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_A 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 0.000 175.995 176.000 -0.009 0.000 1.003 606 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 606 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 607 K N 0.592 120.983 120.400 -0.015 0.000 2.443 607 K HA 0.631 4.950 4.320 -0.001 0.000 0.252 607 K C -0.378 176.203 176.600 -0.032 0.000 0.933 607 K CA -0.105 56.168 56.287 -0.023 0.000 0.792 607 K CB 1.815 34.301 32.500 -0.024 0.000 1.185 607 K HN 0.270 nan 8.250 nan 0.000 0.425 608 G N 1.119 109.895 108.800 -0.040 0.000 2.702 608 G HA2 0.171 4.130 3.960 -0.001 0.000 0.254 608 G HA3 0.171 4.130 3.960 -0.001 0.000 0.254 608 G C -0.259 174.605 174.900 -0.059 0.000 1.380 608 G CA -0.589 44.486 45.100 -0.042 0.000 1.042 608 G HN 0.750 nan 8.290 nan 0.000 0.557 609 N N -0.902 117.768 118.700 -0.049 0.000 2.416 609 N HA 0.057 4.797 4.740 -0.001 0.000 0.267 609 N C 0.240 175.781 175.510 0.053 0.000 1.294 609 N CA -0.476 52.534 53.050 -0.066 0.000 0.891 609 N CB 0.309 38.688 38.487 -0.180 0.000 1.238 609 N HN 0.578 nan 8.380 nan 0.000 0.508 610 Q N 1.522 121.318 119.800 -0.007 0.000 2.333 610 Q HA 0.085 4.425 4.340 -0.001 0.000 0.299 610 Q C -1.888 174.108 176.000 -0.006 0.000 1.067 610 Q CA -0.939 54.852 55.803 -0.021 0.000 0.943 610 Q CB 0.674 29.343 28.738 -0.115 0.000 1.233 610 Q HN 0.224 nan 8.270 nan 0.000 0.401 611 P HA -0.038 nan 4.420 nan 0.000 0.271 611 P C -0.966 176.344 177.300 0.016 0.000 1.244 611 P CA 0.139 63.252 63.100 0.022 0.000 0.793 611 P CB 0.424 32.113 31.700 -0.019 0.000 0.984 612 E N -0.474 119.767 120.200 0.068 0.000 2.398 612 E HA 0.433 4.783 4.350 -0.001 0.000 0.263 612 E C 0.595 177.237 176.600 0.071 0.000 1.046 612 E CA 0.249 56.681 56.400 0.053 0.000 0.908 612 E CB 0.162 29.897 29.700 0.059 0.000 0.963 612 E HN 0.707 nan 8.360 nan 0.000 0.431 613 G N 0.576 109.455 108.800 0.132 0.000 2.327 613 G HA2 0.267 4.226 3.960 -0.001 0.000 0.291 613 G HA3 0.267 4.226 3.960 -0.001 0.000 0.291 613 G C -1.282 173.846 174.900 0.379 0.000 1.290 613 G CA -0.305 44.918 45.100 0.205 0.000 0.857 613 G HN 0.571 nan 8.290 nan 0.000 0.520 614 S N -1.345 114.560 115.700 0.341 0.000 2.599 614 S HA 0.825 5.294 4.470 -0.001 0.000 0.294 614 S C -0.465 174.124 174.600 -0.019 0.000 1.094 614 S CA -0.556 57.785 58.200 0.235 0.000 0.931 614 S CB 2.137 65.404 63.200 0.111 0.000 1.093 614 S HN 1.288 nan 8.310 nan 0.000 0.488 615 M N 3.086 122.463 119.600 -0.371 0.000 2.197 615 M HA 0.638 5.117 4.480 -0.001 0.000 0.301 615 M C -1.518 174.606 176.300 -0.293 0.000 0.987 615 M CA -0.719 54.194 55.300 -0.645 0.000 0.921 615 M CB 1.504 33.262 32.600 -1.402 0.000 1.569 615 M HN 0.901 nan 8.290 nan 0.000 0.431 616 V N 2.016 121.802 119.914 -0.212 0.000 3.102 616 V HA 0.895 5.015 4.120 -0.001 0.000 0.312 616 V C -1.327 174.794 176.094 0.044 0.000 1.135 616 V CA -0.718 61.579 62.300 -0.005 0.000 1.022 616 V CB 2.009 33.804 31.823 -0.047 0.000 1.056 616 V HN 0.938 nan 8.190 nan 0.000 0.436 617 F N -0.658 119.270 119.950 -0.035 0.000 2.643 617 F HA 0.957 5.484 4.527 -0.000 0.000 0.314 617 F C -0.542 175.238 175.800 -0.033 0.000 1.096 617 F CA -0.233 57.731 58.000 -0.060 0.000 0.953 617 F CB 1.534 40.527 39.000 -0.012 0.000 1.345 617 F HN 0.927 nan 8.300 nan 0.000 0.468 618 T N 0.719 115.197 114.554 -0.127 0.000 2.754 618 T HA 0.745 5.094 4.350 -0.001 0.000 0.296 618 T C -1.783 172.961 174.700 0.074 0.000 1.205 618 T CA -0.065 61.910 62.100 -0.208 0.000 1.009 618 T CB 1.522 70.299 68.868 -0.151 0.000 1.368 618 T HN 1.587 nan 8.240 nan 0.000 0.509 619 V N 0.038 119.980 119.914 0.047 0.000 2.962 619 V HA 0.959 5.079 4.120 -0.001 0.000 0.313 619 V C -0.395 175.738 176.094 0.064 0.000 1.099 619 V CA -0.635 61.725 62.300 0.101 0.000 0.971 619 V CB 1.541 33.443 31.823 0.131 0.000 1.028 619 V HN 0.923 nan 8.190 nan 0.000 0.430 620 S N 2.300 118.044 115.700 0.074 0.000 2.568 620 S HA 0.561 5.030 4.470 -0.001 0.000 0.302 620 S C 0.637 175.273 174.600 0.060 0.000 1.082 620 S CA -0.826 57.412 58.200 0.062 0.000 1.009 620 S CB 2.108 65.351 63.200 0.071 0.000 1.069 620 S HN 0.841 nan 8.310 nan 0.000 0.500 621 R N 1.023 121.554 120.500 0.052 0.000 2.276 621 R HA 0.091 4.431 4.340 -0.001 0.000 0.203 621 R C -0.246 176.085 176.300 0.051 0.000 1.017 621 R CA 0.382 56.512 56.100 0.050 0.000 1.010 621 R CB -0.129 30.194 30.300 0.039 0.000 0.900 621 R HN 0.622 nan 8.270 nan 0.000 0.469 622 D N 0.644 121.076 120.400 0.053 0.000 2.362 622 D HA 0.087 4.727 4.640 -0.001 0.000 0.242 622 D C -0.072 176.258 176.300 0.051 0.000 1.132 622 D CA 0.501 54.536 54.000 0.058 0.000 0.907 622 D CB 1.265 42.109 40.800 0.072 0.000 1.195 622 D HN -0.088 nan 8.370 nan 0.000 0.429 623 S N 0.259 115.995 115.700 0.061 0.000 2.651 623 S HA 0.494 4.964 4.470 -0.001 0.000 0.291 623 S C 0.215 174.815 174.600 -0.001 0.000 1.141 623 S CA -0.769 57.464 58.200 0.055 0.000 1.027 623 S CB 1.057 64.306 63.200 0.082 0.000 1.043 623 S HN 0.219 nan 8.310 nan 0.000 0.530 624 L N 2.350 123.541 121.223 -0.053 0.000 2.343 624 L HA 0.418 4.757 4.340 -0.001 0.000 0.275 624 L C -2.383 174.511 176.870 0.041 0.000 1.056 624 L CA -2.458 52.276 54.840 -0.177 0.000 0.804 624 L CB 0.790 42.554 42.059 -0.492 0.000 1.203 624 L HN 0.322 nan 8.230 nan 0.000 0.440 625 P HA 0.014 nan 4.420 nan 0.000 0.262 625 P C 0.717 178.102 177.300 0.142 0.000 1.182 625 P CA 0.880 64.079 63.100 0.165 0.000 0.761 625 P CB 0.639 32.477 31.700 0.230 0.000 0.795 626 G N 2.256 111.069 108.800 0.021 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 0.031 174.644 174.900 -0.479 0.000 0.990 626 G CA -0.255 44.720 45.100 -0.207 0.000 0.627 626 G HN 0.507 nan 8.290 nan 0.000 0.522 627 Y N 0.638 121.001 120.300 0.106 0.000 2.577 627 Y HA 0.500 5.050 4.550 -0.001 0.000 0.307 627 Y C 1.320 177.314 175.900 0.156 0.000 0.940 627 Y CA -0.277 57.942 58.100 0.198 0.000 1.132 627 Y CB 0.602 39.153 38.460 0.152 0.000 1.184 627 Y HN 0.187 nan 8.280 nan 0.000 0.611 628 E N -0.345 119.929 120.200 0.124 0.000 2.267 628 E HA -0.129 4.221 4.350 -0.001 0.000 0.197 628 E C 1.699 178.263 176.600 -0.060 0.000 0.998 628 E CA 1.332 57.757 56.400 0.041 0.000 0.830 628 E CB 0.049 29.755 29.700 0.010 0.000 0.751 628 E HN 0.224 nan 8.360 nan 0.000 0.491 629 S N -0.346 115.220 115.700 -0.224 0.000 2.603 629 S HA 0.116 4.586 4.470 -0.001 0.000 0.220 629 S C -0.217 173.934 174.600 -0.747 0.000 0.967 629 S CA 0.251 58.106 58.200 -0.574 0.000 0.920 629 S CB 0.039 62.687 63.200 -0.920 0.000 0.773 629 S HN 0.071 nan 8.310 nan 0.000 0.529 630 F N -0.032 119.952 119.950 0.057 0.000 2.603 630 F HA 0.651 5.178 4.527 -0.001 0.000 0.317 630 F C 0.939 176.751 175.800 0.020 0.000 1.066 630 F CA -1.371 56.652 58.000 0.038 0.000 0.941 630 F CB 0.434 39.459 39.000 0.042 0.000 1.291 630 F HN -0.037 nan 8.300 nan 0.000 0.472 631 G N -0.226 108.701 108.800 0.213 0.000 2.516 631 G HA2 0.503 4.463 3.960 -0.001 0.000 0.276 631 G HA3 0.503 4.463 3.960 -0.001 0.000 0.276 631 G C -1.074 173.870 174.900 0.073 0.000 1.390 631 G CA -0.361 44.808 45.100 0.115 0.000 1.050 631 G HN 0.522 nan 8.290 nan 0.000 0.519 632 T N 0.303 114.886 114.554 0.049 0.000 2.841 632 T HA 0.431 4.781 4.350 -0.001 0.000 0.285 632 T C -0.078 174.660 174.700 0.065 0.000 0.991 632 T CA -0.122 61.991 62.100 0.021 0.000 0.966 632 T CB 1.284 70.163 68.868 0.017 0.000 0.962 632 T HN 0.317 nan 8.240 nan 0.000 0.438 633 I N 2.980 123.574 120.570 0.041 0.000 2.395 633 I HA 0.342 4.511 4.170 -0.001 0.000 0.289 633 I C -0.282 175.877 176.117 0.070 0.000 1.023 633 I CA -0.610 60.738 61.300 0.079 0.000 1.350 633 I CB 1.080 39.081 38.000 0.001 0.000 1.409 633 I HN 0.242 nan 8.210 nan 0.000 0.507 634 V N 7.978 127.934 119.914 0.070 0.000 2.350 634 V HA 0.408 4.528 4.120 -0.001 0.000 0.285 634 V C 0.050 176.088 176.094 -0.093 0.000 1.014 634 V CA -0.434 61.815 62.300 -0.085 0.000 0.831 634 V CB 1.340 33.154 31.823 -0.015 0.000 1.000 634 V HN 0.464 nan 8.190 nan 0.000 0.433 635 I N 4.069 124.507 120.570 -0.220 0.000 2.359 635 I HA 0.460 4.630 4.170 -0.001 0.000 0.294 635 I C 0.164 176.062 176.117 -0.366 0.000 0.987 635 I CA -0.028 61.110 61.300 -0.271 0.000 1.225 635 I CB 1.863 39.643 38.000 -0.368 0.000 1.366 635 I HN 0.503 nan 8.210 nan 0.000 0.466 636 T N 5.269 119.613 114.554 -0.350 0.000 2.786 636 T HA 0.468 4.817 4.350 -0.001 0.000 0.283 636 T C -0.836 173.679 174.700 -0.309 0.000 0.992 636 T CA -0.498 61.453 62.100 -0.249 0.000 0.954 636 T CB 0.468 69.263 68.868 -0.122 0.000 0.934 636 T HN 0.128 nan 8.240 nan 0.000 0.440 637 Y N 1.445 121.742 120.300 -0.006 0.000 2.328 637 Y HA 0.551 5.100 4.550 -0.001 0.000 0.337 637 Y C 0.756 176.637 175.900 -0.033 0.000 1.008 637 Y CA -0.912 57.194 58.100 0.010 0.000 1.129 637 Y CB 1.731 40.322 38.460 0.218 0.000 1.185 637 Y HN 0.566 nan 8.280 nan 0.000 0.476 638 S N 5.604 121.381 115.700 0.128 0.000 2.718 638 S HA 0.602 5.072 4.470 -0.001 0.000 0.294 638 S C -1.112 173.505 174.600 0.028 0.000 1.157 638 S CA -0.836 57.386 58.200 0.037 0.000 1.121 638 S CB -0.248 62.968 63.200 0.027 0.000 1.015 638 S HN 0.497 nan 8.310 nan 0.000 0.479 639 M N 3.866 123.420 119.600 -0.077 0.000 2.336 639 M HA 0.487 4.966 4.480 -0.001 0.000 0.342 639 M C -0.106 176.157 176.300 -0.063 0.000 1.128 639 M CA -0.515 54.725 55.300 -0.101 0.000 1.016 639 M CB 1.331 33.721 32.600 -0.350 0.000 1.665 639 M HN 0.475 nan 8.290 nan 0.000 0.445 640 K N 1.272 121.667 120.400 -0.008 0.000 2.185 640 K HA 0.621 4.941 4.320 -0.001 0.000 0.271 640 K C 0.112 176.708 176.600 -0.008 0.000 1.013 640 K CA -0.464 55.816 56.287 -0.010 0.000 0.943 640 K CB 1.096 33.596 32.500 -0.000 0.000 0.998 640 K HN 0.836 nan 8.250 nan 0.000 0.468 641 A N 1.615 124.381 122.820 -0.089 0.000 2.555 641 A HA 0.421 4.740 4.320 -0.001 0.000 0.233 641 A C 0.512 177.838 177.584 -0.431 0.000 1.060 641 A CA 0.802 52.691 52.037 -0.246 0.000 0.759 641 A CB 0.066 18.947 19.000 -0.199 0.000 0.995 641 A HN 0.841 nan 8.150 nan 0.000 0.506 642 G N -0.341 107.833 108.800 -1.043 0.000 2.634 642 G HA2 0.527 4.487 3.960 -0.001 0.000 0.309 642 G HA3 0.527 4.487 3.960 -0.001 0.000 0.309 642 G C -1.317 173.051 174.900 -0.887 0.000 1.299 642 G CA -0.642 43.954 45.100 -0.839 0.000 0.798 642 G HN 0.605 nan 8.290 nan 0.000 0.490 643 I N 0.976 121.337 120.570 -0.348 0.000 2.436 643 I HA 0.335 4.505 4.170 -0.001 0.000 0.289 643 I C 0.196 176.407 176.117 0.156 0.000 1.010 643 I CA -0.627 60.611 61.300 -0.103 0.000 1.098 643 I CB 1.286 39.261 38.000 -0.042 0.000 1.266 643 I HN 0.546 nan 8.210 nan 0.000 0.434 644 Q N 3.472 123.410 119.800 0.230 0.000 2.315 644 Q HA 0.124 4.464 4.340 -0.001 0.000 0.289 644 Q C 0.573 176.768 176.000 0.324 0.000 1.044 644 Q CA 0.358 56.342 55.803 0.302 0.000 0.920 644 Q CB 0.771 29.611 28.738 0.169 0.000 1.214 644 Q HN 0.778 nan 8.270 nan 0.000 0.392 645 T N -1.499 113.357 114.554 0.503 0.000 2.884 645 T HA 0.168 4.517 4.350 -0.001 0.000 0.277 645 T C 0.888 175.636 174.700 0.080 0.000 0.976 645 T CA -0.924 61.280 62.100 0.174 0.000 0.956 645 T CB 0.829 69.719 68.868 0.037 0.000 1.113 645 T HN 0.460 nan 8.240 nan 0.000 0.554 646 E N 0.376 120.582 120.200 0.011 0.000 2.333 646 E HA -0.082 4.268 4.350 -0.001 0.000 0.198 646 E C 1.640 178.204 176.600 -0.059 0.000 1.007 646 E CA 0.600 56.994 56.400 -0.009 0.000 0.845 646 E CB -0.081 29.612 29.700 -0.011 0.000 0.766 646 E HN 0.600 nan 8.360 nan 0.000 0.507 647 E N 0.159 120.263 120.200 -0.159 0.000 2.482 647 E HA 0.009 4.359 4.350 -0.001 0.000 0.196 647 E C 0.203 176.617 176.600 -0.309 0.000 1.047 647 E CA 0.388 56.632 56.400 -0.259 0.000 0.869 647 E CB -0.133 29.354 29.700 -0.355 0.000 0.836 647 E HN 0.489 nan 8.360 nan 0.000 0.520 648 H N -0.549 118.518 119.070 -0.005 0.000 2.651 648 H HA 0.165 4.720 4.556 -0.001 0.000 0.353 648 H C -1.487 173.840 175.328 -0.002 0.000 1.178 648 H CA -2.025 54.015 56.048 -0.013 0.000 1.224 648 H CB 1.590 31.344 29.762 -0.013 0.000 1.702 648 H HN -0.210 nan 8.280 nan 0.000 0.550 649 P HA -0.088 nan 4.420 nan 0.000 0.225 649 P C 0.052 177.392 177.300 0.066 0.000 1.156 649 P CA 1.231 64.376 63.100 0.075 0.000 0.787 649 P CB 0.451 32.187 31.700 0.060 0.000 0.802 650 N N -0.440 118.310 118.700 0.084 0.000 2.765 650 N HA 0.273 5.013 4.740 -0.001 0.000 0.277 650 N C -2.871 172.688 175.510 0.081 0.000 1.750 650 N CA -2.402 50.688 53.050 0.067 0.000 0.827 650 N CB 0.162 38.682 38.487 0.056 0.000 1.200 650 N HN -0.127 nan 8.380 nan 0.000 0.494 651 P HA 0.150 nan 4.420 nan 0.000 0.264 651 P C 0.890 178.231 177.300 0.068 0.000 1.183 651 P CA 0.947 64.101 63.100 0.091 0.000 0.763 651 P CB 0.609 32.347 31.700 0.063 0.000 0.807 652 G N 0.645 109.489 108.800 0.073 0.000 2.234 652 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.235 652 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.235 652 G C 0.236 175.157 174.900 0.035 0.000 0.997 652 G CA 0.035 45.162 45.100 0.045 0.000 0.623 652 G HN 0.759 nan 8.290 nan 0.000 0.514 653 K N 1.260 121.689 120.400 0.050 0.000 2.172 653 K HA 0.660 4.980 4.320 -0.001 0.000 0.276 653 K C 0.901 177.525 176.600 0.040 0.000 1.013 653 K CA -0.486 55.824 56.287 0.039 0.000 0.913 653 K CB 0.542 33.071 32.500 0.048 0.000 1.055 653 K HN 0.540 nan 8.250 nan 0.000 0.461 654 R N 1.870 122.362 120.500 -0.014 0.000 2.641 654 R HA 0.273 4.612 4.340 -0.001 0.000 0.269 654 R C -0.364 175.921 176.300 -0.024 0.000 1.074 654 R CA -0.151 55.889 56.100 -0.100 0.000 1.133 654 R CB 0.403 30.632 30.300 -0.118 0.000 1.029 654 R HN 0.758 nan 8.270 nan 0.000 0.488 655 Y N -0.774 119.474 120.300 -0.087 0.000 2.512 655 Y HA 0.592 5.141 4.550 -0.001 0.000 0.348 655 Y C -2.771 173.070 175.900 -0.098 0.000 0.990 655 Y CA -3.576 54.462 58.100 -0.102 0.000 1.033 655 Y CB 0.897 39.270 38.460 -0.145 0.000 1.259 655 Y HN 0.424 nan 8.280 nan 0.000 0.461 656 P HA 0.321 nan 4.420 nan 0.000 0.276 656 P C 0.112 177.426 177.300 0.024 0.000 1.261 656 P CA -0.113 62.969 63.100 -0.028 0.000 0.800 656 P CB 1.115 32.800 31.700 -0.025 0.000 1.066 657 G N -0.321 108.458 108.800 -0.034 0.000 2.616 657 G HA2 0.531 4.491 3.960 -0.001 0.000 0.268 657 G HA3 0.531 4.491 3.960 -0.001 0.000 0.268 657 G C -0.937 173.905 174.900 -0.097 0.000 1.213 657 G CA -0.562 44.509 45.100 -0.049 0.000 0.926 657 G HN 0.559 nan 8.290 nan 0.000 0.523 658 I N -0.945 119.522 120.570 -0.172 0.000 2.722 658 I HA 0.366 4.535 4.170 -0.001 0.000 0.295 658 I C -1.424 174.572 176.117 -0.202 0.000 1.161 658 I CA -0.874 60.292 61.300 -0.223 0.000 1.032 658 I CB 2.344 40.105 38.000 -0.398 0.000 1.244 658 I HN 0.422 nan 8.210 nan 0.000 0.421 659 Q N 6.342 126.073 119.800 -0.115 0.000 2.330 659 Q HA 0.636 4.976 4.340 -0.001 0.000 0.269 659 Q C -1.320 174.688 176.000 0.013 0.000 1.022 659 Q CA -0.743 55.033 55.803 -0.044 0.000 0.796 659 Q CB 2.164 30.897 28.738 -0.009 0.000 1.271 659 Q HN 0.305 nan 8.270 nan 0.000 0.450 660 R N 1.099 121.659 120.500 0.100 0.000 2.651 660 R HA 0.712 5.052 4.340 -0.001 0.000 0.278 660 R C -1.020 175.436 176.300 0.259 0.000 1.010 660 R CA -0.666 55.574 56.100 0.233 0.000 0.896 660 R CB 2.293 32.795 30.300 0.336 0.000 1.211 660 R HN 0.602 nan 8.270 nan 0.000 0.456 661 T N 1.014 115.681 114.554 0.190 0.000 2.824 661 T HA 0.722 5.072 4.350 -0.001 0.000 0.282 661 T C -0.671 173.977 174.700 -0.086 0.000 0.993 661 T CA -0.547 61.544 62.100 -0.016 0.000 0.967 661 T CB 1.887 70.696 68.868 -0.098 0.000 0.960 661 T HN 0.646 nan 8.240 nan 0.000 0.441 662 A N 2.745 125.433 122.820 -0.219 0.000 2.384 662 A HA 0.898 5.218 4.320 -0.001 0.000 0.312 662 A C -1.791 175.502 177.584 -0.485 0.000 1.113 662 A CA -0.733 51.200 52.037 -0.174 0.000 0.779 662 A CB 1.065 20.186 19.000 0.202 0.000 1.307 662 A HN 0.793 nan 8.150 nan 0.000 0.436 663 Y N -0.270 120.069 120.300 0.065 0.000 2.462 663 Y HA 0.693 5.243 4.550 -0.001 0.000 0.346 663 Y C -0.273 175.657 175.900 0.049 0.000 0.976 663 Y CA -0.545 57.575 58.100 0.033 0.000 1.044 663 Y CB 2.078 40.553 38.460 0.025 0.000 1.230 663 Y HN 0.554 nan 8.280 nan 0.000 0.455 664 L N 4.575 125.841 121.223 0.071 0.000 2.393 664 L HA 0.602 4.942 4.340 -0.001 0.000 0.260 664 L C -2.678 174.061 176.870 -0.218 0.000 1.002 664 L CA -2.385 52.430 54.840 -0.041 0.000 0.818 664 L CB 3.048 45.078 42.059 -0.049 0.000 1.369 664 L HN 0.350 nan 8.230 nan 0.000 0.412 665 P HA 0.031 nan 4.420 nan 0.000 0.275 665 P C -1.040 176.085 177.300 -0.291 0.000 1.227 665 P CA -0.152 62.697 63.100 -0.417 0.000 0.781 665 P CB 0.945 32.144 31.700 -0.836 0.000 0.906 666 D N 2.646 122.959 120.400 -0.145 0.000 2.713 666 D HA 0.061 4.701 4.640 -0.001 0.000 0.229 666 D C -0.071 176.116 176.300 -0.188 0.000 1.136 666 D CA -0.120 53.822 54.000 -0.097 0.000 1.010 666 D CB -0.942 39.874 40.800 0.028 0.000 1.084 666 D HN 0.279 nan 8.370 nan 0.000 0.495 667 N N -0.485 117.950 118.700 -0.442 0.000 2.966 667 N HA 0.183 4.922 4.740 -0.001 0.000 0.314 667 N C 0.844 176.133 175.510 -0.369 0.000 1.397 667 N CA -0.796 51.839 53.050 -0.692 0.000 0.776 667 N CB 0.829 38.352 38.487 -1.607 0.000 1.576 667 N HN -0.080 nan 8.380 nan 0.000 0.592 668 K N -0.170 120.056 120.400 -0.290 0.000 2.063 668 K HA -0.174 4.146 4.320 -0.001 0.000 0.208 668 K C 1.426 177.927 176.600 -0.165 0.000 1.048 668 K CA 1.601 57.791 56.287 -0.162 0.000 0.928 668 K CB -0.084 32.357 32.500 -0.098 0.000 0.713 668 K HN 0.682 nan 8.250 nan 0.000 0.442 669 E N -0.813 119.273 120.200 -0.190 0.000 2.072 669 E HA -0.122 4.228 4.350 -0.001 0.000 0.191 669 E C 1.905 178.395 176.600 -0.183 0.000 0.985 669 E CA 1.137 57.443 56.400 -0.157 0.000 0.801 669 E CB -0.182 29.443 29.700 -0.125 0.000 0.750 669 E HN 0.506 nan 8.360 nan 0.000 0.452 670 G N 0.707 109.358 108.800 -0.249 0.000 2.422 670 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.218 670 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.218 670 G C 1.610 176.396 174.900 -0.190 0.000 1.146 670 G CA 0.527 45.487 45.100 -0.233 0.000 0.769 670 G HN 0.154 nan 8.290 nan 0.000 0.547 671 R N -0.085 120.302 120.500 -0.187 0.000 2.115 671 R HA 0.014 4.354 4.340 -0.001 0.000 0.226 671 R C 2.437 178.651 176.300 -0.144 0.000 1.100 671 R CA 1.215 57.211 56.100 -0.174 0.000 0.980 671 R CB -0.104 30.107 30.300 -0.150 0.000 0.875 671 R HN 0.238 nan 8.270 nan 0.000 0.445 672 K N 0.942 121.267 120.400 -0.125 0.000 2.025 672 K HA -0.075 4.245 4.320 -0.001 0.000 0.207 672 K C 1.792 178.336 176.600 -0.093 0.000 1.049 672 K CA 1.263 57.492 56.287 -0.097 0.000 0.933 672 K CB -0.351 32.096 32.500 -0.088 0.000 0.714 672 K HN -0.081 nan 8.250 nan 0.000 0.438 673 V N 1.201 121.047 119.914 -0.114 0.000 2.407 673 V HA -0.215 3.905 4.120 -0.001 0.000 0.248 673 V C 2.282 178.323 176.094 -0.087 0.000 1.055 673 V CA 1.681 63.912 62.300 -0.114 0.000 1.049 673 V CB -0.561 31.173 31.823 -0.149 0.000 0.662 673 V HN 0.343 nan 8.190 nan 0.000 0.455 674 L N 0.505 121.667 121.223 -0.102 0.000 2.012 674 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 674 L C 2.406 179.306 176.870 0.050 0.000 1.073 674 L CA 2.294 57.089 54.840 -0.075 0.000 0.748 674 L CB -0.752 41.181 42.059 -0.210 0.000 0.891 674 L HN 0.246 nan 8.230 nan 0.000 0.431 675 K N -0.530 119.864 120.400 -0.011 0.000 2.063 675 K HA -0.143 4.177 4.320 -0.001 0.000 0.208 675 K C 2.005 178.651 176.600 0.078 0.000 1.048 675 K CA 1.802 58.105 56.287 0.026 0.000 0.928 675 K CB -0.424 32.051 32.500 -0.042 0.000 0.713 675 K HN 0.426 nan 8.250 nan 0.000 0.442 676 L N 0.187 121.426 121.223 0.027 0.000 2.093 676 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 676 L C 2.258 179.166 176.870 0.062 0.000 1.085 676 L CA 0.920 55.777 54.840 0.028 0.000 0.755 676 L CB -0.393 41.654 42.059 -0.021 0.000 0.904 676 L HN 0.185 nan 8.230 nan 0.000 0.435 677 L N -1.814 119.444 121.223 0.059 0.000 2.093 677 L HA -0.229 4.111 4.340 -0.001 0.000 0.208 677 L C 2.536 179.492 176.870 0.143 0.000 1.085 677 L CA 1.304 56.198 54.840 0.091 0.000 0.755 677 L CB -0.576 41.519 42.059 0.059 0.000 0.904 677 L HN 0.152 nan 8.230 nan 0.000 0.435 678 Y N 0.267 120.624 120.300 0.095 0.000 2.207 678 Y HA -0.242 4.307 4.550 -0.001 0.000 0.287 678 Y C 2.836 178.839 175.900 0.172 0.000 1.156 678 Y CA 1.398 59.578 58.100 0.134 0.000 1.182 678 Y CB -0.141 38.350 38.460 0.050 0.000 0.979 678 Y HN 0.028 nan 8.280 nan 0.000 0.521 679 R N -0.605 120.049 120.500 0.256 0.000 2.081 679 R HA -0.166 4.174 4.340 -0.001 0.000 0.235 679 R C 2.495 178.884 176.300 0.148 0.000 1.131 679 R CA 1.138 57.339 56.100 0.168 0.000 0.960 679 R CB -0.588 29.772 30.300 0.100 0.000 0.856 679 R HN 0.317 nan 8.270 nan 0.000 0.436 680 A N 0.523 123.427 122.820 0.141 0.000 1.933 680 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 680 A C 1.939 179.604 177.584 0.134 0.000 1.175 680 A CA 1.005 53.107 52.037 0.108 0.000 0.628 680 A CB -0.588 18.468 19.000 0.092 0.000 0.814 680 A HN 0.335 nan 8.150 nan 0.000 0.444 681 F N 0.908 120.893 119.950 0.059 0.000 2.171 681 F HA -0.163 4.363 4.527 -0.001 0.000 0.300 681 F C 1.882 177.733 175.800 0.086 0.000 1.090 681 F CA 1.995 60.036 58.000 0.069 0.000 1.293 681 F CB -0.178 38.874 39.000 0.086 0.000 1.013 681 F HN 0.372 nan 8.300 nan 0.000 0.486 682 D N -0.392 120.140 120.400 0.220 0.000 2.144 682 D HA -0.176 4.463 4.640 -0.001 0.000 0.200 682 D C 1.749 178.068 176.300 0.032 0.000 0.978 682 D CA 1.228 55.310 54.000 0.137 0.000 0.833 682 D CB -0.155 40.751 40.800 0.177 0.000 0.961 682 D HN 0.414 nan 8.370 nan 0.000 0.470 683 Q N -0.370 119.446 119.800 0.027 0.000 2.415 683 Q HA 0.060 4.400 4.340 -0.001 0.000 0.206 683 Q C -0.204 175.767 176.000 -0.047 0.000 0.946 683 Q CA 0.104 55.904 55.803 -0.004 0.000 0.951 683 Q CB 0.389 29.135 28.738 0.012 0.000 1.026 683 Q HN 0.045 nan 8.270 nan 0.000 0.510 684 K N -0.300 120.033 120.400 -0.110 0.000 3.125 684 K HA -0.188 4.131 4.320 -0.001 0.000 0.268 684 K C 0.075 176.610 176.600 -0.108 0.000 1.078 684 K CA 0.579 56.767 56.287 -0.166 0.000 0.775 684 K CB -1.961 30.467 32.500 -0.120 0.000 1.253 684 K HN 0.339 nan 8.250 nan 0.000 0.486 685 L N -0.734 120.437 121.223 -0.086 0.000 2.858 685 L HA 0.176 4.516 4.340 -0.001 0.000 0.251 685 L C 1.867 178.701 176.870 -0.061 0.000 1.149 685 L CA -0.399 54.413 54.840 -0.046 0.000 0.955 685 L CB 0.087 42.137 42.059 -0.015 0.000 1.289 685 L HN 0.093 nan 8.230 nan 0.000 0.542 686 I N -0.089 120.410 120.570 -0.118 0.000 2.286 686 I HA -0.042 4.128 4.170 -0.001 0.000 0.245 686 I C 0.738 176.532 176.117 -0.538 0.000 1.104 686 I CA 1.458 62.586 61.300 -0.288 0.000 1.397 686 I CB -0.277 37.482 38.000 -0.400 0.000 1.072 686 I HN -0.022 nan 8.210 nan 0.000 0.417 687 F N -0.851 119.013 119.950 -0.144 0.000 2.598 687 F HA 0.498 5.025 4.527 -0.000 0.000 0.327 687 F C 0.558 176.273 175.800 -0.143 0.000 1.057 687 F CA -0.594 57.288 58.000 -0.197 0.000 0.957 687 F CB 1.560 40.357 39.000 -0.338 0.000 1.278 687 F HN -0.364 nan 8.300 nan 0.000 0.484 688 T N -0.141 114.463 114.554 0.082 0.000 2.742 688 T HA 0.785 5.135 4.350 -0.001 0.000 0.282 688 T C -1.838 172.800 174.700 -0.103 0.000 1.025 688 T CA -0.525 61.582 62.100 0.011 0.000 1.020 688 T CB 1.537 70.426 68.868 0.035 0.000 1.317 688 T HN 0.313 nan 8.240 nan 0.000 0.538 689 V N 1.330 121.160 119.914 -0.139 0.000 2.588 689 V HA 0.857 4.977 4.120 -0.001 0.000 0.304 689 V C 0.769 176.789 176.094 -0.123 0.000 1.042 689 V CA 0.381 62.494 62.300 -0.311 0.000 0.877 689 V CB 0.799 32.155 31.823 -0.779 0.000 0.996 689 V HN 1.323 nan 8.190 nan 0.000 0.425 690 G N 3.124 111.875 108.800 -0.081 0.000 2.513 690 G HA2 0.152 4.112 3.960 -0.001 0.000 0.182 690 G HA3 0.152 4.112 3.960 -0.001 0.000 0.182 690 G C -1.697 173.253 174.900 0.084 0.000 1.190 690 G CA -0.592 44.523 45.100 0.026 0.000 0.987 690 G HN 0.529 nan 8.290 nan 0.000 0.479 691 Y N 1.656 121.952 120.300 -0.006 0.000 2.359 691 Y HA 0.616 5.165 4.550 -0.001 0.000 0.330 691 Y C 0.581 176.492 175.900 0.018 0.000 1.143 691 Y CA 0.290 58.394 58.100 0.007 0.000 1.318 691 Y CB 1.518 39.986 38.460 0.014 0.000 1.234 691 Y HN 0.476 nan 8.280 nan 0.000 0.522 692 S N 6.665 122.093 115.700 -0.453 0.000 2.420 692 S HA 0.267 4.737 4.470 -0.001 0.000 0.313 692 S C 1.133 175.400 174.600 -0.555 0.000 1.079 692 S CA -0.736 57.269 58.200 -0.326 0.000 1.104 692 S CB 0.422 63.501 63.200 -0.202 0.000 0.969 692 S HN 0.985 nan 8.310 nan 0.000 0.471 693 R N 3.859 124.213 120.500 -0.244 0.000 2.083 693 R HA -0.082 4.258 4.340 -0.001 0.000 0.237 693 R C 1.506 177.762 176.300 -0.074 0.000 1.137 693 R CA 2.134 58.180 56.100 -0.091 0.000 0.951 693 R CB -0.595 29.766 30.300 0.102 0.000 0.851 693 R HN 0.635 nan 8.270 nan 0.000 0.434 694 V N 1.311 121.199 119.914 -0.044 0.000 2.261 694 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 694 V C 2.307 178.380 176.094 -0.035 0.000 1.047 694 V CA 1.799 64.094 62.300 -0.009 0.000 1.015 694 V CB -0.351 31.483 31.823 0.018 0.000 0.642 694 V HN 0.357 nan 8.190 nan 0.000 0.446 695 L N 0.009 121.182 121.223 -0.084 0.000 2.375 695 L HA 0.285 4.624 4.340 -0.001 0.000 0.215 695 L C 1.652 178.464 176.870 -0.097 0.000 1.108 695 L CA 0.815 55.611 54.840 -0.073 0.000 0.830 695 L CB -0.601 41.417 42.059 -0.068 0.000 0.959 695 L HN 0.573 nan 8.230 nan 0.000 0.457 696 G N 1.544 110.199 108.800 -0.241 0.000 2.272 696 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.280 696 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.280 696 G C 0.082 174.889 174.900 -0.154 0.000 1.067 696 G CA 0.339 45.298 45.100 -0.234 0.000 0.902 696 G HN 0.274 nan 8.290 nan 0.000 0.500 697 V N -2.080 117.668 119.914 -0.277 0.000 2.732 697 V HA 0.974 5.093 4.120 -0.001 0.000 0.310 697 V C 0.460 176.485 176.094 -0.116 0.000 1.053 697 V CA 0.028 62.261 62.300 -0.111 0.000 0.957 697 V CB 1.825 33.605 31.823 -0.070 0.000 1.018 697 V HN 1.243 nan 8.190 nan 0.000 0.452 698 S N 0.999 116.728 115.700 0.049 0.000 2.766 698 S HA 0.578 5.047 4.470 -0.001 0.000 0.307 698 S C -0.323 174.303 174.600 0.043 0.000 1.121 698 S CA -0.044 58.221 58.200 0.109 0.000 0.980 698 S CB 1.221 64.538 63.200 0.196 0.000 1.159 698 S HN 1.054 nan 8.310 nan 0.000 0.546 699 D N -0.453 119.971 120.400 0.040 0.000 2.723 699 D HA -0.111 4.529 4.640 -0.001 0.000 0.236 699 D C -0.121 176.181 176.300 0.004 0.000 1.138 699 D CA 1.120 55.133 54.000 0.021 0.000 0.676 699 D CB -2.091 38.738 40.800 0.048 0.000 1.069 699 D HN 0.830 nan 8.370 nan 0.000 0.430 700 V N -3.455 116.427 119.914 -0.053 0.000 3.102 700 V HA 0.632 4.752 4.120 -0.001 0.000 0.312 700 V C 0.665 176.649 176.094 -0.183 0.000 1.135 700 V CA -1.306 60.946 62.300 -0.080 0.000 1.022 700 V CB 2.427 34.210 31.823 -0.067 0.000 1.056 700 V HN 0.033 nan 8.190 nan 0.000 0.436 701 I N 3.174 123.610 120.570 -0.223 0.000 2.533 701 I HA 0.456 4.626 4.170 -0.001 0.000 0.284 701 I C 0.754 176.736 176.117 -0.226 0.000 1.109 701 I CA 0.583 61.699 61.300 -0.306 0.000 1.412 701 I CB 1.201 38.958 38.000 -0.404 0.000 1.396 701 I HN 1.042 nan 8.210 nan 0.000 0.543 702 T N 1.157 115.627 114.554 -0.141 0.000 2.916 702 T HA 0.460 4.810 4.350 -0.001 0.000 0.292 702 T C -0.511 174.214 174.700 0.041 0.000 1.064 702 T CA -0.890 61.178 62.100 -0.053 0.000 1.011 702 T CB 0.996 69.881 68.868 0.028 0.000 1.152 702 T HN 0.405 nan 8.240 nan 0.000 0.510 703 W N 0.842 122.225 121.300 0.138 0.000 1.979 703 W HA 0.402 5.061 4.660 -0.001 0.000 0.359 703 W C 1.165 177.673 176.519 -0.018 0.000 1.354 703 W CA 0.026 57.369 57.345 -0.004 0.000 1.359 703 W CB 0.235 29.677 29.460 -0.029 0.000 1.248 703 W HN 0.780 nan 8.180 nan 0.000 0.641 704 N N 0.880 119.713 118.700 0.222 0.000 2.622 704 N HA 0.065 4.805 4.740 -0.001 0.000 0.304 704 N C -0.976 174.585 175.510 0.085 0.000 1.844 704 N CA 0.059 53.175 53.050 0.109 0.000 0.886 704 N CB -0.350 38.165 38.487 0.046 0.000 1.366 704 N HN 0.398 nan 8.380 nan 0.000 0.491 705 D N -0.073 120.387 120.400 0.100 0.000 3.041 705 D HA -0.193 4.446 4.640 -0.001 0.000 0.220 705 D C -0.583 175.736 176.300 0.031 0.000 1.157 705 D CA 0.860 54.892 54.000 0.053 0.000 0.876 705 D CB -1.258 39.563 40.800 0.034 0.000 1.107 705 D HN 0.476 nan 8.370 nan 0.000 0.422 706 I N 1.177 121.776 120.570 0.047 0.000 2.420 706 I HA 0.125 4.295 4.170 -0.001 0.000 0.282 706 I C 0.337 176.459 176.117 0.008 0.000 1.019 706 I CA -0.876 60.435 61.300 0.018 0.000 1.130 706 I CB 1.226 39.249 38.000 0.038 0.000 1.262 706 I HN -0.098 nan 8.210 nan 0.000 0.454 707 H N 5.631 124.610 119.070 -0.150 0.000 2.722 707 H HA 0.335 4.890 4.556 -0.001 0.000 0.328 707 H C -1.051 174.138 175.328 -0.231 0.000 1.067 707 H CA 0.343 56.236 56.048 -0.258 0.000 1.447 707 H CB 0.428 30.058 29.762 -0.220 0.000 1.469 707 H HN 0.417 nan 8.280 nan 0.000 0.544 708 H N 3.193 121.555 119.070 -1.180 0.000 2.469 708 H HA 0.300 4.856 4.556 -0.000 0.000 0.342 708 H C -0.197 174.485 175.328 -1.076 0.000 1.115 708 H CA -0.978 54.537 56.048 -0.889 0.000 1.204 708 H CB 1.073 30.354 29.762 -0.801 0.000 1.492 708 H HN 0.456 nan 8.280 nan 0.000 0.499 709 K N 2.225 122.242 120.400 -0.638 0.000 2.315 709 K HA 0.070 4.389 4.320 -0.001 0.000 0.291 709 K C 0.406 177.010 176.600 0.007 0.000 1.074 709 K CA 0.006 56.029 56.287 -0.442 0.000 0.936 709 K CB 0.314 32.506 32.500 -0.513 0.000 1.049 709 K HN 0.815 nan 8.250 nan 0.000 0.471 710 T N -1.986 112.624 114.554 0.093 0.000 3.069 710 T HA 0.060 4.409 4.350 -0.001 0.000 0.252 710 T C 0.805 175.738 174.700 0.389 0.000 1.053 710 T CA -0.330 61.941 62.100 0.285 0.000 0.964 710 T CB 0.324 69.363 68.868 0.285 0.000 1.005 710 T HN 0.232 nan 8.240 nan 0.000 0.532 711 S N -0.271 115.585 115.700 0.260 0.000 2.536 711 S HA 0.531 5.000 4.470 -0.001 0.000 0.298 711 S C 0.839 175.363 174.600 -0.127 0.000 1.083 711 S CA -0.930 57.322 58.200 0.087 0.000 0.995 711 S CB 1.740 64.994 63.200 0.091 0.000 1.058 711 S HN 0.274 nan 8.310 nan 0.000 0.488 712 R N 1.382 121.595 120.500 -0.479 0.000 2.062 712 R HA 0.164 4.504 4.340 -0.001 0.000 0.226 712 R C -0.247 175.711 176.300 -0.570 0.000 1.125 712 R CA 1.222 56.877 56.100 -0.741 0.000 0.966 712 R CB 0.005 29.619 30.300 -1.143 0.000 0.861 712 R HN 0.537 nan 8.270 nan 0.000 0.433 713 F N -2.076 117.871 119.950 -0.004 0.000 2.613 713 F HA 0.492 5.019 4.527 -0.000 0.000 0.342 713 F C 1.261 177.082 175.800 0.035 0.000 1.066 713 F CA -0.386 57.636 58.000 0.036 0.000 1.002 713 F CB 1.669 40.673 39.000 0.006 0.000 1.319 713 F HN 0.206 nan 8.300 nan 0.000 0.495 714 G N -0.214 108.736 108.800 0.249 0.000 2.195 714 G HA2 0.262 4.221 3.960 -0.001 0.000 0.224 714 G HA3 0.262 4.221 3.960 -0.001 0.000 0.224 714 G C 0.557 175.510 174.900 0.089 0.000 0.990 714 G CA 0.025 45.205 45.100 0.134 0.000 0.639 714 G HN 1.840 nan 8.290 nan 0.000 0.514 715 G N -0.090 108.764 108.800 0.090 0.000 2.752 715 G HA2 0.048 4.007 3.960 -0.001 0.000 0.234 715 G HA3 0.048 4.007 3.960 -0.001 0.000 0.234 715 G C -0.836 174.081 174.900 0.029 0.000 1.367 715 G CA 0.409 45.539 45.100 0.050 0.000 0.879 715 G HN 0.653 nan 8.290 nan 0.000 0.563 716 P HA 0.006 nan 4.420 nan 0.000 0.218 716 P C 1.589 178.949 177.300 0.099 0.000 1.148 716 P CA 1.762 64.897 63.100 0.059 0.000 0.822 716 P CB -0.024 31.698 31.700 0.036 0.000 0.784 717 E N -1.141 119.083 120.200 0.040 0.000 2.160 717 E HA -0.131 4.218 4.350 -0.001 0.000 0.195 717 E C 1.075 177.632 176.600 -0.073 0.000 0.991 717 E CA 0.987 57.383 56.400 -0.007 0.000 0.810 717 E CB -0.267 29.427 29.700 -0.010 0.000 0.742 717 E HN 0.231 nan 8.360 nan 0.000 0.466 718 M N -0.487 119.100 119.600 -0.021 0.000 2.404 718 M HA 0.066 4.546 4.480 -0.001 0.000 0.271 718 M C -0.593 175.737 176.300 0.049 0.000 1.128 718 M CA -0.134 55.139 55.300 -0.045 0.000 0.982 718 M CB -0.051 32.559 32.600 0.016 0.000 1.445 718 M HN 0.021 nan 8.290 nan 0.000 0.495 719 Y N -0.204 120.097 120.300 0.001 0.000 3.389 719 Y HA -0.112 4.438 4.550 -0.000 0.000 0.213 719 Y C 0.905 176.741 175.900 -0.106 0.000 1.272 719 Y CA 0.677 58.774 58.100 -0.005 0.000 1.444 719 Y CB -2.369 36.127 38.460 0.060 0.000 1.445 719 Y HN 0.349 nan 8.280 nan 0.000 0.583 720 G N -2.272 106.531 108.800 0.006 0.000 3.086 720 G HA2 0.628 4.588 3.960 -0.001 0.000 0.282 720 G HA3 0.628 4.588 3.960 -0.001 0.000 0.282 720 G C -1.383 173.391 174.900 -0.211 0.000 1.343 720 G CA -0.945 44.108 45.100 -0.078 0.000 0.895 720 G HN -0.021 nan 8.290 nan 0.000 0.557 721 Y N 0.536 120.803 120.300 -0.054 0.000 2.453 721 Y HA 0.507 5.057 4.550 -0.001 0.000 0.326 721 Y C -1.735 174.202 175.900 0.062 0.000 1.186 721 Y CA -2.141 55.963 58.100 0.006 0.000 1.200 721 Y CB 1.785 40.245 38.460 -0.001 0.000 1.247 721 Y HN 0.233 nan 8.280 nan 0.000 0.482 722 P HA 0.096 nan 4.420 nan 0.000 0.278 722 P C -0.915 176.467 177.300 0.137 0.000 1.238 722 P CA -0.040 63.204 63.100 0.240 0.000 0.794 722 P CB 1.264 33.051 31.700 0.147 0.000 0.955 723 D N 2.985 123.489 120.400 0.173 0.000 2.445 723 D HA 0.150 4.790 4.640 -0.001 0.000 0.236 723 D C -1.865 174.551 176.300 0.193 0.000 1.315 723 D CA -1.643 52.414 54.000 0.094 0.000 0.924 723 D CB 0.814 41.575 40.800 -0.064 0.000 1.447 723 D HN 0.043 nan 8.370 nan 0.000 0.532 724 P HA -0.087 nan 4.420 nan 0.000 0.220 724 P C 1.011 178.401 177.300 0.149 0.000 1.148 724 P CA 0.754 63.930 63.100 0.127 0.000 0.803 724 P CB 0.206 31.935 31.700 0.048 0.000 0.782 725 S N -2.830 112.943 115.700 0.122 0.000 2.556 725 S HA -0.019 4.450 4.470 -0.001 0.000 0.216 725 S C 1.848 176.502 174.600 0.089 0.000 0.970 725 S CA -0.564 57.688 58.200 0.087 0.000 0.912 725 S CB -1.131 62.096 63.200 0.046 0.000 0.790 725 S HN -0.005 nan 8.310 nan 0.000 0.504 726 Y N 2.865 123.190 120.300 0.040 0.000 2.128 726 Y HA -0.080 4.471 4.550 0.000 0.000 0.284 726 Y C 1.744 177.645 175.900 0.002 0.000 1.154 726 Y CA 1.570 59.668 58.100 -0.003 0.000 1.149 726 Y CB -0.579 37.842 38.460 -0.065 0.000 0.976 726 Y HN 0.255 nan 8.280 nan 0.000 0.505 727 L N 0.460 121.577 121.223 -0.176 0.000 2.079 727 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 727 L C 2.677 179.381 176.870 -0.277 0.000 1.081 727 L CA 2.008 56.657 54.840 -0.319 0.000 0.752 727 L CB -0.668 41.336 42.059 -0.092 0.000 0.896 727 L HN 0.216 nan 8.230 nan 0.000 0.433 728 K N 0.487 120.800 120.400 -0.146 0.000 2.032 728 K HA -0.204 4.116 4.320 -0.001 0.000 0.209 728 K C 2.297 178.805 176.600 -0.154 0.000 1.048 728 K CA 1.400 57.619 56.287 -0.114 0.000 0.927 728 K CB 0.001 32.470 32.500 -0.051 0.000 0.712 728 K HN 0.231 nan 8.250 nan 0.000 0.441 729 R N 0.244 120.637 120.500 -0.180 0.000 2.073 729 R HA -0.103 4.236 4.340 -0.001 0.000 0.234 729 R C 2.405 178.571 176.300 -0.223 0.000 1.134 729 R CA 1.390 57.394 56.100 -0.160 0.000 0.952 729 R CB -0.618 29.622 30.300 -0.099 0.000 0.850 729 R HN 0.136 nan 8.270 nan 0.000 0.433 730 V N 1.715 121.376 119.914 -0.422 0.000 2.427 730 V HA -0.228 3.892 4.120 -0.001 0.000 0.248 730 V C 1.915 177.859 176.094 -0.251 0.000 1.051 730 V CA 1.720 63.782 62.300 -0.395 0.000 1.048 730 V CB -0.232 31.194 31.823 -0.662 0.000 0.666 730 V HN 0.272 nan 8.190 nan 0.000 0.456 731 K N -0.378 119.882 120.400 -0.234 0.000 2.097 731 K HA -0.215 4.105 4.320 -0.001 0.000 0.206 731 K C 2.019 178.555 176.600 -0.107 0.000 1.049 731 K CA 1.978 58.175 56.287 -0.149 0.000 0.933 731 K CB -0.171 32.252 32.500 -0.128 0.000 0.717 731 K HN 0.620 nan 8.250 nan 0.000 0.442 732 E N 0.741 120.878 120.200 -0.105 0.000 2.077 732 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 732 E C 1.908 178.469 176.600 -0.065 0.000 0.989 732 E CA 1.119 57.475 56.400 -0.073 0.000 0.800 732 E CB 0.040 29.701 29.700 -0.065 0.000 0.746 732 E HN 0.347 nan 8.360 nan 0.000 0.452 733 E N 0.589 120.741 120.200 -0.079 0.000 2.106 733 E HA -0.150 4.200 4.350 -0.001 0.000 0.192 733 E C 2.161 178.731 176.600 -0.050 0.000 0.984 733 E CA 0.619 56.983 56.400 -0.059 0.000 0.806 733 E CB -0.003 29.659 29.700 -0.064 0.000 0.750 733 E HN 0.209 nan 8.360 nan 0.000 0.458 734 L N 0.988 122.172 121.223 -0.065 0.000 2.056 734 L HA -0.176 4.163 4.340 -0.001 0.000 0.207 734 L C 2.582 179.432 176.870 -0.034 0.000 1.078 734 L CA 1.156 55.969 54.840 -0.046 0.000 0.749 734 L CB -0.262 41.762 42.059 -0.058 0.000 0.901 734 L HN 0.016 nan 8.230 nan 0.000 0.433 735 K N 0.396 120.772 120.400 -0.040 0.000 2.103 735 K HA -0.202 4.117 4.320 -0.001 0.000 0.207 735 K C 2.034 178.620 176.600 -0.023 0.000 1.048 735 K CA 1.350 57.619 56.287 -0.031 0.000 0.930 735 K CB -0.104 32.375 32.500 -0.035 0.000 0.716 735 K HN 0.291 nan 8.250 nan 0.000 0.444 736 A N 0.954 123.759 122.820 -0.025 0.000 2.067 736 A HA -0.093 4.227 4.320 -0.001 0.000 0.219 736 A C 1.415 178.991 177.584 -0.013 0.000 1.158 736 A CA 1.184 53.210 52.037 -0.018 0.000 0.661 736 A CB -0.113 18.876 19.000 -0.018 0.000 0.801 736 A HN 0.171 nan 8.150 nan 0.000 0.452 737 K N -1.139 119.254 120.400 -0.012 0.000 2.404 737 K HA 0.193 4.512 4.320 -0.001 0.000 0.194 737 K C 0.988 177.584 176.600 -0.006 0.000 1.023 737 K CA 0.673 56.956 56.287 -0.007 0.000 1.094 737 K CB -0.060 32.437 32.500 -0.004 0.000 0.841 737 K HN 0.753 nan 8.250 nan 0.000 0.523 738 G N 1.895 110.690 108.800 -0.009 0.000 2.137 738 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.237 738 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.237 738 G C -0.029 174.868 174.900 -0.005 0.000 1.002 738 G CA -0.216 44.879 45.100 -0.007 0.000 0.702 738 G HN 0.299 nan 8.290 nan 0.000 0.515 739 I N 1.552 122.117 120.570 -0.008 0.000 2.390 739 I HA 0.489 4.659 4.170 -0.001 0.000 0.283 739 I C 0.284 176.392 176.117 -0.015 0.000 1.016 739 I CA -0.589 60.708 61.300 -0.005 0.000 1.151 739 I CB 1.016 39.018 38.000 0.003 0.000 1.293 739 I HN 0.452 nan 8.210 nan 0.000 0.458 740 E N 0.000 120.192 120.200 -0.014 0.000 2.725 740 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 740 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 740 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 740 E HN 0.000 nan 8.360 nan 0.000 0.440