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_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 0.000 176.221 176.600 -0.631 0.000 1.382 2 E CA 0.000 56.134 56.400 -0.443 0.000 0.976 2 E CB 0.000 29.326 29.700 -0.623 0.000 0.812 3 F N 1.453 121.403 119.950 0.000 0.000 2.831 3 F HA 0.584 5.112 4.527 0.001 0.000 0.355 3 F C 2.005 177.806 175.800 0.001 0.000 1.341 3 F CA 0.018 58.018 58.000 -0.000 0.000 1.201 3 F CB 0.665 39.664 39.000 -0.001 0.000 1.058 3 F HN 0.377 nan 8.300 nan 0.000 0.514 4 K N 1.083 121.551 120.400 0.112 0.000 2.063 4 K HA -0.231 4.090 4.320 0.001 0.000 0.208 4 K C 1.974 178.618 176.600 0.073 0.000 1.048 4 K CA 2.209 58.544 56.287 0.079 0.000 0.928 4 K CB -0.643 31.879 32.500 0.037 0.000 0.713 4 K HN 0.489 nan 8.250 nan 0.000 0.442 5 K N 0.108 120.548 120.400 0.066 0.000 2.283 5 K HA 0.005 4.326 4.320 0.001 0.000 0.202 5 K C 1.735 178.371 176.600 0.060 0.000 1.048 5 K CA 1.440 57.759 56.287 0.053 0.000 0.948 5 K CB -0.045 32.479 32.500 0.040 0.000 0.742 5 K HN 0.125 nan 8.250 nan 0.000 0.458 6 V N 0.623 120.591 119.914 0.090 0.000 2.725 6 V HA 0.030 4.150 4.120 0.001 0.000 0.247 6 V C 2.339 178.462 176.094 0.049 0.000 1.058 6 V CA 1.283 63.624 62.300 0.069 0.000 1.080 6 V CB -0.158 31.715 31.823 0.083 0.000 0.713 6 V HN 0.530 nan 8.190 nan 0.000 0.465 7 A N 0.744 123.606 122.820 0.069 0.000 1.858 7 A HA -0.238 4.082 4.320 0.001 0.000 0.216 7 A C 2.474 180.081 177.584 0.038 0.000 1.190 7 A CA 2.733 54.800 52.037 0.050 0.000 0.617 7 A CB -0.824 18.215 19.000 0.066 0.000 0.827 7 A HN 0.488 nan 8.150 nan 0.000 0.443 8 K N 0.133 120.557 120.400 0.040 0.000 2.020 8 K HA -0.237 4.084 4.320 0.001 0.000 0.212 8 K C 1.796 178.412 176.600 0.027 0.000 1.050 8 K CA 2.090 58.397 56.287 0.033 0.000 0.929 8 K CB -1.128 31.390 32.500 0.031 0.000 0.714 8 K HN 0.766 nan 8.250 nan 0.000 0.443 9 E N -0.412 119.803 120.200 0.025 0.000 2.204 9 E HA -0.082 4.268 4.350 0.001 0.000 0.194 9 E C 2.251 178.859 176.600 0.013 0.000 0.989 9 E CA 1.374 57.785 56.400 0.018 0.000 0.824 9 E CB -0.045 29.664 29.700 0.015 0.000 0.756 9 E HN 0.607 nan 8.360 nan 0.000 0.477 10 T N 0.681 115.242 114.554 0.011 0.000 2.851 10 T HA -0.026 4.325 4.350 0.001 0.000 0.262 10 T C 2.007 176.716 174.700 0.015 0.000 1.043 10 T CA 0.941 63.042 62.100 0.003 0.000 1.140 10 T CB -0.078 68.786 68.868 -0.006 0.000 0.872 10 T HN 0.214 nan 8.240 nan 0.000 0.446 11 A N 1.462 124.295 122.820 0.023 0.000 1.883 11 A HA -0.048 4.273 4.320 0.001 0.000 0.217 11 A C 2.237 179.843 177.584 0.037 0.000 1.186 11 A CA 1.311 53.367 52.037 0.032 0.000 0.624 11 A CB -0.893 18.126 19.000 0.033 0.000 0.822 11 A HN 0.511 nan 8.150 nan 0.000 0.444 12 I N -0.331 120.259 120.570 0.033 0.000 2.248 12 I HA -0.260 3.911 4.170 0.001 0.000 0.248 12 I C 2.508 178.649 176.117 0.040 0.000 1.107 12 I CA 1.810 63.131 61.300 0.035 0.000 1.373 12 I CB -0.473 37.544 38.000 0.029 0.000 1.055 12 I HN 0.279 nan 8.210 nan 0.000 0.418 13 T N 0.693 115.268 114.554 0.034 0.000 2.812 13 T HA -0.098 4.252 4.350 0.001 0.000 0.264 13 T C 1.823 176.572 174.700 0.082 0.000 1.042 13 T CA 0.824 62.947 62.100 0.039 0.000 1.140 13 T CB -0.175 68.696 68.868 0.006 0.000 0.870 13 T HN 0.099 nan 8.240 nan 0.000 0.445 14 L N 1.393 122.660 121.223 0.073 0.000 2.046 14 L HA -0.016 4.324 4.340 0.001 0.000 0.208 14 L C 2.545 179.492 176.870 0.129 0.000 1.077 14 L CA 1.667 56.574 54.840 0.111 0.000 0.747 14 L CB -0.982 41.121 42.059 0.073 0.000 0.896 14 L HN 0.263 nan 8.230 nan 0.000 0.432 15 Q N -1.191 118.660 119.800 0.086 0.000 2.045 15 Q HA -0.221 4.119 4.340 0.001 0.000 0.206 15 Q C 2.151 178.196 176.000 0.075 0.000 0.991 15 Q CA 2.442 58.288 55.803 0.070 0.000 0.851 15 Q CB -0.003 28.767 28.738 0.054 0.000 0.911 15 Q HN 0.531 nan 8.270 nan 0.000 0.418 16 S N -0.382 115.366 115.700 0.079 0.000 2.383 16 S HA -0.151 4.320 4.470 0.001 0.000 0.227 16 S C 1.507 176.167 174.600 0.101 0.000 1.026 16 S CA 0.973 59.211 58.200 0.064 0.000 0.981 16 S CB -0.447 62.780 63.200 0.045 0.000 0.818 16 S HN 0.448 nan 8.310 nan 0.000 0.472 17 Y N 2.451 122.771 120.300 0.034 0.000 2.145 17 Y HA -0.094 4.457 4.550 0.001 0.000 0.286 17 Y C 1.896 177.872 175.900 0.127 0.000 1.145 17 Y CA 1.201 59.350 58.100 0.082 0.000 1.148 17 Y CB -0.555 37.935 38.460 0.049 0.000 0.981 17 Y HN 0.136 nan 8.280 nan 0.000 0.507 18 L N -1.040 120.218 121.223 0.058 0.000 2.079 18 L HA -0.279 4.062 4.340 0.001 0.000 0.210 18 L C 2.281 179.105 176.870 -0.076 0.000 1.081 18 L CA 1.872 56.690 54.840 -0.036 0.000 0.752 18 L CB -0.994 41.083 42.059 0.030 0.000 0.896 18 L HN 0.208 nan 8.230 nan 0.000 0.433 19 T N -1.249 113.288 114.554 -0.028 0.000 2.746 19 T HA -0.266 4.084 4.350 0.001 0.000 0.267 19 T C 1.677 176.324 174.700 -0.089 0.000 1.039 19 T CA 1.595 63.673 62.100 -0.036 0.000 1.142 19 T CB -0.419 68.444 68.868 -0.009 0.000 0.866 19 T HN 0.349 nan 8.240 nan 0.000 0.444 20 Y N 1.983 122.139 120.300 -0.240 0.000 2.128 20 Y HA -0.209 4.341 4.550 0.001 0.000 0.284 20 Y C 2.638 178.365 175.900 -0.288 0.000 1.154 20 Y CA 1.700 59.626 58.100 -0.291 0.000 1.149 20 Y CB -0.589 37.672 38.460 -0.332 0.000 0.976 20 Y HN 0.074 nan 8.280 nan 0.000 0.505 21 Q N 0.390 119.851 119.800 -0.564 0.000 2.119 21 Q HA -0.066 4.275 4.340 0.001 0.000 0.201 21 Q C 2.346 178.127 176.000 -0.365 0.000 0.972 21 Q CA 1.721 57.177 55.803 -0.579 0.000 0.847 21 Q CB -0.593 27.891 28.738 -0.423 0.000 0.903 21 Q HN 0.580 nan 8.270 nan 0.000 0.433 22 A N -0.659 122.016 122.820 -0.242 0.000 1.877 22 A HA -0.147 4.174 4.320 0.001 0.000 0.216 22 A C 2.179 179.678 177.584 -0.141 0.000 1.186 22 A CA 1.693 53.642 52.037 -0.147 0.000 0.620 22 A CB -0.927 18.024 19.000 -0.082 0.000 0.822 22 A HN 0.256 nan 8.150 nan 0.000 0.443 23 V N -0.280 119.543 119.914 -0.151 0.000 2.688 23 V HA -0.252 3.868 4.120 0.001 0.000 0.256 23 V C 2.555 178.556 176.094 -0.155 0.000 1.084 23 V CA 2.284 64.529 62.300 -0.093 0.000 1.103 23 V CB -0.901 30.902 31.823 -0.034 0.000 0.688 23 V HN 0.545 nan 8.190 nan 0.000 0.480 24 R N -0.621 119.700 120.500 -0.298 0.000 2.080 24 R HA 0.075 4.416 4.340 0.001 0.000 0.222 24 R C 2.270 178.472 176.300 -0.163 0.000 1.107 24 R CA 0.806 56.735 56.100 -0.285 0.000 0.980 24 R CB -0.101 29.911 30.300 -0.479 0.000 0.879 24 R HN 0.393 nan 8.270 nan 0.000 0.439 25 L N 0.445 121.579 121.223 -0.149 0.000 2.012 25 L HA -0.212 4.129 4.340 0.001 0.000 0.210 25 L C 2.311 179.146 176.870 -0.058 0.000 1.073 25 L CA 1.622 56.407 54.840 -0.090 0.000 0.748 25 L CB -0.555 41.455 42.059 -0.081 0.000 0.891 25 L HN 0.268 nan 8.230 nan 0.000 0.431 26 I N -0.803 119.736 120.570 -0.051 0.000 2.361 26 I HA -0.262 3.909 4.170 0.001 0.000 0.251 26 I C 2.813 178.930 176.117 -0.001 0.000 1.133 26 I CA 0.984 62.273 61.300 -0.018 0.000 1.413 26 I CB -0.226 37.773 38.000 -0.001 0.000 1.073 26 I HN 0.193 nan 8.210 nan 0.000 0.424 27 S N 0.085 115.778 115.700 -0.012 0.000 2.383 27 S HA -0.196 4.275 4.470 0.001 0.000 0.227 27 S C 2.000 176.602 174.600 0.003 0.000 1.026 27 S CA 1.364 59.569 58.200 0.008 0.000 0.981 27 S CB -0.037 63.159 63.200 -0.006 0.000 0.818 27 S HN 0.428 nan 8.310 nan 0.000 0.472 28 Q N 0.362 120.152 119.800 -0.017 0.000 2.046 28 Q HA -0.134 4.206 4.340 0.001 0.000 0.200 28 Q C 2.447 178.444 176.000 -0.005 0.000 0.975 28 Q CA 1.724 57.519 55.803 -0.013 0.000 0.836 28 Q CB -0.159 28.564 28.738 -0.025 0.000 0.896 28 Q HN 0.598 nan 8.270 nan 0.000 0.428 29 Q N 0.295 120.090 119.800 -0.008 0.000 2.014 29 Q HA -0.201 4.140 4.340 0.001 0.000 0.207 29 Q C 2.170 178.173 176.000 0.006 0.000 0.993 29 Q CA 1.518 57.319 55.803 -0.004 0.000 0.850 29 Q CB -0.261 28.472 28.738 -0.007 0.000 0.916 29 Q HN 0.343 nan 8.270 nan 0.000 0.417 30 L N 0.631 121.863 121.223 0.015 0.000 2.021 30 L HA -0.296 4.045 4.340 0.001 0.000 0.215 30 L C 2.659 179.546 176.870 0.027 0.000 1.074 30 L CA 1.571 56.428 54.840 0.027 0.000 0.760 30 L CB -0.936 41.155 42.059 0.053 0.000 0.889 30 L HN 0.351 nan 8.230 nan 0.000 0.433 31 S N -1.147 114.569 115.700 0.027 0.000 2.419 31 S HA -0.267 4.204 4.470 0.001 0.000 0.235 31 S C 1.757 176.368 174.600 0.017 0.000 1.019 31 S CA 1.675 59.891 58.200 0.025 0.000 0.982 31 S CB -0.274 62.939 63.200 0.021 0.000 0.789 31 S HN 0.575 nan 8.310 nan 0.000 0.490 32 E N 0.961 121.167 120.200 0.011 0.000 2.024 32 E HA -0.061 4.289 4.350 0.001 0.000 0.190 32 E C 2.035 178.639 176.600 0.006 0.000 0.974 32 E CA 1.330 57.734 56.400 0.007 0.000 0.810 32 E CB -0.294 29.408 29.700 0.002 0.000 0.775 32 E HN 0.648 nan 8.360 nan 0.000 0.453 33 T N 1.666 116.223 114.554 0.005 0.000 2.555 33 T HA -0.141 4.209 4.350 0.001 0.000 0.264 33 T C 0.444 175.146 174.700 0.003 0.000 1.083 33 T CA 1.487 63.588 62.100 0.002 0.000 1.179 33 T CB -0.365 68.502 68.868 -0.001 0.000 0.863 33 T HN 0.170 nan 8.240 nan 0.000 0.412 34 N N 1.494 120.199 118.700 0.008 0.000 2.531 34 N HA 0.294 5.034 4.740 0.001 0.000 0.268 34 N C -2.441 173.085 175.510 0.026 0.000 1.023 34 N CA -2.384 50.672 53.050 0.010 0.000 0.896 34 N CB 1.651 40.138 38.487 -0.000 0.000 1.233 34 N HN 0.093 nan 8.380 nan 0.000 0.512 35 P HA -0.200 nan 4.420 nan 0.000 0.216 35 P C 1.538 178.872 177.300 0.056 0.000 1.157 35 P CA 1.760 64.882 63.100 0.038 0.000 0.880 35 P CB 0.061 31.779 31.700 0.029 0.000 0.791 36 G N 0.118 108.946 108.800 0.046 0.000 2.574 36 G HA2 -0.333 3.628 3.960 0.001 0.000 0.220 36 G HA3 -0.333 3.628 3.960 0.001 0.000 0.220 36 G C 1.716 176.680 174.900 0.107 0.000 1.173 36 G CA 1.107 46.242 45.100 0.059 0.000 0.772 36 G HN 0.349 nan 8.290 nan 0.000 0.585 37 Q N -0.119 119.736 119.800 0.092 0.000 2.123 37 Q HA 0.119 4.460 4.340 0.001 0.000 0.199 37 Q C 3.093 179.261 176.000 0.280 0.000 0.966 37 Q CA 0.849 56.753 55.803 0.168 0.000 0.845 37 Q CB -0.209 28.569 28.738 0.068 0.000 0.907 37 Q HN 0.499 nan 8.270 nan 0.000 0.439 38 A N 0.992 123.912 122.820 0.166 0.000 1.865 38 A HA -0.231 4.089 4.320 0.001 0.000 0.217 38 A C 1.984 179.651 177.584 0.139 0.000 1.191 38 A CA 1.447 53.566 52.037 0.137 0.000 0.623 38 A CB -0.682 18.367 19.000 0.081 0.000 0.826 38 A HN 0.273 nan 8.150 nan 0.000 0.444 39 I N -2.006 118.644 120.570 0.133 0.000 2.118 39 I HA -0.291 3.879 4.170 0.001 0.000 0.241 39 I C 2.271 178.483 176.117 0.158 0.000 1.070 39 I CA 1.995 63.367 61.300 0.120 0.000 1.327 39 I CB -0.530 37.536 38.000 0.109 0.000 1.034 39 I HN 0.737 nan 8.210 nan 0.000 0.405 40 W N 0.829 122.156 121.300 0.046 0.000 2.335 40 W HA -0.288 4.372 4.660 0.001 0.000 0.311 40 W C 2.314 178.896 176.519 0.105 0.000 1.213 40 W CA 1.655 59.038 57.345 0.063 0.000 1.274 40 W CB -0.522 28.956 29.460 0.031 0.000 1.148 40 W HN 0.166 nan 8.180 nan 0.000 0.498 41 L N 1.676 122.901 121.223 0.003 0.000 2.131 41 L HA 0.100 4.441 4.340 0.001 0.000 0.210 41 L C 2.360 179.134 176.870 -0.161 0.000 1.092 41 L CA 2.534 57.177 54.840 -0.330 0.000 0.759 41 L CB -1.444 40.653 42.059 0.065 0.000 0.903 41 L HN 0.139 nan 8.230 nan 0.000 0.435 42 G N -0.122 108.651 108.800 -0.045 0.000 2.511 42 G HA2 -0.378 3.582 3.960 0.001 0.000 0.216 42 G HA3 -0.378 3.582 3.960 0.001 0.000 0.216 42 G C 1.353 176.231 174.900 -0.038 0.000 1.218 42 G CA 0.932 46.028 45.100 -0.007 0.000 0.788 42 G HN 0.605 nan 8.290 nan 0.000 0.560 43 E N -0.304 119.852 120.200 -0.073 0.000 2.347 43 E HA -0.005 4.346 4.350 0.001 0.000 0.196 43 E C 1.910 178.429 176.600 -0.135 0.000 1.008 43 E CA 0.489 56.842 56.400 -0.079 0.000 0.852 43 E CB -0.499 29.175 29.700 -0.042 0.000 0.783 43 E HN 0.399 nan 8.360 nan 0.000 0.505 44 F N 0.977 120.680 119.950 -0.412 0.000 2.186 44 F HA -0.064 4.464 4.527 0.001 0.000 0.299 44 F C 1.898 177.617 175.800 -0.134 0.000 1.090 44 F CA 1.580 59.324 58.000 -0.426 0.000 1.307 44 F CB -0.203 38.232 39.000 -0.941 0.000 1.019 44 F HN 0.011 nan 8.300 nan 0.000 0.489 45 S N -0.074 115.648 115.700 0.036 0.000 2.453 45 S HA -0.118 4.352 4.470 0.001 0.000 0.231 45 S C 1.753 176.357 174.600 0.006 0.000 1.005 45 S CA 0.911 59.206 58.200 0.158 0.000 0.949 45 S CB -0.188 63.151 63.200 0.232 0.000 0.774 45 S HN 0.319 nan 8.310 nan 0.000 0.510 46 K N 1.288 121.651 120.400 -0.063 0.000 2.097 46 K HA 0.053 4.374 4.320 0.001 0.000 0.205 46 K C 2.171 178.666 176.600 -0.174 0.000 1.050 46 K CA 0.883 57.115 56.287 -0.091 0.000 0.938 46 K CB 0.009 32.465 32.500 -0.075 0.000 0.718 46 K HN 0.266 nan 8.250 nan 0.000 0.442 47 R N -0.630 119.693 120.500 -0.295 0.000 2.200 47 R HA 0.059 4.400 4.340 0.001 0.000 0.208 47 R C 0.034 175.874 176.300 -0.767 0.000 1.033 47 R CA 0.628 56.438 56.100 -0.483 0.000 1.000 47 R CB 0.029 30.017 30.300 -0.520 0.000 0.906 47 R HN 0.235 nan 8.270 nan 0.000 0.462 48 H N 0.298 119.133 119.070 -0.392 0.000 2.744 48 H HA 0.277 4.834 4.556 0.001 0.000 0.339 48 H C -2.587 172.756 175.328 0.024 0.000 1.004 48 H CA -2.278 53.623 56.048 -0.245 0.000 1.257 48 H CB 1.786 31.244 29.762 -0.507 0.000 1.552 48 H HN -0.141 nan 8.280 nan 0.000 0.522 49 P HA 0.004 nan 4.420 nan 0.000 0.275 49 P C 0.790 178.128 177.300 0.063 0.000 1.276 49 P CA -0.233 62.906 63.100 0.066 0.000 0.782 49 P CB 0.543 32.254 31.700 0.019 0.000 0.851 50 I N 3.826 124.339 120.570 -0.094 0.000 2.399 50 I HA -0.275 3.896 4.170 0.001 0.000 0.254 50 I C 2.077 178.096 176.117 -0.164 0.000 1.146 50 I CA 1.741 62.820 61.300 -0.369 0.000 1.412 50 I CB -0.447 37.329 38.000 -0.373 0.000 1.076 50 I HN 0.374 nan 8.210 nan 0.000 0.432 51 Q N 0.746 120.493 119.800 -0.088 0.000 2.170 51 Q HA -0.168 4.173 4.340 0.001 0.000 0.203 51 Q C 0.475 176.473 176.000 -0.004 0.000 0.976 51 Q CA 1.315 57.090 55.803 -0.046 0.000 0.858 51 Q CB -0.023 28.686 28.738 -0.047 0.000 0.907 51 Q HN 0.590 nan 8.270 nan 0.000 0.433 52 E N 0.257 120.470 120.200 0.022 0.000 2.026 52 E HA 0.043 4.394 4.350 0.001 0.000 0.253 52 E C 0.488 177.143 176.600 0.093 0.000 1.056 52 E CA 0.052 56.485 56.400 0.055 0.000 0.927 52 E CB 0.901 30.640 29.700 0.065 0.000 1.172 52 E HN 0.358 nan 8.360 nan 0.000 0.445 53 S N 2.034 117.777 115.700 0.072 0.000 2.371 53 S HA -0.157 4.314 4.470 0.001 0.000 0.224 53 S C 1.281 175.982 174.600 0.169 0.000 1.029 53 S CA 0.740 58.998 58.200 0.097 0.000 0.978 53 S CB 0.056 63.282 63.200 0.043 0.000 0.833 53 S HN 0.298 nan 8.310 nan 0.000 0.466 54 D N 1.923 122.393 120.400 0.118 0.000 2.104 54 D HA -0.028 4.613 4.640 0.001 0.000 0.194 54 D C 1.864 178.237 176.300 0.121 0.000 0.994 54 D CA 0.839 54.903 54.000 0.108 0.000 0.830 54 D CB -0.582 40.262 40.800 0.074 0.000 0.959 54 D HN 0.263 nan 8.370 nan 0.000 0.452 55 L N -0.030 121.267 121.223 0.123 0.000 2.079 55 L HA -0.186 4.155 4.340 0.001 0.000 0.210 55 L C 2.266 179.222 176.870 0.143 0.000 1.081 55 L CA 1.269 56.179 54.840 0.118 0.000 0.752 55 L CB -0.821 41.310 42.059 0.120 0.000 0.896 55 L HN 0.123 nan 8.230 nan 0.000 0.433 56 Y N -0.509 119.832 120.300 0.067 0.000 2.114 56 Y HA -0.264 4.287 4.550 0.001 0.000 0.284 56 Y C 2.324 178.307 175.900 0.138 0.000 1.143 56 Y CA 1.697 59.861 58.100 0.108 0.000 1.135 56 Y CB -0.165 38.384 38.460 0.149 0.000 0.980 56 Y HN 0.065 nan 8.280 nan 0.000 0.499 57 L N -0.064 121.317 121.223 0.264 0.000 2.046 57 L HA -0.211 4.130 4.340 0.001 0.000 0.208 57 L C 2.378 179.261 176.870 0.021 0.000 1.077 57 L CA 1.727 56.641 54.840 0.124 0.000 0.747 57 L CB -0.567 41.580 42.059 0.145 0.000 0.896 57 L HN 0.279 nan 8.230 nan 0.000 0.432 58 E N 0.133 120.356 120.200 0.038 0.000 2.085 58 E HA -0.239 4.112 4.350 0.001 0.000 0.194 58 E C 2.286 178.875 176.600 -0.018 0.000 0.994 58 E CA 1.246 57.653 56.400 0.012 0.000 0.801 58 E CB -0.190 29.526 29.700 0.028 0.000 0.743 58 E HN 0.500 nan 8.360 nan 0.000 0.453 59 A N 0.820 123.603 122.820 -0.061 0.000 1.972 59 A HA -0.174 4.147 4.320 0.001 0.000 0.219 59 A C 2.072 179.656 177.584 -0.000 0.000 1.169 59 A CA 1.239 53.207 52.037 -0.114 0.000 0.635 59 A CB -0.401 18.223 19.000 -0.626 0.000 0.810 59 A HN 0.239 nan 8.150 nan 0.000 0.446 60 M N -1.400 118.148 119.600 -0.088 0.000 2.200 60 M HA -0.051 4.429 4.480 0.001 0.000 0.265 60 M C 2.109 178.325 176.300 -0.139 0.000 1.066 60 M CA 1.477 56.574 55.300 -0.339 0.000 1.127 60 M CB -0.205 32.054 32.600 -0.569 0.000 1.379 60 M HN 0.436 nan 8.290 nan 0.000 0.420 61 M N 0.035 119.588 119.600 -0.079 0.000 2.192 61 M HA -0.261 4.219 4.480 0.001 0.000 0.259 61 M C 1.303 177.584 176.300 -0.031 0.000 1.071 61 M CA 1.359 56.630 55.300 -0.047 0.000 1.082 61 M CB -0.339 32.247 32.600 -0.024 0.000 1.373 61 M HN 0.250 nan 8.290 nan 0.000 0.408 62 L N -0.582 120.639 121.223 -0.003 0.000 2.551 62 L HA -0.080 4.261 4.340 0.001 0.000 0.228 62 L C 1.659 178.540 176.870 0.019 0.000 1.153 62 L CA 1.556 56.408 54.840 0.019 0.000 0.851 62 L CB -0.658 41.434 42.059 0.055 0.000 0.959 62 L HN 0.318 nan 8.230 nan 0.000 0.451 63 E N -2.007 118.191 120.200 -0.002 0.000 2.441 63 E HA 0.152 4.503 4.350 0.001 0.000 0.207 63 E C 0.188 176.664 176.600 -0.207 0.000 0.803 63 E CA -0.001 56.383 56.400 -0.026 0.000 1.240 63 E CB 0.621 30.439 29.700 0.197 0.000 1.233 63 E HN 0.122 nan 8.360 nan 0.000 0.590 64 N N 0.846 119.421 118.700 -0.208 0.000 2.732 64 N HA 0.098 4.839 4.740 0.001 0.000 0.247 64 N C -0.227 175.187 175.510 -0.161 0.000 1.305 64 N CA 0.063 52.939 53.050 -0.291 0.000 0.762 64 N CB 0.699 38.843 38.487 -0.571 0.000 1.361 64 N HN -0.092 nan 8.380 nan 0.000 0.545 65 K N 0.717 121.043 120.400 -0.123 0.000 2.148 65 K HA -0.109 4.211 4.320 0.001 0.000 0.204 65 K C 1.252 177.810 176.600 -0.071 0.000 1.050 65 K CA 0.859 57.098 56.287 -0.080 0.000 0.942 65 K CB 0.417 32.879 32.500 -0.063 0.000 0.724 65 K HN 0.545 nan 8.250 nan 0.000 0.446 66 E N 1.585 121.733 120.200 -0.087 0.000 2.058 66 E HA -0.205 4.146 4.350 0.001 0.000 0.194 66 E C 2.038 178.606 176.600 -0.054 0.000 0.997 66 E CA 0.931 57.290 56.400 -0.069 0.000 0.801 66 E CB 0.001 29.654 29.700 -0.079 0.000 0.746 66 E HN 0.220 nan 8.360 nan 0.000 0.450 67 L N 0.316 121.500 121.223 -0.064 0.000 2.017 67 L HA -0.178 4.163 4.340 0.001 0.000 0.208 67 L C 2.502 179.368 176.870 -0.008 0.000 1.073 67 L CA 1.113 55.939 54.840 -0.024 0.000 0.745 67 L CB -0.292 41.769 42.059 0.003 0.000 0.894 67 L HN 0.168 nan 8.230 nan 0.000 0.432 68 V N 0.454 120.353 119.914 -0.025 0.000 2.277 68 V HA -0.393 3.728 4.120 0.001 0.000 0.253 68 V C 2.470 178.566 176.094 0.004 0.000 1.067 68 V CA 2.152 64.446 62.300 -0.009 0.000 1.047 68 V CB -0.535 31.272 31.823 -0.026 0.000 0.649 68 V HN 0.409 nan 8.190 nan 0.000 0.447 69 L N -0.911 120.306 121.223 -0.010 0.000 2.046 69 L HA -0.186 4.155 4.340 0.001 0.000 0.208 69 L C 2.763 179.632 176.870 -0.002 0.000 1.077 69 L CA 1.825 56.661 54.840 -0.006 0.000 0.747 69 L CB -0.499 41.552 42.059 -0.014 0.000 0.896 69 L HN 0.246 nan 8.230 nan 0.000 0.432 70 R N 0.390 120.888 120.500 -0.004 0.000 2.081 70 R HA -0.168 4.173 4.340 0.001 0.000 0.235 70 R C 2.287 178.589 176.300 0.005 0.000 1.131 70 R CA 1.414 57.512 56.100 -0.003 0.000 0.960 70 R CB -0.213 30.084 30.300 -0.004 0.000 0.856 70 R HN 0.278 nan 8.270 nan 0.000 0.436 71 I N 0.816 121.396 120.570 0.018 0.000 2.163 71 I HA -0.350 3.821 4.170 0.001 0.000 0.243 71 I C 2.105 178.234 176.117 0.020 0.000 1.085 71 I CA 1.396 62.712 61.300 0.027 0.000 1.347 71 I CB -0.289 37.750 38.000 0.066 0.000 1.044 71 I HN 0.230 nan 8.210 nan 0.000 0.408 72 L N -0.160 121.077 121.223 0.023 0.000 2.079 72 L HA -0.232 4.109 4.340 0.001 0.000 0.210 72 L C 2.553 179.428 176.870 0.010 0.000 1.081 72 L CA 1.558 56.410 54.840 0.020 0.000 0.752 72 L CB -1.150 40.921 42.059 0.019 0.000 0.896 72 L HN 0.296 nan 8.230 nan 0.000 0.433 73 T N -0.631 113.925 114.554 0.004 0.000 2.732 73 T HA -0.095 4.256 4.350 0.001 0.000 0.261 73 T C 2.052 176.749 174.700 -0.006 0.000 1.040 73 T CA 1.165 63.265 62.100 -0.001 0.000 1.145 73 T CB -0.158 68.707 68.868 -0.004 0.000 0.866 73 T HN 0.042 nan 8.240 nan 0.000 0.427 74 V N 2.990 122.898 119.914 -0.010 0.000 2.332 74 V HA -0.213 3.908 4.120 0.001 0.000 0.248 74 V C 2.766 178.846 176.094 -0.023 0.000 1.055 74 V CA 1.955 64.243 62.300 -0.020 0.000 1.038 74 V CB -0.794 31.013 31.823 -0.027 0.000 0.651 74 V HN 0.485 nan 8.190 nan 0.000 0.450 75 R N 1.019 121.509 120.500 -0.017 0.000 2.081 75 R HA -0.249 4.091 4.340 0.001 0.000 0.235 75 R C 2.164 178.461 176.300 -0.006 0.000 1.131 75 R CA 2.381 58.471 56.100 -0.016 0.000 0.960 75 R CB -0.577 29.720 30.300 -0.004 0.000 0.856 75 R HN 0.644 nan 8.270 nan 0.000 0.436 76 E N 0.395 120.595 120.200 0.001 0.000 2.153 76 E HA -0.167 4.183 4.350 0.001 0.000 0.194 76 E C 1.461 178.061 176.600 -0.001 0.000 0.988 76 E CA 1.237 57.640 56.400 0.005 0.000 0.811 76 E CB 0.067 29.771 29.700 0.008 0.000 0.746 76 E HN 0.420 nan 8.360 nan 0.000 0.466 77 N N 0.508 119.203 118.700 -0.009 0.000 2.062 77 N HA -0.152 4.588 4.740 0.001 0.000 0.191 77 N C 1.799 177.296 175.510 -0.022 0.000 1.042 77 N CA 0.771 53.812 53.050 -0.014 0.000 0.845 77 N CB -0.552 37.924 38.487 -0.019 0.000 1.024 77 N HN 0.121 nan 8.380 nan 0.000 0.424 78 L N 1.588 122.793 121.223 -0.030 0.000 2.034 78 L HA -0.217 4.123 4.340 0.001 0.000 0.217 78 L C 2.326 179.183 176.870 -0.022 0.000 1.077 78 L CA 1.670 56.488 54.840 -0.037 0.000 0.769 78 L CB -1.294 40.738 42.059 -0.045 0.000 0.890 78 L HN 0.169 nan 8.230 nan 0.000 0.435 79 A N -1.072 121.745 122.820 -0.004 0.000 1.892 79 A HA -0.232 4.089 4.320 0.001 0.000 0.218 79 A C 2.175 179.768 177.584 0.015 0.000 1.188 79 A CA 1.844 53.889 52.037 0.015 0.000 0.631 79 A CB -0.507 18.506 19.000 0.022 0.000 0.822 79 A HN 0.512 nan 8.150 nan 0.000 0.447 80 E N -0.734 119.471 120.200 0.008 0.000 2.058 80 E HA -0.162 4.189 4.350 0.001 0.000 0.194 80 E C 2.184 178.786 176.600 0.003 0.000 0.997 80 E CA 1.281 57.691 56.400 0.016 0.000 0.801 80 E CB -0.669 29.037 29.700 0.010 0.000 0.746 80 E HN 0.609 nan 8.360 nan 0.000 0.450 81 G N 0.551 109.326 108.800 -0.042 0.000 2.443 81 G HA2 -0.122 3.839 3.960 0.001 0.000 0.219 81 G HA3 -0.122 3.839 3.960 0.001 0.000 0.219 81 G C 1.669 176.438 174.900 -0.218 0.000 1.131 81 G CA 0.745 45.774 45.100 -0.118 0.000 0.775 81 G HN 0.165 nan 8.290 nan 0.000 0.547 82 V N -0.208 119.638 119.914 -0.113 0.000 3.013 82 V HA 0.197 4.318 4.120 0.001 0.000 0.238 82 V C 2.636 178.761 176.094 0.053 0.000 1.161 82 V CA 0.133 62.369 62.300 -0.107 0.000 1.170 82 V CB -0.070 31.721 31.823 -0.054 0.000 0.917 82 V HN 0.244 nan 8.190 nan 0.000 0.478 83 L N 1.085 122.356 121.223 0.080 0.000 1.997 83 L HA -0.272 4.069 4.340 0.001 0.000 0.216 83 L C 2.691 179.664 176.870 0.171 0.000 1.074 83 L CA 2.610 57.516 54.840 0.111 0.000 0.763 83 L CB -0.656 41.452 42.059 0.083 0.000 0.890 83 L HN 0.571 nan 8.230 nan 0.000 0.434 84 E N -0.182 120.162 120.200 0.240 0.000 2.338 84 E HA -0.225 4.125 4.350 0.001 0.000 0.197 84 E C 1.848 178.574 176.600 0.210 0.000 1.007 84 E CA 1.144 57.669 56.400 0.209 0.000 0.849 84 E CB -0.121 29.685 29.700 0.178 0.000 0.774 84 E HN 0.446 nan 8.360 nan 0.000 0.506 85 F N 0.840 120.798 119.950 0.014 0.000 2.664 85 F HA 0.179 4.706 4.527 0.000 0.000 0.296 85 F C 2.021 177.827 175.800 0.010 0.000 1.125 85 F CA 0.303 58.310 58.000 0.012 0.000 1.444 85 F CB -0.080 38.928 39.000 0.014 0.000 1.114 85 F HN -0.026 nan 8.300 nan 0.000 0.576 86 L N 0.111 121.448 121.223 0.190 0.000 2.072 86 L HA -0.085 4.255 4.340 0.001 0.000 0.205 86 L C -0.406 176.500 176.870 0.060 0.000 1.079 86 L CA 1.003 55.910 54.840 0.112 0.000 0.752 86 L CB -1.971 40.141 42.059 0.087 0.000 0.906 86 L HN -0.000 nan 8.230 nan 0.000 0.436 87 P HA -0.127 nan 4.420 nan 0.000 0.225 87 P C 1.384 178.686 177.300 0.003 0.000 1.148 87 P CA 1.749 64.858 63.100 0.014 0.000 0.779 87 P CB 0.041 31.746 31.700 0.008 0.000 0.780 88 E N -0.763 119.438 120.200 0.002 0.000 2.122 88 E HA -0.029 4.321 4.350 0.001 0.000 0.190 88 E C 1.866 178.471 176.600 0.009 0.000 0.977 88 E CA 0.925 57.320 56.400 -0.009 0.000 0.820 88 E CB -1.169 28.509 29.700 -0.035 0.000 0.770 88 E HN 0.180 nan 8.360 nan 0.000 0.462 89 M N -0.074 119.546 119.600 0.033 0.000 2.064 89 M HA -0.097 4.383 4.480 0.001 0.000 0.260 89 M C 2.500 178.813 176.300 0.022 0.000 1.073 89 M CA 1.498 56.823 55.300 0.041 0.000 1.124 89 M CB 0.015 32.659 32.600 0.074 0.000 1.326 89 M HN 0.307 nan 8.290 nan 0.000 0.410 90 V N 0.409 120.333 119.914 0.016 0.000 2.343 90 V HA -0.271 3.850 4.120 0.001 0.000 0.247 90 V C 2.237 178.327 176.094 -0.007 0.000 1.051 90 V CA 1.550 63.850 62.300 0.000 0.000 1.036 90 V CB -0.776 31.042 31.823 -0.009 0.000 0.654 90 V HN 0.454 nan 8.190 nan 0.000 0.451 91 L N 1.022 122.239 121.223 -0.009 0.000 1.944 91 L HA -0.237 4.104 4.340 0.001 0.000 0.218 91 L C 2.825 179.690 176.870 -0.009 0.000 1.075 91 L CA 2.712 57.543 54.840 -0.014 0.000 0.767 91 L CB -0.781 41.269 42.059 -0.014 0.000 0.890 91 L HN 0.488 nan 8.230 nan 0.000 0.434 92 S N -1.645 114.052 115.700 -0.004 0.000 2.419 92 S HA -0.279 4.191 4.470 0.001 0.000 0.235 92 S C 1.922 176.521 174.600 -0.001 0.000 1.019 92 S CA 1.630 59.828 58.200 -0.003 0.000 0.982 92 S CB -0.482 62.718 63.200 -0.000 0.000 0.789 92 S HN 0.667 nan 8.310 nan 0.000 0.490 93 Q N 0.249 120.050 119.800 0.001 0.000 2.083 93 Q HA 0.152 4.493 4.340 0.001 0.000 0.198 93 Q C 2.230 178.231 176.000 0.002 0.000 0.969 93 Q CA 1.619 57.423 55.803 0.001 0.000 0.838 93 Q CB -0.232 28.508 28.738 0.003 0.000 0.900 93 Q HN 0.620 nan 8.270 nan 0.000 0.436 94 I N 0.636 121.206 120.570 -0.001 0.000 2.179 94 I HA -0.324 3.847 4.170 0.001 0.000 0.242 94 I C 2.161 178.284 176.117 0.010 0.000 1.088 94 I CA 1.257 62.560 61.300 0.004 0.000 1.357 94 I CB -0.196 37.798 38.000 -0.011 0.000 1.051 94 I HN 0.171 nan 8.210 nan 0.000 0.409 95 K N 0.341 120.741 120.400 0.001 0.000 2.001 95 K HA -0.319 4.002 4.320 0.001 0.000 0.214 95 K C 2.108 178.710 176.600 0.002 0.000 1.050 95 K CA 2.186 58.474 56.287 0.001 0.000 0.934 95 K CB -0.357 32.141 32.500 -0.003 0.000 0.718 95 K HN 0.310 nan 8.250 nan 0.000 0.443 96 Q N 0.697 120.494 119.800 -0.004 0.000 2.029 96 Q HA -0.251 4.090 4.340 0.001 0.000 0.209 96 Q C 2.215 178.203 176.000 -0.020 0.000 0.999 96 Q CA 2.543 58.338 55.803 -0.013 0.000 0.857 96 Q CB -0.361 28.368 28.738 -0.016 0.000 0.926 96 Q HN 0.186 nan 8.270 nan 0.000 0.415 97 S N -0.049 115.645 115.700 -0.009 0.000 2.365 97 S HA -0.208 4.263 4.470 0.001 0.000 0.225 97 S C 1.711 176.343 174.600 0.052 0.000 1.039 97 S CA 1.561 59.755 58.200 -0.010 0.000 1.033 97 S CB -0.479 62.758 63.200 0.061 0.000 0.887 97 S HN 0.505 nan 8.310 nan 0.000 0.447 98 N N 1.142 119.891 118.700 0.082 0.000 2.036 98 N HA -0.087 4.654 4.740 0.001 0.000 0.195 98 N C 1.879 177.426 175.510 0.063 0.000 1.037 98 N CA 1.485 54.591 53.050 0.093 0.000 0.855 98 N CB -1.395 37.119 38.487 0.045 0.000 1.033 98 N HN 0.514 nan 8.380 nan 0.000 0.423 99 G N 1.454 110.266 108.800 0.020 0.000 2.553 99 G HA2 -0.309 3.651 3.960 0.001 0.000 0.218 99 G HA3 -0.309 3.651 3.960 0.001 0.000 0.218 99 G C 1.473 176.366 174.900 -0.012 0.000 1.195 99 G CA 1.148 46.250 45.100 0.003 0.000 0.779 99 G HN 0.333 nan 8.290 nan 0.000 0.577 100 N N 0.221 118.884 118.700 -0.061 0.000 2.244 100 N HA -0.058 4.683 4.740 0.001 0.000 0.183 100 N C 1.871 177.309 175.510 -0.120 0.000 1.016 100 N CA 0.995 53.975 53.050 -0.117 0.000 0.866 100 N CB -0.544 37.826 38.487 -0.195 0.000 0.980 100 N HN 0.418 nan 8.380 nan 0.000 0.430 101 H N 0.856 119.921 119.070 -0.008 0.000 2.357 101 H HA 0.113 4.669 4.556 0.001 0.000 0.301 101 H C 2.053 177.377 175.328 -0.007 0.000 1.082 101 H CA 0.947 56.990 56.048 -0.008 0.000 1.342 101 H CB 0.140 29.896 29.762 -0.010 0.000 1.389 101 H HN 0.196 nan 8.280 nan 0.000 0.511 102 R N 0.614 121.181 120.500 0.112 0.000 2.088 102 R HA -0.108 4.233 4.340 0.001 0.000 0.232 102 R C 2.633 178.954 176.300 0.035 0.000 1.136 102 R CA 1.298 57.433 56.100 0.059 0.000 0.926 102 R CB -0.168 30.156 30.300 0.040 0.000 0.837 102 R HN 0.197 nan 8.270 nan 0.000 0.429 103 R N -0.251 120.260 120.500 0.019 0.000 2.133 103 R HA -0.209 4.132 4.340 0.001 0.000 0.245 103 R C 2.571 178.877 176.300 0.010 0.000 1.137 103 R CA 2.073 58.177 56.100 0.007 0.000 0.947 103 R CB -0.556 29.740 30.300 -0.006 0.000 0.865 103 R HN 0.166 nan 8.270 nan 0.000 0.437 104 S N 0.433 116.141 115.700 0.013 0.000 2.382 104 S HA -0.087 4.384 4.470 0.001 0.000 0.228 104 S C 1.836 176.454 174.600 0.030 0.000 1.027 104 S CA 1.025 59.235 58.200 0.018 0.000 0.991 104 S CB -0.123 63.088 63.200 0.019 0.000 0.823 104 S HN 0.331 nan 8.310 nan 0.000 0.469 105 L N 0.906 122.154 121.223 0.043 0.000 2.027 105 L HA 0.026 4.367 4.340 0.001 0.000 0.206 105 L C 2.177 179.059 176.870 0.020 0.000 1.074 105 L CA 1.387 56.248 54.840 0.034 0.000 0.745 105 L CB -0.310 41.771 42.059 0.036 0.000 0.898 105 L HN 0.344 nan 8.230 nan 0.000 0.433 106 L N 0.165 121.399 121.223 0.018 0.000 2.083 106 L HA -0.197 4.143 4.340 0.001 0.000 0.209 106 L C 3.061 179.936 176.870 0.009 0.000 1.083 106 L CA 1.599 56.446 54.840 0.012 0.000 0.752 106 L CB -1.225 40.840 42.059 0.010 0.000 0.899 106 L HN 0.458 nan 8.230 nan 0.000 0.433 107 E N 0.584 120.789 120.200 0.009 0.000 2.268 107 E HA -0.233 4.117 4.350 0.001 0.000 0.195 107 E C 2.192 178.796 176.600 0.006 0.000 0.995 107 E CA 1.157 57.560 56.400 0.006 0.000 0.836 107 E CB -0.567 29.135 29.700 0.004 0.000 0.763 107 E HN 0.494 nan 8.360 nan 0.000 0.491 108 R N -0.585 119.920 120.500 0.009 0.000 2.093 108 R HA 0.130 4.471 4.340 0.001 0.000 0.224 108 R C 2.384 178.688 176.300 0.006 0.000 1.101 108 R CA 0.764 56.869 56.100 0.008 0.000 0.979 108 R CB -0.345 29.961 30.300 0.011 0.000 0.877 108 R HN 0.421 nan 8.270 nan 0.000 0.441 109 L N 0.114 121.340 121.223 0.006 0.000 2.081 109 L HA -0.227 4.114 4.340 0.001 0.000 0.212 109 L C 2.462 179.335 176.870 0.004 0.000 1.080 109 L CA 1.841 56.684 54.840 0.005 0.000 0.754 109 L CB -0.554 41.508 42.059 0.005 0.000 0.893 109 L HN 0.365 nan 8.230 nan 0.000 0.433 110 T N -1.259 113.297 114.554 0.004 0.000 2.613 110 T HA -0.069 4.282 4.350 0.001 0.000 0.248 110 T C 1.222 175.924 174.700 0.002 0.000 1.107 110 T CA 1.214 63.315 62.100 0.003 0.000 1.238 110 T CB -0.146 68.723 68.868 0.002 0.000 0.899 110 T HN 0.367 nan 8.240 nan 0.000 0.400 111 Q N 0.000 119.802 119.800 0.003 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