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 2pei_1_D DATA FIRST_RESID 2 DATA SEQUENCE EFKKVAKETA ITLQSYLTYQ AVRLISQQLS ETNPGQAIWL GEFSKRHPIQ DATA SEQUENCE ESDLYLEAXX LENKELVLRI LTVRENLAEG VLEFLPEXVL SQIKQSNGNH DATA SEQUENCE RRSLLERL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.432 176.600 -0.280 0.000 1.382 2 E CA 0.000 56.324 56.400 -0.128 0.000 0.976 2 E CB 0.000 29.596 29.700 -0.173 0.000 0.812 3 F N -0.090 119.861 119.950 0.000 0.000 2.766 3 F HA 0.434 4.962 4.527 0.001 0.000 0.355 3 F C 1.716 177.516 175.800 0.001 0.000 1.434 3 F CA 0.143 58.143 58.000 0.000 0.000 1.139 3 F CB 1.231 40.231 39.000 -0.000 0.000 1.816 3 F HN 0.302 nan 8.300 nan 0.000 0.600 4 K N 0.398 120.871 120.400 0.121 0.000 2.057 4 K HA -0.171 4.150 4.320 0.001 0.000 0.207 4 K C 1.914 178.562 176.600 0.080 0.000 1.049 4 K CA 2.030 58.366 56.287 0.081 0.000 0.931 4 K CB -0.244 32.280 32.500 0.040 0.000 0.714 4 K HN 0.302 nan 8.250 nan 0.000 0.440 5 K N 0.320 120.769 120.400 0.083 0.000 2.097 5 K HA -0.022 4.298 4.320 0.001 0.000 0.206 5 K C 1.919 178.552 176.600 0.056 0.000 1.049 5 K CA 1.520 57.843 56.287 0.061 0.000 0.933 5 K CB -0.437 32.098 32.500 0.058 0.000 0.717 5 K HN 0.160 nan 8.250 nan 0.000 0.442 6 V N 0.500 120.458 119.914 0.074 0.000 2.591 6 V HA -0.088 4.032 4.120 0.001 0.000 0.249 6 V C 2.200 178.309 176.094 0.025 0.000 1.053 6 V CA 1.566 63.886 62.300 0.033 0.000 1.068 6 V CB -0.407 31.415 31.823 -0.002 0.000 0.689 6 V HN 0.470 nan 8.190 nan 0.000 0.462 7 A N -0.001 122.851 122.820 0.053 0.000 1.933 7 A HA -0.198 4.123 4.320 0.001 0.000 0.218 7 A C 2.470 180.074 177.584 0.033 0.000 1.175 7 A CA 2.110 54.173 52.037 0.044 0.000 0.628 7 A CB -0.427 18.610 19.000 0.062 0.000 0.814 7 A HN 0.427 nan 8.150 nan 0.000 0.444 8 K N -0.299 120.122 120.400 0.035 0.000 1.985 8 K HA -0.120 4.201 4.320 0.001 0.000 0.210 8 K C 1.966 178.580 176.600 0.024 0.000 1.047 8 K CA 1.710 58.015 56.287 0.029 0.000 0.932 8 K CB -0.721 31.796 32.500 0.029 0.000 0.716 8 K HN 0.812 nan 8.250 nan 0.000 0.439 9 E N -0.275 119.937 120.200 0.020 0.000 2.204 9 E HA -0.104 4.247 4.350 0.001 0.000 0.194 9 E C 2.113 178.718 176.600 0.008 0.000 0.989 9 E CA 1.407 57.815 56.400 0.013 0.000 0.824 9 E CB -0.176 29.529 29.700 0.007 0.000 0.756 9 E HN 0.366 nan 8.360 nan 0.000 0.477 10 T N 0.723 115.281 114.554 0.005 0.000 2.812 10 T HA -0.063 4.288 4.350 0.001 0.000 0.264 10 T C 2.004 176.710 174.700 0.011 0.000 1.042 10 T CA 1.060 63.159 62.100 -0.002 0.000 1.140 10 T CB -0.091 68.770 68.868 -0.012 0.000 0.870 10 T HN 0.234 nan 8.240 nan 0.000 0.445 11 A N 1.013 123.845 122.820 0.020 0.000 1.933 11 A HA 0.002 4.323 4.320 0.001 0.000 0.218 11 A C 2.223 179.830 177.584 0.038 0.000 1.175 11 A CA 1.130 53.185 52.037 0.031 0.000 0.628 11 A CB -0.747 18.272 19.000 0.031 0.000 0.814 11 A HN 0.495 nan 8.150 nan 0.000 0.444 12 I N -0.634 119.956 120.570 0.033 0.000 2.179 12 I HA -0.239 3.932 4.170 0.001 0.000 0.242 12 I C 2.623 178.766 176.117 0.044 0.000 1.088 12 I CA 1.843 63.165 61.300 0.037 0.000 1.357 12 I CB -0.512 37.506 38.000 0.030 0.000 1.051 12 I HN 0.226 nan 8.210 nan 0.000 0.409 13 T N 0.820 115.395 114.554 0.034 0.000 2.759 13 T HA -0.157 4.194 4.350 0.001 0.000 0.269 13 T C 1.913 176.659 174.700 0.078 0.000 1.042 13 T CA 1.224 63.347 62.100 0.039 0.000 1.140 13 T CB -0.232 68.639 68.868 0.005 0.000 0.864 13 T HN 0.249 nan 8.240 nan 0.000 0.455 14 L N 0.517 121.781 121.223 0.069 0.000 2.156 14 L HA -0.058 4.283 4.340 0.001 0.000 0.208 14 L C 2.806 179.757 176.870 0.136 0.000 1.095 14 L CA 1.113 56.018 54.840 0.108 0.000 0.770 14 L CB -0.327 41.775 42.059 0.070 0.000 0.914 14 L HN 0.341 nan 8.230 nan 0.000 0.439 15 Q N -0.747 119.110 119.800 0.096 0.000 2.079 15 Q HA -0.182 4.158 4.340 0.001 0.000 0.200 15 Q C 2.194 178.249 176.000 0.091 0.000 0.974 15 Q CA 1.920 57.774 55.803 0.084 0.000 0.840 15 Q CB 0.139 28.915 28.738 0.064 0.000 0.898 15 Q HN 0.387 nan 8.270 nan 0.000 0.430 16 S N -0.154 115.602 115.700 0.094 0.000 2.348 16 S HA -0.182 4.289 4.470 0.001 0.000 0.221 16 S C 1.558 176.227 174.600 0.115 0.000 1.033 16 S CA 1.272 59.521 58.200 0.082 0.000 1.010 16 S CB -0.614 62.625 63.200 0.065 0.000 0.891 16 S HN 0.524 nan 8.310 nan 0.000 0.442 17 Y N 2.043 122.373 120.300 0.051 0.000 2.207 17 Y HA -0.107 4.444 4.550 0.001 0.000 0.287 17 Y C 1.890 177.884 175.900 0.157 0.000 1.156 17 Y CA 1.303 59.464 58.100 0.102 0.000 1.182 17 Y CB -0.323 38.173 38.460 0.059 0.000 0.979 17 Y HN 0.156 nan 8.280 nan 0.000 0.521 18 L N -1.323 119.973 121.223 0.122 0.000 2.156 18 L HA -0.180 4.161 4.340 0.001 0.000 0.208 18 L C 2.224 179.083 176.870 -0.019 0.000 1.095 18 L CA 1.510 56.372 54.840 0.037 0.000 0.770 18 L CB -0.742 41.367 42.059 0.084 0.000 0.914 18 L HN 0.154 nan 8.230 nan 0.000 0.439 19 T N -1.038 113.525 114.554 0.015 0.000 2.788 19 T HA -0.263 4.088 4.350 0.001 0.000 0.268 19 T C 1.661 176.336 174.700 -0.042 0.000 1.044 19 T CA 1.565 63.669 62.100 0.008 0.000 1.139 19 T CB -0.373 68.517 68.868 0.037 0.000 0.867 19 T HN 0.415 nan 8.240 nan 0.000 0.454 20 Y N 1.564 121.744 120.300 -0.201 0.000 2.314 20 Y HA -0.011 4.540 4.550 0.001 0.000 0.293 20 Y C 2.482 178.237 175.900 -0.242 0.000 1.129 20 Y CA 1.070 59.018 58.100 -0.253 0.000 1.201 20 Y CB -0.288 37.980 38.460 -0.320 0.000 0.999 20 Y HN 0.066 nan 8.280 nan 0.000 0.541 21 Q N 0.486 119.964 119.800 -0.536 0.000 2.245 21 Q HA 0.071 4.412 4.340 0.001 0.000 0.201 21 Q C 2.277 178.089 176.000 -0.313 0.000 0.955 21 Q CA 1.207 56.686 55.803 -0.540 0.000 0.870 21 Q CB -0.291 28.249 28.738 -0.329 0.000 0.945 21 Q HN 0.569 nan 8.270 nan 0.000 0.461 22 A N -0.478 122.226 122.820 -0.194 0.000 1.851 22 A HA -0.171 4.150 4.320 0.001 0.000 0.216 22 A C 2.179 179.696 177.584 -0.112 0.000 1.195 22 A CA 1.768 53.741 52.037 -0.106 0.000 0.622 22 A CB -1.108 17.868 19.000 -0.041 0.000 0.831 22 A HN 0.253 nan 8.150 nan 0.000 0.444 23 V N 0.111 119.960 119.914 -0.109 0.000 2.380 23 V HA -0.286 3.834 4.120 0.001 0.000 0.251 23 V C 2.693 178.724 176.094 -0.106 0.000 1.063 23 V CA 2.431 64.705 62.300 -0.044 0.000 1.055 23 V CB -0.828 31.012 31.823 0.030 0.000 0.657 23 V HN 0.621 nan 8.190 nan 0.000 0.455 24 R N -0.531 119.814 120.500 -0.259 0.000 2.066 24 R HA -0.156 4.185 4.340 0.001 0.000 0.232 24 R C 2.331 178.545 176.300 -0.145 0.000 1.131 24 R CA 1.812 57.759 56.100 -0.255 0.000 0.955 24 R CB -0.400 29.615 30.300 -0.475 0.000 0.851 24 R HN 0.437 nan 8.270 nan 0.000 0.432 25 L N 1.232 122.370 121.223 -0.140 0.000 2.043 25 L HA -0.170 4.171 4.340 0.001 0.000 0.212 25 L C 2.007 178.846 176.870 -0.051 0.000 1.075 25 L CA 1.749 56.539 54.840 -0.083 0.000 0.752 25 L CB -0.274 41.740 42.059 -0.075 0.000 0.891 25 L HN 0.257 nan 8.230 nan 0.000 0.432 26 I N -1.382 119.161 120.570 -0.044 0.000 2.546 26 I HA -0.226 3.944 4.170 0.001 0.000 0.255 26 I C 2.249 178.363 176.117 -0.004 0.000 1.163 26 I CA 0.982 62.272 61.300 -0.018 0.000 1.457 26 I CB -0.256 37.740 38.000 -0.007 0.000 1.092 26 I HN 0.209 nan 8.210 nan 0.000 0.434 27 S N 0.200 115.896 115.700 -0.007 0.000 2.368 27 S HA -0.225 4.246 4.470 0.001 0.000 0.224 27 S C 1.943 176.546 174.600 0.004 0.000 1.029 27 S CA 1.209 59.415 58.200 0.011 0.000 0.988 27 S CB -0.233 62.973 63.200 0.011 0.000 0.838 27 S HN 0.441 nan 8.310 nan 0.000 0.462 28 Q N 1.003 120.796 119.800 -0.013 0.000 2.084 28 Q HA -0.133 4.208 4.340 0.001 0.000 0.202 28 Q C 2.422 178.418 176.000 -0.007 0.000 0.978 28 Q CA 1.377 57.174 55.803 -0.011 0.000 0.844 28 Q CB -0.171 28.555 28.738 -0.020 0.000 0.898 28 Q HN 0.573 nan 8.270 nan 0.000 0.426 29 Q N 0.068 119.862 119.800 -0.010 0.000 2.061 29 Q HA -0.170 4.170 4.340 0.001 0.000 0.204 29 Q C 2.105 178.103 176.000 -0.002 0.000 0.984 29 Q CA 1.243 57.041 55.803 -0.008 0.000 0.846 29 Q CB -0.165 28.566 28.738 -0.011 0.000 0.902 29 Q HN 0.387 nan 8.270 nan 0.000 0.421 30 L N 0.693 121.918 121.223 0.003 0.000 2.131 30 L HA -0.169 4.171 4.340 0.001 0.000 0.210 30 L C 2.567 179.445 176.870 0.013 0.000 1.092 30 L CA 1.217 56.062 54.840 0.008 0.000 0.759 30 L CB -0.583 41.488 42.059 0.020 0.000 0.903 30 L HN 0.318 nan 8.230 nan 0.000 0.435 31 S N -1.030 114.678 115.700 0.014 0.000 2.474 31 S HA -0.153 4.318 4.470 0.001 0.000 0.235 31 S C 1.537 176.143 174.600 0.010 0.000 0.997 31 S CA 0.894 59.103 58.200 0.016 0.000 0.949 31 S CB -0.175 63.035 63.200 0.015 0.000 0.766 31 S HN 0.528 nan 8.310 nan 0.000 0.517 32 E N -0.104 120.100 120.200 0.005 0.000 2.431 32 E HA 0.113 4.464 4.350 0.001 0.000 0.200 32 E C 1.213 177.813 176.600 0.001 0.000 0.995 32 E CA 0.604 57.005 56.400 0.002 0.000 0.915 32 E CB 0.336 30.035 29.700 -0.000 0.000 0.930 32 E HN 0.519 nan 8.360 nan 0.000 0.496 33 T N 0.143 114.697 114.554 -0.000 0.000 3.114 33 T HA 0.043 4.394 4.350 0.001 0.000 0.240 33 T C 0.553 175.250 174.700 -0.005 0.000 0.983 33 T CA 0.164 62.262 62.100 -0.004 0.000 1.151 33 T CB 0.213 69.076 68.868 -0.007 0.000 0.974 33 T HN -0.021 nan 8.240 nan 0.000 0.442 34 N N 2.135 120.833 118.700 -0.003 0.000 2.752 34 N HA 0.243 4.984 4.740 0.001 0.000 0.260 34 N C -3.038 172.479 175.510 0.011 0.000 1.562 34 N CA -1.617 51.431 53.050 -0.004 0.000 0.788 34 N CB 1.465 39.942 38.487 -0.017 0.000 1.192 34 N HN 0.130 nan 8.380 nan 0.000 0.503 35 P HA 0.173 nan 4.420 nan 0.000 0.271 35 P C 0.889 178.213 177.300 0.041 0.000 1.218 35 P CA 0.953 64.071 63.100 0.029 0.000 0.780 35 P CB 1.359 33.072 31.700 0.023 0.000 0.901 36 G N 2.328 111.167 108.800 0.064 0.000 2.363 36 G HA2 -0.356 3.605 3.960 0.001 0.000 0.238 36 G HA3 -0.356 3.605 3.960 0.001 0.000 0.238 36 G C 1.192 176.163 174.900 0.119 0.000 1.062 36 G CA 0.639 45.791 45.100 0.086 0.000 0.629 36 G HN 0.569 nan 8.290 nan 0.000 0.514 37 Q N 1.016 120.861 119.800 0.075 0.000 2.084 37 Q HA 0.354 4.695 4.340 0.001 0.000 0.202 37 Q C 2.855 178.952 176.000 0.163 0.000 0.978 37 Q CA 2.858 58.710 55.803 0.082 0.000 0.844 37 Q CB -0.570 28.166 28.738 -0.003 0.000 0.898 37 Q HN 1.139 nan 8.270 nan 0.000 0.426 38 A N -0.318 122.570 122.820 0.112 0.000 1.972 38 A HA -0.124 4.197 4.320 0.001 0.000 0.219 38 A C 1.951 179.613 177.584 0.131 0.000 1.169 38 A CA 1.366 53.468 52.037 0.109 0.000 0.635 38 A CB -0.473 18.567 19.000 0.065 0.000 0.810 38 A HN 0.450 nan 8.150 nan 0.000 0.446 39 I N -2.804 117.848 120.570 0.136 0.000 2.333 39 I HA -0.127 4.043 4.170 0.001 0.000 0.246 39 I C 2.125 178.341 176.117 0.166 0.000 1.106 39 I CA 0.855 62.230 61.300 0.123 0.000 1.411 39 I CB -0.359 37.700 38.000 0.099 0.000 1.082 39 I HN 0.650 nan 8.210 nan 0.000 0.420 40 W N 0.952 122.278 121.300 0.043 0.000 2.304 40 W HA -0.325 4.335 4.660 0.001 0.000 0.315 40 W C 2.344 178.922 176.519 0.097 0.000 1.233 40 W CA 1.894 59.274 57.345 0.059 0.000 1.261 40 W CB -0.365 29.109 29.460 0.024 0.000 1.150 40 W HN 0.153 nan 8.180 nan 0.000 0.494 41 L N 0.957 122.391 121.223 0.352 0.000 2.131 41 L HA 0.075 4.415 4.340 0.001 0.000 0.210 41 L C 2.286 179.227 176.870 0.118 0.000 1.092 41 L CA 2.575 57.554 54.840 0.232 0.000 0.759 41 L CB -1.264 40.954 42.059 0.265 0.000 0.903 41 L HN 0.077 nan 8.230 nan 0.000 0.435 42 G N -1.579 107.275 108.800 0.090 0.000 2.396 42 G HA2 -0.218 3.743 3.960 0.001 0.000 0.214 42 G HA3 -0.218 3.743 3.960 0.001 0.000 0.214 42 G C 1.430 176.342 174.900 0.021 0.000 1.166 42 G CA 0.545 45.688 45.100 0.073 0.000 0.793 42 G HN 0.368 nan 8.290 nan 0.000 0.533 43 E N 0.075 120.250 120.200 -0.042 0.000 2.097 43 E HA -0.141 4.210 4.350 0.001 0.000 0.196 43 E C 1.917 178.421 176.600 -0.160 0.000 1.000 43 E CA 0.752 57.088 56.400 -0.106 0.000 0.804 43 E CB -0.437 29.180 29.700 -0.139 0.000 0.740 43 E HN 0.401 nan 8.360 nan 0.000 0.454 44 F N 0.133 119.827 119.950 -0.426 0.000 2.186 44 F HA -0.125 4.403 4.527 0.001 0.000 0.299 44 F C 2.198 177.953 175.800 -0.075 0.000 1.090 44 F CA 1.387 59.141 58.000 -0.409 0.000 1.307 44 F CB -0.141 38.383 39.000 -0.793 0.000 1.019 44 F HN -0.088 nan 8.300 nan 0.000 0.489 45 S N 0.021 115.834 115.700 0.188 0.000 2.481 45 S HA -0.107 4.364 4.470 0.001 0.000 0.231 45 S C 1.743 176.373 174.600 0.050 0.000 0.996 45 S CA 0.697 59.051 58.200 0.257 0.000 0.942 45 S CB -0.189 63.183 63.200 0.287 0.000 0.768 45 S HN 0.383 nan 8.310 nan 0.000 0.520 46 K N 1.440 121.814 120.400 -0.044 0.000 1.967 46 K HA 0.054 4.375 4.320 0.001 0.000 0.212 46 K C 2.207 178.697 176.600 -0.183 0.000 1.044 46 K CA 0.907 57.139 56.287 -0.092 0.000 0.942 46 K CB -0.199 32.246 32.500 -0.092 0.000 0.726 46 K HN 0.141 nan 8.250 nan 0.000 0.440 47 R N 0.230 120.540 120.500 -0.317 0.000 2.226 47 R HA -0.097 4.244 4.340 0.001 0.000 0.246 47 R C 0.212 176.050 176.300 -0.770 0.000 1.161 47 R CA 0.977 56.749 56.100 -0.546 0.000 0.997 47 R CB -0.234 29.652 30.300 -0.691 0.000 0.870 47 R HN 0.388 nan 8.270 nan 0.000 0.465 48 H N -0.426 118.455 119.070 -0.315 0.000 3.018 48 H HA 0.225 4.782 4.556 0.001 0.000 0.334 48 H C -2.520 172.823 175.328 0.024 0.000 0.983 48 H CA -2.541 53.391 56.048 -0.194 0.000 1.363 48 H CB 1.997 31.527 29.762 -0.386 0.000 1.668 48 H HN -0.063 nan 8.280 nan 0.000 0.513 49 P HA 0.116 nan 4.420 nan 0.000 0.276 49 P C 1.074 178.398 177.300 0.039 0.000 1.253 49 P CA -0.209 62.923 63.100 0.052 0.000 0.766 49 P CB 1.172 32.878 31.700 0.010 0.000 0.845 50 I N 2.631 123.107 120.570 -0.156 0.000 2.850 50 I HA -0.277 3.893 4.170 0.001 0.000 0.266 50 I C 1.722 177.735 176.117 -0.173 0.000 1.257 50 I CA 1.325 62.359 61.300 -0.443 0.000 1.465 50 I CB 0.065 37.707 38.000 -0.597 0.000 1.091 50 I HN 0.295 nan 8.210 nan 0.000 0.467 51 Q N 0.821 120.570 119.800 -0.084 0.000 2.291 51 Q HA -0.083 4.258 4.340 0.001 0.000 0.205 51 Q C 0.186 176.185 176.000 -0.001 0.000 0.970 51 Q CA 0.825 56.604 55.803 -0.040 0.000 0.876 51 Q CB 0.067 28.782 28.738 -0.038 0.000 0.935 51 Q HN 0.430 nan 8.270 nan 0.000 0.455 52 E N -0.001 120.211 120.200 0.021 0.000 2.026 52 E HA 0.183 4.534 4.350 0.001 0.000 0.253 52 E C 0.063 176.714 176.600 0.085 0.000 1.056 52 E CA -0.114 56.317 56.400 0.052 0.000 0.927 52 E CB 1.035 30.772 29.700 0.062 0.000 1.172 52 E HN 0.010 nan 8.360 nan 0.000 0.445 53 S N 2.227 117.968 115.700 0.068 0.000 2.380 53 S HA -0.212 4.259 4.470 0.001 0.000 0.229 53 S C 1.196 175.891 174.600 0.158 0.000 1.050 53 S CA 1.791 60.052 58.200 0.100 0.000 1.100 53 S CB 0.036 63.281 63.200 0.076 0.000 0.984 53 S HN 0.447 nan 8.310 nan 0.000 0.434 54 D N 0.821 121.288 120.400 0.112 0.000 2.144 54 D HA -0.033 4.608 4.640 0.001 0.000 0.200 54 D C 2.302 178.666 176.300 0.107 0.000 0.978 54 D CA 1.237 55.298 54.000 0.101 0.000 0.833 54 D CB -0.850 39.991 40.800 0.069 0.000 0.961 54 D HN 0.391 nan 8.370 nan 0.000 0.470 55 L N 0.432 121.721 121.223 0.109 0.000 1.989 55 L HA -0.205 4.136 4.340 0.001 0.000 0.211 55 L C 2.620 179.564 176.870 0.123 0.000 1.071 55 L CA 2.167 57.066 54.840 0.099 0.000 0.749 55 L CB -2.054 40.062 42.059 0.095 0.000 0.890 55 L HN 0.133 nan 8.230 nan 0.000 0.431 56 Y N 0.038 120.368 120.300 0.051 0.000 2.040 56 Y HA -0.296 4.255 4.550 0.002 0.000 0.275 56 Y C 2.364 178.345 175.900 0.135 0.000 1.171 56 Y CA 2.555 60.712 58.100 0.096 0.000 1.123 56 Y CB -0.297 38.247 38.460 0.140 0.000 0.963 56 Y HN 0.326 nan 8.280 nan 0.000 0.493 57 L N -0.224 121.116 121.223 0.194 0.000 2.093 57 L HA -0.183 4.158 4.340 0.001 0.000 0.208 57 L C 2.443 179.316 176.870 0.004 0.000 1.085 57 L CA 1.712 56.586 54.840 0.056 0.000 0.755 57 L CB -0.621 41.508 42.059 0.115 0.000 0.904 57 L HN 0.253 nan 8.230 nan 0.000 0.435 58 E N 0.690 120.907 120.200 0.029 0.000 2.110 58 E HA -0.097 4.254 4.350 0.001 0.000 0.193 58 E C 1.224 177.815 176.600 -0.014 0.000 0.988 58 E CA 0.814 57.221 56.400 0.011 0.000 0.804 58 E CB 0.091 29.805 29.700 0.024 0.000 0.745 58 E HN 0.464 nan 8.360 nan 0.000 0.458 63 E N -0.488 119.738 120.200 0.045 0.000 2.421 63 E HA 0.264 4.615 4.350 0.001 0.000 0.209 63 E C 0.220 176.744 176.600 -0.126 0.000 0.871 63 E CA 0.155 56.591 56.400 0.060 0.000 1.064 63 E CB 0.955 30.851 29.700 0.326 0.000 1.075 63 E HN 0.115 nan 8.360 nan 0.000 0.513 64 N N 0.703 119.299 118.700 -0.172 0.000 2.946 64 N HA 0.074 4.814 4.740 0.001 0.000 0.213 64 N C -0.132 175.261 175.510 -0.195 0.000 1.440 64 N CA 0.082 52.954 53.050 -0.297 0.000 0.745 64 N CB 0.511 38.629 38.487 -0.615 0.000 1.471 64 N HN -0.126 nan 8.380 nan 0.000 0.569 65 K N 0.461 120.779 120.400 -0.137 0.000 2.044 65 K HA -0.210 4.111 4.320 0.001 0.000 0.210 65 K C 1.873 178.416 176.600 -0.096 0.000 1.049 65 K CA 2.308 58.537 56.287 -0.097 0.000 0.927 65 K CB 0.166 32.623 32.500 -0.072 0.000 0.713 65 K HN 0.589 nan 8.250 nan 0.000 0.443 66 E N 1.149 121.282 120.200 -0.111 0.000 2.153 66 E HA -0.160 4.190 4.350 0.001 0.000 0.194 66 E C 1.837 178.385 176.600 -0.086 0.000 0.988 66 E CA 1.338 57.684 56.400 -0.091 0.000 0.811 66 E CB -0.610 29.033 29.700 -0.095 0.000 0.746 66 E HN 0.166 nan 8.360 nan 0.000 0.466 67 L N -0.086 121.069 121.223 -0.114 0.000 2.095 67 L HA 0.003 4.344 4.340 0.001 0.000 0.204 67 L C 2.690 179.527 176.870 -0.056 0.000 1.080 67 L CA 1.153 55.940 54.840 -0.089 0.000 0.759 67 L CB -0.146 41.839 42.059 -0.122 0.000 0.914 67 L HN 0.264 nan 8.230 nan 0.000 0.439 68 V N -0.248 119.624 119.914 -0.070 0.000 2.252 68 V HA -0.351 3.770 4.120 0.001 0.000 0.249 68 V C 2.529 178.614 176.094 -0.016 0.000 1.056 68 V CA 2.203 64.479 62.300 -0.039 0.000 1.022 68 V CB -0.583 31.211 31.823 -0.049 0.000 0.641 68 V HN 0.391 nan 8.190 nan 0.000 0.445 69 L N -0.573 120.634 121.223 -0.026 0.000 2.127 69 L HA -0.221 4.120 4.340 0.001 0.000 0.211 69 L C 2.709 179.572 176.870 -0.012 0.000 1.089 69 L CA 1.615 56.445 54.840 -0.017 0.000 0.757 69 L CB -0.550 41.495 42.059 -0.024 0.000 0.899 69 L HN 0.264 nan 8.230 nan 0.000 0.434 70 R N 0.828 121.317 120.500 -0.018 0.000 2.073 70 R HA -0.134 4.207 4.340 0.001 0.000 0.234 70 R C 2.064 178.364 176.300 -0.000 0.000 1.134 70 R CA 1.702 57.794 56.100 -0.012 0.000 0.952 70 R CB -0.563 29.726 30.300 -0.019 0.000 0.850 70 R HN 0.270 nan 8.270 nan 0.000 0.433 71 I N 0.284 120.860 120.570 0.010 0.000 2.286 71 I HA -0.257 3.914 4.170 0.001 0.000 0.248 71 I C 1.857 177.990 176.117 0.028 0.000 1.115 71 I CA 1.014 62.330 61.300 0.028 0.000 1.392 71 I CB -0.209 37.829 38.000 0.062 0.000 1.065 71 I HN 0.147 nan 8.210 nan 0.000 0.418 72 L N -0.276 120.962 121.223 0.024 0.000 2.141 72 L HA -0.166 4.175 4.340 0.001 0.000 0.209 72 L C 2.477 179.358 176.870 0.018 0.000 1.094 72 L CA 1.312 56.167 54.840 0.025 0.000 0.763 72 L CB -1.109 40.962 42.059 0.020 0.000 0.908 72 L HN 0.261 nan 8.230 nan 0.000 0.437 73 T N -0.458 114.102 114.554 0.011 0.000 2.770 73 T HA -0.074 4.277 4.350 0.001 0.000 0.258 73 T C 2.051 176.756 174.700 0.008 0.000 1.039 73 T CA 0.927 63.031 62.100 0.008 0.000 1.143 73 T CB -0.017 68.852 68.868 0.002 0.000 0.866 73 T HN 0.021 nan 8.240 nan 0.000 0.428 74 V N 2.890 122.807 119.914 0.004 0.000 2.427 74 V HA -0.166 3.955 4.120 0.001 0.000 0.248 74 V C 2.666 178.761 176.094 0.002 0.000 1.051 74 V CA 1.843 64.142 62.300 -0.001 0.000 1.048 74 V CB -0.699 31.119 31.823 -0.009 0.000 0.666 74 V HN 0.519 nan 8.190 nan 0.000 0.456 75 R N 0.540 121.046 120.500 0.008 0.000 2.115 75 R HA -0.127 4.214 4.340 0.001 0.000 0.226 75 R C 2.090 178.404 176.300 0.023 0.000 1.100 75 R CA 1.747 57.855 56.100 0.014 0.000 0.980 75 R CB -0.486 29.827 30.300 0.022 0.000 0.875 75 R HN 0.548 nan 8.270 nan 0.000 0.445 76 E N 0.958 121.171 120.200 0.023 0.000 2.077 76 E HA -0.159 4.192 4.350 0.001 0.000 0.193 76 E C 1.317 177.933 176.600 0.026 0.000 0.989 76 E CA 1.236 57.652 56.400 0.026 0.000 0.800 76 E CB 0.055 29.768 29.700 0.022 0.000 0.746 76 E HN 0.430 nan 8.360 nan 0.000 0.452 77 N N 0.565 119.278 118.700 0.021 0.000 2.223 77 N HA -0.142 4.598 4.740 0.001 0.000 0.185 77 N C 2.000 177.526 175.510 0.028 0.000 1.016 77 N CA 0.741 53.804 53.050 0.022 0.000 0.863 77 N CB -0.227 38.268 38.487 0.014 0.000 0.983 77 N HN 0.232 nan 8.380 nan 0.000 0.429 78 L N 0.722 121.960 121.223 0.024 0.000 2.056 78 L HA -0.055 4.286 4.340 0.001 0.000 0.207 78 L C 2.447 179.348 176.870 0.052 0.000 1.078 78 L CA 0.887 55.745 54.840 0.030 0.000 0.749 78 L CB -0.462 41.606 42.059 0.016 0.000 0.901 78 L HN 0.096 nan 8.230 nan 0.000 0.433 79 A N 0.038 122.889 122.820 0.052 0.000 1.908 79 A HA -0.252 4.069 4.320 0.001 0.000 0.218 79 A C 2.153 179.778 177.584 0.069 0.000 1.181 79 A CA 1.915 53.990 52.037 0.063 0.000 0.627 79 A CB -0.454 18.578 19.000 0.054 0.000 0.818 79 A HN 0.470 nan 8.150 nan 0.000 0.445 80 E N -1.084 119.152 120.200 0.059 0.000 2.152 80 E HA -0.057 4.294 4.350 0.001 0.000 0.192 80 E C 2.019 178.674 176.600 0.091 0.000 0.983 80 E CA 0.627 57.064 56.400 0.062 0.000 0.818 80 E CB -0.271 29.456 29.700 0.046 0.000 0.758 80 E HN 0.617 nan 8.360 nan 0.000 0.467 81 G N 0.176 109.031 108.800 0.091 0.000 2.572 81 G HA2 -0.073 3.887 3.960 0.001 0.000 0.216 81 G HA3 -0.073 3.887 3.960 0.001 0.000 0.216 81 G C 1.436 176.441 174.900 0.176 0.000 1.133 81 G CA 0.311 45.481 45.100 0.118 0.000 0.791 81 G HN 0.089 nan 8.290 nan 0.000 0.538 82 V N -0.371 119.644 119.914 0.168 0.000 2.948 82 V HA 0.171 4.292 4.120 0.001 0.000 0.234 82 V C 2.361 178.603 176.094 0.246 0.000 1.205 82 V CA -0.011 62.402 62.300 0.188 0.000 1.234 82 V CB -0.109 31.780 31.823 0.111 0.000 1.020 82 V HN 0.124 nan 8.190 nan 0.000 0.491 83 L N 0.953 122.272 121.223 0.160 0.000 2.051 83 L HA -0.199 4.142 4.340 0.001 0.000 0.214 83 L C 2.492 179.419 176.870 0.096 0.000 1.076 83 L CA 1.987 56.897 54.840 0.117 0.000 0.758 83 L CB -1.020 41.086 42.059 0.078 0.000 0.890 83 L HN 0.406 nan 8.230 nan 0.000 0.433 84 E N -1.719 118.517 120.200 0.060 0.000 2.347 84 E HA -0.136 4.215 4.350 0.001 0.000 0.196 84 E C 2.157 178.654 176.600 -0.171 0.000 1.008 84 E CA 0.722 57.073 56.400 -0.082 0.000 0.852 84 E CB -0.195 29.411 29.700 -0.156 0.000 0.783 84 E HN 0.461 nan 8.360 nan 0.000 0.505 85 F N 0.165 120.124 119.950 0.016 0.000 2.615 85 F HA -0.034 4.494 4.527 0.001 0.000 0.297 85 F C 1.971 177.778 175.800 0.012 0.000 1.124 85 F CA 0.080 58.088 58.000 0.014 0.000 1.451 85 F CB -0.018 38.991 39.000 0.015 0.000 1.103 85 F HN -0.003 nan 8.300 nan 0.000 0.569 86 L N 0.723 122.053 121.223 0.178 0.000 2.046 86 L HA -0.095 4.246 4.340 0.001 0.000 0.208 86 L C -0.282 176.628 176.870 0.067 0.000 1.077 86 L CA 1.997 56.903 54.840 0.111 0.000 0.747 86 L CB -2.122 39.987 42.059 0.084 0.000 0.896 86 L HN -0.017 nan 8.230 nan 0.000 0.432 87 P HA -0.130 nan 4.420 nan 0.000 0.215 87 P C 0.679 177.996 177.300 0.028 0.000 1.153 87 P CA 0.874 63.989 63.100 0.025 0.000 0.853 87 P CB 0.162 31.868 31.700 0.010 0.000 0.788 91 L N 1.169 122.397 121.223 0.008 0.000 2.141 91 L HA 0.064 4.405 4.340 0.001 0.000 0.209 91 L C 2.263 179.136 176.870 0.005 0.000 1.094 91 L CA 2.966 57.809 54.840 0.005 0.000 0.763 91 L CB -0.242 41.822 42.059 0.009 0.000 0.908 91 L HN 0.433 nan 8.230 nan 0.000 0.437 92 S N -1.862 113.843 115.700 0.009 0.000 2.439 92 S HA -0.097 4.374 4.470 0.001 0.000 0.224 92 S C 1.866 176.467 174.600 0.001 0.000 1.029 92 S CA 0.593 58.797 58.200 0.007 0.000 0.946 92 S CB -0.136 63.072 63.200 0.013 0.000 0.797 92 S HN 0.618 nan 8.310 nan 0.000 0.504 93 Q N 0.422 120.222 119.800 0.000 0.000 2.079 93 Q HA 0.054 4.394 4.340 0.001 0.000 0.200 93 Q C 2.061 178.056 176.000 -0.009 0.000 0.974 93 Q CA 1.752 57.551 55.803 -0.006 0.000 0.840 93 Q CB -0.238 28.497 28.738 -0.005 0.000 0.898 93 Q HN 0.596 nan 8.270 nan 0.000 0.430 94 I N 0.578 121.145 120.570 -0.005 0.000 2.252 94 I HA -0.290 3.881 4.170 0.001 0.000 0.245 94 I C 2.064 178.181 176.117 -0.000 0.000 1.102 94 I CA 1.176 62.475 61.300 -0.002 0.000 1.385 94 I CB -0.145 37.852 38.000 -0.006 0.000 1.064 94 I HN 0.140 nan 8.210 nan 0.000 0.414 95 K N 0.216 120.615 120.400 -0.002 0.000 2.097 95 K HA -0.267 4.054 4.320 0.001 0.000 0.206 95 K C 2.146 178.739 176.600 -0.011 0.000 1.049 95 K CA 1.484 57.770 56.287 -0.002 0.000 0.933 95 K CB -0.188 32.312 32.500 -0.001 0.000 0.717 95 K HN 0.366 nan 8.250 nan 0.000 0.442 96 Q N 0.437 120.225 119.800 -0.019 0.000 2.123 96 Q HA -0.131 4.210 4.340 0.001 0.000 0.199 96 Q C 2.196 178.156 176.000 -0.066 0.000 0.966 96 Q CA 1.550 57.332 55.803 -0.035 0.000 0.845 96 Q CB 0.055 28.774 28.738 -0.032 0.000 0.907 96 Q HN 0.214 nan 8.270 nan 0.000 0.439 97 S N 0.319 115.979 115.700 -0.068 0.000 2.355 97 S HA -0.149 4.321 4.470 0.001 0.000 0.222 97 S C 1.649 176.192 174.600 -0.095 0.000 1.031 97 S CA 1.399 59.521 58.200 -0.129 0.000 0.993 97 S CB -0.359 62.813 63.200 -0.047 0.000 0.859 97 S HN 0.439 nan 8.310 nan 0.000 0.453 98 N N 1.518 120.222 118.700 0.007 0.000 2.091 98 N HA -0.065 4.676 4.740 0.001 0.000 0.193 98 N C 1.801 177.323 175.510 0.021 0.000 1.021 98 N CA 1.585 54.662 53.050 0.046 0.000 0.862 98 N CB -1.238 37.267 38.487 0.030 0.000 1.018 98 N HN 0.586 nan 8.380 nan 0.000 0.429 99 G N 0.284 109.075 108.800 -0.015 0.000 2.408 99 G HA2 -0.214 3.747 3.960 0.001 0.000 0.217 99 G HA3 -0.214 3.747 3.960 0.001 0.000 0.217 99 G C 1.541 176.421 174.900 -0.032 0.000 1.150 99 G CA 0.537 45.626 45.100 -0.017 0.000 0.776 99 G HN 0.287 nan 8.290 nan 0.000 0.542 100 N N 0.154 118.800 118.700 -0.090 0.000 2.270 100 N HA -0.011 4.729 4.740 0.001 0.000 0.181 100 N C 1.795 177.249 175.510 -0.093 0.000 1.016 100 N CA 0.801 53.775 53.050 -0.127 0.000 0.870 100 N CB -0.388 37.966 38.487 -0.222 0.000 0.979 100 N HN 0.552 nan 8.380 nan 0.000 0.431 101 H N -0.046 119.020 119.070 -0.007 0.000 2.403 101 H HA 0.222 4.779 4.556 0.001 0.000 0.298 101 H C 1.854 177.179 175.328 -0.006 0.000 1.059 101 H CA 0.473 56.516 56.048 -0.007 0.000 1.363 101 H CB 0.380 30.136 29.762 -0.009 0.000 1.410 101 H HN 0.037 nan 8.280 nan 0.000 0.528 102 R N 0.375 120.942 120.500 0.112 0.000 2.148 102 R HA -0.041 4.300 4.340 0.001 0.000 0.227 102 R C 2.097 178.419 176.300 0.037 0.000 1.103 102 R CA 0.772 56.907 56.100 0.059 0.000 0.983 102 R CB 0.069 30.393 30.300 0.040 0.000 0.874 102 R HN 0.278 nan 8.270 nan 0.000 0.451 103 R N -0.604 119.912 120.500 0.027 0.000 2.080 103 R HA -0.013 4.328 4.340 0.001 0.000 0.222 103 R C 2.421 178.733 176.300 0.021 0.000 1.107 103 R CA 1.180 57.288 56.100 0.014 0.000 0.980 103 R CB -0.106 30.194 30.300 0.000 0.000 0.879 103 R HN 0.047 nan 8.270 nan 0.000 0.439 104 S N 0.916 116.636 115.700 0.033 0.000 2.382 104 S HA -0.120 4.351 4.470 0.001 0.000 0.228 104 S C 1.794 176.416 174.600 0.036 0.000 1.027 104 S CA 1.363 59.586 58.200 0.038 0.000 0.991 104 S CB -0.023 63.217 63.200 0.066 0.000 0.823 104 S HN 0.328 nan 8.310 nan 0.000 0.469 105 L N -0.211 121.037 121.223 0.042 0.000 2.513 105 L HA 0.470 4.811 4.340 0.001 0.000 0.222 105 L C 1.752 178.633 176.870 0.018 0.000 1.096 105 L CA 1.030 55.887 54.840 0.028 0.000 0.857 105 L CB -0.458 41.617 42.059 0.027 0.000 1.026 105 L HN 0.251 nan 8.230 nan 0.000 0.469 106 L N -0.320 120.914 121.223 0.019 0.000 2.156 106 L HA -0.061 4.280 4.340 0.001 0.000 0.208 106 L C 2.498 179.374 176.870 0.010 0.000 1.095 106 L CA 1.072 55.919 54.840 0.012 0.000 0.770 106 L CB -0.347 41.719 42.059 0.012 0.000 0.914 106 L HN 0.365 nan 8.230 nan 0.000 0.439 107 E N 0.086 120.292 120.200 0.011 0.000 2.086 107 E HA -0.268 4.083 4.350 0.001 0.000 0.200 107 E C 2.275 178.880 176.600 0.008 0.000 1.012 107 E CA 1.448 57.853 56.400 0.008 0.000 0.812 107 E CB 0.040 29.745 29.700 0.009 0.000 0.743 107 E HN 0.369 nan 8.360 nan 0.000 0.453 108 R N -0.047 120.458 120.500 0.009 0.000 2.200 108 R HA 0.077 4.418 4.340 0.001 0.000 0.208 108 R C 0.917 177.219 176.300 0.004 0.000 1.033 108 R CA -0.048 56.056 56.100 0.007 0.000 1.000 108 R CB -0.018 30.286 30.300 0.007 0.000 0.906 108 R HN 0.120 nan 8.270 nan 0.000 0.462 109 L N 0.000 121.226 121.223 0.005 0.000 2.949 109 L HA 0.000 4.341 4.340 0.001 0.000 0.249 109 L CA 0.000 54.842 54.840 0.003 0.000 0.813 109 L CB 0.000 42.061 42.059 0.003 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502