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 3l8r_1_E DATA FIRST_RESID 1 DATA SEQUENCE MNTEELQVAA FEIILNSGNA RSIVHEAFDA MREKNYILAE QKLQEANDEL DATA SEQUENCE LKAHQAQTDL LQEYASGTEI KIEIIMVHAQ DHLMTTMTLR EVAIEMLELY DATA SEQUENCE KK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 N N -0.384 118.336 118.700 0.033 0.000 2.694 2 N HA 0.183 4.923 4.740 -0.000 0.000 0.353 2 N C -0.577 174.949 175.510 0.027 0.000 0.626 2 N CA 1.351 54.418 53.050 0.028 0.000 1.589 2 N CB 1.045 39.550 38.487 0.029 0.000 1.286 2 N HN 0.765 nan 8.380 nan 0.000 1.715 3 T N 1.021 115.594 114.554 0.032 0.000 4.478 3 T HA -0.093 4.257 4.350 -0.000 0.000 0.326 3 T C 0.051 174.769 174.700 0.031 0.000 0.792 3 T CA 1.525 63.645 62.100 0.033 0.000 2.004 3 T CB -1.110 67.775 68.868 0.028 0.000 1.915 3 T HN 0.533 nan 8.240 nan 0.000 0.958 4 E N -0.812 119.407 120.200 0.032 0.000 2.186 4 E HA 0.152 4.502 4.350 -0.000 0.000 0.244 4 E C 1.392 178.012 176.600 0.033 0.000 1.089 4 E CA 0.343 56.759 56.400 0.026 0.000 1.667 4 E CB -0.267 29.440 29.700 0.012 0.000 3.574 4 E HN 0.272 nan 8.360 nan 0.000 1.014 5 E N 1.094 121.313 120.200 0.032 0.000 2.077 5 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 5 E C 1.706 178.337 176.600 0.051 0.000 0.989 5 E CA 1.392 57.814 56.400 0.036 0.000 0.800 5 E CB 0.036 29.755 29.700 0.031 0.000 0.746 5 E HN 0.174 nan 8.360 nan 0.000 0.452 6 L N 0.237 121.491 121.223 0.052 0.000 2.093 6 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 6 L C 2.588 179.508 176.870 0.084 0.000 1.085 6 L CA 1.179 56.053 54.840 0.058 0.000 0.755 6 L CB -0.418 41.670 42.059 0.049 0.000 0.904 6 L HN 0.193 nan 8.230 nan 0.000 0.435 7 Q N -0.500 119.360 119.800 0.101 0.000 2.050 7 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 7 Q C 2.401 178.547 176.000 0.243 0.000 0.980 7 Q CA 1.533 57.442 55.803 0.177 0.000 0.840 7 Q CB -0.273 28.556 28.738 0.153 0.000 0.898 7 Q HN 0.333 nan 8.270 nan 0.000 0.424 8 V N 1.029 121.027 119.914 0.140 0.000 2.295 8 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 8 V C 2.293 178.473 176.094 0.142 0.000 1.049 8 V CA 1.835 64.210 62.300 0.126 0.000 1.024 8 V CB -1.011 30.842 31.823 0.050 0.000 0.648 8 V HN 0.422 nan 8.190 nan 0.000 0.447 9 A N -0.034 122.844 122.820 0.097 0.000 1.908 9 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 9 A C 2.437 180.060 177.584 0.064 0.000 1.181 9 A CA 2.269 54.348 52.037 0.069 0.000 0.627 9 A CB -0.846 18.183 19.000 0.047 0.000 0.818 9 A HN 0.587 nan 8.150 nan 0.000 0.445 10 A N -0.946 121.920 122.820 0.077 0.000 1.851 10 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 10 A C 1.971 179.534 177.584 -0.035 0.000 1.195 10 A CA 1.729 53.773 52.037 0.011 0.000 0.622 10 A CB -0.913 18.094 19.000 0.012 0.000 0.831 10 A HN 0.480 nan 8.150 nan 0.000 0.444 11 F N -0.135 119.812 119.950 -0.006 0.000 2.216 11 F HA -0.127 4.400 4.527 -0.000 0.000 0.300 11 F C 2.356 178.140 175.800 -0.027 0.000 1.085 11 F CA 1.751 59.741 58.000 -0.017 0.000 1.326 11 F CB -0.265 38.729 39.000 -0.009 0.000 1.027 11 F HN 0.413 nan 8.300 nan 0.000 0.497 12 E N 0.699 120.990 120.200 0.152 0.000 2.017 12 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 12 E C 2.304 178.916 176.600 0.020 0.000 0.997 12 E CA 1.632 58.079 56.400 0.078 0.000 0.804 12 E CB -0.251 29.487 29.700 0.063 0.000 0.757 12 E HN 0.348 nan 8.360 nan 0.000 0.448 13 I N 0.815 121.381 120.570 -0.007 0.000 2.087 13 I HA -0.356 3.814 4.170 -0.000 0.000 0.240 13 I C 2.471 178.533 176.117 -0.092 0.000 1.054 13 I CA 1.346 62.620 61.300 -0.044 0.000 1.311 13 I CB -0.376 37.589 38.000 -0.059 0.000 1.024 13 I HN 0.234 nan 8.210 nan 0.000 0.402 14 I N -0.127 120.345 120.570 -0.163 0.000 2.151 14 I HA -0.326 3.843 4.170 -0.000 0.000 0.243 14 I C 2.407 178.378 176.117 -0.245 0.000 1.080 14 I CA 1.322 62.435 61.300 -0.312 0.000 1.339 14 I CB -0.309 37.442 38.000 -0.416 0.000 1.039 14 I HN 0.200 nan 8.210 nan 0.000 0.409 15 L N 0.585 121.747 121.223 -0.102 0.000 1.976 15 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 15 L C 2.277 179.128 176.870 -0.031 0.000 1.071 15 L CA 1.837 56.654 54.840 -0.038 0.000 0.746 15 L CB -1.558 40.525 42.059 0.040 0.000 0.890 15 L HN 0.286 nan 8.230 nan 0.000 0.432 16 N N -1.025 117.668 118.700 -0.013 0.000 2.149 16 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 16 N C 2.099 177.612 175.510 0.004 0.000 1.019 16 N CA 1.583 54.634 53.050 0.003 0.000 0.857 16 N CB -0.270 38.225 38.487 0.013 0.000 0.997 16 N HN 0.347 nan 8.380 nan 0.000 0.426 17 S N 0.049 115.741 115.700 -0.014 0.000 2.371 17 S HA -0.004 4.466 4.470 -0.000 0.000 0.224 17 S C 2.014 176.652 174.600 0.063 0.000 1.029 17 S CA 1.327 59.541 58.200 0.024 0.000 0.978 17 S CB -0.488 62.724 63.200 0.020 0.000 0.833 17 S HN 0.405 nan 8.310 nan 0.000 0.466 18 G N 1.556 110.343 108.800 -0.021 0.000 2.422 18 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 18 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 18 G C 1.457 176.393 174.900 0.061 0.000 1.146 18 G CA 0.863 45.979 45.100 0.026 0.000 0.769 18 G HN 0.668 nan 8.290 nan 0.000 0.547 19 N N 0.807 119.527 118.700 0.033 0.000 2.171 19 N HA -0.037 4.703 4.740 -0.000 0.000 0.184 19 N C 2.589 178.130 175.510 0.052 0.000 1.021 19 N CA 0.985 54.060 53.050 0.041 0.000 0.854 19 N CB -0.143 38.360 38.487 0.027 0.000 0.994 19 N HN 0.212 nan 8.380 nan 0.000 0.426 20 A N 1.905 124.753 122.820 0.047 0.000 1.917 20 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 20 A C 2.271 179.891 177.584 0.060 0.000 1.182 20 A CA 1.263 53.326 52.037 0.043 0.000 0.633 20 A CB -0.790 18.233 19.000 0.038 0.000 0.819 20 A HN 0.373 nan 8.150 nan 0.000 0.448 21 R N -0.388 120.172 120.500 0.101 0.000 2.081 21 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 21 R C 2.439 178.862 176.300 0.205 0.000 1.131 21 R CA 1.661 57.849 56.100 0.145 0.000 0.960 21 R CB -0.298 30.120 30.300 0.197 0.000 0.856 21 R HN 0.536 nan 8.270 nan 0.000 0.436 22 S N 0.737 116.543 115.700 0.178 0.000 2.370 22 S HA -0.152 4.318 4.470 -0.000 0.000 0.226 22 S C 1.871 176.553 174.600 0.137 0.000 1.033 22 S CA 1.412 59.716 58.200 0.174 0.000 1.011 22 S CB -0.195 63.068 63.200 0.104 0.000 0.852 22 S HN 0.281 nan 8.310 nan 0.000 0.457 23 I N 0.999 121.615 120.570 0.077 0.000 2.252 23 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 23 I C 2.151 178.270 176.117 0.004 0.000 1.102 23 I CA 0.703 62.024 61.300 0.036 0.000 1.385 23 I CB -0.446 37.563 38.000 0.014 0.000 1.064 23 I HN 0.117 nan 8.210 nan 0.000 0.414 24 V N 0.411 120.311 119.914 -0.023 0.000 2.332 24 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 24 V C 2.505 178.524 176.094 -0.124 0.000 1.055 24 V CA 1.927 64.140 62.300 -0.145 0.000 1.038 24 V CB -0.940 30.777 31.823 -0.176 0.000 0.651 24 V HN 0.464 nan 8.190 nan 0.000 0.450 25 H N 0.032 119.168 119.070 0.111 0.000 2.389 25 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 25 H C 2.434 177.848 175.328 0.144 0.000 1.081 25 H CA 1.743 57.921 56.048 0.217 0.000 1.345 25 H CB 0.011 29.874 29.762 0.168 0.000 1.393 25 H HN 0.573 nan 8.280 nan 0.000 0.520 26 E N 0.506 120.805 120.200 0.164 0.000 2.097 26 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 26 E C 2.424 179.045 176.600 0.035 0.000 1.000 26 E CA 1.016 57.468 56.400 0.086 0.000 0.804 26 E CB -0.022 29.707 29.700 0.049 0.000 0.740 26 E HN 0.405 nan 8.360 nan 0.000 0.454 27 A N 0.532 123.328 122.820 -0.040 0.000 1.902 27 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 27 A C 1.883 179.420 177.584 -0.079 0.000 1.181 27 A CA 1.218 53.185 52.037 -0.116 0.000 0.623 27 A CB -0.656 18.198 19.000 -0.244 0.000 0.818 27 A HN 0.175 nan 8.150 nan 0.000 0.443 28 F N 0.713 120.647 119.950 -0.026 0.000 2.113 28 F HA -0.118 4.409 4.527 -0.000 0.000 0.297 28 F C 2.097 177.889 175.800 -0.014 0.000 1.103 28 F CA 1.468 59.458 58.000 -0.017 0.000 1.248 28 F CB -0.594 38.419 39.000 0.021 0.000 0.999 28 F HN 0.219 nan 8.300 nan 0.000 0.475 29 D N 0.020 120.552 120.400 0.221 0.000 2.133 29 D HA -0.201 4.439 4.640 -0.000 0.000 0.195 29 D C 2.326 178.650 176.300 0.040 0.000 0.997 29 D CA 1.546 55.617 54.000 0.118 0.000 0.840 29 D CB -0.614 40.245 40.800 0.098 0.000 0.947 29 D HN 0.252 nan 8.370 nan 0.000 0.452 30 A N 0.446 123.270 122.820 0.007 0.000 1.898 30 A HA -0.145 4.174 4.320 -0.000 0.000 0.216 30 A C 2.301 179.814 177.584 -0.119 0.000 1.181 30 A CA 1.331 53.336 52.037 -0.052 0.000 0.620 30 A CB -0.537 18.433 19.000 -0.048 0.000 0.819 30 A HN 0.142 nan 8.150 nan 0.000 0.442 31 M N -0.855 118.656 119.600 -0.149 0.000 2.073 31 M HA -0.221 4.259 4.480 -0.000 0.000 0.258 31 M C 2.303 178.314 176.300 -0.482 0.000 1.070 31 M CA 1.829 56.883 55.300 -0.411 0.000 1.103 31 M CB -0.443 31.703 32.600 -0.756 0.000 1.321 31 M HN 0.338 nan 8.290 nan 0.000 0.405 32 R N 0.249 120.637 120.500 -0.186 0.000 2.185 32 R HA -0.184 4.156 4.340 -0.000 0.000 0.247 32 R C 1.173 177.486 176.300 0.022 0.000 1.159 32 R CA 1.372 57.510 56.100 0.063 0.000 0.988 32 R CB -0.398 29.965 30.300 0.106 0.000 0.871 32 R HN 0.557 nan 8.270 nan 0.000 0.458 33 E N -0.208 119.950 120.200 -0.071 0.000 2.476 33 E HA 0.054 4.404 4.350 -0.000 0.000 0.196 33 E C -0.216 176.259 176.600 -0.208 0.000 1.029 33 E CA -0.142 56.204 56.400 -0.091 0.000 0.896 33 E CB 0.548 30.206 29.700 -0.070 0.000 1.012 33 E HN 0.082 nan 8.360 nan 0.000 0.475 34 K N 0.011 120.188 120.400 -0.373 0.000 3.341 34 K HA -0.155 4.165 4.320 -0.000 0.000 0.305 34 K C -0.588 175.479 176.600 -0.888 0.000 1.270 34 K CA 0.458 56.222 56.287 -0.872 0.000 0.897 34 K CB -1.293 30.933 32.500 -0.457 0.000 1.264 34 K HN 0.066 nan 8.250 nan 0.000 0.468 35 N N 1.094 119.495 118.700 -0.497 0.000 3.245 35 N HA 0.078 4.817 4.740 -0.000 0.000 0.296 35 N C 0.142 175.552 175.510 -0.168 0.000 1.254 35 N CA -0.000 52.883 53.050 -0.277 0.000 1.190 35 N CB 0.016 38.417 38.487 -0.144 0.000 1.460 35 N HN 0.184 nan 8.380 nan 0.000 0.538 36 Y N 0.229 120.493 120.300 -0.061 0.000 2.421 36 Y HA -0.103 4.447 4.550 -0.000 0.000 0.292 36 Y C 1.811 177.678 175.900 -0.054 0.000 1.136 36 Y CA 0.122 58.181 58.100 -0.068 0.000 1.255 36 Y CB -0.516 37.920 38.460 -0.040 0.000 0.991 36 Y HN 0.287 nan 8.280 nan 0.000 0.552 37 I N -1.623 119.002 120.570 0.092 0.000 2.113 37 I HA -0.213 3.957 4.170 -0.000 0.000 0.238 37 I C 2.266 178.390 176.117 0.011 0.000 1.070 37 I CA 1.172 62.495 61.300 0.038 0.000 1.332 37 I CB -1.558 36.449 38.000 0.013 0.000 1.044 37 I HN 0.061 nan 8.210 nan 0.000 0.402 38 L N 1.363 122.581 121.223 -0.009 0.000 2.013 38 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 38 L C 2.585 179.442 176.870 -0.021 0.000 1.073 38 L CA 2.197 57.025 54.840 -0.019 0.000 0.753 38 L CB -1.212 40.828 42.059 -0.031 0.000 0.890 38 L HN 0.367 nan 8.230 nan 0.000 0.432 39 A N -1.002 121.808 122.820 -0.017 0.000 1.883 39 A HA -0.287 4.032 4.320 -0.000 0.000 0.217 39 A C 2.218 179.772 177.584 -0.050 0.000 1.186 39 A CA 1.906 53.918 52.037 -0.041 0.000 0.624 39 A CB -0.795 18.185 19.000 -0.032 0.000 0.822 39 A HN 0.571 nan 8.150 nan 0.000 0.444 40 E N -0.330 119.857 120.200 -0.022 0.000 2.114 40 E HA -0.277 4.073 4.350 -0.000 0.000 0.199 40 E C 2.437 179.017 176.600 -0.033 0.000 1.008 40 E CA 1.841 58.224 56.400 -0.029 0.000 0.810 40 E CB -0.121 29.573 29.700 -0.009 0.000 0.739 40 E HN 0.869 nan 8.360 nan 0.000 0.456 41 Q N 0.222 120.007 119.800 -0.025 0.000 2.163 41 Q HA -0.092 4.247 4.340 -0.000 0.000 0.198 41 Q C 1.692 177.674 176.000 -0.031 0.000 0.954 41 Q CA 0.692 56.480 55.803 -0.024 0.000 0.851 41 Q CB -0.096 28.633 28.738 -0.016 0.000 0.928 41 Q HN 0.016 nan 8.270 nan 0.000 0.459 42 K N 0.967 121.345 120.400 -0.037 0.000 2.044 42 K HA -0.086 4.234 4.320 -0.000 0.000 0.210 42 K C 2.129 178.692 176.600 -0.062 0.000 1.049 42 K CA 0.775 57.036 56.287 -0.044 0.000 0.927 42 K CB -0.512 31.958 32.500 -0.050 0.000 0.713 42 K HN 0.184 nan 8.250 nan 0.000 0.443 43 L N 1.284 122.457 121.223 -0.083 0.000 2.187 43 L HA -0.180 4.160 4.340 -0.000 0.000 0.213 43 L C 2.420 179.252 176.870 -0.063 0.000 1.100 43 L CA 1.612 56.395 54.840 -0.095 0.000 0.765 43 L CB -0.781 41.211 42.059 -0.113 0.000 0.904 43 L HN 0.267 nan 8.230 nan 0.000 0.437 44 Q N -0.649 119.123 119.800 -0.046 0.000 2.165 44 Q HA -0.128 4.212 4.340 -0.000 0.000 0.197 44 Q C 2.173 178.158 176.000 -0.025 0.000 0.952 44 Q CA 1.283 57.066 55.803 -0.033 0.000 0.848 44 Q CB -0.116 28.606 28.738 -0.027 0.000 0.931 44 Q HN 0.469 nan 8.270 nan 0.000 0.470 45 E N -0.419 119.767 120.200 -0.023 0.000 2.097 45 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 45 E C 1.673 178.265 176.600 -0.012 0.000 1.000 45 E CA 1.259 57.651 56.400 -0.014 0.000 0.804 45 E CB -0.185 29.508 29.700 -0.011 0.000 0.740 45 E HN 0.479 nan 8.360 nan 0.000 0.454 46 A N 1.014 123.821 122.820 -0.021 0.000 1.902 46 A HA -0.230 4.089 4.320 -0.000 0.000 0.217 46 A C 1.931 179.509 177.584 -0.010 0.000 1.181 46 A CA 1.817 53.844 52.037 -0.017 0.000 0.623 46 A CB -0.737 18.240 19.000 -0.038 0.000 0.818 46 A HN 0.312 nan 8.150 nan 0.000 0.443 47 N N -0.186 118.503 118.700 -0.018 0.000 2.381 47 N HA -0.119 4.620 4.740 -0.000 0.000 0.182 47 N C 1.095 176.603 175.510 -0.004 0.000 1.025 47 N CA 1.344 54.386 53.050 -0.012 0.000 0.888 47 N CB -0.136 38.337 38.487 -0.023 0.000 0.965 47 N HN 0.402 nan 8.380 nan 0.000 0.438 48 D N 0.148 120.545 120.400 -0.004 0.000 2.097 48 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 48 D C 1.651 177.956 176.300 0.010 0.000 0.984 48 D CA 0.867 54.867 54.000 0.000 0.000 0.826 48 D CB -0.082 40.718 40.800 -0.001 0.000 0.973 48 D HN 0.304 nan 8.370 nan 0.000 0.460 49 E N 0.589 120.797 120.200 0.012 0.000 2.047 49 E HA -0.103 4.246 4.350 -0.000 0.000 0.191 49 E C 2.224 178.841 176.600 0.029 0.000 0.987 49 E CA 0.061 56.472 56.400 0.019 0.000 0.799 49 E CB -0.544 29.167 29.700 0.019 0.000 0.752 49 E HN 0.149 nan 8.360 nan 0.000 0.449 50 L N 1.334 122.577 121.223 0.033 0.000 2.051 50 L HA -0.177 4.163 4.340 -0.000 0.000 0.214 50 L C 2.432 179.351 176.870 0.081 0.000 1.076 50 L CA 1.324 56.197 54.840 0.054 0.000 0.758 50 L CB -1.068 41.022 42.059 0.051 0.000 0.890 50 L HN 0.175 nan 8.230 nan 0.000 0.433 51 L N -1.218 120.038 121.223 0.054 0.000 2.127 51 L HA -0.289 4.051 4.340 -0.000 0.000 0.211 51 L C 2.452 179.370 176.870 0.079 0.000 1.089 51 L CA 1.474 56.348 54.840 0.056 0.000 0.757 51 L CB -0.219 41.847 42.059 0.012 0.000 0.899 51 L HN 0.156 nan 8.230 nan 0.000 0.434 52 K N -0.036 120.397 120.400 0.056 0.000 2.057 52 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 52 K C 2.111 178.743 176.600 0.053 0.000 1.050 52 K CA 1.440 57.756 56.287 0.048 0.000 0.935 52 K CB -0.462 32.058 32.500 0.033 0.000 0.715 52 K HN 0.467 nan 8.250 nan 0.000 0.439 53 A N -0.279 122.571 122.820 0.049 0.000 1.902 53 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 53 A C 1.972 179.572 177.584 0.028 0.000 1.181 53 A CA 1.829 53.879 52.037 0.023 0.000 0.623 53 A CB -0.797 18.206 19.000 0.004 0.000 0.818 53 A HN 0.447 nan 8.150 nan 0.000 0.443 54 H N -1.562 117.509 119.070 0.002 0.000 2.353 54 H HA -0.141 4.415 4.556 -0.000 0.000 0.300 54 H C 2.350 177.681 175.328 0.005 0.000 1.090 54 H CA 1.811 57.860 56.048 0.002 0.000 1.327 54 H CB 0.128 29.890 29.762 0.000 0.000 1.383 54 H HN 0.486 nan 8.280 nan 0.000 0.508 55 Q N 0.347 120.254 119.800 0.178 0.000 2.084 55 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 55 Q C 2.303 178.348 176.000 0.076 0.000 0.978 55 Q CA 1.652 57.520 55.803 0.109 0.000 0.844 55 Q CB -0.485 28.293 28.738 0.066 0.000 0.898 55 Q HN 0.537 nan 8.270 nan 0.000 0.426 56 A N 0.001 122.853 122.820 0.054 0.000 2.015 56 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 56 A C 1.996 179.589 177.584 0.015 0.000 1.163 56 A CA 1.624 53.681 52.037 0.032 0.000 0.646 56 A CB -0.584 18.432 19.000 0.025 0.000 0.806 56 A HN 0.586 nan 8.150 nan 0.000 0.448 57 Q N -0.816 118.977 119.800 -0.011 0.000 2.096 57 Q HA -0.110 4.230 4.340 -0.000 0.000 0.197 57 Q C 1.873 177.869 176.000 -0.005 0.000 0.964 57 Q CA 1.755 57.527 55.803 -0.052 0.000 0.838 57 Q CB -0.277 28.359 28.738 -0.169 0.000 0.906 57 Q HN 0.517 nan 8.270 nan 0.000 0.444 58 T N 1.756 116.341 114.554 0.051 0.000 2.759 58 T HA -0.155 4.195 4.350 -0.000 0.000 0.269 58 T C 1.054 175.791 174.700 0.062 0.000 1.042 58 T CA 1.493 63.644 62.100 0.086 0.000 1.140 58 T CB -0.339 68.618 68.868 0.147 0.000 0.864 58 T HN 0.414 nan 8.240 nan 0.000 0.455 59 D N 1.049 121.481 120.400 0.053 0.000 2.097 59 D HA -0.037 4.603 4.640 -0.000 0.000 0.197 59 D C 2.137 178.468 176.300 0.052 0.000 0.984 59 D CA 0.595 54.624 54.000 0.048 0.000 0.826 59 D CB -0.402 40.423 40.800 0.041 0.000 0.973 59 D HN 0.163 nan 8.370 nan 0.000 0.460 60 L N 0.696 121.946 121.223 0.045 0.000 2.051 60 L HA -0.178 4.162 4.340 -0.000 0.000 0.214 60 L C 2.348 179.264 176.870 0.077 0.000 1.076 60 L CA 1.127 55.998 54.840 0.051 0.000 0.758 60 L CB -1.070 41.003 42.059 0.024 0.000 0.890 60 L HN 0.097 nan 8.230 nan 0.000 0.433 61 L N -0.582 120.678 121.223 0.062 0.000 2.156 61 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 61 L C 2.576 179.524 176.870 0.131 0.000 1.095 61 L CA 1.636 56.524 54.840 0.080 0.000 0.770 61 L CB -0.828 41.260 42.059 0.048 0.000 0.914 61 L HN 0.611 nan 8.230 nan 0.000 0.439 62 Q N -2.429 117.429 119.800 0.096 0.000 2.398 62 Q HA -0.047 4.293 4.340 -0.000 0.000 0.204 62 Q C 1.470 177.513 176.000 0.072 0.000 0.932 62 Q CA 0.316 56.167 55.803 0.082 0.000 0.916 62 Q CB -0.148 28.624 28.738 0.056 0.000 1.024 62 Q HN 0.343 nan 8.270 nan 0.000 0.504 63 E N 0.916 121.166 120.200 0.082 0.000 2.047 63 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 63 E C 1.706 178.352 176.600 0.076 0.000 0.987 63 E CA 1.284 57.725 56.400 0.069 0.000 0.799 63 E CB -0.297 29.447 29.700 0.072 0.000 0.752 63 E HN 0.540 nan 8.360 nan 0.000 0.449 64 Y N 1.158 121.464 120.300 0.010 0.000 2.242 64 Y HA -0.152 4.398 4.550 -0.000 0.000 0.291 64 Y C 2.176 178.081 175.900 0.008 0.000 1.137 64 Y CA 1.602 59.708 58.100 0.009 0.000 1.181 64 Y CB -0.264 38.200 38.460 0.008 0.000 0.989 64 Y HN 0.001 nan 8.280 nan 0.000 0.527 65 A N -0.020 122.832 122.820 0.053 0.000 1.902 65 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 65 A C 2.433 179.957 177.584 -0.100 0.000 1.181 65 A CA 2.019 54.036 52.037 -0.033 0.000 0.623 65 A CB -1.391 17.653 19.000 0.074 0.000 0.818 65 A HN 0.610 nan 8.150 nan 0.000 0.443 66 S N -1.926 113.741 115.700 -0.056 0.000 2.474 66 S HA 0.284 4.754 4.470 -0.000 0.000 0.235 66 S C 1.418 175.964 174.600 -0.089 0.000 0.997 66 S CA 1.588 59.757 58.200 -0.052 0.000 0.949 66 S CB -0.160 63.028 63.200 -0.019 0.000 0.766 66 S HN 1.831 nan 8.310 nan 0.000 0.517 67 G N -1.034 107.674 108.800 -0.155 0.000 2.485 67 G HA2 0.005 3.965 3.960 -0.000 0.000 0.181 67 G HA3 0.005 3.965 3.960 -0.000 0.000 0.181 67 G C 0.033 174.831 174.900 -0.170 0.000 0.999 67 G CA -0.038 44.946 45.100 -0.193 0.000 0.721 67 G HN 0.818 nan 8.290 nan 0.000 0.486 68 T N -0.060 114.430 114.554 -0.106 0.000 3.193 68 T HA 0.592 4.941 4.350 -0.000 0.000 0.332 68 T C -1.497 173.205 174.700 0.004 0.000 1.208 68 T CA 0.130 62.201 62.100 -0.048 0.000 1.080 68 T CB 2.451 71.302 68.868 -0.029 0.000 1.180 68 T HN 0.991 nan 8.240 nan 0.000 0.469 69 E N 2.502 122.732 120.200 0.050 0.000 2.748 69 E HA 0.440 4.790 4.350 -0.000 0.000 0.320 69 E C -2.203 174.462 176.600 0.109 0.000 0.996 69 E CA -0.570 55.878 56.400 0.079 0.000 0.835 69 E CB 0.694 30.419 29.700 0.041 0.000 1.265 69 E HN 0.646 nan 8.360 nan 0.000 0.420 70 I N 4.141 124.807 120.570 0.160 0.000 2.468 70 I HA 0.368 4.537 4.170 -0.000 0.000 0.284 70 I C -0.434 175.727 176.117 0.073 0.000 1.038 70 I CA -0.905 60.464 61.300 0.115 0.000 1.083 70 I CB 1.818 39.893 38.000 0.125 0.000 1.223 70 I HN 0.384 nan 8.210 nan 0.000 0.443 71 K N 5.955 126.385 120.400 0.051 0.000 2.248 71 K HA 0.361 4.681 4.320 -0.000 0.000 0.281 71 K C 0.691 177.304 176.600 0.023 0.000 1.054 71 K CA -0.628 55.680 56.287 0.035 0.000 0.903 71 K CB 1.277 33.797 32.500 0.034 0.000 1.077 71 K HN 0.497 nan 8.250 nan 0.000 0.474 72 I N 2.213 122.789 120.570 0.010 0.000 2.054 72 I HA -0.175 3.995 4.170 -0.000 0.000 0.231 72 I C 0.046 176.169 176.117 0.009 0.000 1.052 72 I CA 1.592 62.892 61.300 -0.001 0.000 1.320 72 I CB -0.698 37.291 38.000 -0.018 0.000 1.063 72 I HN 0.786 nan 8.210 nan 0.000 0.393 73 E N -1.046 119.161 120.200 0.011 0.000 7.683 73 E HA -0.175 4.175 4.350 -0.000 0.000 0.459 73 E C 0.363 176.973 176.600 0.017 0.000 0.466 73 E CA 0.471 56.881 56.400 0.018 0.000 0.834 73 E CB -0.978 28.739 29.700 0.029 0.000 0.971 73 E HN 0.432 nan 8.360 nan 0.000 0.262 74 I N 2.333 122.913 120.570 0.016 0.000 2.315 74 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 74 I C 2.256 178.394 176.117 0.034 0.000 1.117 74 I CA 1.633 62.943 61.300 0.017 0.000 1.404 74 I CB -0.012 37.988 38.000 0.001 0.000 1.071 74 I HN 0.608 nan 8.210 nan 0.000 0.419 75 I N -1.096 119.488 120.570 0.023 0.000 2.264 75 I HA -0.292 3.877 4.170 -0.000 0.000 0.248 75 I C 2.503 178.632 176.117 0.020 0.000 1.111 75 I CA 1.358 62.669 61.300 0.017 0.000 1.382 75 I CB -0.787 37.196 38.000 -0.029 0.000 1.060 75 I HN 0.288 nan 8.210 nan 0.000 0.418 76 M N 1.760 121.368 119.600 0.014 0.000 2.067 76 M HA -0.100 4.379 4.480 -0.000 0.000 0.260 76 M C 2.230 178.529 176.300 -0.003 0.000 1.069 76 M CA 1.877 57.176 55.300 -0.002 0.000 1.117 76 M CB -0.515 32.084 32.600 -0.001 0.000 1.334 76 M HN 0.114 nan 8.290 nan 0.000 0.407 77 V N -0.336 119.586 119.914 0.014 0.000 2.332 77 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 77 V C 2.461 178.579 176.094 0.040 0.000 1.055 77 V CA 2.357 64.665 62.300 0.014 0.000 1.038 77 V CB -1.391 30.444 31.823 0.021 0.000 0.651 77 V HN 0.610 nan 8.190 nan 0.000 0.450 78 H N 0.714 119.767 119.070 -0.029 0.000 2.353 78 H HA -0.088 4.468 4.556 -0.000 0.000 0.300 78 H C 2.148 177.488 175.328 0.020 0.000 1.090 78 H CA 1.845 57.888 56.048 -0.009 0.000 1.327 78 H CB -0.314 29.433 29.762 -0.024 0.000 1.383 78 H HN 0.358 nan 8.280 nan 0.000 0.508 79 A N 0.520 123.282 122.820 -0.097 0.000 1.855 79 A HA -0.210 4.110 4.320 -0.000 0.000 0.215 79 A C 2.310 179.833 177.584 -0.102 0.000 1.191 79 A CA 1.705 53.654 52.037 -0.145 0.000 0.613 79 A CB -0.650 18.280 19.000 -0.116 0.000 0.829 79 A HN 0.651 nan 8.150 nan 0.000 0.442 80 Q N -0.254 119.496 119.800 -0.083 0.000 2.077 80 Q HA -0.238 4.102 4.340 -0.000 0.000 0.206 80 Q C 1.630 177.578 176.000 -0.086 0.000 0.989 80 Q CA 1.566 57.318 55.803 -0.084 0.000 0.853 80 Q CB -0.433 28.261 28.738 -0.073 0.000 0.907 80 Q HN 0.602 nan 8.270 nan 0.000 0.418 81 D N -0.088 120.256 120.400 -0.094 0.000 2.116 81 D HA -0.189 4.451 4.640 -0.000 0.000 0.193 81 D C 1.860 178.068 176.300 -0.152 0.000 0.998 81 D CA 1.189 55.119 54.000 -0.115 0.000 0.836 81 D CB -0.403 40.331 40.800 -0.109 0.000 0.951 81 D HN 0.341 nan 8.370 nan 0.000 0.449 82 H N 0.057 118.981 119.070 -0.242 0.000 2.290 82 H HA -0.130 4.426 4.556 -0.000 0.000 0.298 82 H C 2.305 177.560 175.328 -0.121 0.000 1.087 82 H CA 1.124 57.052 56.048 -0.201 0.000 1.291 82 H CB -0.373 29.233 29.762 -0.260 0.000 1.369 82 H HN 0.103 nan 8.280 nan 0.000 0.492 83 L N 0.512 121.743 121.223 0.013 0.000 1.994 83 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 83 L C 2.341 179.188 176.870 -0.038 0.000 1.071 83 L CA 1.642 56.467 54.840 -0.025 0.000 0.745 83 L CB -0.577 41.422 42.059 -0.099 0.000 0.892 83 L HN 0.135 nan 8.230 nan 0.000 0.431 84 M N -0.702 118.860 119.600 -0.063 0.000 2.175 84 M HA -0.091 4.389 4.480 -0.000 0.000 0.264 84 M C 2.251 178.531 176.300 -0.033 0.000 1.063 84 M CA 1.894 57.165 55.300 -0.049 0.000 1.119 84 M CB -1.724 30.842 32.600 -0.057 0.000 1.377 84 M HN 0.608 nan 8.290 nan 0.000 0.415 85 T N -2.941 111.581 114.554 -0.053 0.000 2.951 85 T HA -0.041 4.309 4.350 -0.000 0.000 0.268 85 T C 1.767 176.453 174.700 -0.025 0.000 1.073 85 T CA 1.629 63.700 62.100 -0.048 0.000 1.134 85 T CB -0.645 68.172 68.868 -0.085 0.000 0.884 85 T HN 0.239 nan 8.240 nan 0.000 0.479 86 T N 2.077 116.621 114.554 -0.018 0.000 2.812 86 T HA 0.092 4.442 4.350 -0.000 0.000 0.264 86 T C 1.865 176.574 174.700 0.016 0.000 1.042 86 T CA 1.349 63.458 62.100 0.015 0.000 1.140 86 T CB -0.398 68.499 68.868 0.048 0.000 0.870 86 T HN 0.468 nan 8.240 nan 0.000 0.445 87 M N 1.242 120.855 119.600 0.021 0.000 2.082 87 M HA -0.191 4.289 4.480 -0.000 0.000 0.258 87 M C 2.133 178.443 176.300 0.017 0.000 1.069 87 M CA 1.830 57.148 55.300 0.031 0.000 1.102 87 M CB -0.720 31.916 32.600 0.061 0.000 1.336 87 M HN 0.134 nan 8.290 nan 0.000 0.404 88 T N 1.660 116.222 114.554 0.014 0.000 2.684 88 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 88 T C 1.665 176.379 174.700 0.023 0.000 1.036 88 T CA 1.856 63.965 62.100 0.015 0.000 1.148 88 T CB -0.567 68.307 68.868 0.010 0.000 0.863 88 T HN 0.446 nan 8.240 nan 0.000 0.436 89 L N 1.248 122.488 121.223 0.027 0.000 2.079 89 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 89 L C 2.562 179.444 176.870 0.020 0.000 1.081 89 L CA 1.773 56.646 54.840 0.055 0.000 0.752 89 L CB -0.428 41.663 42.059 0.052 0.000 0.896 89 L HN 0.119 nan 8.230 nan 0.000 0.433 90 R N -0.675 119.809 120.500 -0.026 0.000 2.092 90 R HA -0.200 4.140 4.340 -0.000 0.000 0.231 90 R C 2.203 178.466 176.300 -0.061 0.000 1.119 90 R CA 1.581 57.634 56.100 -0.078 0.000 0.970 90 R CB -0.234 30.031 30.300 -0.057 0.000 0.864 90 R HN 0.459 nan 8.270 nan 0.000 0.440 91 E N -0.273 119.915 120.200 -0.020 0.000 2.085 91 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 91 E C 1.832 178.433 176.600 0.002 0.000 0.994 91 E CA 1.672 58.066 56.400 -0.010 0.000 0.801 91 E CB 0.106 29.809 29.700 0.005 0.000 0.743 91 E HN 0.176 nan 8.360 nan 0.000 0.453 92 V N 0.573 120.507 119.914 0.032 0.000 2.307 92 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 92 V C 2.252 178.395 176.094 0.082 0.000 1.045 92 V CA 1.763 64.113 62.300 0.083 0.000 1.024 92 V CB -0.706 31.201 31.823 0.141 0.000 0.651 92 V HN 0.424 nan 8.190 nan 0.000 0.449 93 A N 0.742 123.545 122.820 -0.028 0.000 1.902 93 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 93 A C 2.160 179.639 177.584 -0.175 0.000 1.181 93 A CA 2.200 54.050 52.037 -0.312 0.000 0.623 93 A CB -0.651 17.844 19.000 -0.841 0.000 0.818 93 A HN 0.672 nan 8.150 nan 0.000 0.443 94 I N -1.391 119.104 120.570 -0.125 0.000 2.179 94 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 94 I C 1.803 177.901 176.117 -0.032 0.000 1.088 94 I CA 2.415 63.666 61.300 -0.082 0.000 1.357 94 I CB -0.559 37.401 38.000 -0.067 0.000 1.051 94 I HN 0.155 nan 8.210 nan 0.000 0.409 95 E N 0.912 121.109 120.200 -0.005 0.000 2.097 95 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 95 E C 2.243 178.875 176.600 0.054 0.000 1.000 95 E CA 1.987 58.399 56.400 0.020 0.000 0.804 95 E CB -0.584 29.133 29.700 0.028 0.000 0.740 95 E HN 0.645 nan 8.360 nan 0.000 0.454 96 M N -0.131 119.535 119.600 0.110 0.000 2.374 96 M HA -0.132 4.348 4.480 -0.000 0.000 0.264 96 M C 2.121 178.571 176.300 0.251 0.000 1.067 96 M CA 0.599 56.026 55.300 0.212 0.000 1.103 96 M CB -0.069 32.772 32.600 0.401 0.000 1.402 96 M HN 0.067 nan 8.290 nan 0.000 0.444 97 L N 0.390 121.677 121.223 0.107 0.000 2.109 97 L HA -0.090 4.249 4.340 -0.000 0.000 0.207 97 L C 2.220 179.067 176.870 -0.038 0.000 1.086 97 L CA 1.789 56.642 54.840 0.022 0.000 0.760 97 L CB -0.533 41.487 42.059 -0.065 0.000 0.910 97 L HN 0.119 nan 8.230 nan 0.000 0.437 98 E N 0.011 120.196 120.200 -0.025 0.000 2.017 98 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 98 E C 2.333 178.911 176.600 -0.037 0.000 0.997 98 E CA 1.501 57.873 56.400 -0.046 0.000 0.804 98 E CB -0.784 28.900 29.700 -0.028 0.000 0.757 98 E HN 0.489 nan 8.360 nan 0.000 0.448 99 L N 0.053 121.276 121.223 -0.000 0.000 2.043 99 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 99 L C 2.517 179.369 176.870 -0.031 0.000 1.075 99 L CA 1.571 56.400 54.840 -0.018 0.000 0.752 99 L CB -0.378 41.671 42.059 -0.016 0.000 0.891 99 L HN 0.181 nan 8.230 nan 0.000 0.432 100 Y N 0.497 120.734 120.300 -0.105 0.000 2.165 100 Y HA -0.301 4.249 4.550 -0.000 0.000 0.286 100 Y C 2.480 178.214 175.900 -0.278 0.000 1.155 100 Y CA 1.788 59.806 58.100 -0.138 0.000 1.164 100 Y CB -0.136 38.239 38.460 -0.142 0.000 0.978 100 Y HN 0.111 nan 8.280 nan 0.000 0.513 101 K N 0.311 120.558 120.400 -0.256 0.000 2.574 101 K HA -0.066 4.254 4.320 -0.000 0.000 0.193 101 K C 0.377 176.924 176.600 -0.088 0.000 1.035 101 K CA 0.685 56.796 56.287 -0.293 0.000 0.982 101 K CB 0.025 32.357 32.500 -0.280 0.000 0.795 101 K HN 0.234 nan 8.250 nan 0.000 0.491 102 K N 0.000 120.369 120.400 -0.051 0.000 2.780 102 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 102 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 102 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543