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 2xbq_1_B DATA FIRST_RESID 2 DATA SEQUENCE SELIELKQDG DLESLLEQHK NKLVVVDFFA TWCGPCKTIA PLFKELSEKY DATA SEQUENCE DAIFVKVDVD KLEETARKYN ISAMPTFIAI KNGEKVGDVV GASIAKVEDM DATA SEQUENCE IKKFI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.590 174.600 -0.017 0.000 1.055 2 S CA 0.000 58.167 58.200 -0.054 0.000 1.107 2 S CB 0.000 63.125 63.200 -0.125 0.000 0.593 3 E N 0.628 120.837 120.200 0.015 0.000 2.241 3 E HA 0.644 4.995 4.350 0.001 0.000 0.263 3 E C -2.027 174.600 176.600 0.045 0.000 0.882 3 E CA -0.870 55.547 56.400 0.029 0.000 0.769 3 E CB 1.473 31.201 29.700 0.047 0.000 1.185 3 E HN 0.644 nan 8.360 nan 0.000 0.415 4 L N 6.525 127.761 121.223 0.020 0.000 2.406 4 L HA 0.552 4.893 4.340 0.001 0.000 0.270 4 L C -1.875 175.022 176.870 0.045 0.000 0.982 4 L CA -0.340 54.529 54.840 0.049 0.000 0.843 4 L CB 1.270 43.325 42.059 -0.007 0.000 1.225 4 L HN 0.572 nan 8.230 nan 0.000 0.412 5 I N 3.954 124.556 120.570 0.054 0.000 2.406 5 I HA 0.434 4.605 4.170 0.001 0.000 0.290 5 I C -0.391 175.754 176.117 0.047 0.000 0.999 5 I CA -0.546 60.773 61.300 0.031 0.000 1.124 5 I CB 2.016 40.011 38.000 -0.007 0.000 1.289 5 I HN 0.612 nan 8.210 nan 0.000 0.441 6 E N 7.190 127.417 120.200 0.047 0.000 2.133 6 E HA 0.493 4.843 4.350 0.001 0.000 0.274 6 E C -1.156 175.471 176.600 0.044 0.000 0.930 6 E CA -0.595 55.842 56.400 0.062 0.000 0.770 6 E CB 1.165 30.909 29.700 0.073 0.000 1.104 6 E HN 0.523 nan 8.360 nan 0.000 0.403 7 L N 4.213 125.453 121.223 0.029 0.000 2.421 7 L HA 0.300 4.640 4.340 0.001 0.000 0.263 7 L C 1.194 178.072 176.870 0.014 0.000 1.122 7 L CA -0.326 54.521 54.840 0.011 0.000 0.804 7 L CB 0.907 42.958 42.059 -0.014 0.000 1.150 7 L HN 0.663 nan 8.230 nan 0.000 0.457 8 K N 0.112 120.520 120.400 0.013 0.000 2.367 8 K HA 0.126 4.447 4.320 0.001 0.000 0.198 8 K C -0.159 176.445 176.600 0.007 0.000 1.132 8 K CA 0.193 56.488 56.287 0.012 0.000 0.941 8 K CB 0.818 33.328 32.500 0.017 0.000 1.052 8 K HN 0.648 nan 8.250 nan 0.000 0.507 9 Q N 0.493 120.299 119.800 0.011 0.000 2.522 9 Q HA 0.229 4.569 4.340 0.001 0.000 0.285 9 Q C -1.814 174.199 176.000 0.022 0.000 0.982 9 Q CA -0.951 54.859 55.803 0.013 0.000 0.805 9 Q CB 1.237 29.983 28.738 0.013 0.000 1.457 9 Q HN -0.194 nan 8.270 nan 0.000 0.394 10 D N 0.571 120.986 120.400 0.026 0.000 2.525 10 D HA 0.238 4.878 4.640 0.001 0.000 0.235 10 D C 1.069 177.390 176.300 0.035 0.000 1.137 10 D CA 2.566 56.589 54.000 0.037 0.000 0.868 10 D CB 0.966 41.785 40.800 0.032 0.000 1.180 10 D HN 0.925 nan 8.370 nan 0.000 0.465 11 G N 2.827 111.654 108.800 0.045 0.000 2.259 11 G HA2 -0.263 3.697 3.960 0.001 0.000 0.217 11 G HA3 -0.263 3.697 3.960 0.001 0.000 0.217 11 G C 0.932 175.859 174.900 0.045 0.000 1.001 11 G CA 0.196 45.320 45.100 0.041 0.000 0.627 11 G HN 0.463 nan 8.290 nan 0.000 0.501 12 D N 0.152 120.578 120.400 0.042 0.000 2.178 12 D HA 0.054 4.694 4.640 0.001 0.000 0.202 12 D C 2.402 178.729 176.300 0.045 0.000 0.974 12 D CA 1.130 55.154 54.000 0.039 0.000 0.841 12 D CB -0.083 40.733 40.800 0.028 0.000 0.953 12 D HN 0.406 nan 8.370 nan 0.000 0.478 13 L N 1.071 122.326 121.223 0.054 0.000 2.109 13 L HA -0.091 4.249 4.340 0.001 0.000 0.207 13 L C 1.743 178.660 176.870 0.078 0.000 1.086 13 L CA 1.684 56.558 54.840 0.057 0.000 0.760 13 L CB -0.382 41.729 42.059 0.087 0.000 0.910 13 L HN -0.200 nan 8.230 nan 0.000 0.437 14 E N -0.299 119.953 120.200 0.087 0.000 2.077 14 E HA -0.188 4.163 4.350 0.001 0.000 0.193 14 E C 2.344 178.985 176.600 0.068 0.000 0.989 14 E CA 1.599 58.047 56.400 0.079 0.000 0.800 14 E CB -0.427 29.312 29.700 0.066 0.000 0.746 14 E HN 0.704 nan 8.360 nan 0.000 0.452 15 S N 0.681 116.418 115.700 0.062 0.000 2.368 15 S HA -0.161 4.310 4.470 0.001 0.000 0.225 15 S C 2.080 176.736 174.600 0.093 0.000 1.030 15 S CA 0.957 59.194 58.200 0.062 0.000 0.999 15 S CB -0.607 62.624 63.200 0.052 0.000 0.844 15 S HN 0.285 nan 8.310 nan 0.000 0.459 16 L N 0.934 122.221 121.223 0.108 0.000 2.042 16 L HA -0.033 4.307 4.340 0.001 0.000 0.210 16 L C 2.452 179.460 176.870 0.230 0.000 1.076 16 L CA 1.423 56.370 54.840 0.178 0.000 0.749 16 L CB -0.334 41.764 42.059 0.066 0.000 0.893 16 L HN 0.331 nan 8.230 nan 0.000 0.432 17 L N -0.543 120.755 121.223 0.125 0.000 2.056 17 L HA -0.208 4.132 4.340 0.001 0.000 0.207 17 L C 2.527 179.457 176.870 0.100 0.000 1.078 17 L CA 1.472 56.375 54.840 0.106 0.000 0.749 17 L CB -0.608 41.498 42.059 0.079 0.000 0.901 17 L HN 0.334 nan 8.230 nan 0.000 0.433 18 E N -0.117 120.130 120.200 0.077 0.000 2.153 18 E HA -0.243 4.107 4.350 0.001 0.000 0.194 18 E C 1.965 178.574 176.600 0.015 0.000 0.988 18 E CA 0.945 57.370 56.400 0.042 0.000 0.811 18 E CB -0.078 29.640 29.700 0.030 0.000 0.746 18 E HN 0.589 nan 8.360 nan 0.000 0.466 19 Q N -0.201 119.608 119.800 0.015 0.000 2.403 19 Q HA -0.007 4.333 4.340 0.001 0.000 0.203 19 Q C 0.019 175.759 176.000 -0.434 0.000 0.932 19 Q CA 0.475 56.189 55.803 -0.148 0.000 0.945 19 Q CB 0.337 28.996 28.738 -0.132 0.000 1.045 19 Q HN 0.368 nan 8.270 nan 0.000 0.511 20 H N -1.174 117.904 119.070 0.013 0.000 2.624 20 H HA 0.221 4.777 4.556 0.001 0.000 0.233 20 H C 0.181 175.515 175.328 0.010 0.000 1.376 20 H CA -0.297 55.759 56.048 0.012 0.000 1.137 20 H CB 0.479 30.248 29.762 0.011 0.000 1.867 20 H HN -0.028 nan 8.280 nan 0.000 0.547 21 K N 0.357 120.782 120.400 0.043 0.000 2.147 21 K HA -0.090 4.230 4.320 0.001 0.000 0.205 21 K C 1.282 177.906 176.600 0.041 0.000 1.049 21 K CA 0.776 57.086 56.287 0.038 0.000 0.936 21 K CB 0.199 32.708 32.500 0.016 0.000 0.722 21 K HN 0.163 nan 8.250 nan 0.000 0.446 22 N N 0.996 119.721 118.700 0.041 0.000 2.383 22 N HA 0.009 4.750 4.740 0.001 0.000 0.192 22 N C -0.833 174.707 175.510 0.050 0.000 1.141 22 N CA 0.495 53.569 53.050 0.040 0.000 0.851 22 N CB 0.357 38.863 38.487 0.032 0.000 0.976 22 N HN 0.069 nan 8.380 nan 0.000 0.465 23 K N 0.113 120.549 120.400 0.061 0.000 2.469 23 K HA 0.218 4.538 4.320 0.001 0.000 0.254 23 K C -1.042 175.576 176.600 0.029 0.000 0.939 23 K CA -1.054 55.267 56.287 0.056 0.000 0.812 23 K CB 2.435 34.983 32.500 0.081 0.000 1.301 23 K HN -0.128 nan 8.250 nan 0.000 0.433 24 L N 2.181 123.410 121.223 0.010 0.000 2.490 24 L HA 0.097 4.438 4.340 0.001 0.000 0.274 24 L C -0.924 175.889 176.870 -0.096 0.000 1.201 24 L CA 0.314 55.134 54.840 -0.034 0.000 0.869 24 L CB 0.685 42.727 42.059 -0.028 0.000 1.123 24 L HN 0.284 nan 8.230 nan 0.000 0.484 25 V N 6.012 125.854 119.914 -0.121 0.000 2.417 25 V HA 0.502 4.623 4.120 0.001 0.000 0.291 25 V C -0.452 175.516 176.094 -0.209 0.000 1.024 25 V CA -0.656 61.543 62.300 -0.168 0.000 0.861 25 V CB 1.771 33.527 31.823 -0.113 0.000 0.985 25 V HN 0.547 nan 8.190 nan 0.000 0.436 26 V N 5.564 125.299 119.914 -0.298 0.000 2.444 26 V HA 0.493 4.614 4.120 0.001 0.000 0.294 26 V C -0.353 175.735 176.094 -0.009 0.000 1.022 26 V CA -0.599 61.579 62.300 -0.204 0.000 0.850 26 V CB 1.963 33.521 31.823 -0.443 0.000 0.992 26 V HN 0.596 nan 8.190 nan 0.000 0.426 27 V N 3.424 123.331 119.914 -0.011 0.000 2.417 27 V HA 0.420 4.541 4.120 0.001 0.000 0.291 27 V C -0.417 175.547 176.094 -0.216 0.000 1.024 27 V CA -0.498 61.704 62.300 -0.164 0.000 0.861 27 V CB 1.917 33.465 31.823 -0.458 0.000 0.985 27 V HN 0.913 nan 8.190 nan 0.000 0.436 28 D N 4.320 124.496 120.400 -0.373 0.000 2.396 28 D HA 0.308 4.948 4.640 0.001 0.000 0.225 28 D C -0.702 175.274 176.300 -0.540 0.000 1.121 28 D CA -0.343 53.228 54.000 -0.715 0.000 0.853 28 D CB 0.501 40.658 40.800 -1.072 0.000 1.043 28 D HN 0.253 nan 8.370 nan 0.000 0.500 29 F N 4.982 124.690 119.950 -0.403 0.000 2.444 29 F HA 0.311 4.838 4.527 0.000 0.000 0.360 29 F C 0.295 175.931 175.800 -0.274 0.000 1.106 29 F CA -0.621 57.212 58.000 -0.280 0.000 1.170 29 F CB 0.264 39.115 39.000 -0.247 0.000 1.113 29 F HN 0.215 nan 8.300 nan 0.000 0.521 30 F N 1.487 121.311 119.950 -0.211 0.000 2.640 30 F HA 0.968 5.495 4.527 0.000 0.000 0.324 30 F C -1.188 174.413 175.800 -0.332 0.000 1.077 30 F CA -1.734 56.090 58.000 -0.293 0.000 0.965 30 F CB 1.129 39.944 39.000 -0.309 0.000 1.351 30 F HN 0.435 nan 8.300 nan 0.000 0.487 31 A N 0.287 122.832 122.820 -0.459 0.000 2.435 31 A HA 0.532 4.852 4.320 0.001 0.000 0.304 31 A C 0.542 177.791 177.584 -0.558 0.000 1.064 31 A CA -0.126 51.404 52.037 -0.846 0.000 0.727 31 A CB 0.971 18.901 19.000 -1.783 0.000 1.284 31 A HN 1.218 nan 8.150 nan 0.000 0.415 32 T N -1.508 112.781 114.554 -0.441 0.000 2.929 32 T HA -0.132 4.219 4.350 0.001 0.000 0.271 32 T C 1.158 175.796 174.700 -0.103 0.000 1.085 32 T CA 1.702 63.728 62.100 -0.123 0.000 1.125 32 T CB -0.423 68.438 68.868 -0.013 0.000 0.874 32 T HN 0.893 nan 8.240 nan 0.000 0.494 33 W N 0.319 121.656 121.300 0.062 0.000 3.256 33 W HA 0.457 5.118 4.660 0.001 0.000 0.269 33 W C 0.430 176.976 176.519 0.046 0.000 1.310 33 W CA -1.215 56.155 57.345 0.042 0.000 1.673 33 W CB -1.003 28.471 29.460 0.023 0.000 1.115 33 W HN 0.233 nan 8.180 nan 0.000 0.686 34 C N 3.479 122.764 119.300 -0.025 0.000 2.246 34 C HA 0.603 5.064 4.460 0.001 0.000 0.329 34 C C 2.030 177.055 174.990 0.058 0.000 1.221 34 C CA 0.433 59.483 59.018 0.054 0.000 1.697 34 C CB 0.085 27.692 27.740 -0.222 0.000 2.312 34 C HN 0.462 nan 8.230 nan 0.000 0.509 35 G N 6.192 115.057 108.800 0.108 0.000 2.404 35 G HA2 -0.051 3.910 3.960 0.001 0.000 0.215 35 G HA3 -0.051 3.910 3.960 0.001 0.000 0.215 35 G C -0.679 174.251 174.900 0.049 0.000 1.174 35 G CA 0.803 45.945 45.100 0.070 0.000 0.780 35 G HN 0.629 nan 8.290 nan 0.000 0.537 36 P HA -0.022 nan 4.420 nan 0.000 0.219 36 P C 1.782 179.109 177.300 0.045 0.000 1.146 36 P CA 0.764 63.899 63.100 0.059 0.000 0.808 36 P CB -0.073 31.673 31.700 0.075 0.000 0.779 37 C N -0.369 118.942 119.300 0.018 0.000 2.429 37 C HA -0.125 4.336 4.460 0.001 0.000 0.277 37 C C 2.420 177.374 174.990 -0.061 0.000 1.262 37 C CA 0.958 59.961 59.018 -0.025 0.000 1.733 37 C CB -1.317 26.399 27.740 -0.041 0.000 2.010 37 C HN 0.309 nan 8.230 nan 0.000 0.483 38 K N 0.322 120.694 120.400 -0.046 0.000 2.097 38 K HA -0.128 4.193 4.320 0.001 0.000 0.206 38 K C 1.945 178.532 176.600 -0.022 0.000 1.049 38 K CA 1.786 58.042 56.287 -0.052 0.000 0.933 38 K CB -0.495 31.991 32.500 -0.025 0.000 0.717 38 K HN 0.477 nan 8.250 nan 0.000 0.442 39 T N 1.754 116.311 114.554 0.006 0.000 2.746 39 T HA -0.105 4.245 4.350 0.001 0.000 0.267 39 T C 1.847 176.565 174.700 0.030 0.000 1.039 39 T CA 1.005 63.116 62.100 0.019 0.000 1.142 39 T CB -0.094 68.793 68.868 0.031 0.000 0.866 39 T HN 0.196 nan 8.240 nan 0.000 0.444 40 I N 0.692 121.291 120.570 0.049 0.000 2.761 40 I HA 0.011 4.182 4.170 0.001 0.000 0.261 40 I C 2.503 178.680 176.117 0.100 0.000 1.198 40 I CA 0.306 61.660 61.300 0.091 0.000 1.482 40 I CB -0.281 37.815 38.000 0.161 0.000 1.100 40 I HN 0.189 nan 8.210 nan 0.000 0.445 41 A N 2.471 125.308 122.820 0.029 0.000 1.884 41 A HA -0.183 4.138 4.320 0.001 0.000 0.219 41 A C -0.009 177.618 177.584 0.070 0.000 1.197 41 A CA 2.260 54.306 52.037 0.015 0.000 0.637 41 A CB -2.221 16.710 19.000 -0.114 0.000 0.827 41 A HN 0.381 nan 8.150 nan 0.000 0.450 42 P HA -0.070 nan 4.420 nan 0.000 0.223 42 P C 1.394 178.710 177.300 0.028 0.000 1.151 42 P CA 0.833 63.943 63.100 0.018 0.000 0.787 42 P CB -0.132 31.567 31.700 -0.002 0.000 0.788 43 L N -2.299 118.960 121.223 0.060 0.000 2.131 43 L HA -0.031 4.309 4.340 0.001 0.000 0.206 43 L C 2.604 179.530 176.870 0.093 0.000 1.087 43 L CA 0.872 55.744 54.840 0.054 0.000 0.767 43 L CB -0.866 41.227 42.059 0.057 0.000 0.917 43 L HN -0.130 nan 8.230 nan 0.000 0.441 44 F N 1.235 121.180 119.950 -0.009 0.000 2.146 44 F HA -0.201 4.326 4.527 0.000 0.000 0.298 44 F C 2.586 178.344 175.800 -0.071 0.000 1.096 44 F CA 1.573 59.587 58.000 0.024 0.000 1.275 44 F CB -0.114 38.973 39.000 0.146 0.000 1.008 44 F HN -0.118 nan 8.300 nan 0.000 0.480 45 K N 0.480 120.877 120.400 -0.005 0.000 2.063 45 K HA -0.222 4.098 4.320 0.001 0.000 0.208 45 K C 1.925 178.374 176.600 -0.253 0.000 1.048 45 K CA 1.999 58.187 56.287 -0.166 0.000 0.928 45 K CB -0.247 32.215 32.500 -0.064 0.000 0.713 45 K HN 0.389 nan 8.250 nan 0.000 0.442 46 E N 0.717 120.820 120.200 -0.161 0.000 2.085 46 E HA -0.207 4.144 4.350 0.001 0.000 0.194 46 E C 2.122 178.591 176.600 -0.219 0.000 0.994 46 E CA 1.319 57.624 56.400 -0.157 0.000 0.801 46 E CB -0.145 29.505 29.700 -0.084 0.000 0.743 46 E HN 0.324 nan 8.360 nan 0.000 0.453 47 L N 1.154 122.231 121.223 -0.243 0.000 2.079 47 L HA -0.198 4.143 4.340 0.001 0.000 0.210 47 L C 2.763 179.246 176.870 -0.644 0.000 1.081 47 L CA 1.406 56.105 54.840 -0.235 0.000 0.752 47 L CB -0.665 41.344 42.059 -0.083 0.000 0.896 47 L HN 0.220 nan 8.230 nan 0.000 0.433 48 S N -0.637 114.318 115.700 -1.241 0.000 2.442 48 S HA -0.189 4.282 4.470 0.001 0.000 0.236 48 S C 1.553 175.771 174.600 -0.636 0.000 1.007 48 S CA 1.153 58.375 58.200 -1.629 0.000 0.965 48 S CB -0.250 62.167 63.200 -1.306 0.000 0.773 48 S HN 0.517 nan 8.310 nan 0.000 0.504 49 E N 0.412 120.360 120.200 -0.421 0.000 2.474 49 E HA 0.172 4.522 4.350 0.001 0.000 0.194 49 E C 1.800 178.268 176.600 -0.220 0.000 1.041 49 E CA 0.194 56.445 56.400 -0.248 0.000 0.874 49 E CB 0.123 29.707 29.700 -0.193 0.000 0.914 49 E HN 0.606 nan 8.360 nan 0.000 0.498 50 K N -0.190 120.054 120.400 -0.260 0.000 2.348 50 K HA 0.087 4.408 4.320 0.001 0.000 0.194 50 K C -0.539 175.736 176.600 -0.541 0.000 1.052 50 K CA 0.278 56.336 56.287 -0.381 0.000 1.004 50 K CB 0.582 32.832 32.500 -0.415 0.000 0.873 50 K HN -0.052 nan 8.250 nan 0.000 0.523 51 Y N 0.180 120.455 120.300 -0.042 0.000 2.462 51 Y HA 0.173 4.723 4.550 0.000 0.000 0.346 51 Y C -0.695 175.273 175.900 0.113 0.000 0.976 51 Y CA -1.577 56.567 58.100 0.074 0.000 1.044 51 Y CB 1.680 40.256 38.460 0.194 0.000 1.230 51 Y HN -0.101 nan 8.280 nan 0.000 0.455 52 D N 2.249 122.795 120.400 0.243 0.000 2.608 52 D HA 0.496 5.136 4.640 0.001 0.000 0.224 52 D C -0.754 175.663 176.300 0.195 0.000 1.123 52 D CA 0.282 54.385 54.000 0.172 0.000 1.030 52 D CB -0.482 40.381 40.800 0.106 0.000 1.093 52 D HN 0.639 nan 8.370 nan 0.000 0.497 53 A N 2.260 125.242 122.820 0.270 0.000 2.564 53 A HA 0.651 4.971 4.320 0.001 0.000 0.288 53 A C -1.103 176.569 177.584 0.147 0.000 1.164 53 A CA -0.754 51.360 52.037 0.128 0.000 0.712 53 A CB 1.156 20.121 19.000 -0.059 0.000 1.303 53 A HN 0.249 nan 8.150 nan 0.000 0.418 54 I N 0.933 121.476 120.570 -0.044 0.000 2.321 54 I HA 0.370 4.541 4.170 0.001 0.000 0.291 54 I C -1.085 174.941 176.117 -0.151 0.000 0.998 54 I CA -0.117 61.159 61.300 -0.040 0.000 1.227 54 I CB -0.043 37.849 38.000 -0.180 0.000 1.368 54 I HN 0.452 nan 8.210 nan 0.000 0.466 55 F N 5.220 125.105 119.950 -0.108 0.000 2.421 55 F HA 0.594 5.121 4.527 0.001 0.000 0.337 55 F C 0.273 176.091 175.800 0.029 0.000 1.105 55 F CA -0.694 57.256 58.000 -0.084 0.000 1.049 55 F CB 1.911 40.704 39.000 -0.345 0.000 1.139 55 F HN 0.069 nan 8.300 nan 0.000 0.479 56 V N 3.203 123.277 119.914 0.267 0.000 2.841 56 V HA 0.417 4.538 4.120 0.001 0.000 0.310 56 V C -0.743 175.434 176.094 0.139 0.000 1.090 56 V CA -1.303 61.068 62.300 0.118 0.000 0.930 56 V CB 2.316 34.106 31.823 -0.054 0.000 1.014 56 V HN 0.610 nan 8.190 nan 0.000 0.425 57 K N 2.697 123.152 120.400 0.090 0.000 2.292 57 K HA 0.808 5.129 4.320 0.001 0.000 0.257 57 K C -1.515 175.120 176.600 0.058 0.000 0.940 57 K CA -0.724 55.614 56.287 0.085 0.000 0.811 57 K CB 2.514 35.090 32.500 0.125 0.000 1.120 57 K HN 0.404 nan 8.250 nan 0.000 0.428 58 V N 2.508 122.388 119.914 -0.057 0.000 2.447 58 V HA 0.060 4.180 4.120 0.001 0.000 0.292 58 V C -0.725 175.068 176.094 -0.501 0.000 1.021 58 V CA -0.914 61.236 62.300 -0.251 0.000 0.850 58 V CB 1.576 33.075 31.823 -0.541 0.000 1.005 58 V HN 0.727 nan 8.190 nan 0.000 0.426 59 D N 3.735 123.733 120.400 -0.671 0.000 2.338 59 D HA 0.077 4.717 4.640 0.001 0.000 0.255 59 D C 1.259 177.285 176.300 -0.457 0.000 1.237 59 D CA -0.002 53.371 54.000 -1.045 0.000 0.883 59 D CB 1.971 42.359 40.800 -0.687 0.000 1.087 59 D HN 0.438 nan 8.370 nan 0.000 0.485 60 V N 1.644 121.327 119.914 -0.386 0.000 2.720 60 V HA -0.145 3.975 4.120 0.001 0.000 0.256 60 V C 1.178 177.221 176.094 -0.086 0.000 1.082 60 V CA 1.337 63.561 62.300 -0.127 0.000 1.101 60 V CB -0.235 31.543 31.823 -0.075 0.000 0.693 60 V HN 0.322 nan 8.190 nan 0.000 0.479 61 D N 0.554 120.879 120.400 -0.126 0.000 2.317 61 D HA 0.001 4.642 4.640 0.001 0.000 0.211 61 D C 2.072 178.343 176.300 -0.049 0.000 0.966 61 D CA 1.012 54.984 54.000 -0.047 0.000 0.876 61 D CB 0.039 40.832 40.800 -0.012 0.000 0.927 61 D HN 0.556 nan 8.370 nan 0.000 0.519 62 K N -0.404 119.945 120.400 -0.085 0.000 2.334 62 K HA 0.155 4.475 4.320 0.001 0.000 0.195 62 K C 0.209 176.793 176.600 -0.027 0.000 1.045 62 K CA 0.208 56.464 56.287 -0.052 0.000 1.004 62 K CB 0.983 33.444 32.500 -0.064 0.000 0.837 62 K HN -0.038 nan 8.250 nan 0.000 0.510 63 L N 1.278 122.486 121.223 -0.024 0.000 2.637 63 L HA 0.174 4.515 4.340 0.001 0.000 0.241 63 L C 0.556 177.450 176.870 0.040 0.000 1.398 63 L CA 0.066 54.918 54.840 0.020 0.000 0.895 63 L CB 1.057 43.140 42.059 0.040 0.000 1.183 63 L HN -0.014 nan 8.230 nan 0.000 0.497 64 E N -0.155 120.057 120.200 0.019 0.000 2.106 64 E HA -0.152 4.198 4.350 0.001 0.000 0.192 64 E C 1.117 177.727 176.600 0.016 0.000 0.984 64 E CA 1.011 57.420 56.400 0.014 0.000 0.806 64 E CB 0.335 30.039 29.700 0.007 0.000 0.750 64 E HN 0.520 nan 8.360 nan 0.000 0.458 65 E N 0.263 120.475 120.200 0.019 0.000 2.152 65 E HA -0.077 4.274 4.350 0.001 0.000 0.192 65 E C 2.105 178.720 176.600 0.025 0.000 0.983 65 E CA 0.908 57.313 56.400 0.009 0.000 0.818 65 E CB -0.061 29.642 29.700 0.004 0.000 0.758 65 E HN 0.218 nan 8.360 nan 0.000 0.467 66 T N 1.390 115.994 114.554 0.083 0.000 2.777 66 T HA -0.089 4.262 4.350 0.001 0.000 0.266 66 T C 2.046 176.865 174.700 0.198 0.000 1.040 66 T CA 1.279 63.493 62.100 0.190 0.000 1.141 66 T CB -0.168 68.865 68.868 0.276 0.000 0.868 66 T HN 0.235 nan 8.240 nan 0.000 0.444 67 A N 2.120 125.005 122.820 0.109 0.000 1.908 67 A HA -0.178 4.142 4.320 0.001 0.000 0.218 67 A C 2.394 179.903 177.584 -0.125 0.000 1.181 67 A CA 1.569 53.555 52.037 -0.086 0.000 0.627 67 A CB -0.529 18.442 19.000 -0.049 0.000 0.818 67 A HN 0.440 nan 8.150 nan 0.000 0.445 68 R N -0.505 119.956 120.500 -0.066 0.000 2.081 68 R HA -0.137 4.203 4.340 0.001 0.000 0.235 68 R C 2.381 178.611 176.300 -0.116 0.000 1.131 68 R CA 1.566 57.618 56.100 -0.080 0.000 0.960 68 R CB -0.363 29.904 30.300 -0.056 0.000 0.856 68 R HN 0.648 nan 8.270 nan 0.000 0.436 69 K N 0.353 120.668 120.400 -0.141 0.000 2.074 69 K HA -0.199 4.122 4.320 0.001 0.000 0.209 69 K C 0.805 177.154 176.600 -0.419 0.000 1.048 69 K CA 1.618 57.728 56.287 -0.295 0.000 0.926 69 K CB -0.028 32.243 32.500 -0.382 0.000 0.713 69 K HN 0.209 nan 8.250 nan 0.000 0.444 70 Y N 0.300 120.516 120.300 -0.140 0.000 2.524 70 Y HA 0.173 4.723 4.550 0.000 0.000 0.266 70 Y C 0.088 175.857 175.900 -0.217 0.000 1.180 70 Y CA -0.251 57.741 58.100 -0.179 0.000 1.244 70 Y CB 0.178 38.496 38.460 -0.237 0.000 1.125 70 Y HN 0.193 nan 8.280 nan 0.000 0.524 71 N N 0.992 119.628 118.700 -0.108 0.000 2.738 71 N HA -0.176 4.565 4.740 0.001 0.000 0.249 71 N C -1.238 174.192 175.510 -0.133 0.000 1.047 71 N CA 0.241 53.231 53.050 -0.100 0.000 0.707 71 N CB -1.094 37.354 38.487 -0.064 0.000 0.937 71 N HN 0.100 nan 8.380 nan 0.000 0.545 72 I N 0.587 121.029 120.570 -0.213 0.000 2.342 72 I HA 0.177 4.348 4.170 0.001 0.000 0.291 72 I C 1.625 177.657 176.117 -0.142 0.000 1.010 72 I CA 0.130 61.271 61.300 -0.265 0.000 1.308 72 I CB 1.269 38.946 38.000 -0.538 0.000 1.400 72 I HN 0.388 nan 8.210 nan 0.000 0.488 73 S N 4.709 120.357 115.700 -0.087 0.000 3.334 73 S HA 0.348 4.819 4.470 0.001 0.000 0.224 73 S C 0.756 175.366 174.600 0.016 0.000 0.959 73 S CA -0.054 58.131 58.200 -0.025 0.000 0.815 73 S CB 0.001 63.192 63.200 -0.015 0.000 0.861 73 S HN 0.599 nan 8.310 nan 0.000 0.596 74 A N 2.924 125.752 122.820 0.014 0.000 2.354 74 A HA 0.700 5.020 4.320 0.001 0.000 0.269 74 A C -0.091 177.518 177.584 0.041 0.000 1.109 74 A CA -0.272 51.795 52.037 0.050 0.000 0.800 74 A CB -0.008 19.018 19.000 0.043 0.000 1.045 74 A HN 0.457 nan 8.150 nan 0.000 0.489 75 M N 3.355 123.004 119.600 0.081 0.000 2.364 75 M HA 0.378 4.858 4.480 0.001 0.000 0.334 75 M C -2.357 173.955 176.300 0.020 0.000 1.107 75 M CA -2.194 53.114 55.300 0.012 0.000 0.988 75 M CB 1.238 33.820 32.600 -0.031 0.000 1.673 75 M HN 0.488 nan 8.290 nan 0.000 0.441 76 P HA 0.360 nan 4.420 nan 0.000 0.276 76 P C -0.792 176.396 177.300 -0.187 0.000 1.252 76 P CA -0.192 62.794 63.100 -0.190 0.000 0.802 76 P CB 0.744 32.219 31.700 -0.374 0.000 1.035 77 T N 1.081 115.475 114.554 -0.265 0.000 2.861 77 T HA 0.562 4.912 4.350 0.001 0.000 0.287 77 T C -0.774 173.778 174.700 -0.247 0.000 1.003 77 T CA -0.074 61.951 62.100 -0.126 0.000 0.977 77 T CB 0.393 69.229 68.868 -0.054 0.000 0.996 77 T HN 0.116 nan 8.240 nan 0.000 0.448 78 F N 3.365 123.362 119.950 0.079 0.000 2.458 78 F HA 0.678 5.206 4.527 0.001 0.000 0.336 78 F C 0.405 176.250 175.800 0.076 0.000 1.114 78 F CA -1.227 56.811 58.000 0.062 0.000 0.987 78 F CB 1.110 40.130 39.000 0.033 0.000 1.130 78 F HN 0.436 nan 8.300 nan 0.000 0.458 79 I N 0.523 121.217 120.570 0.206 0.000 2.646 79 I HA 0.956 5.126 4.170 0.001 0.000 0.299 79 I C -0.973 175.149 176.117 0.008 0.000 1.036 79 I CA -1.055 60.299 61.300 0.090 0.000 1.074 79 I CB 2.062 40.081 38.000 0.032 0.000 1.258 79 I HN 0.581 nan 8.210 nan 0.000 0.430 80 A N 6.777 129.562 122.820 -0.059 0.000 2.304 80 A HA 0.822 5.143 4.320 0.001 0.000 0.323 80 A C -0.623 176.832 177.584 -0.216 0.000 1.195 80 A CA -0.582 51.372 52.037 -0.140 0.000 0.826 80 A CB 0.572 19.476 19.000 -0.159 0.000 1.184 80 A HN 0.724 nan 8.150 nan 0.000 0.496 81 I N 2.129 122.595 120.570 -0.173 0.000 2.410 81 I HA 0.368 4.538 4.170 0.001 0.000 0.286 81 I C -0.352 175.698 176.117 -0.111 0.000 1.009 81 I CA -0.625 60.596 61.300 -0.132 0.000 1.111 81 I CB 2.000 39.945 38.000 -0.092 0.000 1.262 81 I HN 0.536 nan 8.210 nan 0.000 0.443 82 K N 5.709 126.042 120.400 -0.113 0.000 2.413 82 K HA 0.421 4.741 4.320 0.001 0.000 0.257 82 K C -0.057 176.527 176.600 -0.027 0.000 0.946 82 K CA -0.325 55.923 56.287 -0.065 0.000 0.823 82 K CB 0.672 33.121 32.500 -0.086 0.000 1.109 82 K HN 0.464 nan 8.250 nan 0.000 0.427 83 N N 3.285 121.985 118.700 -0.001 0.000 2.721 83 N HA -0.225 4.515 4.740 0.001 0.000 0.249 83 N C 0.484 176.003 175.510 0.015 0.000 1.072 83 N CA 1.565 54.622 53.050 0.012 0.000 0.710 83 N CB -1.289 37.206 38.487 0.014 0.000 0.993 83 N HN 1.054 nan 8.380 nan 0.000 0.547 84 G N -0.726 108.086 108.800 0.019 0.000 2.205 84 G HA2 -0.352 3.609 3.960 0.001 0.000 0.261 84 G HA3 -0.352 3.609 3.960 0.001 0.000 0.261 84 G C -0.139 174.790 174.900 0.048 0.000 0.980 84 G CA 0.961 46.083 45.100 0.038 0.000 0.632 84 G HN 0.852 nan 8.290 nan 0.000 0.533 85 E N 0.252 120.465 120.200 0.021 0.000 2.191 85 E HA 0.662 5.012 4.350 0.001 0.000 0.274 85 E C 0.075 176.675 176.600 0.000 0.000 0.948 85 E CA -1.241 55.176 56.400 0.027 0.000 0.802 85 E CB 1.616 31.319 29.700 0.005 0.000 1.137 85 E HN 0.053 nan 8.360 nan 0.000 0.397 86 K N 2.714 123.150 120.400 0.060 0.000 2.416 86 K HA 0.032 4.353 4.320 0.001 0.000 0.283 86 K C 0.423 176.961 176.600 -0.103 0.000 1.037 86 K CA 0.229 56.520 56.287 0.008 0.000 0.995 86 K CB 1.096 33.681 32.500 0.142 0.000 0.938 86 K HN 0.629 nan 8.250 nan 0.000 0.475 87 V N 0.898 120.646 119.914 -0.278 0.000 3.562 87 V HA 0.431 4.551 4.120 0.001 0.000 0.270 87 V C 0.579 176.394 176.094 -0.466 0.000 1.418 87 V CA 0.384 62.410 62.300 -0.456 0.000 1.033 87 V CB 0.489 31.827 31.823 -0.809 0.000 0.820 87 V HN 0.711 nan 8.190 nan 0.000 0.441 88 G N 0.648 109.247 108.800 -0.335 0.000 2.673 88 G HA2 0.632 4.593 3.960 0.001 0.000 0.292 88 G HA3 0.632 4.593 3.960 0.001 0.000 0.292 88 G C -2.422 172.497 174.900 0.032 0.000 1.450 88 G CA 0.086 45.172 45.100 -0.024 0.000 0.837 88 G HN 0.589 nan 8.290 nan 0.000 0.505 89 D N -1.885 118.578 120.400 0.104 0.000 2.602 89 D HA 0.585 5.225 4.640 0.001 0.000 0.236 89 D C -1.192 175.194 176.300 0.142 0.000 1.209 89 D CA -0.743 53.326 54.000 0.115 0.000 0.831 89 D CB 2.212 43.060 40.800 0.081 0.000 1.478 89 D HN 0.437 nan 8.370 nan 0.000 0.438 90 V N 0.992 121.020 119.914 0.190 0.000 2.483 90 V HA 0.463 4.584 4.120 0.001 0.000 0.297 90 V C -0.528 175.705 176.094 0.232 0.000 1.027 90 V CA -0.840 61.578 62.300 0.197 0.000 0.855 90 V CB 1.736 33.672 31.823 0.189 0.000 0.995 90 V HN 0.626 nan 8.190 nan 0.000 0.424 91 V N 4.635 124.641 119.914 0.153 0.000 2.370 91 V HA 0.920 5.040 4.120 0.001 0.000 0.279 91 V C 0.693 176.869 176.094 0.137 0.000 1.029 91 V CA 0.683 63.058 62.300 0.125 0.000 0.870 91 V CB 0.740 32.607 31.823 0.074 0.000 0.984 91 V HN 1.349 nan 8.190 nan 0.000 0.451 92 G N 4.280 113.172 108.800 0.153 0.000 2.663 92 G HA2 0.250 4.210 3.960 0.001 0.000 0.686 92 G HA3 0.250 4.210 3.960 0.001 0.000 0.686 92 G C -0.128 174.920 174.900 0.246 0.000 1.288 92 G CA -0.367 44.827 45.100 0.157 0.000 0.836 92 G HN 1.561 nan 8.290 nan 0.000 0.584 93 A N 0.135 123.071 122.820 0.194 0.000 3.056 93 A HA 0.666 4.987 4.320 0.001 0.000 0.274 93 A C 0.872 178.527 177.584 0.119 0.000 1.661 93 A CA 1.132 53.297 52.037 0.213 0.000 1.363 93 A CB -0.323 18.771 19.000 0.157 0.000 1.139 93 A HN 2.153 nan 8.150 nan 0.000 0.598 94 S N 1.828 117.578 115.700 0.083 0.000 2.622 94 S HA 0.331 4.802 4.470 0.001 0.000 0.283 94 S C 0.702 175.264 174.600 -0.063 0.000 1.197 94 S CA -0.580 57.630 58.200 0.017 0.000 1.146 94 S CB 0.042 63.259 63.200 0.028 0.000 1.007 94 S HN 0.536 nan 8.310 nan 0.000 0.478 95 I N 5.724 126.263 120.570 -0.053 0.000 2.394 95 I HA 0.046 4.216 4.170 0.001 0.000 0.251 95 I C 2.279 178.362 176.117 -0.058 0.000 1.136 95 I CA 1.827 63.078 61.300 -0.081 0.000 1.425 95 I CB -0.395 37.591 38.000 -0.023 0.000 1.079 95 I HN 0.777 nan 8.210 nan 0.000 0.425 96 A N 0.195 122.999 122.820 -0.028 0.000 1.883 96 A HA -0.262 4.058 4.320 0.001 0.000 0.217 96 A C 2.358 179.924 177.584 -0.030 0.000 1.186 96 A CA 1.970 53.997 52.037 -0.017 0.000 0.624 96 A CB -0.627 18.371 19.000 -0.004 0.000 0.822 96 A HN 0.434 nan 8.150 nan 0.000 0.444 97 K N -0.526 119.854 120.400 -0.033 0.000 2.097 97 K HA -0.071 4.250 4.320 0.001 0.000 0.206 97 K C 1.852 178.420 176.600 -0.054 0.000 1.049 97 K CA 1.385 57.656 56.287 -0.028 0.000 0.933 97 K CB -0.329 32.170 32.500 -0.001 0.000 0.717 97 K HN 0.323 nan 8.250 nan 0.000 0.442 98 V N 1.366 121.206 119.914 -0.123 0.000 2.358 98 V HA -0.233 3.887 4.120 0.001 0.000 0.246 98 V C 2.266 178.298 176.094 -0.103 0.000 1.047 98 V CA 1.821 64.016 62.300 -0.176 0.000 1.035 98 V CB -0.348 31.216 31.823 -0.431 0.000 0.658 98 V HN 0.382 nan 8.190 nan 0.000 0.452 99 E N -0.049 120.100 120.200 -0.085 0.000 2.072 99 E HA -0.251 4.099 4.350 0.001 0.000 0.191 99 E C 1.869 178.398 176.600 -0.119 0.000 0.985 99 E CA 1.403 57.746 56.400 -0.095 0.000 0.801 99 E CB -0.061 29.637 29.700 -0.003 0.000 0.750 99 E HN 0.562 nan 8.360 nan 0.000 0.452 100 D N 0.331 120.689 120.400 -0.070 0.000 2.123 100 D HA -0.208 4.432 4.640 0.001 0.000 0.196 100 D C 1.902 178.146 176.300 -0.094 0.000 0.992 100 D CA 1.143 55.101 54.000 -0.070 0.000 0.833 100 D CB -0.248 40.525 40.800 -0.045 0.000 0.954 100 D HN 0.291 nan 8.370 nan 0.000 0.455 101 M N -0.003 119.564 119.600 -0.055 0.000 2.117 101 M HA -0.143 4.338 4.480 0.001 0.000 0.262 101 M C 1.986 178.291 176.300 0.007 0.000 1.065 101 M CA 1.289 56.597 55.300 0.013 0.000 1.114 101 M CB 0.014 32.678 32.600 0.107 0.000 1.361 101 M HN -0.056 nan 8.290 nan 0.000 0.408 102 I N 0.273 120.787 120.570 -0.095 0.000 2.179 102 I HA -0.324 3.847 4.170 0.001 0.000 0.242 102 I C 2.235 178.226 176.117 -0.209 0.000 1.088 102 I CA 1.453 62.640 61.300 -0.189 0.000 1.357 102 I CB -0.416 37.332 38.000 -0.420 0.000 1.051 102 I HN 0.300 nan 8.210 nan 0.000 0.409 103 K N 0.765 121.024 120.400 -0.234 0.000 2.057 103 K HA -0.241 4.079 4.320 0.001 0.000 0.207 103 K C 2.154 178.667 176.600 -0.144 0.000 1.049 103 K CA 1.403 57.606 56.287 -0.140 0.000 0.931 103 K CB -0.170 32.284 32.500 -0.076 0.000 0.714 103 K HN 0.182 nan 8.250 nan 0.000 0.440 104 K N 0.106 120.361 120.400 -0.242 0.000 2.097 104 K HA -0.138 4.183 4.320 0.001 0.000 0.206 104 K C 1.224 177.516 176.600 -0.513 0.000 1.049 104 K CA 1.468 57.486 56.287 -0.447 0.000 0.933 104 K CB 0.054 32.144 32.500 -0.684 0.000 0.717 104 K HN 0.033 nan 8.250 nan 0.000 0.442 105 F N 0.049 119.972 119.950 -0.045 0.000 2.720 105 F HA 0.288 4.817 4.527 0.003 0.000 0.301 105 F C 1.162 176.941 175.800 -0.034 0.000 1.103 105 F CA -0.577 57.401 58.000 -0.036 0.000 1.291 105 F CB 0.091 39.067 39.000 -0.041 0.000 1.086 105 F HN -0.055 nan 8.300 nan 0.000 0.592 106 I N 0.000 120.620 120.570 0.084 0.000 2.984 106 I HA 0.000 4.170 4.170 0.001 0.000 0.288 106 I CA 0.000 61.340 61.300 0.067 0.000 1.566 106 I CB 0.000 38.030 38.000 0.051 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494