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 2qqq_1_A DATA FIRST_RESID 3 DATA SEQUENCE IKELHVKTVK RGENVTMEcS MSKVTNKNNL AWYRQSFGKV PQYFVRYYSS DATA SEQUENCE NSGYKFAEGF KDSRFSMTVN DQKFDLNIIG AREDDGGEYF cGEVEGIIIK DATA SEQUENCE FTSGTRLQF 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.132 176.117 0.025 0.000 1.063 3 I CA 0.000 61.309 61.300 0.015 0.000 1.566 3 I CB 0.000 38.004 38.000 0.007 0.000 1.214 4 K N 6.341 126.761 120.400 0.033 0.000 2.412 4 K HA 0.223 4.533 4.320 -0.018 0.000 0.281 4 K C -0.437 176.199 176.600 0.060 0.000 1.027 4 K CA 0.419 56.736 56.287 0.049 0.000 0.989 4 K CB 0.494 33.028 32.500 0.057 0.000 0.935 4 K HN 0.526 nan 8.250 nan 0.000 0.475 5 E N 2.994 123.234 120.200 0.067 0.000 2.354 5 E HA 0.066 4.405 4.350 -0.018 0.000 0.269 5 E C -0.284 176.383 176.600 0.113 0.000 1.036 5 E CA -0.789 55.658 56.400 0.077 0.000 0.876 5 E CB 0.665 30.404 29.700 0.065 0.000 1.009 5 E HN 0.256 nan 8.360 nan 0.000 0.416 6 L N 2.788 124.086 121.223 0.125 0.000 2.483 6 L HA 0.008 4.338 4.340 -0.018 0.000 0.276 6 L C 0.315 177.283 176.870 0.164 0.000 1.213 6 L CA 0.546 55.488 54.840 0.171 0.000 0.843 6 L CB -0.228 41.934 42.059 0.172 0.000 1.107 6 L HN 0.503 nan 8.230 nan 0.000 0.487 7 H N 1.644 120.781 119.070 0.111 0.000 2.764 7 H HA 0.356 4.902 4.556 -0.017 0.000 0.341 7 H C -0.811 174.558 175.328 0.070 0.000 1.072 7 H CA -0.309 55.788 56.048 0.081 0.000 1.444 7 H CB 0.764 30.575 29.762 0.081 0.000 1.458 7 H HN 0.293 nan 8.280 nan 0.000 0.572 8 V N 6.470 126.059 119.914 -0.542 0.000 2.383 8 V HA 0.183 4.292 4.120 -0.018 0.000 0.275 8 V C 0.148 175.954 176.094 -0.479 0.000 1.036 8 V CA -0.635 61.452 62.300 -0.356 0.000 0.889 8 V CB 0.800 32.501 31.823 -0.204 0.000 0.985 8 V HN 0.720 nan 8.190 nan 0.000 0.459 9 K N 3.207 123.492 120.400 -0.192 0.000 2.339 9 K HA 0.523 4.832 4.320 -0.018 0.000 0.264 9 K C -0.386 176.132 176.600 -0.138 0.000 0.986 9 K CA -0.267 55.959 56.287 -0.101 0.000 0.866 9 K CB 1.108 33.614 32.500 0.010 0.000 1.103 9 K HN 0.743 nan 8.250 nan 0.000 0.441 10 T N 2.467 116.939 114.554 -0.138 0.000 2.829 10 T HA 0.434 4.773 4.350 -0.018 0.000 0.282 10 T C -1.184 173.385 174.700 -0.218 0.000 0.990 10 T CA -0.596 61.402 62.100 -0.170 0.000 1.028 10 T CB 1.514 70.317 68.868 -0.109 0.000 0.951 10 T HN 0.345 nan 8.240 nan 0.000 0.460 11 V N 2.706 122.405 119.914 -0.359 0.000 3.087 11 V HA 0.529 4.638 4.120 -0.018 0.000 0.306 11 V C -1.348 174.529 176.094 -0.361 0.000 1.187 11 V CA -0.974 61.086 62.300 -0.399 0.000 0.999 11 V CB 2.483 33.982 31.823 -0.540 0.000 1.049 11 V HN 0.782 nan 8.190 nan 0.000 0.431 12 K N 2.760 123.071 120.400 -0.148 0.000 2.118 12 K HA 0.601 4.910 4.320 -0.018 0.000 0.254 12 K C -0.616 176.079 176.600 0.157 0.000 0.961 12 K CA -0.885 55.424 56.287 0.037 0.000 0.876 12 K CB 1.276 33.788 32.500 0.020 0.000 1.077 12 K HN 0.511 nan 8.250 nan 0.000 0.440 13 R N 0.203 120.885 120.500 0.303 0.000 2.504 13 R HA -0.025 4.304 4.340 -0.018 0.000 0.291 13 R C 1.042 177.414 176.300 0.120 0.000 0.974 13 R CA 1.712 57.966 56.100 0.256 0.000 1.077 13 R CB -0.349 30.022 30.300 0.118 0.000 0.926 13 R HN 1.010 nan 8.270 nan 0.000 0.407 14 G N 1.368 110.228 108.800 0.100 0.000 2.175 14 G HA2 -0.301 3.648 3.960 -0.018 0.000 0.244 14 G HA3 -0.301 3.648 3.960 -0.018 0.000 0.244 14 G C 0.161 175.063 174.900 0.004 0.000 0.982 14 G CA 0.067 45.188 45.100 0.034 0.000 0.641 14 G HN 0.593 nan 8.290 nan 0.000 0.527 15 E N 0.417 120.616 120.200 -0.002 0.000 2.345 15 E HA 0.388 4.728 4.350 -0.018 0.000 0.259 15 E C -0.232 176.325 176.600 -0.072 0.000 1.117 15 E CA -0.753 55.621 56.400 -0.043 0.000 0.913 15 E CB 0.283 29.943 29.700 -0.067 0.000 1.057 15 E HN 0.250 nan 8.360 nan 0.000 0.432 16 N N 1.608 120.257 118.700 -0.084 0.000 2.426 16 N HA 0.236 4.966 4.740 -0.018 0.000 0.275 16 N C -0.783 174.648 175.510 -0.131 0.000 1.019 16 N CA -0.333 52.650 53.050 -0.110 0.000 0.941 16 N CB 1.615 40.048 38.487 -0.091 0.000 1.123 16 N HN 0.261 nan 8.380 nan 0.000 0.486 17 V N -0.785 119.024 119.914 -0.176 0.000 2.864 17 V HA 0.759 4.868 4.120 -0.018 0.000 0.314 17 V C 0.032 176.003 176.094 -0.206 0.000 1.073 17 V CA -0.671 61.516 62.300 -0.188 0.000 0.956 17 V CB 1.945 33.638 31.823 -0.216 0.000 1.023 17 V HN 0.506 nan 8.190 nan 0.000 0.435 18 T N 4.317 118.766 114.554 -0.176 0.000 2.841 18 T HA 0.665 5.004 4.350 -0.018 0.000 0.285 18 T C -0.504 174.093 174.700 -0.171 0.000 0.991 18 T CA -0.293 61.700 62.100 -0.178 0.000 0.966 18 T CB 1.344 70.141 68.868 -0.120 0.000 0.962 18 T HN 0.718 nan 8.240 nan 0.000 0.438 19 M N 2.614 122.071 119.600 -0.237 0.000 2.294 19 M HA 0.413 4.882 4.480 -0.018 0.000 0.335 19 M C -0.016 176.301 176.300 0.030 0.000 1.079 19 M CA -0.643 54.560 55.300 -0.162 0.000 0.982 19 M CB 1.836 34.214 32.600 -0.371 0.000 1.651 19 M HN 0.454 nan 8.290 nan 0.000 0.437 20 E N 1.366 121.682 120.200 0.193 0.000 2.204 20 E HA 0.479 4.818 4.350 -0.018 0.000 0.276 20 E C -1.462 175.396 176.600 0.430 0.000 0.974 20 E CA -0.552 55.998 56.400 0.251 0.000 0.815 20 E CB 2.525 32.277 29.700 0.087 0.000 1.119 20 E HN 0.664 nan 8.360 nan 0.000 0.393 21 c N 2.264 121.114 118.600 0.418 0.000 2.609 21 c HA 0.469 5.029 4.570 -0.018 0.000 0.313 21 c C -0.244 173.973 174.090 0.213 0.000 1.175 21 c CA -0.428 56.056 56.329 0.258 0.000 1.434 21 c CB 1.226 43.844 42.510 0.179 0.000 2.005 21 c HN 0.718 nan 8.230 nan 0.000 0.471 22 S N 5.745 121.518 115.700 0.122 0.000 2.480 22 S HA 0.386 4.846 4.470 -0.018 0.000 0.286 22 S C 1.088 175.727 174.600 0.065 0.000 1.180 22 S CA -0.624 57.634 58.200 0.096 0.000 1.075 22 S CB 0.814 64.051 63.200 0.062 0.000 0.996 22 S HN 0.788 nan 8.310 nan 0.000 0.487 23 M N 2.932 122.576 119.600 0.074 0.000 2.549 23 M HA 0.029 4.498 4.480 -0.018 0.000 0.260 23 M C 0.797 177.093 176.300 -0.006 0.000 1.076 23 M CA 0.466 55.779 55.300 0.023 0.000 1.090 23 M CB -1.697 30.932 32.600 0.048 0.000 1.418 23 M HN 0.557 nan 8.290 nan 0.000 0.486 24 S N 1.733 117.438 115.700 0.010 0.000 2.552 24 S HA 0.031 4.491 4.470 -0.018 0.000 0.289 24 S C 1.002 175.592 174.600 -0.017 0.000 1.304 24 S CA -0.031 58.168 58.200 -0.001 0.000 1.063 24 S CB 0.290 63.495 63.200 0.010 0.000 0.848 24 S HN 0.386 nan 8.310 nan 0.000 0.499 25 K N -1.275 119.110 120.400 -0.024 0.000 3.363 25 K HA -0.193 4.116 4.320 -0.018 0.000 0.313 25 K C -0.241 176.327 176.600 -0.054 0.000 1.259 25 K CA 0.603 56.869 56.287 -0.034 0.000 0.942 25 K CB -1.980 30.506 32.500 -0.024 0.000 1.229 25 K HN 0.417 nan 8.250 nan 0.000 0.440 26 V N 1.334 121.206 119.914 -0.069 0.000 2.637 26 V HA -0.035 4.074 4.120 -0.018 0.000 0.296 26 V C 1.647 177.674 176.094 -0.111 0.000 1.046 26 V CA 0.771 63.006 62.300 -0.108 0.000 1.066 26 V CB 1.523 33.255 31.823 -0.151 0.000 0.968 26 V HN 0.293 nan 8.190 nan 0.000 0.483 27 T N 3.083 117.566 114.554 -0.118 0.000 2.980 27 T HA 0.032 4.371 4.350 -0.018 0.000 0.239 27 T C 0.797 175.421 174.700 -0.127 0.000 1.011 27 T CA 0.430 62.468 62.100 -0.104 0.000 1.171 27 T CB -0.059 68.757 68.868 -0.087 0.000 0.873 27 T HN 0.568 nan 8.240 nan 0.000 0.431 28 N N 1.291 119.903 118.700 -0.147 0.000 2.706 28 N HA 0.263 4.992 4.740 -0.018 0.000 0.240 28 N C 0.559 175.922 175.510 -0.245 0.000 1.039 28 N CA -0.266 52.686 53.050 -0.164 0.000 0.888 28 N CB 0.646 39.063 38.487 -0.116 0.000 1.128 28 N HN 0.050 nan 8.380 nan 0.000 0.512 29 K N 1.642 121.820 120.400 -0.370 0.000 2.107 29 K HA -0.234 4.075 4.320 -0.018 0.000 0.211 29 K C 0.842 177.132 176.600 -0.516 0.000 1.049 29 K CA 1.861 57.742 56.287 -0.676 0.000 0.927 29 K CB -0.107 31.702 32.500 -1.152 0.000 0.714 29 K HN 0.602 nan 8.250 nan 0.000 0.452 30 N N 0.370 118.907 118.700 -0.271 0.000 2.513 30 N HA -0.117 4.612 4.740 -0.018 0.000 0.187 30 N C 0.670 176.182 175.510 0.003 0.000 1.056 30 N CA 0.709 53.744 53.050 -0.025 0.000 0.907 30 N CB -0.032 38.450 38.487 -0.009 0.000 0.954 30 N HN 0.302 nan 8.380 nan 0.000 0.445 31 N N -0.092 118.562 118.700 -0.077 0.000 2.204 31 N HA 0.103 4.832 4.740 -0.018 0.000 0.219 31 N C -0.938 174.535 175.510 -0.061 0.000 1.151 31 N CA -0.306 52.715 53.050 -0.047 0.000 0.867 31 N CB 0.720 39.165 38.487 -0.069 0.000 1.043 31 N HN 0.046 nan 8.380 nan 0.000 0.516 32 L N 1.423 122.568 121.223 -0.130 0.000 2.325 32 L HA 0.705 5.034 4.340 -0.018 0.000 0.279 32 L C -0.617 176.211 176.870 -0.070 0.000 1.054 32 L CA -0.206 54.490 54.840 -0.240 0.000 0.804 32 L CB 1.193 42.886 42.059 -0.610 0.000 1.200 32 L HN -0.039 nan 8.230 nan 0.000 0.436 33 A N 3.165 126.043 122.820 0.095 0.000 2.608 33 A HA 0.595 4.904 4.320 -0.018 0.000 0.292 33 A C -2.203 175.671 177.584 0.484 0.000 1.066 33 A CA -0.654 51.640 52.037 0.427 0.000 0.676 33 A CB 0.317 19.619 19.000 0.504 0.000 1.277 33 A HN 0.658 nan 8.150 nan 0.000 0.413 34 W N -0.107 121.461 121.300 0.447 0.000 2.512 34 W HA 0.699 5.348 4.660 -0.017 0.000 0.335 34 W C -0.870 175.788 176.519 0.232 0.000 1.088 34 W CA 0.328 57.938 57.345 0.442 0.000 1.236 34 W CB 1.296 30.972 29.460 0.360 0.000 1.307 34 W HN 0.606 nan 8.180 nan 0.000 0.567 35 Y N 1.469 122.151 120.300 0.637 0.000 2.468 35 Y HA 0.529 5.068 4.550 -0.019 0.000 0.342 35 Y C 0.029 175.967 175.900 0.064 0.000 1.021 35 Y CA -1.532 56.809 58.100 0.402 0.000 1.079 35 Y CB 1.967 40.738 38.460 0.518 0.000 1.226 35 Y HN 0.267 nan 8.280 nan 0.000 0.460 36 R N 2.580 122.988 120.500 -0.154 0.000 2.513 36 R HA 0.400 4.729 4.340 -0.018 0.000 0.301 36 R C -1.558 174.445 176.300 -0.495 0.000 0.968 36 R CA -0.655 55.006 56.100 -0.732 0.000 0.872 36 R CB 1.382 30.928 30.300 -1.257 0.000 1.177 36 R HN 0.814 nan 8.270 nan 0.000 0.444 37 Q N 3.404 122.863 119.800 -0.568 0.000 2.363 37 Q HA 0.279 4.608 4.340 -0.018 0.000 0.265 37 Q C -1.181 174.654 176.000 -0.274 0.000 1.032 37 Q CA -0.500 55.132 55.803 -0.284 0.000 0.746 37 Q CB 1.799 30.484 28.738 -0.089 0.000 1.237 37 Q HN 0.718 nan 8.270 nan 0.000 0.475 38 S N 3.019 118.607 115.700 -0.186 0.000 2.576 38 S HA 0.163 4.622 4.470 -0.018 0.000 0.276 38 S C -0.213 174.393 174.600 0.010 0.000 1.339 38 S CA -0.427 57.730 58.200 -0.071 0.000 1.039 38 S CB 0.239 63.416 63.200 -0.037 0.000 0.902 38 S HN 0.569 nan 8.310 nan 0.000 0.516 39 F N 2.339 122.265 119.950 -0.041 0.000 2.608 39 F HA 0.387 4.906 4.527 -0.014 0.000 0.380 39 F C 1.399 177.194 175.800 -0.008 0.000 1.083 39 F CA 1.291 59.283 58.000 -0.014 0.000 1.266 39 F CB -0.138 38.863 39.000 0.001 0.000 1.076 39 F HN 0.804 nan 8.300 nan 0.000 0.574 40 G N 3.221 111.698 108.800 -0.539 0.000 2.176 40 G HA2 -0.221 3.728 3.960 -0.018 0.000 0.253 40 G HA3 -0.221 3.728 3.960 -0.018 0.000 0.253 40 G C 0.031 174.847 174.900 -0.141 0.000 0.979 40 G CA 0.061 44.961 45.100 -0.334 0.000 0.641 40 G HN 0.579 nan 8.290 nan 0.000 0.530 41 K N -0.279 120.054 120.400 -0.110 0.000 2.295 41 K HA 0.742 5.051 4.320 -0.018 0.000 0.239 41 K C 0.141 176.714 176.600 -0.045 0.000 0.991 41 K CA -0.945 55.311 56.287 -0.052 0.000 0.845 41 K CB 2.061 34.544 32.500 -0.029 0.000 1.197 41 K HN 0.165 nan 8.250 nan 0.000 0.441 42 V N 3.010 122.918 119.914 -0.009 0.000 2.775 42 V HA 0.154 4.264 4.120 -0.018 0.000 0.299 42 V C -2.029 174.095 176.094 0.050 0.000 1.062 42 V CA -1.717 60.595 62.300 0.020 0.000 1.063 42 V CB 1.175 33.018 31.823 0.033 0.000 0.994 42 V HN 0.563 nan 8.190 nan 0.000 0.483 43 P HA 0.206 nan 4.420 nan 0.000 0.270 43 P C -1.277 176.155 177.300 0.220 0.000 1.223 43 P CA -0.120 63.083 63.100 0.171 0.000 0.785 43 P CB 0.342 32.231 31.700 0.316 0.000 0.923 44 Q N 0.747 120.684 119.800 0.229 0.000 2.305 44 Q HA 0.201 4.530 4.340 -0.018 0.000 0.271 44 Q C -0.953 175.196 176.000 0.248 0.000 1.046 44 Q CA -0.858 55.092 55.803 0.246 0.000 0.798 44 Q CB 1.807 30.607 28.738 0.104 0.000 1.286 44 Q HN 0.444 nan 8.270 nan 0.000 0.435 45 Y N 2.319 122.664 120.300 0.075 0.000 2.944 45 Y HA -0.193 4.347 4.550 -0.018 0.000 0.340 45 Y C -0.141 175.721 175.900 -0.063 0.000 1.275 45 Y CA 1.016 58.902 58.100 -0.357 0.000 1.590 45 Y CB 0.148 38.505 38.460 -0.172 0.000 1.218 45 Y HN 0.712 nan 8.280 nan 0.000 0.576 46 F N 5.295 124.657 119.950 -0.979 0.000 2.581 46 F HA 0.416 4.934 4.527 -0.016 0.000 0.278 46 F C -0.689 174.641 175.800 -0.783 0.000 1.000 46 F CA 0.641 58.208 58.000 -0.723 0.000 1.230 46 F CB 0.372 39.130 39.000 -0.403 0.000 1.008 46 F HN 0.320 nan 8.300 nan 0.000 0.695 47 V N 2.020 121.426 119.914 -0.846 0.000 3.023 47 V HA 0.458 4.567 4.120 -0.018 0.000 0.294 47 V C -1.600 174.416 176.094 -0.130 0.000 1.324 47 V CA -0.659 61.216 62.300 -0.709 0.000 0.979 47 V CB 2.097 33.216 31.823 -1.174 0.000 1.093 47 V HN 0.364 nan 8.190 nan 0.000 0.434 48 R N 4.501 125.059 120.500 0.096 0.000 2.803 48 R HA 0.617 4.946 4.340 -0.018 0.000 0.276 48 R C -1.041 175.578 176.300 0.533 0.000 0.978 48 R CA -0.732 55.628 56.100 0.432 0.000 0.939 48 R CB 1.437 32.021 30.300 0.472 0.000 1.179 48 R HN 0.729 nan 8.270 nan 0.000 0.472 49 Y N 2.008 122.615 120.300 0.512 0.000 2.811 49 Y HA 0.007 4.546 4.550 -0.018 0.000 0.334 49 Y C -1.165 174.951 175.900 0.360 0.000 1.247 49 Y CA 0.917 59.280 58.100 0.440 0.000 1.526 49 Y CB 0.319 38.828 38.460 0.083 0.000 1.284 49 Y HN 0.644 nan 8.280 nan 0.000 0.586 50 Y N 4.426 124.612 120.300 -0.190 0.000 2.278 50 Y HA 0.286 4.826 4.550 -0.017 0.000 0.328 50 Y C -0.727 175.032 175.900 -0.236 0.000 1.166 50 Y CA -0.964 57.087 58.100 -0.082 0.000 1.211 50 Y CB 0.599 39.045 38.460 -0.023 0.000 1.167 50 Y HN 0.591 nan 8.280 nan 0.000 0.434 51 S N 4.316 119.796 115.700 -0.365 0.000 2.555 51 S HA 0.456 4.915 4.470 -0.018 0.000 0.293 51 S C -0.221 174.168 174.600 -0.352 0.000 1.248 51 S CA 0.849 58.885 58.200 -0.272 0.000 1.096 51 S CB -0.213 62.926 63.200 -0.101 0.000 0.881 51 S HN 0.793 nan 8.310 nan 0.000 0.498 52 S N 2.289 117.880 115.700 -0.182 0.000 2.660 52 S HA 0.271 4.730 4.470 -0.018 0.000 0.264 52 S C 0.376 174.944 174.600 -0.053 0.000 1.131 52 S CA -1.091 57.055 58.200 -0.090 0.000 0.846 52 S CB 0.339 63.558 63.200 0.030 0.000 1.151 52 S HN 0.477 nan 8.310 nan 0.000 0.486 53 N N 1.358 120.040 118.700 -0.028 0.000 2.069 53 N HA -0.157 4.572 4.740 -0.018 0.000 0.191 53 N C 1.939 177.424 175.510 -0.042 0.000 1.031 53 N CA 1.723 54.758 53.050 -0.025 0.000 0.852 53 N CB -0.300 38.178 38.487 -0.015 0.000 1.018 53 N HN 0.713 nan 8.380 nan 0.000 0.423 54 S N -0.411 115.228 115.700 -0.101 0.000 2.383 54 S HA 0.046 4.505 4.470 -0.018 0.000 0.227 54 S C 1.835 176.354 174.600 -0.135 0.000 1.026 54 S CA 0.938 59.013 58.200 -0.209 0.000 0.981 54 S CB -0.399 62.457 63.200 -0.573 0.000 0.818 54 S HN 0.547 nan 8.310 nan 0.000 0.472 55 G N 0.509 109.228 108.800 -0.135 0.000 2.176 55 G HA2 -0.214 3.735 3.960 -0.018 0.000 0.253 55 G HA3 -0.214 3.735 3.960 -0.018 0.000 0.253 55 G C -0.055 174.802 174.900 -0.071 0.000 0.979 55 G CA 0.401 45.412 45.100 -0.149 0.000 0.641 55 G HN 1.200 nan 8.290 nan 0.000 0.530 56 Y N -2.624 117.659 120.300 -0.028 0.000 2.677 56 Y HA 0.799 5.339 4.550 -0.018 0.000 0.334 56 Y C -0.747 175.107 175.900 -0.077 0.000 1.196 56 Y CA -1.412 56.672 58.100 -0.026 0.000 1.059 56 Y CB 1.024 39.409 38.460 -0.125 0.000 1.315 56 Y HN 0.224 nan 8.280 nan 0.000 0.455 57 K N 2.330 122.715 120.400 -0.026 0.000 2.619 57 K HA 0.467 4.777 4.320 -0.018 0.000 0.251 57 K C -2.097 174.386 176.600 -0.194 0.000 0.987 57 K CA -0.467 55.697 56.287 -0.205 0.000 0.844 57 K CB 1.185 33.384 32.500 -0.502 0.000 1.237 57 K HN 0.624 nan 8.250 nan 0.000 0.447 58 F N 2.128 122.022 119.950 -0.095 0.000 2.444 58 F HA 0.323 4.839 4.527 -0.018 0.000 0.331 58 F C 1.198 176.902 175.800 -0.160 0.000 1.167 58 F CA 0.228 58.103 58.000 -0.208 0.000 1.262 58 F CB 0.853 39.774 39.000 -0.133 0.000 1.196 58 F HN 0.619 nan 8.300 nan 0.000 0.583 59 A N 2.022 124.801 122.820 -0.069 0.000 2.555 59 A HA -0.013 4.296 4.320 -0.018 0.000 0.233 59 A C 1.489 179.164 177.584 0.152 0.000 1.060 59 A CA -0.127 51.940 52.037 0.049 0.000 0.759 59 A CB -0.084 18.903 19.000 -0.022 0.000 0.995 59 A HN 0.968 nan 8.150 nan 0.000 0.506 60 E N 1.799 122.091 120.200 0.154 0.000 2.153 60 E HA -0.160 4.180 4.350 -0.018 0.000 0.194 60 E C 1.746 178.417 176.600 0.118 0.000 0.988 60 E CA 1.079 57.547 56.400 0.114 0.000 0.811 60 E CB -0.150 29.606 29.700 0.093 0.000 0.746 60 E HN 0.884 nan 8.360 nan 0.000 0.466 61 G N -0.021 108.869 108.800 0.149 0.000 3.061 61 G HA2 -0.114 3.835 3.960 -0.018 0.000 0.208 61 G HA3 -0.114 3.835 3.960 -0.018 0.000 0.208 61 G C -0.154 174.863 174.900 0.195 0.000 1.175 61 G CA -0.350 44.837 45.100 0.144 0.000 0.812 61 G HN 0.078 nan 8.290 nan 0.000 0.523 62 F N 2.096 122.043 119.950 -0.005 0.000 2.347 62 F HA 0.413 4.927 4.527 -0.021 0.000 0.366 62 F C 0.467 176.206 175.800 -0.101 0.000 1.107 62 F CA -2.071 55.898 58.000 -0.051 0.000 1.058 62 F CB 1.030 39.977 39.000 -0.088 0.000 1.236 62 F HN 0.006 nan 8.300 nan 0.000 0.456 63 K N 3.852 123.880 120.400 -0.620 0.000 2.459 63 K HA 0.369 4.678 4.320 -0.018 0.000 0.218 63 K C -1.384 174.766 176.600 -0.749 0.000 1.067 63 K CA -0.479 55.483 56.287 -0.542 0.000 1.045 63 K CB 0.840 33.184 32.500 -0.260 0.000 1.623 63 K HN 0.393 nan 8.250 nan 0.000 0.509 64 D N 1.288 121.087 120.400 -1.001 0.000 2.365 64 D HA 0.085 4.715 4.640 -0.018 0.000 0.235 64 D C -0.229 175.898 176.300 -0.288 0.000 1.368 64 D CA -0.339 53.289 54.000 -0.619 0.000 1.001 64 D CB 1.786 42.204 40.800 -0.637 0.000 1.364 64 D HN 0.231 nan 8.370 nan 0.000 0.577 65 S N 1.876 117.474 115.700 -0.169 0.000 2.603 65 S HA -0.006 4.454 4.470 -0.018 0.000 0.229 65 S C 1.711 176.297 174.600 -0.024 0.000 0.972 65 S CA 0.305 58.447 58.200 -0.097 0.000 0.935 65 S CB 0.157 63.307 63.200 -0.083 0.000 0.769 65 S HN 0.417 nan 8.310 nan 0.000 0.536 66 R N -0.121 120.394 120.500 0.025 0.000 2.193 66 R HA 0.123 4.452 4.340 -0.018 0.000 0.213 66 R C -0.184 176.069 176.300 -0.078 0.000 1.055 66 R CA 0.529 56.616 56.100 -0.022 0.000 0.995 66 R CB -0.010 30.266 30.300 -0.040 0.000 0.893 66 R HN 0.286 nan 8.270 nan 0.000 0.459 67 F N 0.471 120.404 119.950 -0.029 0.000 2.384 67 F HA 0.210 4.724 4.527 -0.021 0.000 0.338 67 F C 0.801 176.620 175.800 0.032 0.000 1.103 67 F CA -0.119 57.890 58.000 0.015 0.000 1.157 67 F CB 1.428 40.471 39.000 0.071 0.000 1.167 67 F HN -0.061 nan 8.300 nan 0.000 0.529 68 S N 2.965 118.805 115.700 0.233 0.000 2.688 68 S HA 0.784 5.243 4.470 -0.018 0.000 0.275 68 S C -1.116 173.384 174.600 -0.167 0.000 1.175 68 S CA -1.126 57.192 58.200 0.197 0.000 0.818 68 S CB 1.945 65.223 63.200 0.129 0.000 1.157 68 S HN 0.520 nan 8.310 nan 0.000 0.482 69 M N 0.928 120.138 119.600 -0.649 0.000 2.619 69 M HA 0.495 4.964 4.480 -0.018 0.000 0.297 69 M C -1.253 174.790 176.300 -0.429 0.000 1.229 69 M CA -0.473 54.329 55.300 -0.830 0.000 0.860 69 M CB 2.774 34.460 32.600 -1.523 0.000 1.741 69 M HN 0.762 nan 8.290 nan 0.000 0.462 70 T N 1.963 116.369 114.554 -0.247 0.000 2.842 70 T HA 0.545 4.884 4.350 -0.018 0.000 0.308 70 T C -0.753 173.946 174.700 -0.001 0.000 1.041 70 T CA -0.465 61.600 62.100 -0.058 0.000 0.964 70 T CB 0.751 69.599 68.868 -0.032 0.000 0.972 70 T HN 0.358 nan 8.240 nan 0.000 0.460 71 V N 5.625 125.595 119.914 0.095 0.000 2.444 71 V HA 0.620 4.729 4.120 -0.018 0.000 0.294 71 V C -0.258 175.964 176.094 0.213 0.000 1.022 71 V CA -0.844 61.585 62.300 0.215 0.000 0.850 71 V CB 1.301 33.302 31.823 0.296 0.000 0.992 71 V HN 1.011 nan 8.190 nan 0.000 0.426 72 N N 2.172 121.006 118.700 0.223 0.000 3.633 72 N HA 0.328 5.057 4.740 -0.018 0.000 0.344 72 N C 0.400 176.018 175.510 0.180 0.000 1.627 72 N CA -0.622 52.536 53.050 0.180 0.000 0.754 72 N CB 0.373 38.932 38.487 0.120 0.000 2.450 72 N HN 0.124 nan 8.380 nan 0.000 0.592 73 D N -0.801 119.674 120.400 0.125 0.000 2.097 73 D HA -0.083 4.546 4.640 -0.018 0.000 0.195 73 D C 1.327 177.680 176.300 0.089 0.000 0.989 73 D CA 1.800 55.858 54.000 0.097 0.000 0.827 73 D CB -0.065 40.776 40.800 0.068 0.000 0.966 73 D HN 0.503 nan 8.370 nan 0.000 0.456 74 Q N -0.193 119.660 119.800 0.088 0.000 2.302 74 Q HA 0.180 4.509 4.340 -0.018 0.000 0.202 74 Q C 0.318 176.385 176.000 0.112 0.000 0.936 74 Q CA 0.797 56.648 55.803 0.080 0.000 0.886 74 Q CB 0.475 29.252 28.738 0.064 0.000 0.986 74 Q HN 0.085 nan 8.270 nan 0.000 0.487 75 K N -0.429 120.061 120.400 0.151 0.000 2.385 75 K HA 0.443 4.753 4.320 -0.018 0.000 0.248 75 K C -1.437 175.354 176.600 0.319 0.000 0.955 75 K CA -0.849 55.553 56.287 0.191 0.000 0.816 75 K CB 1.757 34.337 32.500 0.132 0.000 1.250 75 K HN -0.080 nan 8.250 nan 0.000 0.434 76 F N 2.294 122.347 119.950 0.172 0.000 2.646 76 F HA 0.287 4.803 4.527 -0.018 0.000 0.336 76 F C -1.329 174.701 175.800 0.384 0.000 1.437 76 F CA -0.651 57.495 58.000 0.245 0.000 1.142 76 F CB 0.559 39.694 39.000 0.226 0.000 1.530 76 F HN 0.373 nan 8.300 nan 0.000 0.591 77 D N 3.284 123.729 120.400 0.074 0.000 2.192 77 D HA 0.365 4.994 4.640 -0.018 0.000 0.246 77 D C -0.691 175.469 176.300 -0.234 0.000 1.042 77 D CA -0.076 53.959 54.000 0.058 0.000 0.847 77 D CB 2.787 43.595 40.800 0.013 0.000 1.186 77 D HN 0.387 nan 8.370 nan 0.000 0.461 78 L N 2.807 123.774 121.223 -0.427 0.000 2.289 78 L HA 0.361 4.690 4.340 -0.018 0.000 0.285 78 L C -0.483 176.149 176.870 -0.398 0.000 1.049 78 L CA -0.575 53.901 54.840 -0.606 0.000 0.804 78 L CB 0.651 42.051 42.059 -1.098 0.000 1.195 78 L HN 0.237 nan 8.230 nan 0.000 0.428 79 N N 5.677 124.209 118.700 -0.281 0.000 2.370 79 N HA 0.592 5.321 4.740 -0.018 0.000 0.303 79 N C -1.050 174.271 175.510 -0.316 0.000 1.103 79 N CA -0.408 52.492 53.050 -0.249 0.000 0.848 79 N CB 2.744 41.127 38.487 -0.172 0.000 1.235 79 N HN 0.412 nan 8.380 nan 0.000 0.496 80 I N 1.520 121.857 120.570 -0.389 0.000 2.533 80 I HA 0.428 4.588 4.170 -0.018 0.000 0.290 80 I C -0.365 175.565 176.117 -0.313 0.000 1.056 80 I CA -0.605 60.369 61.300 -0.544 0.000 1.057 80 I CB 2.148 39.724 38.000 -0.707 0.000 1.240 80 I HN 0.264 nan 8.210 nan 0.000 0.423 81 I N 4.843 125.264 120.570 -0.249 0.000 2.336 81 I HA 0.463 4.622 4.170 -0.018 0.000 0.292 81 I C 0.814 176.859 176.117 -0.119 0.000 0.991 81 I CA -0.059 61.154 61.300 -0.145 0.000 1.227 81 I CB 1.611 39.553 38.000 -0.096 0.000 1.366 81 I HN 0.888 nan 8.210 nan 0.000 0.466 82 G N 4.877 113.629 108.800 -0.079 0.000 2.291 82 G HA2 -0.121 3.828 3.960 -0.018 0.000 0.271 82 G HA3 -0.121 3.828 3.960 -0.018 0.000 0.271 82 G C 0.330 175.221 174.900 -0.015 0.000 1.099 82 G CA -0.149 44.928 45.100 -0.038 0.000 0.919 82 G HN 1.026 nan 8.290 nan 0.000 0.496 83 A N -0.156 122.660 122.820 -0.008 0.000 2.587 83 A HA 0.492 4.801 4.320 -0.018 0.000 0.235 83 A C 0.890 178.602 177.584 0.212 0.000 1.044 83 A CA 1.453 53.544 52.037 0.091 0.000 0.754 83 A CB 0.212 19.257 19.000 0.075 0.000 0.968 83 A HN 1.343 nan 8.150 nan 0.000 0.509 84 R N 1.589 122.221 120.500 0.220 0.000 2.750 84 R HA 0.367 4.696 4.340 -0.018 0.000 0.281 84 R C 1.079 177.283 176.300 -0.160 0.000 0.972 84 R CA -0.188 55.940 56.100 0.047 0.000 0.912 84 R CB 0.991 31.319 30.300 0.047 0.000 1.187 84 R HN 0.844 nan 8.270 nan 0.000 0.464 85 E N 1.652 121.542 120.200 -0.516 0.000 2.149 85 E HA -0.354 3.985 4.350 -0.018 0.000 0.215 85 E C 0.627 177.014 176.600 -0.354 0.000 1.055 85 E CA 2.512 58.448 56.400 -0.774 0.000 0.870 85 E CB -0.471 28.965 29.700 -0.441 0.000 0.764 85 E HN 0.814 nan 8.360 nan 0.000 0.463 86 D N -0.094 120.236 120.400 -0.117 0.000 2.363 86 D HA -0.088 4.541 4.640 -0.018 0.000 0.226 86 D C 0.635 177.011 176.300 0.126 0.000 1.020 86 D CA 0.531 54.536 54.000 0.008 0.000 0.892 86 D CB -0.141 40.669 40.800 0.017 0.000 0.900 86 D HN 0.132 nan 8.370 nan 0.000 0.531 87 D N 0.744 121.273 120.400 0.215 0.000 2.269 87 D HA 0.026 4.656 4.640 -0.018 0.000 0.208 87 D C 1.330 177.873 176.300 0.404 0.000 0.963 87 D CA 0.689 54.914 54.000 0.375 0.000 0.864 87 D CB -0.460 40.569 40.800 0.381 0.000 0.936 87 D HN 0.336 nan 8.370 nan 0.000 0.505 88 G N -0.574 108.468 108.800 0.403 0.000 2.491 88 G HA2 0.427 4.377 3.960 -0.018 0.000 0.238 88 G HA3 0.427 4.377 3.960 -0.018 0.000 0.238 88 G C 0.500 175.533 174.900 0.222 0.000 1.277 88 G CA 0.453 45.790 45.100 0.395 0.000 0.851 88 G HN 0.378 nan 8.290 nan 0.000 0.573 89 G N 0.549 109.463 108.800 0.189 0.000 2.368 89 G HA2 0.377 4.326 3.960 -0.018 0.000 0.269 89 G HA3 0.377 4.326 3.960 -0.018 0.000 0.269 89 G C -1.269 173.625 174.900 -0.010 0.000 1.291 89 G CA -0.801 44.316 45.100 0.027 0.000 0.903 89 G HN 0.678 nan 8.290 nan 0.000 0.483 90 E N -0.439 119.604 120.200 -0.262 0.000 2.199 90 E HA 0.582 4.921 4.350 -0.018 0.000 0.269 90 E C -1.715 174.346 176.600 -0.899 0.000 0.899 90 E CA -0.549 55.619 56.400 -0.387 0.000 0.772 90 E CB 2.381 31.889 29.700 -0.320 0.000 1.155 90 E HN 0.382 nan 8.360 nan 0.000 0.408 91 Y N 1.456 121.407 120.300 -0.580 0.000 2.376 91 Y HA 0.442 4.980 4.550 -0.020 0.000 0.340 91 Y C -0.690 175.150 175.900 -0.099 0.000 0.965 91 Y CA -0.821 57.082 58.100 -0.329 0.000 1.078 91 Y CB 1.133 39.561 38.460 -0.054 0.000 1.193 91 Y HN 0.388 nan 8.280 nan 0.000 0.452 92 F N 1.765 122.010 119.950 0.492 0.000 2.529 92 F HA 0.516 5.032 4.527 -0.018 0.000 0.320 92 F C -0.442 175.501 175.800 0.238 0.000 1.118 92 F CA -0.998 57.097 58.000 0.157 0.000 0.915 92 F CB 1.326 40.026 39.000 -0.500 0.000 1.161 92 F HN 0.389 nan 8.300 nan 0.000 0.445 93 c N 2.965 121.576 118.600 0.018 0.000 2.281 93 c HA 0.911 5.470 4.570 -0.018 0.000 0.325 93 c C 0.279 174.464 174.090 0.159 0.000 1.282 93 c CA -0.040 56.082 56.329 -0.345 0.000 1.640 93 c CB -0.504 41.391 42.510 -1.024 0.000 2.288 93 c HN 1.017 nan 8.230 nan 0.000 0.507 94 G N 3.982 112.898 108.800 0.193 0.000 2.612 94 G HA2 0.596 4.545 3.960 -0.018 0.000 0.298 94 G HA3 0.596 4.545 3.960 -0.018 0.000 0.298 94 G C -1.913 172.917 174.900 -0.117 0.000 1.336 94 G CA -0.229 44.840 45.100 -0.052 0.000 0.953 94 G HN 0.829 nan 8.290 nan 0.000 0.482 95 E N 0.827 120.906 120.200 -0.201 0.000 2.210 95 E HA 0.514 4.853 4.350 -0.018 0.000 0.266 95 E C -0.845 175.645 176.600 -0.184 0.000 0.883 95 E CA -0.627 55.673 56.400 -0.166 0.000 0.761 95 E CB 2.177 31.780 29.700 -0.163 0.000 1.156 95 E HN 0.223 nan 8.360 nan 0.000 0.412 96 V N 4.001 123.836 119.914 -0.132 0.000 2.530 96 V HA 0.228 4.337 4.120 -0.018 0.000 0.282 96 V C -0.029 176.000 176.094 -0.107 0.000 1.048 96 V CA -0.044 62.179 62.300 -0.129 0.000 0.997 96 V CB 1.222 32.993 31.823 -0.086 0.000 0.987 96 V HN 0.739 nan 8.190 nan 0.000 0.477 97 E N 3.290 123.425 120.200 -0.109 0.000 2.283 97 E HA 0.527 4.866 4.350 -0.018 0.000 0.258 97 E C 0.554 177.109 176.600 -0.076 0.000 0.893 97 E CA 0.421 56.769 56.400 -0.087 0.000 0.798 97 E CB 1.210 30.857 29.700 -0.087 0.000 1.242 97 E HN 0.889 nan 8.360 nan 0.000 0.414 98 G N 4.158 112.921 108.800 -0.062 0.000 2.595 98 G HA2 -0.342 3.607 3.960 -0.018 0.000 0.297 98 G HA3 -0.342 3.607 3.960 -0.018 0.000 0.297 98 G C 0.428 175.294 174.900 -0.055 0.000 1.181 98 G CA 0.634 45.702 45.100 -0.052 0.000 0.963 98 G HN 0.839 nan 8.290 nan 0.000 0.541 99 I N -0.619 119.915 120.570 -0.060 0.000 4.102 99 I HA 0.547 4.706 4.170 -0.018 0.000 0.325 99 I C -0.111 175.957 176.117 -0.081 0.000 1.471 99 I CA -0.738 60.526 61.300 -0.061 0.000 1.133 99 I CB 0.840 38.813 38.000 -0.046 0.000 1.184 99 I HN 0.274 nan 8.210 nan 0.000 0.451 100 I N 2.734 123.245 120.570 -0.099 0.000 2.362 100 I HA 0.370 4.529 4.170 -0.018 0.000 0.289 100 I C -0.251 175.751 176.117 -0.192 0.000 0.994 100 I CA -0.789 60.433 61.300 -0.131 0.000 1.158 100 I CB 1.990 39.922 38.000 -0.112 0.000 1.315 100 I HN 0.023 nan 8.210 nan 0.000 0.451 101 I N 6.917 127.319 120.570 -0.281 0.000 2.352 101 I HA 0.164 4.324 4.170 -0.018 0.000 0.290 101 I C 0.097 175.880 176.117 -0.557 0.000 1.036 101 I CA -0.300 60.716 61.300 -0.473 0.000 1.336 101 I CB 0.392 37.991 38.000 -0.669 0.000 1.407 101 I HN 0.512 nan 8.210 nan 0.000 0.497 102 K N 7.834 127.962 120.400 -0.454 0.000 2.293 102 K HA 0.356 4.665 4.320 -0.018 0.000 0.267 102 K C -1.071 175.322 176.600 -0.346 0.000 1.010 102 K CA -0.494 55.598 56.287 -0.325 0.000 0.875 102 K CB 1.097 33.495 32.500 -0.171 0.000 1.106 102 K HN 0.232 nan 8.250 nan 0.000 0.450 103 F N 1.916 121.808 119.950 -0.098 0.000 2.445 103 F HA 0.046 4.563 4.527 -0.016 0.000 0.359 103 F C 1.799 177.567 175.800 -0.053 0.000 1.101 103 F CA -0.232 57.722 58.000 -0.076 0.000 1.177 103 F CB 1.032 39.968 39.000 -0.106 0.000 1.110 103 F HN 0.599 nan 8.300 nan 0.000 0.522 104 T N -2.052 112.572 114.554 0.116 0.000 3.044 104 T HA 0.256 4.595 4.350 -0.018 0.000 0.250 104 T C 0.324 175.071 174.700 0.077 0.000 1.081 104 T CA 0.490 62.624 62.100 0.057 0.000 1.040 104 T CB -0.181 68.687 68.868 -0.000 0.000 0.962 104 T HN 0.521 nan 8.240 nan 0.000 0.506 105 S N -1.397 114.369 115.700 0.110 0.000 2.611 105 S HA 0.695 5.154 4.470 -0.018 0.000 0.270 105 S C -0.687 174.036 174.600 0.204 0.000 1.131 105 S CA -0.580 57.701 58.200 0.135 0.000 0.826 105 S CB 1.299 64.567 63.200 0.113 0.000 1.095 105 S HN 0.867 nan 8.310 nan 0.000 0.461 106 G N -0.224 108.744 108.800 0.279 0.000 2.684 106 G HA2 0.698 4.647 3.960 -0.018 0.000 0.290 106 G HA3 0.698 4.647 3.960 -0.018 0.000 0.290 106 G C -1.631 173.483 174.900 0.357 0.000 1.425 106 G CA -0.620 44.717 45.100 0.395 0.000 0.822 106 G HN 0.853 nan 8.290 nan 0.000 0.482 107 T N 0.142 114.908 114.554 0.354 0.000 2.881 107 T HA 0.466 4.805 4.350 -0.018 0.000 0.290 107 T C -0.162 174.654 174.700 0.194 0.000 1.000 107 T CA -0.590 61.672 62.100 0.270 0.000 0.978 107 T CB 1.777 70.790 68.868 0.243 0.000 0.997 107 T HN 0.577 nan 8.240 nan 0.000 0.443 108 R N 2.954 123.533 120.500 0.133 0.000 2.216 108 R HA 0.430 4.759 4.340 -0.018 0.000 0.332 108 R C -0.818 175.522 176.300 0.067 0.000 1.056 108 R CA -0.668 55.493 56.100 0.101 0.000 0.901 108 R CB 0.106 30.452 30.300 0.077 0.000 1.039 108 R HN 0.341 nan 8.270 nan 0.000 0.456 109 L N 5.698 126.987 121.223 0.109 0.000 2.260 109 L HA 0.269 4.599 4.340 -0.018 0.000 0.289 109 L C -0.799 176.095 176.870 0.040 0.000 1.057 109 L CA 0.312 55.173 54.840 0.034 0.000 0.811 109 L CB 1.175 43.273 42.059 0.065 0.000 1.184 109 L HN 0.746 nan 8.230 nan 0.000 0.429 110 Q N 3.205 122.959 119.800 -0.076 0.000 2.456 110 Q HA 0.596 4.925 4.340 -0.018 0.000 0.283 110 Q C -1.336 174.549 176.000 -0.192 0.000 1.084 110 Q CA -0.811 54.997 55.803 0.007 0.000 0.801 110 Q CB 1.660 30.413 28.738 0.026 0.000 1.434 110 Q HN 0.419 nan 8.270 nan 0.000 0.419 111 F N 0.000 119.940 119.950 -0.016 0.000 2.286 111 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 111 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 111 F CB 0.000 38.989 39.000 -0.019 0.000 1.145 111 F HN 0.000 nan 8.300 nan 0.000 0.574