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 3cxh_1_H DATA FIRST_RESID 2 DATA SEQUENCE GPPSGKTYMG WWGHMGGPKQ KGITSYAVSP YAQKPLQGIF HNAVFNSFRR DATA SEQUENCE FKSQFLYVLI PAGIYWYWWK NGNEYNEFLY SKAGREELER VNV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 2 G C 0.000 174.884 174.900 -0.027 0.000 0.946 2 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 3 P HA 0.619 nan 4.420 nan 0.000 0.278 3 P C -2.514 174.770 177.300 -0.027 0.000 1.266 3 P CA -1.081 62.005 63.100 -0.024 0.000 0.807 3 P CB -0.031 31.656 31.700 -0.021 0.000 1.094 4 P HA 0.118 nan 4.420 nan 0.000 0.263 4 P C -0.422 176.861 177.300 -0.028 0.000 1.195 4 P CA 0.012 63.096 63.100 -0.027 0.000 0.762 4 P CB 0.288 31.973 31.700 -0.024 0.000 0.799 5 S N 2.398 118.079 115.700 -0.031 0.000 2.513 5 S HA 0.492 4.962 4.470 -0.001 0.000 0.276 5 S C 0.547 175.127 174.600 -0.034 0.000 1.254 5 S CA -0.580 57.601 58.200 -0.032 0.000 1.053 5 S CB 0.161 63.340 63.200 -0.035 0.000 0.958 5 S HN 0.553 nan 8.310 nan 0.000 0.491 6 G N 4.947 113.726 108.800 -0.034 0.000 2.356 6 G HA2 0.231 4.191 3.960 -0.001 0.000 0.273 6 G HA3 0.231 4.191 3.960 -0.001 0.000 0.273 6 G C -0.135 174.732 174.900 -0.055 0.000 1.213 6 G CA -0.476 44.599 45.100 -0.041 0.000 0.955 6 G HN 0.643 nan 8.290 nan 0.000 0.454 7 K N 1.723 122.080 120.400 -0.072 0.000 2.401 7 K HA 0.204 4.524 4.320 -0.001 0.000 0.278 7 K C 1.119 177.613 176.600 -0.177 0.000 1.018 7 K CA 0.006 56.232 56.287 -0.102 0.000 0.981 7 K CB 1.021 33.460 32.500 -0.102 0.000 0.933 7 K HN 0.718 nan 8.250 nan 0.000 0.477 8 T N -1.537 112.910 114.554 -0.178 0.000 2.735 8 T HA 0.364 4.714 4.350 -0.001 0.000 0.262 8 T C 0.798 175.282 174.700 -0.360 0.000 0.955 8 T CA -0.451 61.497 62.100 -0.254 0.000 1.022 8 T CB 0.149 68.978 68.868 -0.065 0.000 1.455 8 T HN 0.465 nan 8.240 nan 0.000 0.583 9 Y N -0.221 120.079 120.300 0.001 0.000 2.468 9 Y HA 0.493 5.043 4.550 -0.000 0.000 0.268 9 Y C 0.868 176.757 175.900 -0.018 0.000 1.177 9 Y CA -0.561 57.535 58.100 -0.007 0.000 1.265 9 Y CB 0.294 38.747 38.460 -0.012 0.000 1.103 9 Y HN 0.357 nan 8.280 nan 0.000 0.522 10 M N -0.512 119.133 119.600 0.075 0.000 2.457 10 M HA 0.610 5.089 4.480 -0.001 0.000 0.300 10 M C -0.077 176.230 176.300 0.011 0.000 1.141 10 M CA -0.475 54.838 55.300 0.022 0.000 0.901 10 M CB 1.691 34.296 32.600 0.008 0.000 1.687 10 M HN 0.168 nan 8.290 nan 0.000 0.449 11 G N 2.496 111.271 108.800 -0.040 0.000 3.414 11 G HA2 0.485 4.445 3.960 -0.001 0.000 0.189 11 G HA3 0.485 4.445 3.960 -0.001 0.000 0.189 11 G C -1.670 173.192 174.900 -0.063 0.000 1.329 11 G CA -0.396 44.672 45.100 -0.053 0.000 0.851 11 G HN 0.731 nan 8.290 nan 0.000 0.671 12 W N -1.255 119.620 121.300 -0.708 0.000 2.988 12 W HA 0.376 5.036 4.660 -0.000 0.000 0.355 12 W C -1.159 175.020 176.519 -0.567 0.000 1.233 12 W CA -1.411 55.572 57.345 -0.604 0.000 1.176 12 W CB 0.929 30.197 29.460 -0.320 0.000 1.477 12 W HN 0.436 nan 8.180 nan 0.000 0.582 13 W N 2.286 123.384 121.300 -0.337 0.000 2.534 13 W HA 0.296 4.956 4.660 -0.001 0.000 0.340 13 W C 1.300 177.831 176.519 0.019 0.000 1.352 13 W CA 2.300 59.542 57.345 -0.171 0.000 1.305 13 W CB -0.467 28.902 29.460 -0.152 0.000 1.299 13 W HN 0.689 nan 8.180 nan 0.000 0.572 14 G N 1.899 110.844 108.800 0.242 0.000 2.259 14 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.217 14 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.217 14 G C -0.058 175.002 174.900 0.267 0.000 1.001 14 G CA 0.154 45.409 45.100 0.258 0.000 0.627 14 G HN 1.155 nan 8.290 nan 0.000 0.501 15 H N -3.324 115.809 119.070 0.105 0.000 2.946 15 H HA 0.647 5.203 4.556 -0.001 0.000 0.217 15 H C 1.185 176.537 175.328 0.041 0.000 1.393 15 H CA -0.071 56.017 56.048 0.068 0.000 1.306 15 H CB -0.056 29.749 29.762 0.072 0.000 2.062 15 H HN 0.067 nan 8.280 nan 0.000 0.520 16 M N 1.356 120.877 119.600 -0.132 0.000 2.358 16 M HA 0.153 4.633 4.480 -0.001 0.000 0.264 16 M C 1.886 178.134 176.300 -0.087 0.000 1.064 16 M CA 2.033 57.218 55.300 -0.191 0.000 1.093 16 M CB -0.302 32.174 32.600 -0.207 0.000 1.401 16 M HN 0.972 nan 8.290 nan 0.000 0.440 17 G N -1.529 107.264 108.800 -0.012 0.000 2.163 17 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.213 17 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.213 17 G C 0.425 175.339 174.900 0.024 0.000 0.991 17 G CA -0.092 45.022 45.100 0.023 0.000 0.653 17 G HN 0.870 nan 8.290 nan 0.000 0.518 18 G N 0.101 108.903 108.800 0.005 0.000 2.535 18 G HA2 0.744 4.703 3.960 -0.001 0.000 0.303 18 G HA3 0.744 4.703 3.960 -0.001 0.000 0.303 18 G C -1.093 173.817 174.900 0.015 0.000 1.237 18 G CA -0.285 44.818 45.100 0.005 0.000 0.986 18 G HN 0.357 nan 8.290 nan 0.000 0.494 19 P HA 0.276 nan 4.420 nan 0.000 0.276 19 P C -0.688 176.621 177.300 0.015 0.000 1.244 19 P CA -0.468 62.641 63.100 0.015 0.000 0.801 19 P CB 1.105 32.811 31.700 0.010 0.000 1.006 20 K N 1.410 121.820 120.400 0.016 0.000 2.447 20 K HA 0.065 4.385 4.320 -0.001 0.000 0.281 20 K C 0.366 176.973 176.600 0.011 0.000 1.031 20 K CA 0.284 56.580 56.287 0.016 0.000 1.019 20 K CB 0.158 32.668 32.500 0.016 0.000 0.918 20 K HN 0.395 nan 8.250 nan 0.000 0.476 21 Q N 2.923 122.730 119.800 0.011 0.000 2.290 21 Q HA 0.303 4.643 4.340 -0.001 0.000 0.259 21 Q C -0.756 175.246 176.000 0.004 0.000 0.941 21 Q CA -0.408 55.398 55.803 0.006 0.000 0.912 21 Q CB 1.893 30.634 28.738 0.005 0.000 1.244 21 Q HN 0.344 nan 8.270 nan 0.000 0.441 22 K N 0.215 120.616 120.400 0.002 0.000 2.542 22 K HA 0.457 4.777 4.320 -0.001 0.000 0.259 22 K C -0.089 176.511 176.600 -0.001 0.000 0.932 22 K CA 0.127 56.414 56.287 0.000 0.000 0.820 22 K CB 1.435 33.937 32.500 0.003 0.000 1.345 22 K HN 0.677 nan 8.250 nan 0.000 0.432 23 G N 2.564 111.362 108.800 -0.003 0.000 2.195 23 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.246 23 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.246 23 G C -0.132 174.767 174.900 -0.001 0.000 0.984 23 G CA 0.263 45.363 45.100 0.000 0.000 0.633 23 G HN 0.461 nan 8.290 nan 0.000 0.525 24 I N 1.758 122.323 120.570 -0.008 0.000 2.359 24 I HA 0.520 4.690 4.170 -0.001 0.000 0.294 24 I C 0.032 176.125 176.117 -0.040 0.000 0.987 24 I CA -0.447 60.846 61.300 -0.011 0.000 1.225 24 I CB 1.933 39.928 38.000 -0.008 0.000 1.366 24 I HN -0.004 nan 8.210 nan 0.000 0.466 25 T N 4.120 118.643 114.554 -0.052 0.000 2.841 25 T HA 0.458 4.808 4.350 -0.001 0.000 0.283 25 T C -0.348 174.236 174.700 -0.194 0.000 1.000 25 T CA -0.708 61.294 62.100 -0.163 0.000 0.977 25 T CB 1.597 70.349 68.868 -0.195 0.000 0.979 25 T HN 0.705 nan 8.240 nan 0.000 0.446 26 S N 2.247 117.774 115.700 -0.288 0.000 2.568 26 S HA 0.838 5.308 4.470 -0.001 0.000 0.302 26 S C -1.563 172.833 174.600 -0.339 0.000 1.082 26 S CA -0.788 57.309 58.200 -0.172 0.000 1.009 26 S CB 1.044 64.203 63.200 -0.068 0.000 1.069 26 S HN 0.602 nan 8.310 nan 0.000 0.500 27 Y N -0.211 120.087 120.300 -0.002 0.000 2.492 27 Y HA 0.797 5.346 4.550 -0.001 0.000 0.346 27 Y C 0.143 176.042 175.900 -0.003 0.000 0.997 27 Y CA -0.754 57.344 58.100 -0.002 0.000 1.025 27 Y CB 2.340 40.799 38.460 -0.002 0.000 1.263 27 Y HN 1.169 nan 8.280 nan 0.000 0.454 28 A N 1.221 124.134 122.820 0.155 0.000 2.606 28 A HA 0.868 5.188 4.320 -0.001 0.000 0.293 28 A C -2.017 175.610 177.584 0.073 0.000 1.082 28 A CA -0.743 51.347 52.037 0.088 0.000 0.685 28 A CB 1.389 20.419 19.000 0.049 0.000 1.284 28 A HN 0.467 nan 8.150 nan 0.000 0.408 29 V N 0.773 120.719 119.914 0.053 0.000 2.628 29 V HA 0.606 4.725 4.120 -0.001 0.000 0.306 29 V C 0.846 176.970 176.094 0.050 0.000 1.045 29 V CA -0.449 61.880 62.300 0.048 0.000 0.905 29 V CB 1.952 33.797 31.823 0.037 0.000 0.997 29 V HN 1.126 nan 8.190 nan 0.000 0.436 30 S N 4.579 120.317 115.700 0.063 0.000 2.558 30 S HA 0.136 4.606 4.470 -0.001 0.000 0.288 30 S C -1.495 173.166 174.600 0.101 0.000 1.318 30 S CA -0.465 57.794 58.200 0.099 0.000 1.056 30 S CB 0.954 64.230 63.200 0.126 0.000 0.853 30 S HN 0.605 nan 8.310 nan 0.000 0.505 31 P HA -0.020 nan 4.420 nan 0.000 0.220 31 P C 0.370 177.663 177.300 -0.012 0.000 1.148 31 P CA 1.067 64.168 63.100 0.001 0.000 0.803 31 P CB -0.024 31.635 31.700 -0.068 0.000 0.782 32 Y N -0.567 119.733 120.300 -0.001 0.000 2.421 32 Y HA 0.003 4.552 4.550 -0.001 0.000 0.292 32 Y C 2.232 178.133 175.900 0.001 0.000 1.136 32 Y CA 1.017 59.118 58.100 0.000 0.000 1.255 32 Y CB -0.721 37.739 38.460 -0.001 0.000 0.991 32 Y HN -0.084 nan 8.280 nan 0.000 0.552 33 A N -0.778 122.133 122.820 0.151 0.000 2.423 33 A HA 0.171 4.491 4.320 -0.001 0.000 0.246 33 A C 0.543 178.156 177.584 0.049 0.000 1.278 33 A CA -0.242 51.847 52.037 0.086 0.000 0.903 33 A CB -0.148 18.893 19.000 0.069 0.000 0.997 33 A HN 0.289 nan 8.150 nan 0.000 0.510 34 Q N 0.031 119.852 119.800 0.036 0.000 2.215 34 Q HA 0.295 4.635 4.340 -0.001 0.000 0.256 34 Q C -0.301 175.704 176.000 0.008 0.000 0.972 34 Q CA -0.743 55.069 55.803 0.015 0.000 0.889 34 Q CB 1.512 30.251 28.738 0.003 0.000 1.281 34 Q HN 0.348 nan 8.270 nan 0.000 0.456 35 K N 3.136 123.539 120.400 0.006 0.000 2.453 35 K HA 0.004 4.324 4.320 -0.001 0.000 0.280 35 K C -1.745 174.856 176.600 0.001 0.000 1.045 35 K CA -0.932 55.359 56.287 0.008 0.000 1.059 35 K CB 0.347 32.852 32.500 0.009 0.000 0.901 35 K HN 0.287 nan 8.250 nan 0.000 0.475 36 P HA -0.130 nan 4.420 nan 0.000 0.236 36 P C -0.122 177.178 177.300 -0.000 0.000 1.360 36 P CA 0.549 63.647 63.100 -0.004 0.000 0.829 36 P CB -0.494 31.209 31.700 0.004 0.000 1.635 37 L N -1.652 119.567 121.223 -0.005 0.000 4.244 37 L HA -0.265 4.074 4.340 -0.001 0.000 0.449 37 L C 1.703 178.585 176.870 0.019 0.000 1.095 37 L CA 1.290 56.128 54.840 -0.004 0.000 0.983 37 L CB -2.324 39.725 42.059 -0.018 0.000 1.840 37 L HN 0.352 nan 8.230 nan 0.000 1.085 38 Q N -0.062 119.760 119.800 0.037 0.000 2.247 38 Q HA 0.227 4.567 4.340 -0.001 0.000 0.205 38 Q C 1.175 177.233 176.000 0.096 0.000 0.896 38 Q CA 0.607 56.453 55.803 0.071 0.000 0.950 38 Q CB 0.440 29.216 28.738 0.063 0.000 1.054 38 Q HN 0.414 nan 8.270 nan 0.000 0.482 39 G N 0.754 109.592 108.800 0.064 0.000 4.486 39 G HA2 0.311 4.271 3.960 -0.001 0.000 0.306 39 G HA3 0.311 4.271 3.960 -0.001 0.000 0.306 39 G C 0.454 175.374 174.900 0.033 0.000 1.331 39 G CA -0.329 44.813 45.100 0.070 0.000 1.113 39 G HN 0.298 nan 8.290 nan 0.000 0.594 40 I N -0.717 119.861 120.570 0.013 0.000 2.703 40 I HA 0.242 4.412 4.170 -0.001 0.000 0.259 40 I C 0.319 176.269 176.117 -0.278 0.000 1.151 40 I CA 0.361 61.554 61.300 -0.178 0.000 1.470 40 I CB 0.064 37.878 38.000 -0.309 0.000 1.112 40 I HN 0.071 nan 8.210 nan 0.000 0.437 41 F N -0.241 119.758 119.950 0.082 0.000 2.440 41 F HA 0.343 4.869 4.527 -0.001 0.000 0.328 41 F C 1.367 177.299 175.800 0.220 0.000 1.070 41 F CA -0.283 57.795 58.000 0.130 0.000 1.011 41 F CB 0.740 39.802 39.000 0.104 0.000 1.226 41 F HN -0.014 nan 8.300 nan 0.000 0.491 42 H N 0.508 119.767 119.070 0.314 0.000 4.737 42 H HA -0.276 4.280 4.556 -0.001 0.000 0.093 42 H C 0.898 176.365 175.328 0.232 0.000 0.595 42 H CA 1.949 58.133 56.048 0.227 0.000 1.158 42 H CB -1.173 28.685 29.762 0.159 0.000 0.523 42 H HN 0.753 nan 8.280 nan 0.000 0.687 43 N N -0.150 118.664 118.700 0.191 0.000 2.305 43 N HA 0.423 5.163 4.740 -0.001 0.000 0.179 43 N C 0.805 176.396 175.510 0.136 0.000 1.019 43 N CA 1.196 54.303 53.050 0.095 0.000 0.869 43 N CB 0.463 38.965 38.487 0.026 0.000 1.000 43 N HN 0.451 nan 8.380 nan 0.000 0.431 44 A N -0.258 122.589 122.820 0.046 0.000 2.897 44 A HA 0.284 4.604 4.320 -0.001 0.000 0.230 44 A C 0.621 178.105 177.584 -0.168 0.000 0.896 44 A CA -0.375 51.555 52.037 -0.177 0.000 1.114 44 A CB -0.190 18.691 19.000 -0.199 0.000 1.230 44 A HN 0.089 nan 8.150 nan 0.000 0.481 45 V N -0.222 119.733 119.914 0.069 0.000 2.649 45 V HA -0.023 4.096 4.120 -0.001 0.000 0.248 45 V C 1.828 178.043 176.094 0.202 0.000 1.054 45 V CA 2.391 64.755 62.300 0.108 0.000 1.073 45 V CB -0.625 31.399 31.823 0.336 0.000 0.699 45 V HN 0.805 nan 8.190 nan 0.000 0.463 46 F N 0.282 120.315 119.950 0.139 0.000 2.558 46 F HA 0.164 4.690 4.527 -0.001 0.000 0.298 46 F C 1.661 177.553 175.800 0.152 0.000 1.119 46 F CA 1.011 59.117 58.000 0.178 0.000 1.451 46 F CB -1.141 37.935 39.000 0.128 0.000 1.091 46 F HN 0.163 nan 8.300 nan 0.000 0.563 47 N N 0.644 119.007 118.700 -0.561 0.000 2.364 47 N HA -0.121 4.619 4.740 -0.001 0.000 0.183 47 N C 1.219 176.634 175.510 -0.158 0.000 1.022 47 N CA 0.844 53.629 53.050 -0.441 0.000 0.883 47 N CB -0.168 38.036 38.487 -0.473 0.000 0.965 47 N HN 0.348 nan 8.380 nan 0.000 0.438 48 S N -1.493 114.156 115.700 -0.085 0.000 2.625 48 S HA 0.170 4.640 4.470 -0.001 0.000 0.258 48 S C 0.587 175.234 174.600 0.079 0.000 1.256 48 S CA -0.154 57.981 58.200 -0.109 0.000 0.983 48 S CB -0.000 63.042 63.200 -0.263 0.000 1.032 48 S HN 0.342 nan 8.310 nan 0.000 0.572 49 F N -1.468 118.521 119.950 0.065 0.000 2.597 49 F HA -0.289 4.238 4.527 -0.001 0.000 0.617 49 F C 1.825 177.654 175.800 0.047 0.000 0.497 49 F CA 1.396 59.446 58.000 0.083 0.000 0.788 49 F CB -1.330 37.705 39.000 0.058 0.000 1.646 49 F HN 0.497 nan 8.300 nan 0.000 0.258 50 R N 1.080 121.685 120.500 0.176 0.000 2.096 50 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 50 R C 1.956 178.267 176.300 0.017 0.000 1.127 50 R CA 2.172 58.324 56.100 0.087 0.000 0.968 50 R CB -0.369 29.951 30.300 0.034 0.000 0.861 50 R HN 0.431 nan 8.270 nan 0.000 0.440 51 R N -0.438 120.005 120.500 -0.096 0.000 2.062 51 R HA -0.039 4.300 4.340 -0.001 0.000 0.231 51 R C 0.593 176.711 176.300 -0.302 0.000 1.136 51 R CA 1.602 57.528 56.100 -0.291 0.000 0.948 51 R CB -0.714 29.272 30.300 -0.523 0.000 0.845 51 R HN 0.212 nan 8.270 nan 0.000 0.430 52 F N 0.882 120.877 119.950 0.076 0.000 2.949 52 F HA 0.378 4.905 4.527 -0.001 0.000 0.291 52 F C 1.220 177.132 175.800 0.186 0.000 1.214 52 F CA -0.085 57.989 58.000 0.124 0.000 1.381 52 F CB 0.252 39.292 39.000 0.067 0.000 1.066 52 F HN 0.170 nan 8.300 nan 0.000 0.520 53 K N -1.406 119.189 120.400 0.326 0.000 2.562 53 K HA 0.121 4.441 4.320 -0.001 0.000 0.218 53 K C 1.174 178.038 176.600 0.440 0.000 1.374 53 K CA 0.378 56.875 56.287 0.350 0.000 0.996 53 K CB 0.487 33.097 32.500 0.183 0.000 1.127 53 K HN 0.075 nan 8.250 nan 0.000 0.603 54 S N 0.745 116.621 115.700 0.292 0.000 2.503 54 S HA 0.079 4.549 4.470 -0.001 0.000 0.215 54 S C 1.181 175.953 174.600 0.287 0.000 1.003 54 S CA 0.139 58.475 58.200 0.226 0.000 0.910 54 S CB 0.430 63.706 63.200 0.127 0.000 0.790 54 S HN 0.247 nan 8.310 nan 0.000 0.514 55 Q N 0.286 120.293 119.800 0.346 0.000 2.369 55 Q HA 0.258 4.597 4.340 -0.001 0.000 0.254 55 Q C 1.732 177.946 176.000 0.356 0.000 0.858 55 Q CA 0.162 56.209 55.803 0.406 0.000 0.961 55 Q CB -0.616 28.321 28.738 0.332 0.000 1.119 55 Q HN 0.699 nan 8.270 nan 0.000 0.538 56 F N 0.700 120.783 119.950 0.222 0.000 2.176 56 F HA -0.205 4.321 4.527 -0.001 0.000 0.301 56 F C 1.613 177.467 175.800 0.090 0.000 1.071 56 F CA 1.169 59.263 58.000 0.156 0.000 1.289 56 F CB -0.660 38.421 39.000 0.134 0.000 1.028 56 F HN -0.053 nan 8.300 nan 0.000 0.494 57 L N -1.026 119.674 121.223 -0.871 0.000 2.217 57 L HA -0.155 4.185 4.340 -0.001 0.000 0.211 57 L C 2.223 178.863 176.870 -0.383 0.000 1.107 57 L CA 1.067 55.449 54.840 -0.762 0.000 0.783 57 L CB -0.744 40.775 42.059 -0.899 0.000 0.919 57 L HN 0.221 nan 8.230 nan 0.000 0.442 58 Y N -1.338 118.893 120.300 -0.116 0.000 2.373 58 Y HA -0.130 4.420 4.550 -0.001 0.000 0.293 58 Y C 2.288 178.193 175.900 0.009 0.000 1.129 58 Y CA 0.524 58.605 58.100 -0.032 0.000 1.226 58 Y CB -0.084 38.372 38.460 -0.007 0.000 1.000 58 Y HN -0.094 nan 8.280 nan 0.000 0.549 59 V N -1.146 118.866 119.914 0.164 0.000 2.521 59 V HA -0.152 3.968 4.120 -0.001 0.000 0.239 59 V C 2.135 178.294 176.094 0.110 0.000 1.053 59 V CA 0.574 62.956 62.300 0.135 0.000 1.073 59 V CB -0.489 31.419 31.823 0.142 0.000 0.746 59 V HN 0.226 nan 8.190 nan 0.000 0.476 60 L N 0.087 121.367 121.223 0.095 0.000 2.012 60 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 60 L C 2.356 179.285 176.870 0.100 0.000 1.073 60 L CA 2.241 57.144 54.840 0.105 0.000 0.748 60 L CB -0.790 41.359 42.059 0.150 0.000 0.891 60 L HN 0.302 nan 8.230 nan 0.000 0.431 61 I N -0.049 120.550 120.570 0.047 0.000 2.142 61 I HA -0.244 3.925 4.170 -0.001 0.000 0.240 61 I C -0.273 175.932 176.117 0.147 0.000 1.078 61 I CA 1.351 62.694 61.300 0.073 0.000 1.343 61 I CB -1.576 36.426 38.000 0.003 0.000 1.046 61 I HN 0.203 nan 8.210 nan 0.000 0.405 62 P HA -0.121 nan 4.420 nan 0.000 0.217 62 P C 1.464 178.960 177.300 0.327 0.000 1.150 62 P CA 1.619 64.870 63.100 0.251 0.000 0.832 62 P CB 0.012 31.833 31.700 0.202 0.000 0.787 63 A N -0.232 122.727 122.820 0.233 0.000 1.930 63 A HA -0.051 4.268 4.320 -0.001 0.000 0.217 63 A C 2.437 180.196 177.584 0.292 0.000 1.175 63 A CA 1.984 54.163 52.037 0.237 0.000 0.627 63 A CB -1.813 17.273 19.000 0.143 0.000 0.815 63 A HN 0.269 nan 8.150 nan 0.000 0.443 64 G N 0.013 108.965 108.800 0.254 0.000 2.402 64 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.216 64 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.216 64 G C 1.523 176.665 174.900 0.402 0.000 1.162 64 G CA 1.024 46.305 45.100 0.301 0.000 0.777 64 G HN 0.458 nan 8.290 nan 0.000 0.539 65 I N -0.727 120.041 120.570 0.330 0.000 2.208 65 I HA -0.212 3.958 4.170 -0.001 0.000 0.245 65 I C 2.438 178.699 176.117 0.241 0.000 1.097 65 I CA 1.167 62.617 61.300 0.250 0.000 1.363 65 I CB -0.223 37.863 38.000 0.144 0.000 1.051 65 I HN 0.135 nan 8.210 nan 0.000 0.413 66 Y N -1.154 119.342 120.300 0.327 0.000 2.337 66 Y HA -0.221 4.328 4.550 -0.001 0.000 0.293 66 Y C 2.231 178.337 175.900 0.342 0.000 1.123 66 Y CA 1.256 59.578 58.100 0.370 0.000 1.201 66 Y CB -0.357 38.266 38.460 0.273 0.000 1.011 66 Y HN 0.199 nan 8.280 nan 0.000 0.545 67 W N -0.542 120.900 121.300 0.237 0.000 2.379 67 W HA -0.245 4.414 4.660 -0.001 0.000 0.307 67 W C 1.646 178.199 176.519 0.057 0.000 1.200 67 W CA 1.867 59.268 57.345 0.093 0.000 1.297 67 W CB -0.782 28.592 29.460 -0.142 0.000 1.140 67 W HN 0.127 nan 8.180 nan 0.000 0.507 68 Y N -1.704 118.776 120.300 0.301 0.000 2.314 68 Y HA -0.224 4.326 4.550 -0.001 0.000 0.293 68 Y C 2.245 178.200 175.900 0.093 0.000 1.129 68 Y CA 1.242 59.410 58.100 0.114 0.000 1.201 68 Y CB -1.019 37.554 38.460 0.189 0.000 0.999 68 Y HN -0.020 nan 8.280 nan 0.000 0.541 69 W N 0.586 121.932 121.300 0.076 0.000 2.358 69 W HA -0.253 4.406 4.660 -0.001 0.000 0.303 69 W C 2.305 178.838 176.519 0.022 0.000 1.208 69 W CA 1.061 58.412 57.345 0.009 0.000 1.274 69 W CB -1.034 28.383 29.460 -0.072 0.000 1.138 69 W HN 0.360 nan 8.180 nan 0.000 0.515 70 W N 1.965 123.211 121.300 -0.090 0.000 2.379 70 W HA -0.184 4.476 4.660 -0.001 0.000 0.307 70 W C 2.071 178.424 176.519 -0.276 0.000 1.200 70 W CA 1.663 58.849 57.345 -0.265 0.000 1.297 70 W CB -0.651 28.638 29.460 -0.285 0.000 1.140 70 W HN -0.252 nan 8.180 nan 0.000 0.507 71 K N 1.070 121.037 120.400 -0.722 0.000 2.103 71 K HA -0.253 4.066 4.320 -0.001 0.000 0.207 71 K C 1.775 178.115 176.600 -0.432 0.000 1.048 71 K CA 1.514 57.325 56.287 -0.793 0.000 0.930 71 K CB -0.927 31.049 32.500 -0.874 0.000 0.716 71 K HN 0.179 nan 8.250 nan 0.000 0.444 72 N N 0.384 118.962 118.700 -0.204 0.000 2.142 72 N HA -0.106 4.634 4.740 -0.001 0.000 0.186 72 N C 1.807 177.273 175.510 -0.074 0.000 1.023 72 N CA 1.559 54.567 53.050 -0.071 0.000 0.852 72 N CB -0.238 38.277 38.487 0.048 0.000 0.998 72 N HN 0.321 nan 8.380 nan 0.000 0.424 73 G N 0.123 108.853 108.800 -0.117 0.000 2.421 73 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.217 73 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.217 73 G C 1.601 176.391 174.900 -0.184 0.000 1.143 73 G CA 0.550 45.609 45.100 -0.068 0.000 0.784 73 G HN 0.395 nan 8.290 nan 0.000 0.541 74 N N 0.725 119.106 118.700 -0.533 0.000 2.188 74 N HA -0.063 4.677 4.740 -0.001 0.000 0.184 74 N C 2.082 177.442 175.510 -0.249 0.000 1.018 74 N CA 1.455 54.154 53.050 -0.585 0.000 0.858 74 N CB -0.171 37.664 38.487 -1.087 0.000 0.989 74 N HN 0.464 nan 8.380 nan 0.000 0.426 75 E N -1.322 118.772 120.200 -0.176 0.000 2.106 75 E HA -0.192 4.157 4.350 -0.001 0.000 0.192 75 E C 1.327 177.997 176.600 0.116 0.000 0.984 75 E CA 0.708 57.089 56.400 -0.032 0.000 0.806 75 E CB -0.219 29.461 29.700 -0.034 0.000 0.750 75 E HN 0.437 nan 8.360 nan 0.000 0.458 76 Y N 2.312 122.608 120.300 -0.006 0.000 2.181 76 Y HA -0.218 4.332 4.550 -0.001 0.000 0.288 76 Y C 1.973 177.953 175.900 0.133 0.000 1.146 76 Y CA 1.364 59.522 58.100 0.097 0.000 1.164 76 Y CB -0.353 38.144 38.460 0.062 0.000 0.982 76 Y HN 0.009 nan 8.280 nan 0.000 0.515 77 N N 0.433 119.151 118.700 0.029 0.000 2.120 77 N HA -0.235 4.504 4.740 -0.001 0.000 0.188 77 N C 1.952 177.503 175.510 0.068 0.000 1.024 77 N CA 1.559 54.609 53.050 0.000 0.000 0.852 77 N CB -0.262 38.227 38.487 0.003 0.000 1.003 77 N HN 0.614 nan 8.380 nan 0.000 0.424 78 E N -0.558 119.673 120.200 0.052 0.000 2.077 78 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 78 E C 1.915 178.571 176.600 0.093 0.000 0.989 78 E CA 0.927 57.369 56.400 0.069 0.000 0.800 78 E CB -0.213 29.516 29.700 0.049 0.000 0.746 78 E HN 0.355 nan 8.360 nan 0.000 0.452 79 F N 1.307 121.242 119.950 -0.025 0.000 2.075 79 F HA -0.151 4.376 4.527 -0.001 0.000 0.297 79 F C 1.878 177.611 175.800 -0.112 0.000 1.113 79 F CA 1.347 59.323 58.000 -0.040 0.000 1.218 79 F CB -0.526 38.475 39.000 0.002 0.000 0.984 79 F HN -0.021 nan 8.300 nan 0.000 0.472 80 L N -0.945 119.930 121.223 -0.580 0.000 2.197 80 L HA -0.280 4.060 4.340 -0.001 0.000 0.215 80 L C 1.598 178.019 176.870 -0.748 0.000 1.095 80 L CA 1.450 55.816 54.840 -0.791 0.000 0.764 80 L CB -0.782 40.848 42.059 -0.715 0.000 0.897 80 L HN 0.241 nan 8.230 nan 0.000 0.436 81 Y N -1.017 119.100 120.300 -0.305 0.000 2.524 81 Y HA 0.107 4.657 4.550 -0.001 0.000 0.266 81 Y C 1.416 177.219 175.900 -0.163 0.000 1.180 81 Y CA -0.499 57.480 58.100 -0.200 0.000 1.244 81 Y CB 0.232 38.610 38.460 -0.138 0.000 1.125 81 Y HN 0.090 nan 8.280 nan 0.000 0.524 82 S N -1.412 114.206 115.700 -0.136 0.000 2.722 82 S HA 0.287 4.757 4.470 -0.001 0.000 0.292 82 S C 1.085 175.606 174.600 -0.133 0.000 1.135 82 S CA -0.915 57.237 58.200 -0.079 0.000 1.003 82 S CB 1.913 65.100 63.200 -0.022 0.000 1.067 82 S HN 0.190 nan 8.310 nan 0.000 0.546 83 K N 0.549 120.909 120.400 -0.066 0.000 2.074 83 K HA -0.173 4.147 4.320 -0.001 0.000 0.209 83 K C 2.345 178.896 176.600 -0.082 0.000 1.048 83 K CA 1.589 57.838 56.287 -0.064 0.000 0.926 83 K CB -0.796 31.690 32.500 -0.023 0.000 0.713 83 K HN 0.760 nan 8.250 nan 0.000 0.444 84 A N 0.666 123.460 122.820 -0.042 0.000 1.933 84 A HA -0.100 4.219 4.320 -0.001 0.000 0.218 84 A C 2.251 179.756 177.584 -0.130 0.000 1.175 84 A CA 1.953 54.006 52.037 0.028 0.000 0.628 84 A CB -0.735 18.391 19.000 0.209 0.000 0.814 84 A HN 0.462 nan 8.150 nan 0.000 0.444 85 G N -0.176 108.282 108.800 -0.569 0.000 2.777 85 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.211 85 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.211 85 G C 1.476 176.007 174.900 -0.615 0.000 1.149 85 G CA 0.558 44.957 45.100 -1.169 0.000 0.785 85 G HN 0.749 nan 8.290 nan 0.000 0.536 86 R N 0.637 120.907 120.500 -0.383 0.000 2.211 86 R HA -0.036 4.304 4.340 -0.001 0.000 0.240 86 R C 1.895 178.070 176.300 -0.208 0.000 1.144 86 R CA 1.603 57.533 56.100 -0.284 0.000 0.992 86 R CB -0.432 29.756 30.300 -0.187 0.000 0.869 86 R HN 0.444 nan 8.270 nan 0.000 0.462 87 E N 1.176 121.279 120.200 -0.160 0.000 2.015 87 E HA -0.241 4.109 4.350 -0.001 0.000 0.191 87 E C 1.897 178.449 176.600 -0.080 0.000 0.991 87 E CA 1.428 57.778 56.400 -0.083 0.000 0.802 87 E CB -0.010 29.676 29.700 -0.023 0.000 0.759 87 E HN 0.560 nan 8.360 nan 0.000 0.447 88 E N 0.298 120.447 120.200 -0.084 0.000 2.152 88 E HA -0.147 4.202 4.350 -0.001 0.000 0.192 88 E C 2.226 178.753 176.600 -0.121 0.000 0.983 88 E CA 0.241 56.621 56.400 -0.033 0.000 0.818 88 E CB 0.001 29.767 29.700 0.110 0.000 0.758 88 E HN 0.263 nan 8.360 nan 0.000 0.467 89 L N 1.489 122.552 121.223 -0.267 0.000 2.012 89 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 89 L C 1.737 178.480 176.870 -0.211 0.000 1.073 89 L CA 2.002 56.640 54.840 -0.338 0.000 0.748 89 L CB -0.693 41.052 42.059 -0.524 0.000 0.891 89 L HN 0.221 nan 8.230 nan 0.000 0.431 90 E N -0.616 119.486 120.200 -0.164 0.000 2.160 90 E HA -0.273 4.077 4.350 -0.001 0.000 0.195 90 E C 2.213 178.775 176.600 -0.063 0.000 0.991 90 E CA 1.196 57.535 56.400 -0.102 0.000 0.810 90 E CB -0.066 29.585 29.700 -0.082 0.000 0.742 90 E HN 0.467 nan 8.360 nan 0.000 0.466 91 R N 0.960 121.430 120.500 -0.050 0.000 2.057 91 R HA -0.109 4.230 4.340 -0.001 0.000 0.229 91 R C 2.533 178.831 176.300 -0.003 0.000 1.136 91 R CA 1.517 57.607 56.100 -0.016 0.000 0.952 91 R CB -0.141 30.160 30.300 0.003 0.000 0.848 91 R HN 0.196 nan 8.270 nan 0.000 0.430 92 V N 0.067 119.981 119.914 -0.000 0.000 2.548 92 V HA -0.116 4.003 4.120 -0.001 0.000 0.249 92 V C 1.895 177.995 176.094 0.011 0.000 1.055 92 V CA 1.692 64.010 62.300 0.029 0.000 1.065 92 V CB -0.898 30.971 31.823 0.077 0.000 0.681 92 V HN 0.296 nan 8.190 nan 0.000 0.462 93 N N 1.388 120.070 118.700 -0.029 0.000 2.046 93 N HA -0.067 4.673 4.740 -0.001 0.000 0.190 93 N C 0.770 176.280 175.510 -0.000 0.000 1.085 93 N CA 1.826 54.863 53.050 -0.022 0.000 0.876 93 N CB -0.721 37.732 38.487 -0.056 0.000 1.052 93 N HN 0.389 nan 8.380 nan 0.000 0.432 94 V N 0.000 119.909 119.914 -0.008 0.000 2.409 94 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 94 V CA 0.000 62.300 62.300 0.001 0.000 1.235 94 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 94 V HN 0.000 nan 8.190 nan 0.000 0.556