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 3pg6_1_C DATA FIRST_RESID 606 DATA SEQUENCE QKGNQPEGSM VFTVSRDSLP GYESFGTIVI TYSMKAGIQT EEHPNPGKRY DATA SEQUENCE PGIQRTAYLP DNKEGRKVLK LLYRAFDQKL IFTVGYSRVL GVSDVITWND DATA SEQUENCE IHHKTSRFGG PEMYGYPDPS YLKRVKEELK AKGIE 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 606 Q HA 0.000 nan 4.340 nan 0.000 0.214 606 Q C 0.000 176.000 176.000 0.000 0.000 1.003 606 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 606 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 607 K N 0.039 120.435 120.400 -0.006 0.000 2.378 607 K HA 0.728 5.047 4.320 -0.001 0.000 0.252 607 K C -0.461 176.127 176.600 -0.020 0.000 0.931 607 K CA -0.244 56.036 56.287 -0.013 0.000 0.794 607 K CB 1.587 34.078 32.500 -0.015 0.000 1.181 607 K HN 0.419 nan 8.250 nan 0.000 0.425 608 G N 0.940 109.724 108.800 -0.027 0.000 2.990 608 G HA2 0.190 4.150 3.960 -0.001 0.000 0.208 608 G HA3 0.190 4.150 3.960 -0.001 0.000 0.208 608 G C -0.374 174.501 174.900 -0.042 0.000 1.334 608 G CA -0.579 44.505 45.100 -0.027 0.000 1.024 608 G HN 0.733 nan 8.290 nan 0.000 0.574 609 N N -0.797 117.888 118.700 -0.026 0.000 2.433 609 N HA 0.069 4.808 4.740 -0.001 0.000 0.270 609 N C 0.142 175.704 175.510 0.087 0.000 1.354 609 N CA -0.481 52.553 53.050 -0.028 0.000 0.889 609 N CB 0.376 38.803 38.487 -0.101 0.000 1.285 609 N HN 0.568 nan 8.380 nan 0.000 0.503 610 Q N 1.186 120.989 119.800 0.006 0.000 2.304 610 Q HA 0.128 4.468 4.340 -0.001 0.000 0.301 610 Q C -1.982 174.014 176.000 -0.006 0.000 1.063 610 Q CA -0.943 54.849 55.803 -0.018 0.000 0.947 610 Q CB 0.645 29.311 28.738 -0.121 0.000 1.201 610 Q HN 0.186 nan 8.270 nan 0.000 0.389 611 P HA -0.038 nan 4.420 nan 0.000 0.272 611 P C -1.021 176.289 177.300 0.017 0.000 1.254 611 P CA 0.035 63.152 63.100 0.028 0.000 0.795 611 P CB 0.428 32.122 31.700 -0.010 0.000 1.022 612 E N -0.325 119.917 120.200 0.070 0.000 2.398 612 E HA 0.447 4.797 4.350 -0.001 0.000 0.263 612 E C 0.516 177.158 176.600 0.070 0.000 1.046 612 E CA 0.208 56.641 56.400 0.055 0.000 0.908 612 E CB 0.192 29.928 29.700 0.059 0.000 0.963 612 E HN 0.666 nan 8.360 nan 0.000 0.431 613 G N 0.616 109.494 108.800 0.131 0.000 2.333 613 G HA2 0.260 4.220 3.960 -0.001 0.000 0.288 613 G HA3 0.260 4.220 3.960 -0.001 0.000 0.288 613 G C -1.309 173.814 174.900 0.370 0.000 1.286 613 G CA -0.271 44.947 45.100 0.196 0.000 0.865 613 G HN 0.595 nan 8.290 nan 0.000 0.506 614 S N -1.381 114.518 115.700 0.333 0.000 2.570 614 S HA 0.804 5.273 4.470 -0.001 0.000 0.286 614 S C -0.564 174.000 174.600 -0.060 0.000 1.099 614 S CA -0.499 57.823 58.200 0.203 0.000 0.913 614 S CB 2.114 65.369 63.200 0.093 0.000 1.085 614 S HN 1.274 nan 8.310 nan 0.000 0.480 615 M N 3.404 122.737 119.600 -0.444 0.000 2.190 615 M HA 0.643 5.122 4.480 -0.001 0.000 0.312 615 M C -1.403 174.689 176.300 -0.346 0.000 0.990 615 M CA -0.702 54.173 55.300 -0.707 0.000 0.927 615 M CB 1.404 33.120 32.600 -1.474 0.000 1.571 615 M HN 0.898 nan 8.290 nan 0.000 0.427 616 V N 2.123 121.889 119.914 -0.247 0.000 3.102 616 V HA 0.891 5.010 4.120 -0.001 0.000 0.312 616 V C -1.302 174.810 176.094 0.031 0.000 1.135 616 V CA -0.730 61.550 62.300 -0.033 0.000 1.022 616 V CB 2.005 33.792 31.823 -0.061 0.000 1.056 616 V HN 0.929 nan 8.190 nan 0.000 0.436 617 F N -0.652 119.272 119.950 -0.044 0.000 2.643 617 F HA 0.951 5.478 4.527 -0.000 0.000 0.314 617 F C -0.581 175.199 175.800 -0.033 0.000 1.096 617 F CA -0.227 57.737 58.000 -0.060 0.000 0.953 617 F CB 1.566 40.559 39.000 -0.012 0.000 1.345 617 F HN 0.922 nan 8.300 nan 0.000 0.468 618 T N 0.888 115.371 114.554 -0.118 0.000 2.787 618 T HA 0.737 5.087 4.350 -0.001 0.000 0.297 618 T C -1.746 173.002 174.700 0.080 0.000 1.221 618 T CA -0.127 61.858 62.100 -0.192 0.000 1.006 618 T CB 1.545 70.329 68.868 -0.140 0.000 1.328 618 T HN 1.504 nan 8.240 nan 0.000 0.509 619 V N 0.146 120.091 119.914 0.052 0.000 2.914 619 V HA 0.969 5.088 4.120 -0.001 0.000 0.314 619 V C -0.298 175.839 176.094 0.073 0.000 1.084 619 V CA -0.691 61.676 62.300 0.111 0.000 0.963 619 V CB 1.511 33.417 31.823 0.138 0.000 1.025 619 V HN 0.925 nan 8.190 nan 0.000 0.432 620 S N 2.017 117.768 115.700 0.084 0.000 2.566 620 S HA 0.549 5.018 4.470 -0.001 0.000 0.298 620 S C 0.594 175.234 174.600 0.068 0.000 1.083 620 S CA -0.892 57.350 58.200 0.070 0.000 0.978 620 S CB 2.156 65.404 63.200 0.080 0.000 1.073 620 S HN 0.824 nan 8.310 nan 0.000 0.491 621 R N 0.987 121.522 120.500 0.057 0.000 2.307 621 R HA 0.092 4.431 4.340 -0.001 0.000 0.199 621 R C -0.358 175.975 176.300 0.056 0.000 1.000 621 R CA 0.319 56.452 56.100 0.055 0.000 1.023 621 R CB -0.180 30.145 30.300 0.042 0.000 0.908 621 R HN 0.625 nan 8.270 nan 0.000 0.473 622 D N 0.773 121.208 120.400 0.060 0.000 2.339 622 D HA 0.099 4.738 4.640 -0.001 0.000 0.245 622 D C -0.038 176.296 176.300 0.057 0.000 1.115 622 D CA 0.432 54.471 54.000 0.065 0.000 0.917 622 D CB 1.376 42.225 40.800 0.082 0.000 1.192 622 D HN -0.098 nan 8.370 nan 0.000 0.428 623 S N 0.434 116.172 115.700 0.064 0.000 2.687 623 S HA 0.471 4.941 4.470 -0.001 0.000 0.283 623 S C 0.277 174.871 174.600 -0.009 0.000 1.170 623 S CA -0.763 57.470 58.200 0.055 0.000 1.008 623 S CB 0.976 64.221 63.200 0.074 0.000 1.026 623 S HN 0.223 nan 8.310 nan 0.000 0.541 624 L N 2.260 123.448 121.223 -0.059 0.000 2.325 624 L HA 0.419 4.759 4.340 -0.001 0.000 0.279 624 L C -2.420 174.456 176.870 0.011 0.000 1.054 624 L CA -2.434 52.289 54.840 -0.195 0.000 0.804 624 L CB 0.815 42.571 42.059 -0.505 0.000 1.200 624 L HN 0.316 nan 8.230 nan 0.000 0.436 625 P HA 0.030 nan 4.420 nan 0.000 0.264 625 P C 0.723 178.069 177.300 0.077 0.000 1.183 625 P CA 0.795 63.971 63.100 0.126 0.000 0.763 625 P CB 0.711 32.532 31.700 0.203 0.000 0.807 626 G N 1.980 110.741 108.800 -0.064 0.000 2.217 626 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.246 626 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.246 626 G C 0.024 174.497 174.900 -0.711 0.000 0.990 626 G CA -0.189 44.695 45.100 -0.360 0.000 0.627 626 G HN 0.508 nan 8.290 nan 0.000 0.522 627 Y N 0.485 120.846 120.300 0.101 0.000 2.629 627 Y HA 0.505 5.055 4.550 -0.001 0.000 0.282 627 Y C 1.214 177.193 175.900 0.131 0.000 0.994 627 Y CA -0.370 57.848 58.100 0.197 0.000 1.126 627 Y CB 0.551 39.107 38.460 0.159 0.000 1.187 627 Y HN 0.204 nan 8.280 nan 0.000 0.600 628 E N -0.615 119.628 120.200 0.072 0.000 2.478 628 E HA -0.057 4.292 4.350 -0.001 0.000 0.198 628 E C 1.607 178.138 176.600 -0.115 0.000 1.046 628 E CA 0.766 57.168 56.400 0.002 0.000 0.870 628 E CB 0.127 29.818 29.700 -0.016 0.000 0.818 628 E HN 0.183 nan 8.360 nan 0.000 0.527 629 S N -0.202 115.304 115.700 -0.325 0.000 2.593 629 S HA 0.156 4.625 4.470 -0.001 0.000 0.217 629 S C -0.235 173.877 174.600 -0.814 0.000 0.966 629 S CA 0.188 57.983 58.200 -0.676 0.000 0.914 629 S CB 0.099 62.661 63.200 -1.063 0.000 0.776 629 S HN 0.078 nan 8.310 nan 0.000 0.523 630 F N 0.025 120.010 119.950 0.058 0.000 2.620 630 F HA 0.663 5.189 4.527 -0.001 0.000 0.320 630 F C 0.916 176.733 175.800 0.027 0.000 1.069 630 F CA -1.409 56.617 58.000 0.042 0.000 0.953 630 F CB 0.353 39.382 39.000 0.047 0.000 1.322 630 F HN -0.042 nan 8.300 nan 0.000 0.479 631 G N -0.317 108.618 108.800 0.225 0.000 2.516 631 G HA2 0.513 4.473 3.960 -0.001 0.000 0.276 631 G HA3 0.513 4.473 3.960 -0.001 0.000 0.276 631 G C -1.104 173.852 174.900 0.094 0.000 1.390 631 G CA -0.408 44.768 45.100 0.127 0.000 1.050 631 G HN 0.515 nan 8.290 nan 0.000 0.519 632 T N 0.360 114.954 114.554 0.067 0.000 2.812 632 T HA 0.430 4.780 4.350 -0.001 0.000 0.282 632 T C -0.020 174.732 174.700 0.087 0.000 0.990 632 T CA -0.108 62.018 62.100 0.044 0.000 0.960 632 T CB 1.271 70.164 68.868 0.041 0.000 0.948 632 T HN 0.303 nan 8.240 nan 0.000 0.438 633 I N 3.089 123.697 120.570 0.065 0.000 2.441 633 I HA 0.316 4.486 4.170 -0.001 0.000 0.287 633 I C -0.291 175.882 176.117 0.093 0.000 1.049 633 I CA -0.561 60.800 61.300 0.101 0.000 1.381 633 I CB 1.046 39.048 38.000 0.004 0.000 1.409 633 I HN 0.244 nan 8.210 nan 0.000 0.523 634 V N 8.059 128.030 119.914 0.095 0.000 2.378 634 V HA 0.407 4.527 4.120 -0.001 0.000 0.288 634 V C 0.054 176.101 176.094 -0.078 0.000 1.016 634 V CA -0.452 61.804 62.300 -0.072 0.000 0.840 634 V CB 1.391 33.217 31.823 0.005 0.000 0.994 634 V HN 0.460 nan 8.190 nan 0.000 0.431 635 I N 4.065 124.510 120.570 -0.208 0.000 2.336 635 I HA 0.441 4.610 4.170 -0.001 0.000 0.292 635 I C 0.211 176.121 176.117 -0.345 0.000 0.991 635 I CA -0.017 61.131 61.300 -0.253 0.000 1.227 635 I CB 1.826 39.615 38.000 -0.352 0.000 1.366 635 I HN 0.506 nan 8.210 nan 0.000 0.466 636 T N 5.310 119.668 114.554 -0.328 0.000 2.779 636 T HA 0.472 4.822 4.350 -0.001 0.000 0.280 636 T C -0.845 173.673 174.700 -0.304 0.000 0.987 636 T CA -0.464 61.494 62.100 -0.237 0.000 0.966 636 T CB 0.510 69.307 68.868 -0.120 0.000 0.933 636 T HN 0.134 nan 8.240 nan 0.000 0.442 637 Y N 1.433 121.729 120.300 -0.006 0.000 2.331 637 Y HA 0.542 5.092 4.550 -0.001 0.000 0.338 637 Y C 0.678 176.551 175.900 -0.046 0.000 0.992 637 Y CA -0.890 57.216 58.100 0.010 0.000 1.121 637 Y CB 1.844 40.436 38.460 0.220 0.000 1.184 637 Y HN 0.569 nan 8.280 nan 0.000 0.469 638 S N 5.603 121.369 115.700 0.111 0.000 2.718 638 S HA 0.590 5.060 4.470 -0.001 0.000 0.294 638 S C -1.126 173.480 174.600 0.011 0.000 1.157 638 S CA -0.830 57.383 58.200 0.021 0.000 1.121 638 S CB -0.239 62.969 63.200 0.013 0.000 1.015 638 S HN 0.491 nan 8.310 nan 0.000 0.479 639 M N 3.959 123.501 119.600 -0.097 0.000 2.268 639 M HA 0.466 4.946 4.480 -0.001 0.000 0.344 639 M C -0.044 176.210 176.300 -0.077 0.000 1.106 639 M CA -0.505 54.722 55.300 -0.121 0.000 1.010 639 M CB 1.215 33.590 32.600 -0.375 0.000 1.649 639 M HN 0.481 nan 8.290 nan 0.000 0.443 640 K N 1.370 121.759 120.400 -0.019 0.000 2.237 640 K HA 0.568 4.888 4.320 -0.001 0.000 0.270 640 K C 0.207 176.791 176.600 -0.027 0.000 1.015 640 K CA -0.385 55.889 56.287 -0.022 0.000 0.949 640 K CB 0.890 33.384 32.500 -0.010 0.000 0.976 640 K HN 0.832 nan 8.250 nan 0.000 0.472 641 A N 1.618 124.376 122.820 -0.104 0.000 2.520 641 A HA 0.440 4.759 4.320 -0.001 0.000 0.235 641 A C 0.512 177.832 177.584 -0.440 0.000 1.065 641 A CA 0.741 52.622 52.037 -0.260 0.000 0.764 641 A CB 0.121 18.998 19.000 -0.206 0.000 1.002 641 A HN 0.827 nan 8.150 nan 0.000 0.502 642 G N -0.469 107.718 108.800 -1.022 0.000 2.634 642 G HA2 0.522 4.482 3.960 -0.001 0.000 0.309 642 G HA3 0.522 4.482 3.960 -0.001 0.000 0.309 642 G C -1.377 173.019 174.900 -0.841 0.000 1.299 642 G CA -0.627 43.986 45.100 -0.812 0.000 0.798 642 G HN 0.568 nan 8.290 nan 0.000 0.490 643 I N 1.304 121.689 120.570 -0.308 0.000 2.418 643 I HA 0.289 4.458 4.170 -0.001 0.000 0.287 643 I C 0.211 176.442 176.117 0.190 0.000 1.008 643 I CA -0.485 60.773 61.300 -0.069 0.000 1.104 643 I CB 1.289 39.269 38.000 -0.033 0.000 1.264 643 I HN 0.543 nan 8.210 nan 0.000 0.438 644 Q N 3.738 123.712 119.800 0.291 0.000 2.283 644 Q HA 0.056 4.396 4.340 -0.001 0.000 0.301 644 Q C 0.686 176.886 176.000 0.334 0.000 1.063 644 Q CA 0.423 56.486 55.803 0.433 0.000 0.952 644 Q CB 0.697 29.593 28.738 0.264 0.000 1.166 644 Q HN 0.752 nan 8.270 nan 0.000 0.381 645 T N -1.146 113.639 114.554 0.386 0.000 2.814 645 T HA 0.116 4.465 4.350 -0.001 0.000 0.284 645 T C 0.839 175.540 174.700 0.002 0.000 0.998 645 T CA -0.700 61.440 62.100 0.066 0.000 0.935 645 T CB 0.758 69.571 68.868 -0.092 0.000 1.167 645 T HN 0.598 nan 8.240 nan 0.000 0.545 646 E N 0.082 120.262 120.200 -0.035 0.000 2.409 646 E HA -0.081 4.269 4.350 -0.001 0.000 0.198 646 E C 1.372 177.931 176.600 -0.069 0.000 1.024 646 E CA 0.464 56.845 56.400 -0.031 0.000 0.861 646 E CB 0.094 29.779 29.700 -0.025 0.000 0.788 646 E HN 0.520 nan 8.360 nan 0.000 0.521 647 E N -0.286 119.812 120.200 -0.170 0.000 2.479 647 E HA 0.070 4.420 4.350 -0.001 0.000 0.193 647 E C -0.004 176.464 176.600 -0.221 0.000 1.049 647 E CA 0.344 56.617 56.400 -0.211 0.000 0.870 647 E CB 0.109 29.644 29.700 -0.275 0.000 0.944 647 E HN 0.433 nan 8.360 nan 0.000 0.492 648 H N -0.735 118.331 119.070 -0.006 0.000 2.630 648 H HA 0.175 4.730 4.556 -0.001 0.000 0.343 648 H C -1.484 173.842 175.328 -0.002 0.000 1.232 648 H CA -2.132 53.907 56.048 -0.015 0.000 1.294 648 H CB 1.373 31.124 29.762 -0.018 0.000 1.746 648 H HN -0.231 nan 8.280 nan 0.000 0.593 649 P HA -0.075 nan 4.420 nan 0.000 0.217 649 P C -0.286 177.055 177.300 0.068 0.000 1.151 649 P CA 1.238 64.385 63.100 0.079 0.000 0.828 649 P CB 0.396 32.132 31.700 0.061 0.000 0.788 650 N N -0.865 117.883 118.700 0.081 0.000 2.790 650 N HA 0.246 4.985 4.740 -0.001 0.000 0.256 650 N C -2.844 172.715 175.510 0.083 0.000 1.409 650 N CA -1.480 51.609 53.050 0.066 0.000 0.799 650 N CB 0.780 39.299 38.487 0.054 0.000 1.170 650 N HN 0.040 nan 8.380 nan 0.000 0.507 651 P HA 0.075 nan 4.420 nan 0.000 0.264 651 P C 1.077 178.417 177.300 0.068 0.000 1.183 651 P CA 0.901 64.053 63.100 0.087 0.000 0.763 651 P CB 0.627 32.361 31.700 0.056 0.000 0.807 652 G N 1.674 110.520 108.800 0.076 0.000 2.241 652 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.244 652 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.244 652 G C 0.287 175.211 174.900 0.040 0.000 0.998 652 G CA 0.061 45.190 45.100 0.048 0.000 0.621 652 G HN 0.657 nan 8.290 nan 0.000 0.519 653 K N 1.298 121.732 120.400 0.057 0.000 2.218 653 K HA 0.551 4.871 4.320 -0.001 0.000 0.276 653 K C 0.956 177.583 176.600 0.045 0.000 1.022 653 K CA -0.616 55.698 56.287 0.045 0.000 0.946 653 K CB 0.366 32.898 32.500 0.054 0.000 1.000 653 K HN 0.346 nan 8.250 nan 0.000 0.468 654 R N 2.095 122.592 120.500 -0.004 0.000 2.615 654 R HA 0.173 4.513 4.340 -0.001 0.000 0.270 654 R C -0.793 175.506 176.300 -0.003 0.000 1.081 654 R CA -0.303 55.748 56.100 -0.081 0.000 1.154 654 R CB 0.428 30.662 30.300 -0.110 0.000 1.063 654 R HN 0.568 nan 8.270 nan 0.000 0.519 655 Y N -1.318 118.933 120.300 -0.081 0.000 2.524 655 Y HA 0.587 5.137 4.550 -0.000 0.000 0.347 655 Y C -2.841 172.999 175.900 -0.101 0.000 1.005 655 Y CA -3.503 54.535 58.100 -0.103 0.000 1.025 655 Y CB 0.992 39.362 38.460 -0.150 0.000 1.275 655 Y HN 0.417 nan 8.280 nan 0.000 0.460 656 P HA 0.316 nan 4.420 nan 0.000 0.278 656 P C 0.092 177.398 177.300 0.010 0.000 1.266 656 P CA -0.083 62.994 63.100 -0.038 0.000 0.807 656 P CB 1.245 32.923 31.700 -0.036 0.000 1.094 657 G N -0.190 108.580 108.800 -0.050 0.000 2.616 657 G HA2 0.519 4.479 3.960 -0.001 0.000 0.268 657 G HA3 0.519 4.479 3.960 -0.001 0.000 0.268 657 G C -0.837 173.994 174.900 -0.116 0.000 1.213 657 G CA -0.557 44.504 45.100 -0.065 0.000 0.926 657 G HN 0.585 nan 8.290 nan 0.000 0.523 658 I N -1.399 119.056 120.570 -0.190 0.000 2.994 658 I HA 0.456 4.626 4.170 -0.001 0.000 0.306 658 I C -1.493 174.493 176.117 -0.218 0.000 1.195 658 I CA -0.995 60.162 61.300 -0.238 0.000 1.001 658 I CB 2.366 40.130 38.000 -0.393 0.000 1.244 658 I HN 0.452 nan 8.210 nan 0.000 0.437 659 Q N 5.732 125.443 119.800 -0.149 0.000 2.304 659 Q HA 0.629 4.969 4.340 -0.001 0.000 0.270 659 Q C -1.405 174.578 176.000 -0.030 0.000 1.035 659 Q CA -0.744 55.014 55.803 -0.075 0.000 0.781 659 Q CB 2.239 30.956 28.738 -0.035 0.000 1.261 659 Q HN 0.310 nan 8.270 nan 0.000 0.444 660 R N 1.013 121.550 120.500 0.062 0.000 2.651 660 R HA 0.732 5.071 4.340 -0.001 0.000 0.278 660 R C -1.032 175.407 176.300 0.233 0.000 1.010 660 R CA -0.676 55.534 56.100 0.184 0.000 0.896 660 R CB 2.311 32.769 30.300 0.263 0.000 1.211 660 R HN 0.625 nan 8.270 nan 0.000 0.456 661 T N 0.972 115.630 114.554 0.174 0.000 2.824 661 T HA 0.745 5.094 4.350 -0.001 0.000 0.282 661 T C -0.692 173.967 174.700 -0.069 0.000 0.993 661 T CA -0.557 61.536 62.100 -0.011 0.000 0.967 661 T CB 1.899 70.713 68.868 -0.090 0.000 0.960 661 T HN 0.648 nan 8.240 nan 0.000 0.441 662 A N 2.677 125.372 122.820 -0.208 0.000 2.386 662 A HA 0.904 5.223 4.320 -0.001 0.000 0.308 662 A C -1.868 175.431 177.584 -0.474 0.000 1.128 662 A CA -0.767 51.182 52.037 -0.148 0.000 0.789 662 A CB 1.162 20.319 19.000 0.262 0.000 1.325 662 A HN 0.789 nan 8.150 nan 0.000 0.437 663 Y N -0.347 120.012 120.300 0.099 0.000 2.425 663 Y HA 0.701 5.250 4.550 -0.001 0.000 0.344 663 Y C -0.286 175.675 175.900 0.102 0.000 0.969 663 Y CA -0.533 57.611 58.100 0.073 0.000 1.052 663 Y CB 2.093 40.592 38.460 0.065 0.000 1.215 663 Y HN 0.565 nan 8.280 nan 0.000 0.451 664 L N 4.563 125.855 121.223 0.114 0.000 2.424 664 L HA 0.601 4.941 4.340 -0.001 0.000 0.258 664 L C -2.693 174.069 176.870 -0.181 0.000 0.995 664 L CA -2.379 52.463 54.840 0.003 0.000 0.821 664 L CB 3.164 45.212 42.059 -0.019 0.000 1.383 664 L HN 0.348 nan 8.230 nan 0.000 0.410 665 P HA 0.035 nan 4.420 nan 0.000 0.275 665 P C -1.030 176.114 177.300 -0.260 0.000 1.227 665 P CA -0.154 62.729 63.100 -0.362 0.000 0.781 665 P CB 0.985 32.234 31.700 -0.751 0.000 0.906 666 D N 2.781 123.110 120.400 -0.118 0.000 2.845 666 D HA 0.053 4.692 4.640 -0.001 0.000 0.235 666 D C -0.042 176.136 176.300 -0.205 0.000 1.158 666 D CA -0.058 53.886 54.000 -0.094 0.000 0.990 666 D CB -0.934 39.885 40.800 0.031 0.000 1.094 666 D HN 0.287 nan 8.370 nan 0.000 0.486 667 N N -0.701 117.718 118.700 -0.468 0.000 2.966 667 N HA 0.181 4.921 4.740 -0.001 0.000 0.314 667 N C 0.865 176.121 175.510 -0.424 0.000 1.397 667 N CA -0.803 51.785 53.050 -0.769 0.000 0.776 667 N CB 0.779 38.234 38.487 -1.719 0.000 1.576 667 N HN -0.092 nan 8.380 nan 0.000 0.592 668 K N -0.130 120.060 120.400 -0.351 0.000 2.032 668 K HA -0.191 4.129 4.320 -0.001 0.000 0.209 668 K C 1.445 177.932 176.600 -0.188 0.000 1.048 668 K CA 1.731 57.899 56.287 -0.198 0.000 0.927 668 K CB -0.120 32.302 32.500 -0.130 0.000 0.712 668 K HN 0.682 nan 8.250 nan 0.000 0.441 669 E N -0.923 119.152 120.200 -0.208 0.000 2.106 669 E HA -0.113 4.236 4.350 -0.001 0.000 0.192 669 E C 1.894 178.376 176.600 -0.196 0.000 0.984 669 E CA 1.094 57.394 56.400 -0.167 0.000 0.806 669 E CB -0.149 29.473 29.700 -0.131 0.000 0.750 669 E HN 0.519 nan 8.360 nan 0.000 0.458 670 G N 0.688 109.327 108.800 -0.268 0.000 2.408 670 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.217 670 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.217 670 G C 1.606 176.386 174.900 -0.200 0.000 1.150 670 G CA 0.394 45.344 45.100 -0.250 0.000 0.776 670 G HN 0.139 nan 8.290 nan 0.000 0.542 671 R N 0.022 120.400 120.500 -0.203 0.000 2.092 671 R HA -0.003 4.337 4.340 -0.001 0.000 0.231 671 R C 2.452 178.662 176.300 -0.149 0.000 1.119 671 R CA 1.284 57.273 56.100 -0.185 0.000 0.970 671 R CB -0.140 30.059 30.300 -0.169 0.000 0.864 671 R HN 0.237 nan 8.270 nan 0.000 0.440 672 K N 1.004 121.326 120.400 -0.130 0.000 2.057 672 K HA -0.094 4.225 4.320 -0.001 0.000 0.207 672 K C 1.803 178.349 176.600 -0.090 0.000 1.049 672 K CA 1.336 57.563 56.287 -0.099 0.000 0.931 672 K CB -0.343 32.103 32.500 -0.090 0.000 0.714 672 K HN -0.060 nan 8.250 nan 0.000 0.440 673 V N 1.088 120.936 119.914 -0.110 0.000 2.343 673 V HA -0.210 3.909 4.120 -0.001 0.000 0.247 673 V C 2.284 178.335 176.094 -0.070 0.000 1.051 673 V CA 1.678 63.915 62.300 -0.104 0.000 1.036 673 V CB -0.596 31.144 31.823 -0.139 0.000 0.654 673 V HN 0.348 nan 8.190 nan 0.000 0.451 674 L N 0.478 121.649 121.223 -0.086 0.000 2.042 674 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 674 L C 2.424 179.336 176.870 0.071 0.000 1.076 674 L CA 2.230 57.041 54.840 -0.048 0.000 0.749 674 L CB -0.812 41.139 42.059 -0.180 0.000 0.893 674 L HN 0.271 nan 8.230 nan 0.000 0.432 675 K N -0.752 119.645 120.400 -0.004 0.000 2.032 675 K HA -0.196 4.124 4.320 -0.001 0.000 0.209 675 K C 2.101 178.751 176.600 0.084 0.000 1.048 675 K CA 2.033 58.335 56.287 0.026 0.000 0.927 675 K CB -0.267 32.210 32.500 -0.038 0.000 0.712 675 K HN 0.414 nan 8.250 nan 0.000 0.441 676 L N 0.831 122.076 121.223 0.037 0.000 2.093 676 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 676 L C 2.363 179.282 176.870 0.082 0.000 1.085 676 L CA 0.886 55.751 54.840 0.041 0.000 0.755 676 L CB -0.371 41.684 42.059 -0.007 0.000 0.904 676 L HN 0.217 nan 8.230 nan 0.000 0.435 677 L N -1.773 119.501 121.223 0.085 0.000 2.046 677 L HA -0.242 4.098 4.340 -0.001 0.000 0.208 677 L C 2.571 179.552 176.870 0.185 0.000 1.077 677 L CA 1.396 56.314 54.840 0.129 0.000 0.747 677 L CB -0.655 41.471 42.059 0.111 0.000 0.896 677 L HN 0.143 nan 8.230 nan 0.000 0.432 678 Y N -0.076 120.291 120.300 0.112 0.000 2.165 678 Y HA -0.280 4.269 4.550 -0.001 0.000 0.286 678 Y C 2.923 178.929 175.900 0.177 0.000 1.155 678 Y CA 1.535 59.722 58.100 0.145 0.000 1.164 678 Y CB -0.242 38.255 38.460 0.061 0.000 0.978 678 Y HN 0.046 nan 8.280 nan 0.000 0.513 679 R N -0.041 120.617 120.500 0.264 0.000 2.081 679 R HA -0.187 4.153 4.340 -0.001 0.000 0.235 679 R C 2.363 178.758 176.300 0.157 0.000 1.131 679 R CA 1.204 57.410 56.100 0.177 0.000 0.960 679 R CB -0.425 29.940 30.300 0.108 0.000 0.856 679 R HN 0.336 nan 8.270 nan 0.000 0.436 680 A N 0.085 122.997 122.820 0.153 0.000 1.933 680 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 680 A C 1.947 179.616 177.584 0.141 0.000 1.175 680 A CA 1.118 53.227 52.037 0.120 0.000 0.628 680 A CB -0.686 18.379 19.000 0.108 0.000 0.814 680 A HN 0.479 nan 8.150 nan 0.000 0.444 681 F N 0.868 120.861 119.950 0.071 0.000 2.134 681 F HA -0.157 4.369 4.527 -0.001 0.000 0.299 681 F C 1.922 177.776 175.800 0.090 0.000 1.097 681 F CA 1.986 60.032 58.000 0.078 0.000 1.264 681 F CB -0.201 38.852 39.000 0.089 0.000 1.001 681 F HN 0.353 nan 8.300 nan 0.000 0.479 682 D N -0.177 120.366 120.400 0.239 0.000 2.123 682 D HA -0.209 4.431 4.640 -0.001 0.000 0.196 682 D C 1.772 178.098 176.300 0.043 0.000 0.992 682 D CA 1.430 55.519 54.000 0.148 0.000 0.833 682 D CB -0.190 40.718 40.800 0.180 0.000 0.954 682 D HN 0.436 nan 8.370 nan 0.000 0.455 683 Q N -0.424 119.398 119.800 0.037 0.000 2.415 683 Q HA 0.054 4.394 4.340 -0.001 0.000 0.206 683 Q C -0.156 175.821 176.000 -0.038 0.000 0.946 683 Q CA 0.123 55.929 55.803 0.005 0.000 0.951 683 Q CB 0.390 29.140 28.738 0.021 0.000 1.026 683 Q HN 0.078 nan 8.270 nan 0.000 0.510 684 K N -0.280 120.059 120.400 -0.102 0.000 3.125 684 K HA -0.190 4.130 4.320 -0.001 0.000 0.268 684 K C 0.165 176.706 176.600 -0.099 0.000 1.078 684 K CA 0.569 56.762 56.287 -0.158 0.000 0.775 684 K CB -1.941 30.491 32.500 -0.113 0.000 1.253 684 K HN 0.348 nan 8.250 nan 0.000 0.486 685 L N -0.659 120.518 121.223 -0.078 0.000 2.731 685 L HA 0.157 4.496 4.340 -0.001 0.000 0.240 685 L C 1.960 178.800 176.870 -0.051 0.000 1.120 685 L CA -0.354 54.464 54.840 -0.036 0.000 0.913 685 L CB 0.044 42.101 42.059 -0.003 0.000 1.213 685 L HN 0.105 nan 8.230 nan 0.000 0.515 686 I N -0.003 120.502 120.570 -0.109 0.000 2.286 686 I HA -0.089 4.081 4.170 -0.001 0.000 0.245 686 I C 0.775 176.594 176.117 -0.497 0.000 1.104 686 I CA 1.521 62.659 61.300 -0.270 0.000 1.397 686 I CB -0.352 37.420 38.000 -0.380 0.000 1.072 686 I HN -0.032 nan 8.210 nan 0.000 0.417 687 F N -0.713 119.154 119.950 -0.139 0.000 2.556 687 F HA 0.496 5.023 4.527 -0.000 0.000 0.327 687 F C 0.572 176.285 175.800 -0.146 0.000 1.059 687 F CA -0.564 57.319 58.000 -0.195 0.000 0.953 687 F CB 1.574 40.377 39.000 -0.328 0.000 1.227 687 F HN -0.339 nan 8.300 nan 0.000 0.478 688 T N 0.071 114.670 114.554 0.076 0.000 2.742 688 T HA 0.781 5.131 4.350 -0.001 0.000 0.282 688 T C -1.803 172.814 174.700 -0.139 0.000 1.025 688 T CA -0.530 61.568 62.100 -0.003 0.000 1.020 688 T CB 1.543 70.429 68.868 0.029 0.000 1.317 688 T HN 0.309 nan 8.240 nan 0.000 0.538 689 V N 1.402 121.190 119.914 -0.209 0.000 2.588 689 V HA 0.859 4.979 4.120 -0.001 0.000 0.304 689 V C 0.753 176.735 176.094 -0.187 0.000 1.042 689 V CA 0.416 62.474 62.300 -0.404 0.000 0.877 689 V CB 0.842 32.089 31.823 -0.960 0.000 0.996 689 V HN 1.314 nan 8.190 nan 0.000 0.425 690 G N 3.200 111.924 108.800 -0.125 0.000 2.513 690 G HA2 0.165 4.124 3.960 -0.001 0.000 0.182 690 G HA3 0.165 4.124 3.960 -0.001 0.000 0.182 690 G C -1.746 173.184 174.900 0.050 0.000 1.190 690 G CA -0.597 44.501 45.100 -0.004 0.000 0.987 690 G HN 0.535 nan 8.290 nan 0.000 0.479 691 Y N 1.726 122.015 120.300 -0.018 0.000 2.377 691 Y HA 0.622 5.172 4.550 -0.001 0.000 0.330 691 Y C 0.566 176.470 175.900 0.007 0.000 1.108 691 Y CA 0.083 58.181 58.100 -0.004 0.000 1.308 691 Y CB 1.490 39.954 38.460 0.007 0.000 1.216 691 Y HN 0.540 nan 8.280 nan 0.000 0.518 692 S N 6.661 121.967 115.700 -0.656 0.000 2.438 692 S HA 0.308 4.778 4.470 -0.001 0.000 0.316 692 S C 1.030 175.126 174.600 -0.839 0.000 1.084 692 S CA -0.740 57.148 58.200 -0.520 0.000 1.107 692 S CB 0.662 63.687 63.200 -0.293 0.000 0.981 692 S HN 1.002 nan 8.310 nan 0.000 0.466 693 R N 3.556 123.807 120.500 -0.415 0.000 2.075 693 R HA -0.036 4.304 4.340 -0.001 0.000 0.232 693 R C 1.617 177.856 176.300 -0.101 0.000 1.126 693 R CA 1.729 57.734 56.100 -0.159 0.000 0.963 693 R CB -0.432 29.913 30.300 0.076 0.000 0.858 693 R HN 0.666 nan 8.270 nan 0.000 0.435 694 V N 1.036 120.908 119.914 -0.069 0.000 2.295 694 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 694 V C 2.679 178.740 176.094 -0.054 0.000 1.049 694 V CA 2.152 64.438 62.300 -0.023 0.000 1.024 694 V CB -0.783 31.047 31.823 0.011 0.000 0.648 694 V HN 0.487 nan 8.190 nan 0.000 0.447 695 L N -0.390 120.767 121.223 -0.109 0.000 2.418 695 L HA 0.522 4.862 4.340 -0.001 0.000 0.218 695 L C 1.999 178.808 176.870 -0.102 0.000 1.125 695 L CA 1.367 56.150 54.840 -0.096 0.000 0.835 695 L CB -1.808 40.190 42.059 -0.102 0.000 0.953 695 L HN 0.783 nan 8.230 nan 0.000 0.454 696 G N -0.252 108.438 108.800 -0.182 0.000 2.273 696 G HA2 0.112 4.072 3.960 -0.001 0.000 0.280 696 G HA3 0.112 4.072 3.960 -0.001 0.000 0.280 696 G C 0.249 175.133 174.900 -0.026 0.000 1.047 696 G CA 0.951 45.997 45.100 -0.090 0.000 0.869 696 G HN 2.281 nan 8.290 nan 0.000 0.502 697 V N -4.481 115.328 119.914 -0.174 0.000 3.114 697 V HA 0.962 5.082 4.120 -0.001 0.000 0.308 697 V C 0.148 176.229 176.094 -0.022 0.000 1.168 697 V CA -0.192 62.094 62.300 -0.024 0.000 1.015 697 V CB 1.850 33.651 31.823 -0.036 0.000 1.050 697 V HN 0.539 nan 8.190 nan 0.000 0.433 698 S N 0.480 116.236 115.700 0.093 0.000 2.767 698 S HA 0.575 5.045 4.470 -0.001 0.000 0.300 698 S C -0.525 174.094 174.600 0.031 0.000 1.123 698 S CA 0.193 58.461 58.200 0.112 0.000 0.992 698 S CB 0.814 64.105 63.200 0.151 0.000 1.138 698 S HN 1.130 nan 8.310 nan 0.000 0.550 699 D N -0.037 120.373 120.400 0.017 0.000 2.772 699 D HA -0.126 4.514 4.640 -0.001 0.000 0.233 699 D C -0.298 175.991 176.300 -0.018 0.000 1.143 699 D CA 0.911 54.911 54.000 -0.001 0.000 0.700 699 D CB -1.908 38.912 40.800 0.034 0.000 1.076 699 D HN 0.384 nan 8.370 nan 0.000 0.430 700 V N -3.319 116.549 119.914 -0.077 0.000 3.074 700 V HA 0.642 4.761 4.120 -0.001 0.000 0.314 700 V C 0.661 176.628 176.094 -0.213 0.000 1.117 700 V CA -1.279 60.957 62.300 -0.108 0.000 1.014 700 V CB 2.446 34.210 31.823 -0.098 0.000 1.057 700 V HN 0.034 nan 8.190 nan 0.000 0.438 701 I N 3.248 123.668 120.570 -0.251 0.000 2.471 701 I HA 0.455 4.625 4.170 -0.001 0.000 0.286 701 I C 0.751 176.711 176.117 -0.261 0.000 1.079 701 I CA 0.509 61.609 61.300 -0.334 0.000 1.398 701 I CB 1.147 38.894 38.000 -0.423 0.000 1.403 701 I HN 1.034 nan 8.210 nan 0.000 0.530 702 T N 1.187 115.641 114.554 -0.167 0.000 2.916 702 T HA 0.464 4.813 4.350 -0.001 0.000 0.292 702 T C -0.552 174.164 174.700 0.027 0.000 1.064 702 T CA -0.882 61.164 62.100 -0.090 0.000 1.011 702 T CB 1.010 69.864 68.868 -0.025 0.000 1.152 702 T HN 0.405 nan 8.240 nan 0.000 0.510 703 W N 0.873 122.232 121.300 0.098 0.000 2.034 703 W HA 0.397 5.057 4.660 -0.000 0.000 0.357 703 W C 1.108 177.612 176.519 -0.025 0.000 1.326 703 W CA -0.088 57.237 57.345 -0.033 0.000 1.318 703 W CB 0.269 29.702 29.460 -0.045 0.000 1.193 703 W HN 0.760 nan 8.180 nan 0.000 0.620 704 N N 1.219 120.051 118.700 0.220 0.000 2.642 704 N HA 0.076 4.815 4.740 -0.001 0.000 0.308 704 N C -0.890 174.685 175.510 0.108 0.000 1.914 704 N CA 0.025 53.148 53.050 0.121 0.000 0.893 704 N CB -0.393 38.128 38.487 0.057 0.000 1.322 704 N HN 0.377 nan 8.380 nan 0.000 0.490 705 D N -0.074 120.405 120.400 0.133 0.000 3.041 705 D HA -0.204 4.435 4.640 -0.001 0.000 0.220 705 D C -0.590 175.759 176.300 0.082 0.000 1.157 705 D CA 0.882 54.940 54.000 0.097 0.000 0.876 705 D CB -1.221 39.620 40.800 0.068 0.000 1.107 705 D HN 0.493 nan 8.370 nan 0.000 0.422 706 I N 1.182 121.809 120.570 0.096 0.000 2.405 706 I HA 0.119 4.288 4.170 -0.001 0.000 0.280 706 I C 0.394 176.557 176.117 0.078 0.000 1.027 706 I CA -0.855 60.490 61.300 0.074 0.000 1.161 706 I CB 1.079 39.129 38.000 0.083 0.000 1.300 706 I HN -0.083 nan 8.210 nan 0.000 0.463 707 H N 5.600 124.648 119.070 -0.037 0.000 2.722 707 H HA 0.346 4.901 4.556 -0.001 0.000 0.328 707 H C -1.011 174.265 175.328 -0.086 0.000 1.067 707 H CA 0.296 56.297 56.048 -0.077 0.000 1.447 707 H CB 0.468 30.231 29.762 0.003 0.000 1.469 707 H HN 0.429 nan 8.280 nan 0.000 0.544 708 H N 2.970 121.378 119.070 -1.105 0.000 2.492 708 H HA 0.318 4.874 4.556 -0.000 0.000 0.345 708 H C -0.222 174.559 175.328 -0.913 0.000 1.136 708 H CA -0.973 54.586 56.048 -0.816 0.000 1.202 708 H CB 1.082 30.334 29.762 -0.850 0.000 1.524 708 H HN 0.457 nan 8.280 nan 0.000 0.506 709 K N 2.004 122.079 120.400 -0.542 0.000 2.310 709 K HA 0.095 4.414 4.320 -0.001 0.000 0.290 709 K C 0.361 176.995 176.600 0.058 0.000 1.077 709 K CA -0.052 56.023 56.287 -0.354 0.000 0.922 709 K CB 0.412 32.597 32.500 -0.524 0.000 1.057 709 K HN 0.820 nan 8.250 nan 0.000 0.479 710 T N -1.999 112.624 114.554 0.115 0.000 3.069 710 T HA 0.072 4.421 4.350 -0.001 0.000 0.252 710 T C 0.785 175.699 174.700 0.356 0.000 1.053 710 T CA -0.342 61.914 62.100 0.260 0.000 0.964 710 T CB 0.296 69.270 68.868 0.177 0.000 1.005 710 T HN 0.239 nan 8.240 nan 0.000 0.532 711 S N -0.325 115.523 115.700 0.246 0.000 2.568 711 S HA 0.539 5.009 4.470 -0.001 0.000 0.293 711 S C 0.797 175.306 174.600 -0.152 0.000 1.089 711 S CA -0.926 57.318 58.200 0.074 0.000 0.945 711 S CB 1.829 65.092 63.200 0.105 0.000 1.077 711 S HN 0.261 nan 8.310 nan 0.000 0.485 712 R N 1.232 121.430 120.500 -0.503 0.000 2.062 712 R HA 0.173 4.512 4.340 -0.001 0.000 0.226 712 R C -0.201 175.742 176.300 -0.594 0.000 1.125 712 R CA 1.239 56.895 56.100 -0.740 0.000 0.966 712 R CB -0.023 29.625 30.300 -1.087 0.000 0.861 712 R HN 0.543 nan 8.270 nan 0.000 0.433 713 F N -1.951 117.996 119.950 -0.005 0.000 2.572 713 F HA 0.478 5.004 4.527 -0.001 0.000 0.342 713 F C 1.317 177.142 175.800 0.041 0.000 1.064 713 F CA -0.337 57.685 58.000 0.036 0.000 1.008 713 F CB 1.493 40.499 39.000 0.010 0.000 1.303 713 F HN 0.240 nan 8.300 nan 0.000 0.492 714 G N -0.216 108.744 108.800 0.267 0.000 2.179 714 G HA2 0.254 4.213 3.960 -0.001 0.000 0.220 714 G HA3 0.254 4.213 3.960 -0.001 0.000 0.220 714 G C 0.554 175.505 174.900 0.085 0.000 0.990 714 G CA 0.045 45.234 45.100 0.150 0.000 0.646 714 G HN 1.834 nan 8.290 nan 0.000 0.517 715 G N -0.202 108.642 108.800 0.073 0.000 2.752 715 G HA2 0.065 4.025 3.960 -0.001 0.000 0.234 715 G HA3 0.065 4.025 3.960 -0.001 0.000 0.234 715 G C -0.804 174.059 174.900 -0.063 0.000 1.367 715 G CA 0.392 45.497 45.100 0.009 0.000 0.879 715 G HN 0.671 nan 8.290 nan 0.000 0.563 716 P HA -0.032 nan 4.420 nan 0.000 0.218 716 P C 1.512 178.661 177.300 -0.252 0.000 1.148 716 P CA 1.811 64.794 63.100 -0.194 0.000 0.822 716 P CB -0.003 31.598 31.700 -0.164 0.000 0.784 717 E N -0.746 119.372 120.200 -0.138 0.000 2.153 717 E HA -0.147 4.202 4.350 -0.001 0.000 0.194 717 E C 0.938 177.521 176.600 -0.028 0.000 0.988 717 E CA 1.072 57.413 56.400 -0.099 0.000 0.811 717 E CB -0.152 29.532 29.700 -0.026 0.000 0.746 717 E HN 0.064 nan 8.360 nan 0.000 0.466 718 M N -0.061 119.557 119.600 0.030 0.000 2.475 718 M HA 0.073 4.553 4.480 -0.001 0.000 0.283 718 M C -0.647 175.834 176.300 0.301 0.000 1.165 718 M CA -0.172 55.238 55.300 0.183 0.000 0.976 718 M CB -0.495 32.184 32.600 0.132 0.000 1.428 718 M HN 0.077 nan 8.290 nan 0.000 0.495 719 Y N -0.378 119.923 120.300 0.001 0.000 3.389 719 Y HA -0.127 4.422 4.550 -0.000 0.000 0.213 719 Y C 0.968 176.806 175.900 -0.102 0.000 1.272 719 Y CA 0.761 58.852 58.100 -0.015 0.000 1.444 719 Y CB -2.157 36.323 38.460 0.033 0.000 1.445 719 Y HN 0.391 nan 8.280 nan 0.000 0.583 720 G N -2.237 106.531 108.800 -0.053 0.000 3.086 720 G HA2 0.644 4.603 3.960 -0.001 0.000 0.282 720 G HA3 0.644 4.603 3.960 -0.001 0.000 0.282 720 G C -1.307 173.460 174.900 -0.222 0.000 1.343 720 G CA -1.057 43.987 45.100 -0.094 0.000 0.895 720 G HN 0.028 nan 8.290 nan 0.000 0.557 721 Y N 0.573 120.832 120.300 -0.068 0.000 2.432 721 Y HA 0.481 5.031 4.550 -0.001 0.000 0.322 721 Y C -1.645 174.278 175.900 0.039 0.000 1.246 721 Y CA -1.882 56.214 58.100 -0.007 0.000 1.268 721 Y CB 1.774 40.233 38.460 -0.001 0.000 1.276 721 Y HN 0.237 nan 8.280 nan 0.000 0.499 722 P HA 0.062 nan 4.420 nan 0.000 0.274 722 P C -1.005 176.364 177.300 0.114 0.000 1.231 722 P CA 0.023 63.256 63.100 0.220 0.000 0.790 722 P CB 1.202 32.977 31.700 0.125 0.000 0.951 723 D N 2.503 122.990 120.400 0.146 0.000 2.351 723 D HA 0.206 4.846 4.640 -0.001 0.000 0.235 723 D C -2.135 174.260 176.300 0.158 0.000 1.331 723 D CA -1.626 52.415 54.000 0.068 0.000 0.959 723 D CB 0.736 41.495 40.800 -0.068 0.000 1.432 723 D HN -0.040 nan 8.370 nan 0.000 0.544 724 P HA -0.020 nan 4.420 nan 0.000 0.221 724 P C 0.969 178.337 177.300 0.114 0.000 1.145 724 P CA 0.732 63.891 63.100 0.100 0.000 0.795 724 P CB 0.496 32.221 31.700 0.041 0.000 0.775 725 S N -2.489 113.267 115.700 0.093 0.000 2.524 725 S HA -0.015 4.454 4.470 -0.001 0.000 0.216 725 S C 1.455 176.097 174.600 0.070 0.000 0.987 725 S CA -0.237 58.000 58.200 0.061 0.000 0.909 725 S CB -0.696 62.521 63.200 0.028 0.000 0.781 725 S HN 0.182 nan 8.310 nan 0.000 0.521 726 Y N 2.984 123.297 120.300 0.021 0.000 2.114 726 Y HA -0.079 4.470 4.550 -0.001 0.000 0.284 726 Y C 1.671 177.577 175.900 0.010 0.000 1.143 726 Y CA 1.354 59.449 58.100 -0.009 0.000 1.135 726 Y CB -0.595 37.814 38.460 -0.085 0.000 0.980 726 Y HN 0.138 nan 8.280 nan 0.000 0.499 727 L N 0.490 121.575 121.223 -0.230 0.000 2.079 727 L HA -0.247 4.092 4.340 -0.001 0.000 0.210 727 L C 2.631 179.332 176.870 -0.283 0.000 1.081 727 L CA 2.033 56.661 54.840 -0.353 0.000 0.752 727 L CB -0.667 41.328 42.059 -0.107 0.000 0.896 727 L HN 0.206 nan 8.230 nan 0.000 0.433 728 K N 0.533 120.844 120.400 -0.148 0.000 2.026 728 K HA -0.189 4.131 4.320 -0.001 0.000 0.208 728 K C 2.302 178.817 176.600 -0.141 0.000 1.048 728 K CA 1.348 57.569 56.287 -0.110 0.000 0.929 728 K CB 0.004 32.474 32.500 -0.051 0.000 0.713 728 K HN 0.197 nan 8.250 nan 0.000 0.439 729 R N 0.153 120.557 120.500 -0.160 0.000 2.096 729 R HA -0.095 4.245 4.340 -0.001 0.000 0.235 729 R C 2.365 178.560 176.300 -0.174 0.000 1.127 729 R CA 1.297 57.319 56.100 -0.130 0.000 0.968 729 R CB -0.425 29.835 30.300 -0.067 0.000 0.861 729 R HN 0.134 nan 8.270 nan 0.000 0.440 730 V N 1.363 121.067 119.914 -0.350 0.000 2.548 730 V HA -0.189 3.931 4.120 -0.001 0.000 0.249 730 V C 1.811 177.778 176.094 -0.210 0.000 1.055 730 V CA 1.646 63.755 62.300 -0.317 0.000 1.065 730 V CB -0.169 31.322 31.823 -0.553 0.000 0.681 730 V HN 0.239 nan 8.190 nan 0.000 0.462 731 K N -0.296 119.980 120.400 -0.207 0.000 2.097 731 K HA -0.195 4.125 4.320 -0.001 0.000 0.206 731 K C 2.031 178.578 176.600 -0.088 0.000 1.049 731 K CA 1.947 58.155 56.287 -0.131 0.000 0.933 731 K CB -0.133 32.295 32.500 -0.119 0.000 0.717 731 K HN 0.595 nan 8.250 nan 0.000 0.442 732 E N 0.670 120.819 120.200 -0.085 0.000 2.106 732 E HA -0.180 4.170 4.350 -0.001 0.000 0.192 732 E C 1.841 178.415 176.600 -0.043 0.000 0.984 732 E CA 1.047 57.414 56.400 -0.055 0.000 0.806 732 E CB 0.083 29.753 29.700 -0.050 0.000 0.750 732 E HN 0.330 nan 8.360 nan 0.000 0.458 733 E N 0.570 120.741 120.200 -0.049 0.000 2.106 733 E HA -0.162 4.188 4.350 -0.001 0.000 0.192 733 E C 2.118 178.706 176.600 -0.021 0.000 0.984 733 E CA 0.698 57.083 56.400 -0.026 0.000 0.806 733 E CB -0.006 29.684 29.700 -0.017 0.000 0.750 733 E HN 0.211 nan 8.360 nan 0.000 0.458 734 L N 0.973 122.175 121.223 -0.036 0.000 2.056 734 L HA -0.162 4.177 4.340 -0.001 0.000 0.207 734 L C 2.568 179.428 176.870 -0.017 0.000 1.078 734 L CA 1.108 55.934 54.840 -0.023 0.000 0.749 734 L CB -0.238 41.800 42.059 -0.035 0.000 0.901 734 L HN 0.015 nan 8.230 nan 0.000 0.433 735 K N 0.458 120.843 120.400 -0.025 0.000 2.152 735 K HA -0.198 4.121 4.320 -0.001 0.000 0.206 735 K C 2.035 178.628 176.600 -0.012 0.000 1.048 735 K CA 1.310 57.586 56.287 -0.019 0.000 0.933 735 K CB -0.086 32.399 32.500 -0.024 0.000 0.721 735 K HN 0.286 nan 8.250 nan 0.000 0.447 736 A N 1.138 123.951 122.820 -0.011 0.000 2.067 736 A HA -0.104 4.215 4.320 -0.001 0.000 0.219 736 A C 1.457 179.041 177.584 0.000 0.000 1.158 736 A CA 1.256 53.290 52.037 -0.005 0.000 0.661 736 A CB -0.136 18.862 19.000 -0.003 0.000 0.801 736 A HN 0.269 nan 8.150 nan 0.000 0.452 737 K N -1.366 119.035 120.400 0.002 0.000 2.387 737 K HA 0.247 4.566 4.320 -0.001 0.000 0.198 737 K C 0.853 177.456 176.600 0.005 0.000 1.022 737 K CA 0.497 56.788 56.287 0.006 0.000 1.128 737 K CB 0.209 32.715 32.500 0.010 0.000 0.853 737 K HN 0.623 nan 8.250 nan 0.000 0.523 738 G N 2.035 110.836 108.800 0.002 0.000 2.132 738 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.234 738 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.234 738 G C 0.003 174.905 174.900 0.004 0.000 0.989 738 G CA -0.278 44.823 45.100 0.002 0.000 0.676 738 G HN 0.271 nan 8.290 nan 0.000 0.522 739 I N 0.849 121.421 120.570 0.003 0.000 2.354 739 I HA 0.595 4.765 4.170 -0.001 0.000 0.286 739 I C 0.254 176.368 176.117 -0.005 0.000 1.007 739 I CA -0.392 60.911 61.300 0.005 0.000 1.167 739 I CB 1.516 39.525 38.000 0.015 0.000 1.320 739 I HN 0.197 nan 8.210 nan 0.000 0.458 740 E N 0.000 120.197 120.200 -0.006 0.000 2.725 740 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 740 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 740 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 740 E HN 0.000 nan 8.360 nan 0.000 0.440