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 1fyv_1_A DATA FIRST_RESID 625 DATA SEQUENCE NIPLEELQRN LQFHAFISYS GHDSFWVKNE LLPNLEKEGX QIcLHERNFV DATA SEQUENCE PGKSIVENII TcIEKSYKSI FVLSPNFVQS EWCHYELYFA HHNLFHEGSN DATA SEQUENCE SLILILLEPI PQYSIPSSYH KLKSLXARRT YLEWPKEKSK RGLFWANLRA DATA SEQUENCE AINIKLTEQA K 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 625 N HA 0.000 nan 4.740 nan 0.000 0.220 625 N C 0.000 175.568 175.510 0.097 0.000 1.280 625 N CA 0.000 53.094 53.050 0.073 0.000 0.885 625 N CB 0.000 38.533 38.487 0.077 0.000 1.341 626 I N 1.255 121.880 120.570 0.092 0.000 3.089 626 I HA -0.054 4.116 4.170 -0.001 0.000 0.321 626 I C -1.932 174.149 176.117 -0.059 0.000 1.222 626 I CA -0.364 60.913 61.300 -0.039 0.000 1.452 626 I CB -1.351 36.527 38.000 -0.203 0.000 1.321 626 I HN 0.285 nan 8.210 nan 0.000 0.539 627 P HA 0.234 nan 4.420 nan 0.000 0.262 627 P C 0.773 177.972 177.300 -0.167 0.000 1.620 627 P CA -0.540 62.510 63.100 -0.083 0.000 1.089 627 P CB 0.778 32.445 31.700 -0.055 0.000 1.601 628 L N 2.155 123.224 121.223 -0.256 0.000 2.171 628 L HA -0.290 4.049 4.340 -0.001 0.000 0.216 628 L C 1.864 178.630 176.870 -0.172 0.000 1.084 628 L CA 2.037 56.708 54.840 -0.283 0.000 0.771 628 L CB -0.885 40.981 42.059 -0.321 0.000 0.890 628 L HN 0.303 nan 8.230 nan 0.000 0.437 629 E N -0.568 119.559 120.200 -0.123 0.000 2.001 629 E HA -0.175 4.175 4.350 -0.001 0.000 0.195 629 E C 1.714 178.269 176.600 -0.076 0.000 1.002 629 E CA 1.219 57.568 56.400 -0.085 0.000 0.819 629 E CB -0.523 29.140 29.700 -0.062 0.000 0.769 629 E HN 0.325 nan 8.360 nan 0.000 0.454 630 E N 0.484 120.640 120.200 -0.073 0.000 2.499 630 E HA -0.076 4.274 4.350 -0.001 0.000 0.207 630 E C -0.250 176.309 176.600 -0.067 0.000 1.175 630 E CA 0.263 56.627 56.400 -0.060 0.000 0.932 630 E CB -0.520 29.148 29.700 -0.053 0.000 0.906 630 E HN 0.109 nan 8.360 nan 0.000 0.556 631 L N 0.928 122.100 121.223 -0.084 0.000 2.343 631 L HA 0.055 4.395 4.340 -0.001 0.000 0.275 631 L C 1.276 178.127 176.870 -0.032 0.000 1.056 631 L CA -0.232 54.562 54.840 -0.077 0.000 0.804 631 L CB 1.572 43.551 42.059 -0.133 0.000 1.203 631 L HN -0.182 nan 8.230 nan 0.000 0.440 632 Q N 2.312 122.110 119.800 -0.003 0.000 1.935 632 Q HA -0.116 4.223 4.340 -0.001 0.000 0.212 632 Q C 0.364 176.373 176.000 0.015 0.000 1.008 632 Q CA 1.532 57.344 55.803 0.014 0.000 0.868 632 Q CB -0.525 28.234 28.738 0.035 0.000 0.946 632 Q HN 0.338 nan 8.270 nan 0.000 0.418 633 R N 1.037 121.558 120.500 0.034 0.000 2.822 633 R HA 0.122 4.461 4.340 -0.001 0.000 0.277 633 R C 0.191 176.499 176.300 0.014 0.000 1.102 633 R CA -0.110 56.011 56.100 0.036 0.000 1.207 633 R CB -0.277 30.064 30.300 0.068 0.000 1.139 633 R HN 0.315 nan 8.270 nan 0.000 0.557 634 N N 1.599 120.308 118.700 0.014 0.000 3.170 634 N HA 0.123 4.862 4.740 -0.001 0.000 0.305 634 N C -0.711 174.795 175.510 -0.007 0.000 1.499 634 N CA -0.075 52.969 53.050 -0.009 0.000 1.110 634 N CB -0.087 38.394 38.487 -0.011 0.000 1.390 634 N HN 0.302 nan 8.380 nan 0.000 0.508 635 L N 1.242 122.465 121.223 -0.000 0.000 2.416 635 L HA 0.130 4.470 4.340 -0.001 0.000 0.272 635 L C 1.647 178.476 176.870 -0.068 0.000 1.161 635 L CA 0.026 54.879 54.840 0.022 0.000 0.845 635 L CB 0.968 43.074 42.059 0.078 0.000 1.119 635 L HN 0.189 nan 8.230 nan 0.000 0.464 636 Q N 2.170 121.911 119.800 -0.099 0.000 2.396 636 Q HA 0.218 4.558 4.340 -0.001 0.000 0.209 636 Q C -0.856 174.738 176.000 -0.677 0.000 0.906 636 Q CA 0.583 56.134 55.803 -0.419 0.000 0.927 636 Q CB 0.558 28.944 28.738 -0.587 0.000 1.069 636 Q HN 0.457 nan 8.270 nan 0.000 0.523 637 F N -2.363 117.630 119.950 0.072 0.000 2.599 637 F HA 0.288 4.815 4.527 -0.000 0.000 0.311 637 F C 0.426 176.320 175.800 0.156 0.000 1.076 637 F CA -1.021 57.068 58.000 0.147 0.000 0.937 637 F CB 1.137 40.251 39.000 0.190 0.000 1.282 637 F HN -0.160 nan 8.300 nan 0.000 0.460 638 H N 0.792 120.048 119.070 0.310 0.000 2.395 638 H HA 0.462 5.018 4.556 -0.001 0.000 0.299 638 H C 0.328 175.835 175.328 0.298 0.000 1.070 638 H CA 1.129 57.331 56.048 0.258 0.000 1.356 638 H CB 0.145 30.010 29.762 0.171 0.000 1.401 638 H HN 0.574 nan 8.280 nan 0.000 0.524 639 A N -0.302 122.771 122.820 0.420 0.000 2.604 639 A HA 0.447 4.766 4.320 -0.001 0.000 0.295 639 A C -1.699 176.067 177.584 0.303 0.000 1.067 639 A CA -0.780 51.441 52.037 0.307 0.000 0.683 639 A CB 0.706 19.830 19.000 0.206 0.000 1.281 639 A HN 0.211 nan 8.150 nan 0.000 0.407 640 F N 2.224 122.246 119.950 0.121 0.000 2.411 640 F HA 0.748 5.275 4.527 -0.001 0.000 0.352 640 F C -0.840 175.061 175.800 0.168 0.000 1.123 640 F CA -0.872 57.191 58.000 0.106 0.000 1.044 640 F CB 0.735 39.826 39.000 0.152 0.000 1.135 640 F HN 0.420 nan 8.300 nan 0.000 0.461 641 I N 5.704 126.131 120.570 -0.237 0.000 2.328 641 I HA 0.182 4.351 4.170 -0.001 0.000 0.287 641 I C -0.254 175.647 176.117 -0.360 0.000 1.012 641 I CA -0.496 60.665 61.300 -0.233 0.000 1.195 641 I CB 1.502 39.493 38.000 -0.016 0.000 1.350 641 I HN 0.534 nan 8.210 nan 0.000 0.464 642 S N 7.512 123.028 115.700 -0.307 0.000 2.422 642 S HA 0.605 5.075 4.470 -0.001 0.000 0.308 642 S C -0.746 174.089 174.600 0.392 0.000 1.097 642 S CA -0.375 57.836 58.200 0.019 0.000 1.099 642 S CB 0.240 63.530 63.200 0.150 0.000 0.976 642 S HN 0.499 nan 8.310 nan 0.000 0.471 643 Y N 1.310 121.780 120.300 0.283 0.000 2.818 643 Y HA 0.790 5.340 4.550 -0.001 0.000 0.322 643 Y C -0.355 175.773 175.900 0.381 0.000 1.323 643 Y CA -1.312 57.001 58.100 0.354 0.000 1.090 643 Y CB 0.786 39.365 38.460 0.198 0.000 1.328 643 Y HN 0.423 nan 8.280 nan 0.000 0.482 644 S N -0.231 115.725 115.700 0.426 0.000 2.475 644 S HA 0.432 4.902 4.470 -0.001 0.000 0.298 644 S C 1.070 175.847 174.600 0.295 0.000 1.119 644 S CA -0.045 58.296 58.200 0.236 0.000 1.085 644 S CB 0.915 64.269 63.200 0.257 0.000 1.028 644 S HN 1.199 nan 8.310 nan 0.000 0.489 645 G N 2.581 111.482 108.800 0.168 0.000 2.485 645 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.221 645 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.221 645 G C 0.947 175.988 174.900 0.235 0.000 1.115 645 G CA 1.156 46.364 45.100 0.180 0.000 0.751 645 G HN 0.888 nan 8.290 nan 0.000 0.567 646 H N 0.644 119.801 119.070 0.145 0.000 2.387 646 H HA 0.012 4.568 4.556 -0.001 0.000 0.299 646 H C 1.515 176.947 175.328 0.175 0.000 1.090 646 H CA 1.387 57.514 56.048 0.132 0.000 1.332 646 H CB 0.119 29.938 29.762 0.095 0.000 1.386 646 H HN 0.286 nan 8.280 nan 0.000 0.516 647 D N -0.527 120.092 120.400 0.365 0.000 2.319 647 D HA -0.035 4.604 4.640 -0.001 0.000 0.230 647 D C 1.842 178.334 176.300 0.319 0.000 1.094 647 D CA 0.248 54.434 54.000 0.310 0.000 0.856 647 D CB 0.055 41.026 40.800 0.284 0.000 0.915 647 D HN 0.236 nan 8.370 nan 0.000 0.517 648 S N 0.325 116.228 115.700 0.338 0.000 2.372 648 S HA -0.253 4.217 4.470 -0.001 0.000 0.227 648 S C 1.767 176.451 174.600 0.139 0.000 1.044 648 S CA 0.896 59.251 58.200 0.257 0.000 1.050 648 S CB -0.393 62.966 63.200 0.265 0.000 0.901 648 S HN 0.293 nan 8.310 nan 0.000 0.447 649 F N 0.272 120.270 119.950 0.079 0.000 2.161 649 F HA -0.059 4.468 4.527 -0.000 0.000 0.300 649 F C 1.871 177.695 175.800 0.041 0.000 1.089 649 F CA 1.904 59.933 58.000 0.048 0.000 1.282 649 F CB -0.497 38.541 39.000 0.063 0.000 1.010 649 F HN 0.482 nan 8.300 nan 0.000 0.485 650 W N 0.062 121.357 121.300 -0.007 0.000 2.441 650 W HA -0.081 4.579 4.660 -0.000 0.000 0.302 650 W C 2.104 178.471 176.519 -0.253 0.000 1.191 650 W CA 2.087 59.340 57.345 -0.153 0.000 1.327 650 W CB -0.696 28.646 29.460 -0.197 0.000 1.128 650 W HN -0.188 nan 8.180 nan 0.000 0.522 651 V N 1.860 121.655 119.914 -0.198 0.000 2.220 651 V HA -0.362 3.758 4.120 -0.001 0.000 0.246 651 V C 2.534 178.318 176.094 -0.516 0.000 1.049 651 V CA 2.364 64.367 62.300 -0.496 0.000 1.003 651 V CB -1.075 30.329 31.823 -0.698 0.000 0.634 651 V HN 0.055 nan 8.190 nan 0.000 0.444 652 K N 0.218 120.378 120.400 -0.400 0.000 2.218 652 K HA -0.183 4.136 4.320 -0.001 0.000 0.205 652 K C 1.584 177.939 176.600 -0.408 0.000 1.046 652 K CA 1.881 57.962 56.287 -0.343 0.000 0.933 652 K CB -0.412 31.940 32.500 -0.246 0.000 0.728 652 K HN 0.553 nan 8.250 nan 0.000 0.454 653 N N -0.578 117.802 118.700 -0.532 0.000 2.273 653 N HA -0.030 4.710 4.740 -0.001 0.000 0.192 653 N C 1.345 176.578 175.510 -0.463 0.000 1.132 653 N CA 0.202 52.939 53.050 -0.522 0.000 0.887 653 N CB 0.637 38.671 38.487 -0.756 0.000 1.048 653 N HN 0.086 nan 8.380 nan 0.000 0.490 654 E N 0.330 120.147 120.200 -0.637 0.000 2.307 654 E HA 0.270 4.619 4.350 -0.001 0.000 0.192 654 E C 1.478 177.671 176.600 -0.679 0.000 0.967 654 E CA -0.058 55.950 56.400 -0.654 0.000 1.042 654 E CB -0.242 28.771 29.700 -1.145 0.000 1.126 654 E HN -0.026 nan 8.360 nan 0.000 0.484 655 L N 0.570 121.214 121.223 -0.965 0.000 1.944 655 L HA -0.220 4.119 4.340 -0.001 0.000 0.218 655 L C 2.196 178.819 176.870 -0.411 0.000 1.075 655 L CA 1.373 55.868 54.840 -0.575 0.000 0.767 655 L CB -0.447 41.226 42.059 -0.643 0.000 0.890 655 L HN 0.287 nan 8.230 nan 0.000 0.434 656 L N 0.247 121.238 121.223 -0.387 0.000 1.978 656 L HA -0.202 4.138 4.340 -0.001 0.000 0.218 656 L C -0.387 176.321 176.870 -0.270 0.000 1.075 656 L CA 2.539 57.214 54.840 -0.275 0.000 0.767 656 L CB -2.079 39.833 42.059 -0.245 0.000 0.890 656 L HN 0.251 nan 8.230 nan 0.000 0.434 657 P HA -0.130 nan 4.420 nan 0.000 0.219 657 P C 0.904 178.000 177.300 -0.340 0.000 1.150 657 P CA 1.420 64.353 63.100 -0.278 0.000 0.814 657 P CB -0.133 31.410 31.700 -0.262 0.000 0.787 658 N N -1.217 117.176 118.700 -0.512 0.000 2.571 658 N HA -0.012 4.728 4.740 -0.001 0.000 0.189 658 N C 1.352 176.573 175.510 -0.482 0.000 1.154 658 N CA 0.444 53.082 53.050 -0.687 0.000 0.907 658 N CB -0.342 37.244 38.487 -1.501 0.000 0.977 658 N HN 0.082 nan 8.380 nan 0.000 0.449 659 L N -0.149 120.877 121.223 -0.329 0.000 2.515 659 L HA 0.226 4.566 4.340 -0.001 0.000 0.202 659 L C 1.724 178.495 176.870 -0.165 0.000 1.056 659 L CA 0.939 55.661 54.840 -0.196 0.000 0.847 659 L CB -0.136 41.844 42.059 -0.131 0.000 1.131 659 L HN 0.039 nan 8.230 nan 0.000 0.484 660 E N -0.384 119.723 120.200 -0.156 0.000 2.072 660 E HA -0.205 4.145 4.350 -0.001 0.000 0.190 660 E C 1.597 178.126 176.600 -0.118 0.000 0.982 660 E CA 0.717 57.047 56.400 -0.116 0.000 0.803 660 E CB 0.039 29.684 29.700 -0.092 0.000 0.755 660 E HN 0.091 nan 8.360 nan 0.000 0.453 661 K N 1.086 121.401 120.400 -0.141 0.000 2.442 661 K HA -0.116 4.204 4.320 -0.001 0.000 0.200 661 K C 0.841 177.375 176.600 -0.111 0.000 1.045 661 K CA 0.749 56.962 56.287 -0.124 0.000 0.937 661 K CB -0.003 32.409 32.500 -0.147 0.000 0.757 661 K HN 0.069 nan 8.250 nan 0.000 0.474 662 E N -0.172 119.955 120.200 -0.122 0.000 2.939 662 E HA 0.216 4.565 4.350 -0.001 0.000 0.215 662 E C -0.190 176.346 176.600 -0.107 0.000 1.025 662 E CA -0.150 56.188 56.400 -0.104 0.000 1.259 662 E CB -0.106 29.530 29.700 -0.106 0.000 1.228 662 E HN 0.298 nan 8.360 nan 0.000 0.443 666 I N 1.269 122.057 120.570 0.363 0.000 2.562 666 I HA 0.517 4.687 4.170 -0.001 0.000 0.301 666 I C 0.300 176.415 176.117 -0.004 0.000 1.003 666 I CA -0.710 60.723 61.300 0.220 0.000 1.127 666 I CB 1.693 39.753 38.000 0.101 0.000 1.304 666 I HN 0.722 nan 8.210 nan 0.000 0.446 667 c N 7.051 125.484 118.600 -0.279 0.000 2.341 667 c HA 0.814 5.383 4.570 -0.001 0.000 0.338 667 c C -0.838 173.286 174.090 0.057 0.000 1.257 667 c CA -0.589 55.412 56.329 -0.546 0.000 1.883 667 c CB -0.098 41.866 42.510 -0.910 0.000 2.334 667 c HN 0.633 nan 8.230 nan 0.000 0.524 668 L N 6.581 127.842 121.223 0.064 0.000 2.377 668 L HA 0.375 4.714 4.340 -0.001 0.000 0.270 668 L C 1.096 178.039 176.870 0.122 0.000 0.991 668 L CA -0.024 54.911 54.840 0.159 0.000 0.851 668 L CB 1.133 43.254 42.059 0.103 0.000 1.218 668 L HN 0.968 nan 8.230 nan 0.000 0.420 669 H N 0.163 119.411 119.070 0.297 0.000 2.554 669 H HA -0.135 4.420 4.556 -0.001 0.000 0.290 669 H C 0.760 176.172 175.328 0.141 0.000 1.058 669 H CA 1.770 57.919 56.048 0.169 0.000 1.224 669 H CB -0.005 29.842 29.762 0.141 0.000 1.359 669 H HN 0.643 nan 8.280 nan 0.000 0.589 670 E N 0.699 120.754 120.200 -0.241 0.000 2.079 670 E HA 0.105 4.455 4.350 -0.001 0.000 0.191 670 E C 2.278 178.828 176.600 -0.083 0.000 0.961 670 E CA 0.719 56.978 56.400 -0.234 0.000 0.823 670 E CB 0.015 29.535 29.700 -0.299 0.000 0.789 670 E HN 0.420 nan 8.360 nan 0.000 0.459 671 R N 0.558 121.077 120.500 0.032 0.000 2.062 671 R HA 0.081 4.421 4.340 -0.001 0.000 0.226 671 R C 0.656 177.125 176.300 0.283 0.000 1.125 671 R CA 1.244 57.421 56.100 0.129 0.000 0.966 671 R CB -0.234 30.122 30.300 0.093 0.000 0.861 671 R HN 0.108 nan 8.270 nan 0.000 0.433 672 N N 0.942 119.774 118.700 0.220 0.000 2.389 672 N HA 0.070 4.810 4.740 -0.001 0.000 0.237 672 N C -0.202 175.448 175.510 0.232 0.000 1.148 672 N CA -0.220 52.950 53.050 0.199 0.000 0.854 672 N CB 0.014 38.540 38.487 0.066 0.000 1.115 672 N HN 0.182 nan 8.380 nan 0.000 0.492 673 F N -1.378 118.598 119.950 0.044 0.000 2.239 673 F HA 0.651 5.177 4.527 -0.000 0.000 0.288 673 F C 0.038 175.853 175.800 0.025 0.000 1.225 673 F CA -1.010 57.018 58.000 0.045 0.000 1.162 673 F CB 0.442 39.482 39.000 0.066 0.000 1.484 673 F HN -0.279 nan 8.300 nan 0.000 0.512 674 V N 0.761 120.393 119.914 -0.469 0.000 2.697 674 V HA 0.311 4.430 4.120 -0.001 0.000 0.300 674 V C -2.561 173.295 176.094 -0.396 0.000 1.115 674 V CA -1.671 60.276 62.300 -0.588 0.000 0.912 674 V CB 1.583 33.258 31.823 -0.246 0.000 1.024 674 V HN 0.578 nan 8.190 nan 0.000 0.431 675 P HA 0.379 nan 4.420 nan 0.000 0.271 675 P C 0.895 178.155 177.300 -0.067 0.000 1.218 675 P CA 1.158 64.198 63.100 -0.100 0.000 0.780 675 P CB 0.853 32.508 31.700 -0.075 0.000 0.901 676 G N 0.612 109.404 108.800 -0.014 0.000 2.141 676 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.242 676 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.242 676 G C -0.101 174.778 174.900 -0.035 0.000 0.982 676 G CA -0.136 44.950 45.100 -0.025 0.000 0.662 676 G HN 0.543 nan 8.290 nan 0.000 0.527 677 K N 0.346 120.726 120.400 -0.033 0.000 2.385 677 K HA 0.657 4.976 4.320 -0.001 0.000 0.248 677 K C 0.747 177.312 176.600 -0.057 0.000 0.955 677 K CA -0.153 56.103 56.287 -0.053 0.000 0.816 677 K CB 1.894 34.353 32.500 -0.068 0.000 1.250 677 K HN 0.381 nan 8.250 nan 0.000 0.434 678 S N 0.674 116.320 115.700 -0.090 0.000 2.617 678 S HA 0.050 4.520 4.470 -0.001 0.000 0.255 678 S C 1.244 175.741 174.600 -0.171 0.000 1.318 678 S CA -0.343 57.785 58.200 -0.120 0.000 0.978 678 S CB 0.397 63.514 63.200 -0.139 0.000 0.961 678 S HN 0.629 nan 8.310 nan 0.000 0.582 679 I N 0.759 121.188 120.570 -0.236 0.000 2.233 679 I HA -0.077 4.093 4.170 -0.001 0.000 0.243 679 I C 2.182 178.003 176.117 -0.494 0.000 1.093 679 I CA 1.290 62.373 61.300 -0.361 0.000 1.380 679 I CB -0.540 37.200 38.000 -0.433 0.000 1.067 679 I HN 0.618 nan 8.210 nan 0.000 0.413 680 V N 0.368 119.975 119.914 -0.512 0.000 2.392 680 V HA -0.309 3.810 4.120 -0.001 0.000 0.249 680 V C 2.407 178.217 176.094 -0.473 0.000 1.059 680 V CA 2.190 64.149 62.300 -0.568 0.000 1.051 680 V CB -1.026 30.512 31.823 -0.476 0.000 0.658 680 V HN 0.438 nan 8.190 nan 0.000 0.455 681 E N 0.317 120.318 120.200 -0.330 0.000 2.072 681 E HA -0.155 4.195 4.350 -0.001 0.000 0.191 681 E C 2.217 178.671 176.600 -0.244 0.000 0.985 681 E CA 1.170 57.416 56.400 -0.256 0.000 0.801 681 E CB -0.200 29.400 29.700 -0.168 0.000 0.750 681 E HN 0.597 nan 8.360 nan 0.000 0.452 682 N N 0.376 118.938 118.700 -0.230 0.000 2.120 682 N HA -0.139 4.601 4.740 -0.001 0.000 0.188 682 N C 1.906 177.265 175.510 -0.251 0.000 1.024 682 N CA 0.995 53.943 53.050 -0.170 0.000 0.852 682 N CB -0.073 38.367 38.487 -0.079 0.000 1.003 682 N HN 0.206 nan 8.380 nan 0.000 0.424 683 I N 1.382 121.731 120.570 -0.368 0.000 2.133 683 I HA -0.182 3.988 4.170 -0.001 0.000 0.238 683 I C 2.354 178.199 176.117 -0.453 0.000 1.074 683 I CA 0.748 61.799 61.300 -0.415 0.000 1.342 683 I CB -0.193 37.550 38.000 -0.428 0.000 1.053 683 I HN 0.037 nan 8.210 nan 0.000 0.404 684 I N 0.483 120.779 120.570 -0.457 0.000 2.800 684 I HA -0.283 3.887 4.170 -0.001 0.000 0.266 684 I C 1.979 177.937 176.117 -0.265 0.000 1.249 684 I CA 1.324 62.375 61.300 -0.414 0.000 1.458 684 I CB -0.060 37.614 38.000 -0.543 0.000 1.093 684 I HN 0.293 nan 8.210 nan 0.000 0.466 685 T N -0.711 113.689 114.554 -0.256 0.000 3.009 685 T HA -0.071 4.279 4.350 -0.001 0.000 0.258 685 T C 1.809 176.409 174.700 -0.166 0.000 1.063 685 T CA 0.943 62.945 62.100 -0.162 0.000 1.139 685 T CB -0.196 68.597 68.868 -0.126 0.000 0.890 685 T HN 0.457 nan 8.240 nan 0.000 0.471 686 c N 0.728 119.122 118.600 -0.342 0.000 2.467 686 c HA 0.244 4.813 4.570 -0.001 0.000 0.279 686 c C 2.588 176.494 174.090 -0.307 0.000 1.347 686 c CA -0.170 55.901 56.329 -0.430 0.000 1.748 686 c CB -1.047 40.928 42.510 -0.892 0.000 1.977 686 c HN 0.539 nan 8.230 nan 0.000 0.501 687 I N 0.950 121.333 120.570 -0.312 0.000 2.163 687 I HA -0.254 3.915 4.170 -0.001 0.000 0.243 687 I C 2.503 178.692 176.117 0.119 0.000 1.085 687 I CA 1.738 63.077 61.300 0.066 0.000 1.347 687 I CB -0.489 37.594 38.000 0.139 0.000 1.044 687 I HN 0.452 nan 8.210 nan 0.000 0.408 688 E N 0.754 120.980 120.200 0.042 0.000 2.051 688 E HA -0.231 4.119 4.350 -0.001 0.000 0.192 688 E C 1.873 178.543 176.600 0.118 0.000 0.991 688 E CA 1.169 57.614 56.400 0.075 0.000 0.799 688 E CB -0.038 29.681 29.700 0.032 0.000 0.748 688 E HN 0.447 nan 8.360 nan 0.000 0.449 689 K N 0.682 121.163 120.400 0.135 0.000 2.487 689 K HA 0.035 4.355 4.320 -0.001 0.000 0.192 689 K C 0.104 176.905 176.600 0.336 0.000 1.027 689 K CA 0.122 56.541 56.287 0.220 0.000 1.054 689 K CB 0.411 33.084 32.500 0.289 0.000 0.824 689 K HN 0.013 nan 8.250 nan 0.000 0.510 690 S N -1.034 114.851 115.700 0.308 0.000 2.513 690 S HA 0.177 4.647 4.470 -0.001 0.000 0.299 690 S C 0.250 175.042 174.600 0.320 0.000 1.087 690 S CA -0.935 57.487 58.200 0.370 0.000 1.012 690 S CB 1.075 64.511 63.200 0.393 0.000 1.044 690 S HN 0.095 nan 8.310 nan 0.000 0.485 691 Y N 2.660 123.057 120.300 0.163 0.000 2.069 691 Y HA -0.046 4.504 4.550 -0.000 0.000 0.278 691 Y C 0.640 176.610 175.900 0.118 0.000 1.175 691 Y CA 1.786 59.954 58.100 0.112 0.000 1.134 691 Y CB 0.067 38.570 38.460 0.071 0.000 0.965 691 Y HN 0.550 nan 8.280 nan 0.000 0.498 692 K N -0.689 119.776 120.400 0.108 0.000 2.400 692 K HA 0.437 4.757 4.320 -0.001 0.000 0.246 692 K C -1.048 175.592 176.600 0.066 0.000 0.995 692 K CA -0.769 55.500 56.287 -0.030 0.000 0.840 692 K CB 2.037 34.510 32.500 -0.045 0.000 1.293 692 K HN -0.177 nan 8.250 nan 0.000 0.445 693 S N 1.101 116.745 115.700 -0.093 0.000 2.552 693 S HA 0.551 5.020 4.470 -0.001 0.000 0.314 693 S C -0.303 174.119 174.600 -0.297 0.000 1.099 693 S CA -0.665 57.498 58.200 -0.062 0.000 1.070 693 S CB 0.552 63.722 63.200 -0.051 0.000 0.998 693 S HN 0.339 nan 8.310 nan 0.000 0.474 694 I N 3.697 124.165 120.570 -0.169 0.000 2.412 694 I HA 0.464 4.634 4.170 -0.001 0.000 0.296 694 I C -1.108 175.005 176.117 -0.006 0.000 0.987 694 I CA -0.548 60.667 61.300 -0.141 0.000 1.180 694 I CB 1.044 39.032 38.000 -0.021 0.000 1.340 694 I HN 0.413 nan 8.210 nan 0.000 0.455 695 F N 5.249 125.101 119.950 -0.163 0.000 2.427 695 F HA 0.322 4.849 4.527 -0.000 0.000 0.348 695 F C 0.083 175.656 175.800 -0.378 0.000 1.125 695 F CA -1.245 56.558 58.000 -0.328 0.000 0.989 695 F CB 1.654 40.459 39.000 -0.324 0.000 1.165 695 F HN -0.012 nan 8.300 nan 0.000 0.442 696 V N 5.940 125.727 119.914 -0.212 0.000 2.276 696 V HA 0.082 4.201 4.120 -0.001 0.000 0.249 696 V C 0.214 176.075 176.094 -0.388 0.000 1.160 696 V CA -0.374 61.837 62.300 -0.148 0.000 1.042 696 V CB -0.266 31.607 31.823 0.083 0.000 1.224 696 V HN 0.336 nan 8.190 nan 0.000 0.496 697 L N 5.159 126.166 121.223 -0.359 0.000 2.416 697 L HA 0.534 4.874 4.340 -0.001 0.000 0.272 697 L C 0.550 177.320 176.870 -0.168 0.000 1.161 697 L CA 1.078 55.735 54.840 -0.305 0.000 0.845 697 L CB 1.059 42.967 42.059 -0.253 0.000 1.119 697 L HN 0.947 nan 8.230 nan 0.000 0.464 698 S N 2.648 118.322 115.700 -0.044 0.000 2.627 698 S HA 0.481 4.950 4.470 -0.001 0.000 0.268 698 S C -2.563 172.042 174.600 0.009 0.000 1.130 698 S CA -0.819 57.353 58.200 -0.046 0.000 0.819 698 S CB 1.349 64.529 63.200 -0.034 0.000 1.100 698 S HN 0.288 nan 8.310 nan 0.000 0.465 699 P HA -0.052 nan 4.420 nan 0.000 0.218 699 P C 0.894 178.180 177.300 -0.022 0.000 1.149 699 P CA 1.173 64.248 63.100 -0.043 0.000 0.817 699 P CB -0.272 31.383 31.700 -0.076 0.000 0.785 700 N N -0.786 117.894 118.700 -0.032 0.000 2.188 700 N HA -0.129 4.611 4.740 -0.001 0.000 0.184 700 N C 1.672 177.171 175.510 -0.019 0.000 1.018 700 N CA 0.776 53.755 53.050 -0.118 0.000 0.858 700 N CB -0.848 37.538 38.487 -0.167 0.000 0.989 700 N HN 0.142 nan 8.380 nan 0.000 0.426 701 F N 2.037 121.967 119.950 -0.034 0.000 2.113 701 F HA -0.125 4.402 4.527 -0.001 0.000 0.297 701 F C 2.259 178.092 175.800 0.055 0.000 1.103 701 F CA 0.892 58.903 58.000 0.018 0.000 1.248 701 F CB -0.350 38.667 39.000 0.029 0.000 0.999 701 F HN -0.261 nan 8.300 nan 0.000 0.475 702 V N 0.246 120.279 119.914 0.198 0.000 2.287 702 V HA -0.358 3.762 4.120 -0.001 0.000 0.248 702 V C 2.365 178.538 176.094 0.132 0.000 1.053 702 V CA 2.329 64.734 62.300 0.175 0.000 1.027 702 V CB -0.867 31.028 31.823 0.121 0.000 0.646 702 V HN 0.382 nan 8.190 nan 0.000 0.447 703 Q N 0.484 120.307 119.800 0.038 0.000 2.061 703 Q HA -0.190 4.150 4.340 -0.001 0.000 0.204 703 Q C 2.122 178.091 176.000 -0.052 0.000 0.984 703 Q CA 2.386 58.186 55.803 -0.005 0.000 0.846 703 Q CB -0.137 28.560 28.738 -0.069 0.000 0.902 703 Q HN 0.759 nan 8.270 nan 0.000 0.421 704 S N -2.424 113.198 115.700 -0.130 0.000 2.666 704 S HA 0.225 4.695 4.470 -0.001 0.000 0.239 704 S C 1.034 175.462 174.600 -0.287 0.000 1.031 704 S CA 0.002 58.100 58.200 -0.169 0.000 1.015 704 S CB 0.616 63.741 63.200 -0.125 0.000 0.981 704 S HN 0.230 nan 8.310 nan 0.000 0.547 705 E N 0.188 120.132 120.200 -0.427 0.000 2.414 705 E HA 0.279 4.629 4.350 -0.001 0.000 0.208 705 E C 1.096 177.277 176.600 -0.697 0.000 0.820 705 E CA 0.037 56.040 56.400 -0.661 0.000 1.143 705 E CB -0.316 28.747 29.700 -1.063 0.000 1.150 705 E HN 0.526 nan 8.360 nan 0.000 0.540 706 W N 0.678 121.511 121.300 -0.779 0.000 2.392 706 W HA -0.217 4.442 4.660 -0.001 0.000 0.279 706 W C 1.790 178.030 176.519 -0.465 0.000 1.225 706 W CA 1.325 58.365 57.345 -0.508 0.000 1.233 706 W CB -0.268 28.948 29.460 -0.408 0.000 1.122 706 W HN 0.233 nan 8.180 nan 0.000 0.561 707 C N 0.938 119.929 119.300 -0.515 0.000 2.367 707 C HA -0.295 4.165 4.460 -0.001 0.000 0.276 707 C C 2.512 177.173 174.990 -0.547 0.000 1.195 707 C CA 2.317 61.046 59.018 -0.481 0.000 1.756 707 C CB -1.429 26.140 27.740 -0.285 0.000 2.046 707 C HN 0.445 nan 8.230 nan 0.000 0.453 708 H N -2.146 116.595 119.070 -0.549 0.000 2.375 708 H HA -0.275 4.280 4.556 -0.000 0.000 0.289 708 H C 1.965 176.745 175.328 -0.914 0.000 1.121 708 H CA 2.757 58.386 56.048 -0.699 0.000 1.207 708 H CB -0.311 28.950 29.762 -0.836 0.000 1.355 708 H HN 0.685 nan 8.280 nan 0.000 0.486 709 Y N -0.296 119.501 120.300 -0.839 0.000 2.201 709 Y HA -0.114 4.436 4.550 -0.001 0.000 0.292 709 Y C 2.702 177.997 175.900 -1.008 0.000 1.119 709 Y CA 0.861 58.236 58.100 -1.210 0.000 1.127 709 Y CB -0.090 37.308 38.460 -1.771 0.000 1.019 709 Y HN 0.066 nan 8.280 nan 0.000 0.514 710 E N 0.832 120.535 120.200 -0.828 0.000 2.097 710 E HA -0.225 4.125 4.350 -0.001 0.000 0.196 710 E C 2.010 178.556 176.600 -0.090 0.000 1.000 710 E CA 1.227 57.511 56.400 -0.193 0.000 0.804 710 E CB -0.515 29.122 29.700 -0.105 0.000 0.740 710 E HN 0.340 nan 8.360 nan 0.000 0.454 711 L N -0.471 120.629 121.223 -0.205 0.000 2.056 711 L HA -0.099 4.241 4.340 -0.001 0.000 0.207 711 L C 2.103 178.878 176.870 -0.159 0.000 1.078 711 L CA 1.815 56.563 54.840 -0.153 0.000 0.749 711 L CB -0.893 41.068 42.059 -0.164 0.000 0.901 711 L HN 0.273 nan 8.230 nan 0.000 0.433 712 Y N -0.822 119.275 120.300 -0.338 0.000 2.153 712 Y HA -0.182 4.368 4.550 -0.001 0.000 0.289 712 Y C 2.217 178.113 175.900 -0.006 0.000 1.127 712 Y CA 1.556 59.472 58.100 -0.307 0.000 1.131 712 Y CB -0.525 37.611 38.460 -0.540 0.000 0.995 712 Y HN 0.166 nan 8.280 nan 0.000 0.505 713 F N 0.253 120.198 119.950 -0.007 0.000 2.346 713 F HA -0.179 4.348 4.527 -0.001 0.000 0.301 713 F C 2.411 178.236 175.800 0.041 0.000 1.070 713 F CA 0.603 58.616 58.000 0.023 0.000 1.407 713 F CB -1.572 37.524 39.000 0.161 0.000 1.072 713 F HN 0.184 nan 8.300 nan 0.000 0.543 714 A N -0.498 122.452 122.820 0.216 0.000 1.855 714 A HA -0.165 4.155 4.320 -0.001 0.000 0.215 714 A C 1.563 179.362 177.584 0.357 0.000 1.191 714 A CA 1.470 53.663 52.037 0.260 0.000 0.613 714 A CB -0.973 18.134 19.000 0.179 0.000 0.829 714 A HN 0.546 nan 8.150 nan 0.000 0.442 715 H N -1.886 117.198 119.070 0.024 0.000 2.487 715 H HA 0.297 4.852 4.556 -0.001 0.000 0.290 715 H C -0.867 174.223 175.328 -0.397 0.000 1.081 715 H CA -0.419 55.565 56.048 -0.105 0.000 1.116 715 H CB 0.118 29.829 29.762 -0.084 0.000 1.560 715 H HN 0.592 nan 8.280 nan 0.000 0.548 716 H N -0.121 118.846 119.070 -0.172 0.000 3.046 716 H HA 0.179 4.735 4.556 -0.001 0.000 0.361 716 H C -0.816 174.447 175.328 -0.108 0.000 1.235 716 H CA -0.932 54.958 56.048 -0.263 0.000 1.146 716 H CB 1.228 30.527 29.762 -0.772 0.000 1.859 716 H HN 0.118 nan 8.280 nan 0.000 0.548 717 N N 2.444 121.168 118.700 0.040 0.000 2.483 717 N HA 0.182 4.922 4.740 -0.001 0.000 0.267 717 N C -0.955 174.513 175.510 -0.069 0.000 0.998 717 N CA -0.209 52.834 53.050 -0.012 0.000 0.918 717 N CB 1.577 40.064 38.487 0.000 0.000 1.215 717 N HN 0.533 nan 8.380 nan 0.000 0.500 718 L N 4.257 125.387 121.223 -0.156 0.000 2.885 718 L HA 0.564 4.903 4.340 -0.001 0.000 0.251 718 L C -0.953 175.779 176.870 -0.229 0.000 1.071 718 L CA 0.659 55.361 54.840 -0.230 0.000 0.956 718 L CB 0.204 42.109 42.059 -0.257 0.000 1.483 718 L HN 0.393 nan 8.230 nan 0.000 0.525 719 F N 2.177 121.961 119.950 -0.276 0.000 2.359 719 F HA 0.387 4.914 4.527 -0.001 0.000 0.370 719 F C 0.402 176.028 175.800 -0.290 0.000 1.077 719 F CA -1.194 56.645 58.000 -0.269 0.000 1.136 719 F CB 0.477 39.373 39.000 -0.173 0.000 1.387 719 F HN -0.008 nan 8.300 nan 0.000 0.468 720 H N 1.543 120.681 119.070 0.113 0.000 2.830 720 H HA 0.044 4.599 4.556 -0.001 0.000 0.382 720 H C -0.098 175.246 175.328 0.027 0.000 1.423 720 H CA 0.297 56.370 56.048 0.043 0.000 1.464 720 H CB 0.708 30.494 29.762 0.039 0.000 1.495 720 H HN 0.541 nan 8.280 nan 0.000 0.617 721 E N 0.129 120.430 120.200 0.169 0.000 1.993 721 E HA 0.346 4.696 4.350 -0.001 0.000 0.271 721 E C 0.513 177.150 176.600 0.061 0.000 1.008 721 E CA 0.042 56.496 56.400 0.090 0.000 0.814 721 E CB 0.710 30.455 29.700 0.075 0.000 1.098 721 E HN 0.886 nan 8.360 nan 0.000 0.407 722 G N 2.604 111.428 108.800 0.041 0.000 2.336 722 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.194 722 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.194 722 G C 0.626 175.532 174.900 0.009 0.000 0.999 722 G CA 0.012 45.120 45.100 0.015 0.000 0.669 722 G HN 0.571 nan 8.290 nan 0.000 0.482 723 S N -0.221 115.501 115.700 0.036 0.000 2.634 723 S HA 0.335 4.804 4.470 -0.001 0.000 0.254 723 S C 0.956 175.537 174.600 -0.032 0.000 1.299 723 S CA 0.705 58.922 58.200 0.028 0.000 0.974 723 S CB 0.747 64.008 63.200 0.102 0.000 1.001 723 S HN 0.344 nan 8.310 nan 0.000 0.584 724 N N -0.574 118.096 118.700 -0.050 0.000 2.325 724 N HA 0.041 4.780 4.740 -0.001 0.000 0.182 724 N C 1.636 177.043 175.510 -0.172 0.000 1.088 724 N CA 0.270 53.262 53.050 -0.095 0.000 0.879 724 N CB 0.020 38.461 38.487 -0.077 0.000 0.983 724 N HN 0.562 nan 8.380 nan 0.000 0.471 725 S N 0.735 116.328 115.700 -0.179 0.000 2.365 725 S HA -0.099 4.371 4.470 -0.001 0.000 0.225 725 S C 0.578 174.875 174.600 -0.505 0.000 1.039 725 S CA 1.053 59.088 58.200 -0.274 0.000 1.033 725 S CB -0.032 63.092 63.200 -0.127 0.000 0.887 725 S HN 0.175 nan 8.310 nan 0.000 0.447 726 L N 2.285 123.148 121.223 -0.601 0.000 2.309 726 L HA 0.518 4.858 4.340 -0.001 0.000 0.282 726 L C -1.070 175.562 176.870 -0.398 0.000 1.036 726 L CA -0.347 54.053 54.840 -0.733 0.000 0.806 726 L CB 1.365 42.909 42.059 -0.858 0.000 1.220 726 L HN 0.133 nan 8.230 nan 0.000 0.429 727 I N 6.479 126.831 120.570 -0.362 0.000 2.382 727 I HA 0.332 4.502 4.170 -0.001 0.000 0.286 727 I C -0.511 175.517 176.117 -0.148 0.000 1.002 727 I CA -0.521 60.666 61.300 -0.188 0.000 1.135 727 I CB 1.286 39.212 38.000 -0.123 0.000 1.288 727 I HN 0.466 nan 8.210 nan 0.000 0.448 728 L N 6.815 128.011 121.223 -0.044 0.000 2.272 728 L HA 0.553 4.892 4.340 -0.001 0.000 0.289 728 L C -0.138 176.791 176.870 0.099 0.000 1.032 728 L CA -0.460 54.404 54.840 0.040 0.000 0.810 728 L CB 1.731 43.854 42.059 0.107 0.000 1.205 728 L HN 0.406 nan 8.230 nan 0.000 0.422 729 I N 4.621 125.238 120.570 0.078 0.000 2.354 729 I HA 0.222 4.391 4.170 -0.001 0.000 0.292 729 I C -0.296 175.822 176.117 0.002 0.000 0.989 729 I CA -0.453 60.932 61.300 0.141 0.000 1.188 729 I CB 2.020 40.156 38.000 0.226 0.000 1.342 729 I HN 0.401 nan 8.210 nan 0.000 0.457 730 L N 7.614 128.832 121.223 -0.009 0.000 2.315 730 L HA 0.150 4.490 4.340 -0.001 0.000 0.278 730 L C 0.580 177.340 176.870 -0.183 0.000 1.088 730 L CA -0.103 54.605 54.840 -0.220 0.000 0.899 730 L CB 0.981 42.752 42.059 -0.480 0.000 1.277 730 L HN 0.668 nan 8.230 nan 0.000 0.431 731 L N 3.809 124.866 121.223 -0.277 0.000 2.109 731 L HA 0.114 4.454 4.340 -0.001 0.000 0.207 731 L C 0.399 177.091 176.870 -0.297 0.000 1.086 731 L CA 1.503 56.075 54.840 -0.446 0.000 0.760 731 L CB 0.181 41.852 42.059 -0.646 0.000 0.910 731 L HN 0.607 nan 8.230 nan 0.000 0.437 732 E N -0.147 119.919 120.200 -0.224 0.000 2.304 732 E HA 0.326 4.675 4.350 -0.001 0.000 0.277 732 E C -2.510 173.993 176.600 -0.161 0.000 0.898 732 E CA -2.214 54.090 56.400 -0.159 0.000 0.764 732 E CB 1.635 31.256 29.700 -0.133 0.000 1.216 732 E HN -0.079 nan 8.360 nan 0.000 0.419 733 P HA 0.027 nan 4.420 nan 0.000 0.265 733 P C -0.515 176.689 177.300 -0.160 0.000 1.187 733 P CA 0.496 63.504 63.100 -0.153 0.000 0.766 733 P CB 0.552 32.188 31.700 -0.107 0.000 0.820 734 I N 4.646 125.105 120.570 -0.184 0.000 2.359 734 I HA 0.226 4.396 4.170 -0.001 0.000 0.284 734 I C -1.651 174.325 176.117 -0.235 0.000 1.018 734 I CA -2.434 58.747 61.300 -0.198 0.000 1.173 734 I CB 1.216 39.108 38.000 -0.179 0.000 1.326 734 I HN 0.165 nan 8.210 nan 0.000 0.462 735 P HA -0.012 nan 4.420 nan 0.000 0.264 735 P C 0.249 177.292 177.300 -0.428 0.000 1.193 735 P CA -0.216 62.609 63.100 -0.458 0.000 0.763 735 P CB 1.084 32.250 31.700 -0.891 0.000 0.810 736 Q N 1.909 121.580 119.800 -0.216 0.000 2.376 736 Q HA -0.181 4.159 4.340 -0.001 0.000 0.211 736 Q C 1.621 177.584 176.000 -0.061 0.000 0.986 736 Q CA 1.581 57.320 55.803 -0.107 0.000 0.886 736 Q CB -0.481 28.242 28.738 -0.025 0.000 0.927 736 Q HN 0.715 nan 8.270 nan 0.000 0.457 737 Y N -1.577 118.705 120.300 -0.029 0.000 2.519 737 Y HA 0.106 4.655 4.550 -0.000 0.000 0.287 737 Y C 1.889 177.760 175.900 -0.048 0.000 1.128 737 Y CA 0.853 58.932 58.100 -0.035 0.000 1.282 737 Y CB -0.756 37.687 38.460 -0.029 0.000 1.027 737 Y HN 0.061 nan 8.280 nan 0.000 0.551 738 S N 0.024 115.640 115.700 -0.140 0.000 2.593 738 S HA 0.220 4.690 4.470 -0.001 0.000 0.217 738 S C 0.403 174.962 174.600 -0.068 0.000 0.966 738 S CA -0.292 57.882 58.200 -0.045 0.000 0.914 738 S CB -0.892 62.209 63.200 -0.166 0.000 0.776 738 S HN 0.376 nan 8.310 nan 0.000 0.523 739 I N 3.274 123.792 120.570 -0.086 0.000 2.282 739 I HA 0.322 4.491 4.170 -0.001 0.000 0.290 739 I C -2.624 173.391 176.117 -0.171 0.000 1.090 739 I CA -2.471 58.773 61.300 -0.093 0.000 1.231 739 I CB 0.650 38.616 38.000 -0.056 0.000 1.434 739 I HN -0.080 nan 8.210 nan 0.000 0.487 740 P HA -0.064 nan 4.420 nan 0.000 0.260 740 P C 1.039 178.161 177.300 -0.297 0.000 1.172 740 P CA 0.259 63.098 63.100 -0.435 0.000 0.760 740 P CB 0.623 31.819 31.700 -0.841 0.000 0.773 741 S N 1.886 117.495 115.700 -0.151 0.000 2.440 741 S HA -0.221 4.249 4.470 -0.001 0.000 0.240 741 S C 1.772 176.283 174.600 -0.147 0.000 1.014 741 S CA 1.602 59.762 58.200 -0.066 0.000 0.980 741 S CB -1.244 61.952 63.200 -0.005 0.000 0.775 741 S HN 0.530 nan 8.310 nan 0.000 0.499 742 S N -0.143 115.429 115.700 -0.212 0.000 2.447 742 S HA -0.002 4.468 4.470 -0.001 0.000 0.233 742 S C 0.338 174.817 174.600 -0.200 0.000 1.006 742 S CA 0.017 58.058 58.200 -0.265 0.000 0.957 742 S CB -0.791 62.358 63.200 -0.086 0.000 0.773 742 S HN 0.523 nan 8.310 nan 0.000 0.507 743 Y N 3.469 123.671 120.300 -0.163 0.000 2.530 743 Y HA 0.282 4.832 4.550 -0.000 0.000 0.340 743 Y C 1.407 177.320 175.900 0.022 0.000 1.247 743 Y CA -1.396 56.715 58.100 0.018 0.000 1.727 743 Y CB -1.023 37.465 38.460 0.047 0.000 1.613 743 Y HN 0.306 nan 8.280 nan 0.000 0.464 744 H N 1.206 120.490 119.070 0.356 0.000 2.294 744 H HA -0.081 4.475 4.556 -0.001 0.000 0.306 744 H C 1.991 177.477 175.328 0.264 0.000 1.065 744 H CA 1.331 57.530 56.048 0.251 0.000 1.343 744 H CB 0.109 30.001 29.762 0.217 0.000 1.396 744 H HN 0.283 nan 8.280 nan 0.000 0.506 745 K N 1.031 121.736 120.400 0.509 0.000 2.281 745 K HA -0.114 4.206 4.320 -0.001 0.000 0.203 745 K C 2.003 178.868 176.600 0.442 0.000 1.046 745 K CA 0.509 57.099 56.287 0.506 0.000 0.938 745 K CB -0.260 32.664 32.500 0.708 0.000 0.737 745 K HN 0.070 nan 8.250 nan 0.000 0.458 746 L N 0.603 121.979 121.223 0.256 0.000 2.102 746 L HA 0.006 4.345 4.340 -0.001 0.000 0.202 746 L C 1.587 178.386 176.870 -0.118 0.000 1.076 746 L CA 1.635 56.276 54.840 -0.332 0.000 0.761 746 L CB -0.342 41.129 42.059 -0.981 0.000 0.921 746 L HN 0.031 nan 8.230 nan 0.000 0.444 747 K N -0.620 119.791 120.400 0.018 0.000 2.032 747 K HA -0.178 4.142 4.320 -0.001 0.000 0.209 747 K C 2.277 178.920 176.600 0.070 0.000 1.048 747 K CA 1.583 57.898 56.287 0.046 0.000 0.927 747 K CB -0.508 32.053 32.500 0.102 0.000 0.712 747 K HN 0.477 nan 8.250 nan 0.000 0.441 748 S N 1.297 117.066 115.700 0.116 0.000 2.378 748 S HA -0.156 4.314 4.470 -0.001 0.000 0.221 748 S C 1.226 175.884 174.600 0.096 0.000 1.037 748 S CA 0.676 58.943 58.200 0.112 0.000 1.069 748 S CB -0.536 62.750 63.200 0.144 0.000 1.006 748 S HN 0.174 nan 8.310 nan 0.000 0.423 752 R N 1.233 121.752 120.500 0.031 0.000 2.371 752 R HA -0.026 4.313 4.340 -0.001 0.000 0.226 752 R C 0.135 176.411 176.300 -0.039 0.000 1.132 752 R CA 1.104 57.207 56.100 0.004 0.000 1.027 752 R CB -0.706 29.602 30.300 0.012 0.000 0.848 752 R HN 0.451 nan 8.270 nan 0.000 0.479 753 R N 0.754 121.224 120.500 -0.049 0.000 2.939 753 R HA -0.130 4.210 4.340 -0.001 0.000 0.255 753 R C -0.406 175.719 176.300 -0.292 0.000 0.882 753 R CA 0.938 56.917 56.100 -0.202 0.000 0.658 753 R CB -1.577 28.623 30.300 -0.167 0.000 1.447 753 R HN 0.696 nan 8.270 nan 0.000 0.506 754 T N -3.609 110.778 114.554 -0.278 0.000 3.087 754 T HA 0.050 4.400 4.350 -0.001 0.000 0.283 754 T C 0.388 174.987 174.700 -0.167 0.000 0.956 754 T CA -0.248 61.729 62.100 -0.205 0.000 0.894 754 T CB -0.020 68.794 68.868 -0.089 0.000 1.160 754 T HN 0.434 nan 8.240 nan 0.000 0.532 755 Y N 1.872 122.165 120.300 -0.013 0.000 2.550 755 Y HA 0.613 5.163 4.550 -0.001 0.000 0.343 755 Y C -0.152 175.759 175.900 0.018 0.000 1.245 755 Y CA -2.194 55.904 58.100 -0.004 0.000 1.462 755 Y CB 0.013 38.471 38.460 -0.003 0.000 1.340 755 Y HN -0.041 nan 8.280 nan 0.000 0.604 756 L N 3.372 124.768 121.223 0.288 0.000 2.312 756 L HA 0.315 4.655 4.340 -0.001 0.000 0.281 756 L C -0.148 177.000 176.870 0.464 0.000 1.070 756 L CA -0.242 54.761 54.840 0.272 0.000 0.805 756 L CB 0.931 43.059 42.059 0.114 0.000 1.174 756 L HN 0.695 nan 8.230 nan 0.000 0.434 757 E N 3.054 123.506 120.200 0.420 0.000 2.151 757 E HA 0.058 4.407 4.350 -0.001 0.000 0.275 757 E C -1.087 175.573 176.600 0.100 0.000 0.936 757 E CA -0.558 56.002 56.400 0.266 0.000 0.777 757 E CB 1.432 31.247 29.700 0.191 0.000 1.108 757 E HN 0.566 nan 8.360 nan 0.000 0.401 758 W N 7.288 128.360 121.300 -0.380 0.000 2.591 758 W HA 0.049 4.709 4.660 -0.001 0.000 0.330 758 W C -2.153 174.104 176.519 -0.436 0.000 1.435 758 W CA -1.499 55.373 57.345 -0.788 0.000 1.350 758 W CB 0.525 29.494 29.460 -0.818 0.000 1.434 758 W HN 0.337 nan 8.180 nan 0.000 0.553 759 P HA -0.024 nan 4.420 nan 0.000 0.269 759 P C -0.135 176.754 177.300 -0.685 0.000 1.209 759 P CA 0.518 63.240 63.100 -0.631 0.000 0.776 759 P CB 1.214 32.590 31.700 -0.540 0.000 0.876 760 K N 0.834 121.016 120.400 -0.364 0.000 2.137 760 K HA -0.012 4.308 4.320 -0.001 0.000 0.202 760 K C 0.549 177.016 176.600 -0.222 0.000 1.052 760 K CA 0.895 57.032 56.287 -0.250 0.000 0.961 760 K CB -0.008 32.408 32.500 -0.139 0.000 0.741 760 K HN 0.570 nan 8.250 nan 0.000 0.452 761 E N 1.607 121.679 120.200 -0.212 0.000 2.166 761 E HA 0.008 4.357 4.350 -0.001 0.000 0.279 761 E C 0.099 176.584 176.600 -0.192 0.000 1.095 761 E CA -0.086 56.220 56.400 -0.157 0.000 0.888 761 E CB 0.782 30.410 29.700 -0.121 0.000 1.041 761 E HN 0.125 nan 8.360 nan 0.000 0.414 762 K N 1.471 121.790 120.400 -0.136 0.000 2.127 762 K HA -0.237 4.083 4.320 -0.001 0.000 0.208 762 K C 2.175 178.720 176.600 -0.091 0.000 1.047 762 K CA 1.487 57.707 56.287 -0.110 0.000 0.927 762 K CB -0.186 32.300 32.500 -0.024 0.000 0.716 762 K HN 0.315 nan 8.250 nan 0.000 0.450 763 S N 1.122 116.782 115.700 -0.068 0.000 2.400 763 S HA -0.125 4.344 4.470 -0.001 0.000 0.232 763 S C 1.470 176.036 174.600 -0.056 0.000 1.025 763 S CA 1.251 59.425 58.200 -0.043 0.000 0.993 763 S CB -0.002 63.177 63.200 -0.034 0.000 0.808 763 S HN 0.116 nan 8.310 nan 0.000 0.478 764 K N 1.393 121.729 120.400 -0.107 0.000 2.522 764 K HA 0.220 4.540 4.320 -0.001 0.000 0.194 764 K C 0.623 177.138 176.600 -0.141 0.000 1.026 764 K CA 0.080 56.300 56.287 -0.111 0.000 1.119 764 K CB -0.149 32.272 32.500 -0.132 0.000 0.856 764 K HN 0.504 nan 8.250 nan 0.000 0.513 765 R N -1.004 119.404 120.500 -0.154 0.000 2.541 765 R HA 0.341 4.681 4.340 -0.001 0.000 0.263 765 R C 1.168 177.511 176.300 0.072 0.000 1.112 765 R CA 0.371 56.378 56.100 -0.154 0.000 1.170 765 R CB 0.373 30.584 30.300 -0.148 0.000 1.167 765 R HN 0.181 nan 8.270 nan 0.000 0.582 766 G N 0.219 109.169 108.800 0.251 0.000 2.458 766 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.237 766 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.237 766 G C 0.606 175.636 174.900 0.218 0.000 1.113 766 G CA 0.632 45.949 45.100 0.363 0.000 0.655 766 G HN 0.474 nan 8.290 nan 0.000 0.513 767 L N 0.220 121.511 121.223 0.113 0.000 2.209 767 L HA 0.511 4.851 4.340 -0.001 0.000 0.207 767 L C 2.220 179.128 176.870 0.064 0.000 1.094 767 L CA 2.256 57.139 54.840 0.071 0.000 0.790 767 L CB -0.687 41.391 42.059 0.031 0.000 0.932 767 L HN 0.390 nan 8.230 nan 0.000 0.447 768 F N -0.920 118.960 119.950 -0.116 0.000 2.128 768 F HA -0.130 4.397 4.527 -0.000 0.000 0.295 768 F C 1.853 177.615 175.800 -0.063 0.000 1.100 768 F CA 1.537 59.432 58.000 -0.174 0.000 1.260 768 F CB -0.568 38.200 39.000 -0.387 0.000 1.009 768 F HN 0.098 nan 8.300 nan 0.000 0.476 769 W N 0.496 121.915 121.300 0.199 0.000 2.338 769 W HA -0.152 4.507 4.660 -0.000 0.000 0.304 769 W C 2.648 179.147 176.519 -0.034 0.000 1.212 769 W CA 1.138 58.532 57.345 0.083 0.000 1.264 769 W CB -0.908 28.654 29.460 0.171 0.000 1.142 769 W HN 0.123 nan 8.180 nan 0.000 0.512 770 A N 1.136 124.081 122.820 0.208 0.000 1.865 770 A HA -0.271 4.049 4.320 -0.001 0.000 0.217 770 A C 1.722 179.319 177.584 0.021 0.000 1.191 770 A CA 2.238 54.336 52.037 0.102 0.000 0.623 770 A CB -1.119 17.930 19.000 0.082 0.000 0.826 770 A HN 0.307 nan 8.150 nan 0.000 0.444 771 N N -0.456 118.217 118.700 -0.044 0.000 2.289 771 N HA -0.114 4.626 4.740 -0.001 0.000 0.184 771 N C 1.408 176.835 175.510 -0.138 0.000 1.016 771 N CA 1.232 54.225 53.050 -0.095 0.000 0.872 771 N CB -0.447 37.959 38.487 -0.134 0.000 0.973 771 N HN 0.439 nan 8.380 nan 0.000 0.433 772 L N 1.121 122.226 121.223 -0.197 0.000 2.023 772 L HA 0.016 4.355 4.340 -0.001 0.000 0.205 772 L C 1.965 178.825 176.870 -0.017 0.000 1.073 772 L CA 1.522 56.263 54.840 -0.165 0.000 0.745 772 L CB -0.293 41.655 42.059 -0.185 0.000 0.900 772 L HN 0.010 nan 8.230 nan 0.000 0.435 773 R N -0.373 120.151 120.500 0.040 0.000 2.096 773 R HA -0.082 4.258 4.340 -0.001 0.000 0.235 773 R C 2.205 178.528 176.300 0.038 0.000 1.127 773 R CA 1.169 57.297 56.100 0.048 0.000 0.968 773 R CB -0.759 29.572 30.300 0.051 0.000 0.861 773 R HN 0.503 nan 8.270 nan 0.000 0.440 774 A N 1.724 124.557 122.820 0.021 0.000 1.883 774 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 774 A C 2.442 180.036 177.584 0.018 0.000 1.186 774 A CA 1.853 53.901 52.037 0.018 0.000 0.624 774 A CB -0.656 18.345 19.000 0.002 0.000 0.822 774 A HN 0.395 nan 8.150 nan 0.000 0.444 775 A N -0.378 122.438 122.820 -0.006 0.000 1.972 775 A HA -0.055 4.264 4.320 -0.001 0.000 0.219 775 A C 2.117 179.712 177.584 0.018 0.000 1.169 775 A CA 1.527 53.556 52.037 -0.014 0.000 0.635 775 A CB -0.546 18.424 19.000 -0.049 0.000 0.810 775 A HN 0.526 nan 8.150 nan 0.000 0.446 776 I N -0.235 120.366 120.570 0.051 0.000 2.233 776 I HA -0.172 3.998 4.170 -0.001 0.000 0.243 776 I C 1.552 177.788 176.117 0.200 0.000 1.093 776 I CA 0.984 62.352 61.300 0.114 0.000 1.380 776 I CB -0.346 37.729 38.000 0.125 0.000 1.067 776 I HN 0.256 nan 8.210 nan 0.000 0.413 777 N N 0.843 119.639 118.700 0.160 0.000 2.467 777 N HA 0.049 4.789 4.740 -0.001 0.000 0.184 777 N C 0.607 176.218 175.510 0.169 0.000 1.106 777 N CA 0.204 53.360 53.050 0.176 0.000 0.892 777 N CB -0.060 38.493 38.487 0.111 0.000 0.969 777 N HN 0.175 nan 8.380 nan 0.000 0.454 778 I N 1.530 122.177 120.570 0.128 0.000 2.948 778 I HA -0.112 4.057 4.170 -0.001 0.000 0.290 778 I C 0.816 177.027 176.117 0.157 0.000 1.226 778 I CA -0.114 61.244 61.300 0.097 0.000 1.413 778 I CB 0.565 38.592 38.000 0.044 0.000 1.352 778 I HN -0.067 nan 8.210 nan 0.000 0.597 779 K N 6.482 126.959 120.400 0.127 0.000 2.249 779 K HA 0.335 4.654 4.320 -0.001 0.000 0.280 779 K C -0.832 175.825 176.600 0.095 0.000 1.033 779 K CA -0.496 55.889 56.287 0.164 0.000 0.946 779 K CB 0.499 33.067 32.500 0.114 0.000 1.005 779 K HN 0.585 nan 8.250 nan 0.000 0.469 780 L N 3.120 124.400 121.223 0.094 0.000 2.483 780 L HA 0.037 4.377 4.340 -0.001 0.000 0.276 780 L C 0.713 177.600 176.870 0.030 0.000 1.213 780 L CA 0.089 54.922 54.840 -0.012 0.000 0.843 780 L CB 0.739 42.766 42.059 -0.053 0.000 1.107 780 L HN 0.781 nan 8.230 nan 0.000 0.487 781 T N 1.705 116.269 114.554 0.016 0.000 2.868 781 T HA 0.151 4.501 4.350 -0.001 0.000 0.292 781 T C 0.205 174.928 174.700 0.039 0.000 1.028 781 T CA -0.643 61.472 62.100 0.026 0.000 1.059 781 T CB 1.075 69.954 68.868 0.019 0.000 0.991 781 T HN 0.479 nan 8.240 nan 0.000 0.531 782 E N 0.716 120.936 120.200 0.034 0.000 3.218 782 E HA 0.200 4.550 4.350 -0.001 0.000 0.265 782 E C 1.026 177.647 176.600 0.036 0.000 1.393 782 E CA -0.107 56.316 56.400 0.038 0.000 1.160 782 E CB 0.274 29.992 29.700 0.030 0.000 1.272 782 E HN 0.540 nan 8.360 nan 0.000 0.720 783 Q N -0.139 119.681 119.800 0.034 0.000 2.282 783 Q HA 0.286 4.626 4.340 -0.001 0.000 0.206 783 Q C 0.556 176.560 176.000 0.006 0.000 0.878 783 Q CA 0.259 56.080 55.803 0.030 0.000 0.944 783 Q CB 0.637 29.401 28.738 0.044 0.000 1.100 783 Q HN 0.566 nan 8.270 nan 0.000 0.509 784 A N 1.806 124.628 122.820 0.003 0.000 4.974 784 A HA -0.365 3.955 4.320 -0.001 0.000 0.339 784 A C 0.573 178.156 177.584 -0.001 0.000 1.785 784 A CA 2.209 54.243 52.037 -0.005 0.000 0.707 784 A CB -0.995 17.993 19.000 -0.021 0.000 1.430 784 A HN 0.358 nan 8.150 nan 0.000 0.398 785 K N 0.000 120.397 120.400 -0.005 0.000 2.780 785 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 785 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 785 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 785 K HN 0.000 nan 8.250 nan 0.000 0.543