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 2wcb_1_A DATA FIRST_RESID 0 DATA SEQUENCE STKLEEHLEG IVNIFHQYSV RKGHFDTLSK GELKQLLTKE LANTIKNIKD DATA SEQUENCE KAVIDEIFQG LDANQDEQVD FQEFISLVAI ALKAAHYHTH KE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.587 174.600 -0.022 0.000 1.055 0 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 0 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 1 T N 1.030 115.573 114.554 -0.019 0.000 2.788 1 T HA 0.476 4.839 4.350 0.022 0.000 0.287 1 T C 0.952 175.623 174.700 -0.048 0.000 1.007 1 T CA -0.189 61.899 62.100 -0.020 0.000 1.005 1 T CB 0.780 69.645 68.868 -0.005 0.000 1.012 1 T HN 0.313 nan 8.240 nan 0.000 0.530 2 K N -0.362 120.007 120.400 -0.051 0.000 2.097 2 K HA -0.048 4.285 4.320 0.022 0.000 0.206 2 K C 2.008 178.520 176.600 -0.146 0.000 1.049 2 K CA 0.932 57.148 56.287 -0.118 0.000 0.933 2 K CB -0.423 32.048 32.500 -0.049 0.000 0.717 2 K HN 0.413 nan 8.250 nan 0.000 0.442 3 L N 2.069 123.299 121.223 0.011 0.000 1.994 3 L HA -0.193 4.160 4.340 0.022 0.000 0.208 3 L C 1.766 178.668 176.870 0.053 0.000 1.071 3 L CA 1.842 56.741 54.840 0.098 0.000 0.745 3 L CB -0.415 41.689 42.059 0.075 0.000 0.892 3 L HN 0.142 nan 8.230 nan 0.000 0.431 4 E N -0.498 119.709 120.200 0.011 0.000 2.130 4 E HA -0.287 4.076 4.350 0.022 0.000 0.196 4 E C 2.020 178.613 176.600 -0.013 0.000 0.998 4 E CA 1.711 58.115 56.400 0.007 0.000 0.806 4 E CB -0.215 29.486 29.700 0.001 0.000 0.738 4 E HN 0.639 nan 8.360 nan 0.000 0.459 5 E N -0.148 120.000 120.200 -0.086 0.000 2.110 5 E HA -0.178 4.185 4.350 0.022 0.000 0.193 5 E C 2.044 178.589 176.600 -0.092 0.000 0.988 5 E CA 0.835 57.161 56.400 -0.123 0.000 0.804 5 E CB -0.042 29.527 29.700 -0.217 0.000 0.745 5 E HN 0.400 nan 8.360 nan 0.000 0.458 6 H N 0.349 119.441 119.070 0.037 0.000 2.389 6 H HA -0.043 4.525 4.556 0.021 0.000 0.299 6 H C 2.286 177.648 175.328 0.057 0.000 1.081 6 H CA 0.852 56.927 56.048 0.045 0.000 1.345 6 H CB -0.129 29.655 29.762 0.036 0.000 1.393 6 H HN 0.173 nan 8.280 nan 0.000 0.520 7 L N 0.510 121.828 121.223 0.158 0.000 2.056 7 L HA -0.123 4.230 4.340 0.022 0.000 0.207 7 L C 2.506 179.445 176.870 0.115 0.000 1.078 7 L CA 1.015 55.933 54.840 0.129 0.000 0.749 7 L CB -0.249 41.866 42.059 0.093 0.000 0.901 7 L HN 0.143 nan 8.230 nan 0.000 0.433 8 E N 0.442 120.689 120.200 0.078 0.000 2.110 8 E HA -0.148 4.215 4.350 0.022 0.000 0.193 8 E C 2.185 178.836 176.600 0.085 0.000 0.988 8 E CA 1.319 57.755 56.400 0.060 0.000 0.804 8 E CB -0.270 29.451 29.700 0.035 0.000 0.745 8 E HN 0.523 nan 8.360 nan 0.000 0.458 9 G N 1.237 110.099 108.800 0.104 0.000 2.422 9 G HA2 -0.205 3.768 3.960 0.022 0.000 0.218 9 G HA3 -0.205 3.768 3.960 0.022 0.000 0.218 9 G C 1.748 176.745 174.900 0.162 0.000 1.146 9 G CA 0.485 45.659 45.100 0.124 0.000 0.769 9 G HN 0.180 nan 8.290 nan 0.000 0.547 10 I N 0.382 121.068 120.570 0.194 0.000 2.252 10 I HA -0.143 4.040 4.170 0.022 0.000 0.245 10 I C 2.751 179.065 176.117 0.329 0.000 1.102 10 I CA 0.452 61.913 61.300 0.269 0.000 1.385 10 I CB -0.267 37.886 38.000 0.255 0.000 1.064 10 I HN 0.012 nan 8.210 nan 0.000 0.414 11 V N 1.181 121.232 119.914 0.228 0.000 2.332 11 V HA -0.321 3.812 4.120 0.022 0.000 0.248 11 V C 2.193 178.264 176.094 -0.038 0.000 1.055 11 V CA 2.480 64.799 62.300 0.031 0.000 1.038 11 V CB -1.044 30.683 31.823 -0.161 0.000 0.651 11 V HN 0.519 nan 8.190 nan 0.000 0.450 12 N N 0.193 118.941 118.700 0.080 0.000 2.084 12 N HA -0.167 4.586 4.740 0.022 0.000 0.190 12 N C 1.700 177.302 175.510 0.154 0.000 1.030 12 N CA 1.747 54.873 53.050 0.128 0.000 0.849 12 N CB -0.244 38.310 38.487 0.113 0.000 1.012 12 N HN 0.449 nan 8.380 nan 0.000 0.423 13 I N -0.314 120.361 120.570 0.174 0.000 2.163 13 I HA -0.270 3.913 4.170 0.022 0.000 0.243 13 I C 1.922 178.150 176.117 0.185 0.000 1.085 13 I CA 1.144 62.566 61.300 0.202 0.000 1.347 13 I CB -0.470 37.665 38.000 0.225 0.000 1.044 13 I HN 0.206 nan 8.210 nan 0.000 0.408 14 F N 1.352 121.256 119.950 -0.078 0.000 2.091 14 F HA -0.341 4.197 4.527 0.018 0.000 0.299 14 F C 2.551 178.344 175.800 -0.012 0.000 1.103 14 F CA 2.158 59.981 58.000 -0.296 0.000 1.228 14 F CB -0.637 38.141 39.000 -0.370 0.000 0.984 14 F HN 0.121 nan 8.300 nan 0.000 0.477 15 H N -1.058 118.074 119.070 0.104 0.000 2.387 15 H HA -0.167 4.400 4.556 0.020 0.000 0.299 15 H C 2.161 177.457 175.328 -0.054 0.000 1.090 15 H CA 0.884 56.937 56.048 0.008 0.000 1.332 15 H CB 0.001 29.806 29.762 0.072 0.000 1.386 15 H HN 0.267 nan 8.280 nan 0.000 0.516 16 Q N 0.059 119.930 119.800 0.118 0.000 2.135 16 Q HA -0.175 4.178 4.340 0.022 0.000 0.204 16 Q C 1.620 177.555 176.000 -0.108 0.000 0.981 16 Q CA 1.531 57.334 55.803 0.001 0.000 0.856 16 Q CB -0.369 28.365 28.738 -0.007 0.000 0.902 16 Q HN 0.668 nan 8.270 nan 0.000 0.425 17 Y N 0.126 120.331 120.300 -0.158 0.000 2.343 17 Y HA -0.081 4.481 4.550 0.020 0.000 0.294 17 Y C 2.692 178.445 175.900 -0.245 0.000 1.122 17 Y CA 0.907 58.890 58.100 -0.195 0.000 1.173 17 Y CB -0.137 38.181 38.460 -0.238 0.000 1.077 17 Y HN 0.183 nan 8.280 nan 0.000 0.542 18 S N 0.132 115.680 115.700 -0.252 0.000 2.399 18 S HA -0.173 4.310 4.470 0.022 0.000 0.231 18 S C 1.981 176.574 174.600 -0.011 0.000 1.022 18 S CA 1.351 59.398 58.200 -0.254 0.000 0.983 18 S CB -1.306 61.595 63.200 -0.499 0.000 0.803 18 S HN 0.333 nan 8.310 nan 0.000 0.480 19 V N -0.229 119.701 119.914 0.026 0.000 2.970 19 V HA 0.129 4.262 4.120 0.022 0.000 0.260 19 V C 2.376 178.495 176.094 0.042 0.000 1.100 19 V CA 1.029 63.377 62.300 0.080 0.000 1.122 19 V CB -1.042 30.784 31.823 0.007 0.000 0.721 19 V HN 0.331 nan 8.190 nan 0.000 0.483 20 R N 1.074 121.571 120.500 -0.005 0.000 2.091 20 R HA 0.062 4.415 4.340 0.022 0.000 0.238 20 R C 0.601 176.905 176.300 0.007 0.000 1.136 20 R CA 1.289 57.377 56.100 -0.021 0.000 0.959 20 R CB -0.111 30.157 30.300 -0.054 0.000 0.856 20 R HN 0.521 nan 8.270 nan 0.000 0.437 21 K N -0.590 119.825 120.400 0.024 0.000 2.422 21 K HA 0.360 4.693 4.320 0.022 0.000 0.251 21 K C 0.086 176.718 176.600 0.054 0.000 0.933 21 K CA -0.116 56.191 56.287 0.032 0.000 0.798 21 K CB 2.368 34.882 32.500 0.024 0.000 1.238 21 K HN 0.189 nan 8.250 nan 0.000 0.428 22 G N 1.669 110.501 108.800 0.053 0.000 2.634 22 G HA2 -0.344 3.629 3.960 0.022 0.000 0.309 22 G HA3 -0.344 3.629 3.960 0.022 0.000 0.309 22 G C -0.229 174.734 174.900 0.105 0.000 1.265 22 G CA 0.235 45.373 45.100 0.064 0.000 0.998 22 G HN 0.803 nan 8.290 nan 0.000 0.551 23 H N 2.046 121.099 119.070 -0.029 0.000 3.004 23 H HA 0.248 4.814 4.556 0.017 0.000 0.316 23 H C 1.701 176.989 175.328 -0.067 0.000 1.014 23 H CA 0.073 56.063 56.048 -0.097 0.000 1.454 23 H CB -0.058 29.634 29.762 -0.116 0.000 1.472 23 H HN 0.641 nan 8.280 nan 0.000 0.571 24 F N 2.702 122.933 119.950 0.468 0.000 2.546 24 F HA 0.032 4.563 4.527 0.006 0.000 0.298 24 F C 0.993 176.872 175.800 0.131 0.000 1.120 24 F CA 0.488 58.602 58.000 0.190 0.000 1.456 24 F CB -0.074 38.966 39.000 0.067 0.000 1.088 24 F HN 0.396 nan 8.300 nan 0.000 0.572 25 D N 0.198 120.582 120.400 -0.027 0.000 2.395 25 D HA 0.131 4.784 4.640 0.022 0.000 0.213 25 D C 0.263 176.562 176.300 -0.002 0.000 1.110 25 D CA 0.554 54.593 54.000 0.064 0.000 0.835 25 D CB 0.356 41.157 40.800 0.000 0.000 0.965 25 D HN 0.431 nan 8.370 nan 0.000 0.505 26 T N -1.803 112.634 114.554 -0.195 0.000 2.901 26 T HA 0.714 5.077 4.350 0.022 0.000 0.293 26 T C -0.321 174.349 174.700 -0.050 0.000 1.084 26 T CA -0.971 61.104 62.100 -0.041 0.000 1.008 26 T CB 1.849 70.647 68.868 -0.118 0.000 1.170 26 T HN 0.042 nan 8.240 nan 0.000 0.509 27 L N -0.995 120.221 121.223 -0.011 0.000 2.409 27 L HA 0.886 5.239 4.340 0.022 0.000 0.255 27 L C -0.165 176.716 176.870 0.017 0.000 1.027 27 L CA -1.221 53.602 54.840 -0.027 0.000 0.834 27 L CB 2.019 44.022 42.059 -0.093 0.000 1.426 27 L HN 0.906 nan 8.230 nan 0.000 0.411 28 S N 0.168 115.882 115.700 0.023 0.000 2.592 28 S HA 0.308 4.791 4.470 0.022 0.000 0.271 28 S C 0.799 175.424 174.600 0.041 0.000 1.326 28 S CA -0.655 57.566 58.200 0.034 0.000 1.024 28 S CB 1.264 64.485 63.200 0.034 0.000 0.921 28 S HN 0.790 nan 8.310 nan 0.000 0.527 29 K N 2.203 122.630 120.400 0.045 0.000 2.113 29 K HA -0.122 4.211 4.320 0.022 0.000 0.208 29 K C 2.196 178.832 176.600 0.060 0.000 1.047 29 K CA 1.643 57.961 56.287 0.052 0.000 0.928 29 K CB -1.175 31.354 32.500 0.049 0.000 0.716 29 K HN 0.860 nan 8.250 nan 0.000 0.446 30 G N 1.617 110.450 108.800 0.055 0.000 2.418 30 G HA2 -0.258 3.715 3.960 0.022 0.000 0.217 30 G HA3 -0.258 3.715 3.960 0.022 0.000 0.217 30 G C 1.386 176.328 174.900 0.070 0.000 1.158 30 G CA 0.644 45.780 45.100 0.060 0.000 0.771 30 G HN 0.383 nan 8.290 nan 0.000 0.545 31 E N -0.361 119.878 120.200 0.065 0.000 2.077 31 E HA -0.091 4.272 4.350 0.022 0.000 0.193 31 E C 2.369 179.001 176.600 0.052 0.000 0.989 31 E CA 0.687 57.140 56.400 0.089 0.000 0.800 31 E CB -0.188 29.564 29.700 0.085 0.000 0.746 31 E HN 0.313 nan 8.360 nan 0.000 0.452 32 L N 1.859 123.093 121.223 0.019 0.000 2.042 32 L HA -0.215 4.138 4.340 0.022 0.000 0.210 32 L C 2.197 179.075 176.870 0.013 0.000 1.076 32 L CA 1.885 56.716 54.840 -0.014 0.000 0.749 32 L CB -0.349 41.731 42.059 0.035 0.000 0.893 32 L HN -0.067 nan 8.230 nan 0.000 0.432 33 K N -1.008 119.444 120.400 0.087 0.000 2.063 33 K HA -0.234 4.099 4.320 0.022 0.000 0.208 33 K C 2.049 178.753 176.600 0.173 0.000 1.048 33 K CA 1.854 58.257 56.287 0.193 0.000 0.928 33 K CB -0.151 32.467 32.500 0.198 0.000 0.713 33 K HN 0.537 nan 8.250 nan 0.000 0.442 34 Q N 0.591 120.460 119.800 0.116 0.000 2.084 34 Q HA -0.172 4.181 4.340 0.022 0.000 0.202 34 Q C 2.282 178.338 176.000 0.094 0.000 0.978 34 Q CA 1.545 57.428 55.803 0.133 0.000 0.844 34 Q CB -0.155 28.689 28.738 0.178 0.000 0.898 34 Q HN 0.409 nan 8.270 nan 0.000 0.426 35 L N 0.514 121.666 121.223 -0.118 0.000 1.976 35 L HA -0.205 4.148 4.340 0.022 0.000 0.209 35 L C 2.176 178.956 176.870 -0.150 0.000 1.071 35 L CA 1.158 55.703 54.840 -0.492 0.000 0.746 35 L CB -0.187 41.325 42.059 -0.912 0.000 0.890 35 L HN 0.230 nan 8.230 nan 0.000 0.432 36 L N -0.636 120.545 121.223 -0.069 0.000 2.012 36 L HA -0.245 4.108 4.340 0.022 0.000 0.210 36 L C 2.527 179.454 176.870 0.094 0.000 1.073 36 L CA 1.960 56.773 54.840 -0.046 0.000 0.748 36 L CB -1.013 40.912 42.059 -0.222 0.000 0.891 36 L HN 0.321 nan 8.230 nan 0.000 0.431 37 T N -0.855 113.832 114.554 0.222 0.000 2.788 37 T HA -0.235 4.128 4.350 0.022 0.000 0.268 37 T C 1.941 176.723 174.700 0.138 0.000 1.044 37 T CA 1.531 63.775 62.100 0.239 0.000 1.139 37 T CB -0.041 68.939 68.868 0.187 0.000 0.867 37 T HN 0.263 nan 8.240 nan 0.000 0.454 38 K N 0.289 120.759 120.400 0.117 0.000 2.099 38 K HA 0.001 4.334 4.320 0.022 0.000 0.203 38 K C 2.030 178.687 176.600 0.096 0.000 1.047 38 K CA 0.667 57.021 56.287 0.111 0.000 0.963 38 K CB 0.245 32.835 32.500 0.150 0.000 0.759 38 K HN 0.054 nan 8.250 nan 0.000 0.451 39 E N 0.606 120.856 120.200 0.083 0.000 2.371 39 E HA -0.026 4.337 4.350 0.022 0.000 0.194 39 E C 1.129 177.761 176.600 0.053 0.000 1.012 39 E CA 0.553 57.002 56.400 0.081 0.000 0.860 39 E CB 0.364 30.117 29.700 0.088 0.000 0.811 39 E HN 0.333 nan 8.360 nan 0.000 0.502 40 L N 0.415 121.660 121.223 0.037 0.000 3.017 40 L HA 0.325 4.678 4.340 0.022 0.000 0.255 40 L C 1.703 178.592 176.870 0.032 0.000 1.247 40 L CA -0.216 54.633 54.840 0.015 0.000 1.038 40 L CB 0.115 42.159 42.059 -0.025 0.000 1.380 40 L HN -0.044 nan 8.230 nan 0.000 0.548 41 A N 0.731 123.580 122.820 0.048 0.000 1.917 41 A HA -0.224 4.109 4.320 0.022 0.000 0.219 41 A C 1.988 179.586 177.584 0.023 0.000 1.182 41 A CA 1.935 54.002 52.037 0.049 0.000 0.633 41 A CB -0.260 18.769 19.000 0.048 0.000 0.819 41 A HN 0.511 nan 8.150 nan 0.000 0.448 42 N N -1.195 117.508 118.700 0.005 0.000 2.368 42 N HA -0.056 4.697 4.740 0.022 0.000 0.176 42 N C 1.652 177.123 175.510 -0.065 0.000 1.021 42 N CA 1.424 54.462 53.050 -0.021 0.000 0.888 42 N CB -0.478 38.000 38.487 -0.015 0.000 0.995 42 N HN 0.449 nan 8.380 nan 0.000 0.437 43 T N 2.199 116.717 114.554 -0.060 0.000 2.699 43 T HA -0.071 4.292 4.350 0.022 0.000 0.268 43 T C 2.110 176.766 174.700 -0.074 0.000 1.036 43 T CA 0.867 62.911 62.100 -0.092 0.000 1.147 43 T CB -0.127 68.704 68.868 -0.061 0.000 0.862 43 T HN 0.162 nan 8.240 nan 0.000 0.446 44 I N 0.513 121.071 120.570 -0.019 0.000 2.202 44 I HA -0.173 4.010 4.170 0.022 0.000 0.242 44 I C 2.551 178.669 176.117 0.001 0.000 1.091 44 I CA 1.346 62.659 61.300 0.022 0.000 1.368 44 I CB -0.209 37.849 38.000 0.096 0.000 1.058 44 I HN 0.194 nan 8.210 nan 0.000 0.410 45 K N 0.510 120.903 120.400 -0.012 0.000 2.032 45 K HA -0.176 4.157 4.320 0.022 0.000 0.209 45 K C 1.726 178.304 176.600 -0.036 0.000 1.048 45 K CA 1.513 57.790 56.287 -0.016 0.000 0.927 45 K CB -0.366 32.126 32.500 -0.014 0.000 0.712 45 K HN 0.299 nan 8.250 nan 0.000 0.441 46 N N 0.886 119.528 118.700 -0.097 0.000 2.453 46 N HA -0.035 4.718 4.740 0.022 0.000 0.183 46 N C 0.528 176.004 175.510 -0.056 0.000 1.041 46 N CA 0.624 53.589 53.050 -0.141 0.000 0.900 46 N CB -0.101 38.073 38.487 -0.522 0.000 0.961 46 N HN 0.177 nan 8.380 nan 0.000 0.443 47 I N 1.571 122.112 120.570 -0.048 0.000 2.505 47 I HA -0.020 4.163 4.170 0.022 0.000 0.287 47 I C 1.654 177.766 176.117 -0.008 0.000 1.104 47 I CA -0.112 61.172 61.300 -0.027 0.000 1.387 47 I CB 1.000 38.978 38.000 -0.037 0.000 1.404 47 I HN 0.111 nan 8.210 nan 0.000 0.528 48 K N 4.466 124.867 120.400 0.002 0.000 2.167 48 K HA -0.083 4.250 4.320 0.022 0.000 0.203 48 K C 0.770 177.359 176.600 -0.018 0.000 1.052 48 K CA 0.898 57.191 56.287 0.010 0.000 0.956 48 K CB -0.231 32.297 32.500 0.046 0.000 0.735 48 K HN 0.661 nan 8.250 nan 0.000 0.451 49 D N 0.480 120.847 120.400 -0.055 0.000 2.352 49 D HA 0.317 4.970 4.640 0.022 0.000 0.245 49 D C 1.356 177.637 176.300 -0.032 0.000 1.224 49 D CA 0.548 54.515 54.000 -0.056 0.000 0.879 49 D CB 1.259 42.000 40.800 -0.099 0.000 1.057 49 D HN 0.298 nan 8.370 nan 0.000 0.491 50 K N 3.277 123.668 120.400 -0.015 0.000 2.113 50 K HA -0.151 4.182 4.320 0.022 0.000 0.208 50 K C 1.969 178.571 176.600 0.003 0.000 1.047 50 K CA 1.802 58.088 56.287 -0.002 0.000 0.928 50 K CB -0.905 31.594 32.500 -0.002 0.000 0.716 50 K HN 0.580 nan 8.250 nan 0.000 0.446 51 A N 0.623 123.437 122.820 -0.010 0.000 1.902 51 A HA -0.001 4.332 4.320 0.022 0.000 0.217 51 A C 2.596 180.172 177.584 -0.013 0.000 1.181 51 A CA 1.811 53.842 52.037 -0.010 0.000 0.623 51 A CB -0.527 18.461 19.000 -0.020 0.000 0.818 51 A HN 0.358 nan 8.150 nan 0.000 0.443 52 V N 0.175 120.070 119.914 -0.032 0.000 2.332 52 V HA -0.286 3.847 4.120 0.022 0.000 0.248 52 V C 2.403 178.488 176.094 -0.016 0.000 1.055 52 V CA 2.068 64.342 62.300 -0.043 0.000 1.038 52 V CB -0.716 31.062 31.823 -0.075 0.000 0.651 52 V HN 0.576 nan 8.190 nan 0.000 0.450 53 I N 0.193 120.776 120.570 0.023 0.000 2.226 53 I HA -0.230 3.953 4.170 0.022 0.000 0.245 53 I C 2.227 178.458 176.117 0.189 0.000 1.100 53 I CA 1.563 62.929 61.300 0.110 0.000 1.374 53 I CB -0.432 37.639 38.000 0.119 0.000 1.057 53 I HN 0.331 nan 8.210 nan 0.000 0.413 54 D N 0.372 120.839 120.400 0.112 0.000 2.144 54 D HA -0.204 4.449 4.640 0.022 0.000 0.200 54 D C 1.993 178.344 176.300 0.085 0.000 0.978 54 D CA 0.961 55.031 54.000 0.116 0.000 0.833 54 D CB -0.240 40.592 40.800 0.055 0.000 0.961 54 D HN 0.383 nan 8.370 nan 0.000 0.470 55 E N 0.382 120.596 120.200 0.024 0.000 2.085 55 E HA -0.157 4.206 4.350 0.022 0.000 0.194 55 E C 2.212 178.772 176.600 -0.067 0.000 0.994 55 E CA 0.649 57.037 56.400 -0.020 0.000 0.801 55 E CB -0.083 29.592 29.700 -0.042 0.000 0.743 55 E HN 0.242 nan 8.360 nan 0.000 0.453 56 I N -0.124 120.374 120.570 -0.120 0.000 2.264 56 I HA -0.252 3.931 4.170 0.022 0.000 0.248 56 I C 1.432 177.285 176.117 -0.441 0.000 1.111 56 I CA 1.078 62.191 61.300 -0.311 0.000 1.382 56 I CB -0.103 37.633 38.000 -0.440 0.000 1.060 56 I HN 0.113 nan 8.210 nan 0.000 0.418 57 F N 0.079 120.014 119.950 -0.026 0.000 2.727 57 F HA 0.139 4.679 4.527 0.023 0.000 0.302 57 F C 1.254 177.046 175.800 -0.013 0.000 1.097 57 F CA -0.483 57.507 58.000 -0.016 0.000 1.330 57 F CB -0.406 38.585 39.000 -0.014 0.000 1.084 57 F HN -0.022 nan 8.300 nan 0.000 0.578 58 Q N 1.015 120.868 119.800 0.089 0.000 2.310 58 Q HA 0.255 4.608 4.340 0.022 0.000 0.315 58 Q C 1.382 177.412 176.000 0.049 0.000 1.081 58 Q CA 1.163 57.000 55.803 0.057 0.000 0.981 58 Q CB 0.409 29.156 28.738 0.015 0.000 1.184 58 Q HN 0.561 nan 8.270 nan 0.000 0.389 59 G N 3.281 112.109 108.800 0.048 0.000 2.212 59 G HA2 -0.294 3.679 3.960 0.022 0.000 0.266 59 G HA3 -0.294 3.679 3.960 0.022 0.000 0.266 59 G C 0.577 175.507 174.900 0.049 0.000 0.978 59 G CA 0.525 45.648 45.100 0.038 0.000 0.632 59 G HN 0.588 nan 8.290 nan 0.000 0.537 60 L N 0.006 121.275 121.223 0.076 0.000 2.179 60 L HA 0.081 4.434 4.340 0.022 0.000 0.208 60 L C 2.235 179.146 176.870 0.068 0.000 1.096 60 L CA 1.449 56.340 54.840 0.086 0.000 0.779 60 L CB -0.313 41.832 42.059 0.145 0.000 0.922 60 L HN 0.098 nan 8.230 nan 0.000 0.443 61 D N 0.541 120.976 120.400 0.058 0.000 2.234 61 D HA 0.045 4.698 4.640 0.022 0.000 0.205 61 D C 0.922 177.238 176.300 0.027 0.000 0.962 61 D CA 0.475 54.497 54.000 0.036 0.000 0.855 61 D CB 0.221 41.033 40.800 0.021 0.000 0.951 61 D HN 0.174 nan 8.370 nan 0.000 0.500 62 A N 0.619 123.455 122.820 0.028 0.000 2.301 62 A HA 0.438 4.771 4.320 0.022 0.000 0.298 62 A C 0.069 177.667 177.584 0.024 0.000 1.185 62 A CA -0.432 51.618 52.037 0.022 0.000 0.830 62 A CB -0.149 18.862 19.000 0.018 0.000 1.112 62 A HN 0.267 nan 8.150 nan 0.000 0.508 63 N N 0.973 119.686 118.700 0.021 0.000 2.771 63 N HA -0.195 4.558 4.740 0.022 0.000 0.249 63 N C 0.440 175.966 175.510 0.027 0.000 1.069 63 N CA 0.910 53.973 53.050 0.022 0.000 0.688 63 N CB -1.134 37.366 38.487 0.021 0.000 0.928 63 N HN 0.890 nan 8.380 nan 0.000 0.551 64 Q N 0.020 119.836 119.800 0.027 0.000 2.297 64 Q HA -0.040 4.313 4.340 0.022 0.000 0.204 64 Q C 1.700 177.719 176.000 0.032 0.000 0.962 64 Q CA 1.851 57.673 55.803 0.032 0.000 0.879 64 Q CB 0.127 28.883 28.738 0.030 0.000 0.947 64 Q HN 0.715 nan 8.270 nan 0.000 0.462 65 D N -0.256 120.160 120.400 0.027 0.000 2.349 65 D HA 0.050 4.703 4.640 0.022 0.000 0.214 65 D C 0.072 176.389 176.300 0.027 0.000 1.063 65 D CA -0.122 53.894 54.000 0.027 0.000 0.847 65 D CB -0.013 40.800 40.800 0.023 0.000 0.933 65 D HN 0.414 nan 8.370 nan 0.000 0.513 66 E N 0.941 121.157 120.200 0.028 0.000 2.413 66 E HA 0.075 4.438 4.350 0.022 0.000 0.263 66 E C -0.104 176.515 176.600 0.032 0.000 1.015 66 E CA -0.214 56.203 56.400 0.028 0.000 0.916 66 E CB 0.550 30.266 29.700 0.027 0.000 0.947 66 E HN 0.279 nan 8.360 nan 0.000 0.440 67 Q N 1.935 121.754 119.800 0.031 0.000 2.293 67 Q HA 0.291 4.644 4.340 0.022 0.000 0.251 67 Q C -0.855 175.171 176.000 0.043 0.000 0.930 67 Q CA -0.386 55.436 55.803 0.033 0.000 0.893 67 Q CB 1.737 30.490 28.738 0.025 0.000 1.215 67 Q HN 0.305 nan 8.270 nan 0.000 0.425 68 V N 2.710 122.661 119.914 0.062 0.000 2.540 68 V HA 0.263 4.396 4.120 0.022 0.000 0.302 68 V C -0.242 175.946 176.094 0.156 0.000 1.035 68 V CA -0.953 61.403 62.300 0.093 0.000 0.873 68 V CB 1.894 33.782 31.823 0.107 0.000 0.992 68 V HN 0.788 nan 8.190 nan 0.000 0.428 69 D N 2.246 122.733 120.400 0.145 0.000 2.549 69 D HA 0.271 4.924 4.640 0.022 0.000 0.270 69 D C 0.902 177.293 176.300 0.151 0.000 1.181 69 D CA -0.866 53.250 54.000 0.194 0.000 1.070 69 D CB 0.699 41.558 40.800 0.098 0.000 1.154 69 D HN 0.252 nan 8.370 nan 0.000 0.602 70 F N -0.108 119.726 119.950 -0.193 0.000 2.126 70 F HA -0.189 4.355 4.527 0.028 0.000 0.299 70 F C 2.372 178.041 175.800 -0.218 0.000 1.096 70 F CA 1.871 59.492 58.000 -0.630 0.000 1.255 70 F CB -0.266 38.315 39.000 -0.699 0.000 0.997 70 F HN 0.341 nan 8.300 nan 0.000 0.479 71 Q N 0.582 120.323 119.800 -0.099 0.000 2.112 71 Q HA -0.266 4.087 4.340 0.022 0.000 0.206 71 Q C 2.232 178.136 176.000 -0.160 0.000 0.987 71 Q CA 2.263 57.989 55.803 -0.128 0.000 0.858 71 Q CB -0.440 28.282 28.738 -0.025 0.000 0.905 71 Q HN 0.619 nan 8.270 nan 0.000 0.420 72 E N -1.342 118.809 120.200 -0.083 0.000 2.106 72 E HA -0.179 4.184 4.350 0.022 0.000 0.192 72 E C 1.619 178.164 176.600 -0.092 0.000 0.984 72 E CA 0.927 57.291 56.400 -0.060 0.000 0.806 72 E CB -0.243 29.462 29.700 0.008 0.000 0.750 72 E HN 0.491 nan 8.360 nan 0.000 0.458 73 F N 0.894 120.675 119.950 -0.283 0.000 2.134 73 F HA -0.169 4.371 4.527 0.021 0.000 0.299 73 F C 1.878 177.401 175.800 -0.460 0.000 1.097 73 F CA 1.204 58.997 58.000 -0.344 0.000 1.264 73 F CB 0.001 38.773 39.000 -0.379 0.000 1.001 73 F HN -0.001 nan 8.300 nan 0.000 0.479 74 I N -0.364 119.817 120.570 -0.649 0.000 2.151 74 I HA -0.398 3.785 4.170 0.022 0.000 0.243 74 I C 2.441 178.315 176.117 -0.406 0.000 1.080 74 I CA 1.668 62.626 61.300 -0.570 0.000 1.339 74 I CB -0.738 37.012 38.000 -0.417 0.000 1.039 74 I HN 0.104 nan 8.210 nan 0.000 0.409 75 S N 0.691 116.208 115.700 -0.304 0.000 2.382 75 S HA -0.112 4.371 4.470 0.022 0.000 0.228 75 S C 1.946 176.393 174.600 -0.255 0.000 1.027 75 S CA 1.222 59.289 58.200 -0.222 0.000 0.991 75 S CB -0.273 62.834 63.200 -0.156 0.000 0.823 75 S HN 0.345 nan 8.310 nan 0.000 0.469 76 L N 0.703 121.728 121.223 -0.330 0.000 2.109 76 L HA -0.015 4.338 4.340 0.022 0.000 0.207 76 L C 2.288 178.919 176.870 -0.398 0.000 1.086 76 L CA 0.574 55.209 54.840 -0.342 0.000 0.760 76 L CB -0.597 41.252 42.059 -0.350 0.000 0.910 76 L HN 0.172 nan 8.230 nan 0.000 0.437 77 V N 0.356 119.937 119.914 -0.555 0.000 2.343 77 V HA -0.317 3.816 4.120 0.022 0.000 0.247 77 V C 2.803 178.734 176.094 -0.271 0.000 1.051 77 V CA 1.880 63.900 62.300 -0.466 0.000 1.036 77 V CB -0.843 30.645 31.823 -0.559 0.000 0.654 77 V HN 0.485 nan 8.190 nan 0.000 0.451 78 A N -0.142 122.533 122.820 -0.241 0.000 1.908 78 A HA -0.210 4.123 4.320 0.022 0.000 0.218 78 A C 2.181 179.688 177.584 -0.129 0.000 1.181 78 A CA 2.095 54.037 52.037 -0.158 0.000 0.627 78 A CB -0.563 18.353 19.000 -0.139 0.000 0.818 78 A HN 0.511 nan 8.150 nan 0.000 0.445 79 I N -0.351 120.130 120.570 -0.148 0.000 2.179 79 I HA -0.291 3.892 4.170 0.022 0.000 0.242 79 I C 2.968 179.021 176.117 -0.108 0.000 1.088 79 I CA 1.137 62.364 61.300 -0.121 0.000 1.357 79 I CB -0.318 37.598 38.000 -0.140 0.000 1.051 79 I HN 0.365 nan 8.210 nan 0.000 0.409 80 A N 0.522 123.258 122.820 -0.140 0.000 1.933 80 A HA -0.151 4.182 4.320 0.022 0.000 0.218 80 A C 2.317 179.861 177.584 -0.066 0.000 1.175 80 A CA 1.296 53.264 52.037 -0.115 0.000 0.628 80 A CB -0.746 18.164 19.000 -0.151 0.000 0.814 80 A HN 0.381 nan 8.150 nan 0.000 0.444 81 L N -0.685 120.496 121.223 -0.070 0.000 2.056 81 L HA -0.199 4.154 4.340 0.022 0.000 0.207 81 L C 2.649 179.540 176.870 0.034 0.000 1.078 81 L CA 1.947 56.770 54.840 -0.028 0.000 0.749 81 L CB -0.316 41.711 42.059 -0.052 0.000 0.901 81 L HN 0.503 nan 8.230 nan 0.000 0.433 82 K N 0.118 120.531 120.400 0.021 0.000 2.032 82 K HA -0.238 4.095 4.320 0.022 0.000 0.209 82 K C 2.059 178.735 176.600 0.128 0.000 1.048 82 K CA 1.575 57.909 56.287 0.078 0.000 0.927 82 K CB -0.141 32.374 32.500 0.025 0.000 0.712 82 K HN 0.291 nan 8.250 nan 0.000 0.441 83 A N 1.098 123.952 122.820 0.056 0.000 1.877 83 A HA -0.127 4.206 4.320 0.022 0.000 0.216 83 A C 2.385 180.050 177.584 0.136 0.000 1.186 83 A CA 2.028 54.105 52.037 0.067 0.000 0.620 83 A CB -1.047 17.946 19.000 -0.012 0.000 0.822 83 A HN 0.525 nan 8.150 nan 0.000 0.443 84 A N -0.922 121.951 122.820 0.089 0.000 1.884 84 A HA -0.307 4.026 4.320 0.022 0.000 0.219 84 A C 2.175 179.840 177.584 0.134 0.000 1.197 84 A CA 2.067 54.166 52.037 0.102 0.000 0.637 84 A CB -1.184 17.845 19.000 0.049 0.000 0.827 84 A HN 0.801 nan 8.150 nan 0.000 0.450 85 H N -2.413 116.700 119.070 0.073 0.000 2.290 85 H HA -0.243 4.326 4.556 0.022 0.000 0.298 85 H C 2.065 177.467 175.328 0.124 0.000 1.087 85 H CA 2.438 58.525 56.048 0.065 0.000 1.291 85 H CB -0.498 29.311 29.762 0.078 0.000 1.369 85 H HN 0.572 nan 8.280 nan 0.000 0.492 86 Y N 0.900 121.146 120.300 -0.090 0.000 2.102 86 Y HA -0.332 4.231 4.550 0.021 0.000 0.280 86 Y C 2.864 178.742 175.900 -0.037 0.000 1.178 86 Y CA 2.500 60.565 58.100 -0.057 0.000 1.146 86 Y CB -0.698 37.785 38.460 0.038 0.000 0.968 86 Y HN 0.400 nan 8.280 nan 0.000 0.504 87 H N -0.549 118.541 119.070 0.034 0.000 2.495 87 H HA -0.048 4.521 4.556 0.022 0.000 0.287 87 H C 2.183 177.419 175.328 -0.153 0.000 1.033 87 H CA 1.742 57.772 56.048 -0.030 0.000 1.307 87 H CB -0.322 29.468 29.762 0.047 0.000 1.401 87 H HN 0.459 nan 8.280 nan 0.000 0.555 88 T N -2.567 111.799 114.554 -0.314 0.000 2.977 88 T HA -0.156 4.207 4.350 0.022 0.000 0.271 88 T C 1.193 175.571 174.700 -0.537 0.000 1.105 88 T CA 1.266 63.097 62.100 -0.449 0.000 1.116 88 T CB -0.259 68.333 68.868 -0.460 0.000 0.878 88 T HN 0.505 nan 8.240 nan 0.000 0.509 89 H N 0.235 119.098 119.070 -0.345 0.000 2.549 89 H HA 0.402 4.971 4.556 0.022 0.000 0.279 89 H C 0.638 175.776 175.328 -0.316 0.000 1.018 89 H CA -0.283 55.574 56.048 -0.317 0.000 1.175 89 H CB 0.202 29.754 29.762 -0.350 0.000 1.485 89 H HN 0.469 nan 8.280 nan 0.000 0.543 90 K N 1.956 122.197 120.400 -0.264 0.000 2.451 90 K HA 0.018 4.351 4.320 0.022 0.000 0.280 90 K C 0.146 176.655 176.600 -0.152 0.000 1.020 90 K CA 0.158 56.314 56.287 -0.219 0.000 1.008 90 K CB 0.964 33.318 32.500 -0.242 0.000 0.917 90 K HN 0.196 nan 8.250 nan 0.000 0.478 91 E N 0.000 120.141 120.200 -0.099 0.000 2.725 91 E HA 0.000 4.363 4.350 0.022 0.000 0.291 91 E CA 0.000 56.359 56.400 -0.067 0.000 0.976 91 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 91 E HN 0.000 nan 8.360 nan 0.000 0.440