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 2arp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLEcDGXXNI ccKKQFFVSF KDIGWNDWII APSGYHANYc EGEcPXXXXX DATA SEQUENCE XXXXSLSFHS TVINHYRMRG HSPFANLKSC cVPTKLRPMS MLYYDDGQNI DATA SEQUENCE IKKDIQNMIV EEcGcS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.893 174.900 -0.012 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 L N 0.360 121.575 121.223 -0.014 0.000 1.938 2 L HA 0.176 4.515 4.340 -0.002 0.000 0.212 2 L C 1.566 178.416 176.870 -0.033 0.000 1.085 2 L CA 1.256 56.083 54.840 -0.023 0.000 0.760 2 L CB -1.150 40.898 42.059 -0.019 0.000 0.888 2 L HN 0.534 nan 8.230 nan 0.000 0.433 3 E N -0.070 120.112 120.200 -0.031 0.000 2.820 3 E HA -0.137 4.212 4.350 -0.002 0.000 0.251 3 E C -0.087 176.491 176.600 -0.037 0.000 0.944 3 E CA 0.047 56.424 56.400 -0.037 0.000 0.955 3 E CB 0.178 29.860 29.700 -0.030 0.000 0.904 3 E HN 0.271 nan 8.360 nan 0.000 0.513 4 c N 4.780 123.350 118.600 -0.050 0.000 2.679 4 c HA 0.083 4.652 4.570 -0.002 0.000 0.417 4 c C 1.182 175.258 174.090 -0.023 0.000 1.302 4 c CA -0.291 56.013 56.329 -0.041 0.000 1.973 4 c CB 0.245 42.721 42.510 -0.057 0.000 2.715 4 c HN 0.916 nan 8.230 nan 0.000 0.628 5 D N -0.414 119.977 120.400 -0.015 0.000 3.208 5 D HA 0.390 5.029 4.640 -0.002 0.000 0.193 5 D C 0.575 176.873 176.300 -0.003 0.000 1.283 5 D CA 0.636 54.631 54.000 -0.009 0.000 1.473 5 D CB 0.165 40.960 40.800 -0.009 0.000 1.040 5 D HN 0.695 nan 8.370 nan 0.000 0.173 10 I N 0.323 120.894 120.570 0.002 0.000 4.585 10 I HA 0.551 4.720 4.170 -0.002 0.000 0.213 10 I C 0.016 176.134 176.117 0.002 0.000 1.470 10 I CA -0.947 60.355 61.300 0.003 0.000 1.277 10 I CB 1.002 39.002 38.000 0.001 0.000 1.582 10 I HN 0.765 nan 8.210 nan 0.000 0.602 11 c N 3.291 121.891 118.600 0.001 0.000 2.394 11 c HA 0.666 5.235 4.570 -0.002 0.000 0.362 11 c C -0.135 173.948 174.090 -0.012 0.000 1.268 11 c CA -0.654 55.674 56.329 -0.001 0.000 1.828 11 c CB -2.110 40.403 42.510 0.004 0.000 2.442 11 c HN 0.726 nan 8.230 nan 0.000 0.549 12 c N 4.682 123.267 118.600 -0.026 0.000 3.307 12 c HA 0.571 5.140 4.570 -0.002 0.000 0.333 12 c C -0.879 173.163 174.090 -0.080 0.000 1.291 12 c CA -1.146 55.158 56.329 -0.042 0.000 1.273 12 c CB 0.844 43.330 42.510 -0.040 0.000 1.580 12 c HN 0.998 nan 8.230 nan 0.000 0.481 13 K N 1.191 121.543 120.400 -0.081 0.000 2.297 13 K HA 0.440 4.759 4.320 -0.002 0.000 0.286 13 K C -0.551 175.946 176.600 -0.171 0.000 1.053 13 K CA -0.039 56.178 56.287 -0.117 0.000 0.940 13 K CB 0.589 33.052 32.500 -0.063 0.000 1.019 13 K HN 0.707 nan 8.250 nan 0.000 0.475 14 K N 3.596 123.797 120.400 -0.332 0.000 2.263 14 K HA 0.070 4.389 4.320 -0.002 0.000 0.272 14 K C -0.881 175.613 176.600 -0.178 0.000 1.033 14 K CA -0.485 55.588 56.287 -0.358 0.000 0.884 14 K CB 1.266 33.255 32.500 -0.851 0.000 1.107 14 K HN 0.529 nan 8.250 nan 0.000 0.460 15 Q N 3.553 123.338 119.800 -0.024 0.000 2.311 15 Q HA 0.240 4.579 4.340 -0.002 0.000 0.272 15 Q C -1.442 174.717 176.000 0.264 0.000 1.012 15 Q CA 0.428 56.283 55.803 0.087 0.000 0.891 15 Q CB 0.297 29.055 28.738 0.033 0.000 1.201 15 Q HN 0.588 nan 8.270 nan 0.000 0.391 16 F N 4.879 124.922 119.950 0.155 0.000 2.630 16 F HA 0.373 4.899 4.527 -0.002 0.000 0.325 16 F C -2.016 173.834 175.800 0.083 0.000 1.184 16 F CA -0.998 57.104 58.000 0.171 0.000 1.011 16 F CB 1.040 40.188 39.000 0.247 0.000 1.268 16 F HN 0.627 nan 8.300 nan 0.000 0.480 17 F N 7.399 127.014 119.950 -0.559 0.000 2.404 17 F HA 0.664 5.190 4.527 -0.002 0.000 0.345 17 F C -0.844 174.627 175.800 -0.549 0.000 1.110 17 F CA -0.688 56.928 58.000 -0.640 0.000 1.130 17 F CB 1.038 39.605 39.000 -0.722 0.000 1.129 17 F HN 0.323 nan 8.300 nan 0.000 0.500 18 V N 2.891 122.172 119.914 -1.056 0.000 2.581 18 V HA 0.689 4.808 4.120 -0.002 0.000 0.303 18 V C -0.528 174.926 176.094 -1.066 0.000 1.041 18 V CA -0.649 61.215 62.300 -0.727 0.000 0.907 18 V CB 1.201 32.751 31.823 -0.455 0.000 0.994 18 V HN 0.817 nan 8.190 nan 0.000 0.442 19 S N 3.011 118.380 115.700 -0.552 0.000 2.437 19 S HA 0.589 5.058 4.470 -0.002 0.000 0.305 19 S C 0.370 174.822 174.600 -0.248 0.000 1.109 19 S CA -0.539 57.430 58.200 -0.386 0.000 1.099 19 S CB 0.785 63.963 63.200 -0.036 0.000 1.004 19 S HN 0.587 nan 8.310 nan 0.000 0.475 20 F N 3.824 123.761 119.950 -0.022 0.000 2.234 20 F HA 0.094 4.620 4.527 -0.001 0.000 0.299 20 F C 2.287 178.115 175.800 0.046 0.000 1.087 20 F CA 0.984 59.011 58.000 0.045 0.000 1.340 20 F CB -0.514 38.581 39.000 0.160 0.000 1.031 20 F HN 0.632 nan 8.300 nan 0.000 0.500 21 K N 0.647 121.171 120.400 0.206 0.000 2.009 21 K HA -0.214 4.105 4.320 -0.002 0.000 0.210 21 K C 1.693 178.331 176.600 0.063 0.000 1.049 21 K CA 2.122 58.490 56.287 0.135 0.000 0.929 21 K CB -0.255 32.311 32.500 0.111 0.000 0.714 21 K HN 0.042 nan 8.250 nan 0.000 0.440 22 D N 0.756 121.167 120.400 0.017 0.000 2.133 22 D HA -0.208 4.431 4.640 -0.002 0.000 0.192 22 D C 1.881 178.145 176.300 -0.060 0.000 1.001 22 D CA 1.526 55.513 54.000 -0.021 0.000 0.844 22 D CB -0.227 40.546 40.800 -0.045 0.000 0.944 22 D HN 0.355 nan 8.370 nan 0.000 0.447 23 I N -0.595 119.904 120.570 -0.118 0.000 2.676 23 I HA -0.021 4.148 4.170 -0.002 0.000 0.259 23 I C 1.562 177.525 176.117 -0.257 0.000 1.194 23 I CA 0.868 61.995 61.300 -0.289 0.000 1.473 23 I CB -0.045 37.610 38.000 -0.574 0.000 1.096 23 I HN 0.163 nan 8.210 nan 0.000 0.443 24 G N -0.510 108.261 108.800 -0.048 0.000 2.134 24 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.209 24 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.209 24 G C 0.086 175.198 174.900 0.354 0.000 0.993 24 G CA -0.335 44.827 45.100 0.103 0.000 0.669 24 G HN 0.302 nan 8.290 nan 0.000 0.519 25 W N 1.331 122.768 121.300 0.229 0.000 2.991 25 W HA 0.292 4.951 4.660 -0.001 0.000 0.391 25 W C 1.426 178.071 176.519 0.210 0.000 1.054 25 W CA -0.222 57.287 57.345 0.274 0.000 1.856 25 W CB -0.692 28.944 29.460 0.293 0.000 1.132 25 W HN 0.488 nan 8.180 nan 0.000 0.601 26 N N 0.936 119.873 118.700 0.395 0.000 2.512 26 N HA -0.150 4.589 4.740 -0.002 0.000 0.183 26 N C 0.826 176.483 175.510 0.244 0.000 1.073 26 N CA 1.528 54.756 53.050 0.295 0.000 0.911 26 N CB -0.572 38.062 38.487 0.244 0.000 0.964 26 N HN 0.235 nan 8.380 nan 0.000 0.447 27 D N -0.829 119.732 120.400 0.269 0.000 2.301 27 D HA -0.113 4.526 4.640 -0.002 0.000 0.206 27 D C 1.669 178.178 176.300 0.349 0.000 0.979 27 D CA -0.130 54.017 54.000 0.245 0.000 0.874 27 D CB -0.840 40.064 40.800 0.173 0.000 0.968 27 D HN 0.312 nan 8.370 nan 0.000 0.510 28 W N 2.082 123.484 121.300 0.170 0.000 2.443 28 W HA 0.242 4.901 4.660 -0.003 0.000 0.296 28 W C 0.315 176.940 176.519 0.176 0.000 1.202 28 W CA 0.166 57.614 57.345 0.171 0.000 1.312 28 W CB -0.133 29.322 29.460 -0.009 0.000 1.120 28 W HN -0.260 nan 8.180 nan 0.000 0.536 29 I N 2.313 122.727 120.570 -0.262 0.000 2.312 29 I HA 0.054 4.223 4.170 -0.002 0.000 0.291 29 I C 0.997 177.022 176.117 -0.153 0.000 1.031 29 I CA -0.362 60.640 61.300 -0.498 0.000 1.293 29 I CB 1.145 38.670 38.000 -0.793 0.000 1.403 29 I HN -0.046 nan 8.210 nan 0.000 0.484 30 I N 5.155 125.617 120.570 -0.180 0.000 2.400 30 I HA 0.078 4.247 4.170 -0.002 0.000 0.248 30 I C 1.015 177.111 176.117 -0.035 0.000 1.109 30 I CA 0.676 61.922 61.300 -0.090 0.000 1.425 30 I CB 0.101 37.967 38.000 -0.223 0.000 1.094 30 I HN 0.679 nan 8.210 nan 0.000 0.425 31 A N 0.511 123.294 122.820 -0.061 0.000 2.577 31 A HA 0.592 4.911 4.320 -0.002 0.000 0.297 31 A C -2.701 174.892 177.584 0.015 0.000 1.060 31 A CA -0.990 51.054 52.037 0.011 0.000 0.697 31 A CB 0.891 19.885 19.000 -0.009 0.000 1.281 31 A HN -0.188 nan 8.150 nan 0.000 0.402 32 P HA 0.238 nan 4.420 nan 0.000 0.289 32 P C 0.821 178.298 177.300 0.295 0.000 1.299 32 P CA 0.254 63.456 63.100 0.170 0.000 0.766 32 P CB 0.981 32.779 31.700 0.163 0.000 1.226 33 S N -2.154 113.687 115.700 0.234 0.000 2.496 33 S HA 0.331 4.800 4.470 -0.002 0.000 0.224 33 S C 0.960 175.616 174.600 0.094 0.000 0.996 33 S CA 0.534 58.888 58.200 0.257 0.000 0.927 33 S CB -0.732 62.577 63.200 0.182 0.000 0.774 33 S HN 0.850 nan 8.310 nan 0.000 0.524 34 G N -0.182 108.551 108.800 -0.113 0.000 2.441 34 G HA2 0.530 4.489 3.960 -0.002 0.000 0.294 34 G HA3 0.530 4.489 3.960 -0.002 0.000 0.294 34 G C -1.695 172.915 174.900 -0.483 0.000 1.393 34 G CA -0.491 44.137 45.100 -0.787 0.000 0.796 34 G HN 0.808 nan 8.290 nan 0.000 0.494 35 Y N -2.298 117.295 120.300 -1.179 0.000 2.741 35 Y HA 0.673 5.223 4.550 -0.001 0.000 0.339 35 Y C -1.352 174.237 175.900 -0.518 0.000 1.226 35 Y CA -1.347 56.457 58.100 -0.493 0.000 1.072 35 Y CB 0.847 39.215 38.460 -0.154 0.000 1.331 35 Y HN 0.578 nan 8.280 nan 0.000 0.453 36 H N 1.902 120.944 119.070 -0.047 0.000 3.014 36 H HA 0.548 5.103 4.556 -0.002 0.000 0.266 36 H C 0.654 175.832 175.328 -0.250 0.000 1.455 36 H CA 0.368 56.361 56.048 -0.092 0.000 1.402 36 H CB 1.392 31.214 29.762 0.101 0.000 1.626 36 H HN 0.828 nan 8.280 nan 0.000 0.520 37 A N 3.081 125.547 122.820 -0.591 0.000 1.898 37 A HA -0.102 4.217 4.320 -0.002 0.000 0.216 37 A C 0.746 178.335 177.584 0.008 0.000 1.181 37 A CA 0.551 52.323 52.037 -0.440 0.000 0.620 37 A CB -0.044 18.630 19.000 -0.543 0.000 0.819 37 A HN 0.822 nan 8.150 nan 0.000 0.442 38 N N -3.269 115.504 118.700 0.121 0.000 5.971 38 N HA -0.139 4.600 4.740 -0.002 0.000 0.390 38 N C -0.531 175.103 175.510 0.207 0.000 1.130 38 N CA 1.543 54.701 53.050 0.179 0.000 2.259 38 N CB -0.922 37.622 38.487 0.095 0.000 0.654 38 N HN 1.076 nan 8.380 nan 0.000 0.614 39 Y N -3.640 116.665 120.300 0.010 0.000 2.750 39 Y HA 0.707 5.255 4.550 -0.002 0.000 0.335 39 Y C -1.221 174.664 175.900 -0.025 0.000 1.252 39 Y CA -1.260 56.814 58.100 -0.043 0.000 1.064 39 Y CB 0.682 39.057 38.460 -0.140 0.000 1.321 39 Y HN 0.695 nan 8.280 nan 0.000 0.451 40 c N 2.433 121.093 118.600 0.099 0.000 2.303 40 c HA 0.695 5.264 4.570 -0.002 0.000 0.326 40 c C -0.414 173.736 174.090 0.100 0.000 1.285 40 c CA -0.323 56.011 56.329 0.008 0.000 1.675 40 c CB -0.253 42.282 42.510 0.042 0.000 2.289 40 c HN 0.790 nan 8.230 nan 0.000 0.512 41 E N 2.399 122.593 120.200 -0.010 0.000 2.336 41 E HA 0.816 5.165 4.350 -0.002 0.000 0.267 41 E C -0.156 176.459 176.600 0.025 0.000 0.906 41 E CA -0.538 55.904 56.400 0.069 0.000 0.781 41 E CB 2.092 31.870 29.700 0.131 0.000 1.261 41 E HN 1.109 nan 8.360 nan 0.000 0.436 42 G N 0.790 109.612 108.800 0.035 0.000 2.371 42 G HA2 0.006 3.965 3.960 -0.002 0.000 0.663 42 G HA3 0.006 3.965 3.960 -0.002 0.000 0.663 42 G C -1.385 173.527 174.900 0.019 0.000 1.311 42 G CA -0.909 44.203 45.100 0.020 0.000 0.985 42 G HN 0.471 nan 8.290 nan 0.000 0.566 43 E N -1.204 119.005 120.200 0.015 0.000 2.266 43 E HA 0.547 4.896 4.350 -0.002 0.000 0.277 43 E C -0.400 176.209 176.600 0.014 0.000 1.018 43 E CA -0.491 55.918 56.400 0.015 0.000 0.840 43 E CB 1.579 31.287 29.700 0.013 0.000 1.082 43 E HN 0.635 nan 8.360 nan 0.000 0.395 44 c N 4.810 123.419 118.600 0.016 0.000 2.357 44 c HA 0.423 4.992 4.570 -0.002 0.000 0.300 44 c C -1.699 172.402 174.090 0.018 0.000 1.074 44 c CA -1.076 55.263 56.329 0.016 0.000 1.566 44 c CB -0.826 41.694 42.510 0.018 0.000 1.791 44 c HN 0.593 nan 8.230 nan 0.000 0.415 56 L N 2.889 124.127 121.223 0.025 0.000 2.343 56 L HA 0.716 5.055 4.340 -0.002 0.000 0.275 56 L C 1.168 178.071 176.870 0.055 0.000 1.056 56 L CA -0.085 54.774 54.840 0.031 0.000 0.804 56 L CB 1.423 43.488 42.059 0.009 0.000 1.203 56 L HN 1.079 nan 8.230 nan 0.000 0.440 57 S N 1.008 116.756 115.700 0.080 0.000 2.589 57 S HA 0.061 4.530 4.470 -0.002 0.000 0.265 57 S C 1.168 175.859 174.600 0.153 0.000 1.342 57 S CA -0.170 58.108 58.200 0.130 0.000 1.005 57 S CB 0.054 63.344 63.200 0.150 0.000 0.909 57 S HN 0.519 nan 8.310 nan 0.000 0.555 58 F N 1.138 121.120 119.950 0.053 0.000 2.126 58 F HA -0.196 4.330 4.527 -0.001 0.000 0.299 58 F C 2.695 178.521 175.800 0.043 0.000 1.096 58 F CA 2.330 60.355 58.000 0.041 0.000 1.255 58 F CB -0.353 38.671 39.000 0.040 0.000 0.997 58 F HN 0.928 nan 8.300 nan 0.000 0.479 59 H N -0.323 118.903 119.070 0.260 0.000 2.319 59 H HA -0.140 4.415 4.556 -0.002 0.000 0.299 59 H C 2.213 177.561 175.328 0.033 0.000 1.092 59 H CA 1.970 58.110 56.048 0.152 0.000 1.302 59 H CB -0.379 29.456 29.762 0.121 0.000 1.373 59 H HN 0.286 nan 8.280 nan 0.000 0.497 60 S N -0.220 115.525 115.700 0.075 0.000 2.383 60 S HA -0.132 4.337 4.470 -0.002 0.000 0.229 60 S C 2.189 176.731 174.600 -0.097 0.000 1.030 60 S CA 1.676 59.875 58.200 -0.002 0.000 1.002 60 S CB -0.332 62.903 63.200 0.057 0.000 0.829 60 S HN 0.548 nan 8.310 nan 0.000 0.467 61 T N 2.234 116.715 114.554 -0.122 0.000 2.737 61 T HA -0.090 4.259 4.350 -0.002 0.000 0.265 61 T C 2.173 176.747 174.700 -0.211 0.000 1.038 61 T CA 1.548 63.546 62.100 -0.169 0.000 1.144 61 T CB -0.574 68.162 68.868 -0.221 0.000 0.866 61 T HN 0.458 nan 8.240 nan 0.000 0.434 62 V N 0.330 120.057 119.914 -0.313 0.000 2.358 62 V HA -0.045 4.074 4.120 -0.002 0.000 0.246 62 V C 2.308 178.360 176.094 -0.071 0.000 1.047 62 V CA 1.129 63.291 62.300 -0.230 0.000 1.035 62 V CB -0.921 30.741 31.823 -0.269 0.000 0.658 62 V HN 0.293 nan 8.190 nan 0.000 0.452 63 I N 1.674 122.128 120.570 -0.193 0.000 2.315 63 I HA -0.128 4.041 4.170 -0.002 0.000 0.248 63 I C 2.386 178.482 176.117 -0.034 0.000 1.117 63 I CA 1.490 62.708 61.300 -0.137 0.000 1.404 63 I CB -1.586 36.241 38.000 -0.288 0.000 1.071 63 I HN 0.399 nan 8.210 nan 0.000 0.419 64 N N 0.193 118.851 118.700 -0.070 0.000 2.223 64 N HA -0.229 4.510 4.740 -0.002 0.000 0.185 64 N C 1.830 177.278 175.510 -0.104 0.000 1.016 64 N CA 1.050 54.053 53.050 -0.079 0.000 0.863 64 N CB -0.702 37.742 38.487 -0.071 0.000 0.983 64 N HN 0.496 nan 8.380 nan 0.000 0.429 65 H N -0.686 118.272 119.070 -0.187 0.000 2.394 65 H HA -0.157 4.398 4.556 -0.002 0.000 0.297 65 H C 0.824 175.757 175.328 -0.659 0.000 1.113 65 H CA 1.824 57.657 56.048 -0.358 0.000 1.277 65 H CB -0.104 29.419 29.762 -0.398 0.000 1.370 65 H HN 0.282 nan 8.280 nan 0.000 0.506 66 Y N -0.507 119.561 120.300 -0.387 0.000 2.466 66 Y HA 0.205 4.754 4.550 -0.002 0.000 0.272 66 Y C 1.740 177.377 175.900 -0.438 0.000 1.169 66 Y CA 0.071 57.867 58.100 -0.507 0.000 1.285 66 Y CB 0.331 38.671 38.460 -0.200 0.000 1.078 66 Y HN 0.132 nan 8.280 nan 0.000 0.523 67 R N -0.481 119.845 120.500 -0.290 0.000 2.312 67 R HA 0.188 4.527 4.340 -0.002 0.000 0.205 67 R C 0.205 176.492 176.300 -0.021 0.000 0.904 67 R CA -0.027 55.878 56.100 -0.325 0.000 1.052 67 R CB 0.120 30.292 30.300 -0.214 0.000 1.014 67 R HN 0.250 nan 8.270 nan 0.000 0.503 68 M N 1.519 121.087 119.600 -0.053 0.000 2.245 68 M HA 0.058 4.537 4.480 -0.002 0.000 0.344 68 M C 0.534 176.961 176.300 0.212 0.000 1.170 68 M CA 0.145 55.458 55.300 0.022 0.000 1.135 68 M CB 0.501 33.024 32.600 -0.129 0.000 1.574 68 M HN -0.015 nan 8.290 nan 0.000 0.452 69 R N 1.741 122.325 120.500 0.141 0.000 2.500 69 R HA -0.034 4.305 4.340 -0.002 0.000 0.281 69 R C 0.953 177.298 176.300 0.076 0.000 0.953 69 R CA 1.383 57.545 56.100 0.105 0.000 1.108 69 R CB -0.110 30.212 30.300 0.037 0.000 0.901 69 R HN 1.009 nan 8.270 nan 0.000 0.410 70 G N 2.409 111.206 108.800 -0.006 0.000 2.168 70 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.263 70 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.263 70 G C 0.145 175.073 174.900 0.046 0.000 0.977 70 G CA 0.475 45.557 45.100 -0.031 0.000 0.659 70 G HN 0.859 nan 8.290 nan 0.000 0.533 71 H N 0.657 119.801 119.070 0.123 0.000 2.815 71 H HA 0.521 5.076 4.556 -0.002 0.000 0.350 71 H C -0.236 175.227 175.328 0.225 0.000 1.080 71 H CA 1.292 57.431 56.048 0.152 0.000 1.433 71 H CB 1.333 31.174 29.762 0.131 0.000 1.432 71 H HN 0.210 nan 8.280 nan 0.000 0.592 72 S N 5.988 121.585 115.700 -0.172 0.000 2.594 72 S HA 0.365 4.834 4.470 -0.002 0.000 0.296 72 S C -2.475 172.182 174.600 0.095 0.000 1.124 72 S CA -1.254 56.980 58.200 0.056 0.000 1.011 72 S CB 1.080 64.276 63.200 -0.005 0.000 1.016 72 S HN 0.576 nan 8.310 nan 0.000 0.485 73 P HA 0.288 nan 4.420 nan 0.000 0.271 73 P C -1.182 176.443 177.300 0.541 0.000 1.233 73 P CA -0.283 63.024 63.100 0.344 0.000 0.789 73 P CB 0.264 32.110 31.700 0.244 0.000 0.951 74 F N 0.171 120.261 119.950 0.233 0.000 2.493 74 F HA 0.569 5.095 4.527 -0.001 0.000 0.329 74 F C -0.620 175.264 175.800 0.140 0.000 1.126 74 F CA -0.816 57.312 58.000 0.214 0.000 0.937 74 F CB 1.529 40.608 39.000 0.132 0.000 1.146 74 F HN 0.389 nan 8.300 nan 0.000 0.442 75 A N 5.385 127.853 122.820 -0.586 0.000 2.260 75 A HA 0.235 4.554 4.320 -0.002 0.000 0.312 75 A C -0.331 176.882 177.584 -0.617 0.000 1.321 75 A CA -0.599 51.188 52.037 -0.415 0.000 0.928 75 A CB -0.075 18.766 19.000 -0.265 0.000 1.158 75 A HN 0.881 nan 8.150 nan 0.000 0.542 76 N N 3.707 122.286 118.700 -0.203 0.000 3.229 76 N HA 0.197 4.936 4.740 -0.002 0.000 0.275 76 N C -0.587 174.919 175.510 -0.007 0.000 1.225 76 N CA -0.265 52.788 53.050 0.005 0.000 1.119 76 N CB 0.069 38.694 38.487 0.230 0.000 1.392 76 N HN 0.721 nan 8.380 nan 0.000 0.520 77 L N 2.212 123.394 121.223 -0.067 0.000 2.331 77 L HA 0.231 4.570 4.340 -0.002 0.000 0.278 77 L C 0.283 177.158 176.870 0.007 0.000 1.106 77 L CA -0.636 54.187 54.840 -0.029 0.000 0.824 77 L CB 0.561 42.592 42.059 -0.046 0.000 1.142 77 L HN 0.105 nan 8.230 nan 0.000 0.443 78 K N 3.974 124.384 120.400 0.017 0.000 2.245 78 K HA 0.078 4.397 4.320 -0.002 0.000 0.281 78 K C -0.248 176.365 176.600 0.021 0.000 1.079 78 K CA 0.388 56.689 56.287 0.023 0.000 1.000 78 K CB -0.153 32.361 32.500 0.022 0.000 1.038 78 K HN 0.609 nan 8.250 nan 0.000 0.430 79 S N 3.181 118.895 115.700 0.023 0.000 2.564 79 S HA 0.416 4.885 4.470 -0.002 0.000 0.278 79 S C -0.610 174.003 174.600 0.021 0.000 1.333 79 S CA -0.467 57.746 58.200 0.021 0.000 1.048 79 S CB 0.157 63.371 63.200 0.023 0.000 0.900 79 S HN 0.709 nan 8.310 nan 0.000 0.505 80 C N 3.329 122.641 119.300 0.021 0.000 3.307 80 C HA 0.398 4.857 4.460 -0.002 0.000 0.333 80 C C -0.127 174.876 174.990 0.022 0.000 1.291 80 C CA -1.067 57.964 59.018 0.021 0.000 1.273 80 C CB 0.604 28.357 27.740 0.021 0.000 1.580 80 C HN 1.022 nan 8.230 nan 0.000 0.481 81 c N 4.616 123.230 118.600 0.023 0.000 2.663 81 c HA 0.532 5.101 4.570 -0.002 0.000 0.379 81 c C 0.401 174.509 174.090 0.030 0.000 1.255 81 c CA 0.306 56.650 56.329 0.024 0.000 1.503 81 c CB -2.542 39.983 42.510 0.023 0.000 2.187 81 c HN 0.717 nan 8.230 nan 0.000 0.580 82 V N 4.241 124.173 119.914 0.029 0.000 3.126 82 V HA 0.781 4.900 4.120 -0.002 0.000 0.314 82 V C -2.812 173.302 176.094 0.033 0.000 1.138 82 V CA -2.721 59.599 62.300 0.034 0.000 1.034 82 V CB 1.554 33.397 31.823 0.032 0.000 1.075 82 V HN 0.479 nan 8.190 nan 0.000 0.442 83 P HA 0.267 nan 4.420 nan 0.000 0.271 83 P C 0.530 177.852 177.300 0.037 0.000 1.220 83 P CA 0.327 63.451 63.100 0.040 0.000 0.768 83 P CB 0.747 32.477 31.700 0.051 0.000 0.848 84 T N -0.629 113.944 114.554 0.032 0.000 3.001 84 T HA 0.277 4.626 4.350 -0.002 0.000 0.251 84 T C 0.359 175.078 174.700 0.033 0.000 1.040 84 T CA 0.133 62.252 62.100 0.031 0.000 0.985 84 T CB 0.154 69.037 68.868 0.024 0.000 1.011 84 T HN 0.159 nan 8.240 nan 0.000 0.509 85 K N 0.931 121.352 120.400 0.035 0.000 2.553 85 K HA 0.608 4.927 4.320 -0.002 0.000 0.250 85 K C -1.797 174.832 176.600 0.047 0.000 0.953 85 K CA -0.770 55.540 56.287 0.038 0.000 0.800 85 K CB 1.409 33.928 32.500 0.032 0.000 1.243 85 K HN -0.008 nan 8.250 nan 0.000 0.435 86 L N 2.569 123.823 121.223 0.052 0.000 2.323 86 L HA 0.663 5.002 4.340 -0.002 0.000 0.265 86 L C -0.388 176.521 176.870 0.064 0.000 1.012 86 L CA -1.074 53.806 54.840 0.066 0.000 0.820 86 L CB 1.717 43.818 42.059 0.070 0.000 1.334 86 L HN 0.592 nan 8.230 nan 0.000 0.427 87 R N 1.279 121.826 120.500 0.079 0.000 2.807 87 R HA 0.660 4.999 4.340 -0.002 0.000 0.276 87 R C -2.500 173.844 176.300 0.072 0.000 0.979 87 R CA -1.880 54.262 56.100 0.071 0.000 0.928 87 R CB 1.943 32.290 30.300 0.078 0.000 1.191 87 R HN 0.295 nan 8.270 nan 0.000 0.471 88 P HA 0.295 nan 4.420 nan 0.000 0.276 88 P C -1.055 176.259 177.300 0.023 0.000 1.261 88 P CA -0.390 62.730 63.100 0.033 0.000 0.800 88 P CB 1.044 32.758 31.700 0.023 0.000 1.066 89 M N 0.061 119.652 119.600 -0.015 0.000 2.421 89 M HA 0.288 4.767 4.480 -0.002 0.000 0.287 89 M C -1.044 175.224 176.300 -0.054 0.000 1.183 89 M CA -0.396 54.879 55.300 -0.042 0.000 0.916 89 M CB 2.122 34.643 32.600 -0.130 0.000 1.701 89 M HN 0.148 nan 8.290 nan 0.000 0.470 90 S N 4.558 120.237 115.700 -0.035 0.000 2.564 90 S HA 0.631 5.100 4.470 -0.002 0.000 0.278 90 S C -0.555 174.014 174.600 -0.053 0.000 1.333 90 S CA -0.238 57.941 58.200 -0.034 0.000 1.048 90 S CB 0.670 63.857 63.200 -0.021 0.000 0.900 90 S HN 0.678 nan 8.310 nan 0.000 0.505 91 M N 2.444 122.016 119.600 -0.047 0.000 2.520 91 M HA 0.439 4.918 4.480 -0.002 0.000 0.283 91 M C -1.683 174.587 176.300 -0.051 0.000 1.237 91 M CA -0.427 54.835 55.300 -0.063 0.000 0.885 91 M CB 2.022 34.553 32.600 -0.116 0.000 1.727 91 M HN 0.418 nan 8.290 nan 0.000 0.468 92 L N 2.824 123.978 121.223 -0.115 0.000 2.346 92 L HA 0.717 5.056 4.340 -0.002 0.000 0.276 92 L C -1.525 175.177 176.870 -0.279 0.000 1.006 92 L CA -0.674 54.027 54.840 -0.232 0.000 0.817 92 L CB 1.755 43.678 42.059 -0.226 0.000 1.272 92 L HN 0.763 nan 8.230 nan 0.000 0.421 93 Y N 1.021 121.063 120.300 -0.430 0.000 2.689 93 Y HA 0.483 5.032 4.550 -0.002 0.000 0.333 93 Y C -1.780 173.880 175.900 -0.400 0.000 1.208 93 Y CA -1.515 56.260 58.100 -0.542 0.000 1.055 93 Y CB 0.900 38.914 38.460 -0.744 0.000 1.304 93 Y HN 0.255 nan 8.280 nan 0.000 0.455 94 Y N 2.451 122.837 120.300 0.144 0.000 2.327 94 Y HA 0.299 4.847 4.550 -0.002 0.000 0.336 94 Y C 0.375 176.521 175.900 0.409 0.000 1.035 94 Y CA -0.430 57.785 58.100 0.192 0.000 1.165 94 Y CB 0.862 39.461 38.460 0.232 0.000 1.181 94 Y HN 0.756 nan 8.280 nan 0.000 0.494 95 D N 0.222 120.822 120.400 0.333 0.000 2.425 95 D HA 0.005 4.644 4.640 -0.002 0.000 0.274 95 D C 0.146 176.569 176.300 0.204 0.000 1.242 95 D CA -0.220 53.964 54.000 0.306 0.000 1.060 95 D CB 0.374 41.275 40.800 0.167 0.000 1.112 95 D HN 0.527 nan 8.370 nan 0.000 0.561 96 D N -1.501 118.968 120.400 0.115 0.000 2.219 96 D HA 0.079 4.718 4.640 -0.002 0.000 0.205 96 D C 1.889 178.213 176.300 0.041 0.000 0.970 96 D CA 1.362 55.390 54.000 0.047 0.000 0.851 96 D CB -0.319 40.492 40.800 0.017 0.000 0.943 96 D HN 0.562 nan 8.370 nan 0.000 0.488 97 G N -0.298 108.534 108.800 0.053 0.000 2.920 97 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.208 97 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.208 97 G C 0.243 175.177 174.900 0.057 0.000 1.159 97 G CA -0.154 44.970 45.100 0.040 0.000 0.784 97 G HN -0.039 nan 8.290 nan 0.000 0.535 98 Q N -0.135 119.725 119.800 0.100 0.000 2.494 98 Q HA -0.145 4.194 4.340 -0.002 0.000 0.272 98 Q C -0.423 175.721 176.000 0.239 0.000 1.145 98 Q CA 0.668 56.554 55.803 0.138 0.000 0.943 98 Q CB -2.341 26.393 28.738 -0.007 0.000 1.338 98 Q HN 0.570 nan 8.270 nan 0.000 0.492 99 N N 0.590 119.401 118.700 0.186 0.000 2.508 99 N HA 0.421 5.160 4.740 -0.002 0.000 0.285 99 N C 0.586 176.124 175.510 0.046 0.000 1.144 99 N CA -0.448 52.671 53.050 0.115 0.000 0.978 99 N CB 0.778 39.285 38.487 0.033 0.000 1.180 99 N HN 0.166 nan 8.380 nan 0.000 0.484 100 I N 2.402 122.932 120.570 -0.066 0.000 2.396 100 I HA 0.148 4.317 4.170 -0.002 0.000 0.289 100 I C -0.065 175.865 176.117 -0.312 0.000 1.056 100 I CA -0.026 61.094 61.300 -0.300 0.000 1.365 100 I CB 0.334 38.178 38.000 -0.260 0.000 1.407 100 I HN 0.147 nan 8.210 nan 0.000 0.509 101 I N 6.931 127.197 120.570 -0.505 0.000 2.498 101 I HA 0.374 4.543 4.170 -0.002 0.000 0.290 101 I C -0.109 175.670 176.117 -0.563 0.000 1.032 101 I CA -0.837 60.147 61.300 -0.527 0.000 1.073 101 I CB 1.672 39.243 38.000 -0.715 0.000 1.251 101 I HN 0.509 nan 8.210 nan 0.000 0.426 102 K N 6.445 126.656 120.400 -0.316 0.000 2.182 102 K HA 0.548 4.867 4.320 -0.002 0.000 0.262 102 K C -0.971 175.562 176.600 -0.111 0.000 0.957 102 K CA -0.400 55.762 56.287 -0.208 0.000 0.842 102 K CB 1.601 34.018 32.500 -0.137 0.000 1.099 102 K HN 0.624 nan 8.250 nan 0.000 0.438 103 K N 2.366 122.753 120.400 -0.021 0.000 2.477 103 K HA 0.297 4.616 4.320 -0.002 0.000 0.255 103 K C -1.294 175.313 176.600 0.013 0.000 0.952 103 K CA -0.947 55.357 56.287 0.028 0.000 0.826 103 K CB 1.576 34.149 32.500 0.121 0.000 1.331 103 K HN 0.507 nan 8.250 nan 0.000 0.437 104 D N 2.663 123.067 120.400 0.005 0.000 2.396 104 D HA 0.237 4.876 4.640 -0.002 0.000 0.225 104 D C -0.093 176.208 176.300 0.002 0.000 1.121 104 D CA -0.205 53.794 54.000 -0.002 0.000 0.853 104 D CB 0.765 41.565 40.800 -0.001 0.000 1.043 104 D HN 0.233 nan 8.370 nan 0.000 0.500 105 I N 2.431 122.995 120.570 -0.011 0.000 2.331 105 I HA 0.087 4.256 4.170 -0.002 0.000 0.292 105 I C 0.853 176.969 176.117 -0.001 0.000 0.998 105 I CA -0.643 60.650 61.300 -0.012 0.000 1.267 105 I CB 0.920 38.894 38.000 -0.043 0.000 1.386 105 I HN 0.063 nan 8.210 nan 0.000 0.476 106 Q N 4.875 124.681 119.800 0.011 0.000 2.368 106 Q HA 0.186 4.525 4.340 -0.002 0.000 0.237 106 Q C 0.374 176.396 176.000 0.036 0.000 0.987 106 Q CA -0.085 55.732 55.803 0.023 0.000 0.896 106 Q CB 0.555 29.307 28.738 0.023 0.000 1.241 106 Q HN 0.490 nan 8.270 nan 0.000 0.485 107 N N 0.210 118.940 118.700 0.050 0.000 2.747 107 N HA -0.175 4.564 4.740 -0.002 0.000 0.249 107 N C 0.332 175.900 175.510 0.097 0.000 1.107 107 N CA 0.594 53.685 53.050 0.068 0.000 0.707 107 N CB -0.590 37.932 38.487 0.058 0.000 1.054 107 N HN 0.528 nan 8.380 nan 0.000 0.555 108 M N -0.517 119.148 119.600 0.107 0.000 2.435 108 M HA 0.201 4.680 4.480 -0.002 0.000 0.265 108 M C 0.767 177.262 176.300 0.325 0.000 1.104 108 M CA 0.757 56.160 55.300 0.172 0.000 1.140 108 M CB 0.245 32.873 32.600 0.047 0.000 1.372 108 M HN 0.124 nan 8.290 nan 0.000 0.456 109 I N 0.211 120.932 120.570 0.250 0.000 2.498 109 I HA 0.251 4.420 4.170 -0.002 0.000 0.290 109 I C -0.582 175.630 176.117 0.159 0.000 1.032 109 I CA -0.817 60.642 61.300 0.264 0.000 1.073 109 I CB 2.741 40.895 38.000 0.257 0.000 1.251 109 I HN -0.350 nan 8.210 nan 0.000 0.426 110 V N 5.505 125.498 119.914 0.133 0.000 2.427 110 V HA 0.075 4.194 4.120 -0.002 0.000 0.268 110 V C 0.779 176.917 176.094 0.073 0.000 1.046 110 V CA 0.168 62.523 62.300 0.092 0.000 0.970 110 V CB 1.158 33.029 31.823 0.081 0.000 1.001 110 V HN 0.800 nan 8.190 nan 0.000 0.476 111 E N 3.798 124.034 120.200 0.059 0.000 2.340 111 E HA 0.170 4.519 4.350 -0.002 0.000 0.198 111 E C 0.489 177.104 176.600 0.025 0.000 0.961 111 E CA 0.477 56.903 56.400 0.044 0.000 0.905 111 E CB 0.564 30.293 29.700 0.047 0.000 0.884 111 E HN 0.791 nan 8.360 nan 0.000 0.491 112 E N -1.196 119.019 120.200 0.024 0.000 2.375 112 E HA 0.426 4.775 4.350 -0.002 0.000 0.280 112 E C -1.701 174.907 176.600 0.014 0.000 0.972 112 E CA -0.768 55.640 56.400 0.013 0.000 0.782 112 E CB 1.460 31.169 29.700 0.016 0.000 1.229 112 E HN 0.077 nan 8.360 nan 0.000 0.439 113 c N 1.880 120.483 118.600 0.004 0.000 2.634 113 c HA 1.021 5.590 4.570 -0.002 0.000 0.313 113 c C 0.176 174.270 174.090 0.007 0.000 1.198 113 c CA -0.293 56.040 56.329 0.006 0.000 1.605 113 c CB 0.991 43.496 42.510 -0.008 0.000 2.196 113 c HN 0.772 nan 8.230 nan 0.000 0.486 114 G N 0.246 109.053 108.800 0.012 0.000 2.646 114 G HA2 0.534 4.493 3.960 -0.002 0.000 0.291 114 G HA3 0.534 4.493 3.960 -0.002 0.000 0.291 114 G C -1.402 173.507 174.900 0.014 0.000 1.445 114 G CA -0.339 44.767 45.100 0.011 0.000 0.814 114 G HN 0.826 nan 8.290 nan 0.000 0.495 115 c N 2.006 120.613 118.600 0.013 0.000 2.627 115 c HA 0.544 5.113 4.570 -0.002 0.000 0.404 115 c C 1.652 175.750 174.090 0.015 0.000 1.340 115 c CA -0.210 56.127 56.329 0.014 0.000 1.758 115 c CB -0.989 41.529 42.510 0.013 0.000 2.501 115 c HN 0.880 nan 8.230 nan 0.000 0.588 116 S N 0.000 115.711 115.700 0.018 0.000 2.498 116 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 116 S CA 0.000 58.212 58.200 0.019 0.000 1.107 116 S CB 0.000 63.216 63.200 0.026 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517