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 3kiy_1_0 DATA FIRST_RESID 2 DATA SEQUENCE AHKKGLGSTR NGRDSQAKRL GVKRYEGQVV RAGNILVRQR GTRFKPGKNV DATA SEQUENCE GMGRDFTLFA LVDGVVEFQD RGRLGRYVHV RPLA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.664 177.584 0.133 0.000 1.274 2 A CA 0.000 52.049 52.037 0.020 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 3 H N -0.130 118.940 119.070 -0.000 0.000 2.573 3 H HA 0.616 5.172 4.556 -0.000 0.000 0.351 3 H C -0.468 174.860 175.328 -0.000 0.000 1.163 3 H CA -0.612 55.436 56.048 -0.000 0.000 1.205 3 H CB 1.891 31.653 29.762 -0.000 0.000 1.605 3 H HN 0.283 nan 8.280 nan 0.000 0.525 4 K N 1.350 121.787 120.400 0.062 0.000 2.350 4 K HA 0.367 4.687 4.320 0.000 0.000 0.241 4 K C -0.999 175.591 176.600 -0.017 0.000 0.994 4 K CA -0.901 55.397 56.287 0.018 0.000 0.839 4 K CB 1.526 34.028 32.500 0.003 0.000 1.244 4 K HN 0.364 nan 8.250 nan 0.000 0.443 5 K N -0.007 120.388 120.400 -0.008 0.000 2.281 5 K HA 0.333 4.653 4.320 0.000 0.000 0.242 5 K C -0.425 176.165 176.600 -0.017 0.000 0.971 5 K CA -0.811 55.468 56.287 -0.015 0.000 0.834 5 K CB 1.850 34.349 32.500 -0.002 0.000 1.181 5 K HN 0.847 nan 8.250 nan 0.000 0.435 6 G N 2.708 111.496 108.800 -0.019 0.000 2.605 6 G HA2 0.245 4.205 3.960 0.000 0.000 0.301 6 G HA3 0.245 4.205 3.960 0.000 0.000 0.301 6 G C 0.290 175.184 174.900 -0.010 0.000 0.881 6 G CA -0.240 44.850 45.100 -0.016 0.000 1.553 6 G HN 0.318 nan 8.290 nan 0.000 0.483 7 L N 1.805 123.023 121.223 -0.008 0.000 2.464 7 L HA 0.504 4.844 4.340 0.000 0.000 0.264 7 L C 1.372 178.239 176.870 -0.005 0.000 1.199 7 L CA -0.527 54.310 54.840 -0.005 0.000 0.818 7 L CB 0.625 42.682 42.059 -0.003 0.000 1.102 7 L HN 0.484 nan 8.230 nan 0.000 0.473 8 G N 0.005 108.803 108.800 -0.003 0.000 2.702 8 G HA2 0.508 4.468 3.960 0.000 0.000 0.254 8 G HA3 0.508 4.468 3.960 0.000 0.000 0.254 8 G C -0.830 174.069 174.900 -0.003 0.000 1.380 8 G CA -0.247 44.851 45.100 -0.003 0.000 1.042 8 G HN 0.567 nan 8.290 nan 0.000 0.557 9 S N -2.760 112.939 115.700 -0.002 0.000 2.740 9 S HA 0.814 5.284 4.470 0.000 0.000 0.300 9 S C -0.173 174.426 174.600 -0.002 0.000 1.147 9 S CA -0.355 57.844 58.200 -0.002 0.000 0.871 9 S CB 1.558 64.757 63.200 -0.002 0.000 1.173 9 S HN 0.766 nan 8.310 nan 0.000 0.510 10 T N 0.845 115.398 114.554 -0.001 0.000 2.718 10 T HA 0.622 4.972 4.350 0.000 0.000 0.267 10 T C 0.318 175.017 174.700 -0.001 0.000 0.957 10 T CA -0.870 61.230 62.100 -0.001 0.000 1.025 10 T CB 1.108 69.976 68.868 -0.001 0.000 1.355 10 T HN 0.614 nan 8.240 nan 0.000 0.572 11 R N -0.751 119.749 120.500 -0.001 0.000 2.532 11 R HA 0.231 4.571 4.340 0.000 0.000 0.312 11 R C 0.580 176.880 176.300 -0.001 0.000 0.923 11 R CA -0.048 56.052 56.100 -0.001 0.000 1.115 11 R CB 0.254 30.554 30.300 -0.001 0.000 1.703 11 R HN 0.507 nan 8.270 nan 0.000 0.498 12 N N 0.796 119.496 118.700 -0.001 0.000 2.362 12 N HA 0.016 4.756 4.740 0.000 0.000 0.204 12 N C 1.097 176.607 175.510 -0.001 0.000 1.166 12 N CA -0.072 52.978 53.050 -0.001 0.000 0.831 12 N CB 0.655 39.141 38.487 -0.001 0.000 1.008 12 N HN 0.149 nan 8.380 nan 0.000 0.472 13 G N 0.576 109.376 108.800 -0.001 0.000 2.990 13 G HA2 -0.070 3.890 3.960 0.000 0.000 0.206 13 G HA3 -0.070 3.890 3.960 0.000 0.000 0.206 13 G C 0.714 175.614 174.900 -0.000 0.000 1.169 13 G CA 0.033 45.133 45.100 -0.000 0.000 0.819 13 G HN 0.229 nan 8.290 nan 0.000 0.517 14 R N -0.721 119.779 120.500 -0.000 0.000 2.700 14 R HA 0.622 4.962 4.340 0.000 0.000 0.253 14 R C -1.141 175.159 176.300 -0.000 0.000 1.091 14 R CA -0.617 55.483 56.100 -0.000 0.000 1.104 14 R CB 1.070 31.370 30.300 -0.000 0.000 1.202 14 R HN 0.130 nan 8.270 nan 0.000 0.532 15 D N -1.076 119.324 120.400 -0.000 0.000 2.951 15 D HA 0.034 4.674 4.640 0.000 0.000 0.262 15 D C -1.718 174.581 176.300 -0.000 0.000 1.110 15 D CA -0.219 53.780 54.000 -0.001 0.000 0.724 15 D CB 1.424 42.224 40.800 -0.001 0.000 1.516 15 D HN 0.325 nan 8.370 nan 0.000 0.447 16 S N 0.961 116.660 115.700 -0.001 0.000 2.638 16 S HA 0.564 5.034 4.470 0.000 0.000 0.298 16 S C -0.171 174.428 174.600 -0.000 0.000 1.111 16 S CA -0.319 57.880 58.200 -0.000 0.000 1.027 16 S CB 1.437 64.637 63.200 -0.000 0.000 1.064 16 S HN 0.447 nan 8.310 nan 0.000 0.525 17 Q N 1.071 120.871 119.800 0.000 0.000 2.560 17 Q HA 0.154 4.494 4.340 0.000 0.000 0.303 17 Q C -0.376 175.624 176.000 -0.001 0.000 1.230 17 Q CA 1.114 56.917 55.803 0.000 0.000 1.023 17 Q CB 0.123 28.861 28.738 0.001 0.000 1.317 17 Q HN 0.757 nan 8.270 nan 0.000 0.482 18 A N 3.115 125.934 122.820 -0.000 0.000 2.838 18 A HA 0.262 4.582 4.320 0.000 0.000 0.337 18 A C -0.481 177.102 177.584 -0.001 0.000 1.383 18 A CA -0.444 51.592 52.037 -0.001 0.000 0.985 18 A CB -0.249 18.751 19.000 -0.001 0.000 1.157 18 A HN 0.559 nan 8.150 nan 0.000 0.497 19 K N 1.916 122.315 120.400 -0.002 0.000 2.166 19 K HA 0.130 4.450 4.320 0.000 0.000 0.273 19 K C -0.260 176.338 176.600 -0.004 0.000 1.095 19 K CA -0.215 56.072 56.287 -0.001 0.000 0.985 19 K CB -0.096 32.404 32.500 -0.000 0.000 1.172 19 K HN 0.589 nan 8.250 nan 0.000 0.401 20 R N 3.822 124.320 120.500 -0.003 0.000 2.474 20 R HA 0.034 4.374 4.340 0.000 0.000 0.339 20 R C -0.161 176.132 176.300 -0.011 0.000 1.033 20 R CA 0.271 56.368 56.100 -0.005 0.000 0.997 20 R CB -0.191 30.107 30.300 -0.002 0.000 0.963 20 R HN 0.419 nan 8.270 nan 0.000 0.438 21 L N 1.148 122.361 121.223 -0.017 0.000 2.635 21 L HA 0.765 5.105 4.340 0.000 0.000 0.250 21 L C 1.116 177.959 176.870 -0.045 0.000 1.117 21 L CA -0.387 54.435 54.840 -0.030 0.000 0.834 21 L CB 0.752 42.791 42.059 -0.034 0.000 1.544 21 L HN 0.760 nan 8.230 nan 0.000 0.511 22 G N -1.173 107.580 108.800 -0.078 0.000 2.373 22 G HA2 -0.030 3.930 3.960 0.000 0.000 0.634 22 G HA3 -0.030 3.930 3.960 0.000 0.000 0.634 22 G C -1.492 173.299 174.900 -0.182 0.000 1.267 22 G CA -0.871 44.161 45.100 -0.113 0.000 1.008 22 G HN 0.378 nan 8.290 nan 0.000 0.497 23 V N 1.764 121.545 119.914 -0.221 0.000 2.408 23 V HA 0.387 4.507 4.120 0.000 0.000 0.267 23 V C 0.839 176.754 176.094 -0.297 0.000 1.047 23 V CA -0.158 61.950 62.300 -0.320 0.000 0.937 23 V CB 1.472 33.061 31.823 -0.390 0.000 0.999 23 V HN 0.655 nan 8.190 nan 0.000 0.472 24 K N 4.060 124.321 120.400 -0.232 0.000 2.374 24 K HA 0.318 4.638 4.320 0.000 0.000 0.196 24 K C 0.451 176.954 176.600 -0.162 0.000 1.023 24 K CA 0.020 56.220 56.287 -0.144 0.000 1.103 24 K CB 0.293 32.755 32.500 -0.063 0.000 0.848 24 K HN 0.423 nan 8.250 nan 0.000 0.528 25 R N -0.841 119.457 120.500 -0.337 0.000 2.795 25 R HA 0.462 4.802 4.340 0.000 0.000 0.268 25 R C -0.710 175.304 176.300 -0.477 0.000 1.041 25 R CA -0.721 55.256 56.100 -0.206 0.000 0.927 25 R CB 0.764 31.055 30.300 -0.014 0.000 1.235 25 R HN -0.110 nan 8.270 nan 0.000 0.463 26 Y N -0.260 120.115 120.300 0.125 0.000 3.168 26 Y HA 0.396 4.946 4.550 0.000 0.000 0.291 26 Y C -0.203 175.782 175.900 0.142 0.000 1.801 26 Y CA -0.964 57.175 58.100 0.064 0.000 1.060 26 Y CB 0.689 39.094 38.460 -0.091 0.000 1.539 26 Y HN 0.316 nan 8.280 nan 0.000 0.500 27 E N -0.264 120.080 120.200 0.240 0.000 2.313 27 E HA 0.464 4.814 4.350 0.000 0.000 0.272 27 E C 0.646 177.329 176.600 0.138 0.000 1.038 27 E CA 0.788 57.308 56.400 0.200 0.000 0.863 27 E CB 0.960 30.752 29.700 0.153 0.000 1.060 27 E HN 0.780 nan 8.360 nan 0.000 0.402 28 G N 1.922 110.794 108.800 0.120 0.000 2.284 28 G HA2 -0.336 3.624 3.960 0.000 0.000 0.247 28 G HA3 -0.336 3.624 3.960 0.000 0.000 0.247 28 G C 0.066 175.018 174.900 0.088 0.000 1.012 28 G CA -0.092 45.059 45.100 0.085 0.000 0.618 28 G HN 0.468 nan 8.290 nan 0.000 0.521 29 Q N 1.166 121.036 119.800 0.117 0.000 2.307 29 Q HA 0.474 4.814 4.340 0.000 0.000 0.259 29 Q C 0.738 176.796 176.000 0.097 0.000 0.998 29 Q CA 0.075 55.944 55.803 0.111 0.000 0.923 29 Q CB 1.913 30.740 28.738 0.148 0.000 1.196 29 Q HN 0.857 nan 8.270 nan 0.000 0.416 30 V N 1.789 121.748 119.914 0.075 0.000 2.686 30 V HA 0.559 4.679 4.120 0.000 0.000 0.295 30 V C 0.155 176.288 176.094 0.064 0.000 1.055 30 V CA -0.418 61.921 62.300 0.065 0.000 1.050 30 V CB 0.910 32.764 31.823 0.051 0.000 0.984 30 V HN 0.530 nan 8.190 nan 0.000 0.482 31 V N 2.646 122.597 119.914 0.062 0.000 3.119 31 V HA 0.808 4.928 4.120 0.000 0.000 0.311 31 V C -0.386 175.741 176.094 0.054 0.000 1.259 31 V CA -1.368 60.968 62.300 0.060 0.000 1.067 31 V CB 2.069 33.932 31.823 0.067 0.000 1.123 31 V HN 1.043 nan 8.190 nan 0.000 0.463 32 R N 0.292 120.825 120.500 0.056 0.000 2.673 32 R HA 0.771 5.111 4.340 0.000 0.000 0.281 32 R C -0.409 175.932 176.300 0.067 0.000 0.991 32 R CA -0.298 55.833 56.100 0.052 0.000 0.896 32 R CB 2.064 32.388 30.300 0.040 0.000 1.201 32 R HN 1.240 nan 8.270 nan 0.000 0.457 33 A N 1.269 124.132 122.820 0.071 0.000 2.598 33 A HA 0.323 4.643 4.320 0.000 0.000 0.239 33 A C 1.330 178.970 177.584 0.093 0.000 1.032 33 A CA 1.509 53.608 52.037 0.103 0.000 0.760 33 A CB -0.567 18.485 19.000 0.086 0.000 0.946 33 A HN 1.032 nan 8.150 nan 0.000 0.512 34 G N 2.297 111.187 108.800 0.150 0.000 2.424 34 G HA2 -0.237 3.723 3.960 0.000 0.000 0.207 34 G HA3 -0.237 3.723 3.960 0.000 0.000 0.207 34 G C 0.322 175.269 174.900 0.078 0.000 1.061 34 G CA 0.126 45.252 45.100 0.043 0.000 0.657 34 G HN 0.950 nan 8.290 nan 0.000 0.508 35 N N 1.764 120.519 118.700 0.093 0.000 2.332 35 N HA 0.298 5.038 4.740 0.000 0.000 0.274 35 N C 0.428 176.012 175.510 0.124 0.000 1.351 35 N CA 0.736 53.835 53.050 0.082 0.000 0.875 35 N CB 0.372 38.903 38.487 0.073 0.000 1.140 35 N HN 0.902 nan 8.380 nan 0.000 0.489 36 I N 2.134 122.764 120.570 0.099 0.000 2.517 36 I HA 0.061 4.231 4.170 0.000 0.000 0.285 36 I C 0.437 176.591 176.117 0.062 0.000 1.106 36 I CA 0.245 61.623 61.300 0.129 0.000 1.402 36 I CB 0.421 38.473 38.000 0.088 0.000 1.399 36 I HN 0.517 nan 8.210 nan 0.000 0.535 37 L N 5.957 127.207 121.223 0.045 0.000 2.307 37 L HA 0.331 4.671 4.340 0.000 0.000 0.211 37 L C 0.335 177.152 176.870 -0.087 0.000 1.099 37 L CA 0.232 55.058 54.840 -0.024 0.000 0.816 37 L CB -0.140 41.894 42.059 -0.041 0.000 0.952 37 L HN 0.551 nan 8.230 nan 0.000 0.455 38 V N 0.099 119.967 119.914 -0.077 0.000 2.924 38 V HA 0.394 4.514 4.120 0.000 0.000 0.300 38 V C -1.124 174.924 176.094 -0.077 0.000 1.227 38 V CA -0.780 61.436 62.300 -0.140 0.000 0.954 38 V CB 2.880 34.548 31.823 -0.259 0.000 1.055 38 V HN 0.051 nan 8.190 nan 0.000 0.429 39 R N 4.358 124.804 120.500 -0.089 0.000 2.343 39 R HA 0.680 5.020 4.340 0.000 0.000 0.320 39 R C -0.653 175.609 176.300 -0.063 0.000 0.956 39 R CA -0.425 55.652 56.100 -0.039 0.000 0.836 39 R CB 1.928 32.211 30.300 -0.028 0.000 1.151 39 R HN 0.926 nan 8.270 nan 0.000 0.450 40 Q N 1.037 120.822 119.800 -0.025 0.000 2.565 40 Q HA 0.516 4.856 4.340 0.000 0.000 0.294 40 Q C 0.042 176.016 176.000 -0.043 0.000 1.005 40 Q CA -1.072 54.700 55.803 -0.051 0.000 0.771 40 Q CB 1.573 30.272 28.738 -0.065 0.000 1.486 40 Q HN 0.052 nan 8.270 nan 0.000 0.422 41 R N 0.294 120.727 120.500 -0.112 0.000 2.048 41 R HA 0.203 4.543 4.340 0.000 0.000 0.224 41 R C 1.102 177.114 176.300 -0.481 0.000 1.163 41 R CA 1.698 57.695 56.100 -0.171 0.000 0.956 41 R CB -0.626 29.592 30.300 -0.136 0.000 0.849 41 R HN 0.808 nan 8.270 nan 0.000 0.435 42 G N -1.330 107.121 108.800 -0.582 0.000 2.945 42 G HA2 0.017 3.977 3.960 0.000 0.000 0.156 42 G HA3 0.017 3.977 3.960 0.000 0.000 0.156 42 G C -0.355 174.033 174.900 -0.853 0.000 1.375 42 G CA 0.027 44.458 45.100 -1.115 0.000 1.039 42 G HN 0.207 nan 8.290 nan 0.000 0.586 43 T N 0.297 114.619 114.554 -0.386 0.000 3.218 43 T HA 0.225 4.575 4.350 0.000 0.000 0.236 43 T C 1.749 176.445 174.700 -0.006 0.000 1.005 43 T CA -0.204 61.894 62.100 -0.003 0.000 1.055 43 T CB -0.604 68.334 68.868 0.117 0.000 1.136 43 T HN 0.394 nan 8.240 nan 0.000 0.577 44 R N 0.366 120.877 120.500 0.020 0.000 2.117 44 R HA -0.017 4.323 4.340 0.000 0.000 0.243 44 R C -0.219 176.266 176.300 0.308 0.000 1.143 44 R CA 1.103 57.293 56.100 0.151 0.000 0.968 44 R CB 0.024 30.444 30.300 0.200 0.000 0.863 44 R HN 0.362 nan 8.270 nan 0.000 0.444 45 F N 0.110 119.991 119.950 -0.115 0.000 2.551 45 F HA 0.387 4.914 4.527 0.000 0.000 0.316 45 F C -0.172 175.488 175.800 -0.234 0.000 1.089 45 F CA -1.182 56.713 58.000 -0.175 0.000 0.915 45 F CB 1.698 40.600 39.000 -0.163 0.000 1.186 45 F HN -0.364 nan 8.300 nan 0.000 0.456 46 K N 3.360 123.574 120.400 -0.310 0.000 2.138 46 K HA 0.495 4.815 4.320 0.000 0.000 0.263 46 K C -2.695 173.709 176.600 -0.327 0.000 0.965 46 K CA -1.882 54.130 56.287 -0.460 0.000 0.868 46 K CB 1.342 33.190 32.500 -1.086 0.000 1.083 46 K HN 0.193 nan 8.250 nan 0.000 0.443 47 P HA -0.023 nan 4.420 nan 0.000 0.266 47 P C -0.312 177.052 177.300 0.106 0.000 1.195 47 P CA 0.100 63.156 63.100 -0.072 0.000 0.768 47 P CB 0.876 32.529 31.700 -0.078 0.000 0.838 48 G N 2.196 111.076 108.800 0.134 0.000 3.234 48 G HA2 0.311 4.271 3.960 0.000 0.000 0.159 48 G HA3 0.311 4.271 3.960 0.000 0.000 0.159 48 G C -0.951 174.125 174.900 0.293 0.000 1.175 48 G CA -0.799 44.601 45.100 0.500 0.000 0.900 48 G HN 0.307 nan 8.290 nan 0.000 0.621 49 K N 1.989 122.553 120.400 0.273 0.000 2.361 49 K HA 0.103 4.423 4.320 0.000 0.000 0.283 49 K C -0.439 176.186 176.600 0.042 0.000 1.078 49 K CA 0.239 56.539 56.287 0.022 0.000 1.041 49 K CB -0.083 32.360 32.500 -0.095 0.000 0.932 49 K HN 0.448 nan 8.250 nan 0.000 0.462 50 N N 0.443 119.148 118.700 0.009 0.000 2.756 50 N HA -0.159 4.581 4.740 0.000 0.000 0.248 50 N C -1.309 174.173 175.510 -0.045 0.000 1.062 50 N CA 0.621 53.668 53.050 -0.006 0.000 0.696 50 N CB -1.156 37.338 38.487 0.012 0.000 0.946 50 N HN 0.204 nan 8.380 nan 0.000 0.548 51 V N -0.383 119.474 119.914 -0.095 0.000 2.569 51 V HA 0.727 4.847 4.120 0.000 0.000 0.301 51 V C 0.827 176.699 176.094 -0.370 0.000 1.044 51 V CA -0.582 61.578 62.300 -0.234 0.000 0.874 51 V CB 2.067 33.801 31.823 -0.148 0.000 1.002 51 V HN 0.358 nan 8.190 nan 0.000 0.424 52 G N 3.357 111.662 108.800 -0.824 0.000 2.461 52 G HA2 0.728 4.688 3.960 0.000 0.000 0.329 52 G HA3 0.728 4.688 3.960 0.000 0.000 0.329 52 G C -0.824 173.617 174.900 -0.766 0.000 1.170 52 G CA -0.662 43.944 45.100 -0.823 0.000 0.935 52 G HN 0.608 nan 8.290 nan 0.000 0.492 53 M N 1.984 121.447 119.600 -0.228 0.000 2.090 53 M HA 0.418 4.898 4.480 0.000 0.000 0.277 53 M C 0.308 176.643 176.300 0.059 0.000 0.935 53 M CA -0.500 54.769 55.300 -0.052 0.000 0.966 53 M CB 1.035 33.584 32.600 -0.085 0.000 1.635 53 M HN 0.697 nan 8.290 nan 0.000 0.446 54 G N 2.744 111.662 108.800 0.196 0.000 2.621 54 G HA2 0.282 4.242 3.960 0.000 0.000 0.271 54 G HA3 0.282 4.242 3.960 0.000 0.000 0.271 54 G C 0.527 175.399 174.900 -0.048 0.000 1.236 54 G CA -0.502 44.655 45.100 0.096 0.000 0.958 54 G HN 0.935 nan 8.290 nan 0.000 0.512 55 R N -0.101 120.360 120.500 -0.064 0.000 2.261 55 R HA -0.246 4.094 4.340 0.000 0.000 0.252 55 R C 1.641 177.855 176.300 -0.143 0.000 1.116 55 R CA 2.283 58.319 56.100 -0.107 0.000 0.942 55 R CB -0.365 29.908 30.300 -0.044 0.000 0.932 55 R HN 0.726 nan 8.270 nan 0.000 0.441 56 D N -0.915 119.480 120.400 -0.009 0.000 2.352 56 D HA -0.026 4.614 4.640 0.000 0.000 0.236 56 D C -0.059 176.454 176.300 0.356 0.000 1.148 56 D CA -0.122 53.975 54.000 0.162 0.000 0.844 56 D CB -0.445 40.435 40.800 0.133 0.000 0.933 56 D HN 0.375 nan 8.370 nan 0.000 0.507 57 F N -1.432 118.530 119.950 0.019 0.000 2.840 57 F HA -0.242 4.285 4.527 0.000 0.000 0.310 57 F C 0.392 176.197 175.800 0.010 0.000 0.688 57 F CA 0.651 58.656 58.000 0.008 0.000 1.286 57 F CB -2.524 36.473 39.000 -0.004 0.000 1.612 57 F HN -0.095 nan 8.300 nan 0.000 0.335 58 T N 3.006 117.657 114.554 0.162 0.000 2.870 58 T HA 0.485 4.835 4.350 0.000 0.000 0.300 58 T C 0.389 175.175 174.700 0.144 0.000 0.989 58 T CA -0.029 62.152 62.100 0.135 0.000 1.139 58 T CB 0.659 69.605 68.868 0.130 0.000 0.920 58 T HN 0.123 nan 8.240 nan 0.000 0.537 59 L N 5.642 126.908 121.223 0.071 0.000 2.287 59 L HA 0.621 4.961 4.340 0.000 0.000 0.287 59 L C -0.332 176.552 176.870 0.024 0.000 1.022 59 L CA -0.905 53.915 54.840 -0.034 0.000 0.814 59 L CB 0.475 42.479 42.059 -0.093 0.000 1.217 59 L HN 0.649 nan 8.230 nan 0.000 0.420 60 F N 1.443 121.378 119.950 -0.024 0.000 2.631 60 F HA 0.938 5.465 4.527 0.000 0.000 0.328 60 F C -0.035 175.760 175.800 -0.009 0.000 1.067 60 F CA -1.223 56.766 58.000 -0.018 0.000 0.969 60 F CB 1.048 40.039 39.000 -0.014 0.000 1.332 60 F HN 0.386 nan 8.300 nan 0.000 0.490 61 A N 1.127 124.064 122.820 0.196 0.000 2.304 61 A HA 0.652 4.972 4.320 0.000 0.000 0.271 61 A C -0.046 177.673 177.584 0.226 0.000 1.091 61 A CA -0.595 51.502 52.037 0.101 0.000 0.812 61 A CB 0.559 19.616 19.000 0.096 0.000 1.056 61 A HN 0.989 nan 8.150 nan 0.000 0.489 62 L N 0.691 121.977 121.223 0.106 0.000 2.817 62 L HA 0.256 4.596 4.340 0.000 0.000 0.248 62 L C -0.232 176.693 176.870 0.093 0.000 1.133 62 L CA 0.190 55.113 54.840 0.137 0.000 0.935 62 L CB 0.729 42.831 42.059 0.070 0.000 1.266 62 L HN 0.673 nan 8.230 nan 0.000 0.535 63 V N -5.055 114.902 119.914 0.072 0.000 3.120 63 V HA 0.473 4.593 4.120 0.000 0.000 0.303 63 V C -1.626 174.500 176.094 0.053 0.000 1.238 63 V CA -1.112 61.221 62.300 0.055 0.000 1.008 63 V CB 1.960 33.807 31.823 0.040 0.000 1.064 63 V HN -0.039 nan 8.190 nan 0.000 0.434 64 D N 2.348 122.775 120.400 0.046 0.000 2.358 64 D HA 0.652 5.292 4.640 0.000 0.000 0.258 64 D C 0.523 176.849 176.300 0.042 0.000 1.223 64 D CA 1.577 55.603 54.000 0.044 0.000 0.886 64 D CB 1.100 41.922 40.800 0.037 0.000 1.120 64 D HN 1.259 nan 8.370 nan 0.000 0.482 65 G N 0.189 109.018 108.800 0.048 0.000 2.427 65 G HA2 0.384 4.344 3.960 0.000 0.000 0.306 65 G HA3 0.384 4.344 3.960 0.000 0.000 0.306 65 G C -1.398 173.538 174.900 0.060 0.000 1.280 65 G CA -0.675 44.454 45.100 0.049 0.000 0.837 65 G HN 0.336 nan 8.290 nan 0.000 0.482 66 V N 0.067 120.020 119.914 0.065 0.000 2.644 66 V HA 0.520 4.640 4.120 0.000 0.000 0.295 66 V C 0.389 176.543 176.094 0.101 0.000 1.053 66 V CA -0.508 61.841 62.300 0.082 0.000 0.987 66 V CB 1.519 33.389 31.823 0.079 0.000 1.006 66 V HN 0.572 nan 8.190 nan 0.000 0.472 67 V N 4.715 124.705 119.914 0.127 0.000 2.567 67 V HA 0.471 4.591 4.120 0.000 0.000 0.289 67 V C 0.032 176.259 176.094 0.222 0.000 1.049 67 V CA -0.380 62.013 62.300 0.156 0.000 0.969 67 V CB 1.356 33.289 31.823 0.183 0.000 0.995 67 V HN 1.067 nan 8.190 nan 0.000 0.471 68 E N 3.070 123.401 120.200 0.218 0.000 2.340 68 E HA 0.623 4.973 4.350 0.000 0.000 0.273 68 E C -1.963 174.799 176.600 0.270 0.000 0.891 68 E CA -0.793 55.779 56.400 0.288 0.000 0.757 68 E CB 2.062 31.889 29.700 0.212 0.000 1.231 68 E HN 0.309 nan 8.360 nan 0.000 0.439 69 F N 1.079 121.068 119.950 0.064 0.000 2.469 69 F HA 0.385 4.912 4.527 0.000 0.000 0.332 69 F C 0.078 175.890 175.800 0.021 0.000 1.103 69 F CA -0.530 57.489 58.000 0.032 0.000 0.979 69 F CB 2.192 41.241 39.000 0.082 0.000 1.137 69 F HN 0.487 nan 8.300 nan 0.000 0.463 70 Q N 2.924 122.761 119.800 0.061 0.000 2.304 70 Q HA 0.233 4.573 4.340 0.000 0.000 0.270 70 Q C -1.967 174.059 176.000 0.043 0.000 1.035 70 Q CA -0.690 55.159 55.803 0.077 0.000 0.781 70 Q CB 2.095 30.909 28.738 0.125 0.000 1.261 70 Q HN 0.645 nan 8.270 nan 0.000 0.444 71 D N 4.008 124.437 120.400 0.047 0.000 2.427 71 D HA 0.216 4.856 4.640 0.000 0.000 0.226 71 D C -0.667 175.654 176.300 0.035 0.000 1.076 71 D CA -0.303 53.710 54.000 0.021 0.000 0.849 71 D CB 0.742 41.547 40.800 0.009 0.000 1.052 71 D HN 0.564 nan 8.370 nan 0.000 0.515 72 R N 3.111 123.648 120.500 0.062 0.000 4.306 72 R HA 0.320 4.660 4.340 0.000 0.000 0.266 72 R C 1.404 177.727 176.300 0.039 0.000 1.624 72 R CA -0.386 55.737 56.100 0.038 0.000 1.487 72 R CB 0.394 30.701 30.300 0.013 0.000 1.441 72 R HN 0.602 nan 8.270 nan 0.000 0.750 73 G N 2.175 110.989 108.800 0.022 0.000 2.596 73 G HA2 -0.401 3.559 3.960 0.000 0.000 0.421 73 G HA3 -0.401 3.559 3.960 0.000 0.000 0.421 73 G C 0.826 175.738 174.900 0.021 0.000 1.364 73 G CA 0.023 45.132 45.100 0.015 0.000 0.954 73 G HN 0.487 nan 8.290 nan 0.000 0.524 74 R N 0.063 120.573 120.500 0.017 0.000 2.455 74 R HA 0.018 4.358 4.340 0.000 0.000 0.211 74 R C 2.080 178.400 176.300 0.033 0.000 1.143 74 R CA 0.830 56.941 56.100 0.018 0.000 1.110 74 R CB -0.774 29.534 30.300 0.013 0.000 0.819 74 R HN 0.505 nan 8.270 nan 0.000 0.485 75 L N -1.566 119.690 121.223 0.055 0.000 2.609 75 L HA 0.197 4.537 4.340 0.000 0.000 0.230 75 L C 0.799 177.772 176.870 0.172 0.000 1.064 75 L CA 0.534 55.436 54.840 0.104 0.000 0.873 75 L CB 0.432 42.548 42.059 0.095 0.000 1.139 75 L HN 0.378 nan 8.230 nan 0.000 0.490 76 G N 0.537 109.409 108.800 0.120 0.000 2.316 76 G HA2 -0.024 3.936 3.960 0.000 0.000 0.349 76 G HA3 -0.024 3.936 3.960 0.000 0.000 0.349 76 G C -1.214 173.694 174.900 0.013 0.000 1.274 76 G CA -0.952 44.166 45.100 0.030 0.000 1.018 76 G HN 0.064 nan 8.290 nan 0.000 0.486 77 R N -0.070 120.302 120.500 -0.214 0.000 2.422 77 R HA 0.515 4.855 4.340 0.000 0.000 0.307 77 R C -1.448 174.603 176.300 -0.414 0.000 1.004 77 R CA -0.546 55.370 56.100 -0.307 0.000 0.882 77 R CB 1.418 31.322 30.300 -0.659 0.000 1.164 77 R HN 0.430 nan 8.270 nan 0.000 0.489 78 Y N 0.870 120.973 120.300 -0.328 0.000 2.387 78 Y HA 0.472 5.022 4.550 0.000 0.000 0.330 78 Y C 0.357 175.870 175.900 -0.646 0.000 1.133 78 Y CA -1.000 56.868 58.100 -0.386 0.000 1.152 78 Y CB 1.786 40.097 38.460 -0.250 0.000 1.215 78 Y HN 0.146 nan 8.280 nan 0.000 0.466 79 V N 4.075 123.662 119.914 -0.544 0.000 2.483 79 V HA 0.364 4.484 4.120 0.000 0.000 0.297 79 V C -0.528 175.248 176.094 -0.531 0.000 1.027 79 V CA -0.823 61.056 62.300 -0.701 0.000 0.855 79 V CB 1.059 32.431 31.823 -0.750 0.000 0.995 79 V HN 0.793 nan 8.190 nan 0.000 0.424 80 H N 3.127 122.139 119.070 -0.096 0.000 2.693 80 H HA 0.710 5.266 4.556 0.000 0.000 0.348 80 H C -0.969 174.345 175.328 -0.024 0.000 1.222 80 H CA -0.888 55.133 56.048 -0.045 0.000 1.270 80 H CB 2.352 32.104 29.762 -0.016 0.000 1.798 80 H HN 0.343 nan 8.280 nan 0.000 0.592 81 V N 1.870 121.863 119.914 0.131 0.000 2.305 81 V HA 0.188 4.308 4.120 0.000 0.000 0.275 81 V C 0.538 176.676 176.094 0.073 0.000 1.020 81 V CA -0.744 61.605 62.300 0.081 0.000 0.811 81 V CB 0.953 32.805 31.823 0.049 0.000 1.031 81 V HN 0.597 nan 8.190 nan 0.000 0.439 82 R N 6.054 126.601 120.500 0.078 0.000 2.419 82 R HA 0.309 4.649 4.340 0.000 0.000 0.305 82 R C -2.399 173.927 176.300 0.044 0.000 1.242 82 R CA -1.404 54.727 56.100 0.053 0.000 1.105 82 R CB 0.447 30.784 30.300 0.061 0.000 1.116 82 R HN 0.373 nan 8.270 nan 0.000 0.523 83 P HA -0.167 nan 4.420 nan 0.000 0.269 83 P C -0.788 176.529 177.300 0.028 0.000 1.200 83 P CA 0.092 63.210 63.100 0.030 0.000 0.779 83 P CB 0.451 32.164 31.700 0.022 0.000 0.841 84 L N 0.971 122.210 121.223 0.027 0.000 2.536 84 L HA 0.206 4.546 4.340 0.000 0.000 0.282 84 L C 1.145 178.027 176.870 0.019 0.000 1.147 84 L CA 0.360 55.215 54.840 0.025 0.000 0.936 84 L CB -1.379 40.694 42.059 0.024 0.000 1.279 84 L HN 0.357 nan 8.230 nan 0.000 0.461 85 A N 0.000 122.830 122.820 0.017 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.044 52.037 0.012 0.000 0.836 85 A CB 0.000 19.006 19.000 0.011 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486