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 2zok_1_H 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 0.000 176.186 176.117 0.115 0.000 1.063 1 I CA 0.000 61.320 61.300 0.033 0.000 1.566 1 I CB 0.000 38.011 38.000 0.018 0.000 1.214 2 Q N 2.466 122.336 119.800 0.116 0.000 2.303 2 Q HA 0.449 4.789 4.340 0.000 0.000 0.267 2 Q C -1.269 174.850 176.000 0.198 0.000 1.011 2 Q CA -0.387 55.523 55.803 0.178 0.000 0.740 2 Q CB 2.129 30.943 28.738 0.126 0.000 1.250 2 Q HN -0.002 nan 8.270 nan 0.000 0.458 3 K N 1.819 122.393 120.400 0.289 0.000 2.323 3 K HA 0.402 4.722 4.320 0.000 0.000 0.259 3 K C -0.758 175.977 176.600 0.225 0.000 0.947 3 K CA -0.605 55.820 56.287 0.230 0.000 0.819 3 K CB 1.910 34.548 32.500 0.231 0.000 1.109 3 K HN 0.411 nan 8.250 nan 0.000 0.429 4 T N 5.451 120.096 114.554 0.152 0.000 2.799 4 T HA 0.132 4.482 4.350 0.000 0.000 0.296 4 T C -2.268 172.467 174.700 0.058 0.000 0.947 4 T CA -1.223 60.941 62.100 0.105 0.000 1.141 4 T CB 0.340 69.261 68.868 0.088 0.000 0.891 4 T HN 0.296 nan 8.240 nan 0.000 0.533 5 P HA 0.079 nan 4.420 nan 0.000 0.268 5 P C -0.402 176.908 177.300 0.018 0.000 1.204 5 P CA -0.339 62.759 63.100 -0.002 0.000 0.768 5 P CB 0.523 32.099 31.700 -0.208 0.000 0.842 6 Q N 2.356 122.181 119.800 0.041 0.000 2.243 6 Q HA 0.484 4.824 4.340 0.000 0.000 0.252 6 Q C -0.056 175.952 176.000 0.013 0.000 0.909 6 Q CA -0.327 55.491 55.803 0.024 0.000 0.922 6 Q CB 1.180 29.930 28.738 0.020 0.000 1.215 6 Q HN 0.436 nan 8.270 nan 0.000 0.427 7 I N 1.735 122.327 120.570 0.038 0.000 2.465 7 I HA 0.268 4.438 4.170 0.000 0.000 0.291 7 I C -0.145 176.055 176.117 0.139 0.000 1.014 7 I CA -0.450 60.890 61.300 0.066 0.000 1.093 7 I CB 1.762 39.784 38.000 0.036 0.000 1.267 7 I HN 0.272 nan 8.210 nan 0.000 0.431 8 Q N 4.886 124.833 119.800 0.244 0.000 2.365 8 Q HA 0.723 5.063 4.340 0.000 0.000 0.269 8 Q C -1.400 174.841 176.000 0.402 0.000 1.061 8 Q CA -0.978 55.032 55.803 0.346 0.000 0.816 8 Q CB 3.556 32.540 28.738 0.410 0.000 1.325 8 Q HN 0.381 nan 8.270 nan 0.000 0.446 9 V N 3.283 123.421 119.914 0.373 0.000 2.487 9 V HA 0.613 4.733 4.120 0.000 0.000 0.298 9 V C -1.256 175.098 176.094 0.434 0.000 1.028 9 V CA -0.656 61.780 62.300 0.226 0.000 0.860 9 V CB 0.658 32.589 31.823 0.181 0.000 0.991 9 V HN 0.763 nan 8.190 nan 0.000 0.427 10 Y N 1.573 121.973 120.300 0.167 0.000 2.702 10 Y HA 0.717 5.267 4.550 0.000 0.000 0.336 10 Y C -0.327 175.584 175.900 0.019 0.000 1.203 10 Y CA -1.297 56.958 58.100 0.259 0.000 1.072 10 Y CB 0.751 39.318 38.460 0.178 0.000 1.327 10 Y HN 0.529 nan 8.280 nan 0.000 0.456 11 S N 1.048 116.877 115.700 0.214 0.000 2.616 11 S HA 0.416 4.886 4.470 0.000 0.000 0.277 11 S C 0.897 175.559 174.600 0.103 0.000 1.234 11 S CA -0.476 57.755 58.200 0.053 0.000 1.028 11 S CB 2.113 65.473 63.200 0.267 0.000 0.988 11 S HN 0.999 nan 8.310 nan 0.000 0.522 12 R N 0.759 121.234 120.500 -0.042 0.000 2.083 12 R HA -0.091 4.249 4.340 0.000 0.000 0.237 12 R C 0.197 176.295 176.300 -0.337 0.000 1.137 12 R CA 1.394 57.364 56.100 -0.216 0.000 0.951 12 R CB -0.140 29.948 30.300 -0.352 0.000 0.851 12 R HN 0.785 nan 8.270 nan 0.000 0.434 13 H N -0.889 118.238 119.070 0.096 0.000 2.771 13 H HA 0.335 4.891 4.556 0.000 0.000 0.367 13 H C -2.381 173.017 175.328 0.116 0.000 1.172 13 H CA -2.757 53.340 56.048 0.081 0.000 1.186 13 H CB 1.370 31.156 29.762 0.041 0.000 1.790 13 H HN 0.030 nan 8.280 nan 0.000 0.556 14 P HA 0.042 nan 4.420 nan 0.000 0.267 14 P C -2.376 175.032 177.300 0.180 0.000 1.209 14 P CA -0.917 62.294 63.100 0.184 0.000 0.763 14 P CB -0.212 31.564 31.700 0.125 0.000 0.816 15 P HA 0.166 nan 4.420 nan 0.000 0.276 15 P C -0.662 176.713 177.300 0.126 0.000 1.235 15 P CA 0.109 63.341 63.100 0.220 0.000 0.772 15 P CB 1.111 33.090 31.700 0.465 0.000 0.871 16 E N 2.274 122.510 120.200 0.059 0.000 2.224 16 E HA 0.238 4.588 4.350 0.000 0.000 0.265 16 E C -0.524 176.080 176.600 0.007 0.000 0.878 16 E CA -0.830 55.587 56.400 0.030 0.000 0.759 16 E CB 1.451 31.154 29.700 0.004 0.000 1.164 16 E HN 0.421 nan 8.360 nan 0.000 0.414 17 N N 1.129 119.846 118.700 0.029 0.000 2.359 17 N HA 0.036 4.776 4.740 0.000 0.000 0.261 17 N C 1.032 176.536 175.510 -0.009 0.000 1.267 17 N CA 1.268 54.331 53.050 0.021 0.000 0.864 17 N CB 0.375 38.887 38.487 0.041 0.000 1.063 17 N HN 0.864 nan 8.380 nan 0.000 0.474 18 G N 1.642 110.425 108.800 -0.028 0.000 2.317 18 G HA2 -0.332 3.628 3.960 0.000 0.000 0.227 18 G HA3 -0.332 3.628 3.960 0.000 0.000 0.227 18 G C 0.215 175.077 174.900 -0.063 0.000 1.042 18 G CA -0.128 44.952 45.100 -0.035 0.000 0.623 18 G HN 0.583 nan 8.290 nan 0.000 0.509 19 K N 2.219 122.571 120.400 -0.082 0.000 2.312 19 K HA 0.474 4.794 4.320 0.000 0.000 0.287 19 K C -2.421 174.085 176.600 -0.157 0.000 1.062 19 K CA -1.854 54.374 56.287 -0.099 0.000 0.934 19 K CB 0.889 33.339 32.500 -0.084 0.000 1.027 19 K HN 0.053 nan 8.250 nan 0.000 0.478 20 P HA 0.014 nan 4.420 nan 0.000 0.262 20 P C -0.958 176.259 177.300 -0.139 0.000 1.199 20 P CA 0.031 63.044 63.100 -0.146 0.000 0.763 20 P CB 0.586 32.240 31.700 -0.076 0.000 0.790 21 N N 2.895 121.469 118.700 -0.211 0.000 3.091 21 N HA 0.574 5.314 4.740 0.000 0.000 0.329 21 N C -1.218 174.367 175.510 0.126 0.000 1.430 21 N CA -0.716 52.292 53.050 -0.069 0.000 0.755 21 N CB 1.216 39.550 38.487 -0.255 0.000 1.626 21 N HN 0.084 nan 8.380 nan 0.000 0.614 22 I N 1.332 122.060 120.570 0.264 0.000 2.533 22 I HA 0.324 4.494 4.170 0.000 0.000 0.290 22 I C -0.959 175.163 176.117 0.009 0.000 1.056 22 I CA -0.687 60.732 61.300 0.197 0.000 1.057 22 I CB 2.306 40.347 38.000 0.068 0.000 1.240 22 I HN 0.305 nan 8.210 nan 0.000 0.423 23 L N 7.303 128.297 121.223 -0.383 0.000 2.275 23 L HA 0.523 4.863 4.340 0.000 0.000 0.288 23 L C -0.630 175.927 176.870 -0.521 0.000 1.046 23 L CA 0.062 54.361 54.840 -0.902 0.000 0.805 23 L CB 0.558 41.587 42.059 -1.717 0.000 1.193 23 L HN 0.488 nan 8.230 nan 0.000 0.426 24 N N 3.348 121.684 118.700 -0.607 0.000 2.405 24 N HA 0.399 5.139 4.740 0.000 0.000 0.299 24 N C -1.374 173.847 175.510 -0.480 0.000 1.075 24 N CA -0.312 52.414 53.050 -0.540 0.000 0.884 24 N CB 1.907 39.870 38.487 -0.873 0.000 1.194 24 N HN 0.607 nan 8.380 nan 0.000 0.491 25 c N 3.880 122.362 118.600 -0.196 0.000 2.344 25 c HA 0.426 4.996 4.570 0.000 0.000 0.326 25 c C -1.098 173.079 174.090 0.144 0.000 1.201 25 c CA -0.742 55.559 56.329 -0.046 0.000 1.410 25 c CB -1.261 41.219 42.510 -0.050 0.000 2.070 25 c HN 0.657 nan 8.230 nan 0.000 0.445 26 Y N 5.807 126.173 120.300 0.110 0.000 2.342 26 Y HA 0.683 5.233 4.550 0.000 0.000 0.338 26 Y C -0.700 175.316 175.900 0.192 0.000 0.965 26 Y CA -0.651 57.571 58.100 0.204 0.000 1.159 26 Y CB 1.242 39.906 38.460 0.339 0.000 1.157 26 Y HN 0.523 nan 8.280 nan 0.000 0.486 27 V N 6.682 126.596 119.914 0.000 0.000 2.444 27 V HA 0.618 4.738 4.120 0.000 0.000 0.294 27 V C -0.219 175.929 176.094 0.091 0.000 1.022 27 V CA -0.346 61.959 62.300 0.008 0.000 0.850 27 V CB 1.515 33.338 31.823 -0.001 0.000 0.992 27 V HN 0.899 nan 8.190 nan 0.000 0.426 28 T N 0.663 115.244 114.554 0.045 0.000 2.804 28 T HA 0.570 4.920 4.350 0.000 0.000 0.290 28 T C -0.190 174.603 174.700 0.155 0.000 1.099 28 T CA -0.670 61.449 62.100 0.032 0.000 1.011 28 T CB 1.857 70.562 68.868 -0.272 0.000 1.291 28 T HN 0.540 nan 8.240 nan 0.000 0.523 29 Q N -0.201 119.627 119.800 0.046 0.000 2.494 29 Q HA -0.160 4.180 4.340 0.000 0.000 0.272 29 Q C -0.851 175.233 176.000 0.140 0.000 1.145 29 Q CA 0.709 56.549 55.803 0.062 0.000 0.943 29 Q CB -2.102 26.670 28.738 0.056 0.000 1.338 29 Q HN 0.715 nan 8.270 nan 0.000 0.492 30 F N -2.202 117.793 119.950 0.075 0.000 2.523 30 F HA 0.886 5.413 4.527 0.000 0.000 0.329 30 F C -0.058 175.881 175.800 0.232 0.000 1.061 30 F CA -1.112 56.886 58.000 -0.002 0.000 0.967 30 F CB 1.521 40.304 39.000 -0.361 0.000 1.218 30 F HN 0.001 nan 8.300 nan 0.000 0.480 31 H N 1.441 120.765 119.070 0.423 0.000 3.137 31 H HA 0.301 4.857 4.556 0.000 0.000 0.336 31 H C -3.128 172.481 175.328 0.470 0.000 1.055 31 H CA -1.339 54.966 56.048 0.428 0.000 1.349 31 H CB 3.117 33.048 29.762 0.282 0.000 1.939 31 H HN 0.527 nan 8.280 nan 0.000 0.487 32 P HA 0.192 nan 4.420 nan 0.000 0.277 32 P C -2.304 175.008 177.300 0.020 0.000 1.271 32 P CA -1.307 61.829 63.100 0.061 0.000 0.795 32 P CB 1.301 33.042 31.700 0.070 0.000 1.101 33 P HA -0.118 nan 4.420 nan 0.000 0.221 33 P C 0.819 178.101 177.300 -0.030 0.000 1.150 33 P CA 1.191 63.935 63.100 -0.593 0.000 0.800 33 P CB -0.410 30.418 31.700 -1.455 0.000 0.787 34 H N 0.911 119.934 119.070 -0.078 0.000 3.070 34 H HA 0.201 4.757 4.556 0.000 0.000 0.313 34 H C -0.309 175.043 175.328 0.040 0.000 0.997 34 H CA 0.728 56.756 56.048 -0.033 0.000 1.438 34 H CB -0.061 29.657 29.762 -0.073 0.000 1.455 34 H HN 0.037 nan 8.280 nan 0.000 0.575 35 I N 4.232 124.414 120.570 -0.648 0.000 2.882 35 I HA 0.158 4.328 4.170 0.000 0.000 0.298 35 I C -1.417 174.419 176.117 -0.468 0.000 1.462 35 I CA -0.567 60.478 61.300 -0.426 0.000 1.000 35 I CB 2.243 39.943 38.000 -0.501 0.000 1.340 35 I HN 0.619 nan 8.210 nan 0.000 0.462 36 E N 6.991 127.014 120.200 -0.296 0.000 2.191 36 E HA 0.548 4.898 4.350 0.000 0.000 0.263 36 E C -1.350 175.154 176.600 -0.160 0.000 0.881 36 E CA -0.497 55.782 56.400 -0.202 0.000 0.757 36 E CB 2.461 32.087 29.700 -0.123 0.000 1.147 36 E HN 0.351 nan 8.360 nan 0.000 0.414 37 I N 2.768 123.253 120.570 -0.141 0.000 2.389 37 I HA 0.214 4.384 4.170 0.000 0.000 0.288 37 I C -0.278 175.784 176.117 -0.092 0.000 0.999 37 I CA -0.523 60.706 61.300 -0.118 0.000 1.129 37 I CB 1.428 39.361 38.000 -0.111 0.000 1.288 37 I HN 0.326 nan 8.210 nan 0.000 0.444 38 Q N 6.598 126.347 119.800 -0.086 0.000 2.342 38 Q HA 0.646 4.986 4.340 0.000 0.000 0.267 38 Q C -1.068 174.883 176.000 -0.082 0.000 1.038 38 Q CA -0.807 54.950 55.803 -0.076 0.000 0.832 38 Q CB 3.190 31.888 28.738 -0.067 0.000 1.323 38 Q HN 0.552 nan 8.270 nan 0.000 0.448 39 M N 3.024 122.579 119.600 -0.076 0.000 2.336 39 M HA 0.518 4.998 4.480 0.000 0.000 0.342 39 M C -0.974 175.294 176.300 -0.054 0.000 1.128 39 M CA -0.573 54.682 55.300 -0.075 0.000 1.016 39 M CB 1.168 33.716 32.600 -0.087 0.000 1.665 39 M HN 0.372 nan 8.290 nan 0.000 0.445 40 L N 2.589 123.782 121.223 -0.050 0.000 2.385 40 L HA 0.564 4.904 4.340 0.000 0.000 0.273 40 L C -0.475 176.347 176.870 -0.081 0.000 0.990 40 L CA -0.659 54.147 54.840 -0.057 0.000 0.821 40 L CB 2.170 44.182 42.059 -0.077 0.000 1.279 40 L HN 0.622 nan 8.230 nan 0.000 0.412 41 K N 3.489 123.808 120.400 -0.135 0.000 2.339 41 K HA 0.307 4.627 4.320 0.000 0.000 0.264 41 K C -0.267 176.208 176.600 -0.207 0.000 0.986 41 K CA -0.424 55.652 56.287 -0.351 0.000 0.866 41 K CB 0.631 32.954 32.500 -0.294 0.000 1.103 41 K HN 0.662 nan 8.250 nan 0.000 0.441 42 N N 3.256 121.844 118.700 -0.187 0.000 2.721 42 N HA -0.224 4.516 4.740 0.000 0.000 0.249 42 N C 0.523 176.027 175.510 -0.010 0.000 1.072 42 N CA 1.435 54.448 53.050 -0.062 0.000 0.710 42 N CB -1.217 37.233 38.487 -0.063 0.000 0.993 42 N HN 1.106 nan 8.380 nan 0.000 0.547 43 G N -0.894 107.913 108.800 0.012 0.000 2.199 43 G HA2 -0.352 3.608 3.960 0.000 0.000 0.254 43 G HA3 -0.352 3.608 3.960 0.000 0.000 0.254 43 G C -0.033 174.863 174.900 -0.007 0.000 0.982 43 G CA 0.817 45.933 45.100 0.026 0.000 0.632 43 G HN 0.632 nan 8.290 nan 0.000 0.529 44 K N 1.066 121.450 120.400 -0.026 0.000 2.221 44 K HA 0.498 4.818 4.320 0.000 0.000 0.258 44 K C 0.327 176.908 176.600 -0.032 0.000 0.944 44 K CA -0.879 55.393 56.287 -0.025 0.000 0.823 44 K CB 0.649 33.136 32.500 -0.021 0.000 1.113 44 K HN 0.131 nan 8.250 nan 0.000 0.431 45 K N 3.953 124.336 120.400 -0.027 0.000 2.472 45 K HA 0.027 4.347 4.320 0.000 0.000 0.280 45 K C 0.005 176.592 176.600 -0.022 0.000 1.028 45 K CA 0.326 56.595 56.287 -0.029 0.000 1.045 45 K CB 0.204 32.687 32.500 -0.027 0.000 0.902 45 K HN 0.483 nan 8.250 nan 0.000 0.478 46 I N 6.317 126.875 120.570 -0.020 0.000 2.471 46 I HA 0.013 4.183 4.170 0.000 0.000 0.286 46 I C -0.814 175.292 176.117 -0.019 0.000 1.079 46 I CA -1.565 59.730 61.300 -0.007 0.000 1.398 46 I CB 0.778 38.782 38.000 0.006 0.000 1.403 46 I HN 0.554 nan 8.210 nan 0.000 0.530 47 P HA -0.097 nan 4.420 nan 0.000 0.220 47 P C 0.355 177.638 177.300 -0.028 0.000 1.152 47 P CA 0.960 64.049 63.100 -0.019 0.000 0.812 47 P CB 0.379 32.073 31.700 -0.011 0.000 0.792 48 K N 0.946 121.329 120.400 -0.029 0.000 2.414 48 K HA 0.402 4.722 4.320 0.000 0.000 0.251 48 K C -1.399 175.156 176.600 -0.075 0.000 1.037 48 K CA -0.426 55.834 56.287 -0.045 0.000 0.980 48 K CB 0.752 33.233 32.500 -0.033 0.000 1.280 48 K HN -0.236 nan 8.250 nan 0.000 0.451 49 V N 4.720 124.577 119.914 -0.095 0.000 2.350 49 V HA 0.211 4.331 4.120 0.000 0.000 0.285 49 V C -0.133 175.850 176.094 -0.184 0.000 1.014 49 V CA -0.942 61.273 62.300 -0.142 0.000 0.831 49 V CB 1.392 33.148 31.823 -0.112 0.000 1.000 49 V HN 0.677 nan 8.190 nan 0.000 0.433 50 E N 5.086 125.089 120.200 -0.328 0.000 2.383 50 E HA 0.429 4.779 4.350 0.000 0.000 0.264 50 E C -0.610 175.830 176.600 -0.265 0.000 1.050 50 E CA -0.101 56.081 56.400 -0.364 0.000 0.896 50 E CB 1.250 30.535 29.700 -0.690 0.000 0.982 50 E HN 0.436 nan 8.360 nan 0.000 0.424 51 M N 1.285 120.825 119.600 -0.100 0.000 2.267 51 M HA 0.152 4.632 4.480 0.000 0.000 0.289 51 M C -0.077 176.257 176.300 0.057 0.000 1.043 51 M CA -0.772 54.525 55.300 -0.005 0.000 0.928 51 M CB 1.979 34.570 32.600 -0.015 0.000 1.613 51 M HN 0.457 nan 8.290 nan 0.000 0.450 52 S N 1.318 117.088 115.700 0.116 0.000 2.576 52 S HA 0.197 4.667 4.470 0.000 0.000 0.272 52 S C -0.175 174.462 174.600 0.061 0.000 1.352 52 S CA -0.487 57.778 58.200 0.109 0.000 1.021 52 S CB 0.555 63.841 63.200 0.143 0.000 0.887 52 S HN 0.594 nan 8.310 nan 0.000 0.542 53 D N 1.304 121.729 120.400 0.042 0.000 2.399 53 D HA 0.043 4.683 4.640 0.000 0.000 0.241 53 D C 0.426 176.724 176.300 -0.004 0.000 1.133 53 D CA 0.068 54.081 54.000 0.021 0.000 0.890 53 D CB 0.314 41.126 40.800 0.019 0.000 1.201 53 D HN 0.732 nan 8.370 nan 0.000 0.432 54 M N 1.562 121.169 119.600 0.011 0.000 2.274 54 M HA -0.093 4.387 4.480 0.000 0.000 0.377 54 M C -0.723 175.570 176.300 -0.012 0.000 1.428 54 M CA 1.114 56.429 55.300 0.026 0.000 0.907 54 M CB -0.034 32.609 32.600 0.071 0.000 1.974 54 M HN 0.156 nan 8.290 nan 0.000 0.479 55 S N 4.739 120.355 115.700 -0.140 0.000 2.579 55 S HA 0.820 5.290 4.470 0.000 0.000 0.272 55 S C -1.245 173.170 174.600 -0.308 0.000 1.141 55 S CA -0.763 57.244 58.200 -0.322 0.000 0.843 55 S CB 1.595 64.417 63.200 -0.630 0.000 1.122 55 S HN 0.675 nan 8.310 nan 0.000 0.468 56 F N -0.764 119.027 119.950 -0.264 0.000 2.620 56 F HA 0.913 5.440 4.527 0.000 0.000 0.320 56 F C -0.157 175.654 175.800 0.018 0.000 1.069 56 F CA -0.843 56.979 58.000 -0.297 0.000 0.953 56 F CB 0.727 39.241 39.000 -0.810 0.000 1.322 56 F HN 0.417 nan 8.300 nan 0.000 0.479 57 S N 0.454 116.324 115.700 0.283 0.000 2.758 57 S HA 0.291 4.762 4.470 0.000 0.000 0.292 57 S C 0.949 175.558 174.600 0.015 0.000 1.131 57 S CA -0.814 57.454 58.200 0.114 0.000 0.997 57 S CB 1.531 64.753 63.200 0.037 0.000 1.111 57 S HN 0.814 nan 8.310 nan 0.000 0.552 58 K N 0.904 121.233 120.400 -0.118 0.000 2.152 58 K HA -0.184 4.136 4.320 0.000 0.000 0.206 58 K C 0.778 177.138 176.600 -0.400 0.000 1.048 58 K CA 1.861 57.996 56.287 -0.254 0.000 0.933 58 K CB -0.290 32.095 32.500 -0.191 0.000 0.721 58 K HN 0.663 nan 8.250 nan 0.000 0.447 59 D N -1.876 118.383 120.400 -0.235 0.000 2.324 59 D HA -0.129 4.511 4.640 0.000 0.000 0.235 59 D C -0.112 176.141 176.300 -0.078 0.000 1.095 59 D CA 0.159 54.045 54.000 -0.190 0.000 0.871 59 D CB -0.547 40.226 40.800 -0.045 0.000 0.906 59 D HN 0.496 nan 8.370 nan 0.000 0.522 60 W N -0.180 121.106 121.300 -0.023 0.000 1.446 60 W HA -0.300 4.360 4.660 0.000 0.000 0.238 60 W C 0.498 176.833 176.519 -0.306 0.000 0.976 60 W CA 0.514 57.733 57.345 -0.211 0.000 0.404 60 W CB -2.291 27.017 29.460 -0.254 0.000 1.980 60 W HN 0.201 nan 8.180 nan 0.000 1.274 61 S N 0.695 116.419 115.700 0.041 0.000 2.592 61 S HA 0.645 5.115 4.470 0.000 0.000 0.271 61 S C -0.269 174.201 174.600 -0.217 0.000 1.326 61 S CA -0.604 57.605 58.200 0.015 0.000 1.024 61 S CB 1.033 64.274 63.200 0.068 0.000 0.921 61 S HN 0.066 nan 8.310 nan 0.000 0.527 62 F N 1.222 120.975 119.950 -0.328 0.000 2.408 62 F HA 0.648 5.175 4.527 0.000 0.000 0.325 62 F C 0.138 175.492 175.800 -0.744 0.000 1.082 62 F CA -0.533 57.124 58.000 -0.573 0.000 1.032 62 F CB 1.112 39.572 39.000 -0.899 0.000 1.259 62 F HN 0.798 nan 8.300 nan 0.000 0.503 63 Y N -0.751 119.383 120.300 -0.277 0.000 2.609 63 Y HA 0.819 5.369 4.550 0.000 0.000 0.336 63 Y C -1.790 174.230 175.900 0.200 0.000 1.129 63 Y CA -1.770 56.306 58.100 -0.039 0.000 1.040 63 Y CB 1.299 39.716 38.460 -0.072 0.000 1.310 63 Y HN 0.495 nan 8.280 nan 0.000 0.460 64 I N 2.541 123.348 120.570 0.395 0.000 2.775 64 I HA 0.331 4.501 4.170 0.000 0.000 0.295 64 I C -1.906 174.435 176.117 0.374 0.000 1.287 64 I CA -0.973 60.506 61.300 0.298 0.000 1.029 64 I CB 2.597 40.742 38.000 0.241 0.000 1.282 64 I HN 0.715 nan 8.210 nan 0.000 0.426 65 L N 6.461 127.898 121.223 0.356 0.000 2.280 65 L HA 0.794 5.134 4.340 0.000 0.000 0.287 65 L C -0.328 176.673 176.870 0.217 0.000 1.023 65 L CA 0.013 55.057 54.840 0.340 0.000 0.819 65 L CB 1.245 43.491 42.059 0.312 0.000 1.212 65 L HN 0.611 nan 8.230 nan 0.000 0.420 66 A N 4.121 127.026 122.820 0.141 0.000 2.305 66 A HA 0.765 5.085 4.320 0.000 0.000 0.322 66 A C -1.049 176.566 177.584 0.052 0.000 1.187 66 A CA -0.218 51.848 52.037 0.049 0.000 0.825 66 A CB 0.296 19.285 19.000 -0.018 0.000 1.164 66 A HN 1.013 nan 8.150 nan 0.000 0.498 67 H N -1.394 117.628 119.070 -0.080 0.000 3.008 67 H HA 0.859 5.415 4.556 0.000 0.000 0.354 67 H C -0.851 174.414 175.328 -0.105 0.000 1.252 67 H CA -0.309 55.662 56.048 -0.129 0.000 1.117 67 H CB 1.809 31.501 29.762 -0.117 0.000 1.857 67 H HN 0.585 nan 8.280 nan 0.000 0.547 68 T N 1.228 115.743 114.554 -0.065 0.000 3.097 68 T HA 0.172 4.522 4.350 0.000 0.000 0.332 68 T C -1.364 173.348 174.700 0.021 0.000 1.269 68 T CA -0.923 61.132 62.100 -0.075 0.000 1.076 68 T CB 1.103 69.907 68.868 -0.107 0.000 1.209 68 T HN 0.680 nan 8.240 nan 0.000 0.474 69 E N 3.487 123.727 120.200 0.067 0.000 2.465 69 E HA 0.318 4.668 4.350 0.000 0.000 0.260 69 E C -0.322 176.389 176.600 0.186 0.000 0.980 69 E CA 0.381 56.850 56.400 0.115 0.000 0.927 69 E CB 0.083 29.826 29.700 0.072 0.000 0.934 69 E HN 0.513 nan 8.360 nan 0.000 0.459 70 F N -1.362 118.509 119.950 -0.130 0.000 2.668 70 F HA 0.497 5.024 4.527 0.000 0.000 0.309 70 F C -1.068 174.646 175.800 -0.143 0.000 1.117 70 F CA -1.334 56.563 58.000 -0.170 0.000 0.951 70 F CB 1.320 40.064 39.000 -0.427 0.000 1.323 70 F HN 0.002 nan 8.300 nan 0.000 0.451 71 T N 4.629 118.972 114.554 -0.352 0.000 2.809 71 T HA 0.457 4.807 4.350 0.000 0.000 0.296 71 T C -2.804 171.648 174.700 -0.413 0.000 1.015 71 T CA -1.197 60.638 62.100 -0.442 0.000 0.954 71 T CB 1.247 70.020 68.868 -0.159 0.000 0.950 71 T HN 0.440 nan 8.240 nan 0.000 0.450 72 P HA 0.169 nan 4.420 nan 0.000 0.266 72 P C -0.008 177.339 177.300 0.078 0.000 1.195 72 P CA -0.044 62.981 63.100 -0.125 0.000 0.768 72 P CB 0.565 32.275 31.700 0.016 0.000 0.838 73 T N -1.940 112.754 114.554 0.234 0.000 2.773 73 T HA 0.310 4.660 4.350 0.000 0.000 0.278 73 T C 0.951 175.763 174.700 0.187 0.000 1.011 73 T CA -0.417 61.782 62.100 0.165 0.000 1.014 73 T CB 1.411 70.364 68.868 0.141 0.000 1.293 73 T HN 0.254 nan 8.240 nan 0.000 0.554 74 E N 0.116 120.391 120.200 0.125 0.000 2.216 74 E HA -0.002 4.348 4.350 0.000 0.000 0.192 74 E C 1.770 178.435 176.600 0.108 0.000 0.988 74 E CA 2.026 58.487 56.400 0.103 0.000 0.834 74 E CB -0.453 29.286 29.700 0.064 0.000 0.772 74 E HN 0.839 nan 8.360 nan 0.000 0.479 75 T N -2.815 111.808 114.554 0.115 0.000 2.978 75 T HA 0.140 4.490 4.350 0.000 0.000 0.248 75 T C 0.195 174.962 174.700 0.112 0.000 1.018 75 T CA -0.259 61.896 62.100 0.092 0.000 1.026 75 T CB -0.213 68.690 68.868 0.059 0.000 1.032 75 T HN -0.107 nan 8.240 nan 0.000 0.485 76 D N 4.478 124.970 120.400 0.152 0.000 2.472 76 D HA 0.143 4.783 4.640 0.000 0.000 0.248 76 D C 0.608 177.029 176.300 0.202 0.000 1.174 76 D CA 0.618 54.694 54.000 0.126 0.000 0.883 76 D CB 0.988 41.894 40.800 0.178 0.000 1.149 76 D HN 0.566 nan 8.370 nan 0.000 0.488 77 T N 0.413 115.010 114.554 0.073 0.000 2.889 77 T HA 0.455 4.805 4.350 0.000 0.000 0.291 77 T C -0.362 174.351 174.700 0.023 0.000 0.995 77 T CA -0.520 61.691 62.100 0.185 0.000 1.092 77 T CB 0.655 69.626 68.868 0.171 0.000 0.954 77 T HN 0.183 nan 8.240 nan 0.000 0.506 78 Y N 0.452 120.975 120.300 0.371 0.000 2.462 78 Y HA 0.685 5.235 4.550 0.000 0.000 0.346 78 Y C 0.280 176.286 175.900 0.177 0.000 0.976 78 Y CA -0.821 57.403 58.100 0.207 0.000 1.044 78 Y CB 2.385 40.889 38.460 0.074 0.000 1.230 78 Y HN 1.183 nan 8.280 nan 0.000 0.455 79 A N 0.869 123.741 122.820 0.087 0.000 2.583 79 A HA 0.776 5.096 4.320 0.000 0.000 0.289 79 A C -1.809 175.695 177.584 -0.134 0.000 1.151 79 A CA -0.744 51.197 52.037 -0.160 0.000 0.695 79 A CB 1.361 19.943 19.000 -0.697 0.000 1.290 79 A HN 0.838 nan 8.150 nan 0.000 0.419 80 c N 0.604 119.107 118.600 -0.161 0.000 2.431 80 c HA 0.845 5.415 4.570 0.000 0.000 0.321 80 c C -0.383 173.627 174.090 -0.134 0.000 1.202 80 c CA -0.479 55.778 56.329 -0.119 0.000 1.398 80 c CB 0.636 43.099 42.510 -0.079 0.000 2.047 80 c HN 0.981 nan 8.230 nan 0.000 0.465 81 R N 4.757 125.186 120.500 -0.118 0.000 2.437 81 R HA 0.797 5.137 4.340 0.000 0.000 0.310 81 R C -1.882 174.364 176.300 -0.090 0.000 0.955 81 R CA -0.367 55.670 56.100 -0.105 0.000 0.851 81 R CB 1.580 31.821 30.300 -0.100 0.000 1.161 81 R HN 0.626 nan 8.270 nan 0.000 0.446 82 V N 4.779 124.644 119.914 -0.083 0.000 2.444 82 V HA 0.339 4.459 4.120 0.000 0.000 0.294 82 V C -0.494 175.559 176.094 -0.069 0.000 1.022 82 V CA -0.778 61.463 62.300 -0.098 0.000 0.850 82 V CB 1.582 33.329 31.823 -0.126 0.000 0.992 82 V HN 0.714 nan 8.190 nan 0.000 0.426 83 K N 4.560 124.918 120.400 -0.069 0.000 2.265 83 K HA 0.537 4.857 4.320 0.000 0.000 0.267 83 K C -0.868 175.732 176.600 0.001 0.000 0.994 83 K CA -0.484 55.785 56.287 -0.030 0.000 0.860 83 K CB 0.779 33.261 32.500 -0.031 0.000 1.099 83 K HN 0.917 nan 8.250 nan 0.000 0.448 84 H N 2.848 121.866 119.070 -0.086 0.000 2.961 84 H HA 0.130 4.686 4.556 0.000 0.000 0.371 84 H C -0.343 174.981 175.328 -0.007 0.000 1.190 84 H CA -0.560 55.442 56.048 -0.077 0.000 1.138 84 H CB 2.084 31.770 29.762 -0.127 0.000 1.816 84 H HN 0.751 nan 8.280 nan 0.000 0.551 85 D N 1.396 121.463 120.400 -0.555 0.000 2.221 85 D HA -0.161 4.479 4.640 0.000 0.000 0.204 85 D C 1.880 178.109 176.300 -0.117 0.000 0.982 85 D CA 1.742 55.575 54.000 -0.279 0.000 0.857 85 D CB 0.046 40.675 40.800 -0.284 0.000 0.934 85 D HN 0.564 nan 8.370 nan 0.000 0.475 86 S N -0.627 115.063 115.700 -0.017 0.000 2.474 86 S HA -0.074 4.396 4.470 0.000 0.000 0.235 86 S C 1.035 175.707 174.600 0.121 0.000 0.997 86 S CA 0.323 58.624 58.200 0.169 0.000 0.949 86 S CB -0.057 63.385 63.200 0.403 0.000 0.766 86 S HN 0.113 nan 8.310 nan 0.000 0.517 87 M N 0.600 120.259 119.600 0.099 0.000 2.364 87 M HA 0.569 5.049 4.480 0.000 0.000 0.334 87 M C 1.205 177.526 176.300 0.036 0.000 1.107 87 M CA -0.269 55.071 55.300 0.067 0.000 0.988 87 M CB 1.991 34.633 32.600 0.070 0.000 1.673 87 M HN 0.164 nan 8.290 nan 0.000 0.441 88 A N 2.981 125.819 122.820 0.030 0.000 1.883 88 A HA -0.071 4.249 4.320 0.000 0.000 0.217 88 A C 0.561 178.154 177.584 0.015 0.000 1.186 88 A CA 1.434 53.482 52.037 0.019 0.000 0.624 88 A CB -0.116 18.895 19.000 0.019 0.000 0.822 88 A HN 0.840 nan 8.150 nan 0.000 0.444 89 E N -1.017 119.194 120.200 0.018 0.000 2.359 89 E HA 0.471 4.821 4.350 0.000 0.000 0.266 89 E C -2.873 173.734 176.600 0.012 0.000 0.920 89 E CA -2.663 53.745 56.400 0.013 0.000 0.788 89 E CB 0.650 30.359 29.700 0.015 0.000 1.279 89 E HN 0.000 nan 8.360 nan 0.000 0.438 90 P HA 0.019 nan 4.420 nan 0.000 0.268 90 P C -0.955 176.342 177.300 -0.004 0.000 1.205 90 P CA -0.043 63.053 63.100 -0.006 0.000 0.771 90 P CB 0.413 32.104 31.700 -0.015 0.000 0.858 91 K N 1.783 122.176 120.400 -0.013 0.000 2.240 91 K HA 0.411 4.731 4.320 0.000 0.000 0.271 91 K C -0.902 175.676 176.600 -0.036 0.000 1.018 91 K CA -0.174 56.107 56.287 -0.010 0.000 0.874 91 K CB 0.373 32.871 32.500 -0.003 0.000 1.098 91 K HN 0.285 nan 8.250 nan 0.000 0.458 92 T N 3.605 118.136 114.554 -0.038 0.000 2.771 92 T HA 0.403 4.753 4.350 0.000 0.000 0.281 92 T C -0.970 173.672 174.700 -0.096 0.000 0.982 92 T CA -0.670 61.361 62.100 -0.114 0.000 0.978 92 T CB 1.155 69.919 68.868 -0.173 0.000 0.930 92 T HN 0.298 nan 8.240 nan 0.000 0.447 93 V N 4.157 123.996 119.914 -0.125 0.000 2.448 93 V HA 0.388 4.508 4.120 0.000 0.000 0.295 93 V C -0.946 175.091 176.094 -0.095 0.000 1.025 93 V CA -1.014 61.273 62.300 -0.022 0.000 0.859 93 V CB 1.066 32.917 31.823 0.046 0.000 0.988 93 V HN 0.804 nan 8.190 nan 0.000 0.431 94 Y N 2.402 122.765 120.300 0.105 0.000 2.304 94 Y HA 0.255 4.805 4.550 0.000 0.000 0.328 94 Y C 0.154 176.184 175.900 0.217 0.000 1.123 94 Y CA -0.038 58.150 58.100 0.147 0.000 1.218 94 Y CB 0.825 39.347 38.460 0.104 0.000 1.207 94 Y HN 0.763 nan 8.280 nan 0.000 0.495 95 W N 5.362 126.787 121.300 0.208 0.000 2.264 95 W HA 0.132 4.792 4.660 0.000 0.000 0.331 95 W C -0.641 175.988 176.519 0.183 0.000 1.364 95 W CA -0.342 57.100 57.345 0.162 0.000 1.253 95 W CB 0.310 29.846 29.460 0.126 0.000 1.215 95 W HN 0.418 nan 8.180 nan 0.000 0.561 96 D N 5.558 125.756 120.400 -0.336 0.000 2.549 96 D HA 0.157 4.797 4.640 0.000 0.000 0.251 96 D C 1.119 176.974 176.300 -0.742 0.000 1.153 96 D CA -0.527 53.202 54.000 -0.452 0.000 0.861 96 D CB 1.126 41.844 40.800 -0.137 0.000 1.207 96 D HN 0.626 nan 8.370 nan 0.000 0.543 97 R N 2.394 122.305 120.500 -0.982 0.000 2.139 97 R HA -0.143 4.197 4.340 0.000 0.000 0.243 97 R C 0.155 176.321 176.300 -0.223 0.000 1.145 97 R CA 1.479 57.166 56.100 -0.688 0.000 0.976 97 R CB 0.283 30.285 30.300 -0.498 0.000 0.866 97 R HN 0.380 nan 8.270 nan 0.000 0.449 98 D N -0.754 119.536 120.400 -0.183 0.000 2.340 98 D HA 0.070 4.710 4.640 0.000 0.000 0.220 98 D C 0.386 176.669 176.300 -0.028 0.000 1.039 98 D CA 0.618 54.574 54.000 -0.072 0.000 0.866 98 D CB 0.376 41.136 40.800 -0.067 0.000 0.913 98 D HN 0.199 nan 8.370 nan 0.000 0.523 99 M N 0.000 119.591 119.600 -0.015 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.323 55.300 0.038 0.000 0.988 99 M CB 0.000 32.623 32.600 0.038 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411