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 2qoz_1_Z DATA FIRST_RESID 2 DATA SEQUENCE SRVCQVTGKR PVTGNNRSHA LNATKRRFLP NLHSHRFWVE SEKRFVTLRV DATA SEQUENCE SAKGMRVIDK KGIDTVLAEL RARGEKY 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 2 S HA 0.000 nan 4.470 nan 0.000 0.000 2 S C 0.000 174.607 174.600 0.011 0.000 0.000 2 S CA 0.000 58.208 58.200 0.013 0.000 0.000 2 S CB 0.000 63.209 63.200 0.015 0.000 0.000 3 R N 1.626 122.132 120.500 0.011 0.000 3.246 3 R HA -0.144 4.196 4.340 -0.000 0.000 0.260 3 R C -0.660 175.645 176.300 0.008 0.000 1.034 3 R CA 0.641 56.744 56.100 0.006 0.000 0.691 3 R CB -1.992 28.310 30.300 0.002 0.000 1.186 3 R HN 0.427 nan 8.270 nan 0.000 0.416 4 V N -3.016 116.905 119.914 0.013 0.000 2.881 4 V HA 0.351 4.471 4.120 -0.000 0.000 0.316 4 V C 1.567 177.670 176.094 0.016 0.000 1.070 4 V CA -0.374 61.935 62.300 0.014 0.000 0.976 4 V CB 1.623 33.455 31.823 0.016 0.000 1.038 4 V HN 0.386 nan 8.190 nan 0.000 0.446 5 C N 1.070 120.378 119.300 0.014 0.000 2.422 5 C HA -0.062 4.397 4.460 -0.000 0.000 0.286 5 C C 2.341 177.345 174.990 0.024 0.000 1.412 5 C CA 1.796 60.825 59.018 0.018 0.000 1.786 5 C CB -1.736 26.012 27.740 0.013 0.000 1.835 5 C HN 1.221 nan 8.230 nan 0.000 0.533 6 Q N -2.116 117.696 119.800 0.020 0.000 2.179 6 Q HA -0.333 4.007 4.340 -0.000 0.000 0.170 6 Q C 1.298 177.299 176.000 0.002 0.000 2.751 6 Q CA 2.243 58.058 55.803 0.021 0.000 0.600 6 Q CB -1.489 27.274 28.738 0.042 0.000 0.583 6 Q HN 0.550 nan 8.270 nan 0.000 0.584 7 V N -0.101 119.809 119.914 -0.006 0.000 3.307 7 V HA 0.064 4.184 4.120 -0.000 0.000 0.253 7 V C 1.554 177.629 176.094 -0.030 0.000 1.149 7 V CA 2.150 64.428 62.300 -0.036 0.000 1.112 7 V CB 0.665 32.456 31.823 -0.054 0.000 0.777 7 V HN 0.653 nan 8.190 nan 0.000 0.464 8 T N -4.234 110.312 114.554 -0.014 0.000 3.058 8 T HA 0.291 4.641 4.350 -0.000 0.000 0.278 8 T C 1.461 176.157 174.700 -0.006 0.000 0.974 8 T CA 0.845 62.938 62.100 -0.012 0.000 0.893 8 T CB 0.472 69.335 68.868 -0.008 0.000 1.138 8 T HN 1.229 nan 8.240 nan 0.000 0.529 9 G N 2.198 110.997 108.800 -0.002 0.000 2.212 9 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.267 9 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.267 9 G C 0.018 174.921 174.900 0.005 0.000 1.002 9 G CA 0.440 45.541 45.100 0.003 0.000 0.729 9 G HN 0.680 nan 8.290 nan 0.000 0.517 10 K N 0.821 121.224 120.400 0.006 0.000 2.307 10 K HA 0.212 4.532 4.320 -0.000 0.000 0.285 10 K C 1.224 177.832 176.600 0.013 0.000 1.073 10 K CA 0.099 56.391 56.287 0.008 0.000 0.996 10 K CB 0.182 32.687 32.500 0.008 0.000 0.994 10 K HN 0.458 nan 8.250 nan 0.000 0.452 11 R N 2.822 123.331 120.500 0.016 0.000 2.553 11 R HA 0.301 4.641 4.340 -0.000 0.000 0.263 11 R C -2.219 174.102 176.300 0.034 0.000 1.066 11 R CA -1.873 54.240 56.100 0.021 0.000 1.135 11 R CB 0.247 30.558 30.300 0.019 0.000 1.148 11 R HN 0.388 nan 8.270 nan 0.000 0.558 12 P HA 0.042 nan 4.420 nan 0.000 0.280 12 P C -0.201 177.149 177.300 0.084 0.000 1.300 12 P CA -0.185 62.954 63.100 0.065 0.000 0.785 12 P CB 0.840 32.567 31.700 0.046 0.000 0.874 13 V N 1.572 121.562 119.914 0.128 0.000 3.336 13 V HA 0.595 4.715 4.120 -0.000 0.000 0.304 13 V C 0.552 176.781 176.094 0.225 0.000 1.073 13 V CA -0.375 62.011 62.300 0.142 0.000 1.074 13 V CB 0.796 32.681 31.823 0.104 0.000 1.161 13 V HN 0.582 nan 8.190 nan 0.000 0.460 14 T N 0.426 115.097 114.554 0.195 0.000 2.856 14 T HA 0.809 5.159 4.350 -0.000 0.000 0.283 14 T C -0.072 174.787 174.700 0.265 0.000 1.008 14 T CA 0.391 62.602 62.100 0.184 0.000 0.997 14 T CB 1.010 69.929 68.868 0.086 0.000 0.992 14 T HN 1.521 nan 8.240 nan 0.000 0.454 15 G N 2.863 111.826 108.800 0.271 0.000 2.815 15 G HA2 0.537 4.497 3.960 -0.000 0.000 0.305 15 G HA3 0.537 4.497 3.960 -0.000 0.000 0.305 15 G C -1.668 173.313 174.900 0.135 0.000 1.277 15 G CA -0.722 44.576 45.100 0.330 0.000 0.795 15 G HN 0.686 nan 8.290 nan 0.000 0.528 16 N N 0.332 119.116 118.700 0.141 0.000 2.272 16 N HA 0.308 5.048 4.740 -0.000 0.000 0.305 16 N C 0.478 176.015 175.510 0.045 0.000 1.103 16 N CA -0.809 52.275 53.050 0.057 0.000 0.791 16 N CB 2.230 40.749 38.487 0.054 0.000 1.356 16 N HN 0.412 nan 8.380 nan 0.000 0.486 17 N N 0.957 119.657 118.700 -0.001 0.000 2.188 17 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 17 N C 0.136 175.664 175.510 0.031 0.000 1.018 17 N CA 0.564 53.612 53.050 -0.003 0.000 0.858 17 N CB 0.019 38.494 38.487 -0.020 0.000 0.989 17 N HN 0.560 nan 8.380 nan 0.000 0.426 18 R N 1.613 122.131 120.500 0.030 0.000 3.038 18 R HA -0.182 4.158 4.340 -0.000 0.000 0.242 18 R C 0.189 176.512 176.300 0.039 0.000 0.866 18 R CA 0.443 56.562 56.100 0.032 0.000 0.601 18 R CB -1.304 29.020 30.300 0.041 0.000 1.107 18 R HN 0.337 nan 8.270 nan 0.000 0.492 19 S N -0.152 115.572 115.700 0.039 0.000 2.618 19 S HA 0.026 4.496 4.470 -0.000 0.000 0.254 19 S C 0.730 175.384 174.600 0.089 0.000 1.284 19 S CA -0.115 58.124 58.200 0.064 0.000 0.975 19 S CB 0.341 63.575 63.200 0.058 0.000 1.022 19 S HN 0.594 nan 8.310 nan 0.000 0.571 20 H N 0.016 119.091 119.070 0.008 0.000 2.871 20 H HA 0.369 4.925 4.556 -0.000 0.000 0.377 20 H C 1.450 176.782 175.328 0.007 0.000 1.307 20 H CA 1.549 57.602 56.048 0.008 0.000 1.449 20 H CB -0.124 29.642 29.762 0.006 0.000 1.452 20 H HN 1.262 nan 8.280 nan 0.000 0.619 21 A N 1.418 123.990 122.820 -0.413 0.000 3.132 21 A HA -0.249 4.071 4.320 -0.000 0.000 0.266 21 A C 1.444 178.955 177.584 -0.122 0.000 1.216 21 A CA 1.087 52.992 52.037 -0.220 0.000 0.985 21 A CB -2.273 16.690 19.000 -0.062 0.000 1.102 21 A HN 0.941 nan 8.150 nan 0.000 0.833 22 L N -2.991 118.169 121.223 -0.106 0.000 4.429 22 L HA -0.254 4.086 4.340 -0.000 0.000 0.422 22 L C 0.201 177.058 176.870 -0.020 0.000 1.149 22 L CA 0.552 55.362 54.840 -0.050 0.000 0.972 22 L CB -2.315 39.712 42.059 -0.053 0.000 2.059 22 L HN 0.738 nan 8.230 nan 0.000 0.870 23 N N 1.826 120.519 118.700 -0.012 0.000 2.414 23 N HA 0.328 5.068 4.740 -0.000 0.000 0.268 23 N C 0.562 176.075 175.510 0.005 0.000 1.286 23 N CA 1.006 54.056 53.050 -0.000 0.000 0.896 23 N CB 0.878 39.370 38.487 0.008 0.000 1.093 23 N HN 0.385 nan 8.380 nan 0.000 0.480 24 A N 2.645 125.468 122.820 0.004 0.000 2.363 24 A HA 0.509 4.828 4.320 -0.000 0.000 0.270 24 A C 0.063 177.649 177.584 0.004 0.000 1.121 24 A CA -0.139 51.902 52.037 0.008 0.000 0.800 24 A CB 0.356 19.361 19.000 0.008 0.000 1.052 24 A HN 0.545 nan 8.150 nan 0.000 0.493 25 T N 3.496 118.052 114.554 0.003 0.000 3.348 25 T HA 0.227 4.577 4.350 -0.000 0.000 0.328 25 T C -0.660 174.031 174.700 -0.015 0.000 0.913 25 T CA -0.958 61.138 62.100 -0.007 0.000 1.043 25 T CB 0.765 69.626 68.868 -0.011 0.000 1.021 25 T HN 0.616 nan 8.240 nan 0.000 0.461 26 K N 2.976 123.370 120.400 -0.011 0.000 2.561 26 K HA 0.193 4.513 4.320 -0.000 0.000 0.280 26 K C 0.815 177.388 176.600 -0.045 0.000 0.975 26 K CA 0.387 56.664 56.287 -0.015 0.000 1.024 26 K CB 0.794 33.289 32.500 -0.008 0.000 0.883 26 K HN 0.925 nan 8.250 nan 0.000 0.496 27 R N 0.596 121.055 120.500 -0.069 0.000 3.768 27 R HA 0.558 4.898 4.340 -0.000 0.000 0.220 27 R C -1.032 175.182 176.300 -0.144 0.000 1.021 27 R CA -0.995 55.022 56.100 -0.138 0.000 0.793 27 R CB 0.897 31.050 30.300 -0.244 0.000 1.507 27 R HN 0.634 nan 8.270 nan 0.000 0.397 28 R N -0.715 119.614 120.500 -0.284 0.000 2.858 28 R HA 0.353 4.693 4.340 -0.000 0.000 0.252 28 R C -1.875 174.228 176.300 -0.328 0.000 1.063 28 R CA -0.796 55.195 56.100 -0.182 0.000 0.955 28 R CB 0.419 30.686 30.300 -0.055 0.000 1.259 28 R HN 0.307 nan 8.270 nan 0.000 0.477 29 F N 3.104 123.055 119.950 0.002 0.000 2.332 29 F HA 0.423 4.950 4.527 -0.000 0.000 0.368 29 F C 0.212 176.011 175.800 -0.001 0.000 1.110 29 F CA -0.811 57.190 58.000 0.002 0.000 1.087 29 F CB 1.159 40.161 39.000 0.003 0.000 1.235 29 F HN 0.175 nan 8.300 nan 0.000 0.470 30 L N 4.948 126.235 121.223 0.107 0.000 2.371 30 L HA 0.346 4.686 4.340 -0.000 0.000 0.272 30 L C -1.580 175.330 176.870 0.067 0.000 1.124 30 L CA -1.727 53.151 54.840 0.064 0.000 0.816 30 L CB 0.286 42.357 42.059 0.019 0.000 1.129 30 L HN 0.375 nan 8.230 nan 0.000 0.448 31 P HA 0.100 nan 4.420 nan 0.000 0.335 31 P C 0.125 177.422 177.300 -0.004 0.000 1.416 31 P CA -0.232 62.883 63.100 0.024 0.000 0.828 31 P CB 0.485 32.190 31.700 0.008 0.000 1.966 32 N N -2.039 116.636 118.700 -0.041 0.000 2.984 32 N HA 0.177 4.917 4.740 -0.000 0.000 0.235 32 N C -0.486 174.814 175.510 -0.350 0.000 1.025 32 N CA 0.208 53.187 53.050 -0.117 0.000 1.173 32 N CB -0.356 38.129 38.487 -0.004 0.000 1.615 32 N HN 0.070 nan 8.380 nan 0.000 0.560 33 L N 1.534 122.601 121.223 -0.259 0.000 0.922 33 L HA -0.223 4.117 4.340 -0.000 0.000 0.363 33 L C -0.125 176.405 176.870 -0.566 0.000 1.004 33 L CA 0.847 55.541 54.840 -0.243 0.000 1.212 33 L CB -0.795 41.186 42.059 -0.130 0.000 0.106 33 L HN 0.588 nan 8.230 nan 0.000 0.197 34 H N 0.090 119.204 119.070 0.074 0.000 3.664 34 H HA 0.151 4.707 4.556 -0.000 0.000 0.265 34 H C 0.375 175.745 175.328 0.070 0.000 1.147 34 H CA 0.435 56.522 56.048 0.065 0.000 1.142 34 H CB 0.609 30.413 29.762 0.069 0.000 1.870 34 H HN 0.842 nan 8.280 nan 0.000 0.820 35 S N 0.821 116.621 115.700 0.166 0.000 3.305 35 S HA -0.255 4.215 4.470 -0.000 0.000 0.392 35 S C -0.265 174.410 174.600 0.125 0.000 0.833 35 S CA 0.624 58.909 58.200 0.142 0.000 1.355 35 S CB -1.913 61.336 63.200 0.081 0.000 1.105 35 S HN 0.652 nan 8.310 nan 0.000 0.614 36 H N 2.501 121.601 119.070 0.051 0.000 2.483 36 H HA 0.622 5.178 4.556 -0.000 0.000 0.338 36 H C 0.634 175.820 175.328 -0.237 0.000 1.152 36 H CA -0.887 55.057 56.048 -0.172 0.000 1.264 36 H CB 0.751 30.265 29.762 -0.413 0.000 1.510 36 H HN 0.527 nan 8.280 nan 0.000 0.530 37 R N 4.136 124.119 120.500 -0.861 0.000 2.248 37 R HA 0.122 4.462 4.340 -0.000 0.000 0.337 37 R C -1.263 174.872 176.300 -0.275 0.000 1.106 37 R CA -0.175 55.605 56.100 -0.533 0.000 0.959 37 R CB -0.675 29.185 30.300 -0.734 0.000 1.075 37 R HN 0.422 nan 8.270 nan 0.000 0.480 38 F N 2.394 122.542 119.950 0.330 0.000 2.436 38 F HA 0.254 4.781 4.527 -0.000 0.000 0.340 38 F C 0.474 176.700 175.800 0.711 0.000 1.113 38 F CA -0.672 57.626 58.000 0.496 0.000 1.022 38 F CB 1.214 40.413 39.000 0.331 0.000 1.128 38 F HN 0.382 nan 8.300 nan 0.000 0.466 39 W N 6.520 128.157 121.300 0.561 0.000 2.289 39 W HA 0.370 5.030 4.660 -0.000 0.000 0.342 39 W C 0.560 177.141 176.519 0.103 0.000 0.958 39 W CA -0.873 56.544 57.345 0.120 0.000 1.492 39 W CB 1.297 30.581 29.460 -0.293 0.000 1.336 39 W HN 0.534 nan 8.180 nan 0.000 0.371 40 V N 1.931 121.732 119.914 -0.188 0.000 2.594 40 V HA -0.246 3.874 4.120 -0.000 0.000 0.253 40 V C 1.809 177.528 176.094 -0.625 0.000 1.069 40 V CA 2.170 64.293 62.300 -0.294 0.000 1.082 40 V CB -0.395 31.322 31.823 -0.177 0.000 0.680 40 V HN 0.776 nan 8.190 nan 0.000 0.469 41 E N 1.085 120.422 120.200 -1.438 0.000 4.474 41 E HA -0.447 3.903 4.350 -0.000 0.000 0.187 41 E C 1.830 178.043 176.600 -0.645 0.000 1.300 41 E CA 3.196 58.766 56.400 -1.385 0.000 2.301 41 E CB -1.940 27.322 29.700 -0.731 0.000 1.864 41 E HN 0.976 nan 8.360 nan 0.000 0.361 42 S N 0.588 116.055 115.700 -0.388 0.000 2.387 42 S HA -0.201 4.269 4.470 -0.000 0.000 0.230 42 S C 1.871 176.349 174.600 -0.202 0.000 1.035 42 S CA 2.095 60.163 58.200 -0.220 0.000 1.014 42 S CB -0.302 62.807 63.200 -0.151 0.000 0.836 42 S HN 0.481 nan 8.310 nan 0.000 0.466 43 E N 0.696 120.748 120.200 -0.246 0.000 2.479 43 E HA 0.108 4.458 4.350 -0.000 0.000 0.193 43 E C 0.332 176.811 176.600 -0.202 0.000 1.049 43 E CA 0.000 56.304 56.400 -0.161 0.000 0.870 43 E CB -0.011 29.637 29.700 -0.086 0.000 0.944 43 E HN 0.321 nan 8.360 nan 0.000 0.492 44 K N 0.743 120.897 120.400 -0.410 0.000 3.088 44 K HA -0.225 4.095 4.320 -0.000 0.000 0.273 44 K C -0.768 175.743 176.600 -0.147 0.000 1.111 44 K CA 0.724 56.790 56.287 -0.367 0.000 0.803 44 K CB -1.272 31.209 32.500 -0.032 0.000 1.226 44 K HN 0.168 nan 8.250 nan 0.000 0.485 45 R N -0.013 120.334 120.500 -0.255 0.000 2.480 45 R HA 0.310 4.650 4.340 -0.000 0.000 0.306 45 R C -0.645 175.902 176.300 0.411 0.000 0.958 45 R CA -0.626 55.582 56.100 0.180 0.000 0.861 45 R CB 0.505 30.875 30.300 0.117 0.000 1.171 45 R HN 0.176 nan 8.270 nan 0.000 0.445 46 F N 6.432 126.756 119.950 0.623 0.000 2.668 46 F HA 0.040 4.567 4.527 -0.000 0.000 0.365 46 F C 0.798 176.797 175.800 0.330 0.000 1.165 46 F CA -0.821 57.530 58.000 0.585 0.000 1.344 46 F CB 0.359 39.552 39.000 0.322 0.000 1.658 46 F HN 0.308 nan 8.300 nan 0.000 0.620 47 V N 0.343 120.573 119.914 0.526 0.000 2.814 47 V HA 0.105 4.225 4.120 -0.000 0.000 0.307 47 V C 0.108 176.441 176.094 0.399 0.000 1.089 47 V CA 0.102 62.640 62.300 0.397 0.000 1.212 47 V CB 1.179 33.246 31.823 0.405 0.000 0.912 47 V HN 0.404 nan 8.190 nan 0.000 0.497 48 T N 5.650 120.380 114.554 0.294 0.000 2.893 48 T HA 0.814 5.164 4.350 -0.000 0.000 0.291 48 T C -1.165 173.689 174.700 0.257 0.000 1.028 48 T CA -0.438 61.812 62.100 0.250 0.000 0.995 48 T CB 1.116 70.047 68.868 0.106 0.000 1.051 48 T HN 1.698 nan 8.240 nan 0.000 0.470 49 L N 0.951 122.344 121.223 0.284 0.000 2.643 49 L HA 0.611 4.951 4.340 -0.000 0.000 0.256 49 L C -0.567 176.438 176.870 0.226 0.000 0.931 49 L CA -1.144 53.834 54.840 0.231 0.000 0.895 49 L CB 1.161 43.352 42.059 0.221 0.000 1.430 49 L HN 0.572 nan 8.230 nan 0.000 0.419 50 R N 0.919 121.509 120.500 0.151 0.000 2.399 50 R HA 0.549 4.889 4.340 -0.000 0.000 0.324 50 R C 0.121 176.498 176.300 0.129 0.000 1.030 50 R CA -0.011 56.164 56.100 0.125 0.000 0.984 50 R CB 0.534 30.877 30.300 0.071 0.000 0.961 50 R HN 0.612 nan 8.270 nan 0.000 0.433 51 V N 1.173 121.189 119.914 0.170 0.000 6.864 51 V HA 0.482 4.602 4.120 -0.000 0.000 0.260 51 V C 0.014 176.164 176.094 0.092 0.000 1.672 51 V CA -0.188 62.203 62.300 0.152 0.000 0.602 51 V CB 1.003 32.980 31.823 0.255 0.000 1.589 51 V HN 0.895 nan 8.190 nan 0.000 0.353 52 S N -1.204 114.562 115.700 0.111 0.000 2.804 52 S HA 0.518 4.988 4.470 -0.000 0.000 0.296 52 S C -0.664 173.998 174.600 0.105 0.000 0.865 52 S CA -0.350 57.896 58.200 0.077 0.000 0.809 52 S CB -0.155 63.063 63.200 0.031 0.000 1.011 52 S HN 1.849 nan 8.310 nan 0.000 0.495 53 A N 3.318 126.220 122.820 0.138 0.000 2.577 53 A HA 0.457 4.777 4.320 -0.000 0.000 0.233 53 A C 1.531 179.153 177.584 0.065 0.000 1.076 53 A CA 1.228 53.330 52.037 0.108 0.000 0.767 53 A CB -0.272 18.799 19.000 0.117 0.000 1.017 53 A HN 2.085 nan 8.150 nan 0.000 0.511 54 K N -0.118 120.311 120.400 0.048 0.000 9.641 54 K HA -0.270 4.050 4.320 -0.000 0.000 0.509 54 K C 1.431 178.046 176.600 0.025 0.000 0.371 54 K CA 3.011 59.316 56.287 0.030 0.000 1.955 54 K CB -1.964 30.551 32.500 0.025 0.000 0.718 54 K HN 1.537 nan 8.250 nan 0.000 1.078 55 G N 1.403 110.219 108.800 0.028 0.000 2.498 55 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.219 55 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.219 55 G C 1.582 176.494 174.900 0.021 0.000 1.119 55 G CA 1.199 46.309 45.100 0.018 0.000 0.766 55 G HN 0.543 nan 8.290 nan 0.000 0.552 56 M N -0.653 118.975 119.600 0.047 0.000 2.486 56 M HA 0.232 4.712 4.480 -0.000 0.000 0.264 56 M C 2.518 178.844 176.300 0.044 0.000 1.125 56 M CA 0.312 55.654 55.300 0.070 0.000 1.144 56 M CB 0.187 32.858 32.600 0.118 0.000 1.353 56 M HN 0.099 nan 8.290 nan 0.000 0.466 57 R N -0.390 120.128 120.500 0.030 0.000 2.249 57 R HA -0.093 4.247 4.340 -0.000 0.000 0.230 57 R C 1.788 178.091 176.300 0.005 0.000 1.121 57 R CA 1.056 57.168 56.100 0.019 0.000 0.997 57 R CB -0.316 29.993 30.300 0.015 0.000 0.867 57 R HN 0.304 nan 8.270 nan 0.000 0.465 58 V N 0.731 120.640 119.914 -0.008 0.000 2.407 58 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 58 V C 2.059 178.123 176.094 -0.049 0.000 1.041 58 V CA 1.204 63.488 62.300 -0.027 0.000 1.040 58 V CB -0.340 31.462 31.823 -0.035 0.000 0.671 58 V HN 0.229 nan 8.190 nan 0.000 0.455 59 I N 1.112 121.637 120.570 -0.074 0.000 2.399 59 I HA -0.225 3.945 4.170 -0.000 0.000 0.254 59 I C 1.927 178.003 176.117 -0.069 0.000 1.146 59 I CA 1.634 62.849 61.300 -0.143 0.000 1.412 59 I CB -1.368 36.460 38.000 -0.288 0.000 1.076 59 I HN 0.380 nan 8.210 nan 0.000 0.432 60 D N 0.620 121.014 120.400 -0.011 0.000 2.216 60 D HA -0.087 4.553 4.640 -0.000 0.000 0.208 60 D C 2.146 178.446 176.300 0.000 0.000 0.960 60 D CA 0.693 54.703 54.000 0.017 0.000 0.861 60 D CB -0.123 40.700 40.800 0.038 0.000 0.985 60 D HN 0.335 nan 8.370 nan 0.000 0.493 61 K N 0.740 121.135 120.400 -0.009 0.000 2.296 61 K HA -0.023 4.297 4.320 -0.000 0.000 0.200 61 K C 1.600 178.186 176.600 -0.022 0.000 1.048 61 K CA 0.822 57.102 56.287 -0.012 0.000 0.966 61 K CB 0.369 32.862 32.500 -0.011 0.000 0.754 61 K HN -0.055 nan 8.250 nan 0.000 0.466 62 K N -1.112 119.267 120.400 -0.036 0.000 2.225 62 K HA 0.168 4.488 4.320 -0.000 0.000 0.204 62 K C -0.143 176.426 176.600 -0.052 0.000 1.047 62 K CA 0.615 56.874 56.287 -0.046 0.000 0.970 62 K CB 1.004 33.468 32.500 -0.059 0.000 0.939 62 K HN 0.214 nan 8.250 nan 0.000 0.472 63 G N 0.781 109.541 108.800 -0.067 0.000 2.957 63 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.636 63 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.636 63 G C 0.063 174.895 174.900 -0.114 0.000 1.401 63 G CA -0.880 44.178 45.100 -0.070 0.000 0.941 63 G HN 0.019 nan 8.290 nan 0.000 0.610 64 I N 0.945 121.440 120.570 -0.125 0.000 2.290 64 I HA -0.220 3.950 4.170 -0.000 0.000 0.253 64 I C 2.244 178.255 176.117 -0.177 0.000 1.112 64 I CA 2.274 63.459 61.300 -0.190 0.000 1.377 64 I CB -0.134 37.799 38.000 -0.113 0.000 1.060 64 I HN 0.630 nan 8.210 nan 0.000 0.428 65 D N -0.049 120.273 120.400 -0.130 0.000 2.110 65 D HA -0.082 4.558 4.640 -0.000 0.000 0.202 65 D C 2.197 178.426 176.300 -0.119 0.000 0.975 65 D CA 1.891 55.819 54.000 -0.120 0.000 0.839 65 D CB -0.541 40.205 40.800 -0.090 0.000 0.996 65 D HN 0.311 nan 8.370 nan 0.000 0.464 66 T N 1.456 115.950 114.554 -0.099 0.000 2.849 66 T HA -0.092 4.258 4.350 -0.000 0.000 0.270 66 T C 2.259 176.894 174.700 -0.108 0.000 1.066 66 T CA 0.581 62.629 62.100 -0.087 0.000 1.130 66 T CB -0.224 68.602 68.868 -0.070 0.000 0.864 66 T HN -0.036 nan 8.240 nan 0.000 0.481 67 V N 1.301 121.130 119.914 -0.141 0.000 2.239 67 V HA -0.026 4.094 4.120 -0.000 0.000 0.242 67 V C 2.453 178.427 176.094 -0.199 0.000 1.038 67 V CA 1.289 63.489 62.300 -0.168 0.000 1.002 67 V CB -0.656 31.035 31.823 -0.219 0.000 0.641 67 V HN 0.403 nan 8.190 nan 0.000 0.449 68 L N 0.208 121.273 121.223 -0.265 0.000 2.349 68 L HA -0.203 4.137 4.340 -0.000 0.000 0.220 68 L C 2.619 179.347 176.870 -0.236 0.000 1.130 68 L CA 0.959 55.578 54.840 -0.368 0.000 0.791 68 L CB -0.862 40.900 42.059 -0.496 0.000 0.918 68 L HN 0.415 nan 8.230 nan 0.000 0.444 69 A N 0.722 123.449 122.820 -0.155 0.000 1.863 69 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 69 A C 1.968 179.502 177.584 -0.084 0.000 1.233 69 A CA 2.184 54.163 52.037 -0.097 0.000 0.655 69 A CB -0.559 18.394 19.000 -0.078 0.000 0.839 69 A HN 0.544 nan 8.150 nan 0.000 0.454 70 E N -0.677 119.473 120.200 -0.085 0.000 3.541 70 E HA -0.019 4.331 4.350 -0.000 0.000 0.521 70 E C 1.548 178.100 176.600 -0.080 0.000 0.390 70 E CA 0.379 56.741 56.400 -0.064 0.000 3.173 70 E CB -1.009 28.657 29.700 -0.057 0.000 2.100 70 E HN 0.469 nan 8.360 nan 0.000 0.407 71 L N 1.167 122.342 121.223 -0.080 0.000 3.586 71 L HA -0.453 3.887 4.340 -0.000 0.000 0.053 71 L C 2.596 179.447 176.870 -0.032 0.000 4.224 71 L CA 3.568 58.358 54.840 -0.083 0.000 0.847 71 L CB -1.518 40.431 42.059 -0.184 0.000 3.419 71 L HN 0.878 nan 8.230 nan 0.000 0.712 72 R N 0.167 120.636 120.500 -0.052 0.000 2.094 72 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 72 R C 2.054 178.392 176.300 0.064 0.000 1.137 72 R CA 2.736 58.902 56.100 0.110 0.000 0.943 72 R CB -0.578 29.840 30.300 0.196 0.000 0.850 72 R HN 0.649 nan 8.270 nan 0.000 0.433 73 A N 1.241 124.072 122.820 0.018 0.000 1.978 73 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 73 A C 2.274 179.863 177.584 0.009 0.000 1.170 73 A CA 1.450 53.494 52.037 0.012 0.000 0.636 73 A CB -0.658 18.337 19.000 -0.007 0.000 0.810 73 A HN 0.497 nan 8.150 nan 0.000 0.448 74 R N -1.108 119.392 120.500 0.001 0.000 2.328 74 R HA 0.033 4.373 4.340 -0.000 0.000 0.207 74 R C 1.429 177.738 176.300 0.015 0.000 1.056 74 R CA 1.057 57.158 56.100 0.002 0.000 1.016 74 R CB -0.261 30.034 30.300 -0.008 0.000 0.872 74 R HN 0.703 nan 8.270 nan 0.000 0.471 75 G N 0.451 109.269 108.800 0.030 0.000 2.313 75 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.215 75 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.215 75 G C -0.062 174.871 174.900 0.054 0.000 1.023 75 G CA 0.071 45.194 45.100 0.037 0.000 0.626 75 G HN 0.471 nan 8.290 nan 0.000 0.503 76 E N 2.485 122.719 120.200 0.055 0.000 2.708 76 E HA 0.197 4.547 4.350 -0.000 0.000 0.260 76 E C 1.975 178.651 176.600 0.128 0.000 0.937 76 E CA 0.813 57.257 56.400 0.074 0.000 0.953 76 E CB 0.565 30.301 29.700 0.060 0.000 0.915 76 E HN 0.536 nan 8.360 nan 0.000 0.487 77 K N 4.360 124.825 120.400 0.108 0.000 1.981 77 K HA -0.212 4.108 4.320 -0.000 0.000 0.227 77 K C 0.718 177.427 176.600 0.181 0.000 1.030 77 K CA 1.402 57.748 56.287 0.098 0.000 1.042 77 K CB -1.290 31.243 32.500 0.055 0.000 0.749 77 K HN 0.848 nan 8.250 nan 0.000 0.445 78 Y N 0.000 120.315 120.300 0.025 0.000 0.000 78 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 78 Y CA 0.000 58.120 58.100 0.034 0.000 0.000 78 Y CB 0.000 38.475 38.460 0.025 0.000 0.000 78 Y HN 0.000 nan 8.280 nan 0.000 0.000