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 1kb9_1_H DATA FIRST_RESID 2 DATA SEQUENCE GPPSGKTYMG WWGHMGGPKQ KGITSYAVSP YAQKPLQGIF HNAVFNSFRR DATA SEQUENCE FKSQFLYVLI PAGIYWYWWK NGNEYNEFLY SKAGREELER VNV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.885 174.900 -0.025 0.000 0.946 2 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 3 P HA 0.489 nan 4.420 nan 0.000 0.271 3 P C -2.315 174.971 177.300 -0.024 0.000 1.216 3 P CA -0.692 62.395 63.100 -0.022 0.000 0.776 3 P CB 0.052 31.740 31.700 -0.020 0.000 0.881 4 P HA 0.125 nan 4.420 nan 0.000 0.264 4 P C -0.440 176.846 177.300 -0.023 0.000 1.193 4 P CA -0.016 63.070 63.100 -0.023 0.000 0.763 4 P CB 0.471 32.159 31.700 -0.021 0.000 0.810 5 S N 2.032 117.716 115.700 -0.026 0.000 2.525 5 S HA 0.623 5.093 4.470 0.000 0.000 0.290 5 S C 0.394 174.978 174.600 -0.026 0.000 1.152 5 S CA -0.602 57.583 58.200 -0.025 0.000 1.072 5 S CB 0.513 63.697 63.200 -0.026 0.000 1.027 5 S HN 0.539 nan 8.310 nan 0.000 0.500 6 G N 3.721 112.506 108.800 -0.025 0.000 2.491 6 G HA2 0.256 4.217 3.960 0.000 0.000 0.242 6 G HA3 0.256 4.217 3.960 0.000 0.000 0.242 6 G C -0.320 174.552 174.900 -0.046 0.000 1.266 6 G CA -0.467 44.614 45.100 -0.031 0.000 0.844 6 G HN 0.673 nan 8.290 nan 0.000 0.571 7 K N 0.877 121.235 120.400 -0.069 0.000 2.401 7 K HA 0.214 4.534 4.320 0.000 0.000 0.278 7 K C 0.951 177.450 176.600 -0.170 0.000 1.018 7 K CA 0.119 56.337 56.287 -0.114 0.000 0.981 7 K CB 0.942 33.360 32.500 -0.137 0.000 0.933 7 K HN 0.754 nan 8.250 nan 0.000 0.477 8 T N -1.456 112.984 114.554 -0.190 0.000 2.762 8 T HA 0.411 4.761 4.350 0.000 0.000 0.272 8 T C 0.456 174.930 174.700 -0.377 0.000 0.982 8 T CA -0.531 61.447 62.100 -0.204 0.000 1.013 8 T CB 0.331 69.177 68.868 -0.036 0.000 1.309 8 T HN 0.465 nan 8.240 nan 0.000 0.572 9 Y N -0.103 120.198 120.300 0.001 0.000 2.607 9 Y HA 0.557 5.107 4.550 0.000 0.000 0.266 9 Y C 0.509 176.396 175.900 -0.022 0.000 1.178 9 Y CA -0.638 57.457 58.100 -0.009 0.000 1.226 9 Y CB 0.474 38.926 38.460 -0.014 0.000 1.144 9 Y HN 0.423 nan 8.280 nan 0.000 0.528 10 M N -0.200 119.435 119.600 0.058 0.000 2.322 10 M HA 0.575 5.056 4.480 0.000 0.000 0.286 10 M C -0.379 175.924 176.300 0.004 0.000 1.111 10 M CA -0.420 54.884 55.300 0.007 0.000 0.941 10 M CB 1.371 33.968 32.600 -0.004 0.000 1.671 10 M HN 0.209 nan 8.290 nan 0.000 0.470 11 G N 3.420 112.189 108.800 -0.052 0.000 3.227 11 G HA2 0.480 4.441 3.960 0.000 0.000 0.171 11 G HA3 0.480 4.441 3.960 0.000 0.000 0.171 11 G C -1.518 173.311 174.900 -0.119 0.000 1.463 11 G CA -0.372 44.694 45.100 -0.056 0.000 1.016 11 G HN 0.729 nan 8.290 nan 0.000 0.594 12 W N -1.357 119.444 121.300 -0.833 0.000 3.018 12 W HA 0.397 5.057 4.660 0.000 0.000 0.352 12 W C -1.068 175.079 176.519 -0.621 0.000 1.230 12 W CA -1.419 55.526 57.345 -0.667 0.000 1.162 12 W CB 1.007 30.264 29.460 -0.339 0.000 1.483 12 W HN 0.423 nan 8.180 nan 0.000 0.584 13 W N 2.117 123.233 121.300 -0.308 0.000 2.534 13 W HA 0.276 4.936 4.660 0.000 0.000 0.340 13 W C 1.319 177.856 176.519 0.029 0.000 1.352 13 W CA 2.299 59.557 57.345 -0.146 0.000 1.305 13 W CB -0.510 28.891 29.460 -0.099 0.000 1.299 13 W HN 0.689 nan 8.180 nan 0.000 0.572 14 G N 1.941 110.881 108.800 0.234 0.000 2.254 14 G HA2 -0.322 3.638 3.960 0.000 0.000 0.225 14 G HA3 -0.322 3.638 3.960 0.000 0.000 0.225 14 G C -0.032 175.017 174.900 0.247 0.000 1.003 14 G CA 0.222 45.467 45.100 0.241 0.000 0.622 14 G HN 1.180 nan 8.290 nan 0.000 0.507 15 H N -3.424 115.702 119.070 0.094 0.000 3.083 15 H HA 0.652 5.208 4.556 0.000 0.000 0.217 15 H C 1.230 176.571 175.328 0.021 0.000 1.397 15 H CA -0.044 56.037 56.048 0.055 0.000 1.248 15 H CB -0.101 29.699 29.762 0.064 0.000 2.199 15 H HN 0.058 nan 8.280 nan 0.000 0.521 16 M N 1.312 120.823 119.600 -0.149 0.000 2.279 16 M HA 0.151 4.631 4.480 0.000 0.000 0.264 16 M C 1.928 178.171 176.300 -0.096 0.000 1.062 16 M CA 2.054 57.228 55.300 -0.209 0.000 1.099 16 M CB -0.358 32.102 32.600 -0.232 0.000 1.394 16 M HN 0.965 nan 8.290 nan 0.000 0.426 17 G N -1.627 107.161 108.800 -0.020 0.000 2.179 17 G HA2 -0.140 3.820 3.960 0.000 0.000 0.220 17 G HA3 -0.140 3.820 3.960 0.000 0.000 0.220 17 G C 0.491 175.399 174.900 0.014 0.000 0.990 17 G CA -0.058 45.050 45.100 0.013 0.000 0.646 17 G HN 0.870 nan 8.290 nan 0.000 0.517 18 G N 0.301 109.099 108.800 -0.003 0.000 2.588 18 G HA2 0.673 4.633 3.960 0.000 0.000 0.281 18 G HA3 0.673 4.633 3.960 0.000 0.000 0.281 18 G C -0.958 173.949 174.900 0.013 0.000 1.236 18 G CA -0.110 44.991 45.100 0.001 0.000 0.969 18 G HN 0.388 nan 8.290 nan 0.000 0.504 19 P HA 0.269 nan 4.420 nan 0.000 0.276 19 P C -0.739 176.570 177.300 0.014 0.000 1.252 19 P CA -0.509 62.600 63.100 0.015 0.000 0.802 19 P CB 1.064 32.771 31.700 0.012 0.000 1.035 20 K N 1.659 122.068 120.400 0.016 0.000 2.412 20 K HA 0.089 4.409 4.320 0.000 0.000 0.284 20 K C 0.412 177.019 176.600 0.013 0.000 1.046 20 K CA 0.184 56.481 56.287 0.016 0.000 0.999 20 K CB 0.241 32.750 32.500 0.016 0.000 0.941 20 K HN 0.425 nan 8.250 nan 0.000 0.474 21 Q N 2.507 122.315 119.800 0.012 0.000 2.241 21 Q HA 0.313 4.653 4.340 0.000 0.000 0.254 21 Q C -0.621 175.383 176.000 0.008 0.000 0.917 21 Q CA -0.304 55.504 55.803 0.009 0.000 0.919 21 Q CB 1.810 30.553 28.738 0.008 0.000 1.237 21 Q HN 0.364 nan 8.270 nan 0.000 0.434 22 K N -0.060 120.343 120.400 0.006 0.000 2.557 22 K HA 0.414 4.735 4.320 0.000 0.000 0.257 22 K C -0.179 176.424 176.600 0.006 0.000 0.933 22 K CA 0.248 56.538 56.287 0.005 0.000 0.820 22 K CB 1.399 33.903 32.500 0.007 0.000 1.330 22 K HN 0.705 nan 8.250 nan 0.000 0.432 23 G N 2.674 111.477 108.800 0.004 0.000 2.241 23 G HA2 -0.222 3.739 3.960 0.000 0.000 0.244 23 G HA3 -0.222 3.739 3.960 0.000 0.000 0.244 23 G C -0.073 174.833 174.900 0.010 0.000 0.998 23 G CA 0.227 45.332 45.100 0.008 0.000 0.621 23 G HN 0.472 nan 8.290 nan 0.000 0.519 24 I N 2.198 122.770 120.570 0.004 0.000 2.342 24 I HA 0.483 4.653 4.170 0.000 0.000 0.291 24 I C 0.033 176.139 176.117 -0.018 0.000 1.010 24 I CA -0.225 61.078 61.300 0.004 0.000 1.308 24 I CB 1.688 39.691 38.000 0.004 0.000 1.400 24 I HN -0.006 nan 8.210 nan 0.000 0.488 25 T N 4.441 118.983 114.554 -0.020 0.000 2.824 25 T HA 0.425 4.775 4.350 0.000 0.000 0.282 25 T C -0.219 174.398 174.700 -0.138 0.000 0.993 25 T CA -0.723 61.310 62.100 -0.112 0.000 0.967 25 T CB 1.477 70.277 68.868 -0.114 0.000 0.960 25 T HN 0.710 nan 8.240 nan 0.000 0.441 26 S N 2.505 118.063 115.700 -0.237 0.000 2.578 26 S HA 0.836 5.306 4.470 0.000 0.000 0.301 26 S C -1.474 172.938 174.600 -0.312 0.000 1.091 26 S CA -0.770 57.348 58.200 -0.136 0.000 1.032 26 S CB 1.012 64.184 63.200 -0.046 0.000 1.064 26 S HN 0.585 nan 8.310 nan 0.000 0.508 27 Y N -0.310 119.993 120.300 0.004 0.000 2.512 27 Y HA 0.803 5.353 4.550 0.000 0.000 0.348 27 Y C 0.206 176.108 175.900 0.003 0.000 0.990 27 Y CA -0.698 57.404 58.100 0.003 0.000 1.033 27 Y CB 2.314 40.777 38.460 0.004 0.000 1.259 27 Y HN 1.177 nan 8.280 nan 0.000 0.461 28 A N 1.008 123.922 122.820 0.157 0.000 2.609 28 A HA 0.890 5.210 4.320 0.000 0.000 0.291 28 A C -2.095 175.536 177.584 0.078 0.000 1.096 28 A CA -0.761 51.331 52.037 0.091 0.000 0.684 28 A CB 1.445 20.476 19.000 0.052 0.000 1.282 28 A HN 0.464 nan 8.150 nan 0.000 0.412 29 V N 0.754 120.702 119.914 0.057 0.000 2.709 29 V HA 0.553 4.674 4.120 0.000 0.000 0.308 29 V C 0.709 176.833 176.094 0.051 0.000 1.062 29 V CA -0.487 61.844 62.300 0.052 0.000 0.901 29 V CB 1.858 33.707 31.823 0.043 0.000 1.003 29 V HN 1.177 nan 8.190 nan 0.000 0.425 30 S N 5.324 121.064 115.700 0.066 0.000 2.573 30 S HA 0.066 4.537 4.470 0.000 0.000 0.297 30 S C -1.383 173.272 174.600 0.093 0.000 1.280 30 S CA -0.215 58.046 58.200 0.102 0.000 1.061 30 S CB 0.826 64.111 63.200 0.141 0.000 0.812 30 S HN 0.620 nan 8.310 nan 0.000 0.500 31 P HA -0.039 nan 4.420 nan 0.000 0.220 31 P C 0.431 177.700 177.300 -0.051 0.000 1.148 31 P CA 1.118 64.198 63.100 -0.034 0.000 0.803 31 P CB -0.013 31.617 31.700 -0.117 0.000 0.782 32 Y N -0.348 119.949 120.300 -0.004 0.000 2.242 32 Y HA -0.080 4.470 4.550 0.000 0.000 0.291 32 Y C 2.435 178.333 175.900 -0.002 0.000 1.137 32 Y CA 1.256 59.354 58.100 -0.003 0.000 1.181 32 Y CB -0.958 37.500 38.460 -0.004 0.000 0.989 32 Y HN -0.094 nan 8.280 nan 0.000 0.527 33 A N -0.515 122.400 122.820 0.159 0.000 2.238 33 A HA 0.026 4.346 4.320 0.000 0.000 0.208 33 A C 0.793 178.407 177.584 0.050 0.000 1.177 33 A CA 0.013 52.103 52.037 0.088 0.000 0.804 33 A CB -0.349 18.693 19.000 0.070 0.000 0.823 33 A HN 0.367 nan 8.150 nan 0.000 0.482 34 Q N -0.188 119.633 119.800 0.036 0.000 2.221 34 Q HA 0.299 4.639 4.340 0.000 0.000 0.242 34 Q C -0.385 175.617 176.000 0.004 0.000 0.940 34 Q CA -0.614 55.196 55.803 0.013 0.000 0.896 34 Q CB 1.079 29.816 28.738 -0.001 0.000 1.226 34 Q HN 0.285 nan 8.270 nan 0.000 0.463 35 K N 3.364 123.765 120.400 0.002 0.000 2.419 35 K HA 0.055 4.375 4.320 0.000 0.000 0.282 35 K C -2.028 174.567 176.600 -0.008 0.000 1.056 35 K CA -1.043 55.244 56.287 0.000 0.000 1.035 35 K CB 0.229 32.730 32.500 0.002 0.000 0.921 35 K HN 0.324 nan 8.250 nan 0.000 0.472 36 P HA -0.123 nan 4.420 nan 0.000 0.263 36 P C -0.473 176.819 177.300 -0.014 0.000 1.175 36 P CA 0.203 63.292 63.100 -0.017 0.000 0.761 36 P CB 0.360 32.055 31.700 -0.009 0.000 0.794 37 L N 2.898 124.105 121.223 -0.026 0.000 2.894 37 L HA -0.153 4.187 4.340 0.000 0.000 0.286 37 L C 1.576 178.442 176.870 -0.007 0.000 1.077 37 L CA 0.799 55.623 54.840 -0.027 0.000 1.070 37 L CB -1.218 40.816 42.059 -0.041 0.000 1.470 37 L HN 0.658 nan 8.230 nan 0.000 0.452 38 Q N 0.644 120.448 119.800 0.005 0.000 1.559 38 Q HA 0.049 4.389 4.340 0.000 0.000 0.164 38 Q C 1.211 177.255 176.000 0.072 0.000 0.668 38 Q CA 0.372 56.203 55.803 0.048 0.000 0.705 38 Q CB -0.320 28.449 28.738 0.050 0.000 1.180 38 Q HN 0.446 nan 8.270 nan 0.000 0.369 39 G N 1.484 110.305 108.800 0.036 0.000 2.920 39 G HA2 0.145 4.106 3.960 0.000 0.000 0.208 39 G HA3 0.145 4.106 3.960 0.000 0.000 0.208 39 G C 0.740 175.669 174.900 0.048 0.000 1.159 39 G CA 0.028 45.160 45.100 0.052 0.000 0.784 39 G HN 0.341 nan 8.290 nan 0.000 0.535 40 I N 0.857 121.405 120.570 -0.037 0.000 2.546 40 I HA 0.335 4.505 4.170 0.000 0.000 0.275 40 I C -0.588 175.355 176.117 -0.290 0.000 1.032 40 I CA 0.384 61.590 61.300 -0.156 0.000 2.040 40 I CB -0.811 37.040 38.000 -0.249 0.000 1.464 40 I HN -0.034 nan 8.210 nan 0.000 0.865 41 F N -0.304 119.702 119.950 0.092 0.000 2.746 41 F HA 0.158 4.685 4.527 0.000 0.000 0.311 41 F C 0.931 176.871 175.800 0.234 0.000 1.135 41 F CA -0.807 57.273 58.000 0.134 0.000 0.954 41 F CB 1.006 40.071 39.000 0.107 0.000 1.276 41 F HN 0.179 nan 8.300 nan 0.000 0.440 42 H N 0.676 119.968 119.070 0.371 0.000 4.829 42 H HA -0.282 4.274 4.556 0.000 0.000 0.080 42 H C 0.529 176.049 175.328 0.320 0.000 0.582 42 H CA 2.521 58.713 56.048 0.240 0.000 1.075 42 H CB -0.799 29.053 29.762 0.151 0.000 0.466 42 H HN 0.665 nan 8.280 nan 0.000 0.746 43 N N -0.388 118.603 118.700 0.486 0.000 2.463 43 N HA 0.431 5.171 4.740 0.000 0.000 0.183 43 N C -0.230 175.424 175.510 0.239 0.000 1.064 43 N CA 0.669 53.977 53.050 0.429 0.000 0.879 43 N CB 1.158 39.796 38.487 0.252 0.000 1.148 43 N HN 0.407 nan 8.380 nan 0.000 0.451 44 A N 0.343 123.256 122.820 0.155 0.000 3.064 44 A HA 0.594 4.914 4.320 0.000 0.000 0.339 44 A C 0.026 177.630 177.584 0.035 0.000 1.078 44 A CA -0.348 51.678 52.037 -0.018 0.000 0.869 44 A CB 0.241 19.205 19.000 -0.059 0.000 1.067 44 A HN 0.084 nan 8.150 nan 0.000 0.480 45 V N 0.978 120.954 119.914 0.105 0.000 3.474 45 V HA 0.103 4.224 4.120 0.000 0.000 0.195 45 V C 1.395 177.622 176.094 0.222 0.000 1.431 45 V CA 1.287 63.743 62.300 0.259 0.000 1.268 45 V CB -0.666 31.455 31.823 0.496 0.000 1.195 45 V HN 0.776 nan 8.190 nan 0.000 0.542 46 F N 1.665 121.685 119.950 0.117 0.000 2.325 46 F HA 0.126 4.653 4.527 0.000 0.000 0.299 46 F C 1.846 177.699 175.800 0.088 0.000 1.090 46 F CA 1.962 60.009 58.000 0.078 0.000 1.392 46 F CB -1.065 37.955 39.000 0.032 0.000 1.053 46 F HN 0.375 nan 8.300 nan 0.000 0.521 47 N N 0.580 118.767 118.700 -0.854 0.000 2.188 47 N HA -0.135 4.605 4.740 0.000 0.000 0.184 47 N C 1.229 176.622 175.510 -0.194 0.000 1.018 47 N CA 0.808 53.500 53.050 -0.598 0.000 0.858 47 N CB -0.076 38.003 38.487 -0.681 0.000 0.989 47 N HN 0.319 nan 8.380 nan 0.000 0.426 48 S N -1.602 114.037 115.700 -0.101 0.000 2.626 48 S HA 0.115 4.585 4.470 0.000 0.000 0.257 48 S C 0.209 174.907 174.600 0.163 0.000 1.288 48 S CA 0.146 58.342 58.200 -0.006 0.000 0.980 48 S CB -0.293 62.898 63.200 -0.016 0.000 0.975 48 S HN 0.411 nan 8.310 nan 0.000 0.577 49 F N -1.204 118.737 119.950 -0.014 0.000 2.825 49 F HA -0.230 4.297 4.527 0.000 0.000 0.358 49 F C 1.569 177.391 175.800 0.037 0.000 0.639 49 F CA 1.081 59.084 58.000 0.005 0.000 1.153 49 F CB -0.962 38.029 39.000 -0.015 0.000 1.610 49 F HN 0.569 nan 8.300 nan 0.000 0.305 50 R N 1.251 121.848 120.500 0.161 0.000 2.119 50 R HA 0.054 4.395 4.340 0.000 0.000 0.222 50 R C 1.492 177.867 176.300 0.125 0.000 1.088 50 R CA 1.403 57.575 56.100 0.120 0.000 0.984 50 R CB -0.184 30.151 30.300 0.059 0.000 0.884 50 R HN 0.074 nan 8.270 nan 0.000 0.447 51 R N -0.384 120.182 120.500 0.110 0.000 3.907 51 R HA 0.158 4.498 4.340 0.000 0.000 0.241 51 R C -0.608 175.814 176.300 0.204 0.000 1.784 51 R CA 0.178 56.344 56.100 0.110 0.000 1.509 51 R CB -0.979 29.355 30.300 0.056 0.000 1.275 51 R HN 0.344 nan 8.270 nan 0.000 0.642 52 F N -2.229 117.768 119.950 0.079 0.000 3.146 52 F HA 0.195 4.722 4.527 0.000 0.000 0.395 52 F C 1.291 177.193 175.800 0.170 0.000 1.103 52 F CA -0.285 57.786 58.000 0.120 0.000 0.950 52 F CB 0.400 39.446 39.000 0.076 0.000 1.495 52 F HN 0.065 nan 8.300 nan 0.000 0.521 53 K N -0.365 120.196 120.400 0.268 0.000 2.314 53 K HA 0.082 4.402 4.320 0.000 0.000 0.198 53 K C 1.368 178.172 176.600 0.340 0.000 1.045 53 K CA 1.417 57.808 56.287 0.173 0.000 0.988 53 K CB 0.209 32.766 32.500 0.094 0.000 0.783 53 K HN 0.143 nan 8.250 nan 0.000 0.484 54 S N 0.454 116.305 115.700 0.251 0.000 2.470 54 S HA 0.039 4.509 4.470 0.000 0.000 0.222 54 S C 1.472 176.227 174.600 0.258 0.000 1.024 54 S CA 0.248 58.581 58.200 0.222 0.000 0.931 54 S CB 0.260 63.552 63.200 0.154 0.000 0.791 54 S HN 0.278 nan 8.310 nan 0.000 0.513 55 Q N 0.751 120.663 119.800 0.186 0.000 2.297 55 Q HA 0.174 4.514 4.340 0.000 0.000 0.203 55 Q C 1.886 177.912 176.000 0.044 0.000 0.931 55 Q CA 0.447 56.320 55.803 0.116 0.000 0.885 55 Q CB -0.570 28.031 28.738 -0.229 0.000 0.991 55 Q HN 0.761 nan 8.270 nan 0.000 0.498 56 F N 0.194 120.050 119.950 -0.157 0.000 2.184 56 F HA -0.203 4.324 4.527 0.000 0.000 0.301 56 F C 1.675 177.454 175.800 -0.035 0.000 1.076 56 F CA 0.951 58.925 58.000 -0.043 0.000 1.295 56 F CB -0.572 38.528 39.000 0.167 0.000 1.026 56 F HN -0.070 nan 8.300 nan 0.000 0.494 57 L N -0.678 120.007 121.223 -0.897 0.000 2.093 57 L HA -0.188 4.153 4.340 0.000 0.000 0.208 57 L C 2.445 179.020 176.870 -0.492 0.000 1.085 57 L CA 1.354 55.669 54.840 -0.875 0.000 0.755 57 L CB -0.940 40.584 42.059 -0.892 0.000 0.904 57 L HN 0.188 nan 8.230 nan 0.000 0.435 58 Y N -1.019 119.153 120.300 -0.213 0.000 2.333 58 Y HA -0.182 4.369 4.550 0.000 0.000 0.290 58 Y C 2.367 178.209 175.900 -0.097 0.000 1.144 58 Y CA 0.734 58.757 58.100 -0.129 0.000 1.228 58 Y CB -0.384 38.009 38.460 -0.112 0.000 0.985 58 Y HN -0.076 nan 8.280 nan 0.000 0.542 59 V N -0.980 118.951 119.914 0.030 0.000 2.436 59 V HA -0.174 3.946 4.120 0.000 0.000 0.240 59 V C 2.210 178.322 176.094 0.029 0.000 1.040 59 V CA 0.700 63.023 62.300 0.038 0.000 1.052 59 V CB -0.548 31.307 31.823 0.053 0.000 0.707 59 V HN 0.259 nan 8.190 nan 0.000 0.469 60 L N -0.002 121.214 121.223 -0.013 0.000 2.012 60 L HA -0.178 4.162 4.340 0.000 0.000 0.210 60 L C 2.386 179.239 176.870 -0.028 0.000 1.073 60 L CA 2.263 57.094 54.840 -0.015 0.000 0.748 60 L CB -0.772 41.258 42.059 -0.049 0.000 0.891 60 L HN 0.299 nan 8.230 nan 0.000 0.431 61 I N 0.014 120.537 120.570 -0.078 0.000 2.127 61 I HA -0.251 3.919 4.170 0.000 0.000 0.241 61 I C -0.264 175.884 176.117 0.050 0.000 1.075 61 I CA 1.421 62.697 61.300 -0.040 0.000 1.334 61 I CB -1.619 36.330 38.000 -0.085 0.000 1.040 61 I HN 0.218 nan 8.210 nan 0.000 0.405 62 P HA -0.097 nan 4.420 nan 0.000 0.219 62 P C 1.456 178.919 177.300 0.272 0.000 1.150 62 P CA 1.505 64.719 63.100 0.191 0.000 0.814 62 P CB 0.022 31.809 31.700 0.146 0.000 0.787 63 A N -0.027 122.896 122.820 0.172 0.000 1.873 63 A HA -0.059 4.261 4.320 0.000 0.000 0.215 63 A C 2.479 180.206 177.584 0.238 0.000 1.186 63 A CA 2.034 54.185 52.037 0.190 0.000 0.616 63 A CB -1.893 17.170 19.000 0.105 0.000 0.823 63 A HN 0.251 nan 8.150 nan 0.000 0.442 64 G N 0.206 109.084 108.800 0.129 0.000 2.459 64 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 64 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 64 G C 1.535 176.525 174.900 0.149 0.000 1.183 64 G CA 1.198 46.334 45.100 0.060 0.000 0.776 64 G HN 0.473 nan 8.290 nan 0.000 0.552 65 I N -0.744 119.932 120.570 0.176 0.000 2.151 65 I HA -0.257 3.913 4.170 0.000 0.000 0.243 65 I C 2.515 178.770 176.117 0.231 0.000 1.080 65 I CA 1.320 62.723 61.300 0.172 0.000 1.339 65 I CB -0.291 37.762 38.000 0.090 0.000 1.039 65 I HN 0.149 nan 8.210 nan 0.000 0.409 66 Y N -1.120 119.375 120.300 0.324 0.000 2.314 66 Y HA -0.239 4.311 4.550 0.000 0.000 0.293 66 Y C 2.270 178.437 175.900 0.445 0.000 1.129 66 Y CA 1.464 59.809 58.100 0.408 0.000 1.201 66 Y CB -0.400 38.240 38.460 0.300 0.000 0.999 66 Y HN 0.233 nan 8.280 nan 0.000 0.541 67 W N -0.856 120.657 121.300 0.355 0.000 2.381 67 W HA -0.246 4.414 4.660 0.000 0.000 0.301 67 W C 1.825 178.593 176.519 0.415 0.000 1.205 67 W CA 1.542 59.085 57.345 0.331 0.000 1.285 67 W CB -0.763 28.804 29.460 0.179 0.000 1.133 67 W HN 0.039 nan 8.180 nan 0.000 0.521 68 Y N -0.766 119.699 120.300 0.274 0.000 2.145 68 Y HA -0.243 4.308 4.550 0.000 0.000 0.286 68 Y C 2.201 178.137 175.900 0.060 0.000 1.145 68 Y CA 1.458 59.594 58.100 0.059 0.000 1.148 68 Y CB -1.745 36.803 38.460 0.148 0.000 0.981 68 Y HN 0.115 nan 8.280 nan 0.000 0.507 69 W N -0.102 121.276 121.300 0.129 0.000 2.342 69 W HA -0.250 4.410 4.660 0.001 0.000 0.297 69 W C 2.544 179.096 176.519 0.055 0.000 1.213 69 W CA 1.358 58.720 57.345 0.029 0.000 1.251 69 W CB -1.099 28.337 29.460 -0.040 0.000 1.136 69 W HN 0.343 nan 8.180 nan 0.000 0.526 70 W N 1.590 122.872 121.300 -0.031 0.000 2.379 70 W HA -0.191 4.469 4.660 0.000 0.000 0.307 70 W C 1.979 178.374 176.519 -0.207 0.000 1.200 70 W CA 1.448 58.682 57.345 -0.184 0.000 1.297 70 W CB -0.445 28.943 29.460 -0.120 0.000 1.140 70 W HN -0.282 nan 8.180 nan 0.000 0.507 71 K N 0.634 120.728 120.400 -0.511 0.000 2.032 71 K HA -0.248 4.072 4.320 0.000 0.000 0.209 71 K C 1.819 178.162 176.600 -0.428 0.000 1.048 71 K CA 1.498 57.414 56.287 -0.617 0.000 0.927 71 K CB -1.063 31.009 32.500 -0.713 0.000 0.712 71 K HN 0.288 nan 8.250 nan 0.000 0.441 72 N N 0.508 119.047 118.700 -0.268 0.000 2.043 72 N HA -0.148 4.593 4.740 0.000 0.000 0.193 72 N C 1.910 177.336 175.510 -0.141 0.000 1.037 72 N CA 1.760 54.710 53.050 -0.166 0.000 0.851 72 N CB -0.229 38.215 38.487 -0.071 0.000 1.027 72 N HN 0.243 nan 8.380 nan 0.000 0.422 73 G N 0.254 108.946 108.800 -0.180 0.000 2.432 73 G HA2 -0.266 3.695 3.960 0.000 0.000 0.219 73 G HA3 -0.266 3.695 3.960 0.000 0.000 0.219 73 G C 1.602 176.361 174.900 -0.234 0.000 1.135 73 G CA 0.738 45.753 45.100 -0.142 0.000 0.767 73 G HN 0.399 nan 8.290 nan 0.000 0.550 74 N N 0.495 118.879 118.700 -0.527 0.000 2.135 74 N HA -0.049 4.691 4.740 0.000 0.000 0.186 74 N C 2.158 177.533 175.510 -0.226 0.000 1.027 74 N CA 1.332 54.069 53.050 -0.520 0.000 0.849 74 N CB -0.147 37.845 38.487 -0.825 0.000 1.002 74 N HN 0.436 nan 8.380 nan 0.000 0.425 75 E N -1.231 118.862 120.200 -0.178 0.000 2.153 75 E HA -0.215 4.135 4.350 0.000 0.000 0.194 75 E C 1.233 177.877 176.600 0.074 0.000 0.988 75 E CA 0.692 57.059 56.400 -0.055 0.000 0.811 75 E CB -0.149 29.506 29.700 -0.074 0.000 0.746 75 E HN 0.486 nan 8.360 nan 0.000 0.466 76 Y N 2.010 122.277 120.300 -0.055 0.000 2.263 76 Y HA -0.133 4.418 4.550 0.000 0.000 0.292 76 Y C 1.949 177.920 175.900 0.119 0.000 1.130 76 Y CA 1.203 59.327 58.100 0.040 0.000 1.179 76 Y CB -0.232 38.228 38.460 0.000 0.000 0.998 76 Y HN -0.021 nan 8.280 nan 0.000 0.532 77 N N 0.521 119.209 118.700 -0.021 0.000 2.188 77 N HA -0.219 4.521 4.740 0.000 0.000 0.184 77 N C 1.884 177.428 175.510 0.058 0.000 1.018 77 N CA 1.414 54.446 53.050 -0.029 0.000 0.858 77 N CB -0.197 38.279 38.487 -0.019 0.000 0.989 77 N HN 0.611 nan 8.380 nan 0.000 0.426 78 E N -0.492 119.732 120.200 0.039 0.000 2.077 78 E HA -0.187 4.163 4.350 0.000 0.000 0.193 78 E C 1.872 178.521 176.600 0.081 0.000 0.989 78 E CA 0.854 57.289 56.400 0.059 0.000 0.800 78 E CB -0.212 29.509 29.700 0.037 0.000 0.746 78 E HN 0.361 nan 8.360 nan 0.000 0.452 79 F N 1.221 121.136 119.950 -0.059 0.000 2.102 79 F HA -0.162 4.365 4.527 0.000 0.000 0.298 79 F C 1.833 177.547 175.800 -0.143 0.000 1.105 79 F CA 1.335 59.291 58.000 -0.074 0.000 1.239 79 F CB -0.352 38.622 39.000 -0.043 0.000 0.991 79 F HN -0.018 nan 8.300 nan 0.000 0.474 80 L N -0.952 120.019 121.223 -0.420 0.000 2.129 80 L HA -0.267 4.073 4.340 0.000 0.000 0.212 80 L C 1.659 178.114 176.870 -0.693 0.000 1.087 80 L CA 1.411 55.853 54.840 -0.663 0.000 0.757 80 L CB -0.790 40.907 42.059 -0.602 0.000 0.896 80 L HN 0.215 nan 8.230 nan 0.000 0.434 81 Y N -0.780 119.358 120.300 -0.270 0.000 2.493 81 Y HA 0.088 4.638 4.550 0.000 0.000 0.275 81 Y C 1.517 177.316 175.900 -0.168 0.000 1.183 81 Y CA -0.457 57.529 58.100 -0.189 0.000 1.258 81 Y CB 0.054 38.436 38.460 -0.130 0.000 1.108 81 Y HN 0.112 nan 8.280 nan 0.000 0.521 82 S N -1.416 114.190 115.700 -0.157 0.000 2.730 82 S HA 0.289 4.759 4.470 0.000 0.000 0.284 82 S C 1.137 175.628 174.600 -0.182 0.000 1.153 82 S CA -0.893 57.235 58.200 -0.120 0.000 0.995 82 S CB 1.820 64.968 63.200 -0.086 0.000 1.058 82 S HN 0.181 nan 8.310 nan 0.000 0.552 83 K N 0.467 120.799 120.400 -0.113 0.000 2.009 83 K HA -0.113 4.208 4.320 0.000 0.000 0.210 83 K C 2.437 178.949 176.600 -0.147 0.000 1.049 83 K CA 1.441 57.663 56.287 -0.108 0.000 0.929 83 K CB -0.889 31.577 32.500 -0.057 0.000 0.714 83 K HN 0.750 nan 8.250 nan 0.000 0.440 84 A N 0.743 123.489 122.820 -0.123 0.000 1.986 84 A HA -0.146 4.175 4.320 0.000 0.000 0.220 84 A C 2.074 179.495 177.584 -0.271 0.000 1.171 84 A CA 2.086 54.069 52.037 -0.090 0.000 0.640 84 A CB -0.709 18.336 19.000 0.076 0.000 0.811 84 A HN 0.480 nan 8.150 nan 0.000 0.451 85 G N -0.837 107.558 108.800 -0.674 0.000 3.233 85 G HA2 0.177 4.137 3.960 0.000 0.000 0.234 85 G HA3 0.177 4.137 3.960 0.000 0.000 0.234 85 G C 1.233 175.788 174.900 -0.575 0.000 1.137 85 G CA 0.424 44.899 45.100 -1.043 0.000 0.763 85 G HN 0.732 nan 8.290 nan 0.000 0.549 86 R N 0.273 120.547 120.500 -0.377 0.000 2.241 86 R HA 0.085 4.425 4.340 0.000 0.000 0.224 86 R C 1.742 177.919 176.300 -0.206 0.000 1.101 86 R CA 1.433 57.363 56.100 -0.284 0.000 0.995 86 R CB -0.197 29.985 30.300 -0.197 0.000 0.870 86 R HN 0.398 nan 8.270 nan 0.000 0.463 87 E N 1.186 121.287 120.200 -0.165 0.000 2.051 87 E HA -0.213 4.137 4.350 0.000 0.000 0.189 87 E C 1.864 178.414 176.600 -0.083 0.000 0.979 87 E CA 1.129 57.473 56.400 -0.094 0.000 0.803 87 E CB 0.113 29.782 29.700 -0.051 0.000 0.761 87 E HN 0.499 nan 8.360 nan 0.000 0.451 88 E N 0.516 120.665 120.200 -0.085 0.000 2.150 88 E HA -0.180 4.170 4.350 0.000 0.000 0.193 88 E C 2.116 178.659 176.600 -0.095 0.000 0.985 88 E CA 0.657 57.042 56.400 -0.026 0.000 0.814 88 E CB -0.162 29.597 29.700 0.099 0.000 0.752 88 E HN 0.247 nan 8.360 nan 0.000 0.466 89 L N 1.267 122.357 121.223 -0.221 0.000 2.012 89 L HA -0.199 4.141 4.340 0.000 0.000 0.210 89 L C 1.852 178.621 176.870 -0.170 0.000 1.073 89 L CA 2.117 56.789 54.840 -0.281 0.000 0.748 89 L CB -0.782 41.009 42.059 -0.447 0.000 0.891 89 L HN 0.313 nan 8.230 nan 0.000 0.431 90 E N -0.632 119.487 120.200 -0.134 0.000 2.204 90 E HA -0.263 4.088 4.350 0.000 0.000 0.195 90 E C 2.183 178.754 176.600 -0.048 0.000 0.990 90 E CA 0.940 57.291 56.400 -0.082 0.000 0.821 90 E CB 0.025 29.684 29.700 -0.068 0.000 0.750 90 E HN 0.462 nan 8.360 nan 0.000 0.477 91 R N 0.775 121.252 120.500 -0.039 0.000 2.055 91 R HA -0.108 4.232 4.340 0.000 0.000 0.228 91 R C 2.482 178.785 176.300 0.005 0.000 1.143 91 R CA 1.595 57.690 56.100 -0.008 0.000 0.945 91 R CB -0.092 30.213 30.300 0.008 0.000 0.841 91 R HN 0.171 nan 8.270 nan 0.000 0.429 92 V N -0.267 119.654 119.914 0.011 0.000 3.041 92 V HA -0.036 4.084 4.120 0.000 0.000 0.260 92 V C 1.648 177.754 176.094 0.021 0.000 1.105 92 V CA 1.250 63.572 62.300 0.037 0.000 1.125 92 V CB -0.741 31.135 31.823 0.088 0.000 0.730 92 V HN 0.259 nan 8.190 nan 0.000 0.479 93 N N 1.657 120.349 118.700 -0.013 0.000 2.027 93 N HA -0.093 4.647 4.740 0.000 0.000 0.185 93 N C 0.765 176.282 175.510 0.012 0.000 1.101 93 N CA 1.799 54.844 53.050 -0.008 0.000 0.903 93 N CB -0.797 37.669 38.487 -0.036 0.000 1.041 93 N HN 0.361 nan 8.380 nan 0.000 0.430 94 V N 0.000 119.917 119.914 0.006 0.000 2.409 94 V HA 0.000 4.120 4.120 0.000 0.000 0.244 94 V CA 0.000 62.307 62.300 0.011 0.000 1.235 94 V CB 0.000 31.827 31.823 0.006 0.000 1.184 94 V HN 0.000 nan 8.190 nan 0.000 0.556