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 2ium_1_C 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 0.000 177.292 177.300 -0.013 0.000 1.155 583 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 583 P CB 0.000 31.675 31.700 -0.041 0.000 0.726 584 E N -0.318 119.880 120.200 -0.003 0.000 2.031 584 E HA 0.025 4.376 4.350 0.001 0.000 0.193 584 E C 0.213 176.818 176.600 0.009 0.000 0.994 584 E CA 1.255 57.655 56.400 0.001 0.000 0.800 584 E CB 0.221 29.925 29.700 0.007 0.000 0.752 584 E HN 0.248 nan 8.360 nan 0.000 0.447 585 V N 0.425 120.363 119.914 0.041 0.000 2.540 585 V HA 0.540 4.661 4.120 0.001 0.000 0.302 585 V C -0.488 175.682 176.094 0.126 0.000 1.035 585 V CA -0.615 61.728 62.300 0.071 0.000 0.873 585 V CB 1.585 33.461 31.823 0.088 0.000 0.992 585 V HN 0.177 nan 8.190 nan 0.000 0.428 586 A N 3.196 126.109 122.820 0.155 0.000 2.374 586 A HA 0.986 5.307 4.320 0.001 0.000 0.317 586 A C -0.104 177.763 177.584 0.472 0.000 1.094 586 A CA -0.402 51.803 52.037 0.280 0.000 0.765 586 A CB 1.964 21.096 19.000 0.220 0.000 1.268 586 A HN 0.959 nan 8.150 nan 0.000 0.438 587 T N -1.492 113.353 114.554 0.485 0.000 2.907 587 T HA 0.682 5.033 4.350 0.001 0.000 0.292 587 T C -1.104 173.611 174.700 0.025 0.000 1.043 587 T CA -0.527 61.771 62.100 0.331 0.000 1.003 587 T CB 1.397 70.405 68.868 0.232 0.000 1.084 587 T HN 0.919 nan 8.240 nan 0.000 0.483 588 Y N 2.020 122.040 120.300 -0.467 0.000 2.457 588 Y HA 0.612 5.163 4.550 0.001 0.000 0.343 588 Y C -0.758 174.916 175.900 -0.377 0.000 0.994 588 Y CA -0.658 56.998 58.100 -0.741 0.000 1.031 588 Y CB 1.652 39.207 38.460 -1.509 0.000 1.246 588 Y HN 1.208 nan 8.280 nan 0.000 0.449 589 H N 2.773 121.405 119.070 -0.731 0.000 2.961 589 H HA 0.806 5.363 4.556 0.001 0.000 0.371 589 H C -1.348 173.533 175.328 -0.745 0.000 1.190 589 H CA -1.245 54.438 56.048 -0.608 0.000 1.138 589 H CB 1.329 30.876 29.762 -0.357 0.000 1.816 589 H HN 0.857 nan 8.280 nan 0.000 0.551 590 C N 0.955 119.938 119.300 -0.527 0.000 3.170 590 C HA 1.005 5.466 4.460 0.001 0.000 0.319 590 C C 0.621 175.543 174.990 -0.114 0.000 1.260 590 C CA 0.098 58.843 59.018 -0.454 0.000 1.374 590 C CB 0.778 27.980 27.740 -0.897 0.000 1.739 590 C HN 1.878 nan 8.230 nan 0.000 0.479 591 G N 1.527 110.523 108.800 0.328 0.000 2.526 591 G HA2 0.286 4.247 3.960 0.001 0.000 0.250 591 G HA3 0.286 4.247 3.960 0.001 0.000 0.250 591 G C -1.524 173.648 174.900 0.452 0.000 1.289 591 G CA 0.192 45.643 45.100 0.585 0.000 0.947 591 G HN 1.407 nan 8.290 nan 0.000 0.517 592 D N 0.318 120.926 120.400 0.346 0.000 2.414 592 D HA 0.462 5.103 4.640 0.001 0.000 0.232 592 D C 1.523 177.858 176.300 0.058 0.000 1.070 592 D CA -0.144 53.954 54.000 0.163 0.000 0.839 592 D CB 0.657 41.487 40.800 0.050 0.000 1.079 592 D HN 0.486 nan 8.370 nan 0.000 0.521 593 N N 4.272 122.866 118.700 -0.177 0.000 2.459 593 N HA -0.105 4.636 4.740 0.001 0.000 0.181 593 N C 1.332 176.696 175.510 -0.243 0.000 1.046 593 N CA 0.678 53.425 53.050 -0.506 0.000 0.904 593 N CB -0.311 37.531 38.487 -1.075 0.000 0.964 593 N HN 0.505 nan 8.380 nan 0.000 0.444 594 L N -0.165 120.971 121.223 -0.145 0.000 2.418 594 L HA 0.211 4.551 4.340 0.001 0.000 0.218 594 L C 0.565 177.386 176.870 -0.082 0.000 1.125 594 L CA 0.047 54.828 54.840 -0.097 0.000 0.835 594 L CB -0.447 41.569 42.059 -0.072 0.000 0.953 594 L HN 0.023 nan 8.230 nan 0.000 0.454 595 L N 0.086 121.255 121.223 -0.090 0.000 3.717 595 L HA -0.294 4.046 4.340 0.001 0.000 0.414 595 L C 0.768 177.500 176.870 -0.231 0.000 1.228 595 L CA 0.348 55.106 54.840 -0.137 0.000 0.918 595 L CB -1.654 40.362 42.059 -0.072 0.000 1.865 595 L HN 0.417 nan 8.230 nan 0.000 0.922 596 E N -1.391 118.688 120.200 -0.201 0.000 2.511 596 E HA 0.153 4.504 4.350 0.001 0.000 0.209 596 E C 0.707 177.205 176.600 -0.170 0.000 0.986 596 E CA 0.187 56.509 56.400 -0.129 0.000 0.974 596 E CB 0.878 30.570 29.700 -0.014 0.000 1.030 596 E HN 0.294 nan 8.360 nan 0.000 0.490 597 S N 0.324 115.861 115.700 -0.273 0.000 2.474 597 S HA 0.256 4.726 4.470 0.001 0.000 0.321 597 S C -0.926 173.520 174.600 -0.257 0.000 1.080 597 S CA -0.585 57.538 58.200 -0.128 0.000 1.106 597 S CB 0.177 63.357 63.200 -0.033 0.000 0.984 597 S HN 0.117 nan 8.310 nan 0.000 0.464 598 Y N 3.634 123.965 120.300 0.052 0.000 2.826 598 Y HA 0.262 4.813 4.550 0.001 0.000 0.371 598 Y C 1.107 177.004 175.900 -0.004 0.000 1.252 598 Y CA -0.628 57.487 58.100 0.027 0.000 1.813 598 Y CB 0.119 38.608 38.460 0.050 0.000 1.913 598 Y HN 0.636 nan 8.280 nan 0.000 0.447 599 D N 0.275 120.695 120.400 0.033 0.000 2.305 599 D HA 0.017 4.657 4.640 0.001 0.000 0.206 599 D C 0.505 176.787 176.300 -0.031 0.000 0.974 599 D CA 0.790 54.801 54.000 0.018 0.000 0.871 599 D CB 0.748 41.559 40.800 0.018 0.000 0.947 599 D HN 0.227 nan 8.370 nan 0.000 0.516 600 I N 1.477 121.988 120.570 -0.097 0.000 2.342 600 I HA 0.141 4.312 4.170 0.001 0.000 0.291 600 I C 0.005 176.070 176.117 -0.086 0.000 1.010 600 I CA -0.905 60.259 61.300 -0.227 0.000 1.308 600 I CB 0.089 37.842 38.000 -0.411 0.000 1.400 600 I HN -0.206 nan 8.210 nan 0.000 0.488 601 F N 6.361 126.211 119.950 -0.165 0.000 2.421 601 F HA 0.556 5.083 4.527 0.001 0.000 0.358 601 F C 0.345 176.132 175.800 -0.022 0.000 1.115 601 F CA -0.501 57.451 58.000 -0.079 0.000 1.160 601 F CB 0.653 39.649 39.000 -0.006 0.000 1.123 601 F HN 0.559 nan 8.300 nan 0.000 0.508 602 A N 4.626 127.194 122.820 -0.420 0.000 2.305 602 A HA 0.639 4.959 4.320 0.001 0.000 0.322 602 A C -0.371 176.800 177.584 -0.689 0.000 1.187 602 A CA -0.576 51.294 52.037 -0.279 0.000 0.825 602 A CB 0.583 19.490 19.000 -0.155 0.000 1.164 602 A HN 0.690 nan 8.150 nan 0.000 0.498 603 S N 0.963 116.310 115.700 -0.589 0.000 2.554 603 S HA 0.626 5.097 4.470 0.001 0.000 0.278 603 S C -0.466 174.002 174.600 -0.221 0.000 1.242 603 S CA -0.244 57.587 58.200 -0.615 0.000 1.051 603 S CB 0.602 63.231 63.200 -0.951 0.000 0.986 603 S HN 0.502 nan 8.310 nan 0.000 0.502 604 L N 3.182 124.208 121.223 -0.329 0.000 2.301 604 L HA 0.606 4.947 4.340 0.001 0.000 0.264 604 L C -2.415 174.127 176.870 -0.546 0.000 1.016 604 L CA -2.223 52.361 54.840 -0.427 0.000 0.821 604 L CB 0.821 42.591 42.059 -0.481 0.000 1.346 604 L HN 0.348 nan 8.230 nan 0.000 0.429 605 P HA 0.178 nan 4.420 nan 0.000 0.269 605 P C -0.770 176.380 177.300 -0.251 0.000 1.215 605 P CA 0.035 62.791 63.100 -0.575 0.000 0.780 605 P CB 0.125 31.512 31.700 -0.521 0.000 0.898 606 N N -0.083 118.555 118.700 -0.103 0.000 2.756 606 N HA -0.156 4.584 4.740 0.001 0.000 0.248 606 N C -0.896 174.563 175.510 -0.085 0.000 1.062 606 N CA 0.767 53.776 53.050 -0.068 0.000 0.696 606 N CB -2.242 36.200 38.487 -0.075 0.000 0.946 606 N HN 0.523 nan 8.380 nan 0.000 0.548 607 T N -1.926 112.585 114.554 -0.071 0.000 3.782 607 T HA -0.235 4.116 4.350 0.001 0.000 0.383 607 T C -0.360 174.259 174.700 -0.135 0.000 0.762 607 T CA 0.756 62.810 62.100 -0.077 0.000 2.005 607 T CB -0.898 67.944 68.868 -0.044 0.000 1.765 607 T HN 0.586 nan 8.240 nan 0.000 0.774 608 N N 0.091 118.667 118.700 -0.206 0.000 2.469 608 N HA 0.859 5.600 4.740 0.001 0.000 0.286 608 N C -0.463 174.812 175.510 -0.392 0.000 1.275 608 N CA -0.192 52.683 53.050 -0.292 0.000 0.790 608 N CB 2.454 40.733 38.487 -0.348 0.000 1.446 608 N HN 0.603 nan 8.380 nan 0.000 0.501 609 A N -0.262 122.256 122.820 -0.504 0.000 2.612 609 A HA 0.876 5.197 4.320 0.001 0.000 0.293 609 A C -1.726 175.367 177.584 -0.819 0.000 1.075 609 A CA -0.476 51.118 52.037 -0.739 0.000 0.680 609 A CB 1.530 20.033 19.000 -0.828 0.000 1.279 609 A HN 0.741 nan 8.150 nan 0.000 0.411 610 A N 0.937 123.185 122.820 -0.952 0.000 2.606 610 A HA 0.765 5.086 4.320 0.001 0.000 0.293 610 A C -1.318 175.895 177.584 -0.619 0.000 1.082 610 A CA -0.701 50.837 52.037 -0.830 0.000 0.685 610 A CB 1.253 19.474 19.000 -1.298 0.000 1.284 610 A HN 0.561 nan 8.150 nan 0.000 0.408 611 K N 0.865 121.040 120.400 -0.376 0.000 2.172 611 K HA 0.575 4.896 4.320 0.001 0.000 0.276 611 K C -0.057 176.502 176.600 -0.068 0.000 1.013 611 K CA -0.188 55.987 56.287 -0.187 0.000 0.913 611 K CB 1.528 33.982 32.500 -0.076 0.000 1.055 611 K HN 1.006 nan 8.250 nan 0.000 0.461 612 V N -1.782 118.124 119.914 -0.014 0.000 3.155 612 V HA 0.886 5.006 4.120 0.001 0.000 0.313 612 V C -0.582 175.525 176.094 0.021 0.000 1.162 612 V CA -1.244 61.098 62.300 0.070 0.000 1.048 612 V CB 1.806 33.603 31.823 -0.043 0.000 1.092 612 V HN 0.721 nan 8.190 nan 0.000 0.447 613 A N 0.773 123.522 122.820 -0.118 0.000 2.317 613 A HA 1.039 5.360 4.320 0.001 0.000 0.327 613 A C -0.023 177.526 177.584 -0.058 0.000 1.178 613 A CA -0.078 51.794 52.037 -0.275 0.000 0.817 613 A CB 1.050 19.663 19.000 -0.645 0.000 1.189 613 A HN 2.495 nan 8.150 nan 0.000 0.489 614 A N 0.888 123.748 122.820 0.067 0.000 2.594 614 A HA 0.702 5.022 4.320 0.001 0.000 0.295 614 A C -1.791 176.060 177.584 0.446 0.000 1.071 614 A CA -0.376 51.804 52.037 0.239 0.000 0.685 614 A CB 1.083 20.232 19.000 0.250 0.000 1.285 614 A HN 1.670 nan 8.150 nan 0.000 0.405 615 Y N 0.374 120.846 120.300 0.287 0.000 2.433 615 Y HA 0.574 5.124 4.550 0.001 0.000 0.337 615 Y C -0.800 175.236 175.900 0.228 0.000 1.026 615 Y CA -0.891 57.354 58.100 0.241 0.000 1.037 615 Y CB 1.824 40.358 38.460 0.123 0.000 1.245 615 Y HN 1.155 nan 8.280 nan 0.000 0.443 616 C N 7.504 126.520 119.300 -0.472 0.000 2.408 616 C HA 0.872 5.332 4.460 0.001 0.000 0.321 616 C C -1.167 173.478 174.990 -0.574 0.000 1.245 616 C CA -0.570 58.268 59.018 -0.300 0.000 1.523 616 C CB 0.555 28.240 27.740 -0.093 0.000 2.178 616 C HN 0.996 nan 8.230 nan 0.000 0.488 617 R N 4.885 125.212 120.500 -0.288 0.000 2.561 617 R HA 0.844 5.185 4.340 0.001 0.000 0.297 617 R C -1.804 174.471 176.300 -0.042 0.000 0.969 617 R CA -0.335 55.674 56.100 -0.152 0.000 0.879 617 R CB 0.830 31.114 30.300 -0.026 0.000 1.178 617 R HN 0.826 nan 8.270 nan 0.000 0.445 618 L N 2.912 124.144 121.223 0.016 0.000 2.381 618 L HA 0.873 5.213 4.340 0.001 0.000 0.268 618 L C -0.680 176.296 176.870 0.177 0.000 0.997 618 L CA -1.294 53.592 54.840 0.078 0.000 0.818 618 L CB 2.381 44.550 42.059 0.183 0.000 1.310 618 L HN 0.818 nan 8.230 nan 0.000 0.416 619 A N 2.079 124.992 122.820 0.155 0.000 2.335 619 A HA 0.859 5.180 4.320 0.001 0.000 0.304 619 A C -0.605 177.043 177.584 0.108 0.000 1.118 619 A CA -0.449 51.694 52.037 0.177 0.000 0.757 619 A CB 1.447 20.493 19.000 0.077 0.000 1.188 619 A HN 0.727 nan 8.150 nan 0.000 0.460 620 A N 1.850 124.735 122.820 0.110 0.000 2.288 620 A HA 0.844 5.164 4.320 0.001 0.000 0.320 620 A C 0.009 177.545 177.584 -0.081 0.000 1.217 620 A CA 0.103 52.068 52.037 -0.120 0.000 0.840 620 A CB 0.789 19.526 19.000 -0.438 0.000 1.179 620 A HN 2.305 nan 8.150 nan 0.000 0.504 621 A N 1.583 124.343 122.820 -0.100 0.000 2.402 621 A HA 0.664 4.984 4.320 0.001 0.000 0.291 621 A C 0.731 178.248 177.584 -0.113 0.000 1.051 621 A CA 0.141 52.132 52.037 -0.077 0.000 0.716 621 A CB 0.519 19.491 19.000 -0.047 0.000 1.223 621 A HN 2.698 nan 8.150 nan 0.000 0.425 622 G N 0.933 109.663 108.800 -0.116 0.000 2.168 622 G HA2 0.148 4.109 3.960 0.001 0.000 0.257 622 G HA3 0.148 4.109 3.960 0.001 0.000 0.257 622 G C 1.691 176.417 174.900 -0.289 0.000 0.997 622 G CA 1.407 46.406 45.100 -0.168 0.000 0.708 622 G HN 2.899 nan 8.290 nan 0.000 0.520 623 G N -3.127 105.544 108.800 -0.215 0.000 2.175 623 G HA2 0.002 3.963 3.960 0.001 0.000 0.244 623 G HA3 0.002 3.963 3.960 0.001 0.000 0.244 623 G C 0.334 175.151 174.900 -0.139 0.000 0.982 623 G CA 0.529 45.522 45.100 -0.180 0.000 0.641 623 G HN 1.680 nan 8.290 nan 0.000 0.527 624 V N 0.947 120.751 119.914 -0.185 0.000 2.483 624 V HA 0.700 4.820 4.120 0.001 0.000 0.295 624 V C 0.350 176.302 176.094 -0.238 0.000 1.035 624 V CA -0.815 61.377 62.300 -0.179 0.000 0.896 624 V CB 1.960 33.700 31.823 -0.137 0.000 0.986 624 V HN 0.353 nan 8.190 nan 0.000 0.447 625 V N 3.275 122.956 119.914 -0.390 0.000 2.409 625 V HA 0.555 4.675 4.120 0.001 0.000 0.291 625 V C 0.004 175.869 176.094 -0.381 0.000 1.020 625 V CA -0.223 61.792 62.300 -0.476 0.000 0.848 625 V CB 1.676 32.972 31.823 -0.878 0.000 0.990 625 V HN 0.898 nan 8.190 nan 0.000 0.430 626 S N 2.421 117.990 115.700 -0.218 0.000 2.532 626 S HA 0.963 5.434 4.470 0.001 0.000 0.301 626 S C 0.294 174.751 174.600 -0.238 0.000 1.083 626 S CA -0.165 57.913 58.200 -0.204 0.000 1.025 626 S CB 2.018 65.147 63.200 -0.118 0.000 1.056 626 S HN 1.216 nan 8.310 nan 0.000 0.494 627 G N 0.697 109.231 108.800 -0.444 0.000 2.561 627 G HA2 0.706 4.666 3.960 0.001 0.000 0.310 627 G HA3 0.706 4.666 3.960 0.001 0.000 0.310 627 G C -1.223 173.371 174.900 -0.511 0.000 1.292 627 G CA -0.405 44.435 45.100 -0.433 0.000 0.811 627 G HN 0.852 nan 8.290 nan 0.000 0.482 628 T N -2.394 112.019 114.554 -0.235 0.000 2.903 628 T HA 0.700 5.051 4.350 0.001 0.000 0.299 628 T C -1.369 173.473 174.700 0.237 0.000 1.093 628 T CA -0.617 61.498 62.100 0.025 0.000 1.002 628 T CB 2.130 71.042 68.868 0.073 0.000 1.127 628 T HN 1.067 nan 8.240 nan 0.000 0.488 629 I N 1.016 121.818 120.570 0.387 0.000 2.545 629 I HA 0.626 4.796 4.170 0.001 0.000 0.292 629 I C -0.918 175.389 176.117 0.318 0.000 1.040 629 I CA -0.698 60.837 61.300 0.391 0.000 1.068 629 I CB 2.100 40.392 38.000 0.487 0.000 1.251 629 I HN 0.943 nan 8.210 nan 0.000 0.424 630 Q N 5.810 125.799 119.800 0.315 0.000 2.331 630 Q HA 0.816 5.156 4.340 0.001 0.000 0.272 630 Q C -2.210 173.936 176.000 0.243 0.000 1.062 630 Q CA -0.650 55.305 55.803 0.253 0.000 0.806 630 Q CB 2.263 31.137 28.738 0.227 0.000 1.312 630 Q HN 0.578 nan 8.270 nan 0.000 0.431 631 V N 1.974 122.006 119.914 0.197 0.000 2.888 631 V HA 0.669 4.790 4.120 0.001 0.000 0.309 631 V C -0.793 175.385 176.094 0.139 0.000 1.114 631 V CA -0.586 61.804 62.300 0.149 0.000 0.940 631 V CB 2.297 34.163 31.823 0.072 0.000 1.021 631 V HN 0.859 nan 8.190 nan 0.000 0.426 632 T N 1.840 116.386 114.554 -0.013 0.000 2.900 632 T HA 0.804 5.155 4.350 0.001 0.000 0.303 632 T C -1.061 173.417 174.700 -0.371 0.000 1.142 632 T CA -0.034 61.922 62.100 -0.240 0.000 1.007 632 T CB 1.898 70.726 68.868 -0.067 0.000 1.156 632 T HN 1.017 nan 8.240 nan 0.000 0.490 633 S N 1.346 116.507 115.700 -0.897 0.000 2.636 633 S HA 0.790 5.261 4.470 0.001 0.000 0.268 633 S C -2.164 172.253 174.600 -0.305 0.000 1.159 633 S CA -0.688 57.293 58.200 -0.365 0.000 0.815 633 S CB 0.983 64.083 63.200 -0.167 0.000 1.130 633 S HN 0.838 nan 8.310 nan 0.000 0.471 634 Y N -0.705 119.519 120.300 -0.126 0.000 2.581 634 Y HA 0.845 5.395 4.550 0.001 0.000 0.345 634 Y C 0.815 176.670 175.900 -0.076 0.000 1.036 634 Y CA -0.604 57.467 58.100 -0.049 0.000 1.042 634 Y CB 0.790 39.155 38.460 -0.159 0.000 1.289 634 Y HN 0.638 nan 8.280 nan 0.000 0.471 635 A N 1.527 124.214 122.820 -0.221 0.000 1.986 635 A HA -0.072 4.249 4.320 0.001 0.000 0.220 635 A C 2.080 179.516 177.584 -0.246 0.000 1.171 635 A CA 2.246 53.912 52.037 -0.620 0.000 0.640 635 A CB -1.631 16.999 19.000 -0.616 0.000 0.811 635 A HN 1.276 nan 8.150 nan 0.000 0.451 636 G N -0.920 107.816 108.800 -0.105 0.000 2.462 636 G HA2 -0.219 3.741 3.960 0.001 0.000 0.220 636 G HA3 -0.219 3.741 3.960 0.001 0.000 0.220 636 G C 1.573 176.341 174.900 -0.221 0.000 1.121 636 G CA 0.681 45.734 45.100 -0.077 0.000 0.758 636 G HN 0.476 nan 8.290 nan 0.000 0.559 637 R N -1.352 118.884 120.500 -0.440 0.000 2.297 637 R HA 0.108 4.448 4.340 0.001 0.000 0.197 637 R C 0.169 176.381 176.300 -0.148 0.000 0.943 637 R CA -0.250 55.625 56.100 -0.375 0.000 1.038 637 R CB 0.122 30.066 30.300 -0.593 0.000 0.957 637 R HN 0.384 nan 8.270 nan 0.000 0.484 638 W N 2.810 123.941 121.300 -0.282 0.000 2.551 638 W HA 0.308 4.969 4.660 0.002 0.000 0.330 638 W C -2.248 174.166 176.519 -0.175 0.000 1.063 638 W CA -2.079 55.159 57.345 -0.179 0.000 1.222 638 W CB 1.549 30.970 29.460 -0.064 0.000 1.349 638 W HN -0.156 nan 8.180 nan 0.000 0.536 639 P HA 0.033 nan 4.420 nan 0.000 0.271 639 P C -0.337 176.943 177.300 -0.034 0.000 1.244 639 P CA 0.248 63.246 63.100 -0.170 0.000 0.793 639 P CB 0.796 32.317 31.700 -0.299 0.000 0.984 640 K N 0.366 120.746 120.400 -0.033 0.000 2.981 640 K HA 0.274 4.595 4.320 0.001 0.000 0.213 640 K C -0.090 176.529 176.600 0.033 0.000 1.154 640 K CA -0.365 55.947 56.287 0.042 0.000 1.111 640 K CB -0.185 32.329 32.500 0.023 0.000 0.975 640 K HN 0.338 nan 8.250 nan 0.000 0.462 641 V N -3.339 116.552 119.914 -0.038 0.000 2.715 641 V HA 0.935 5.056 4.120 0.001 0.000 0.310 641 V C 0.455 176.549 176.094 -0.000 0.000 1.054 641 V CA -0.138 62.143 62.300 -0.032 0.000 0.928 641 V CB 1.327 33.099 31.823 -0.085 0.000 1.007 641 V HN 0.526 nan 8.190 nan 0.000 0.437 642 G N 2.332 111.196 108.800 0.107 0.000 2.693 642 G HA2 -0.141 3.820 3.960 0.001 0.000 0.226 642 G HA3 -0.141 3.820 3.960 0.001 0.000 0.226 642 G C -0.589 174.553 174.900 0.404 0.000 1.354 642 G CA 0.165 45.403 45.100 0.230 0.000 0.873 642 G HN 1.678 nan 8.290 nan 0.000 0.562 643 N N -0.347 118.578 118.700 0.375 0.000 2.504 643 N HA 0.487 5.228 4.740 0.001 0.000 0.280 643 N C 1.385 176.930 175.510 0.059 0.000 1.052 643 N CA 0.409 53.571 53.050 0.186 0.000 0.887 643 N CB 1.689 40.232 38.487 0.094 0.000 1.323 643 N HN 1.096 nan 8.380 nan 0.000 0.509 644 S N 1.883 117.346 115.700 -0.395 0.000 2.402 644 S HA -0.093 4.378 4.470 0.001 0.000 0.229 644 S C 1.663 176.115 174.600 -0.246 0.000 1.021 644 S CA 1.035 58.838 58.200 -0.661 0.000 0.974 644 S CB -0.274 62.190 63.200 -1.228 0.000 0.800 644 S HN 0.253 nan 8.310 nan 0.000 0.484 645 V N 2.904 122.718 119.914 -0.166 0.000 2.358 645 V HA -0.129 3.991 4.120 0.001 0.000 0.246 645 V C 3.145 179.211 176.094 -0.046 0.000 1.047 645 V CA 2.067 64.310 62.300 -0.095 0.000 1.035 645 V CB -1.485 30.297 31.823 -0.069 0.000 0.658 645 V HN 0.871 nan 8.190 nan 0.000 0.452 646 T N -2.830 111.715 114.554 -0.014 0.000 3.035 646 T HA -0.059 4.292 4.350 0.001 0.000 0.259 646 T C 1.297 176.018 174.700 0.034 0.000 1.078 646 T CA 1.078 63.185 62.100 0.013 0.000 1.132 646 T CB -0.164 68.720 68.868 0.027 0.000 0.900 646 T HN 0.404 nan 8.240 nan 0.000 0.480 647 D N 1.271 121.710 120.400 0.065 0.000 2.366 647 D HA 0.356 4.997 4.640 0.001 0.000 0.205 647 D C 1.275 177.639 176.300 0.107 0.000 1.022 647 D CA 0.931 54.998 54.000 0.112 0.000 0.868 647 D CB 0.110 41.034 40.800 0.207 0.000 0.953 647 D HN 0.712 nan 8.370 nan 0.000 0.514 648 G N 0.809 109.643 108.800 0.057 0.000 2.712 648 G HA2 -0.213 3.748 3.960 0.001 0.000 0.686 648 G HA3 -0.213 3.748 3.960 0.001 0.000 0.686 648 G C -0.531 174.439 174.900 0.118 0.000 1.321 648 G CA -0.784 44.335 45.100 0.032 0.000 0.813 648 G HN 0.167 nan 8.290 nan 0.000 0.599 649 I N 1.490 122.074 120.570 0.024 0.000 2.291 649 I HA 0.327 4.497 4.170 0.001 0.000 0.292 649 I C 0.659 176.911 176.117 0.224 0.000 1.064 649 I CA -0.086 61.298 61.300 0.141 0.000 1.269 649 I CB 0.916 38.727 38.000 -0.315 0.000 1.418 649 I HN 0.291 nan 8.210 nan 0.000 0.485 650 K N 7.543 128.166 120.400 0.372 0.000 2.270 650 K HA 0.750 5.071 4.320 0.001 0.000 0.255 650 K C -1.109 175.729 176.600 0.396 0.000 0.936 650 K CA -0.595 55.838 56.287 0.243 0.000 0.809 650 K CB 2.142 34.721 32.500 0.130 0.000 1.131 650 K HN 0.462 nan 8.250 nan 0.000 0.427 651 F N -0.784 119.371 119.950 0.342 0.000 2.770 651 F HA 0.733 5.261 4.527 0.001 0.000 0.313 651 F C -1.792 174.274 175.800 0.443 0.000 1.154 651 F CA -1.292 56.883 58.000 0.292 0.000 0.923 651 F CB 0.963 40.128 39.000 0.275 0.000 1.301 651 F HN 0.449 nan 8.300 nan 0.000 0.449 652 A N 1.840 124.955 122.820 0.492 0.000 2.454 652 A HA 0.926 5.247 4.320 0.001 0.000 0.302 652 A C -1.134 176.688 177.584 0.397 0.000 1.079 652 A CA -0.726 51.469 52.037 0.263 0.000 0.731 652 A CB 1.650 20.564 19.000 -0.143 0.000 1.299 652 A HN 1.412 nan 8.150 nan 0.000 0.413 653 I N -1.426 119.355 120.570 0.352 0.000 2.934 653 I HA 0.879 5.050 4.170 0.001 0.000 0.306 653 I C -1.385 174.861 176.117 0.214 0.000 1.110 653 I CA -1.208 60.348 61.300 0.426 0.000 1.019 653 I CB 2.176 40.409 38.000 0.389 0.000 1.227 653 I HN 0.279 nan 8.210 nan 0.000 0.434 654 V N 4.269 124.312 119.914 0.214 0.000 2.448 654 V HA 0.400 4.520 4.120 0.001 0.000 0.295 654 V C -0.085 176.239 176.094 0.383 0.000 1.025 654 V CA -0.662 61.689 62.300 0.085 0.000 0.859 654 V CB 1.827 33.499 31.823 -0.252 0.000 0.988 654 V HN 0.550 nan 8.190 nan 0.000 0.431 655 V N 4.536 124.604 119.914 0.256 0.000 2.407 655 V HA 0.423 4.544 4.120 0.001 0.000 0.278 655 V C 0.402 176.529 176.094 0.056 0.000 1.037 655 V CA -0.175 62.243 62.300 0.197 0.000 0.900 655 V CB 1.941 33.800 31.823 0.060 0.000 0.983 655 V HN 1.008 nan 8.190 nan 0.000 0.459 656 S N 4.604 120.328 115.700 0.040 0.000 2.080 656 S HA 0.372 4.843 4.470 0.001 0.000 0.162 656 S C -2.096 172.475 174.600 -0.049 0.000 1.618 656 S CA -1.274 56.936 58.200 0.016 0.000 1.200 656 S CB 1.117 64.379 63.200 0.103 0.000 1.135 656 S HN 0.490 nan 8.310 nan 0.000 0.455 657 P HA -0.091 nan 4.420 nan 0.000 0.216 657 P C -1.525 175.716 177.300 -0.099 0.000 1.154 657 P CA 1.480 64.417 63.100 -0.272 0.000 0.865 657 P CB -0.956 30.538 31.700 -0.344 0.000 0.789 658 P HA 0.046 nan 4.420 nan 0.000 0.255 658 P C 1.155 178.437 177.300 -0.030 0.000 1.301 658 P CA 0.471 63.502 63.100 -0.115 0.000 0.817 658 P CB -0.961 30.686 31.700 -0.089 0.000 1.259 659 M N -0.483 119.124 119.600 0.011 0.000 2.435 659 M HA -0.124 4.356 4.480 0.001 0.000 0.262 659 M C 1.080 177.395 176.300 0.025 0.000 1.065 659 M CA 1.948 57.270 55.300 0.037 0.000 1.076 659 M CB -1.082 31.566 32.600 0.080 0.000 1.403 659 M HN -0.181 nan 8.290 nan 0.000 0.454 660 D N 2.237 122.641 120.400 0.007 0.000 2.269 660 D HA -0.193 4.448 4.640 0.001 0.000 0.208 660 D C 1.546 177.842 176.300 -0.007 0.000 0.963 660 D CA 1.525 55.523 54.000 -0.003 0.000 0.864 660 D CB -0.402 40.389 40.800 -0.015 0.000 0.936 660 D HN 0.787 nan 8.370 nan 0.000 0.505 661 K N -1.005 119.388 120.400 -0.011 0.000 2.440 661 K HA 0.121 4.442 4.320 0.001 0.000 0.207 661 K C -0.079 176.540 176.600 0.030 0.000 1.112 661 K CA -0.264 56.027 56.287 0.006 0.000 1.036 661 K CB 0.737 33.237 32.500 -0.001 0.000 0.935 661 K HN -0.157 nan 8.250 nan 0.000 0.564 662 D N 1.782 122.200 120.400 0.030 0.000 2.846 662 D HA 0.196 4.837 4.640 0.001 0.000 0.279 662 D C -2.034 174.284 176.300 0.031 0.000 1.222 662 D CA -2.009 52.014 54.000 0.039 0.000 0.769 662 D CB 1.428 42.266 40.800 0.065 0.000 1.299 662 D HN -0.121 nan 8.370 nan 0.000 0.537 663 P HA -0.131 nan 4.420 nan 0.000 0.218 663 P C 1.181 178.498 177.300 0.028 0.000 1.148 663 P CA 0.728 63.846 63.100 0.030 0.000 0.822 663 P CB 0.322 32.036 31.700 0.025 0.000 0.784 664 R N 0.236 120.747 120.500 0.018 0.000 2.280 664 R HA 0.005 4.346 4.340 0.001 0.000 0.207 664 R C 2.353 178.652 176.300 -0.001 0.000 1.043 664 R CA 1.159 57.264 56.100 0.008 0.000 1.006 664 R CB -0.675 29.627 30.300 0.003 0.000 0.885 664 R HN 0.321 nan 8.270 nan 0.000 0.467 665 S N 0.745 116.450 115.700 0.008 0.000 2.500 665 S HA -0.115 4.356 4.470 0.001 0.000 0.239 665 S C 1.166 175.771 174.600 0.008 0.000 0.989 665 S CA 0.584 58.781 58.200 -0.004 0.000 0.951 665 S CB -0.237 62.971 63.200 0.013 0.000 0.759 665 S HN 0.141 nan 8.310 nan 0.000 0.523 666 N N 1.800 120.528 118.700 0.046 0.000 3.193 666 N HA 0.190 4.931 4.740 0.001 0.000 0.312 666 N C 0.692 176.236 175.510 0.057 0.000 1.261 666 N CA -0.141 52.976 53.050 0.112 0.000 1.208 666 N CB -0.800 37.768 38.487 0.134 0.000 1.471 666 N HN 0.484 nan 8.380 nan 0.000 0.548 667 L N -0.759 120.450 121.223 -0.024 0.000 2.131 667 L HA -0.089 4.251 4.340 0.001 0.000 0.210 667 L C 1.492 178.462 176.870 0.166 0.000 1.092 667 L CA 0.839 55.637 54.840 -0.070 0.000 0.759 667 L CB -0.142 41.562 42.059 -0.592 0.000 0.903 667 L HN 0.270 nan 8.230 nan 0.000 0.435 668 S N -1.289 114.484 115.700 0.121 0.000 2.556 668 S HA 0.046 4.517 4.470 0.001 0.000 0.216 668 S C 0.402 174.901 174.600 -0.168 0.000 0.970 668 S CA -0.177 58.071 58.200 0.080 0.000 0.912 668 S CB 0.199 63.322 63.200 -0.129 0.000 0.790 668 S HN 0.386 nan 8.310 nan 0.000 0.504 669 Q N -0.377 119.385 119.800 -0.062 0.000 2.478 669 Q HA -0.181 4.159 4.340 0.001 0.000 0.286 669 Q C -1.139 174.843 176.000 -0.029 0.000 1.299 669 Q CA 0.221 56.016 55.803 -0.013 0.000 0.826 669 Q CB -2.043 26.697 28.738 0.003 0.000 1.199 669 Q HN 0.601 nan 8.270 nan 0.000 0.451 670 W N 0.544 121.900 121.300 0.094 0.000 2.293 670 W HA -0.004 4.657 4.660 0.001 0.000 0.342 670 W C 1.502 178.050 176.519 0.048 0.000 1.274 670 W CA -0.042 57.347 57.345 0.073 0.000 1.290 670 W CB 0.213 29.711 29.460 0.064 0.000 1.176 670 W HN 0.293 nan 8.180 nan 0.000 0.570 671 L N 2.843 124.230 121.223 0.274 0.000 2.395 671 L HA 0.232 4.573 4.340 0.001 0.000 0.218 671 L C 1.266 178.214 176.870 0.129 0.000 1.130 671 L CA 0.760 55.695 54.840 0.158 0.000 0.826 671 L CB -0.879 41.255 42.059 0.124 0.000 0.941 671 L HN 0.670 nan 8.230 nan 0.000 0.451 672 G N -1.116 107.774 108.800 0.149 0.000 2.313 672 G HA2 0.578 4.538 3.960 0.001 0.000 0.296 672 G HA3 0.578 4.538 3.960 0.001 0.000 0.296 672 G C -2.190 172.664 174.900 -0.077 0.000 1.356 672 G CA -0.001 45.120 45.100 0.036 0.000 0.833 672 G HN 0.062 nan 8.290 nan 0.000 0.552 673 A N -0.930 121.756 122.820 -0.224 0.000 2.587 673 A HA 0.954 5.275 4.320 0.001 0.000 0.293 673 A C -0.568 176.670 177.584 -0.578 0.000 1.087 673 A CA -0.326 51.387 52.037 -0.540 0.000 0.692 673 A CB 1.833 20.393 19.000 -0.733 0.000 1.291 673 A HN 1.330 nan 8.150 nan 0.000 0.407 674 T N 0.804 114.828 114.554 -0.884 0.000 2.848 674 T HA 0.586 4.937 4.350 0.001 0.000 0.285 674 T C -0.993 173.349 174.700 -0.596 0.000 0.995 674 T CA -0.363 61.333 62.100 -0.673 0.000 0.970 674 T CB 1.381 69.717 68.868 -0.887 0.000 0.976 674 T HN 0.622 nan 8.240 nan 0.000 0.441 675 V N 3.965 123.717 119.914 -0.269 0.000 2.448 675 V HA 0.639 4.759 4.120 0.001 0.000 0.295 675 V C -0.989 175.153 176.094 0.079 0.000 1.025 675 V CA -0.872 61.373 62.300 -0.091 0.000 0.859 675 V CB 1.485 33.307 31.823 -0.001 0.000 0.988 675 V HN 0.862 nan 8.190 nan 0.000 0.431 676 F N 7.283 127.238 119.950 0.007 0.000 2.520 676 F HA 0.753 5.281 4.527 0.001 0.000 0.322 676 F C -2.487 173.367 175.800 0.090 0.000 1.103 676 F CA -2.566 55.459 58.000 0.043 0.000 0.926 676 F CB 2.597 41.623 39.000 0.044 0.000 1.154 676 F HN 0.331 nan 8.300 nan 0.000 0.453 677 P HA 0.159 nan 4.420 nan 0.000 0.269 677 P C -1.121 175.948 177.300 -0.384 0.000 1.209 677 P CA -0.153 62.275 63.100 -1.121 0.000 0.776 677 P CB 0.537 31.794 31.700 -0.739 0.000 0.876 678 A N 2.598 125.270 122.820 -0.246 0.000 2.546 678 A HA 0.391 4.712 4.320 0.001 0.000 0.243 678 A C 1.576 179.112 177.584 -0.080 0.000 1.063 678 A CA 0.900 52.890 52.037 -0.077 0.000 0.757 678 A CB -1.452 17.538 19.000 -0.018 0.000 0.991 678 A HN 0.883 nan 8.150 nan 0.000 0.503 679 G N 0.807 109.579 108.800 -0.046 0.000 2.217 679 G HA2 0.133 4.094 3.960 0.001 0.000 0.246 679 G HA3 0.133 4.094 3.960 0.001 0.000 0.246 679 G C 0.687 175.567 174.900 -0.033 0.000 0.990 679 G CA 0.497 45.574 45.100 -0.038 0.000 0.627 679 G HN 2.269 nan 8.290 nan 0.000 0.522 680 A N 0.317 123.117 122.820 -0.033 0.000 2.483 680 A HA 0.578 4.899 4.320 0.001 0.000 0.238 680 A C 0.907 178.506 177.584 0.026 0.000 1.070 680 A CA 1.438 53.473 52.037 -0.004 0.000 0.770 680 A CB 0.235 19.245 19.000 0.017 0.000 1.008 680 A HN 1.407 nan 8.150 nan 0.000 0.497 681 T N 0.864 115.420 114.554 0.004 0.000 2.888 681 T HA 0.248 4.599 4.350 0.001 0.000 0.301 681 T C 1.691 176.403 174.700 0.020 0.000 1.001 681 T CA 0.477 62.560 62.100 -0.029 0.000 1.147 681 T CB 0.058 68.878 68.868 -0.081 0.000 0.931 681 T HN 1.019 nan 8.240 nan 0.000 0.541 682 T N 2.859 117.411 114.554 -0.004 0.000 3.051 682 T HA 0.001 4.351 4.350 0.001 0.000 0.269 682 T C 2.177 176.814 174.700 -0.105 0.000 1.127 682 T CA 0.793 62.942 62.100 0.081 0.000 1.107 682 T CB -0.361 68.507 68.868 0.001 0.000 0.898 682 T HN 0.667 nan 8.240 nan 0.000 0.517 683 A N 1.882 124.488 122.820 -0.356 0.000 1.978 683 A HA 0.087 4.408 4.320 0.001 0.000 0.220 683 A C 2.327 179.708 177.584 -0.339 0.000 1.170 683 A CA 1.219 52.894 52.037 -0.602 0.000 0.636 683 A CB -0.923 17.664 19.000 -0.688 0.000 0.810 683 A HN 0.593 nan 8.150 nan 0.000 0.448 684 L N -2.118 118.958 121.223 -0.246 0.000 2.187 684 L HA -0.188 4.153 4.340 0.001 0.000 0.213 684 L C 1.831 178.367 176.870 -0.557 0.000 1.100 684 L CA 1.151 55.759 54.840 -0.387 0.000 0.765 684 L CB -0.444 41.247 42.059 -0.615 0.000 0.904 684 L HN 0.461 nan 8.230 nan 0.000 0.437 685 F N -1.454 118.478 119.950 -0.030 0.000 2.749 685 F HA 0.126 4.654 4.527 0.001 0.000 0.300 685 F C 1.496 177.364 175.800 0.112 0.000 1.103 685 F CA -0.279 57.722 58.000 0.002 0.000 1.342 685 F CB -0.142 38.700 39.000 -0.262 0.000 1.098 685 F HN -0.200 nan 8.300 nan 0.000 0.586 686 S N 1.975 117.771 115.700 0.160 0.000 2.564 686 S HA 0.179 4.650 4.470 0.001 0.000 0.278 686 S C -2.297 172.571 174.600 0.447 0.000 1.333 686 S CA -1.042 57.297 58.200 0.233 0.000 1.048 686 S CB 0.483 63.789 63.200 0.176 0.000 0.900 686 S HN -0.175 nan 8.310 nan 0.000 0.505 687 P HA -0.061 nan 4.420 nan 0.000 0.264 687 P C 0.143 177.596 177.300 0.254 0.000 1.183 687 P CA -0.034 63.249 63.100 0.305 0.000 0.763 687 P CB 0.251 32.019 31.700 0.112 0.000 0.807 688 N N 5.486 124.281 118.700 0.159 0.000 2.219 688 N HA -0.105 4.636 4.740 0.001 0.000 0.263 688 N C -1.188 174.180 175.510 -0.236 0.000 1.269 688 N CA -0.640 52.339 53.050 -0.117 0.000 0.831 688 N CB 0.508 38.996 38.487 0.002 0.000 1.059 688 N HN 0.249 nan 8.380 nan 0.000 0.475 689 P HA -0.128 nan 4.420 nan 0.000 0.217 689 P C 0.730 177.792 177.300 -0.397 0.000 1.151 689 P CA 1.482 64.284 63.100 -0.497 0.000 0.828 689 P CB -0.050 31.197 31.700 -0.756 0.000 0.788 690 Y N 0.663 120.831 120.300 -0.220 0.000 2.220 690 Y HA 0.016 4.566 4.550 0.001 0.000 0.291 690 Y C 2.996 178.844 175.900 -0.086 0.000 1.129 690 Y CA 1.642 59.659 58.100 -0.139 0.000 1.161 690 Y CB -1.742 36.631 38.460 -0.146 0.000 0.997 690 Y HN -0.037 nan 8.280 nan 0.000 0.522 691 G N -0.990 107.862 108.800 0.086 0.000 2.422 691 G HA2 -0.225 3.736 3.960 0.001 0.000 0.218 691 G HA3 -0.225 3.736 3.960 0.001 0.000 0.218 691 G C 1.762 176.680 174.900 0.030 0.000 1.146 691 G CA 1.330 46.468 45.100 0.063 0.000 0.769 691 G HN 0.378 nan 8.290 nan 0.000 0.547 692 S N -0.182 115.518 115.700 -0.000 0.000 2.461 692 S HA 0.130 4.601 4.470 0.001 0.000 0.228 692 S C 0.795 175.382 174.600 -0.022 0.000 1.005 692 S CA -0.454 57.741 58.200 -0.008 0.000 0.942 692 S CB -0.049 63.144 63.200 -0.010 0.000 0.776 692 S HN 0.201 nan 8.310 nan 0.000 0.514 693 L N 3.539 124.743 121.223 -0.032 0.000 2.601 693 L HA 0.036 4.377 4.340 0.001 0.000 0.277 693 L C 0.506 177.366 176.870 -0.017 0.000 1.219 693 L CA 0.557 55.378 54.840 -0.031 0.000 0.915 693 L CB -0.449 41.595 42.059 -0.026 0.000 1.160 693 L HN 0.203 nan 8.230 nan 0.000 0.494 694 N N 1.106 119.793 118.700 -0.022 0.000 2.857 694 N HA -0.250 4.491 4.740 0.001 0.000 0.242 694 N C 0.909 176.405 175.510 -0.023 0.000 0.983 694 N CA 1.500 54.538 53.050 -0.020 0.000 0.934 694 N CB -1.295 37.183 38.487 -0.015 0.000 1.115 694 N HN 0.892 nan 8.380 nan 0.000 0.593 695 T N -2.880 111.661 114.554 -0.021 0.000 3.004 695 T HA 0.372 4.722 4.350 0.001 0.000 0.266 695 T C 0.652 175.336 174.700 -0.028 0.000 0.986 695 T CA -0.291 61.794 62.100 -0.025 0.000 0.902 695 T CB 0.724 69.584 68.868 -0.014 0.000 1.118 695 T HN 0.283 nan 8.240 nan 0.000 0.522 696 I N 2.941 123.495 120.570 -0.027 0.000 2.575 696 I HA 0.316 4.487 4.170 0.001 0.000 0.285 696 I C -0.517 175.573 176.117 -0.045 0.000 1.085 696 I CA -0.180 61.101 61.300 -0.031 0.000 1.403 696 I CB 1.273 39.257 38.000 -0.026 0.000 1.409 696 I HN 0.077 nan 8.210 nan 0.000 0.557 697 T N 5.272 119.788 114.554 -0.063 0.000 2.771 697 T HA 0.204 4.555 4.350 0.001 0.000 0.291 697 T C -0.162 174.496 174.700 -0.070 0.000 0.954 697 T CA -0.311 61.737 62.100 -0.087 0.000 1.045 697 T CB 0.638 69.408 68.868 -0.163 0.000 0.917 697 T HN 0.581 nan 8.240 nan 0.000 0.484 698 T N 5.139 119.662 114.554 -0.052 0.000 2.749 698 T HA 0.351 4.701 4.350 0.001 0.000 0.295 698 T C 0.515 175.201 174.700 -0.023 0.000 0.936 698 T CA -0.468 61.612 62.100 -0.033 0.000 1.060 698 T CB 0.009 68.865 68.868 -0.021 0.000 0.904 698 T HN 0.324 nan 8.240 nan 0.000 0.500 699 L N 5.523 126.741 121.223 -0.009 0.000 2.395 699 L HA 0.339 4.680 4.340 0.001 0.000 0.269 699 L C -1.900 175.025 176.870 0.092 0.000 1.133 699 L CA -2.270 52.600 54.840 0.050 0.000 0.812 699 L CB -0.059 42.042 42.059 0.070 0.000 1.125 699 L HN 0.331 nan 8.230 nan 0.000 0.452 700 P HA 0.013 nan 4.420 nan 0.000 0.265 700 P C 0.194 177.596 177.300 0.169 0.000 1.187 700 P CA 0.227 63.413 63.100 0.145 0.000 0.766 700 P CB 0.711 32.514 31.700 0.171 0.000 0.820 701 S N 2.572 118.339 115.700 0.112 0.000 2.353 701 S HA -0.161 4.310 4.470 0.001 0.000 0.222 701 S C 1.174 175.849 174.600 0.125 0.000 1.035 701 S CA 0.516 58.771 58.200 0.092 0.000 1.025 701 S CB -0.687 62.548 63.200 0.058 0.000 0.902 701 S HN 0.594 nan 8.310 nan 0.000 0.440 702 I N 2.382 123.029 120.570 0.128 0.000 3.022 702 I HA -0.060 4.110 4.170 0.001 0.000 0.290 702 I C 1.004 177.268 176.117 0.245 0.000 1.212 702 I CA -0.293 61.084 61.300 0.128 0.000 1.377 702 I CB 0.282 38.334 38.000 0.087 0.000 1.417 702 I HN 0.191 nan 8.210 nan 0.000 0.540 703 A N 4.988 127.928 122.820 0.200 0.000 2.263 703 A HA -0.031 4.289 4.320 0.001 0.000 0.205 703 A C 1.449 179.145 177.584 0.187 0.000 1.226 703 A CA 1.006 53.222 52.037 0.299 0.000 0.810 703 A CB -0.720 18.329 19.000 0.081 0.000 0.784 703 A HN 0.929 nan 8.150 nan 0.000 0.486 704 S N -2.024 113.701 115.700 0.042 0.000 2.941 704 S HA 0.369 4.840 4.470 0.001 0.000 0.251 704 S C -0.423 174.188 174.600 0.018 0.000 1.029 704 S CA 0.143 58.291 58.200 -0.087 0.000 1.062 704 S CB 0.138 63.291 63.200 -0.078 0.000 0.977 704 S HN 0.229 nan 8.310 nan 0.000 0.552 705 D N 1.337 121.687 120.400 -0.084 0.000 3.784 705 D HA 0.153 4.794 4.640 0.001 0.000 0.261 705 D C -0.274 176.037 176.300 0.018 0.000 1.391 705 D CA -0.331 53.620 54.000 -0.082 0.000 0.797 705 D CB -0.327 40.480 40.800 0.012 0.000 1.391 705 D HN 0.561 nan 8.370 nan 0.000 0.734 706 W N 0.878 122.313 121.300 0.224 0.000 2.926 706 W HA 0.361 5.021 4.660 0.001 0.000 0.419 706 W C -0.314 176.373 176.519 0.280 0.000 0.993 706 W CA -0.890 56.579 57.345 0.207 0.000 2.025 706 W CB -1.021 28.547 29.460 0.181 0.000 1.152 706 W HN 0.060 nan 8.180 nan 0.000 0.659 707 Y N 2.760 123.159 120.300 0.165 0.000 2.620 707 Y HA 0.210 4.760 4.550 0.001 0.000 0.330 707 Y C -0.267 175.780 175.900 0.244 0.000 1.186 707 Y CA 0.666 58.916 58.100 0.248 0.000 1.467 707 Y CB 0.781 39.278 38.460 0.061 0.000 1.262 707 Y HN -0.147 nan 8.280 nan 0.000 0.550 708 V N 9.124 128.804 119.914 -0.391 0.000 2.443 708 V HA 0.311 4.431 4.120 0.001 0.000 0.293 708 V C -2.229 173.561 176.094 -0.507 0.000 1.021 708 V CA -2.103 59.995 62.300 -0.338 0.000 0.848 708 V CB 1.544 33.132 31.823 -0.392 0.000 0.998 708 V HN 0.719 nan 8.190 nan 0.000 0.424 709 P HA 0.145 nan 4.420 nan 0.000 0.267 709 P C 0.906 178.184 177.300 -0.038 0.000 1.200 709 P CA 0.045 63.158 63.100 0.021 0.000 0.772 709 P CB 0.795 32.587 31.700 0.153 0.000 0.855 710 E N 1.004 121.204 120.200 0.000 0.000 2.147 710 E HA -0.229 4.121 4.350 0.001 0.000 0.199 710 E C 1.735 178.416 176.600 0.135 0.000 1.005 710 E CA 1.999 58.410 56.400 0.019 0.000 0.810 710 E CB -0.271 29.412 29.700 -0.030 0.000 0.736 710 E HN 0.562 nan 8.360 nan 0.000 0.460 711 S N 0.691 116.448 115.700 0.095 0.000 2.447 711 S HA -0.063 4.408 4.470 0.001 0.000 0.233 711 S C 1.435 176.064 174.600 0.048 0.000 1.006 711 S CA 0.787 59.037 58.200 0.084 0.000 0.957 711 S CB 0.010 63.249 63.200 0.066 0.000 0.773 711 S HN 0.160 nan 8.310 nan 0.000 0.507 712 N N 0.820 119.533 118.700 0.023 0.000 2.254 712 N HA 0.325 5.066 4.740 0.001 0.000 0.190 712 N C -0.085 175.398 175.510 -0.045 0.000 1.107 712 N CA -0.009 53.034 53.050 -0.011 0.000 0.869 712 N CB -0.040 38.438 38.487 -0.014 0.000 0.983 712 N HN 0.422 nan 8.380 nan 0.000 0.487 713 L N 0.864 122.066 121.223 -0.035 0.000 2.453 713 L HA 0.038 4.378 4.340 0.001 0.000 0.272 713 L C 1.753 178.605 176.870 -0.029 0.000 1.182 713 L CA -0.345 54.463 54.840 -0.054 0.000 0.858 713 L CB 1.039 43.124 42.059 0.045 0.000 1.120 713 L HN -0.151 nan 8.230 nan 0.000 0.474 714 V N 1.125 121.004 119.914 -0.059 0.000 2.261 714 V HA -0.127 3.994 4.120 0.001 0.000 0.246 714 V C 0.992 177.034 176.094 -0.087 0.000 1.047 714 V CA 2.096 64.359 62.300 -0.062 0.000 1.015 714 V CB -0.537 31.253 31.823 -0.055 0.000 0.642 714 V HN 1.007 nan 8.190 nan 0.000 0.446 715 T N -1.637 112.870 114.554 -0.078 0.000 2.843 715 T HA 0.685 5.036 4.350 0.001 0.000 0.302 715 T C -1.099 173.581 174.700 -0.034 0.000 1.232 715 T CA -0.543 61.473 62.100 -0.140 0.000 1.009 715 T CB 2.579 71.393 68.868 -0.090 0.000 1.254 715 T HN 0.422 nan 8.240 nan 0.000 0.504 716 Y N -2.203 118.079 120.300 -0.029 0.000 2.750 716 Y HA 0.792 5.342 4.550 0.001 0.000 0.335 716 Y C -1.144 174.751 175.900 -0.008 0.000 1.252 716 Y CA -1.319 56.764 58.100 -0.029 0.000 1.064 716 Y CB 0.633 39.066 38.460 -0.045 0.000 1.321 716 Y HN 0.758 nan 8.280 nan 0.000 0.451 717 T N 1.777 116.526 114.554 0.325 0.000 2.856 717 T HA 0.495 4.846 4.350 0.001 0.000 0.283 717 T C -1.357 173.474 174.700 0.218 0.000 1.008 717 T CA -0.916 61.328 62.100 0.240 0.000 0.997 717 T CB 1.449 70.415 68.868 0.163 0.000 0.992 717 T HN 0.683 nan 8.240 nan 0.000 0.454 718 K N 2.961 123.471 120.400 0.183 0.000 2.323 718 K HA 0.611 4.932 4.320 0.001 0.000 0.259 718 K C -1.313 175.276 176.600 -0.019 0.000 0.947 718 K CA -0.678 55.615 56.287 0.010 0.000 0.819 718 K CB 0.628 33.144 32.500 0.027 0.000 1.109 718 K HN 0.394 nan 8.250 nan 0.000 0.429 719 I N 3.758 124.287 120.570 -0.068 0.000 2.412 719 I HA 0.253 4.424 4.170 0.001 0.000 0.296 719 I C -0.074 176.022 176.117 -0.035 0.000 0.987 719 I CA -0.566 60.755 61.300 0.035 0.000 1.180 719 I CB 1.456 39.527 38.000 0.118 0.000 1.340 719 I HN 0.516 nan 8.210 nan 0.000 0.455 720 H N 6.199 125.367 119.070 0.164 0.000 2.467 720 H HA 0.575 5.132 4.556 0.002 0.000 0.326 720 H C -0.776 174.684 175.328 0.220 0.000 1.094 720 H CA -0.248 55.864 56.048 0.107 0.000 1.253 720 H CB 1.462 31.247 29.762 0.037 0.000 1.439 720 H HN 0.548 nan 8.280 nan 0.000 0.479 721 F N -0.166 119.863 119.950 0.131 0.000 2.869 721 F HA 0.575 5.102 4.527 0.001 0.000 0.325 721 F C -1.215 174.642 175.800 0.096 0.000 1.184 721 F CA -1.368 56.698 58.000 0.110 0.000 0.951 721 F CB 1.721 40.786 39.000 0.109 0.000 1.421 721 F HN 0.183 nan 8.300 nan 0.000 0.501 722 K N 2.420 122.978 120.400 0.263 0.000 2.507 722 K HA 0.521 4.841 4.320 0.001 0.000 0.252 722 K C -3.172 173.627 176.600 0.332 0.000 0.943 722 K CA -1.899 54.458 56.287 0.117 0.000 0.808 722 K CB 2.174 34.725 32.500 0.085 0.000 1.142 722 K HN 0.516 nan 8.250 nan 0.000 0.426 723 P HA 0.192 nan 4.420 nan 0.000 0.281 723 P C -0.668 176.745 177.300 0.189 0.000 1.264 723 P CA -0.378 62.933 63.100 0.351 0.000 0.824 723 P CB 1.700 33.616 31.700 0.361 0.000 1.092 724 T N -1.542 113.119 114.554 0.179 0.000 2.919 724 T HA 0.764 5.114 4.350 0.001 0.000 0.282 724 T C -0.174 174.601 174.700 0.124 0.000 1.020 724 T CA -0.159 62.013 62.100 0.120 0.000 0.994 724 T CB 0.725 69.651 68.868 0.097 0.000 1.180 724 T HN 0.760 nan 8.240 nan 0.000 0.566 725 G N 0.259 109.110 108.800 0.085 0.000 2.323 725 G HA2 0.378 4.338 3.960 0.001 0.000 0.291 725 G HA3 0.378 4.338 3.960 0.001 0.000 0.291 725 G C -1.040 173.893 174.900 0.056 0.000 1.278 725 G CA -0.538 44.610 45.100 0.080 0.000 0.860 725 G HN 0.768 nan 8.290 nan 0.000 0.504 726 S N 0.121 115.857 115.700 0.060 0.000 2.552 726 S HA 0.083 4.554 4.470 0.001 0.000 0.289 726 S C 1.445 176.066 174.600 0.036 0.000 1.304 726 S CA 0.274 58.503 58.200 0.049 0.000 1.063 726 S CB 1.502 64.743 63.200 0.068 0.000 0.848 726 S HN 0.654 nan 8.310 nan 0.000 0.499 727 Q N 1.972 121.787 119.800 0.025 0.000 2.135 727 Q HA -0.256 4.084 4.340 0.001 0.000 0.204 727 Q C 2.248 178.255 176.000 0.013 0.000 0.981 727 Q CA 1.740 57.553 55.803 0.017 0.000 0.856 727 Q CB -0.120 28.626 28.738 0.013 0.000 0.902 727 Q HN 0.904 nan 8.270 nan 0.000 0.425 728 Q N -0.399 119.411 119.800 0.016 0.000 2.364 728 Q HA -0.122 4.219 4.340 0.001 0.000 0.207 728 Q C 1.721 177.726 176.000 0.009 0.000 0.970 728 Q CA 0.823 56.633 55.803 0.011 0.000 0.888 728 Q CB -0.192 28.553 28.738 0.012 0.000 0.951 728 Q HN 0.421 nan 8.270 nan 0.000 0.469 729 L N 0.047 121.279 121.223 0.015 0.000 2.291 729 L HA -0.082 4.258 4.340 0.001 0.000 0.214 729 L C 0.519 177.370 176.870 -0.031 0.000 1.120 729 L CA 0.308 55.144 54.840 -0.006 0.000 0.799 729 L CB -0.308 41.746 42.059 -0.008 0.000 0.925 729 L HN 0.300 nan 8.230 nan 0.000 0.446 730 Q N 0.429 120.219 119.800 -0.017 0.000 2.434 730 Q HA -0.199 4.142 4.340 0.001 0.000 0.299 730 Q C -0.217 175.763 176.000 -0.034 0.000 1.286 730 Q CA 0.748 56.539 55.803 -0.020 0.000 0.872 730 Q CB -2.181 26.544 28.738 -0.022 0.000 1.193 730 Q HN 0.458 nan 8.270 nan 0.000 0.466 731 L N -0.471 120.732 121.223 -0.034 0.000 2.499 731 L HA 0.058 4.399 4.340 0.001 0.000 0.273 731 L C 1.422 178.272 176.870 -0.033 0.000 1.195 731 L CA 0.868 55.680 54.840 -0.047 0.000 0.882 731 L CB 0.568 42.607 42.059 -0.033 0.000 1.133 731 L HN 0.380 nan 8.230 nan 0.000 0.483 732 A N 2.288 125.077 122.820 -0.052 0.000 2.026 732 A HA 0.343 4.663 4.320 0.001 0.000 0.201 732 A C 0.653 178.200 177.584 -0.063 0.000 1.318 732 A CA 0.799 52.809 52.037 -0.045 0.000 0.857 732 A CB 0.305 19.277 19.000 -0.046 0.000 0.939 732 A HN 0.702 nan 8.150 nan 0.000 0.476 733 S N -2.972 112.660 115.700 -0.113 0.000 2.636 733 S HA 0.670 5.141 4.470 0.001 0.000 0.266 733 S C -0.419 173.962 174.600 -0.364 0.000 1.147 733 S CA -0.074 58.011 58.200 -0.191 0.000 0.815 733 S CB 0.834 63.956 63.200 -0.131 0.000 1.119 733 S HN 1.558 nan 8.310 nan 0.000 0.470 734 G N -0.484 107.897 108.800 -0.699 0.000 2.677 734 G HA2 0.661 4.621 3.960 0.001 0.000 0.291 734 G HA3 0.661 4.621 3.960 0.001 0.000 0.291 734 G C -2.188 172.125 174.900 -0.979 0.000 1.435 734 G CA -0.769 43.728 45.100 -1.004 0.000 0.826 734 G HN 0.754 nan 8.290 nan 0.000 0.491 735 E N -0.680 119.222 120.200 -0.497 0.000 2.293 735 E HA 0.500 4.850 4.350 0.001 0.000 0.270 735 E C -1.614 174.980 176.600 -0.010 0.000 0.879 735 E CA -0.855 55.395 56.400 -0.250 0.000 0.756 735 E CB 3.126 32.650 29.700 -0.294 0.000 1.208 735 E HN 0.335 nan 8.360 nan 0.000 0.428 736 L N 2.958 124.165 121.223 -0.028 0.000 2.333 736 L HA 0.457 4.798 4.340 0.001 0.000 0.280 736 L C -1.128 175.525 176.870 -0.361 0.000 1.004 736 L CA -0.859 53.789 54.840 -0.320 0.000 0.820 736 L CB 1.713 43.554 42.059 -0.362 0.000 1.247 736 L HN 0.408 nan 8.230 nan 0.000 0.416 737 V N 3.369 123.014 119.914 -0.448 0.000 2.483 737 V HA 0.767 4.888 4.120 0.001 0.000 0.295 737 V C -0.616 175.300 176.094 -0.295 0.000 1.035 737 V CA -0.613 61.431 62.300 -0.427 0.000 0.896 737 V CB 1.551 32.923 31.823 -0.751 0.000 0.986 737 V HN 0.507 nan 8.190 nan 0.000 0.447 738 V N 4.596 124.405 119.914 -0.175 0.000 2.350 738 V HA 0.843 4.963 4.120 0.001 0.000 0.285 738 V C 0.451 176.537 176.094 -0.015 0.000 1.014 738 V CA 0.138 62.330 62.300 -0.181 0.000 0.831 738 V CB 1.018 32.690 31.823 -0.252 0.000 1.000 738 V HN 1.351 nan 8.190 nan 0.000 0.433 739 A N 4.088 126.916 122.820 0.014 0.000 2.356 739 A HA 0.916 5.237 4.320 0.001 0.000 0.310 739 A C 0.139 177.724 177.584 0.002 0.000 1.075 739 A CA -0.372 51.693 52.037 0.047 0.000 0.746 739 A CB 1.456 20.485 19.000 0.049 0.000 1.221 739 A HN 1.249 nan 8.150 nan 0.000 0.443 740 A N 1.219 124.030 122.820 -0.014 0.000 2.477 740 A HA 0.620 4.941 4.320 0.001 0.000 0.246 740 A C 0.509 178.081 177.584 -0.020 0.000 1.078 740 A CA 0.655 52.679 52.037 -0.022 0.000 0.770 740 A CB -0.059 18.939 19.000 -0.002 0.000 1.011 740 A HN 2.421 nan 8.150 nan 0.000 0.494 741 A N 2.513 125.324 122.820 -0.015 0.000 2.587 741 A HA 0.807 5.128 4.320 0.001 0.000 0.293 741 A C -0.517 177.054 177.584 -0.023 0.000 1.087 741 A CA -0.574 51.448 52.037 -0.025 0.000 0.692 741 A CB 1.347 20.346 19.000 -0.002 0.000 1.291 741 A HN 1.155 nan 8.150 nan 0.000 0.407 742 K N -0.411 119.970 120.400 -0.032 0.000 2.480 742 K HA 0.822 5.143 4.320 0.001 0.000 0.258 742 K C -0.905 175.670 176.600 -0.041 0.000 0.990 742 K CA -0.564 55.705 56.287 -0.031 0.000 0.857 742 K CB 2.059 34.546 32.500 -0.021 0.000 1.384 742 K HN 0.609 nan 8.250 nan 0.000 0.446 743 S N 0.606 116.280 115.700 -0.043 0.000 2.513 743 S HA 0.429 4.900 4.470 0.001 0.000 0.299 743 S C -2.000 172.588 174.600 -0.019 0.000 1.087 743 S CA -1.904 56.274 58.200 -0.037 0.000 1.012 743 S CB 1.306 64.464 63.200 -0.070 0.000 1.044 743 S HN 0.615 nan 8.310 nan 0.000 0.485 744 P HA -0.040 nan 4.420 nan 0.000 0.228 744 P C 1.462 178.761 177.300 -0.002 0.000 1.151 744 P CA 0.819 63.918 63.100 -0.003 0.000 0.770 744 P CB -0.405 31.298 31.700 0.005 0.000 0.786 745 V N -3.186 116.727 119.914 -0.002 0.000 2.970 745 V HA -0.083 4.038 4.120 0.001 0.000 0.260 745 V C 1.134 177.226 176.094 -0.003 0.000 1.100 745 V CA 0.589 62.889 62.300 -0.001 0.000 1.122 745 V CB -1.521 30.302 31.823 -0.000 0.000 0.721 745 V HN 0.060 nan 8.190 nan 0.000 0.483 746 Q N 1.347 121.143 119.800 -0.007 0.000 2.421 746 Q HA 0.214 4.555 4.340 0.001 0.000 0.255 746 Q C 1.381 177.382 176.000 0.002 0.000 1.013 746 Q CA 0.766 56.569 55.803 -0.000 0.000 0.895 746 Q CB 1.084 29.822 28.738 0.000 0.000 1.271 746 Q HN 0.696 nan 8.270 nan 0.000 0.460 747 T N -3.511 111.049 114.554 0.011 0.000 3.022 747 T HA 0.057 4.408 4.350 0.001 0.000 0.250 747 T C 0.770 175.473 174.700 0.006 0.000 1.060 747 T CA 0.296 62.401 62.100 0.008 0.000 1.013 747 T CB 0.201 69.077 68.868 0.013 0.000 0.982 747 T HN 0.672 nan 8.240 nan 0.000 0.508 748 T N -0.824 113.740 114.554 0.017 0.000 2.927 748 T HA 0.518 4.869 4.350 0.001 0.000 0.286 748 T C 0.353 175.016 174.700 -0.061 0.000 1.040 748 T CA -1.032 61.063 62.100 -0.009 0.000 1.010 748 T CB 2.148 71.081 68.868 0.108 0.000 1.177 748 T HN -0.027 nan 8.240 nan 0.000 0.546 749 K N -0.464 119.820 120.400 -0.192 0.000 2.404 749 K HA 0.131 4.452 4.320 0.001 0.000 0.194 749 K C -0.538 175.962 176.600 -0.166 0.000 1.023 749 K CA -0.074 56.100 56.287 -0.188 0.000 1.094 749 K CB -0.136 32.229 32.500 -0.225 0.000 0.841 749 K HN 0.485 nan 8.250 nan 0.000 0.523 750 Y N 2.367 122.660 120.300 -0.013 0.000 2.526 750 Y HA -0.019 4.531 4.550 0.001 0.000 0.330 750 Y C 0.587 176.486 175.900 -0.002 0.000 1.156 750 Y CA -0.245 57.842 58.100 -0.022 0.000 1.419 750 Y CB 0.203 38.600 38.460 -0.106 0.000 1.250 750 Y HN -0.023 nan 8.280 nan 0.000 0.540 751 E N 2.905 123.233 120.200 0.215 0.000 2.373 751 E HA 0.383 4.733 4.350 0.001 0.000 0.263 751 E C -0.643 175.999 176.600 0.069 0.000 1.073 751 E CA -0.246 56.224 56.400 0.118 0.000 0.894 751 E CB 0.542 30.322 29.700 0.133 0.000 1.008 751 E HN 0.457 nan 8.360 nan 0.000 0.420 752 L N 1.519 122.753 121.223 0.018 0.000 2.298 752 L HA 0.566 4.906 4.340 0.001 0.000 0.268 752 L C -0.169 176.674 176.870 -0.045 0.000 1.010 752 L CA -1.081 53.749 54.840 -0.017 0.000 0.812 752 L CB 0.857 42.898 42.059 -0.030 0.000 1.331 752 L HN 0.372 nan 8.230 nan 0.000 0.450 753 I N 0.736 121.267 120.570 -0.065 0.000 2.359 753 I HA 0.214 4.385 4.170 0.001 0.000 0.284 753 I C -1.039 175.063 176.117 -0.025 0.000 1.018 753 I CA -0.470 60.768 61.300 -0.104 0.000 1.173 753 I CB 0.984 38.862 38.000 -0.204 0.000 1.326 753 I HN 0.373 nan 8.210 nan 0.000 0.462 754 Y N 7.677 127.904 120.300 -0.122 0.000 2.336 754 Y HA 0.544 5.095 4.550 0.001 0.000 0.335 754 Y C -0.884 174.943 175.900 -0.121 0.000 1.046 754 Y CA -0.382 57.673 58.100 -0.074 0.000 1.198 754 Y CB 0.720 39.145 38.460 -0.058 0.000 1.182 754 Y HN 0.410 nan 8.280 nan 0.000 0.502 755 L N 7.177 128.169 121.223 -0.386 0.000 2.345 755 L HA 0.532 4.872 4.340 0.001 0.000 0.274 755 L C 0.265 176.844 176.870 -0.484 0.000 0.999 755 L CA -0.764 53.844 54.840 -0.386 0.000 0.849 755 L CB 1.415 43.353 42.059 -0.202 0.000 1.220 755 L HN 0.877 nan 8.230 nan 0.000 0.422 756 G N 2.440 110.974 108.800 -0.443 0.000 2.372 756 G HA2 0.668 4.628 3.960 0.001 0.000 0.323 756 G HA3 0.668 4.628 3.960 0.001 0.000 0.323 756 G C -1.175 173.468 174.900 -0.428 0.000 1.152 756 G CA -0.217 44.727 45.100 -0.260 0.000 0.906 756 G HN 0.222 nan 8.290 nan 0.000 0.460 757 F N 0.533 120.248 119.950 -0.392 0.000 2.480 757 F HA 0.605 5.132 4.527 0.001 0.000 0.329 757 F C 0.533 176.127 175.800 -0.344 0.000 1.091 757 F CA -0.634 57.085 58.000 -0.468 0.000 0.972 757 F CB 2.965 41.293 39.000 -1.120 0.000 1.150 757 F HN 0.242 nan 8.300 nan 0.000 0.467 758 T N 4.487 119.019 114.554 -0.037 0.000 2.890 758 T HA 0.570 4.920 4.350 0.001 0.000 0.295 758 T C -0.685 173.968 174.700 -0.077 0.000 0.993 758 T CA -0.557 61.519 62.100 -0.039 0.000 0.979 758 T CB 0.702 69.547 68.868 -0.039 0.000 0.967 758 T HN 0.300 nan 8.240 nan 0.000 0.441 759 L N 2.951 124.121 121.223 -0.088 0.000 2.317 759 L HA 0.637 4.978 4.340 0.001 0.000 0.281 759 L C 0.121 176.901 176.870 -0.149 0.000 1.024 759 L CA -0.956 53.794 54.840 -0.151 0.000 0.810 759 L CB 1.704 43.640 42.059 -0.205 0.000 1.240 759 L HN 0.388 nan 8.230 nan 0.000 0.427 760 K N 2.778 123.087 120.400 -0.152 0.000 2.292 760 K HA 0.471 4.791 4.320 0.001 0.000 0.257 760 K C -1.053 175.481 176.600 -0.111 0.000 0.940 760 K CA -0.559 55.658 56.287 -0.116 0.000 0.811 760 K CB 1.641 34.082 32.500 -0.098 0.000 1.120 760 K HN 0.569 nan 8.250 nan 0.000 0.428 761 Q N 1.918 121.657 119.800 -0.101 0.000 2.257 761 Q HA 0.313 4.653 4.340 0.001 0.000 0.262 761 Q C -0.563 175.400 176.000 -0.062 0.000 0.997 761 Q CA -1.207 54.544 55.803 -0.088 0.000 0.873 761 Q CB 1.357 30.032 28.738 -0.105 0.000 1.312 761 Q HN 0.555 nan 8.270 nan 0.000 0.450 762 N N 0.441 119.112 118.700 -0.048 0.000 2.416 762 N HA -0.054 4.686 4.740 0.001 0.000 0.246 762 N C 0.829 176.319 175.510 -0.033 0.000 1.260 762 N CA 0.328 53.357 53.050 -0.035 0.000 0.897 762 N CB 0.748 39.219 38.487 -0.026 0.000 1.110 762 N HN 0.683 nan 8.380 nan 0.000 0.439 763 S N -0.494 115.191 115.700 -0.025 0.000 2.440 763 S HA -0.178 4.293 4.470 0.001 0.000 0.238 763 S C 1.645 176.233 174.600 -0.021 0.000 1.010 763 S CA 1.200 59.387 58.200 -0.022 0.000 0.972 763 S CB -0.359 62.832 63.200 -0.015 0.000 0.774 763 S HN 0.656 nan 8.310 nan 0.000 0.501 764 S N 1.098 116.786 115.700 -0.019 0.000 2.562 764 S HA 0.305 4.776 4.470 0.001 0.000 0.221 764 S C 1.115 175.704 174.600 -0.019 0.000 0.975 764 S CA -0.064 58.126 58.200 -0.016 0.000 0.918 764 S CB -0.780 62.413 63.200 -0.012 0.000 0.772 764 S HN 0.645 nan 8.310 nan 0.000 0.531 765 G N 2.085 110.868 108.800 -0.028 0.000 2.594 765 G HA2 0.412 4.372 3.960 0.001 0.000 0.243 765 G HA3 0.412 4.372 3.960 0.001 0.000 0.243 765 G C 0.106 174.986 174.900 -0.033 0.000 1.229 765 G CA 0.044 45.125 45.100 -0.033 0.000 0.843 765 G HN 0.484 nan 8.290 nan 0.000 0.578 766 T N -1.082 113.458 114.554 -0.024 0.000 2.899 766 T HA 0.283 4.633 4.350 0.001 0.000 0.284 766 T C 0.404 175.080 174.700 -0.040 0.000 1.004 766 T CA -0.901 61.187 62.100 -0.021 0.000 1.043 766 T CB 1.348 70.214 68.868 -0.003 0.000 1.013 766 T HN 0.433 nan 8.240 nan 0.000 0.518 767 N N 1.078 119.751 118.700 -0.046 0.000 2.406 767 N HA 0.064 4.805 4.740 0.001 0.000 0.265 767 N C 0.199 175.669 175.510 -0.065 0.000 1.203 767 N CA -0.991 52.005 53.050 -0.090 0.000 0.945 767 N CB -0.333 38.128 38.487 -0.044 0.000 1.165 767 N HN 0.690 nan 8.380 nan 0.000 0.485 768 F N 3.722 123.460 119.950 -0.355 0.000 2.373 768 F HA -0.035 4.493 4.527 0.001 0.000 0.300 768 F C 0.635 176.416 175.800 -0.032 0.000 1.080 768 F CA 1.072 58.903 58.000 -0.283 0.000 1.417 768 F CB 0.061 38.777 39.000 -0.474 0.000 1.070 768 F HN 0.472 nan 8.300 nan 0.000 0.546 769 F N -0.681 119.310 119.950 0.067 0.000 2.695 769 F HA 0.176 4.704 4.527 0.001 0.000 0.303 769 F C 0.926 176.731 175.800 0.009 0.000 1.091 769 F CA -0.887 57.150 58.000 0.061 0.000 1.300 769 F CB -1.075 38.012 39.000 0.144 0.000 1.071 769 F HN -0.199 nan 8.300 nan 0.000 0.578 770 D N 3.594 124.064 120.400 0.117 0.000 2.390 770 D HA 0.046 4.686 4.640 0.001 0.000 0.249 770 D C -1.526 174.791 176.300 0.028 0.000 1.144 770 D CA -1.418 52.620 54.000 0.064 0.000 0.880 770 D CB 1.986 42.801 40.800 0.026 0.000 1.182 770 D HN -0.002 nan 8.370 nan 0.000 0.451 771 P HA -0.082 nan 4.420 nan 0.000 0.225 771 P C 0.267 177.561 177.300 -0.010 0.000 1.148 771 P CA 0.912 64.014 63.100 0.003 0.000 0.779 771 P CB 0.316 32.019 31.700 0.005 0.000 0.780 772 N N -0.465 118.231 118.700 -0.007 0.000 2.353 772 N HA 0.157 4.898 4.740 0.001 0.000 0.185 772 N C 0.638 176.136 175.510 -0.020 0.000 1.098 772 N CA -0.197 52.846 53.050 -0.012 0.000 0.872 772 N CB -0.092 38.391 38.487 -0.006 0.000 0.970 772 N HN 0.084 nan 8.380 nan 0.000 0.467 773 A N 0.628 123.430 122.820 -0.029 0.000 2.483 773 A HA 0.168 4.488 4.320 0.001 0.000 0.238 773 A C 0.620 178.174 177.584 -0.050 0.000 1.070 773 A CA -0.125 51.886 52.037 -0.043 0.000 0.770 773 A CB 0.204 19.161 19.000 -0.072 0.000 1.008 773 A HN 0.197 nan 8.150 nan 0.000 0.497 774 S N 1.254 116.932 115.700 -0.037 0.000 2.544 774 S HA 0.106 4.577 4.470 0.001 0.000 0.290 774 S C 1.608 176.181 174.600 -0.045 0.000 1.276 774 S CA 0.107 58.288 58.200 -0.032 0.000 1.075 774 S CB 0.066 63.254 63.200 -0.019 0.000 0.849 774 S HN 1.556 nan 8.310 nan 0.000 0.494 775 S N 2.992 118.673 115.700 -0.032 0.000 2.442 775 S HA -0.158 4.312 4.470 0.001 0.000 0.236 775 S C 1.140 175.766 174.600 0.044 0.000 1.007 775 S CA 1.138 59.334 58.200 -0.008 0.000 0.965 775 S CB -0.406 62.802 63.200 0.013 0.000 0.773 775 S HN 0.915 nan 8.310 nan 0.000 0.504 776 D N 1.030 121.427 120.400 -0.005 0.000 2.340 776 D HA 0.094 4.735 4.640 0.001 0.000 0.220 776 D C 0.459 176.771 176.300 0.019 0.000 1.039 776 D CA -0.290 53.690 54.000 -0.032 0.000 0.866 776 D CB -0.598 40.150 40.800 -0.087 0.000 0.913 776 D HN 0.406 nan 8.370 nan 0.000 0.523 777 L N 1.344 122.594 121.223 0.046 0.000 2.490 777 L HA 0.147 4.488 4.340 0.001 0.000 0.274 777 L C 0.740 177.767 176.870 0.261 0.000 1.201 777 L CA 0.129 55.044 54.840 0.125 0.000 0.869 777 L CB 0.544 42.683 42.059 0.135 0.000 1.123 777 L HN 0.125 nan 8.230 nan 0.000 0.484 778 S N 2.020 117.863 115.700 0.238 0.000 2.588 778 S HA 0.796 5.266 4.470 0.001 0.000 0.275 778 S C -0.841 173.803 174.600 0.073 0.000 1.130 778 S CA -0.925 57.372 58.200 0.162 0.000 0.855 778 S CB 2.032 65.265 63.200 0.056 0.000 1.116 778 S HN 0.410 nan 8.310 nan 0.000 0.472 779 F N 0.064 119.984 119.950 -0.050 0.000 2.579 779 F HA 0.945 5.473 4.527 0.001 0.000 0.324 779 F C -1.286 174.510 175.800 -0.007 0.000 1.058 779 F CA -1.500 56.436 58.000 -0.107 0.000 0.944 779 F CB 1.365 40.199 39.000 -0.276 0.000 1.245 779 F HN 0.659 nan 8.300 nan 0.000 0.477 780 L N 2.562 123.959 121.223 0.290 0.000 2.516 780 L HA 0.536 4.876 4.340 0.001 0.000 0.267 780 L C -0.421 176.620 176.870 0.285 0.000 0.957 780 L CA -0.171 54.799 54.840 0.216 0.000 0.860 780 L CB 1.654 43.776 42.059 0.104 0.000 1.265 780 L HN 1.057 nan 8.230 nan 0.000 0.403 781 T N 3.042 117.779 114.554 0.306 0.000 2.882 781 T HA 0.685 5.036 4.350 0.001 0.000 0.287 781 T C -2.413 172.387 174.700 0.168 0.000 1.014 781 T CA -1.441 60.816 62.100 0.262 0.000 1.049 781 T CB 1.051 70.028 68.868 0.181 0.000 1.001 781 T HN 0.567 nan 8.240 nan 0.000 0.525 782 P HA 0.317 nan 4.420 nan 0.000 0.275 782 P C -2.842 174.507 177.300 0.081 0.000 1.266 782 P CA -1.833 61.330 63.100 0.106 0.000 0.793 782 P CB -0.969 30.801 31.700 0.116 0.000 1.074 783 P HA 0.270 nan 4.420 nan 0.000 0.276 783 P C -0.423 176.924 177.300 0.079 0.000 1.264 783 P CA 0.406 63.573 63.100 0.112 0.000 0.769 783 P CB -0.171 31.601 31.700 0.119 0.000 0.840 784 I N 6.727 127.334 120.570 0.062 0.000 2.325 784 I HA 0.291 4.462 4.170 0.001 0.000 0.291 784 I C -1.836 174.376 176.117 0.157 0.000 1.019 784 I CA -2.495 58.814 61.300 0.014 0.000 1.302 784 I CB 1.274 39.128 38.000 -0.245 0.000 1.401 784 I HN 0.155 nan 8.210 nan 0.000 0.485 785 P HA 0.354 nan 4.420 nan 0.000 0.282 785 P C -1.185 176.269 177.300 0.256 0.000 1.249 785 P CA -0.103 63.066 63.100 0.116 0.000 0.806 785 P CB 0.991 32.733 31.700 0.070 0.000 0.984 786 F N -1.944 118.058 119.950 0.087 0.000 2.686 786 F HA 0.751 5.279 4.527 0.001 0.000 0.311 786 F C -1.231 174.659 175.800 0.150 0.000 1.128 786 F CA -0.932 57.136 58.000 0.113 0.000 0.946 786 F CB 0.992 40.059 39.000 0.112 0.000 1.336 786 F HN 0.098 nan 8.300 nan 0.000 0.457 787 T N 1.504 116.255 114.554 0.329 0.000 2.916 787 T HA 0.666 5.016 4.350 0.001 0.000 0.298 787 T C -1.812 173.101 174.700 0.356 0.000 1.031 787 T CA -0.723 61.488 62.100 0.186 0.000 0.993 787 T CB 1.687 70.608 68.868 0.087 0.000 1.045 787 T HN 0.851 nan 8.240 nan 0.000 0.454 788 Y N 0.594 120.983 120.300 0.148 0.000 2.638 788 Y HA 0.799 5.349 4.550 0.001 0.000 0.335 788 Y C -1.675 174.293 175.900 0.114 0.000 1.155 788 Y CA -1.821 56.369 58.100 0.150 0.000 1.046 788 Y CB 0.642 39.221 38.460 0.199 0.000 1.303 788 Y HN 0.498 nan 8.280 nan 0.000 0.460 789 L N 2.883 124.252 121.223 0.243 0.000 2.319 789 L HA 0.739 5.080 4.340 0.001 0.000 0.280 789 L C 0.380 177.409 176.870 0.265 0.000 1.099 789 L CA 0.632 55.577 54.840 0.175 0.000 0.828 789 L CB 0.419 42.597 42.059 0.200 0.000 1.150 789 L HN 1.002 nan 8.230 nan 0.000 0.442 790 G N 3.024 111.924 108.800 0.167 0.000 2.702 790 G HA2 0.257 4.218 3.960 0.001 0.000 0.254 790 G HA3 0.257 4.218 3.960 0.001 0.000 0.254 790 G C -1.177 173.891 174.900 0.281 0.000 1.380 790 G CA -0.502 44.743 45.100 0.242 0.000 1.042 790 G HN 0.423 nan 8.290 nan 0.000 0.557 791 Y N -0.144 120.197 120.300 0.069 0.000 2.336 791 Y HA 0.485 5.036 4.550 0.001 0.000 0.331 791 Y C 0.189 176.153 175.900 0.107 0.000 1.211 791 Y CA 0.310 58.413 58.100 0.005 0.000 1.346 791 Y CB 0.849 39.311 38.460 0.003 0.000 1.271 791 Y HN 0.573 nan 8.280 nan 0.000 0.538 792 Y N -1.565 118.804 120.300 0.114 0.000 2.732 792 Y HA 0.570 5.121 4.550 0.001 0.000 0.342 792 Y C -1.444 174.496 175.900 0.066 0.000 1.203 792 Y CA -1.662 56.475 58.100 0.062 0.000 1.092 792 Y CB 0.672 39.138 38.460 0.010 0.000 1.345 792 Y HN 0.436 nan 8.280 nan 0.000 0.458 793 Q N 0.000 119.947 119.800 0.245 0.000 2.315 793 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 793 Q CA 0.000 55.897 55.803 0.156 0.000 1.022 793 Q CB 0.000 28.799 28.738 0.102 0.000 1.108 793 Q HN 0.000 nan 8.270 nan 0.000 0.481