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 1kyo_1_S 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 3.987 3.960 0.044 0.000 0.244 2 G C 0.000 174.884 174.900 -0.027 0.000 0.946 2 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 3 P HA 0.643 nan 4.420 nan 0.000 0.278 3 P C -2.059 175.224 177.300 -0.029 0.000 1.266 3 P CA -0.863 62.223 63.100 -0.025 0.000 0.807 3 P CB 0.650 32.337 31.700 -0.021 0.000 1.094 4 P HA 0.246 nan 4.420 nan 0.000 0.277 4 P C -0.554 176.728 177.300 -0.031 0.000 1.276 4 P CA -0.272 62.809 63.100 -0.032 0.000 0.788 4 P CB 0.736 32.418 31.700 -0.031 0.000 1.114 5 S N -2.358 113.321 115.700 -0.034 0.000 2.651 5 S HA 0.621 5.118 4.470 0.044 0.000 0.279 5 S C -0.046 174.531 174.600 -0.038 0.000 1.148 5 S CA -0.357 57.823 58.200 -0.034 0.000 0.837 5 S CB 1.005 64.185 63.200 -0.034 0.000 1.138 5 S HN 0.763 nan 8.310 nan 0.000 0.478 6 G N 1.782 110.558 108.800 -0.039 0.000 2.690 6 G HA2 0.266 4.252 3.960 0.044 0.000 0.239 6 G HA3 0.266 4.252 3.960 0.044 0.000 0.239 6 G C -0.640 174.217 174.900 -0.072 0.000 1.233 6 G CA -0.214 44.856 45.100 -0.051 0.000 0.847 6 G HN 0.565 nan 8.290 nan 0.000 0.588 7 K N 1.028 121.367 120.400 -0.103 0.000 2.349 7 K HA 0.204 4.550 4.320 0.044 0.000 0.288 7 K C 1.050 177.506 176.600 -0.240 0.000 1.058 7 K CA -0.050 56.146 56.287 -0.152 0.000 0.953 7 K CB 0.855 33.254 32.500 -0.168 0.000 0.997 7 K HN 0.719 nan 8.250 nan 0.000 0.477 8 T N -0.851 113.583 114.554 -0.199 0.000 2.888 8 T HA 0.338 4.715 4.350 0.044 0.000 0.283 8 T C 0.617 175.124 174.700 -0.323 0.000 1.013 8 T CA -0.306 61.677 62.100 -0.196 0.000 0.938 8 T CB 0.299 69.141 68.868 -0.044 0.000 1.298 8 T HN 0.501 nan 8.240 nan 0.000 0.580 9 Y N 0.020 120.324 120.300 0.007 0.000 2.720 9 Y HA 0.537 5.114 4.550 0.045 0.000 0.268 9 Y C 0.407 176.301 175.900 -0.009 0.000 1.142 9 Y CA -0.692 57.408 58.100 -0.000 0.000 1.193 9 Y CB 0.439 38.896 38.460 -0.006 0.000 1.176 9 Y HN 0.444 nan 8.280 nan 0.000 0.542 10 M N 0.137 119.787 119.600 0.083 0.000 2.355 10 M HA 0.380 4.887 4.480 0.044 0.000 0.232 10 M C -0.513 175.813 176.300 0.043 0.000 0.988 10 M CA -0.139 55.182 55.300 0.035 0.000 0.931 10 M CB 0.803 33.412 32.600 0.015 0.000 2.294 10 M HN 0.328 nan 8.290 nan 0.000 0.459 11 G N 4.352 113.168 108.800 0.027 0.000 3.142 11 G HA2 0.306 4.292 3.960 0.044 0.000 0.178 11 G HA3 0.306 4.292 3.960 0.044 0.000 0.178 11 G C -0.710 174.251 174.900 0.102 0.000 1.941 11 G CA 0.013 45.165 45.100 0.087 0.000 0.902 11 G HN 0.717 nan 8.290 nan 0.000 0.517 12 W N -1.796 119.205 121.300 -0.499 0.000 2.926 12 W HA 0.312 4.999 4.660 0.045 0.000 0.361 12 W C -1.230 174.896 176.519 -0.655 0.000 1.195 12 W CA -1.493 55.497 57.345 -0.592 0.000 1.177 12 W CB 0.349 29.595 29.460 -0.357 0.000 1.453 12 W HN 0.348 nan 8.180 nan 0.000 0.571 13 W N 2.292 123.401 121.300 -0.318 0.000 2.534 13 W HA 0.315 5.001 4.660 0.043 0.000 0.340 13 W C 1.312 177.770 176.519 -0.102 0.000 1.352 13 W CA 2.271 59.496 57.345 -0.200 0.000 1.305 13 W CB -0.530 28.844 29.460 -0.144 0.000 1.299 13 W HN 0.680 nan 8.180 nan 0.000 0.572 14 G N 1.964 110.855 108.800 0.152 0.000 2.238 14 G HA2 -0.299 3.688 3.960 0.044 0.000 0.217 14 G HA3 -0.299 3.688 3.960 0.044 0.000 0.217 14 G C -0.093 174.932 174.900 0.208 0.000 0.996 14 G CA 0.139 45.352 45.100 0.188 0.000 0.632 14 G HN 1.197 nan 8.290 nan 0.000 0.503 15 H N -3.794 115.337 119.070 0.103 0.000 3.385 15 H HA 0.551 5.134 4.556 0.045 0.000 0.205 15 H C 1.076 176.425 175.328 0.036 0.000 1.317 15 H CA 0.095 56.182 56.048 0.064 0.000 1.289 15 H CB -0.496 29.305 29.762 0.066 0.000 2.427 15 H HN 0.090 nan 8.280 nan 0.000 0.522 16 M N 1.512 121.050 119.600 -0.103 0.000 2.539 16 M HA 0.164 4.671 4.480 0.044 0.000 0.261 16 M C 1.691 177.963 176.300 -0.046 0.000 1.069 16 M CA 1.832 57.041 55.300 -0.151 0.000 1.081 16 M CB -0.337 32.144 32.600 -0.198 0.000 1.412 16 M HN 0.941 nan 8.290 nan 0.000 0.482 17 G N -0.627 108.185 108.800 0.021 0.000 2.165 17 G HA2 -0.125 3.862 3.960 0.044 0.000 0.226 17 G HA3 -0.125 3.862 3.960 0.044 0.000 0.226 17 G C 0.248 175.170 174.900 0.037 0.000 1.035 17 G CA -0.051 45.075 45.100 0.044 0.000 0.744 17 G HN 0.886 nan 8.290 nan 0.000 0.501 18 G N -0.394 108.419 108.800 0.022 0.000 2.753 18 G HA2 0.858 4.845 3.960 0.044 0.000 0.285 18 G HA3 0.858 4.845 3.960 0.044 0.000 0.285 18 G C -1.485 173.430 174.900 0.025 0.000 1.344 18 G CA -0.371 44.740 45.100 0.018 0.000 1.050 18 G HN 0.419 nan 8.290 nan 0.000 0.532 19 P HA 0.348 nan 4.420 nan 0.000 0.279 19 P C -0.916 176.395 177.300 0.019 0.000 1.252 19 P CA -0.526 62.586 63.100 0.020 0.000 0.811 19 P CB 1.429 33.137 31.700 0.015 0.000 1.035 20 K N 1.600 122.012 120.400 0.020 0.000 2.416 20 K HA 0.106 4.453 4.320 0.044 0.000 0.283 20 K C 0.378 176.986 176.600 0.015 0.000 1.037 20 K CA 0.139 56.438 56.287 0.020 0.000 0.995 20 K CB 0.248 32.760 32.500 0.019 0.000 0.938 20 K HN 0.397 nan 8.250 nan 0.000 0.475 21 Q N 2.507 122.316 119.800 0.014 0.000 2.256 21 Q HA 0.343 4.709 4.340 0.044 0.000 0.257 21 Q C -0.761 175.243 176.000 0.007 0.000 0.936 21 Q CA -0.463 55.346 55.803 0.010 0.000 0.903 21 Q CB 1.910 30.653 28.738 0.009 0.000 1.263 21 Q HN 0.359 nan 8.270 nan 0.000 0.440 22 K N -0.141 120.262 120.400 0.005 0.000 2.557 22 K HA 0.432 4.779 4.320 0.044 0.000 0.261 22 K C -0.179 176.422 176.600 0.002 0.000 0.932 22 K CA 0.212 56.501 56.287 0.003 0.000 0.829 22 K CB 1.435 33.939 32.500 0.005 0.000 1.358 22 K HN 0.684 nan 8.250 nan 0.000 0.430 23 G N 2.364 111.164 108.800 -0.000 0.000 2.225 23 G HA2 -0.227 3.760 3.960 0.044 0.000 0.254 23 G HA3 -0.227 3.760 3.960 0.044 0.000 0.254 23 G C -0.096 174.806 174.900 0.003 0.000 0.988 23 G CA 0.314 45.416 45.100 0.003 0.000 0.625 23 G HN 0.460 nan 8.290 nan 0.000 0.527 24 I N 2.186 122.753 120.570 -0.004 0.000 2.331 24 I HA 0.467 4.664 4.170 0.044 0.000 0.292 24 I C -0.089 176.007 176.117 -0.035 0.000 0.998 24 I CA -0.261 61.035 61.300 -0.006 0.000 1.267 24 I CB 1.694 39.692 38.000 -0.003 0.000 1.386 24 I HN -0.007 nan 8.210 nan 0.000 0.476 25 T N 4.217 118.746 114.554 -0.043 0.000 2.840 25 T HA 0.364 4.741 4.350 0.044 0.000 0.287 25 T C -0.164 174.420 174.700 -0.194 0.000 0.991 25 T CA -0.749 61.257 62.100 -0.156 0.000 0.964 25 T CB 1.310 70.072 68.868 -0.177 0.000 0.954 25 T HN 0.685 nan 8.240 nan 0.000 0.438 26 S N 2.832 118.380 115.700 -0.253 0.000 2.549 26 S HA 0.803 5.299 4.470 0.044 0.000 0.297 26 S C -1.299 173.131 174.600 -0.285 0.000 1.115 26 S CA -0.758 57.360 58.200 -0.137 0.000 1.059 26 S CB 0.841 64.012 63.200 -0.049 0.000 1.046 26 S HN 0.561 nan 8.310 nan 0.000 0.506 27 Y N 0.159 120.457 120.300 -0.003 0.000 2.499 27 Y HA 0.805 5.382 4.550 0.044 0.000 0.347 27 Y C 0.279 176.176 175.900 -0.005 0.000 0.987 27 Y CA -0.727 57.371 58.100 -0.004 0.000 1.044 27 Y CB 2.267 40.725 38.460 -0.003 0.000 1.245 27 Y HN 1.159 nan 8.280 nan 0.000 0.461 28 A N 1.136 124.045 122.820 0.149 0.000 2.606 28 A HA 0.878 5.224 4.320 0.044 0.000 0.293 28 A C -1.980 175.644 177.584 0.066 0.000 1.082 28 A CA -0.749 51.338 52.037 0.082 0.000 0.685 28 A CB 1.248 20.276 19.000 0.046 0.000 1.284 28 A HN 0.460 nan 8.150 nan 0.000 0.408 29 V N 0.497 120.439 119.914 0.047 0.000 2.769 29 V HA 0.639 4.785 4.120 0.044 0.000 0.312 29 V C 0.833 176.954 176.094 0.045 0.000 1.061 29 V CA -0.541 61.785 62.300 0.044 0.000 0.931 29 V CB 1.905 33.748 31.823 0.035 0.000 1.010 29 V HN 1.121 nan 8.190 nan 0.000 0.433 30 S N 3.775 119.512 115.700 0.062 0.000 2.546 30 S HA 0.126 4.622 4.470 0.044 0.000 0.290 30 S C -1.470 173.186 174.600 0.094 0.000 1.290 30 S CA -0.509 57.752 58.200 0.102 0.000 1.069 30 S CB 0.820 64.105 63.200 0.142 0.000 0.846 30 S HN 0.615 nan 8.310 nan 0.000 0.495 31 P HA -0.054 nan 4.420 nan 0.000 0.223 31 P C 0.183 177.429 177.300 -0.091 0.000 1.144 31 P CA 1.106 64.175 63.100 -0.052 0.000 0.783 31 P CB -0.027 31.594 31.700 -0.133 0.000 0.771 32 Y N -0.904 119.391 120.300 -0.008 0.000 2.395 32 Y HA 0.078 4.655 4.550 0.045 0.000 0.293 32 Y C 2.245 178.141 175.900 -0.006 0.000 1.123 32 Y CA 0.798 58.894 58.100 -0.007 0.000 1.227 32 Y CB -0.625 37.831 38.460 -0.007 0.000 1.012 32 Y HN -0.109 nan 8.280 nan 0.000 0.552 33 A N -0.493 122.412 122.820 0.140 0.000 2.370 33 A HA 0.168 4.515 4.320 0.044 0.000 0.238 33 A C 0.422 178.030 177.584 0.040 0.000 1.289 33 A CA -0.155 51.929 52.037 0.079 0.000 0.885 33 A CB -0.299 18.739 19.000 0.064 0.000 0.961 33 A HN 0.314 nan 8.150 nan 0.000 0.499 34 Q N 0.372 120.186 119.800 0.023 0.000 2.301 34 Q HA 0.323 4.690 4.340 0.044 0.000 0.267 34 Q C -0.719 175.277 176.000 -0.007 0.000 1.035 34 Q CA -0.848 54.956 55.803 0.001 0.000 0.856 34 Q CB 1.554 30.283 28.738 -0.014 0.000 1.337 34 Q HN 0.299 nan 8.270 nan 0.000 0.450 35 K N 2.901 123.297 120.400 -0.008 0.000 2.472 35 K HA 0.025 4.371 4.320 0.044 0.000 0.280 35 K C -2.008 174.583 176.600 -0.016 0.000 1.028 35 K CA -0.891 55.391 56.287 -0.007 0.000 1.045 35 K CB -0.099 32.398 32.500 -0.005 0.000 0.902 35 K HN 0.331 nan 8.250 nan 0.000 0.478 36 P HA -0.137 nan 4.420 nan 0.000 0.165 36 P C -0.360 176.925 177.300 -0.024 0.000 1.190 36 P CA 0.471 63.558 63.100 -0.021 0.000 1.111 36 P CB -0.405 31.290 31.700 -0.008 0.000 1.648 37 L N -0.280 120.921 121.223 -0.037 0.000 3.642 37 L HA -0.288 4.078 4.340 0.044 0.000 0.613 37 L C 1.403 178.250 176.870 -0.038 0.000 1.064 37 L CA 0.217 55.030 54.840 -0.044 0.000 1.039 37 L CB -1.254 40.772 42.059 -0.055 0.000 1.226 37 L HN 0.357 nan 8.230 nan 0.000 0.764 38 Q N 1.448 121.230 119.800 -0.030 0.000 2.875 38 Q HA 0.676 5.043 4.340 0.044 0.000 0.285 38 Q C 1.575 177.546 176.000 -0.048 0.000 1.123 38 Q CA 0.260 56.053 55.803 -0.016 0.000 0.476 38 Q CB -0.264 28.484 28.738 0.016 0.000 4.981 38 Q HN 0.373 nan 8.270 nan 0.000 0.362 39 G N 0.775 109.559 108.800 -0.026 0.000 4.861 39 G HA2 -0.347 3.639 3.960 0.044 0.000 0.226 39 G HA3 -0.347 3.639 3.960 0.044 0.000 0.226 39 G C 0.117 174.978 174.900 -0.065 0.000 1.350 39 G CA 0.562 45.633 45.100 -0.048 0.000 1.018 39 G HN 0.486 nan 8.290 nan 0.000 0.712 40 I N 2.109 122.579 120.570 -0.166 0.000 2.710 40 I HA 0.477 4.673 4.170 0.044 0.000 0.286 40 I C 0.763 176.751 176.117 -0.214 0.000 1.181 40 I CA 0.699 61.809 61.300 -0.316 0.000 1.430 40 I CB -0.546 37.095 38.000 -0.598 0.000 1.367 40 I HN 0.511 nan 8.210 nan 0.000 0.577 41 F N 5.419 125.404 119.950 0.058 0.000 2.134 41 F HA -0.272 4.276 4.527 0.036 0.000 0.495 41 F C 1.031 176.946 175.800 0.192 0.000 1.259 41 F CA 0.589 58.642 58.000 0.089 0.000 1.591 41 F CB -1.241 37.792 39.000 0.055 0.000 2.539 41 F HN 0.888 nan 8.300 nan 0.000 0.726 42 H N 0.042 119.314 119.070 0.336 0.000 4.627 42 H HA -0.237 4.347 4.556 0.047 0.000 0.092 42 H C 1.052 176.633 175.328 0.421 0.000 0.604 42 H CA 2.007 58.220 56.048 0.274 0.000 1.078 42 H CB -0.909 28.957 29.762 0.173 0.000 0.446 42 H HN 0.694 nan 8.280 nan 0.000 0.751 43 N N -0.634 118.313 118.700 0.412 0.000 2.677 43 N HA 0.381 5.148 4.740 0.044 0.000 0.242 43 N C 0.648 176.062 175.510 -0.160 0.000 1.044 43 N CA 0.529 53.694 53.050 0.192 0.000 0.934 43 N CB 0.865 39.400 38.487 0.080 0.000 1.595 43 N HN 0.206 nan 8.380 nan 0.000 0.459 44 A N 0.603 123.357 122.820 -0.111 0.000 2.793 44 A HA 0.431 4.778 4.320 0.044 0.000 0.301 44 A C 0.646 178.108 177.584 -0.204 0.000 1.172 44 A CA -0.226 51.673 52.037 -0.230 0.000 0.973 44 A CB 0.111 18.999 19.000 -0.186 0.000 1.164 44 A HN 0.164 nan 8.150 nan 0.000 0.542 45 V N -1.042 118.832 119.914 -0.066 0.000 3.307 45 V HA 0.140 4.286 4.120 0.044 0.000 0.244 45 V C 1.367 177.484 176.094 0.037 0.000 1.196 45 V CA 1.360 63.681 62.300 0.034 0.000 1.132 45 V CB -0.219 31.812 31.823 0.347 0.000 0.875 45 V HN 0.721 nan 8.190 nan 0.000 0.468 46 F N 0.499 120.432 119.950 -0.029 0.000 2.727 46 F HA 0.353 4.890 4.527 0.017 0.000 0.302 46 F C 1.465 177.241 175.800 -0.040 0.000 1.097 46 F CA 0.643 58.635 58.000 -0.014 0.000 1.330 46 F CB -0.712 38.301 39.000 0.022 0.000 1.084 46 F HN 0.303 nan 8.300 nan 0.000 0.578 47 N N 0.295 118.727 118.700 -0.448 0.000 2.432 47 N HA 0.033 4.800 4.740 0.044 0.000 0.174 47 N C 0.472 175.823 175.510 -0.265 0.000 1.037 47 N CA 0.476 53.292 53.050 -0.389 0.000 0.892 47 N CB 0.087 38.296 38.487 -0.463 0.000 1.049 47 N HN 0.137 nan 8.380 nan 0.000 0.442 48 S N -0.456 115.011 115.700 -0.388 0.000 2.641 48 S HA 0.250 4.747 4.470 0.044 0.000 0.261 48 S C 0.131 174.492 174.600 -0.398 0.000 1.257 48 S CA 0.109 57.996 58.200 -0.523 0.000 0.983 48 S CB -0.108 62.482 63.200 -1.017 0.000 0.990 48 S HN 0.417 nan 8.310 nan 0.000 0.572 49 F N -1.707 118.279 119.950 0.061 0.000 2.742 49 F HA -0.349 4.184 4.527 0.011 0.000 0.470 49 F C 1.732 177.595 175.800 0.106 0.000 0.557 49 F CA 1.158 59.220 58.000 0.103 0.000 0.930 49 F CB -1.149 37.902 39.000 0.085 0.000 1.616 49 F HN 0.558 nan 8.300 nan 0.000 0.271 50 R N 1.649 122.254 120.500 0.174 0.000 2.276 50 R HA 0.067 4.434 4.340 0.044 0.000 0.203 50 R C 0.961 177.346 176.300 0.142 0.000 1.017 50 R CA 1.038 57.214 56.100 0.125 0.000 1.010 50 R CB -0.089 30.246 30.300 0.058 0.000 0.900 50 R HN 0.046 nan 8.270 nan 0.000 0.469 51 R N 0.404 121.004 120.500 0.168 0.000 3.782 51 R HA 0.188 4.554 4.340 0.044 0.000 0.291 51 R C -0.798 175.709 176.300 0.345 0.000 1.539 51 R CA -0.198 56.013 56.100 0.186 0.000 1.345 51 R CB -0.597 29.768 30.300 0.108 0.000 1.408 51 R HN 0.342 nan 8.270 nan 0.000 0.654 52 F N -0.729 119.311 119.950 0.151 0.000 3.084 52 F HA 0.048 4.598 4.527 0.039 0.000 0.297 52 F C 0.822 176.744 175.800 0.203 0.000 1.152 52 F CA -0.212 57.895 58.000 0.177 0.000 0.748 52 F CB -0.050 39.045 39.000 0.158 0.000 1.756 52 F HN -0.012 nan 8.300 nan 0.000 0.464 53 K N -0.607 119.876 120.400 0.138 0.000 2.387 53 K HA 0.199 4.546 4.320 0.044 0.000 0.197 53 K C 1.198 177.933 176.600 0.225 0.000 1.127 53 K CA 1.194 57.529 56.287 0.079 0.000 0.950 53 K CB 0.466 33.005 32.500 0.065 0.000 1.017 53 K HN 0.189 nan 8.250 nan 0.000 0.519 54 S N 1.609 117.418 115.700 0.181 0.000 2.325 54 S HA -0.054 4.442 4.470 0.044 0.000 0.214 54 S C 1.750 176.472 174.600 0.203 0.000 1.031 54 S CA 0.676 58.986 58.200 0.182 0.000 0.972 54 S CB -0.223 63.077 63.200 0.166 0.000 0.908 54 S HN 0.274 nan 8.310 nan 0.000 0.453 55 Q N 1.032 120.962 119.800 0.216 0.000 2.181 55 Q HA -0.103 4.263 4.340 0.044 0.000 0.205 55 Q C 1.931 177.953 176.000 0.038 0.000 0.980 55 Q CA 1.083 57.040 55.803 0.257 0.000 0.862 55 Q CB -0.816 28.090 28.738 0.280 0.000 0.905 55 Q HN 0.716 nan 8.270 nan 0.000 0.429 56 F N 0.817 120.518 119.950 -0.414 0.000 2.082 56 F HA -0.282 4.289 4.527 0.072 0.000 0.298 56 F C 1.801 177.439 175.800 -0.271 0.000 1.091 56 F CA 1.481 59.115 58.000 -0.610 0.000 1.230 56 F CB -0.712 37.918 39.000 -0.618 0.000 0.983 56 F HN 0.011 nan 8.300 nan 0.000 0.485 57 L N -1.150 119.378 121.223 -1.158 0.000 2.201 57 L HA -0.206 4.161 4.340 0.044 0.000 0.212 57 L C 2.321 178.848 176.870 -0.572 0.000 1.105 57 L CA 1.191 55.382 54.840 -1.081 0.000 0.775 57 L CB -0.747 40.747 42.059 -0.942 0.000 0.913 57 L HN 0.249 nan 8.230 nan 0.000 0.440 58 Y N -1.491 118.654 120.300 -0.257 0.000 2.314 58 Y HA -0.162 4.414 4.550 0.043 0.000 0.293 58 Y C 2.286 178.148 175.900 -0.064 0.000 1.129 58 Y CA 0.755 58.785 58.100 -0.116 0.000 1.201 58 Y CB -0.099 38.328 38.460 -0.055 0.000 0.999 58 Y HN -0.078 nan 8.280 nan 0.000 0.541 59 V N -0.978 118.983 119.914 0.078 0.000 2.374 59 V HA -0.189 3.957 4.120 0.044 0.000 0.241 59 V C 2.217 178.346 176.094 0.058 0.000 1.034 59 V CA 0.653 63.017 62.300 0.108 0.000 1.037 59 V CB -0.698 31.242 31.823 0.195 0.000 0.682 59 V HN 0.249 nan 8.190 nan 0.000 0.463 60 L N 0.041 121.246 121.223 -0.031 0.000 1.997 60 L HA -0.241 4.126 4.340 0.044 0.000 0.216 60 L C 2.419 179.289 176.870 -0.001 0.000 1.074 60 L CA 2.397 57.226 54.840 -0.018 0.000 0.763 60 L CB -0.772 41.222 42.059 -0.108 0.000 0.890 60 L HN 0.309 nan 8.230 nan 0.000 0.434 61 I N -0.311 120.214 120.570 -0.075 0.000 2.127 61 I HA -0.258 3.938 4.170 0.044 0.000 0.241 61 I C -0.232 175.931 176.117 0.077 0.000 1.075 61 I CA 1.418 62.702 61.300 -0.027 0.000 1.334 61 I CB -1.584 36.364 38.000 -0.087 0.000 1.040 61 I HN 0.214 nan 8.210 nan 0.000 0.405 62 P HA -0.180 nan 4.420 nan 0.000 0.215 62 P C 1.497 178.992 177.300 0.325 0.000 1.153 62 P CA 1.906 65.143 63.100 0.230 0.000 0.853 62 P CB -0.031 31.786 31.700 0.196 0.000 0.788 63 A N -0.362 122.599 122.820 0.235 0.000 1.933 63 A HA -0.096 4.250 4.320 0.044 0.000 0.218 63 A C 2.434 180.223 177.584 0.342 0.000 1.175 63 A CA 2.098 54.295 52.037 0.267 0.000 0.628 63 A CB -1.846 17.262 19.000 0.179 0.000 0.814 63 A HN 0.274 nan 8.150 nan 0.000 0.444 64 G N 0.288 109.246 108.800 0.264 0.000 2.484 64 G HA2 -0.204 3.783 3.960 0.044 0.000 0.215 64 G HA3 -0.204 3.783 3.960 0.044 0.000 0.215 64 G C 1.519 176.625 174.900 0.344 0.000 1.219 64 G CA 1.112 46.392 45.100 0.300 0.000 0.791 64 G HN 0.464 nan 8.290 nan 0.000 0.550 65 I N -0.587 120.110 120.570 0.212 0.000 2.185 65 I HA -0.295 3.902 4.170 0.044 0.000 0.246 65 I C 2.570 178.805 176.117 0.198 0.000 1.088 65 I CA 1.462 62.835 61.300 0.122 0.000 1.347 65 I CB -0.383 37.621 38.000 0.007 0.000 1.041 65 I HN 0.160 nan 8.210 nan 0.000 0.415 66 Y N -0.848 119.666 120.300 0.356 0.000 2.220 66 Y HA -0.258 4.317 4.550 0.043 0.000 0.291 66 Y C 2.394 178.563 175.900 0.448 0.000 1.129 66 Y CA 1.777 60.126 58.100 0.416 0.000 1.161 66 Y CB -0.489 38.153 38.460 0.303 0.000 0.997 66 Y HN 0.217 nan 8.280 nan 0.000 0.522 67 W N -0.741 120.810 121.300 0.418 0.000 2.374 67 W HA -0.256 4.433 4.660 0.049 0.000 0.288 67 W C 1.806 178.551 176.519 0.377 0.000 1.218 67 W CA 1.477 59.045 57.345 0.372 0.000 1.245 67 W CB -0.779 28.856 29.460 0.291 0.000 1.126 67 W HN 0.165 nan 8.180 nan 0.000 0.545 68 Y N -1.093 119.314 120.300 0.177 0.000 2.184 68 Y HA -0.230 4.346 4.550 0.044 0.000 0.290 68 Y C 2.378 178.280 175.900 0.003 0.000 1.129 68 Y CA 2.059 60.131 58.100 -0.047 0.000 1.144 68 Y CB -0.964 37.544 38.460 0.080 0.000 0.995 68 Y HN 0.003 nan 8.280 nan 0.000 0.513 69 W N 0.622 121.973 121.300 0.084 0.000 2.335 69 W HA -0.298 4.388 4.660 0.043 0.000 0.311 69 W C 2.342 178.876 176.519 0.024 0.000 1.213 69 W CA 1.559 58.915 57.345 0.019 0.000 1.274 69 W CB -1.253 28.193 29.460 -0.023 0.000 1.148 69 W HN 0.421 nan 8.180 nan 0.000 0.498 70 W N 1.853 123.102 121.300 -0.085 0.000 2.381 70 W HA -0.210 4.476 4.660 0.043 0.000 0.321 70 W C 2.090 178.459 176.519 -0.249 0.000 1.196 70 W CA 1.778 58.981 57.345 -0.237 0.000 1.304 70 W CB -0.800 28.566 29.460 -0.158 0.000 1.166 70 W HN -0.255 nan 8.180 nan 0.000 0.473 71 K N 0.689 120.714 120.400 -0.625 0.000 2.074 71 K HA -0.271 4.076 4.320 0.044 0.000 0.209 71 K C 1.859 178.099 176.600 -0.600 0.000 1.048 71 K CA 1.691 57.493 56.287 -0.808 0.000 0.926 71 K CB -0.881 30.957 32.500 -1.104 0.000 0.713 71 K HN 0.242 nan 8.250 nan 0.000 0.444 72 N N 0.290 118.728 118.700 -0.436 0.000 2.022 72 N HA -0.135 4.632 4.740 0.044 0.000 0.194 72 N C 1.890 177.285 175.510 -0.193 0.000 1.057 72 N CA 1.886 54.777 53.050 -0.265 0.000 0.849 72 N CB -0.537 37.879 38.487 -0.119 0.000 1.044 72 N HN 0.270 nan 8.380 nan 0.000 0.424 73 G N 0.180 108.900 108.800 -0.133 0.000 2.501 73 G HA2 -0.271 3.716 3.960 0.044 0.000 0.220 73 G HA3 -0.271 3.716 3.960 0.044 0.000 0.220 73 G C 1.495 176.286 174.900 -0.182 0.000 1.114 73 G CA 0.862 45.915 45.100 -0.078 0.000 0.757 73 G HN 0.509 nan 8.290 nan 0.000 0.559 74 N N 0.209 118.620 118.700 -0.480 0.000 2.270 74 N HA -0.049 4.718 4.740 0.044 0.000 0.181 74 N C 2.084 177.418 175.510 -0.293 0.000 1.016 74 N CA 1.222 53.901 53.050 -0.619 0.000 0.870 74 N CB -0.083 37.721 38.487 -1.139 0.000 0.979 74 N HN 0.448 nan 8.380 nan 0.000 0.431 75 E N -1.009 119.061 120.200 -0.217 0.000 2.107 75 E HA -0.202 4.175 4.350 0.044 0.000 0.191 75 E C 1.259 177.889 176.600 0.051 0.000 0.982 75 E CA 0.685 57.032 56.400 -0.088 0.000 0.809 75 E CB -0.176 29.461 29.700 -0.105 0.000 0.756 75 E HN 0.480 nan 8.360 nan 0.000 0.459 76 Y N 2.343 122.605 120.300 -0.063 0.000 2.224 76 Y HA -0.231 4.346 4.550 0.044 0.000 0.289 76 Y C 2.002 177.975 175.900 0.123 0.000 1.146 76 Y CA 1.535 59.656 58.100 0.035 0.000 1.182 76 Y CB -0.226 38.236 38.460 0.002 0.000 0.983 76 Y HN 0.020 nan 8.280 nan 0.000 0.524 77 N N 0.314 119.061 118.700 0.077 0.000 2.058 77 N HA -0.264 4.503 4.740 0.044 0.000 0.191 77 N C 1.978 177.542 175.510 0.090 0.000 1.037 77 N CA 1.589 54.677 53.050 0.064 0.000 0.848 77 N CB -0.344 38.143 38.487 0.001 0.000 1.021 77 N HN 0.571 nan 8.380 nan 0.000 0.422 78 E N -0.371 119.852 120.200 0.038 0.000 2.086 78 E HA -0.243 4.133 4.350 0.044 0.000 0.200 78 E C 1.950 178.589 176.600 0.065 0.000 1.012 78 E CA 1.512 57.937 56.400 0.042 0.000 0.812 78 E CB -0.301 29.407 29.700 0.015 0.000 0.743 78 E HN 0.431 nan 8.360 nan 0.000 0.453 79 F N 1.104 121.008 119.950 -0.077 0.000 2.051 79 F HA -0.197 4.356 4.527 0.044 0.000 0.296 79 F C 1.920 177.622 175.800 -0.164 0.000 1.122 79 F CA 1.582 59.518 58.000 -0.107 0.000 1.201 79 F CB -0.436 38.498 39.000 -0.110 0.000 0.978 79 F HN -0.006 nan 8.300 nan 0.000 0.472 80 L N -0.835 120.209 121.223 -0.299 0.000 2.089 80 L HA -0.282 4.085 4.340 0.044 0.000 0.213 80 L C 1.086 177.596 176.870 -0.600 0.000 1.079 80 L CA 1.462 55.983 54.840 -0.532 0.000 0.758 80 L CB -1.087 40.682 42.059 -0.483 0.000 0.891 80 L HN 0.234 nan 8.230 nan 0.000 0.433 81 Y N 0.201 120.345 120.300 -0.259 0.000 2.933 81 Y HA 0.186 4.763 4.550 0.044 0.000 0.380 81 Y C 0.703 176.493 175.900 -0.184 0.000 1.056 81 Y CA -0.515 57.472 58.100 -0.188 0.000 1.704 81 Y CB -0.035 38.352 38.460 -0.122 0.000 1.558 81 Y HN 0.080 nan 8.280 nan 0.000 0.501 82 S N -2.639 112.933 115.700 -0.213 0.000 2.607 82 S HA 0.421 4.917 4.470 0.044 0.000 0.273 82 S C 0.558 175.002 174.600 -0.261 0.000 1.148 82 S CA -1.161 56.927 58.200 -0.187 0.000 0.833 82 S CB 2.007 65.105 63.200 -0.170 0.000 1.130 82 S HN 0.215 nan 8.310 nan 0.000 0.470 83 K N 0.821 121.116 120.400 -0.175 0.000 2.020 83 K HA -0.155 4.192 4.320 0.044 0.000 0.212 83 K C 2.359 178.831 176.600 -0.213 0.000 1.050 83 K CA 1.688 57.879 56.287 -0.160 0.000 0.929 83 K CB -0.845 31.599 32.500 -0.094 0.000 0.714 83 K HN 0.761 nan 8.250 nan 0.000 0.443 84 A N 0.763 123.453 122.820 -0.217 0.000 2.042 84 A HA -0.157 4.190 4.320 0.044 0.000 0.222 84 A C 1.939 179.264 177.584 -0.432 0.000 1.167 84 A CA 2.058 53.978 52.037 -0.196 0.000 0.649 84 A CB -0.560 18.415 19.000 -0.043 0.000 0.809 84 A HN 0.489 nan 8.150 nan 0.000 0.457 85 G N -1.197 107.091 108.800 -0.854 0.000 3.839 85 G HA2 0.270 4.257 3.960 0.044 0.000 0.286 85 G HA3 0.270 4.257 3.960 0.044 0.000 0.286 85 G C 0.972 175.556 174.900 -0.527 0.000 1.005 85 G CA 0.379 44.876 45.100 -1.005 0.000 0.824 85 G HN 0.659 nan 8.290 nan 0.000 0.489 86 R N 0.085 120.365 120.500 -0.367 0.000 2.293 86 R HA 0.088 4.455 4.340 0.044 0.000 0.219 86 R C 1.573 177.758 176.300 -0.192 0.000 1.091 86 R CA 1.491 57.429 56.100 -0.270 0.000 1.004 86 R CB -0.026 30.158 30.300 -0.193 0.000 0.865 86 R HN 0.411 nan 8.270 nan 0.000 0.469 87 E N 0.931 121.040 120.200 -0.152 0.000 2.127 87 E HA -0.140 4.236 4.350 0.044 0.000 0.191 87 E C 1.744 178.311 176.600 -0.056 0.000 0.964 87 E CA 0.496 56.848 56.400 -0.081 0.000 0.832 87 E CB 0.190 29.866 29.700 -0.041 0.000 0.790 87 E HN 0.365 nan 8.360 nan 0.000 0.465 88 E N 0.869 121.047 120.200 -0.038 0.000 2.077 88 E HA -0.184 4.193 4.350 0.044 0.000 0.193 88 E C 2.052 178.627 176.600 -0.042 0.000 0.989 88 E CA 0.923 57.346 56.400 0.039 0.000 0.800 88 E CB -0.319 29.512 29.700 0.219 0.000 0.746 88 E HN 0.282 nan 8.360 nan 0.000 0.452 89 L N 1.355 122.473 121.223 -0.175 0.000 1.970 89 L HA -0.203 4.164 4.340 0.044 0.000 0.212 89 L C 2.308 179.082 176.870 -0.161 0.000 1.071 89 L CA 2.570 57.255 54.840 -0.258 0.000 0.751 89 L CB -1.053 40.725 42.059 -0.468 0.000 0.889 89 L HN 0.425 nan 8.230 nan 0.000 0.432 90 E N -0.273 119.843 120.200 -0.140 0.000 2.333 90 E HA -0.298 4.079 4.350 0.044 0.000 0.200 90 E C 2.206 178.780 176.600 -0.044 0.000 1.010 90 E CA 1.174 57.523 56.400 -0.085 0.000 0.841 90 E CB 0.028 29.684 29.700 -0.074 0.000 0.757 90 E HN 0.468 nan 8.360 nan 0.000 0.508 91 R N 0.278 120.760 120.500 -0.030 0.000 2.055 91 R HA -0.061 4.306 4.340 0.044 0.000 0.221 91 R C 2.293 178.604 176.300 0.019 0.000 1.154 91 R CA 1.368 57.469 56.100 0.002 0.000 0.975 91 R CB -0.088 30.223 30.300 0.019 0.000 0.869 91 R HN 0.194 nan 8.270 nan 0.000 0.437 92 V N -0.017 119.918 119.914 0.035 0.000 3.630 92 V HA 0.083 4.230 4.120 0.044 0.000 0.273 92 V C 1.132 177.260 176.094 0.056 0.000 1.248 92 V CA 0.778 63.119 62.300 0.069 0.000 1.170 92 V CB -0.410 31.500 31.823 0.146 0.000 0.899 92 V HN 0.236 nan 8.190 nan 0.000 0.457 93 N N 1.075 119.785 118.700 0.017 0.000 2.220 93 N HA 0.075 4.841 4.740 0.044 0.000 0.193 93 N C 0.734 176.265 175.510 0.034 0.000 1.052 93 N CA 1.241 54.305 53.050 0.022 0.000 0.898 93 N CB -0.177 38.301 38.487 -0.016 0.000 1.080 93 N HN 0.336 nan 8.380 nan 0.000 0.467 94 V N 0.000 119.926 119.914 0.021 0.000 2.409 94 V HA 0.000 4.147 4.120 0.044 0.000 0.244 94 V CA 0.000 62.314 62.300 0.023 0.000 1.235 94 V CB 0.000 31.832 31.823 0.015 0.000 1.184 94 V HN 0.000 nan 8.190 nan 0.000 0.556