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 3fru_1_D DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NFLNcYVSQF HPPQIEIELL KNGKKIPNIE DATA SEQUENCE MSDLSFSKDW SFYILAHTEF TPTETDVYAc RVKHVTLKEP KTVTWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.122 176.117 0.008 0.000 1.063 1 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 1 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 2 Q N 5.588 125.425 119.800 0.061 0.000 2.257 2 Q HA 0.647 4.987 4.340 -0.000 0.000 0.262 2 Q C -1.433 174.663 176.000 0.160 0.000 0.997 2 Q CA -0.992 54.895 55.803 0.140 0.000 0.873 2 Q CB 2.295 31.107 28.738 0.122 0.000 1.312 2 Q HN 0.363 nan 8.270 nan 0.000 0.450 3 K N 1.431 121.977 120.400 0.245 0.000 2.581 3 K HA 0.298 4.618 4.320 -0.000 0.000 0.249 3 K C -1.355 175.374 176.600 0.215 0.000 0.966 3 K CA -0.479 55.932 56.287 0.206 0.000 0.811 3 K CB 2.067 34.692 32.500 0.209 0.000 1.223 3 K HN 0.609 nan 8.250 nan 0.000 0.438 4 T N 2.420 117.065 114.554 0.152 0.000 2.907 4 T HA 0.211 4.561 4.350 -0.000 0.000 0.298 4 T C -2.054 172.683 174.700 0.060 0.000 1.017 4 T CA -1.380 60.782 62.100 0.103 0.000 1.118 4 T CB 0.255 69.174 68.868 0.085 0.000 0.948 4 T HN 0.306 nan 8.240 nan 0.000 0.531 5 P HA 0.152 nan 4.420 nan 0.000 0.271 5 P C -0.679 176.629 177.300 0.013 0.000 1.218 5 P CA -0.448 62.642 63.100 -0.018 0.000 0.780 5 P CB 0.598 32.148 31.700 -0.250 0.000 0.901 6 Q N 2.097 121.926 119.800 0.048 0.000 2.230 6 Q HA 0.600 4.940 4.340 -0.000 0.000 0.253 6 Q C -1.188 174.823 176.000 0.018 0.000 0.919 6 Q CA -0.533 55.294 55.803 0.040 0.000 0.908 6 Q CB 0.784 29.554 28.738 0.054 0.000 1.245 6 Q HN 0.372 nan 8.270 nan 0.000 0.437 7 I N 3.268 123.858 120.570 0.034 0.000 2.534 7 I HA 0.330 4.500 4.170 -0.000 0.000 0.288 7 I C -1.068 175.107 176.117 0.096 0.000 1.077 7 I CA -0.739 60.583 61.300 0.038 0.000 1.051 7 I CB 2.179 40.187 38.000 0.014 0.000 1.234 7 I HN 0.675 nan 8.210 nan 0.000 0.425 8 Q N 5.176 125.066 119.800 0.149 0.000 2.285 8 Q HA 0.616 4.956 4.340 -0.000 0.000 0.269 8 Q C -1.403 174.724 176.000 0.212 0.000 1.030 8 Q CA -0.723 55.222 55.803 0.236 0.000 0.788 8 Q CB 3.642 32.593 28.738 0.354 0.000 1.266 8 Q HN 0.394 nan 8.270 nan 0.000 0.438 9 V N 3.325 123.368 119.914 0.216 0.000 2.495 9 V HA 0.691 4.811 4.120 -0.000 0.000 0.298 9 V C -0.992 175.275 176.094 0.289 0.000 1.031 9 V CA -0.702 61.660 62.300 0.103 0.000 0.871 9 V CB 0.509 32.426 31.823 0.156 0.000 0.988 9 V HN 0.763 nan 8.190 nan 0.000 0.432 10 Y N 1.316 121.680 120.300 0.107 0.000 2.713 10 Y HA 0.763 5.313 4.550 0.000 0.000 0.335 10 Y C -0.288 175.588 175.900 -0.040 0.000 1.222 10 Y CA -1.133 57.069 58.100 0.170 0.000 1.061 10 Y CB 1.022 39.581 38.460 0.166 0.000 1.314 10 Y HN 0.599 nan 8.280 nan 0.000 0.453 11 S N 0.552 116.425 115.700 0.288 0.000 2.687 11 S HA 0.493 4.963 4.470 -0.000 0.000 0.283 11 S C 0.647 175.371 174.600 0.207 0.000 1.170 11 S CA -0.363 57.925 58.200 0.147 0.000 1.008 11 S CB 2.171 65.522 63.200 0.253 0.000 1.026 11 S HN 1.002 nan 8.310 nan 0.000 0.541 12 R N 0.333 120.898 120.500 0.109 0.000 2.062 12 R HA 0.075 4.415 4.340 -0.000 0.000 0.226 12 R C 0.306 176.509 176.300 -0.162 0.000 1.125 12 R CA 1.100 57.156 56.100 -0.073 0.000 0.966 12 R CB -0.142 30.023 30.300 -0.225 0.000 0.861 12 R HN 0.779 nan 8.270 nan 0.000 0.433 13 H N -0.543 118.625 119.070 0.164 0.000 2.651 13 H HA 0.342 4.898 4.556 -0.000 0.000 0.353 13 H C -2.307 173.099 175.328 0.131 0.000 1.178 13 H CA -2.898 53.223 56.048 0.122 0.000 1.224 13 H CB 1.036 30.868 29.762 0.115 0.000 1.702 13 H HN -0.005 nan 8.280 nan 0.000 0.550 14 P HA 0.011 nan 4.420 nan 0.000 0.262 14 P C -2.265 175.141 177.300 0.177 0.000 1.199 14 P CA -0.672 62.531 63.100 0.173 0.000 0.763 14 P CB -0.257 31.512 31.700 0.115 0.000 0.790 15 P HA 0.148 nan 4.420 nan 0.000 0.271 15 P C -0.665 176.706 177.300 0.118 0.000 1.216 15 P CA 0.205 63.426 63.100 0.202 0.000 0.776 15 P CB 1.172 33.100 31.700 0.380 0.000 0.881 16 E N 1.472 121.711 120.200 0.065 0.000 2.291 16 E HA 0.216 4.566 4.350 -0.000 0.000 0.276 16 E C -0.677 175.921 176.600 -0.003 0.000 0.896 16 E CA -0.910 55.507 56.400 0.029 0.000 0.774 16 E CB 1.218 30.926 29.700 0.013 0.000 1.227 16 E HN 0.357 nan 8.360 nan 0.000 0.413 17 N N 0.936 119.642 118.700 0.009 0.000 2.357 17 N HA 0.037 4.777 4.740 -0.000 0.000 0.257 17 N C 1.091 176.583 175.510 -0.030 0.000 1.250 17 N CA 1.705 54.753 53.050 -0.004 0.000 0.862 17 N CB 0.892 39.389 38.487 0.017 0.000 1.066 17 N HN 0.942 nan 8.380 nan 0.000 0.468 18 G N 0.792 109.559 108.800 -0.055 0.000 2.179 18 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 18 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 18 G C 0.197 175.050 174.900 -0.078 0.000 0.977 18 G CA 0.373 45.439 45.100 -0.057 0.000 0.641 18 G HN 0.536 nan 8.290 nan 0.000 0.533 19 K N 1.489 121.828 120.400 -0.102 0.000 2.265 19 K HA 0.600 4.920 4.320 -0.000 0.000 0.267 19 K C -2.373 174.126 176.600 -0.168 0.000 0.994 19 K CA -2.262 53.964 56.287 -0.102 0.000 0.860 19 K CB 1.604 34.064 32.500 -0.067 0.000 1.099 19 K HN -0.001 nan 8.250 nan 0.000 0.448 20 P HA 0.035 nan 4.420 nan 0.000 0.265 20 P C -0.726 176.444 177.300 -0.217 0.000 1.193 20 P CA 0.000 62.967 63.100 -0.222 0.000 0.765 20 P CB 0.611 32.214 31.700 -0.162 0.000 0.823 21 N N 1.313 119.806 118.700 -0.346 0.000 3.522 21 N HA 0.490 5.230 4.740 -0.000 0.000 0.328 21 N C -1.801 173.488 175.510 -0.368 0.000 1.623 21 N CA -0.375 52.589 53.050 -0.143 0.000 0.812 21 N CB 0.887 39.307 38.487 -0.112 0.000 2.008 21 N HN 0.070 nan 8.380 nan 0.000 0.601 22 F N 0.835 120.907 119.950 0.205 0.000 2.561 22 F HA 0.500 5.027 4.527 0.000 0.000 0.313 22 F C -0.302 175.506 175.800 0.013 0.000 1.126 22 F CA -0.713 57.381 58.000 0.157 0.000 0.918 22 F CB 1.644 40.664 39.000 0.033 0.000 1.199 22 F HN 0.222 nan 8.300 nan 0.000 0.444 23 L N 4.431 125.521 121.223 -0.222 0.000 2.282 23 L HA 0.599 4.939 4.340 -0.000 0.000 0.288 23 L C -1.025 175.600 176.870 -0.409 0.000 1.033 23 L CA -0.107 54.281 54.840 -0.755 0.000 0.807 23 L CB 0.609 41.717 42.059 -1.585 0.000 1.209 23 L HN 0.478 nan 8.230 nan 0.000 0.423 24 N N 3.810 122.237 118.700 -0.455 0.000 2.321 24 N HA 0.423 5.163 4.740 -0.000 0.000 0.299 24 N C -1.541 173.687 175.510 -0.471 0.000 1.048 24 N CA -0.351 52.448 53.050 -0.418 0.000 0.836 24 N CB 1.956 40.082 38.487 -0.603 0.000 1.269 24 N HN 0.655 nan 8.380 nan 0.000 0.486 25 c N 3.719 122.172 118.600 -0.245 0.000 2.344 25 c HA 0.419 4.989 4.570 -0.000 0.000 0.326 25 c C -1.020 173.081 174.090 0.018 0.000 1.201 25 c CA -0.776 55.474 56.329 -0.132 0.000 1.410 25 c CB -1.245 41.221 42.510 -0.073 0.000 2.070 25 c HN 0.674 nan 8.230 nan 0.000 0.445 26 Y N 5.870 126.120 120.300 -0.084 0.000 2.367 26 Y HA 0.626 5.176 4.550 -0.000 0.000 0.342 26 Y C -0.475 175.491 175.900 0.111 0.000 0.979 26 Y CA -0.459 57.675 58.100 0.056 0.000 1.161 26 Y CB 1.080 39.630 38.460 0.149 0.000 1.155 26 Y HN 0.538 nan 8.280 nan 0.000 0.503 27 V N 6.992 126.861 119.914 -0.075 0.000 2.370 27 V HA 0.587 4.707 4.120 -0.000 0.000 0.283 27 V C -0.350 175.735 176.094 -0.016 0.000 1.023 27 V CA -0.244 62.022 62.300 -0.057 0.000 0.857 27 V CB 0.877 32.681 31.823 -0.031 0.000 0.985 27 V HN 0.872 nan 8.190 nan 0.000 0.443 28 S N 2.813 118.499 115.700 -0.024 0.000 2.732 28 S HA 0.611 5.081 4.470 -0.000 0.000 0.293 28 S C -0.253 174.472 174.600 0.208 0.000 1.159 28 S CA -0.811 57.411 58.200 0.036 0.000 0.847 28 S CB 1.699 64.714 63.200 -0.308 0.000 1.169 28 S HN 0.628 nan 8.310 nan 0.000 0.501 29 Q N -0.352 119.520 119.800 0.119 0.000 2.461 29 Q HA -0.196 4.144 4.340 -0.000 0.000 0.273 29 Q C -0.664 175.460 176.000 0.208 0.000 1.163 29 Q CA 1.154 57.034 55.803 0.129 0.000 0.929 29 Q CB -1.994 26.810 28.738 0.111 0.000 1.334 29 Q HN 0.628 nan 8.270 nan 0.000 0.499 30 F N -2.534 117.472 119.950 0.093 0.000 2.497 30 F HA 0.878 5.405 4.527 0.000 0.000 0.331 30 F C 0.073 176.008 175.800 0.225 0.000 1.060 30 F CA -1.100 56.927 58.000 0.045 0.000 0.989 30 F CB 1.337 40.212 39.000 -0.208 0.000 1.245 30 F HN -0.011 nan 8.300 nan 0.000 0.486 31 H N 0.833 120.119 119.070 0.360 0.000 3.151 31 H HA 0.279 4.835 4.556 0.000 0.000 0.333 31 H C -3.072 172.489 175.328 0.388 0.000 1.093 31 H CA -1.335 54.910 56.048 0.328 0.000 1.342 31 H CB 2.914 32.814 29.762 0.230 0.000 1.983 31 H HN 0.507 nan 8.280 nan 0.000 0.503 32 P HA 0.135 nan 4.420 nan 0.000 0.274 32 P C -2.216 175.114 177.300 0.049 0.000 1.256 32 P CA -1.169 61.998 63.100 0.111 0.000 0.795 32 P CB 0.915 32.663 31.700 0.079 0.000 1.038 33 P HA -0.043 nan 4.420 nan 0.000 0.230 33 P C 0.193 177.445 177.300 -0.080 0.000 1.158 33 P CA 1.017 63.814 63.100 -0.505 0.000 0.769 33 P CB 0.141 31.135 31.700 -1.177 0.000 0.807 34 Q N 0.515 120.298 119.800 -0.028 0.000 2.281 34 Q HA 0.444 4.784 4.340 -0.000 0.000 0.267 34 Q C 0.082 176.124 176.000 0.071 0.000 1.053 34 Q CA 0.718 56.519 55.803 -0.004 0.000 0.905 34 Q CB 0.243 28.959 28.738 -0.036 0.000 1.195 34 Q HN 0.226 nan 8.270 nan 0.000 0.398 35 I N 0.858 121.436 120.570 0.013 0.000 2.984 35 I HA 0.346 4.516 4.170 -0.000 0.000 0.303 35 I C -1.376 174.705 176.117 -0.060 0.000 1.381 35 I CA -0.629 60.648 61.300 -0.039 0.000 0.988 35 I CB 2.187 40.032 38.000 -0.258 0.000 1.307 35 I HN 0.507 nan 8.210 nan 0.000 0.460 36 E N 5.418 125.574 120.200 -0.073 0.000 2.248 36 E HA 0.674 5.024 4.350 -0.000 0.000 0.267 36 E C -1.534 175.022 176.600 -0.073 0.000 0.877 36 E CA -0.612 55.753 56.400 -0.058 0.000 0.759 36 E CB 2.796 32.472 29.700 -0.040 0.000 1.182 36 E HN 0.345 nan 8.360 nan 0.000 0.418 37 I N 2.682 123.218 120.570 -0.058 0.000 2.607 37 I HA 0.277 4.447 4.170 -0.000 0.000 0.290 37 I C -0.704 175.389 176.117 -0.040 0.000 1.129 37 I CA -0.621 60.645 61.300 -0.057 0.000 1.042 37 I CB 2.023 39.987 38.000 -0.059 0.000 1.242 37 I HN 0.510 nan 8.210 nan 0.000 0.421 38 E N 5.961 126.139 120.200 -0.037 0.000 2.383 38 E HA 0.577 4.927 4.350 -0.000 0.000 0.275 38 E C -1.956 174.626 176.600 -0.030 0.000 0.918 38 E CA -0.964 55.417 56.400 -0.032 0.000 0.764 38 E CB 2.768 32.453 29.700 -0.026 0.000 1.252 38 E HN 0.208 nan 8.360 nan 0.000 0.449 39 L N 2.089 123.294 121.223 -0.031 0.000 2.289 39 L HA 0.459 4.799 4.340 -0.000 0.000 0.285 39 L C -0.402 176.463 176.870 -0.008 0.000 1.049 39 L CA -0.494 54.330 54.840 -0.027 0.000 0.804 39 L CB 1.064 43.094 42.059 -0.049 0.000 1.195 39 L HN 0.549 nan 8.230 nan 0.000 0.428 40 L N 3.305 124.530 121.223 0.002 0.000 2.342 40 L HA 0.601 4.941 4.340 -0.000 0.000 0.271 40 L C -0.170 176.662 176.870 -0.064 0.000 1.008 40 L CA -0.812 54.017 54.840 -0.018 0.000 0.818 40 L CB 1.879 43.925 42.059 -0.021 0.000 1.296 40 L HN 0.499 nan 8.230 nan 0.000 0.427 41 K N 2.598 122.919 120.400 -0.133 0.000 2.450 41 K HA 0.273 4.593 4.320 -0.000 0.000 0.257 41 K C -0.582 175.894 176.600 -0.207 0.000 0.953 41 K CA -0.509 55.582 56.287 -0.326 0.000 0.844 41 K CB 0.729 33.080 32.500 -0.249 0.000 1.103 41 K HN 0.638 nan 8.250 nan 0.000 0.429 42 N N 3.251 121.822 118.700 -0.215 0.000 2.714 42 N HA -0.219 4.521 4.740 -0.000 0.000 0.252 42 N C 0.588 176.056 175.510 -0.070 0.000 1.014 42 N CA 1.553 54.535 53.050 -0.113 0.000 0.735 42 N CB -1.253 37.177 38.487 -0.094 0.000 0.924 42 N HN 1.120 nan 8.380 nan 0.000 0.540 43 G N -2.164 106.600 108.800 -0.061 0.000 2.212 43 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.266 43 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.266 43 G C 0.156 175.035 174.900 -0.034 0.000 0.978 43 G CA 1.096 46.174 45.100 -0.037 0.000 0.632 43 G HN 0.433 nan 8.290 nan 0.000 0.537 44 K N 0.694 121.069 120.400 -0.042 0.000 2.159 44 K HA 0.546 4.866 4.320 -0.000 0.000 0.266 44 K C 0.364 176.947 176.600 -0.029 0.000 0.975 44 K CA -0.964 55.304 56.287 -0.031 0.000 0.865 44 K CB 1.469 33.952 32.500 -0.029 0.000 1.087 44 K HN 0.357 nan 8.250 nan 0.000 0.446 45 K N 3.156 123.544 120.400 -0.021 0.000 2.511 45 K HA 0.035 4.355 4.320 -0.000 0.000 0.280 45 K C -0.431 176.162 176.600 -0.011 0.000 1.008 45 K CA 0.163 56.440 56.287 -0.017 0.000 1.050 45 K CB 0.217 32.708 32.500 -0.015 0.000 0.889 45 K HN 0.527 nan 8.250 nan 0.000 0.484 46 I N 7.563 128.129 120.570 -0.006 0.000 2.342 46 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 46 I C -1.673 174.442 176.117 -0.003 0.000 1.010 46 I CA -2.256 59.047 61.300 0.006 0.000 1.308 46 I CB 1.235 39.249 38.000 0.023 0.000 1.400 46 I HN 0.665 nan 8.210 nan 0.000 0.488 47 P HA 0.216 nan 4.420 nan 0.000 0.281 47 P C -0.914 176.381 177.300 -0.009 0.000 1.249 47 P CA -0.290 62.807 63.100 -0.006 0.000 0.810 47 P CB 0.722 32.420 31.700 -0.003 0.000 1.008 48 N N -0.045 118.646 118.700 -0.015 0.000 2.746 48 N HA -0.149 4.591 4.740 -0.000 0.000 0.250 48 N C 0.239 175.727 175.510 -0.036 0.000 1.055 48 N CA 0.825 53.863 53.050 -0.020 0.000 0.699 48 N CB -1.941 36.539 38.487 -0.011 0.000 0.919 48 N HN 0.580 nan 8.380 nan 0.000 0.548 49 I N -2.867 117.673 120.570 -0.051 0.000 2.934 49 I HA 0.459 4.629 4.170 -0.000 0.000 0.315 49 I C 0.635 176.676 176.117 -0.126 0.000 0.997 49 I CA -0.658 60.589 61.300 -0.089 0.000 1.184 49 I CB 1.027 38.975 38.000 -0.087 0.000 1.400 49 I HN -0.058 nan 8.210 nan 0.000 0.549 50 E N 2.725 122.778 120.200 -0.244 0.000 2.222 50 E HA 0.618 4.968 4.350 -0.000 0.000 0.267 50 E C -1.049 175.395 176.600 -0.259 0.000 0.963 50 E CA -0.988 55.236 56.400 -0.294 0.000 0.837 50 E CB 2.056 31.463 29.700 -0.489 0.000 1.183 50 E HN 0.497 nan 8.360 nan 0.000 0.403 51 M N 1.394 120.936 119.600 -0.096 0.000 2.378 51 M HA 0.237 4.717 4.480 -0.000 0.000 0.289 51 M C -0.268 176.093 176.300 0.101 0.000 1.136 51 M CA -0.775 54.541 55.300 0.027 0.000 0.917 51 M CB 2.164 34.781 32.600 0.028 0.000 1.669 51 M HN 0.623 nan 8.290 nan 0.000 0.461 52 S N 0.654 116.455 115.700 0.168 0.000 2.641 52 S HA 0.358 4.828 4.470 -0.000 0.000 0.261 52 S C -0.252 174.421 174.600 0.123 0.000 1.257 52 S CA -0.562 57.733 58.200 0.158 0.000 0.983 52 S CB 0.684 63.992 63.200 0.180 0.000 0.990 52 S HN 0.607 nan 8.310 nan 0.000 0.572 53 D N 0.546 121.008 120.400 0.104 0.000 2.372 53 D HA 0.279 4.919 4.640 -0.000 0.000 0.243 53 D C -0.233 176.120 176.300 0.089 0.000 1.121 53 D CA -0.223 53.825 54.000 0.080 0.000 0.898 53 D CB 0.494 41.327 40.800 0.054 0.000 1.202 53 D HN 0.448 nan 8.370 nan 0.000 0.428 54 L N 1.721 122.993 121.223 0.082 0.000 2.319 54 L HA 0.298 4.638 4.340 -0.000 0.000 0.280 54 L C 0.109 176.994 176.870 0.025 0.000 1.099 54 L CA 0.665 55.559 54.840 0.090 0.000 0.828 54 L CB 0.818 42.950 42.059 0.121 0.000 1.150 54 L HN 0.241 nan 8.230 nan 0.000 0.442 55 S N 3.715 119.301 115.700 -0.191 0.000 2.900 55 S HA 0.900 5.370 4.470 -0.000 0.000 0.320 55 S C -1.189 173.027 174.600 -0.640 0.000 1.130 55 S CA -0.323 57.597 58.200 -0.467 0.000 0.863 55 S CB 0.918 63.727 63.200 -0.652 0.000 1.295 55 S HN 0.577 nan 8.310 nan 0.000 0.596 56 F N -0.487 118.986 119.950 -0.794 0.000 2.713 56 F HA 0.794 5.321 4.527 -0.000 0.000 0.311 56 F C -0.548 175.114 175.800 -0.229 0.000 1.141 56 F CA -0.936 56.699 58.000 -0.609 0.000 0.939 56 F CB 0.761 39.287 39.000 -0.790 0.000 1.325 56 F HN 0.466 nan 8.300 nan 0.000 0.453 57 S N 0.022 115.833 115.700 0.184 0.000 2.767 57 S HA 0.440 4.910 4.470 -0.000 0.000 0.300 57 S C 0.637 175.188 174.600 -0.083 0.000 1.123 57 S CA -0.966 57.287 58.200 0.088 0.000 0.992 57 S CB 1.751 65.022 63.200 0.119 0.000 1.138 57 S HN 0.787 nan 8.310 nan 0.000 0.550 58 K N 0.924 121.223 120.400 -0.169 0.000 2.127 58 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 58 K C 0.979 177.267 176.600 -0.520 0.000 1.047 58 K CA 1.953 58.039 56.287 -0.334 0.000 0.927 58 K CB -0.312 32.068 32.500 -0.201 0.000 0.716 58 K HN 0.747 nan 8.250 nan 0.000 0.450 59 D N -2.180 118.044 120.400 -0.294 0.000 2.319 59 D HA -0.103 4.537 4.640 -0.000 0.000 0.230 59 D C -0.159 176.092 176.300 -0.082 0.000 1.094 59 D CA 0.020 53.897 54.000 -0.204 0.000 0.856 59 D CB -0.430 40.355 40.800 -0.024 0.000 0.915 59 D HN 0.444 nan 8.370 nan 0.000 0.517 60 W N -0.069 121.216 121.300 -0.025 0.000 1.277 60 W HA -0.293 4.367 4.660 -0.000 0.000 0.236 60 W C 0.418 176.817 176.519 -0.200 0.000 0.973 60 W CA 0.514 57.754 57.345 -0.175 0.000 0.390 60 W CB -2.288 27.065 29.460 -0.178 0.000 1.977 60 W HN 0.187 nan 8.180 nan 0.000 1.223 61 S N 0.956 116.715 115.700 0.098 0.000 2.576 61 S HA 0.557 5.027 4.470 -0.000 0.000 0.276 61 S C -0.216 174.315 174.600 -0.116 0.000 1.339 61 S CA -0.603 57.651 58.200 0.090 0.000 1.039 61 S CB 0.798 64.070 63.200 0.119 0.000 0.902 61 S HN 0.064 nan 8.310 nan 0.000 0.516 62 F N 1.885 121.622 119.950 -0.354 0.000 2.380 62 F HA 0.553 5.080 4.527 0.000 0.000 0.325 62 F C 0.272 175.695 175.800 -0.628 0.000 1.136 62 F CA -0.291 57.347 58.000 -0.602 0.000 1.171 62 F CB 0.754 39.163 39.000 -0.985 0.000 1.230 62 F HN 0.780 nan 8.300 nan 0.000 0.554 63 Y N 0.897 121.132 120.300 -0.109 0.000 2.581 63 Y HA 0.800 5.350 4.550 -0.000 0.000 0.337 63 Y C -1.617 174.385 175.900 0.170 0.000 1.108 63 Y CA -2.104 55.999 58.100 0.006 0.000 1.033 63 Y CB 1.091 39.536 38.460 -0.024 0.000 1.318 63 Y HN 0.670 nan 8.280 nan 0.000 0.459 64 I N 2.570 123.425 120.570 0.475 0.000 3.021 64 I HA 0.602 4.772 4.170 -0.000 0.000 0.305 64 I C -2.336 174.022 176.117 0.402 0.000 1.434 64 I CA -1.249 60.297 61.300 0.410 0.000 0.969 64 I CB 2.424 40.601 38.000 0.295 0.000 1.328 64 I HN 0.853 nan 8.210 nan 0.000 0.486 65 L N 5.091 126.518 121.223 0.340 0.000 2.356 65 L HA 0.879 5.219 4.340 -0.000 0.000 0.277 65 L C -0.845 176.159 176.870 0.223 0.000 0.996 65 L CA -0.024 54.992 54.840 0.294 0.000 0.822 65 L CB 1.524 43.732 42.059 0.249 0.000 1.256 65 L HN 0.631 nan 8.230 nan 0.000 0.413 66 A N 3.546 126.454 122.820 0.146 0.000 2.317 66 A HA 0.817 5.137 4.320 -0.000 0.000 0.327 66 A C -1.161 176.482 177.584 0.098 0.000 1.178 66 A CA -0.196 51.889 52.037 0.080 0.000 0.817 66 A CB 0.404 19.408 19.000 0.007 0.000 1.189 66 A HN 1.027 nan 8.150 nan 0.000 0.489 67 H N -1.386 117.655 119.070 -0.047 0.000 3.017 67 H HA 0.885 5.441 4.556 0.000 0.000 0.346 67 H C -0.692 174.617 175.328 -0.031 0.000 1.286 67 H CA -0.229 55.777 56.048 -0.070 0.000 1.120 67 H CB 1.708 31.443 29.762 -0.045 0.000 1.860 67 H HN 0.689 nan 8.280 nan 0.000 0.542 68 T N -0.527 114.046 114.554 0.032 0.000 2.775 68 T HA 0.191 4.541 4.350 -0.000 0.000 0.320 68 T C -1.462 173.280 174.700 0.069 0.000 1.597 68 T CA -0.837 61.271 62.100 0.013 0.000 1.022 68 T CB 1.795 70.626 68.868 -0.061 0.000 1.485 68 T HN 0.780 nan 8.240 nan 0.000 0.494 69 E N 1.165 121.383 120.200 0.031 0.000 2.366 69 E HA 0.582 4.932 4.350 -0.000 0.000 0.266 69 E C -0.985 175.622 176.600 0.011 0.000 1.051 69 E CA -0.437 55.875 56.400 -0.147 0.000 0.884 69 E CB 0.472 30.034 29.700 -0.230 0.000 1.006 69 E HN 0.434 nan 8.360 nan 0.000 0.417 70 F N -0.252 119.487 119.950 -0.352 0.000 2.719 70 F HA 0.425 4.952 4.527 -0.000 0.000 0.309 70 F C -1.689 173.945 175.800 -0.277 0.000 1.138 70 F CA -1.086 56.741 58.000 -0.288 0.000 0.943 70 F CB 1.188 39.940 39.000 -0.414 0.000 1.304 70 F HN 0.141 nan 8.300 nan 0.000 0.445 71 T N 3.877 118.126 114.554 -0.508 0.000 2.833 71 T HA 0.554 4.904 4.350 -0.000 0.000 0.297 71 T C -2.872 171.506 174.700 -0.537 0.000 1.015 71 T CA -1.167 60.601 62.100 -0.553 0.000 0.963 71 T CB 1.371 70.100 68.868 -0.231 0.000 0.955 71 T HN 0.446 nan 8.240 nan 0.000 0.449 72 P HA 0.371 nan 4.420 nan 0.000 0.275 72 P C -0.202 177.098 177.300 -0.001 0.000 1.228 72 P CA -0.274 62.694 63.100 -0.219 0.000 0.786 72 P CB 0.629 32.288 31.700 -0.067 0.000 0.927 73 T N -2.629 112.011 114.554 0.143 0.000 2.865 73 T HA 0.298 4.648 4.350 -0.000 0.000 0.294 73 T C 1.000 175.777 174.700 0.129 0.000 1.119 73 T CA -0.770 61.395 62.100 0.109 0.000 1.007 73 T CB 1.363 70.294 68.868 0.105 0.000 1.225 73 T HN 0.332 nan 8.240 nan 0.000 0.515 74 E N 0.529 120.778 120.200 0.081 0.000 2.077 74 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 74 E C 1.904 178.548 176.600 0.075 0.000 0.989 74 E CA 1.903 58.343 56.400 0.067 0.000 0.800 74 E CB -0.396 29.328 29.700 0.040 0.000 0.746 74 E HN 0.882 nan 8.360 nan 0.000 0.452 75 T N -1.209 113.391 114.554 0.076 0.000 3.040 75 T HA 0.000 4.350 4.350 -0.000 0.000 0.252 75 T C 0.683 175.426 174.700 0.073 0.000 1.064 75 T CA -0.209 61.929 62.100 0.063 0.000 1.110 75 T CB 0.042 68.934 68.868 0.040 0.000 0.921 75 T HN -0.157 nan 8.240 nan 0.000 0.480 76 D N 2.040 122.505 120.400 0.108 0.000 2.414 76 D HA 0.289 4.929 4.640 -0.000 0.000 0.242 76 D C -0.526 175.825 176.300 0.085 0.000 1.129 76 D CA -0.024 54.011 54.000 0.058 0.000 0.885 76 D CB 2.036 42.882 40.800 0.076 0.000 1.198 76 D HN 0.193 nan 8.370 nan 0.000 0.437 77 V N 3.895 123.776 119.914 -0.055 0.000 2.398 77 V HA 0.336 4.456 4.120 -0.000 0.000 0.286 77 V C -1.477 174.557 176.094 -0.100 0.000 1.026 77 V CA -0.489 61.829 62.300 0.031 0.000 0.868 77 V CB 0.484 32.321 31.823 0.023 0.000 0.982 77 V HN 0.335 nan 8.190 nan 0.000 0.443 78 Y N 5.007 125.443 120.300 0.226 0.000 2.377 78 Y HA 0.858 5.408 4.550 -0.000 0.000 0.339 78 Y C 0.472 176.456 175.900 0.141 0.000 1.011 78 Y CA 0.236 58.430 58.100 0.156 0.000 1.093 78 Y CB 2.173 40.703 38.460 0.117 0.000 1.201 78 Y HN 0.953 nan 8.280 nan 0.000 0.455 79 A N 0.925 123.844 122.820 0.165 0.000 2.567 79 A HA 0.761 5.081 4.320 -0.000 0.000 0.289 79 A C -1.789 175.825 177.584 0.051 0.000 1.177 79 A CA -0.734 51.372 52.037 0.114 0.000 0.694 79 A CB 1.277 20.322 19.000 0.076 0.000 1.292 79 A HN 0.785 nan 8.150 nan 0.000 0.425 80 c N 0.360 118.981 118.600 0.035 0.000 2.397 80 c HA 0.823 5.393 4.570 -0.000 0.000 0.325 80 c C -0.263 173.826 174.090 -0.002 0.000 1.201 80 c CA -0.454 55.877 56.329 0.002 0.000 1.377 80 c CB 0.295 42.801 42.510 -0.006 0.000 2.038 80 c HN 0.978 nan 8.230 nan 0.000 0.457 81 R N 4.098 124.589 120.500 -0.015 0.000 2.445 81 R HA 0.825 5.165 4.340 -0.000 0.000 0.308 81 R C -0.990 175.288 176.300 -0.036 0.000 0.961 81 R CA -0.355 55.734 56.100 -0.019 0.000 0.862 81 R CB 1.640 31.931 30.300 -0.015 0.000 1.144 81 R HN 0.824 nan 8.270 nan 0.000 0.447 82 V N 1.393 121.281 119.914 -0.043 0.000 2.876 82 V HA 0.651 4.771 4.120 -0.000 0.000 0.312 82 V C -1.506 174.560 176.094 -0.047 0.000 1.085 82 V CA -0.836 61.423 62.300 -0.067 0.000 0.945 82 V CB 2.174 33.922 31.823 -0.124 0.000 1.017 82 V HN 0.870 nan 8.190 nan 0.000 0.428 83 K N 4.244 124.619 120.400 -0.042 0.000 2.316 83 K HA 0.655 4.975 4.320 -0.000 0.000 0.251 83 K C -1.189 175.433 176.600 0.036 0.000 0.934 83 K CA -0.716 55.566 56.287 -0.009 0.000 0.802 83 K CB 1.781 34.271 32.500 -0.017 0.000 1.171 83 K HN 0.969 nan 8.250 nan 0.000 0.426 84 H N 0.729 119.752 119.070 -0.080 0.000 3.037 84 H HA 0.031 4.587 4.556 -0.000 0.000 0.336 84 H C 0.677 175.984 175.328 -0.036 0.000 1.323 84 H CA -0.497 55.506 56.048 -0.075 0.000 1.159 84 H CB 1.617 31.315 29.762 -0.107 0.000 1.882 84 H HN 0.357 nan 8.280 nan 0.000 0.535 85 V N 0.959 120.575 119.914 -0.495 0.000 2.380 85 V HA -0.234 3.886 4.120 -0.000 0.000 0.251 85 V C 2.158 178.185 176.094 -0.110 0.000 1.063 85 V CA 2.406 64.539 62.300 -0.278 0.000 1.055 85 V CB -1.726 29.915 31.823 -0.302 0.000 0.657 85 V HN 0.836 nan 8.190 nan 0.000 0.455 86 T N -2.405 112.145 114.554 -0.007 0.000 3.113 86 T HA 0.143 4.493 4.350 -0.000 0.000 0.263 86 T C 0.462 175.211 174.700 0.081 0.000 1.143 86 T CA 0.294 62.453 62.100 0.100 0.000 1.090 86 T CB -0.357 68.644 68.868 0.221 0.000 0.922 86 T HN 0.231 nan 8.240 nan 0.000 0.521 87 L N 1.553 122.816 121.223 0.066 0.000 2.276 87 L HA 0.534 4.874 4.340 -0.000 0.000 0.286 87 L C 1.141 178.022 176.870 0.017 0.000 1.024 87 L CA -0.665 54.202 54.840 0.045 0.000 0.826 87 L CB 1.446 43.536 42.059 0.051 0.000 1.211 87 L HN -0.019 nan 8.230 nan 0.000 0.422 88 K N 1.600 122.009 120.400 0.014 0.000 2.063 88 K HA -0.035 4.285 4.320 -0.000 0.000 0.208 88 K C 0.040 176.641 176.600 0.003 0.000 1.048 88 K CA 1.488 57.778 56.287 0.005 0.000 0.928 88 K CB 0.342 32.846 32.500 0.007 0.000 0.713 88 K HN 0.607 nan 8.250 nan 0.000 0.442 89 E N -0.234 119.970 120.200 0.006 0.000 2.288 89 E HA 0.285 4.635 4.350 -0.000 0.000 0.268 89 E C -2.590 174.012 176.600 0.004 0.000 0.885 89 E CA -2.520 53.882 56.400 0.003 0.000 0.767 89 E CB 1.771 31.473 29.700 0.003 0.000 1.220 89 E HN -0.086 nan 8.360 nan 0.000 0.427 90 P HA -0.037 nan 4.420 nan 0.000 0.266 90 P C -0.925 176.375 177.300 -0.001 0.000 1.193 90 P CA 0.326 63.424 63.100 -0.003 0.000 0.770 90 P CB 0.487 32.183 31.700 -0.008 0.000 0.836 91 K N 1.275 121.672 120.400 -0.004 0.000 2.159 91 K HA 0.452 4.772 4.320 -0.000 0.000 0.266 91 K C -0.573 176.026 176.600 -0.002 0.000 0.975 91 K CA -0.340 55.946 56.287 -0.000 0.000 0.865 91 K CB 0.965 33.463 32.500 -0.002 0.000 1.087 91 K HN 0.357 nan 8.250 nan 0.000 0.446 92 T N 2.245 116.803 114.554 0.007 0.000 2.815 92 T HA 0.290 4.640 4.350 -0.000 0.000 0.289 92 T C -0.867 173.848 174.700 0.026 0.000 1.000 92 T CA -0.591 61.516 62.100 0.012 0.000 0.958 92 T CB 1.148 70.022 68.868 0.011 0.000 0.944 92 T HN 0.143 nan 8.240 nan 0.000 0.442 93 V N 4.014 123.949 119.914 0.035 0.000 2.384 93 V HA 0.411 4.531 4.120 -0.000 0.000 0.287 93 V C 0.535 176.680 176.094 0.085 0.000 1.020 93 V CA -0.678 61.655 62.300 0.056 0.000 0.850 93 V CB 1.801 33.660 31.823 0.058 0.000 0.987 93 V HN 0.908 nan 8.190 nan 0.000 0.436 94 T N 4.389 118.999 114.554 0.094 0.000 2.889 94 T HA 0.177 4.527 4.350 -0.000 0.000 0.291 94 T C -0.441 174.382 174.700 0.204 0.000 0.995 94 T CA -0.146 62.035 62.100 0.134 0.000 1.092 94 T CB 0.556 69.480 68.868 0.094 0.000 0.954 94 T HN 0.668 nan 8.240 nan 0.000 0.506 95 W N 4.559 125.905 121.300 0.077 0.000 2.381 95 W HA 0.242 4.902 4.660 -0.000 0.000 0.321 95 W C -0.228 176.350 176.519 0.099 0.000 1.407 95 W CA -1.035 56.362 57.345 0.087 0.000 1.274 95 W CB -0.156 29.365 29.460 0.103 0.000 1.310 95 W HN 0.477 nan 8.180 nan 0.000 0.551 96 D N 5.527 125.812 120.400 -0.192 0.000 2.347 96 D HA 0.151 4.791 4.640 -0.000 0.000 0.235 96 D C 1.105 177.008 176.300 -0.662 0.000 1.149 96 D CA -0.226 53.569 54.000 -0.342 0.000 0.850 96 D CB 0.786 41.536 40.800 -0.082 0.000 1.061 96 D HN 0.574 nan 8.370 nan 0.000 0.487 97 R N 2.392 122.357 120.500 -0.892 0.000 2.355 97 R HA -0.085 4.255 4.340 -0.000 0.000 0.219 97 R C 0.191 176.374 176.300 -0.195 0.000 1.107 97 R CA 0.806 56.462 56.100 -0.740 0.000 1.021 97 R CB 0.256 30.188 30.300 -0.614 0.000 0.852 97 R HN 0.456 nan 8.270 nan 0.000 0.475 98 D N -0.576 119.750 120.400 -0.123 0.000 2.366 98 D HA 0.047 4.687 4.640 -0.000 0.000 0.205 98 D C 1.002 177.326 176.300 0.040 0.000 1.022 98 D CA 0.407 54.393 54.000 -0.023 0.000 0.868 98 D CB 0.229 41.010 40.800 -0.032 0.000 0.953 98 D HN 0.043 nan 8.370 nan 0.000 0.514 99 M N 0.000 119.647 119.600 0.078 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.375 55.300 0.125 0.000 0.988 99 M CB 0.000 32.729 32.600 0.216 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411