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 1bkr_1_A DATA FIRST_RESID 2 DATA SEQUENCE KSAKDALLLW CQMKTAGYPN VNIHNFTTSW RDGMAFNALI HKHRPDLIDF DATA SEQUENCE DKLKKSNAHY NLQNAFNLAE QHLGLTKLLD PEDISVDHPD EKSIITYVVT DATA SEQUENCE YYHYFSKM 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.619 176.600 0.031 0.000 0.988 2 K CA 0.000 56.304 56.287 0.028 0.000 0.838 2 K CB 0.000 32.517 32.500 0.029 0.000 1.064 3 S N 0.820 116.533 115.700 0.023 0.000 2.368 3 S HA -0.007 4.456 4.470 -0.011 0.000 0.224 3 S C 1.874 176.485 174.600 0.018 0.000 1.029 3 S CA 1.597 59.812 58.200 0.025 0.000 0.988 3 S CB -0.152 63.061 63.200 0.021 0.000 0.838 3 S HN 0.458 nan 8.310 nan 0.000 0.462 4 A N 1.097 123.918 122.820 0.000 0.000 1.902 4 A HA -0.065 4.248 4.320 -0.011 0.000 0.217 4 A C 2.179 179.743 177.584 -0.034 0.000 1.181 4 A CA 1.555 53.574 52.037 -0.030 0.000 0.623 4 A CB -0.544 18.431 19.000 -0.042 0.000 0.818 4 A HN 0.559 nan 8.150 nan 0.000 0.443 5 K N -0.652 119.749 120.400 0.002 0.000 2.057 5 K HA -0.144 4.170 4.320 -0.011 0.000 0.206 5 K C 1.528 178.232 176.600 0.174 0.000 1.050 5 K CA 1.460 57.785 56.287 0.064 0.000 0.935 5 K CB -0.197 32.351 32.500 0.080 0.000 0.715 5 K HN 0.373 nan 8.250 nan 0.000 0.439 6 D N 0.427 120.897 120.400 0.116 0.000 2.117 6 D HA -0.139 4.494 4.640 -0.011 0.000 0.197 6 D C 1.714 178.080 176.300 0.111 0.000 0.987 6 D CA 1.242 55.310 54.000 0.115 0.000 0.829 6 D CB -0.165 40.680 40.800 0.075 0.000 0.961 6 D HN 0.216 nan 8.370 nan 0.000 0.460 7 A N 0.517 123.380 122.820 0.071 0.000 1.902 7 A HA -0.139 4.175 4.320 -0.011 0.000 0.217 7 A C 2.159 179.789 177.584 0.075 0.000 1.181 7 A CA 1.004 53.075 52.037 0.057 0.000 0.623 7 A CB -0.703 18.299 19.000 0.003 0.000 0.818 7 A HN 0.250 nan 8.150 nan 0.000 0.443 8 L N -0.895 120.350 121.223 0.037 0.000 2.056 8 L HA -0.078 4.255 4.340 -0.011 0.000 0.207 8 L C 2.248 179.374 176.870 0.428 0.000 1.078 8 L CA 1.797 56.684 54.840 0.078 0.000 0.749 8 L CB -0.517 41.498 42.059 -0.073 0.000 0.901 8 L HN 0.367 nan 8.230 nan 0.000 0.433 9 L N -0.999 120.486 121.223 0.437 0.000 2.012 9 L HA -0.197 4.137 4.340 -0.011 0.000 0.210 9 L C 2.328 179.287 176.870 0.148 0.000 1.073 9 L CA 1.905 56.861 54.840 0.193 0.000 0.748 9 L CB -0.778 41.282 42.059 0.002 0.000 0.891 9 L HN 0.363 nan 8.230 nan 0.000 0.431 10 L N -1.362 119.951 121.223 0.150 0.000 2.046 10 L HA -0.212 4.121 4.340 -0.011 0.000 0.208 10 L C 2.236 179.206 176.870 0.167 0.000 1.077 10 L CA 1.991 56.900 54.840 0.116 0.000 0.747 10 L CB -0.910 41.212 42.059 0.105 0.000 0.896 10 L HN 0.569 nan 8.230 nan 0.000 0.432 11 W N -0.394 120.944 121.300 0.063 0.000 2.335 11 W HA -0.295 4.357 4.660 -0.012 0.000 0.311 11 W C 2.607 179.203 176.519 0.129 0.000 1.213 11 W CA 2.316 59.723 57.345 0.104 0.000 1.274 11 W CB -0.650 28.864 29.460 0.091 0.000 1.148 11 W HN 0.232 nan 8.180 nan 0.000 0.498 12 C N 0.254 119.775 119.300 0.368 0.000 2.429 12 C HA -0.223 4.231 4.460 -0.011 0.000 0.277 12 C C 2.589 177.534 174.990 -0.075 0.000 1.262 12 C CA 1.611 60.740 59.018 0.185 0.000 1.733 12 C CB -1.369 26.640 27.740 0.448 0.000 2.010 12 C HN 0.471 nan 8.230 nan 0.000 0.483 13 Q N -0.007 119.755 119.800 -0.063 0.000 2.084 13 Q HA -0.149 4.185 4.340 -0.011 0.000 0.202 13 Q C 2.249 178.163 176.000 -0.143 0.000 0.978 13 Q CA 1.493 57.214 55.803 -0.136 0.000 0.844 13 Q CB -0.196 28.475 28.738 -0.112 0.000 0.898 13 Q HN 0.697 nan 8.270 nan 0.000 0.426 14 M N 0.041 119.561 119.600 -0.134 0.000 2.200 14 M HA -0.102 4.372 4.480 -0.011 0.000 0.265 14 M C 1.781 177.950 176.300 -0.218 0.000 1.066 14 M CA 0.946 56.162 55.300 -0.140 0.000 1.127 14 M CB -0.005 32.538 32.600 -0.094 0.000 1.379 14 M HN -0.048 nan 8.290 nan 0.000 0.420 15 K N 0.194 120.374 120.400 -0.366 0.000 2.148 15 K HA -0.032 4.281 4.320 -0.011 0.000 0.204 15 K C 1.769 178.169 176.600 -0.333 0.000 1.050 15 K CA 1.545 57.574 56.287 -0.431 0.000 0.942 15 K CB -0.691 31.396 32.500 -0.688 0.000 0.724 15 K HN 0.441 nan 8.250 nan 0.000 0.446 16 T N -1.883 112.488 114.554 -0.305 0.000 3.176 16 T HA 0.429 4.773 4.350 -0.011 0.000 0.263 16 T C 0.549 175.213 174.700 -0.060 0.000 1.021 16 T CA -0.353 61.538 62.100 -0.349 0.000 0.905 16 T CB 0.104 68.713 68.868 -0.431 0.000 1.057 16 T HN 0.056 nan 8.240 nan 0.000 0.558 17 A N 0.625 123.417 122.820 -0.046 0.000 2.540 17 A HA 0.520 4.834 4.320 -0.011 0.000 0.239 17 A C 1.772 179.377 177.584 0.035 0.000 1.061 17 A CA 0.372 52.397 52.037 -0.021 0.000 0.758 17 A CB -1.040 17.931 19.000 -0.048 0.000 0.991 17 A HN 1.521 nan 8.150 nan 0.000 0.502 18 G N 0.533 109.329 108.800 -0.007 0.000 2.184 18 G HA2 -0.278 3.676 3.960 -0.011 0.000 0.264 18 G HA3 -0.278 3.676 3.960 -0.011 0.000 0.264 18 G C 0.068 174.906 174.900 -0.102 0.000 0.975 18 G CA 0.713 45.777 45.100 -0.060 0.000 0.642 18 G HN 0.822 nan 8.290 nan 0.000 0.536 19 Y N 1.963 122.149 120.300 -0.189 0.000 2.465 19 Y HA 0.431 4.974 4.550 -0.012 0.000 0.331 19 Y C -1.474 174.371 175.900 -0.092 0.000 1.102 19 Y CA -1.668 56.284 58.100 -0.247 0.000 1.358 19 Y CB 0.639 38.833 38.460 -0.442 0.000 1.213 19 Y HN 0.041 nan 8.280 nan 0.000 0.525 20 P HA 0.015 nan 4.420 nan 0.000 0.271 20 P C -0.284 177.131 177.300 0.191 0.000 1.216 20 P CA 0.058 63.229 63.100 0.118 0.000 0.776 20 P CB 0.477 32.238 31.700 0.101 0.000 0.881 21 N N -0.967 117.789 118.700 0.093 0.000 2.747 21 N HA -0.115 4.619 4.740 -0.011 0.000 0.249 21 N C -0.986 174.563 175.510 0.066 0.000 1.107 21 N CA 0.672 53.762 53.050 0.066 0.000 0.707 21 N CB -1.473 37.045 38.487 0.052 0.000 1.054 21 N HN 0.173 nan 8.380 nan 0.000 0.555 22 V N 1.028 120.966 119.914 0.040 0.000 2.487 22 V HA 0.422 4.536 4.120 -0.011 0.000 0.298 22 V C 0.143 176.160 176.094 -0.129 0.000 1.028 22 V CA -0.726 61.534 62.300 -0.065 0.000 0.860 22 V CB 2.257 34.038 31.823 -0.071 0.000 0.991 22 V HN 0.153 nan 8.190 nan 0.000 0.427 23 N N 4.984 123.564 118.700 -0.201 0.000 2.607 23 N HA 0.467 5.200 4.740 -0.011 0.000 0.271 23 N C -1.296 173.968 175.510 -0.409 0.000 1.142 23 N CA -0.276 52.645 53.050 -0.214 0.000 0.810 23 N CB 1.602 40.082 38.487 -0.011 0.000 1.306 23 N HN 0.562 nan 8.380 nan 0.000 0.536 24 I N 2.465 122.665 120.570 -0.615 0.000 2.307 24 I HA 0.208 4.372 4.170 -0.011 0.000 0.289 24 I C 0.369 176.025 176.117 -0.767 0.000 1.021 24 I CA -0.248 60.669 61.300 -0.638 0.000 1.224 24 I CB 0.770 38.426 38.000 -0.573 0.000 1.376 24 I HN 0.528 nan 8.210 nan 0.000 0.470 25 H N 3.528 122.486 119.070 -0.186 0.000 3.360 25 H HA 0.205 4.754 4.556 -0.011 0.000 0.262 25 H C -0.335 174.927 175.328 -0.111 0.000 1.149 25 H CA -0.464 55.511 56.048 -0.122 0.000 1.181 25 H CB 0.540 30.255 29.762 -0.078 0.000 1.564 25 H HN 0.729 nan 8.280 nan 0.000 0.565 26 N N -1.401 117.262 118.700 -0.061 0.000 3.308 26 N HA 0.090 4.823 4.740 -0.011 0.000 0.276 26 N C -1.343 174.145 175.510 -0.037 0.000 1.533 26 N CA -0.814 52.218 53.050 -0.030 0.000 0.878 26 N CB 0.387 38.936 38.487 0.103 0.000 1.566 26 N HN -0.152 nan 8.380 nan 0.000 0.546 27 F N -0.459 119.656 119.950 0.275 0.000 2.850 27 F HA 0.407 4.927 4.527 -0.012 0.000 0.306 27 F C 1.110 177.021 175.800 0.184 0.000 1.162 27 F CA 0.106 58.221 58.000 0.193 0.000 1.327 27 F CB -0.077 38.917 39.000 -0.010 0.000 0.953 27 F HN 0.839 nan 8.300 nan 0.000 0.507 28 T N -5.641 109.167 114.554 0.423 0.000 3.236 28 T HA 0.025 4.368 4.350 -0.011 0.000 0.146 28 T C 1.944 176.837 174.700 0.323 0.000 0.898 28 T CA 0.746 63.042 62.100 0.327 0.000 0.882 28 T CB -0.417 68.598 68.868 0.246 0.000 1.609 28 T HN -0.004 nan 8.240 nan 0.000 0.316 29 T N 1.122 115.807 114.554 0.218 0.000 2.929 29 T HA -0.018 4.325 4.350 -0.011 0.000 0.271 29 T C 2.067 176.812 174.700 0.075 0.000 1.085 29 T CA 1.601 63.776 62.100 0.125 0.000 1.125 29 T CB -1.049 67.865 68.868 0.078 0.000 0.874 29 T HN 0.342 nan 8.240 nan 0.000 0.494 30 S N 0.203 115.931 115.700 0.048 0.000 2.507 30 S HA 0.041 4.504 4.470 -0.011 0.000 0.235 30 S C 0.704 175.020 174.600 -0.473 0.000 0.988 30 S CA 0.597 58.661 58.200 -0.226 0.000 0.944 30 S CB -0.440 62.525 63.200 -0.393 0.000 0.762 30 S HN 0.820 nan 8.310 nan 0.000 0.526 31 W N 1.027 122.291 121.300 -0.060 0.000 2.975 31 W HA 0.249 4.901 4.660 -0.015 0.000 0.316 31 W C 1.931 178.471 176.519 0.036 0.000 1.131 31 W CA -0.760 56.512 57.345 -0.122 0.000 1.624 31 W CB -0.008 29.356 29.460 -0.159 0.000 1.038 31 W HN 0.192 nan 8.180 nan 0.000 0.571 32 R N 1.060 121.690 120.500 0.218 0.000 2.189 32 R HA -0.101 4.233 4.340 -0.011 0.000 0.223 32 R C 0.985 177.369 176.300 0.141 0.000 1.092 32 R CA 1.987 58.204 56.100 0.194 0.000 0.989 32 R CB -0.773 29.600 30.300 0.122 0.000 0.876 32 R HN 0.117 nan 8.270 nan 0.000 0.457 33 D N -0.832 119.621 120.400 0.089 0.000 2.339 33 D HA 0.130 4.763 4.640 -0.011 0.000 0.217 33 D C 1.210 177.559 176.300 0.082 0.000 1.050 33 D CA 0.443 54.481 54.000 0.064 0.000 0.856 33 D CB 0.426 41.240 40.800 0.023 0.000 0.922 33 D HN 0.352 nan 8.370 nan 0.000 0.518 34 G N 0.383 109.275 108.800 0.153 0.000 2.212 34 G HA2 -0.389 3.565 3.960 -0.011 0.000 0.266 34 G HA3 -0.389 3.565 3.960 -0.011 0.000 0.266 34 G C 1.185 176.197 174.900 0.186 0.000 0.978 34 G CA 0.681 45.915 45.100 0.223 0.000 0.632 34 G HN 0.236 nan 8.290 nan 0.000 0.537 35 M N 0.443 120.090 119.600 0.078 0.000 2.132 35 M HA 0.087 4.561 4.480 -0.011 0.000 0.263 35 M C 2.990 179.364 176.300 0.123 0.000 1.065 35 M CA 2.155 57.515 55.300 0.100 0.000 1.122 35 M CB -1.422 31.211 32.600 0.055 0.000 1.365 35 M HN 0.636 nan 8.290 nan 0.000 0.411 36 A N -0.079 122.663 122.820 -0.131 0.000 1.902 36 A HA -0.154 4.160 4.320 -0.011 0.000 0.217 36 A C 1.948 179.531 177.584 -0.002 0.000 1.181 36 A CA 1.391 53.219 52.037 -0.348 0.000 0.623 36 A CB -0.943 17.369 19.000 -1.147 0.000 0.818 36 A HN 0.350 nan 8.150 nan 0.000 0.443 37 F N 0.797 120.972 119.950 0.374 0.000 2.134 37 F HA -0.158 4.361 4.527 -0.014 0.000 0.299 37 F C 2.409 178.493 175.800 0.474 0.000 1.097 37 F CA 1.372 59.717 58.000 0.574 0.000 1.264 37 F CB -0.620 38.732 39.000 0.586 0.000 1.001 37 F HN 0.256 nan 8.300 nan 0.000 0.479 38 N N 0.191 119.207 118.700 0.527 0.000 2.166 38 N HA -0.151 4.582 4.740 -0.011 0.000 0.186 38 N C 2.044 177.789 175.510 0.392 0.000 1.019 38 N CA 1.308 54.628 53.050 0.449 0.000 0.856 38 N CB -0.400 38.321 38.487 0.389 0.000 0.993 38 N HN 0.284 nan 8.380 nan 0.000 0.426 39 A N 1.562 124.512 122.820 0.217 0.000 1.898 39 A HA -0.047 4.266 4.320 -0.011 0.000 0.216 39 A C 2.384 179.749 177.584 -0.364 0.000 1.181 39 A CA 0.792 52.569 52.037 -0.434 0.000 0.620 39 A CB -0.649 17.853 19.000 -0.831 0.000 0.819 39 A HN 0.166 nan 8.150 nan 0.000 0.442 40 L N -0.596 120.617 121.223 -0.017 0.000 2.046 40 L HA -0.189 4.144 4.340 -0.011 0.000 0.208 40 L C 2.483 179.392 176.870 0.065 0.000 1.077 40 L CA 1.313 56.208 54.840 0.092 0.000 0.747 40 L CB -0.504 41.872 42.059 0.528 0.000 0.896 40 L HN 0.395 nan 8.230 nan 0.000 0.432 41 I N -0.998 119.713 120.570 0.235 0.000 2.179 41 I HA -0.340 3.824 4.170 -0.011 0.000 0.242 41 I C 2.573 178.746 176.117 0.093 0.000 1.088 41 I CA 1.421 62.832 61.300 0.184 0.000 1.357 41 I CB -0.443 37.736 38.000 0.299 0.000 1.051 41 I HN 0.288 nan 8.210 nan 0.000 0.409 42 H N 1.309 120.409 119.070 0.050 0.000 2.387 42 H HA -0.233 4.317 4.556 -0.010 0.000 0.299 42 H C 2.141 177.453 175.328 -0.028 0.000 1.090 42 H CA 1.931 58.017 56.048 0.064 0.000 1.332 42 H CB 0.082 29.948 29.762 0.172 0.000 1.386 42 H HN -0.003 nan 8.280 nan 0.000 0.516 43 K N -0.232 120.102 120.400 -0.111 0.000 2.103 43 K HA -0.173 4.140 4.320 -0.011 0.000 0.207 43 K C 1.557 177.857 176.600 -0.500 0.000 1.048 43 K CA 2.132 58.242 56.287 -0.296 0.000 0.930 43 K CB -0.244 31.950 32.500 -0.510 0.000 0.716 43 K HN 0.591 nan 8.250 nan 0.000 0.444 44 H N -1.412 117.464 119.070 -0.324 0.000 2.486 44 H HA 0.299 4.848 4.556 -0.012 0.000 0.287 44 H C 0.151 175.420 175.328 -0.099 0.000 1.010 44 H CA 0.410 56.304 56.048 -0.256 0.000 1.324 44 H CB 0.585 30.018 29.762 -0.548 0.000 1.446 44 H HN -0.145 nan 8.280 nan 0.000 0.537 45 R N 1.229 121.733 120.500 0.007 0.000 2.644 45 R HA 0.153 4.487 4.340 -0.011 0.000 0.271 45 R C -2.350 173.896 176.300 -0.091 0.000 1.687 45 R CA -1.449 54.664 56.100 0.023 0.000 1.655 45 R CB 0.716 31.096 30.300 0.134 0.000 1.285 45 R HN 0.291 nan 8.270 nan 0.000 0.643 46 P HA -0.136 nan 4.420 nan 0.000 0.225 46 P C 0.594 177.836 177.300 -0.097 0.000 1.148 46 P CA 0.976 63.807 63.100 -0.447 0.000 0.779 46 P CB 0.305 31.686 31.700 -0.533 0.000 0.780 47 D N 0.142 120.511 120.400 -0.052 0.000 2.309 47 D HA -0.132 4.502 4.640 -0.011 0.000 0.212 47 D C 1.802 178.097 176.300 -0.007 0.000 0.968 47 D CA 0.763 54.757 54.000 -0.011 0.000 0.882 47 D CB -0.936 39.855 40.800 -0.014 0.000 0.918 47 D HN 0.265 nan 8.370 nan 0.000 0.503 48 L N -0.709 120.510 121.223 -0.007 0.000 2.477 48 L HA 0.273 4.607 4.340 -0.011 0.000 0.220 48 L C 0.666 177.579 176.870 0.071 0.000 1.106 48 L CA 0.206 55.025 54.840 -0.036 0.000 0.851 48 L CB 0.315 42.333 42.059 -0.069 0.000 0.994 48 L HN -0.108 nan 8.230 nan 0.000 0.462 49 I N -0.812 119.867 120.570 0.181 0.000 2.569 49 I HA 0.152 4.315 4.170 -0.011 0.000 0.290 49 I C -0.861 175.437 176.117 0.302 0.000 1.088 49 I CA -0.481 60.976 61.300 0.263 0.000 1.047 49 I CB 2.525 40.746 38.000 0.369 0.000 1.237 49 I HN -0.232 nan 8.210 nan 0.000 0.421 50 D N 5.573 126.089 120.400 0.195 0.000 2.522 50 D HA 0.079 4.713 4.640 -0.011 0.000 0.218 50 D C 0.793 177.159 176.300 0.110 0.000 1.149 50 D CA -0.072 54.020 54.000 0.152 0.000 0.981 50 D CB 0.297 41.154 40.800 0.094 0.000 1.041 50 D HN 0.393 nan 8.370 nan 0.000 0.518 51 F N 2.401 122.332 119.950 -0.032 0.000 2.161 51 F HA -0.220 4.305 4.527 -0.002 0.000 0.300 51 F C 1.488 177.255 175.800 -0.055 0.000 1.089 51 F CA 1.433 59.377 58.000 -0.095 0.000 1.282 51 F CB 0.309 39.096 39.000 -0.356 0.000 1.010 51 F HN 0.249 nan 8.300 nan 0.000 0.485 52 D N -0.037 120.379 120.400 0.027 0.000 2.265 52 D HA -0.171 4.463 4.640 -0.011 0.000 0.208 52 D C 1.781 178.028 176.300 -0.088 0.000 0.977 52 D CA 0.872 54.863 54.000 -0.015 0.000 0.871 52 D CB -0.476 40.333 40.800 0.014 0.000 0.925 52 D HN 0.316 nan 8.370 nan 0.000 0.485 53 K N 0.075 120.417 120.400 -0.096 0.000 2.365 53 K HA 0.131 4.445 4.320 -0.011 0.000 0.197 53 K C 1.002 177.519 176.600 -0.137 0.000 1.042 53 K CA -0.025 56.210 56.287 -0.088 0.000 0.987 53 K CB 0.385 32.861 32.500 -0.039 0.000 0.779 53 K HN 0.260 nan 8.250 nan 0.000 0.484 54 L N 1.780 122.864 121.223 -0.232 0.000 2.395 54 L HA 0.167 4.501 4.340 -0.011 0.000 0.269 54 L C 0.374 177.116 176.870 -0.213 0.000 1.133 54 L CA -0.012 54.690 54.840 -0.229 0.000 0.812 54 L CB 0.508 42.340 42.059 -0.377 0.000 1.125 54 L HN -0.152 nan 8.230 nan 0.000 0.452 55 K N 2.053 122.373 120.400 -0.132 0.000 2.422 55 K HA 0.299 4.613 4.320 -0.011 0.000 0.251 55 K C 0.052 176.619 176.600 -0.056 0.000 0.933 55 K CA -0.868 55.363 56.287 -0.094 0.000 0.798 55 K CB 2.687 35.139 32.500 -0.079 0.000 1.238 55 K HN 0.414 nan 8.250 nan 0.000 0.428 56 K N 0.462 120.837 120.400 -0.042 0.000 2.152 56 K HA -0.159 4.155 4.320 -0.011 0.000 0.206 56 K C 1.820 178.418 176.600 -0.003 0.000 1.048 56 K CA 2.030 58.306 56.287 -0.018 0.000 0.933 56 K CB -0.024 32.467 32.500 -0.016 0.000 0.721 56 K HN 0.645 nan 8.250 nan 0.000 0.447 57 S N 1.133 116.828 115.700 -0.010 0.000 2.442 57 S HA -0.080 4.384 4.470 -0.011 0.000 0.236 57 S C 0.804 175.414 174.600 0.016 0.000 1.007 57 S CA 0.704 58.903 58.200 -0.001 0.000 0.965 57 S CB -0.172 63.020 63.200 -0.012 0.000 0.773 57 S HN 0.180 nan 8.310 nan 0.000 0.504 58 N N 1.917 120.632 118.700 0.023 0.000 3.322 58 N HA 0.503 5.236 4.740 -0.011 0.000 0.290 58 N C 0.963 176.542 175.510 0.115 0.000 1.297 58 N CA 0.505 53.593 53.050 0.065 0.000 1.167 58 N CB 0.878 39.387 38.487 0.038 0.000 1.434 58 N HN 0.445 nan 8.380 nan 0.000 0.526 59 A N 0.337 123.214 122.820 0.095 0.000 1.883 59 A HA -0.249 4.065 4.320 -0.011 0.000 0.217 59 A C 2.014 179.649 177.584 0.085 0.000 1.186 59 A CA 1.495 53.583 52.037 0.086 0.000 0.624 59 A CB -0.753 18.295 19.000 0.080 0.000 0.822 59 A HN 0.605 nan 8.150 nan 0.000 0.444 60 H N -2.646 116.454 119.070 0.050 0.000 2.319 60 H HA -0.216 4.358 4.556 0.031 0.000 0.299 60 H C 1.921 177.260 175.328 0.019 0.000 1.092 60 H CA 2.362 58.428 56.048 0.030 0.000 1.302 60 H CB -0.342 29.447 29.762 0.045 0.000 1.373 60 H HN 0.578 nan 8.280 nan 0.000 0.497 61 Y N 1.115 121.488 120.300 0.121 0.000 2.128 61 Y HA -0.289 4.235 4.550 -0.043 0.000 0.284 61 Y C 2.109 177.988 175.900 -0.035 0.000 1.154 61 Y CA 1.990 60.124 58.100 0.056 0.000 1.149 61 Y CB -0.375 38.108 38.460 0.038 0.000 0.976 61 Y HN 0.296 nan 8.280 nan 0.000 0.505 62 N N 0.386 119.127 118.700 0.067 0.000 2.084 62 N HA -0.180 4.553 4.740 -0.011 0.000 0.190 62 N C 1.956 177.344 175.510 -0.204 0.000 1.030 62 N CA 1.788 54.822 53.050 -0.026 0.000 0.849 62 N CB -0.723 37.801 38.487 0.061 0.000 1.012 62 N HN 0.403 nan 8.380 nan 0.000 0.423 63 L N 1.078 122.117 121.223 -0.307 0.000 1.989 63 L HA -0.197 4.137 4.340 -0.011 0.000 0.211 63 L C 2.655 178.906 176.870 -1.032 0.000 1.071 63 L CA 1.356 55.737 54.840 -0.765 0.000 0.749 63 L CB -0.528 41.138 42.059 -0.655 0.000 0.890 63 L HN 0.244 nan 8.230 nan 0.000 0.431 64 Q N 0.202 119.628 119.800 -0.624 0.000 2.135 64 Q HA -0.271 4.063 4.340 -0.011 0.000 0.204 64 Q C 1.974 177.802 176.000 -0.287 0.000 0.981 64 Q CA 2.084 57.658 55.803 -0.381 0.000 0.856 64 Q CB -0.039 28.549 28.738 -0.249 0.000 0.902 64 Q HN 0.419 nan 8.270 nan 0.000 0.425 65 N N -0.125 118.351 118.700 -0.372 0.000 2.058 65 N HA -0.167 4.567 4.740 -0.011 0.000 0.191 65 N C 1.564 177.032 175.510 -0.071 0.000 1.037 65 N CA 1.989 54.876 53.050 -0.271 0.000 0.848 65 N CB -0.334 37.923 38.487 -0.382 0.000 1.021 65 N HN 0.342 nan 8.380 nan 0.000 0.422 66 A N -0.369 122.417 122.820 -0.056 0.000 1.902 66 A HA -0.051 4.263 4.320 -0.011 0.000 0.217 66 A C 1.905 179.673 177.584 0.307 0.000 1.181 66 A CA 1.130 53.270 52.037 0.171 0.000 0.623 66 A CB -0.955 18.216 19.000 0.285 0.000 0.818 66 A HN 0.345 nan 8.150 nan 0.000 0.443 67 F N 0.762 120.744 119.950 0.054 0.000 2.134 67 F HA -0.116 4.409 4.527 -0.003 0.000 0.299 67 F C 2.235 178.060 175.800 0.043 0.000 1.097 67 F CA 1.063 59.082 58.000 0.031 0.000 1.264 67 F CB -1.264 37.648 39.000 -0.147 0.000 1.001 67 F HN 0.218 nan 8.300 nan 0.000 0.479 68 N N 0.401 119.215 118.700 0.190 0.000 2.142 68 N HA -0.092 4.642 4.740 -0.011 0.000 0.186 68 N C 2.120 177.710 175.510 0.132 0.000 1.023 68 N CA 0.819 53.938 53.050 0.115 0.000 0.852 68 N CB -0.666 37.855 38.487 0.057 0.000 0.998 68 N HN 0.236 nan 8.380 nan 0.000 0.424 69 L N 0.460 121.782 121.223 0.164 0.000 2.046 69 L HA -0.079 4.255 4.340 -0.011 0.000 0.208 69 L C 2.318 179.312 176.870 0.206 0.000 1.077 69 L CA 1.090 56.076 54.840 0.245 0.000 0.747 69 L CB -0.465 41.708 42.059 0.189 0.000 0.896 69 L HN 0.116 nan 8.230 nan 0.000 0.432 70 A N -0.284 122.630 122.820 0.155 0.000 1.933 70 A HA -0.255 4.059 4.320 -0.011 0.000 0.218 70 A C 2.226 179.800 177.584 -0.017 0.000 1.175 70 A CA 1.848 53.899 52.037 0.023 0.000 0.628 70 A CB -0.434 18.597 19.000 0.051 0.000 0.814 70 A HN 0.458 nan 8.150 nan 0.000 0.444 71 E N -0.782 119.448 120.200 0.049 0.000 2.028 71 E HA -0.203 4.141 4.350 -0.011 0.000 0.191 71 E C 2.236 178.811 176.600 -0.042 0.000 0.988 71 E CA 1.280 57.679 56.400 -0.001 0.000 0.799 71 E CB -0.093 29.620 29.700 0.022 0.000 0.755 71 E HN 0.560 nan 8.360 nan 0.000 0.447 72 Q N -0.696 119.080 119.800 -0.039 0.000 2.083 72 Q HA -0.128 4.206 4.340 -0.011 0.000 0.198 72 Q C 1.794 177.637 176.000 -0.263 0.000 0.969 72 Q CA 1.514 57.217 55.803 -0.166 0.000 0.838 72 Q CB -0.064 28.545 28.738 -0.216 0.000 0.900 72 Q HN 0.534 nan 8.270 nan 0.000 0.436 73 H N -1.002 118.058 119.070 -0.017 0.000 2.553 73 H HA 0.196 4.744 4.556 -0.013 0.000 0.276 73 H C 1.543 176.842 175.328 -0.048 0.000 0.979 73 H CA 0.365 56.407 56.048 -0.009 0.000 1.268 73 H CB 0.518 30.293 29.762 0.022 0.000 1.450 73 H HN 0.005 nan 8.280 nan 0.000 0.527 74 L N -1.189 120.006 121.223 -0.047 0.000 2.664 74 L HA 0.343 4.677 4.340 -0.011 0.000 0.233 74 L C 1.218 177.877 176.870 -0.351 0.000 1.113 74 L CA 0.435 55.079 54.840 -0.327 0.000 0.896 74 L CB 0.539 42.144 42.059 -0.756 0.000 1.163 74 L HN 0.435 nan 8.230 nan 0.000 0.497 75 G N 1.344 110.033 108.800 -0.185 0.000 2.153 75 G HA2 -0.280 3.674 3.960 -0.011 0.000 0.252 75 G HA3 -0.280 3.674 3.960 -0.011 0.000 0.252 75 G C 0.127 174.935 174.900 -0.153 0.000 0.994 75 G CA -0.070 44.951 45.100 -0.131 0.000 0.698 75 G HN 0.236 nan 8.290 nan 0.000 0.521 76 L N 1.787 122.886 121.223 -0.207 0.000 2.260 76 L HA 0.454 4.787 4.340 -0.011 0.000 0.289 76 L C 1.358 178.219 176.870 -0.016 0.000 1.057 76 L CA -0.106 54.642 54.840 -0.153 0.000 0.811 76 L CB 1.306 43.211 42.059 -0.257 0.000 1.184 76 L HN 0.315 nan 8.230 nan 0.000 0.429 77 T N 2.387 116.942 114.554 0.001 0.000 2.926 77 T HA 0.054 4.398 4.350 -0.011 0.000 0.307 77 T C 0.433 175.164 174.700 0.051 0.000 1.059 77 T CA -0.382 61.724 62.100 0.010 0.000 1.122 77 T CB 0.422 69.280 68.868 -0.016 0.000 0.972 77 T HN 0.490 nan 8.240 nan 0.000 0.545 78 K N 4.580 124.956 120.400 -0.041 0.000 2.111 78 K HA 0.183 4.496 4.320 -0.011 0.000 0.249 78 K C 1.145 177.558 176.600 -0.312 0.000 1.157 78 K CA -0.172 55.997 56.287 -0.196 0.000 1.048 78 K CB -0.061 32.347 32.500 -0.154 0.000 1.498 78 K HN 0.620 nan 8.250 nan 0.000 0.344 79 L N 1.585 122.591 121.223 -0.361 0.000 2.217 79 L HA -0.048 4.285 4.340 -0.011 0.000 0.211 79 L C 0.750 177.333 176.870 -0.478 0.000 1.107 79 L CA 0.899 55.547 54.840 -0.321 0.000 0.783 79 L CB -0.157 41.800 42.059 -0.169 0.000 0.919 79 L HN 0.401 nan 8.230 nan 0.000 0.442 80 L N -0.597 120.095 121.223 -0.885 0.000 2.331 80 L HA 0.367 4.701 4.340 -0.011 0.000 0.275 80 L C -0.526 176.002 176.870 -0.570 0.000 1.022 80 L CA -0.706 53.674 54.840 -0.767 0.000 0.812 80 L CB 1.617 43.034 42.059 -1.071 0.000 1.257 80 L HN -0.153 nan 8.230 nan 0.000 0.435 81 D N 2.487 122.759 120.400 -0.214 0.000 2.232 81 D HA 0.255 4.889 4.640 -0.011 0.000 0.242 81 D C -1.930 174.428 176.300 0.097 0.000 1.093 81 D CA -2.030 51.952 54.000 -0.031 0.000 0.845 81 D CB 2.436 43.222 40.800 -0.023 0.000 1.124 81 D HN 0.148 nan 8.370 nan 0.000 0.467 82 P HA -0.146 nan 4.420 nan 0.000 0.216 82 P C 0.697 178.015 177.300 0.029 0.000 1.150 82 P CA 1.298 64.380 63.100 -0.030 0.000 0.843 82 P CB 0.319 31.678 31.700 -0.568 0.000 0.787 83 E N -0.732 119.525 120.200 0.094 0.000 2.153 83 E HA -0.166 4.177 4.350 -0.011 0.000 0.194 83 E C 1.387 178.045 176.600 0.097 0.000 0.988 83 E CA 0.891 57.375 56.400 0.140 0.000 0.811 83 E CB -0.500 29.287 29.700 0.144 0.000 0.746 83 E HN 0.382 nan 8.360 nan 0.000 0.466 84 D N 0.500 120.945 120.400 0.075 0.000 2.224 84 D HA -0.075 4.559 4.640 -0.011 0.000 0.205 84 D C 1.748 178.101 176.300 0.088 0.000 0.965 84 D CA 0.697 54.735 54.000 0.064 0.000 0.852 84 D CB 0.230 41.048 40.800 0.030 0.000 0.947 84 D HN 0.171 nan 8.370 nan 0.000 0.494 85 I N 0.794 121.434 120.570 0.117 0.000 3.035 85 I HA -0.083 4.081 4.170 -0.011 0.000 0.271 85 I C 2.144 178.356 176.117 0.158 0.000 1.190 85 I CA 0.602 62.004 61.300 0.171 0.000 1.472 85 I CB -0.824 37.340 38.000 0.274 0.000 1.116 85 I HN -0.103 nan 8.210 nan 0.000 0.443 86 S N 1.229 117.003 115.700 0.123 0.000 2.603 86 S HA 0.076 4.540 4.470 -0.011 0.000 0.220 86 S C 0.970 175.617 174.600 0.078 0.000 0.967 86 S CA -0.371 57.891 58.200 0.104 0.000 0.920 86 S CB -1.397 61.866 63.200 0.106 0.000 0.773 86 S HN 0.219 nan 8.310 nan 0.000 0.529 87 V N 0.012 119.972 119.914 0.076 0.000 3.432 87 V HA 0.225 4.338 4.120 -0.011 0.000 0.304 87 V C 1.146 177.242 176.094 0.003 0.000 1.107 87 V CA -0.084 62.246 62.300 0.050 0.000 1.153 87 V CB 0.072 31.934 31.823 0.066 0.000 1.072 87 V HN 0.081 nan 8.190 nan 0.000 0.485 88 D N -0.318 120.051 120.400 -0.051 0.000 2.123 88 D HA -0.079 4.555 4.640 -0.011 0.000 0.196 88 D C 0.810 176.840 176.300 -0.451 0.000 0.992 88 D CA 1.998 55.854 54.000 -0.239 0.000 0.833 88 D CB -0.262 40.383 40.800 -0.259 0.000 0.954 88 D HN 0.800 nan 8.370 nan 0.000 0.455 89 H N -0.034 119.078 119.070 0.070 0.000 2.569 89 H HA 0.243 4.795 4.556 -0.008 0.000 0.247 89 H C -2.088 173.288 175.328 0.081 0.000 1.346 89 H CA -1.349 54.744 56.048 0.075 0.000 1.502 89 H CB 1.074 30.872 29.762 0.059 0.000 1.512 89 H HN 0.134 nan 8.280 nan 0.000 0.502 90 P HA 0.033 nan 4.420 nan 0.000 0.275 90 P C 0.025 177.409 177.300 0.140 0.000 1.266 90 P CA -0.367 62.821 63.100 0.147 0.000 0.793 90 P CB 1.456 33.252 31.700 0.160 0.000 1.074 91 D N -0.825 119.636 120.400 0.101 0.000 2.295 91 D HA 0.011 4.645 4.640 -0.011 0.000 0.248 91 D C 1.227 177.567 176.300 0.066 0.000 1.154 91 D CA -0.144 53.900 54.000 0.073 0.000 0.857 91 D CB 0.590 41.413 40.800 0.039 0.000 1.117 91 D HN 0.369 nan 8.370 nan 0.000 0.468 92 E N 3.663 123.908 120.200 0.075 0.000 2.058 92 E HA -0.294 4.050 4.350 -0.011 0.000 0.194 92 E C 1.494 178.086 176.600 -0.012 0.000 0.997 92 E CA 1.099 57.542 56.400 0.072 0.000 0.801 92 E CB 0.158 29.917 29.700 0.098 0.000 0.746 92 E HN 0.523 nan 8.360 nan 0.000 0.450 93 K N 0.050 120.435 120.400 -0.024 0.000 2.057 93 K HA -0.131 4.183 4.320 -0.011 0.000 0.207 93 K C 2.250 178.797 176.600 -0.087 0.000 1.049 93 K CA 1.708 57.955 56.287 -0.067 0.000 0.931 93 K CB -0.048 32.424 32.500 -0.047 0.000 0.714 93 K HN 0.015 nan 8.250 nan 0.000 0.440 94 S N 1.095 116.760 115.700 -0.058 0.000 2.368 94 S HA -0.131 4.333 4.470 -0.011 0.000 0.225 94 S C 1.917 176.468 174.600 -0.082 0.000 1.030 94 S CA 1.444 59.602 58.200 -0.070 0.000 0.999 94 S CB -0.259 62.907 63.200 -0.056 0.000 0.844 94 S HN 0.284 nan 8.310 nan 0.000 0.459 95 I N 1.198 121.728 120.570 -0.066 0.000 2.252 95 I HA -0.162 4.002 4.170 -0.011 0.000 0.245 95 I C 2.071 178.046 176.117 -0.236 0.000 1.102 95 I CA 1.146 62.398 61.300 -0.080 0.000 1.385 95 I CB -0.356 37.609 38.000 -0.059 0.000 1.064 95 I HN 0.238 nan 8.210 nan 0.000 0.414 96 I N 0.277 120.641 120.570 -0.343 0.000 2.226 96 I HA -0.291 3.873 4.170 -0.011 0.000 0.245 96 I C 2.517 178.421 176.117 -0.355 0.000 1.100 96 I CA 1.557 62.521 61.300 -0.560 0.000 1.374 96 I CB -0.580 37.066 38.000 -0.590 0.000 1.057 96 I HN 0.240 nan 8.210 nan 0.000 0.413 97 T N -0.155 114.270 114.554 -0.215 0.000 2.720 97 T HA -0.262 4.082 4.350 -0.011 0.000 0.268 97 T C 1.763 176.393 174.700 -0.116 0.000 1.037 97 T CA 1.622 63.633 62.100 -0.149 0.000 1.144 97 T CB -0.416 68.395 68.868 -0.095 0.000 0.864 97 T HN 0.341 nan 8.240 nan 0.000 0.444 98 Y N 1.539 121.691 120.300 -0.248 0.000 2.220 98 Y HA -0.059 4.486 4.550 -0.009 0.000 0.291 98 Y C 2.309 178.040 175.900 -0.281 0.000 1.129 98 Y CA 0.450 58.392 58.100 -0.263 0.000 1.161 98 Y CB -0.564 37.692 38.460 -0.340 0.000 0.997 98 Y HN -0.037 nan 8.280 nan 0.000 0.522 99 V N -0.875 118.847 119.914 -0.320 0.000 2.407 99 V HA -0.301 3.813 4.120 -0.011 0.000 0.248 99 V C 2.353 178.296 176.094 -0.252 0.000 1.055 99 V CA 1.677 63.764 62.300 -0.355 0.000 1.049 99 V CB -0.893 30.708 31.823 -0.370 0.000 0.662 99 V HN 0.322 nan 8.190 nan 0.000 0.455 100 V N -0.451 119.279 119.914 -0.307 0.000 2.469 100 V HA -0.287 3.827 4.120 -0.011 0.000 0.251 100 V C 2.547 178.436 176.094 -0.341 0.000 1.064 100 V CA 2.563 64.652 62.300 -0.351 0.000 1.066 100 V CB -0.846 30.762 31.823 -0.358 0.000 0.667 100 V HN 0.594 nan 8.190 nan 0.000 0.461 101 T N -1.181 113.240 114.554 -0.221 0.000 2.821 101 T HA -0.152 4.192 4.350 -0.011 0.000 0.267 101 T C 1.746 176.430 174.700 -0.027 0.000 1.046 101 T CA 1.398 63.428 62.100 -0.116 0.000 1.139 101 T CB -0.246 68.528 68.868 -0.158 0.000 0.871 101 T HN 0.462 nan 8.240 nan 0.000 0.454 102 Y N 0.063 120.215 120.300 -0.246 0.000 2.163 102 Y HA -0.031 4.511 4.550 -0.013 0.000 0.288 102 Y C 2.181 178.093 175.900 0.019 0.000 1.136 102 Y CA 0.090 58.143 58.100 -0.079 0.000 1.147 102 Y CB -1.273 37.350 38.460 0.271 0.000 0.987 102 Y HN 0.318 nan 8.280 nan 0.000 0.509 103 Y N 0.404 120.613 120.300 -0.151 0.000 2.128 103 Y HA -0.293 4.250 4.550 -0.011 0.000 0.284 103 Y C 2.530 178.249 175.900 -0.302 0.000 1.154 103 Y CA 2.109 59.800 58.100 -0.682 0.000 1.149 103 Y CB -0.737 37.114 38.460 -1.014 0.000 0.976 103 Y HN 0.133 nan 8.280 nan 0.000 0.505 104 H N -1.527 117.305 119.070 -0.396 0.000 2.353 104 H HA -0.171 4.379 4.556 -0.010 0.000 0.300 104 H C 2.040 177.188 175.328 -0.300 0.000 1.090 104 H CA 1.676 57.476 56.048 -0.414 0.000 1.327 104 H CB -1.190 28.449 29.762 -0.206 0.000 1.383 104 H HN 0.567 nan 8.280 nan 0.000 0.508 105 Y N 0.487 120.642 120.300 -0.242 0.000 2.133 105 Y HA -0.214 4.331 4.550 -0.008 0.000 0.287 105 Y C 1.962 177.654 175.900 -0.347 0.000 1.134 105 Y CA 1.436 59.321 58.100 -0.359 0.000 1.133 105 Y CB -0.523 37.596 38.460 -0.568 0.000 0.987 105 Y HN -0.054 nan 8.280 nan 0.000 0.502 106 F N -0.631 119.274 119.950 -0.075 0.000 2.325 106 F HA -0.061 4.459 4.527 -0.013 0.000 0.299 106 F C 2.439 178.167 175.800 -0.119 0.000 1.090 106 F CA 1.280 59.151 58.000 -0.215 0.000 1.392 106 F CB -0.763 37.966 39.000 -0.451 0.000 1.053 106 F HN -0.074 nan 8.300 nan 0.000 0.521 107 S N -0.763 114.942 115.700 0.009 0.000 2.603 107 S HA 0.073 4.536 4.470 -0.011 0.000 0.220 107 S C 0.441 174.962 174.600 -0.131 0.000 0.967 107 S CA 0.218 58.381 58.200 -0.062 0.000 0.920 107 S CB -0.238 62.720 63.200 -0.404 0.000 0.773 107 S HN 0.192 nan 8.310 nan 0.000 0.529 108 K N 1.095 121.383 120.400 -0.186 0.000 2.422 108 K HA 0.513 4.826 4.320 -0.011 0.000 0.251 108 K C -0.296 176.176 176.600 -0.213 0.000 0.933 108 K CA -0.693 55.487 56.287 -0.178 0.000 0.798 108 K CB 2.063 34.445 32.500 -0.196 0.000 1.238 108 K HN 0.125 nan 8.250 nan 0.000 0.428 109 M N 0.000 119.507 119.600 -0.155 0.000 2.572 109 M HA 0.000 4.474 4.480 -0.011 0.000 0.227 109 M CA 0.000 55.211 55.300 -0.148 0.000 0.988 109 M CB 0.000 32.457 32.600 -0.238 0.000 1.302 109 M HN 0.000 nan 8.290 nan 0.000 0.411