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 1s7u_1_E DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.201 176.117 0.141 0.000 1.063 1 I CA 0.000 61.332 61.300 0.054 0.000 1.566 1 I CB 0.000 38.041 38.000 0.068 0.000 1.214 2 Q N 3.984 123.885 119.800 0.168 0.000 2.337 2 Q HA 0.271 4.611 4.340 0.000 0.000 0.270 2 Q C -0.689 175.443 176.000 0.220 0.000 1.002 2 Q CA 0.443 56.393 55.803 0.245 0.000 0.888 2 Q CB 0.893 29.748 28.738 0.195 0.000 1.222 2 Q HN 0.187 nan 8.270 nan 0.000 0.400 3 K N 1.823 122.398 120.400 0.291 0.000 2.323 3 K HA 0.257 4.577 4.320 0.000 0.000 0.259 3 K C -0.282 176.425 176.600 0.177 0.000 0.947 3 K CA -0.445 55.966 56.287 0.206 0.000 0.819 3 K CB 1.837 34.461 32.500 0.206 0.000 1.109 3 K HN 0.612 nan 8.250 nan 0.000 0.429 4 T N 1.578 116.200 114.554 0.113 0.000 2.869 4 T HA 0.308 4.658 4.350 0.000 0.000 0.295 4 T C -2.284 172.427 174.700 0.020 0.000 0.987 4 T CA -1.779 60.354 62.100 0.055 0.000 1.109 4 T CB 0.620 69.529 68.868 0.067 0.000 0.932 4 T HN 0.239 nan 8.240 nan 0.000 0.518 5 P HA 0.143 nan 4.420 nan 0.000 0.267 5 P C -0.620 176.689 177.300 0.015 0.000 1.205 5 P CA -0.199 62.898 63.100 -0.005 0.000 0.765 5 P CB 0.479 32.066 31.700 -0.188 0.000 0.828 6 Q N 2.607 122.431 119.800 0.041 0.000 2.243 6 Q HA 0.498 4.839 4.340 0.000 0.000 0.252 6 Q C 0.025 176.034 176.000 0.015 0.000 0.909 6 Q CA -0.323 55.492 55.803 0.020 0.000 0.922 6 Q CB 1.384 30.127 28.738 0.008 0.000 1.215 6 Q HN 0.476 nan 8.270 nan 0.000 0.427 7 I N 1.754 122.344 120.570 0.033 0.000 2.466 7 I HA 0.288 4.458 4.170 0.000 0.000 0.289 7 I C -0.259 175.929 176.117 0.119 0.000 1.026 7 I CA -0.534 60.801 61.300 0.060 0.000 1.078 7 I CB 1.870 39.889 38.000 0.031 0.000 1.249 7 I HN 0.275 nan 8.210 nan 0.000 0.429 8 Q N 4.925 124.853 119.800 0.215 0.000 2.340 8 Q HA 0.661 5.001 4.340 0.000 0.000 0.268 8 Q C -1.369 174.873 176.000 0.403 0.000 1.031 8 Q CA -0.861 55.133 55.803 0.319 0.000 0.804 8 Q CB 3.560 32.517 28.738 0.364 0.000 1.286 8 Q HN 0.400 nan 8.270 nan 0.000 0.448 9 V N 3.723 123.852 119.914 0.359 0.000 2.448 9 V HA 0.635 4.755 4.120 0.000 0.000 0.295 9 V C -1.083 175.263 176.094 0.421 0.000 1.025 9 V CA -0.649 61.790 62.300 0.231 0.000 0.859 9 V CB 0.566 32.494 31.823 0.175 0.000 0.988 9 V HN 0.761 nan 8.190 nan 0.000 0.431 10 Y N 1.517 121.866 120.300 0.081 0.000 2.702 10 Y HA 0.703 5.253 4.550 0.000 0.000 0.336 10 Y C -0.408 175.435 175.900 -0.095 0.000 1.203 10 Y CA -1.205 56.985 58.100 0.149 0.000 1.072 10 Y CB 0.861 39.410 38.460 0.148 0.000 1.327 10 Y HN 0.575 nan 8.280 nan 0.000 0.456 11 S N 1.327 117.096 115.700 0.115 0.000 2.617 11 S HA 0.445 4.915 4.470 0.000 0.000 0.283 11 S C 0.756 175.388 174.600 0.053 0.000 1.189 11 S CA -0.452 57.725 58.200 -0.039 0.000 1.036 11 S CB 2.108 65.407 63.200 0.165 0.000 1.014 11 S HN 1.048 nan 8.310 nan 0.000 0.522 12 R N 0.711 121.140 120.500 -0.119 0.000 2.075 12 R HA -0.030 4.310 4.340 0.000 0.000 0.232 12 R C 0.117 176.241 176.300 -0.294 0.000 1.126 12 R CA 1.088 57.034 56.100 -0.257 0.000 0.963 12 R CB -0.182 29.819 30.300 -0.498 0.000 0.858 12 R HN 0.783 nan 8.270 nan 0.000 0.435 13 H N -0.349 118.765 119.070 0.074 0.000 2.595 13 H HA 0.332 4.889 4.556 0.000 0.000 0.346 13 H C -2.312 173.080 175.328 0.106 0.000 1.181 13 H CA -2.997 53.092 56.048 0.068 0.000 1.242 13 H CB 0.905 30.688 29.762 0.035 0.000 1.652 13 H HN 0.001 nan 8.280 nan 0.000 0.548 14 P HA -0.004 nan 4.420 nan 0.000 0.260 14 P C -2.236 175.175 177.300 0.184 0.000 1.185 14 P CA -0.598 62.608 63.100 0.177 0.000 0.763 14 P CB -0.322 31.450 31.700 0.121 0.000 0.776 15 P HA 0.124 nan 4.420 nan 0.000 0.269 15 P C -0.515 176.879 177.300 0.156 0.000 1.209 15 P CA 0.390 63.650 63.100 0.266 0.000 0.776 15 P CB 0.880 32.869 31.700 0.482 0.000 0.876 16 E N 1.468 121.731 120.200 0.105 0.000 2.415 16 E HA 0.151 4.501 4.350 0.000 0.000 0.302 16 E C -0.977 175.638 176.600 0.025 0.000 0.907 16 E CA -0.637 55.796 56.400 0.055 0.000 0.798 16 E CB 0.810 30.528 29.700 0.029 0.000 1.315 16 E HN 0.304 nan 8.360 nan 0.000 0.396 17 N N 1.674 120.398 118.700 0.041 0.000 2.447 17 N HA 0.174 4.914 4.740 0.000 0.000 0.263 17 N C 0.887 176.398 175.510 0.002 0.000 1.226 17 N CA 1.641 54.710 53.050 0.032 0.000 0.906 17 N CB 1.257 39.774 38.487 0.050 0.000 1.060 17 N HN 0.885 nan 8.380 nan 0.000 0.468 18 G N 1.425 110.214 108.800 -0.020 0.000 2.213 18 G HA2 -0.272 3.689 3.960 0.000 0.000 0.236 18 G HA3 -0.272 3.689 3.960 0.000 0.000 0.236 18 G C 0.235 175.105 174.900 -0.051 0.000 0.991 18 G CA 0.107 45.191 45.100 -0.026 0.000 0.629 18 G HN 0.607 nan 8.290 nan 0.000 0.517 19 K N 1.710 122.065 120.400 -0.074 0.000 2.263 19 K HA 0.568 4.888 4.320 0.000 0.000 0.272 19 K C -2.448 174.071 176.600 -0.135 0.000 1.033 19 K CA -2.265 53.974 56.287 -0.080 0.000 0.884 19 K CB 1.414 33.880 32.500 -0.056 0.000 1.107 19 K HN -0.029 nan 8.250 nan 0.000 0.460 20 P HA -0.049 nan 4.420 nan 0.000 0.263 20 P C -0.988 176.258 177.300 -0.090 0.000 1.175 20 P CA 0.236 63.270 63.100 -0.111 0.000 0.761 20 P CB 0.499 32.170 31.700 -0.049 0.000 0.794 21 N N 2.128 120.757 118.700 -0.118 0.000 3.243 21 N HA 0.478 5.218 4.740 0.000 0.000 0.280 21 N C -1.787 173.814 175.510 0.151 0.000 1.545 21 N CA -0.476 52.573 53.050 -0.001 0.000 0.854 21 N CB 1.399 39.780 38.487 -0.178 0.000 1.612 21 N HN 0.066 nan 8.380 nan 0.000 0.577 22 I N 2.083 122.771 120.570 0.197 0.000 2.499 22 I HA 0.339 4.509 4.170 0.000 0.000 0.288 22 I C -0.813 175.245 176.117 -0.098 0.000 1.048 22 I CA -0.700 60.657 61.300 0.095 0.000 1.062 22 I CB 1.923 39.886 38.000 -0.061 0.000 1.238 22 I HN 0.400 nan 8.210 nan 0.000 0.426 23 L N 7.515 128.449 121.223 -0.483 0.000 2.307 23 L HA 0.500 4.840 4.340 0.000 0.000 0.282 23 L C -0.453 176.062 176.870 -0.592 0.000 1.051 23 L CA 0.045 54.293 54.840 -0.987 0.000 0.804 23 L CB 0.877 41.851 42.059 -1.808 0.000 1.197 23 L HN 0.449 nan 8.230 nan 0.000 0.431 24 N N 3.035 121.329 118.700 -0.677 0.000 2.361 24 N HA 0.412 5.152 4.740 0.000 0.000 0.302 24 N C -1.457 173.754 175.510 -0.499 0.000 1.074 24 N CA -0.329 52.352 53.050 -0.615 0.000 0.850 24 N CB 1.879 39.732 38.487 -1.056 0.000 1.228 24 N HN 0.631 nan 8.380 nan 0.000 0.491 25 c N 3.913 122.385 118.600 -0.214 0.000 2.534 25 c HA 0.369 4.939 4.570 0.000 0.000 0.309 25 c C -1.029 173.144 174.090 0.138 0.000 1.072 25 c CA -0.759 55.542 56.329 -0.046 0.000 1.441 25 c CB -1.549 40.931 42.510 -0.049 0.000 1.906 25 c HN 0.625 nan 8.230 nan 0.000 0.429 26 Y N 5.511 125.873 120.300 0.102 0.000 2.383 26 Y HA 0.609 5.159 4.550 0.000 0.000 0.344 26 Y C -0.416 175.601 175.900 0.195 0.000 0.986 26 Y CA -0.406 57.816 58.100 0.203 0.000 1.175 26 Y CB 1.051 39.720 38.460 0.348 0.000 1.152 26 Y HN 0.505 nan 8.280 nan 0.000 0.511 27 V N 6.800 126.753 119.914 0.066 0.000 2.378 27 V HA 0.493 4.613 4.120 0.000 0.000 0.288 27 V C -0.050 176.131 176.094 0.145 0.000 1.016 27 V CA -0.454 61.886 62.300 0.068 0.000 0.840 27 V CB 1.194 33.068 31.823 0.086 0.000 0.994 27 V HN 0.864 nan 8.190 nan 0.000 0.431 28 T N 0.973 115.541 114.554 0.024 0.000 2.888 28 T HA 0.565 4.915 4.350 0.000 0.000 0.288 28 T C -0.218 174.545 174.700 0.105 0.000 1.063 28 T CA -0.579 61.514 62.100 -0.011 0.000 1.010 28 T CB 1.937 70.622 68.868 -0.305 0.000 1.214 28 T HN 0.440 nan 8.240 nan 0.000 0.533 29 Q N -0.415 119.383 119.800 -0.005 0.000 2.487 29 Q HA -0.140 4.200 4.340 0.000 0.000 0.279 29 Q C -0.553 175.516 176.000 0.114 0.000 1.228 29 Q CA 0.738 56.557 55.803 0.027 0.000 0.873 29 Q CB -2.575 26.180 28.738 0.029 0.000 1.260 29 Q HN 0.817 nan 8.270 nan 0.000 0.471 30 F N -1.654 118.357 119.950 0.101 0.000 2.541 30 F HA 0.849 5.376 4.527 0.000 0.000 0.331 30 F C -0.009 175.969 175.800 0.297 0.000 1.057 30 F CA -1.368 56.650 58.000 0.031 0.000 0.975 30 F CB 1.553 40.370 39.000 -0.304 0.000 1.246 30 F HN 0.062 nan 8.300 nan 0.000 0.484 31 H N 0.524 119.876 119.070 0.470 0.000 3.151 31 H HA 0.363 4.919 4.556 0.000 0.000 0.333 31 H C -3.140 172.472 175.328 0.472 0.000 1.093 31 H CA -1.392 54.928 56.048 0.454 0.000 1.342 31 H CB 2.467 32.415 29.762 0.309 0.000 1.983 31 H HN 0.499 nan 8.280 nan 0.000 0.503 32 P HA 0.144 nan 4.420 nan 0.000 0.275 32 P C -2.273 174.968 177.300 -0.098 0.000 1.266 32 P CA -1.381 61.377 63.100 -0.570 0.000 0.793 32 P CB 0.625 32.095 31.700 -0.383 0.000 1.074 33 P HA -0.106 nan 4.420 nan 0.000 0.229 33 P C 0.713 178.027 177.300 0.024 0.000 1.160 33 P CA 1.191 64.041 63.100 -0.417 0.000 0.777 33 P CB -0.378 30.597 31.700 -1.208 0.000 0.814 34 H N 0.924 119.928 119.070 -0.111 0.000 2.929 34 H HA 0.296 4.852 4.556 0.000 0.000 0.317 34 H C -0.427 174.863 175.328 -0.063 0.000 1.031 34 H CA 0.472 56.466 56.048 -0.091 0.000 1.466 34 H CB 0.028 29.709 29.762 -0.136 0.000 1.482 34 H HN 0.024 nan 8.280 nan 0.000 0.561 35 I N 4.126 124.380 120.570 -0.527 0.000 2.908 35 I HA 0.178 4.348 4.170 0.000 0.000 0.300 35 I C -1.425 174.445 176.117 -0.411 0.000 1.385 35 I CA -0.569 60.500 61.300 -0.385 0.000 1.004 35 I CB 2.358 40.081 38.000 -0.462 0.000 1.309 35 I HN 0.615 nan 8.210 nan 0.000 0.449 36 E N 6.605 126.636 120.200 -0.281 0.000 2.191 36 E HA 0.576 4.927 4.350 0.000 0.000 0.263 36 E C -1.418 175.091 176.600 -0.151 0.000 0.881 36 E CA -0.555 55.725 56.400 -0.199 0.000 0.757 36 E CB 2.525 32.138 29.700 -0.145 0.000 1.147 36 E HN 0.357 nan 8.360 nan 0.000 0.414 37 I N 2.672 123.167 120.570 -0.125 0.000 2.466 37 I HA 0.256 4.426 4.170 0.000 0.000 0.289 37 I C -0.425 175.645 176.117 -0.078 0.000 1.026 37 I CA -0.547 60.693 61.300 -0.100 0.000 1.078 37 I CB 1.779 39.725 38.000 -0.089 0.000 1.249 37 I HN 0.309 nan 8.210 nan 0.000 0.429 38 Q N 6.414 126.173 119.800 -0.069 0.000 2.375 38 Q HA 0.655 4.995 4.340 0.000 0.000 0.271 38 Q C -1.197 174.771 176.000 -0.053 0.000 1.074 38 Q CA -0.845 54.924 55.803 -0.057 0.000 0.808 38 Q CB 3.368 32.076 28.738 -0.049 0.000 1.327 38 Q HN 0.542 nan 8.270 nan 0.000 0.441 39 M N 2.949 122.522 119.600 -0.046 0.000 2.404 39 M HA 0.539 5.019 4.480 0.000 0.000 0.338 39 M C -0.971 175.328 176.300 -0.002 0.000 1.150 39 M CA -0.632 54.648 55.300 -0.032 0.000 1.016 39 M CB 1.215 33.783 32.600 -0.053 0.000 1.672 39 M HN 0.371 nan 8.290 nan 0.000 0.448 40 L N 2.232 123.468 121.223 0.022 0.000 2.354 40 L HA 0.622 4.962 4.340 0.000 0.000 0.269 40 L C -0.457 176.423 176.870 0.017 0.000 1.005 40 L CA -0.676 54.174 54.840 0.017 0.000 0.819 40 L CB 2.168 44.229 42.059 0.004 0.000 1.311 40 L HN 0.622 nan 8.230 nan 0.000 0.423 41 K N 2.641 123.007 120.400 -0.057 0.000 2.502 41 K HA 0.314 4.634 4.320 0.000 0.000 0.254 41 K C -0.584 175.912 176.600 -0.173 0.000 0.947 41 K CA -0.498 55.628 56.287 -0.268 0.000 0.834 41 K CB 0.799 33.158 32.500 -0.235 0.000 1.112 41 K HN 0.673 nan 8.250 nan 0.000 0.427 42 N N 3.104 121.697 118.700 -0.178 0.000 2.716 42 N HA -0.220 4.520 4.740 0.000 0.000 0.250 42 N C 0.493 175.988 175.510 -0.025 0.000 1.033 42 N CA 1.524 54.529 53.050 -0.076 0.000 0.727 42 N CB -1.239 37.202 38.487 -0.076 0.000 0.950 42 N HN 1.121 nan 8.380 nan 0.000 0.541 43 G N -1.205 107.594 108.800 -0.002 0.000 2.162 43 G HA2 -0.362 3.598 3.960 0.000 0.000 0.260 43 G HA3 -0.362 3.598 3.960 0.000 0.000 0.260 43 G C 0.028 174.929 174.900 0.002 0.000 0.976 43 G CA 0.856 45.966 45.100 0.017 0.000 0.655 43 G HN 0.561 nan 8.290 nan 0.000 0.533 44 K N 0.578 120.971 120.400 -0.011 0.000 2.235 44 K HA 0.432 4.752 4.320 0.000 0.000 0.266 44 K C 0.545 177.141 176.600 -0.006 0.000 0.980 44 K CA -0.792 55.491 56.287 -0.008 0.000 0.849 44 K CB 0.803 33.298 32.500 -0.009 0.000 1.098 44 K HN 0.126 nan 8.250 nan 0.000 0.445 45 K N 3.659 124.056 120.400 -0.005 0.000 2.504 45 K HA -0.039 4.281 4.320 0.000 0.000 0.278 45 K C -0.372 176.229 176.600 0.002 0.000 1.025 45 K CA 0.347 56.631 56.287 -0.006 0.000 1.093 45 K CB 0.229 32.722 32.500 -0.010 0.000 0.873 45 K HN 0.491 nan 8.250 nan 0.000 0.483 46 I N 8.412 128.986 120.570 0.008 0.000 2.396 46 I HA 0.043 4.213 4.170 0.000 0.000 0.289 46 I C -0.989 175.128 176.117 0.000 0.000 1.056 46 I CA -1.724 59.588 61.300 0.020 0.000 1.365 46 I CB 1.188 39.212 38.000 0.041 0.000 1.407 46 I HN 0.661 nan 8.210 nan 0.000 0.509 47 P HA -0.182 nan 4.420 nan 0.000 0.213 47 P C 0.366 177.655 177.300 -0.019 0.000 1.170 47 P CA 1.305 64.401 63.100 -0.007 0.000 0.898 47 P CB 0.185 31.884 31.700 -0.001 0.000 0.787 48 K N 0.881 121.269 120.400 -0.020 0.000 2.299 48 K HA 0.381 4.701 4.320 0.000 0.000 0.268 48 K C -1.415 175.146 176.600 -0.066 0.000 1.075 48 K CA -0.564 55.701 56.287 -0.037 0.000 0.936 48 K CB 0.079 32.562 32.500 -0.027 0.000 1.228 48 K HN -0.221 nan 8.250 nan 0.000 0.454 49 V N 5.047 124.908 119.914 -0.089 0.000 2.407 49 V HA 0.267 4.387 4.120 0.000 0.000 0.291 49 V C -0.384 175.599 176.094 -0.185 0.000 1.018 49 V CA -0.967 61.252 62.300 -0.136 0.000 0.842 49 V CB 1.438 33.199 31.823 -0.102 0.000 0.996 49 V HN 0.681 nan 8.190 nan 0.000 0.426 50 E N 4.219 124.217 120.200 -0.337 0.000 2.360 50 E HA 0.315 4.665 4.350 0.000 0.000 0.269 50 E C -0.513 175.923 176.600 -0.272 0.000 1.022 50 E CA -0.196 55.968 56.400 -0.392 0.000 0.887 50 E CB 1.434 30.638 29.700 -0.827 0.000 0.990 50 E HN 0.513 nan 8.360 nan 0.000 0.426 51 M N 2.173 121.700 119.600 -0.121 0.000 2.151 51 M HA 0.125 4.605 4.480 0.000 0.000 0.290 51 M C -0.494 175.813 176.300 0.012 0.000 0.965 51 M CA -0.375 54.902 55.300 -0.038 0.000 0.930 51 M CB 1.504 34.081 32.600 -0.038 0.000 1.560 51 M HN 0.425 nan 8.290 nan 0.000 0.438 52 S N 2.576 118.312 115.700 0.060 0.000 2.589 52 S HA 0.327 4.797 4.470 0.000 0.000 0.265 52 S C -0.206 174.420 174.600 0.042 0.000 1.342 52 S CA -0.584 57.657 58.200 0.068 0.000 1.005 52 S CB 0.438 63.699 63.200 0.103 0.000 0.909 52 S HN 0.713 nan 8.310 nan 0.000 0.555 53 D N 1.285 121.702 120.400 0.028 0.000 2.339 53 D HA 0.076 4.716 4.640 0.000 0.000 0.245 53 D C 0.378 176.680 176.300 0.003 0.000 1.115 53 D CA -0.110 53.901 54.000 0.019 0.000 0.917 53 D CB 0.659 41.469 40.800 0.017 0.000 1.192 53 D HN 0.713 nan 8.370 nan 0.000 0.428 54 M N 1.626 121.245 119.600 0.032 0.000 2.286 54 M HA -0.047 4.433 4.480 0.000 0.000 0.365 54 M C -0.956 175.354 176.300 0.017 0.000 1.443 54 M CA 0.848 56.187 55.300 0.065 0.000 0.951 54 M CB 0.051 32.720 32.600 0.115 0.000 1.961 54 M HN 0.142 nan 8.290 nan 0.000 0.468 55 S N 5.244 120.861 115.700 -0.138 0.000 2.632 55 S HA 0.892 5.362 4.470 0.000 0.000 0.289 55 S C -1.051 173.406 174.600 -0.237 0.000 1.115 55 S CA -0.762 57.253 58.200 -0.308 0.000 0.889 55 S CB 1.774 64.564 63.200 -0.683 0.000 1.116 55 S HN 0.723 nan 8.310 nan 0.000 0.486 56 F N -0.985 118.822 119.950 -0.240 0.000 2.613 56 F HA 0.873 5.400 4.527 0.000 0.000 0.314 56 F C -0.326 175.492 175.800 0.030 0.000 1.075 56 F CA -0.848 56.998 58.000 -0.256 0.000 0.945 56 F CB 0.772 39.279 39.000 -0.821 0.000 1.310 56 F HN 0.422 nan 8.300 nan 0.000 0.467 57 S N 0.725 116.563 115.700 0.231 0.000 2.681 57 S HA 0.237 4.707 4.470 0.000 0.000 0.270 57 S C 0.990 175.573 174.600 -0.028 0.000 1.209 57 S CA -0.505 57.724 58.200 0.049 0.000 0.988 57 S CB 1.332 64.514 63.200 -0.030 0.000 1.006 57 S HN 0.832 nan 8.310 nan 0.000 0.558 58 K N 0.699 121.003 120.400 -0.161 0.000 2.360 58 K HA -0.122 4.198 4.320 0.000 0.000 0.201 58 K C 0.419 176.754 176.600 -0.442 0.000 1.046 58 K CA 1.622 57.728 56.287 -0.302 0.000 0.945 58 K CB -0.393 31.961 32.500 -0.243 0.000 0.750 58 K HN 0.574 nan 8.250 nan 0.000 0.464 59 D N -0.666 119.576 120.400 -0.265 0.000 2.324 59 D HA -0.120 4.520 4.640 0.000 0.000 0.235 59 D C -0.212 176.026 176.300 -0.103 0.000 1.095 59 D CA -0.119 53.746 54.000 -0.225 0.000 0.871 59 D CB -0.583 40.168 40.800 -0.081 0.000 0.906 59 D HN 0.580 nan 8.370 nan 0.000 0.522 60 W N -0.333 120.957 121.300 -0.017 0.000 1.446 60 W HA -0.307 4.353 4.660 0.000 0.000 0.238 60 W C 0.564 176.882 176.519 -0.335 0.000 0.976 60 W CA 0.503 57.719 57.345 -0.213 0.000 0.404 60 W CB -2.199 27.118 29.460 -0.239 0.000 1.980 60 W HN 0.227 nan 8.180 nan 0.000 1.274 61 S N 0.900 116.607 115.700 0.011 0.000 2.580 61 S HA 0.635 5.105 4.470 0.000 0.000 0.274 61 S C -0.277 174.223 174.600 -0.165 0.000 1.329 61 S CA -0.614 57.572 58.200 -0.023 0.000 1.036 61 S CB 0.874 64.092 63.200 0.029 0.000 0.919 61 S HN 0.080 nan 8.310 nan 0.000 0.515 62 F N 1.641 121.460 119.950 -0.218 0.000 2.378 62 F HA 0.627 5.154 4.527 0.000 0.000 0.325 62 F C 0.106 175.475 175.800 -0.719 0.000 1.097 62 F CA -0.576 57.157 58.000 -0.446 0.000 1.079 62 F CB 1.112 39.720 39.000 -0.655 0.000 1.240 62 F HN 0.789 nan 8.300 nan 0.000 0.519 63 Y N -0.321 119.824 120.300 -0.258 0.000 2.581 63 Y HA 0.805 5.355 4.550 0.000 0.000 0.337 63 Y C -1.862 174.153 175.900 0.192 0.000 1.108 63 Y CA -1.763 56.306 58.100 -0.051 0.000 1.033 63 Y CB 1.207 39.630 38.460 -0.063 0.000 1.318 63 Y HN 0.455 nan 8.280 nan 0.000 0.459 64 I N 3.285 124.092 120.570 0.394 0.000 2.752 64 I HA 0.318 4.488 4.170 0.000 0.000 0.295 64 I C -1.793 174.550 176.117 0.377 0.000 1.219 64 I CA -0.892 60.588 61.300 0.300 0.000 1.030 64 I CB 2.572 40.730 38.000 0.264 0.000 1.259 64 I HN 0.706 nan 8.210 nan 0.000 0.423 65 L N 5.873 127.295 121.223 0.332 0.000 2.298 65 L HA 0.736 5.076 4.340 0.000 0.000 0.284 65 L C -0.139 176.840 176.870 0.182 0.000 1.013 65 L CA -0.033 54.993 54.840 0.310 0.000 0.824 65 L CB 1.194 43.418 42.059 0.275 0.000 1.221 65 L HN 0.655 nan 8.230 nan 0.000 0.418 66 A N 5.221 128.112 122.820 0.119 0.000 2.306 66 A HA 0.742 5.062 4.320 0.000 0.000 0.314 66 A C -0.769 176.833 177.584 0.029 0.000 1.164 66 A CA -0.312 51.743 52.037 0.030 0.000 0.822 66 A CB 0.334 19.324 19.000 -0.018 0.000 1.130 66 A HN 0.939 nan 8.150 nan 0.000 0.496 67 H N -0.426 118.586 119.070 -0.097 0.000 3.017 67 H HA 0.822 5.378 4.556 0.000 0.000 0.346 67 H C -1.605 173.647 175.328 -0.126 0.000 1.286 67 H CA -0.103 55.852 56.048 -0.154 0.000 1.120 67 H CB 1.607 31.276 29.762 -0.155 0.000 1.860 67 H HN 0.742 nan 8.280 nan 0.000 0.542 68 T N 0.391 114.917 114.554 -0.047 0.000 2.885 68 T HA 0.160 4.510 4.350 0.000 0.000 0.322 68 T C -1.416 173.302 174.700 0.031 0.000 1.387 68 T CA -0.742 61.322 62.100 -0.060 0.000 1.041 68 T CB 1.664 70.475 68.868 -0.094 0.000 1.287 68 T HN 0.626 nan 8.240 nan 0.000 0.491 69 E N 2.600 122.843 120.200 0.070 0.000 2.376 69 E HA 0.410 4.760 4.350 0.000 0.000 0.266 69 E C -0.621 176.085 176.600 0.177 0.000 1.009 69 E CA 0.175 56.644 56.400 0.114 0.000 0.902 69 E CB 0.447 30.193 29.700 0.076 0.000 0.972 69 E HN 0.482 nan 8.360 nan 0.000 0.439 70 F N -1.014 118.856 119.950 -0.134 0.000 2.641 70 F HA 0.408 4.935 4.527 0.000 0.000 0.308 70 F C -1.151 174.562 175.800 -0.145 0.000 1.105 70 F CA -1.196 56.697 58.000 -0.179 0.000 0.964 70 F CB 1.344 40.077 39.000 -0.446 0.000 1.294 70 F HN -0.006 nan 8.300 nan 0.000 0.442 71 T N 5.424 119.749 114.554 -0.381 0.000 2.821 71 T HA 0.469 4.819 4.350 0.000 0.000 0.307 71 T C -2.691 171.764 174.700 -0.409 0.000 1.034 71 T CA -1.114 60.724 62.100 -0.436 0.000 0.953 71 T CB 1.156 69.934 68.868 -0.150 0.000 0.968 71 T HN 0.462 nan 8.240 nan 0.000 0.462 72 P HA 0.350 nan 4.420 nan 0.000 0.272 72 P C -0.307 177.051 177.300 0.096 0.000 1.230 72 P CA -0.248 62.791 63.100 -0.102 0.000 0.788 72 P CB 0.730 32.448 31.700 0.030 0.000 0.949 73 T N -3.479 111.224 114.554 0.247 0.000 2.812 73 T HA 0.275 4.625 4.350 0.000 0.000 0.294 73 T C 1.007 175.817 174.700 0.183 0.000 1.159 73 T CA -0.770 61.431 62.100 0.168 0.000 1.008 73 T CB 1.208 70.157 68.868 0.135 0.000 1.289 73 T HN 0.349 nan 8.240 nan 0.000 0.514 74 E N 0.033 120.300 120.200 0.112 0.000 2.153 74 E HA -0.096 4.254 4.350 0.000 0.000 0.194 74 E C 1.464 178.116 176.600 0.086 0.000 0.988 74 E CA 1.335 57.785 56.400 0.082 0.000 0.811 74 E CB -0.254 29.475 29.700 0.048 0.000 0.746 74 E HN 0.628 nan 8.360 nan 0.000 0.466 75 T N 0.602 115.212 114.554 0.094 0.000 3.033 75 T HA -0.017 4.333 4.350 0.000 0.000 0.248 75 T C 0.331 175.078 174.700 0.078 0.000 1.040 75 T CA 0.007 62.148 62.100 0.068 0.000 1.133 75 T CB 0.127 69.024 68.868 0.048 0.000 0.895 75 T HN 0.028 nan 8.240 nan 0.000 0.465 76 D N 2.797 123.271 120.400 0.123 0.000 2.425 76 D HA 0.170 4.810 4.640 0.000 0.000 0.247 76 D C 0.314 176.682 176.300 0.114 0.000 1.147 76 D CA 0.455 54.495 54.000 0.066 0.000 0.879 76 D CB 1.250 42.107 40.800 0.096 0.000 1.179 76 D HN 0.294 nan 8.370 nan 0.000 0.456 77 T N 0.730 115.274 114.554 -0.017 0.000 2.824 77 T HA 0.505 4.856 4.350 0.000 0.000 0.280 77 T C -0.800 173.879 174.700 -0.036 0.000 0.995 77 T CA -0.610 61.558 62.100 0.113 0.000 1.009 77 T CB 0.512 69.443 68.868 0.106 0.000 0.955 77 T HN 0.154 nan 8.240 nan 0.000 0.452 78 Y N 1.611 122.117 120.300 0.343 0.000 2.487 78 Y HA 0.767 5.317 4.550 0.000 0.000 0.337 78 Y C 0.533 176.577 175.900 0.241 0.000 1.076 78 Y CA -0.656 57.581 58.100 0.228 0.000 1.115 78 Y CB 2.245 40.770 38.460 0.108 0.000 1.235 78 Y HN 1.140 nan 8.280 nan 0.000 0.468 79 A N 0.578 123.536 122.820 0.230 0.000 2.583 79 A HA 0.750 5.071 4.320 0.000 0.000 0.289 79 A C -1.823 175.754 177.584 -0.013 0.000 1.151 79 A CA -0.734 51.338 52.037 0.058 0.000 0.695 79 A CB 1.290 20.201 19.000 -0.148 0.000 1.290 79 A HN 0.824 nan 8.150 nan 0.000 0.419 80 c N 0.514 119.068 118.600 -0.077 0.000 2.482 80 c HA 0.841 5.411 4.570 0.000 0.000 0.317 80 c C -0.454 173.574 174.090 -0.103 0.000 1.197 80 c CA -0.466 55.820 56.329 -0.072 0.000 1.432 80 c CB 0.777 43.258 42.510 -0.049 0.000 2.062 80 c HN 0.884 nan 8.230 nan 0.000 0.471 81 R N 4.687 125.135 120.500 -0.088 0.000 2.480 81 R HA 0.773 5.113 4.340 0.000 0.000 0.306 81 R C -1.809 174.444 176.300 -0.079 0.000 0.958 81 R CA -0.324 55.722 56.100 -0.089 0.000 0.861 81 R CB 1.701 31.955 30.300 -0.077 0.000 1.171 81 R HN 0.650 nan 8.270 nan 0.000 0.445 82 V N 4.662 124.529 119.914 -0.079 0.000 2.487 82 V HA 0.378 4.498 4.120 0.000 0.000 0.298 82 V C -0.482 175.571 176.094 -0.068 0.000 1.028 82 V CA -0.812 61.433 62.300 -0.092 0.000 0.860 82 V CB 1.819 33.576 31.823 -0.111 0.000 0.991 82 V HN 0.674 nan 8.190 nan 0.000 0.427 83 K N 4.360 124.717 120.400 -0.072 0.000 2.244 83 K HA 0.602 4.922 4.320 0.000 0.000 0.260 83 K C -1.155 175.435 176.600 -0.016 0.000 0.951 83 K CA -0.542 55.721 56.287 -0.040 0.000 0.826 83 K CB 1.139 33.612 32.500 -0.045 0.000 1.108 83 K HN 0.932 nan 8.250 nan 0.000 0.433 84 H N 2.705 121.716 119.070 -0.099 0.000 3.046 84 H HA 0.113 4.669 4.556 0.000 0.000 0.361 84 H C -0.559 174.752 175.328 -0.029 0.000 1.235 84 H CA -0.449 55.541 56.048 -0.096 0.000 1.146 84 H CB 2.179 31.847 29.762 -0.155 0.000 1.859 84 H HN 0.758 nan 8.280 nan 0.000 0.548 85 D N 1.445 121.554 120.400 -0.485 0.000 2.310 85 D HA -0.126 4.514 4.640 0.000 0.000 0.212 85 D C 1.856 178.137 176.300 -0.032 0.000 0.965 85 D CA 1.471 55.339 54.000 -0.220 0.000 0.879 85 D CB 0.145 40.796 40.800 -0.248 0.000 0.921 85 D HN 0.557 nan 8.370 nan 0.000 0.510 86 S N -0.551 115.249 115.700 0.168 0.000 2.447 86 S HA -0.083 4.387 4.470 0.000 0.000 0.233 86 S C 1.032 175.712 174.600 0.134 0.000 1.006 86 S CA 0.429 58.766 58.200 0.227 0.000 0.957 86 S CB -0.110 63.302 63.200 0.352 0.000 0.773 86 S HN 0.132 nan 8.310 nan 0.000 0.507 87 M N 0.588 120.257 119.600 0.115 0.000 2.311 87 M HA 0.614 5.094 4.480 0.000 0.000 0.325 87 M C 1.061 177.384 176.300 0.037 0.000 1.061 87 M CA -0.320 55.020 55.300 0.067 0.000 0.957 87 M CB 1.988 34.624 32.600 0.060 0.000 1.646 87 M HN 0.099 nan 8.290 nan 0.000 0.434 88 A N 1.669 124.505 122.820 0.027 0.000 1.933 88 A HA -0.003 4.317 4.320 0.000 0.000 0.218 88 A C 0.747 178.338 177.584 0.010 0.000 1.175 88 A CA 1.465 53.511 52.037 0.015 0.000 0.628 88 A CB 0.024 19.033 19.000 0.015 0.000 0.814 88 A HN 0.765 nan 8.150 nan 0.000 0.444 89 E N -1.028 119.179 120.200 0.012 0.000 2.336 89 E HA 0.485 4.835 4.350 0.000 0.000 0.267 89 E C -2.876 173.727 176.600 0.004 0.000 0.906 89 E CA -2.446 53.958 56.400 0.006 0.000 0.781 89 E CB 0.698 30.403 29.700 0.008 0.000 1.261 89 E HN -0.005 nan 8.360 nan 0.000 0.436 90 P HA 0.115 nan 4.420 nan 0.000 0.269 90 P C -0.645 176.644 177.300 -0.019 0.000 1.209 90 P CA -0.062 63.028 63.100 -0.016 0.000 0.776 90 P CB 0.469 32.154 31.700 -0.024 0.000 0.876 91 K N 1.187 121.569 120.400 -0.030 0.000 2.244 91 K HA 0.510 4.831 4.320 0.000 0.000 0.260 91 K C -0.992 175.566 176.600 -0.070 0.000 0.951 91 K CA -0.269 55.997 56.287 -0.035 0.000 0.826 91 K CB 0.769 33.255 32.500 -0.023 0.000 1.108 91 K HN 0.282 nan 8.250 nan 0.000 0.433 92 T N 3.351 117.844 114.554 -0.102 0.000 2.797 92 T HA 0.401 4.751 4.350 0.000 0.000 0.279 92 T C -1.381 173.163 174.700 -0.261 0.000 0.991 92 T CA -0.727 61.243 62.100 -0.215 0.000 0.979 92 T CB 1.299 69.988 68.868 -0.298 0.000 0.943 92 T HN 0.477 nan 8.240 nan 0.000 0.444 93 V N 4.326 124.091 119.914 -0.248 0.000 2.604 93 V HA 0.675 4.795 4.120 0.000 0.000 0.305 93 V C -1.770 174.209 176.094 -0.192 0.000 1.043 93 V CA -0.816 61.385 62.300 -0.165 0.000 0.888 93 V CB 1.122 32.946 31.823 0.001 0.000 0.995 93 V HN 0.803 nan 8.190 nan 0.000 0.429 94 Y N 4.588 124.956 120.300 0.113 0.000 2.308 94 Y HA 0.415 4.965 4.550 0.000 0.000 0.329 94 Y C 0.018 176.050 175.900 0.221 0.000 1.111 94 Y CA -0.123 58.069 58.100 0.153 0.000 1.179 94 Y CB 1.061 39.585 38.460 0.107 0.000 1.201 94 Y HN 0.889 nan 8.280 nan 0.000 0.483 95 W N 5.239 126.677 121.300 0.231 0.000 2.264 95 W HA 0.136 4.796 4.660 0.000 0.000 0.331 95 W C -0.589 176.042 176.519 0.186 0.000 1.364 95 W CA -0.358 57.091 57.345 0.173 0.000 1.253 95 W CB 0.307 29.855 29.460 0.146 0.000 1.215 95 W HN 0.436 nan 8.180 nan 0.000 0.561 96 D N 5.966 126.210 120.400 -0.261 0.000 2.481 96 D HA 0.139 4.779 4.640 0.000 0.000 0.246 96 D C 1.339 177.227 176.300 -0.687 0.000 1.109 96 D CA -0.557 53.193 54.000 -0.417 0.000 0.845 96 D CB 1.123 41.857 40.800 -0.110 0.000 1.160 96 D HN 0.664 nan 8.370 nan 0.000 0.534 97 R N 2.350 122.281 120.500 -0.949 0.000 2.241 97 R HA -0.061 4.279 4.340 0.000 0.000 0.224 97 R C -0.095 176.117 176.300 -0.146 0.000 1.101 97 R CA 0.950 56.667 56.100 -0.639 0.000 0.995 97 R CB 0.093 30.050 30.300 -0.573 0.000 0.870 97 R HN 0.140 nan 8.270 nan 0.000 0.463 98 D N 0.026 120.346 120.400 -0.134 0.000 2.328 98 D HA 0.201 4.841 4.640 0.000 0.000 0.221 98 D C 0.386 176.688 176.300 0.004 0.000 1.072 98 D CA 0.546 54.523 54.000 -0.038 0.000 0.850 98 D CB 0.346 41.118 40.800 -0.046 0.000 0.922 98 D HN 0.298 nan 8.370 nan 0.000 0.516 99 M N 0.000 119.617 119.600 0.028 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.337 55.300 0.062 0.000 0.988 99 M CB 0.000 32.629 32.600 0.048 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411