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 1g9v_1_D DATA FIRST_RESID 601 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 601 V HA 0.000 nan 4.120 nan 0.000 0.244 601 V C 0.000 176.109 176.094 0.024 0.000 1.182 601 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 601 V CB 0.000 31.806 31.823 -0.029 0.000 1.184 602 H N 2.193 121.235 119.070 -0.046 0.000 2.504 602 H HA 0.828 5.391 4.556 0.011 0.000 0.322 602 H C -1.885 173.414 175.328 -0.049 0.000 1.055 602 H CA -0.392 55.629 56.048 -0.045 0.000 1.231 602 H CB 1.682 31.423 29.762 -0.035 0.000 1.417 602 H HN 0.609 nan 8.280 nan 0.000 0.472 603 L N 3.339 124.363 121.223 -0.331 0.000 2.370 603 L HA 0.231 4.578 4.340 0.011 0.000 0.266 603 L C 0.638 177.329 176.870 -0.297 0.000 1.002 603 L CA -0.667 54.044 54.840 -0.216 0.000 0.818 603 L CB 2.120 44.070 42.059 -0.182 0.000 1.325 603 L HN 0.703 nan 8.230 nan 0.000 0.418 604 T N -1.348 113.122 114.554 -0.140 0.000 2.828 604 T HA 0.312 4.668 4.350 0.011 0.000 0.290 604 T C -1.993 172.641 174.700 -0.110 0.000 1.019 604 T CA -1.433 60.607 62.100 -0.100 0.000 1.031 604 T CB 0.898 69.747 68.868 -0.030 0.000 1.001 604 T HN 0.406 nan 8.240 nan 0.000 0.531 605 P HA -0.176 nan 4.420 nan 0.000 0.216 605 P C 1.481 178.743 177.300 -0.064 0.000 1.153 605 P CA 1.626 64.682 63.100 -0.074 0.000 0.858 605 P CB -0.032 31.638 31.700 -0.050 0.000 0.789 606 E N 0.036 120.205 120.200 -0.052 0.000 2.072 606 E HA -0.194 4.162 4.350 0.011 0.000 0.191 606 E C 1.820 178.386 176.600 -0.057 0.000 0.985 606 E CA 1.093 57.467 56.400 -0.044 0.000 0.801 606 E CB -0.991 28.689 29.700 -0.033 0.000 0.750 606 E HN 0.285 nan 8.360 nan 0.000 0.452 607 E N 1.071 121.229 120.200 -0.071 0.000 2.072 607 E HA -0.154 4.202 4.350 0.011 0.000 0.191 607 E C 2.095 178.622 176.600 -0.121 0.000 0.985 607 E CA 0.862 57.206 56.400 -0.092 0.000 0.801 607 E CB -0.075 29.570 29.700 -0.093 0.000 0.750 607 E HN 0.191 nan 8.360 nan 0.000 0.452 608 K N 0.741 121.067 120.400 -0.124 0.000 2.057 608 K HA -0.119 4.208 4.320 0.011 0.000 0.207 608 K C 2.240 178.780 176.600 -0.100 0.000 1.049 608 K CA 1.271 57.478 56.287 -0.134 0.000 0.931 608 K CB 0.020 32.441 32.500 -0.132 0.000 0.714 608 K HN -0.045 nan 8.250 nan 0.000 0.440 609 S N 0.554 116.211 115.700 -0.071 0.000 2.383 609 S HA -0.111 4.366 4.470 0.011 0.000 0.227 609 S C 1.975 176.561 174.600 -0.024 0.000 1.026 609 S CA 1.099 59.274 58.200 -0.041 0.000 0.981 609 S CB -0.154 63.027 63.200 -0.032 0.000 0.818 609 S HN 0.496 nan 8.310 nan 0.000 0.472 610 A N 1.197 123.997 122.820 -0.035 0.000 1.877 610 A HA -0.048 4.279 4.320 0.011 0.000 0.216 610 A C 2.344 179.951 177.584 0.038 0.000 1.186 610 A CA 1.541 53.576 52.037 -0.004 0.000 0.620 610 A CB -0.959 18.027 19.000 -0.023 0.000 0.822 610 A HN 0.331 nan 8.150 nan 0.000 0.443 611 V N -0.396 119.469 119.914 -0.082 0.000 2.261 611 V HA -0.243 3.884 4.120 0.011 0.000 0.246 611 V C 2.776 178.907 176.094 0.062 0.000 1.047 611 V CA 2.567 64.747 62.300 -0.200 0.000 1.015 611 V CB -1.299 30.233 31.823 -0.485 0.000 0.642 611 V HN 0.602 nan 8.190 nan 0.000 0.446 612 T N 0.271 114.834 114.554 0.015 0.000 2.684 612 T HA -0.195 4.162 4.350 0.011 0.000 0.267 612 T C 2.018 176.804 174.700 0.144 0.000 1.036 612 T CA 1.762 63.911 62.100 0.082 0.000 1.148 612 T CB -0.455 68.421 68.868 0.013 0.000 0.863 612 T HN 0.575 nan 8.240 nan 0.000 0.436 613 A N 0.984 123.861 122.820 0.095 0.000 1.902 613 A HA 0.054 4.380 4.320 0.011 0.000 0.217 613 A C 2.307 179.944 177.584 0.089 0.000 1.181 613 A CA 1.114 53.197 52.037 0.077 0.000 0.623 613 A CB -0.852 18.173 19.000 0.041 0.000 0.818 613 A HN 0.486 nan 8.150 nan 0.000 0.443 614 L N -1.522 119.776 121.223 0.124 0.000 2.056 614 L HA -0.156 4.190 4.340 0.011 0.000 0.207 614 L C 2.493 179.434 176.870 0.118 0.000 1.078 614 L CA 1.368 56.226 54.840 0.029 0.000 0.749 614 L CB -0.311 41.817 42.059 0.116 0.000 0.901 614 L HN 0.765 nan 8.230 nan 0.000 0.433 615 W N 0.646 122.021 121.300 0.126 0.000 2.374 615 W HA -0.148 4.518 4.660 0.010 0.000 0.288 615 W C 1.914 178.500 176.519 0.112 0.000 1.218 615 W CA 1.217 58.659 57.345 0.162 0.000 1.245 615 W CB -0.197 29.387 29.460 0.205 0.000 1.126 615 W HN 0.309 nan 8.180 nan 0.000 0.545 616 G N 0.597 109.503 108.800 0.175 0.000 2.470 616 G HA2 -0.275 3.691 3.960 0.011 0.000 0.220 616 G HA3 -0.275 3.691 3.960 0.011 0.000 0.220 616 G C 1.435 176.348 174.900 0.022 0.000 1.121 616 G CA 0.684 45.833 45.100 0.082 0.000 0.766 616 G HN 0.274 nan 8.290 nan 0.000 0.553 617 K N -0.296 120.121 120.400 0.028 0.000 2.393 617 K HA 0.216 4.543 4.320 0.011 0.000 0.193 617 K C 0.114 176.794 176.600 0.133 0.000 1.026 617 K CA -0.266 56.087 56.287 0.110 0.000 1.064 617 K CB 0.981 33.608 32.500 0.210 0.000 0.833 617 K HN 0.122 nan 8.250 nan 0.000 0.521 618 V N 3.056 122.916 119.914 -0.089 0.000 2.530 618 V HA 0.014 4.140 4.120 0.011 0.000 0.282 618 V C 0.189 176.096 176.094 -0.312 0.000 1.048 618 V CA -0.753 61.387 62.300 -0.267 0.000 0.997 618 V CB 0.912 32.243 31.823 -0.821 0.000 0.987 618 V HN 0.247 nan 8.190 nan 0.000 0.477 619 N N 4.705 123.255 118.700 -0.251 0.000 2.521 619 N HA 0.110 4.856 4.740 0.011 0.000 0.236 619 N C 0.868 176.244 175.510 -0.223 0.000 1.067 619 N CA -0.019 52.915 53.050 -0.193 0.000 0.939 619 N CB 1.578 39.971 38.487 -0.156 0.000 1.201 619 N HN 0.407 nan 8.380 nan 0.000 0.511 620 V N 3.320 123.117 119.914 -0.195 0.000 2.317 620 V HA -0.294 3.833 4.120 0.011 0.000 0.251 620 V C 1.447 177.496 176.094 -0.076 0.000 1.065 620 V CA 1.871 64.099 62.300 -0.120 0.000 1.049 620 V CB -0.348 31.478 31.823 0.005 0.000 0.651 620 V HN 0.584 nan 8.190 nan 0.000 0.450 621 D N -0.340 120.019 120.400 -0.067 0.000 2.088 621 D HA -0.214 4.433 4.640 0.011 0.000 0.191 621 D C 2.176 178.429 176.300 -0.078 0.000 0.992 621 D CA 1.827 55.794 54.000 -0.054 0.000 0.831 621 D CB -0.324 40.448 40.800 -0.047 0.000 0.973 621 D HN 0.593 nan 8.370 nan 0.000 0.447 622 E N 0.175 120.308 120.200 -0.112 0.000 2.038 622 E HA -0.150 4.206 4.350 0.011 0.000 0.195 622 E C 2.105 178.606 176.600 -0.166 0.000 1.000 622 E CA 0.960 57.278 56.400 -0.137 0.000 0.803 622 E CB 0.080 29.677 29.700 -0.172 0.000 0.750 622 E HN 0.010 nan 8.360 nan 0.000 0.448 623 V N 0.466 120.251 119.914 -0.216 0.000 2.427 623 V HA -0.168 3.958 4.120 0.011 0.000 0.248 623 V C 2.335 178.350 176.094 -0.130 0.000 1.051 623 V CA 1.790 63.959 62.300 -0.219 0.000 1.048 623 V CB -0.798 30.856 31.823 -0.282 0.000 0.666 623 V HN 0.507 nan 8.190 nan 0.000 0.456 624 G N 0.184 108.928 108.800 -0.094 0.000 2.418 624 G HA2 -0.164 3.803 3.960 0.011 0.000 0.217 624 G HA3 -0.164 3.803 3.960 0.011 0.000 0.217 624 G C 1.633 176.500 174.900 -0.055 0.000 1.158 624 G CA 0.948 46.014 45.100 -0.055 0.000 0.771 624 G HN 0.573 nan 8.290 nan 0.000 0.545 625 G N 0.273 109.038 108.800 -0.058 0.000 2.418 625 G HA2 -0.121 3.845 3.960 0.011 0.000 0.217 625 G HA3 -0.121 3.845 3.960 0.011 0.000 0.217 625 G C 1.656 176.523 174.900 -0.055 0.000 1.158 625 G CA 1.050 46.121 45.100 -0.048 0.000 0.771 625 G HN 0.350 nan 8.290 nan 0.000 0.545 626 E N 0.822 120.979 120.200 -0.070 0.000 2.031 626 E HA -0.103 4.253 4.350 0.011 0.000 0.193 626 E C 3.014 179.576 176.600 -0.064 0.000 0.994 626 E CA 1.120 57.480 56.400 -0.067 0.000 0.800 626 E CB -0.545 29.109 29.700 -0.077 0.000 0.752 626 E HN 0.313 nan 8.360 nan 0.000 0.447 627 A N 1.196 123.975 122.820 -0.069 0.000 1.883 627 A HA -0.192 4.135 4.320 0.011 0.000 0.217 627 A C 2.284 179.844 177.584 -0.040 0.000 1.186 627 A CA 1.523 53.525 52.037 -0.058 0.000 0.624 627 A CB -0.734 18.223 19.000 -0.073 0.000 0.822 627 A HN 0.248 nan 8.150 nan 0.000 0.444 628 L N -0.074 121.125 121.223 -0.040 0.000 2.056 628 L HA 0.009 4.356 4.340 0.011 0.000 0.207 628 L C 2.453 179.290 176.870 -0.056 0.000 1.078 628 L CA 2.209 57.028 54.840 -0.036 0.000 0.749 628 L CB -0.972 41.066 42.059 -0.034 0.000 0.901 628 L HN 0.323 nan 8.230 nan 0.000 0.433 629 G N -0.845 107.922 108.800 -0.055 0.000 2.421 629 G HA2 -0.261 3.706 3.960 0.011 0.000 0.216 629 G HA3 -0.261 3.706 3.960 0.011 0.000 0.216 629 G C 1.732 176.592 174.900 -0.068 0.000 1.171 629 G CA 0.778 45.843 45.100 -0.058 0.000 0.775 629 G HN 0.385 nan 8.290 nan 0.000 0.543 630 R N -0.544 119.914 120.500 -0.071 0.000 2.115 630 R HA 0.043 4.389 4.340 0.011 0.000 0.230 630 R C 2.450 178.694 176.300 -0.093 0.000 1.111 630 R CA 0.895 56.940 56.100 -0.092 0.000 0.976 630 R CB -0.467 29.778 30.300 -0.093 0.000 0.870 630 R HN 0.369 nan 8.270 nan 0.000 0.445 631 L N 1.167 122.368 121.223 -0.037 0.000 2.012 631 L HA -0.152 4.195 4.340 0.011 0.000 0.210 631 L C 1.880 178.724 176.870 -0.042 0.000 1.073 631 L CA 1.729 56.582 54.840 0.022 0.000 0.748 631 L CB -0.296 41.799 42.059 0.060 0.000 0.891 631 L HN 0.125 nan 8.230 nan 0.000 0.431 632 L N -1.827 119.363 121.223 -0.054 0.000 2.201 632 L HA -0.143 4.203 4.340 0.011 0.000 0.212 632 L C 2.256 179.066 176.870 -0.100 0.000 1.105 632 L CA 0.534 55.339 54.840 -0.058 0.000 0.775 632 L CB -0.546 41.486 42.059 -0.045 0.000 0.913 632 L HN 0.156 nan 8.230 nan 0.000 0.440 633 V N -1.116 118.722 119.914 -0.126 0.000 2.331 633 V HA -0.132 3.994 4.120 0.011 0.000 0.242 633 V C 2.281 178.236 176.094 -0.231 0.000 1.034 633 V CA 1.049 63.264 62.300 -0.142 0.000 1.027 633 V CB 0.232 31.982 31.823 -0.122 0.000 0.667 633 V HN 0.137 nan 8.190 nan 0.000 0.457 634 V N -1.362 118.337 119.914 -0.358 0.000 2.548 634 V HA -0.106 4.021 4.120 0.011 0.000 0.249 634 V C 0.724 176.254 176.094 -0.940 0.000 1.055 634 V CA 1.295 63.214 62.300 -0.634 0.000 1.065 634 V CB -0.578 30.775 31.823 -0.783 0.000 0.681 634 V HN 0.605 nan 8.190 nan 0.000 0.462 635 Y N -0.800 119.256 120.300 -0.408 0.000 2.748 635 Y HA 0.401 4.957 4.550 0.010 0.000 0.359 635 Y C -1.863 173.521 175.900 -0.861 0.000 1.030 635 Y CA -3.206 54.306 58.100 -0.979 0.000 1.169 635 Y CB 0.344 38.176 38.460 -1.048 0.000 1.127 635 Y HN 0.178 nan 8.280 nan 0.000 0.644 636 P HA -0.212 nan 4.420 nan 0.000 0.218 636 P C 1.232 178.540 177.300 0.013 0.000 1.146 636 P CA 1.868 64.911 63.100 -0.095 0.000 0.820 636 P CB -0.063 31.664 31.700 0.045 0.000 0.778 637 W N -0.198 121.153 121.300 0.085 0.000 2.525 637 W HA -0.072 4.593 4.660 0.010 0.000 0.259 637 W C 1.534 178.075 176.519 0.038 0.000 1.253 637 W CA 1.351 58.719 57.345 0.038 0.000 1.262 637 W CB -2.438 27.039 29.460 0.028 0.000 1.122 637 W HN -0.060 nan 8.180 nan 0.000 0.607 638 T N -1.636 112.852 114.554 -0.109 0.000 3.051 638 T HA -0.140 4.216 4.350 0.011 0.000 0.269 638 T C 1.488 176.332 174.700 0.240 0.000 1.127 638 T CA 1.335 63.505 62.100 0.117 0.000 1.107 638 T CB -0.501 68.421 68.868 0.089 0.000 0.898 638 T HN 0.465 nan 8.240 nan 0.000 0.517 639 Q N 0.951 120.835 119.800 0.139 0.000 2.437 639 Q HA -0.036 4.311 4.340 0.011 0.000 0.210 639 Q C 2.515 178.531 176.000 0.026 0.000 0.972 639 Q CA 0.777 56.689 55.803 0.182 0.000 0.903 639 Q CB -0.258 28.540 28.738 0.100 0.000 0.967 639 Q HN 0.753 nan 8.270 nan 0.000 0.486 640 R N 0.017 120.422 120.500 -0.159 0.000 2.159 640 R HA -0.139 4.208 4.340 0.011 0.000 0.237 640 R C 0.955 176.926 176.300 -0.548 0.000 1.131 640 R CA 1.407 57.283 56.100 -0.374 0.000 0.982 640 R CB -0.381 29.607 30.300 -0.520 0.000 0.868 640 R HN 0.214 nan 8.270 nan 0.000 0.453 641 F N -0.253 119.463 119.950 -0.389 0.000 2.797 641 F HA 0.243 4.775 4.527 0.008 0.000 0.302 641 F C 0.342 175.479 175.800 -1.105 0.000 1.130 641 F CA 0.001 57.547 58.000 -0.756 0.000 1.387 641 F CB 0.386 38.771 39.000 -1.025 0.000 1.107 641 F HN -0.102 nan 8.300 nan 0.000 0.577 642 F N -0.658 119.184 119.950 -0.181 0.000 2.841 642 F HA 0.252 4.785 4.527 0.010 0.000 0.358 642 F C 1.331 177.001 175.800 -0.217 0.000 1.261 642 F CA -0.486 57.229 58.000 -0.475 0.000 1.233 642 F CB -0.074 38.468 39.000 -0.765 0.000 1.008 642 F HN -0.170 nan 8.300 nan 0.000 0.507 643 E N 0.386 120.581 120.200 -0.009 0.000 2.209 643 E HA -0.174 4.183 4.350 0.011 0.000 0.196 643 E C 2.035 178.707 176.600 0.121 0.000 0.993 643 E CA 1.582 58.010 56.400 0.048 0.000 0.819 643 E CB -0.136 29.569 29.700 0.007 0.000 0.745 643 E HN 0.429 nan 8.360 nan 0.000 0.477 644 S N -0.750 115.053 115.700 0.173 0.000 2.631 644 S HA 0.108 4.584 4.470 0.011 0.000 0.217 644 S C 1.497 176.344 174.600 0.411 0.000 0.958 644 S CA -0.249 58.097 58.200 0.244 0.000 0.920 644 S CB -0.564 62.770 63.200 0.222 0.000 0.776 644 S HN 0.170 nan 8.310 nan 0.000 0.517 645 F N 2.103 122.112 119.950 0.097 0.000 2.710 645 F HA 0.330 4.861 4.527 0.007 0.000 0.298 645 F C 1.887 177.714 175.800 0.044 0.000 1.137 645 F CA 0.172 58.218 58.000 0.075 0.000 1.444 645 F CB 0.228 39.280 39.000 0.087 0.000 1.111 645 F HN 0.592 nan 8.300 nan 0.000 0.580 646 G N 0.331 109.261 108.800 0.216 0.000 2.408 646 G HA2 -0.234 3.733 3.960 0.011 0.000 0.204 646 G HA3 -0.234 3.733 3.960 0.011 0.000 0.204 646 G C -1.363 173.598 174.900 0.101 0.000 1.186 646 G CA -0.606 44.564 45.100 0.117 0.000 1.139 646 G HN 0.037 nan 8.290 nan 0.000 0.563 647 D N 1.156 121.596 120.400 0.068 0.000 2.358 647 D HA 0.487 5.133 4.640 0.011 0.000 0.258 647 D C 1.124 177.457 176.300 0.056 0.000 1.223 647 D CA 0.200 54.230 54.000 0.051 0.000 0.886 647 D CB 0.232 41.051 40.800 0.031 0.000 1.120 647 D HN 0.453 nan 8.370 nan 0.000 0.482 648 L N 2.753 124.009 121.223 0.055 0.000 3.358 648 L HA 0.130 4.476 4.340 0.011 0.000 0.301 648 L C 1.527 178.415 176.870 0.029 0.000 1.276 648 L CA -0.161 54.708 54.840 0.047 0.000 1.028 648 L CB 0.419 42.519 42.059 0.068 0.000 1.421 648 L HN 0.217 nan 8.230 nan 0.000 0.604 649 S N -0.439 115.275 115.700 0.023 0.000 2.395 649 S HA -0.025 4.452 4.470 0.011 0.000 0.225 649 S C 1.100 175.703 174.600 0.006 0.000 1.027 649 S CA 1.203 59.413 58.200 0.016 0.000 0.965 649 S CB -0.031 63.178 63.200 0.016 0.000 0.812 649 S HN 0.617 nan 8.310 nan 0.000 0.482 650 T N -1.134 113.421 114.554 0.002 0.000 2.932 650 T HA 0.466 4.823 4.350 0.011 0.000 0.289 650 T C -2.634 172.057 174.700 -0.015 0.000 1.039 650 T CA -2.066 60.030 62.100 -0.007 0.000 1.024 650 T CB 1.688 70.552 68.868 -0.006 0.000 1.090 650 T HN -0.260 nan 8.240 nan 0.000 0.496 651 P HA -0.066 nan 4.420 nan 0.000 0.215 651 P C 1.126 178.409 177.300 -0.028 0.000 1.153 651 P CA 0.995 64.074 63.100 -0.035 0.000 0.853 651 P CB 0.064 31.738 31.700 -0.043 0.000 0.788 652 D N -0.939 119.448 120.400 -0.022 0.000 2.178 652 D HA -0.100 4.547 4.640 0.011 0.000 0.202 652 D C 1.882 178.174 176.300 -0.013 0.000 0.974 652 D CA 1.319 55.308 54.000 -0.018 0.000 0.841 652 D CB -0.223 40.568 40.800 -0.015 0.000 0.953 652 D HN 0.095 nan 8.370 nan 0.000 0.478 653 A N 0.820 123.635 122.820 -0.008 0.000 1.898 653 A HA -0.097 4.230 4.320 0.011 0.000 0.216 653 A C 2.550 180.135 177.584 0.002 0.000 1.181 653 A CA 0.880 52.917 52.037 -0.000 0.000 0.620 653 A CB -0.633 18.371 19.000 0.006 0.000 0.819 653 A HN 0.102 nan 8.150 nan 0.000 0.442 654 V N 0.061 119.974 119.914 -0.002 0.000 2.307 654 V HA -0.262 3.865 4.120 0.011 0.000 0.245 654 V C 2.667 178.754 176.094 -0.012 0.000 1.045 654 V CA 1.974 64.273 62.300 -0.002 0.000 1.024 654 V CB -0.671 31.143 31.823 -0.016 0.000 0.651 654 V HN 0.485 nan 8.190 nan 0.000 0.449 655 M N 0.563 120.149 119.600 -0.022 0.000 2.159 655 M HA -0.035 4.451 4.480 0.011 0.000 0.263 655 M C 2.151 178.437 176.300 -0.023 0.000 1.063 655 M CA 1.938 57.221 55.300 -0.027 0.000 1.110 655 M CB -1.687 30.894 32.600 -0.032 0.000 1.374 655 M HN 0.436 nan 8.290 nan 0.000 0.411 656 G N -0.099 108.690 108.800 -0.019 0.000 2.880 656 G HA2 -0.088 3.878 3.960 0.011 0.000 0.209 656 G HA3 -0.088 3.878 3.960 0.011 0.000 0.209 656 G C 0.684 175.573 174.900 -0.020 0.000 1.157 656 G CA -0.242 44.846 45.100 -0.019 0.000 0.779 656 G HN 0.397 nan 8.290 nan 0.000 0.539 657 N N 1.321 120.012 118.700 -0.014 0.000 2.440 657 N HA 0.079 4.825 4.740 0.011 0.000 0.265 657 N C -1.491 173.994 175.510 -0.041 0.000 1.239 657 N CA -1.244 51.796 53.050 -0.016 0.000 0.909 657 N CB 1.867 40.362 38.487 0.013 0.000 1.066 657 N HN -0.071 nan 8.380 nan 0.000 0.474 658 P HA -0.082 nan 4.420 nan 0.000 0.217 658 P C 0.839 178.059 177.300 -0.132 0.000 1.150 658 P CA 1.369 64.422 63.100 -0.078 0.000 0.832 658 P CB 0.346 32.004 31.700 -0.070 0.000 0.787 659 K N -0.664 119.598 120.400 -0.228 0.000 2.155 659 K HA -0.020 4.306 4.320 0.011 0.000 0.203 659 K C 1.907 178.262 176.600 -0.408 0.000 1.052 659 K CA 0.934 56.925 56.287 -0.493 0.000 0.948 659 K CB -0.669 31.269 32.500 -0.936 0.000 0.728 659 K HN 0.060 nan 8.250 nan 0.000 0.448 660 V N 2.018 121.859 119.914 -0.122 0.000 2.358 660 V HA -0.229 3.898 4.120 0.011 0.000 0.246 660 V C 2.056 178.169 176.094 0.033 0.000 1.047 660 V CA 1.678 64.021 62.300 0.072 0.000 1.035 660 V CB -0.322 31.534 31.823 0.055 0.000 0.658 660 V HN 0.290 nan 8.190 nan 0.000 0.452 661 K N 0.371 120.761 120.400 -0.017 0.000 2.057 661 K HA -0.099 4.227 4.320 0.011 0.000 0.207 661 K C 2.313 178.909 176.600 -0.006 0.000 1.049 661 K CA 1.455 57.730 56.287 -0.019 0.000 0.931 661 K CB -0.416 32.064 32.500 -0.034 0.000 0.714 661 K HN 0.459 nan 8.250 nan 0.000 0.440 662 A N 1.049 123.859 122.820 -0.016 0.000 1.902 662 A HA -0.220 4.107 4.320 0.011 0.000 0.217 662 A C 1.984 179.616 177.584 0.080 0.000 1.181 662 A CA 1.766 53.808 52.037 0.007 0.000 0.623 662 A CB -0.710 18.272 19.000 -0.030 0.000 0.818 662 A HN 0.330 nan 8.150 nan 0.000 0.443 663 H N -0.365 118.721 119.070 0.027 0.000 2.357 663 H HA 0.021 4.583 4.556 0.011 0.000 0.301 663 H C 2.205 177.599 175.328 0.110 0.000 1.082 663 H CA 1.569 57.699 56.048 0.136 0.000 1.342 663 H CB -0.608 29.343 29.762 0.314 0.000 1.389 663 H HN 0.343 nan 8.280 nan 0.000 0.511 664 G N 0.488 109.299 108.800 0.018 0.000 2.440 664 G HA2 -0.348 3.618 3.960 0.011 0.000 0.218 664 G HA3 -0.348 3.618 3.960 0.011 0.000 0.218 664 G C 1.725 176.600 174.900 -0.041 0.000 1.154 664 G CA 0.941 46.016 45.100 -0.042 0.000 0.767 664 G HN 0.469 nan 8.290 nan 0.000 0.552 665 K N 0.429 120.820 120.400 -0.015 0.000 2.057 665 K HA -0.071 4.256 4.320 0.011 0.000 0.207 665 K C 2.441 179.055 176.600 0.024 0.000 1.049 665 K CA 1.376 57.667 56.287 0.006 0.000 0.931 665 K CB -0.208 32.298 32.500 0.009 0.000 0.714 665 K HN 0.217 nan 8.250 nan 0.000 0.440 666 K N 0.251 120.651 120.400 0.002 0.000 2.026 666 K HA -0.105 4.221 4.320 0.011 0.000 0.208 666 K C 2.064 178.676 176.600 0.021 0.000 1.048 666 K CA 1.452 57.751 56.287 0.021 0.000 0.929 666 K CB -0.057 32.462 32.500 0.031 0.000 0.713 666 K HN 0.003 nan 8.250 nan 0.000 0.439 667 V N 1.919 121.785 119.914 -0.081 0.000 2.255 667 V HA -0.273 3.854 4.120 0.011 0.000 0.247 667 V C 2.308 178.480 176.094 0.130 0.000 1.051 667 V CA 1.618 63.916 62.300 -0.004 0.000 1.018 667 V CB -0.329 31.442 31.823 -0.085 0.000 0.641 667 V HN 0.364 nan 8.190 nan 0.000 0.445 668 L N 0.079 121.372 121.223 0.117 0.000 2.201 668 L HA -0.092 4.254 4.340 0.011 0.000 0.212 668 L C 2.518 179.604 176.870 0.360 0.000 1.105 668 L CA 1.641 56.628 54.840 0.244 0.000 0.775 668 L CB -1.098 41.064 42.059 0.172 0.000 0.913 668 L HN 0.525 nan 8.230 nan 0.000 0.440 669 G N -0.518 108.422 108.800 0.234 0.000 2.418 669 G HA2 -0.261 3.706 3.960 0.011 0.000 0.217 669 G HA3 -0.261 3.706 3.960 0.011 0.000 0.217 669 G C 1.707 176.751 174.900 0.241 0.000 1.158 669 G CA 0.773 46.006 45.100 0.222 0.000 0.771 669 G HN 0.485 nan 8.290 nan 0.000 0.545 670 A N 0.086 123.050 122.820 0.240 0.000 1.968 670 A HA 0.165 4.491 4.320 0.011 0.000 0.217 670 A C 2.125 179.927 177.584 0.364 0.000 1.169 670 A CA 1.294 53.483 52.037 0.253 0.000 0.638 670 A CB -0.468 18.698 19.000 0.277 0.000 0.812 670 A HN 0.378 nan 8.150 nan 0.000 0.446 671 F N 1.282 121.377 119.950 0.241 0.000 2.134 671 F HA -0.167 4.366 4.527 0.010 0.000 0.299 671 F C 2.531 178.409 175.800 0.130 0.000 1.097 671 F CA 1.863 59.985 58.000 0.203 0.000 1.264 671 F CB -0.200 38.872 39.000 0.121 0.000 1.001 671 F HN 0.203 nan 8.300 nan 0.000 0.479 672 S N 0.254 116.167 115.700 0.354 0.000 2.370 672 S HA -0.221 4.255 4.470 0.011 0.000 0.226 672 S C 1.490 176.124 174.600 0.055 0.000 1.033 672 S CA 1.587 59.941 58.200 0.257 0.000 1.011 672 S CB -0.509 62.998 63.200 0.512 0.000 0.852 672 S HN 0.455 nan 8.310 nan 0.000 0.457 673 D N 1.029 121.473 120.400 0.074 0.000 2.218 673 D HA -0.018 4.629 4.640 0.011 0.000 0.204 673 D C 2.030 178.318 176.300 -0.020 0.000 0.976 673 D CA 1.057 55.071 54.000 0.024 0.000 0.853 673 D CB -0.749 40.046 40.800 -0.008 0.000 0.939 673 D HN 0.480 nan 8.370 nan 0.000 0.481 674 G N 0.200 108.941 108.800 -0.097 0.000 2.448 674 G HA2 -0.157 3.810 3.960 0.011 0.000 0.218 674 G HA3 -0.157 3.810 3.960 0.011 0.000 0.218 674 G C 1.480 176.282 174.900 -0.164 0.000 1.135 674 G CA 0.062 45.107 45.100 -0.091 0.000 0.784 674 G HN 0.161 nan 8.290 nan 0.000 0.543 675 L N 1.147 122.187 121.223 -0.304 0.000 2.201 675 L HA 0.165 4.511 4.340 0.011 0.000 0.212 675 L C 2.981 179.699 176.870 -0.254 0.000 1.105 675 L CA 1.329 55.956 54.840 -0.356 0.000 0.775 675 L CB -0.552 41.200 42.059 -0.511 0.000 0.913 675 L HN 0.272 nan 8.230 nan 0.000 0.440 676 A N -2.229 120.447 122.820 -0.240 0.000 2.208 676 A HA -0.052 4.274 4.320 0.011 0.000 0.209 676 A C 0.623 177.833 177.584 -0.624 0.000 1.161 676 A CA 0.565 52.379 52.037 -0.371 0.000 0.782 676 A CB -0.732 18.042 19.000 -0.377 0.000 0.816 676 A HN 0.573 nan 8.150 nan 0.000 0.477 677 H N -1.491 117.492 119.070 -0.144 0.000 2.676 677 H HA 0.287 4.850 4.556 0.011 0.000 0.238 677 H C 0.679 175.933 175.328 -0.123 0.000 1.276 677 H CA -0.586 55.383 56.048 -0.130 0.000 0.983 677 H CB 0.439 30.109 29.762 -0.153 0.000 2.000 677 H HN 0.162 nan 8.280 nan 0.000 0.584 678 L N 1.409 122.579 121.223 -0.087 0.000 2.189 678 L HA -0.173 4.173 4.340 0.011 0.000 0.214 678 L C 1.475 178.307 176.870 -0.062 0.000 1.097 678 L CA 1.747 56.528 54.840 -0.098 0.000 0.764 678 L CB -0.398 41.573 42.059 -0.147 0.000 0.900 678 L HN 0.588 nan 8.230 nan 0.000 0.436 679 D N -3.167 117.205 120.400 -0.045 0.000 2.349 679 D HA -0.062 4.585 4.640 0.011 0.000 0.215 679 D C 0.848 177.141 176.300 -0.012 0.000 1.016 679 D CA 0.229 54.212 54.000 -0.028 0.000 0.870 679 D CB -0.265 40.517 40.800 -0.029 0.000 0.917 679 D HN 0.152 nan 8.370 nan 0.000 0.524 680 N N 0.209 118.908 118.700 -0.002 0.000 2.636 680 N HA 0.167 4.913 4.740 0.011 0.000 0.287 680 N C 0.785 176.284 175.510 -0.018 0.000 1.817 680 N CA -0.101 52.941 53.050 -0.015 0.000 0.842 680 N CB 0.374 38.851 38.487 -0.017 0.000 1.353 680 N HN 0.051 nan 8.380 nan 0.000 0.500 681 L N 0.280 121.507 121.223 0.007 0.000 2.046 681 L HA -0.121 4.226 4.340 0.011 0.000 0.208 681 L C 2.141 179.078 176.870 0.112 0.000 1.077 681 L CA 1.223 56.116 54.840 0.089 0.000 0.747 681 L CB -0.045 42.063 42.059 0.083 0.000 0.896 681 L HN 0.171 nan 8.230 nan 0.000 0.432 682 K N 0.001 120.400 120.400 -0.001 0.000 2.032 682 K HA -0.136 4.190 4.320 0.011 0.000 0.209 682 K C 2.138 178.737 176.600 -0.002 0.000 1.048 682 K CA 1.454 57.715 56.287 -0.043 0.000 0.927 682 K CB -0.528 31.821 32.500 -0.251 0.000 0.712 682 K HN 0.394 nan 8.250 nan 0.000 0.441 683 G N 0.398 109.172 108.800 -0.044 0.000 2.408 683 G HA2 -0.210 3.756 3.960 0.011 0.000 0.217 683 G HA3 -0.210 3.756 3.960 0.011 0.000 0.217 683 G C 1.447 176.278 174.900 -0.115 0.000 1.150 683 G CA 1.148 46.213 45.100 -0.058 0.000 0.776 683 G HN 0.221 nan 8.290 nan 0.000 0.542 684 T N 0.618 115.058 114.554 -0.190 0.000 2.788 684 T HA -0.035 4.322 4.350 0.011 0.000 0.268 684 T C 1.610 176.033 174.700 -0.460 0.000 1.044 684 T CA 0.793 62.649 62.100 -0.407 0.000 1.139 684 T CB -0.254 68.281 68.868 -0.556 0.000 0.867 684 T HN 0.298 nan 8.240 nan 0.000 0.454 685 F N 0.452 120.352 119.950 -0.082 0.000 2.664 685 F HA 0.498 5.030 4.527 0.009 0.000 0.303 685 F C 2.101 177.896 175.800 -0.009 0.000 1.092 685 F CA -0.485 57.480 58.000 -0.058 0.000 1.305 685 F CB -0.216 38.727 39.000 -0.094 0.000 1.054 685 F HN 0.066 nan 8.300 nan 0.000 0.565 686 A N 0.268 123.164 122.820 0.126 0.000 1.892 686 A HA -0.235 4.091 4.320 0.011 0.000 0.218 686 A C 2.288 179.935 177.584 0.105 0.000 1.188 686 A CA 2.704 54.815 52.037 0.123 0.000 0.631 686 A CB -1.175 17.871 19.000 0.078 0.000 0.822 686 A HN 0.315 nan 8.150 nan 0.000 0.447 687 T N 0.326 114.922 114.554 0.070 0.000 2.708 687 T HA -0.066 4.291 4.350 0.011 0.000 0.266 687 T C 1.819 176.585 174.700 0.110 0.000 1.037 687 T CA 1.451 63.589 62.100 0.063 0.000 1.146 687 T CB -0.384 68.501 68.868 0.029 0.000 0.865 687 T HN 0.358 nan 8.240 nan 0.000 0.435 688 L N 0.915 122.236 121.223 0.164 0.000 2.131 688 L HA -0.086 4.261 4.340 0.011 0.000 0.210 688 L C 2.870 179.932 176.870 0.320 0.000 1.092 688 L CA 0.842 55.842 54.840 0.267 0.000 0.759 688 L CB -0.563 41.692 42.059 0.327 0.000 0.903 688 L HN 0.297 nan 8.230 nan 0.000 0.435 689 S N 0.072 115.905 115.700 0.222 0.000 2.348 689 S HA -0.219 4.257 4.470 0.011 0.000 0.221 689 S C 1.823 176.506 174.600 0.139 0.000 1.033 689 S CA 1.607 59.941 58.200 0.225 0.000 1.010 689 S CB -0.064 63.274 63.200 0.229 0.000 0.891 689 S HN 0.454 nan 8.310 nan 0.000 0.442 690 E N 0.371 120.622 120.200 0.085 0.000 2.077 690 E HA -0.157 4.199 4.350 0.011 0.000 0.193 690 E C 2.102 178.691 176.600 -0.018 0.000 0.989 690 E CA 1.317 57.724 56.400 0.011 0.000 0.800 690 E CB -0.318 29.395 29.700 0.022 0.000 0.746 690 E HN 0.430 nan 8.360 nan 0.000 0.452 691 L N 0.668 121.913 121.223 0.035 0.000 2.012 691 L HA -0.214 4.133 4.340 0.011 0.000 0.210 691 L C 1.957 178.779 176.870 -0.079 0.000 1.073 691 L CA 2.053 56.881 54.840 -0.019 0.000 0.748 691 L CB -0.432 41.631 42.059 0.008 0.000 0.891 691 L HN 0.096 nan 8.230 nan 0.000 0.431 692 H N -2.165 116.905 119.070 -0.000 0.000 2.457 692 H HA -0.143 4.422 4.556 0.014 0.000 0.294 692 H C 2.297 177.562 175.328 -0.106 0.000 1.064 692 H CA 1.613 57.697 56.048 0.060 0.000 1.330 692 H CB -0.373 29.598 29.762 0.348 0.000 1.395 692 H HN 0.568 nan 8.280 nan 0.000 0.541 693 C N 0.174 119.275 119.300 -0.333 0.000 2.631 693 C HA -0.064 4.403 4.460 0.011 0.000 0.283 693 C C 2.232 177.030 174.990 -0.320 0.000 1.295 693 C CA 0.784 59.393 59.018 -0.681 0.000 1.697 693 C CB -0.386 26.681 27.740 -1.122 0.000 2.128 693 C HN 0.530 nan 8.230 nan 0.000 0.503 694 D N 0.169 120.436 120.400 -0.222 0.000 2.144 694 D HA -0.096 4.551 4.640 0.011 0.000 0.200 694 D C 2.128 178.271 176.300 -0.262 0.000 0.978 694 D CA 1.155 55.078 54.000 -0.127 0.000 0.833 694 D CB -0.390 40.404 40.800 -0.011 0.000 0.961 694 D HN 0.623 nan 8.370 nan 0.000 0.470 695 K N 0.032 120.243 120.400 -0.315 0.000 2.287 695 K HA 0.130 4.456 4.320 0.011 0.000 0.199 695 K C 1.976 178.274 176.600 -0.503 0.000 1.061 695 K CA 0.031 56.120 56.287 -0.330 0.000 0.976 695 K CB 0.429 32.829 32.500 -0.166 0.000 0.898 695 K HN 0.047 nan 8.250 nan 0.000 0.492 696 L N 0.080 121.041 121.223 -0.438 0.000 2.416 696 L HA 0.079 4.425 4.340 0.011 0.000 0.216 696 L C -0.117 176.635 176.870 -0.196 0.000 1.098 696 L CA 0.098 54.757 54.840 -0.301 0.000 0.840 696 L CB -0.203 41.703 42.059 -0.254 0.000 0.981 696 L HN 0.281 nan 8.230 nan 0.000 0.462 697 H N -0.933 118.161 119.070 0.040 0.000 2.770 697 H HA -0.104 4.458 4.556 0.009 0.000 0.309 697 H C -0.309 175.136 175.328 0.195 0.000 1.206 697 H CA 0.157 56.269 56.048 0.107 0.000 1.147 697 H CB -2.215 27.609 29.762 0.105 0.000 1.422 697 H HN 0.069 nan 8.280 nan 0.000 0.420 698 V N 1.589 121.585 119.914 0.136 0.000 2.368 698 V HA 0.032 4.158 4.120 0.011 0.000 0.266 698 V C 1.015 177.096 176.094 -0.022 0.000 1.045 698 V CA -0.560 61.642 62.300 -0.164 0.000 0.899 698 V CB 1.616 33.208 31.823 -0.384 0.000 1.006 698 V HN 0.284 nan 8.190 nan 0.000 0.470 699 D N 7.801 128.211 120.400 0.017 0.000 2.472 699 D HA 0.054 4.701 4.640 0.011 0.000 0.248 699 D C -1.471 174.549 176.300 -0.466 0.000 1.174 699 D CA -1.580 52.366 54.000 -0.089 0.000 0.883 699 D CB 1.714 42.537 40.800 0.039 0.000 1.149 699 D HN 0.244 nan 8.370 nan 0.000 0.488 700 P HA -0.147 nan 4.420 nan 0.000 0.222 700 P C 0.903 177.861 177.300 -0.570 0.000 1.142 700 P CA 0.772 63.340 63.100 -0.887 0.000 0.788 700 P CB 0.287 31.626 31.700 -0.601 0.000 0.767 701 E N -0.161 119.839 120.200 -0.333 0.000 2.204 701 E HA -0.169 4.187 4.350 0.011 0.000 0.195 701 E C 1.702 178.204 176.600 -0.163 0.000 0.990 701 E CA 1.097 57.396 56.400 -0.169 0.000 0.821 701 E CB -0.907 28.746 29.700 -0.079 0.000 0.750 701 E HN 0.189 nan 8.360 nan 0.000 0.477 702 N N -0.431 118.104 118.700 -0.276 0.000 2.244 702 N HA -0.126 4.620 4.740 0.011 0.000 0.183 702 N C 1.255 176.697 175.510 -0.112 0.000 1.016 702 N CA 0.852 53.791 53.050 -0.185 0.000 0.866 702 N CB -0.216 38.141 38.487 -0.216 0.000 0.980 702 N HN 0.229 nan 8.380 nan 0.000 0.430 703 F N 1.798 121.710 119.950 -0.063 0.000 2.186 703 F HA 0.008 4.540 4.527 0.009 0.000 0.299 703 F C 2.412 178.180 175.800 -0.054 0.000 1.090 703 F CA 0.579 58.532 58.000 -0.077 0.000 1.307 703 F CB -0.674 38.250 39.000 -0.127 0.000 1.019 703 F HN -0.048 nan 8.300 nan 0.000 0.489 704 R N 0.217 120.777 120.500 0.099 0.000 2.073 704 R HA -0.113 4.234 4.340 0.011 0.000 0.234 704 R C 2.276 178.579 176.300 0.006 0.000 1.134 704 R CA 1.327 57.454 56.100 0.044 0.000 0.952 704 R CB -0.840 29.462 30.300 0.004 0.000 0.850 704 R HN 0.295 nan 8.270 nan 0.000 0.433 705 L N 0.559 121.751 121.223 -0.053 0.000 2.046 705 L HA -0.205 4.142 4.340 0.011 0.000 0.208 705 L C 2.481 179.342 176.870 -0.015 0.000 1.077 705 L CA 0.795 55.554 54.840 -0.135 0.000 0.747 705 L CB -0.469 41.418 42.059 -0.287 0.000 0.896 705 L HN 0.190 nan 8.230 nan 0.000 0.432 706 L N 0.296 121.540 121.223 0.035 0.000 2.046 706 L HA -0.083 4.264 4.340 0.011 0.000 0.208 706 L C 2.349 179.238 176.870 0.032 0.000 1.077 706 L CA 2.098 56.971 54.840 0.055 0.000 0.747 706 L CB -1.045 41.066 42.059 0.087 0.000 0.896 706 L HN 0.135 nan 8.230 nan 0.000 0.432 707 G N -0.802 108.028 108.800 0.050 0.000 2.422 707 G HA2 -0.293 3.673 3.960 0.011 0.000 0.218 707 G HA3 -0.293 3.673 3.960 0.011 0.000 0.218 707 G C 1.436 176.377 174.900 0.069 0.000 1.146 707 G CA 0.821 45.955 45.100 0.058 0.000 0.769 707 G HN 0.454 nan 8.290 nan 0.000 0.547 708 N N 0.280 119.021 118.700 0.068 0.000 2.216 708 N HA -0.068 4.678 4.740 0.011 0.000 0.183 708 N C 2.331 177.891 175.510 0.084 0.000 1.017 708 N CA 0.892 53.993 53.050 0.085 0.000 0.861 708 N CB -0.396 38.137 38.487 0.076 0.000 0.986 708 N HN 0.182 nan 8.380 nan 0.000 0.428 709 V N 1.510 121.473 119.914 0.083 0.000 2.427 709 V HA -0.154 3.973 4.120 0.011 0.000 0.248 709 V C 2.336 178.433 176.094 0.004 0.000 1.051 709 V CA 0.888 63.227 62.300 0.066 0.000 1.048 709 V CB -0.467 31.407 31.823 0.084 0.000 0.666 709 V HN 0.185 nan 8.190 nan 0.000 0.456 710 L N -0.002 121.213 121.223 -0.015 0.000 2.046 710 L HA -0.106 4.241 4.340 0.011 0.000 0.208 710 L C 2.351 179.182 176.870 -0.065 0.000 1.077 710 L CA 1.848 56.650 54.840 -0.063 0.000 0.747 710 L CB -0.533 41.454 42.059 -0.120 0.000 0.896 710 L HN 0.123 nan 8.230 nan 0.000 0.432 711 V N -1.171 118.744 119.914 0.002 0.000 2.343 711 V HA -0.351 3.775 4.120 0.011 0.000 0.247 711 V C 2.636 178.671 176.094 -0.099 0.000 1.051 711 V CA 1.880 64.190 62.300 0.017 0.000 1.036 711 V CB -0.772 31.171 31.823 0.200 0.000 0.654 711 V HN 0.646 nan 8.190 nan 0.000 0.451 712 C N -0.790 118.493 119.300 -0.029 0.000 2.425 712 C HA -0.098 4.369 4.460 0.011 0.000 0.277 712 C C 2.739 177.681 174.990 -0.079 0.000 1.280 712 C CA 0.814 59.811 59.018 -0.035 0.000 1.744 712 C CB -0.799 26.936 27.740 -0.009 0.000 1.989 712 C HN 0.447 nan 8.230 nan 0.000 0.491 713 V N 0.867 120.727 119.914 -0.090 0.000 2.358 713 V HA -0.189 3.937 4.120 0.011 0.000 0.246 713 V C 2.309 178.336 176.094 -0.112 0.000 1.047 713 V CA 1.720 63.980 62.300 -0.067 0.000 1.035 713 V CB -0.557 31.219 31.823 -0.078 0.000 0.658 713 V HN 0.551 nan 8.190 nan 0.000 0.452 714 L N 0.041 121.105 121.223 -0.265 0.000 2.046 714 L HA -0.142 4.205 4.340 0.011 0.000 0.208 714 L C 2.740 179.320 176.870 -0.483 0.000 1.077 714 L CA 1.570 56.197 54.840 -0.355 0.000 0.747 714 L CB -0.821 40.811 42.059 -0.712 0.000 0.896 714 L HN 0.356 nan 8.230 nan 0.000 0.432 715 A N -0.972 121.420 122.820 -0.713 0.000 1.877 715 A HA -0.277 4.049 4.320 0.011 0.000 0.216 715 A C 2.276 179.846 177.584 -0.024 0.000 1.186 715 A CA 1.699 53.553 52.037 -0.306 0.000 0.620 715 A CB -0.990 17.974 19.000 -0.060 0.000 0.822 715 A HN 0.523 nan 8.150 nan 0.000 0.443 716 H N -1.935 117.065 119.070 -0.117 0.000 2.353 716 H HA -0.229 4.333 4.556 0.011 0.000 0.300 716 H C 2.166 177.437 175.328 -0.096 0.000 1.090 716 H CA 2.167 58.169 56.048 -0.077 0.000 1.327 716 H CB -0.101 29.617 29.762 -0.073 0.000 1.383 716 H HN 0.719 nan 8.280 nan 0.000 0.508 717 H N -0.577 118.317 119.070 -0.294 0.000 2.363 717 H HA -0.062 4.501 4.556 0.011 0.000 0.301 717 H C 1.553 176.525 175.328 -0.592 0.000 1.074 717 H CA 1.917 57.648 56.048 -0.529 0.000 1.354 717 H CB -0.240 29.154 29.762 -0.614 0.000 1.397 717 H HN 0.249 nan 8.280 nan 0.000 0.516 718 F N -0.152 119.702 119.950 -0.161 0.000 2.754 718 F HA 0.203 4.736 4.527 0.010 0.000 0.297 718 F C 2.040 177.806 175.800 -0.056 0.000 1.122 718 F CA 0.378 58.303 58.000 -0.124 0.000 1.400 718 F CB 0.065 39.076 39.000 0.019 0.000 1.117 718 F HN 0.468 nan 8.300 nan 0.000 0.587 719 G N 1.180 110.027 108.800 0.078 0.000 2.651 719 G HA2 -0.503 3.463 3.960 0.011 0.000 0.315 719 G HA3 -0.503 3.463 3.960 0.011 0.000 0.315 719 G C 1.242 176.236 174.900 0.158 0.000 1.258 719 G CA 0.814 45.963 45.100 0.082 0.000 1.002 719 G HN 0.309 nan 8.290 nan 0.000 0.551 720 K N 0.602 121.066 120.400 0.107 0.000 2.173 720 K HA -0.187 4.140 4.320 0.011 0.000 0.207 720 K C 2.433 179.107 176.600 0.124 0.000 1.046 720 K CA 2.332 58.679 56.287 0.100 0.000 0.929 720 K CB -0.237 32.300 32.500 0.062 0.000 0.720 720 K HN 0.608 nan 8.250 nan 0.000 0.453 721 E N -0.578 119.716 120.200 0.156 0.000 2.268 721 E HA -0.164 4.192 4.350 0.011 0.000 0.195 721 E C -0.121 176.589 176.600 0.183 0.000 0.995 721 E CA 0.315 56.804 56.400 0.149 0.000 0.836 721 E CB 0.032 29.829 29.700 0.162 0.000 0.763 721 E HN 0.216 nan 8.360 nan 0.000 0.491 722 F N 2.778 122.778 119.950 0.083 0.000 2.626 722 F HA 0.112 4.646 4.527 0.011 0.000 0.353 722 F C 0.132 175.973 175.800 0.069 0.000 1.230 722 F CA -0.344 57.700 58.000 0.073 0.000 1.298 722 F CB -0.373 38.692 39.000 0.108 0.000 1.670 722 F HN -0.162 nan 8.300 nan 0.000 0.633 723 T N 1.654 116.163 114.554 -0.076 0.000 2.766 723 T HA 0.202 4.559 4.350 0.011 0.000 0.295 723 T C -1.577 173.027 174.700 -0.160 0.000 1.024 723 T CA -1.405 60.652 62.100 -0.072 0.000 1.018 723 T CB 1.003 69.844 68.868 -0.044 0.000 1.002 723 T HN 0.158 nan 8.240 nan 0.000 0.532 724 P HA -0.020 nan 4.420 nan 0.000 0.216 724 P C -1.477 175.764 177.300 -0.098 0.000 1.153 724 P CA 1.244 64.301 63.100 -0.072 0.000 0.858 724 P CB -1.050 30.637 31.700 -0.022 0.000 0.789 725 P HA -0.086 nan 4.420 nan 0.000 0.217 725 P C 1.551 178.788 177.300 -0.104 0.000 1.151 725 P CA 0.985 64.042 63.100 -0.073 0.000 0.828 725 P CB -0.361 31.309 31.700 -0.051 0.000 0.788 726 V N 0.071 119.886 119.914 -0.166 0.000 2.295 726 V HA -0.276 3.850 4.120 0.011 0.000 0.246 726 V C 2.698 178.624 176.094 -0.280 0.000 1.049 726 V CA 1.945 64.130 62.300 -0.191 0.000 1.024 726 V CB -1.248 30.427 31.823 -0.247 0.000 0.648 726 V HN 0.193 nan 8.190 nan 0.000 0.447 727 Q N 0.140 119.600 119.800 -0.566 0.000 2.061 727 Q HA -0.253 4.093 4.340 0.011 0.000 0.204 727 Q C 2.253 178.235 176.000 -0.030 0.000 0.984 727 Q CA 2.230 57.786 55.803 -0.412 0.000 0.846 727 Q CB -0.323 28.263 28.738 -0.253 0.000 0.902 727 Q HN 0.614 nan 8.270 nan 0.000 0.421 728 A N 0.832 123.624 122.820 -0.046 0.000 1.908 728 A HA -0.175 4.151 4.320 0.011 0.000 0.218 728 A C 2.297 179.887 177.584 0.010 0.000 1.181 728 A CA 1.942 53.979 52.037 0.001 0.000 0.627 728 A CB -1.042 17.948 19.000 -0.016 0.000 0.818 728 A HN 0.601 nan 8.150 nan 0.000 0.445 729 A N -1.812 120.997 122.820 -0.019 0.000 1.898 729 A HA -0.054 4.273 4.320 0.011 0.000 0.216 729 A C 2.092 179.632 177.584 -0.073 0.000 1.181 729 A CA 1.505 53.501 52.037 -0.069 0.000 0.620 729 A CB -0.748 18.179 19.000 -0.121 0.000 0.819 729 A HN 0.573 nan 8.150 nan 0.000 0.442 730 Y N 0.210 120.531 120.300 0.035 0.000 2.293 730 Y HA -0.167 4.390 4.550 0.010 0.000 0.291 730 Y C 2.788 178.762 175.900 0.124 0.000 1.137 730 Y CA 1.625 59.801 58.100 0.126 0.000 1.202 730 Y CB 0.003 38.628 38.460 0.275 0.000 0.990 730 Y HN 0.323 nan 8.280 nan 0.000 0.537 731 Q N 0.384 120.321 119.800 0.229 0.000 2.170 731 Q HA -0.178 4.168 4.340 0.011 0.000 0.203 731 Q C 1.950 178.010 176.000 0.100 0.000 0.976 731 Q CA 1.301 57.202 55.803 0.163 0.000 0.858 731 Q CB -0.202 28.609 28.738 0.122 0.000 0.907 731 Q HN 0.524 nan 8.270 nan 0.000 0.433 732 K N -0.037 120.396 120.400 0.054 0.000 2.057 732 K HA -0.058 4.269 4.320 0.011 0.000 0.206 732 K C 2.228 178.828 176.600 -0.000 0.000 1.050 732 K CA 1.021 57.318 56.287 0.016 0.000 0.935 732 K CB -0.016 32.476 32.500 -0.013 0.000 0.715 732 K HN -0.029 nan 8.250 nan 0.000 0.439 733 V N 1.024 120.926 119.914 -0.020 0.000 2.295 733 V HA -0.211 3.915 4.120 0.011 0.000 0.246 733 V C 2.173 178.283 176.094 0.027 0.000 1.049 733 V CA 1.553 63.819 62.300 -0.057 0.000 1.024 733 V CB -0.279 31.456 31.823 -0.146 0.000 0.648 733 V HN 0.178 nan 8.190 nan 0.000 0.447 734 V N 0.096 120.102 119.914 0.154 0.000 2.490 734 V HA -0.202 3.925 4.120 0.011 0.000 0.250 734 V C 2.517 178.669 176.094 0.097 0.000 1.061 734 V CA 2.136 64.559 62.300 0.205 0.000 1.064 734 V CB -0.321 31.654 31.823 0.253 0.000 0.670 734 V HN 0.517 nan 8.190 nan 0.000 0.461 735 A N -0.203 122.656 122.820 0.065 0.000 1.930 735 A HA 0.039 4.365 4.320 0.011 0.000 0.217 735 A C 2.328 179.913 177.584 0.002 0.000 1.175 735 A CA 1.630 53.689 52.037 0.036 0.000 0.627 735 A CB -1.189 17.832 19.000 0.035 0.000 0.815 735 A HN 0.613 nan 8.150 nan 0.000 0.443 736 G N -0.541 108.248 108.800 -0.018 0.000 2.402 736 G HA2 -0.077 3.889 3.960 0.011 0.000 0.216 736 G HA3 -0.077 3.889 3.960 0.011 0.000 0.216 736 G C 1.500 176.344 174.900 -0.094 0.000 1.162 736 G CA 1.198 46.270 45.100 -0.047 0.000 0.777 736 G HN 0.287 nan 8.290 nan 0.000 0.539 737 V N 1.580 121.409 119.914 -0.141 0.000 2.307 737 V HA -0.113 4.014 4.120 0.011 0.000 0.245 737 V C 3.343 179.240 176.094 -0.329 0.000 1.045 737 V CA 1.993 64.103 62.300 -0.317 0.000 1.024 737 V CB -0.857 30.758 31.823 -0.346 0.000 0.651 737 V HN 0.463 nan 8.190 nan 0.000 0.449 738 A N -0.147 122.582 122.820 -0.151 0.000 1.908 738 A HA -0.286 4.040 4.320 0.011 0.000 0.218 738 A C 2.161 179.719 177.584 -0.044 0.000 1.181 738 A CA 2.225 54.220 52.037 -0.070 0.000 0.627 738 A CB -0.781 18.259 19.000 0.068 0.000 0.818 738 A HN 0.614 nan 8.150 nan 0.000 0.445 739 N N -0.188 118.491 118.700 -0.035 0.000 2.188 739 N HA -0.098 4.649 4.740 0.011 0.000 0.184 739 N C 1.983 177.499 175.510 0.010 0.000 1.018 739 N CA 1.139 54.193 53.050 0.005 0.000 0.858 739 N CB -0.163 38.328 38.487 0.007 0.000 0.989 739 N HN 0.455 nan 8.380 nan 0.000 0.426 740 A N 1.307 124.089 122.820 -0.064 0.000 1.902 740 A HA -0.064 4.263 4.320 0.011 0.000 0.217 740 A C 2.223 179.803 177.584 -0.008 0.000 1.181 740 A CA 0.860 52.880 52.037 -0.028 0.000 0.623 740 A CB -0.626 18.358 19.000 -0.026 0.000 0.818 740 A HN 0.233 nan 8.150 nan 0.000 0.443 741 L N -1.151 119.937 121.223 -0.225 0.000 2.291 741 L HA -0.083 4.264 4.340 0.011 0.000 0.214 741 L C 2.656 179.582 176.870 0.092 0.000 1.120 741 L CA 0.773 55.437 54.840 -0.294 0.000 0.799 741 L CB -0.189 41.232 42.059 -1.063 0.000 0.925 741 L HN 0.445 nan 8.230 nan 0.000 0.446 742 A N -2.180 120.727 122.820 0.144 0.000 2.238 742 A HA -0.105 4.222 4.320 0.011 0.000 0.210 742 A C 2.032 179.792 177.584 0.294 0.000 1.179 742 A CA 0.054 52.183 52.037 0.154 0.000 0.827 742 A CB -0.654 18.340 19.000 -0.010 0.000 0.856 742 A HN 0.394 nan 8.150 nan 0.000 0.488 743 H N 0.505 119.683 119.070 0.180 0.000 2.387 743 H HA -0.048 4.514 4.556 0.011 0.000 0.299 743 H C 0.715 176.165 175.328 0.204 0.000 1.099 743 H CA 1.393 57.536 56.048 0.158 0.000 1.315 743 H CB 0.267 30.090 29.762 0.101 0.000 1.380 743 H HN 0.194 nan 8.280 nan 0.000 0.513 744 K N 0.519 121.028 120.400 0.181 0.000 2.437 744 K HA 0.015 4.342 4.320 0.011 0.000 0.198 744 K C -0.472 176.249 176.600 0.202 0.000 1.024 744 K CA -0.156 56.193 56.287 0.102 0.000 1.148 744 K CB -0.231 32.334 32.500 0.107 0.000 0.860 744 K HN 0.303 nan 8.250 nan 0.000 0.515 745 Y N 1.349 121.715 120.300 0.110 0.000 2.411 745 Y HA -0.023 4.535 4.550 0.012 0.000 0.333 745 Y C 1.121 177.096 175.900 0.126 0.000 1.186 745 Y CA 0.136 58.301 58.100 0.110 0.000 1.381 745 Y CB 0.534 39.032 38.460 0.064 0.000 1.273 745 Y HN 0.278 nan 8.280 nan 0.000 0.546 746 H N 0.000 119.131 119.070 0.101 0.000 2.539 746 H HA 0.000 4.562 4.556 0.010 0.000 0.296 746 H CA 0.000 56.083 56.048 0.059 0.000 1.023 746 H CB 0.000 29.770 29.762 0.013 0.000 1.292 746 H HN 0.000 nan 8.280 nan 0.000 0.496