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 2wl1_1_A DATA FIRST_RESID 586 DATA SEQUENCE NVPELIGAQA HAVNVILDAE TAYPNLIFSD DLKSVRLGNK WERLPDGPQR DATA SEQUENCE FDSCIIVLGS PSFLSGRRYW EVEVGDKTAW ILGACKTSIS RKGNMTLSPE DATA SEQUENCE NGYWVVIMMK ENEYQASSVP PTRLLIKEPP KRVGIFVDYR VGSISFYNVT DATA SEQUENCE ARSHIYTFAS CSFSGPLQPI FSPGTRDGGK NTAPLTICPV G 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 586 N HA 0.000 nan 4.740 nan 0.000 0.220 586 N C 0.000 175.507 175.510 -0.005 0.000 1.280 586 N CA 0.000 53.033 53.050 -0.029 0.000 0.885 586 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 587 V N 2.834 122.737 119.914 -0.018 0.000 3.000 587 V HA 0.502 4.623 4.120 0.002 0.000 0.300 587 V C -2.227 173.875 176.094 0.014 0.000 1.251 587 V CA -0.913 61.407 62.300 0.032 0.000 0.972 587 V CB 2.160 33.972 31.823 -0.018 0.000 1.065 587 V HN 0.610 nan 8.190 nan 0.000 0.431 588 P HA 0.416 nan 4.420 nan 0.000 0.274 588 P C -0.470 176.823 177.300 -0.012 0.000 1.246 588 P CA -0.477 62.578 63.100 -0.075 0.000 0.795 588 P CB 0.619 32.150 31.700 -0.281 0.000 1.006 589 E N -0.175 119.988 120.200 -0.062 0.000 2.392 589 E HA 0.021 4.371 4.350 0.002 0.000 0.256 589 E C 1.016 177.471 176.600 -0.242 0.000 1.145 589 E CA -0.545 55.827 56.400 -0.046 0.000 0.929 589 E CB 0.265 29.930 29.700 -0.057 0.000 0.998 589 E HN 0.300 nan 8.360 nan 0.000 0.442 590 L N 2.218 123.268 121.223 -0.289 0.000 2.043 590 L HA -0.210 4.131 4.340 0.002 0.000 0.212 590 L C 1.823 178.377 176.870 -0.527 0.000 1.075 590 L CA 1.734 56.204 54.840 -0.617 0.000 0.752 590 L CB -0.289 41.547 42.059 -0.370 0.000 0.891 590 L HN 0.709 nan 8.230 nan 0.000 0.432 591 I N -0.546 119.830 120.570 -0.323 0.000 2.264 591 I HA -0.253 3.918 4.170 0.002 0.000 0.248 591 I C 2.356 178.283 176.117 -0.316 0.000 1.111 591 I CA 1.350 62.481 61.300 -0.282 0.000 1.382 591 I CB -0.809 37.085 38.000 -0.177 0.000 1.060 591 I HN 0.479 nan 8.210 nan 0.000 0.418 592 G N 0.045 108.661 108.800 -0.307 0.000 2.402 592 G HA2 -0.208 3.753 3.960 0.002 0.000 0.216 592 G HA3 -0.208 3.753 3.960 0.002 0.000 0.216 592 G C 1.840 176.509 174.900 -0.385 0.000 1.162 592 G CA 0.699 45.633 45.100 -0.276 0.000 0.777 592 G HN 0.486 nan 8.290 nan 0.000 0.539 593 A N 0.582 123.004 122.820 -0.664 0.000 1.908 593 A HA -0.111 4.210 4.320 0.002 0.000 0.218 593 A C 2.291 179.419 177.584 -0.760 0.000 1.181 593 A CA 1.889 53.352 52.037 -0.957 0.000 0.627 593 A CB -0.473 17.819 19.000 -1.179 0.000 0.818 593 A HN 0.448 nan 8.150 nan 0.000 0.445 594 Q N -0.749 118.491 119.800 -0.933 0.000 2.364 594 Q HA -0.043 4.298 4.340 0.002 0.000 0.209 594 Q C 2.115 177.893 176.000 -0.371 0.000 0.977 594 Q CA 0.844 56.138 55.803 -0.848 0.000 0.885 594 Q CB -0.360 28.019 28.738 -0.598 0.000 0.941 594 Q HN 0.709 nan 8.270 nan 0.000 0.464 595 A N 0.147 122.760 122.820 -0.345 0.000 2.172 595 A HA -0.144 4.177 4.320 0.002 0.000 0.216 595 A C 0.677 178.018 177.584 -0.406 0.000 1.154 595 A CA 1.010 52.833 52.037 -0.358 0.000 0.701 595 A CB -0.327 18.409 19.000 -0.441 0.000 0.789 595 A HN 0.382 nan 8.150 nan 0.000 0.465 596 H N -0.713 118.365 119.070 0.013 0.000 2.487 596 H HA 0.539 5.093 4.556 -0.004 0.000 0.290 596 H C 0.793 176.242 175.328 0.202 0.000 1.081 596 H CA 0.018 56.148 56.048 0.136 0.000 1.116 596 H CB 0.124 30.056 29.762 0.283 0.000 1.560 596 H HN 0.464 nan 8.280 nan 0.000 0.548 597 A N 1.447 124.413 122.820 0.243 0.000 2.540 597 A HA 0.333 4.654 4.320 0.002 0.000 0.239 597 A C 0.607 178.321 177.584 0.217 0.000 1.061 597 A CA 0.129 52.362 52.037 0.325 0.000 0.758 597 A CB -0.190 18.958 19.000 0.247 0.000 0.991 597 A HN 0.302 nan 8.150 nan 0.000 0.502 598 V N 0.233 120.285 119.914 0.229 0.000 3.155 598 V HA 0.649 4.770 4.120 0.002 0.000 0.313 598 V C -0.400 175.758 176.094 0.107 0.000 1.162 598 V CA -1.426 60.949 62.300 0.125 0.000 1.048 598 V CB 2.128 33.989 31.823 0.063 0.000 1.092 598 V HN 0.703 nan 8.190 nan 0.000 0.447 599 N N 1.147 119.874 118.700 0.045 0.000 2.609 599 N HA 0.512 5.253 4.740 0.002 0.000 0.234 599 N C -0.730 174.770 175.510 -0.017 0.000 1.001 599 N CA -0.068 52.998 53.050 0.026 0.000 0.926 599 N CB 1.293 39.789 38.487 0.015 0.000 1.130 599 N HN 0.610 nan 8.380 nan 0.000 0.510 600 V N 3.414 123.308 119.914 -0.032 0.000 2.539 600 V HA 0.543 4.663 4.120 0.002 0.000 0.292 600 V C 0.661 176.717 176.094 -0.063 0.000 1.045 600 V CA -0.722 61.515 62.300 -0.105 0.000 0.945 600 V CB 1.143 32.813 31.823 -0.255 0.000 0.993 600 V HN 0.456 nan 8.190 nan 0.000 0.464 601 I N 1.983 122.513 120.570 -0.066 0.000 2.934 601 I HA 0.658 4.829 4.170 0.002 0.000 0.306 601 I C -0.895 175.179 176.117 -0.071 0.000 1.110 601 I CA -1.121 60.139 61.300 -0.067 0.000 1.019 601 I CB 2.075 40.045 38.000 -0.051 0.000 1.227 601 I HN 0.321 nan 8.210 nan 0.000 0.434 602 L N 2.140 123.307 121.223 -0.093 0.000 2.350 602 L HA 0.341 4.682 4.340 0.002 0.000 0.275 602 L C -0.301 176.498 176.870 -0.119 0.000 1.099 602 L CA -0.158 54.636 54.840 -0.077 0.000 0.808 602 L CB 0.572 42.634 42.059 0.005 0.000 1.149 602 L HN 0.598 nan 8.230 nan 0.000 0.442 603 D N 1.820 122.171 120.400 -0.083 0.000 2.479 603 D HA 0.281 4.922 4.640 0.002 0.000 0.218 603 D C 0.700 176.843 176.300 -0.261 0.000 1.131 603 D CA -0.256 53.670 54.000 -0.124 0.000 0.916 603 D CB 1.701 42.491 40.800 -0.017 0.000 1.022 603 D HN 0.577 nan 8.370 nan 0.000 0.515 604 A N 3.991 126.501 122.820 -0.518 0.000 2.121 604 A HA -0.121 4.200 4.320 0.002 0.000 0.218 604 A C 1.799 179.183 177.584 -0.333 0.000 1.154 604 A CA 0.876 52.390 52.037 -0.871 0.000 0.679 604 A CB -0.069 18.374 19.000 -0.928 0.000 0.795 604 A HN 0.452 nan 8.150 nan 0.000 0.458 605 E N -0.236 119.859 120.200 -0.175 0.000 2.208 605 E HA -0.110 4.241 4.350 0.002 0.000 0.193 605 E C 2.202 178.802 176.600 -0.000 0.000 0.988 605 E CA 1.626 57.984 56.400 -0.070 0.000 0.828 605 E CB -0.822 28.843 29.700 -0.060 0.000 0.763 605 E HN 0.812 nan 8.360 nan 0.000 0.478 606 T N -1.230 113.349 114.554 0.042 0.000 3.055 606 T HA 0.197 4.548 4.350 0.002 0.000 0.265 606 T C 1.039 175.935 174.700 0.328 0.000 1.111 606 T CA 0.452 62.644 62.100 0.153 0.000 1.118 606 T CB -0.047 68.966 68.868 0.242 0.000 0.909 606 T HN 0.077 nan 8.240 nan 0.000 0.501 607 A N 1.036 124.027 122.820 0.284 0.000 2.462 607 A HA 0.408 4.729 4.320 0.002 0.000 0.243 607 A C -0.079 177.749 177.584 0.408 0.000 1.076 607 A CA -0.703 51.594 52.037 0.434 0.000 0.773 607 A CB -0.534 18.823 19.000 0.595 0.000 1.010 607 A HN 0.602 nan 8.150 nan 0.000 0.493 608 Y N 4.568 125.054 120.300 0.310 0.000 2.944 608 Y HA 0.024 4.575 4.550 0.002 0.000 0.340 608 Y C -1.132 174.863 175.900 0.159 0.000 1.275 608 Y CA -0.369 57.858 58.100 0.212 0.000 1.590 608 Y CB 0.732 39.272 38.460 0.133 0.000 1.218 608 Y HN 0.582 nan 8.280 nan 0.000 0.576 609 P HA -0.119 nan 4.420 nan 0.000 0.230 609 P C -0.200 176.981 177.300 -0.198 0.000 1.158 609 P CA 1.503 64.483 63.100 -0.201 0.000 0.769 609 P CB 0.155 31.725 31.700 -0.216 0.000 0.807 610 N N -0.867 117.643 118.700 -0.317 0.000 2.336 610 N HA 0.116 4.857 4.740 0.002 0.000 0.189 610 N C 0.391 175.883 175.510 -0.030 0.000 1.113 610 N CA -0.288 52.683 53.050 -0.132 0.000 0.858 610 N CB -0.072 38.368 38.487 -0.079 0.000 0.970 610 N HN 0.146 nan 8.380 nan 0.000 0.471 611 L N 1.236 122.473 121.223 0.023 0.000 2.395 611 L HA 0.377 4.718 4.340 0.002 0.000 0.269 611 L C -0.136 176.629 176.870 -0.175 0.000 1.133 611 L CA -0.167 54.614 54.840 -0.098 0.000 0.812 611 L CB 1.083 43.074 42.059 -0.112 0.000 1.125 611 L HN -0.026 nan 8.230 nan 0.000 0.452 612 I N 1.645 122.000 120.570 -0.358 0.000 2.465 612 I HA 0.371 4.542 4.170 0.002 0.000 0.291 612 I C -0.966 174.875 176.117 -0.460 0.000 1.014 612 I CA -0.295 60.864 61.300 -0.234 0.000 1.093 612 I CB 1.845 39.767 38.000 -0.131 0.000 1.267 612 I HN 0.282 nan 8.210 nan 0.000 0.431 613 F N 3.163 123.103 119.950 -0.017 0.000 2.508 613 F HA 0.414 4.941 4.527 0.001 0.000 0.325 613 F C 0.765 176.549 175.800 -0.026 0.000 1.090 613 F CA -0.665 57.319 58.000 -0.027 0.000 0.945 613 F CB 1.980 40.964 39.000 -0.026 0.000 1.156 613 F HN 0.416 nan 8.300 nan 0.000 0.463 614 S N 0.459 116.236 115.700 0.129 0.000 2.589 614 S HA 0.070 4.540 4.470 0.002 0.000 0.265 614 S C 0.645 175.293 174.600 0.081 0.000 1.342 614 S CA -0.645 57.599 58.200 0.073 0.000 1.005 614 S CB 0.786 64.006 63.200 0.033 0.000 0.909 614 S HN 0.621 nan 8.310 nan 0.000 0.555 615 D N 1.168 121.596 120.400 0.046 0.000 2.178 615 D HA -0.097 4.544 4.640 0.002 0.000 0.201 615 D C 1.324 177.636 176.300 0.019 0.000 0.980 615 D CA 1.585 55.604 54.000 0.031 0.000 0.842 615 D CB -0.428 40.384 40.800 0.020 0.000 0.948 615 D HN 0.875 nan 8.370 nan 0.000 0.472 616 D N 0.153 120.564 120.400 0.018 0.000 2.349 616 D HA -0.088 4.553 4.640 0.002 0.000 0.224 616 D C 1.158 177.460 176.300 0.003 0.000 1.029 616 D CA -0.045 53.959 54.000 0.007 0.000 0.879 616 D CB -0.446 40.357 40.800 0.005 0.000 0.906 616 D HN 0.186 nan 8.370 nan 0.000 0.528 617 L N -1.225 120.010 121.223 0.021 0.000 4.040 617 L HA -0.244 4.097 4.340 0.002 0.000 0.410 617 L C 0.956 177.823 176.870 -0.004 0.000 1.187 617 L CA 0.452 55.304 54.840 0.021 0.000 0.956 617 L CB -1.023 41.014 42.059 -0.037 0.000 2.022 617 L HN 0.129 nan 8.230 nan 0.000 0.897 618 K N -1.095 119.301 120.400 -0.007 0.000 2.354 618 K HA 0.306 4.627 4.320 0.002 0.000 0.194 618 K C 0.645 177.204 176.600 -0.067 0.000 1.045 618 K CA 0.331 56.591 56.287 -0.044 0.000 1.026 618 K CB 0.957 33.444 32.500 -0.021 0.000 0.866 618 K HN 0.252 nan 8.250 nan 0.000 0.530 619 S N 0.352 116.034 115.700 -0.031 0.000 2.542 619 S HA 0.495 4.966 4.470 0.002 0.000 0.293 619 S C -1.208 173.333 174.600 -0.097 0.000 1.089 619 S CA -0.741 57.419 58.200 -0.067 0.000 0.961 619 S CB 2.855 66.026 63.200 -0.047 0.000 1.062 619 S HN -0.041 nan 8.310 nan 0.000 0.483 620 V N 3.660 123.459 119.914 -0.192 0.000 2.808 620 V HA 0.819 4.940 4.120 0.002 0.000 0.308 620 V C -1.347 174.589 176.094 -0.264 0.000 1.099 620 V CA -0.704 61.362 62.300 -0.390 0.000 0.920 620 V CB 1.802 33.342 31.823 -0.470 0.000 1.014 620 V HN 1.024 nan 8.190 nan 0.000 0.425 621 R N 4.612 124.935 120.500 -0.294 0.000 2.836 621 R HA 0.722 5.063 4.340 0.002 0.000 0.269 621 R C -1.898 174.299 176.300 -0.172 0.000 1.010 621 R CA -0.973 55.024 56.100 -0.171 0.000 0.930 621 R CB 1.913 32.142 30.300 -0.118 0.000 1.218 621 R HN 0.590 nan 8.270 nan 0.000 0.473 622 L N 1.823 122.984 121.223 -0.103 0.000 2.260 622 L HA 0.484 4.825 4.340 0.002 0.000 0.289 622 L C 0.122 176.929 176.870 -0.106 0.000 1.057 622 L CA 0.340 55.133 54.840 -0.079 0.000 0.811 622 L CB 1.126 43.160 42.059 -0.042 0.000 1.184 622 L HN 0.872 nan 8.230 nan 0.000 0.429 623 G N 3.838 112.559 108.800 -0.131 0.000 2.563 623 G HA2 0.181 4.142 3.960 0.002 0.000 0.283 623 G HA3 0.181 4.142 3.960 0.002 0.000 0.283 623 G C -0.208 174.516 174.900 -0.295 0.000 1.309 623 G CA -0.753 44.230 45.100 -0.194 0.000 1.022 623 G HN 0.758 nan 8.290 nan 0.000 0.501 624 N N -1.165 117.226 118.700 -0.515 0.000 2.371 624 N HA 0.139 4.880 4.740 0.002 0.000 0.243 624 N C 1.077 176.078 175.510 -0.848 0.000 1.287 624 N CA -0.315 52.187 53.050 -0.913 0.000 0.911 624 N CB 0.794 38.204 38.487 -1.796 0.000 1.142 624 N HN 0.338 nan 8.380 nan 0.000 0.451 625 K N 0.040 120.015 120.400 -0.708 0.000 2.442 625 K HA -0.126 4.195 4.320 0.002 0.000 0.198 625 K C 0.774 177.347 176.600 -0.046 0.000 1.044 625 K CA 0.995 57.157 56.287 -0.209 0.000 0.948 625 K CB -0.074 32.447 32.500 0.036 0.000 0.762 625 K HN 0.648 nan 8.250 nan 0.000 0.472 626 W N 0.712 122.016 121.300 0.007 0.000 3.211 626 W HA 0.217 4.879 4.660 0.002 0.000 0.292 626 W C -0.599 175.919 176.519 -0.001 0.000 1.268 626 W CA -0.620 56.726 57.345 0.002 0.000 1.702 626 W CB -0.174 29.288 29.460 0.004 0.000 1.092 626 W HN -0.213 nan 8.180 nan 0.000 0.643 627 E N 2.502 122.604 120.200 -0.163 0.000 2.089 627 E HA 0.408 4.759 4.350 0.002 0.000 0.284 627 E C -0.245 176.317 176.600 -0.063 0.000 1.023 627 E CA -0.392 55.961 56.400 -0.079 0.000 0.819 627 E CB 0.772 30.381 29.700 -0.151 0.000 1.076 627 E HN 0.112 nan 8.360 nan 0.000 0.396 628 R N 2.587 123.080 120.500 -0.013 0.000 2.750 628 R HA 0.488 4.829 4.340 0.002 0.000 0.281 628 R C -0.312 175.990 176.300 0.002 0.000 0.972 628 R CA -0.850 55.235 56.100 -0.026 0.000 0.912 628 R CB 1.742 32.027 30.300 -0.025 0.000 1.187 628 R HN 0.329 nan 8.270 nan 0.000 0.464 629 L N 2.011 123.237 121.223 0.006 0.000 2.439 629 L HA 0.386 4.726 4.340 0.002 0.000 0.259 629 L C -1.884 174.994 176.870 0.013 0.000 1.129 629 L CA -2.210 52.650 54.840 0.032 0.000 0.803 629 L CB 0.525 42.626 42.059 0.070 0.000 1.161 629 L HN 0.254 nan 8.230 nan 0.000 0.462 630 P HA 0.004 nan 4.420 nan 0.000 0.254 630 P C -1.035 176.265 177.300 -0.001 0.000 1.186 630 P CA 0.043 63.145 63.100 0.004 0.000 0.868 630 P CB -0.063 31.638 31.700 0.001 0.000 0.856 631 D N 1.849 122.247 120.400 -0.004 0.000 2.443 631 D HA 0.364 5.005 4.640 0.002 0.000 0.234 631 D C 1.006 177.301 176.300 -0.008 0.000 1.172 631 D CA 1.340 55.335 54.000 -0.008 0.000 0.878 631 D CB 0.358 41.153 40.800 -0.009 0.000 1.204 631 D HN 0.422 nan 8.370 nan 0.000 0.453 632 G N 0.436 109.230 108.800 -0.009 0.000 2.579 632 G HA2 0.392 4.353 3.960 0.002 0.000 0.292 632 G HA3 0.392 4.353 3.960 0.002 0.000 0.292 632 G C -2.560 172.330 174.900 -0.017 0.000 1.484 632 G CA -0.967 44.125 45.100 -0.013 0.000 0.813 632 G HN 0.196 nan 8.290 nan 0.000 0.515 633 P HA 0.030 nan 4.420 nan 0.000 0.245 633 P C 1.319 178.588 177.300 -0.051 0.000 1.212 633 P CA 0.566 63.648 63.100 -0.030 0.000 0.774 633 P CB 0.542 32.226 31.700 -0.026 0.000 0.999 634 Q N -0.719 119.049 119.800 -0.053 0.000 2.356 634 Q HA 0.094 4.435 4.340 0.002 0.000 0.205 634 Q C 0.465 176.399 176.000 -0.110 0.000 0.901 634 Q CA 0.378 56.132 55.803 -0.081 0.000 0.938 634 Q CB 0.087 28.790 28.738 -0.058 0.000 1.081 634 Q HN 0.230 nan 8.270 nan 0.000 0.517 635 R N 0.343 120.808 120.500 -0.059 0.000 2.531 635 R HA 0.369 4.710 4.340 0.002 0.000 0.273 635 R C -0.586 175.695 176.300 -0.031 0.000 1.070 635 R CA -0.608 55.493 56.100 0.002 0.000 1.112 635 R CB 0.507 30.845 30.300 0.063 0.000 1.049 635 R HN 0.015 nan 8.270 nan 0.000 0.508 636 F N 1.821 121.857 119.950 0.144 0.000 2.538 636 F HA -0.055 4.473 4.527 0.001 0.000 0.371 636 F C 1.481 177.432 175.800 0.253 0.000 1.087 636 F CA 0.301 58.414 58.000 0.188 0.000 1.250 636 F CB 0.541 39.672 39.000 0.218 0.000 1.110 636 F HN 0.638 nan 8.300 nan 0.000 0.570 637 D N -1.140 119.471 120.400 0.353 0.000 2.388 637 D HA -0.036 4.605 4.640 0.002 0.000 0.208 637 D C 1.384 177.919 176.300 0.390 0.000 1.035 637 D CA 1.006 55.179 54.000 0.288 0.000 0.875 637 D CB -0.176 40.711 40.800 0.144 0.000 0.984 637 D HN 0.430 nan 8.370 nan 0.000 0.508 638 S N -1.516 114.376 115.700 0.318 0.000 2.727 638 S HA 0.204 4.675 4.470 0.002 0.000 0.249 638 S C 0.637 175.215 174.600 -0.037 0.000 1.079 638 S CA -0.364 57.940 58.200 0.173 0.000 0.912 638 S CB -0.216 63.048 63.200 0.105 0.000 0.861 638 S HN 0.259 nan 8.310 nan 0.000 0.484 639 C N 3.009 122.303 119.300 -0.010 0.000 2.369 639 C HA 0.593 5.053 4.460 0.002 0.000 0.358 639 C C 0.566 175.318 174.990 -0.396 0.000 1.274 639 C CA -1.043 57.864 59.018 -0.185 0.000 1.935 639 C CB -0.853 26.827 27.740 -0.101 0.000 2.431 639 C HN 0.642 nan 8.230 nan 0.000 0.545 640 I N 8.303 128.543 120.570 -0.550 0.000 2.382 640 I HA 0.155 4.326 4.170 0.002 0.000 0.297 640 I C 0.422 176.397 176.117 -0.236 0.000 1.172 640 I CA 0.755 61.722 61.300 -0.556 0.000 1.825 640 I CB -1.019 36.715 38.000 -0.444 0.000 1.509 640 I HN 0.529 nan 8.210 nan 0.000 0.842 641 I N 1.632 122.061 120.570 -0.234 0.000 2.934 641 I HA 0.797 4.968 4.170 0.002 0.000 0.306 641 I C -1.176 174.846 176.117 -0.159 0.000 1.110 641 I CA -1.041 60.086 61.300 -0.288 0.000 1.019 641 I CB 2.577 40.223 38.000 -0.590 0.000 1.227 641 I HN -0.029 nan 8.210 nan 0.000 0.434 642 V N 4.946 124.885 119.914 0.042 0.000 2.888 642 V HA 0.562 4.683 4.120 0.002 0.000 0.309 642 V C -0.793 175.501 176.094 0.334 0.000 1.114 642 V CA -0.565 61.897 62.300 0.269 0.000 0.940 642 V CB 2.400 34.483 31.823 0.433 0.000 1.021 642 V HN 0.735 nan 8.190 nan 0.000 0.426 643 L N 5.007 126.443 121.223 0.354 0.000 2.399 643 L HA 0.830 5.171 4.340 0.002 0.000 0.265 643 L C 0.858 177.914 176.870 0.310 0.000 1.089 643 L CA -0.034 54.998 54.840 0.320 0.000 0.802 643 L CB 1.414 43.636 42.059 0.273 0.000 1.180 643 L HN 0.779 nan 8.230 nan 0.000 0.454 644 G N 0.101 109.082 108.800 0.303 0.000 2.597 644 G HA2 0.681 4.642 3.960 0.002 0.000 0.317 644 G HA3 0.681 4.642 3.960 0.002 0.000 0.317 644 G C -1.225 173.708 174.900 0.055 0.000 1.230 644 G CA -0.388 44.849 45.100 0.228 0.000 0.996 644 G HN 0.523 nan 8.290 nan 0.000 0.490 645 S N 0.695 116.395 115.700 -0.001 0.000 2.568 645 S HA 0.740 5.211 4.470 0.002 0.000 0.293 645 S C -2.716 171.846 174.600 -0.064 0.000 1.089 645 S CA -0.948 57.234 58.200 -0.030 0.000 0.945 645 S CB 2.792 65.977 63.200 -0.025 0.000 1.077 645 S HN 0.588 nan 8.310 nan 0.000 0.485 646 P HA 0.336 nan 4.420 nan 0.000 0.280 646 P C -0.989 176.340 177.300 0.048 0.000 1.272 646 P CA -0.668 62.438 63.100 0.010 0.000 0.819 646 P CB 0.664 32.383 31.700 0.032 0.000 1.122 647 S N 0.372 116.077 115.700 0.010 0.000 2.429 647 S HA 0.705 5.176 4.470 0.002 0.000 0.302 647 S C -0.394 174.178 174.600 -0.047 0.000 1.115 647 S CA -0.581 57.570 58.200 -0.081 0.000 1.095 647 S CB -0.532 62.603 63.200 -0.107 0.000 0.987 647 S HN 0.373 nan 8.310 nan 0.000 0.474 648 F N 1.226 121.110 119.950 -0.110 0.000 2.611 648 F HA 0.778 5.305 4.527 0.001 0.000 0.324 648 F C -0.296 175.364 175.800 -0.233 0.000 1.061 648 F CA -1.679 56.232 58.000 -0.148 0.000 0.954 648 F CB 1.391 40.313 39.000 -0.131 0.000 1.301 648 F HN 0.512 nan 8.300 nan 0.000 0.482 649 L N 0.533 121.641 121.223 -0.192 0.000 3.425 649 L HA 0.679 5.020 4.340 0.002 0.000 0.330 649 L C -0.704 175.549 176.870 -1.027 0.000 1.317 649 L CA -0.098 54.308 54.840 -0.723 0.000 0.940 649 L CB 0.117 41.928 42.059 -0.413 0.000 1.378 649 L HN 0.828 nan 8.230 nan 0.000 0.611 650 S N -2.093 113.274 115.700 -0.556 0.000 2.595 650 S HA 0.854 5.325 4.470 0.002 0.000 0.270 650 S C 0.110 174.675 174.600 -0.057 0.000 1.145 650 S CA -0.126 57.895 58.200 -0.299 0.000 0.825 650 S CB 1.237 64.340 63.200 -0.162 0.000 1.107 650 S HN 1.535 nan 8.310 nan 0.000 0.461 651 G N 1.460 110.262 108.800 0.005 0.000 2.645 651 G HA2 -0.102 3.859 3.960 0.002 0.000 0.239 651 G HA3 -0.102 3.859 3.960 0.002 0.000 0.239 651 G C -0.877 173.978 174.900 -0.075 0.000 1.331 651 G CA -0.250 44.839 45.100 -0.018 0.000 0.890 651 G HN 0.968 nan 8.290 nan 0.000 0.572 652 R N 0.365 120.772 120.500 -0.156 0.000 2.494 652 R HA 0.668 5.009 4.340 0.002 0.000 0.305 652 R C -0.125 176.049 176.300 -0.211 0.000 0.959 652 R CA -0.867 55.036 56.100 -0.329 0.000 0.864 652 R CB 1.542 31.520 30.300 -0.537 0.000 1.159 652 R HN 0.542 nan 8.270 nan 0.000 0.446 653 R N 2.763 123.097 120.500 -0.277 0.000 2.574 653 R HA 0.290 4.631 4.340 0.002 0.000 0.288 653 R C -1.579 174.839 176.300 0.198 0.000 1.004 653 R CA -0.919 55.128 56.100 -0.088 0.000 0.895 653 R CB 2.094 32.094 30.300 -0.500 0.000 1.191 653 R HN 0.602 nan 8.270 nan 0.000 0.444 654 Y N 2.513 122.974 120.300 0.269 0.000 2.442 654 Y HA 0.605 5.157 4.550 0.003 0.000 0.344 654 Y C -1.530 174.589 175.900 0.366 0.000 0.976 654 Y CA -0.907 57.347 58.100 0.255 0.000 1.040 654 Y CB 1.528 40.156 38.460 0.280 0.000 1.228 654 Y HN 0.771 nan 8.280 nan 0.000 0.451 655 W N 3.512 124.443 121.300 -0.613 0.000 3.062 655 W HA 0.810 5.473 4.660 0.005 0.000 0.336 655 W C -2.012 174.161 176.519 -0.575 0.000 1.224 655 W CA -0.940 56.157 57.345 -0.413 0.000 1.159 655 W CB 1.214 30.614 29.460 -0.100 0.000 1.454 655 W HN 0.522 nan 8.180 nan 0.000 0.569 656 E N 0.941 121.101 120.200 -0.065 0.000 2.317 656 E HA 0.612 4.963 4.350 0.002 0.000 0.270 656 E C -1.637 175.025 176.600 0.103 0.000 0.885 656 E CA -1.238 55.119 56.400 -0.073 0.000 0.760 656 E CB 3.105 32.828 29.700 0.037 0.000 1.227 656 E HN 0.335 nan 8.360 nan 0.000 0.434 657 V N 2.016 121.965 119.914 0.058 0.000 2.623 657 V HA 0.183 4.304 4.120 0.002 0.000 0.304 657 V C -0.542 175.536 176.094 -0.026 0.000 1.054 657 V CA -0.887 61.458 62.300 0.074 0.000 0.882 657 V CB 1.862 33.771 31.823 0.142 0.000 1.002 657 V HN 0.644 nan 8.190 nan 0.000 0.424 658 E N 3.118 123.307 120.200 -0.019 0.000 2.290 658 E HA 0.321 4.672 4.350 0.002 0.000 0.277 658 E C 0.489 177.028 176.600 -0.101 0.000 1.035 658 E CA 0.008 56.382 56.400 -0.043 0.000 0.873 658 E CB 1.559 31.253 29.700 -0.011 0.000 1.029 658 E HN 0.588 nan 8.360 nan 0.000 0.419 659 V N 2.275 122.103 119.914 -0.143 0.000 3.635 659 V HA 0.439 4.560 4.120 0.002 0.000 0.266 659 V C 1.283 177.379 176.094 0.004 0.000 1.316 659 V CA 0.651 62.832 62.300 -0.199 0.000 1.060 659 V CB -0.770 30.715 31.823 -0.563 0.000 0.820 659 V HN 0.859 nan 8.190 nan 0.000 0.447 660 G N 1.899 110.716 108.800 0.028 0.000 2.634 660 G HA2 -0.358 3.603 3.960 0.002 0.000 0.309 660 G HA3 -0.358 3.603 3.960 0.002 0.000 0.309 660 G C 0.187 175.156 174.900 0.115 0.000 1.265 660 G CA 0.866 46.004 45.100 0.064 0.000 0.998 660 G HN 0.530 nan 8.290 nan 0.000 0.551 661 D N 1.720 122.181 120.400 0.101 0.000 2.358 661 D HA 0.212 4.853 4.640 0.002 0.000 0.224 661 D C 1.112 177.486 176.300 0.122 0.000 1.123 661 D CA 0.181 54.246 54.000 0.108 0.000 0.833 661 D CB 0.148 40.991 40.800 0.071 0.000 0.946 661 D HN 0.450 nan 8.370 nan 0.000 0.505 662 K N 0.040 120.542 120.400 0.169 0.000 2.397 662 K HA 0.064 4.385 4.320 0.002 0.000 0.265 662 K C 1.465 178.171 176.600 0.176 0.000 0.982 662 K CA 0.410 56.813 56.287 0.194 0.000 0.931 662 K CB 0.702 33.383 32.500 0.302 0.000 0.943 662 K HN 0.043 nan 8.250 nan 0.000 0.501 663 T N -2.350 112.250 114.554 0.078 0.000 3.023 663 T HA 0.382 4.733 4.350 0.002 0.000 0.253 663 T C 0.136 174.741 174.700 -0.159 0.000 1.038 663 T CA -0.243 61.832 62.100 -0.042 0.000 0.962 663 T CB 0.495 69.333 68.868 -0.051 0.000 1.018 663 T HN 0.534 nan 8.240 nan 0.000 0.521 664 A N 1.077 123.836 122.820 -0.102 0.000 2.589 664 A HA 0.688 5.009 4.320 0.002 0.000 0.296 664 A C -1.759 175.806 177.584 -0.032 0.000 1.062 664 A CA -1.183 50.709 52.037 -0.242 0.000 0.686 664 A CB 1.168 20.066 19.000 -0.170 0.000 1.282 664 A HN 0.643 nan 8.150 nan 0.000 0.404 665 W N 0.036 121.320 121.300 -0.027 0.000 2.986 665 W HA 0.618 5.278 4.660 -0.000 0.000 0.345 665 W C -2.460 174.066 176.519 0.011 0.000 1.191 665 W CA -0.836 56.516 57.345 0.011 0.000 1.170 665 W CB 0.475 29.971 29.460 0.061 0.000 1.438 665 W HN 0.637 nan 8.180 nan 0.000 0.567 666 I N 2.201 123.056 120.570 0.475 0.000 2.582 666 I HA 0.583 4.754 4.170 0.002 0.000 0.292 666 I C -0.719 175.648 176.117 0.417 0.000 1.066 666 I CA -1.063 60.454 61.300 0.362 0.000 1.053 666 I CB 2.076 40.154 38.000 0.130 0.000 1.241 666 I HN 0.266 nan 8.210 nan 0.000 0.421 667 L N 4.709 126.185 121.223 0.422 0.000 2.409 667 L HA 0.934 5.275 4.340 0.002 0.000 0.262 667 L C 0.179 177.285 176.870 0.394 0.000 0.992 667 L CA -0.355 54.666 54.840 0.300 0.000 0.817 667 L CB 2.273 44.497 42.059 0.274 0.000 1.350 667 L HN 0.881 nan 8.230 nan 0.000 0.411 668 G N 1.147 110.136 108.800 0.315 0.000 2.513 668 G HA2 0.573 4.534 3.960 0.002 0.000 0.182 668 G HA3 0.573 4.534 3.960 0.002 0.000 0.182 668 G C -2.107 173.006 174.900 0.355 0.000 1.190 668 G CA 0.235 45.629 45.100 0.489 0.000 0.987 668 G HN 0.888 nan 8.290 nan 0.000 0.479 669 A N -1.562 121.493 122.820 0.391 0.000 2.527 669 A HA 0.958 5.279 4.320 0.002 0.000 0.293 669 A C -0.165 177.628 177.584 0.349 0.000 1.117 669 A CA 0.114 52.347 52.037 0.326 0.000 0.723 669 A CB 1.141 20.328 19.000 0.310 0.000 1.313 669 A HN 2.540 nan 8.150 nan 0.000 0.411 670 C N -0.671 118.750 119.300 0.202 0.000 3.288 670 C HA 0.751 5.212 4.460 0.002 0.000 0.318 670 C C -0.593 174.428 174.990 0.051 0.000 1.356 670 C CA -1.260 57.813 59.018 0.091 0.000 1.359 670 C CB 0.624 28.253 27.740 -0.185 0.000 1.688 670 C HN 0.963 nan 8.230 nan 0.000 0.467 671 K N 1.253 121.670 120.400 0.030 0.000 2.355 671 K HA 0.282 4.603 4.320 0.002 0.000 0.270 671 K C 1.448 178.004 176.600 -0.074 0.000 1.003 671 K CA 0.803 57.093 56.287 0.005 0.000 0.957 671 K CB 0.783 33.292 32.500 0.016 0.000 0.939 671 K HN 0.918 nan 8.250 nan 0.000 0.482 672 T N -2.404 112.110 114.554 -0.067 0.000 3.007 672 T HA -0.127 4.224 4.350 0.002 0.000 0.270 672 T C 1.493 176.164 174.700 -0.048 0.000 1.107 672 T CA 1.254 63.319 62.100 -0.058 0.000 1.118 672 T CB -0.168 68.662 68.868 -0.064 0.000 0.889 672 T HN 0.541 nan 8.240 nan 0.000 0.506 673 S N 1.556 117.226 115.700 -0.051 0.000 2.605 673 S HA 0.276 4.747 4.470 0.002 0.000 0.217 673 S C 0.857 175.421 174.600 -0.059 0.000 0.958 673 S CA -0.862 57.311 58.200 -0.046 0.000 0.919 673 S CB -1.146 62.037 63.200 -0.029 0.000 0.780 673 S HN 0.805 nan 8.310 nan 0.000 0.507 674 I N 0.409 120.921 120.570 -0.096 0.000 2.932 674 I HA 0.205 4.376 4.170 0.002 0.000 0.295 674 I C 0.479 176.590 176.117 -0.010 0.000 1.227 674 I CA -0.321 60.919 61.300 -0.100 0.000 1.429 674 I CB 0.256 38.109 38.000 -0.245 0.000 1.339 674 I HN 0.067 nan 8.210 nan 0.000 0.589 675 S N 4.134 119.857 115.700 0.039 0.000 2.549 675 S HA 0.289 4.760 4.470 0.002 0.000 0.279 675 S C 0.949 175.575 174.600 0.043 0.000 1.321 675 S CA -0.498 57.719 58.200 0.027 0.000 1.054 675 S CB 0.731 63.959 63.200 0.046 0.000 0.899 675 S HN 0.792 nan 8.310 nan 0.000 0.497 676 R N 2.146 122.567 120.500 -0.132 0.000 2.195 676 R HA 0.171 4.512 4.340 0.002 0.000 0.197 676 R C -0.181 176.039 176.300 -0.133 0.000 0.990 676 R CA 0.191 56.042 56.100 -0.415 0.000 1.048 676 R CB -0.015 29.754 30.300 -0.885 0.000 0.997 676 R HN 0.353 nan 8.270 nan 0.000 0.502 677 K N 1.590 121.953 120.400 -0.063 0.000 2.220 677 K HA 0.227 4.548 4.320 0.002 0.000 0.283 677 K C 0.201 176.835 176.600 0.056 0.000 1.098 677 K CA 0.439 56.736 56.287 0.017 0.000 0.928 677 K CB 0.532 33.031 32.500 -0.002 0.000 1.214 677 K HN 0.379 nan 8.250 nan 0.000 0.442 678 G N 2.820 111.680 108.800 0.101 0.000 2.633 678 G HA2 -0.358 3.603 3.960 0.002 0.000 0.263 678 G HA3 -0.358 3.603 3.960 0.002 0.000 0.263 678 G C -0.351 174.603 174.900 0.090 0.000 1.310 678 G CA -0.141 45.012 45.100 0.088 0.000 0.914 678 G HN 0.686 nan 8.290 nan 0.000 0.569 679 N N -1.619 117.119 118.700 0.064 0.000 2.814 679 N HA -0.113 4.628 4.740 0.002 0.000 0.247 679 N C 0.061 175.625 175.510 0.091 0.000 1.089 679 N CA 1.973 55.062 53.050 0.065 0.000 0.682 679 N CB -1.365 37.161 38.487 0.065 0.000 0.970 679 N HN 1.695 nan 8.380 nan 0.000 0.554 680 M N -2.755 116.874 119.600 0.049 0.000 2.299 680 M HA 0.251 4.732 4.480 0.002 0.000 0.210 680 M C -0.544 175.690 176.300 -0.111 0.000 0.981 680 M CA -0.548 54.753 55.300 0.001 0.000 1.014 680 M CB 1.274 33.882 32.600 0.012 0.000 2.651 680 M HN -0.044 nan 8.290 nan 0.000 0.426 681 T N 3.379 117.879 114.554 -0.090 0.000 2.870 681 T HA 0.443 4.794 4.350 0.002 0.000 0.300 681 T C 0.072 174.634 174.700 -0.230 0.000 0.989 681 T CA -0.233 61.786 62.100 -0.134 0.000 1.139 681 T CB 0.236 69.057 68.868 -0.079 0.000 0.920 681 T HN 0.711 nan 8.240 nan 0.000 0.537 682 L N 6.012 127.023 121.223 -0.353 0.000 2.404 682 L HA 0.309 4.650 4.340 0.002 0.000 0.277 682 L C 0.697 177.433 176.870 -0.223 0.000 1.184 682 L CA -0.465 54.044 54.840 -0.552 0.000 1.013 682 L CB -0.518 41.206 42.059 -0.558 0.000 1.318 682 L HN 0.698 nan 8.230 nan 0.000 0.435 683 S N 1.214 116.850 115.700 -0.106 0.000 2.599 683 S HA 0.594 5.065 4.470 0.002 0.000 0.287 683 S C -2.329 172.128 174.600 -0.237 0.000 1.105 683 S CA -1.479 56.659 58.200 -0.103 0.000 0.899 683 S CB 2.440 65.606 63.200 -0.057 0.000 1.100 683 S HN 0.044 nan 8.310 nan 0.000 0.482 684 P HA -0.094 nan 4.420 nan 0.000 0.215 684 P C 1.335 178.425 177.300 -0.350 0.000 1.153 684 P CA 1.283 64.011 63.100 -0.621 0.000 0.853 684 P CB 0.082 31.684 31.700 -0.164 0.000 0.788 685 E N -0.164 119.956 120.200 -0.132 0.000 2.110 685 E HA -0.185 4.166 4.350 0.002 0.000 0.193 685 E C 1.140 177.692 176.600 -0.081 0.000 0.988 685 E CA 1.153 57.516 56.400 -0.062 0.000 0.804 685 E CB -0.511 29.180 29.700 -0.015 0.000 0.745 685 E HN 0.319 nan 8.360 nan 0.000 0.458 686 N N -0.975 117.675 118.700 -0.084 0.000 2.383 686 N HA 0.079 4.820 4.740 0.002 0.000 0.192 686 N C 0.339 175.756 175.510 -0.156 0.000 1.141 686 N CA 0.257 53.292 53.050 -0.025 0.000 0.851 686 N CB 0.762 39.319 38.487 0.116 0.000 0.976 686 N HN 0.268 nan 8.380 nan 0.000 0.465 687 G N 0.410 108.971 108.800 -0.397 0.000 2.142 687 G HA2 -0.260 3.701 3.960 0.002 0.000 0.225 687 G HA3 -0.260 3.701 3.960 0.002 0.000 0.225 687 G C -0.797 173.508 174.900 -0.992 0.000 1.015 687 G CA -0.351 44.352 45.100 -0.662 0.000 0.716 687 G HN 0.313 nan 8.290 nan 0.000 0.508 688 Y N -0.906 118.851 120.300 -0.905 0.000 2.425 688 Y HA 0.676 5.226 4.550 0.001 0.000 0.344 688 Y C -0.011 175.366 175.900 -0.872 0.000 0.969 688 Y CA -1.287 56.458 58.100 -0.593 0.000 1.052 688 Y CB 1.476 39.761 38.460 -0.292 0.000 1.215 688 Y HN 0.189 nan 8.280 nan 0.000 0.451 689 W N 5.066 126.345 121.300 -0.035 0.000 2.466 689 W HA 0.591 5.257 4.660 0.009 0.000 0.303 689 W C -1.303 175.237 176.519 0.035 0.000 0.999 689 W CA -0.956 56.137 57.345 -0.420 0.000 1.437 689 W CB 1.534 30.717 29.460 -0.462 0.000 1.274 689 W HN 0.359 nan 8.180 nan 0.000 0.417 690 V N 0.037 120.084 119.914 0.222 0.000 3.007 690 V HA 0.794 4.915 4.120 0.002 0.000 0.311 690 V C -0.976 175.142 176.094 0.039 0.000 1.120 690 V CA -1.003 61.454 62.300 0.261 0.000 0.980 690 V CB 1.844 33.768 31.823 0.168 0.000 1.033 690 V HN 0.003 nan 8.190 nan 0.000 0.429 691 V N 3.570 123.377 119.914 -0.179 0.000 2.581 691 V HA 0.622 4.743 4.120 0.002 0.000 0.303 691 V C -0.269 175.823 176.094 -0.002 0.000 1.041 691 V CA -0.439 61.708 62.300 -0.255 0.000 0.907 691 V CB 1.703 33.225 31.823 -0.502 0.000 0.994 691 V HN 0.815 nan 8.190 nan 0.000 0.442 692 I N 4.288 124.771 120.570 -0.145 0.000 2.499 692 I HA 0.452 4.623 4.170 0.002 0.000 0.288 692 I C -0.391 175.407 176.117 -0.532 0.000 1.048 692 I CA -0.395 60.754 61.300 -0.252 0.000 1.062 692 I CB 1.964 39.844 38.000 -0.200 0.000 1.238 692 I HN 0.544 nan 8.210 nan 0.000 0.426 693 M N 6.496 125.477 119.600 -1.032 0.000 2.084 693 M HA 0.323 4.804 4.480 0.002 0.000 0.351 693 M C 0.402 176.266 176.300 -0.727 0.000 1.240 693 M CA -0.363 54.249 55.300 -1.146 0.000 1.083 693 M CB 1.082 32.590 32.600 -1.820 0.000 1.593 693 M HN 0.657 nan 8.290 nan 0.000 0.463 694 M N 3.397 122.662 119.600 -0.558 0.000 2.325 694 M HA 0.132 4.613 4.480 0.002 0.000 0.265 694 M C 0.380 176.481 176.300 -0.330 0.000 1.094 694 M CA 1.266 56.346 55.300 -0.366 0.000 1.161 694 M CB -0.530 31.901 32.600 -0.282 0.000 1.358 694 M HN 0.627 nan 8.290 nan 0.000 0.446 695 K N -0.444 119.724 120.400 -0.387 0.000 2.680 695 K HA 0.353 4.674 4.320 0.002 0.000 0.295 695 K C -1.004 175.393 176.600 -0.338 0.000 1.052 695 K CA -0.885 55.228 56.287 -0.290 0.000 0.863 695 K CB 1.300 33.682 32.500 -0.196 0.000 1.549 695 K HN -0.244 nan 8.250 nan 0.000 0.391 696 E N 0.953 121.025 120.200 -0.214 0.000 2.529 696 E HA -0.061 4.290 4.350 0.002 0.000 0.259 696 E C -0.137 176.357 176.600 -0.177 0.000 0.966 696 E CA 1.426 57.725 56.400 -0.169 0.000 0.937 696 E CB 0.013 29.669 29.700 -0.074 0.000 0.923 696 E HN 0.725 nan 8.360 nan 0.000 0.468 697 N N 2.247 120.855 118.700 -0.153 0.000 2.753 697 N HA -0.275 4.466 4.740 0.002 0.000 0.251 697 N C -1.296 174.146 175.510 -0.113 0.000 1.097 697 N CA 1.464 54.495 53.050 -0.031 0.000 0.786 697 N CB -0.713 37.777 38.487 0.005 0.000 1.137 697 N HN 0.632 nan 8.380 nan 0.000 0.566 698 E N 0.303 120.273 120.200 -0.383 0.000 2.325 698 E HA 0.302 4.653 4.350 0.002 0.000 0.248 698 E C -1.361 174.918 176.600 -0.535 0.000 0.912 698 E CA -0.591 55.621 56.400 -0.313 0.000 0.782 698 E CB 0.438 29.984 29.700 -0.257 0.000 1.264 698 E HN 0.268 nan 8.360 nan 0.000 0.417 699 Y N 1.883 122.071 120.300 -0.188 0.000 2.446 699 Y HA 0.336 4.889 4.550 0.004 0.000 0.345 699 Y C -0.082 175.683 175.900 -0.226 0.000 0.984 699 Y CA -0.743 57.209 58.100 -0.246 0.000 1.058 699 Y CB 2.060 40.401 38.460 -0.199 0.000 1.220 699 Y HN 0.433 nan 8.280 nan 0.000 0.455 700 Q N 1.227 120.954 119.800 -0.122 0.000 2.416 700 Q HA 0.912 5.253 4.340 0.002 0.000 0.281 700 Q C -1.736 174.093 176.000 -0.285 0.000 1.067 700 Q CA -1.441 54.248 55.803 -0.190 0.000 0.809 700 Q CB 2.434 31.068 28.738 -0.173 0.000 1.418 700 Q HN 0.729 nan 8.270 nan 0.000 0.411 701 A N 1.277 123.827 122.820 -0.450 0.000 2.331 701 A HA 0.457 4.778 4.320 0.002 0.000 0.283 701 A C -0.003 177.417 177.584 -0.274 0.000 1.142 701 A CA -0.666 51.008 52.037 -0.605 0.000 0.812 701 A CB 0.834 18.892 19.000 -1.570 0.000 1.074 701 A HN 0.702 nan 8.150 nan 0.000 0.497 702 S N 2.023 117.714 115.700 -0.016 0.000 3.324 702 S HA 0.158 4.629 4.470 0.002 0.000 0.229 702 S C 0.964 175.653 174.600 0.148 0.000 1.417 702 S CA 0.136 58.355 58.200 0.031 0.000 1.211 702 S CB -1.045 62.153 63.200 -0.004 0.000 1.157 702 S HN 0.917 nan 8.310 nan 0.000 0.491 703 S N 0.483 116.268 115.700 0.141 0.000 2.606 703 S HA 0.465 4.936 4.470 0.002 0.000 0.257 703 S C 0.042 174.679 174.600 0.060 0.000 1.327 703 S CA -0.627 57.678 58.200 0.174 0.000 0.984 703 S CB 0.563 63.841 63.200 0.131 0.000 0.941 703 S HN 0.139 nan 8.310 nan 0.000 0.576 704 V N 2.342 122.290 119.914 0.057 0.000 2.409 704 V HA 0.414 4.535 4.120 0.002 0.000 0.290 704 V C -2.199 173.908 176.094 0.021 0.000 1.017 704 V CA -1.275 61.036 62.300 0.018 0.000 0.841 704 V CB 0.515 32.343 31.823 0.008 0.000 1.003 704 V HN 0.882 nan 8.190 nan 0.000 0.426 705 P HA 0.387 nan 4.420 nan 0.000 0.272 705 P C -2.710 174.579 177.300 -0.017 0.000 1.240 705 P CA -1.261 61.833 63.100 -0.010 0.000 0.791 705 P CB -0.104 31.588 31.700 -0.014 0.000 0.978 706 P HA 0.092 nan 4.420 nan 0.000 0.269 706 P C -0.655 176.597 177.300 -0.081 0.000 1.215 706 P CA 0.067 63.125 63.100 -0.070 0.000 0.780 706 P CB 0.312 31.958 31.700 -0.090 0.000 0.898 707 T N 2.462 116.937 114.554 -0.131 0.000 2.756 707 T HA 0.320 4.671 4.350 0.002 0.000 0.290 707 T C 0.192 174.807 174.700 -0.143 0.000 0.985 707 T CA -0.452 61.577 62.100 -0.120 0.000 0.955 707 T CB 0.348 69.140 68.868 -0.127 0.000 0.930 707 T HN 0.245 nan 8.240 nan 0.000 0.451 708 R N 3.460 123.909 120.500 -0.086 0.000 2.491 708 R HA 0.324 4.665 4.340 0.002 0.000 0.283 708 R C -0.850 175.417 176.300 -0.056 0.000 1.072 708 R CA -0.061 55.996 56.100 -0.072 0.000 1.048 708 R CB -0.055 30.218 30.300 -0.046 0.000 0.983 708 R HN 0.571 nan 8.270 nan 0.000 0.450 709 L N 5.622 126.818 121.223 -0.046 0.000 2.309 709 L HA 0.365 4.706 4.340 0.002 0.000 0.282 709 L C -0.457 176.412 176.870 -0.001 0.000 1.036 709 L CA -1.023 53.796 54.840 -0.035 0.000 0.806 709 L CB 1.335 43.349 42.059 -0.075 0.000 1.220 709 L HN 0.530 nan 8.230 nan 0.000 0.429 710 L N 5.268 126.489 121.223 -0.004 0.000 2.389 710 L HA 0.347 4.688 4.340 0.002 0.000 0.265 710 L C -0.092 176.771 176.870 -0.012 0.000 1.167 710 L CA 0.480 55.323 54.840 0.005 0.000 1.045 710 L CB -0.363 41.701 42.059 0.009 0.000 1.351 710 L HN 0.420 nan 8.230 nan 0.000 0.419 711 I N 2.431 122.989 120.570 -0.020 0.000 2.304 711 I HA 0.175 4.346 4.170 0.002 0.000 0.291 711 I C 1.102 177.213 176.117 -0.011 0.000 1.018 711 I CA -0.228 61.028 61.300 -0.074 0.000 1.260 711 I CB 1.444 39.278 38.000 -0.276 0.000 1.390 711 I HN 0.584 nan 8.210 nan 0.000 0.475 712 K N 4.265 124.661 120.400 -0.007 0.000 2.128 712 K HA 0.092 4.413 4.320 0.002 0.000 0.202 712 K C -0.065 176.548 176.600 0.022 0.000 1.050 712 K CA 0.807 57.103 56.287 0.015 0.000 0.966 712 K CB 0.275 32.783 32.500 0.014 0.000 0.759 712 K HN 0.564 nan 8.250 nan 0.000 0.454 713 E N 2.355 122.562 120.200 0.011 0.000 2.114 713 E HA 0.203 4.554 4.350 0.002 0.000 0.266 713 E C -2.584 174.027 176.600 0.018 0.000 0.896 713 E CA -2.379 54.035 56.400 0.024 0.000 0.750 713 E CB 1.467 31.182 29.700 0.024 0.000 1.121 713 E HN 0.027 nan 8.360 nan 0.000 0.413 714 P HA 0.075 nan 4.420 nan 0.000 0.268 714 P C -2.481 174.868 177.300 0.082 0.000 1.204 714 P CA -1.265 61.890 63.100 0.092 0.000 0.768 714 P CB -0.098 31.725 31.700 0.205 0.000 0.842 715 P HA 0.157 nan 4.420 nan 0.000 0.275 715 P C 0.303 177.682 177.300 0.132 0.000 1.227 715 P CA -0.124 63.026 63.100 0.084 0.000 0.781 715 P CB 0.888 32.634 31.700 0.076 0.000 0.906 716 K N 1.465 121.916 120.400 0.085 0.000 2.354 716 K HA 0.135 4.456 4.320 0.002 0.000 0.194 716 K C 0.954 177.569 176.600 0.025 0.000 1.045 716 K CA 0.380 56.709 56.287 0.070 0.000 1.026 716 K CB 0.740 33.275 32.500 0.059 0.000 0.866 716 K HN 0.472 nan 8.250 nan 0.000 0.530 717 R N 0.385 120.898 120.500 0.022 0.000 2.604 717 R HA 0.396 4.737 4.340 0.002 0.000 0.281 717 R C -1.641 174.665 176.300 0.009 0.000 1.020 717 R CA -0.378 55.721 56.100 -0.001 0.000 0.899 717 R CB 1.878 32.195 30.300 0.028 0.000 1.205 717 R HN -0.239 nan 8.270 nan 0.000 0.450 718 V N 2.532 122.427 119.914 -0.032 0.000 2.540 718 V HA 0.639 4.760 4.120 0.002 0.000 0.302 718 V C 0.230 176.322 176.094 -0.005 0.000 1.035 718 V CA -0.659 61.646 62.300 0.009 0.000 0.873 718 V CB 1.877 33.657 31.823 -0.071 0.000 0.992 718 V HN 0.915 nan 8.190 nan 0.000 0.428 719 G N 4.138 112.983 108.800 0.074 0.000 2.388 719 G HA2 0.773 4.734 3.960 0.002 0.000 0.330 719 G HA3 0.773 4.734 3.960 0.002 0.000 0.330 719 G C -1.050 173.760 174.900 -0.150 0.000 1.142 719 G CA -0.495 44.559 45.100 -0.078 0.000 0.908 719 G HN 0.597 nan 8.290 nan 0.000 0.473 720 I N 1.234 121.371 120.570 -0.721 0.000 2.436 720 I HA 0.380 4.551 4.170 0.002 0.000 0.289 720 I C -1.369 174.318 176.117 -0.718 0.000 1.010 720 I CA -0.699 60.072 61.300 -0.882 0.000 1.098 720 I CB 2.268 39.428 38.000 -1.400 0.000 1.266 720 I HN 0.390 nan 8.210 nan 0.000 0.434 721 F N 7.579 127.308 119.950 -0.367 0.000 2.499 721 F HA 0.630 5.151 4.527 -0.010 0.000 0.333 721 F C -1.070 174.684 175.800 -0.077 0.000 1.138 721 F CA -0.753 57.226 58.000 -0.035 0.000 0.945 721 F CB 1.278 40.462 39.000 0.307 0.000 1.181 721 F HN 0.044 nan 8.300 nan 0.000 0.435 722 V N 5.455 125.020 119.914 -0.582 0.000 2.398 722 V HA 0.279 4.400 4.120 0.002 0.000 0.286 722 V C -0.744 174.944 176.094 -0.677 0.000 1.026 722 V CA -0.671 61.376 62.300 -0.421 0.000 0.868 722 V CB 1.474 33.283 31.823 -0.025 0.000 0.982 722 V HN 0.633 nan 8.190 nan 0.000 0.443 723 D N 2.907 123.037 120.400 -0.450 0.000 2.473 723 D HA 0.164 4.805 4.640 0.002 0.000 0.226 723 D C 0.420 176.742 176.300 0.037 0.000 1.089 723 D CA -0.386 53.452 54.000 -0.270 0.000 0.883 723 D CB 0.968 41.672 40.800 -0.160 0.000 1.029 723 D HN 0.557 nan 8.370 nan 0.000 0.517 724 Y N 4.227 124.529 120.300 0.004 0.000 2.145 724 Y HA -0.148 4.402 4.550 -0.001 0.000 0.286 724 Y C 2.409 178.411 175.900 0.170 0.000 1.145 724 Y CA 1.644 59.838 58.100 0.157 0.000 1.148 724 Y CB 0.273 38.799 38.460 0.110 0.000 0.981 724 Y HN 0.364 nan 8.280 nan 0.000 0.507 725 R N -0.601 120.058 120.500 0.265 0.000 2.081 725 R HA -0.143 4.198 4.340 0.002 0.000 0.235 725 R C 1.938 178.269 176.300 0.053 0.000 1.131 725 R CA 1.839 58.042 56.100 0.171 0.000 0.960 725 R CB -0.448 29.926 30.300 0.124 0.000 0.856 725 R HN 0.298 nan 8.270 nan 0.000 0.436 726 V N -0.279 119.650 119.914 0.024 0.000 2.871 726 V HA 0.067 4.188 4.120 0.002 0.000 0.256 726 V C 1.107 177.138 176.094 -0.104 0.000 1.082 726 V CA 1.182 63.470 62.300 -0.021 0.000 1.105 726 V CB -0.002 31.823 31.823 0.004 0.000 0.713 726 V HN 0.735 nan 8.190 nan 0.000 0.473 727 G N 1.636 110.344 108.800 -0.153 0.000 2.248 727 G HA2 -0.195 3.766 3.960 0.002 0.000 0.263 727 G HA3 -0.195 3.766 3.960 0.002 0.000 0.263 727 G C 0.112 174.749 174.900 -0.439 0.000 1.082 727 G CA 0.386 45.189 45.100 -0.496 0.000 0.863 727 G HN 0.971 nan 8.290 nan 0.000 0.495 728 S N -0.936 114.697 115.700 -0.111 0.000 2.542 728 S HA 0.868 5.339 4.470 0.002 0.000 0.293 728 S C -0.479 174.177 174.600 0.094 0.000 1.089 728 S CA -1.043 57.145 58.200 -0.020 0.000 0.961 728 S CB 2.826 66.044 63.200 0.031 0.000 1.062 728 S HN 0.741 nan 8.310 nan 0.000 0.483 729 I N 1.976 122.638 120.570 0.153 0.000 2.478 729 I HA 0.425 4.596 4.170 0.002 0.000 0.287 729 I C -0.577 175.670 176.117 0.217 0.000 1.042 729 I CA -0.413 60.965 61.300 0.131 0.000 1.067 729 I CB 2.208 40.296 38.000 0.147 0.000 1.233 729 I HN 0.618 nan 8.210 nan 0.000 0.431 730 S N 5.182 120.929 115.700 0.079 0.000 2.536 730 S HA 0.729 5.200 4.470 0.002 0.000 0.298 730 S C -0.912 173.563 174.600 -0.208 0.000 1.083 730 S CA -0.501 57.763 58.200 0.106 0.000 0.995 730 S CB 1.598 64.933 63.200 0.226 0.000 1.058 730 S HN 0.279 nan 8.310 nan 0.000 0.488 731 F N 1.569 121.424 119.950 -0.157 0.000 2.520 731 F HA 0.590 5.118 4.527 0.002 0.000 0.322 731 F C -0.749 174.801 175.800 -0.418 0.000 1.103 731 F CA -0.677 57.245 58.000 -0.131 0.000 0.926 731 F CB 1.234 40.234 39.000 0.001 0.000 1.154 731 F HN 0.466 nan 8.300 nan 0.000 0.453 732 Y N 0.486 120.893 120.300 0.179 0.000 2.462 732 Y HA 0.258 4.801 4.550 -0.012 0.000 0.346 732 Y C -0.121 175.834 175.900 0.092 0.000 0.976 732 Y CA -1.223 56.948 58.100 0.119 0.000 1.044 732 Y CB 1.800 40.346 38.460 0.142 0.000 1.230 732 Y HN 0.540 nan 8.280 nan 0.000 0.455 733 N N 1.669 120.489 118.700 0.199 0.000 2.482 733 N HA 0.203 4.943 4.740 0.002 0.000 0.242 733 N C 0.227 175.820 175.510 0.138 0.000 1.100 733 N CA -0.100 53.023 53.050 0.121 0.000 0.946 733 N CB 0.669 39.187 38.487 0.052 0.000 1.227 733 N HN 0.545 nan 8.380 nan 0.000 0.508 734 V N 2.729 122.720 119.914 0.129 0.000 2.548 734 V HA -0.179 3.942 4.120 0.002 0.000 0.249 734 V C 2.060 178.195 176.094 0.067 0.000 1.055 734 V CA 1.563 63.925 62.300 0.104 0.000 1.065 734 V CB -0.449 31.436 31.823 0.105 0.000 0.681 734 V HN 0.720 nan 8.190 nan 0.000 0.462 735 T N 0.727 115.317 114.554 0.061 0.000 2.708 735 T HA -0.149 4.202 4.350 0.002 0.000 0.266 735 T C 1.923 176.648 174.700 0.043 0.000 1.037 735 T CA 1.750 63.878 62.100 0.047 0.000 1.146 735 T CB -0.314 68.583 68.868 0.048 0.000 0.865 735 T HN 0.568 nan 8.240 nan 0.000 0.435 736 A N 0.454 123.303 122.820 0.048 0.000 2.132 736 A HA 0.279 4.599 4.320 0.002 0.000 0.213 736 A C 0.970 178.584 177.584 0.050 0.000 1.154 736 A CA 0.158 52.221 52.037 0.043 0.000 0.753 736 A CB -0.133 18.891 19.000 0.040 0.000 0.826 736 A HN 0.420 nan 8.150 nan 0.000 0.469 737 R N -0.315 120.223 120.500 0.063 0.000 3.336 737 R HA -0.126 4.215 4.340 0.002 0.000 0.260 737 R C -0.157 176.207 176.300 0.107 0.000 1.032 737 R CA 0.881 57.021 56.100 0.067 0.000 0.693 737 R CB -2.876 27.439 30.300 0.026 0.000 1.134 737 R HN 0.748 nan 8.270 nan 0.000 0.433 738 S N -1.769 114.021 115.700 0.151 0.000 2.568 738 S HA 0.438 4.909 4.470 0.002 0.000 0.293 738 S C -0.406 174.341 174.600 0.246 0.000 1.089 738 S CA -1.115 57.188 58.200 0.172 0.000 0.945 738 S CB 2.035 65.294 63.200 0.098 0.000 1.077 738 S HN 0.353 nan 8.310 nan 0.000 0.485 739 H N 1.856 120.998 119.070 0.119 0.000 2.722 739 H HA 0.359 4.925 4.556 0.017 0.000 0.328 739 H C 0.160 175.464 175.328 -0.040 0.000 1.067 739 H CA -0.094 55.925 56.048 -0.047 0.000 1.447 739 H CB 0.509 30.225 29.762 -0.077 0.000 1.469 739 H HN 0.715 nan 8.280 nan 0.000 0.544 740 I N 4.406 124.624 120.570 -0.587 0.000 2.685 740 I HA 0.003 4.174 4.170 0.002 0.000 0.251 740 I C -0.303 175.570 176.117 -0.407 0.000 1.102 740 I CA 0.393 61.485 61.300 -0.348 0.000 1.442 740 I CB 0.362 38.277 38.000 -0.141 0.000 1.194 740 I HN 0.451 nan 8.210 nan 0.000 0.448 741 Y N -0.357 119.464 120.300 -0.799 0.000 2.573 741 Y HA 0.330 4.886 4.550 0.010 0.000 0.328 741 Y C -1.314 174.554 175.900 -0.053 0.000 1.170 741 Y CA -0.900 56.983 58.100 -0.362 0.000 1.078 741 Y CB 1.731 40.022 38.460 -0.281 0.000 1.341 741 Y HN -0.280 nan 8.280 nan 0.000 0.459 742 T N 5.778 120.064 114.554 -0.446 0.000 2.879 742 T HA 0.483 4.834 4.350 0.002 0.000 0.290 742 T C -1.376 173.082 174.700 -0.404 0.000 0.993 742 T CA -0.427 61.610 62.100 -0.104 0.000 0.975 742 T CB 0.427 69.328 68.868 0.055 0.000 0.981 742 T HN 0.342 nan 8.240 nan 0.000 0.439 743 F N 2.583 122.609 119.950 0.127 0.000 2.421 743 F HA 0.620 5.146 4.527 -0.002 0.000 0.358 743 F C 0.814 176.632 175.800 0.031 0.000 1.115 743 F CA -0.540 57.572 58.000 0.186 0.000 1.160 743 F CB 0.670 39.940 39.000 0.450 0.000 1.123 743 F HN 0.622 nan 8.300 nan 0.000 0.508 744 A N 1.606 124.504 122.820 0.129 0.000 2.322 744 A HA 0.672 4.993 4.320 0.002 0.000 0.327 744 A C 0.413 177.986 177.584 -0.018 0.000 1.134 744 A CA -0.691 51.353 52.037 0.012 0.000 0.831 744 A CB 0.726 19.713 19.000 -0.021 0.000 1.288 744 A HN 0.761 nan 8.150 nan 0.000 0.472 745 S N -1.100 114.542 115.700 -0.097 0.000 3.682 745 S HA -0.193 4.278 4.470 0.002 0.000 0.354 745 S C 0.953 175.449 174.600 -0.174 0.000 1.034 745 S CA 0.581 58.710 58.200 -0.118 0.000 1.084 745 S CB -2.152 61.020 63.200 -0.045 0.000 0.903 745 S HN 0.867 nan 8.310 nan 0.000 0.470 746 C N 0.781 119.837 119.300 -0.406 0.000 2.468 746 C HA 0.127 4.588 4.460 0.002 0.000 0.277 746 C C 1.626 176.280 174.990 -0.560 0.000 1.400 746 C CA 0.395 59.076 59.018 -0.562 0.000 1.770 746 C CB -1.243 25.653 27.740 -1.406 0.000 1.905 746 C HN 0.929 nan 8.230 nan 0.000 0.519 747 S N 0.592 115.962 115.700 -0.550 0.000 3.524 747 S HA -0.175 4.296 4.470 0.002 0.000 0.377 747 S C -0.274 174.164 174.600 -0.271 0.000 0.949 747 S CA 0.105 58.114 58.200 -0.318 0.000 1.264 747 S CB -1.579 61.542 63.200 -0.132 0.000 0.918 747 S HN 0.523 nan 8.310 nan 0.000 0.517 748 F N 2.101 121.853 119.950 -0.330 0.000 2.563 748 F HA 0.396 4.921 4.527 -0.003 0.000 0.363 748 F C 1.287 176.962 175.800 -0.208 0.000 1.123 748 F CA -0.312 57.440 58.000 -0.413 0.000 1.307 748 F CB 0.604 39.014 39.000 -0.983 0.000 1.115 748 F HN 0.360 nan 8.300 nan 0.000 0.592 749 S N 1.059 116.869 115.700 0.184 0.000 2.548 749 S HA 0.829 5.300 4.470 0.002 0.000 0.276 749 S C -0.326 174.397 174.600 0.206 0.000 1.129 749 S CA -0.457 57.868 58.200 0.209 0.000 0.931 749 S CB 1.418 64.696 63.200 0.130 0.000 1.068 749 S HN 1.590 nan 8.310 nan 0.000 0.480 750 G N 2.272 111.194 108.800 0.204 0.000 2.828 750 G HA2 -0.026 3.935 3.960 0.002 0.000 0.463 750 G HA3 -0.026 3.935 3.960 0.002 0.000 0.463 750 G C -3.419 171.531 174.900 0.084 0.000 1.394 750 G CA -0.802 44.361 45.100 0.105 0.000 0.862 750 G HN 0.751 nan 8.290 nan 0.000 0.540 751 P HA 0.607 nan 4.420 nan 0.000 0.278 751 P C -0.310 176.864 177.300 -0.211 0.000 1.238 751 P CA -0.439 62.570 63.100 -0.151 0.000 0.794 751 P CB 0.917 32.530 31.700 -0.144 0.000 0.955 752 L N 2.278 123.209 121.223 -0.487 0.000 2.322 752 L HA 0.576 4.917 4.340 0.002 0.000 0.269 752 L C 0.377 176.856 176.870 -0.651 0.000 1.012 752 L CA -0.096 54.395 54.840 -0.582 0.000 0.815 752 L CB 1.531 43.066 42.059 -0.873 0.000 1.295 752 L HN 0.453 nan 8.230 nan 0.000 0.438 753 Q N 0.678 120.278 119.800 -0.334 0.000 2.456 753 Q HA 0.649 4.990 4.340 0.002 0.000 0.284 753 Q C -2.891 173.059 176.000 -0.084 0.000 1.061 753 Q CA -2.175 53.505 55.803 -0.205 0.000 0.799 753 Q CB 2.084 30.757 28.738 -0.108 0.000 1.445 753 Q HN 0.204 nan 8.270 nan 0.000 0.411 754 P HA 0.244 nan 4.420 nan 0.000 0.272 754 P C -0.970 176.239 177.300 -0.152 0.000 1.223 754 P CA -0.068 62.918 63.100 -0.190 0.000 0.784 754 P CB 0.583 31.948 31.700 -0.558 0.000 0.923 755 I N 1.842 122.227 120.570 -0.310 0.000 2.769 755 I HA 0.586 4.757 4.170 0.002 0.000 0.298 755 I C -1.594 174.249 176.117 -0.455 0.000 1.128 755 I CA -0.935 60.263 61.300 -0.170 0.000 1.031 755 I CB 1.233 39.275 38.000 0.071 0.000 1.235 755 I HN 0.169 nan 8.210 nan 0.000 0.423 756 F N 4.186 124.221 119.950 0.141 0.000 2.601 756 F HA 0.594 5.122 4.527 0.003 0.000 0.309 756 F C -0.260 175.581 175.800 0.067 0.000 1.089 756 F CA -0.745 57.336 58.000 0.134 0.000 0.940 756 F CB 2.150 41.224 39.000 0.124 0.000 1.273 756 F HN 0.268 nan 8.300 nan 0.000 0.450 757 S N 2.126 117.988 115.700 0.270 0.000 2.575 757 S HA 0.526 4.997 4.470 0.002 0.000 0.278 757 S C -2.549 172.156 174.600 0.175 0.000 1.139 757 S CA -1.427 56.860 58.200 0.145 0.000 0.954 757 S CB 2.033 65.258 63.200 0.042 0.000 1.054 757 S HN 0.364 nan 8.310 nan 0.000 0.483 758 P HA 0.258 nan 4.420 nan 0.000 0.253 758 P C 0.877 178.234 177.300 0.095 0.000 1.260 758 P CA 0.711 63.873 63.100 0.105 0.000 0.800 758 P CB -0.560 31.150 31.700 0.017 0.000 1.162 759 G N -0.120 108.713 108.800 0.055 0.000 2.855 759 G HA2 -0.178 3.783 3.960 0.002 0.000 0.352 759 G HA3 -0.178 3.783 3.960 0.002 0.000 0.352 759 G C -0.408 174.473 174.900 -0.031 0.000 1.415 759 G CA -0.591 44.510 45.100 0.002 0.000 0.871 759 G HN 0.195 nan 8.290 nan 0.000 0.543 760 T N 0.397 114.920 114.554 -0.052 0.000 2.899 760 T HA 0.335 4.686 4.350 0.002 0.000 0.295 760 T C 1.951 176.630 174.700 -0.034 0.000 1.033 760 T CA 0.206 62.276 62.100 -0.050 0.000 1.084 760 T CB 1.089 69.922 68.868 -0.058 0.000 0.979 760 T HN 0.609 nan 8.240 nan 0.000 0.532 761 R N 0.948 121.428 120.500 -0.033 0.000 2.249 761 R HA -0.102 4.239 4.340 0.002 0.000 0.230 761 R C 0.566 176.854 176.300 -0.020 0.000 1.121 761 R CA 0.798 56.881 56.100 -0.028 0.000 0.997 761 R CB -0.199 30.079 30.300 -0.037 0.000 0.867 761 R HN 0.748 nan 8.270 nan 0.000 0.465 762 D N -0.343 120.042 120.400 -0.025 0.000 2.689 762 D HA -0.164 4.477 4.640 0.002 0.000 0.237 762 D C 0.537 176.828 176.300 -0.015 0.000 1.148 762 D CA 1.168 55.153 54.000 -0.025 0.000 0.656 762 D CB -1.379 39.403 40.800 -0.031 0.000 1.050 762 D HN 0.524 nan 8.370 nan 0.000 0.426 763 G N -0.847 107.947 108.800 -0.009 0.000 2.203 763 G HA2 0.019 3.980 3.960 0.002 0.000 0.263 763 G HA3 0.019 3.980 3.960 0.002 0.000 0.263 763 G C 1.412 176.313 174.900 0.003 0.000 1.012 763 G CA 0.930 46.029 45.100 -0.001 0.000 0.749 763 G HN 1.798 nan 8.290 nan 0.000 0.512 764 G N -1.611 107.189 108.800 0.000 0.000 2.201 764 G HA2 -0.178 3.783 3.960 0.002 0.000 0.212 764 G HA3 -0.178 3.783 3.960 0.002 0.000 0.212 764 G C 1.015 175.918 174.900 0.004 0.000 0.994 764 G CA 0.941 46.043 45.100 0.004 0.000 0.644 764 G HN 0.713 nan 8.290 nan 0.000 0.508 765 K N 0.152 120.553 120.400 0.002 0.000 2.379 765 K HA 0.208 4.529 4.320 0.002 0.000 0.194 765 K C 1.131 177.738 176.600 0.012 0.000 1.031 765 K CA 0.551 56.842 56.287 0.006 0.000 1.037 765 K CB 0.171 32.671 32.500 -0.000 0.000 0.824 765 K HN 0.362 nan 8.250 nan 0.000 0.516 766 N N 0.620 119.324 118.700 0.008 0.000 2.365 766 N HA -0.020 4.721 4.740 0.002 0.000 0.257 766 N C 0.538 176.057 175.510 0.014 0.000 1.287 766 N CA 0.151 53.212 53.050 0.019 0.000 0.882 766 N CB 0.392 38.885 38.487 0.010 0.000 1.250 766 N HN 0.057 nan 8.380 nan 0.000 0.507 767 T N -3.200 111.356 114.554 0.005 0.000 3.088 767 T HA 0.299 4.650 4.350 0.002 0.000 0.259 767 T C 0.943 175.638 174.700 -0.009 0.000 1.122 767 T CA 0.071 62.165 62.100 -0.010 0.000 1.095 767 T CB -0.038 68.821 68.868 -0.014 0.000 0.930 767 T HN 0.193 nan 8.240 nan 0.000 0.508 768 A N 3.551 126.375 122.820 0.008 0.000 2.466 768 A HA 0.517 4.838 4.320 0.002 0.000 0.238 768 A C -1.934 175.648 177.584 -0.003 0.000 1.074 768 A CA -1.335 50.705 52.037 0.006 0.000 0.774 768 A CB -0.037 18.976 19.000 0.021 0.000 1.015 768 A HN 0.370 nan 8.150 nan 0.000 0.498 769 P HA 0.337 nan 4.420 nan 0.000 0.276 769 P C -0.750 176.533 177.300 -0.028 0.000 1.252 769 P CA -0.335 62.740 63.100 -0.042 0.000 0.802 769 P CB 0.637 32.301 31.700 -0.060 0.000 1.035 770 L N 0.948 122.149 121.223 -0.038 0.000 2.349 770 L HA 0.328 4.669 4.340 0.002 0.000 0.275 770 L C 0.661 177.492 176.870 -0.064 0.000 1.115 770 L CA 0.320 55.134 54.840 -0.043 0.000 0.820 770 L CB 0.391 42.447 42.059 -0.005 0.000 1.135 770 L HN 0.338 nan 8.230 nan 0.000 0.445 771 T N 3.839 118.365 114.554 -0.046 0.000 2.890 771 T HA 0.464 4.815 4.350 0.002 0.000 0.295 771 T C -0.056 174.638 174.700 -0.011 0.000 0.993 771 T CA -0.444 61.632 62.100 -0.040 0.000 0.979 771 T CB 0.986 69.841 68.868 -0.022 0.000 0.967 771 T HN 0.248 nan 8.240 nan 0.000 0.441 772 I N 2.741 123.299 120.570 -0.021 0.000 2.618 772 I HA 0.207 4.378 4.170 0.002 0.000 0.284 772 I C 0.225 176.371 176.117 0.049 0.000 1.146 772 I CA 0.022 61.351 61.300 0.048 0.000 1.425 772 I CB 0.232 38.244 38.000 0.019 0.000 1.383 772 I HN 0.561 nan 8.210 nan 0.000 0.562 773 C N 6.980 126.326 119.300 0.076 0.000 2.712 773 C HA 0.533 4.994 4.460 0.002 0.000 0.308 773 C C -2.195 172.846 174.990 0.084 0.000 1.201 773 C CA -1.196 57.859 59.018 0.063 0.000 1.554 773 C CB 1.732 29.502 27.740 0.050 0.000 2.117 773 C HN 0.525 nan 8.230 nan 0.000 0.480 774 P HA 0.194 nan 4.420 nan 0.000 0.272 774 P C -0.623 176.732 177.300 0.091 0.000 1.223 774 P CA -0.081 63.068 63.100 0.082 0.000 0.784 774 P CB 0.315 32.048 31.700 0.056 0.000 0.923 775 V N 1.687 121.670 119.914 0.114 0.000 2.617 775 V HA 0.408 4.529 4.120 0.002 0.000 0.304 775 V C 1.179 177.305 176.094 0.052 0.000 1.040 775 V CA 1.801 64.162 62.300 0.103 0.000 1.149 775 V CB -0.540 31.337 31.823 0.090 0.000 0.914 775 V HN 1.118 nan 8.190 nan 0.000 0.487 776 G N 0.000 108.825 108.800 0.042 0.000 5.446 776 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 776 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 776 G CA 0.000 45.114 45.100 0.023 0.000 0.502 776 G HN 0.000 nan 8.290 nan 0.000 0.925