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 3dv4_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPSS LAVSAGERVT MScKSSRNQK NYLAWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTINGVQA EDLAVYYcKQ SYNLRTFGGG DATA SEQUENCE TKLELK 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 0.000 176.309 176.300 0.014 0.000 2.045 1 D CA 0.000 54.009 54.000 0.015 0.000 0.868 1 D CB 0.000 40.808 40.800 0.013 0.000 0.688 2 I N 1.696 122.275 120.570 0.015 0.000 2.496 2 I HA 0.303 4.476 4.170 0.006 0.000 0.285 2 I C 0.198 176.323 176.117 0.013 0.000 1.080 2 I CA -0.525 60.782 61.300 0.011 0.000 1.404 2 I CB 1.255 39.261 38.000 0.011 0.000 1.403 2 I HN 0.037 nan 8.210 nan 0.000 0.539 3 V N 7.734 127.658 119.914 0.016 0.000 2.409 3 V HA 0.358 4.481 4.120 0.006 0.000 0.291 3 V C -0.249 175.863 176.094 0.030 0.000 1.020 3 V CA -0.567 61.748 62.300 0.025 0.000 0.848 3 V CB 1.708 33.548 31.823 0.027 0.000 0.990 3 V HN 0.405 nan 8.190 nan 0.000 0.430 4 L N 4.995 126.237 121.223 0.033 0.000 2.280 4 L HA 0.550 4.894 4.340 0.006 0.000 0.287 4 L C 0.564 177.468 176.870 0.057 0.000 1.023 4 L CA -0.139 54.724 54.840 0.037 0.000 0.819 4 L CB 1.751 43.810 42.059 0.000 0.000 1.212 4 L HN 0.768 nan 8.230 nan 0.000 0.420 5 T N 0.040 114.635 114.554 0.068 0.000 2.744 5 T HA 0.526 4.879 4.350 0.006 0.000 0.291 5 T C -0.216 174.543 174.700 0.097 0.000 0.957 5 T CA -0.852 61.294 62.100 0.077 0.000 1.002 5 T CB 0.805 69.713 68.868 0.068 0.000 0.919 5 T HN 0.532 nan 8.240 nan 0.000 0.468 6 Q N 2.028 121.891 119.800 0.106 0.000 2.256 6 Q HA 0.606 4.950 4.340 0.006 0.000 0.257 6 Q C -0.621 175.453 176.000 0.122 0.000 0.936 6 Q CA -0.845 55.041 55.803 0.139 0.000 0.903 6 Q CB 2.015 30.846 28.738 0.154 0.000 1.263 6 Q HN 0.758 nan 8.270 nan 0.000 0.440 7 S N 2.553 118.333 115.700 0.134 0.000 2.547 7 S HA 0.653 5.127 4.470 0.006 0.000 0.281 7 S C -2.621 172.034 174.600 0.092 0.000 1.118 7 S CA -1.463 56.796 58.200 0.098 0.000 0.947 7 S CB 1.425 64.673 63.200 0.081 0.000 1.053 7 S HN 0.381 nan 8.310 nan 0.000 0.482 8 P HA 0.413 nan 4.420 nan 0.000 0.281 8 P C 0.460 177.797 177.300 0.061 0.000 1.281 8 P CA -0.509 62.625 63.100 0.057 0.000 0.811 8 P CB 0.762 32.486 31.700 0.040 0.000 1.154 9 S N -1.000 114.731 115.700 0.051 0.000 2.370 9 S HA -0.050 4.424 4.470 0.006 0.000 0.226 9 S C 1.138 175.763 174.600 0.042 0.000 1.033 9 S CA 1.379 59.608 58.200 0.048 0.000 1.011 9 S CB -0.371 62.853 63.200 0.041 0.000 0.852 9 S HN 0.723 nan 8.310 nan 0.000 0.457 10 S N -0.452 115.271 115.700 0.039 0.000 2.556 10 S HA 0.718 5.192 4.470 0.006 0.000 0.271 10 S C -1.562 173.058 174.600 0.033 0.000 1.135 10 S CA -1.028 57.195 58.200 0.037 0.000 0.858 10 S CB 1.196 64.415 63.200 0.031 0.000 1.114 10 S HN 0.421 nan 8.310 nan 0.000 0.468 11 L N 0.959 122.202 121.223 0.033 0.000 2.540 11 L HA 1.064 5.407 4.340 0.006 0.000 0.256 11 L C -1.190 175.693 176.870 0.022 0.000 1.001 11 L CA -1.062 53.791 54.840 0.022 0.000 0.843 11 L CB 1.482 43.549 42.059 0.013 0.000 1.436 11 L HN 0.823 nan 8.230 nan 0.000 0.410 12 A N 1.859 124.687 122.820 0.013 0.000 2.393 12 A HA 0.938 5.261 4.320 0.006 0.000 0.306 12 A C -0.694 176.891 177.584 0.003 0.000 1.050 12 A CA -0.179 51.865 52.037 0.012 0.000 0.724 12 A CB 1.902 20.910 19.000 0.013 0.000 1.248 12 A HN 1.574 nan 8.150 nan 0.000 0.424 13 V N -1.085 118.829 119.914 0.001 0.000 3.202 13 V HA 0.843 4.967 4.120 0.006 0.000 0.306 13 V C -0.062 176.028 176.094 -0.007 0.000 1.283 13 V CA -0.807 61.488 62.300 -0.009 0.000 1.065 13 V CB 1.281 33.091 31.823 -0.022 0.000 1.079 13 V HN 0.838 nan 8.190 nan 0.000 0.448 14 S N 0.760 116.453 115.700 -0.012 0.000 2.646 14 S HA 0.774 5.248 4.470 0.006 0.000 0.276 14 S C 0.389 174.979 174.600 -0.016 0.000 1.222 14 S CA 0.037 58.231 58.200 -0.011 0.000 1.014 14 S CB 1.416 64.609 63.200 -0.012 0.000 0.991 14 S HN 1.599 nan 8.310 nan 0.000 0.533 15 A N 0.688 123.500 122.820 -0.013 0.000 2.520 15 A HA 0.512 4.836 4.320 0.006 0.000 0.245 15 A C 1.433 179.001 177.584 -0.027 0.000 1.072 15 A CA 0.362 52.389 52.037 -0.018 0.000 0.761 15 A CB -1.078 17.916 19.000 -0.010 0.000 1.004 15 A HN 1.728 nan 8.150 nan 0.000 0.499 16 G N 1.316 110.092 108.800 -0.040 0.000 2.238 16 G HA2 -0.192 3.771 3.960 0.006 0.000 0.217 16 G HA3 -0.192 3.771 3.960 0.006 0.000 0.217 16 G C 0.126 174.993 174.900 -0.055 0.000 0.996 16 G CA 0.321 45.394 45.100 -0.046 0.000 0.632 16 G HN 1.261 nan 8.290 nan 0.000 0.503 17 E N 0.262 120.430 120.200 -0.054 0.000 2.254 17 E HA 0.678 5.032 4.350 0.006 0.000 0.261 17 E C 0.003 176.557 176.600 -0.077 0.000 1.051 17 E CA -1.061 55.304 56.400 -0.057 0.000 0.902 17 E CB 1.444 31.118 29.700 -0.043 0.000 1.168 17 E HN 0.312 nan 8.360 nan 0.000 0.423 18 R N 0.730 121.185 120.500 -0.076 0.000 2.368 18 R HA 0.394 4.737 4.340 0.006 0.000 0.302 18 R C -0.805 175.440 176.300 -0.092 0.000 1.002 18 R CA -0.595 55.448 56.100 -0.095 0.000 0.929 18 R CB 1.307 31.556 30.300 -0.084 0.000 1.073 18 R HN 0.520 nan 8.270 nan 0.000 0.464 19 V N 0.104 119.947 119.914 -0.120 0.000 2.876 19 V HA 0.712 4.836 4.120 0.006 0.000 0.312 19 V C -0.549 175.463 176.094 -0.138 0.000 1.085 19 V CA -0.695 61.536 62.300 -0.115 0.000 0.945 19 V CB 1.800 33.551 31.823 -0.119 0.000 1.017 19 V HN 0.943 nan 8.190 nan 0.000 0.428 20 T N 2.096 116.585 114.554 -0.109 0.000 2.907 20 T HA 0.862 5.216 4.350 0.006 0.000 0.292 20 T C -0.563 174.085 174.700 -0.086 0.000 1.043 20 T CA -0.750 61.282 62.100 -0.113 0.000 1.003 20 T CB 1.919 70.744 68.868 -0.073 0.000 1.084 20 T HN 1.548 nan 8.240 nan 0.000 0.483 21 M N 0.461 120.007 119.600 -0.091 0.000 2.531 21 M HA 0.719 5.203 4.480 0.006 0.000 0.286 21 M C -0.922 175.451 176.300 0.121 0.000 1.232 21 M CA -0.911 54.394 55.300 0.007 0.000 0.877 21 M CB 2.277 34.882 32.600 0.007 0.000 1.726 21 M HN 0.590 nan 8.290 nan 0.000 0.463 22 S N 0.753 116.572 115.700 0.199 0.000 2.509 22 S HA 0.697 5.170 4.470 0.006 0.000 0.297 22 S C -1.267 173.548 174.600 0.359 0.000 1.118 22 S CA -0.496 57.859 58.200 0.259 0.000 1.074 22 S CB 1.464 64.757 63.200 0.156 0.000 1.038 22 S HN 0.861 nan 8.310 nan 0.000 0.498 23 c N 6.134 124.976 118.600 0.404 0.000 2.455 23 c HA 0.587 5.160 4.570 0.006 0.000 0.321 23 c C -0.740 173.518 174.090 0.281 0.000 1.102 23 c CA -0.684 55.810 56.329 0.277 0.000 1.413 23 c CB -0.761 41.802 42.510 0.088 0.000 1.952 23 c HN 0.949 nan 8.230 nan 0.000 0.428 24 K N 3.457 123.969 120.400 0.186 0.000 2.235 24 K HA 0.494 4.818 4.320 0.006 0.000 0.266 24 K C -0.252 176.429 176.600 0.134 0.000 0.980 24 K CA 0.041 56.424 56.287 0.159 0.000 0.849 24 K CB 1.815 34.374 32.500 0.099 0.000 1.098 24 K HN 0.632 nan 8.250 nan 0.000 0.445 25 S N 0.809 116.604 115.700 0.158 0.000 2.525 25 S HA 0.087 4.561 4.470 0.006 0.000 0.290 25 S C 0.971 175.606 174.600 0.058 0.000 1.152 25 S CA -0.733 57.532 58.200 0.107 0.000 1.072 25 S CB 0.981 64.269 63.200 0.148 0.000 1.027 25 S HN 0.644 nan 8.310 nan 0.000 0.500 26 S N 4.089 119.809 115.700 0.033 0.000 2.603 26 S HA 0.093 4.567 4.470 0.006 0.000 0.229 26 S C 1.025 175.623 174.600 -0.003 0.000 0.972 26 S CA 0.699 58.908 58.200 0.016 0.000 0.935 26 S CB -0.570 62.638 63.200 0.014 0.000 0.769 26 S HN 0.981 nan 8.310 nan 0.000 0.536 27 R N 1.383 121.910 120.500 0.044 0.000 1.189 27 R HA -0.245 4.099 4.340 0.006 0.000 0.007 27 R C 0.066 176.372 176.300 0.011 0.000 0.962 27 R CA 1.535 57.649 56.100 0.025 0.000 1.986 27 R CB -1.966 28.348 30.300 0.024 0.000 0.118 27 R HN 0.569 nan 8.270 nan 0.000 0.732 28 N N 2.261 120.968 118.700 0.011 0.000 2.461 28 N HA 0.030 4.774 4.740 0.006 0.000 0.188 28 N C -0.425 175.041 175.510 -0.074 0.000 1.134 28 N CA 1.026 54.047 53.050 -0.048 0.000 0.878 28 N CB 0.246 38.677 38.487 -0.095 0.000 0.972 28 N HN 0.536 nan 8.380 nan 0.000 0.456 29 Q N -1.362 118.429 119.800 -0.014 0.000 2.478 29 Q HA -0.167 4.177 4.340 0.006 0.000 0.286 29 Q C -1.041 174.934 176.000 -0.041 0.000 1.299 29 Q CA 0.930 56.727 55.803 -0.009 0.000 0.826 29 Q CB -1.607 27.116 28.738 -0.025 0.000 1.199 29 Q HN 0.478 nan 8.270 nan 0.000 0.451 30 K N 0.687 121.071 120.400 -0.027 0.000 2.203 30 K HA 0.429 4.753 4.320 0.006 0.000 0.251 30 K C 0.009 176.693 176.600 0.140 0.000 0.944 30 K CA -0.568 55.647 56.287 -0.120 0.000 0.829 30 K CB 0.935 33.114 32.500 -0.536 0.000 1.125 30 K HN 0.028 nan 8.250 nan 0.000 0.430 31 N N 2.441 121.242 118.700 0.168 0.000 2.439 31 N HA 0.113 4.856 4.740 0.006 0.000 0.249 31 N C -0.797 174.893 175.510 0.301 0.000 1.003 31 N CA -0.196 53.056 53.050 0.336 0.000 0.942 31 N CB 0.580 39.334 38.487 0.445 0.000 1.115 31 N HN 0.483 nan 8.380 nan 0.000 0.505 32 Y N 2.435 122.875 120.300 0.233 0.000 2.734 32 Y HA 0.147 4.695 4.550 -0.003 0.000 0.353 32 Y C 0.216 176.135 175.900 0.031 0.000 1.244 32 Y CA -0.313 57.915 58.100 0.212 0.000 1.950 32 Y CB 0.049 38.657 38.460 0.246 0.000 2.028 32 Y HN 0.396 nan 8.280 nan 0.000 0.421 33 L N 1.210 122.424 121.223 -0.015 0.000 2.401 33 L HA 0.940 5.283 4.340 0.006 0.000 0.266 33 L C -1.055 175.701 176.870 -0.190 0.000 0.991 33 L CA -0.569 54.098 54.840 -0.288 0.000 0.818 33 L CB 1.711 43.234 42.059 -0.892 0.000 1.321 33 L HN 0.151 nan 8.230 nan 0.000 0.413 34 A N 2.969 125.657 122.820 -0.220 0.000 2.498 34 A HA 0.771 5.094 4.320 0.006 0.000 0.298 34 A C -2.196 175.253 177.584 -0.225 0.000 1.075 34 A CA -0.465 51.484 52.037 -0.147 0.000 0.714 34 A CB 0.872 19.816 19.000 -0.095 0.000 1.299 34 A HN 0.701 nan 8.150 nan 0.000 0.407 35 W N 0.170 121.388 121.300 -0.138 0.000 2.551 35 W HA 0.672 5.335 4.660 0.004 0.000 0.330 35 W C -1.069 175.335 176.519 -0.193 0.000 1.063 35 W CA 0.176 57.522 57.345 0.001 0.000 1.222 35 W CB 1.398 30.880 29.460 0.036 0.000 1.349 35 W HN 0.587 nan 8.180 nan 0.000 0.536 36 Y N 1.447 121.993 120.300 0.410 0.000 2.391 36 Y HA 0.277 4.830 4.550 0.005 0.000 0.341 36 Y C 0.011 176.043 175.900 0.219 0.000 0.965 36 Y CA -1.283 56.989 58.100 0.285 0.000 1.067 36 Y CB 1.961 40.606 38.460 0.309 0.000 1.199 36 Y HN 0.282 nan 8.280 nan 0.000 0.450 37 Q N 3.553 123.438 119.800 0.142 0.000 2.290 37 Q HA 0.317 4.660 4.340 0.006 0.000 0.259 37 Q C -1.267 174.672 176.000 -0.101 0.000 0.941 37 Q CA -0.756 54.931 55.803 -0.193 0.000 0.912 37 Q CB 1.482 30.060 28.738 -0.267 0.000 1.244 37 Q HN 0.802 nan 8.270 nan 0.000 0.441 38 Q N 4.134 123.833 119.800 -0.167 0.000 2.464 38 Q HA 0.282 4.625 4.340 0.006 0.000 0.256 38 Q C -1.246 174.700 176.000 -0.089 0.000 1.020 38 Q CA -0.467 55.308 55.803 -0.047 0.000 0.716 38 Q CB 1.046 29.842 28.738 0.096 0.000 1.230 38 Q HN 0.509 nan 8.270 nan 0.000 0.494 39 K N 3.251 123.608 120.400 -0.071 0.000 2.380 39 K HA 0.173 4.496 4.320 0.006 0.000 0.267 39 K C -2.372 174.217 176.600 -0.020 0.000 0.990 39 K CA -1.387 54.874 56.287 -0.042 0.000 0.946 39 K CB 0.147 32.636 32.500 -0.019 0.000 0.937 39 K HN 0.396 nan 8.250 nan 0.000 0.491 40 P HA -0.054 nan 4.420 nan 0.000 0.263 40 P C 0.247 177.546 177.300 -0.002 0.000 1.195 40 P CA 0.832 63.932 63.100 -0.001 0.000 0.762 40 P CB 0.418 32.120 31.700 0.004 0.000 0.799 41 G N 2.047 110.845 108.800 -0.003 0.000 2.179 41 G HA2 -0.258 3.705 3.960 0.006 0.000 0.257 41 G HA3 -0.258 3.705 3.960 0.006 0.000 0.257 41 G C -0.153 174.742 174.900 -0.009 0.000 1.010 41 G CA -0.088 45.008 45.100 -0.007 0.000 0.736 41 G HN 0.595 nan 8.290 nan 0.000 0.513 42 Q N -0.541 119.253 119.800 -0.011 0.000 2.484 42 Q HA 0.644 4.987 4.340 0.006 0.000 0.285 42 Q C 0.189 176.179 176.000 -0.017 0.000 1.097 42 Q CA -0.376 55.419 55.803 -0.012 0.000 0.802 42 Q CB 1.798 30.530 28.738 -0.009 0.000 1.444 42 Q HN 0.578 nan 8.270 nan 0.000 0.429 43 S N 0.354 116.043 115.700 -0.017 0.000 2.576 43 S HA 0.397 4.870 4.470 0.006 0.000 0.276 43 S C -2.340 172.256 174.600 -0.006 0.000 1.339 43 S CA -1.068 57.118 58.200 -0.023 0.000 1.039 43 S CB 0.025 63.214 63.200 -0.019 0.000 0.902 43 S HN 0.265 nan 8.310 nan 0.000 0.516 44 P HA 0.225 nan 4.420 nan 0.000 0.267 44 P C -0.676 176.689 177.300 0.110 0.000 1.200 44 P CA -0.217 62.914 63.100 0.051 0.000 0.772 44 P CB 0.356 32.052 31.700 -0.007 0.000 0.855 45 K N 2.753 123.238 120.400 0.141 0.000 2.378 45 K HA 0.408 4.732 4.320 0.006 0.000 0.252 45 K C -1.107 175.558 176.600 0.108 0.000 0.931 45 K CA -1.032 55.318 56.287 0.104 0.000 0.794 45 K CB 1.077 33.586 32.500 0.015 0.000 1.181 45 K HN 0.239 nan 8.250 nan 0.000 0.425 46 L N 5.927 127.169 121.223 0.032 0.000 2.418 46 L HA 0.137 4.480 4.340 0.006 0.000 0.274 46 L C 0.137 176.908 176.870 -0.165 0.000 1.135 46 L CA 0.441 55.153 54.840 -0.214 0.000 0.870 46 L CB 0.349 42.304 42.059 -0.173 0.000 1.154 46 L HN 0.873 nan 8.230 nan 0.000 0.462 47 L N 5.215 126.320 121.223 -0.198 0.000 2.262 47 L HA 0.311 4.654 4.340 0.006 0.000 0.197 47 L C 0.204 177.006 176.870 -0.114 0.000 1.073 47 L CA 0.359 55.100 54.840 -0.164 0.000 0.800 47 L CB 0.125 42.069 42.059 -0.191 0.000 0.987 47 L HN 0.484 nan 8.230 nan 0.000 0.470 48 I N -1.010 119.515 120.570 -0.076 0.000 2.686 48 I HA 0.261 4.434 4.170 0.006 0.000 0.295 48 I C -1.286 174.794 176.117 -0.063 0.000 1.114 48 I CA -0.878 60.375 61.300 -0.078 0.000 1.038 48 I CB 2.311 40.340 38.000 0.049 0.000 1.238 48 I HN -0.052 nan 8.210 nan 0.000 0.420 49 Y N 1.845 122.052 120.300 -0.155 0.000 2.633 49 Y HA 0.596 5.148 4.550 0.003 0.000 0.339 49 Y C -0.737 175.112 175.900 -0.085 0.000 1.045 49 Y CA -1.669 56.280 58.100 -0.251 0.000 1.098 49 Y CB 0.652 38.793 38.460 -0.532 0.000 1.296 49 Y HN 0.591 nan 8.280 nan 0.000 0.494 50 W N 1.070 122.424 121.300 0.090 0.000 5.538 50 W HA -0.261 4.414 4.660 0.026 0.000 0.377 50 W C 1.114 177.647 176.519 0.023 0.000 1.406 50 W CA 2.181 59.531 57.345 0.008 0.000 0.940 50 W CB -2.051 27.425 29.460 0.028 0.000 2.536 50 W HN 1.569 nan 8.180 nan 0.000 1.504 51 A N -2.317 120.634 122.820 0.219 0.000 2.070 51 A HA -0.421 3.902 4.320 0.006 0.000 0.231 51 A C 1.680 179.413 177.584 0.248 0.000 0.501 51 A CA 3.972 56.171 52.037 0.269 0.000 1.119 51 A CB -2.026 17.224 19.000 0.417 0.000 1.430 51 A HN 1.370 nan 8.150 nan 0.000 0.706 52 S N -2.134 113.663 115.700 0.162 0.000 2.666 52 S HA 0.423 4.896 4.470 0.006 0.000 0.239 52 S C 0.367 174.955 174.600 -0.019 0.000 1.031 52 S CA 0.892 59.143 58.200 0.086 0.000 1.015 52 S CB 0.222 63.480 63.200 0.097 0.000 0.981 52 S HN 0.905 nan 8.310 nan 0.000 0.547 53 T N 3.519 117.997 114.554 -0.127 0.000 2.729 53 T HA 0.339 4.692 4.350 0.006 0.000 0.296 53 T C -0.192 174.193 174.700 -0.525 0.000 0.928 53 T CA -0.309 61.581 62.100 -0.351 0.000 1.045 53 T CB 0.809 69.337 68.868 -0.566 0.000 0.902 53 T HN 0.297 nan 8.240 nan 0.000 0.500 54 R N 2.553 122.880 120.500 -0.289 0.000 2.340 54 R HA 0.208 4.552 4.340 0.006 0.000 0.300 54 R C 0.300 176.492 176.300 -0.181 0.000 1.069 54 R CA -0.570 55.415 56.100 -0.193 0.000 0.984 54 R CB 0.574 30.833 30.300 -0.068 0.000 1.003 54 R HN 0.569 nan 8.270 nan 0.000 0.459 55 E N 2.017 122.156 120.200 -0.101 0.000 2.392 55 E HA 0.044 4.397 4.350 0.006 0.000 0.259 55 E C -0.833 175.782 176.600 0.024 0.000 1.108 55 E CA 0.016 56.445 56.400 0.048 0.000 0.916 55 E CB 0.878 30.617 29.700 0.065 0.000 0.989 55 E HN 0.515 nan 8.360 nan 0.000 0.432 56 S N 2.109 117.836 115.700 0.045 0.000 2.546 56 S HA 0.358 4.831 4.470 0.006 0.000 0.290 56 S C 1.070 175.680 174.600 0.017 0.000 1.290 56 S CA 0.456 58.673 58.200 0.027 0.000 1.069 56 S CB 0.317 63.532 63.200 0.025 0.000 0.846 56 S HN 0.914 nan 8.310 nan 0.000 0.495 57 G N 1.639 110.450 108.800 0.019 0.000 2.241 57 G HA2 -0.261 3.703 3.960 0.006 0.000 0.244 57 G HA3 -0.261 3.703 3.960 0.006 0.000 0.244 57 G C 0.133 175.051 174.900 0.030 0.000 0.998 57 G CA -0.067 45.046 45.100 0.022 0.000 0.621 57 G HN 0.758 nan 8.290 nan 0.000 0.519 58 V N 3.223 123.151 119.914 0.024 0.000 2.508 58 V HA 0.375 4.499 4.120 0.006 0.000 0.281 58 V C -1.181 174.981 176.094 0.114 0.000 1.041 58 V CA -1.018 61.306 62.300 0.040 0.000 1.016 58 V CB 0.998 32.809 31.823 -0.019 0.000 0.984 58 V HN 0.181 nan 8.190 nan 0.000 0.478 59 P HA 0.075 nan 4.420 nan 0.000 0.266 59 P C 0.056 177.462 177.300 0.176 0.000 1.193 59 P CA -0.008 63.205 63.100 0.188 0.000 0.770 59 P CB 0.483 32.322 31.700 0.232 0.000 0.836 60 D N 0.918 121.359 120.400 0.069 0.000 2.350 60 D HA -0.133 4.510 4.640 0.006 0.000 0.216 60 D C 1.712 178.001 176.300 -0.018 0.000 0.968 60 D CA 0.667 54.686 54.000 0.031 0.000 0.894 60 D CB -0.290 40.512 40.800 0.005 0.000 0.909 60 D HN 0.481 nan 8.370 nan 0.000 0.520 61 R N 0.343 120.790 120.500 -0.090 0.000 2.285 61 R HA -0.028 4.315 4.340 0.006 0.000 0.213 61 R C -0.182 175.908 176.300 -0.350 0.000 1.068 61 R CA 0.402 56.355 56.100 -0.244 0.000 1.004 61 R CB -0.429 29.664 30.300 -0.346 0.000 0.873 61 R HN 0.046 nan 8.270 nan 0.000 0.467 62 F N 1.650 121.555 119.950 -0.076 0.000 2.411 62 F HA 0.319 4.849 4.527 0.005 0.000 0.355 62 F C -0.020 175.707 175.800 -0.122 0.000 1.117 62 F CA -0.177 57.755 58.000 -0.113 0.000 1.139 62 F CB 1.933 40.886 39.000 -0.079 0.000 1.120 62 F HN -0.184 nan 8.300 nan 0.000 0.493 63 T N 2.431 116.980 114.554 -0.008 0.000 2.937 63 T HA 0.567 4.920 4.350 0.006 0.000 0.297 63 T C 0.034 174.669 174.700 -0.107 0.000 0.991 63 T CA -0.898 61.174 62.100 -0.047 0.000 0.990 63 T CB 1.476 70.311 68.868 -0.055 0.000 0.991 63 T HN 0.784 nan 8.240 nan 0.000 0.440 64 G N 1.748 110.507 108.800 -0.068 0.000 2.389 64 G HA2 0.683 4.646 3.960 0.006 0.000 0.328 64 G HA3 0.683 4.646 3.960 0.006 0.000 0.328 64 G C -0.456 174.492 174.900 0.079 0.000 1.133 64 G CA -0.557 44.521 45.100 -0.037 0.000 0.891 64 G HN 0.893 nan 8.290 nan 0.000 0.485 65 S N -0.334 115.460 115.700 0.157 0.000 2.656 65 S HA 0.941 5.415 4.470 0.006 0.000 0.273 65 S C -0.008 174.737 174.600 0.242 0.000 1.168 65 S CA 0.031 58.327 58.200 0.160 0.000 0.817 65 S CB 1.580 64.821 63.200 0.068 0.000 1.146 65 S HN 2.588 nan 8.310 nan 0.000 0.475 66 G N 0.057 108.934 108.800 0.129 0.000 2.525 66 G HA2 0.438 4.401 3.960 0.006 0.000 0.685 66 G HA3 0.438 4.401 3.960 0.006 0.000 0.685 66 G C -0.436 174.406 174.900 -0.097 0.000 1.290 66 G CA 0.195 45.279 45.100 -0.026 0.000 0.915 66 G HN 2.467 nan 8.290 nan 0.000 0.548 67 S N -1.764 113.652 115.700 -0.473 0.000 2.636 67 S HA 0.929 5.402 4.470 0.006 0.000 0.266 67 S C 1.298 175.578 174.600 -0.532 0.000 1.147 67 S CA 0.685 58.673 58.200 -0.353 0.000 0.815 67 S CB 1.169 64.341 63.200 -0.046 0.000 1.119 67 S HN 3.110 nan 8.310 nan 0.000 0.470 68 G N 1.436 110.139 108.800 -0.161 0.000 3.181 68 G HA2 -0.375 3.588 3.960 0.006 0.000 0.322 68 G HA3 -0.375 3.588 3.960 0.006 0.000 0.322 68 G C 0.963 175.814 174.900 -0.082 0.000 1.246 68 G CA 1.905 46.951 45.100 -0.091 0.000 0.989 68 G HN 2.296 nan 8.290 nan 0.000 0.607 69 T N -2.297 112.136 114.554 -0.202 0.000 2.975 69 T HA 0.469 4.823 4.350 0.006 0.000 0.261 69 T C 0.080 174.697 174.700 -0.139 0.000 0.984 69 T CA 1.080 63.148 62.100 -0.053 0.000 0.911 69 T CB 0.719 69.576 68.868 -0.019 0.000 1.127 69 T HN 0.423 nan 8.240 nan 0.000 0.514 70 D N 0.912 121.048 120.400 -0.440 0.000 2.381 70 D HA 0.623 5.266 4.640 0.006 0.000 0.235 70 D C -1.293 174.690 176.300 -0.528 0.000 1.068 70 D CA -0.265 53.560 54.000 -0.293 0.000 0.832 70 D CB 0.990 41.695 40.800 -0.159 0.000 1.101 70 D HN 0.251 nan 8.370 nan 0.000 0.515 71 F N 0.500 120.538 119.950 0.146 0.000 2.588 71 F HA 0.637 5.165 4.527 0.002 0.000 0.314 71 F C 0.325 176.316 175.800 0.319 0.000 1.069 71 F CA -0.767 57.376 58.000 0.238 0.000 0.931 71 F CB 2.382 41.552 39.000 0.283 0.000 1.260 71 F HN -0.022 nan 8.300 nan 0.000 0.465 72 T N 2.773 117.607 114.554 0.466 0.000 2.916 72 T HA 0.539 4.893 4.350 0.006 0.000 0.298 72 T C -1.762 172.906 174.700 -0.053 0.000 1.031 72 T CA -0.489 61.749 62.100 0.230 0.000 0.993 72 T CB 1.892 70.812 68.868 0.086 0.000 1.045 72 T HN 0.439 nan 8.240 nan 0.000 0.454 73 L N 3.046 123.991 121.223 -0.462 0.000 2.305 73 L HA 0.690 5.033 4.340 0.006 0.000 0.284 73 L C -0.507 176.092 176.870 -0.452 0.000 1.013 73 L CA 0.147 54.475 54.840 -0.853 0.000 0.819 73 L CB 1.407 42.402 42.059 -1.773 0.000 1.227 73 L HN 0.632 nan 8.230 nan 0.000 0.417 74 T N 6.616 120.979 114.554 -0.318 0.000 2.792 74 T HA 0.572 4.925 4.350 0.006 0.000 0.280 74 T C -0.117 174.439 174.700 -0.241 0.000 0.990 74 T CA -0.112 61.850 62.100 -0.229 0.000 0.960 74 T CB 0.757 69.533 68.868 -0.154 0.000 0.939 74 T HN 0.418 nan 8.240 nan 0.000 0.439 75 I N 3.861 124.266 120.570 -0.275 0.000 2.330 75 I HA 0.286 4.460 4.170 0.006 0.000 0.286 75 I C 0.075 176.019 176.117 -0.290 0.000 1.025 75 I CA -0.789 60.288 61.300 -0.371 0.000 1.197 75 I CB 0.654 38.410 38.000 -0.406 0.000 1.358 75 I HN 0.415 nan 8.210 nan 0.000 0.467 76 N N 5.954 124.489 118.700 -0.275 0.000 2.439 76 N HA 0.249 4.992 4.740 0.006 0.000 0.243 76 N C 0.510 175.907 175.510 -0.188 0.000 1.088 76 N CA 0.245 53.181 53.050 -0.191 0.000 0.940 76 N CB 1.493 39.892 38.487 -0.147 0.000 1.180 76 N HN 0.948 nan 8.380 nan 0.000 0.505 77 G N 1.340 110.046 108.800 -0.156 0.000 2.734 77 G HA2 -0.214 3.750 3.960 0.006 0.000 0.277 77 G HA3 -0.214 3.750 3.960 0.006 0.000 0.277 77 G C -0.094 174.715 174.900 -0.152 0.000 1.099 77 G CA -0.636 44.387 45.100 -0.129 0.000 1.218 77 G HN 0.385 nan 8.290 nan 0.000 0.554 78 V N 2.569 122.399 119.914 -0.139 0.000 2.599 78 V HA 0.169 4.292 4.120 0.006 0.000 0.300 78 V C 0.873 176.923 176.094 -0.074 0.000 1.034 78 V CA 0.235 62.459 62.300 -0.128 0.000 1.115 78 V CB 1.235 33.005 31.823 -0.088 0.000 0.934 78 V HN 0.674 nan 8.190 nan 0.000 0.485 79 Q N 2.769 122.536 119.800 -0.054 0.000 2.215 79 Q HA 0.512 4.856 4.340 0.006 0.000 0.256 79 Q C 1.230 177.246 176.000 0.026 0.000 0.972 79 Q CA -0.060 55.737 55.803 -0.010 0.000 0.889 79 Q CB 1.821 30.559 28.738 0.001 0.000 1.281 79 Q HN 0.764 nan 8.270 nan 0.000 0.456 80 A N 1.776 124.612 122.820 0.027 0.000 1.940 80 A HA -0.236 4.087 4.320 0.006 0.000 0.219 80 A C 1.598 179.217 177.584 0.059 0.000 1.176 80 A CA 1.888 53.947 52.037 0.037 0.000 0.631 80 A CB -0.233 18.783 19.000 0.027 0.000 0.814 80 A HN 0.759 nan 8.150 nan 0.000 0.446 81 E N 0.517 120.758 120.200 0.068 0.000 2.331 81 E HA -0.140 4.214 4.350 0.006 0.000 0.199 81 E C 0.867 177.548 176.600 0.135 0.000 1.008 81 E CA 1.172 57.624 56.400 0.088 0.000 0.843 81 E CB -0.180 29.575 29.700 0.093 0.000 0.761 81 E HN 0.576 nan 8.360 nan 0.000 0.507 82 D N -0.059 120.444 120.400 0.171 0.000 2.363 82 D HA -0.027 4.616 4.640 0.006 0.000 0.220 82 D C 0.434 176.896 176.300 0.270 0.000 0.994 82 D CA 0.084 54.261 54.000 0.295 0.000 0.890 82 D CB -0.076 40.893 40.800 0.281 0.000 0.906 82 D HN 0.205 nan 8.370 nan 0.000 0.530 83 L N 0.974 122.289 121.223 0.153 0.000 2.654 83 L HA 0.232 4.576 4.340 0.006 0.000 0.271 83 L C -0.129 176.784 176.870 0.073 0.000 1.169 83 L CA 0.046 54.956 54.840 0.117 0.000 0.947 83 L CB -0.259 41.841 42.059 0.069 0.000 1.232 83 L HN -0.020 nan 8.230 nan 0.000 0.486 84 A N 3.923 126.782 122.820 0.065 0.000 2.490 84 A HA 0.555 4.878 4.320 0.006 0.000 0.292 84 A C -1.530 175.972 177.584 -0.136 0.000 1.047 84 A CA -0.594 51.379 52.037 -0.106 0.000 0.632 84 A CB 0.914 19.731 19.000 -0.305 0.000 1.323 84 A HN 0.259 nan 8.150 nan 0.000 0.448 85 V N 0.869 120.650 119.914 -0.222 0.000 2.407 85 V HA 0.466 4.589 4.120 0.006 0.000 0.278 85 V C -1.179 174.670 176.094 -0.408 0.000 1.037 85 V CA -0.091 62.066 62.300 -0.239 0.000 0.900 85 V CB 0.679 32.353 31.823 -0.248 0.000 0.983 85 V HN 0.652 nan 8.190 nan 0.000 0.459 86 Y N 4.225 124.433 120.300 -0.154 0.000 2.342 86 Y HA 0.571 5.124 4.550 0.005 0.000 0.338 86 Y C -0.401 175.520 175.900 0.035 0.000 0.965 86 Y CA -0.490 57.648 58.100 0.063 0.000 1.159 86 Y CB 1.161 39.740 38.460 0.198 0.000 1.157 86 Y HN 0.535 nan 8.280 nan 0.000 0.486 87 Y N 2.241 122.808 120.300 0.446 0.000 2.360 87 Y HA 0.471 5.024 4.550 0.005 0.000 0.337 87 Y C 0.331 176.368 175.900 0.229 0.000 1.039 87 Y CA -1.403 56.898 58.100 0.334 0.000 1.109 87 Y CB 1.099 39.743 38.460 0.307 0.000 1.201 87 Y HN 0.691 nan 8.280 nan 0.000 0.458 88 c N 2.763 121.344 118.600 -0.032 0.000 2.370 88 c HA 0.806 5.380 4.570 0.006 0.000 0.354 88 c C -0.489 173.479 174.090 -0.203 0.000 1.218 88 c CA -1.062 54.929 56.329 -0.564 0.000 2.154 88 c CB 0.753 42.587 42.510 -1.126 0.000 2.391 88 c HN 0.919 nan 8.230 nan 0.000 0.540 89 K N 2.673 122.908 120.400 -0.274 0.000 2.535 89 K HA 0.358 4.681 4.320 0.006 0.000 0.250 89 K C -0.979 175.455 176.600 -0.277 0.000 0.948 89 K CA -0.028 56.047 56.287 -0.353 0.000 0.796 89 K CB 1.768 33.878 32.500 -0.649 0.000 1.216 89 K HN 0.988 nan 8.250 nan 0.000 0.432 90 Q N 1.524 121.186 119.800 -0.229 0.000 2.286 90 Q HA 0.235 4.579 4.340 0.006 0.000 0.257 90 Q C -0.189 175.784 176.000 -0.047 0.000 0.941 90 Q CA -0.041 55.699 55.803 -0.104 0.000 0.912 90 Q CB 1.543 30.251 28.738 -0.049 0.000 1.192 90 Q HN 0.481 nan 8.270 nan 0.000 0.410 91 S N 1.498 117.253 115.700 0.092 0.000 2.754 91 S HA 0.084 4.558 4.470 0.006 0.000 0.247 91 S C 0.466 175.192 174.600 0.209 0.000 1.031 91 S CA -0.516 57.768 58.200 0.140 0.000 1.014 91 S CB -0.401 62.908 63.200 0.181 0.000 0.918 91 S HN 0.692 nan 8.310 nan 0.000 0.519 92 Y N 2.732 123.048 120.300 0.026 0.000 2.163 92 Y HA 0.225 4.773 4.550 -0.003 0.000 0.288 92 Y C 0.537 176.327 175.900 -0.184 0.000 1.136 92 Y CA 1.387 59.381 58.100 -0.176 0.000 1.147 92 Y CB 0.064 38.469 38.460 -0.092 0.000 0.987 92 Y HN 0.481 nan 8.280 nan 0.000 0.509 93 N N 0.738 119.460 118.700 0.037 0.000 2.540 93 N HA 0.309 5.052 4.740 0.006 0.000 0.275 93 N C -0.860 174.640 175.510 -0.016 0.000 1.053 93 N CA -0.053 52.975 53.050 -0.038 0.000 0.876 93 N CB 0.518 39.036 38.487 0.051 0.000 1.284 93 N HN 0.397 nan 8.380 nan 0.000 0.518 94 L N 0.345 121.544 121.223 -0.040 0.000 6.963 94 L HA -0.394 3.950 4.340 0.006 0.000 0.053 94 L C -0.419 176.431 176.870 -0.033 0.000 1.740 94 L CA 0.927 55.749 54.840 -0.029 0.000 1.613 94 L CB -0.808 41.238 42.059 -0.023 0.000 2.780 94 L HN 0.549 nan 8.230 nan 0.000 1.092 95 R N -1.080 119.387 120.500 -0.054 0.000 2.626 95 R HA 0.711 5.055 4.340 0.006 0.000 0.274 95 R C -1.507 174.710 176.300 -0.138 0.000 1.031 95 R CA -0.329 55.697 56.100 -0.123 0.000 0.898 95 R CB 2.238 32.434 30.300 -0.173 0.000 1.222 95 R HN 0.489 nan 8.270 nan 0.000 0.455 96 T N 2.052 116.478 114.554 -0.213 0.000 3.032 96 T HA 0.487 4.841 4.350 0.006 0.000 0.312 96 T C -1.113 173.440 174.700 -0.245 0.000 1.078 96 T CA -0.609 61.405 62.100 -0.143 0.000 1.028 96 T CB 0.750 69.586 68.868 -0.052 0.000 1.091 96 T HN 0.186 nan 8.240 nan 0.000 0.457 97 F N 1.476 121.375 119.950 -0.086 0.000 2.379 97 F HA 0.628 5.160 4.527 0.009 0.000 0.332 97 F C 1.380 177.171 175.800 -0.015 0.000 1.096 97 F CA -0.114 57.832 58.000 -0.090 0.000 1.105 97 F CB 0.975 39.860 39.000 -0.191 0.000 1.189 97 F HN 0.722 nan 8.300 nan 0.000 0.515 98 G N 0.481 109.421 108.800 0.235 0.000 2.621 98 G HA2 0.368 4.331 3.960 0.006 0.000 0.271 98 G HA3 0.368 4.331 3.960 0.006 0.000 0.271 98 G C 1.032 176.097 174.900 0.275 0.000 1.236 98 G CA -0.272 44.939 45.100 0.185 0.000 0.958 98 G HN 0.897 nan 8.290 nan 0.000 0.512 99 G N -1.201 107.715 108.800 0.193 0.000 2.448 99 G HA2 0.410 4.374 3.960 0.006 0.000 0.219 99 G HA3 0.410 4.374 3.960 0.006 0.000 0.219 99 G C 1.063 176.093 174.900 0.216 0.000 1.127 99 G CA 1.081 46.293 45.100 0.187 0.000 0.766 99 G HN 2.068 nan 8.290 nan 0.000 0.552 100 G N -2.197 106.695 108.800 0.153 0.000 2.719 100 G HA2 0.142 4.106 3.960 0.006 0.000 0.686 100 G HA3 0.142 4.106 3.960 0.006 0.000 0.686 100 G C -0.550 174.307 174.900 -0.072 0.000 1.201 100 G CA -0.299 44.700 45.100 -0.168 0.000 0.768 100 G HN 0.635 nan 8.290 nan 0.000 0.629 101 T N 1.799 116.325 114.554 -0.048 0.000 2.815 101 T HA 0.503 4.856 4.350 0.006 0.000 0.289 101 T C 0.314 175.056 174.700 0.069 0.000 1.000 101 T CA -0.514 61.621 62.100 0.058 0.000 0.958 101 T CB 1.374 70.329 68.868 0.146 0.000 0.944 101 T HN 0.749 nan 8.240 nan 0.000 0.442 102 K N 3.921 124.346 120.400 0.041 0.000 2.276 102 K HA 0.443 4.767 4.320 0.006 0.000 0.285 102 K C -0.689 175.969 176.600 0.096 0.000 1.062 102 K CA -0.736 55.583 56.287 0.054 0.000 0.918 102 K CB 0.382 32.895 32.500 0.022 0.000 1.055 102 K HN 0.313 nan 8.250 nan 0.000 0.477 103 L N 4.585 125.903 121.223 0.158 0.000 2.272 103 L HA 0.320 4.663 4.340 0.006 0.000 0.289 103 L C -0.977 175.955 176.870 0.104 0.000 1.032 103 L CA 0.189 55.115 54.840 0.144 0.000 0.810 103 L CB 1.150 43.346 42.059 0.229 0.000 1.205 103 L HN 0.703 nan 8.230 nan 0.000 0.422 104 E N 5.571 125.810 120.200 0.064 0.000 2.214 104 E HA 0.536 4.890 4.350 0.006 0.000 0.274 104 E C -1.206 175.418 176.600 0.039 0.000 0.977 104 E CA -0.648 55.781 56.400 0.048 0.000 0.827 104 E CB 1.922 31.642 29.700 0.033 0.000 1.130 104 E HN 0.525 nan 8.360 nan 0.000 0.394 105 L N 3.393 124.637 121.223 0.035 0.000 2.388 105 L HA 0.369 4.713 4.340 0.006 0.000 0.267 105 L C -0.039 176.842 176.870 0.018 0.000 0.995 105 L CA -0.725 54.130 54.840 0.026 0.000 0.864 105 L CB 0.572 42.650 42.059 0.032 0.000 1.216 105 L HN 0.491 nan 8.230 nan 0.000 0.430 106 K N 0.000 120.407 120.400 0.012 0.000 2.780 106 K HA 0.000 4.323 4.320 0.006 0.000 0.191 106 K CA 0.000 56.292 56.287 0.009 0.000 0.838 106 K CB 0.000 32.505 32.500 0.007 0.000 1.064 106 K HN 0.000 nan 8.250 nan 0.000 0.543