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 2d04_1_D DATA FIRST_RESID 1 DATA SEQUENCE DNVLLSGQTL HADHSLQAGA YTLTIQNKcN LVKYQNGRQI WASNTDRRGS DATA SEQUENCE GcRLTLLSDG NLVIYDHNNN DVWGSACWGD NGKYALVLQK DGRFVIYGPV DATA SEQUENCE LWSLGPNGCR R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.325 176.300 0.041 0.000 2.045 1 D CA 0.000 54.017 54.000 0.029 0.000 0.868 1 D CB 0.000 40.817 40.800 0.028 0.000 0.688 2 N N 1.091 119.820 118.700 0.048 0.000 2.517 2 N HA 0.238 5.045 4.740 0.112 0.000 0.285 2 N C -0.998 174.554 175.510 0.070 0.000 1.528 2 N CA 0.017 53.104 53.050 0.062 0.000 0.892 2 N CB 1.040 39.570 38.487 0.073 0.000 1.356 2 N HN -0.027 nan 8.380 nan 0.000 0.495 3 V N 0.657 120.609 119.914 0.063 0.000 2.932 3 V HA 0.531 4.718 4.120 0.112 0.000 0.307 3 V C -1.323 174.812 176.094 0.068 0.000 1.147 3 V CA -0.952 61.393 62.300 0.076 0.000 0.951 3 V CB 2.387 34.251 31.823 0.068 0.000 1.031 3 V HN 0.241 nan 8.190 nan 0.000 0.426 4 L N 4.562 125.833 121.223 0.080 0.000 2.406 4 L HA 0.639 5.046 4.340 0.112 0.000 0.270 4 L C -0.768 176.153 176.870 0.085 0.000 0.982 4 L CA 0.031 54.913 54.840 0.069 0.000 0.843 4 L CB 1.277 43.368 42.059 0.054 0.000 1.225 4 L HN 0.576 nan 8.230 nan 0.000 0.412 5 L N 3.242 124.513 121.223 0.080 0.000 2.472 5 L HA 0.273 4.680 4.340 0.112 0.000 0.260 5 L C 1.665 178.595 176.870 0.099 0.000 1.209 5 L CA -0.213 54.684 54.840 0.094 0.000 0.817 5 L CB 0.847 42.951 42.059 0.075 0.000 1.106 5 L HN 0.816 nan 8.230 nan 0.000 0.479 6 S N 1.509 117.288 115.700 0.131 0.000 2.389 6 S HA -0.200 4.337 4.470 0.112 0.000 0.231 6 S C 1.467 176.121 174.600 0.090 0.000 1.052 6 S CA 1.706 59.984 58.200 0.129 0.000 1.053 6 S CB -0.410 62.904 63.200 0.190 0.000 0.886 6 S HN 0.961 nan 8.310 nan 0.000 0.456 7 G N 1.131 109.978 108.800 0.079 0.000 3.314 7 G HA2 0.303 4.330 3.960 0.112 0.000 0.238 7 G HA3 0.303 4.330 3.960 0.112 0.000 0.238 7 G C 0.128 175.064 174.900 0.059 0.000 1.184 7 G CA -0.375 44.765 45.100 0.066 0.000 0.806 7 G HN 0.494 nan 8.290 nan 0.000 0.536 8 Q N -0.873 118.961 119.800 0.057 0.000 2.486 8 Q HA 0.702 5.109 4.340 0.112 0.000 0.274 8 Q C -1.075 174.936 176.000 0.019 0.000 1.076 8 Q CA -0.727 55.104 55.803 0.047 0.000 0.872 8 Q CB 1.649 30.418 28.738 0.052 0.000 1.383 8 Q HN -0.003 nan 8.270 nan 0.000 0.478 9 T N 1.048 115.588 114.554 -0.023 0.000 2.881 9 T HA 0.400 4.817 4.350 0.112 0.000 0.290 9 T C -1.568 173.003 174.700 -0.214 0.000 1.000 9 T CA -0.595 61.410 62.100 -0.158 0.000 0.978 9 T CB 1.050 69.717 68.868 -0.334 0.000 0.997 9 T HN 0.325 nan 8.240 nan 0.000 0.443 10 L N 5.423 126.550 121.223 -0.160 0.000 2.260 10 L HA 0.403 4.810 4.340 0.112 0.000 0.289 10 L C 0.090 176.851 176.870 -0.181 0.000 1.057 10 L CA -0.114 54.697 54.840 -0.049 0.000 0.811 10 L CB 0.041 42.098 42.059 -0.002 0.000 1.184 10 L HN 0.648 nan 8.230 nan 0.000 0.429 11 H N 3.403 122.505 119.070 0.054 0.000 2.509 11 H HA 0.384 5.008 4.556 0.112 0.000 0.359 11 H C 0.211 175.179 175.328 -0.600 0.000 1.253 11 H CA -0.175 55.665 56.048 -0.346 0.000 1.373 11 H CB 1.039 30.559 29.762 -0.403 0.000 1.555 11 H HN 0.799 nan 8.280 nan 0.000 0.586 12 A N 1.462 124.126 122.820 -0.259 0.000 2.592 12 A HA -0.135 4.252 4.320 0.112 0.000 0.250 12 A C 0.549 178.007 177.584 -0.210 0.000 1.017 12 A CA 0.736 52.660 52.037 -0.187 0.000 0.794 12 A CB -0.589 18.349 19.000 -0.103 0.000 0.917 12 A HN 0.878 nan 8.150 nan 0.000 0.515 13 D N -0.099 120.262 120.400 -0.066 0.000 2.946 13 D HA -0.175 4.533 4.640 0.112 0.000 0.202 13 D C 0.228 176.616 176.300 0.147 0.000 1.068 13 D CA 2.013 56.033 54.000 0.032 0.000 1.011 13 D CB -1.854 38.968 40.800 0.037 0.000 1.105 13 D HN 0.968 nan 8.370 nan 0.000 0.425 14 H N 0.119 119.216 119.070 0.045 0.000 2.679 14 H HA 0.466 5.088 4.556 0.110 0.000 0.369 14 H C 0.557 175.900 175.328 0.025 0.000 1.178 14 H CA 0.149 56.223 56.048 0.042 0.000 1.419 14 H CB 0.899 30.703 29.762 0.070 0.000 1.458 14 H HN -0.073 nan 8.280 nan 0.000 0.605 15 S N 0.862 116.649 115.700 0.144 0.000 2.651 15 S HA 0.433 4.970 4.470 0.112 0.000 0.279 15 S C -0.986 173.649 174.600 0.058 0.000 1.148 15 S CA -0.957 57.294 58.200 0.084 0.000 0.837 15 S CB 1.575 64.821 63.200 0.077 0.000 1.138 15 S HN 0.326 nan 8.310 nan 0.000 0.478 16 L N 1.356 122.607 121.223 0.047 0.000 2.334 16 L HA 0.653 5.060 4.340 0.112 0.000 0.276 16 L C -0.287 176.625 176.870 0.069 0.000 1.014 16 L CA -0.454 54.413 54.840 0.045 0.000 0.815 16 L CB 1.768 43.842 42.059 0.025 0.000 1.268 16 L HN 0.604 nan 8.230 nan 0.000 0.428 17 Q N 1.447 121.290 119.800 0.071 0.000 2.456 17 Q HA 0.846 5.253 4.340 0.112 0.000 0.283 17 Q C -1.732 174.326 176.000 0.096 0.000 1.084 17 Q CA -0.773 55.083 55.803 0.088 0.000 0.801 17 Q CB 3.183 31.957 28.738 0.060 0.000 1.434 17 Q HN 0.745 nan 8.270 nan 0.000 0.419 18 A N 1.445 124.338 122.820 0.123 0.000 2.498 18 A HA 0.563 4.951 4.320 0.112 0.000 0.305 18 A C 0.049 177.722 177.584 0.148 0.000 1.031 18 A CA 0.158 52.273 52.037 0.129 0.000 0.998 18 A CB 0.161 19.251 19.000 0.151 0.000 1.429 18 A HN 1.128 nan 8.150 nan 0.000 0.387 19 G N 1.723 110.572 108.800 0.083 0.000 2.634 19 G HA2 0.053 4.080 3.960 0.112 0.000 0.309 19 G HA3 0.053 4.080 3.960 0.112 0.000 0.309 19 G C 1.465 176.349 174.900 -0.027 0.000 1.265 19 G CA 1.615 46.739 45.100 0.040 0.000 0.998 19 G HN 2.401 nan 8.290 nan 0.000 0.551 20 A N -0.876 121.853 122.820 -0.152 0.000 2.239 20 A HA 0.449 4.836 4.320 0.112 0.000 0.209 20 A C 0.606 177.907 177.584 -0.471 0.000 1.171 20 A CA 1.427 53.256 52.037 -0.348 0.000 0.768 20 A CB -0.269 18.424 19.000 -0.512 0.000 0.790 20 A HN 0.695 nan 8.150 nan 0.000 0.478 21 Y N -0.800 119.543 120.300 0.071 0.000 2.377 21 Y HA 0.532 5.120 4.550 0.063 0.000 0.339 21 Y C 0.325 176.284 175.900 0.098 0.000 1.011 21 Y CA -0.603 57.554 58.100 0.095 0.000 1.093 21 Y CB 1.738 40.253 38.460 0.090 0.000 1.201 21 Y HN -0.074 nan 8.280 nan 0.000 0.455 22 T N 4.509 119.244 114.554 0.302 0.000 2.841 22 T HA 0.550 4.967 4.350 0.112 0.000 0.283 22 T C -1.574 173.292 174.700 0.276 0.000 1.000 22 T CA -0.598 61.644 62.100 0.236 0.000 0.977 22 T CB 1.347 70.338 68.868 0.205 0.000 0.979 22 T HN 0.415 nan 8.240 nan 0.000 0.446 23 L N 3.074 124.392 121.223 0.159 0.000 2.376 23 L HA 0.698 5.105 4.340 0.112 0.000 0.275 23 L C -0.723 176.188 176.870 0.067 0.000 0.987 23 L CA 0.037 54.918 54.840 0.069 0.000 0.828 23 L CB 1.768 43.745 42.059 -0.136 0.000 1.249 23 L HN 0.644 nan 8.230 nan 0.000 0.409 24 T N 5.711 120.336 114.554 0.119 0.000 2.829 24 T HA 0.496 4.913 4.350 0.112 0.000 0.280 24 T C -0.653 174.057 174.700 0.017 0.000 0.999 24 T CA -0.233 61.930 62.100 0.106 0.000 0.983 24 T CB 1.495 70.495 68.868 0.221 0.000 0.968 24 T HN 0.489 nan 8.240 nan 0.000 0.446 25 I N 3.410 123.973 120.570 -0.011 0.000 2.297 25 I HA 0.262 4.499 4.170 0.112 0.000 0.291 25 I C 0.245 176.342 176.117 -0.034 0.000 1.033 25 I CA -0.633 60.632 61.300 -0.058 0.000 1.253 25 I CB 0.374 38.330 38.000 -0.073 0.000 1.396 25 I HN 0.586 nan 8.210 nan 0.000 0.476 26 Q N 4.274 124.051 119.800 -0.039 0.000 2.394 26 Q HA 0.038 4.445 4.340 0.112 0.000 0.248 26 Q C 1.050 177.031 176.000 -0.031 0.000 0.992 26 Q CA 0.180 55.971 55.803 -0.021 0.000 0.888 26 Q CB 0.697 29.421 28.738 -0.023 0.000 1.257 26 Q HN 0.712 nan 8.270 nan 0.000 0.462 27 N N 1.324 120.010 118.700 -0.022 0.000 2.348 27 N HA -0.162 4.645 4.740 0.112 0.000 0.185 27 N C 0.232 175.737 175.510 -0.008 0.000 1.019 27 N CA 1.370 54.408 53.050 -0.020 0.000 0.880 27 N CB 0.339 38.813 38.487 -0.020 0.000 0.965 27 N HN 0.320 nan 8.380 nan 0.000 0.437 28 K N -0.355 120.036 120.400 -0.015 0.000 2.437 28 K HA 0.219 4.606 4.320 0.112 0.000 0.205 28 K C 0.121 176.709 176.600 -0.020 0.000 1.026 28 K CA 0.294 56.575 56.287 -0.008 0.000 1.153 28 K CB -0.023 32.468 32.500 -0.015 0.000 0.863 28 K HN 0.348 nan 8.250 nan 0.000 0.502 29 c N -0.503 118.076 118.600 -0.035 0.000 5.102 29 c HA -0.154 4.483 4.570 0.112 0.000 0.236 29 c C 0.403 174.408 174.090 -0.143 0.000 1.316 29 c CA -0.471 55.818 56.329 -0.067 0.000 1.394 29 c CB -2.557 39.933 42.510 -0.034 0.000 1.902 29 c HN 0.613 nan 8.230 nan 0.000 0.644 30 N N 1.399 120.015 118.700 -0.139 0.000 2.414 30 N HA 0.513 5.320 4.740 0.112 0.000 0.256 30 N C -0.599 174.773 175.510 -0.230 0.000 1.029 30 N CA -0.271 52.652 53.050 -0.212 0.000 0.948 30 N CB 0.678 39.059 38.487 -0.177 0.000 1.102 30 N HN 0.511 nan 8.380 nan 0.000 0.496 31 L N 5.272 126.283 121.223 -0.353 0.000 2.369 31 L HA 0.374 4.781 4.340 0.112 0.000 0.279 31 L C -1.003 175.724 176.870 -0.237 0.000 1.108 31 L CA -0.019 54.633 54.840 -0.312 0.000 0.852 31 L CB 0.374 42.127 42.059 -0.510 0.000 1.169 31 L HN 0.255 nan 8.230 nan 0.000 0.452 32 V N 5.321 125.155 119.914 -0.134 0.000 2.823 32 V HA 0.558 4.745 4.120 0.112 0.000 0.312 32 V C -0.357 175.660 176.094 -0.128 0.000 1.072 32 V CA -0.985 61.205 62.300 -0.184 0.000 0.937 32 V CB 1.982 33.635 31.823 -0.283 0.000 1.013 32 V HN 0.739 nan 8.190 nan 0.000 0.430 33 K N 2.601 122.937 120.400 -0.108 0.000 2.345 33 K HA 0.601 4.988 4.320 0.112 0.000 0.255 33 K C -2.019 174.459 176.600 -0.204 0.000 0.934 33 K CA -0.493 55.796 56.287 0.003 0.000 0.801 33 K CB 1.703 34.359 32.500 0.261 0.000 1.137 33 K HN 0.614 nan 8.250 nan 0.000 0.424 34 Y N 1.027 121.441 120.300 0.190 0.000 2.528 34 Y HA 0.291 4.962 4.550 0.202 0.000 0.335 34 Y C -0.087 175.918 175.900 0.176 0.000 1.093 34 Y CA -0.718 57.470 58.100 0.146 0.000 1.134 34 Y CB 1.948 40.454 38.460 0.077 0.000 1.253 34 Y HN 0.497 nan 8.280 nan 0.000 0.478 35 Q N 2.581 122.526 119.800 0.241 0.000 2.320 35 Q HA 0.309 4.716 4.340 0.112 0.000 0.268 35 Q C -0.917 175.063 176.000 -0.034 0.000 1.023 35 Q CA -0.470 55.328 55.803 -0.009 0.000 0.744 35 Q CB 0.627 29.365 28.738 0.001 0.000 1.246 35 Q HN 0.864 nan 8.270 nan 0.000 0.462 36 N N 3.193 121.832 118.700 -0.102 0.000 2.738 36 N HA -0.233 4.574 4.740 0.112 0.000 0.249 36 N C 0.566 176.076 175.510 0.000 0.000 1.047 36 N CA 1.383 54.395 53.050 -0.063 0.000 0.707 36 N CB -1.065 37.380 38.487 -0.071 0.000 0.937 36 N HN 1.138 nan 8.380 nan 0.000 0.545 37 G N -0.325 108.491 108.800 0.026 0.000 2.377 37 G HA2 -0.382 3.645 3.960 0.112 0.000 0.250 37 G HA3 -0.382 3.645 3.960 0.112 0.000 0.250 37 G C 0.110 175.081 174.900 0.117 0.000 1.039 37 G CA 0.829 45.929 45.100 -0.001 0.000 0.625 37 G HN 0.584 nan 8.290 nan 0.000 0.526 38 R N 1.517 122.117 120.500 0.167 0.000 2.255 38 R HA 0.434 4.842 4.340 0.112 0.000 0.326 38 R C 0.585 177.033 176.300 0.246 0.000 0.986 38 R CA -0.227 55.991 56.100 0.197 0.000 0.847 38 R CB 0.694 31.054 30.300 0.100 0.000 1.111 38 R HN 0.568 nan 8.270 nan 0.000 0.452 39 Q N 4.190 124.135 119.800 0.241 0.000 2.333 39 Q HA -0.016 4.391 4.340 0.112 0.000 0.299 39 Q C 0.374 176.376 176.000 0.003 0.000 1.067 39 Q CA 0.750 56.524 55.803 -0.048 0.000 0.943 39 Q CB 0.430 29.075 28.738 -0.154 0.000 1.233 39 Q HN 0.795 nan 8.270 nan 0.000 0.401 40 I N -0.108 120.470 120.570 0.014 0.000 4.620 40 I HA 0.535 4.773 4.170 0.112 0.000 0.347 40 I C -0.770 175.473 176.117 0.210 0.000 1.302 40 I CA -0.740 60.629 61.300 0.114 0.000 1.277 40 I CB 0.303 38.410 38.000 0.178 0.000 1.566 40 I HN 0.625 nan 8.210 nan 0.000 0.547 41 W N 1.726 122.982 121.300 -0.074 0.000 3.173 41 W HA 0.719 5.364 4.660 -0.025 0.000 0.313 41 W C -2.174 174.280 176.519 -0.107 0.000 1.228 41 W CA -0.215 57.102 57.345 -0.047 0.000 1.185 41 W CB 1.222 30.686 29.460 0.007 0.000 1.390 41 W HN 0.118 nan 8.180 nan 0.000 0.568 42 A N 1.497 123.534 122.820 -1.304 0.000 2.599 42 A HA 0.477 4.864 4.320 0.112 0.000 0.294 42 A C 0.078 176.605 177.584 -1.762 0.000 1.055 42 A CA -0.004 51.327 52.037 -1.177 0.000 0.683 42 A CB 0.899 19.550 19.000 -0.582 0.000 1.278 42 A HN 1.387 nan 8.150 nan 0.000 0.412 43 S N 1.157 116.077 115.700 -1.300 0.000 2.607 43 S HA 0.008 4.545 4.470 0.112 0.000 0.224 43 S C 0.429 174.742 174.600 -0.480 0.000 0.969 43 S CA 0.814 58.482 58.200 -0.886 0.000 0.927 43 S CB -0.583 62.038 63.200 -0.966 0.000 0.772 43 S HN 1.221 nan 8.310 nan 0.000 0.533 44 N N 1.474 119.912 118.700 -0.436 0.000 2.714 44 N HA -0.118 4.689 4.740 0.112 0.000 0.253 44 N C 0.029 175.437 175.510 -0.171 0.000 1.024 44 N CA 1.342 54.243 53.050 -0.248 0.000 0.726 44 N CB -2.218 36.160 38.487 -0.182 0.000 0.908 44 N HN 0.847 nan 8.380 nan 0.000 0.542 45 T N -4.752 109.675 114.554 -0.211 0.000 3.339 45 T HA 0.085 4.502 4.350 0.112 0.000 0.292 45 T C -0.091 174.545 174.700 -0.106 0.000 1.012 45 T CA -0.602 61.416 62.100 -0.137 0.000 0.937 45 T CB 0.807 69.573 68.868 -0.171 0.000 1.164 45 T HN -0.001 nan 8.240 nan 0.000 0.509 46 D N 2.602 122.939 120.400 -0.104 0.000 2.520 46 D HA 0.091 4.798 4.640 0.112 0.000 0.243 46 D C 0.486 176.765 176.300 -0.036 0.000 1.160 46 D CA 0.393 54.352 54.000 -0.069 0.000 0.877 46 D CB 0.648 41.409 40.800 -0.065 0.000 1.150 46 D HN 0.320 nan 8.370 nan 0.000 0.494 47 R N 2.202 122.693 120.500 -0.016 0.000 2.867 47 R HA 0.384 4.791 4.340 0.112 0.000 0.227 47 R C 1.472 177.781 176.300 0.014 0.000 1.372 47 R CA -0.652 55.453 56.100 0.008 0.000 1.083 47 R CB 0.690 31.009 30.300 0.031 0.000 1.596 47 R HN 0.449 nan 8.270 nan 0.000 0.522 48 R N -0.050 120.467 120.500 0.029 0.000 2.282 48 R HA 0.147 4.554 4.340 0.112 0.000 0.195 48 R C 0.649 176.968 176.300 0.031 0.000 0.909 48 R CA 0.423 56.536 56.100 0.022 0.000 1.039 48 R CB 0.056 30.365 30.300 0.015 0.000 1.015 48 R HN 0.521 nan 8.270 nan 0.000 0.513 49 G N 1.008 109.855 108.800 0.079 0.000 2.621 49 G HA2 0.312 4.340 3.960 0.112 0.000 0.271 49 G HA3 0.312 4.340 3.960 0.112 0.000 0.271 49 G C -0.496 174.424 174.900 0.034 0.000 1.236 49 G CA 0.047 45.199 45.100 0.087 0.000 0.958 49 G HN 0.436 nan 8.290 nan 0.000 0.512 50 S N -2.993 112.661 115.700 -0.076 0.000 2.811 50 S HA 0.698 5.235 4.470 0.112 0.000 0.311 50 S C 0.541 175.139 174.600 -0.003 0.000 1.152 50 S CA 0.209 58.391 58.200 -0.031 0.000 0.864 50 S CB 1.395 64.558 63.200 -0.061 0.000 1.226 50 S HN 2.429 nan 8.310 nan 0.000 0.541 51 G N -0.458 108.349 108.800 0.012 0.000 2.182 51 G HA2 -0.202 3.826 3.960 0.112 0.000 0.248 51 G HA3 -0.202 3.826 3.960 0.112 0.000 0.248 51 G C 0.315 175.272 174.900 0.095 0.000 1.042 51 G CA -0.159 44.966 45.100 0.042 0.000 0.775 51 G HN 0.895 nan 8.290 nan 0.000 0.501 52 c N 0.153 118.798 118.600 0.074 0.000 2.633 52 c HA 0.844 5.482 4.570 0.112 0.000 0.345 52 c C 0.988 175.106 174.090 0.045 0.000 1.384 52 c CA 0.428 56.800 56.329 0.073 0.000 2.418 52 c CB 0.547 43.077 42.510 0.035 0.000 2.425 52 c HN 0.966 nan 8.230 nan 0.000 0.705 53 R N 0.930 121.457 120.500 0.045 0.000 2.664 53 R HA 0.635 5.042 4.340 0.112 0.000 0.266 53 R C -2.169 174.135 176.300 0.007 0.000 1.046 53 R CA -0.829 55.270 56.100 -0.001 0.000 0.885 53 R CB 0.666 30.969 30.300 0.005 0.000 1.254 53 R HN 0.455 nan 8.270 nan 0.000 0.465 54 L N 1.290 122.488 121.223 -0.041 0.000 2.309 54 L HA 0.657 5.064 4.340 0.112 0.000 0.282 54 L C -1.040 175.831 176.870 0.002 0.000 1.036 54 L CA 0.402 55.233 54.840 -0.016 0.000 0.806 54 L CB 2.035 44.070 42.059 -0.040 0.000 1.220 54 L HN 0.893 nan 8.230 nan 0.000 0.429 55 T N 4.607 119.190 114.554 0.049 0.000 2.883 55 T HA 0.557 4.974 4.350 0.112 0.000 0.301 55 T C -1.570 173.161 174.700 0.053 0.000 1.158 55 T CA -0.534 61.608 62.100 0.069 0.000 1.007 55 T CB 1.703 70.669 68.868 0.164 0.000 1.186 55 T HN 0.466 nan 8.240 nan 0.000 0.499 56 L N 2.664 123.914 121.223 0.045 0.000 2.325 56 L HA 0.634 5.041 4.340 0.112 0.000 0.281 56 L C -0.930 175.951 176.870 0.017 0.000 1.004 56 L CA -0.688 54.160 54.840 0.013 0.000 0.823 56 L CB 0.427 42.505 42.059 0.031 0.000 1.236 56 L HN 0.630 nan 8.230 nan 0.000 0.415 57 L N 2.631 123.841 121.223 -0.021 0.000 2.488 57 L HA 0.410 4.818 4.340 0.112 0.000 0.249 57 L C 1.516 178.381 176.870 -0.009 0.000 1.151 57 L CA -0.004 54.844 54.840 0.012 0.000 0.806 57 L CB 0.865 42.944 42.059 0.034 0.000 1.261 57 L HN 0.804 nan 8.230 nan 0.000 0.484 58 S N -1.365 114.365 115.700 0.050 0.000 2.555 58 S HA -0.106 4.431 4.470 0.112 0.000 0.230 58 S C 0.822 175.497 174.600 0.125 0.000 0.978 58 S CA 0.726 58.992 58.200 0.110 0.000 0.934 58 S CB -0.491 62.777 63.200 0.114 0.000 0.766 58 S HN 0.806 nan 8.310 nan 0.000 0.533 59 D N -0.443 119.955 120.400 -0.003 0.000 2.349 59 D HA 0.322 5.029 4.640 0.112 0.000 0.214 59 D C 1.384 177.381 176.300 -0.506 0.000 1.063 59 D CA 0.451 54.444 54.000 -0.012 0.000 0.847 59 D CB -0.401 40.470 40.800 0.118 0.000 0.933 59 D HN 0.499 nan 8.370 nan 0.000 0.513 60 G N 0.204 108.483 108.800 -0.869 0.000 2.175 60 G HA2 -0.308 3.720 3.960 0.112 0.000 0.244 60 G HA3 -0.308 3.720 3.960 0.112 0.000 0.244 60 G C -0.008 174.528 174.900 -0.606 0.000 0.982 60 G CA -0.165 44.116 45.100 -1.364 0.000 0.641 60 G HN 0.499 nan 8.290 nan 0.000 0.527 61 N N 0.160 118.610 118.700 -0.416 0.000 2.483 61 N HA 0.429 5.236 4.740 0.112 0.000 0.264 61 N C -0.038 175.320 175.510 -0.253 0.000 1.197 61 N CA -0.325 52.493 53.050 -0.386 0.000 0.927 61 N CB 0.531 38.817 38.487 -0.335 0.000 1.065 61 N HN 0.344 nan 8.380 nan 0.000 0.461 62 L N 4.810 125.896 121.223 -0.228 0.000 2.264 62 L HA 0.529 4.937 4.340 0.112 0.000 0.289 62 L C -1.102 175.719 176.870 -0.081 0.000 1.044 62 L CA -0.302 54.486 54.840 -0.086 0.000 0.807 62 L CB 1.028 43.100 42.059 0.021 0.000 1.192 62 L HN 0.203 nan 8.230 nan 0.000 0.425 63 V N 5.643 125.516 119.914 -0.067 0.000 3.040 63 V HA 0.496 4.683 4.120 0.112 0.000 0.312 63 V C -0.257 175.756 176.094 -0.135 0.000 1.115 63 V CA -0.681 61.521 62.300 -0.164 0.000 0.998 63 V CB 2.276 33.807 31.823 -0.487 0.000 1.042 63 V HN 0.558 nan 8.190 nan 0.000 0.433 64 I N 2.836 123.343 120.570 -0.104 0.000 2.330 64 I HA 0.431 4.668 4.170 0.112 0.000 0.289 64 I C -1.176 174.832 176.117 -0.182 0.000 1.001 64 I CA -0.323 60.939 61.300 -0.064 0.000 1.193 64 I CB 0.992 39.011 38.000 0.033 0.000 1.345 64 I HN 0.554 nan 8.210 nan 0.000 0.461 65 Y N 4.132 124.456 120.300 0.040 0.000 2.457 65 Y HA 0.277 4.895 4.550 0.115 0.000 0.333 65 Y C 0.569 176.480 175.900 0.018 0.000 1.119 65 Y CA -0.788 57.328 58.100 0.027 0.000 1.143 65 Y CB 1.072 39.541 38.460 0.016 0.000 1.230 65 Y HN 0.555 nan 8.280 nan 0.000 0.469 66 D N -0.336 120.176 120.400 0.186 0.000 2.511 66 D HA -0.005 4.702 4.640 0.112 0.000 0.276 66 D C 1.102 177.438 176.300 0.061 0.000 1.220 66 D CA -0.275 53.783 54.000 0.096 0.000 1.077 66 D CB -0.018 40.780 40.800 -0.002 0.000 1.126 66 D HN 0.804 nan 8.370 nan 0.000 0.583 67 H N -0.817 118.291 119.070 0.063 0.000 2.489 67 H HA -0.016 4.607 4.556 0.111 0.000 0.293 67 H C 0.170 175.519 175.328 0.035 0.000 1.066 67 H CA 1.056 57.130 56.048 0.043 0.000 1.305 67 H CB -0.532 29.247 29.762 0.029 0.000 1.386 67 H HN 0.353 nan 8.280 nan 0.000 0.551 68 N N 0.567 119.030 118.700 -0.396 0.000 2.270 68 N HA -0.005 4.803 4.740 0.112 0.000 0.198 68 N C -0.342 175.113 175.510 -0.091 0.000 1.117 68 N CA -0.016 52.914 53.050 -0.200 0.000 0.845 68 N CB 0.319 38.661 38.487 -0.242 0.000 0.980 68 N HN 0.218 nan 8.380 nan 0.000 0.486 69 N N -0.090 118.583 118.700 -0.045 0.000 2.829 69 N HA -0.186 4.621 4.740 0.112 0.000 0.250 69 N C -1.246 174.368 175.510 0.173 0.000 1.090 69 N CA 0.564 53.615 53.050 0.002 0.000 0.781 69 N CB -1.917 36.485 38.487 -0.142 0.000 1.124 69 N HN 0.405 nan 8.380 nan 0.000 0.559 70 N N 2.097 120.869 118.700 0.120 0.000 2.411 70 N HA 0.052 4.859 4.740 0.112 0.000 0.259 70 N C -0.209 175.413 175.510 0.187 0.000 1.103 70 N CA -0.343 52.781 53.050 0.122 0.000 0.954 70 N CB 0.568 39.070 38.487 0.026 0.000 1.085 70 N HN 0.131 nan 8.380 nan 0.000 0.485 71 D N 2.880 123.396 120.400 0.192 0.000 2.359 71 D HA -0.053 4.654 4.640 0.112 0.000 0.273 71 D C 0.571 176.858 176.300 -0.022 0.000 1.362 71 D CA -0.112 53.864 54.000 -0.040 0.000 1.010 71 D CB 0.697 41.486 40.800 -0.018 0.000 1.090 71 D HN 0.153 nan 8.370 nan 0.000 0.521 72 V N 2.650 122.557 119.914 -0.013 0.000 2.649 72 V HA 0.029 4.217 4.120 0.112 0.000 0.248 72 V C 0.369 176.556 176.094 0.155 0.000 1.054 72 V CA 0.897 63.233 62.300 0.060 0.000 1.073 72 V CB -0.532 31.328 31.823 0.060 0.000 0.699 72 V HN 0.759 nan 8.190 nan 0.000 0.463 73 W N -2.273 118.955 121.300 -0.119 0.000 3.146 73 W HA 0.581 5.314 4.660 0.121 0.000 0.319 73 W C -0.406 176.034 176.519 -0.132 0.000 1.258 73 W CA 0.155 57.446 57.345 -0.090 0.000 1.189 73 W CB 1.139 30.565 29.460 -0.057 0.000 1.412 73 W HN 0.064 nan 8.180 nan 0.000 0.567 74 G N 0.320 108.743 108.800 -0.628 0.000 2.548 74 G HA2 0.365 4.393 3.960 0.112 0.000 0.301 74 G HA3 0.365 4.393 3.960 0.112 0.000 0.301 74 G C -0.091 174.196 174.900 -1.021 0.000 1.349 74 G CA -0.098 44.627 45.100 -0.624 0.000 0.792 74 G HN 0.931 nan 8.290 nan 0.000 0.481 75 S N -0.991 114.316 115.700 -0.655 0.000 2.458 75 S HA 0.409 4.947 4.470 0.112 0.000 0.223 75 S C 1.639 175.908 174.600 -0.551 0.000 1.019 75 S CA 1.525 59.387 58.200 -0.564 0.000 0.937 75 S CB -0.019 62.946 63.200 -0.392 0.000 0.788 75 S HN 2.587 nan 8.310 nan 0.000 0.511 76 A N -0.092 122.343 122.820 -0.641 0.000 2.362 76 A HA -0.147 4.240 4.320 0.112 0.000 0.290 76 A C 0.240 177.338 177.584 -0.811 0.000 1.441 76 A CA 0.551 52.135 52.037 -0.754 0.000 0.743 76 A CB -2.312 16.465 19.000 -0.371 0.000 1.125 76 A HN 1.253 nan 8.150 nan 0.000 0.378 77 C N 2.818 121.432 119.300 -1.144 0.000 3.354 77 C HA 0.547 5.075 4.460 0.112 0.000 0.314 77 C C -0.045 174.418 174.990 -0.877 0.000 1.019 77 C CA -0.776 57.725 59.018 -0.862 0.000 1.293 77 C CB -0.987 26.501 27.740 -0.420 0.000 1.747 77 C HN 1.097 nan 8.230 nan 0.000 0.580 78 W N 3.359 124.605 121.300 -0.090 0.000 2.126 78 W HA 0.604 5.334 4.660 0.117 0.000 0.346 78 W C 0.593 177.092 176.519 -0.032 0.000 1.279 78 W CA 0.497 57.794 57.345 -0.081 0.000 1.259 78 W CB -0.066 29.367 29.460 -0.045 0.000 1.133 78 W HN 0.731 nan 8.180 nan 0.000 0.592 79 G N -0.153 108.779 108.800 0.219 0.000 3.257 79 G HA2 0.395 4.422 3.960 0.112 0.000 0.205 79 G HA3 0.395 4.422 3.960 0.112 0.000 0.205 79 G C -1.577 173.489 174.900 0.276 0.000 1.234 79 G CA -0.660 44.608 45.100 0.280 0.000 0.918 79 G HN 0.495 nan 8.290 nan 0.000 0.602 80 D N -0.892 119.673 120.400 0.275 0.000 2.268 80 D HA 0.284 4.991 4.640 0.112 0.000 0.249 80 D C 0.081 176.526 176.300 0.243 0.000 1.008 80 D CA -0.598 53.520 54.000 0.196 0.000 0.939 80 D CB 0.735 41.612 40.800 0.128 0.000 1.170 80 D HN 0.272 nan 8.370 nan 0.000 0.468 81 N N 0.333 119.138 118.700 0.176 0.000 2.374 81 N HA 0.448 5.255 4.740 0.112 0.000 0.241 81 N C 0.441 176.047 175.510 0.161 0.000 1.262 81 N CA 1.473 54.630 53.050 0.179 0.000 0.880 81 N CB 0.792 39.348 38.487 0.115 0.000 1.105 81 N HN 0.640 nan 8.380 nan 0.000 0.438 82 G N 0.216 109.125 108.800 0.181 0.000 2.564 82 G HA2 0.145 4.172 3.960 0.112 0.000 0.139 82 G HA3 0.145 4.172 3.960 0.112 0.000 0.139 82 G C -1.717 173.262 174.900 0.132 0.000 1.147 82 G CA -0.698 44.455 45.100 0.088 0.000 1.031 82 G HN 0.465 nan 8.290 nan 0.000 0.482 83 K N -0.376 120.041 120.400 0.029 0.000 2.464 83 K HA 0.699 5.087 4.320 0.112 0.000 0.253 83 K C -1.834 174.756 176.600 -0.017 0.000 0.933 83 K CA -0.661 55.690 56.287 0.107 0.000 0.801 83 K CB 2.704 35.229 32.500 0.042 0.000 1.271 83 K HN 0.449 nan 8.250 nan 0.000 0.430 84 Y N -0.168 120.163 120.300 0.052 0.000 2.698 84 Y HA 0.694 5.311 4.550 0.112 0.000 0.332 84 Y C -0.733 175.215 175.900 0.080 0.000 1.119 84 Y CA -1.180 56.962 58.100 0.069 0.000 1.109 84 Y CB 2.261 40.755 38.460 0.057 0.000 1.308 84 Y HN 0.680 nan 8.280 nan 0.000 0.499 85 A N 1.486 124.485 122.820 0.298 0.000 2.446 85 A HA 0.566 4.954 4.320 0.112 0.000 0.282 85 A C -2.004 175.723 177.584 0.239 0.000 1.102 85 A CA -0.550 51.619 52.037 0.220 0.000 0.737 85 A CB 0.641 19.745 19.000 0.174 0.000 1.212 85 A HN 0.640 nan 8.150 nan 0.000 0.434 86 L N 3.931 125.263 121.223 0.180 0.000 2.361 86 L HA 0.619 5.026 4.340 0.112 0.000 0.278 86 L C -0.269 176.716 176.870 0.191 0.000 1.113 86 L CA 0.107 55.053 54.840 0.176 0.000 0.849 86 L CB 1.197 43.336 42.059 0.133 0.000 1.155 86 L HN 0.810 nan 8.230 nan 0.000 0.452 87 V N 7.371 127.431 119.914 0.244 0.000 2.483 87 V HA 0.390 4.578 4.120 0.112 0.000 0.297 87 V C -0.901 175.320 176.094 0.211 0.000 1.027 87 V CA -0.808 61.620 62.300 0.214 0.000 0.855 87 V CB 1.781 33.731 31.823 0.213 0.000 0.995 87 V HN 0.778 nan 8.190 nan 0.000 0.424 88 L N 6.852 128.173 121.223 0.163 0.000 2.312 88 L HA 0.451 4.859 4.340 0.112 0.000 0.287 88 L C 0.411 177.356 176.870 0.126 0.000 1.091 88 L CA -0.099 54.837 54.840 0.160 0.000 0.846 88 L CB 0.693 42.819 42.059 0.110 0.000 1.219 88 L HN 0.850 nan 8.230 nan 0.000 0.439 89 Q N 3.472 123.335 119.800 0.105 0.000 2.417 89 Q HA 0.079 4.486 4.340 0.112 0.000 0.241 89 Q C 0.808 176.856 176.000 0.081 0.000 1.008 89 Q CA -0.480 55.371 55.803 0.081 0.000 0.901 89 Q CB 0.953 29.727 28.738 0.059 0.000 1.259 89 Q HN 0.459 nan 8.270 nan 0.000 0.489 90 K N 1.546 122.010 120.400 0.107 0.000 2.360 90 K HA -0.160 4.228 4.320 0.112 0.000 0.201 90 K C 0.696 177.430 176.600 0.223 0.000 1.046 90 K CA 1.120 57.514 56.287 0.179 0.000 0.940 90 K CB -0.105 32.474 32.500 0.132 0.000 0.748 90 K HN 0.687 nan 8.250 nan 0.000 0.465 91 D N -0.731 119.703 120.400 0.056 0.000 2.328 91 D HA 0.055 4.762 4.640 0.112 0.000 0.221 91 D C 1.190 177.226 176.300 -0.441 0.000 1.072 91 D CA 0.662 54.653 54.000 -0.014 0.000 0.850 91 D CB 0.218 41.010 40.800 -0.014 0.000 0.922 91 D HN 0.235 nan 8.370 nan 0.000 0.516 92 G N 0.461 108.810 108.800 -0.752 0.000 2.299 92 G HA2 -0.313 3.714 3.960 0.112 0.000 0.237 92 G HA3 -0.313 3.714 3.960 0.112 0.000 0.237 92 G C 0.480 175.087 174.900 -0.488 0.000 1.027 92 G CA -0.048 44.296 45.100 -1.259 0.000 0.619 92 G HN 0.438 nan 8.290 nan 0.000 0.513 93 R N 0.451 120.751 120.500 -0.332 0.000 2.679 93 R HA 0.461 4.869 4.340 0.112 0.000 0.268 93 R C 0.079 176.281 176.300 -0.163 0.000 1.044 93 R CA 0.771 56.687 56.100 -0.307 0.000 1.105 93 R CB 0.037 30.191 30.300 -0.242 0.000 0.989 93 R HN 0.528 nan 8.270 nan 0.000 0.447 94 F N -1.083 118.741 119.950 -0.209 0.000 2.520 94 F HA 0.682 5.261 4.527 0.087 0.000 0.322 94 F C -0.653 175.077 175.800 -0.117 0.000 1.103 94 F CA -1.263 56.666 58.000 -0.120 0.000 0.926 94 F CB 1.148 40.088 39.000 -0.100 0.000 1.154 94 F HN 0.008 nan 8.300 nan 0.000 0.453 95 V N 3.932 123.863 119.914 0.028 0.000 2.925 95 V HA 0.420 4.607 4.120 0.112 0.000 0.311 95 V C -0.304 175.710 176.094 -0.133 0.000 1.104 95 V CA -0.965 61.224 62.300 -0.185 0.000 0.954 95 V CB 2.403 34.026 31.823 -0.333 0.000 1.022 95 V HN 0.771 nan 8.190 nan 0.000 0.427 96 I N 3.619 124.065 120.570 -0.208 0.000 2.297 96 I HA 0.342 4.579 4.170 0.112 0.000 0.291 96 I C -1.068 174.971 176.117 -0.131 0.000 1.033 96 I CA -0.319 60.943 61.300 -0.063 0.000 1.253 96 I CB 0.452 38.428 38.000 -0.041 0.000 1.396 96 I HN 0.535 nan 8.210 nan 0.000 0.476 97 Y N 4.613 124.990 120.300 0.128 0.000 2.383 97 Y HA 0.368 4.984 4.550 0.111 0.000 0.344 97 Y C 1.448 177.420 175.900 0.121 0.000 0.986 97 Y CA -0.244 57.919 58.100 0.105 0.000 1.175 97 Y CB 0.954 39.449 38.460 0.058 0.000 1.152 97 Y HN 0.746 nan 8.280 nan 0.000 0.511 98 G N 5.211 114.139 108.800 0.212 0.000 3.455 98 G HA2 -0.147 3.881 3.960 0.112 0.000 0.225 98 G HA3 -0.147 3.881 3.960 0.112 0.000 0.225 98 G C -2.237 172.382 174.900 -0.468 0.000 1.138 98 G CA -1.105 44.008 45.100 0.022 0.000 0.883 98 G HN 0.455 nan 8.290 nan 0.000 0.527 99 P HA 0.160 nan 4.420 nan 0.000 0.278 99 P C 0.289 177.361 177.300 -0.379 0.000 1.268 99 P CA -0.523 62.057 63.100 -0.866 0.000 0.813 99 P CB 0.224 31.667 31.700 -0.428 0.000 1.180 100 V N 0.139 119.907 119.914 -0.244 0.000 2.686 100 V HA 0.058 4.246 4.120 0.112 0.000 0.295 100 V C 1.459 177.524 176.094 -0.048 0.000 1.057 100 V CA 0.076 62.308 62.300 -0.114 0.000 1.012 100 V CB 0.743 32.512 31.823 -0.089 0.000 1.006 100 V HN 0.504 nan 8.190 nan 0.000 0.477 101 L N 3.652 124.883 121.223 0.014 0.000 2.347 101 L HA 0.473 4.880 4.340 0.112 0.000 0.196 101 L C 0.024 176.995 176.870 0.169 0.000 1.072 101 L CA 0.933 55.821 54.840 0.081 0.000 0.817 101 L CB 0.270 42.393 42.059 0.108 0.000 1.029 101 L HN 0.681 nan 8.230 nan 0.000 0.478 102 W N -0.362 120.921 121.300 -0.028 0.000 3.032 102 W HA 0.603 5.329 4.660 0.111 0.000 0.335 102 W C -1.056 175.451 176.519 -0.021 0.000 1.154 102 W CA -0.336 56.996 57.345 -0.022 0.000 1.204 102 W CB 1.527 30.975 29.460 -0.020 0.000 1.416 102 W HN 0.102 nan 8.180 nan 0.000 0.521 103 S N 4.647 119.323 115.700 -1.706 0.000 2.552 103 S HA 0.568 5.105 4.470 0.112 0.000 0.272 103 S C -1.290 172.448 174.600 -1.436 0.000 1.150 103 S CA -0.748 56.565 58.200 -1.478 0.000 0.849 103 S CB 0.448 63.280 63.200 -0.613 0.000 1.113 103 S HN 0.539 nan 8.310 nan 0.000 0.458 104 L N 2.706 123.363 121.223 -0.942 0.000 2.473 104 L HA 0.653 5.061 4.340 0.112 0.000 0.268 104 L C 1.123 177.846 176.870 -0.245 0.000 1.215 104 L CA 0.800 55.414 54.840 -0.376 0.000 0.823 104 L CB 0.297 42.270 42.059 -0.145 0.000 1.099 104 L HN 1.142 nan 8.230 nan 0.000 0.483 105 G N 1.207 109.942 108.800 -0.110 0.000 2.428 105 G HA2 -0.047 3.981 3.960 0.112 0.000 0.681 105 G HA3 -0.047 3.981 3.960 0.112 0.000 0.681 105 G C -2.235 172.636 174.900 -0.049 0.000 1.340 105 G CA -0.666 44.385 45.100 -0.081 0.000 0.915 105 G HN 0.448 nan 8.290 nan 0.000 0.645 106 P HA -0.149 nan 4.420 nan 0.000 0.218 106 P C 0.943 178.235 177.300 -0.012 0.000 1.165 106 P CA 1.875 64.967 63.100 -0.014 0.000 0.922 106 P CB 0.000 31.692 31.700 -0.014 0.000 0.794 107 N N -1.914 116.769 118.700 -0.029 0.000 2.598 107 N HA 0.219 5.026 4.740 0.112 0.000 0.309 107 N C 1.246 176.731 175.510 -0.042 0.000 1.645 107 N CA -0.128 52.910 53.050 -0.020 0.000 0.936 107 N CB 0.254 38.733 38.487 -0.013 0.000 1.323 107 N HN 0.026 nan 8.380 nan 0.000 0.497 108 G N -0.209 108.547 108.800 -0.073 0.000 2.440 108 G HA2 -0.204 3.823 3.960 0.112 0.000 0.218 108 G HA3 -0.204 3.823 3.960 0.112 0.000 0.218 108 G C 0.735 175.559 174.900 -0.127 0.000 1.154 108 G CA 0.401 45.392 45.100 -0.183 0.000 0.767 108 G HN 0.466 nan 8.290 nan 0.000 0.552 109 C N 0.544 119.886 119.300 0.069 0.000 2.466 109 C HA 0.700 5.228 4.460 0.112 0.000 0.379 109 C C 1.472 176.515 174.990 0.089 0.000 1.251 109 C CA -0.779 58.359 59.018 0.201 0.000 2.263 109 C CB 0.603 28.509 27.740 0.278 0.000 2.511 109 C HN 0.430 nan 8.230 nan 0.000 0.573 110 R N 2.599 123.150 120.500 0.085 0.000 2.469 110 R HA 0.248 4.655 4.340 0.112 0.000 0.250 110 R C 0.504 176.827 176.300 0.040 0.000 0.909 110 R CA 0.109 56.234 56.100 0.042 0.000 1.050 110 R CB 0.161 30.474 30.300 0.021 0.000 1.256 110 R HN 0.708 nan 8.270 nan 0.000 0.550 111 R N 0.000 120.531 120.500 0.051 0.000 2.786 111 R HA 0.000 4.407 4.340 0.112 0.000 0.208 111 R CA 0.000 56.122 56.100 0.037 0.000 0.921 111 R CB 0.000 30.321 30.300 0.035 0.000 0.687 111 R HN 0.000 nan 8.270 nan 0.000 0.535