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 2pem_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEFKKVAKET AITLQSYLTY QAVRLISQQL SETNPGQAIW LGEFSKRHPI DATA SEQUENCE QESDLYLEAM MLENKELVLR ILTVRENLAE GVLEFLPEMV LSQIKQSNGN DATA SEQUENCE HRRSLLERLT Q 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 0.000 175.789 176.300 -0.852 0.000 1.140 1 M CA 0.000 54.776 55.300 -0.873 0.000 0.988 1 M CB 0.000 32.279 32.600 -0.536 0.000 1.302 2 E N 0.326 120.159 120.200 -0.612 0.000 2.369 2 E HA -0.051 4.299 4.350 0.000 0.000 0.165 2 E C -0.270 176.159 176.600 -0.286 0.000 1.622 2 E CA 1.140 57.336 56.400 -0.341 0.000 0.660 2 E CB -3.055 26.538 29.700 -0.178 0.000 1.085 2 E HN 1.892 nan 8.360 nan 0.000 0.346 3 F N 0.247 120.195 119.950 -0.002 0.000 2.804 3 F HA 0.163 4.690 4.527 0.000 0.000 0.303 3 F C 2.178 177.976 175.800 -0.002 0.000 1.154 3 F CA 0.392 58.391 58.000 -0.003 0.000 1.401 3 F CB 0.427 39.425 39.000 -0.003 0.000 1.106 3 F HN 0.376 nan 8.300 nan 0.000 0.568 4 K N 0.729 121.197 120.400 0.113 0.000 2.025 4 K HA -0.187 4.133 4.320 0.000 0.000 0.207 4 K C 2.132 178.768 176.600 0.061 0.000 1.049 4 K CA 1.045 57.374 56.287 0.071 0.000 0.933 4 K CB -0.393 32.125 32.500 0.029 0.000 0.714 4 K HN 0.269 nan 8.250 nan 0.000 0.438 5 K N 1.255 121.687 120.400 0.052 0.000 2.032 5 K HA -0.114 4.207 4.320 0.000 0.000 0.209 5 K C 2.084 178.717 176.600 0.055 0.000 1.048 5 K CA 1.160 57.473 56.287 0.044 0.000 0.927 5 K CB -0.055 32.465 32.500 0.033 0.000 0.712 5 K HN -0.144 nan 8.250 nan 0.000 0.441 6 V N 1.330 121.294 119.914 0.083 0.000 2.392 6 V HA -0.273 3.847 4.120 0.000 0.000 0.249 6 V C 2.438 178.563 176.094 0.051 0.000 1.059 6 V CA 1.990 64.333 62.300 0.072 0.000 1.051 6 V CB -0.722 31.162 31.823 0.102 0.000 0.658 6 V HN 0.554 nan 8.190 nan 0.000 0.455 7 A N 0.195 123.054 122.820 0.065 0.000 1.877 7 A HA -0.244 4.076 4.320 0.000 0.000 0.216 7 A C 2.484 180.088 177.584 0.033 0.000 1.186 7 A CA 2.786 54.850 52.037 0.045 0.000 0.620 7 A CB -0.767 18.266 19.000 0.056 0.000 0.822 7 A HN 0.534 nan 8.150 nan 0.000 0.443 8 K N -0.011 120.410 120.400 0.035 0.000 2.009 8 K HA -0.192 4.128 4.320 0.000 0.000 0.210 8 K C 1.847 178.462 176.600 0.026 0.000 1.049 8 K CA 1.993 58.297 56.287 0.028 0.000 0.929 8 K CB -0.988 31.528 32.500 0.027 0.000 0.714 8 K HN 0.719 nan 8.250 nan 0.000 0.440 9 E N -0.225 119.990 120.200 0.025 0.000 2.118 9 E HA -0.117 4.233 4.350 0.000 0.000 0.195 9 E C 2.361 178.970 176.600 0.015 0.000 0.992 9 E CA 1.724 58.136 56.400 0.020 0.000 0.804 9 E CB -0.138 29.573 29.700 0.018 0.000 0.741 9 E HN 0.640 nan 8.360 nan 0.000 0.458 10 T N 0.406 114.967 114.554 0.013 0.000 2.777 10 T HA -0.113 4.237 4.350 0.000 0.000 0.266 10 T C 1.960 176.668 174.700 0.012 0.000 1.040 10 T CA 1.111 63.213 62.100 0.003 0.000 1.141 10 T CB -0.189 68.676 68.868 -0.004 0.000 0.868 10 T HN 0.241 nan 8.240 nan 0.000 0.444 11 A N 1.126 123.958 122.820 0.020 0.000 1.930 11 A HA 0.023 4.343 4.320 0.000 0.000 0.217 11 A C 2.287 179.892 177.584 0.035 0.000 1.175 11 A CA 1.018 53.071 52.037 0.027 0.000 0.627 11 A CB -0.754 18.261 19.000 0.026 0.000 0.815 11 A HN 0.500 nan 8.150 nan 0.000 0.443 12 I N -0.383 120.206 120.570 0.032 0.000 2.142 12 I HA -0.244 3.926 4.170 0.000 0.000 0.240 12 I C 2.575 178.719 176.117 0.046 0.000 1.078 12 I CA 1.884 63.206 61.300 0.038 0.000 1.343 12 I CB -0.802 37.217 38.000 0.032 0.000 1.046 12 I HN 0.257 nan 8.210 nan 0.000 0.405 13 T N 1.339 115.916 114.554 0.037 0.000 2.759 13 T HA -0.160 4.190 4.350 0.000 0.000 0.269 13 T C 1.971 176.720 174.700 0.082 0.000 1.042 13 T CA 1.181 63.307 62.100 0.043 0.000 1.140 13 T CB -0.273 68.602 68.868 0.012 0.000 0.864 13 T HN 0.252 nan 8.240 nan 0.000 0.455 14 L N 0.519 121.785 121.223 0.071 0.000 2.056 14 L HA -0.117 4.223 4.340 0.000 0.000 0.207 14 L C 2.953 179.911 176.870 0.146 0.000 1.078 14 L CA 1.340 56.246 54.840 0.111 0.000 0.749 14 L CB -0.464 41.636 42.059 0.068 0.000 0.901 14 L HN 0.344 nan 8.230 nan 0.000 0.433 15 Q N -0.432 119.427 119.800 0.097 0.000 2.061 15 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 15 Q C 2.242 178.296 176.000 0.090 0.000 0.984 15 Q CA 2.226 58.079 55.803 0.084 0.000 0.846 15 Q CB 0.080 28.855 28.738 0.062 0.000 0.902 15 Q HN 0.414 nan 8.270 nan 0.000 0.421 16 S N -0.280 115.475 115.700 0.091 0.000 2.382 16 S HA -0.165 4.305 4.470 0.000 0.000 0.228 16 S C 1.487 176.153 174.600 0.110 0.000 1.027 16 S CA 1.100 59.347 58.200 0.078 0.000 0.991 16 S CB -0.446 62.790 63.200 0.061 0.000 0.823 16 S HN 0.479 nan 8.310 nan 0.000 0.469 17 Y N 2.145 122.470 120.300 0.043 0.000 2.145 17 Y HA -0.034 4.516 4.550 0.000 0.000 0.286 17 Y C 1.906 177.907 175.900 0.168 0.000 1.145 17 Y CA 1.204 59.356 58.100 0.088 0.000 1.148 17 Y CB -0.414 38.075 38.460 0.048 0.000 0.981 17 Y HN 0.132 nan 8.280 nan 0.000 0.507 18 L N -0.982 120.321 121.223 0.134 0.000 2.131 18 L HA -0.241 4.100 4.340 0.000 0.000 0.210 18 L C 2.257 179.107 176.870 -0.032 0.000 1.092 18 L CA 1.699 56.566 54.840 0.044 0.000 0.759 18 L CB -0.840 41.276 42.059 0.094 0.000 0.903 18 L HN 0.242 nan 8.230 nan 0.000 0.435 19 T N -0.950 113.602 114.554 -0.004 0.000 2.652 19 T HA -0.295 4.055 4.350 0.000 0.000 0.267 19 T C 1.671 176.317 174.700 -0.091 0.000 1.039 19 T CA 1.831 63.916 62.100 -0.026 0.000 1.153 19 T CB -0.543 68.323 68.868 -0.003 0.000 0.863 19 T HN 0.394 nan 8.240 nan 0.000 0.428 20 Y N 2.078 122.234 120.300 -0.240 0.000 2.102 20 Y HA -0.300 4.250 4.550 0.000 0.000 0.280 20 Y C 2.614 178.345 175.900 -0.281 0.000 1.178 20 Y CA 2.016 59.938 58.100 -0.298 0.000 1.146 20 Y CB -0.581 37.660 38.460 -0.366 0.000 0.968 20 Y HN 0.102 nan 8.280 nan 0.000 0.504 21 Q N 0.542 120.003 119.800 -0.565 0.000 2.167 21 Q HA -0.051 4.290 4.340 0.000 0.000 0.202 21 Q C 2.277 178.063 176.000 -0.356 0.000 0.970 21 Q CA 1.638 57.091 55.803 -0.584 0.000 0.855 21 Q CB -0.551 27.994 28.738 -0.322 0.000 0.911 21 Q HN 0.621 nan 8.270 nan 0.000 0.438 22 A N -0.789 121.895 122.820 -0.227 0.000 1.840 22 A HA -0.105 4.216 4.320 0.000 0.000 0.214 22 A C 2.177 179.680 177.584 -0.135 0.000 1.198 22 A CA 1.469 53.427 52.037 -0.132 0.000 0.608 22 A CB -0.981 17.980 19.000 -0.064 0.000 0.839 22 A HN 0.223 nan 8.150 nan 0.000 0.443 23 V N 0.604 120.438 119.914 -0.133 0.000 2.428 23 V HA -0.355 3.765 4.120 0.000 0.000 0.255 23 V C 2.635 178.646 176.094 -0.139 0.000 1.080 23 V CA 2.617 64.869 62.300 -0.081 0.000 1.083 23 V CB -1.032 30.762 31.823 -0.048 0.000 0.665 23 V HN 0.685 nan 8.190 nan 0.000 0.461 24 R N -0.054 120.265 120.500 -0.302 0.000 2.061 24 R HA -0.144 4.196 4.340 0.000 0.000 0.230 24 R C 2.345 178.550 176.300 -0.158 0.000 1.140 24 R CA 1.915 57.837 56.100 -0.296 0.000 0.940 24 R CB -0.467 29.515 30.300 -0.530 0.000 0.839 24 R HN 0.430 nan 8.270 nan 0.000 0.429 25 L N 1.115 122.248 121.223 -0.149 0.000 2.129 25 L HA -0.131 4.210 4.340 0.000 0.000 0.212 25 L C 1.932 178.772 176.870 -0.050 0.000 1.087 25 L CA 1.689 56.479 54.840 -0.084 0.000 0.757 25 L CB -0.274 41.740 42.059 -0.075 0.000 0.896 25 L HN 0.346 nan 8.230 nan 0.000 0.434 26 I N -1.342 119.201 120.570 -0.044 0.000 2.286 26 I HA -0.239 3.931 4.170 0.000 0.000 0.245 26 I C 2.591 178.709 176.117 0.001 0.000 1.104 26 I CA 1.385 62.677 61.300 -0.014 0.000 1.397 26 I CB -0.379 37.622 38.000 0.001 0.000 1.072 26 I HN 0.334 nan 8.210 nan 0.000 0.417 27 S N 0.015 115.716 115.700 0.001 0.000 2.442 27 S HA -0.252 4.218 4.470 0.000 0.000 0.236 27 S C 1.996 176.602 174.600 0.009 0.000 1.007 27 S CA 1.451 59.664 58.200 0.021 0.000 0.965 27 S CB -0.216 62.997 63.200 0.022 0.000 0.773 27 S HN 0.443 nan 8.310 nan 0.000 0.504 28 Q N 0.000 119.794 119.800 -0.011 0.000 2.079 28 Q HA -0.132 4.208 4.340 0.000 0.000 0.200 28 Q C 2.232 178.232 176.000 -0.001 0.000 0.974 28 Q CA 1.474 57.272 55.803 -0.009 0.000 0.840 28 Q CB -0.125 28.600 28.738 -0.021 0.000 0.898 28 Q HN 0.660 nan 8.270 nan 0.000 0.430 29 Q N 0.072 119.870 119.800 -0.003 0.000 2.046 29 Q HA -0.113 4.228 4.340 0.000 0.000 0.200 29 Q C 2.239 178.243 176.000 0.006 0.000 0.975 29 Q CA 1.354 57.157 55.803 -0.000 0.000 0.836 29 Q CB -0.035 28.701 28.738 -0.004 0.000 0.896 29 Q HN 0.388 nan 8.270 nan 0.000 0.428 30 L N 0.769 122.000 121.223 0.014 0.000 2.042 30 L HA -0.215 4.125 4.340 0.000 0.000 0.210 30 L C 2.589 179.474 176.870 0.025 0.000 1.076 30 L CA 1.410 56.263 54.840 0.022 0.000 0.749 30 L CB -0.860 41.223 42.059 0.041 0.000 0.893 30 L HN 0.340 nan 8.230 nan 0.000 0.432 31 S N -1.172 114.544 115.700 0.027 0.000 2.462 31 S HA -0.253 4.217 4.470 0.000 0.000 0.243 31 S C 1.703 176.313 174.600 0.018 0.000 1.003 31 S CA 1.599 59.814 58.200 0.026 0.000 0.970 31 S CB -0.221 62.993 63.200 0.023 0.000 0.762 31 S HN 0.547 nan 8.310 nan 0.000 0.510 32 E N -0.723 119.485 120.200 0.013 0.000 2.465 32 E HA 0.113 4.464 4.350 0.000 0.000 0.209 32 E C 1.111 177.715 176.600 0.006 0.000 0.951 32 E CA 0.406 56.811 56.400 0.008 0.000 0.997 32 E CB 0.534 30.237 29.700 0.005 0.000 1.025 32 E HN 0.540 nan 8.360 nan 0.000 0.500 33 T N 0.047 114.605 114.554 0.006 0.000 3.056 33 T HA 0.065 4.415 4.350 0.000 0.000 0.243 33 T C 0.423 175.124 174.700 0.002 0.000 0.995 33 T CA 0.194 62.295 62.100 0.002 0.000 1.091 33 T CB 0.279 69.147 68.868 -0.001 0.000 0.990 33 T HN -0.088 nan 8.240 nan 0.000 0.464 34 N N 0.797 119.501 118.700 0.008 0.000 2.700 34 N HA 0.245 4.985 4.740 0.000 0.000 0.242 34 N C -2.422 173.102 175.510 0.024 0.000 1.541 34 N CA -1.637 51.418 53.050 0.008 0.000 0.764 34 N CB 1.186 39.670 38.487 -0.005 0.000 1.319 34 N HN -0.048 nan 8.380 nan 0.000 0.518 35 P HA -0.157 nan 4.420 nan 0.000 0.218 35 P C 1.324 178.659 177.300 0.058 0.000 1.150 35 P CA 1.459 64.583 63.100 0.039 0.000 0.841 35 P CB 0.096 31.814 31.700 0.030 0.000 0.784 36 G N -0.450 108.382 108.800 0.054 0.000 2.402 36 G HA2 -0.262 3.699 3.960 0.000 0.000 0.216 36 G HA3 -0.262 3.699 3.960 0.000 0.000 0.216 36 G C 1.756 176.730 174.900 0.124 0.000 1.162 36 G CA 0.722 45.868 45.100 0.077 0.000 0.777 36 G HN 0.244 nan 8.290 nan 0.000 0.539 37 Q N 0.763 120.613 119.800 0.084 0.000 2.030 37 Q HA -0.004 4.336 4.340 0.000 0.000 0.204 37 Q C 2.790 178.911 176.000 0.201 0.000 0.986 37 Q CA 2.123 57.989 55.803 0.105 0.000 0.843 37 Q CB -0.749 28.000 28.738 0.019 0.000 0.904 37 Q HN 0.371 nan 8.270 nan 0.000 0.420 38 A N 0.926 123.825 122.820 0.131 0.000 1.869 38 A HA -0.261 4.059 4.320 0.000 0.000 0.218 38 A C 2.091 179.762 177.584 0.146 0.000 1.203 38 A CA 2.273 54.384 52.037 0.123 0.000 0.638 38 A CB -1.438 17.607 19.000 0.076 0.000 0.831 38 A HN 0.695 nan 8.150 nan 0.000 0.450 39 I N -4.033 116.618 120.570 0.135 0.000 2.361 39 I HA -0.189 3.981 4.170 0.000 0.000 0.251 39 I C 2.343 178.552 176.117 0.154 0.000 1.133 39 I CA 1.908 63.279 61.300 0.119 0.000 1.413 39 I CB -0.523 37.532 38.000 0.091 0.000 1.073 39 I HN 0.579 nan 8.210 nan 0.000 0.424 40 W N 1.986 123.314 121.300 0.047 0.000 2.335 40 W HA -0.233 4.427 4.660 0.000 0.000 0.311 40 W C 2.259 178.841 176.519 0.106 0.000 1.213 40 W CA 1.802 59.184 57.345 0.061 0.000 1.274 40 W CB -0.344 29.131 29.460 0.026 0.000 1.148 40 W HN 0.192 nan 8.180 nan 0.000 0.498 41 L N 1.493 122.881 121.223 0.275 0.000 2.012 41 L HA 0.005 4.345 4.340 0.000 0.000 0.210 41 L C 2.494 179.389 176.870 0.041 0.000 1.073 41 L CA 2.694 57.623 54.840 0.149 0.000 0.748 41 L CB -1.584 40.635 42.059 0.268 0.000 0.891 41 L HN 0.146 nan 8.230 nan 0.000 0.431 42 G N -1.327 107.504 108.800 0.052 0.000 2.459 42 G HA2 -0.362 3.598 3.960 0.000 0.000 0.217 42 G HA3 -0.362 3.598 3.960 0.000 0.000 0.217 42 G C 1.455 176.339 174.900 -0.025 0.000 1.183 42 G CA 1.428 46.548 45.100 0.034 0.000 0.776 42 G HN 0.536 nan 8.290 nan 0.000 0.552 43 E N 0.235 120.384 120.200 -0.084 0.000 2.118 43 E HA -0.114 4.236 4.350 0.000 0.000 0.195 43 E C 2.070 178.547 176.600 -0.205 0.000 0.992 43 E CA 1.302 57.623 56.400 -0.132 0.000 0.804 43 E CB -0.636 28.986 29.700 -0.129 0.000 0.741 43 E HN 0.501 nan 8.360 nan 0.000 0.458 44 F N 1.547 121.189 119.950 -0.514 0.000 2.113 44 F HA 0.044 4.571 4.527 0.000 0.000 0.297 44 F C 3.001 178.718 175.800 -0.139 0.000 1.103 44 F CA 2.229 59.927 58.000 -0.504 0.000 1.248 44 F CB -0.576 37.810 39.000 -1.024 0.000 0.999 44 F HN 0.273 nan 8.300 nan 0.000 0.475 45 S N 0.514 116.248 115.700 0.057 0.000 2.387 45 S HA -0.256 4.214 4.470 0.000 0.000 0.230 45 S C 2.118 176.733 174.600 0.025 0.000 1.035 45 S CA 2.511 60.823 58.200 0.186 0.000 1.014 45 S CB -1.171 62.162 63.200 0.222 0.000 0.836 45 S HN 0.483 nan 8.310 nan 0.000 0.466 46 K N 1.217 121.585 120.400 -0.054 0.000 2.097 46 K HA 0.028 4.348 4.320 0.000 0.000 0.205 46 K C 2.147 178.650 176.600 -0.161 0.000 1.050 46 K CA 1.206 57.444 56.287 -0.082 0.000 0.938 46 K CB -0.591 31.867 32.500 -0.070 0.000 0.718 46 K HN 0.682 nan 8.250 nan 0.000 0.442 47 R N -0.456 119.884 120.500 -0.266 0.000 2.189 47 R HA 0.016 4.357 4.340 0.000 0.000 0.218 47 R C 0.005 175.912 176.300 -0.655 0.000 1.074 47 R CA 0.613 56.454 56.100 -0.432 0.000 0.991 47 R CB 0.038 30.055 30.300 -0.472 0.000 0.883 47 R HN 0.559 nan 8.270 nan 0.000 0.457 48 H N 0.699 119.547 119.070 -0.370 0.000 2.658 48 H HA 0.208 4.764 4.556 0.000 0.000 0.337 48 H C -2.393 172.948 175.328 0.022 0.000 1.009 48 H CA -2.434 53.472 56.048 -0.236 0.000 1.231 48 H CB 2.059 31.521 29.762 -0.500 0.000 1.508 48 H HN -0.091 nan 8.280 nan 0.000 0.517 49 P HA -0.042 nan 4.420 nan 0.000 0.263 49 P C 1.213 178.582 177.300 0.116 0.000 1.276 49 P CA -0.029 63.120 63.100 0.082 0.000 0.986 49 P CB 0.149 31.873 31.700 0.040 0.000 1.105 50 I N 4.095 124.670 120.570 0.008 0.000 2.502 50 I HA -0.271 3.899 4.170 0.000 0.000 0.258 50 I C 1.884 177.900 176.117 -0.168 0.000 1.172 50 I CA 1.658 62.763 61.300 -0.325 0.000 1.430 50 I CB -0.550 37.191 38.000 -0.431 0.000 1.086 50 I HN 0.289 nan 8.210 nan 0.000 0.440 51 Q N 0.332 120.096 119.800 -0.060 0.000 2.472 51 Q HA -0.078 4.262 4.340 0.000 0.000 0.208 51 Q C 0.007 176.017 176.000 0.017 0.000 0.958 51 Q CA 0.711 56.500 55.803 -0.024 0.000 0.932 51 Q CB -0.543 28.180 28.738 -0.024 0.000 1.007 51 Q HN 0.553 nan 8.270 nan 0.000 0.508 52 E N 1.931 122.158 120.200 0.046 0.000 2.028 52 E HA 0.181 4.531 4.350 0.000 0.000 0.275 52 E C 0.277 176.948 176.600 0.119 0.000 1.171 52 E CA -0.198 56.252 56.400 0.083 0.000 1.186 52 E CB 0.694 30.458 29.700 0.107 0.000 1.256 52 E HN 0.193 nan 8.360 nan 0.000 0.474 53 S N 2.056 117.804 115.700 0.081 0.000 2.422 53 S HA -0.251 4.220 4.470 0.000 0.000 0.248 53 S C 1.232 175.933 174.600 0.167 0.000 1.069 53 S CA 1.986 60.245 58.200 0.099 0.000 1.214 53 S CB -0.007 63.238 63.200 0.074 0.000 1.122 53 S HN 0.463 nan 8.310 nan 0.000 0.432 54 D N 0.941 121.415 120.400 0.124 0.000 2.084 54 D HA -0.025 4.615 4.640 0.000 0.000 0.194 54 D C 2.053 178.431 176.300 0.129 0.000 0.990 54 D CA 0.561 54.630 54.000 0.114 0.000 0.826 54 D CB -0.567 40.280 40.800 0.079 0.000 0.971 54 D HN 0.177 nan 8.370 nan 0.000 0.453 55 L N 0.120 121.422 121.223 0.131 0.000 2.051 55 L HA -0.251 4.090 4.340 0.000 0.000 0.214 55 L C 2.395 179.362 176.870 0.162 0.000 1.076 55 L CA 1.547 56.468 54.840 0.134 0.000 0.758 55 L CB -0.853 41.290 42.059 0.139 0.000 0.890 55 L HN 0.182 nan 8.230 nan 0.000 0.433 56 Y N 0.507 120.856 120.300 0.081 0.000 2.114 56 Y HA -0.267 4.284 4.550 0.000 0.000 0.284 56 Y C 2.568 178.547 175.900 0.132 0.000 1.143 56 Y CA 1.720 59.883 58.100 0.105 0.000 1.135 56 Y CB -0.213 38.328 38.460 0.135 0.000 0.980 56 Y HN 0.030 nan 8.280 nan 0.000 0.499 57 L N -0.185 121.196 121.223 0.263 0.000 2.056 57 L HA -0.186 4.154 4.340 0.000 0.000 0.207 57 L C 2.317 179.209 176.870 0.038 0.000 1.078 57 L CA 1.697 56.618 54.840 0.134 0.000 0.749 57 L CB -0.599 41.550 42.059 0.151 0.000 0.901 57 L HN 0.224 nan 8.230 nan 0.000 0.433 58 E N 0.369 120.600 120.200 0.052 0.000 2.085 58 E HA -0.234 4.116 4.350 0.000 0.000 0.194 58 E C 2.326 178.930 176.600 0.007 0.000 0.994 58 E CA 1.229 57.646 56.400 0.029 0.000 0.801 58 E CB -0.237 29.489 29.700 0.043 0.000 0.743 58 E HN 0.500 nan 8.360 nan 0.000 0.453 59 A N 1.251 124.063 122.820 -0.014 0.000 1.883 59 A HA -0.220 4.101 4.320 0.000 0.000 0.217 59 A C 2.196 179.773 177.584 -0.011 0.000 1.186 59 A CA 1.388 53.400 52.037 -0.042 0.000 0.624 59 A CB -0.473 18.318 19.000 -0.348 0.000 0.822 59 A HN 0.168 nan 8.150 nan 0.000 0.444 60 M N -1.790 117.745 119.600 -0.109 0.000 2.108 60 M HA -0.222 4.258 4.480 0.000 0.000 0.261 60 M C 2.381 178.572 176.300 -0.182 0.000 1.066 60 M CA 2.061 57.132 55.300 -0.382 0.000 1.107 60 M CB -0.464 31.875 32.600 -0.434 0.000 1.356 60 M HN 0.594 nan 8.290 nan 0.000 0.406 61 M N 0.345 119.888 119.600 -0.094 0.000 2.226 61 M HA -0.291 4.189 4.480 0.000 0.000 0.257 61 M C 1.684 177.954 176.300 -0.050 0.000 1.070 61 M CA 2.012 57.276 55.300 -0.059 0.000 1.087 61 M CB -0.433 32.152 32.600 -0.025 0.000 1.278 61 M HN 0.151 nan 8.290 nan 0.000 0.426 62 L N -0.209 121.004 121.223 -0.017 0.000 2.661 62 L HA -0.200 4.141 4.340 0.000 0.000 0.236 62 L C 1.592 178.471 176.870 0.015 0.000 1.176 62 L CA 1.525 56.371 54.840 0.009 0.000 0.836 62 L CB -0.563 41.521 42.059 0.041 0.000 0.960 62 L HN 0.443 nan 8.230 nan 0.000 0.455 63 E N -2.609 117.582 120.200 -0.014 0.000 2.583 63 E HA 0.145 4.496 4.350 0.000 0.000 0.204 63 E C 0.172 176.662 176.600 -0.184 0.000 0.860 63 E CA -0.005 56.390 56.400 -0.008 0.000 1.473 63 E CB 0.530 30.354 29.700 0.206 0.000 1.469 63 E HN 0.146 nan 8.360 nan 0.000 0.788 64 N N 0.861 119.418 118.700 -0.238 0.000 2.722 64 N HA 0.134 4.874 4.740 0.000 0.000 0.242 64 N C -0.334 175.047 175.510 -0.216 0.000 1.398 64 N CA 0.070 52.917 53.050 -0.339 0.000 0.755 64 N CB 0.652 38.736 38.487 -0.671 0.000 1.268 64 N HN -0.133 nan 8.380 nan 0.000 0.522 65 K N 0.412 120.721 120.400 -0.153 0.000 2.147 65 K HA -0.131 4.189 4.320 0.000 0.000 0.205 65 K C 1.398 177.944 176.600 -0.091 0.000 1.049 65 K CA 1.298 57.524 56.287 -0.102 0.000 0.936 65 K CB 0.266 32.719 32.500 -0.077 0.000 0.722 65 K HN 0.557 nan 8.250 nan 0.000 0.446 66 E N 0.664 120.801 120.200 -0.106 0.000 2.085 66 E HA -0.225 4.125 4.350 0.000 0.000 0.194 66 E C 1.848 178.404 176.600 -0.074 0.000 0.994 66 E CA 0.963 57.312 56.400 -0.085 0.000 0.801 66 E CB -0.020 29.625 29.700 -0.091 0.000 0.743 66 E HN 0.106 nan 8.360 nan 0.000 0.453 67 L N 0.155 121.320 121.223 -0.097 0.000 2.056 67 L HA -0.126 4.214 4.340 0.000 0.000 0.207 67 L C 2.339 179.191 176.870 -0.029 0.000 1.078 67 L CA 1.183 55.986 54.840 -0.061 0.000 0.749 67 L CB -0.456 41.559 42.059 -0.073 0.000 0.901 67 L HN 0.098 nan 8.230 nan 0.000 0.433 68 V N -0.370 119.517 119.914 -0.045 0.000 2.282 68 V HA -0.358 3.762 4.120 0.000 0.000 0.249 68 V C 2.538 178.631 176.094 -0.001 0.000 1.057 68 V CA 2.182 64.473 62.300 -0.015 0.000 1.032 68 V CB -0.588 31.215 31.823 -0.034 0.000 0.645 68 V HN 0.410 nan 8.190 nan 0.000 0.447 69 L N -0.753 120.460 121.223 -0.016 0.000 2.083 69 L HA -0.194 4.146 4.340 0.000 0.000 0.209 69 L C 2.738 179.605 176.870 -0.004 0.000 1.083 69 L CA 1.766 56.600 54.840 -0.009 0.000 0.752 69 L CB -0.538 41.510 42.059 -0.018 0.000 0.899 69 L HN 0.274 nan 8.230 nan 0.000 0.433 70 R N 0.486 120.981 120.500 -0.008 0.000 2.081 70 R HA -0.159 4.181 4.340 0.000 0.000 0.235 70 R C 2.293 178.597 176.300 0.006 0.000 1.131 70 R CA 1.397 57.495 56.100 -0.004 0.000 0.960 70 R CB -0.181 30.113 30.300 -0.010 0.000 0.856 70 R HN 0.250 nan 8.270 nan 0.000 0.436 71 I N 0.828 121.409 120.570 0.018 0.000 2.142 71 I HA -0.333 3.837 4.170 0.000 0.000 0.240 71 I C 2.100 178.233 176.117 0.025 0.000 1.078 71 I CA 1.346 62.664 61.300 0.030 0.000 1.343 71 I CB -0.253 37.788 38.000 0.067 0.000 1.046 71 I HN 0.198 nan 8.210 nan 0.000 0.405 72 L N -0.167 121.073 121.223 0.029 0.000 2.129 72 L HA -0.259 4.082 4.340 0.000 0.000 0.212 72 L C 2.473 179.353 176.870 0.017 0.000 1.087 72 L CA 1.541 56.397 54.840 0.026 0.000 0.757 72 L CB -1.088 40.985 42.059 0.024 0.000 0.896 72 L HN 0.298 nan 8.230 nan 0.000 0.434 73 T N -1.070 113.491 114.554 0.011 0.000 2.852 73 T HA -0.064 4.286 4.350 0.000 0.000 0.256 73 T C 2.016 176.720 174.700 0.007 0.000 1.038 73 T CA 1.020 63.125 62.100 0.008 0.000 1.141 73 T CB -0.037 68.833 68.868 0.003 0.000 0.869 73 T HN 0.032 nan 8.240 nan 0.000 0.439 74 V N 3.021 122.938 119.914 0.004 0.000 2.343 74 V HA -0.216 3.905 4.120 0.000 0.000 0.247 74 V C 2.707 178.801 176.094 -0.001 0.000 1.051 74 V CA 2.058 64.357 62.300 -0.001 0.000 1.036 74 V CB -0.762 31.055 31.823 -0.010 0.000 0.654 74 V HN 0.522 nan 8.190 nan 0.000 0.451 75 R N 0.994 121.495 120.500 0.002 0.000 2.091 75 R HA -0.245 4.096 4.340 0.000 0.000 0.238 75 R C 2.158 178.469 176.300 0.018 0.000 1.136 75 R CA 2.342 58.446 56.100 0.006 0.000 0.959 75 R CB -0.677 29.630 30.300 0.012 0.000 0.856 75 R HN 0.591 nan 8.270 nan 0.000 0.437 76 E N 0.376 120.588 120.200 0.019 0.000 2.150 76 E HA -0.146 4.204 4.350 0.000 0.000 0.193 76 E C 1.364 177.978 176.600 0.022 0.000 0.985 76 E CA 0.862 57.275 56.400 0.022 0.000 0.814 76 E CB 0.065 29.777 29.700 0.019 0.000 0.752 76 E HN 0.448 nan 8.360 nan 0.000 0.466 77 N N 0.741 119.452 118.700 0.019 0.000 2.084 77 N HA -0.155 4.585 4.740 0.000 0.000 0.190 77 N C 2.094 177.622 175.510 0.030 0.000 1.030 77 N CA 0.890 53.953 53.050 0.021 0.000 0.849 77 N CB -0.360 38.136 38.487 0.015 0.000 1.012 77 N HN 0.219 nan 8.380 nan 0.000 0.423 78 L N 1.143 122.382 121.223 0.027 0.000 2.013 78 L HA -0.206 4.134 4.340 0.000 0.000 0.212 78 L C 2.539 179.443 176.870 0.055 0.000 1.073 78 L CA 1.385 56.247 54.840 0.037 0.000 0.753 78 L CB -0.656 41.416 42.059 0.022 0.000 0.890 78 L HN 0.126 nan 8.230 nan 0.000 0.432 79 A N -0.133 122.716 122.820 0.048 0.000 1.903 79 A HA -0.300 4.020 4.320 0.000 0.000 0.219 79 A C 2.164 179.778 177.584 0.049 0.000 1.191 79 A CA 2.296 54.364 52.037 0.052 0.000 0.638 79 A CB -0.579 18.446 19.000 0.041 0.000 0.823 79 A HN 0.466 nan 8.150 nan 0.000 0.451 80 E N -1.237 118.988 120.200 0.041 0.000 2.152 80 E HA -0.007 4.343 4.350 0.000 0.000 0.192 80 E C 1.980 178.615 176.600 0.059 0.000 0.983 80 E CA 0.720 57.140 56.400 0.034 0.000 0.818 80 E CB -0.258 29.458 29.700 0.026 0.000 0.758 80 E HN 0.598 nan 8.360 nan 0.000 0.467 81 G N -0.605 108.247 108.800 0.086 0.000 2.650 81 G HA2 -0.076 3.884 3.960 0.000 0.000 0.214 81 G HA3 -0.076 3.884 3.960 0.000 0.000 0.214 81 G C 1.329 176.369 174.900 0.233 0.000 1.136 81 G CA 0.305 45.489 45.100 0.140 0.000 0.789 81 G HN 0.144 nan 8.290 nan 0.000 0.536 82 V N -0.587 119.438 119.914 0.185 0.000 3.250 82 V HA 0.180 4.300 4.120 0.000 0.000 0.240 82 V C 2.341 178.549 176.094 0.189 0.000 1.275 82 V CA 0.031 62.471 62.300 0.233 0.000 1.206 82 V CB 0.360 32.277 31.823 0.158 0.000 0.976 82 V HN 0.158 nan 8.190 nan 0.000 0.467 83 L N 1.143 122.417 121.223 0.084 0.000 2.012 83 L HA -0.199 4.141 4.340 0.000 0.000 0.210 83 L C 2.469 179.315 176.870 -0.039 0.000 1.073 83 L CA 2.288 57.147 54.840 0.031 0.000 0.748 83 L CB -0.921 41.146 42.059 0.013 0.000 0.891 83 L HN 0.500 nan 8.230 nan 0.000 0.431 84 E N -1.356 118.737 120.200 -0.180 0.000 2.118 84 E HA -0.242 4.108 4.350 0.000 0.000 0.195 84 E C 1.930 178.344 176.600 -0.310 0.000 0.992 84 E CA 1.405 57.614 56.400 -0.318 0.000 0.804 84 E CB -0.475 28.902 29.700 -0.537 0.000 0.741 84 E HN 0.459 nan 8.360 nan 0.000 0.458 85 F N 0.377 120.334 119.950 0.011 0.000 2.771 85 F HA -0.013 4.514 4.527 0.001 0.000 0.299 85 F C 1.603 177.407 175.800 0.007 0.000 1.177 85 F CA -0.108 57.897 58.000 0.009 0.000 1.450 85 F CB 0.076 39.083 39.000 0.012 0.000 1.114 85 F HN 0.013 nan 8.300 nan 0.000 0.587 86 L N 0.506 121.801 121.223 0.121 0.000 2.102 86 L HA 0.062 4.402 4.340 0.000 0.000 0.202 86 L C -0.282 176.615 176.870 0.045 0.000 1.076 86 L CA 1.379 56.269 54.840 0.084 0.000 0.761 86 L CB -2.034 40.061 42.059 0.060 0.000 0.921 86 L HN -0.089 nan 8.230 nan 0.000 0.444 87 P HA -0.184 nan 4.420 nan 0.000 0.215 87 P C 1.500 178.809 177.300 0.016 0.000 1.153 87 P CA 1.115 64.219 63.100 0.007 0.000 0.853 87 P CB 0.241 31.937 31.700 -0.006 0.000 0.788 88 E N -0.472 119.747 120.200 0.033 0.000 2.033 88 E HA -0.206 4.144 4.350 0.000 0.000 0.199 88 E C 2.016 178.639 176.600 0.039 0.000 1.011 88 E CA 1.712 58.137 56.400 0.041 0.000 0.815 88 E CB -0.823 28.920 29.700 0.071 0.000 0.755 88 E HN 0.057 nan 8.360 nan 0.000 0.451 89 M N -0.526 119.108 119.600 0.058 0.000 2.108 89 M HA -0.184 4.296 4.480 0.000 0.000 0.261 89 M C 2.196 178.508 176.300 0.020 0.000 1.066 89 M CA 1.262 56.588 55.300 0.043 0.000 1.107 89 M CB -0.092 32.543 32.600 0.058 0.000 1.356 89 M HN 0.104 nan 8.290 nan 0.000 0.406 90 V N 0.038 119.961 119.914 0.014 0.000 2.323 90 V HA -0.223 3.897 4.120 0.000 0.000 0.244 90 V C 2.226 178.315 176.094 -0.009 0.000 1.041 90 V CA 1.373 63.670 62.300 -0.004 0.000 1.025 90 V CB -0.645 31.169 31.823 -0.014 0.000 0.656 90 V HN 0.396 nan 8.190 nan 0.000 0.451 91 L N 0.433 121.651 121.223 -0.008 0.000 2.046 91 L HA -0.117 4.223 4.340 0.000 0.000 0.208 91 L C 2.655 179.520 176.870 -0.008 0.000 1.077 91 L CA 2.453 57.285 54.840 -0.014 0.000 0.747 91 L CB -0.889 41.161 42.059 -0.014 0.000 0.896 91 L HN 0.382 nan 8.230 nan 0.000 0.432 92 S N -1.018 114.682 115.700 0.000 0.000 2.348 92 S HA -0.286 4.184 4.470 0.000 0.000 0.221 92 S C 1.992 176.591 174.600 -0.003 0.000 1.033 92 S CA 1.714 59.915 58.200 0.001 0.000 1.010 92 S CB -0.372 62.833 63.200 0.007 0.000 0.891 92 S HN 0.682 nan 8.310 nan 0.000 0.442 93 Q N 0.176 119.975 119.800 -0.002 0.000 2.135 93 Q HA -0.041 4.299 4.340 0.000 0.000 0.204 93 Q C 2.240 178.238 176.000 -0.004 0.000 0.981 93 Q CA 1.849 57.649 55.803 -0.005 0.000 0.856 93 Q CB -0.301 28.434 28.738 -0.005 0.000 0.902 93 Q HN 0.623 nan 8.270 nan 0.000 0.425 94 I N 0.629 121.196 120.570 -0.004 0.000 2.142 94 I HA -0.305 3.866 4.170 0.000 0.000 0.240 94 I C 2.153 178.273 176.117 0.005 0.000 1.078 94 I CA 1.219 62.519 61.300 0.000 0.000 1.343 94 I CB -0.278 37.714 38.000 -0.013 0.000 1.046 94 I HN 0.187 nan 8.210 nan 0.000 0.405 95 K N 0.324 120.722 120.400 -0.002 0.000 2.044 95 K HA -0.315 4.005 4.320 0.000 0.000 0.210 95 K C 2.096 178.694 176.600 -0.003 0.000 1.049 95 K CA 2.031 58.317 56.287 -0.002 0.000 0.927 95 K CB -0.331 32.166 32.500 -0.005 0.000 0.713 95 K HN 0.417 nan 8.250 nan 0.000 0.443 96 Q N 0.653 120.448 119.800 -0.009 0.000 2.046 96 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 96 Q C 2.254 178.232 176.000 -0.037 0.000 0.975 96 Q CA 1.920 57.710 55.803 -0.022 0.000 0.836 96 Q CB -0.128 28.596 28.738 -0.024 0.000 0.896 96 Q HN 0.162 nan 8.270 nan 0.000 0.428 97 S N 0.171 115.856 115.700 -0.025 0.000 2.359 97 S HA -0.188 4.282 4.470 0.000 0.000 0.224 97 S C 1.706 176.325 174.600 0.032 0.000 1.035 97 S CA 1.565 59.743 58.200 -0.036 0.000 1.018 97 S CB -0.437 62.794 63.200 0.051 0.000 0.876 97 S HN 0.490 nan 8.310 nan 0.000 0.448 98 N N 1.274 120.018 118.700 0.074 0.000 2.061 98 N HA -0.073 4.667 4.740 0.000 0.000 0.193 98 N C 1.840 177.380 175.510 0.050 0.000 1.030 98 N CA 1.499 54.598 53.050 0.083 0.000 0.856 98 N CB -1.386 37.125 38.487 0.040 0.000 1.023 98 N HN 0.523 nan 8.380 nan 0.000 0.424 99 G N 1.212 110.017 108.800 0.008 0.000 2.545 99 G HA2 -0.316 3.644 3.960 0.000 0.000 0.217 99 G HA3 -0.316 3.644 3.960 0.000 0.000 0.217 99 G C 1.465 176.351 174.900 -0.024 0.000 1.218 99 G CA 1.204 46.300 45.100 -0.008 0.000 0.787 99 G HN 0.327 nan 8.290 nan 0.000 0.571 100 N N 0.443 119.095 118.700 -0.081 0.000 2.104 100 N HA -0.089 4.651 4.740 0.000 0.000 0.190 100 N C 1.901 177.341 175.510 -0.117 0.000 1.024 100 N CA 1.263 54.234 53.050 -0.131 0.000 0.853 100 N CB -0.683 37.669 38.487 -0.224 0.000 1.008 100 N HN 0.412 nan 8.380 nan 0.000 0.424 101 H N 0.625 119.690 119.070 -0.009 0.000 2.353 101 H HA 0.063 4.619 4.556 0.000 0.000 0.300 101 H C 2.123 177.447 175.328 -0.007 0.000 1.090 101 H CA 1.098 57.141 56.048 -0.009 0.000 1.327 101 H CB 0.049 29.805 29.762 -0.010 0.000 1.383 101 H HN 0.226 nan 8.280 nan 0.000 0.508 102 R N 0.427 120.992 120.500 0.108 0.000 2.061 102 R HA -0.044 4.297 4.340 0.000 0.000 0.230 102 R C 2.670 178.992 176.300 0.036 0.000 1.140 102 R CA 0.961 57.096 56.100 0.059 0.000 0.940 102 R CB -0.066 30.257 30.300 0.039 0.000 0.839 102 R HN 0.194 nan 8.270 nan 0.000 0.429 103 R N -0.136 120.376 120.500 0.020 0.000 2.112 103 R HA -0.203 4.137 4.340 0.000 0.000 0.242 103 R C 2.539 178.846 176.300 0.013 0.000 1.137 103 R CA 1.990 58.095 56.100 0.008 0.000 0.944 103 R CB -0.575 29.722 30.300 -0.005 0.000 0.857 103 R HN 0.188 nan 8.270 nan 0.000 0.435 104 S N 0.826 116.536 115.700 0.018 0.000 2.353 104 S HA -0.160 4.311 4.470 0.000 0.000 0.222 104 S C 1.938 176.557 174.600 0.031 0.000 1.035 104 S CA 1.726 59.941 58.200 0.024 0.000 1.025 104 S CB -0.206 63.018 63.200 0.039 0.000 0.902 104 S HN 0.335 nan 8.310 nan 0.000 0.440 105 L N 0.924 122.173 121.223 0.043 0.000 2.095 105 L HA 0.290 4.630 4.340 0.000 0.000 0.204 105 L C 2.116 178.998 176.870 0.020 0.000 1.080 105 L CA 1.546 56.405 54.840 0.031 0.000 0.759 105 L CB -0.947 41.131 42.059 0.033 0.000 0.914 105 L HN 0.357 nan 8.230 nan 0.000 0.439 106 L N -0.237 120.997 121.223 0.019 0.000 2.265 106 L HA -0.134 4.206 4.340 0.000 0.000 0.215 106 L C 2.699 179.575 176.870 0.010 0.000 1.117 106 L CA 1.457 56.305 54.840 0.013 0.000 0.782 106 L CB -0.399 41.667 42.059 0.012 0.000 0.914 106 L HN 0.565 nan 8.230 nan 0.000 0.441 107 E N -0.160 120.046 120.200 0.010 0.000 2.140 107 E HA -0.120 4.230 4.350 0.000 0.000 0.191 107 E C 2.152 178.756 176.600 0.007 0.000 0.973 107 E CA 0.075 56.480 56.400 0.007 0.000 0.829 107 E CB 0.259 29.962 29.700 0.005 0.000 0.781 107 E HN 0.300 nan 8.360 nan 0.000 0.466 108 R N 0.576 121.082 120.500 0.010 0.000 2.170 108 R HA -0.129 4.211 4.340 0.000 0.000 0.242 108 R C 2.428 178.732 176.300 0.007 0.000 1.145 108 R CA 0.625 56.731 56.100 0.009 0.000 0.984 108 R CB -0.478 29.830 30.300 0.013 0.000 0.869 108 R HN 0.299 nan 8.270 nan 0.000 0.455 109 L N 0.292 121.519 121.223 0.007 0.000 2.141 109 L HA -0.158 4.182 4.340 0.000 0.000 0.209 109 L C 2.527 179.399 176.870 0.004 0.000 1.094 109 L CA 1.769 56.611 54.840 0.005 0.000 0.763 109 L CB -0.560 41.502 42.059 0.005 0.000 0.908 109 L HN 0.321 nan 8.230 nan 0.000 0.437 110 T N -3.612 110.945 114.554 0.004 0.000 2.951 110 T HA -0.106 4.244 4.350 0.000 0.000 0.268 110 T C 1.094 175.796 174.700 0.002 0.000 1.073 110 T CA 0.147 62.248 62.100 0.003 0.000 1.134 110 T CB -0.108 68.762 68.868 0.002 0.000 0.884 110 T HN 0.258 nan 8.240 nan 0.000 0.479 111 Q N 0.000 119.802 119.800 0.003 0.000 2.315 111 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 111 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 111 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 111 Q HN 0.000 nan 8.270 nan 0.000 0.481