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 2iun_1_D DATA FIRST_RESID 583 DATA SEQUENCE PEVATYHCGD NLLESYDIFA SLPNTNAAKV AAYCRLAAAG GVVSGTIQVT DATA SEQUENCE SYAGRWPKVG NSVTDGIKFA IVVSPPMDKD PRSNLSQWLG ATVFPAGATT DATA SEQUENCE ALFSPNPYGS LNTITTLPSI ASDWYVPESN LVTYTKIHFK PTGSQQLQLA DATA SEQUENCE SGELVVAAAK SPVQTTKYEL IYLGFTLKQN SSGTNFFDPN ASSDLSFLTP DATA SEQUENCE PIPFTYLGYY Q 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 583 P HA 0.000 nan 4.420 nan 0.000 0.216 583 P C 0.000 177.293 177.300 -0.012 0.000 1.155 583 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 583 P CB 0.000 31.677 31.700 -0.039 0.000 0.726 584 E N -0.533 119.667 120.200 0.001 0.000 2.028 584 E HA 0.064 4.454 4.350 0.067 0.000 0.191 584 E C 0.155 176.765 176.600 0.017 0.000 0.988 584 E CA 1.164 57.569 56.400 0.008 0.000 0.799 584 E CB 0.192 29.901 29.700 0.016 0.000 0.755 584 E HN 0.213 nan 8.360 nan 0.000 0.447 585 V N 0.666 120.606 119.914 0.045 0.000 2.483 585 V HA 0.525 4.685 4.120 0.067 0.000 0.297 585 V C -0.565 175.604 176.094 0.126 0.000 1.027 585 V CA -0.656 61.690 62.300 0.076 0.000 0.855 585 V CB 1.501 33.380 31.823 0.095 0.000 0.995 585 V HN 0.165 nan 8.190 nan 0.000 0.424 586 A N 3.377 126.286 122.820 0.148 0.000 2.355 586 A HA 0.993 5.354 4.320 0.067 0.000 0.324 586 A C -0.012 177.857 177.584 0.474 0.000 1.117 586 A CA -0.385 51.821 52.037 0.282 0.000 0.785 586 A CB 1.905 21.029 19.000 0.207 0.000 1.254 586 A HN 0.955 nan 8.150 nan 0.000 0.453 587 T N -1.492 113.349 114.554 0.479 0.000 2.907 587 T HA 0.685 5.075 4.350 0.067 0.000 0.292 587 T C -1.102 173.647 174.700 0.082 0.000 1.043 587 T CA -0.537 61.753 62.100 0.317 0.000 1.003 587 T CB 1.415 70.413 68.868 0.216 0.000 1.084 587 T HN 1.110 nan 8.240 nan 0.000 0.483 588 Y N 2.070 122.116 120.300 -0.423 0.000 2.470 588 Y HA 0.607 5.200 4.550 0.073 0.000 0.341 588 Y C -1.066 174.602 175.900 -0.387 0.000 1.021 588 Y CA -0.760 56.931 58.100 -0.681 0.000 1.025 588 Y CB 1.599 39.140 38.460 -1.531 0.000 1.266 588 Y HN 1.227 nan 8.280 nan 0.000 0.448 589 H N 3.237 121.890 119.070 -0.695 0.000 2.930 589 H HA 0.803 5.399 4.556 0.067 0.000 0.371 589 H C -1.261 173.631 175.328 -0.727 0.000 1.169 589 H CA -1.122 54.565 56.048 -0.602 0.000 1.157 589 H CB 1.209 30.756 29.762 -0.358 0.000 1.789 589 H HN 0.891 nan 8.280 nan 0.000 0.547 590 C N 0.986 119.985 119.300 -0.502 0.000 3.241 590 C HA 1.034 5.534 4.460 0.067 0.000 0.312 590 C C 0.729 175.704 174.990 -0.025 0.000 1.350 590 C CA 0.026 58.837 59.018 -0.345 0.000 1.415 590 C CB 0.849 28.205 27.740 -0.641 0.000 1.770 590 C HN 1.846 nan 8.230 nan 0.000 0.466 591 G N 1.175 110.201 108.800 0.377 0.000 2.610 591 G HA2 0.272 4.272 3.960 0.067 0.000 0.304 591 G HA3 0.272 4.272 3.960 0.067 0.000 0.304 591 G C -1.478 173.694 174.900 0.454 0.000 1.309 591 G CA 0.202 45.647 45.100 0.575 0.000 0.906 591 G HN 1.445 nan 8.290 nan 0.000 0.521 592 D N 0.227 120.839 120.400 0.354 0.000 2.414 592 D HA 0.435 5.116 4.640 0.067 0.000 0.232 592 D C 1.580 177.928 176.300 0.079 0.000 1.070 592 D CA -0.140 53.969 54.000 0.181 0.000 0.839 592 D CB 0.591 41.429 40.800 0.064 0.000 1.079 592 D HN 0.488 nan 8.370 nan 0.000 0.521 593 N N 4.032 122.633 118.700 -0.165 0.000 2.520 593 N HA -0.121 4.659 4.740 0.067 0.000 0.185 593 N C 1.166 176.512 175.510 -0.274 0.000 1.068 593 N CA 0.695 53.402 53.050 -0.572 0.000 0.911 593 N CB -0.266 37.563 38.487 -1.097 0.000 0.961 593 N HN 0.518 nan 8.380 nan 0.000 0.446 594 L N -0.137 120.996 121.223 -0.149 0.000 2.592 594 L HA 0.284 4.665 4.340 0.067 0.000 0.227 594 L C 0.395 177.220 176.870 -0.076 0.000 1.127 594 L CA -0.103 54.677 54.840 -0.099 0.000 0.884 594 L CB -0.298 41.719 42.059 -0.071 0.000 1.065 594 L HN -0.009 nan 8.230 nan 0.000 0.457 595 L N 0.215 121.390 121.223 -0.080 0.000 3.678 595 L HA -0.310 4.070 4.340 0.067 0.000 0.425 595 L C 0.866 177.614 176.870 -0.204 0.000 1.240 595 L CA 0.354 55.121 54.840 -0.122 0.000 0.876 595 L CB -1.520 40.496 42.059 -0.071 0.000 1.766 595 L HN 0.384 nan 8.230 nan 0.000 0.917 596 E N -1.285 118.816 120.200 -0.166 0.000 2.490 596 E HA 0.136 4.526 4.350 0.067 0.000 0.209 596 E C 0.315 176.848 176.600 -0.113 0.000 0.971 596 E CA 0.109 56.448 56.400 -0.102 0.000 0.988 596 E CB 0.629 30.328 29.700 -0.001 0.000 1.029 596 E HN 0.412 nan 8.360 nan 0.000 0.496 597 S N 0.983 116.573 115.700 -0.183 0.000 2.423 597 S HA 0.238 4.748 4.470 0.067 0.000 0.317 597 S C -0.723 173.764 174.600 -0.188 0.000 1.065 597 S CA -0.505 57.648 58.200 -0.079 0.000 1.111 597 S CB 0.076 63.268 63.200 -0.013 0.000 0.968 597 S HN 0.169 nan 8.310 nan 0.000 0.474 598 Y N 2.429 122.752 120.300 0.038 0.000 2.830 598 Y HA 0.148 4.739 4.550 0.068 0.000 0.371 598 Y C 0.862 176.751 175.900 -0.019 0.000 1.246 598 Y CA -0.893 57.209 58.100 0.004 0.000 1.890 598 Y CB -0.665 37.806 38.460 0.018 0.000 1.995 598 Y HN 0.641 nan 8.280 nan 0.000 0.430 599 D N -1.989 118.432 120.400 0.036 0.000 2.469 599 D HA 0.101 4.781 4.640 0.067 0.000 0.215 599 D C -0.038 176.246 176.300 -0.028 0.000 1.154 599 D CA 0.181 54.197 54.000 0.027 0.000 0.832 599 D CB 0.348 41.168 40.800 0.034 0.000 1.008 599 D HN 0.027 nan 8.370 nan 0.000 0.506 600 I N 1.180 121.690 120.570 -0.100 0.000 2.353 600 I HA 0.323 4.534 4.170 0.067 0.000 0.293 600 I C -0.393 175.680 176.117 -0.073 0.000 0.992 600 I CA -1.162 60.008 61.300 -0.216 0.000 1.268 600 I CB 0.501 38.227 38.000 -0.457 0.000 1.387 600 I HN -0.059 nan 8.210 nan 0.000 0.478 601 F N 5.802 125.650 119.950 -0.170 0.000 2.411 601 F HA 0.618 5.185 4.527 0.066 0.000 0.355 601 F C 0.125 175.934 175.800 0.015 0.000 1.117 601 F CA -0.464 57.494 58.000 -0.069 0.000 1.139 601 F CB 0.972 39.981 39.000 0.015 0.000 1.120 601 F HN 0.535 nan 8.300 nan 0.000 0.493 602 A N 4.742 127.260 122.820 -0.502 0.000 2.318 602 A HA 0.535 4.896 4.320 0.067 0.000 0.317 602 A C -0.479 176.700 177.584 -0.675 0.000 1.159 602 A CA -0.605 51.252 52.037 -0.301 0.000 0.799 602 A CB 1.000 19.890 19.000 -0.184 0.000 1.194 602 A HN 0.682 nan 8.150 nan 0.000 0.479 603 S N 1.571 116.839 115.700 -0.720 0.000 2.565 603 S HA 0.597 5.107 4.470 0.067 0.000 0.274 603 S C -0.384 174.003 174.600 -0.355 0.000 1.309 603 S CA -0.194 57.509 58.200 -0.829 0.000 1.043 603 S CB -0.128 62.205 63.200 -1.446 0.000 0.939 603 S HN 0.518 nan 8.310 nan 0.000 0.504 604 L N 5.631 126.589 121.223 -0.442 0.000 2.303 604 L HA 0.671 5.051 4.340 0.067 0.000 0.266 604 L C -2.007 174.447 176.870 -0.693 0.000 1.011 604 L CA -2.051 52.473 54.840 -0.527 0.000 0.818 604 L CB 1.572 43.359 42.059 -0.452 0.000 1.326 604 L HN 0.467 nan 8.230 nan 0.000 0.435 605 P HA 0.111 nan 4.420 nan 0.000 0.273 605 P C -0.670 176.483 177.300 -0.245 0.000 1.250 605 P CA -0.011 62.773 63.100 -0.526 0.000 0.793 605 P CB 0.298 31.768 31.700 -0.383 0.000 1.011 606 N N -0.936 117.702 118.700 -0.103 0.000 2.747 606 N HA -0.165 4.615 4.740 0.067 0.000 0.249 606 N C 0.124 175.577 175.510 -0.095 0.000 1.107 606 N CA 1.508 54.510 53.050 -0.079 0.000 0.707 606 N CB -2.571 35.862 38.487 -0.091 0.000 1.054 606 N HN 0.622 nan 8.380 nan 0.000 0.555 607 T N -3.294 111.206 114.554 -0.090 0.000 7.776 607 T HA -0.235 4.155 4.350 0.067 0.000 0.302 607 T C 0.522 175.134 174.700 -0.147 0.000 2.093 607 T CA 1.481 63.528 62.100 -0.089 0.000 3.360 607 T CB -0.906 67.930 68.868 -0.053 0.000 1.793 607 T HN 0.546 nan 8.240 nan 0.000 1.076 608 N N 1.520 120.094 118.700 -0.210 0.000 2.317 608 N HA 0.621 5.401 4.740 0.067 0.000 0.245 608 N C 0.110 175.390 175.510 -0.383 0.000 1.294 608 N CA 0.621 53.506 53.050 -0.276 0.000 0.924 608 N CB 0.613 38.910 38.487 -0.316 0.000 1.186 608 N HN 0.719 nan 8.380 nan 0.000 0.495 609 A N -1.087 121.445 122.820 -0.479 0.000 2.609 609 A HA 0.823 5.184 4.320 0.067 0.000 0.291 609 A C -1.554 175.551 177.584 -0.799 0.000 1.096 609 A CA -0.459 51.144 52.037 -0.724 0.000 0.684 609 A CB 1.517 20.052 19.000 -0.776 0.000 1.282 609 A HN 0.755 nan 8.150 nan 0.000 0.412 610 A N 0.789 123.028 122.820 -0.969 0.000 2.606 610 A HA 0.761 5.122 4.320 0.067 0.000 0.293 610 A C -1.347 175.821 177.584 -0.693 0.000 1.082 610 A CA -0.704 50.773 52.037 -0.933 0.000 0.685 610 A CB 1.301 19.310 19.000 -1.652 0.000 1.284 610 A HN 0.566 nan 8.150 nan 0.000 0.408 611 K N 0.870 121.001 120.400 -0.448 0.000 2.156 611 K HA 0.616 4.977 4.320 0.067 0.000 0.271 611 K C -0.304 176.226 176.600 -0.117 0.000 0.995 611 K CA -0.305 55.847 56.287 -0.224 0.000 0.890 611 K CB 1.677 34.119 32.500 -0.096 0.000 1.073 611 K HN 1.052 nan 8.250 nan 0.000 0.454 612 V N -1.934 117.944 119.914 -0.060 0.000 3.102 612 V HA 0.862 5.023 4.120 0.067 0.000 0.312 612 V C -0.687 175.366 176.094 -0.069 0.000 1.135 612 V CA -1.278 61.028 62.300 0.010 0.000 1.022 612 V CB 1.836 33.609 31.823 -0.083 0.000 1.056 612 V HN 0.742 nan 8.190 nan 0.000 0.436 613 A N 1.226 123.909 122.820 -0.228 0.000 2.305 613 A HA 1.028 5.389 4.320 0.067 0.000 0.322 613 A C 0.070 177.591 177.584 -0.106 0.000 1.187 613 A CA -0.012 51.822 52.037 -0.338 0.000 0.825 613 A CB 0.930 19.488 19.000 -0.737 0.000 1.164 613 A HN 2.463 nan 8.150 nan 0.000 0.498 614 A N 1.009 123.837 122.820 0.014 0.000 2.587 614 A HA 0.747 5.107 4.320 0.067 0.000 0.293 614 A C -1.704 176.123 177.584 0.404 0.000 1.087 614 A CA -0.402 51.754 52.037 0.198 0.000 0.692 614 A CB 1.187 20.310 19.000 0.205 0.000 1.291 614 A HN 1.583 nan 8.150 nan 0.000 0.407 615 Y N -0.037 120.430 120.300 0.279 0.000 2.433 615 Y HA 0.573 5.165 4.550 0.069 0.000 0.337 615 Y C -0.915 175.133 175.900 0.246 0.000 1.026 615 Y CA -0.919 57.330 58.100 0.249 0.000 1.037 615 Y CB 1.885 40.419 38.460 0.124 0.000 1.245 615 Y HN 1.120 nan 8.280 nan 0.000 0.443 616 C N 7.814 126.821 119.300 -0.488 0.000 2.431 616 C HA 0.803 5.303 4.460 0.067 0.000 0.321 616 C C -1.222 173.432 174.990 -0.561 0.000 1.202 616 C CA -0.521 58.305 59.018 -0.320 0.000 1.398 616 C CB 0.650 28.296 27.740 -0.158 0.000 2.047 616 C HN 1.034 nan 8.230 nan 0.000 0.465 617 R N 5.182 125.514 120.500 -0.279 0.000 2.561 617 R HA 0.834 5.214 4.340 0.067 0.000 0.297 617 R C -1.741 174.516 176.300 -0.072 0.000 0.969 617 R CA -0.549 55.459 56.100 -0.154 0.000 0.879 617 R CB 1.091 31.370 30.300 -0.035 0.000 1.178 617 R HN 0.827 nan 8.270 nan 0.000 0.445 618 L N 2.883 124.085 121.223 -0.036 0.000 2.381 618 L HA 0.774 5.154 4.340 0.067 0.000 0.268 618 L C -0.782 176.158 176.870 0.115 0.000 0.997 618 L CA -1.075 53.765 54.840 -0.001 0.000 0.818 618 L CB 2.251 44.325 42.059 0.026 0.000 1.310 618 L HN 0.739 nan 8.230 nan 0.000 0.416 619 A N 2.128 125.027 122.820 0.133 0.000 2.343 619 A HA 0.891 5.252 4.320 0.067 0.000 0.308 619 A C -0.683 176.991 177.584 0.149 0.000 1.092 619 A CA -0.458 51.692 52.037 0.188 0.000 0.751 619 A CB 1.584 20.635 19.000 0.086 0.000 1.203 619 A HN 0.741 nan 8.150 nan 0.000 0.452 620 A N 1.661 124.584 122.820 0.171 0.000 2.303 620 A HA 0.850 5.211 4.320 0.067 0.000 0.320 620 A C -0.082 177.475 177.584 -0.046 0.000 1.192 620 A CA 0.085 52.090 52.037 -0.054 0.000 0.821 620 A CB 0.902 19.691 19.000 -0.352 0.000 1.188 620 A HN 2.323 nan 8.150 nan 0.000 0.492 621 A N 1.506 124.295 122.820 -0.051 0.000 2.408 621 A HA 0.672 5.033 4.320 0.067 0.000 0.295 621 A C 0.762 178.325 177.584 -0.034 0.000 1.040 621 A CA 0.127 52.147 52.037 -0.029 0.000 0.707 621 A CB 0.567 19.561 19.000 -0.010 0.000 1.235 621 A HN 2.702 nan 8.150 nan 0.000 0.418 622 G N 0.928 109.713 108.800 -0.025 0.000 2.168 622 G HA2 0.142 4.142 3.960 0.067 0.000 0.257 622 G HA3 0.142 4.142 3.960 0.067 0.000 0.257 622 G C 1.687 176.586 174.900 -0.002 0.000 0.997 622 G CA 1.420 46.508 45.100 -0.020 0.000 0.708 622 G HN 2.894 nan 8.290 nan 0.000 0.520 623 G N -3.154 105.656 108.800 0.016 0.000 2.175 623 G HA2 0.005 4.005 3.960 0.067 0.000 0.244 623 G HA3 0.005 4.005 3.960 0.067 0.000 0.244 623 G C 0.312 175.232 174.900 0.032 0.000 0.982 623 G CA 0.512 45.672 45.100 0.099 0.000 0.641 623 G HN 1.659 nan 8.290 nan 0.000 0.527 624 V N 0.937 120.826 119.914 -0.041 0.000 2.435 624 V HA 0.700 4.860 4.120 0.067 0.000 0.290 624 V C 0.268 176.257 176.094 -0.175 0.000 1.030 624 V CA -0.795 61.451 62.300 -0.090 0.000 0.881 624 V CB 1.952 33.742 31.823 -0.054 0.000 0.983 624 V HN 0.309 nan 8.190 nan 0.000 0.445 625 V N 3.527 123.237 119.914 -0.340 0.000 2.448 625 V HA 0.562 4.723 4.120 0.067 0.000 0.295 625 V C 0.003 175.875 176.094 -0.370 0.000 1.025 625 V CA -0.218 61.832 62.300 -0.416 0.000 0.859 625 V CB 1.900 33.251 31.823 -0.786 0.000 0.988 625 V HN 0.894 nan 8.190 nan 0.000 0.431 626 S N 2.206 117.777 115.700 -0.215 0.000 2.532 626 S HA 0.962 5.472 4.470 0.067 0.000 0.301 626 S C 0.208 174.645 174.600 -0.271 0.000 1.083 626 S CA -0.216 57.855 58.200 -0.216 0.000 1.025 626 S CB 2.017 65.145 63.200 -0.121 0.000 1.056 626 S HN 1.211 nan 8.310 nan 0.000 0.494 627 G N 0.604 109.111 108.800 -0.488 0.000 2.600 627 G HA2 0.686 4.686 3.960 0.067 0.000 0.293 627 G HA3 0.686 4.686 3.960 0.067 0.000 0.293 627 G C -1.193 173.381 174.900 -0.543 0.000 1.408 627 G CA -0.487 44.310 45.100 -0.506 0.000 0.782 627 G HN 0.823 nan 8.290 nan 0.000 0.482 628 T N -2.394 112.017 114.554 -0.239 0.000 2.906 628 T HA 0.724 5.115 4.350 0.067 0.000 0.295 628 T C -1.245 173.589 174.700 0.224 0.000 1.075 628 T CA -0.673 61.437 62.100 0.017 0.000 1.005 628 T CB 2.100 71.010 68.868 0.069 0.000 1.136 628 T HN 1.153 nan 8.240 nan 0.000 0.498 629 I N 0.839 121.628 120.570 0.366 0.000 2.582 629 I HA 0.613 4.824 4.170 0.067 0.000 0.292 629 I C -0.975 175.332 176.117 0.317 0.000 1.066 629 I CA -0.658 60.874 61.300 0.386 0.000 1.053 629 I CB 2.154 40.447 38.000 0.489 0.000 1.241 629 I HN 0.941 nan 8.210 nan 0.000 0.421 630 Q N 5.866 125.855 119.800 0.316 0.000 2.347 630 Q HA 0.818 5.199 4.340 0.067 0.000 0.271 630 Q C -2.151 173.995 176.000 0.243 0.000 1.064 630 Q CA -0.686 55.269 55.803 0.254 0.000 0.800 630 Q CB 2.196 31.069 28.738 0.225 0.000 1.304 630 Q HN 0.600 nan 8.270 nan 0.000 0.438 631 V N 1.946 121.978 119.914 0.196 0.000 2.925 631 V HA 0.728 4.888 4.120 0.067 0.000 0.311 631 V C -0.660 175.523 176.094 0.148 0.000 1.104 631 V CA -0.633 61.757 62.300 0.149 0.000 0.954 631 V CB 2.218 34.092 31.823 0.085 0.000 1.022 631 V HN 0.860 nan 8.190 nan 0.000 0.427 632 T N 1.549 116.113 114.554 0.017 0.000 2.894 632 T HA 0.765 5.156 4.350 0.067 0.000 0.309 632 T C -1.201 173.354 174.700 -0.242 0.000 1.208 632 T CA -0.079 61.935 62.100 -0.143 0.000 1.016 632 T CB 1.893 70.749 68.868 -0.019 0.000 1.192 632 T HN 1.024 nan 8.240 nan 0.000 0.491 633 S N 1.208 116.537 115.700 -0.618 0.000 2.615 633 S HA 0.759 5.270 4.470 0.067 0.000 0.268 633 S C -2.164 172.256 174.600 -0.300 0.000 1.146 633 S CA -0.700 57.324 58.200 -0.293 0.000 0.818 633 S CB 0.952 64.044 63.200 -0.181 0.000 1.111 633 S HN 0.834 nan 8.310 nan 0.000 0.465 634 Y N -0.467 119.767 120.300 -0.110 0.000 2.576 634 Y HA 0.845 5.435 4.550 0.067 0.000 0.346 634 Y C 0.822 176.676 175.900 -0.077 0.000 1.018 634 Y CA -0.583 57.480 58.100 -0.061 0.000 1.050 634 Y CB 0.806 39.174 38.460 -0.153 0.000 1.280 634 Y HN 0.625 nan 8.280 nan 0.000 0.474 635 A N 1.434 124.120 122.820 -0.223 0.000 1.978 635 A HA -0.050 4.310 4.320 0.067 0.000 0.220 635 A C 2.055 179.517 177.584 -0.205 0.000 1.170 635 A CA 2.109 53.764 52.037 -0.636 0.000 0.636 635 A CB -1.633 16.931 19.000 -0.726 0.000 0.810 635 A HN 1.253 nan 8.150 nan 0.000 0.448 636 G N -0.935 107.846 108.800 -0.031 0.000 2.448 636 G HA2 -0.191 3.809 3.960 0.067 0.000 0.219 636 G HA3 -0.191 3.809 3.960 0.067 0.000 0.219 636 G C 1.459 176.279 174.900 -0.134 0.000 1.127 636 G CA 0.515 45.609 45.100 -0.010 0.000 0.766 636 G HN 0.457 nan 8.290 nan 0.000 0.552 637 R N -1.083 119.227 120.500 -0.317 0.000 2.334 637 R HA 0.135 4.516 4.340 0.067 0.000 0.220 637 R C -0.211 175.997 176.300 -0.152 0.000 0.917 637 R CA -0.304 55.618 56.100 -0.297 0.000 1.073 637 R CB 0.130 30.124 30.300 -0.510 0.000 1.056 637 R HN 0.361 nan 8.270 nan 0.000 0.506 638 W N 1.979 123.137 121.300 -0.236 0.000 2.666 638 W HA 0.354 5.054 4.660 0.066 0.000 0.334 638 W C -2.489 173.946 176.519 -0.140 0.000 1.051 638 W CA -2.274 54.986 57.345 -0.142 0.000 1.224 638 W CB 1.806 31.254 29.460 -0.019 0.000 1.405 638 W HN -0.181 nan 8.180 nan 0.000 0.513 639 P HA 0.009 nan 4.420 nan 0.000 0.269 639 P C -0.304 176.992 177.300 -0.007 0.000 1.215 639 P CA 0.304 63.334 63.100 -0.116 0.000 0.780 639 P CB 0.643 32.197 31.700 -0.243 0.000 0.898 640 K N 1.358 121.748 120.400 -0.016 0.000 3.129 640 K HA 0.296 4.656 4.320 0.067 0.000 0.224 640 K C -0.441 176.175 176.600 0.026 0.000 1.249 640 K CA -0.279 56.035 56.287 0.046 0.000 1.177 640 K CB -0.145 32.375 32.500 0.033 0.000 1.393 640 K HN 0.298 nan 8.250 nan 0.000 0.459 641 V N -3.354 116.539 119.914 -0.034 0.000 2.789 641 V HA 0.930 5.090 4.120 0.067 0.000 0.311 641 V C 0.273 176.359 176.094 -0.012 0.000 1.073 641 V CA -0.322 61.962 62.300 -0.027 0.000 0.921 641 V CB 1.424 33.206 31.823 -0.068 0.000 1.009 641 V HN 0.593 nan 8.190 nan 0.000 0.426 642 G N 2.286 111.139 108.800 0.089 0.000 2.728 642 G HA2 -0.081 3.920 3.960 0.067 0.000 0.294 642 G HA3 -0.081 3.920 3.960 0.067 0.000 0.294 642 G C -0.849 174.259 174.900 0.346 0.000 1.342 642 G CA 0.010 45.218 45.100 0.181 0.000 0.866 642 G HN 1.513 nan 8.290 nan 0.000 0.534 643 N N -0.313 118.587 118.700 0.334 0.000 2.448 643 N HA 0.493 5.274 4.740 0.067 0.000 0.279 643 N C 1.452 177.045 175.510 0.139 0.000 1.025 643 N CA 0.323 53.504 53.050 0.218 0.000 0.898 643 N CB 1.820 40.369 38.487 0.103 0.000 1.303 643 N HN 1.097 nan 8.380 nan 0.000 0.495 644 S N 2.017 117.586 115.700 -0.218 0.000 2.423 644 S HA -0.080 4.430 4.470 0.067 0.000 0.231 644 S C 1.711 176.200 174.600 -0.184 0.000 1.014 644 S CA 0.871 58.800 58.200 -0.451 0.000 0.965 644 S CB -0.229 62.342 63.200 -1.047 0.000 0.785 644 S HN 0.271 nan 8.310 nan 0.000 0.495 645 V N 2.899 122.741 119.914 -0.121 0.000 2.295 645 V HA -0.151 4.009 4.120 0.067 0.000 0.246 645 V C 3.186 179.262 176.094 -0.030 0.000 1.049 645 V CA 2.171 64.429 62.300 -0.071 0.000 1.024 645 V CB -1.515 30.279 31.823 -0.048 0.000 0.648 645 V HN 0.886 nan 8.190 nan 0.000 0.447 646 T N -2.898 111.658 114.554 0.003 0.000 3.009 646 T HA -0.066 4.324 4.350 0.067 0.000 0.258 646 T C 1.367 176.093 174.700 0.044 0.000 1.063 646 T CA 1.055 63.169 62.100 0.023 0.000 1.139 646 T CB -0.182 68.706 68.868 0.033 0.000 0.890 646 T HN 0.421 nan 8.240 nan 0.000 0.471 647 D N 1.402 121.850 120.400 0.080 0.000 2.346 647 D HA 0.326 5.006 4.640 0.067 0.000 0.206 647 D C 1.356 177.719 176.300 0.104 0.000 1.001 647 D CA 0.978 55.047 54.000 0.115 0.000 0.871 647 D CB -0.014 40.903 40.800 0.196 0.000 0.943 647 D HN 0.715 nan 8.370 nan 0.000 0.518 648 G N 0.967 109.802 108.800 0.058 0.000 2.758 648 G HA2 -0.224 3.776 3.960 0.067 0.000 0.686 648 G HA3 -0.224 3.776 3.960 0.067 0.000 0.686 648 G C -0.493 174.454 174.900 0.078 0.000 1.389 648 G CA -0.723 44.386 45.100 0.014 0.000 0.845 648 G HN 0.181 nan 8.290 nan 0.000 0.572 649 I N 1.212 121.768 120.570 -0.023 0.000 2.301 649 I HA 0.356 4.566 4.170 0.067 0.000 0.292 649 I C 0.593 176.820 176.117 0.184 0.000 1.046 649 I CA -0.101 61.247 61.300 0.080 0.000 1.282 649 I CB 1.021 38.815 38.000 -0.342 0.000 1.409 649 I HN 0.306 nan 8.210 nan 0.000 0.484 650 K N 7.561 128.164 120.400 0.338 0.000 2.345 650 K HA 0.732 5.093 4.320 0.067 0.000 0.255 650 K C -1.078 175.745 176.600 0.372 0.000 0.934 650 K CA -0.588 55.849 56.287 0.249 0.000 0.801 650 K CB 2.199 34.793 32.500 0.156 0.000 1.137 650 K HN 0.471 nan 8.250 nan 0.000 0.424 651 F N -0.650 119.459 119.950 0.265 0.000 2.741 651 F HA 0.801 5.370 4.527 0.069 0.000 0.313 651 F C -1.849 174.198 175.800 0.412 0.000 1.153 651 F CA -1.341 56.798 58.000 0.231 0.000 0.931 651 F CB 1.073 40.212 39.000 0.231 0.000 1.335 651 F HN 0.443 nan 8.300 nan 0.000 0.460 652 A N 1.789 124.891 122.820 0.470 0.000 2.486 652 A HA 0.851 5.211 4.320 0.067 0.000 0.300 652 A C -1.247 176.606 177.584 0.448 0.000 1.048 652 A CA -0.611 51.598 52.037 0.288 0.000 0.696 652 A CB 1.520 20.559 19.000 0.064 0.000 1.278 652 A HN 1.445 nan 8.150 nan 0.000 0.405 653 I N -0.668 120.126 120.570 0.373 0.000 3.002 653 I HA 0.894 5.104 4.170 0.067 0.000 0.310 653 I C -1.563 174.674 176.117 0.200 0.000 1.087 653 I CA -1.113 60.453 61.300 0.443 0.000 1.017 653 I CB 2.174 40.424 38.000 0.417 0.000 1.226 653 I HN 0.295 nan 8.210 nan 0.000 0.443 654 V N 4.628 124.644 119.914 0.170 0.000 2.487 654 V HA 0.373 4.533 4.120 0.067 0.000 0.298 654 V C -0.025 176.261 176.094 0.320 0.000 1.028 654 V CA -0.636 61.694 62.300 0.050 0.000 0.860 654 V CB 1.772 33.439 31.823 -0.259 0.000 0.991 654 V HN 0.557 nan 8.190 nan 0.000 0.427 655 V N 4.510 124.532 119.914 0.180 0.000 2.432 655 V HA 0.444 4.604 4.120 0.067 0.000 0.275 655 V C 0.423 176.501 176.094 -0.027 0.000 1.043 655 V CA -0.137 62.206 62.300 0.072 0.000 0.925 655 V CB 1.732 33.545 31.823 -0.016 0.000 0.985 655 V HN 1.015 nan 8.190 nan 0.000 0.466 656 S N 4.402 120.066 115.700 -0.061 0.000 2.130 656 S HA 0.381 4.891 4.470 0.067 0.000 0.165 656 S C -2.148 172.406 174.600 -0.076 0.000 1.677 656 S CA -1.239 56.938 58.200 -0.039 0.000 1.227 656 S CB 1.303 64.525 63.200 0.038 0.000 1.115 656 S HN 0.482 nan 8.310 nan 0.000 0.452 657 P HA -0.061 nan 4.420 nan 0.000 0.216 657 P C -1.508 175.724 177.300 -0.113 0.000 1.150 657 P CA 1.385 64.334 63.100 -0.251 0.000 0.843 657 P CB -0.994 30.498 31.700 -0.347 0.000 0.787 658 P HA 0.049 nan 4.420 nan 0.000 0.255 658 P C 1.072 178.350 177.300 -0.037 0.000 1.357 658 P CA 0.460 63.484 63.100 -0.126 0.000 0.839 658 P CB -0.953 30.700 31.700 -0.079 0.000 1.356 659 M N -0.826 118.771 119.600 -0.005 0.000 2.460 659 M HA -0.083 4.438 4.480 0.067 0.000 0.263 659 M C 1.227 177.535 176.300 0.014 0.000 1.071 659 M CA 1.670 56.983 55.300 0.021 0.000 1.096 659 M CB -1.001 31.632 32.600 0.054 0.000 1.408 659 M HN -0.195 nan 8.290 nan 0.000 0.463 660 D N 2.792 123.191 120.400 -0.003 0.000 2.178 660 D HA -0.229 4.451 4.640 0.067 0.000 0.201 660 D C 1.464 177.758 176.300 -0.011 0.000 0.980 660 D CA 1.827 55.821 54.000 -0.010 0.000 0.842 660 D CB -0.474 40.313 40.800 -0.022 0.000 0.948 660 D HN 0.759 nan 8.370 nan 0.000 0.472 661 K N -0.929 119.462 120.400 -0.016 0.000 2.358 661 K HA 0.163 4.523 4.320 0.067 0.000 0.200 661 K C -0.146 176.468 176.600 0.024 0.000 1.030 661 K CA -0.290 55.998 56.287 0.002 0.000 1.097 661 K CB 0.685 33.184 32.500 -0.001 0.000 0.862 661 K HN -0.139 nan 8.250 nan 0.000 0.534 662 D N 1.120 121.534 120.400 0.024 0.000 2.472 662 D HA 0.219 4.900 4.640 0.067 0.000 0.248 662 D C -2.331 173.983 176.300 0.024 0.000 1.271 662 D CA -2.074 51.944 54.000 0.031 0.000 0.888 662 D CB 1.722 42.552 40.800 0.051 0.000 1.337 662 D HN -0.189 nan 8.370 nan 0.000 0.526 663 P HA -0.049 nan 4.420 nan 0.000 0.220 663 P C 1.389 178.701 177.300 0.019 0.000 1.148 663 P CA 0.518 63.631 63.100 0.022 0.000 0.803 663 P CB 0.329 32.040 31.700 0.017 0.000 0.782 664 R N -0.086 120.422 120.500 0.013 0.000 2.237 664 R HA 0.001 4.381 4.340 0.067 0.000 0.219 664 R C 1.966 178.264 176.300 -0.003 0.000 1.080 664 R CA 1.379 57.482 56.100 0.005 0.000 0.995 664 R CB -0.879 29.424 30.300 0.006 0.000 0.875 664 R HN 0.323 nan 8.270 nan 0.000 0.462 665 S N 0.164 115.866 115.700 0.004 0.000 2.562 665 S HA -0.027 4.484 4.470 0.067 0.000 0.221 665 S C 0.949 175.547 174.600 -0.004 0.000 0.975 665 S CA -0.066 58.129 58.200 -0.010 0.000 0.918 665 S CB -0.152 63.051 63.200 0.006 0.000 0.772 665 S HN 0.031 nan 8.310 nan 0.000 0.531 666 N N 2.013 120.730 118.700 0.029 0.000 3.103 666 N HA 0.218 4.998 4.740 0.067 0.000 0.305 666 N C 0.663 176.199 175.510 0.044 0.000 1.232 666 N CA -0.174 52.929 53.050 0.088 0.000 1.190 666 N CB -0.686 37.869 38.487 0.114 0.000 1.461 666 N HN 0.471 nan 8.380 nan 0.000 0.538 667 L N -0.527 120.673 121.223 -0.039 0.000 2.141 667 L HA -0.057 4.324 4.340 0.067 0.000 0.209 667 L C 1.655 178.591 176.870 0.110 0.000 1.094 667 L CA 0.757 55.527 54.840 -0.117 0.000 0.763 667 L CB -0.144 41.538 42.059 -0.629 0.000 0.908 667 L HN 0.272 nan 8.230 nan 0.000 0.437 668 S N -1.187 114.583 115.700 0.116 0.000 2.593 668 S HA 0.022 4.532 4.470 0.067 0.000 0.217 668 S C 0.351 174.904 174.600 -0.077 0.000 0.966 668 S CA -0.105 58.179 58.200 0.141 0.000 0.914 668 S CB 0.055 63.209 63.200 -0.077 0.000 0.776 668 S HN 0.394 nan 8.310 nan 0.000 0.523 669 Q N -0.393 119.403 119.800 -0.008 0.000 2.470 669 Q HA -0.188 4.192 4.340 0.067 0.000 0.294 669 Q C -0.978 175.023 176.000 0.002 0.000 1.356 669 Q CA 0.277 56.080 55.803 0.000 0.000 0.805 669 Q CB -1.838 26.886 28.738 -0.024 0.000 1.157 669 Q HN 0.579 nan 8.270 nan 0.000 0.431 670 W N -0.135 121.208 121.300 0.071 0.000 1.992 670 W HA 0.303 5.004 4.660 0.069 0.000 0.360 670 W C 1.594 178.133 176.519 0.033 0.000 1.369 670 W CA -0.310 57.071 57.345 0.059 0.000 1.403 670 W CB 0.217 29.710 29.460 0.055 0.000 1.215 670 W HN 0.173 nan 8.180 nan 0.000 0.643 671 L N 0.044 121.458 121.223 0.318 0.000 2.630 671 L HA 0.329 4.709 4.340 0.067 0.000 0.180 671 L C 2.061 178.986 176.870 0.092 0.000 1.221 671 L CA 0.954 55.892 54.840 0.163 0.000 0.853 671 L CB -1.265 40.868 42.059 0.122 0.000 1.172 671 L HN 0.694 nan 8.230 nan 0.000 0.508 672 G N -0.490 108.339 108.800 0.047 0.000 2.670 672 G HA2 0.369 4.369 3.960 0.067 0.000 0.219 672 G HA3 0.369 4.369 3.960 0.067 0.000 0.219 672 G C 0.185 174.981 174.900 -0.173 0.000 1.342 672 G CA 0.590 45.658 45.100 -0.053 0.000 0.902 672 G HN 0.609 nan 8.290 nan 0.000 0.553 673 A N -1.808 120.796 122.820 -0.360 0.000 2.433 673 A HA 0.185 4.545 4.320 0.067 0.000 0.685 673 A C -0.066 177.160 177.584 -0.596 0.000 0.139 673 A CA 0.565 52.174 52.037 -0.714 0.000 0.033 673 A CB -1.767 16.888 19.000 -0.576 0.000 3.970 673 A HN 1.032 nan 8.150 nan 0.000 0.547 674 T N 3.669 117.710 114.554 -0.854 0.000 2.892 674 T HA 0.528 4.918 4.350 0.067 0.000 0.311 674 T C 0.041 174.433 174.700 -0.512 0.000 1.033 674 T CA -0.171 61.571 62.100 -0.597 0.000 0.991 674 T CB 1.173 69.694 68.868 -0.579 0.000 0.981 674 T HN 1.220 nan 8.240 nan 0.000 0.457 675 V N 4.502 124.273 119.914 -0.240 0.000 2.567 675 V HA 0.623 4.783 4.120 0.067 0.000 0.289 675 V C -0.468 175.692 176.094 0.110 0.000 1.049 675 V CA -0.664 61.609 62.300 -0.045 0.000 0.969 675 V CB 1.172 33.028 31.823 0.055 0.000 0.995 675 V HN 0.802 nan 8.190 nan 0.000 0.471 676 F N 6.735 126.702 119.950 0.028 0.000 2.569 676 F HA 0.712 5.278 4.527 0.066 0.000 0.312 676 F C -2.472 173.381 175.800 0.089 0.000 1.109 676 F CA -2.442 55.588 58.000 0.050 0.000 0.919 676 F CB 2.483 41.514 39.000 0.051 0.000 1.211 676 F HN 0.331 nan 8.300 nan 0.000 0.446 677 P HA 0.164 nan 4.420 nan 0.000 0.269 677 P C -0.914 176.165 177.300 -0.368 0.000 1.209 677 P CA -0.181 62.299 63.100 -1.033 0.000 0.776 677 P CB 0.762 32.023 31.700 -0.730 0.000 0.876 678 A N 2.217 124.877 122.820 -0.267 0.000 2.565 678 A HA 0.367 4.727 4.320 0.067 0.000 0.237 678 A C 1.525 179.054 177.584 -0.091 0.000 1.053 678 A CA 0.736 52.714 52.037 -0.099 0.000 0.755 678 A CB -1.491 17.479 19.000 -0.050 0.000 0.980 678 A HN 0.929 nan 8.150 nan 0.000 0.506 679 G N 0.563 109.332 108.800 -0.052 0.000 2.179 679 G HA2 0.141 4.141 3.960 0.067 0.000 0.257 679 G HA3 0.141 4.141 3.960 0.067 0.000 0.257 679 G C 0.522 175.395 174.900 -0.045 0.000 1.010 679 G CA 0.565 45.638 45.100 -0.044 0.000 0.736 679 G HN 2.221 nan 8.290 nan 0.000 0.513 680 A N -0.059 122.739 122.820 -0.037 0.000 2.401 680 A HA 0.688 5.048 4.320 0.067 0.000 0.259 680 A C 0.879 178.468 177.584 0.008 0.000 1.103 680 A CA 1.036 53.064 52.037 -0.014 0.000 0.789 680 A CB 0.521 19.534 19.000 0.021 0.000 1.035 680 A HN 1.389 nan 8.150 nan 0.000 0.491 681 T N 0.939 115.476 114.554 -0.029 0.000 2.930 681 T HA 0.236 4.627 4.350 0.067 0.000 0.306 681 T C 1.677 176.360 174.700 -0.030 0.000 1.045 681 T CA 0.496 62.558 62.100 -0.064 0.000 1.134 681 T CB 0.210 69.008 68.868 -0.118 0.000 0.961 681 T HN 1.024 nan 8.240 nan 0.000 0.545 682 T N 2.534 117.066 114.554 -0.038 0.000 3.051 682 T HA 0.027 4.417 4.350 0.067 0.000 0.269 682 T C 2.212 176.812 174.700 -0.167 0.000 1.127 682 T CA 0.817 62.941 62.100 0.040 0.000 1.107 682 T CB -0.434 68.428 68.868 -0.010 0.000 0.898 682 T HN 0.691 nan 8.240 nan 0.000 0.517 683 A N 1.995 124.559 122.820 -0.426 0.000 1.986 683 A HA 0.050 4.410 4.320 0.067 0.000 0.220 683 A C 2.332 179.615 177.584 -0.501 0.000 1.171 683 A CA 1.392 52.997 52.037 -0.720 0.000 0.640 683 A CB -0.976 17.564 19.000 -0.766 0.000 0.811 683 A HN 0.595 nan 8.150 nan 0.000 0.451 684 L N -2.121 118.883 121.223 -0.364 0.000 2.187 684 L HA -0.173 4.207 4.340 0.067 0.000 0.213 684 L C 1.653 178.211 176.870 -0.519 0.000 1.100 684 L CA 1.056 55.628 54.840 -0.446 0.000 0.765 684 L CB -0.445 41.191 42.059 -0.704 0.000 0.904 684 L HN 0.457 nan 8.230 nan 0.000 0.437 685 F N -1.465 118.426 119.950 -0.100 0.000 2.727 685 F HA 0.146 4.716 4.527 0.072 0.000 0.302 685 F C 1.375 177.219 175.800 0.073 0.000 1.097 685 F CA -0.237 57.733 58.000 -0.050 0.000 1.330 685 F CB -0.125 38.702 39.000 -0.287 0.000 1.084 685 F HN -0.191 nan 8.300 nan 0.000 0.578 686 S N 1.344 117.141 115.700 0.161 0.000 2.565 686 S HA 0.248 4.758 4.470 0.067 0.000 0.274 686 S C -2.233 172.609 174.600 0.403 0.000 1.309 686 S CA -1.165 57.169 58.200 0.223 0.000 1.043 686 S CB 0.781 64.087 63.200 0.176 0.000 0.939 686 S HN -0.173 nan 8.310 nan 0.000 0.504 687 P HA -0.043 nan 4.420 nan 0.000 0.265 687 P C -0.026 177.376 177.300 0.169 0.000 1.187 687 P CA -0.088 63.156 63.100 0.240 0.000 0.766 687 P CB 0.298 32.033 31.700 0.059 0.000 0.820 688 N N 4.962 123.701 118.700 0.066 0.000 2.357 688 N HA -0.076 4.705 4.740 0.067 0.000 0.257 688 N C -1.307 174.008 175.510 -0.325 0.000 1.250 688 N CA -0.778 52.128 53.050 -0.241 0.000 0.862 688 N CB 0.500 38.900 38.487 -0.146 0.000 1.066 688 N HN 0.233 nan 8.380 nan 0.000 0.468 689 P HA -0.095 nan 4.420 nan 0.000 0.219 689 P C 0.660 177.707 177.300 -0.423 0.000 1.150 689 P CA 1.344 64.118 63.100 -0.544 0.000 0.814 689 P CB -0.002 31.229 31.700 -0.782 0.000 0.787 690 Y N 0.651 120.810 120.300 -0.236 0.000 2.220 690 Y HA 0.066 4.645 4.550 0.048 0.000 0.291 690 Y C 2.958 178.814 175.900 -0.073 0.000 1.129 690 Y CA 1.503 59.526 58.100 -0.127 0.000 1.161 690 Y CB -1.777 36.623 38.460 -0.101 0.000 0.997 690 Y HN -0.048 nan 8.280 nan 0.000 0.522 691 G N -0.986 107.869 108.800 0.091 0.000 2.450 691 G HA2 -0.235 3.765 3.960 0.067 0.000 0.220 691 G HA3 -0.235 3.765 3.960 0.067 0.000 0.220 691 G C 1.791 176.704 174.900 0.022 0.000 1.130 691 G CA 1.363 46.500 45.100 0.061 0.000 0.760 691 G HN 0.375 nan 8.290 nan 0.000 0.557 692 S N -0.100 115.590 115.700 -0.017 0.000 2.453 692 S HA 0.121 4.631 4.470 0.067 0.000 0.231 692 S C 0.739 175.324 174.600 -0.025 0.000 1.005 692 S CA -0.344 57.841 58.200 -0.024 0.000 0.949 692 S CB -0.086 63.089 63.200 -0.041 0.000 0.774 692 S HN 0.123 nan 8.310 nan 0.000 0.510 693 L N 3.743 124.953 121.223 -0.021 0.000 2.660 693 L HA 0.047 4.428 4.340 0.067 0.000 0.272 693 L C 0.826 177.691 176.870 -0.009 0.000 1.194 693 L CA 0.559 55.391 54.840 -0.013 0.000 0.945 693 L CB -1.131 40.935 42.059 0.012 0.000 1.212 693 L HN 0.248 nan 8.230 nan 0.000 0.490 694 N N 1.131 119.821 118.700 -0.017 0.000 2.936 694 N HA -0.233 4.547 4.740 0.067 0.000 0.236 694 N C 1.046 176.542 175.510 -0.022 0.000 0.930 694 N CA 1.479 54.518 53.050 -0.018 0.000 0.966 694 N CB -0.802 37.678 38.487 -0.012 0.000 1.090 694 N HN 0.816 nan 8.380 nan 0.000 0.592 695 T N -2.471 112.070 114.554 -0.022 0.000 2.985 695 T HA 0.358 4.748 4.350 0.067 0.000 0.254 695 T C 0.839 175.520 174.700 -0.032 0.000 1.021 695 T CA -0.242 61.842 62.100 -0.027 0.000 0.957 695 T CB 0.790 69.648 68.868 -0.017 0.000 1.047 695 T HN 0.275 nan 8.240 nan 0.000 0.511 696 I N 2.781 123.332 120.570 -0.031 0.000 2.779 696 I HA 0.243 4.453 4.170 0.067 0.000 0.285 696 I C -0.385 175.702 176.117 -0.049 0.000 1.134 696 I CA 0.085 61.363 61.300 -0.037 0.000 1.398 696 I CB 1.108 39.088 38.000 -0.032 0.000 1.404 696 I HN 0.103 nan 8.210 nan 0.000 0.587 697 T N 4.870 119.385 114.554 -0.066 0.000 2.795 697 T HA 0.281 4.672 4.350 0.067 0.000 0.282 697 T C -0.379 174.278 174.700 -0.072 0.000 0.980 697 T CA -0.398 61.648 62.100 -0.090 0.000 1.012 697 T CB 0.982 69.750 68.868 -0.167 0.000 0.936 697 T HN 0.565 nan 8.240 nan 0.000 0.457 698 T N 4.657 119.178 114.554 -0.054 0.000 2.733 698 T HA 0.417 4.807 4.350 0.067 0.000 0.294 698 T C 0.467 175.156 174.700 -0.018 0.000 0.956 698 T CA -0.567 61.515 62.100 -0.030 0.000 0.987 698 T CB 0.188 69.046 68.868 -0.018 0.000 0.920 698 T HN 0.333 nan 8.240 nan 0.000 0.470 699 L N 4.829 126.055 121.223 0.005 0.000 2.436 699 L HA 0.308 4.688 4.340 0.067 0.000 0.265 699 L C -1.837 175.091 176.870 0.096 0.000 1.168 699 L CA -2.203 52.674 54.840 0.063 0.000 0.815 699 L CB 0.013 42.134 42.059 0.103 0.000 1.109 699 L HN 0.320 nan 8.230 nan 0.000 0.462 700 P HA -0.057 nan 4.420 nan 0.000 0.264 700 P C 0.367 177.759 177.300 0.152 0.000 1.179 700 P CA 0.147 63.330 63.100 0.138 0.000 0.763 700 P CB 0.554 32.353 31.700 0.165 0.000 0.806 701 S N 3.055 118.818 115.700 0.105 0.000 2.423 701 S HA -0.067 4.443 4.470 0.067 0.000 0.231 701 S C 1.212 175.880 174.600 0.115 0.000 1.014 701 S CA 0.511 58.766 58.200 0.092 0.000 0.965 701 S CB -0.613 62.622 63.200 0.058 0.000 0.785 701 S HN 0.369 nan 8.310 nan 0.000 0.495 702 I N 2.934 123.578 120.570 0.123 0.000 3.113 702 I HA 0.074 4.284 4.170 0.067 0.000 0.318 702 I C 1.750 177.984 176.117 0.196 0.000 1.158 702 I CA 0.079 61.453 61.300 0.123 0.000 2.393 702 I CB -2.311 35.747 38.000 0.097 0.000 1.678 702 I HN 0.263 nan 8.210 nan 0.000 1.132 703 A N 4.489 127.425 122.820 0.194 0.000 2.266 703 A HA -0.216 4.144 4.320 0.067 0.000 0.219 703 A C 2.166 179.945 177.584 0.325 0.000 1.178 703 A CA 2.007 54.209 52.037 0.275 0.000 0.678 703 A CB -0.482 18.591 19.000 0.121 0.000 0.789 703 A HN 0.770 nan 8.150 nan 0.000 0.486 704 S N -2.107 113.705 115.700 0.186 0.000 2.556 704 S HA 0.224 4.734 4.470 0.067 0.000 0.216 704 S C 0.165 174.829 174.600 0.107 0.000 0.970 704 S CA 0.427 58.711 58.200 0.140 0.000 0.912 704 S CB 0.095 63.344 63.200 0.082 0.000 0.790 704 S HN 0.448 nan 8.310 nan 0.000 0.504 705 D N 1.014 121.423 120.400 0.014 0.000 2.472 705 D HA 0.224 4.905 4.640 0.067 0.000 0.248 705 D C -0.240 176.060 176.300 -0.000 0.000 1.271 705 D CA -0.620 53.303 54.000 -0.128 0.000 0.888 705 D CB -0.021 40.765 40.800 -0.024 0.000 1.337 705 D HN 0.465 nan 8.370 nan 0.000 0.526 706 W N 2.799 124.239 121.300 0.232 0.000 2.653 706 W HA 0.299 5.001 4.660 0.069 0.000 0.391 706 W C -0.380 176.310 176.519 0.285 0.000 0.962 706 W CA -0.883 56.592 57.345 0.217 0.000 1.900 706 W CB -0.968 28.616 29.460 0.205 0.000 1.176 706 W HN 0.179 nan 8.180 nan 0.000 0.582 707 Y N 3.065 123.445 120.300 0.133 0.000 2.620 707 Y HA 0.227 4.819 4.550 0.070 0.000 0.330 707 Y C -0.282 175.753 175.900 0.225 0.000 1.186 707 Y CA 0.587 58.826 58.100 0.232 0.000 1.467 707 Y CB 0.746 39.219 38.460 0.021 0.000 1.262 707 Y HN -0.171 nan 8.280 nan 0.000 0.550 708 V N 9.149 128.798 119.914 -0.441 0.000 2.444 708 V HA 0.339 4.499 4.120 0.067 0.000 0.294 708 V C -2.187 173.507 176.094 -0.667 0.000 1.022 708 V CA -2.145 59.903 62.300 -0.420 0.000 0.850 708 V CB 1.562 33.158 31.823 -0.378 0.000 0.992 708 V HN 0.721 nan 8.190 nan 0.000 0.426 709 P HA 0.161 nan 4.420 nan 0.000 0.269 709 P C 0.939 178.175 177.300 -0.106 0.000 1.209 709 P CA -0.009 63.011 63.100 -0.133 0.000 0.776 709 P CB 0.777 32.520 31.700 0.072 0.000 0.876 710 E N 1.098 121.269 120.200 -0.049 0.000 2.136 710 E HA -0.254 4.137 4.350 0.067 0.000 0.202 710 E C 1.660 178.322 176.600 0.103 0.000 1.019 710 E CA 2.220 58.607 56.400 -0.023 0.000 0.819 710 E CB -0.305 29.365 29.700 -0.050 0.000 0.739 710 E HN 0.580 nan 8.360 nan 0.000 0.458 711 S N 0.453 116.198 115.700 0.076 0.000 2.515 711 S HA -0.016 4.494 4.470 0.067 0.000 0.231 711 S C 1.338 175.961 174.600 0.039 0.000 0.987 711 S CA 0.539 58.787 58.200 0.079 0.000 0.936 711 S CB 0.065 63.301 63.200 0.061 0.000 0.766 711 S HN 0.136 nan 8.310 nan 0.000 0.528 712 N N 1.015 119.719 118.700 0.007 0.000 2.280 712 N HA 0.310 5.090 4.740 0.067 0.000 0.192 712 N C -0.123 175.357 175.510 -0.050 0.000 1.109 712 N CA 0.014 53.050 53.050 -0.022 0.000 0.855 712 N CB -0.103 38.366 38.487 -0.031 0.000 0.974 712 N HN 0.443 nan 8.380 nan 0.000 0.482 713 L N 0.724 121.926 121.223 -0.035 0.000 2.453 713 L HA 0.040 4.421 4.340 0.067 0.000 0.272 713 L C 1.766 178.615 176.870 -0.035 0.000 1.182 713 L CA -0.362 54.446 54.840 -0.053 0.000 0.858 713 L CB 0.982 43.065 42.059 0.041 0.000 1.120 713 L HN -0.150 nan 8.230 nan 0.000 0.474 714 V N 1.372 121.246 119.914 -0.065 0.000 2.237 714 V HA -0.154 4.006 4.120 0.067 0.000 0.245 714 V C 1.072 177.108 176.094 -0.097 0.000 1.046 714 V CA 2.220 64.479 62.300 -0.069 0.000 1.007 714 V CB -0.527 31.259 31.823 -0.061 0.000 0.638 714 V HN 1.010 nan 8.190 nan 0.000 0.445 715 T N -1.676 112.824 114.554 -0.091 0.000 2.864 715 T HA 0.700 5.091 4.350 0.067 0.000 0.299 715 T C -1.073 173.586 174.700 -0.067 0.000 1.166 715 T CA -0.486 61.521 62.100 -0.156 0.000 1.007 715 T CB 2.600 71.409 68.868 -0.099 0.000 1.219 715 T HN 0.484 nan 8.240 nan 0.000 0.506 716 Y N -2.377 117.903 120.300 -0.033 0.000 2.741 716 Y HA 0.733 5.323 4.550 0.068 0.000 0.339 716 Y C -1.255 174.635 175.900 -0.015 0.000 1.226 716 Y CA -1.301 56.780 58.100 -0.032 0.000 1.072 716 Y CB 0.552 38.984 38.460 -0.047 0.000 1.331 716 Y HN 0.759 nan 8.280 nan 0.000 0.453 717 T N 2.211 116.966 114.554 0.335 0.000 2.855 717 T HA 0.462 4.853 4.350 0.067 0.000 0.281 717 T C -1.161 173.663 174.700 0.206 0.000 1.007 717 T CA -0.894 61.352 62.100 0.243 0.000 1.009 717 T CB 1.387 70.348 68.868 0.155 0.000 0.983 717 T HN 0.622 nan 8.240 nan 0.000 0.455 718 K N 2.741 123.236 120.400 0.158 0.000 2.244 718 K HA 0.633 4.993 4.320 0.067 0.000 0.260 718 K C -1.307 175.253 176.600 -0.068 0.000 0.951 718 K CA -0.690 55.584 56.287 -0.022 0.000 0.826 718 K CB 0.812 33.301 32.500 -0.019 0.000 1.108 718 K HN 0.427 nan 8.250 nan 0.000 0.433 719 I N 3.407 123.902 120.570 -0.126 0.000 2.509 719 I HA 0.250 4.461 4.170 0.067 0.000 0.293 719 I C -0.355 175.715 176.117 -0.077 0.000 1.020 719 I CA -0.641 60.643 61.300 -0.026 0.000 1.088 719 I CB 1.647 39.697 38.000 0.082 0.000 1.267 719 I HN 0.500 nan 8.210 nan 0.000 0.430 720 H N 6.127 125.290 119.070 0.156 0.000 2.459 720 H HA 0.621 5.218 4.556 0.067 0.000 0.332 720 H C -0.925 174.534 175.328 0.220 0.000 1.094 720 H CA -0.269 55.846 56.048 0.112 0.000 1.224 720 H CB 1.636 31.422 29.762 0.040 0.000 1.449 720 H HN 0.526 nan 8.280 nan 0.000 0.484 721 F N -0.347 119.690 119.950 0.144 0.000 2.715 721 F HA 0.531 5.098 4.527 0.066 0.000 0.318 721 F C -1.316 174.540 175.800 0.093 0.000 1.141 721 F CA -1.297 56.770 58.000 0.111 0.000 0.950 721 F CB 1.755 40.820 39.000 0.108 0.000 1.374 721 F HN 0.159 nan 8.300 nan 0.000 0.477 722 K N 2.730 123.266 120.400 0.225 0.000 2.413 722 K HA 0.546 4.906 4.320 0.067 0.000 0.257 722 K C -3.012 173.757 176.600 0.281 0.000 0.946 722 K CA -1.962 54.378 56.287 0.088 0.000 0.823 722 K CB 1.951 34.495 32.500 0.073 0.000 1.109 722 K HN 0.522 nan 8.250 nan 0.000 0.427 723 P HA 0.241 nan 4.420 nan 0.000 0.281 723 P C -0.619 176.782 177.300 0.168 0.000 1.281 723 P CA -0.416 62.867 63.100 0.305 0.000 0.811 723 P CB 1.523 33.400 31.700 0.295 0.000 1.154 724 T N -2.166 112.491 114.554 0.171 0.000 2.807 724 T HA 0.774 5.164 4.350 0.067 0.000 0.277 724 T C -0.315 174.459 174.700 0.123 0.000 1.006 724 T CA -0.140 62.031 62.100 0.117 0.000 1.006 724 T CB 0.827 69.756 68.868 0.101 0.000 1.274 724 T HN 0.773 nan 8.240 nan 0.000 0.569 725 G N 0.251 109.105 108.800 0.089 0.000 2.333 725 G HA2 0.338 4.338 3.960 0.067 0.000 0.288 725 G HA3 0.338 4.338 3.960 0.067 0.000 0.288 725 G C -1.097 173.841 174.900 0.063 0.000 1.286 725 G CA -0.452 44.701 45.100 0.089 0.000 0.865 725 G HN 0.783 nan 8.290 nan 0.000 0.506 726 S N 1.005 116.745 115.700 0.068 0.000 2.575 726 S HA 0.082 4.593 4.470 0.067 0.000 0.295 726 S C 1.502 176.125 174.600 0.038 0.000 1.267 726 S CA -0.114 58.117 58.200 0.052 0.000 1.074 726 S CB 1.429 64.668 63.200 0.065 0.000 0.829 726 S HN 0.550 nan 8.310 nan 0.000 0.497 727 Q N 2.503 122.319 119.800 0.026 0.000 2.197 727 Q HA -0.261 4.119 4.340 0.067 0.000 0.211 727 Q C 1.864 177.872 176.000 0.013 0.000 0.993 727 Q CA 1.903 57.716 55.803 0.018 0.000 0.883 727 Q CB -0.203 28.543 28.738 0.013 0.000 0.916 727 Q HN 0.733 nan 8.270 nan 0.000 0.418 728 Q N -0.046 119.763 119.800 0.016 0.000 2.181 728 Q HA -0.104 4.276 4.340 0.067 0.000 0.205 728 Q C 2.105 178.110 176.000 0.008 0.000 0.980 728 Q CA 1.024 56.834 55.803 0.012 0.000 0.862 728 Q CB -0.191 28.557 28.738 0.017 0.000 0.905 728 Q HN 0.367 nan 8.270 nan 0.000 0.429 729 L N -0.180 121.052 121.223 0.015 0.000 2.141 729 L HA -0.127 4.254 4.340 0.067 0.000 0.209 729 L C 0.369 177.220 176.870 -0.031 0.000 1.094 729 L CA 0.525 55.362 54.840 -0.005 0.000 0.763 729 L CB -0.235 41.821 42.059 -0.004 0.000 0.908 729 L HN 0.357 nan 8.230 nan 0.000 0.437 730 Q N 0.442 120.230 119.800 -0.019 0.000 2.460 730 Q HA -0.185 4.195 4.340 0.067 0.000 0.311 730 Q C -0.495 175.481 176.000 -0.039 0.000 1.396 730 Q CA 0.094 55.883 55.803 -0.023 0.000 0.838 730 Q CB -1.786 26.938 28.738 -0.022 0.000 1.140 730 Q HN 0.416 nan 8.270 nan 0.000 0.415 731 L N -0.405 120.794 121.223 -0.040 0.000 2.462 731 L HA 0.104 4.484 4.340 0.067 0.000 0.272 731 L C 1.282 178.124 176.870 -0.048 0.000 1.166 731 L CA 0.755 55.560 54.840 -0.060 0.000 0.880 731 L CB 0.544 42.573 42.059 -0.049 0.000 1.142 731 L HN 0.444 nan 8.230 nan 0.000 0.473 732 A N 2.429 125.208 122.820 -0.068 0.000 1.984 732 A HA 0.314 4.675 4.320 0.067 0.000 0.203 732 A C 0.744 178.279 177.584 -0.081 0.000 1.292 732 A CA 0.835 52.836 52.037 -0.060 0.000 0.782 732 A CB 0.285 19.250 19.000 -0.058 0.000 0.924 732 A HN 0.710 nan 8.150 nan 0.000 0.475 733 S N -3.018 112.603 115.700 -0.130 0.000 2.661 733 S HA 0.675 5.185 4.470 0.067 0.000 0.268 733 S C -0.435 173.948 174.600 -0.362 0.000 1.162 733 S CA -0.076 57.999 58.200 -0.207 0.000 0.817 733 S CB 0.873 63.985 63.200 -0.147 0.000 1.141 733 S HN 1.580 nan 8.310 nan 0.000 0.477 734 G N -0.426 107.990 108.800 -0.640 0.000 2.698 734 G HA2 0.621 4.621 3.960 0.067 0.000 0.293 734 G HA3 0.621 4.621 3.960 0.067 0.000 0.293 734 G C -2.188 172.209 174.900 -0.839 0.000 1.437 734 G CA -0.742 43.812 45.100 -0.910 0.000 0.852 734 G HN 0.734 nan 8.290 nan 0.000 0.499 735 E N -0.402 119.577 120.200 -0.369 0.000 2.238 735 E HA 0.536 4.926 4.350 0.067 0.000 0.267 735 E C -1.345 175.269 176.600 0.022 0.000 0.887 735 E CA -0.856 55.442 56.400 -0.169 0.000 0.769 735 E CB 3.108 32.679 29.700 -0.214 0.000 1.187 735 E HN 0.331 nan 8.360 nan 0.000 0.416 736 L N 2.989 124.212 121.223 -0.000 0.000 2.322 736 L HA 0.472 4.853 4.340 0.067 0.000 0.281 736 L C -1.089 175.572 176.870 -0.348 0.000 1.014 736 L CA -0.838 53.820 54.840 -0.303 0.000 0.815 736 L CB 1.720 43.554 42.059 -0.374 0.000 1.247 736 L HN 0.415 nan 8.230 nan 0.000 0.421 737 V N 3.195 122.847 119.914 -0.437 0.000 2.513 737 V HA 0.745 4.905 4.120 0.067 0.000 0.299 737 V C -0.665 175.252 176.094 -0.295 0.000 1.035 737 V CA -0.659 61.388 62.300 -0.422 0.000 0.889 737 V CB 1.555 32.935 31.823 -0.738 0.000 0.988 737 V HN 0.498 nan 8.190 nan 0.000 0.440 738 V N 4.441 124.251 119.914 -0.174 0.000 2.357 738 V HA 0.855 5.015 4.120 0.067 0.000 0.284 738 V C 0.485 176.573 176.094 -0.009 0.000 1.018 738 V CA 0.150 62.343 62.300 -0.179 0.000 0.841 738 V CB 1.089 32.775 31.823 -0.228 0.000 0.991 738 V HN 1.353 nan 8.190 nan 0.000 0.437 739 A N 4.124 126.955 122.820 0.018 0.000 2.371 739 A HA 0.921 5.282 4.320 0.067 0.000 0.311 739 A C 0.099 177.678 177.584 -0.007 0.000 1.068 739 A CA -0.389 51.675 52.037 0.046 0.000 0.744 739 A CB 1.486 20.518 19.000 0.054 0.000 1.239 739 A HN 1.238 nan 8.150 nan 0.000 0.435 740 A N 1.084 123.889 122.820 -0.025 0.000 2.477 740 A HA 0.662 5.022 4.320 0.067 0.000 0.246 740 A C 0.485 178.051 177.584 -0.029 0.000 1.078 740 A CA 0.602 52.616 52.037 -0.038 0.000 0.770 740 A CB 0.018 19.004 19.000 -0.023 0.000 1.011 740 A HN 2.439 nan 8.150 nan 0.000 0.494 741 A N 2.225 125.032 122.820 -0.021 0.000 2.594 741 A HA 0.842 5.203 4.320 0.067 0.000 0.291 741 A C -0.593 176.980 177.584 -0.018 0.000 1.105 741 A CA -0.453 51.570 52.037 -0.024 0.000 0.694 741 A CB 1.366 20.367 19.000 0.002 0.000 1.291 741 A HN 1.267 nan 8.150 nan 0.000 0.410 742 K N -0.334 120.052 120.400 -0.023 0.000 2.532 742 K HA 0.751 5.111 4.320 0.067 0.000 0.265 742 K C -1.115 175.473 176.600 -0.020 0.000 0.948 742 K CA -0.449 55.827 56.287 -0.019 0.000 0.842 742 K CB 1.964 34.455 32.500 -0.015 0.000 1.392 742 K HN 0.599 nan 8.250 nan 0.000 0.436 743 S N 1.130 116.818 115.700 -0.021 0.000 2.509 743 S HA 0.411 4.921 4.470 0.067 0.000 0.297 743 S C -1.944 172.655 174.600 -0.002 0.000 1.118 743 S CA -1.955 56.238 58.200 -0.012 0.000 1.074 743 S CB 1.160 64.341 63.200 -0.031 0.000 1.038 743 S HN 0.571 nan 8.310 nan 0.000 0.498 744 P HA -0.077 nan 4.420 nan 0.000 0.222 744 P C 1.407 178.712 177.300 0.009 0.000 1.147 744 P CA 0.802 63.908 63.100 0.009 0.000 0.790 744 P CB -0.228 31.482 31.700 0.016 0.000 0.780 745 V N -3.452 116.469 119.914 0.013 0.000 2.970 745 V HA -0.095 4.065 4.120 0.067 0.000 0.260 745 V C 0.983 177.080 176.094 0.005 0.000 1.100 745 V CA 0.697 63.004 62.300 0.011 0.000 1.122 745 V CB -1.487 30.346 31.823 0.017 0.000 0.721 745 V HN 0.087 nan 8.190 nan 0.000 0.483 746 Q N 1.361 121.161 119.800 0.001 0.000 2.395 746 Q HA 0.159 4.539 4.340 0.067 0.000 0.271 746 Q C 1.412 177.415 176.000 0.004 0.000 1.026 746 Q CA 0.863 56.668 55.803 0.004 0.000 0.900 746 Q CB 1.081 29.821 28.738 0.003 0.000 1.266 746 Q HN 0.724 nan 8.270 nan 0.000 0.430 747 T N -3.032 111.529 114.554 0.011 0.000 3.023 747 T HA 0.063 4.453 4.350 0.067 0.000 0.253 747 T C 0.680 175.384 174.700 0.006 0.000 1.038 747 T CA 0.253 62.357 62.100 0.007 0.000 0.962 747 T CB 0.233 69.107 68.868 0.011 0.000 1.018 747 T HN 0.648 nan 8.240 nan 0.000 0.521 748 T N -0.415 114.150 114.554 0.017 0.000 2.940 748 T HA 0.464 4.855 4.350 0.067 0.000 0.288 748 T C 0.964 175.629 174.700 -0.059 0.000 1.045 748 T CA -0.868 61.233 62.100 0.003 0.000 1.018 748 T CB 2.178 71.121 68.868 0.124 0.000 1.151 748 T HN 0.221 nan 8.240 nan 0.000 0.529 749 K N -0.576 119.706 120.400 -0.197 0.000 2.365 749 K HA 0.001 4.362 4.320 0.067 0.000 0.199 749 K C -0.357 176.117 176.600 -0.209 0.000 1.045 749 K CA 0.340 56.482 56.287 -0.242 0.000 0.962 749 K CB -0.568 31.718 32.500 -0.357 0.000 0.759 749 K HN 0.577 nan 8.250 nan 0.000 0.469 750 Y N 3.005 123.299 120.300 -0.009 0.000 2.526 750 Y HA 0.074 4.662 4.550 0.063 0.000 0.330 750 Y C 0.417 176.316 175.900 -0.001 0.000 1.156 750 Y CA -0.449 57.647 58.100 -0.008 0.000 1.419 750 Y CB 0.363 38.767 38.460 -0.093 0.000 1.250 750 Y HN 0.045 nan 8.280 nan 0.000 0.540 751 E N 2.583 122.901 120.200 0.197 0.000 2.371 751 E HA 0.454 4.844 4.350 0.067 0.000 0.257 751 E C -0.675 175.959 176.600 0.056 0.000 1.134 751 E CA -0.346 56.111 56.400 0.095 0.000 0.919 751 E CB 0.619 30.367 29.700 0.081 0.000 1.025 751 E HN 0.460 nan 8.360 nan 0.000 0.438 752 L N 0.999 122.226 121.223 0.007 0.000 2.298 752 L HA 0.581 4.961 4.340 0.067 0.000 0.268 752 L C -0.304 176.532 176.870 -0.057 0.000 1.010 752 L CA -1.072 53.752 54.840 -0.026 0.000 0.812 752 L CB 0.840 42.882 42.059 -0.030 0.000 1.331 752 L HN 0.353 nan 8.230 nan 0.000 0.450 753 I N 0.550 121.072 120.570 -0.081 0.000 2.382 753 I HA 0.242 4.452 4.170 0.067 0.000 0.286 753 I C -1.150 174.946 176.117 -0.035 0.000 1.002 753 I CA -0.466 60.759 61.300 -0.126 0.000 1.135 753 I CB 1.304 39.161 38.000 -0.238 0.000 1.288 753 I HN 0.369 nan 8.210 nan 0.000 0.448 754 Y N 7.630 127.850 120.300 -0.134 0.000 2.341 754 Y HA 0.605 5.194 4.550 0.065 0.000 0.340 754 Y C -1.044 174.778 175.900 -0.130 0.000 0.997 754 Y CA -0.630 57.424 58.100 -0.078 0.000 1.149 754 Y CB 0.840 39.270 38.460 -0.050 0.000 1.171 754 Y HN 0.404 nan 8.280 nan 0.000 0.494 755 L N 7.244 128.233 121.223 -0.390 0.000 2.295 755 L HA 0.564 4.945 4.340 0.067 0.000 0.281 755 L C 0.412 176.979 176.870 -0.504 0.000 1.018 755 L CA -0.778 53.808 54.840 -0.422 0.000 0.841 755 L CB 1.319 43.193 42.059 -0.307 0.000 1.218 755 L HN 0.880 nan 8.230 nan 0.000 0.424 756 G N 2.423 110.972 108.800 -0.419 0.000 2.343 756 G HA2 0.663 4.663 3.960 0.067 0.000 0.319 756 G HA3 0.663 4.663 3.960 0.067 0.000 0.319 756 G C -1.172 173.495 174.900 -0.389 0.000 1.126 756 G CA -0.227 44.733 45.100 -0.233 0.000 0.889 756 G HN 0.238 nan 8.290 nan 0.000 0.457 757 F N 0.427 120.140 119.950 -0.396 0.000 2.508 757 F HA 0.599 5.169 4.527 0.071 0.000 0.325 757 F C 0.520 176.119 175.800 -0.335 0.000 1.090 757 F CA -0.550 57.170 58.000 -0.466 0.000 0.945 757 F CB 3.051 41.401 39.000 -1.083 0.000 1.156 757 F HN 0.252 nan 8.300 nan 0.000 0.463 758 T N 4.540 119.081 114.554 -0.021 0.000 2.949 758 T HA 0.570 4.961 4.350 0.067 0.000 0.300 758 T C -0.726 173.924 174.700 -0.083 0.000 0.988 758 T CA -0.581 61.496 62.100 -0.037 0.000 0.993 758 T CB 0.767 69.612 68.868 -0.039 0.000 0.984 758 T HN 0.299 nan 8.240 nan 0.000 0.442 759 L N 2.971 124.128 121.223 -0.111 0.000 2.317 759 L HA 0.655 5.035 4.340 0.067 0.000 0.281 759 L C 0.106 176.874 176.870 -0.170 0.000 1.024 759 L CA -0.987 53.741 54.840 -0.186 0.000 0.810 759 L CB 1.563 43.460 42.059 -0.270 0.000 1.240 759 L HN 0.341 nan 8.230 nan 0.000 0.427 760 K N 1.973 122.274 120.400 -0.165 0.000 2.259 760 K HA 0.547 4.907 4.320 0.067 0.000 0.249 760 K C -1.070 175.456 176.600 -0.123 0.000 0.942 760 K CA -0.671 55.541 56.287 -0.125 0.000 0.816 760 K CB 2.366 34.809 32.500 -0.096 0.000 1.155 760 K HN 0.496 nan 8.250 nan 0.000 0.428 761 Q N 0.977 120.714 119.800 -0.106 0.000 2.297 761 Q HA 0.344 4.725 4.340 0.067 0.000 0.268 761 Q C -0.624 175.337 176.000 -0.064 0.000 1.045 761 Q CA -1.218 54.530 55.803 -0.092 0.000 0.861 761 Q CB 1.385 30.061 28.738 -0.105 0.000 1.344 761 Q HN 0.438 nan 8.270 nan 0.000 0.452 762 N N 0.391 119.061 118.700 -0.050 0.000 2.453 762 N HA -0.039 4.741 4.740 0.067 0.000 0.253 762 N C 0.791 176.280 175.510 -0.034 0.000 1.252 762 N CA 0.299 53.328 53.050 -0.036 0.000 0.917 762 N CB 0.883 39.353 38.487 -0.028 0.000 1.117 762 N HN 0.688 nan 8.380 nan 0.000 0.442 763 S N -0.747 114.938 115.700 -0.025 0.000 2.474 763 S HA -0.133 4.377 4.470 0.067 0.000 0.235 763 S C 1.445 176.034 174.600 -0.019 0.000 0.997 763 S CA 0.950 59.137 58.200 -0.021 0.000 0.949 763 S CB -0.281 62.910 63.200 -0.015 0.000 0.766 763 S HN 0.603 nan 8.310 nan 0.000 0.517 764 S N 0.658 116.347 115.700 -0.018 0.000 2.605 764 S HA 0.400 4.911 4.470 0.067 0.000 0.217 764 S C 0.990 175.580 174.600 -0.018 0.000 0.958 764 S CA -0.220 57.971 58.200 -0.015 0.000 0.919 764 S CB -0.495 62.699 63.200 -0.011 0.000 0.780 764 S HN 0.614 nan 8.310 nan 0.000 0.507 765 G N 1.439 110.224 108.800 -0.026 0.000 2.606 765 G HA2 0.401 4.402 3.960 0.067 0.000 0.252 765 G HA3 0.401 4.402 3.960 0.067 0.000 0.252 765 G C -0.167 174.716 174.900 -0.028 0.000 1.206 765 G CA -0.100 44.982 45.100 -0.029 0.000 0.861 765 G HN 0.356 nan 8.290 nan 0.000 0.561 766 T N -0.625 113.917 114.554 -0.019 0.000 2.889 766 T HA 0.187 4.577 4.350 0.067 0.000 0.291 766 T C 0.538 175.222 174.700 -0.028 0.000 0.995 766 T CA -0.792 61.300 62.100 -0.014 0.000 1.092 766 T CB 0.787 69.654 68.868 -0.001 0.000 0.954 766 T HN 0.475 nan 8.240 nan 0.000 0.506 767 N N 3.875 122.554 118.700 -0.035 0.000 2.429 767 N HA -0.004 4.776 4.740 0.067 0.000 0.271 767 N C 0.464 175.938 175.510 -0.059 0.000 1.272 767 N CA -0.430 52.579 53.050 -0.068 0.000 0.921 767 N CB -0.428 38.045 38.487 -0.023 0.000 1.128 767 N HN 0.718 nan 8.380 nan 0.000 0.481 768 F N 3.931 123.662 119.950 -0.365 0.000 2.269 768 F HA -0.051 4.517 4.527 0.068 0.000 0.301 768 F C 0.849 176.573 175.800 -0.127 0.000 1.082 768 F CA 1.130 58.929 58.000 -0.335 0.000 1.360 768 F CB 0.040 38.695 39.000 -0.575 0.000 1.041 768 F HN 0.475 nan 8.300 nan 0.000 0.512 769 F N -0.469 119.531 119.950 0.082 0.000 2.727 769 F HA 0.143 4.710 4.527 0.067 0.000 0.302 769 F C 0.947 176.751 175.800 0.007 0.000 1.097 769 F CA -0.835 57.194 58.000 0.049 0.000 1.330 769 F CB -1.266 37.806 39.000 0.120 0.000 1.084 769 F HN -0.208 nan 8.300 nan 0.000 0.578 770 D N 2.722 123.192 120.400 0.115 0.000 2.458 770 D HA -0.005 4.675 4.640 0.067 0.000 0.243 770 D C -1.654 174.667 176.300 0.035 0.000 1.146 770 D CA -1.185 52.853 54.000 0.064 0.000 0.877 770 D CB 1.783 42.598 40.800 0.024 0.000 1.176 770 D HN 0.008 nan 8.370 nan 0.000 0.461 771 P HA -0.068 nan 4.420 nan 0.000 0.220 771 P C 0.569 177.868 177.300 -0.003 0.000 1.148 771 P CA 0.813 63.921 63.100 0.013 0.000 0.803 771 P CB 0.319 32.026 31.700 0.013 0.000 0.782 772 N N -0.753 117.946 118.700 -0.002 0.000 2.336 772 N HA 0.104 4.884 4.740 0.067 0.000 0.189 772 N C 0.659 176.158 175.510 -0.019 0.000 1.113 772 N CA 0.048 53.093 53.050 -0.010 0.000 0.858 772 N CB -0.187 38.296 38.487 -0.005 0.000 0.970 772 N HN 0.053 nan 8.380 nan 0.000 0.471 773 A N 1.047 123.851 122.820 -0.026 0.000 2.531 773 A HA 0.075 4.435 4.320 0.067 0.000 0.236 773 A C 0.817 178.371 177.584 -0.051 0.000 1.062 773 A CA -0.030 51.981 52.037 -0.042 0.000 0.760 773 A CB 0.099 19.057 19.000 -0.070 0.000 0.995 773 A HN 0.188 nan 8.150 nan 0.000 0.501 774 S N 2.175 117.849 115.700 -0.042 0.000 2.575 774 S HA 0.035 4.545 4.470 0.067 0.000 0.295 774 S C 1.451 176.018 174.600 -0.054 0.000 1.267 774 S CA 0.186 58.361 58.200 -0.041 0.000 1.074 774 S CB 0.042 63.223 63.200 -0.030 0.000 0.829 774 S HN 0.780 nan 8.310 nan 0.000 0.497 775 S N 3.658 119.334 115.700 -0.041 0.000 2.441 775 S HA -0.119 4.392 4.470 0.067 0.000 0.242 775 S C 1.041 175.650 174.600 0.015 0.000 1.018 775 S CA 1.437 59.630 58.200 -0.012 0.000 0.988 775 S CB -0.250 62.951 63.200 0.000 0.000 0.778 775 S HN 0.796 nan 8.310 nan 0.000 0.498 776 D N 0.555 120.931 120.400 -0.040 0.000 2.350 776 D HA 0.169 4.849 4.640 0.067 0.000 0.213 776 D C 0.302 176.600 176.300 -0.003 0.000 1.031 776 D CA 0.003 53.957 54.000 -0.077 0.000 0.861 776 D CB -0.075 40.665 40.800 -0.100 0.000 0.926 776 D HN 0.343 nan 8.370 nan 0.000 0.520 777 L N 1.702 122.942 121.223 0.027 0.000 2.578 777 L HA -0.017 4.363 4.340 0.067 0.000 0.279 777 L C 0.756 177.778 176.870 0.253 0.000 1.227 777 L CA 0.403 55.312 54.840 0.114 0.000 0.900 777 L CB 0.075 42.196 42.059 0.103 0.000 1.144 777 L HN -0.028 nan 8.230 nan 0.000 0.496 778 S N 2.533 118.377 115.700 0.240 0.000 2.588 778 S HA 0.804 5.314 4.470 0.067 0.000 0.275 778 S C -0.787 173.878 174.600 0.108 0.000 1.130 778 S CA -0.963 57.346 58.200 0.181 0.000 0.855 778 S CB 2.086 65.339 63.200 0.089 0.000 1.116 778 S HN 0.403 nan 8.310 nan 0.000 0.472 779 F N 0.256 120.200 119.950 -0.011 0.000 2.556 779 F HA 0.947 5.514 4.527 0.067 0.000 0.327 779 F C -1.197 174.611 175.800 0.014 0.000 1.059 779 F CA -1.540 56.413 58.000 -0.078 0.000 0.953 779 F CB 1.292 40.139 39.000 -0.256 0.000 1.227 779 F HN 0.668 nan 8.300 nan 0.000 0.478 780 L N 2.410 123.823 121.223 0.316 0.000 2.562 780 L HA 0.560 4.940 4.340 0.067 0.000 0.266 780 L C -0.495 176.547 176.870 0.287 0.000 0.949 780 L CA -0.141 54.841 54.840 0.236 0.000 0.879 780 L CB 1.718 43.854 42.059 0.129 0.000 1.278 780 L HN 1.076 nan 8.230 nan 0.000 0.404 781 T N 2.834 117.567 114.554 0.298 0.000 2.902 781 T HA 0.742 5.132 4.350 0.067 0.000 0.280 781 T C -2.461 172.337 174.700 0.163 0.000 0.992 781 T CA -1.565 60.690 62.100 0.259 0.000 1.015 781 T CB 1.256 70.231 68.868 0.179 0.000 1.044 781 T HN 0.578 nan 8.240 nan 0.000 0.520 782 P HA 0.345 nan 4.420 nan 0.000 0.279 782 P C -2.847 174.495 177.300 0.070 0.000 1.282 782 P CA -1.952 61.208 63.100 0.100 0.000 0.788 782 P CB -0.973 30.794 31.700 0.111 0.000 1.139 783 P HA 0.236 nan 4.420 nan 0.000 0.269 783 P C -0.363 176.977 177.300 0.067 0.000 1.252 783 P CA 0.466 63.628 63.100 0.103 0.000 0.780 783 P CB -0.362 31.404 31.700 0.109 0.000 0.829 784 I N 6.984 127.580 120.570 0.043 0.000 2.352 784 I HA 0.247 4.458 4.170 0.067 0.000 0.290 784 I C -1.774 174.432 176.117 0.147 0.000 1.036 784 I CA -2.286 59.015 61.300 0.002 0.000 1.336 784 I CB 0.946 38.817 38.000 -0.215 0.000 1.407 784 I HN 0.170 nan 8.210 nan 0.000 0.497 785 P HA 0.333 nan 4.420 nan 0.000 0.284 785 P C -1.172 176.262 177.300 0.223 0.000 1.253 785 P CA -0.171 62.985 63.100 0.094 0.000 0.800 785 P CB 0.923 32.657 31.700 0.056 0.000 0.961 786 F N -1.518 118.475 119.950 0.071 0.000 2.645 786 F HA 0.771 5.334 4.527 0.060 0.000 0.310 786 F C -1.149 174.729 175.800 0.131 0.000 1.102 786 F CA -0.914 57.144 58.000 0.096 0.000 0.952 786 F CB 1.153 40.209 39.000 0.094 0.000 1.326 786 F HN 0.083 nan 8.300 nan 0.000 0.456 787 T N 1.748 116.487 114.554 0.309 0.000 2.893 787 T HA 0.665 5.056 4.350 0.067 0.000 0.293 787 T C -1.672 173.235 174.700 0.345 0.000 1.027 787 T CA -0.674 61.526 62.100 0.167 0.000 0.988 787 T CB 1.648 70.561 68.868 0.074 0.000 1.043 787 T HN 0.816 nan 8.240 nan 0.000 0.461 788 Y N 0.475 120.869 120.300 0.157 0.000 2.670 788 Y HA 0.815 5.399 4.550 0.056 0.000 0.334 788 Y C -1.720 174.248 175.900 0.113 0.000 1.185 788 Y CA -1.858 56.331 58.100 0.148 0.000 1.053 788 Y CB 0.606 39.178 38.460 0.185 0.000 1.298 788 Y HN 0.495 nan 8.280 nan 0.000 0.459 789 L N 2.497 123.858 121.223 0.229 0.000 2.290 789 L HA 0.769 5.150 4.340 0.067 0.000 0.284 789 L C 0.363 177.364 176.870 0.219 0.000 1.078 789 L CA 0.539 55.469 54.840 0.150 0.000 0.815 789 L CB 0.641 42.808 42.059 0.179 0.000 1.162 789 L HN 1.004 nan 8.230 nan 0.000 0.435 790 G N 2.798 111.658 108.800 0.099 0.000 2.828 790 G HA2 0.235 4.236 3.960 0.067 0.000 0.244 790 G HA3 0.235 4.236 3.960 0.067 0.000 0.244 790 G C -1.193 173.762 174.900 0.093 0.000 1.365 790 G CA -0.499 44.698 45.100 0.162 0.000 1.041 790 G HN 0.409 nan 8.290 nan 0.000 0.560 791 Y N 0.304 120.548 120.300 -0.093 0.000 2.411 791 Y HA 0.424 5.027 4.550 0.089 0.000 0.333 791 Y C 0.234 176.071 175.900 -0.106 0.000 1.186 791 Y CA 0.110 58.103 58.100 -0.178 0.000 1.381 791 Y CB 0.595 38.986 38.460 -0.114 0.000 1.273 791 Y HN 0.510 nan 8.280 nan 0.000 0.546 792 Y N -0.960 119.396 120.300 0.094 0.000 2.669 792 Y HA 0.726 5.279 4.550 0.004 0.000 0.335 792 Y C -0.748 175.197 175.900 0.075 0.000 1.116 792 Y CA -1.867 56.268 58.100 0.058 0.000 1.081 792 Y CB 0.561 39.034 38.460 0.022 0.000 1.297 792 Y HN 0.352 nan 8.280 nan 0.000 0.484 793 Q N 0.000 120.013 119.800 0.355 0.000 2.315 793 Q HA 0.000 4.380 4.340 0.067 0.000 0.214 793 Q CA 0.000 55.960 55.803 0.262 0.000 1.022 793 Q CB 0.000 28.819 28.738 0.134 0.000 1.108 793 Q HN 0.000 nan 8.270 nan 0.000 0.481