.000 1.108 699 L CA 0.475 55.319 54.840 0.007 0.000 0.852 699 L CB 1.094 43.130 42.059 -0.039 0.000 1.169 699 L HN 0.770 nan 8.230 nan 0.000 0.452 700 E N 3.822 124.034 120.200 0.020 0.000 2.170 700 E HA 0.247 4.645 4.350 0.079 0.000 0.191 700 E C 0.774 177.379 176.600 0.009 0.000 0.981 700 E CA 0.772 57.183 56.400 0.019 0.000 0.830 700 E CB 0.329 30.049 29.700 0.033 0.000 0.775 700 E HN 0.877 nan 8.360 nan 0.000 0.470 701 G N -0.179 108.624 108.800 0.005 0.000 2.345 701 G HA2 0.277 4.284 3.960 0.079 0.000 0.285 701 G HA3 0.277 4.284 3.960 0.079 0.000 0.285 701 G C -1.358 173.545 174.900 0.005 0.000 1.297 701 G CA -0.320 44.781 45.100 0.000 0.000 0.875 701 G HN 0.216 nan 8.290 nan 0.000 0.506 702 V N -3.046 116.873 119.914 0.009 0.000 3.049 702 V HA 0.917 5.085 4.120 0.079 0.000 0.309 702 V C -0.767 175.344 176.094 0.028 0.000 1.148 702 V CA -1.085 61.228 62.300 0.022 0.000 0.990 702 V CB 1.658 33.489 31.823 0.014 0.000 1.039 702 V HN 1.275 nan 8.190 nan 0.000 0.430 703 V N 2.742 122.682 119.914 0.042 0.000 2.443 703 V HA 0.674 4.842 4.120 0.079 0.000 0.293 703 V C 0.797 176.918 176.094 0.045 0.000 1.021 703 V CA 0.551 62.873 62.300 0.036 0.000 0.848 703 V CB 1.240 33.082 31.823 0.031 0.000 0.998 703 V HN 1.261 nan 8.190 nan 0.000 0.424 704 T N 1.225 115.802 114.554 0.039 0.000 3.028 704 T HA 0.267 4.665 4.350 0.079 0.000 0.262 704 T C 0.658 175.383 174.700 0.041 0.000 0.916 704 T CA -0.368 61.760 62.100 0.045 0.000 0.873 704 T CB 0.225 69.118 68.868 0.043 0.000 1.232 704 T HN 0.397 nan 8.240 nan 0.000 0.529 705 R N 1.197 121.715 120.500 0.031 0.000 2.641 705 R HA 0.514 4.902 4.340 0.079 0.000 0.269 705 R C 1.341 177.657 176.300 0.027 0.000 1.074 705 R CA 1.180 57.296 56.100 0.026 0.000 1.133 705 R CB 0.023 30.334 30.300 0.018 0.000 1.029 705 R HN 0.476 nan 8.270 nan 0.000 0.488 706 G N 2.016 110.829 108.800 0.023 0.000 2.249 706 G HA2 -0.335 3.673 3.960 0.079 0.000 0.273 706 G HA3 -0.335 3.673 3.960 0.079 0.000 0.273 706 G C 0.170 175.085 174.900 0.025 0.000 1.036 706 G CA 0.382 45.493 45.100 0.017 0.000 0.824 706 G HN 0.621 nan 8.290 nan 0.000 0.504 707 R N -2.917 117.609 120.500 0.044 0.000 3.953 707 R HA -0.172 4.215 4.340 0.079 0.000 0.340 707 R C 1.032 177.413 176.300 0.134 0.000 1.195 707 R CA 1.484 57.633 56.100 0.081 0.000 0.929 707 R CB -2.178 28.135 30.300 0.022 0.000 1.402 707 R HN 0.661 nan 8.270 nan 0.000 0.540 708 L N 0.216 121.489 121.223 0.083 0.000 2.439 708 L HA 0.524 4.912 4.340 0.079 0.000 0.261 708 L C 0.791 177.683 176.870 0.036 0.000 1.153 708 L CA -0.005 54.874 54.840 0.064 0.000 0.808 708 L CB 1.166 43.244 42.059 0.031 0.000 1.126 708 L HN 0.166 nan 8.230 nan 0.000 0.460 709 A N 4.335 127.123 122.820 -0.054 0.000 2.768 709 A HA 0.658 5.025 4.320 0.079 0.000 0.299 709 A C -0.684 176.879 177.584 -0.034 0.000 1.171 709 A CA -0.516 51.466 52.037 -0.092 0.000 0.759 709 A CB 0.654 19.416 19.000 -0.395 0.000 1.267 709 A HN 0.623 nan 8.150 nan 0.000 0.421 710 M N 2.701 122.386 119.600 0.141 0.000 2.327 710 M HA 0.540 5.068 4.480 0.079 0.000 0.298 710 M C -1.160 175.257 176.300 0.195 0.000 1.065 710 M CA -0.298 55.109 55.300 0.178 0.000 0.916 710 M CB 2.192 34.831 32.600 0.066 0.000 1.630 710 M HN 0.461 nan 8.290 nan 0.000 0.442 711 I N 3.033 123.716 120.570 0.188 0.000 2.339 711 I HA 0.400 4.618 4.170 0.079 0.000 0.290 711 I C -0.626 175.514 176.117 0.038 0.000 0.994 711 I CA -0.883 60.446 61.300 0.048 0.000 1.191 711 I CB 1.761 39.713 38.000 -0.080 0.000 1.343 711 I HN 0.370 nan 8.210 nan 0.000 0.458 712 V N 5.577 125.508 119.914 0.028 0.000 2.347 712 V HA 0.456 4.623 4.120 0.079 0.000 0.280 712 V C 0.337 176.454 176.094 0.039 0.000 1.021 712 V CA -0.390 61.930 62.300 0.033 0.000 0.847 712 V CB 1.382 33.223 31.823 0.031 0.000 0.990 712 V HN 0.866 nan 8.190 nan 0.000 0.444 713 T N 0.957 115.546 114.554 0.058 0.000 2.926 713 T HA 0.621 5.019 4.350 0.079 0.000 0.289 713 T C -0.227 174.535 174.700 0.104 0.000 1.054 713 T CA -0.917 61.228 62.100 0.075 0.000 1.015 713 T CB 1.731 70.649 68.868 0.085 0.000 1.167 713 T HN 0.796 nan 8.240 nan 0.000 0.526 714 E N 0.527 120.786 120.200 0.099 0.000 2.437 714 E HA 0.041 4.439 4.350 0.079 0.000 0.263 714 E C -1.102 175.604 176.600 0.177 0.000 1.030 714 E CA -0.720 55.751 56.400 0.118 0.000 0.934 714 E CB 0.201 29.946 29.700 0.075 0.000 0.943 714 E HN 0.626 nan 8.360 nan 0.000 0.444 715 Y N 3.500 123.839 120.300 0.065 0.000 2.335 715 Y HA 0.185 4.729 4.550 -0.010 0.000 0.331 715 Y C -0.486 175.438 175.900 0.041 0.000 1.094 715 Y CA -0.778 57.374 58.100 0.086 0.000 1.253 715 Y CB 0.893 39.408 38.460 0.091 0.000 1.203 715 Y HN 0.475 nan 8.280 nan 0.000 0.508 716 M N 5.821 125.115 119.600 -0.509 0.000 2.043 716 M HA 0.131 4.658 4.480 0.079 0.000 0.322 716 M C 0.955 176.785 176.300 -0.782 0.000 0.962 716 M CA -0.408 54.607 55.300 -0.475 0.000 0.927 716 M CB 1.050 33.496 32.600 -0.255 0.000 1.466 716 M HN 0.821 nan 8.290 nan 0.000 0.412 717 E N 1.659 121.461 120.200 -0.663 0.000 2.204 717 E HA -0.146 4.252 4.350 0.079 0.000 0.194 717 E C 0.637 177.048 176.600 -0.315 0.000 0.989 717 E CA 1.666 57.739 56.400 -0.544 0.000 0.824 717 E CB -0.658 28.938 29.700 -0.174 0.000 0.756 717 E HN 0.833 nan 8.360 nan 0.000 0.477 718 N N 0.525 119.032 118.700 -0.321 0.000 2.322 718 N HA 0.367 5.155 4.740 0.079 0.000 0.194 718 N C 0.969 176.360 175.510 -0.198 0.000 1.126 718 N CA 0.235 53.121 53.050 -0.273 0.000 0.845 718 N CB 0.858 38.944 38.487 -0.668 0.000 0.976 718 N HN 0.604 nan 8.380 nan 0.000 0.475 719 G N 0.473 109.142 108.800 -0.219 0.000 2.578 719 G HA2 -0.313 3.695 3.960 0.079 0.000 0.275 719 G HA3 -0.313 3.695 3.960 0.079 0.000 0.275 719 G C -0.249 174.613 174.900 -0.064 0.000 1.271 719 G CA -0.481 44.550 45.100 -0.116 0.000 0.941 719 G HN 0.227 nan 8.290 nan 0.000 0.564 720 S N -0.090 115.618 115.700 0.014 0.000 2.549 720 S HA 0.214 4.731 4.470 0.079 0.000 0.286 720 S C 1.591 176.245 174.600 0.090 0.000 1.314 720 S CA 0.180 58.402 58.200 0.036 0.000 1.062 720 S CB 1.267 64.502 63.200 0.058 0.000 0.865 720 S HN 1.150 nan 8.310 nan 0.000 0.498 721 L N 3.870 125.131 121.223 0.064 0.000 2.083 721 L HA -0.140 4.248 4.340 0.079 0.000 0.209 721 L C 2.066 179.051 176.870 0.192 0.000 1.083 721 L CA 2.050 56.963 54.840 0.122 0.000 0.752 721 L CB -0.790 41.296 42.059 0.045 0.000 0.899 721 L HN 0.837 nan 8.230 nan 0.000 0.433 722 D N -1.689 118.802 120.400 0.152 0.000 2.084 722 D HA -0.232 4.456 4.640 0.079 0.000 0.194 722 D C 1.954 178.363 176.300 0.181 0.000 0.990 722 D CA 2.199 56.300 54.000 0.169 0.000 0.826 722 D CB -1.242 39.665 40.800 0.179 0.000 0.971 722 D HN 0.500 nan 8.370 nan 0.000 0.453 723 T N -2.191 112.468 114.554 0.176 0.000 2.821 723 T HA -0.141 4.257 4.350 0.079 0.000 0.267 723 T C 1.988 176.822 174.700 0.222 0.000 1.046 723 T CA 0.868 63.068 62.100 0.165 0.000 1.139 723 T CB -1.038 67.912 68.868 0.137 0.000 0.871 723 T HN 0.118 nan 8.240 nan 0.000 0.454 724 F N 2.226 122.260 119.950 0.140 0.000 2.091 724 F HA 0.047 4.620 4.527 0.076 0.000 0.299 724 F C 1.961 177.981 175.800 0.367 0.000 1.103 724 F CA 1.180 59.319 58.000 0.232 0.000 1.228 724 F CB -0.487 38.588 39.000 0.125 0.000 0.984 724 F HN 0.104 nan 8.300 nan 0.000 0.477 725 L N -0.448 120.907 121.223 0.220 0.000 2.156 725 L HA -0.109 4.278 4.340 0.079 0.000 0.208 725 L C 2.643 179.654 176.870 0.235 0.000 1.095 725 L CA 0.954 55.925 54.840 0.217 0.000 0.770 725 L CB -0.597 41.561 42.059 0.165 0.000 0.914 725 L HN 0.035 nan 8.230 nan 0.000 0.439 726 R N -0.200 120.391 120.500 0.152 0.000 2.148 726 R HA -0.114 4.273 4.340 0.079 0.000 0.227 726 R C 2.026 178.312 176.300 -0.023 0.000 1.103 726 R CA 1.781 57.930 56.100 0.081 0.000 0.983 726 R CB -0.142 30.206 30.300 0.080 0.000 0.874 726 R HN 0.453 nan 8.270 nan 0.000 0.451 727 T N -3.710 110.800 114.554 -0.075 0.000 3.107 727 T HA 0.052 4.450 4.350 0.079 0.000 0.249 727 T C 0.249 174.566 174.700 -0.639 0.000 1.096 727 T CA 0.267 62.197 62.100 -0.285 0.000 1.012 727 T CB 0.047 68.755 68.868 -0.266 0.000 0.977 727 T HN 0.251 nan 8.240 nan 0.000 0.527 728 H N 0.677 119.623 119.070 -0.206 0.000 2.676 728 H HA 0.379 4.979 4.556 0.073 0.000 0.238 728 H C -0.693 174.463 175.328 -0.286 0.000 1.276 728 H CA -1.029 54.836 56.048 -0.305 0.000 0.983 728 H CB 0.035 29.502 29.762 -0.491 0.000 2.000 728 H HN 0.190 nan 8.280 nan 0.000 0.584 729 D N 0.696 120.953 120.400 -0.238 0.000 2.450 729 D HA 0.101 4.789 4.640 0.079 0.000 0.247 729 D C 1.431 177.293 176.300 -0.730 0.000 1.162 729 D CA 1.712 55.428 54.000 -0.474 0.000 0.879 729 D CB 0.605 41.211 40.800 -0.323 0.000 1.163 729 D HN 0.754 nan 8.370 nan 0.000 0.472 730 G N 3.850 111.768 108.800 -1.470 0.000 2.175 730 G HA2 -0.359 3.649 3.960 0.079 0.000 0.265 730 G HA3 -0.359 3.649 3.960 0.079 0.000 0.265 730 G C 0.879 175.535 174.900 -0.407 0.000 0.979 730 G CA 0.726 45.312 45.100 -0.857 0.000 0.663 730 G HN 0.625 nan 8.290 nan 0.000 0.533 731 Q N -1.323 118.221 119.800 -0.427 0.000 2.403 731 Q HA 0.356 4.743 4.340 0.079 0.000 0.203 731 Q C 0.041 175.690 176.000 -0.585 0.000 0.932 731 Q CA 0.264 55.760 55.803 -0.510 0.000 0.945 731 Q CB 0.312 28.665 28.738 -0.643 0.000 1.045 731 Q HN 0.543 nan 8.270 nan 0.000 0.511 732 F N 0.083 120.133 119.950 0.167 0.000 2.556 732 F HA 0.270 4.838 4.527 0.067 0.000 0.327 732 F C 0.827 176.699 175.800 0.120 0.000 1.059 732 F CA -1.416 56.666 58.000 0.137 0.000 0.953 732 F CB 1.091 40.174 39.000 0.138 0.000 1.227 732 F HN -0.233 nan 8.300 nan 0.000 0.478 733 T N -0.571 114.151 114.554 0.279 0.000 2.849 733 T HA 0.269 4.667 4.350 0.079 0.000 0.284 733 T C 1.331 176.108 174.700 0.127 0.000 1.004 733 T CA -0.661 61.533 62.100 0.156 0.000 1.021 733 T CB 0.693 69.621 68.868 0.102 0.000 1.013 733 T HN 0.357 nan 8.240 nan 0.000 0.527 734 I N 0.655 121.272 120.570 0.078 0.000 2.194 734 I HA -0.133 4.085 4.170 0.079 0.000 0.246 734 I C 2.381 178.510 176.117 0.021 0.000 1.093 734 I CA 1.532 62.854 61.300 0.037 0.000 1.355 734 I CB -1.459 36.552 38.000 0.017 0.000 1.046 734 I HN 0.677 nan 8.210 nan 0.000 0.413 735 M N 0.477 120.095 119.600 0.030 0.000 2.159 735 M HA -0.207 4.320 4.480 0.079 0.000 0.263 735 M C 2.225 178.531 176.300 0.010 0.000 1.063 735 M CA 1.751 57.063 55.300 0.019 0.000 1.110 735 M CB -0.520 32.095 32.600 0.025 0.000 1.374 735 M HN 0.236 nan 8.290 nan 0.000 0.411 736 Q N -0.936 118.878 119.800 0.025 0.000 2.123 736 Q HA -0.073 4.315 4.340 0.079 0.000 0.199 736 Q C 2.081 178.037 176.000 -0.073 0.000 0.966 736 Q CA 1.272 57.069 55.803 -0.011 0.000 0.845 736 Q CB -0.148 28.616 28.738 0.045 0.000 0.907 736 Q HN 0.481 nan 8.270 nan 0.000 0.439 737 L N -0.134 121.057 121.223 -0.053 0.000 2.056 737 L HA -0.165 4.223 4.340 0.079 0.000 0.207 737 L C 2.342 179.164 176.870 -0.080 0.000 1.078 737 L CA 0.741 55.515 54.840 -0.109 0.000 0.749 737 L CB -0.481 41.499 42.059 -0.132 0.000 0.901 737 L HN 0.095 nan 8.230 nan 0.000 0.433 738 V N 0.392 120.280 119.914 -0.043 0.000 2.343 738 V HA -0.228 3.940 4.120 0.079 0.000 0.247 738 V C 2.651 178.743 176.094 -0.002 0.000 1.051 738 V CA 2.037 64.328 62.300 -0.015 0.000 1.036 738 V CB -1.242 30.581 31.823 -0.001 0.000 0.654 738 V HN 0.583 nan 8.190 nan 0.000 0.451 739 G N -0.569 108.221 108.800 -0.017 0.000 2.440 739 G HA2 -0.293 3.714 3.960 0.079 0.000 0.218 739 G HA3 -0.293 3.714 3.960 0.079 0.000 0.218 739 G C 1.599 176.482 174.900 -0.029 0.000 1.154 739 G CA 1.241 46.329 45.100 -0.019 0.000 0.767 739 G HN 0.457 nan 8.290 nan 0.000 0.552 740 M N -0.129 119.434 119.600 -0.061 0.000 2.117 740 M HA 0.047 4.574 4.480 0.079 0.000 0.262 740 M C 2.537 178.835 176.300 -0.003 0.000 1.065 740 M CA 1.152 56.411 55.300 -0.067 0.000 1.114 740 M CB -0.420 32.108 32.600 -0.119 0.000 1.361 740 M HN 0.126 nan 8.290 nan 0.000 0.408 741 L N -0.721 120.515 121.223 0.021 0.000 2.141 741 L HA -0.137 4.250 4.340 0.079 0.000 0.209 741 L C 2.797 179.818 176.870 0.252 0.000 1.094 741 L CA 0.766 55.679 54.840 0.121 0.000 0.763 741 L CB -0.649 41.448 42.059 0.063 0.000 0.908 741 L HN 0.319 nan 8.230 nan 0.000 0.437 742 R N 0.652 121.235 120.500 0.138 0.000 2.090 742 R HA -0.102 4.286 4.340 0.079 0.000 0.228 742 R C 2.113 178.462 176.300 0.082 0.000 1.110 742 R CA 1.434 57.601 56.100 0.111 0.000 0.973 742 R CB -0.454 29.882 30.300 0.060 0.000 0.869 742 R HN 0.367 nan 8.270 nan 0.000 0.440 743 G N 0.395 109.231 108.800 0.060 0.000 2.421 743 G HA2 -0.203 3.805 3.960 0.079 0.000 0.216 743 G HA3 -0.203 3.805 3.960 0.079 0.000 0.216 743 G C 1.528 176.460 174.900 0.054 0.000 1.171 743 G CA 0.905 46.031 45.100 0.042 0.000 0.775 743 G HN 0.211 nan 8.290 nan 0.000 0.543 744 V N 1.728 121.698 119.914 0.094 0.000 2.287 744 V HA -0.116 4.052 4.120 0.079 0.000 0.248 744 V C 3.172 179.291 176.094 0.042 0.000 1.053 744 V CA 2.083 64.456 62.300 0.122 0.000 1.027 744 V CB -1.202 30.779 31.823 0.262 0.000 0.646 744 V HN 0.450 nan 8.190 nan 0.000 0.447 745 G N -0.273 108.567 108.800 0.065 0.000 2.491 745 G HA2 -0.280 3.728 3.960 0.079 0.000 0.218 745 G HA3 -0.280 3.728 3.960 0.079 0.000 0.218 745 G C 1.779 176.548 174.900 -0.218 0.000 1.180 745 G CA 1.269 46.224 45.100 -0.242 0.000 0.774 745 G HN 0.637 nan 8.290 nan 0.000 0.562 746 A N 0.788 123.562 122.820 -0.076 0.000 1.902 746 A HA 0.149 4.517 4.320 0.079 0.000 0.217 746 A C 2.730 180.169 177.584 -0.242 0.000 1.181 746 A CA 2.152 54.164 52.037 -0.041 0.000 0.623 746 A CB -1.113 17.970 19.000 0.139 0.000 0.818 746 A HN 0.594 nan 8.150 nan 0.000 0.443 747 G N -0.817 107.845 108.800 -0.231 0.000 2.446 747 G HA2 -0.226 3.782 3.960 0.079 0.000 0.217 747 G HA3 -0.226 3.782 3.960 0.079 0.000 0.217 747 G C 1.491 176.159 174.900 -0.387 0.000 1.168 747 G CA 1.354 46.231 45.100 -0.371 0.000 0.771 747 G HN 0.344 nan 8.290 nan 0.000 0.551 748 M N 0.081 119.383 119.600 -0.497 0.000 2.175 748 M HA 0.072 4.599 4.480 0.079 0.000 0.264 748 M C 2.369 178.201 176.300 -0.780 0.000 1.063 748 M CA 0.839 55.640 55.300 -0.832 0.000 1.119 748 M CB -0.960 30.643 32.600 -1.661 0.000 1.377 748 M HN 0.295 nan 8.290 nan 0.000 0.415 749 R N -0.596 119.581 120.500 -0.538 0.000 2.073 749 R HA -0.227 4.160 4.340 0.079 0.000 0.234 749 R C 2.335 178.546 176.300 -0.148 0.000 1.134 749 R CA 1.722 57.710 56.100 -0.187 0.000 0.952 749 R CB -0.555 29.704 30.300 -0.067 0.000 0.850 749 R HN 0.326 nan 8.270 nan 0.000 0.433 750 Y N 0.803 120.880 120.300 -0.372 0.000 2.128 750 Y HA -0.266 4.334 4.550 0.082 0.000 0.284 750 Y C 1.922 177.656 175.900 -0.275 0.000 1.154 750 Y CA 1.744 59.632 58.100 -0.354 0.000 1.149 750 Y CB -0.345 37.706 38.460 -0.682 0.000 0.976 750 Y HN 0.121 nan 8.280 nan 0.000 0.505 751 L N 0.088 121.146 121.223 -0.275 0.000 2.027 751 L HA -0.178 4.210 4.340 0.079 0.000 0.206 751 L C 2.789 179.602 176.870 -0.095 0.000 1.074 751 L CA 2.211 56.882 54.840 -0.282 0.000 0.745 751 L CB -1.129 40.810 42.059 -0.200 0.000 0.898 751 L HN 0.459 nan 8.230 nan 0.000 0.433 752 S N -1.664 113.999 115.700 -0.062 0.000 2.382 752 S HA -0.180 4.338 4.470 0.079 0.000 0.228 752 S C 1.717 176.310 174.600 -0.012 0.000 1.027 752 S CA 1.123 59.348 58.200 0.042 0.000 0.991 752 S CB -0.723 62.580 63.200 0.171 0.000 0.823 752 S HN 0.414 nan 8.310 nan 0.000 0.469 753 D N 1.853 122.210 120.400 -0.071 0.000 2.182 753 D HA 0.009 4.697 4.640 0.079 0.000 0.201 753 D C 1.663 177.895 176.300 -0.114 0.000 0.986 753 D CA 0.793 54.743 54.000 -0.084 0.000 0.847 753 D CB -0.343 40.395 40.800 -0.103 0.000 0.942 753 D HN 0.406 nan 8.370 nan 0.000 0.467 754 L N -0.843 120.287 121.223 -0.156 0.000 2.554 754 L HA 0.136 4.523 4.340 0.079 0.000 0.226 754 L C 1.340 178.127 176.870 -0.139 0.000 1.137 754 L CA 0.446 55.220 54.840 -0.110 0.000 0.863 754 L CB -0.038 41.996 42.059 -0.041 0.000 0.985 754 L HN 0.132 nan 8.230 nan 0.000 0.451 755 G N -0.974 107.755 108.800 -0.117 0.000 2.132 755 G HA2 -0.294 3.714 3.960 0.079 0.000 0.228 755 G HA3 -0.294 3.714 3.960 0.079 0.000 0.228 755 G C -0.278 174.470 174.900 -0.253 0.000 1.000 755 G CA -0.500 44.499 45.100 -0.169 0.000 0.693 755 G HN 0.224 nan 8.290 nan 0.000 0.515 756 Y N -1.050 119.266 120.300 0.028 0.000 2.342 756 Y HA 0.589 5.188 4.550 0.082 0.000 0.334 756 Y C 0.557 176.522 175.900 0.108 0.000 1.067 756 Y CA -0.776 57.368 58.100 0.073 0.000 1.128 756 Y CB 2.131 40.647 38.460 0.092 0.000 1.200 756 Y HN 0.209 nan 8.280 nan 0.000 0.464 757 V N 4.302 124.391 119.914 0.291 0.000 2.427 757 V HA 0.171 4.339 4.120 0.079 0.000 0.286 757 V C 0.582 176.852 176.094 0.292 0.000 1.034 757 V CA -0.150 62.322 62.300 0.287 0.000 0.893 757 V CB 1.028 33.006 31.823 0.259 0.000 0.982 757 V HN 1.014 nan 8.190 nan 0.000 0.452 758 H N 6.106 125.310 119.070 0.223 0.000 2.317 758 H HA 0.079 4.682 4.556 0.078 0.000 0.304 758 H C 1.565 176.963 175.328 0.116 0.000 1.067 758 H CA 1.962 58.117 56.048 0.178 0.000 1.352 758 H CB 0.393 30.243 29.762 0.147 0.000 1.398 758 H HN 0.857 nan 8.280 nan 0.000 0.510 759 R N -0.945 119.765 120.500 0.351 0.000 3.653 759 R HA -0.168 4.220 4.340 0.079 0.000 0.485 759 R C -0.233 176.236 176.300 0.282 0.000 0.840 759 R CA 1.292 57.539 56.100 0.244 0.000 1.409 759 R CB -1.465 28.746 30.300 -0.148 0.000 2.089 759 R HN 0.328 nan 8.270 nan 0.000 0.482 760 D N 0.069 120.740 120.400 0.452 0.000 2.692 760 D HA 0.146 4.834 4.640 0.079 0.000 0.290 760 D C -0.936 175.501 176.300 0.227 0.000 1.455 760 D CA -0.382 53.786 54.000 0.280 0.000 0.796 760 D CB 0.449 41.326 40.800 0.127 0.000 1.131 760 D HN 0.040 nan 8.370 nan 0.000 0.467 761 L N 1.709 123.042 121.223 0.183 0.000 2.433 761 L HA 0.580 4.968 4.340 0.079 0.000 0.275 761 L C -0.480 176.429 176.870 0.065 0.000 1.128 761 L CA 0.300 55.114 54.840 -0.043 0.000 0.875 761 L CB 0.228 42.308 42.059 0.036 0.000 1.171 761 L HN 0.134 nan 8.230 nan 0.000 0.463 762 A N 3.970 126.756 122.820 -0.057 0.000 2.605 762 A HA 0.682 5.050 4.320 0.079 0.000 0.294 762 A C 0.516 178.081 177.584 -0.032 0.000 1.062 762 A CA -0.170 51.798 52.037 -0.115 0.000 0.682 762 A CB 0.523 19.012 19.000 -0.852 0.000 1.278 762 A HN 1.005 nan 8.150 nan 0.000 0.410 763 A N 0.974 123.862 122.820 0.112 0.000 1.986 763 A HA -0.181 4.186 4.320 0.079 0.000 0.220 763 A C 1.986 179.586 177.584 0.027 0.000 1.171 763 A CA 2.156 54.246 52.037 0.089 0.000 0.640 763 A CB -0.677 18.422 19.000 0.164 0.000 0.811 763 A HN 1.168 nan 8.150 nan 0.000 0.451 764 R N -0.668 119.818 120.500 -0.022 0.000 2.127 764 R HA -0.108 4.280 4.340 0.079 0.000 0.238 764 R C 0.661 176.928 176.300 -0.055 0.000 1.134 764 R CA 1.746 57.821 56.100 -0.040 0.000 0.975 764 R CB -0.541 29.702 30.300 -0.094 0.000 0.865 764 R HN 0.366 nan 8.270 nan 0.000 0.447 765 N N 0.570 119.217 118.700 -0.089 0.000 2.270 765 N HA 0.109 4.897 4.740 0.079 0.000 0.198 765 N C -0.803 174.646 175.510 -0.101 0.000 1.117 765 N CA 0.133 53.127 53.050 -0.094 0.000 0.845 765 N CB 0.957 39.384 38.487 -0.101 0.000 0.980 765 N HN -0.002 nan 8.380 nan 0.000 0.486 766 V N 1.918 121.791 119.914 -0.068 0.000 2.427 766 V HA 0.391 4.559 4.120 0.079 0.000 0.286 766 V C 0.269 176.328 176.094 -0.058 0.000 1.034 766 V CA -0.668 61.595 62.300 -0.061 0.000 0.893 766 V CB 1.981 33.782 31.823 -0.037 0.000 0.982 766 V HN -0.011 nan 8.190 nan 0.000 0.452 767 L N 4.650 125.828 121.223 -0.074 0.000 2.330 767 L HA 0.718 5.106 4.340 0.079 0.000 0.271 767 L C -0.746 176.027 176.870 -0.160 0.000 1.013 767 L CA -0.931 53.849 54.840 -0.100 0.000 0.816 767 L CB 2.148 44.162 42.059 -0.076 0.000 1.287 767 L HN 0.340 nan 8.230 nan 0.000 0.435 768 V N 0.561 120.323 119.914 -0.253 0.000 2.448 768 V HA 0.274 4.442 4.120 0.079 0.000 0.295 768 V C -0.461 175.409 176.094 -0.373 0.000 1.025 768 V CA -0.826 61.247 62.300 -0.379 0.000 0.859 768 V CB 1.678 33.090 31.823 -0.686 0.000 0.988 768 V HN 0.827 nan 8.190 nan 0.000 0.431 769 D N 3.098 123.323 120.400 -0.292 0.000 2.506 769 D HA 0.177 4.865 4.640 0.079 0.000 0.272 769 D C 1.498 177.657 176.300 -0.236 0.000 1.214 769 D CA 0.099 53.957 54.000 -0.237 0.000 1.067 769 D CB 0.913 41.621 40.800 -0.154 0.000 1.117 769 D HN 0.439 nan 8.370 nan 0.000 0.578 770 S N -0.607 115.001 115.700 -0.153 0.000 2.423 770 S HA -0.163 4.355 4.470 0.079 0.000 0.231 770 S C 0.919 175.468 174.600 -0.084 0.000 1.014 770 S CA 0.604 58.742 58.200 -0.103 0.000 0.965 770 S CB -0.569 62.603 63.200 -0.047 0.000 0.785 770 S HN 0.468 nan 8.310 nan 0.000 0.495 771 N N 1.652 120.297 118.700 -0.091 0.000 2.314 771 N HA 0.312 5.100 4.740 0.079 0.000 0.200 771 N C 0.330 175.775 175.510 -0.108 0.000 1.135 771 N CA 0.437 53.443 53.050 -0.073 0.000 0.835 771 N CB -0.013 38.438 38.487 -0.059 0.000 0.989 771 N HN 0.521 nan 8.380 nan 0.000 0.478 772 L N -1.856 119.260 121.223 -0.178 0.000 4.759 772 L HA -0.203 4.184 4.340 0.079 0.000 0.419 772 L C -0.443 176.299 176.870 -0.214 0.000 1.093 772 L CA 0.057 54.747 54.840 -0.250 0.000 1.037 772 L CB -2.187 39.737 42.059 -0.225 0.000 2.095 772 L HN -0.117 nan 8.230 nan 0.000 0.739 773 V N 0.491 120.304 119.914 -0.169 0.000 2.521 773 V HA 0.051 4.219 4.120 0.079 0.000 0.286 773 V C 0.944 176.950 176.094 -0.146 0.000 1.034 773 V CA 0.060 62.281 62.300 -0.132 0.000 1.045 773 V CB 1.122 32.883 31.823 -0.103 0.000 0.974 773 V HN 0.327 nan 8.190 nan 0.000 0.480 774 C N 6.507 125.738 119.300 -0.115 0.000 2.388 774 C HA 0.552 5.060 4.460 0.079 0.000 0.362 774 C C 0.384 175.340 174.990 -0.056 0.000 1.266 774 C CA -0.966 57.992 59.018 -0.101 0.000 2.028 774 C CB -0.001 27.692 27.740 -0.079 0.000 2.440 774 C HN 0.842 nan 8.230 nan 0.000 0.547 775 K N 2.249 122.617 120.400 -0.053 0.000 2.427 775 K HA 0.529 4.896 4.320 0.079 0.000 0.252 775 K C -1.218 175.375 176.600 -0.013 0.000 0.931 775 K CA -0.612 55.667 56.287 -0.013 0.000 0.793 775 K CB 2.028 34.526 32.500 -0.003 0.000 1.211 775 K HN 0.380 nan 8.250 nan 0.000 0.426 776 V N 2.531 122.452 119.914 0.012 0.000 2.572 776 V HA 0.106 4.274 4.120 0.079 0.000 0.291 776 V C 0.479 176.551 176.094 -0.036 0.000 1.039 776 V CA 0.161 62.437 62.300 -0.039 0.000 1.055 776 V CB 0.850 32.659 31.823 -0.024 0.000 0.969 776 V HN 0.999 nan 8.190 nan 0.000 0.482 777 S N 2.514 118.057 115.700 -0.261 0.000 2.811 777 S HA 0.637 5.155 4.470 0.079 0.000 0.311 777 S C -0.554 173.664 174.600 -0.636 0.000 1.152 777 S CA -0.540 57.454 58.200 -0.343 0.000 0.864 777 S CB 1.785 64.921 63.200 -0.106 0.000 1.226 777 S HN 0.779 nan 8.310 nan 0.000 0.541 778 D N -0.315 119.812 120.400 -0.455 0.000 3.729 778 D HA -0.143 4.545 4.640 0.079 0.000 0.242 778 D C -0.810 175.191 176.300 -0.499 0.000 1.091 778 D CA 0.355 54.166 54.000 -0.315 0.000 1.096 778 D CB -1.411 39.294 40.800 -0.159 0.000 0.901 778 D HN 0.514 nan 8.370 nan 0.000 0.416 779 F N 0.004 119.895 119.950 -0.098 0.000 2.645 779 F HA 0.337 4.911 4.527 0.078 0.000 0.300 779 F C 2.296 177.970 175.800 -0.209 0.000 1.115 779 F CA 0.170 58.058 58.000 -0.187 0.000 1.355 779 F CB 0.483 39.446 39.000 -0.062 0.000 1.026 779 F HN 0.340 nan 8.300 nan 0.000 0.536 780 G N 0.104 108.842 108.800 -0.102 0.000 2.432 780 G HA2 -0.194 3.814 3.960 0.079 0.000 0.219 780 G HA3 -0.194 3.814 3.960 0.079 0.000 0.219 780 G C 1.430 176.270 174.900 -0.099 0.000 1.135 780 G CA 0.788 45.827 45.100 -0.103 0.000 0.767 780 G HN 0.276 nan 8.290 nan 0.000 0.550 781 L N 1.100 122.234 121.223 -0.148 0.000 2.607 781 L HA 0.307 4.695 4.340 0.079 0.000 0.228 781 L C 1.293 178.084 176.870 -0.131 0.000 1.123 781 L CA 0.076 54.828 54.840 -0.147 0.000 0.890 781 L CB 0.328 42.285 42.059 -0.170 0.000 1.103 781 L HN -0.078 nan 8.230 nan 0.000 0.468 782 S N 1.180 116.818 115.700 -0.104 0.000 2.537 782 S HA 0.287 4.804 4.470 0.079 0.000 0.286 782 S C 0.224 174.895 174.600 0.118 0.000 1.299 782 S CA -0.114 58.102 58.200 0.026 0.000 1.067 782 S CB 0.205 63.471 63.200 0.110 0.000 0.864 782 S HN 0.118 nan 8.310 nan 0.000 0.494 783 R N 1.751 122.365 120.500 0.190 0.000 2.575 783 R HA 0.367 4.754 4.340 0.079 0.000 0.293 783 R C -0.809 175.614 176.300 0.204 0.000 0.983 783 R CA -0.759 55.447 56.100 0.176 0.000 0.887 783 R CB 1.340 31.682 30.300 0.069 0.000 1.184 783 R HN 0.482 nan 8.270 nan 0.000 0.445 784 V N 4.566 124.534 119.914 0.089 0.000 2.740 784 V HA 0.222 4.390 4.120 0.079 0.000 0.303 784 V C -0.043 175.984 176.094 -0.113 0.000 1.054 784 V CA 0.011 62.159 62.300 -0.253 0.000 1.106 784 V CB 0.508 32.105 31.823 -0.377 0.000 0.957 784 V HN 0.525 nan 8.190 nan 0.000 0.486 785 L N 5.790 126.932 121.223 -0.134 0.000 2.352 785 L HA 0.568 4.955 4.340 0.079 0.000 0.269 785 L C 0.112 176.939 176.870 -0.072 0.000 1.034 785 L CA -0.995 53.813 54.840 -0.054 0.000 0.806 785 L CB 1.396 43.449 42.059 -0.010 0.000 1.244 785 L HN 0.673 nan 8.230 nan 0.000 0.447 786 E N 0.185 120.363 120.200 -0.037 0.000 2.418 786 E HA -0.065 4.332 4.350 0.079 0.000 0.261 786 E C -0.700 175.879 176.600 -0.036 0.000 1.070 786 E CA -0.430 55.949 56.400 -0.035 0.000 0.931 786 E CB 0.341 30.031 29.700 -0.017 0.000 0.954 786 E HN 0.420 nan 8.360 nan 0.000 0.439 787 D N 1.413 121.792 120.400 -0.037 0.000 2.671 787 D HA 0.093 4.781 4.640 0.079 0.000 0.228 787 D C -1.122 175.165 176.300 -0.022 0.000 1.102 787 D CA -0.014 53.965 54.000 -0.035 0.000 1.044 787 D CB -0.307 40.471 40.800 -0.036 0.000 1.113 787 D HN 0.202 nan 8.370 nan 0.000 0.480 788 D N 1.007 121.397 120.400 -0.017 0.000 2.671 788 D HA 0.165 4.853 4.640 0.079 0.000 0.232 788 D C -1.602 174.694 176.300 -0.006 0.000 1.114 788 D CA -1.424 52.569 54.000 -0.011 0.000 0.858 788 D CB 2.146 42.942 40.800 -0.008 0.000 1.544 788 D HN 0.015 nan 8.370 nan 0.000 0.471 789 P HA -0.075 nan 4.420 nan 0.000 0.215 789 P C 0.329 177.630 177.300 0.001 0.000 1.153 789 P CA 1.052 64.150 63.100 -0.003 0.000 0.853 789 P CB 0.341 32.036 31.700 -0.008 0.000 0.788 790 D N -0.852 119.548 120.400 -0.002 0.000 2.336 790 D HA 0.190 4.877 4.640 0.079 0.000 0.228 790 D C 0.592 176.898 176.300 0.009 0.000 1.120 790 D CA 0.024 54.024 54.000 0.001 0.000 0.839 790 D CB -0.474 40.321 40.800 -0.008 0.000 0.932 790 D HN 0.096 nan 8.370 nan 0.000 0.509 791 A N 0.623 123.451 122.820 0.014 0.000 2.520 791 A HA 0.498 4.865 4.320 0.079 0.000 0.235 791 A C 0.508 178.117 177.584 0.041 0.000 1.065 791 A CA 0.316 52.365 52.037 0.020 0.000 0.764 791 A CB 0.434 19.442 19.000 0.012 0.000 1.002 791 A HN 0.251 nan 8.150 nan 0.000 0.502 798 G N 0.196 109.016 108.800 0.033 0.000 2.448 798 G HA2 0.692 4.699 3.960 0.079 0.000 0.324 798 G HA3 0.692 4.699 3.960 0.079 0.000 0.324 798 G C -0.018 174.907 174.900 0.042 0.000 1.203 798 G CA 0.694 45.808 45.100 0.022 0.000 0.954 798 G HN 1.179 nan 8.290 nan 0.000 0.480 799 K N 2.276 122.700 120.400 0.039 0.000 2.477 799 K HA 0.242 4.610 4.320 0.079 0.000 0.275 799 K C 0.749 177.391 176.600 0.070 0.000 1.054 799 K CA 0.290 56.607 56.287 0.050 0.000 1.135 799 K CB -0.446 32.078 32.500 0.042 0.000 0.854 799 K HN 0.935 nan 8.250 nan 0.000 0.484 800 I N 0.795 121.423 120.570 0.096 0.000 2.499 800 I HA 0.478 4.696 4.170 0.079 0.000 0.296 800 I C -2.182 174.021 176.117 0.143 0.000 0.992 800 I CA -3.126 58.257 61.300 0.139 0.000 1.297 800 I CB 1.168 39.278 38.000 0.184 0.000 1.410 800 I HN 0.445 nan 8.210 nan 0.000 0.507 801 P HA 0.366 nan 4.420 nan 0.000 0.268 801 P C 0.925 178.435 177.300 0.351 0.000 1.541 801 P CA -0.219 63.036 63.100 0.258 0.000 1.093 801 P CB 0.924 32.736 31.700 0.188 0.000 1.551 802 I N 2.447 123.163 120.570 0.243 0.000 2.194 802 I HA -0.297 3.921 4.170 0.079 0.000 0.246 802 I C 2.413 178.609 176.117 0.132 0.000 1.093 802 I CA 1.581 62.961 61.300 0.132 0.000 1.355 802 I CB -0.196 37.823 38.000 0.032 0.000 1.046 802 I HN 0.234 nan 8.210 nan 0.000 0.413 803 R N -0.650 119.974 120.500 0.207 0.000 2.237 803 R HA -0.128 4.260 4.340 0.079 0.000 0.219 803 R C 1.344 177.644 176.300 -0.000 0.000 1.080 803 R CA 0.986 57.077 56.100 -0.015 0.000 0.995 803 R CB -0.091 30.050 30.300 -0.265 0.000 0.875 803 R HN 0.491 nan 8.270 nan 0.000 0.462 804 W N -0.006 121.439 121.300 0.242 0.000 3.008 804 W HA 0.230 4.938 4.660 0.081 0.000 0.355 804 W C -0.269 176.456 176.519 0.344 0.000 1.095 804 W CA -0.213 57.321 57.345 0.315 0.000 1.738 804 W CB 0.757 30.374 29.460 0.262 0.000 1.091 804 W HN -0.171 nan 8.180 nan 0.000 0.574 805 T N 1.080 115.852 114.554 0.363 0.000 2.823 805 T HA 0.535 4.933 4.350 0.079 0.000 0.279 805 T C 0.270 174.796 174.700 -0.290 0.000 0.998 805 T CA -0.386 61.810 62.100 0.159 0.000 0.994 805 T CB 2.246 71.199 68.868 0.142 0.000 0.960 805 T HN -0.033 nan 8.240 nan 0.000 0.448 806 A N 4.965 127.496 122.820 -0.481 0.000 2.561 806 A HA 0.307 4.675 4.320 0.079 0.000 0.234 806 A C -0.921 176.208 177.584 -0.759 0.000 1.055 806 A CA -0.890 50.509 52.037 -1.064 0.000 0.756 806 A CB -0.108 18.628 19.000 -0.441 0.000 0.986 806 A HN 0.566 nan 8.150 nan 0.000 0.505 807 P HA -0.191 nan 4.420 nan 0.000 0.218 807 P C 1.169 178.337 177.300 -0.221 0.000 1.149 807 P CA 1.529 64.359 63.100 -0.449 0.000 0.817 807 P CB 0.046 31.512 31.700 -0.391 0.000 0.785 808 E N 0.667 120.757 120.200 -0.183 0.000 2.204 808 E HA -0.108 4.290 4.350 0.079 0.000 0.194 808 E C 1.754 178.314 176.600 -0.067 0.000 0.989 808 E CA 1.380 57.785 56.400 0.007 0.000 0.824 808 E CB -0.941 28.716 29.700 -0.072 0.000 0.756 808 E HN 0.162 nan 8.360 nan 0.000 0.477 809 A N 1.300 123.939 122.820 -0.302 0.000 1.975 809 A HA 0.106 4.473 4.320 0.079 0.000 0.215 809 A C 2.317 179.661 177.584 -0.399 0.000 1.170 809 A CA 0.625 52.305 52.037 -0.595 0.000 0.656 809 A CB -0.376 18.060 19.000 -0.940 0.000 0.821 809 A HN 0.220 nan 8.150 nan 0.000 0.449 810 I N -0.470 119.951 120.570 -0.248 0.000 2.286 810 I HA -0.164 4.054 4.170 0.079 0.000 0.245 810 I C 2.760 178.776 176.117 -0.168 0.000 1.104 810 I CA 1.147 62.355 61.300 -0.153 0.000 1.397 810 I CB -0.149 37.761 38.000 -0.151 0.000 1.072 810 I HN 0.312 nan 8.210 nan 0.000 0.417 811 A N -0.321 122.369 122.820 -0.218 0.000 2.030 811 A HA 0.092 4.460 4.320 0.079 0.000 0.215 811 A C 1.572 178.744 177.584 -0.687 0.000 1.164 811 A CA 0.908 52.673 52.037 -0.454 0.000 0.697 811 A CB -0.280 18.392 19.000 -0.546 0.000 0.827 811 A HN 0.411 nan 8.150 nan 0.000 0.457 812 F N -1.653 118.234 119.950 -0.105 0.000 2.746 812 F HA 0.318 4.892 4.527 0.079 0.000 0.320 812 F C 0.628 176.394 175.800 -0.057 0.000 1.097 812 F CA -0.390 57.566 58.000 -0.073 0.000 1.195 812 F CB 0.380 39.334 39.000 -0.076 0.000 1.056 812 F HN 0.014 nan 8.300 nan 0.000 0.562 813 R N 0.504 121.022 120.500 0.029 0.000 3.416 813 R HA -0.197 4.190 4.340 0.079 0.000 0.263 813 R C -0.011 176.352 176.300 0.105 0.000 1.053 813 R CA 0.896 57.045 56.100 0.082 0.000 0.705 813 R CB -2.368 28.037 30.300 0.174 0.000 1.124 813 R HN 0.181 nan 8.270 nan 0.000 0.444 814 T N 0.332 114.826 114.554 -0.099 0.000 2.809 814 T HA 0.603 5.001 4.350 0.079 0.000 0.296 814 T C -0.528 174.071 174.700 -0.168 0.000 1.015 814 T CA -0.573 61.522 62.100 -0.009 0.000 0.954 814 T CB 0.293 69.171 68.868 0.016 0.000 0.950 814 T HN 0.191 nan 8.240 nan 0.000 0.450 815 F N 3.315 123.310 119.950 0.076 0.000 2.458 815 F HA 0.715 5.290 4.527 0.079 0.000 0.330 815 F C 0.979 176.835 175.800 0.093 0.000 1.082 815 F CA -0.381 57.674 58.000 0.093 0.000 0.995 815 F CB 2.100 41.162 39.000 0.104 0.000 1.170 815 F HN 0.682 nan 8.300 nan 0.000 0.478 816 S N -0.464 115.396 115.700 0.267 0.000 2.672 816 S HA 0.313 4.831 4.470 0.079 0.000 0.271 816 S C 0.001 174.737 174.600 0.226 0.000 1.171 816 S CA -0.710 57.608 58.200 0.196 0.000 0.817 816 S CB 1.251 64.521 63.200 0.117 0.000 1.150 816 S HN 0.336 nan 8.310 nan 0.000 0.478 817 S N 0.383 116.199 115.700 0.193 0.000 2.423 817 S HA 0.056 4.574 4.470 0.079 0.000 0.231 817 S C 2.044 176.748 174.600 0.172 0.000 1.014 817 S CA 1.062 59.405 58.200 0.238 0.000 0.965 817 S CB -0.830 62.499 63.200 0.215 0.000 0.785 817 S HN 0.907 nan 8.310 nan 0.000 0.495 818 A N 1.671 124.559 122.820 0.113 0.000 1.969 818 A HA -0.080 4.288 4.320 0.079 0.000 0.218 818 A C 2.319 180.014 177.584 0.185 0.000 1.169 818 A CA 1.788 53.878 52.037 0.088 0.000 0.635 818 A CB -0.770 18.271 19.000 0.070 0.000 0.810 818 A HN 0.608 nan 8.150 nan 0.000 0.445 819 S N -0.181 115.642 115.700 0.206 0.000 2.406 819 S HA -0.133 4.384 4.470 0.079 0.000 0.228 819 S C 1.344 176.175 174.600 0.385 0.000 1.020 819 S CA 1.273 59.624 58.200 0.252 0.000 0.965 819 S CB -0.398 62.874 63.200 0.121 0.000 0.798 819 S HN 0.447 nan 8.310 nan 0.000 0.488 820 D N 1.503 122.141 120.400 0.397 0.000 2.178 820 D HA -0.004 4.684 4.640 0.079 0.000 0.202 820 D C 2.026 178.646 176.300 0.533 0.000 0.974 820 D CA 0.766 55.066 54.000 0.500 0.000 0.841 820 D CB -0.419 40.716 40.800 0.558 0.000 0.953 820 D HN 0.325 nan 8.370 nan 0.000 0.478 821 V N 0.689 120.749 119.914 0.243 0.000 2.358 821 V HA -0.190 3.978 4.120 0.079 0.000 0.246 821 V C 2.153 178.426 176.094 0.298 0.000 1.047 821 V CA 1.149 63.447 62.300 -0.005 0.000 1.035 821 V CB -0.390 31.247 31.823 -0.310 0.000 0.658 821 V HN 0.400 nan 8.190 nan 0.000 0.452 822 W N 1.163 122.606 121.300 0.239 0.000 2.317 822 W HA -0.241 4.466 4.660 0.079 0.000 0.318 822 W C 2.558 179.367 176.519 0.483 0.000 1.227 822 W CA 2.335 59.913 57.345 0.388 0.000 1.269 822 W CB -0.621 29.032 29.460 0.321 0.000 1.155 822 W HN 0.336 nan 8.180 nan 0.000 0.484 823 S N 0.535 116.696 115.700 0.768 0.000 2.383 823 S HA -0.245 4.273 4.470 0.079 0.000 0.229 823 S C 1.539 176.470 174.600 0.552 0.000 1.030 823 S CA 1.635 60.244 58.200 0.682 0.000 1.002 823 S CB -1.036 62.520 63.200 0.592 0.000 0.829 823 S HN 0.339 nan 8.310 nan 0.000 0.467 824 F N 2.587 122.762 119.950 0.375 0.000 2.186 824 F HA 0.036 4.609 4.527 0.078 0.000 0.299 824 F C 2.248 178.151 175.800 0.171 0.000 1.090 824 F CA 1.046 59.220 58.000 0.291 0.000 1.307 824 F CB -0.863 38.358 39.000 0.368 0.000 1.019 824 F HN 0.217 nan 8.300 nan 0.000 0.489 825 G N -0.050 108.807 108.800 0.095 0.000 2.442 825 G HA2 -0.230 3.777 3.960 0.079 0.000 0.219 825 G HA3 -0.230 3.777 3.960 0.079 0.000 0.219 825 G C 1.688 176.680 174.900 0.154 0.000 1.141 825 G CA 1.285 46.216 45.100 -0.282 0.000 0.763 825 G HN 0.340 nan 8.290 nan 0.000 0.554 826 V N 0.406 120.603 119.914 0.470 0.000 2.379 826 V HA -0.129 4.039 4.120 0.079 0.000 0.245 826 V C 2.991 179.283 176.094 0.330 0.000 1.044 826 V CA 1.235 63.786 62.300 0.417 0.000 1.036 826 V CB -0.250 31.715 31.823 0.236 0.000 0.664 826 V HN 0.243 nan 8.190 nan 0.000 0.453 827 V N -0.285 119.767 119.914 0.230 0.000 2.287 827 V HA -0.366 3.801 4.120 0.079 0.000 0.248 827 V C 2.434 178.497 176.094 -0.053 0.000 1.053 827 V CA 2.484 64.850 62.300 0.109 0.000 1.027 827 V CB -0.630 31.171 31.823 -0.038 0.000 0.646 827 V HN 0.453 nan 8.190 nan 0.000 0.447 828 M N -1.667 117.779 119.600 -0.258 0.000 2.082 828 M HA -0.271 4.257 4.480 0.079 0.000 0.258 828 M C 2.075 178.350 176.300 -0.042 0.000 1.069 828 M CA 2.604 57.757 55.300 -0.245 0.000 1.102 828 M CB -0.525 31.883 32.600 -0.319 0.000 1.336 828 M HN 0.574 nan 8.290 nan 0.000 0.404 829 W N 1.488 122.755 121.300 -0.056 0.000 2.358 829 W HA -0.187 4.520 4.660 0.080 0.000 0.303 829 W C 2.088 178.607 176.519 0.000 0.000 1.208 829 W CA 1.749 59.106 57.345 0.019 0.000 1.274 829 W CB -0.119 29.421 29.460 0.133 0.000 1.138 829 W HN 0.201 nan 8.180 nan 0.000 0.515 830 E N -0.501 119.853 120.200 0.258 0.000 2.077 830 E HA -0.231 4.166 4.350 0.079 0.000 0.193 830 E C 2.097 178.643 176.600 -0.091 0.000 0.989 830 E CA 1.802 58.290 56.400 0.147 0.000 0.800 830 E CB -0.440 29.450 29.700 0.315 0.000 0.746 830 E HN 0.151 nan 8.360 nan 0.000 0.452 831 V N 1.284 121.134 119.914 -0.106 0.000 2.307 831 V HA -0.240 3.928 4.120 0.079 0.000 0.245 831 V C 2.241 178.126 176.094 -0.347 0.000 1.045 831 V CA 1.454 63.633 62.300 -0.202 0.000 1.024 831 V CB -0.343 31.379 31.823 -0.168 0.000 0.651 831 V HN 0.269 nan 8.190 nan 0.000 0.449 832 L N 0.144 121.179 121.223 -0.313 0.000 2.275 832 L HA -0.016 4.372 4.340 0.079 0.000 0.215 832 L C 2.224 178.899 176.870 -0.324 0.000 1.119 832 L CA 1.208 55.865 54.840 -0.304 0.000 0.790 832 L CB -0.562 41.350 42.059 -0.245 0.000 0.919 832 L HN 0.334 nan 8.230 nan 0.000 0.443 833 A N -2.049 120.475 122.820 -0.495 0.000 2.307 833 A HA 0.053 4.420 4.320 0.079 0.000 0.218 833 A C 0.273 177.779 177.584 -0.130 0.000 1.228 833 A CA -0.452 51.298 52.037 -0.478 0.000 0.857 833 A CB -0.582 17.756 19.000 -1.103 0.000 0.897 833 A HN 0.449 nan 8.150 nan 0.000 0.495 834 Y N -1.376 118.818 120.300 -0.177 0.000 3.168 834 Y HA -0.255 4.340 4.550 0.075 0.000 0.207 834 Y C 1.443 177.322 175.900 -0.034 0.000 1.280 834 Y CA 0.978 59.036 58.100 -0.069 0.000 1.235 834 Y CB -1.555 36.865 38.460 -0.068 0.000 1.370 834 Y HN 1.045 nan 8.280 nan 0.000 0.537 835 G N -0.324 108.511 108.800 0.059 0.000 2.143 835 G HA2 -0.336 3.671 3.960 0.079 0.000 0.249 835 G HA3 -0.336 3.671 3.960 0.079 0.000 0.249 835 G C 0.129 175.121 174.900 0.152 0.000 0.981 835 G CA 0.134 45.312 45.100 0.130 0.000 0.665 835 G HN 0.602 nan 8.290 nan 0.000 0.528 836 E N 0.014 120.268 120.200 0.090 0.000 2.436 836 E HA 0.270 4.667 4.350 0.079 0.000 0.262 836 E C 0.975 177.800 176.600 0.375 0.000 1.063 836 E CA -0.472 56.025 56.400 0.162 0.000 0.944 836 E CB 0.306 30.045 29.700 0.064 0.000 0.950 836 E HN 0.414 nan 8.360 nan 0.000 0.444 837 R N 3.994 124.711 120.500 0.361 0.000 2.347 837 R HA 0.164 4.551 4.340 0.079 0.000 0.304 837 R C -2.273 174.216 176.300 0.315 0.000 1.072 837 R CA -1.504 54.812 56.100 0.360 0.000 0.980 837 R CB 0.475 30.961 30.300 0.310 0.000 0.986 837 R HN 0.269 nan 8.270 nan 0.000 0.448 838 P HA -0.006 nan 4.420 nan 0.000 0.268 838 P C -1.247 175.841 177.300 -0.353 0.000 1.204 838 P CA 0.242 62.968 63.100 -0.625 0.000 0.768 838 P CB 0.167 31.343 31.700 -0.872 0.000 0.842 839 Y N 0.588 120.657 120.300 -0.385 0.000 3.125 839 Y HA -0.187 4.411 4.550 0.080 0.000 0.200 839 Y C 1.316 177.105 175.900 -0.185 0.000 1.373 839 Y CA 0.309 58.240 58.100 -0.282 0.000 1.180 839 Y CB -2.533 35.748 38.460 -0.299 0.000 1.381 839 Y HN 0.616 nan 8.280 nan 0.000 0.501 840 W N 1.562 122.881 121.300 0.030 0.000 2.421 840 W HA -0.140 4.568 4.660 0.080 0.000 0.270 840 W C 1.173 177.724 176.519 0.054 0.000 1.233 840 W CA 1.407 58.793 57.345 0.069 0.000 1.226 840 W CB -0.462 29.062 29.460 0.106 0.000 1.121 840 W HN 0.539 nan 8.180 nan 0.000 0.579 841 N N 0.823 118.968 118.700 -0.925 0.000 2.280 841 N HA 0.065 4.852 4.740 0.079 0.000 0.192 841 N C 0.117 175.358 175.510 -0.448 0.000 1.109 841 N CA 0.209 52.664 53.050 -0.992 0.000 0.855 841 N CB -0.368 37.217 38.487 -1.503 0.000 0.974 841 N HN 0.191 nan 8.380 nan 0.000 0.482 842 M N 0.753 120.175 119.600 -0.297 0.000 2.456 842 M HA 0.264 4.792 4.480 0.079 0.000 0.324 842 M C 0.097 176.312 176.300 -0.141 0.000 1.124 842 M CA -0.819 54.344 55.300 -0.228 0.000 0.959 842 M CB 2.289 34.728 32.600 -0.269 0.000 1.692 842 M HN -0.026 nan 8.290 nan 0.000 0.444 843 T N -1.634 112.842 114.554 -0.129 0.000 2.766 843 T HA 0.219 4.617 4.350 0.079 0.000 0.295 843 T C 0.684 175.314 174.700 -0.117 0.000 1.024 843 T CA -0.360 61.686 62.100 -0.090 0.000 1.018 843 T CB 0.534 69.355 68.868 -0.078 0.000 1.002 843 T HN 0.673 nan 8.240 nan 0.000 0.532 844 N N -0.193 118.457 118.700 -0.084 0.000 2.069 844 N HA -0.120 4.668 4.740 0.079 0.000 0.191 844 N C 2.304 177.735 175.510 -0.133 0.000 1.031 844 N CA 1.233 54.222 53.050 -0.101 0.000 0.852 844 N CB -0.354 38.105 38.487 -0.047 0.000 1.018 844 N HN 0.475 nan 8.380 nan 0.000 0.423 845 R N 0.603 121.038 120.500 -0.109 0.000 2.091 845 R HA -0.110 4.278 4.340 0.079 0.000 0.238 845 R C 1.523 177.734 176.300 -0.148 0.000 1.136 845 R CA 1.897 57.928 56.100 -0.114 0.000 0.959 845 R CB -1.152 29.095 30.300 -0.089 0.000 0.856 845 R HN 0.408 nan 8.270 nan 0.000 0.437 846 D N -0.919 119.382 120.400 -0.165 0.000 2.117 846 D HA -0.086 4.602 4.640 0.079 0.000 0.197 846 D C 1.879 178.009 176.300 -0.284 0.000 0.987 846 D CA 1.674 55.549 54.000 -0.207 0.000 0.829 846 D CB -0.010 40.664 40.800 -0.210 0.000 0.961 846 D HN 0.249 nan 8.370 nan 0.000 0.460 847 V N 0.273 119.987 119.914 -0.333 0.000 2.343 847 V HA -0.223 3.944 4.120 0.079 0.000 0.247 847 V C 2.293 178.154 176.094 -0.389 0.000 1.051 847 V CA 1.232 63.228 62.300 -0.507 0.000 1.036 847 V CB -0.358 31.086 31.823 -0.632 0.000 0.654 847 V HN 0.260 nan 8.190 nan 0.000 0.451 848 I N 0.835 121.242 120.570 -0.271 0.000 2.142 848 I HA -0.241 3.977 4.170 0.079 0.000 0.240 848 I C 2.749 178.764 176.117 -0.170 0.000 1.078 848 I CA 1.984 63.158 61.300 -0.209 0.000 1.343 848 I CB -0.393 37.508 38.000 -0.165 0.000 1.046 848 I HN 0.469 nan 8.210 nan 0.000 0.405 849 S N -0.552 115.055 115.700 -0.156 0.000 2.368 849 S HA -0.137 4.380 4.470 0.079 0.000 0.224 849 S C 2.123 176.660 174.600 -0.104 0.000 1.029 849 S CA 1.392 59.522 58.200 -0.117 0.000 0.988 849 S CB -0.531 62.605 63.200 -0.106 0.000 0.838 849 S HN 0.334 nan 8.310 nan 0.000 0.462 850 S N 1.512 117.124 115.700 -0.148 0.000 2.359 850 S HA -0.047 4.471 4.470 0.079 0.000 0.224 850 S C 1.974 176.581 174.600 0.012 0.000 1.035 850 S CA 1.408 59.538 58.200 -0.117 0.000 1.018 850 S CB -0.714 62.302 63.200 -0.307 0.000 0.876 850 S HN 0.433 nan 8.310 nan 0.000 0.448 851 V N 2.794 122.696 119.914 -0.020 0.000 2.343 851 V HA -0.211 3.957 4.120 0.079 0.000 0.247 851 V C 2.564 178.687 176.094 0.049 0.000 1.051 851 V CA 2.099 64.436 62.300 0.061 0.000 1.036 851 V CB -0.913 30.911 31.823 0.003 0.000 0.654 851 V HN 0.707 nan 8.190 nan 0.000 0.451 852 E N 0.526 120.716 120.200 -0.017 0.000 2.204 852 E HA -0.247 4.151 4.350 0.079 0.000 0.194 852 E C 1.703 178.313 176.600 0.017 0.000 0.989 852 E CA 1.514 57.910 56.400 -0.008 0.000 0.824 852 E CB -0.346 29.334 29.700 -0.034 0.000 0.756 852 E HN 0.685 nan 8.360 nan 0.000 0.477 853 E N 0.017 120.227 120.200 0.017 0.000 2.502 853 E HA 0.084 4.481 4.350 0.079 0.000 0.194 853 E C 0.911 177.543 176.600 0.053 0.000 1.062 853 E CA 0.360 56.776 56.400 0.026 0.000 0.867 853 E CB 0.485 30.192 29.700 0.012 0.000 0.888 853 E HN 0.548 nan 8.360 nan 0.000 0.510 854 G N 0.709 109.556 108.800 0.078 0.000 2.255 854 G HA2 -0.289 3.719 3.960 0.079 0.000 0.196 854 G HA3 -0.289 3.719 3.960 0.079 0.000 0.196 854 G C -0.128 174.830 174.900 0.097 0.000 0.998 854 G CA -0.249 44.898 45.100 0.078 0.000 0.656 854 G HN 0.335 nan 8.290 nan 0.000 0.490 855 Y N 3.359 123.662 120.300 0.006 0.000 2.712 855 Y HA 0.520 5.118 4.550 0.079 0.000 0.333 855 Y C 0.491 176.391 175.900 -0.000 0.000 1.225 855 Y CA 0.194 58.294 58.100 0.001 0.000 1.499 855 Y CB 0.483 38.930 38.460 -0.020 0.000 1.288 855 Y HN 0.180 nan 8.280 nan 0.000 0.575 856 R N 6.172 126.255 120.500 -0.694 0.000 2.686 856 R HA 0.354 4.742 4.340 0.079 0.000 0.283 856 R C -1.219 174.604 176.300 -0.795 0.000 0.978 856 R CA -1.264 54.509 56.100 -0.545 0.000 0.897 856 R CB 1.497 31.709 30.300 -0.148 0.000 1.192 856 R HN 0.833 nan 8.270 nan 0.000 0.457 857 L N 4.014 124.794 121.223 -0.738 0.000 2.578 857 L HA 0.040 4.427 4.340 0.079 0.000 0.279 857 L C -1.705 175.103 176.870 -0.103 0.000 1.227 857 L CA -0.844 53.621 54.840 -0.626 0.000 0.900 857 L CB -0.116 41.209 42.059 -1.224 0.000 1.144 857 L HN 0.222 nan 8.230 nan 0.000 0.496 858 P HA 0.148 nan 4.420 nan 0.000 0.277 858 P C -0.792 176.623 177.300 0.191 0.000 1.240 858 P CA -0.634 62.522 63.100 0.094 0.000 0.798 858 P CB 0.761 32.512 31.700 0.084 0.000 0.979 859 A N 3.965 126.653 122.820 -0.220 0.000 2.563 859 A HA 0.189 4.557 4.320 0.079 0.000 0.256 859 A C -1.780 175.756 177.584 -0.080 0.000 1.056 859 A CA -0.484 51.391 52.037 -0.269 0.000 0.775 859 A CB -1.679 16.948 19.000 -0.622 0.000 0.973 859 A HN 0.405 nan 8.150 nan 0.000 0.516 860 P HA 0.131 nan 4.420 nan 0.000 0.266 860 P C 0.172 177.396 177.300 -0.127 0.000 1.195 860 P CA -0.323 62.674 63.100 -0.172 0.000 0.768 860 P CB 0.258 31.715 31.700 -0.406 0.000 0.838 861 M N 2.764 122.310 119.600 -0.090 0.000 2.274 861 M HA 0.168 4.695 4.480 0.079 0.000 0.377 861 M C 1.334 177.588 176.300 -0.076 0.000 1.428 861 M CA 2.008 57.264 55.300 -0.073 0.000 0.907 861 M CB -1.329 31.236 32.600 -0.057 0.000 1.974 861 M HN 0.744 nan 8.290 nan 0.000 0.479 862 G N 2.653 111.407 108.800 -0.077 0.000 2.195 862 G HA2 -0.272 3.736 3.960 0.079 0.000 0.246 862 G HA3 -0.272 3.736 3.960 0.079 0.000 0.246 862 G C 0.354 175.201 174.900 -0.088 0.000 0.984 862 G CA 0.042 45.102 45.100 -0.066 0.000 0.633 862 G HN 1.103 nan 8.290 nan 0.000 0.525 863 C N 4.254 123.483 119.300 -0.118 0.000 2.629 863 C HA 0.611 5.119 4.460 0.079 0.000 0.410 863 C C -0.774 174.114 174.990 -0.169 0.000 1.339 863 C CA -1.459 57.485 59.018 -0.124 0.000 1.810 863 C CB -0.025 27.642 27.740 -0.122 0.000 2.549 863 C HN 0.461 nan 8.230 nan 0.000 0.589 864 P HA 0.182 nan 4.420 nan 0.000 0.272 864 P C 0.210 177.430 177.300 -0.134 0.000 1.223 864 P CA 0.173 63.169 63.100 -0.174 0.000 0.784 864 P CB 0.427 32.096 31.700 -0.053 0.000 0.923 865 H N 1.373 120.466 119.070 0.038 0.000 2.319 865 H HA -0.138 4.466 4.556 0.080 0.000 0.299 865 H C 2.086 177.444 175.328 0.051 0.000 1.092 865 H CA 2.261 58.347 56.048 0.063 0.000 1.302 865 H CB -0.881 28.907 29.762 0.044 0.000 1.373 865 H HN 0.518 nan 8.280 nan 0.000 0.497 866 A N 1.018 123.930 122.820 0.153 0.000 1.948 866 A HA -0.178 4.190 4.320 0.079 0.000 0.220 866 A C 2.335 179.938 177.584 0.031 0.000 1.177 866 A CA 1.644 53.724 52.037 0.071 0.000 0.636 866 A CB -0.823 18.210 19.000 0.055 0.000 0.815 866 A HN 0.364 nan 8.150 nan 0.000 0.449 867 L N -2.067 119.172 121.223 0.028 0.000 2.072 867 L HA -0.139 4.249 4.340 0.079 0.000 0.205 867 L C 2.661 179.532 176.870 0.002 0.000 1.079 867 L CA 1.565 56.405 54.840 -0.001 0.000 0.752 867 L CB -0.589 41.461 42.059 -0.015 0.000 0.906 867 L HN 0.613 nan 8.230 nan 0.000 0.436 868 H N 0.048 119.081 119.070 -0.062 0.000 2.353 868 H HA -0.226 4.378 4.556 0.079 0.000 0.300 868 H C 2.196 177.471 175.328 -0.089 0.000 1.090 868 H CA 1.992 58.004 56.048 -0.061 0.000 1.327 868 H CB 0.045 29.803 29.762 -0.007 0.000 1.383 868 H HN 0.170 nan 8.280 nan 0.000 0.508 869 Q N 0.125 119.853 119.800 -0.119 0.000 2.061 869 Q HA -0.117 4.271 4.340 0.079 0.000 0.204 869 Q C 2.352 178.225 176.000 -0.212 0.000 0.984 869 Q CA 1.795 57.488 55.803 -0.183 0.000 0.846 869 Q CB -0.771 27.927 28.738 -0.066 0.000 0.902 869 Q HN 0.514 nan 8.270 nan 0.000 0.421 870 L N -0.497 120.628 121.223 -0.163 0.000 2.083 870 L HA -0.088 4.300 4.340 0.079 0.000 0.209 870 L C 2.109 178.780 176.870 -0.332 0.000 1.083 870 L CA 1.755 56.491 54.840 -0.174 0.000 0.752 870 L CB -0.414 41.592 42.059 -0.087 0.000 0.899 870 L HN 0.371 nan 8.230 nan 0.000 0.433 871 M N -1.387 117.931 119.600 -0.470 0.000 2.065 871 M HA -0.261 4.267 4.480 0.079 0.000 0.259 871 M C 2.191 177.762 176.300 -1.214 0.000 1.069 871 M CA 1.960 56.664 55.300 -0.993 0.000 1.110 871 M CB -0.497 31.528 32.600 -0.958 0.000 1.328 871 M HN 0.259 nan 8.290 nan 0.000 0.405 872 L N -0.119 120.689 121.223 -0.690 0.000 2.042 872 L HA -0.281 4.107 4.340 0.079 0.000 0.210 872 L C 2.072 178.795 176.870 -0.246 0.000 1.076 872 L CA 1.129 55.758 54.840 -0.353 0.000 0.749 872 L CB -0.956 40.920 42.059 -0.305 0.000 0.893 872 L HN 0.310 nan 8.230 nan 0.000 0.432 873 D N -0.422 119.836 120.400 -0.236 0.000 2.097 873 D HA -0.178 4.510 4.640 0.079 0.000 0.195 873 D C 2.252 178.483 176.300 -0.114 0.000 0.989 873 D CA 1.435 55.371 54.000 -0.108 0.000 0.827 873 D CB -0.480 40.258 40.800 -0.104 0.000 0.966 873 D HN 0.379 nan 8.370 nan 0.000 0.456 874 C N 0.278 119.405 119.300 -0.289 0.000 2.409 874 C HA -0.137 4.371 4.460 0.079 0.000 0.284 874 C C 1.569 176.432 174.990 -0.212 0.000 1.354 874 C CA 0.040 58.888 59.018 -0.283 0.000 1.787 874 C CB -0.969 26.496 27.740 -0.458 0.000 1.900 874 C HN 0.439 nan 8.230 nan 0.000 0.520 875 W N -0.103 120.994 121.300 -0.338 0.000 3.194 875 W HA 0.286 4.993 4.660 0.078 0.000 0.408 875 W C 0.910 177.377 176.519 -0.086 0.000 1.072 875 W CA -0.801 56.112 57.345 -0.720 0.000 1.953 875 W CB -1.528 27.301 29.460 -1.052 0.000 1.091 875 W HN 0.416 nan 8.180 nan 0.000 0.699 876 H N 3.043 122.228 119.070 0.191 0.000 3.034 876 H HA -0.044 4.559 4.556 0.079 0.000 0.324 876 H C 1.571 177.104 175.328 0.342 0.000 1.015 876 H CA 0.966 57.137 56.048 0.205 0.000 1.429 876 H CB 1.198 31.024 29.762 0.107 0.000 1.429 876 H HN -0.025 nan 8.280 nan 0.000 0.585 877 K N 3.227 123.791 120.400 0.274 0.000 2.089 877 K HA -0.185 4.183 4.320 0.079 0.000 0.210 877 K C 0.480 177.265 176.600 0.309 0.000 1.048 877 K CA 1.095 57.554 56.287 0.286 0.000 0.926 877 K CB -0.310 32.259 32.500 0.116 0.000 0.714 877 K HN 0.460 nan 8.250 nan 0.000 0.448 878 D N 1.333 122.024 120.400 0.485 0.000 2.313 878 D HA 0.056 4.744 4.640 0.079 0.000 0.239 878 D C 1.176 177.559 176.300 0.139 0.000 1.142 878 D CA -0.450 53.682 54.000 0.219 0.000 0.847 878 D CB 1.039 41.911 40.800 0.120 0.000 1.082 878 D HN 0.223 nan 8.370 nan 0.000 0.480 879 R N 3.461 124.016 120.500 0.090 0.000 2.127 879 R HA -0.119 4.269 4.340 0.079 0.000 0.238 879 R C 1.508 177.821 176.300 0.022 0.000 1.134 879 R CA 1.419 57.569 56.100 0.083 0.000 0.975 879 R CB -0.410 29.922 30.300 0.052 0.000 0.865 879 R HN 0.289 nan 8.270 nan 0.000 0.447 880 A N 1.122 123.929 122.820 -0.022 0.000 2.066 880 A HA -0.082 4.285 4.320 0.079 0.000 0.218 880 A C 1.791 179.315 177.584 -0.100 0.000 1.157 880 A CA 0.946 52.953 52.037 -0.051 0.000 0.670 880 A CB -0.181 18.788 19.000 -0.051 0.000 0.804 880 A HN 0.504 nan 8.150 nan 0.000 0.453 881 Q N -0.420 119.272 119.800 -0.180 0.000 2.360 881 Q HA 0.085 4.473 4.340 0.079 0.000 0.202 881 Q C 0.082 175.952 176.000 -0.217 0.000 0.915 881 Q CA -0.186 55.418 55.803 -0.331 0.000 0.943 881 Q CB 0.266 28.513 28.738 -0.818 0.000 1.064 881 Q HN 0.569 nan 8.270 nan 0.000 0.511 882 R N 2.027 122.486 120.500 -0.069 0.000 2.641 882 R HA 0.157 4.545 4.340 0.079 0.000 0.269 882 R C -2.148 174.106 176.300 -0.076 0.000 1.074 882 R CA -1.381 54.710 56.100 -0.015 0.000 1.133 882 R CB -0.208 30.123 30.300 0.052 0.000 1.029 882 R HN 0.001 nan 8.270 nan 0.000 0.488 883 P HA 0.068 nan 4.420 nan 0.000 0.272 883 P C -0.756 176.429 177.300 -0.191 0.000 1.230 883 P CA -0.085 62.940 63.100 -0.126 0.000 0.788 883 P CB 0.716 32.341 31.700 -0.124 0.000 0.949 884 R N 0.485 120.888 120.500 -0.161 0.000 2.549 884 R HA 0.279 4.667 4.340 0.079 0.000 0.267 884 R C 1.328 177.498 176.300 -0.217 0.000 1.045 884 R CA -0.603 55.385 56.100 -0.187 0.000 1.115 884 R CB -0.177 30.081 30.300 -0.070 0.000 1.121 884 R HN 0.356 nan 8.270 nan 0.000 0.543 885 F N 0.868 120.762 119.950 -0.094 0.000 2.202 885 F HA -0.234 4.342 4.527 0.081 0.000 0.301 885 F C 2.578 178.297 175.800 -0.135 0.000 1.082 885 F CA 1.961 59.862 58.000 -0.165 0.000 1.313 885 F CB -0.429 38.462 39.000 -0.181 0.000 1.024 885 F HN 0.537 nan 8.300 nan 0.000 0.495 886 S N -0.736 115.011 115.700 0.078 0.000 2.399 886 S HA -0.246 4.272 4.470 0.079 0.000 0.231 886 S C 1.872 176.474 174.600 0.005 0.000 1.022 886 S CA 1.084 59.305 58.200 0.035 0.000 0.983 886 S CB -0.681 62.536 63.200 0.027 0.000 0.803 886 S HN 0.483 nan 8.310 nan 0.000 0.480 887 Q N 0.683 120.470 119.800 -0.020 0.000 2.079 887 Q HA 0.098 4.486 4.340 0.079 0.000 0.200 887 Q C 2.167 178.146 176.000 -0.036 0.000 0.974 887 Q CA 1.336 57.119 55.803 -0.033 0.000 0.840 887 Q CB -0.349 28.357 28.738 -0.052 0.000 0.898 887 Q HN 0.586 nan 8.270 nan 0.000 0.430 888 I N -0.360 120.173 120.570 -0.061 0.000 2.179 888 I HA -0.281 3.936 4.170 0.079 0.000 0.242 888 I C 2.122 178.231 176.117 -0.013 0.000 1.088 888 I CA 0.852 62.117 61.300 -0.058 0.000 1.357 888 I CB -0.186 37.718 38.000 -0.160 0.000 1.051 888 I HN 0.053 nan 8.210 nan 0.000 0.409 889 V N 0.827 120.734 119.914 -0.012 0.000 2.343 889 V HA -0.278 3.889 4.120 0.079 0.000 0.247 889 V C 2.575 178.678 176.094 0.016 0.000 1.051 889 V CA 2.307 64.612 62.300 0.008 0.000 1.036 889 V CB -0.756 31.073 31.823 0.010 0.000 0.654 889 V HN 0.595 nan 8.190 nan 0.000 0.451 890 S N -0.477 115.228 115.700 0.009 0.000 2.402 890 S HA -0.125 4.393 4.470 0.079 0.000 0.229 890 S C 1.925 176.531 174.600 0.010 0.000 1.021 890 S CA 1.332 59.538 58.200 0.009 0.000 0.974 890 S CB -0.425 62.778 63.200 0.005 0.000 0.800 890 S HN 0.329 nan 8.310 nan 0.000 0.484 891 V N 2.308 122.227 119.914 0.008 0.000 2.343 891 V HA -0.115 4.053 4.120 0.079 0.000 0.247 891 V C 2.503 178.610 176.094 0.022 0.000 1.051 891 V CA 1.701 64.007 62.300 0.010 0.000 1.036 891 V CB -0.857 30.968 31.823 0.004 0.000 0.654 891 V HN 0.447 nan 8.190 nan 0.000 0.451 892 L N -0.349 120.896 121.223 0.037 0.000 2.056 892 L HA -0.152 4.235 4.340 0.079 0.000 0.207 892 L C 2.360 179.249 176.870 0.032 0.000 1.078 892 L CA 1.425 56.292 54.840 0.047 0.000 0.749 892 L CB -0.743 41.364 42.059 0.080 0.000 0.901 892 L HN 0.307 nan 8.230 nan 0.000 0.433 893 D N 0.318 120.734 120.400 0.027 0.000 2.144 893 D HA -0.166 4.522 4.640 0.079 0.000 0.199 893 D C 2.235 178.544 176.300 0.016 0.000 0.984 893 D CA 1.493 55.505 54.000 0.019 0.000 0.834 893 D CB -0.046 40.764 40.800 0.017 0.000 0.955 893 D HN 0.313 nan 8.370 nan 0.000 0.465 894 A N 0.727 123.556 122.820 0.015 0.000 1.877 894 A HA -0.114 4.254 4.320 0.079 0.000 0.216 894 A C 2.315 179.908 177.584 0.015 0.000 1.186 894 A CA 0.795 52.840 52.037 0.013 0.000 0.620 894 A CB -0.843 18.163 19.000 0.011 0.000 0.822 894 A HN 0.237 nan 8.150 nan 0.000 0.443 895 L N -0.649 120.584 121.223 0.018 0.000 2.265 895 L HA -0.152 4.235 4.340 0.079 0.000 0.215 895 L C 2.169 179.049 176.870 0.017 0.000 1.117 895 L CA 0.946 55.797 54.840 0.019 0.000 0.782 895 L CB -0.284 41.787 42.059 0.020 0.000 0.914 895 L HN 0.461 nan 8.230 nan 0.000 0.441 896 I N -0.935 119.645 120.570 0.016 0.000 2.556 896 I HA -0.166 4.052 4.170 0.079 0.000 0.251 896 I C 3.110 179.234 176.117 0.012 0.000 1.105 896 I CA 0.778 62.086 61.300 0.013 0.000 1.436 896 I CB -0.414 37.593 38.000 0.012 0.000 1.139 896 I HN 0.087 nan 8.210 nan 0.000 0.438 897 R N 0.313 120.820 120.500 0.011 0.000 2.115 897 R HA 0.104 4.492 4.340 0.079 0.000 0.226 897 R C 1.426 177.731 176.300 0.010 0.000 1.100 897 R CA 1.400 57.506 56.100 0.009 0.000 0.980 897 R CB -1.071 29.235 30.300 0.009 0.000 0.875 897 R HN 0.314 nan 8.270 nan 0.000 0.445 898 S N 1.194 116.901 115.700 0.011 0.000 2.139 898 S HA 0.350 4.867 4.470 0.079 0.000 0.183 898 S C -2.458 172.151 174.600 0.015 0.000 1.473 898 S CA -1.075 57.132 58.200 0.012 0.000 1.263 898 S CB 1.124 64.331 63.200 0.011 0.000 1.170 898 S HN 0.447 nan 8.310 nan 0.000 0.430 899 P HA 0.000 nan 4.420 nan 0.000 0.216 899 P CA 0.000 63.111 63.100 0.018 0.000 0.800 899 P CB 0.000 31.710 31.700 0.016 0.000 0.726