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 1o23_1_D DATA FIRST_RESID 533 DATA SEQUENCE LTAcPEESPL LVGPMLIEFN IPVDLKLVEQ QNPKVKLGGR YTPMDcISPH DATA SEQUENCE KVAIIIPFRN RQEHLKYWLY YLHPILQRQQ LDYGIYVINQ AGESMFNRAK DATA SEQUENCE LLNVGFKEAL KDYDYNcFVF SDVDLIPMND HNTYRcFSQP RHISVAMDKF DATA SEQUENCE GFSLPYVQYF GGVSALSKQQ FLSINGFPNN YWGWGGEDDD IYNRLAFRGM DATA SEQUENCE SVSRPNAVIG KCRMIRHSRD KKNEPNPQRF DRIAHTKETM LSDGLNSLTY DATA SEQUENCE MVLEVQRYPL YTKITVDIGT PS 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 533 L HA 0.000 nan 4.340 nan 0.000 0.249 533 L C 0.000 176.860 176.870 -0.016 0.000 1.165 533 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 533 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 534 T N 1.303 115.849 114.554 -0.013 0.000 2.874 534 T HA 0.620 4.977 4.350 0.011 0.000 0.281 534 T C 0.386 175.076 174.700 -0.016 0.000 0.994 534 T CA -0.111 61.981 62.100 -0.013 0.000 1.015 534 T CB 1.668 70.531 68.868 -0.008 0.000 1.028 534 T HN 0.628 nan 8.240 nan 0.000 0.523 535 A N 0.406 123.214 122.820 -0.019 0.000 2.366 535 A HA 0.423 4.749 4.320 0.011 0.000 0.249 535 A C 0.654 178.227 177.584 -0.018 0.000 1.084 535 A CA -0.646 51.375 52.037 -0.028 0.000 0.794 535 A CB -0.214 18.764 19.000 -0.037 0.000 1.034 535 A HN 0.987 nan 8.150 nan 0.000 0.491 536 c N 1.979 120.567 118.600 -0.020 0.000 2.700 536 c HA 0.413 4.989 4.570 0.011 0.000 0.397 536 c C -1.602 172.491 174.090 0.005 0.000 1.301 536 c CA -0.499 55.831 56.329 0.001 0.000 2.219 536 c CB -0.381 42.140 42.510 0.018 0.000 2.699 536 c HN 0.735 nan 8.230 nan 0.000 0.669 537 P HA 0.084 nan 4.420 nan 0.000 0.271 537 P C 0.570 177.892 177.300 0.037 0.000 1.216 537 P CA 0.267 63.382 63.100 0.024 0.000 0.771 537 P CB 0.537 32.252 31.700 0.026 0.000 0.864 538 E N 1.143 121.366 120.200 0.037 0.000 2.253 538 E HA -0.184 4.172 4.350 0.011 0.000 0.202 538 E C 0.623 177.265 176.600 0.071 0.000 1.014 538 E CA 1.546 57.979 56.400 0.056 0.000 0.823 538 E CB 0.126 29.854 29.700 0.047 0.000 0.736 538 E HN 0.617 nan 8.360 nan 0.000 0.478 539 E N 0.064 120.298 120.200 0.057 0.000 2.220 539 E HA 0.224 4.581 4.350 0.011 0.000 0.256 539 E C -0.689 175.931 176.600 0.033 0.000 0.881 539 E CA -0.607 55.824 56.400 0.052 0.000 0.766 539 E CB 1.318 31.058 29.700 0.066 0.000 1.187 539 E HN -0.170 nan 8.360 nan 0.000 0.419 540 S N 4.320 120.032 115.700 0.019 0.000 2.563 540 S HA 0.041 4.518 4.470 0.011 0.000 0.294 540 S C -1.172 173.423 174.600 -0.009 0.000 1.279 540 S CA -0.558 57.647 58.200 0.008 0.000 1.069 540 S CB 0.363 63.561 63.200 -0.004 0.000 0.828 540 S HN 0.459 nan 8.310 nan 0.000 0.497 541 P HA 0.042 nan 4.420 nan 0.000 0.241 541 P C 0.961 178.260 177.300 -0.003 0.000 1.191 541 P CA 0.523 63.628 63.100 0.008 0.000 0.771 541 P CB 0.050 31.760 31.700 0.015 0.000 0.929 542 L N -1.522 119.691 121.223 -0.017 0.000 2.375 542 L HA 0.061 4.407 4.340 0.011 0.000 0.215 542 L C 0.850 177.689 176.870 -0.051 0.000 1.108 542 L CA -0.281 54.544 54.840 -0.025 0.000 0.830 542 L CB -0.723 41.324 42.059 -0.021 0.000 0.959 542 L HN -0.091 nan 8.230 nan 0.000 0.457 543 L N 0.040 121.204 121.223 -0.099 0.000 2.605 543 L HA -0.141 4.205 4.340 0.011 0.000 0.296 543 L C 1.058 177.897 176.870 -0.050 0.000 1.255 543 L CA 0.864 55.601 54.840 -0.171 0.000 0.879 543 L CB 0.419 42.190 42.059 -0.479 0.000 1.124 543 L HN -0.166 nan 8.230 nan 0.000 0.507 544 V N 1.643 121.545 119.914 -0.020 0.000 3.604 544 V HA 0.504 4.630 4.120 0.011 0.000 0.277 544 V C 1.048 177.201 176.094 0.098 0.000 1.399 544 V CA 1.056 63.379 62.300 0.038 0.000 1.034 544 V CB -0.003 31.820 31.823 -0.000 0.000 0.824 544 V HN 1.174 nan 8.190 nan 0.000 0.439 545 G N 1.554 110.458 108.800 0.174 0.000 2.499 545 G HA2 -0.155 3.811 3.960 0.011 0.000 0.232 545 G HA3 -0.155 3.811 3.960 0.011 0.000 0.232 545 G C -2.507 172.432 174.900 0.065 0.000 1.251 545 G CA -0.228 44.992 45.100 0.200 0.000 0.917 545 G HN 0.375 nan 8.290 nan 0.000 0.580 546 P HA 0.304 nan 4.420 nan 0.000 0.265 546 P C -0.242 177.036 177.300 -0.038 0.000 1.187 546 P CA 0.800 63.879 63.100 -0.036 0.000 0.766 546 P CB 0.328 31.991 31.700 -0.062 0.000 0.820 547 M N 1.662 121.226 119.600 -0.060 0.000 2.572 547 M HA 0.334 4.821 4.480 0.011 0.000 0.299 547 M C -0.476 175.777 176.300 -0.079 0.000 1.205 547 M CA -1.281 53.984 55.300 -0.057 0.000 0.876 547 M CB 2.100 34.665 32.600 -0.058 0.000 1.728 547 M HN 0.073 nan 8.290 nan 0.000 0.458 548 L N 3.683 124.875 121.223 -0.052 0.000 2.315 548 L HA 0.424 4.770 4.340 0.011 0.000 0.283 548 L C -1.217 175.591 176.870 -0.102 0.000 1.089 548 L CA 0.159 54.960 54.840 -0.065 0.000 0.833 548 L CB 0.070 42.116 42.059 -0.023 0.000 1.170 548 L HN 0.433 nan 8.230 nan 0.000 0.442 549 I N 5.465 125.892 120.570 -0.239 0.000 2.382 549 I HA 0.449 4.626 4.170 0.011 0.000 0.286 549 I C -0.152 175.607 176.117 -0.596 0.000 1.002 549 I CA -0.332 60.660 61.300 -0.513 0.000 1.135 549 I CB 1.148 38.772 38.000 -0.626 0.000 1.288 549 I HN 0.657 nan 8.210 nan 0.000 0.448 550 E N 5.337 125.210 120.200 -0.545 0.000 2.367 550 E HA 0.478 4.835 4.350 0.011 0.000 0.273 550 E C -1.245 174.962 176.600 -0.656 0.000 0.903 550 E CA -0.522 55.523 56.400 -0.592 0.000 0.764 550 E CB 2.483 32.066 29.700 -0.194 0.000 1.252 550 E HN 0.351 nan 8.360 nan 0.000 0.446 551 F N 1.435 121.281 119.950 -0.173 0.000 2.831 551 F HA 0.332 4.866 4.527 0.012 0.000 0.355 551 F C 0.941 176.636 175.800 -0.175 0.000 1.341 551 F CA -0.383 57.325 58.000 -0.487 0.000 1.201 551 F CB 0.233 38.835 39.000 -0.663 0.000 1.058 551 F HN 0.272 nan 8.300 nan 0.000 0.514 552 N N 0.662 119.419 118.700 0.095 0.000 2.499 552 N HA 0.089 4.835 4.740 0.011 0.000 0.182 552 N C 0.453 176.057 175.510 0.156 0.000 1.034 552 N CA 0.336 53.457 53.050 0.118 0.000 0.882 552 N CB 0.791 39.312 38.487 0.056 0.000 1.125 552 N HN 0.272 nan 8.380 nan 0.000 0.436 553 I N 3.379 124.036 120.570 0.145 0.000 2.371 553 I HA 0.293 4.470 4.170 0.011 0.000 0.290 553 I C -2.441 173.724 176.117 0.080 0.000 1.028 553 I CA -2.494 58.856 61.300 0.083 0.000 1.345 553 I CB 0.737 38.744 38.000 0.011 0.000 1.407 553 I HN -0.115 nan 8.210 nan 0.000 0.501 554 P HA 0.121 nan 4.420 nan 0.000 0.266 554 P C -1.056 176.110 177.300 -0.224 0.000 1.195 554 P CA -0.215 62.831 63.100 -0.090 0.000 0.768 554 P CB 0.520 32.191 31.700 -0.048 0.000 0.838 555 V N 0.021 119.709 119.914 -0.377 0.000 2.612 555 V HA 0.536 4.663 4.120 0.011 0.000 0.301 555 V C -0.451 175.534 176.094 -0.182 0.000 1.046 555 V CA -0.601 61.481 62.300 -0.362 0.000 0.946 555 V CB 1.799 33.331 31.823 -0.484 0.000 1.003 555 V HN 0.376 nan 8.190 nan 0.000 0.459 556 D N 3.772 124.112 120.400 -0.100 0.000 2.441 556 D HA 0.343 4.990 4.640 0.011 0.000 0.231 556 D C 0.984 177.281 176.300 -0.006 0.000 1.073 556 D CA -0.319 53.655 54.000 -0.044 0.000 0.850 556 D CB 1.440 42.225 40.800 -0.026 0.000 1.062 556 D HN 0.643 nan 8.370 nan 0.000 0.524 557 L N 2.982 124.204 121.223 -0.002 0.000 2.129 557 L HA -0.193 4.154 4.340 0.011 0.000 0.212 557 L C 2.228 179.117 176.870 0.031 0.000 1.087 557 L CA 0.853 55.713 54.840 0.033 0.000 0.757 557 L CB -0.200 41.879 42.059 0.033 0.000 0.896 557 L HN 0.308 nan 8.230 nan 0.000 0.434 558 K N -0.158 120.252 120.400 0.017 0.000 2.057 558 K HA -0.129 4.197 4.320 0.011 0.000 0.207 558 K C 2.085 178.693 176.600 0.014 0.000 1.049 558 K CA 1.030 57.326 56.287 0.014 0.000 0.931 558 K CB -0.411 32.094 32.500 0.009 0.000 0.714 558 K HN 0.219 nan 8.250 nan 0.000 0.440 559 L N 0.913 122.146 121.223 0.018 0.000 2.017 559 L HA -0.140 4.207 4.340 0.011 0.000 0.208 559 L C 2.492 179.380 176.870 0.031 0.000 1.073 559 L CA 1.227 56.081 54.840 0.024 0.000 0.745 559 L CB -1.014 41.063 42.059 0.031 0.000 0.894 559 L HN -0.092 nan 8.230 nan 0.000 0.432 560 V N 0.000 119.947 119.914 0.055 0.000 2.332 560 V HA -0.314 3.813 4.120 0.011 0.000 0.248 560 V C 2.561 178.655 176.094 -0.000 0.000 1.055 560 V CA 1.954 64.286 62.300 0.053 0.000 1.038 560 V CB -0.556 31.333 31.823 0.110 0.000 0.651 560 V HN 0.519 nan 8.190 nan 0.000 0.450 561 E N -0.092 120.110 120.200 0.003 0.000 2.106 561 E HA -0.305 4.051 4.350 0.011 0.000 0.192 561 E C 2.302 178.884 176.600 -0.030 0.000 0.984 561 E CA 1.519 57.904 56.400 -0.024 0.000 0.806 561 E CB -0.113 29.583 29.700 -0.005 0.000 0.750 561 E HN 0.723 nan 8.360 nan 0.000 0.458 562 Q N 0.136 119.928 119.800 -0.014 0.000 2.119 562 Q HA -0.200 4.147 4.340 0.011 0.000 0.201 562 Q C 1.771 177.757 176.000 -0.023 0.000 0.972 562 Q CA 1.544 57.338 55.803 -0.014 0.000 0.847 562 Q CB 0.105 28.840 28.738 -0.005 0.000 0.903 562 Q HN 0.374 nan 8.270 nan 0.000 0.433 563 Q N -0.362 119.421 119.800 -0.028 0.000 2.444 563 Q HA 0.073 4.420 4.340 0.011 0.000 0.206 563 Q C -0.164 175.797 176.000 -0.064 0.000 0.948 563 Q CA 0.166 55.943 55.803 -0.044 0.000 0.946 563 Q CB 0.527 29.234 28.738 -0.052 0.000 1.027 563 Q HN 0.284 nan 8.270 nan 0.000 0.513 564 N N 0.653 119.310 118.700 -0.072 0.000 2.672 564 N HA 0.105 4.851 4.740 0.011 0.000 0.295 564 N C -2.198 173.267 175.510 -0.074 0.000 1.924 564 N CA -0.815 52.178 53.050 -0.096 0.000 0.851 564 N CB 1.146 39.536 38.487 -0.161 0.000 1.281 564 N HN 0.080 nan 8.380 nan 0.000 0.494 565 P HA -0.175 nan 4.420 nan 0.000 0.217 565 P C 0.958 178.256 177.300 -0.004 0.000 1.151 565 P CA 1.283 64.370 63.100 -0.023 0.000 0.849 565 P CB 0.547 32.239 31.700 -0.013 0.000 0.787 566 K N -0.438 119.983 120.400 0.035 0.000 2.362 566 K HA 0.033 4.360 4.320 0.011 0.000 0.200 566 K C 0.660 177.341 176.600 0.135 0.000 1.046 566 K CA 0.228 56.584 56.287 0.114 0.000 0.952 566 K CB -0.741 31.934 32.500 0.292 0.000 0.753 566 K HN 0.064 nan 8.250 nan 0.000 0.466 567 V N 2.973 122.915 119.914 0.046 0.000 2.508 567 V HA 0.034 4.161 4.120 0.011 0.000 0.281 567 V C 0.293 176.357 176.094 -0.049 0.000 1.041 567 V CA -0.237 62.054 62.300 -0.015 0.000 1.016 567 V CB 0.678 32.382 31.823 -0.199 0.000 0.984 567 V HN 0.197 nan 8.190 nan 0.000 0.478 568 K N 4.152 124.520 120.400 -0.055 0.000 2.168 568 K HA 0.526 4.853 4.320 0.011 0.000 0.239 568 K C -0.268 176.293 176.600 -0.064 0.000 0.999 568 K CA -1.091 55.157 56.287 -0.064 0.000 0.900 568 K CB 1.256 33.708 32.500 -0.080 0.000 1.111 568 K HN 0.379 nan 8.250 nan 0.000 0.452 569 L N 1.871 123.056 121.223 -0.063 0.000 2.769 569 L HA -0.209 4.138 4.340 0.011 0.000 0.293 569 L C 0.847 177.671 176.870 -0.076 0.000 1.224 569 L CA 2.584 57.383 54.840 -0.067 0.000 0.906 569 L CB -0.934 41.084 42.059 -0.069 0.000 1.193 569 L HN 1.118 nan 8.230 nan 0.000 0.488 570 G N 2.888 111.638 108.800 -0.084 0.000 2.194 570 G HA2 -0.149 3.818 3.960 0.011 0.000 0.236 570 G HA3 -0.149 3.818 3.960 0.011 0.000 0.236 570 G C 0.944 175.800 174.900 -0.074 0.000 0.987 570 G CA 0.233 45.270 45.100 -0.106 0.000 0.635 570 G HN 2.047 nan 8.290 nan 0.000 0.520 571 G N -0.698 108.103 108.800 0.001 0.000 2.248 571 G HA2 -0.096 3.870 3.960 0.011 0.000 0.252 571 G HA3 -0.096 3.870 3.960 0.011 0.000 0.252 571 G C 0.006 174.963 174.900 0.095 0.000 1.085 571 G CA 0.736 45.920 45.100 0.142 0.000 0.845 571 G HN 0.842 nan 8.290 nan 0.000 0.494 572 R N -0.881 119.596 120.500 -0.039 0.000 2.589 572 R HA 0.708 5.055 4.340 0.011 0.000 0.293 572 R C -0.983 175.193 176.300 -0.207 0.000 0.963 572 R CA -0.807 55.209 56.100 -0.140 0.000 0.905 572 R CB 1.990 32.199 30.300 -0.151 0.000 1.144 572 R HN 0.411 nan 8.270 nan 0.000 0.459 573 Y N -0.238 119.717 120.300 -0.576 0.000 2.534 573 Y HA 0.449 5.005 4.550 0.011 0.000 0.345 573 Y C -1.298 174.393 175.900 -0.349 0.000 1.031 573 Y CA -0.320 57.481 58.100 -0.498 0.000 1.022 573 Y CB 2.530 40.575 38.460 -0.692 0.000 1.292 573 Y HN 0.512 nan 8.280 nan 0.000 0.459 574 T N 6.484 120.370 114.554 -1.113 0.000 3.032 574 T HA 0.366 4.723 4.350 0.011 0.000 0.312 574 T C -2.996 171.098 174.700 -1.009 0.000 1.078 574 T CA -1.272 60.382 62.100 -0.743 0.000 1.028 574 T CB 1.933 70.554 68.868 -0.413 0.000 1.091 574 T HN 0.350 nan 8.240 nan 0.000 0.457 575 P HA 0.212 nan 4.420 nan 0.000 0.268 575 P C 0.460 177.641 177.300 -0.198 0.000 1.205 575 P CA -0.251 62.697 63.100 -0.254 0.000 0.771 575 P CB 0.323 32.022 31.700 -0.001 0.000 0.858 576 M N -0.261 119.268 119.600 -0.119 0.000 2.576 576 M HA 0.319 4.805 4.480 0.011 0.000 0.322 576 M C -0.870 175.409 176.300 -0.036 0.000 1.184 576 M CA 0.502 55.751 55.300 -0.085 0.000 0.967 576 M CB 0.177 32.731 32.600 -0.076 0.000 1.372 576 M HN -0.014 nan 8.290 nan 0.000 0.509 577 D N 0.601 120.991 120.400 -0.017 0.000 2.531 577 D HA 0.177 4.824 4.640 0.011 0.000 0.263 577 D C 0.741 177.037 176.300 -0.006 0.000 1.057 577 D CA 0.379 54.377 54.000 -0.002 0.000 0.909 577 D CB 0.706 41.517 40.800 0.018 0.000 1.236 577 D HN 0.649 nan 8.370 nan 0.000 0.494 578 c N -0.640 117.956 118.600 -0.007 0.000 3.318 578 c HA 0.723 5.299 4.570 0.011 0.000 0.329 578 c C -0.784 173.294 174.090 -0.020 0.000 1.449 578 c CA -1.400 54.922 56.329 -0.010 0.000 1.397 578 c CB 0.690 43.201 42.510 0.002 0.000 1.810 578 c HN 0.058 nan 8.230 nan 0.000 0.449 579 I N 2.226 122.781 120.570 -0.024 0.000 2.339 579 I HA 0.417 4.593 4.170 0.011 0.000 0.290 579 I C 0.302 176.394 176.117 -0.042 0.000 0.994 579 I CA 0.303 61.584 61.300 -0.033 0.000 1.191 579 I CB 1.599 39.578 38.000 -0.035 0.000 1.343 579 I HN 0.776 nan 8.210 nan 0.000 0.458 580 S N 7.427 123.105 115.700 -0.036 0.000 2.508 580 S HA 0.436 4.913 4.470 0.011 0.000 0.284 580 S C -1.211 173.310 174.600 -0.133 0.000 1.192 580 S CA -1.412 56.745 58.200 -0.072 0.000 1.070 580 S CB 1.162 64.380 63.200 0.029 0.000 1.004 580 S HN 0.502 nan 8.310 nan 0.000 0.493 581 P HA 0.049 nan 4.420 nan 0.000 0.236 581 P C -0.511 176.649 177.300 -0.232 0.000 1.177 581 P CA 0.393 63.319 63.100 -0.291 0.000 0.773 581 P CB -0.028 31.458 31.700 -0.358 0.000 0.878 582 H N 1.485 120.583 119.070 0.046 0.000 2.820 582 H HA 0.307 4.870 4.556 0.011 0.000 0.278 582 H C 0.166 175.568 175.328 0.123 0.000 1.142 582 H CA -0.277 55.811 56.048 0.066 0.000 1.346 582 H CB 0.389 30.191 29.762 0.066 0.000 1.438 582 H HN 0.107 nan 8.280 nan 0.000 0.473 583 K N 3.349 123.879 120.400 0.217 0.000 2.290 583 K HA 0.293 4.619 4.320 0.011 0.000 0.250 583 K C -0.454 176.347 176.600 0.334 0.000 1.092 583 K CA -0.432 56.026 56.287 0.285 0.000 1.006 583 K CB 1.041 33.631 32.500 0.151 0.000 1.549 583 K HN 0.215 nan 8.250 nan 0.000 0.436 584 V N 2.074 122.197 119.914 0.347 0.000 2.407 584 V HA 0.387 4.514 4.120 0.011 0.000 0.278 584 V C 0.225 176.325 176.094 0.009 0.000 1.037 584 V CA -0.953 61.429 62.300 0.137 0.000 0.900 584 V CB 1.188 33.104 31.823 0.155 0.000 0.983 584 V HN 0.679 nan 8.190 nan 0.000 0.459 585 A N 6.511 128.978 122.820 -0.589 0.000 2.276 585 A HA 0.813 5.139 4.320 0.011 0.000 0.316 585 A C -0.461 176.910 177.584 -0.354 0.000 1.229 585 A CA -0.508 51.013 52.037 -0.861 0.000 0.851 585 A CB 0.345 18.362 19.000 -1.639 0.000 1.165 585 A HN 0.807 nan 8.150 nan 0.000 0.513 586 I N 3.646 124.199 120.570 -0.029 0.000 2.330 586 I HA 0.305 4.482 4.170 0.011 0.000 0.289 586 I C -0.603 175.529 176.117 0.026 0.000 1.001 586 I CA -0.133 61.182 61.300 0.024 0.000 1.193 586 I CB 1.211 39.331 38.000 0.201 0.000 1.345 586 I HN 0.495 nan 8.210 nan 0.000 0.461 587 I N 7.448 127.983 120.570 -0.058 0.000 2.339 587 I HA 0.402 4.579 4.170 0.011 0.000 0.290 587 I C -0.308 175.848 176.117 0.066 0.000 0.994 587 I CA -0.416 60.905 61.300 0.034 0.000 1.191 587 I CB 1.423 39.458 38.000 0.059 0.000 1.343 587 I HN 0.405 nan 8.210 nan 0.000 0.458 588 I N 8.672 129.253 120.570 0.018 0.000 2.382 588 I HA 0.308 4.485 4.170 0.011 0.000 0.285 588 I C -2.189 174.004 176.117 0.126 0.000 1.007 588 I CA -2.068 59.221 61.300 -0.017 0.000 1.142 588 I CB 1.654 39.499 38.000 -0.258 0.000 1.289 588 I HN 0.274 nan 8.210 nan 0.000 0.453 589 P HA 0.116 nan 4.420 nan 0.000 0.268 589 P C -1.050 176.516 177.300 0.443 0.000 1.205 589 P CA 0.249 63.528 63.100 0.299 0.000 0.771 589 P CB 0.960 32.856 31.700 0.326 0.000 0.858 590 F N 2.239 122.368 119.950 0.298 0.000 2.665 590 F HA 0.598 5.130 4.527 0.009 0.000 0.308 590 F C -1.043 174.959 175.800 0.336 0.000 1.112 590 F CA -0.692 57.454 58.000 0.243 0.000 0.972 590 F CB 2.016 41.066 39.000 0.084 0.000 1.295 590 F HN 0.239 nan 8.300 nan 0.000 0.440 591 R N 4.423 124.601 120.500 -0.537 0.000 3.262 591 R HA 0.159 4.506 4.340 0.011 0.000 0.270 591 R C -1.221 174.696 176.300 -0.639 0.000 1.147 591 R CA -0.355 55.544 56.100 -0.335 0.000 1.189 591 R CB 0.977 31.399 30.300 0.204 0.000 1.271 591 R HN 0.932 nan 8.270 nan 0.000 0.447 592 N N 2.378 120.745 118.700 -0.554 0.000 2.727 592 N HA -0.192 4.554 4.740 0.011 0.000 0.249 592 N C -0.318 174.891 175.510 -0.502 0.000 1.048 592 N CA 0.745 53.569 53.050 -0.377 0.000 0.714 592 N CB -0.418 37.943 38.487 -0.210 0.000 0.959 592 N HN 0.631 nan 8.380 nan 0.000 0.544 593 R N -0.029 119.997 120.500 -0.790 0.000 2.690 593 R HA 0.151 4.498 4.340 0.011 0.000 0.419 593 R C 1.405 177.693 176.300 -0.019 0.000 1.090 593 R CA -0.373 55.433 56.100 -0.489 0.000 1.064 593 R CB 0.405 30.406 30.300 -0.499 0.000 1.391 593 R HN 0.239 nan 8.270 nan 0.000 0.586 594 Q N 1.395 121.274 119.800 0.132 0.000 2.096 594 Q HA -0.195 4.152 4.340 0.011 0.000 0.208 594 Q C 1.369 177.423 176.000 0.090 0.000 0.993 594 Q CA 1.913 57.842 55.803 0.211 0.000 0.862 594 Q CB 0.241 29.064 28.738 0.142 0.000 0.915 594 Q HN 0.122 nan 8.270 nan 0.000 0.416 595 E N -0.700 119.509 120.200 0.015 0.000 2.085 595 E HA -0.192 4.165 4.350 0.011 0.000 0.194 595 E C 2.015 178.746 176.600 0.219 0.000 0.994 595 E CA 1.348 57.781 56.400 0.055 0.000 0.801 595 E CB -0.391 29.334 29.700 0.043 0.000 0.743 595 E HN 0.557 nan 8.360 nan 0.000 0.453 596 H N 0.405 119.547 119.070 0.119 0.000 2.389 596 H HA -0.000 4.564 4.556 0.014 0.000 0.299 596 H C 2.213 177.676 175.328 0.225 0.000 1.081 596 H CA 0.488 56.632 56.048 0.159 0.000 1.345 596 H CB -0.548 29.235 29.762 0.035 0.000 1.393 596 H HN 0.083 nan 8.280 nan 0.000 0.520 597 L N 0.647 122.041 121.223 0.286 0.000 2.079 597 L HA -0.215 4.132 4.340 0.011 0.000 0.210 597 L C 2.025 179.006 176.870 0.185 0.000 1.081 597 L CA 1.522 56.471 54.840 0.180 0.000 0.752 597 L CB -0.175 41.882 42.059 -0.003 0.000 0.896 597 L HN 0.256 nan 8.230 nan 0.000 0.433 598 K N -1.103 119.362 120.400 0.107 0.000 2.097 598 K HA -0.205 4.122 4.320 0.011 0.000 0.205 598 K C 1.953 178.607 176.600 0.091 0.000 1.050 598 K CA 1.528 57.832 56.287 0.029 0.000 0.938 598 K CB -0.231 32.190 32.500 -0.130 0.000 0.718 598 K HN 0.330 nan 8.250 nan 0.000 0.442 599 Y N -0.967 119.489 120.300 0.259 0.000 2.242 599 Y HA -0.243 4.313 4.550 0.010 0.000 0.291 599 Y C 2.300 178.480 175.900 0.466 0.000 1.137 599 Y CA 0.806 59.125 58.100 0.366 0.000 1.181 599 Y CB -0.127 38.570 38.460 0.395 0.000 0.989 599 Y HN 0.231 nan 8.280 nan 0.000 0.527 600 W N 0.699 122.216 121.300 0.361 0.000 2.355 600 W HA -0.227 4.439 4.660 0.011 0.000 0.309 600 W C 1.765 178.378 176.519 0.158 0.000 1.206 600 W CA 1.907 59.400 57.345 0.247 0.000 1.284 600 W CB -0.432 29.105 29.460 0.130 0.000 1.145 600 W HN -0.050 nan 8.180 nan 0.000 0.502 601 L N -0.876 120.614 121.223 0.445 0.000 2.017 601 L HA -0.254 4.092 4.340 0.011 0.000 0.208 601 L C 2.427 179.391 176.870 0.156 0.000 1.073 601 L CA 1.713 56.722 54.840 0.281 0.000 0.745 601 L CB -1.601 40.687 42.059 0.381 0.000 0.894 601 L HN 0.057 nan 8.230 nan 0.000 0.432 602 Y N -0.136 120.183 120.300 0.033 0.000 2.139 602 Y HA -0.370 4.187 4.550 0.012 0.000 0.282 602 Y C 2.274 178.033 175.900 -0.235 0.000 1.179 602 Y CA 1.828 59.854 58.100 -0.123 0.000 1.161 602 Y CB -0.415 37.905 38.460 -0.233 0.000 0.970 602 Y HN 0.075 nan 8.280 nan 0.000 0.511 603 Y N -2.068 118.200 120.300 -0.053 0.000 2.301 603 Y HA -0.103 4.453 4.550 0.010 0.000 0.295 603 Y C 2.334 177.981 175.900 -0.420 0.000 1.126 603 Y CA 0.294 58.249 58.100 -0.243 0.000 1.154 603 Y CB -0.244 38.168 38.460 -0.080 0.000 1.075 603 Y HN 0.025 nan 8.280 nan 0.000 0.534 604 L N -0.206 120.713 121.223 -0.508 0.000 2.046 604 L HA -0.251 4.096 4.340 0.011 0.000 0.208 604 L C 2.289 178.788 176.870 -0.618 0.000 1.077 604 L CA 1.905 56.238 54.840 -0.845 0.000 0.747 604 L CB -1.402 39.579 42.059 -1.797 0.000 0.896 604 L HN 0.398 nan 8.230 nan 0.000 0.432 605 H N -0.153 118.685 119.070 -0.388 0.000 2.289 605 H HA -0.131 4.432 4.556 0.010 0.000 0.296 605 H C -0.256 174.926 175.328 -0.243 0.000 1.091 605 H CA 1.928 57.847 56.048 -0.214 0.000 1.274 605 H CB -1.565 28.156 29.762 -0.069 0.000 1.364 605 H HN 0.257 nan 8.280 nan 0.000 0.490 606 P HA -0.102 nan 4.420 nan 0.000 0.215 606 P C 1.807 178.991 177.300 -0.194 0.000 1.153 606 P CA 1.148 64.148 63.100 -0.168 0.000 0.853 606 P CB -0.130 31.452 31.700 -0.197 0.000 0.788 607 I N -1.534 118.886 120.570 -0.249 0.000 2.252 607 I HA -0.210 3.967 4.170 0.011 0.000 0.245 607 I C 2.121 178.059 176.117 -0.299 0.000 1.102 607 I CA 1.285 62.421 61.300 -0.273 0.000 1.385 607 I CB -0.631 37.161 38.000 -0.347 0.000 1.064 607 I HN -0.123 nan 8.210 nan 0.000 0.414 608 L N -0.168 120.814 121.223 -0.402 0.000 2.141 608 L HA -0.202 4.144 4.340 0.011 0.000 0.209 608 L C 2.526 179.307 176.870 -0.148 0.000 1.094 608 L CA 1.232 55.817 54.840 -0.425 0.000 0.763 608 L CB -0.565 40.907 42.059 -0.978 0.000 0.908 608 L HN 0.283 nan 8.230 nan 0.000 0.437 609 Q N -0.361 119.345 119.800 -0.157 0.000 2.083 609 Q HA -0.129 4.217 4.340 0.011 0.000 0.198 609 Q C 2.380 178.338 176.000 -0.071 0.000 0.969 609 Q CA 1.078 56.748 55.803 -0.221 0.000 0.838 609 Q CB -0.004 28.454 28.738 -0.466 0.000 0.900 609 Q HN 0.360 nan 8.270 nan 0.000 0.436 610 R N 0.506 120.948 120.500 -0.097 0.000 2.127 610 R HA -0.142 4.204 4.340 0.011 0.000 0.238 610 R C 1.699 177.978 176.300 -0.036 0.000 1.134 610 R CA 1.168 57.230 56.100 -0.064 0.000 0.975 610 R CB 0.028 30.271 30.300 -0.096 0.000 0.865 610 R HN 0.362 nan 8.270 nan 0.000 0.447 611 Q N 0.420 120.197 119.800 -0.039 0.000 2.415 611 Q HA -0.027 4.319 4.340 0.011 0.000 0.206 611 Q C -0.450 175.607 176.000 0.096 0.000 0.946 611 Q CA 0.064 55.867 55.803 -0.001 0.000 0.951 611 Q CB 0.396 29.116 28.738 -0.030 0.000 1.026 611 Q HN 0.270 nan 8.270 nan 0.000 0.510 612 Q N 0.427 120.313 119.800 0.143 0.000 2.443 612 Q HA -0.198 4.148 4.340 0.011 0.000 0.337 612 Q C -0.980 175.189 176.000 0.281 0.000 1.401 612 Q CA 0.378 56.315 55.803 0.223 0.000 0.943 612 Q CB -1.825 27.002 28.738 0.149 0.000 1.177 612 Q HN 0.413 nan 8.270 nan 0.000 0.394 613 L N -0.204 121.242 121.223 0.371 0.000 2.334 613 L HA 0.527 4.873 4.340 0.011 0.000 0.272 613 L C 0.297 177.455 176.870 0.481 0.000 1.020 613 L CA -1.001 54.084 54.840 0.408 0.000 0.812 613 L CB 1.185 43.465 42.059 0.369 0.000 1.264 613 L HN -0.007 nan 8.230 nan 0.000 0.439 614 D N 1.392 122.009 120.400 0.361 0.000 2.485 614 D HA 0.273 4.920 4.640 0.011 0.000 0.221 614 D C -1.082 175.429 176.300 0.352 0.000 1.112 614 D CA -0.167 53.974 54.000 0.235 0.000 0.911 614 D CB 0.158 41.051 40.800 0.155 0.000 1.019 614 D HN 0.301 nan 8.370 nan 0.000 0.516 615 Y N 0.530 120.998 120.300 0.281 0.000 2.587 615 Y HA 0.868 5.424 4.550 0.010 0.000 0.337 615 Y C -0.138 175.968 175.900 0.343 0.000 1.065 615 Y CA -1.525 56.770 58.100 0.325 0.000 1.126 615 Y CB 1.495 40.112 38.460 0.262 0.000 1.279 615 Y HN 0.183 nan 8.280 nan 0.000 0.489 616 G N 2.483 111.652 108.800 0.614 0.000 2.643 616 G HA2 0.579 4.545 3.960 0.011 0.000 0.305 616 G HA3 0.579 4.545 3.960 0.011 0.000 0.305 616 G C -1.764 173.410 174.900 0.458 0.000 1.387 616 G CA -0.845 44.556 45.100 0.502 0.000 0.982 616 G HN 0.521 nan 8.290 nan 0.000 0.501 617 I N 2.293 123.015 120.570 0.254 0.000 2.304 617 I HA 0.327 4.504 4.170 0.011 0.000 0.291 617 I C -0.900 175.163 176.117 -0.090 0.000 1.018 617 I CA -1.337 60.088 61.300 0.208 0.000 1.260 617 I CB 0.328 38.518 38.000 0.317 0.000 1.390 617 I HN 0.315 nan 8.210 nan 0.000 0.475 618 Y N 5.036 125.363 120.300 0.044 0.000 2.364 618 Y HA 0.496 5.052 4.550 0.011 0.000 0.340 618 Y C 0.139 176.023 175.900 -0.026 0.000 0.975 618 Y CA -1.026 57.098 58.100 0.040 0.000 1.089 618 Y CB 1.967 40.435 38.460 0.014 0.000 1.192 618 Y HN 0.180 nan 8.280 nan 0.000 0.454 619 V N 5.682 125.649 119.914 0.089 0.000 2.313 619 V HA 0.300 4.426 4.120 0.011 0.000 0.278 619 V C -0.473 175.658 176.094 0.062 0.000 1.017 619 V CA -0.720 61.554 62.300 -0.044 0.000 0.823 619 V CB 0.859 32.494 31.823 -0.313 0.000 1.010 619 V HN 0.494 nan 8.190 nan 0.000 0.443 620 I N 4.217 124.861 120.570 0.123 0.000 2.281 620 I HA 0.251 4.427 4.170 0.011 0.000 0.293 620 I C 0.396 176.643 176.117 0.217 0.000 1.085 620 I CA -0.277 61.110 61.300 0.145 0.000 1.257 620 I CB 0.038 38.103 38.000 0.108 0.000 1.430 620 I HN 0.545 nan 8.210 nan 0.000 0.489 621 N N 5.560 124.403 118.700 0.238 0.000 2.408 621 N HA 0.056 4.802 4.740 0.011 0.000 0.257 621 N C -0.112 175.542 175.510 0.241 0.000 1.064 621 N CA -0.154 53.115 53.050 0.366 0.000 0.952 621 N CB 0.778 39.483 38.487 0.364 0.000 1.093 621 N HN 0.516 nan 8.380 nan 0.000 0.490 622 Q N 2.834 122.760 119.800 0.210 0.000 2.293 622 Q HA 0.375 4.721 4.340 0.011 0.000 0.263 622 Q C -0.548 175.544 176.000 0.153 0.000 1.002 622 Q CA -0.667 55.208 55.803 0.119 0.000 0.910 622 Q CB 0.570 29.311 28.738 0.005 0.000 1.185 622 Q HN 0.736 nan 8.270 nan 0.000 0.401 623 A N 3.390 126.292 122.820 0.138 0.000 2.332 623 A HA 0.725 5.052 4.320 0.011 0.000 0.258 623 A C 0.559 178.213 177.584 0.116 0.000 1.087 623 A CA 0.561 52.675 52.037 0.129 0.000 0.802 623 A CB 0.217 19.289 19.000 0.119 0.000 1.042 623 A HN 1.141 nan 8.150 nan 0.000 0.489 624 G N 0.265 109.126 108.800 0.102 0.000 2.627 624 G HA2 -0.003 3.963 3.960 0.011 0.000 0.214 624 G HA3 -0.003 3.963 3.960 0.011 0.000 0.214 624 G C -0.139 174.815 174.900 0.089 0.000 1.331 624 G CA 0.292 45.444 45.100 0.087 0.000 0.891 624 G HN 1.657 nan 8.290 nan 0.000 0.539 625 E N -1.261 118.985 120.200 0.077 0.000 2.921 625 E HA 0.445 4.802 4.350 0.011 0.000 0.203 625 E C 0.717 177.362 176.600 0.076 0.000 0.975 625 E CA 0.325 56.770 56.400 0.076 0.000 1.225 625 E CB 0.347 30.079 29.700 0.054 0.000 1.048 625 E HN 0.988 nan 8.360 nan 0.000 0.477 626 S N 0.264 116.012 115.700 0.080 0.000 2.713 626 S HA 0.452 4.928 4.470 0.011 0.000 0.277 626 S C 0.759 175.443 174.600 0.140 0.000 1.168 626 S CA -0.892 57.346 58.200 0.064 0.000 0.994 626 S CB 0.678 63.876 63.200 -0.003 0.000 1.054 626 S HN 0.097 nan 8.310 nan 0.000 0.555 627 M N 1.414 121.098 119.600 0.141 0.000 2.243 627 M HA 0.077 4.564 4.480 0.011 0.000 0.365 627 M C -0.207 176.348 176.300 0.426 0.000 1.327 627 M CA 0.101 55.565 55.300 0.272 0.000 0.918 627 M CB -1.145 31.620 32.600 0.276 0.000 1.894 627 M HN 0.770 nan 8.290 nan 0.000 0.473 628 F N 3.951 124.046 119.950 0.241 0.000 2.450 628 F HA 0.139 4.672 4.527 0.009 0.000 0.339 628 F C 0.869 176.794 175.800 0.209 0.000 1.146 628 F CA 0.318 58.440 58.000 0.203 0.000 1.267 628 F CB 0.453 39.530 39.000 0.128 0.000 1.178 628 F HN 0.568 nan 8.300 nan 0.000 0.585 629 N N 4.841 123.263 118.700 -0.463 0.000 2.727 629 N HA 0.123 4.870 4.740 0.011 0.000 0.252 629 N C 0.765 175.975 175.510 -0.501 0.000 1.283 629 N CA -0.297 52.494 53.050 -0.432 0.000 0.782 629 N CB 0.405 38.456 38.487 -0.727 0.000 1.199 629 N HN 0.875 nan 8.380 nan 0.000 0.520 630 R N 1.930 122.322 120.500 -0.180 0.000 2.122 630 R HA -0.188 4.159 4.340 0.011 0.000 0.236 630 R C 1.644 177.895 176.300 -0.082 0.000 1.129 630 R CA 2.492 58.598 56.100 0.010 0.000 0.925 630 R CB -0.234 30.185 30.300 0.198 0.000 0.850 630 R HN 0.416 nan 8.270 nan 0.000 0.431 631 A N 0.799 123.539 122.820 -0.135 0.000 1.940 631 A HA -0.234 4.093 4.320 0.011 0.000 0.219 631 A C 2.153 179.710 177.584 -0.045 0.000 1.176 631 A CA 1.877 53.849 52.037 -0.108 0.000 0.631 631 A CB -0.578 18.303 19.000 -0.199 0.000 0.814 631 A HN 0.509 nan 8.150 nan 0.000 0.446 632 K N -0.346 119.956 120.400 -0.164 0.000 2.026 632 K HA -0.058 4.268 4.320 0.011 0.000 0.208 632 K C 1.822 178.352 176.600 -0.116 0.000 1.048 632 K CA 1.398 57.589 56.287 -0.160 0.000 0.929 632 K CB -0.323 32.002 32.500 -0.292 0.000 0.713 632 K HN 0.483 nan 8.250 nan 0.000 0.439 633 L N 0.992 122.130 121.223 -0.142 0.000 2.131 633 L HA -0.187 4.160 4.340 0.011 0.000 0.210 633 L C 2.254 179.141 176.870 0.028 0.000 1.092 633 L CA 0.867 55.655 54.840 -0.086 0.000 0.759 633 L CB -0.366 41.630 42.059 -0.105 0.000 0.903 633 L HN 0.222 nan 8.230 nan 0.000 0.435 634 L N -0.659 120.625 121.223 0.103 0.000 2.093 634 L HA -0.163 4.183 4.340 0.011 0.000 0.208 634 L C 2.355 179.359 176.870 0.223 0.000 1.085 634 L CA 0.808 55.806 54.840 0.265 0.000 0.755 634 L CB -0.653 41.598 42.059 0.319 0.000 0.904 634 L HN 0.321 nan 8.230 nan 0.000 0.435 635 N N 0.148 118.924 118.700 0.126 0.000 2.043 635 N HA -0.163 4.583 4.740 0.011 0.000 0.193 635 N C 1.923 177.473 175.510 0.067 0.000 1.037 635 N CA 1.325 54.442 53.050 0.111 0.000 0.851 635 N CB -0.642 37.874 38.487 0.048 0.000 1.027 635 N HN 0.048 nan 8.380 nan 0.000 0.422 636 V N 0.858 120.705 119.914 -0.113 0.000 2.282 636 V HA -0.225 3.902 4.120 0.011 0.000 0.249 636 V C 2.412 178.435 176.094 -0.119 0.000 1.057 636 V CA 2.162 64.255 62.300 -0.345 0.000 1.032 636 V CB -1.353 30.148 31.823 -0.536 0.000 0.645 636 V HN 0.408 nan 8.190 nan 0.000 0.447 637 G N -1.067 107.732 108.800 -0.001 0.000 2.442 637 G HA2 -0.335 3.632 3.960 0.011 0.000 0.219 637 G HA3 -0.335 3.632 3.960 0.011 0.000 0.219 637 G C 1.526 176.413 174.900 -0.023 0.000 1.141 637 G CA 1.042 46.157 45.100 0.025 0.000 0.763 637 G HN 0.502 nan 8.290 nan 0.000 0.554 638 F N 1.622 121.491 119.950 -0.134 0.000 2.095 638 F HA -0.032 4.502 4.527 0.010 0.000 0.298 638 F C 2.646 178.347 175.800 -0.165 0.000 1.104 638 F CA 1.991 59.797 58.000 -0.322 0.000 1.232 638 F CB -0.118 38.506 39.000 -0.627 0.000 0.987 638 F HN 0.063 nan 8.300 nan 0.000 0.475 639 K N -0.245 120.112 120.400 -0.071 0.000 2.062 639 K HA -0.126 4.201 4.320 0.011 0.000 0.205 639 K C 2.009 178.583 176.600 -0.045 0.000 1.051 639 K CA 1.314 57.557 56.287 -0.073 0.000 0.941 639 K CB -0.253 32.346 32.500 0.166 0.000 0.719 639 K HN 0.231 nan 8.250 nan 0.000 0.440 640 E N 0.929 121.129 120.200 0.000 0.000 2.077 640 E HA -0.164 4.193 4.350 0.011 0.000 0.193 640 E C 2.097 178.687 176.600 -0.016 0.000 0.989 640 E CA 1.209 57.642 56.400 0.056 0.000 0.800 640 E CB -0.264 29.504 29.700 0.113 0.000 0.746 640 E HN 0.288 nan 8.360 nan 0.000 0.452 641 A N 1.838 124.503 122.820 -0.259 0.000 1.865 641 A HA -0.183 4.144 4.320 0.011 0.000 0.217 641 A C 2.214 179.811 177.584 0.021 0.000 1.191 641 A CA 1.217 52.959 52.037 -0.492 0.000 0.623 641 A CB -0.652 17.781 19.000 -0.945 0.000 0.826 641 A HN 0.169 nan 8.150 nan 0.000 0.444 642 L N -0.127 121.076 121.223 -0.033 0.000 2.137 642 L HA -0.216 4.131 4.340 0.011 0.000 0.213 642 L C 2.269 179.170 176.870 0.052 0.000 1.085 642 L CA 2.141 56.992 54.840 0.018 0.000 0.760 642 L CB -1.274 40.684 42.059 -0.169 0.000 0.893 642 L HN 0.480 nan 8.230 nan 0.000 0.434 643 K N -0.632 119.802 120.400 0.057 0.000 2.209 643 K HA -0.183 4.144 4.320 0.011 0.000 0.204 643 K C 1.584 178.255 176.600 0.118 0.000 1.048 643 K CA 1.293 57.628 56.287 0.080 0.000 0.940 643 K CB 0.022 32.578 32.500 0.094 0.000 0.729 643 K HN 0.282 nan 8.250 nan 0.000 0.451 644 D N -1.483 119.034 120.400 0.195 0.000 2.216 644 D HA 0.006 4.653 4.640 0.011 0.000 0.208 644 D C -0.236 176.193 176.300 0.214 0.000 0.960 644 D CA 0.940 55.082 54.000 0.237 0.000 0.861 644 D CB 0.329 41.381 40.800 0.421 0.000 0.985 644 D HN 0.016 nan 8.370 nan 0.000 0.493 645 Y N -0.056 120.207 120.300 -0.061 0.000 2.713 645 Y HA 0.139 4.696 4.550 0.011 0.000 0.335 645 Y C -1.564 174.149 175.900 -0.312 0.000 1.222 645 Y CA -1.453 56.468 58.100 -0.298 0.000 1.061 645 Y CB 1.124 39.201 38.460 -0.639 0.000 1.314 645 Y HN -0.192 nan 8.280 nan 0.000 0.453 646 D N 2.384 122.285 120.400 -0.833 0.000 2.558 646 D HA 0.102 4.749 4.640 0.011 0.000 0.221 646 D C -0.932 175.034 176.300 -0.557 0.000 1.143 646 D CA 0.068 53.735 54.000 -0.555 0.000 1.010 646 D CB -0.849 39.675 40.800 -0.460 0.000 1.068 646 D HN 0.352 nan 8.370 nan 0.000 0.511 647 Y N 1.410 121.574 120.300 -0.225 0.000 2.336 647 Y HA 0.089 4.646 4.550 0.011 0.000 0.331 647 Y C 1.625 177.416 175.900 -0.182 0.000 1.211 647 Y CA -0.400 57.572 58.100 -0.214 0.000 1.346 647 Y CB 0.840 39.068 38.460 -0.387 0.000 1.271 647 Y HN 0.328 nan 8.280 nan 0.000 0.538 648 N N -0.391 118.319 118.700 0.016 0.000 2.170 648 N HA 0.173 4.920 4.740 0.011 0.000 0.222 648 N C -1.069 174.500 175.510 0.099 0.000 1.218 648 N CA -0.224 52.881 53.050 0.091 0.000 0.889 648 N CB 0.627 39.156 38.487 0.070 0.000 1.083 648 N HN 0.397 nan 8.380 nan 0.000 0.520 649 c N 0.262 118.772 118.600 -0.150 0.000 2.782 649 c HA 0.703 5.279 4.570 0.011 0.000 0.328 649 c C -2.017 171.712 174.090 -0.603 0.000 1.145 649 c CA -1.027 55.235 56.329 -0.112 0.000 1.358 649 c CB -0.206 42.318 42.510 0.023 0.000 1.841 649 c HN 0.290 nan 8.230 nan 0.000 0.477 650 F N 4.696 124.597 119.950 -0.083 0.000 2.477 650 F HA 0.575 5.108 4.527 0.010 0.000 0.335 650 F C 0.092 175.619 175.800 -0.456 0.000 1.130 650 F CA -0.742 57.021 58.000 -0.395 0.000 0.948 650 F CB 1.908 40.552 39.000 -0.593 0.000 1.154 650 F HN 0.304 nan 8.300 nan 0.000 0.439 651 V N 4.622 124.326 119.914 -0.349 0.000 2.347 651 V HA 0.329 4.456 4.120 0.011 0.000 0.280 651 V C -0.639 175.292 176.094 -0.271 0.000 1.021 651 V CA -0.757 61.433 62.300 -0.184 0.000 0.847 651 V CB 0.766 32.572 31.823 -0.028 0.000 0.990 651 V HN 0.462 nan 8.190 nan 0.000 0.444 652 F N 3.358 123.383 119.950 0.125 0.000 2.361 652 F HA 0.576 5.109 4.527 0.010 0.000 0.364 652 F C 0.616 176.451 175.800 0.059 0.000 1.120 652 F CA -0.101 57.976 58.000 0.129 0.000 1.102 652 F CB 1.688 40.826 39.000 0.230 0.000 1.183 652 F HN 0.419 nan 8.300 nan 0.000 0.476 653 S N 2.636 118.449 115.700 0.188 0.000 2.532 653 S HA 0.416 4.892 4.470 0.011 0.000 0.299 653 S C -0.761 173.889 174.600 0.084 0.000 1.105 653 S CA -0.977 57.312 58.200 0.149 0.000 1.018 653 S CB 0.746 64.105 63.200 0.266 0.000 1.021 653 S HN 0.473 nan 8.310 nan 0.000 0.483 654 D N 2.150 122.611 120.400 0.102 0.000 2.360 654 D HA 0.102 4.748 4.640 0.011 0.000 0.242 654 D C 1.707 178.026 176.300 0.031 0.000 1.184 654 D CA -0.191 53.855 54.000 0.077 0.000 0.930 654 D CB 0.996 41.852 40.800 0.094 0.000 1.161 654 D HN 0.401 nan 8.370 nan 0.000 0.447 655 V N -0.901 119.018 119.914 0.008 0.000 3.141 655 V HA -0.122 4.004 4.120 0.011 0.000 0.265 655 V C 0.959 177.152 176.094 0.166 0.000 1.126 655 V CA 1.242 63.538 62.300 -0.007 0.000 1.141 655 V CB -0.792 31.098 31.823 0.112 0.000 0.743 655 V HN 0.455 nan 8.190 nan 0.000 0.492 656 D N -0.616 119.847 120.400 0.105 0.000 2.440 656 D HA 0.212 4.858 4.640 0.011 0.000 0.216 656 D C 0.208 176.530 176.300 0.037 0.000 1.150 656 D CA -0.171 53.810 54.000 -0.031 0.000 0.832 656 D CB -0.124 40.525 40.800 -0.252 0.000 0.992 656 D HN 0.447 nan 8.370 nan 0.000 0.502 657 L N 0.467 121.813 121.223 0.204 0.000 2.307 657 L HA 0.493 4.839 4.340 0.011 0.000 0.284 657 L C -0.815 176.219 176.870 0.273 0.000 1.023 657 L CA -0.919 54.045 54.840 0.207 0.000 0.810 657 L CB 1.708 43.888 42.059 0.201 0.000 1.231 657 L HN -0.169 nan 8.230 nan 0.000 0.423 658 I N 5.381 126.061 120.570 0.183 0.000 2.466 658 I HA 0.397 4.574 4.170 0.011 0.000 0.289 658 I C -2.239 173.904 176.117 0.044 0.000 1.026 658 I CA -1.842 59.509 61.300 0.084 0.000 1.078 658 I CB 2.222 40.236 38.000 0.023 0.000 1.249 658 I HN 0.335 nan 8.210 nan 0.000 0.429 659 P HA 0.213 nan 4.420 nan 0.000 0.275 659 P C -0.192 177.076 177.300 -0.053 0.000 1.227 659 P CA -0.258 62.866 63.100 0.040 0.000 0.781 659 P CB 0.973 32.732 31.700 0.098 0.000 0.906 660 M N 0.864 120.446 119.600 -0.031 0.000 2.371 660 M HA 0.154 4.640 4.480 0.011 0.000 0.246 660 M C 0.537 176.802 176.300 -0.060 0.000 1.103 660 M CA 0.367 55.621 55.300 -0.076 0.000 1.010 660 M CB 0.049 32.604 32.600 -0.075 0.000 1.457 660 M HN 0.300 nan 8.290 nan 0.000 0.486 661 N N 0.744 119.430 118.700 -0.023 0.000 2.519 661 N HA 0.053 4.800 4.740 0.011 0.000 0.291 661 N C -0.887 174.645 175.510 0.038 0.000 1.107 661 N CA -0.093 52.968 53.050 0.017 0.000 0.904 661 N CB 1.282 39.787 38.487 0.029 0.000 1.500 661 N HN 0.077 nan 8.380 nan 0.000 0.510 662 D N 1.417 121.825 120.400 0.012 0.000 2.392 662 D HA -0.078 4.568 4.640 0.011 0.000 0.228 662 D C 0.596 176.850 176.300 -0.078 0.000 1.003 662 D CA 0.947 54.911 54.000 -0.059 0.000 0.917 662 D CB -0.139 40.593 40.800 -0.113 0.000 0.890 662 D HN 0.545 nan 8.370 nan 0.000 0.532 663 H N -0.728 118.345 119.070 0.005 0.000 2.551 663 H HA 0.148 4.711 4.556 0.011 0.000 0.266 663 H C 0.295 175.662 175.328 0.064 0.000 0.977 663 H CA 0.224 56.291 56.048 0.031 0.000 1.163 663 H CB -0.045 29.730 29.762 0.022 0.000 1.381 663 H HN -0.003 nan 8.280 nan 0.000 0.581 664 N N 1.578 120.370 118.700 0.154 0.000 2.807 664 N HA -0.029 4.717 4.740 0.011 0.000 0.259 664 N C -0.834 174.811 175.510 0.225 0.000 1.149 664 N CA -0.043 53.100 53.050 0.156 0.000 1.042 664 N CB -0.225 38.344 38.487 0.137 0.000 1.367 664 N HN 0.070 nan 8.380 nan 0.000 0.516 665 T N 3.064 117.749 114.554 0.218 0.000 2.871 665 T HA -0.066 4.290 4.350 0.011 0.000 0.296 665 T C 0.324 175.214 174.700 0.317 0.000 0.998 665 T CA 0.356 62.591 62.100 0.225 0.000 1.162 665 T CB 0.107 69.076 68.868 0.169 0.000 0.947 665 T HN 0.225 nan 8.240 nan 0.000 0.536 666 Y N 4.575 124.880 120.300 0.007 0.000 2.830 666 Y HA 0.244 4.800 4.550 0.010 0.000 0.371 666 Y C 1.242 177.145 175.900 0.005 0.000 1.246 666 Y CA -0.940 57.170 58.100 0.015 0.000 1.890 666 Y CB -0.680 37.760 38.460 -0.032 0.000 1.995 666 Y HN 0.577 nan 8.280 nan 0.000 0.430 667 R N -1.727 118.843 120.500 0.118 0.000 2.885 667 R HA 0.791 5.138 4.340 0.011 0.000 0.260 667 R C -1.208 175.153 176.300 0.102 0.000 1.107 667 R CA -0.758 55.320 56.100 -0.038 0.000 0.978 667 R CB 0.511 30.520 30.300 -0.485 0.000 1.227 667 R HN 0.129 nan 8.270 nan 0.000 0.473 668 c N 0.327 118.939 118.600 0.019 0.000 2.382 668 c HA 0.688 5.264 4.570 0.011 0.000 0.363 668 c C -0.543 173.563 174.090 0.026 0.000 1.213 668 c CA -0.211 56.230 56.329 0.188 0.000 2.363 668 c CB -0.013 42.605 42.510 0.178 0.000 2.397 668 c HN 0.561 nan 8.230 nan 0.000 0.573 669 F N -0.206 119.799 119.950 0.092 0.000 2.764 669 F HA 0.364 4.897 4.527 0.011 0.000 0.347 669 F C 1.543 177.400 175.800 0.095 0.000 1.151 669 F CA -0.637 57.415 58.000 0.087 0.000 1.021 669 F CB 0.519 39.564 39.000 0.075 0.000 1.438 669 F HN 0.546 nan 8.300 nan 0.000 0.516 670 S N -1.080 114.788 115.700 0.280 0.000 2.474 670 S HA 0.035 4.511 4.470 0.011 0.000 0.235 670 S C 0.294 174.991 174.600 0.161 0.000 0.997 670 S CA 0.624 58.930 58.200 0.177 0.000 0.949 670 S CB -0.251 63.032 63.200 0.139 0.000 0.766 670 S HN 0.515 nan 8.310 nan 0.000 0.517 671 Q N 0.548 120.463 119.800 0.192 0.000 2.484 671 Q HA 0.518 4.864 4.340 0.011 0.000 0.285 671 Q C -3.178 172.927 176.000 0.174 0.000 1.097 671 Q CA -2.433 53.451 55.803 0.136 0.000 0.802 671 Q CB 1.403 30.193 28.738 0.087 0.000 1.444 671 Q HN 0.024 nan 8.270 nan 0.000 0.429 672 P HA 0.049 nan 4.420 nan 0.000 0.264 672 P C -0.683 176.773 177.300 0.259 0.000 1.193 672 P CA 0.295 63.529 63.100 0.224 0.000 0.763 672 P CB 0.413 32.184 31.700 0.119 0.000 0.810 673 R N 2.900 123.572 120.500 0.286 0.000 2.338 673 R HA 0.289 4.635 4.340 0.011 0.000 0.317 673 R C -0.563 175.813 176.300 0.128 0.000 0.968 673 R CA -0.507 55.667 56.100 0.125 0.000 0.849 673 R CB 0.492 30.764 30.300 -0.046 0.000 1.128 673 R HN 0.570 nan 8.270 nan 0.000 0.448 674 H N 6.011 125.053 119.070 -0.048 0.000 2.594 674 H HA 0.202 4.764 4.556 0.011 0.000 0.304 674 H C 0.392 175.587 175.328 -0.221 0.000 1.068 674 H CA -0.438 55.456 56.048 -0.257 0.000 1.308 674 H CB 0.962 30.648 29.762 -0.127 0.000 1.409 674 H HN 0.696 nan 8.280 nan 0.000 0.460 675 I N 2.911 123.204 120.570 -0.461 0.000 2.512 675 I HA -0.122 4.054 4.170 0.011 0.000 0.247 675 I C 1.179 177.040 176.117 -0.427 0.000 1.094 675 I CA 0.358 61.410 61.300 -0.414 0.000 1.427 675 I CB -0.029 37.710 38.000 -0.435 0.000 1.149 675 I HN 0.481 nan 8.210 nan 0.000 0.438 676 S N 1.407 116.821 115.700 -0.476 0.000 3.900 676 S HA 0.202 4.678 4.470 0.011 0.000 0.248 676 S C 0.976 175.382 174.600 -0.324 0.000 1.310 676 S CA -0.487 57.564 58.200 -0.249 0.000 0.915 676 S CB 0.092 63.251 63.200 -0.068 0.000 1.588 676 S HN 0.066 nan 8.310 nan 0.000 0.472 677 V N 1.486 121.236 119.914 -0.274 0.000 2.323 677 V HA 0.105 4.232 4.120 0.011 0.000 0.244 677 V C 1.572 177.718 176.094 0.086 0.000 1.041 677 V CA 1.638 63.867 62.300 -0.118 0.000 1.025 677 V CB -0.686 31.090 31.823 -0.078 0.000 0.656 677 V HN 0.923 nan 8.190 nan 0.000 0.451 678 A N 0.447 123.340 122.820 0.123 0.000 2.664 678 A HA 0.654 4.981 4.320 0.011 0.000 0.338 678 A C -0.238 177.530 177.584 0.306 0.000 1.280 678 A CA -0.400 51.776 52.037 0.231 0.000 0.809 678 A CB 0.011 19.168 19.000 0.261 0.000 1.114 678 A HN 0.367 nan 8.150 nan 0.000 0.479 679 M N 1.757 121.480 119.600 0.204 0.000 2.217 679 M HA 0.133 4.619 4.480 0.011 0.000 0.354 679 M C 1.003 177.148 176.300 -0.259 0.000 1.225 679 M CA -0.498 54.844 55.300 0.070 0.000 1.137 679 M CB 0.862 33.516 32.600 0.089 0.000 1.576 679 M HN 0.754 nan 8.290 nan 0.000 0.461 680 D N 2.522 122.642 120.400 -0.466 0.000 2.221 680 D HA -0.250 4.397 4.640 0.011 0.000 0.204 680 D C 1.477 177.406 176.300 -0.619 0.000 0.982 680 D CA 1.540 54.933 54.000 -1.012 0.000 0.857 680 D CB -0.452 40.017 40.800 -0.552 0.000 0.934 680 D HN 0.729 nan 8.370 nan 0.000 0.475 681 K N 0.145 120.257 120.400 -0.481 0.000 2.280 681 K HA -0.117 4.209 4.320 0.011 0.000 0.202 681 K C 0.596 176.800 176.600 -0.659 0.000 1.047 681 K CA 0.686 56.622 56.287 -0.585 0.000 0.942 681 K CB -0.358 31.705 32.500 -0.727 0.000 0.739 681 K HN 0.232 nan 8.250 nan 0.000 0.457 682 F N 0.802 120.631 119.950 -0.202 0.000 2.855 682 F HA 0.315 4.849 4.527 0.012 0.000 0.317 682 F C 0.701 176.403 175.800 -0.164 0.000 1.169 682 F CA -0.281 57.627 58.000 -0.154 0.000 1.299 682 F CB 1.271 40.191 39.000 -0.133 0.000 0.962 682 F HN 0.196 nan 8.300 nan 0.000 0.506 683 G N 0.242 108.955 108.800 -0.145 0.000 2.356 683 G HA2 -0.367 3.600 3.960 0.011 0.000 0.296 683 G HA3 -0.367 3.600 3.960 0.011 0.000 0.296 683 G C 0.368 175.261 174.900 -0.011 0.000 1.022 683 G CA 0.205 45.225 45.100 -0.133 0.000 0.961 683 G HN 0.598 nan 8.290 nan 0.000 0.510 684 F N -1.897 118.090 119.950 0.063 0.000 3.097 684 F HA -0.249 4.285 4.527 0.011 0.000 0.278 684 F C 1.049 176.882 175.800 0.054 0.000 0.917 684 F CA 1.073 59.104 58.000 0.052 0.000 0.962 684 F CB -1.694 37.319 39.000 0.022 0.000 0.964 684 F HN 0.426 nan 8.300 nan 0.000 0.668 685 S N -0.182 115.627 115.700 0.182 0.000 2.599 685 S HA 0.676 5.152 4.470 0.011 0.000 0.287 685 S C -0.657 173.991 174.600 0.080 0.000 1.105 685 S CA -0.865 57.406 58.200 0.118 0.000 0.899 685 S CB 2.236 65.483 63.200 0.077 0.000 1.100 685 S HN 0.138 nan 8.310 nan 0.000 0.482 686 L N 4.735 125.978 121.223 0.034 0.000 2.455 686 L HA 0.318 4.665 4.340 0.011 0.000 0.272 686 L C -1.179 175.566 176.870 -0.208 0.000 1.174 686 L CA -1.399 53.420 54.840 -0.036 0.000 0.869 686 L CB 0.166 42.234 42.059 0.016 0.000 1.130 686 L HN 0.432 nan 8.230 nan 0.000 0.474 687 P HA -0.120 nan 4.420 nan 0.000 0.220 687 P C -1.072 176.125 177.300 -0.173 0.000 1.148 687 P CA 1.259 63.971 63.100 -0.647 0.000 0.803 687 P CB -0.029 30.763 31.700 -1.513 0.000 0.782 688 Y N -7.084 113.031 120.300 -0.308 0.000 2.521 688 Y HA 0.354 4.910 4.550 0.010 0.000 0.326 688 Y C 0.719 176.550 175.900 -0.115 0.000 1.176 688 Y CA -1.128 56.860 58.100 -0.187 0.000 1.079 688 Y CB 0.146 38.488 38.460 -0.198 0.000 1.341 688 Y HN -0.390 nan 8.280 nan 0.000 0.456 689 V N 1.740 121.673 119.914 0.032 0.000 2.688 689 V HA -0.254 3.873 4.120 0.011 0.000 0.256 689 V C 1.095 177.137 176.094 -0.087 0.000 1.084 689 V CA 2.517 64.809 62.300 -0.012 0.000 1.103 689 V CB -0.373 31.463 31.823 0.022 0.000 0.688 689 V HN 0.930 nan 8.190 nan 0.000 0.480 690 Q N -1.548 118.154 119.800 -0.165 0.000 2.320 690 Q HA 0.133 4.480 4.340 0.011 0.000 0.201 690 Q C 0.158 175.730 176.000 -0.713 0.000 0.910 690 Q CA -0.162 55.224 55.803 -0.694 0.000 0.946 690 Q CB -0.069 28.212 28.738 -0.761 0.000 1.062 690 Q HN 0.716 nan 8.270 nan 0.000 0.503 691 Y N 0.048 119.813 120.300 -0.892 0.000 2.425 691 Y HA 0.133 4.689 4.550 0.010 0.000 0.331 691 Y C -0.144 175.393 175.900 -0.604 0.000 1.157 691 Y CA -0.544 56.952 58.100 -1.006 0.000 1.372 691 Y CB 0.303 38.018 38.460 -1.240 0.000 1.253 691 Y HN 0.137 nan 8.280 nan 0.000 0.536 692 F N 4.579 123.885 119.950 -1.074 0.000 2.777 692 F HA 0.464 4.997 4.527 0.011 0.000 0.361 692 F C 0.397 175.655 175.800 -0.902 0.000 1.254 692 F CA -0.491 56.901 58.000 -1.013 0.000 1.181 692 F CB -0.009 38.728 39.000 -0.438 0.000 1.082 692 F HN 0.600 nan 8.300 nan 0.000 0.510 693 G N -0.240 107.632 108.800 -1.547 0.000 2.477 693 G HA2 0.484 4.451 3.960 0.011 0.000 0.304 693 G HA3 0.484 4.451 3.960 0.011 0.000 0.304 693 G C 0.644 175.300 174.900 -0.406 0.000 1.175 693 G CA 0.223 44.763 45.100 -0.934 0.000 0.907 693 G HN 0.911 nan 8.290 nan 0.000 0.509 694 G N -1.345 107.378 108.800 -0.128 0.000 3.692 694 G HA2 -0.129 3.837 3.960 0.011 0.000 0.265 694 G HA3 -0.129 3.837 3.960 0.011 0.000 0.265 694 G C -0.188 174.698 174.900 -0.023 0.000 1.733 694 G CA 0.367 45.472 45.100 0.008 0.000 1.144 694 G HN 1.658 nan 8.290 nan 0.000 0.602 695 V N 1.928 121.789 119.914 -0.089 0.000 2.531 695 V HA 0.747 4.874 4.120 0.011 0.000 0.301 695 V C 0.088 176.047 176.094 -0.225 0.000 1.034 695 V CA 0.244 62.477 62.300 -0.112 0.000 0.865 695 V CB 1.479 33.215 31.823 -0.145 0.000 0.995 695 V HN 1.629 nan 8.190 nan 0.000 0.424 696 S N 2.896 118.517 115.700 -0.131 0.000 2.588 696 S HA 0.967 5.443 4.470 0.011 0.000 0.275 696 S C -0.695 173.992 174.600 0.145 0.000 1.130 696 S CA -0.541 57.575 58.200 -0.140 0.000 0.855 696 S CB 2.370 65.301 63.200 -0.448 0.000 1.116 696 S HN 1.452 nan 8.310 nan 0.000 0.472 697 A N 1.238 124.176 122.820 0.197 0.000 2.353 697 A HA 0.787 5.113 4.320 0.011 0.000 0.299 697 A C -1.500 176.325 177.584 0.402 0.000 1.089 697 A CA -0.554 51.645 52.037 0.271 0.000 0.736 697 A CB 0.656 19.759 19.000 0.171 0.000 1.195 697 A HN 0.682 nan 8.150 nan 0.000 0.447 698 L N 2.003 123.521 121.223 0.491 0.000 2.385 698 L HA 0.549 4.896 4.340 0.011 0.000 0.273 698 L C 0.854 177.992 176.870 0.446 0.000 0.990 698 L CA -0.067 55.061 54.840 0.481 0.000 0.821 698 L CB 2.154 44.563 42.059 0.584 0.000 1.279 698 L HN 0.825 nan 8.230 nan 0.000 0.412 699 S N 1.628 117.544 115.700 0.360 0.000 2.584 699 S HA 0.155 4.632 4.470 0.011 0.000 0.270 699 S C 1.168 176.020 174.600 0.419 0.000 1.346 699 S CA -0.210 58.198 58.200 0.347 0.000 1.018 699 S CB 0.740 64.089 63.200 0.249 0.000 0.899 699 S HN 0.714 nan 8.310 nan 0.000 0.542 700 K N 0.825 121.516 120.400 0.485 0.000 2.074 700 K HA -0.260 4.067 4.320 0.011 0.000 0.209 700 K C 2.069 178.854 176.600 0.308 0.000 1.048 700 K CA 2.090 58.667 56.287 0.483 0.000 0.926 700 K CB -0.380 32.422 32.500 0.504 0.000 0.713 700 K HN 0.705 nan 8.250 nan 0.000 0.444 701 Q N 0.736 120.676 119.800 0.234 0.000 2.002 701 Q HA -0.203 4.143 4.340 0.011 0.000 0.204 701 Q C 2.194 178.268 176.000 0.123 0.000 0.988 701 Q CA 2.129 58.024 55.803 0.153 0.000 0.843 701 Q CB -0.387 28.426 28.738 0.125 0.000 0.908 701 Q HN 0.414 nan 8.270 nan 0.000 0.420 702 Q N -0.526 119.364 119.800 0.149 0.000 2.077 702 Q HA -0.201 4.146 4.340 0.011 0.000 0.206 702 Q C 1.898 177.941 176.000 0.073 0.000 0.989 702 Q CA 1.639 57.511 55.803 0.115 0.000 0.853 702 Q CB -0.382 28.458 28.738 0.169 0.000 0.907 702 Q HN 0.353 nan 8.270 nan 0.000 0.418 703 F N 0.430 120.345 119.950 -0.058 0.000 2.171 703 F HA -0.210 4.324 4.527 0.011 0.000 0.300 703 F C 1.671 177.269 175.800 -0.336 0.000 1.090 703 F CA 0.858 58.694 58.000 -0.274 0.000 1.293 703 F CB 0.030 38.755 39.000 -0.460 0.000 1.013 703 F HN 0.038 nan 8.300 nan 0.000 0.486 704 L N 0.236 121.385 121.223 -0.124 0.000 2.072 704 L HA -0.144 4.203 4.340 0.011 0.000 0.205 704 L C 2.841 179.607 176.870 -0.174 0.000 1.079 704 L CA 2.014 56.758 54.840 -0.160 0.000 0.752 704 L CB -1.490 40.580 42.059 0.019 0.000 0.906 704 L HN 0.324 nan 8.230 nan 0.000 0.436 705 S N -0.171 115.465 115.700 -0.107 0.000 2.440 705 S HA -0.159 4.318 4.470 0.011 0.000 0.238 705 S C 1.611 176.134 174.600 -0.128 0.000 1.010 705 S CA 1.288 59.435 58.200 -0.087 0.000 0.972 705 S CB -0.856 62.318 63.200 -0.044 0.000 0.774 705 S HN 0.596 nan 8.310 nan 0.000 0.501 706 I N -1.484 118.962 120.570 -0.208 0.000 3.904 706 I HA 0.370 4.546 4.170 0.011 0.000 0.333 706 I C 0.546 176.495 176.117 -0.280 0.000 1.361 706 I CA -0.219 60.957 61.300 -0.207 0.000 1.116 706 I CB -0.950 36.934 38.000 -0.194 0.000 1.028 706 I HN 0.324 nan 8.210 nan 0.000 0.398 707 N N 2.106 120.611 118.700 -0.325 0.000 2.735 707 N HA -0.189 4.557 4.740 0.011 0.000 0.248 707 N C 0.884 176.074 175.510 -0.533 0.000 1.083 707 N CA 0.222 53.075 53.050 -0.328 0.000 0.703 707 N CB -0.963 37.412 38.487 -0.186 0.000 1.005 707 N HN 0.934 nan 8.380 nan 0.000 0.550 708 G N -0.513 107.668 108.800 -1.033 0.000 2.574 708 G HA2 -0.334 3.632 3.960 0.011 0.000 0.282 708 G HA3 -0.334 3.632 3.960 0.011 0.000 0.282 708 G C -0.264 174.170 174.900 -0.776 0.000 1.257 708 G CA 0.492 44.527 45.100 -1.776 0.000 0.956 708 G HN 0.298 nan 8.290 nan 0.000 0.560 709 F N 2.669 122.301 119.950 -0.530 0.000 2.450 709 F HA 0.626 5.159 4.527 0.010 0.000 0.328 709 F C -1.239 174.432 175.800 -0.215 0.000 1.068 709 F CA -2.275 55.533 58.000 -0.320 0.000 1.007 709 F CB 0.962 39.798 39.000 -0.272 0.000 1.251 709 F HN 0.352 nan 8.300 nan 0.000 0.492 710 P HA 0.135 nan 4.420 nan 0.000 0.274 710 P C -0.493 176.810 177.300 0.006 0.000 1.231 710 P CA -0.103 63.024 63.100 0.044 0.000 0.790 710 P CB 1.221 33.008 31.700 0.144 0.000 0.951 711 N N 1.149 119.839 118.700 -0.015 0.000 2.197 711 N HA 0.039 4.786 4.740 0.011 0.000 0.201 711 N C 0.576 175.950 175.510 -0.227 0.000 1.148 711 N CA 0.267 53.247 53.050 -0.117 0.000 0.883 711 N CB -0.030 38.430 38.487 -0.044 0.000 1.012 711 N HN 0.489 nan 8.380 nan 0.000 0.507 712 N N -0.102 118.544 118.700 -0.090 0.000 2.314 712 N HA 0.038 4.784 4.740 0.011 0.000 0.200 712 N C -0.793 174.564 175.510 -0.255 0.000 1.135 712 N CA -0.003 52.977 53.050 -0.116 0.000 0.835 712 N CB 0.167 38.636 38.487 -0.030 0.000 0.989 712 N HN 0.110 nan 8.380 nan 0.000 0.478 713 Y N 0.194 120.272 120.300 -0.369 0.000 2.454 713 Y HA 0.257 4.814 4.550 0.010 0.000 0.345 713 Y C -0.682 174.995 175.900 -0.372 0.000 0.970 713 Y CA -0.914 57.039 58.100 -0.246 0.000 1.204 713 Y CB 0.136 38.480 38.460 -0.193 0.000 1.122 713 Y HN 0.000 nan 8.280 nan 0.000 0.514 714 W N 2.437 123.794 121.300 0.095 0.000 2.529 714 W HA 0.635 5.300 4.660 0.009 0.000 0.321 714 W C 0.352 176.947 176.519 0.127 0.000 1.047 714 W CA -0.418 56.985 57.345 0.096 0.000 1.216 714 W CB 1.717 31.210 29.460 0.055 0.000 1.357 714 W HN 0.857 nan 8.180 nan 0.000 0.489 715 G N 1.694 110.725 108.800 0.385 0.000 2.712 715 G HA2 -0.234 3.733 3.960 0.011 0.000 0.683 715 G HA3 -0.234 3.733 3.960 0.011 0.000 0.683 715 G C -1.323 173.775 174.900 0.329 0.000 1.320 715 G CA -1.168 44.135 45.100 0.338 0.000 0.847 715 G HN 0.739 nan 8.290 nan 0.000 0.553 716 W N 1.178 122.556 121.300 0.130 0.000 2.158 716 W HA 0.510 5.177 4.660 0.011 0.000 0.339 716 W C 0.980 177.537 176.519 0.065 0.000 1.294 716 W CA 2.207 59.610 57.345 0.096 0.000 1.231 716 W CB 0.572 30.075 29.460 0.071 0.000 1.143 716 W HN 2.483 nan 8.180 nan 0.000 0.571 717 G N 2.490 110.713 108.800 -0.961 0.000 2.785 717 G HA2 0.323 4.290 3.960 0.011 0.000 0.685 717 G HA3 0.323 4.290 3.960 0.011 0.000 0.685 717 G C 0.646 175.280 174.900 -0.443 0.000 1.480 717 G CA 0.262 44.728 45.100 -1.055 0.000 0.915 717 G HN 2.214 nan 8.290 nan 0.000 0.576 718 G N -0.053 108.500 108.800 -0.411 0.000 2.417 718 G HA2 -0.220 3.746 3.960 0.011 0.000 0.233 718 G HA3 -0.220 3.746 3.960 0.011 0.000 0.233 718 G C 1.478 176.055 174.900 -0.538 0.000 1.103 718 G CA 1.508 46.457 45.100 -0.252 0.000 0.647 718 G HN 2.255 nan 8.290 nan 0.000 0.512 719 E N 2.197 121.946 120.200 -0.753 0.000 2.110 719 E HA -0.170 4.187 4.350 0.011 0.000 0.193 719 E C 1.829 178.038 176.600 -0.652 0.000 0.988 719 E CA 2.235 58.011 56.400 -1.041 0.000 0.804 719 E CB -0.694 28.586 29.700 -0.700 0.000 0.745 719 E HN 0.592 nan 8.360 nan 0.000 0.458 720 D N 1.266 121.394 120.400 -0.452 0.000 2.183 720 D HA -0.177 4.469 4.640 0.011 0.000 0.203 720 D C 1.358 177.529 176.300 -0.215 0.000 0.969 720 D CA 1.085 54.887 54.000 -0.329 0.000 0.842 720 D CB -0.558 40.059 40.800 -0.306 0.000 0.957 720 D HN 0.193 nan 8.370 nan 0.000 0.484 721 D N 0.724 121.015 120.400 -0.181 0.000 2.149 721 D HA -0.146 4.501 4.640 0.011 0.000 0.201 721 D C 1.664 177.922 176.300 -0.071 0.000 0.972 721 D CA 0.794 54.755 54.000 -0.065 0.000 0.835 721 D CB -0.135 40.663 40.800 -0.003 0.000 0.966 721 D HN 0.344 nan 8.370 nan 0.000 0.476 722 D N 1.188 121.472 120.400 -0.194 0.000 2.084 722 D HA -0.131 4.516 4.640 0.011 0.000 0.194 722 D C 2.377 178.585 176.300 -0.154 0.000 0.990 722 D CA 0.626 54.538 54.000 -0.147 0.000 0.826 722 D CB 0.013 40.611 40.800 -0.338 0.000 0.971 722 D HN 0.147 nan 8.370 nan 0.000 0.453 723 I N 0.184 120.586 120.570 -0.280 0.000 2.151 723 I HA -0.314 3.863 4.170 0.011 0.000 0.243 723 I C 2.540 178.457 176.117 -0.333 0.000 1.080 723 I CA 1.210 62.321 61.300 -0.315 0.000 1.339 723 I CB -0.505 37.187 38.000 -0.512 0.000 1.039 723 I HN 0.162 nan 8.210 nan 0.000 0.409 724 Y N 2.218 122.257 120.300 -0.436 0.000 2.128 724 Y HA -0.343 4.214 4.550 0.011 0.000 0.284 724 Y C 2.443 178.118 175.900 -0.374 0.000 1.154 724 Y CA 1.974 59.779 58.100 -0.492 0.000 1.149 724 Y CB -0.321 37.946 38.460 -0.322 0.000 0.976 724 Y HN 0.189 nan 8.280 nan 0.000 0.505 725 N N 0.526 119.191 118.700 -0.058 0.000 2.037 725 N HA -0.222 4.525 4.740 0.011 0.000 0.196 725 N C 1.850 177.169 175.510 -0.318 0.000 1.034 725 N CA 2.069 54.987 53.050 -0.221 0.000 0.861 725 N CB -0.503 37.966 38.487 -0.031 0.000 1.039 725 N HN 0.419 nan 8.380 nan 0.000 0.427 726 R N 0.550 120.988 120.500 -0.104 0.000 2.112 726 R HA -0.113 4.234 4.340 0.011 0.000 0.242 726 R C 2.357 178.571 176.300 -0.143 0.000 1.137 726 R CA 1.198 57.287 56.100 -0.019 0.000 0.944 726 R CB -0.733 29.533 30.300 -0.056 0.000 0.857 726 R HN 0.258 nan 8.270 nan 0.000 0.435 727 L N 0.255 121.287 121.223 -0.317 0.000 2.013 727 L HA -0.242 4.104 4.340 0.011 0.000 0.212 727 L C 2.796 179.464 176.870 -0.337 0.000 1.073 727 L CA 1.535 56.162 54.840 -0.354 0.000 0.753 727 L CB -0.775 40.949 42.059 -0.558 0.000 0.890 727 L HN 0.300 nan 8.230 nan 0.000 0.432 728 A N -0.094 122.429 122.820 -0.494 0.000 1.877 728 A HA -0.191 4.135 4.320 0.011 0.000 0.216 728 A C 2.030 179.463 177.584 -0.252 0.000 1.186 728 A CA 1.386 53.158 52.037 -0.442 0.000 0.620 728 A CB -1.013 17.631 19.000 -0.595 0.000 0.822 728 A HN 0.395 nan 8.150 nan 0.000 0.443 729 F N -1.539 118.327 119.950 -0.140 0.000 2.722 729 F HA 0.006 4.539 4.527 0.011 0.000 0.298 729 F C 1.654 177.401 175.800 -0.089 0.000 1.175 729 F CA 0.470 58.414 58.000 -0.094 0.000 1.462 729 F CB 0.191 39.144 39.000 -0.079 0.000 1.111 729 F HN 0.032 nan 8.300 nan 0.000 0.592 730 R N -0.227 120.300 120.500 0.045 0.000 2.698 730 R HA 0.265 4.611 4.340 0.011 0.000 0.422 730 R C 0.667 176.953 176.300 -0.023 0.000 1.073 730 R CA 0.050 56.154 56.100 0.007 0.000 1.054 730 R CB 0.195 30.483 30.300 -0.020 0.000 1.373 730 R HN 0.092 nan 8.270 nan 0.000 0.593 731 G N 0.977 109.761 108.800 -0.027 0.000 2.269 731 G HA2 -0.340 3.626 3.960 0.011 0.000 0.277 731 G HA3 -0.340 3.626 3.960 0.011 0.000 0.277 731 G C 0.083 174.952 174.900 -0.052 0.000 1.008 731 G CA 1.027 46.106 45.100 -0.035 0.000 0.774 731 G HN 0.316 nan 8.290 nan 0.000 0.511 732 M N 0.299 119.846 119.600 -0.089 0.000 2.472 732 M HA 0.536 5.022 4.480 0.011 0.000 0.331 732 M C 0.392 176.609 176.300 -0.137 0.000 1.170 732 M CA -0.516 54.730 55.300 -0.089 0.000 1.009 732 M CB 2.051 34.597 32.600 -0.091 0.000 1.672 732 M HN 0.086 nan 8.290 nan 0.000 0.453 733 S N 0.734 116.379 115.700 -0.092 0.000 2.758 733 S HA 0.649 5.125 4.470 0.011 0.000 0.292 733 S C -0.663 173.884 174.600 -0.089 0.000 1.131 733 S CA -0.890 57.250 58.200 -0.099 0.000 0.997 733 S CB 1.753 64.930 63.200 -0.039 0.000 1.111 733 S HN 0.492 nan 8.310 nan 0.000 0.552 734 V N 1.716 121.600 119.914 -0.051 0.000 2.398 734 V HA 0.467 4.593 4.120 0.011 0.000 0.286 734 V C 0.129 176.260 176.094 0.062 0.000 1.026 734 V CA -0.425 61.892 62.300 0.029 0.000 0.868 734 V CB 1.538 33.418 31.823 0.095 0.000 0.982 734 V HN 0.840 nan 8.190 nan 0.000 0.443 735 S N 6.246 121.981 115.700 0.059 0.000 2.525 735 S HA 0.718 5.195 4.470 0.011 0.000 0.278 735 S C -0.340 174.225 174.600 -0.058 0.000 1.234 735 S CA -0.542 57.647 58.200 -0.020 0.000 1.058 735 S CB 0.446 63.602 63.200 -0.073 0.000 0.983 735 S HN 0.742 nan 8.310 nan 0.000 0.495 736 R N 2.797 123.244 120.500 -0.089 0.000 2.698 736 R HA 0.510 4.856 4.340 0.011 0.000 0.275 736 R C -2.575 173.648 176.300 -0.129 0.000 1.001 736 R CA -1.720 54.323 56.100 -0.096 0.000 0.896 736 R CB 1.939 32.251 30.300 0.019 0.000 1.218 736 R HN 0.520 nan 8.270 nan 0.000 0.462 737 P HA 0.041 nan 4.420 nan 0.000 0.277 737 P C -1.079 176.198 177.300 -0.038 0.000 1.271 737 P CA -0.499 62.550 63.100 -0.084 0.000 0.795 737 P CB 0.528 32.189 31.700 -0.064 0.000 1.101 738 N N -1.030 117.661 118.700 -0.015 0.000 2.444 738 N HA 0.100 4.847 4.740 0.011 0.000 0.255 738 N C 1.183 176.690 175.510 -0.004 0.000 1.255 738 N CA -0.351 52.695 53.050 -0.006 0.000 0.933 738 N CB 0.620 39.103 38.487 -0.006 0.000 1.143 738 N HN 0.330 nan 8.380 nan 0.000 0.453 739 A N 1.573 124.397 122.820 0.007 0.000 1.978 739 A HA -0.160 4.166 4.320 0.011 0.000 0.220 739 A C 2.098 179.685 177.584 0.006 0.000 1.170 739 A CA 1.624 53.674 52.037 0.021 0.000 0.636 739 A CB -0.831 18.191 19.000 0.036 0.000 0.810 739 A HN 0.617 nan 8.150 nan 0.000 0.448 740 V N 0.527 120.428 119.914 -0.022 0.000 2.302 740 V HA -0.139 3.988 4.120 0.011 0.000 0.243 740 V C 2.288 178.344 176.094 -0.063 0.000 1.036 740 V CA 1.931 64.195 62.300 -0.061 0.000 1.020 740 V CB -0.383 31.399 31.823 -0.070 0.000 0.657 740 V HN 0.679 nan 8.190 nan 0.000 0.453 741 I N 0.250 120.797 120.570 -0.039 0.000 3.001 741 I HA 0.163 4.340 4.170 0.011 0.000 0.268 741 I C 1.829 177.949 176.117 0.004 0.000 1.267 741 I CA 1.763 63.053 61.300 -0.017 0.000 1.472 741 I CB -0.841 37.165 38.000 0.009 0.000 1.089 741 I HN 0.231 nan 8.210 nan 0.000 0.468 742 G N 1.189 109.987 108.800 -0.003 0.000 3.314 742 G HA2 0.126 4.093 3.960 0.011 0.000 0.238 742 G HA3 0.126 4.093 3.960 0.011 0.000 0.238 742 G C 0.391 175.312 174.900 0.035 0.000 1.184 742 G CA -0.478 44.623 45.100 0.001 0.000 0.806 742 G HN 0.323 nan 8.290 nan 0.000 0.536 743 K N 0.065 120.482 120.400 0.028 0.000 2.326 743 K HA 0.436 4.763 4.320 0.011 0.000 0.275 743 K C -0.487 176.191 176.600 0.129 0.000 1.018 743 K CA -0.162 56.181 56.287 0.094 0.000 0.962 743 K CB 0.978 33.392 32.500 -0.142 0.000 0.953 743 K HN 0.122 nan 8.250 nan 0.000 0.475 744 C N 1.437 120.878 119.300 0.236 0.000 3.171 744 C HA 0.493 4.960 4.460 0.011 0.000 0.308 744 C C -0.556 174.559 174.990 0.207 0.000 1.334 744 C CA -1.089 58.032 59.018 0.173 0.000 1.473 744 C CB 1.919 29.740 27.740 0.136 0.000 1.866 744 C HN 0.810 nan 8.230 nan 0.000 0.465 745 R N 1.112 121.704 120.500 0.154 0.000 2.637 745 R HA 0.672 5.019 4.340 0.011 0.000 0.291 745 R C -0.984 175.395 176.300 0.131 0.000 0.963 745 R CA -0.541 55.652 56.100 0.155 0.000 0.901 745 R CB 1.877 32.299 30.300 0.203 0.000 1.160 745 R HN 0.720 nan 8.270 nan 0.000 0.457 746 M N 4.245 123.869 119.600 0.040 0.000 2.114 746 M HA 0.365 4.852 4.480 0.011 0.000 0.332 746 M C -0.708 175.498 176.300 -0.157 0.000 1.014 746 M CA -0.691 54.584 55.300 -0.042 0.000 0.956 746 M CB 0.989 33.557 32.600 -0.054 0.000 1.551 746 M HN 0.572 nan 8.290 nan 0.000 0.427 747 I N 5.211 125.506 120.570 -0.458 0.000 2.906 747 I HA -0.085 4.091 4.170 0.011 0.000 0.301 747 I C 0.773 176.696 176.117 -0.323 0.000 1.221 747 I CA 0.594 61.432 61.300 -0.770 0.000 1.435 747 I CB -0.053 37.255 38.000 -1.152 0.000 1.345 747 I HN 0.616 nan 8.210 nan 0.000 0.558 748 R N 5.432 125.817 120.500 -0.192 0.000 2.537 748 R HA 0.251 4.597 4.340 0.011 0.000 0.280 748 R C -0.523 175.759 176.300 -0.030 0.000 1.058 748 R CA -0.049 55.969 56.100 -0.136 0.000 1.057 748 R CB 0.552 30.788 30.300 -0.107 0.000 0.973 748 R HN 0.727 nan 8.270 nan 0.000 0.438 749 H N -2.041 116.989 119.070 -0.067 0.000 3.014 749 H HA 0.330 4.892 4.556 0.011 0.000 0.337 749 H C -1.137 174.170 175.328 -0.036 0.000 1.320 749 H CA -1.039 55.009 56.048 -0.001 0.000 1.128 749 H CB 0.711 30.547 29.762 0.123 0.000 1.862 749 H HN 0.508 nan 8.280 nan 0.000 0.536 750 S N 0.626 116.359 115.700 0.054 0.000 2.693 750 S HA 0.452 4.928 4.470 0.011 0.000 0.276 750 S C 0.301 174.968 174.600 0.111 0.000 1.192 750 S CA -1.167 57.022 58.200 -0.019 0.000 0.994 750 S CB 1.623 64.811 63.200 -0.019 0.000 1.012 750 S HN 0.827 nan 8.310 nan 0.000 0.550 751 R N 0.466 120.963 120.500 -0.005 0.000 2.641 751 R HA 0.185 4.532 4.340 0.011 0.000 0.269 751 R C -0.714 175.578 176.300 -0.013 0.000 1.074 751 R CA -0.111 55.989 56.100 0.001 0.000 1.133 751 R CB 0.148 30.370 30.300 -0.130 0.000 1.029 751 R HN 0.674 nan 8.270 nan 0.000 0.488 752 D N 3.035 123.412 120.400 -0.037 0.000 2.255 752 D HA 0.108 4.755 4.640 0.011 0.000 0.249 752 D C -0.280 176.001 176.300 -0.032 0.000 1.078 752 D CA -0.195 53.767 54.000 -0.064 0.000 0.896 752 D CB 1.164 41.880 40.800 -0.140 0.000 1.194 752 D HN 0.350 nan 8.370 nan 0.000 0.429 753 K N 1.255 121.643 120.400 -0.020 0.000 2.319 753 K HA -0.014 4.313 4.320 0.011 0.000 0.265 753 K C 0.476 177.097 176.600 0.034 0.000 1.000 753 K CA -0.222 56.069 56.287 0.006 0.000 0.943 753 K CB 0.541 33.044 32.500 0.005 0.000 0.950 753 K HN 0.262 nan 8.250 nan 0.000 0.485 754 K N 0.448 120.886 120.400 0.063 0.000 3.512 754 K HA -0.183 4.144 4.320 0.011 0.000 0.309 754 K C -0.503 176.201 176.600 0.174 0.000 1.350 754 K CA 0.993 57.348 56.287 0.112 0.000 0.960 754 K CB -1.804 30.768 32.500 0.120 0.000 1.290 754 K HN 0.731 nan 8.250 nan 0.000 0.454 755 N N 1.250 120.032 118.700 0.137 0.000 2.646 755 N HA 0.118 4.865 4.740 0.011 0.000 0.303 755 N C -1.108 174.505 175.510 0.172 0.000 1.921 755 N CA -0.173 52.995 53.050 0.195 0.000 0.872 755 N CB 0.623 39.187 38.487 0.128 0.000 1.327 755 N HN 0.067 nan 8.380 nan 0.000 0.492 756 E N 0.464 120.750 120.200 0.143 0.000 2.373 756 E HA 0.319 4.675 4.350 0.011 0.000 0.263 756 E C -2.241 174.470 176.600 0.186 0.000 1.073 756 E CA -1.657 54.802 56.400 0.099 0.000 0.894 756 E CB 0.250 29.991 29.700 0.068 0.000 1.008 756 E HN 0.249 nan 8.360 nan 0.000 0.420 757 P HA -0.133 nan 4.420 nan 0.000 0.264 757 P C -0.695 176.747 177.300 0.237 0.000 1.173 757 P CA 0.286 63.581 63.100 0.326 0.000 0.761 757 P CB 0.337 32.157 31.700 0.201 0.000 0.794 758 N N 4.399 123.238 118.700 0.232 0.000 2.414 758 N HA 0.163 4.909 4.740 0.011 0.000 0.256 758 N C -1.812 173.735 175.510 0.061 0.000 1.029 758 N CA -2.347 50.786 53.050 0.139 0.000 0.948 758 N CB 0.296 38.866 38.487 0.138 0.000 1.102 758 N HN 0.130 nan 8.380 nan 0.000 0.496 759 P HA -0.122 nan 4.420 nan 0.000 0.219 759 P C 0.210 177.538 177.300 0.046 0.000 1.146 759 P CA 1.456 64.594 63.100 0.063 0.000 0.808 759 P CB 0.259 31.999 31.700 0.066 0.000 0.779 760 Q N -1.006 118.806 119.800 0.020 0.000 2.360 760 Q HA 0.073 4.420 4.340 0.011 0.000 0.202 760 Q C 2.054 178.034 176.000 -0.034 0.000 0.915 760 Q CA -0.131 55.676 55.803 0.006 0.000 0.943 760 Q CB -0.280 28.446 28.738 -0.019 0.000 1.064 760 Q HN 0.359 nan 8.270 nan 0.000 0.511 761 R N 0.797 121.241 120.500 -0.094 0.000 2.112 761 R HA -0.202 4.144 4.340 0.011 0.000 0.242 761 R C 1.504 177.775 176.300 -0.049 0.000 1.137 761 R CA 1.954 57.989 56.100 -0.109 0.000 0.944 761 R CB -1.034 29.119 30.300 -0.245 0.000 0.857 761 R HN 0.185 nan 8.270 nan 0.000 0.435 762 F N 1.665 121.674 119.950 0.099 0.000 2.161 762 F HA -0.165 4.369 4.527 0.012 0.000 0.300 762 F C 2.436 178.282 175.800 0.076 0.000 1.089 762 F CA 1.149 59.193 58.000 0.074 0.000 1.282 762 F CB -0.213 38.817 39.000 0.050 0.000 1.010 762 F HN 0.121 nan 8.300 nan 0.000 0.485 763 D N 0.093 120.641 120.400 0.248 0.000 2.117 763 D HA -0.106 4.541 4.640 0.011 0.000 0.198 763 D C 2.267 178.720 176.300 0.255 0.000 0.982 763 D CA 0.966 55.097 54.000 0.219 0.000 0.828 763 D CB -0.151 40.749 40.800 0.166 0.000 0.967 763 D HN 0.333 nan 8.370 nan 0.000 0.464 764 R N 0.853 121.442 120.500 0.149 0.000 2.092 764 R HA -0.065 4.282 4.340 0.011 0.000 0.231 764 R C 2.673 179.116 176.300 0.239 0.000 1.119 764 R CA 0.873 57.041 56.100 0.113 0.000 0.970 764 R CB -0.530 29.630 30.300 -0.234 0.000 0.864 764 R HN 0.359 nan 8.270 nan 0.000 0.440 765 I N -1.538 119.190 120.570 0.263 0.000 2.614 765 I HA -0.031 4.145 4.170 0.011 0.000 0.258 765 I C 2.207 178.418 176.117 0.157 0.000 1.189 765 I CA 1.357 62.802 61.300 0.241 0.000 1.462 765 I CB -0.443 37.678 38.000 0.203 0.000 1.092 765 I HN -0.047 nan 8.210 nan 0.000 0.442 766 A N 0.700 123.575 122.820 0.091 0.000 2.119 766 A HA -0.084 4.242 4.320 0.011 0.000 0.217 766 A C 1.510 178.928 177.584 -0.278 0.000 1.153 766 A CA 1.104 53.083 52.037 -0.097 0.000 0.692 766 A CB -0.951 17.931 19.000 -0.197 0.000 0.799 766 A HN 0.656 nan 8.150 nan 0.000 0.458 767 H N -1.863 117.271 119.070 0.108 0.000 2.672 767 H HA 0.159 4.721 4.556 0.011 0.000 0.277 767 H C 1.717 177.086 175.328 0.068 0.000 1.074 767 H CA 0.555 56.644 56.048 0.067 0.000 1.173 767 H CB 0.175 29.955 29.762 0.030 0.000 1.558 767 H HN 0.297 nan 8.280 nan 0.000 0.539 768 T N 0.904 115.587 114.554 0.216 0.000 2.624 768 T HA -0.337 4.020 4.350 0.011 0.000 0.266 768 T C 2.056 176.804 174.700 0.079 0.000 1.050 768 T CA 2.138 64.370 62.100 0.219 0.000 1.163 768 T CB -0.096 68.969 68.868 0.329 0.000 0.861 768 T HN 0.303 nan 8.240 nan 0.000 0.443 769 K N 1.286 121.609 120.400 -0.128 0.000 2.071 769 K HA -0.260 4.067 4.320 0.011 0.000 0.217 769 K C 2.045 178.431 176.600 -0.357 0.000 1.054 769 K CA 2.274 58.072 56.287 -0.815 0.000 0.937 769 K CB -0.248 31.603 32.500 -1.082 0.000 0.719 769 K HN 0.663 nan 8.250 nan 0.000 0.454 770 E N -1.002 119.099 120.200 -0.166 0.000 2.011 770 E HA -0.113 4.244 4.350 0.011 0.000 0.191 770 E C 2.086 178.658 176.600 -0.047 0.000 0.980 770 E CA 1.543 57.890 56.400 -0.088 0.000 0.814 770 E CB -0.692 28.995 29.700 -0.022 0.000 0.775 770 E HN 0.570 nan 8.360 nan 0.000 0.454 771 T N 1.252 115.807 114.554 0.002 0.000 2.778 771 T HA -0.261 4.095 4.350 0.011 0.000 0.269 771 T C 2.165 176.869 174.700 0.007 0.000 1.050 771 T CA 1.833 63.940 62.100 0.012 0.000 1.137 771 T CB -0.687 68.208 68.868 0.045 0.000 0.860 771 T HN 0.336 nan 8.240 nan 0.000 0.468 772 M N 0.275 119.877 119.600 0.004 0.000 2.358 772 M HA 0.097 4.583 4.480 0.011 0.000 0.264 772 M C 1.933 178.208 176.300 -0.040 0.000 1.064 772 M CA 1.525 56.819 55.300 -0.009 0.000 1.093 772 M CB -0.861 31.738 32.600 -0.001 0.000 1.401 772 M HN 0.213 nan 8.290 nan 0.000 0.440 773 L N 0.836 122.031 121.223 -0.046 0.000 2.240 773 L HA -0.038 4.309 4.340 0.011 0.000 0.211 773 L C 2.588 179.436 176.870 -0.037 0.000 1.106 773 L CA 1.245 56.056 54.840 -0.050 0.000 0.793 773 L CB -0.318 41.709 42.059 -0.055 0.000 0.927 773 L HN 0.579 nan 8.230 nan 0.000 0.446 774 S N -3.226 112.459 115.700 -0.026 0.000 2.523 774 S HA 0.076 4.553 4.470 0.011 0.000 0.217 774 S C 0.228 174.825 174.600 -0.007 0.000 0.996 774 S CA -0.393 57.797 58.200 -0.016 0.000 0.921 774 S CB 0.154 63.346 63.200 -0.013 0.000 0.829 774 S HN 0.259 nan 8.310 nan 0.000 0.495 775 D N -0.004 120.391 120.400 -0.007 0.000 2.473 775 D HA 0.657 5.303 4.640 0.011 0.000 0.253 775 D C 0.094 176.385 176.300 -0.015 0.000 1.233 775 D CA 0.219 54.220 54.000 0.003 0.000 0.908 775 D CB 1.062 41.875 40.800 0.021 0.000 1.170 775 D HN 0.332 nan 8.370 nan 0.000 0.558 776 G N 2.139 110.922 108.800 -0.028 0.000 2.441 776 G HA2 -0.013 3.953 3.960 0.011 0.000 0.225 776 G HA3 -0.013 3.953 3.960 0.011 0.000 0.225 776 G C 0.489 175.351 174.900 -0.064 0.000 1.200 776 G CA -0.438 44.618 45.100 -0.073 0.000 0.947 776 G HN 0.400 nan 8.290 nan 0.000 0.484 777 L N 1.086 122.233 121.223 -0.127 0.000 2.013 777 L HA -0.160 4.186 4.340 0.011 0.000 0.212 777 L C 2.881 179.758 176.870 0.011 0.000 1.073 777 L CA 2.547 57.357 54.840 -0.050 0.000 0.753 777 L CB -0.473 41.525 42.059 -0.103 0.000 0.890 777 L HN 0.736 nan 8.230 nan 0.000 0.432 778 N N -0.973 117.717 118.700 -0.016 0.000 2.443 778 N HA -0.162 4.585 4.740 0.011 0.000 0.184 778 N C 1.295 176.820 175.510 0.024 0.000 1.037 778 N CA 1.267 54.322 53.050 0.008 0.000 0.896 778 N CB -0.448 38.033 38.487 -0.010 0.000 0.959 778 N HN 0.341 nan 8.380 nan 0.000 0.442 779 S N -1.367 114.348 115.700 0.025 0.000 2.650 779 S HA 0.257 4.733 4.470 0.011 0.000 0.240 779 S C 0.145 174.787 174.600 0.070 0.000 1.007 779 S CA -0.879 57.345 58.200 0.041 0.000 0.984 779 S CB -0.427 62.791 63.200 0.030 0.000 0.910 779 S HN 0.221 nan 8.310 nan 0.000 0.509 780 L N 4.063 125.340 121.223 0.089 0.000 2.410 780 L HA 0.537 4.884 4.340 0.011 0.000 0.273 780 L C -0.090 176.898 176.870 0.196 0.000 1.144 780 L CA 0.841 55.767 54.840 0.144 0.000 0.863 780 L CB 0.522 42.682 42.059 0.168 0.000 1.140 780 L HN 0.433 nan 8.230 nan 0.000 0.463 781 T N 2.876 117.561 114.554 0.219 0.000 2.893 781 T HA 0.773 5.129 4.350 0.011 0.000 0.293 781 T C -0.828 174.062 174.700 0.317 0.000 1.027 781 T CA -0.448 61.768 62.100 0.194 0.000 0.988 781 T CB 1.468 70.409 68.868 0.123 0.000 1.043 781 T HN 0.810 nan 8.240 nan 0.000 0.461 782 Y N -0.136 120.206 120.300 0.070 0.000 2.765 782 Y HA 0.664 5.220 4.550 0.010 0.000 0.350 782 Y C -2.217 173.723 175.900 0.066 0.000 1.196 782 Y CA -1.593 56.551 58.100 0.074 0.000 1.119 782 Y CB 1.140 39.645 38.460 0.076 0.000 1.368 782 Y HN 0.761 nan 8.280 nan 0.000 0.463 783 M N 2.962 122.638 119.600 0.127 0.000 2.326 783 M HA 0.584 5.070 4.480 0.011 0.000 0.306 783 M C -1.471 174.925 176.300 0.159 0.000 1.054 783 M CA -1.048 54.269 55.300 0.028 0.000 0.922 783 M CB 2.404 35.026 32.600 0.036 0.000 1.632 783 M HN 0.542 nan 8.290 nan 0.000 0.436 784 V N 5.033 125.014 119.914 0.113 0.000 2.408 784 V HA 0.162 4.289 4.120 0.011 0.000 0.267 784 V C 0.823 176.980 176.094 0.105 0.000 1.047 784 V CA 0.001 62.398 62.300 0.163 0.000 0.937 784 V CB 0.784 32.702 31.823 0.159 0.000 0.999 784 V HN 0.853 nan 8.190 nan 0.000 0.472 785 L N 3.332 124.622 121.223 0.111 0.000 2.513 785 L HA 0.435 4.781 4.340 0.011 0.000 0.222 785 L C 0.779 177.694 176.870 0.075 0.000 1.096 785 L CA 0.471 55.361 54.840 0.084 0.000 0.857 785 L CB 0.248 42.360 42.059 0.089 0.000 1.026 785 L HN 0.748 nan 8.230 nan 0.000 0.469 786 E N -0.140 120.111 120.200 0.085 0.000 2.478 786 E HA 0.322 4.679 4.350 0.011 0.000 0.293 786 E C -1.836 174.807 176.600 0.072 0.000 1.011 786 E CA -0.408 56.032 56.400 0.067 0.000 0.834 786 E CB 2.365 32.103 29.700 0.063 0.000 1.226 786 E HN -0.234 nan 8.360 nan 0.000 0.419 787 V N 4.259 124.199 119.914 0.045 0.000 2.376 787 V HA 0.341 4.468 4.120 0.011 0.000 0.287 787 V C -0.606 175.476 176.094 -0.020 0.000 1.015 787 V CA -0.552 61.773 62.300 0.041 0.000 0.834 787 V CB 1.438 33.291 31.823 0.051 0.000 1.001 787 V HN 0.613 nan 8.190 nan 0.000 0.428 788 Q N 4.922 124.697 119.800 -0.041 0.000 2.293 788 Q HA 0.608 4.954 4.340 0.011 0.000 0.261 788 Q C -0.791 175.070 176.000 -0.231 0.000 0.960 788 Q CA -0.834 54.860 55.803 -0.181 0.000 0.882 788 Q CB 2.465 31.084 28.738 -0.199 0.000 1.275 788 Q HN 0.506 nan 8.270 nan 0.000 0.445 789 R N 2.395 122.698 120.500 -0.328 0.000 2.387 789 R HA 0.461 4.807 4.340 0.011 0.000 0.314 789 R C -1.077 174.971 176.300 -0.419 0.000 0.958 789 R CA -0.416 55.518 56.100 -0.276 0.000 0.846 789 R CB 0.967 31.161 30.300 -0.177 0.000 1.147 789 R HN 0.622 nan 8.270 nan 0.000 0.447 790 Y N 1.895 121.981 120.300 -0.357 0.000 2.659 790 Y HA 0.317 4.872 4.550 0.009 0.000 0.333 790 Y C -1.187 174.556 175.900 -0.261 0.000 1.064 790 Y CA -2.097 55.784 58.100 -0.366 0.000 1.141 790 Y CB 1.704 39.768 38.460 -0.661 0.000 1.316 790 Y HN 0.355 nan 8.280 nan 0.000 0.509 791 P HA -0.089 nan 4.420 nan 0.000 0.220 791 P C 0.757 178.057 177.300 -0.001 0.000 1.148 791 P CA 1.629 64.722 63.100 -0.010 0.000 0.803 791 P CB 0.560 32.260 31.700 0.000 0.000 0.782 792 L N -2.692 118.565 121.223 0.057 0.000 2.590 792 L HA 0.191 4.538 4.340 0.011 0.000 0.227 792 L C 0.584 177.734 176.870 0.467 0.000 1.099 792 L CA -0.172 54.809 54.840 0.236 0.000 0.872 792 L CB -0.021 42.248 42.059 0.350 0.000 1.088 792 L HN 0.044 nan 8.230 nan 0.000 0.479 793 Y N -4.259 116.137 120.300 0.161 0.000 2.741 793 Y HA 0.474 5.029 4.550 0.009 0.000 0.339 793 Y C -0.984 174.933 175.900 0.027 0.000 1.226 793 Y CA -1.367 56.787 58.100 0.089 0.000 1.072 793 Y CB 0.651 39.156 38.460 0.076 0.000 1.331 793 Y HN -0.349 nan 8.280 nan 0.000 0.453 794 T N 2.558 117.131 114.554 0.032 0.000 2.794 794 T HA 0.409 4.766 4.350 0.011 0.000 0.280 794 T C -1.125 173.671 174.700 0.161 0.000 0.987 794 T CA -0.830 61.237 62.100 -0.054 0.000 0.993 794 T CB 0.990 69.705 68.868 -0.255 0.000 0.939 794 T HN 0.633 nan 8.240 nan 0.000 0.449 795 K N 4.361 124.869 120.400 0.180 0.000 2.425 795 K HA 0.512 4.838 4.320 0.011 0.000 0.259 795 K C -1.059 175.628 176.600 0.145 0.000 0.978 795 K CA -0.593 55.824 56.287 0.216 0.000 0.883 795 K CB 0.509 33.213 32.500 0.341 0.000 1.110 795 K HN 0.562 nan 8.250 nan 0.000 0.436 796 I N 3.689 124.348 120.570 0.149 0.000 2.330 796 I HA 0.154 4.330 4.170 0.011 0.000 0.289 796 I C -0.162 176.046 176.117 0.151 0.000 1.001 796 I CA -0.682 60.708 61.300 0.150 0.000 1.193 796 I CB 1.967 40.071 38.000 0.174 0.000 1.345 796 I HN 0.497 nan 8.210 nan 0.000 0.461 797 T N 6.650 121.293 114.554 0.148 0.000 2.728 797 T HA 0.429 4.786 4.350 0.011 0.000 0.296 797 T C -0.018 174.776 174.700 0.157 0.000 0.940 797 T CA -0.451 61.742 62.100 0.156 0.000 1.013 797 T CB 0.788 69.744 68.868 0.147 0.000 0.912 797 T HN 0.414 nan 8.240 nan 0.000 0.484 798 V N 0.831 120.840 119.914 0.159 0.000 2.815 798 V HA 0.698 4.824 4.120 0.011 0.000 0.314 798 V C -0.553 175.639 176.094 0.163 0.000 1.064 798 V CA -1.186 61.224 62.300 0.183 0.000 0.952 798 V CB 2.224 34.166 31.823 0.199 0.000 1.020 798 V HN 0.640 nan 8.190 nan 0.000 0.439 799 D N 2.600 123.108 120.400 0.180 0.000 2.454 799 D HA 0.363 5.010 4.640 0.011 0.000 0.225 799 D C 0.554 176.971 176.300 0.195 0.000 1.081 799 D CA -0.473 53.620 54.000 0.155 0.000 0.864 799 D CB 1.385 42.259 40.800 0.123 0.000 1.040 799 D HN 0.767 nan 8.370 nan 0.000 0.517 800 I N 1.040 121.726 120.570 0.193 0.000 3.928 800 I HA 0.501 4.677 4.170 0.011 0.000 0.335 800 I C 0.929 177.224 176.117 0.298 0.000 1.325 800 I CA -0.138 61.299 61.300 0.228 0.000 1.107 800 I CB 0.090 38.176 38.000 0.143 0.000 1.014 800 I HN 0.440 nan 8.210 nan 0.000 0.400 801 G N 0.802 109.741 108.800 0.232 0.000 2.472 801 G HA2 -0.082 3.884 3.960 0.011 0.000 0.205 801 G HA3 -0.082 3.884 3.960 0.011 0.000 0.205 801 G C -0.414 174.514 174.900 0.046 0.000 1.270 801 G CA -0.170 45.038 45.100 0.180 0.000 0.974 801 G HN 0.423 nan 8.290 nan 0.000 0.542 802 T N 0.992 115.434 114.554 -0.186 0.000 2.864 802 T HA 0.742 5.099 4.350 0.011 0.000 0.299 802 T C -2.634 171.462 174.700 -1.008 0.000 1.166 802 T CA -0.356 61.412 62.100 -0.553 0.000 1.007 802 T CB 1.756 70.459 68.868 -0.275 0.000 1.219 802 T HN 0.538 nan 8.240 nan 0.000 0.506 803 P HA 0.467 nan 4.420 nan 0.000 0.271 803 P C -1.133 175.860 177.300 -0.512 0.000 1.233 803 P CA -0.072 62.267 63.100 -1.269 0.000 0.789 803 P CB 0.557 31.734 31.700 -0.871 0.000 0.951 804 S N 0.000 115.524 115.700 -0.294 0.000 2.498 804 S HA 0.000 4.477 4.470 0.011 0.000 0.327 804 S CA 0.000 58.125 58.200 -0.125 0.000 1.107 804 S CB 0.000 63.146 63.200 -0.090 0.000 0.593 804 S HN 0.000 nan 8.310 nan 0.000 0.517