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 2pen_1_A DATA FIRST_RESID 2 DATA SEQUENCE EFKKVAKETA ITLQSYLTYQ AVRLISQQLS ETNPGQAIWL GEFSKRHPIQ DATA SEQUENCE ESDLYLEAMM LENKELVLRI LTVRENLAEG VLEFLPEMVL SQIKQSNGNH DATA SEQUENCE RRSLLERLTQ 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 0.000 176.446 176.600 -0.256 0.000 1.382 2 E CA 0.000 56.322 56.400 -0.130 0.000 0.976 2 E CB 0.000 29.666 29.700 -0.058 0.000 0.812 3 F N 2.135 122.084 119.950 -0.001 0.000 2.462 3 F HA 0.515 5.042 4.527 0.001 0.000 0.354 3 F C 1.890 177.689 175.800 -0.001 0.000 1.192 3 F CA 0.173 58.172 58.000 -0.002 0.000 1.173 3 F CB 0.667 39.666 39.000 -0.003 0.000 1.402 3 F HN 0.760 nan 8.300 nan 0.000 0.595 4 K N 2.048 122.510 120.400 0.103 0.000 1.991 4 K HA -0.077 4.244 4.320 0.001 0.000 0.207 4 K C 2.257 178.900 176.600 0.071 0.000 1.045 4 K CA 1.669 57.998 56.287 0.069 0.000 0.937 4 K CB -1.181 31.336 32.500 0.028 0.000 0.720 4 K HN 0.508 nan 8.250 nan 0.000 0.438 5 K N 0.596 121.036 120.400 0.067 0.000 2.173 5 K HA -0.036 4.284 4.320 0.001 0.000 0.207 5 K C 2.393 179.028 176.600 0.058 0.000 1.046 5 K CA 1.924 58.243 56.287 0.054 0.000 0.929 5 K CB -1.160 31.370 32.500 0.049 0.000 0.720 5 K HN 0.278 nan 8.250 nan 0.000 0.453 6 V N -0.020 119.945 119.914 0.086 0.000 2.535 6 V HA 0.010 4.130 4.120 0.001 0.000 0.246 6 V C 2.866 178.985 176.094 0.041 0.000 1.045 6 V CA 1.326 63.660 62.300 0.057 0.000 1.058 6 V CB -0.071 31.782 31.823 0.050 0.000 0.689 6 V HN 0.682 nan 8.190 nan 0.000 0.461 7 A N 0.598 123.457 122.820 0.066 0.000 1.873 7 A HA -0.189 4.132 4.320 0.001 0.000 0.215 7 A C 2.463 180.067 177.584 0.033 0.000 1.186 7 A CA 2.454 54.519 52.037 0.047 0.000 0.616 7 A CB -0.716 18.321 19.000 0.062 0.000 0.823 7 A HN 0.490 nan 8.150 nan 0.000 0.442 8 K N 0.253 120.675 120.400 0.036 0.000 2.032 8 K HA -0.206 4.115 4.320 0.001 0.000 0.209 8 K C 1.783 178.397 176.600 0.024 0.000 1.048 8 K CA 1.994 58.298 56.287 0.028 0.000 0.927 8 K CB -1.010 31.506 32.500 0.028 0.000 0.712 8 K HN 0.758 nan 8.250 nan 0.000 0.441 9 E N -0.313 119.900 120.200 0.021 0.000 2.208 9 E HA -0.073 4.278 4.350 0.001 0.000 0.193 9 E C 2.262 178.867 176.600 0.009 0.000 0.988 9 E CA 1.361 57.769 56.400 0.015 0.000 0.828 9 E CB -0.014 29.693 29.700 0.011 0.000 0.763 9 E HN 0.596 nan 8.360 nan 0.000 0.478 10 T N 0.777 115.335 114.554 0.006 0.000 2.851 10 T HA -0.051 4.299 4.350 0.001 0.000 0.262 10 T C 2.030 176.736 174.700 0.010 0.000 1.043 10 T CA 0.956 63.055 62.100 -0.002 0.000 1.140 10 T CB -0.120 68.741 68.868 -0.012 0.000 0.872 10 T HN 0.218 nan 8.240 nan 0.000 0.446 11 A N 1.459 124.289 122.820 0.017 0.000 1.883 11 A HA -0.065 4.255 4.320 0.001 0.000 0.217 11 A C 2.253 179.855 177.584 0.031 0.000 1.186 11 A CA 1.381 53.433 52.037 0.024 0.000 0.624 11 A CB -0.896 18.119 19.000 0.024 0.000 0.822 11 A HN 0.500 nan 8.150 nan 0.000 0.444 12 I N -0.613 119.974 120.570 0.028 0.000 2.208 12 I HA -0.253 3.918 4.170 0.001 0.000 0.245 12 I C 2.625 178.766 176.117 0.039 0.000 1.097 12 I CA 1.829 63.148 61.300 0.032 0.000 1.363 12 I CB -0.572 37.444 38.000 0.027 0.000 1.051 12 I HN 0.256 nan 8.210 nan 0.000 0.413 13 T N 0.857 115.430 114.554 0.031 0.000 2.746 13 T HA -0.166 4.185 4.350 0.001 0.000 0.267 13 T C 1.822 176.567 174.700 0.075 0.000 1.039 13 T CA 1.222 63.343 62.100 0.036 0.000 1.142 13 T CB -0.234 68.636 68.868 0.003 0.000 0.866 13 T HN 0.115 nan 8.240 nan 0.000 0.444 14 L N 1.155 122.418 121.223 0.066 0.000 2.056 14 L HA -0.005 4.335 4.340 0.001 0.000 0.207 14 L C 2.556 179.500 176.870 0.123 0.000 1.078 14 L CA 1.702 56.604 54.840 0.103 0.000 0.749 14 L CB -0.906 41.192 42.059 0.065 0.000 0.901 14 L HN 0.258 nan 8.230 nan 0.000 0.433 15 Q N -1.136 118.712 119.800 0.080 0.000 2.077 15 Q HA -0.238 4.103 4.340 0.001 0.000 0.206 15 Q C 2.142 178.185 176.000 0.071 0.000 0.989 15 Q CA 2.399 58.242 55.803 0.065 0.000 0.853 15 Q CB -0.031 28.736 28.738 0.049 0.000 0.907 15 Q HN 0.547 nan 8.270 nan 0.000 0.418 16 S N -0.580 115.167 115.700 0.079 0.000 2.402 16 S HA -0.138 4.332 4.470 0.001 0.000 0.229 16 S C 1.436 176.095 174.600 0.099 0.000 1.021 16 S CA 0.898 59.137 58.200 0.065 0.000 0.974 16 S CB -0.331 62.901 63.200 0.053 0.000 0.800 16 S HN 0.464 nan 8.310 nan 0.000 0.484 17 Y N 2.310 122.633 120.300 0.039 0.000 2.220 17 Y HA 0.042 4.592 4.550 0.001 0.000 0.291 17 Y C 1.815 177.797 175.900 0.136 0.000 1.129 17 Y CA 1.014 59.165 58.100 0.085 0.000 1.161 17 Y CB -0.399 38.089 38.460 0.046 0.000 0.997 17 Y HN 0.119 nan 8.280 nan 0.000 0.522 18 L N -0.914 120.361 121.223 0.086 0.000 2.042 18 L HA -0.270 4.071 4.340 0.001 0.000 0.210 18 L C 2.279 179.110 176.870 -0.066 0.000 1.076 18 L CA 1.875 56.713 54.840 -0.002 0.000 0.749 18 L CB -1.104 40.987 42.059 0.054 0.000 0.893 18 L HN 0.184 nan 8.230 nan 0.000 0.432 19 T N -1.027 113.506 114.554 -0.034 0.000 2.720 19 T HA -0.282 4.069 4.350 0.001 0.000 0.268 19 T C 1.696 176.315 174.700 -0.134 0.000 1.037 19 T CA 1.800 63.861 62.100 -0.064 0.000 1.144 19 T CB -0.458 68.380 68.868 -0.050 0.000 0.864 19 T HN 0.407 nan 8.240 nan 0.000 0.444 20 Y N 1.826 121.972 120.300 -0.257 0.000 2.165 20 Y HA -0.194 4.357 4.550 0.001 0.000 0.286 20 Y C 2.600 178.329 175.900 -0.285 0.000 1.155 20 Y CA 1.582 59.500 58.100 -0.304 0.000 1.164 20 Y CB -0.442 37.810 38.460 -0.347 0.000 0.978 20 Y HN 0.055 nan 8.280 nan 0.000 0.513 21 Q N 0.644 120.102 119.800 -0.571 0.000 2.123 21 Q HA -0.025 4.316 4.340 0.001 0.000 0.199 21 Q C 2.427 178.210 176.000 -0.362 0.000 0.966 21 Q CA 1.722 57.188 55.803 -0.563 0.000 0.845 21 Q CB -0.703 27.831 28.738 -0.340 0.000 0.907 21 Q HN 0.583 nan 8.270 nan 0.000 0.439 22 A N -0.497 122.181 122.820 -0.236 0.000 1.873 22 A HA -0.200 4.121 4.320 0.001 0.000 0.218 22 A C 2.240 179.730 177.584 -0.158 0.000 1.193 22 A CA 1.984 53.933 52.037 -0.148 0.000 0.629 22 A CB -1.107 17.842 19.000 -0.084 0.000 0.826 22 A HN 0.259 nan 8.150 nan 0.000 0.447 23 V N -0.063 119.737 119.914 -0.190 0.000 2.469 23 V HA -0.277 3.844 4.120 0.001 0.000 0.251 23 V C 2.633 178.618 176.094 -0.182 0.000 1.064 23 V CA 2.386 64.607 62.300 -0.131 0.000 1.066 23 V CB -0.904 30.863 31.823 -0.094 0.000 0.667 23 V HN 0.668 nan 8.190 nan 0.000 0.461 24 R N -0.069 120.218 120.500 -0.354 0.000 2.073 24 R HA -0.113 4.227 4.340 0.001 0.000 0.234 24 R C 2.285 178.484 176.300 -0.168 0.000 1.134 24 R CA 1.593 57.501 56.100 -0.319 0.000 0.952 24 R CB -0.275 29.711 30.300 -0.523 0.000 0.850 24 R HN 0.447 nan 8.270 nan 0.000 0.433 25 L N 0.257 121.389 121.223 -0.151 0.000 1.994 25 L HA -0.206 4.135 4.340 0.001 0.000 0.208 25 L C 2.525 179.363 176.870 -0.053 0.000 1.071 25 L CA 1.472 56.261 54.840 -0.084 0.000 0.745 25 L CB -0.545 41.472 42.059 -0.071 0.000 0.892 25 L HN 0.267 nan 8.230 nan 0.000 0.431 26 I N -0.609 119.932 120.570 -0.049 0.000 2.264 26 I HA -0.323 3.848 4.170 0.001 0.000 0.248 26 I C 2.880 178.996 176.117 -0.000 0.000 1.111 26 I CA 1.286 62.576 61.300 -0.016 0.000 1.382 26 I CB -0.253 37.745 38.000 -0.003 0.000 1.060 26 I HN 0.223 nan 8.210 nan 0.000 0.418 27 S N 0.013 115.706 115.700 -0.011 0.000 2.368 27 S HA -0.260 4.211 4.470 0.001 0.000 0.225 27 S C 2.001 176.605 174.600 0.006 0.000 1.030 27 S CA 1.639 59.843 58.200 0.008 0.000 0.999 27 S CB -0.101 63.095 63.200 -0.007 0.000 0.844 27 S HN 0.435 nan 8.310 nan 0.000 0.459 28 Q N 0.308 120.101 119.800 -0.012 0.000 2.050 28 Q HA -0.141 4.200 4.340 0.001 0.000 0.202 28 Q C 2.483 178.483 176.000 0.001 0.000 0.980 28 Q CA 1.838 57.637 55.803 -0.006 0.000 0.840 28 Q CB -0.188 28.540 28.738 -0.016 0.000 0.898 28 Q HN 0.609 nan 8.270 nan 0.000 0.424 29 Q N 0.243 120.042 119.800 -0.002 0.000 2.014 29 Q HA -0.207 4.134 4.340 0.001 0.000 0.207 29 Q C 2.122 178.128 176.000 0.011 0.000 0.993 29 Q CA 1.567 57.371 55.803 0.002 0.000 0.850 29 Q CB -0.266 28.472 28.738 -0.001 0.000 0.916 29 Q HN 0.357 nan 8.270 nan 0.000 0.417 30 L N 0.616 121.851 121.223 0.020 0.000 2.079 30 L HA -0.227 4.114 4.340 0.001 0.000 0.210 30 L C 2.623 179.512 176.870 0.032 0.000 1.081 30 L CA 1.302 56.160 54.840 0.031 0.000 0.752 30 L CB -0.697 41.396 42.059 0.056 0.000 0.896 30 L HN 0.333 nan 8.230 nan 0.000 0.433 31 S N -0.854 114.864 115.700 0.030 0.000 2.419 31 S HA -0.261 4.210 4.470 0.001 0.000 0.233 31 S C 1.804 176.417 174.600 0.022 0.000 1.016 31 S CA 1.535 59.753 58.200 0.029 0.000 0.974 31 S CB -0.230 62.985 63.200 0.025 0.000 0.786 31 S HN 0.632 nan 8.310 nan 0.000 0.492 32 E N 0.343 120.552 120.200 0.016 0.000 2.127 32 E HA -0.030 4.321 4.350 0.001 0.000 0.191 32 E C 1.841 178.447 176.600 0.010 0.000 0.964 32 E CA 1.055 57.462 56.400 0.011 0.000 0.832 32 E CB -0.163 29.542 29.700 0.007 0.000 0.790 32 E HN 0.504 nan 8.360 nan 0.000 0.465 33 T N 0.340 114.900 114.554 0.010 0.000 2.814 33 T HA -0.027 4.324 4.350 0.001 0.000 0.254 33 T C 0.577 175.281 174.700 0.007 0.000 1.037 33 T CA 1.042 63.145 62.100 0.006 0.000 1.143 33 T CB -0.019 68.851 68.868 0.004 0.000 0.866 33 T HN 0.009 nan 8.240 nan 0.000 0.431 34 N N 0.796 119.504 118.700 0.013 0.000 2.727 34 N HA 0.264 5.005 4.740 0.001 0.000 0.252 34 N C -2.297 173.232 175.510 0.031 0.000 1.283 34 N CA -2.091 50.967 53.050 0.014 0.000 0.782 34 N CB 1.610 40.098 38.487 0.003 0.000 1.199 34 N HN -0.053 nan 8.380 nan 0.000 0.520 35 P HA -0.108 nan 4.420 nan 0.000 0.215 35 P C 1.416 178.752 177.300 0.060 0.000 1.157 35 P CA 1.396 64.521 63.100 0.042 0.000 0.874 35 P CB 0.021 31.740 31.700 0.031 0.000 0.790 36 G N 0.041 108.872 108.800 0.051 0.000 2.513 36 G HA2 -0.336 3.625 3.960 0.001 0.000 0.219 36 G HA3 -0.336 3.625 3.960 0.001 0.000 0.219 36 G C 1.774 176.743 174.900 0.114 0.000 1.160 36 G CA 1.118 46.258 45.100 0.066 0.000 0.767 36 G HN 0.332 nan 8.290 nan 0.000 0.571 37 Q N -0.221 119.636 119.800 0.094 0.000 2.167 37 Q HA 0.119 4.460 4.340 0.001 0.000 0.202 37 Q C 2.887 179.061 176.000 0.289 0.000 0.970 37 Q CA 1.174 57.069 55.803 0.154 0.000 0.855 37 Q CB -0.220 28.548 28.738 0.050 0.000 0.911 37 Q HN 0.480 nan 8.270 nan 0.000 0.438 38 A N 0.159 123.084 122.820 0.175 0.000 1.898 38 A HA -0.161 4.159 4.320 0.001 0.000 0.216 38 A C 1.878 179.549 177.584 0.144 0.000 1.181 38 A CA 1.027 53.153 52.037 0.148 0.000 0.620 38 A CB -0.469 18.584 19.000 0.088 0.000 0.819 38 A HN 0.369 nan 8.150 nan 0.000 0.442 39 I N -1.884 118.772 120.570 0.143 0.000 2.163 39 I HA -0.274 3.897 4.170 0.001 0.000 0.243 39 I C 2.259 178.469 176.117 0.154 0.000 1.085 39 I CA 1.818 63.192 61.300 0.124 0.000 1.347 39 I CB -0.427 37.640 38.000 0.111 0.000 1.044 39 I HN 0.730 nan 8.210 nan 0.000 0.408 40 W N 0.811 122.139 121.300 0.046 0.000 2.338 40 W HA -0.281 4.380 4.660 0.001 0.000 0.304 40 W C 2.223 178.804 176.519 0.104 0.000 1.212 40 W CA 1.582 58.965 57.345 0.064 0.000 1.264 40 W CB -0.406 29.072 29.460 0.031 0.000 1.142 40 W HN 0.158 nan 8.180 nan 0.000 0.512 41 L N 1.428 122.613 121.223 -0.064 0.000 2.291 41 L HA 0.181 4.522 4.340 0.001 0.000 0.214 41 L C 2.323 179.089 176.870 -0.175 0.000 1.120 41 L CA 2.324 56.927 54.840 -0.394 0.000 0.799 41 L CB -1.244 40.817 42.059 0.003 0.000 0.925 41 L HN 0.108 nan 8.230 nan 0.000 0.446 42 G N -0.072 108.692 108.800 -0.061 0.000 2.484 42 G HA2 -0.340 3.621 3.960 0.001 0.000 0.215 42 G HA3 -0.340 3.621 3.960 0.001 0.000 0.215 42 G C 1.353 176.228 174.900 -0.041 0.000 1.219 42 G CA 0.879 45.971 45.100 -0.014 0.000 0.791 42 G HN 0.581 nan 8.290 nan 0.000 0.550 43 E N -0.224 119.931 120.200 -0.074 0.000 2.285 43 E HA 0.008 4.358 4.350 0.001 0.000 0.194 43 E C 1.927 178.447 176.600 -0.133 0.000 0.997 43 E CA 0.383 56.738 56.400 -0.076 0.000 0.845 43 E CB -0.620 29.057 29.700 -0.039 0.000 0.782 43 E HN 0.357 nan 8.360 nan 0.000 0.491 44 F N 1.256 120.960 119.950 -0.410 0.000 2.154 44 F HA -0.179 4.349 4.527 0.001 0.000 0.301 44 F C 1.892 177.585 175.800 -0.178 0.000 1.087 44 F CA 1.838 59.575 58.000 -0.437 0.000 1.274 44 F CB -0.239 38.183 39.000 -0.963 0.000 1.009 44 F HN 0.026 nan 8.300 nan 0.000 0.485 45 S N -0.246 115.460 115.700 0.011 0.000 2.461 45 S HA -0.084 4.387 4.470 0.001 0.000 0.228 45 S C 1.747 176.359 174.600 0.020 0.000 1.005 45 S CA 0.705 58.993 58.200 0.147 0.000 0.942 45 S CB -0.156 63.194 63.200 0.250 0.000 0.776 45 S HN 0.397 nan 8.310 nan 0.000 0.514 46 K N 1.090 121.455 120.400 -0.057 0.000 2.103 46 K HA 0.083 4.404 4.320 0.001 0.000 0.204 46 K C 2.186 178.688 176.600 -0.164 0.000 1.052 46 K CA 0.733 56.972 56.287 -0.080 0.000 0.945 46 K CB -0.051 32.408 32.500 -0.068 0.000 0.722 46 K HN 0.127 nan 8.250 nan 0.000 0.443 47 R N -0.195 120.141 120.500 -0.274 0.000 2.189 47 R HA -0.002 4.339 4.340 0.001 0.000 0.218 47 R C -0.057 175.809 176.300 -0.723 0.000 1.074 47 R CA 0.867 56.691 56.100 -0.460 0.000 0.991 47 R CB 0.064 30.066 30.300 -0.497 0.000 0.883 47 R HN 0.223 nan 8.270 nan 0.000 0.457 48 H N -0.890 117.958 119.070 -0.370 0.000 2.840 48 H HA 0.262 4.819 4.556 0.001 0.000 0.340 48 H C -2.552 172.805 175.328 0.048 0.000 1.004 48 H CA -2.316 53.592 56.048 -0.233 0.000 1.288 48 H CB 1.759 31.221 29.762 -0.500 0.000 1.607 48 H HN -0.134 nan 8.280 nan 0.000 0.522 49 P HA 0.058 nan 4.420 nan 0.000 0.282 49 P C 0.728 178.118 177.300 0.150 0.000 1.262 49 P CA -0.358 62.814 63.100 0.121 0.000 0.773 49 P CB 0.938 32.667 31.700 0.049 0.000 0.879 50 I N 2.951 123.532 120.570 0.017 0.000 2.700 50 I HA -0.263 3.908 4.170 0.001 0.000 0.261 50 I C 1.832 177.890 176.117 -0.099 0.000 1.219 50 I CA 1.433 62.586 61.300 -0.246 0.000 1.463 50 I CB -0.270 37.523 38.000 -0.345 0.000 1.092 50 I HN 0.265 nan 8.210 nan 0.000 0.452 51 Q N 0.470 120.254 119.800 -0.025 0.000 2.170 51 Q HA -0.142 4.198 4.340 0.001 0.000 0.203 51 Q C 0.600 176.615 176.000 0.024 0.000 0.976 51 Q CA 1.086 56.889 55.803 -0.000 0.000 0.858 51 Q CB -0.773 27.964 28.738 -0.002 0.000 0.907 51 Q HN 0.582 nan 8.270 nan 0.000 0.433 52 E N 1.830 122.060 120.200 0.049 0.000 2.026 52 E HA 0.112 4.463 4.350 0.001 0.000 0.253 52 E C 0.523 177.189 176.600 0.109 0.000 1.056 52 E CA -0.096 56.349 56.400 0.075 0.000 0.927 52 E CB 0.597 30.348 29.700 0.085 0.000 1.172 52 E HN 0.275 nan 8.360 nan 0.000 0.445 53 S N 1.758 117.501 115.700 0.072 0.000 2.368 53 S HA -0.192 4.278 4.470 0.001 0.000 0.224 53 S C 1.317 176.009 174.600 0.154 0.000 1.029 53 S CA 0.821 59.070 58.200 0.081 0.000 0.988 53 S CB -0.031 63.183 63.200 0.024 0.000 0.838 53 S HN 0.366 nan 8.310 nan 0.000 0.462 54 D N 1.822 122.289 120.400 0.111 0.000 2.106 54 D HA -0.053 4.588 4.640 0.001 0.000 0.191 54 D C 1.833 178.207 176.300 0.123 0.000 0.997 54 D CA 0.833 54.895 54.000 0.104 0.000 0.834 54 D CB -0.500 40.343 40.800 0.072 0.000 0.956 54 D HN 0.203 nan 8.370 nan 0.000 0.448 55 L N -0.072 121.228 121.223 0.128 0.000 2.131 55 L HA -0.153 4.187 4.340 0.001 0.000 0.210 55 L C 2.183 179.138 176.870 0.142 0.000 1.092 55 L CA 1.173 56.087 54.840 0.123 0.000 0.759 55 L CB -1.120 41.015 42.059 0.126 0.000 0.903 55 L HN 0.171 nan 8.230 nan 0.000 0.435 56 Y N -0.532 119.807 120.300 0.064 0.000 2.163 56 Y HA -0.214 4.337 4.550 0.001 0.000 0.288 56 Y C 2.342 178.318 175.900 0.127 0.000 1.136 56 Y CA 1.512 59.671 58.100 0.100 0.000 1.147 56 Y CB -0.053 38.494 38.460 0.146 0.000 0.987 56 Y HN 0.075 nan 8.280 nan 0.000 0.509 57 L N 0.135 121.545 121.223 0.312 0.000 2.056 57 L HA -0.198 4.142 4.340 0.001 0.000 0.207 57 L C 2.363 179.266 176.870 0.055 0.000 1.078 57 L CA 1.716 56.658 54.840 0.170 0.000 0.749 57 L CB -0.603 41.555 42.059 0.165 0.000 0.901 57 L HN 0.248 nan 8.230 nan 0.000 0.433 58 E N 0.197 120.433 120.200 0.060 0.000 2.085 58 E HA -0.245 4.105 4.350 0.001 0.000 0.194 58 E C 2.294 178.894 176.600 -0.001 0.000 0.994 58 E CA 1.265 57.682 56.400 0.029 0.000 0.801 58 E CB -0.188 29.535 29.700 0.038 0.000 0.743 58 E HN 0.516 nan 8.360 nan 0.000 0.453 59 A N 0.749 123.540 122.820 -0.048 0.000 1.969 59 A HA -0.127 4.194 4.320 0.001 0.000 0.218 59 A C 2.059 179.658 177.584 0.026 0.000 1.169 59 A CA 0.975 52.950 52.037 -0.105 0.000 0.635 59 A CB -0.345 18.301 19.000 -0.590 0.000 0.810 59 A HN 0.200 nan 8.150 nan 0.000 0.445 60 M N -1.324 118.264 119.600 -0.020 0.000 2.229 60 M HA -0.075 4.405 4.480 0.001 0.000 0.264 60 M C 2.101 178.349 176.300 -0.087 0.000 1.063 60 M CA 1.364 56.528 55.300 -0.226 0.000 1.114 60 M CB -0.210 32.120 32.600 -0.449 0.000 1.387 60 M HN 0.458 nan 8.290 nan 0.000 0.420 61 M N -0.162 119.413 119.600 -0.041 0.000 2.195 61 M HA -0.252 4.228 4.480 0.001 0.000 0.260 61 M C 1.358 177.650 176.300 -0.012 0.000 1.066 61 M CA 1.182 56.467 55.300 -0.024 0.000 1.089 61 M CB -0.245 32.351 32.600 -0.007 0.000 1.377 61 M HN 0.226 nan 8.290 nan 0.000 0.411 62 L N -0.409 120.822 121.223 0.014 0.000 2.456 62 L HA -0.112 4.229 4.340 0.001 0.000 0.224 62 L C 1.648 178.534 176.870 0.026 0.000 1.148 62 L CA 1.714 56.572 54.840 0.031 0.000 0.825 62 L CB -0.768 41.331 42.059 0.065 0.000 0.937 62 L HN 0.347 nan 8.230 nan 0.000 0.450 63 E N -2.237 117.969 120.200 0.010 0.000 2.467 63 E HA 0.142 4.492 4.350 0.001 0.000 0.213 63 E C 0.176 176.661 176.600 -0.192 0.000 0.823 63 E CA -0.024 56.366 56.400 -0.018 0.000 1.233 63 E CB 0.739 30.550 29.700 0.186 0.000 1.233 63 E HN 0.111 nan 8.360 nan 0.000 0.585 64 N N 0.841 119.430 118.700 -0.184 0.000 2.839 64 N HA 0.067 4.807 4.740 0.001 0.000 0.230 64 N C -0.113 175.310 175.510 -0.145 0.000 1.388 64 N CA 0.081 52.971 53.050 -0.266 0.000 0.747 64 N CB 0.588 38.764 38.487 -0.518 0.000 1.411 64 N HN -0.102 nan 8.380 nan 0.000 0.556 65 K N 0.417 120.751 120.400 -0.109 0.000 2.211 65 K HA -0.123 4.197 4.320 0.001 0.000 0.203 65 K C 1.225 177.789 176.600 -0.061 0.000 1.050 65 K CA 0.822 57.069 56.287 -0.068 0.000 0.945 65 K CB 0.477 32.946 32.500 -0.053 0.000 0.732 65 K HN 0.549 nan 8.250 nan 0.000 0.451 66 E N 1.453 121.605 120.200 -0.079 0.000 2.047 66 E HA -0.152 4.199 4.350 0.001 0.000 0.191 66 E C 2.076 178.649 176.600 -0.046 0.000 0.987 66 E CA 0.607 56.970 56.400 -0.062 0.000 0.799 66 E CB 0.062 29.718 29.700 -0.074 0.000 0.752 66 E HN 0.196 nan 8.360 nan 0.000 0.449 67 L N 0.561 121.750 121.223 -0.056 0.000 2.046 67 L HA -0.179 4.161 4.340 0.001 0.000 0.208 67 L C 2.458 179.330 176.870 0.004 0.000 1.077 67 L CA 1.064 55.895 54.840 -0.014 0.000 0.747 67 L CB -0.261 41.806 42.059 0.014 0.000 0.896 67 L HN 0.164 nan 8.230 nan 0.000 0.432 68 V N 0.497 120.404 119.914 -0.011 0.000 2.282 68 V HA -0.368 3.752 4.120 0.001 0.000 0.249 68 V C 2.478 178.580 176.094 0.013 0.000 1.057 68 V CA 2.091 64.396 62.300 0.008 0.000 1.032 68 V CB -0.530 31.291 31.823 -0.005 0.000 0.645 68 V HN 0.407 nan 8.190 nan 0.000 0.447 69 L N -0.913 120.309 121.223 -0.002 0.000 2.046 69 L HA -0.184 4.157 4.340 0.001 0.000 0.208 69 L C 2.741 179.613 176.870 0.003 0.000 1.077 69 L CA 1.687 56.527 54.840 0.000 0.000 0.747 69 L CB -0.619 41.435 42.059 -0.008 0.000 0.896 69 L HN 0.193 nan 8.230 nan 0.000 0.432 70 R N 0.234 120.735 120.500 0.001 0.000 2.091 70 R HA -0.157 4.183 4.340 0.001 0.000 0.238 70 R C 2.319 178.624 176.300 0.009 0.000 1.136 70 R CA 1.543 57.645 56.100 0.003 0.000 0.959 70 R CB -0.330 29.971 30.300 0.002 0.000 0.856 70 R HN 0.298 nan 8.270 nan 0.000 0.437 71 I N 0.760 121.343 120.570 0.021 0.000 2.163 71 I HA -0.332 3.839 4.170 0.001 0.000 0.243 71 I C 2.116 178.245 176.117 0.019 0.000 1.085 71 I CA 1.329 62.645 61.300 0.027 0.000 1.347 71 I CB -0.284 37.754 38.000 0.063 0.000 1.044 71 I HN 0.179 nan 8.210 nan 0.000 0.408 72 L N -0.183 121.054 121.223 0.023 0.000 2.042 72 L HA -0.232 4.108 4.340 0.001 0.000 0.210 72 L C 2.605 179.482 176.870 0.012 0.000 1.076 72 L CA 1.641 56.493 54.840 0.020 0.000 0.749 72 L CB -1.197 40.874 42.059 0.020 0.000 0.893 72 L HN 0.273 nan 8.230 nan 0.000 0.432 73 T N -0.503 114.056 114.554 0.008 0.000 2.701 73 T HA -0.118 4.232 4.350 0.001 0.000 0.263 73 T C 2.050 176.752 174.700 0.002 0.000 1.040 73 T CA 1.273 63.376 62.100 0.005 0.000 1.147 73 T CB -0.170 68.700 68.868 0.002 0.000 0.865 73 T HN 0.037 nan 8.240 nan 0.000 0.426 74 V N 2.975 122.888 119.914 -0.001 0.000 2.295 74 V HA -0.215 3.906 4.120 0.001 0.000 0.246 74 V C 2.784 178.872 176.094 -0.009 0.000 1.049 74 V CA 2.021 64.316 62.300 -0.008 0.000 1.024 74 V CB -0.764 31.049 31.823 -0.017 0.000 0.648 74 V HN 0.499 nan 8.190 nan 0.000 0.447 75 R N 0.951 121.445 120.500 -0.009 0.000 2.091 75 R HA -0.268 4.072 4.340 0.001 0.000 0.238 75 R C 2.127 178.430 176.300 0.005 0.000 1.136 75 R CA 2.469 58.564 56.100 -0.008 0.000 0.959 75 R CB -0.602 29.695 30.300 -0.005 0.000 0.856 75 R HN 0.665 nan 8.270 nan 0.000 0.437 76 E N 0.388 120.593 120.200 0.008 0.000 2.106 76 E HA -0.152 4.198 4.350 0.001 0.000 0.192 76 E C 1.498 178.106 176.600 0.012 0.000 0.984 76 E CA 1.074 57.481 56.400 0.011 0.000 0.806 76 E CB 0.059 29.765 29.700 0.010 0.000 0.750 76 E HN 0.411 nan 8.360 nan 0.000 0.458 77 N N 0.624 119.330 118.700 0.010 0.000 2.058 77 N HA -0.163 4.577 4.740 0.001 0.000 0.191 77 N C 1.799 177.322 175.510 0.021 0.000 1.037 77 N CA 0.803 53.861 53.050 0.014 0.000 0.848 77 N CB -0.488 38.005 38.487 0.010 0.000 1.021 77 N HN 0.136 nan 8.380 nan 0.000 0.422 78 L N 1.502 122.735 121.223 0.017 0.000 2.021 78 L HA -0.169 4.172 4.340 0.001 0.000 0.215 78 L C 2.343 179.239 176.870 0.043 0.000 1.074 78 L CA 1.592 56.448 54.840 0.027 0.000 0.760 78 L CB -1.332 40.732 42.059 0.008 0.000 0.889 78 L HN 0.152 nan 8.230 nan 0.000 0.433 79 A N -0.964 121.876 122.820 0.034 0.000 1.892 79 A HA -0.236 4.084 4.320 0.001 0.000 0.218 79 A C 2.157 179.758 177.584 0.028 0.000 1.188 79 A CA 1.855 53.914 52.037 0.036 0.000 0.631 79 A CB -0.526 18.490 19.000 0.026 0.000 0.822 79 A HN 0.515 nan 8.150 nan 0.000 0.447 80 E N -0.686 119.527 120.200 0.021 0.000 2.085 80 E HA -0.163 4.187 4.350 0.001 0.000 0.194 80 E C 2.187 178.804 176.600 0.029 0.000 0.994 80 E CA 1.214 57.621 56.400 0.011 0.000 0.801 80 E CB -0.689 29.019 29.700 0.013 0.000 0.743 80 E HN 0.616 nan 8.360 nan 0.000 0.453 81 G N 0.679 109.520 108.800 0.068 0.000 2.422 81 G HA2 -0.164 3.796 3.960 0.001 0.000 0.218 81 G HA3 -0.164 3.796 3.960 0.001 0.000 0.218 81 G C 1.692 176.732 174.900 0.233 0.000 1.146 81 G CA 0.924 46.107 45.100 0.138 0.000 0.769 81 G HN 0.191 nan 8.290 nan 0.000 0.547 82 V N -0.233 119.779 119.914 0.164 0.000 3.013 82 V HA 0.212 4.332 4.120 0.001 0.000 0.238 82 V C 2.640 178.823 176.094 0.148 0.000 1.161 82 V CA 0.097 62.537 62.300 0.233 0.000 1.170 82 V CB -0.018 31.905 31.823 0.166 0.000 0.917 82 V HN 0.248 nan 8.190 nan 0.000 0.478 83 L N 0.210 121.460 121.223 0.045 0.000 1.978 83 L HA -0.307 4.034 4.340 0.001 0.000 0.218 83 L C 2.529 179.356 176.870 -0.071 0.000 1.075 83 L CA 2.272 57.113 54.840 0.001 0.000 0.767 83 L CB -0.656 41.396 42.059 -0.012 0.000 0.890 83 L HN 0.426 nan 8.230 nan 0.000 0.434 84 E N -0.225 119.842 120.200 -0.222 0.000 2.113 84 E HA -0.287 4.064 4.350 0.001 0.000 0.210 84 E C 1.895 178.293 176.600 -0.336 0.000 1.040 84 E CA 2.180 58.340 56.400 -0.400 0.000 0.847 84 E CB -0.222 28.979 29.700 -0.830 0.000 0.755 84 E HN 0.484 nan 8.360 nan 0.000 0.459 85 F N -0.236 119.723 119.950 0.015 0.000 2.811 85 F HA 0.047 4.575 4.527 0.000 0.000 0.301 85 F C 1.867 177.674 175.800 0.012 0.000 1.151 85 F CA -0.072 57.936 58.000 0.013 0.000 1.412 85 F CB 0.109 39.117 39.000 0.014 0.000 1.113 85 F HN -0.010 nan 8.300 nan 0.000 0.579 86 L N 0.134 121.440 121.223 0.138 0.000 2.095 86 L HA -0.024 4.316 4.340 0.001 0.000 0.204 86 L C -0.360 176.546 176.870 0.060 0.000 1.080 86 L CA 0.786 55.684 54.840 0.097 0.000 0.759 86 L CB -1.803 40.298 42.059 0.070 0.000 0.914 86 L HN 0.019 nan 8.230 nan 0.000 0.439 87 P HA -0.178 nan 4.420 nan 0.000 0.215 87 P C 1.571 178.890 177.300 0.033 0.000 1.153 87 P CA 2.163 65.278 63.100 0.025 0.000 0.853 87 P CB 0.020 31.729 31.700 0.014 0.000 0.788 88 E N -0.513 119.717 120.200 0.050 0.000 2.110 88 E HA -0.180 4.171 4.350 0.001 0.000 0.193 88 E C 1.952 178.580 176.600 0.046 0.000 0.988 88 E CA 1.601 58.031 56.400 0.051 0.000 0.804 88 E CB -1.412 28.329 29.700 0.070 0.000 0.745 88 E HN 0.219 nan 8.360 nan 0.000 0.458 89 M N -0.337 119.299 119.600 0.060 0.000 2.156 89 M HA -0.073 4.408 4.480 0.001 0.000 0.264 89 M C 2.481 178.795 176.300 0.024 0.000 1.067 89 M CA 1.204 56.531 55.300 0.046 0.000 1.131 89 M CB 0.147 32.785 32.600 0.064 0.000 1.368 89 M HN 0.330 nan 8.290 nan 0.000 0.416 90 V N 0.186 120.112 119.914 0.021 0.000 2.379 90 V HA -0.229 3.892 4.120 0.001 0.000 0.245 90 V C 2.194 178.288 176.094 -0.001 0.000 1.044 90 V CA 1.108 63.410 62.300 0.003 0.000 1.036 90 V CB -0.534 31.286 31.823 -0.005 0.000 0.664 90 V HN 0.411 nan 8.190 nan 0.000 0.453 91 L N 0.911 122.136 121.223 0.003 0.000 2.017 91 L HA -0.143 4.197 4.340 0.001 0.000 0.208 91 L C 2.746 179.617 176.870 0.002 0.000 1.073 91 L CA 2.588 57.429 54.840 0.000 0.000 0.745 91 L CB -0.912 41.150 42.059 0.005 0.000 0.894 91 L HN 0.477 nan 8.230 nan 0.000 0.432 92 S N -1.618 114.086 115.700 0.007 0.000 2.402 92 S HA -0.231 4.240 4.470 0.001 0.000 0.229 92 S C 1.916 176.516 174.600 -0.001 0.000 1.021 92 S CA 1.284 59.487 58.200 0.004 0.000 0.974 92 S CB -0.357 62.848 63.200 0.008 0.000 0.800 92 S HN 0.648 nan 8.310 nan 0.000 0.484 93 Q N 0.347 120.146 119.800 -0.001 0.000 2.079 93 Q HA 0.125 4.466 4.340 0.001 0.000 0.200 93 Q C 2.185 178.182 176.000 -0.006 0.000 0.974 93 Q CA 1.703 57.502 55.803 -0.006 0.000 0.840 93 Q CB -0.273 28.462 28.738 -0.006 0.000 0.898 93 Q HN 0.619 nan 8.270 nan 0.000 0.430 94 I N 0.531 121.099 120.570 -0.003 0.000 2.202 94 I HA -0.300 3.870 4.170 0.001 0.000 0.242 94 I C 2.154 178.274 176.117 0.005 0.000 1.091 94 I CA 1.175 62.476 61.300 0.002 0.000 1.368 94 I CB -0.175 37.820 38.000 -0.008 0.000 1.058 94 I HN 0.143 nan 8.210 nan 0.000 0.410 95 K N 0.293 120.693 120.400 -0.000 0.000 2.020 95 K HA -0.316 4.004 4.320 0.001 0.000 0.212 95 K C 2.124 178.720 176.600 -0.006 0.000 1.050 95 K CA 2.056 58.343 56.287 -0.000 0.000 0.929 95 K CB -0.318 32.182 32.500 -0.001 0.000 0.714 95 K HN 0.318 nan 8.250 nan 0.000 0.443 96 Q N 0.600 120.392 119.800 -0.013 0.000 1.985 96 Q HA -0.242 4.098 4.340 0.001 0.000 0.207 96 Q C 2.238 178.210 176.000 -0.046 0.000 0.996 96 Q CA 2.472 58.258 55.803 -0.028 0.000 0.851 96 Q CB -0.332 28.388 28.738 -0.030 0.000 0.921 96 Q HN 0.208 nan 8.270 nan 0.000 0.418 97 S N -0.007 115.666 115.700 -0.045 0.000 2.372 97 S HA -0.234 4.237 4.470 0.001 0.000 0.227 97 S C 1.691 176.274 174.600 -0.028 0.000 1.044 97 S CA 1.728 59.880 58.200 -0.080 0.000 1.050 97 S CB -0.469 62.732 63.200 0.002 0.000 0.901 97 S HN 0.470 nan 8.310 nan 0.000 0.447 98 N N 1.051 119.777 118.700 0.045 0.000 2.069 98 N HA -0.060 4.681 4.740 0.001 0.000 0.191 98 N C 1.881 177.416 175.510 0.041 0.000 1.031 98 N CA 1.463 54.556 53.050 0.073 0.000 0.852 98 N CB -1.344 37.167 38.487 0.041 0.000 1.018 98 N HN 0.524 nan 8.380 nan 0.000 0.423 99 G N 0.700 109.502 108.800 0.002 0.000 2.446 99 G HA2 -0.284 3.676 3.960 0.001 0.000 0.217 99 G HA3 -0.284 3.676 3.960 0.001 0.000 0.217 99 G C 1.556 176.441 174.900 -0.025 0.000 1.168 99 G CA 0.999 46.094 45.100 -0.008 0.000 0.771 99 G HN 0.316 nan 8.290 nan 0.000 0.551 100 N N 0.116 118.768 118.700 -0.080 0.000 2.120 100 N HA -0.056 4.685 4.740 0.001 0.000 0.188 100 N C 1.961 177.405 175.510 -0.111 0.000 1.024 100 N CA 1.061 54.033 53.050 -0.130 0.000 0.852 100 N CB -0.409 37.940 38.487 -0.231 0.000 1.003 100 N HN 0.354 nan 8.380 nan 0.000 0.424 101 H N 0.532 119.596 119.070 -0.010 0.000 2.326 101 H HA 0.091 4.647 4.556 0.001 0.000 0.301 101 H C 2.090 177.413 175.328 -0.009 0.000 1.081 101 H CA 1.131 57.173 56.048 -0.010 0.000 1.334 101 H CB -0.086 29.669 29.762 -0.012 0.000 1.385 101 H HN 0.171 nan 8.280 nan 0.000 0.504 102 R N 0.490 121.058 120.500 0.114 0.000 2.096 102 R HA -0.105 4.235 4.340 0.001 0.000 0.240 102 R C 2.616 178.938 176.300 0.036 0.000 1.139 102 R CA 1.384 57.519 56.100 0.058 0.000 0.952 102 R CB -0.109 30.214 30.300 0.038 0.000 0.854 102 R HN 0.218 nan 8.270 nan 0.000 0.436 103 R N -0.545 119.967 120.500 0.021 0.000 2.115 103 R HA -0.075 4.266 4.340 0.001 0.000 0.230 103 R C 2.435 178.743 176.300 0.012 0.000 1.111 103 R CA 1.478 57.583 56.100 0.009 0.000 0.976 103 R CB -0.183 30.114 30.300 -0.004 0.000 0.870 103 R HN 0.146 nan 8.270 nan 0.000 0.445 104 S N 0.502 116.214 115.700 0.021 0.000 2.414 104 S HA -0.019 4.451 4.470 0.001 0.000 0.227 104 S C 1.804 176.424 174.600 0.032 0.000 1.022 104 S CA 0.423 58.639 58.200 0.026 0.000 0.958 104 S CB 0.074 63.295 63.200 0.035 0.000 0.797 104 S HN 0.334 nan 8.310 nan 0.000 0.493 105 L N 0.775 122.023 121.223 0.041 0.000 2.095 105 L HA 0.204 4.545 4.340 0.001 0.000 0.204 105 L C 2.042 178.923 176.870 0.018 0.000 1.080 105 L CA 1.137 55.995 54.840 0.030 0.000 0.759 105 L CB -0.213 41.865 42.059 0.030 0.000 0.914 105 L HN 0.325 nan 8.230 nan 0.000 0.439 106 L N -0.491 120.742 121.223 0.017 0.000 2.217 106 L HA -0.142 4.198 4.340 0.001 0.000 0.211 106 L C 2.407 179.282 176.870 0.008 0.000 1.107 106 L CA 1.036 55.882 54.840 0.011 0.000 0.783 106 L CB -0.482 41.583 42.059 0.010 0.000 0.919 106 L HN 0.403 nan 8.230 nan 0.000 0.442 107 E N 0.400 120.605 120.200 0.009 0.000 2.230 107 E HA -0.184 4.167 4.350 0.001 0.000 0.192 107 E C 2.227 178.830 176.600 0.007 0.000 0.987 107 E CA 0.264 56.668 56.400 0.006 0.000 0.841 107 E CB 0.301 30.005 29.700 0.005 0.000 0.783 107 E HN 0.305 nan 8.360 nan 0.000 0.481 108 R N 0.294 120.800 120.500 0.009 0.000 2.092 108 R HA -0.059 4.282 4.340 0.001 0.000 0.231 108 R C 2.316 178.619 176.300 0.005 0.000 1.119 108 R CA 0.762 56.866 56.100 0.008 0.000 0.970 108 R CB -0.056 30.250 30.300 0.010 0.000 0.864 108 R HN 0.156 nan 8.270 nan 0.000 0.440 109 L N -0.491 120.735 121.223 0.005 0.000 2.093 109 L HA -0.135 4.206 4.340 0.001 0.000 0.208 109 L C 2.340 179.212 176.870 0.003 0.000 1.085 109 L CA 1.425 56.267 54.840 0.004 0.000 0.755 109 L CB -0.455 41.606 42.059 0.004 0.000 0.904 109 L HN 0.238 nan 8.230 nan 0.000 0.435 110 T N -0.856 113.700 114.554 0.003 0.000 2.946 110 T HA -0.134 4.216 4.350 0.001 0.000 0.271 110 T C 0.803 175.504 174.700 0.002 0.000 1.104 110 T CA 1.107 63.208 62.100 0.003 0.000 1.114 110 T CB -0.046 68.823 68.868 0.003 0.000 0.867 110 T HN 0.371 nan 8.240 nan 0.000 0.513 111 Q N 0.000 119.801 119.800 0.002 0.000 2.315 111 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 111 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 111 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 111 Q HN 0.000 nan 8.270 nan 0.000 0.481