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 1wby_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 0.000 176.213 176.117 0.160 0.000 1.063 1 I CA 0.000 61.347 61.300 0.078 0.000 1.566 1 I CB 0.000 38.020 38.000 0.033 0.000 1.214 2 Q N 6.342 126.239 119.800 0.161 0.000 2.397 2 Q HA 0.588 4.928 4.340 -0.000 0.000 0.275 2 Q C -1.542 174.601 176.000 0.239 0.000 1.090 2 Q CA -1.215 54.730 55.803 0.237 0.000 0.809 2 Q CB 3.176 32.013 28.738 0.165 0.000 1.362 2 Q HN 0.353 nan 8.270 nan 0.000 0.431 3 K N 1.540 122.142 120.400 0.336 0.000 2.345 3 K HA 0.413 4.732 4.320 -0.000 0.000 0.255 3 K C -0.947 175.818 176.600 0.275 0.000 0.934 3 K CA -0.583 55.865 56.287 0.268 0.000 0.801 3 K CB 2.090 34.736 32.500 0.243 0.000 1.137 3 K HN 0.526 nan 8.250 nan 0.000 0.424 4 T N 5.138 119.805 114.554 0.188 0.000 2.814 4 T HA 0.153 4.503 4.350 -0.000 0.000 0.297 4 T C -2.194 172.564 174.700 0.097 0.000 0.956 4 T CA -1.210 60.978 62.100 0.147 0.000 1.123 4 T CB 0.455 69.389 68.868 0.111 0.000 0.902 4 T HN 0.318 nan 8.240 nan 0.000 0.528 5 P HA 0.039 nan 4.420 nan 0.000 0.266 5 P C -0.421 176.905 177.300 0.044 0.000 1.195 5 P CA -0.106 63.017 63.100 0.037 0.000 0.768 5 P CB 0.628 32.240 31.700 -0.147 0.000 0.838 6 Q N 1.736 121.570 119.800 0.056 0.000 2.222 6 Q HA 0.595 4.935 4.340 -0.000 0.000 0.252 6 Q C -0.288 175.724 176.000 0.021 0.000 0.926 6 Q CA -0.597 55.226 55.803 0.033 0.000 0.899 6 Q CB 1.220 29.971 28.738 0.022 0.000 1.250 6 Q HN 0.427 nan 8.270 nan 0.000 0.441 7 I N 1.710 122.304 120.570 0.040 0.000 2.512 7 I HA 0.246 4.416 4.170 -0.000 0.000 0.287 7 I C -0.704 175.487 176.117 0.123 0.000 1.069 7 I CA -0.525 60.813 61.300 0.064 0.000 1.056 7 I CB 1.945 39.969 38.000 0.040 0.000 1.229 7 I HN 0.376 nan 8.210 nan 0.000 0.429 8 Q N 5.032 124.961 119.800 0.215 0.000 2.333 8 Q HA 0.674 5.014 4.340 -0.000 0.000 0.267 8 Q C -1.275 174.982 176.000 0.429 0.000 1.012 8 Q CA -0.877 55.110 55.803 0.307 0.000 0.824 8 Q CB 3.514 32.433 28.738 0.302 0.000 1.290 8 Q HN 0.408 nan 8.270 nan 0.000 0.449 9 V N 3.833 123.985 119.914 0.397 0.000 2.448 9 V HA 0.615 4.735 4.120 -0.000 0.000 0.295 9 V C -1.090 175.330 176.094 0.542 0.000 1.025 9 V CA -0.706 61.792 62.300 0.330 0.000 0.859 9 V CB 0.628 32.595 31.823 0.239 0.000 0.988 9 V HN 0.758 nan 8.190 nan 0.000 0.431 10 Y N 1.539 121.924 120.300 0.141 0.000 2.638 10 Y HA 0.692 5.242 4.550 -0.000 0.000 0.334 10 Y C -0.410 175.450 175.900 -0.067 0.000 1.182 10 Y CA -1.222 57.001 58.100 0.204 0.000 1.102 10 Y CB 0.710 39.267 38.460 0.161 0.000 1.343 10 Y HN 0.590 nan 8.280 nan 0.000 0.463 11 S N 1.681 117.429 115.700 0.080 0.000 2.646 11 S HA 0.443 4.913 4.470 -0.000 0.000 0.276 11 S C 0.864 175.462 174.600 -0.004 0.000 1.222 11 S CA -0.401 57.744 58.200 -0.092 0.000 1.014 11 S CB 2.114 65.398 63.200 0.139 0.000 0.991 11 S HN 1.051 nan 8.310 nan 0.000 0.533 12 R N 0.600 121.016 120.500 -0.139 0.000 2.081 12 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 12 R C 0.133 176.219 176.300 -0.356 0.000 1.131 12 R CA 1.168 57.092 56.100 -0.294 0.000 0.960 12 R CB -0.177 29.819 30.300 -0.506 0.000 0.856 12 R HN 0.781 nan 8.270 nan 0.000 0.436 13 H N -0.324 118.790 119.070 0.073 0.000 2.616 13 H HA 0.347 4.903 4.556 -0.000 0.000 0.353 13 H C -2.336 173.057 175.328 0.109 0.000 1.170 13 H CA -2.899 53.190 56.048 0.068 0.000 1.212 13 H CB 1.244 31.025 29.762 0.031 0.000 1.653 13 H HN 0.045 nan 8.280 nan 0.000 0.537 14 P HA 0.037 nan 4.420 nan 0.000 0.268 14 P C -2.352 175.062 177.300 0.190 0.000 1.204 14 P CA -0.865 62.347 63.100 0.188 0.000 0.768 14 P CB -0.053 31.726 31.700 0.131 0.000 0.842 15 P HA 0.254 nan 4.420 nan 0.000 0.285 15 P C -0.871 176.514 177.300 0.142 0.000 1.259 15 P CA -0.114 63.129 63.100 0.239 0.000 0.794 15 P CB 1.125 33.130 31.700 0.509 0.000 0.940 16 E N 1.790 122.033 120.200 0.071 0.000 2.241 16 E HA 0.243 4.593 4.350 -0.000 0.000 0.263 16 E C -0.591 176.020 176.600 0.017 0.000 0.882 16 E CA -0.911 55.514 56.400 0.042 0.000 0.769 16 E CB 1.063 30.773 29.700 0.017 0.000 1.185 16 E HN 0.337 nan 8.360 nan 0.000 0.415 17 N N 1.507 120.231 118.700 0.040 0.000 2.359 17 N HA 0.025 4.765 4.740 -0.000 0.000 0.261 17 N C 1.043 176.554 175.510 0.001 0.000 1.267 17 N CA 1.517 54.587 53.050 0.034 0.000 0.864 17 N CB 0.973 39.492 38.487 0.054 0.000 1.063 17 N HN 0.955 nan 8.380 nan 0.000 0.474 18 G N 1.141 109.928 108.800 -0.021 0.000 2.213 18 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.236 18 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.236 18 G C 0.215 175.079 174.900 -0.060 0.000 0.991 18 G CA -0.092 44.989 45.100 -0.031 0.000 0.629 18 G HN 0.532 nan 8.290 nan 0.000 0.517 19 K N 1.677 122.025 120.400 -0.086 0.000 2.234 19 K HA 0.471 4.791 4.320 -0.000 0.000 0.277 19 K C -2.511 173.988 176.600 -0.169 0.000 1.038 19 K CA -1.999 54.228 56.287 -0.101 0.000 0.888 19 K CB 1.460 33.913 32.500 -0.078 0.000 1.091 19 K HN 0.039 nan 8.250 nan 0.000 0.467 20 P HA 0.044 nan 4.420 nan 0.000 0.266 20 P C -0.434 176.771 177.300 -0.159 0.000 1.195 20 P CA 0.152 63.154 63.100 -0.163 0.000 0.768 20 P CB 0.575 32.223 31.700 -0.086 0.000 0.838 21 N N 1.679 120.262 118.700 -0.195 0.000 3.344 21 N HA 0.446 5.186 4.740 -0.000 0.000 0.296 21 N C -1.746 173.848 175.510 0.140 0.000 1.571 21 N CA -0.416 52.607 53.050 -0.045 0.000 0.844 21 N CB 1.370 39.716 38.487 -0.235 0.000 1.718 21 N HN 0.038 nan 8.380 nan 0.000 0.589 22 I N 2.213 122.914 120.570 0.219 0.000 2.436 22 I HA 0.364 4.534 4.170 -0.000 0.000 0.289 22 I C -0.528 175.550 176.117 -0.065 0.000 1.010 22 I CA -0.639 60.730 61.300 0.115 0.000 1.098 22 I CB 1.406 39.396 38.000 -0.018 0.000 1.266 22 I HN 0.397 nan 8.210 nan 0.000 0.434 23 L N 7.584 128.566 121.223 -0.402 0.000 2.289 23 L HA 0.461 4.801 4.340 -0.000 0.000 0.285 23 L C -0.258 176.284 176.870 -0.548 0.000 1.049 23 L CA 0.087 54.379 54.840 -0.912 0.000 0.804 23 L CB 0.578 41.687 42.059 -1.583 0.000 1.195 23 L HN 0.445 nan 8.230 nan 0.000 0.428 24 N N 3.331 121.637 118.700 -0.656 0.000 2.405 24 N HA 0.390 5.130 4.740 -0.000 0.000 0.299 24 N C -1.353 173.878 175.510 -0.465 0.000 1.075 24 N CA -0.321 52.366 53.050 -0.606 0.000 0.884 24 N CB 1.879 39.714 38.487 -1.086 0.000 1.194 24 N HN 0.603 nan 8.380 nan 0.000 0.491 25 c N 3.794 122.288 118.600 -0.177 0.000 2.356 25 c HA 0.430 5.000 4.570 -0.000 0.000 0.324 25 c C -1.183 173.009 174.090 0.170 0.000 1.167 25 c CA -0.744 55.582 56.329 -0.005 0.000 1.420 25 c CB -1.316 41.174 42.510 -0.034 0.000 2.036 25 c HN 0.677 nan 8.230 nan 0.000 0.435 26 Y N 5.892 126.281 120.300 0.148 0.000 2.356 26 Y HA 0.665 5.215 4.550 -0.000 0.000 0.334 26 Y C -0.722 175.292 175.900 0.189 0.000 0.958 26 Y CA -0.686 57.540 58.100 0.211 0.000 1.196 26 Y CB 1.226 39.891 38.460 0.342 0.000 1.137 26 Y HN 0.524 nan 8.280 nan 0.000 0.485 27 V N 6.805 126.699 119.914 -0.032 0.000 2.357 27 V HA 0.557 4.677 4.120 -0.000 0.000 0.284 27 V C -0.040 176.097 176.094 0.071 0.000 1.018 27 V CA -0.313 61.987 62.300 -0.001 0.000 0.841 27 V CB 1.221 33.051 31.823 0.012 0.000 0.991 27 V HN 0.888 nan 8.190 nan 0.000 0.437 28 T N 1.180 115.745 114.554 0.019 0.000 2.858 28 T HA 0.597 4.947 4.350 -0.000 0.000 0.285 28 T C -0.182 174.602 174.700 0.139 0.000 1.052 28 T CA -0.613 61.495 62.100 0.013 0.000 1.009 28 T CB 1.632 70.358 68.868 -0.237 0.000 1.241 28 T HN 0.272 nan 8.240 nan 0.000 0.542 29 Q N -0.672 119.147 119.800 0.031 0.000 2.494 29 Q HA -0.117 4.223 4.340 -0.000 0.000 0.272 29 Q C -0.635 175.444 176.000 0.132 0.000 1.145 29 Q CA 0.859 56.695 55.803 0.055 0.000 0.943 29 Q CB -2.520 26.252 28.738 0.055 0.000 1.338 29 Q HN 0.758 nan 8.270 nan 0.000 0.492 30 F N -2.128 117.875 119.950 0.088 0.000 2.522 30 F HA 0.859 5.385 4.527 -0.000 0.000 0.324 30 F C -0.136 175.843 175.800 0.297 0.000 1.077 30 F CA -1.045 56.974 58.000 0.032 0.000 0.944 30 F CB 1.846 40.637 39.000 -0.348 0.000 1.175 30 F HN 0.058 nan 8.300 nan 0.000 0.468 31 H N 2.626 121.954 119.070 0.431 0.000 3.029 31 H HA 0.400 4.956 4.556 -0.000 0.000 0.358 31 H C -3.246 172.377 175.328 0.492 0.000 1.129 31 H CA -1.863 54.456 56.048 0.452 0.000 1.230 31 H CB 3.233 33.178 29.762 0.304 0.000 1.827 31 H HN 0.531 nan 8.280 nan 0.000 0.530 32 P HA 0.163 nan 4.420 nan 0.000 0.277 32 P C -2.197 175.073 177.300 -0.050 0.000 1.271 32 P CA -1.229 61.511 63.100 -0.599 0.000 0.795 32 P CB 0.773 32.193 31.700 -0.466 0.000 1.101 33 P HA -0.188 nan 4.420 nan 0.000 0.216 33 P C 0.839 178.124 177.300 -0.025 0.000 1.150 33 P CA 1.466 64.208 63.100 -0.595 0.000 0.837 33 P CB -0.487 30.571 31.700 -1.069 0.000 0.786 34 H N 0.742 119.752 119.070 -0.099 0.000 3.034 34 H HA 0.232 4.788 4.556 -0.000 0.000 0.324 34 H C -0.221 175.105 175.328 -0.002 0.000 1.015 34 H CA 0.644 56.657 56.048 -0.058 0.000 1.429 34 H CB -0.040 29.667 29.762 -0.091 0.000 1.429 34 H HN 0.032 nan 8.280 nan 0.000 0.585 35 I N 4.158 124.348 120.570 -0.632 0.000 2.908 35 I HA 0.167 4.337 4.170 -0.000 0.000 0.300 35 I C -1.412 174.409 176.117 -0.493 0.000 1.385 35 I CA -0.566 60.457 61.300 -0.462 0.000 1.004 35 I CB 2.305 39.963 38.000 -0.570 0.000 1.309 35 I HN 0.626 nan 8.210 nan 0.000 0.449 36 E N 6.600 126.612 120.200 -0.313 0.000 2.199 36 E HA 0.604 4.954 4.350 -0.000 0.000 0.265 36 E C -1.414 175.089 176.600 -0.160 0.000 0.882 36 E CA -0.445 55.828 56.400 -0.211 0.000 0.759 36 E CB 2.608 32.227 29.700 -0.135 0.000 1.148 36 E HN 0.345 nan 8.360 nan 0.000 0.412 37 I N 2.572 123.059 120.570 -0.137 0.000 2.436 37 I HA 0.257 4.427 4.170 -0.000 0.000 0.289 37 I C -0.417 175.647 176.117 -0.087 0.000 1.010 37 I CA -0.597 60.636 61.300 -0.112 0.000 1.098 37 I CB 1.696 39.632 38.000 -0.108 0.000 1.266 37 I HN 0.334 nan 8.210 nan 0.000 0.434 38 Q N 6.149 125.902 119.800 -0.078 0.000 2.345 38 Q HA 0.668 5.008 4.340 -0.000 0.000 0.268 38 Q C -1.121 174.839 176.000 -0.068 0.000 1.054 38 Q CA -0.849 54.915 55.803 -0.066 0.000 0.835 38 Q CB 3.222 31.927 28.738 -0.056 0.000 1.339 38 Q HN 0.532 nan 8.270 nan 0.000 0.447 39 M N 2.869 122.433 119.600 -0.061 0.000 2.404 39 M HA 0.533 5.013 4.480 -0.000 0.000 0.338 39 M C -1.050 175.236 176.300 -0.024 0.000 1.150 39 M CA -0.586 54.682 55.300 -0.055 0.000 1.016 39 M CB 1.250 33.806 32.600 -0.073 0.000 1.672 39 M HN 0.374 nan 8.290 nan 0.000 0.448 40 L N 2.397 123.616 121.223 -0.006 0.000 2.386 40 L HA 0.597 4.937 4.340 -0.000 0.000 0.271 40 L C -0.524 176.354 176.870 0.012 0.000 0.993 40 L CA -0.767 54.071 54.840 -0.004 0.000 0.819 40 L CB 2.178 44.214 42.059 -0.039 0.000 1.294 40 L HN 0.638 nan 8.230 nan 0.000 0.414 41 K N 3.153 123.530 120.400 -0.037 0.000 2.307 41 K HA 0.304 4.624 4.320 -0.000 0.000 0.263 41 K C -0.300 176.209 176.600 -0.151 0.000 0.973 41 K CA -0.478 55.676 56.287 -0.222 0.000 0.846 41 K CB 0.759 33.169 32.500 -0.149 0.000 1.100 41 K HN 0.659 nan 8.250 nan 0.000 0.438 42 N N 3.097 121.698 118.700 -0.166 0.000 2.710 42 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 42 N C 0.470 175.977 175.510 -0.005 0.000 1.059 42 N CA 1.490 54.505 53.050 -0.058 0.000 0.720 42 N CB -1.346 37.104 38.487 -0.063 0.000 0.983 42 N HN 1.099 nan 8.380 nan 0.000 0.544 43 G N -1.345 107.466 108.800 0.017 0.000 2.148 43 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.254 43 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.254 43 G C -0.015 174.887 174.900 0.002 0.000 0.981 43 G CA 0.980 46.095 45.100 0.025 0.000 0.670 43 G HN 0.733 nan 8.290 nan 0.000 0.528 44 K N 0.722 121.116 120.400 -0.010 0.000 2.274 44 K HA 0.583 4.903 4.320 -0.000 0.000 0.262 44 K C 0.434 177.029 176.600 -0.009 0.000 0.961 44 K CA -0.969 55.313 56.287 -0.008 0.000 0.833 44 K CB 0.880 33.376 32.500 -0.007 0.000 1.102 44 K HN 0.177 nan 8.250 nan 0.000 0.436 45 K N 5.051 125.445 120.400 -0.010 0.000 2.491 45 K HA 0.011 4.331 4.320 -0.000 0.000 0.279 45 K C -0.540 176.058 176.600 -0.003 0.000 1.026 45 K CA 0.135 56.415 56.287 -0.012 0.000 1.070 45 K CB 0.107 32.597 32.500 -0.016 0.000 0.887 45 K HN 0.631 nan 8.250 nan 0.000 0.481 46 I N 8.673 129.244 120.570 0.002 0.000 2.416 46 I HA 0.058 4.228 4.170 -0.000 0.000 0.288 46 I C -1.039 175.077 176.117 -0.003 0.000 1.051 46 I CA -1.832 59.477 61.300 0.015 0.000 1.375 46 I CB 1.103 39.124 38.000 0.036 0.000 1.407 46 I HN 0.728 nan 8.210 nan 0.000 0.516 47 P HA -0.141 nan 4.420 nan 0.000 0.212 47 P C 0.215 177.504 177.300 -0.019 0.000 1.180 47 P CA 1.232 64.328 63.100 -0.008 0.000 0.906 47 P CB 0.177 31.877 31.700 -0.000 0.000 0.782 48 K N 0.631 121.021 120.400 -0.016 0.000 2.183 48 K HA 0.346 4.666 4.320 -0.000 0.000 0.272 48 K C -0.905 175.661 176.600 -0.057 0.000 1.113 48 K CA -0.274 55.994 56.287 -0.031 0.000 0.949 48 K CB 0.260 32.749 32.500 -0.018 0.000 1.365 48 K HN -0.092 nan 8.250 nan 0.000 0.420 49 V N 4.442 124.306 119.914 -0.084 0.000 2.357 49 V HA 0.130 4.250 4.120 -0.000 0.000 0.284 49 V C -0.051 175.925 176.094 -0.196 0.000 1.018 49 V CA -0.953 61.265 62.300 -0.138 0.000 0.841 49 V CB 1.450 33.206 31.823 -0.113 0.000 0.991 49 V HN 0.569 nan 8.190 nan 0.000 0.437 50 E N 4.350 124.338 120.200 -0.355 0.000 2.313 50 E HA 0.376 4.726 4.350 -0.000 0.000 0.276 50 E C -0.585 175.762 176.600 -0.422 0.000 1.031 50 E CA -0.556 55.589 56.400 -0.425 0.000 0.857 50 E CB 1.745 31.090 29.700 -0.592 0.000 1.040 50 E HN 0.479 nan 8.360 nan 0.000 0.408 51 M N 2.291 121.781 119.600 -0.184 0.000 2.167 51 M HA 0.118 4.598 4.480 -0.000 0.000 0.333 51 M C -0.164 176.146 176.300 0.016 0.000 1.030 51 M CA -0.449 54.808 55.300 -0.072 0.000 0.963 51 M CB 1.355 33.926 32.600 -0.048 0.000 1.589 51 M HN 0.480 nan 8.290 nan 0.000 0.431 52 S N 2.808 118.569 115.700 0.102 0.000 2.580 52 S HA 0.219 4.689 4.470 -0.000 0.000 0.266 52 S C -0.145 174.509 174.600 0.091 0.000 1.354 52 S CA -0.516 57.765 58.200 0.135 0.000 1.008 52 S CB 0.311 63.623 63.200 0.187 0.000 0.898 52 S HN 0.693 nan 8.310 nan 0.000 0.555 53 D N 1.408 121.855 120.400 0.077 0.000 2.399 53 D HA 0.111 4.751 4.640 -0.000 0.000 0.241 53 D C 0.291 176.620 176.300 0.049 0.000 1.133 53 D CA 0.419 54.452 54.000 0.055 0.000 0.890 53 D CB 0.366 41.191 40.800 0.042 0.000 1.201 53 D HN 0.546 nan 8.370 nan 0.000 0.432 54 M N 1.242 120.870 119.600 0.047 0.000 2.217 54 M HA 0.082 4.562 4.480 -0.000 0.000 0.354 54 M C 0.100 176.379 176.300 -0.035 0.000 1.225 54 M CA 0.318 55.645 55.300 0.046 0.000 1.137 54 M CB 0.756 33.417 32.600 0.102 0.000 1.576 54 M HN 0.260 nan 8.290 nan 0.000 0.461 55 S N 2.665 118.200 115.700 -0.275 0.000 2.810 55 S HA 0.873 5.343 4.470 -0.000 0.000 0.315 55 S C -0.954 173.366 174.600 -0.466 0.000 1.138 55 S CA -0.761 57.151 58.200 -0.480 0.000 0.889 55 S CB 1.897 64.600 63.200 -0.828 0.000 1.236 55 S HN 0.602 nan 8.310 nan 0.000 0.548 56 F N -0.196 119.467 119.950 -0.480 0.000 2.613 56 F HA 0.851 5.378 4.527 -0.000 0.000 0.310 56 F C -0.223 175.537 175.800 -0.067 0.000 1.085 56 F CA -0.994 56.753 58.000 -0.422 0.000 0.945 56 F CB 0.825 39.333 39.000 -0.820 0.000 1.298 56 F HN 0.635 nan 8.300 nan 0.000 0.455 57 S N 1.065 116.930 115.700 0.275 0.000 2.738 57 S HA 0.428 4.898 4.470 -0.000 0.000 0.284 57 S C 0.624 175.239 174.600 0.024 0.000 1.146 57 S CA -0.735 57.545 58.200 0.134 0.000 0.997 57 S CB 1.435 64.689 63.200 0.089 0.000 1.081 57 S HN 0.816 nan 8.310 nan 0.000 0.553 58 K N 0.604 120.929 120.400 -0.125 0.000 2.281 58 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 58 K C 0.809 177.139 176.600 -0.450 0.000 1.046 58 K CA 1.554 57.671 56.287 -0.284 0.000 0.938 58 K CB -0.326 32.047 32.500 -0.213 0.000 0.737 58 K HN 0.765 nan 8.250 nan 0.000 0.458 59 D N -1.850 118.392 120.400 -0.264 0.000 2.325 59 D HA -0.099 4.541 4.640 -0.000 0.000 0.225 59 D C -0.090 176.156 176.300 -0.090 0.000 1.096 59 D CA -0.134 53.744 54.000 -0.204 0.000 0.844 59 D CB -0.325 40.438 40.800 -0.061 0.000 0.925 59 D HN 0.358 nan 8.370 nan 0.000 0.513 60 W N -0.041 121.227 121.300 -0.054 0.000 1.131 60 W HA -0.295 4.365 4.660 -0.000 0.000 0.231 60 W C 0.619 176.884 176.519 -0.424 0.000 0.958 60 W CA 0.560 57.730 57.345 -0.292 0.000 0.376 60 W CB -2.147 27.112 29.460 -0.335 0.000 1.959 60 W HN 0.205 nan 8.180 nan 0.000 1.226 61 S N 1.168 116.846 115.700 -0.036 0.000 2.576 61 S HA 0.559 5.029 4.470 -0.000 0.000 0.276 61 S C -0.204 174.273 174.600 -0.206 0.000 1.339 61 S CA -0.517 57.635 58.200 -0.081 0.000 1.039 61 S CB 0.730 63.935 63.200 0.008 0.000 0.902 61 S HN 0.076 nan 8.310 nan 0.000 0.516 62 F N 1.770 121.527 119.950 -0.322 0.000 2.370 62 F HA 0.581 5.108 4.527 -0.000 0.000 0.324 62 F C 0.224 175.642 175.800 -0.637 0.000 1.116 62 F CA -0.504 57.177 58.000 -0.531 0.000 1.123 62 F CB 0.916 39.435 39.000 -0.801 0.000 1.238 62 F HN 0.773 nan 8.300 nan 0.000 0.536 63 Y N 0.428 120.652 120.300 -0.127 0.000 2.571 63 Y HA 0.808 5.358 4.550 -0.000 0.000 0.341 63 Y C -1.665 174.367 175.900 0.220 0.000 1.076 63 Y CA -1.740 56.374 58.100 0.023 0.000 1.029 63 Y CB 1.386 39.822 38.460 -0.040 0.000 1.308 63 Y HN 0.616 nan 8.280 nan 0.000 0.461 64 I N 2.801 123.637 120.570 0.443 0.000 2.918 64 I HA 0.598 4.768 4.170 -0.000 0.000 0.301 64 I C -2.262 174.079 176.117 0.373 0.000 1.312 64 I CA -1.196 60.312 61.300 0.346 0.000 1.007 64 I CB 2.390 40.553 38.000 0.273 0.000 1.281 64 I HN 0.818 nan 8.210 nan 0.000 0.440 65 L N 6.482 127.909 121.223 0.339 0.000 2.343 65 L HA 0.863 5.203 4.340 -0.000 0.000 0.278 65 L C -0.704 176.296 176.870 0.217 0.000 0.996 65 L CA -0.061 54.978 54.840 0.332 0.000 0.831 65 L CB 1.399 43.661 42.059 0.338 0.000 1.232 65 L HN 0.651 nan 8.230 nan 0.000 0.413 66 A N 3.684 126.582 122.820 0.131 0.000 2.306 66 A HA 0.775 5.095 4.320 -0.000 0.000 0.314 66 A C -1.076 176.527 177.584 0.033 0.000 1.164 66 A CA -0.146 51.902 52.037 0.019 0.000 0.822 66 A CB 0.243 19.219 19.000 -0.040 0.000 1.130 66 A HN 0.996 nan 8.150 nan 0.000 0.496 67 H N -1.532 117.486 119.070 -0.088 0.000 3.037 67 H HA 0.845 5.401 4.556 -0.000 0.000 0.355 67 H C -0.734 174.528 175.328 -0.110 0.000 1.263 67 H CA -0.258 55.706 56.048 -0.139 0.000 1.129 67 H CB 1.648 31.330 29.762 -0.134 0.000 1.861 67 H HN 0.620 nan 8.280 nan 0.000 0.546 68 T N 0.354 114.877 114.554 -0.051 0.000 2.853 68 T HA 0.194 4.544 4.350 -0.000 0.000 0.311 68 T C -1.149 173.563 174.700 0.021 0.000 1.307 68 T CA -0.871 61.201 62.100 -0.047 0.000 1.019 68 T CB 1.699 70.521 68.868 -0.076 0.000 1.264 68 T HN 0.677 nan 8.240 nan 0.000 0.497 69 E N 1.826 122.062 120.200 0.060 0.000 2.392 69 E HA 0.430 4.780 4.350 -0.000 0.000 0.264 69 E C -0.770 175.929 176.600 0.166 0.000 1.024 69 E CA 0.295 56.755 56.400 0.100 0.000 0.903 69 E CB 0.502 30.240 29.700 0.063 0.000 0.963 69 E HN 0.487 nan 8.360 nan 0.000 0.432 70 F N -0.937 118.920 119.950 -0.155 0.000 2.678 70 F HA 0.388 4.915 4.527 -0.000 0.000 0.308 70 F C -1.293 174.395 175.800 -0.186 0.000 1.118 70 F CA -1.027 56.845 58.000 -0.214 0.000 0.959 70 F CB 1.175 39.859 39.000 -0.525 0.000 1.305 70 F HN 0.022 nan 8.300 nan 0.000 0.443 71 T N 4.699 119.001 114.554 -0.420 0.000 2.809 71 T HA 0.487 4.837 4.350 -0.000 0.000 0.296 71 T C -2.844 171.598 174.700 -0.429 0.000 1.015 71 T CA -1.223 60.597 62.100 -0.465 0.000 0.954 71 T CB 1.284 70.061 68.868 -0.151 0.000 0.950 71 T HN 0.434 nan 8.240 nan 0.000 0.450 72 P HA 0.279 nan 4.420 nan 0.000 0.271 72 P C -0.154 177.205 177.300 0.098 0.000 1.216 72 P CA -0.173 62.868 63.100 -0.099 0.000 0.776 72 P CB 0.668 32.372 31.700 0.008 0.000 0.881 73 T N -2.218 112.487 114.554 0.251 0.000 2.831 73 T HA 0.269 4.619 4.350 -0.000 0.000 0.287 73 T C 0.945 175.756 174.700 0.185 0.000 1.070 73 T CA -0.639 61.564 62.100 0.171 0.000 1.010 73 T CB 1.550 70.502 68.868 0.140 0.000 1.264 73 T HN 0.382 nan 8.240 nan 0.000 0.532 74 E N -0.126 120.144 120.200 0.117 0.000 2.152 74 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 74 E C 1.642 178.294 176.600 0.087 0.000 0.983 74 E CA 1.776 58.230 56.400 0.090 0.000 0.818 74 E CB -0.082 29.652 29.700 0.056 0.000 0.758 74 E HN 0.834 nan 8.360 nan 0.000 0.467 75 T N -2.092 112.514 114.554 0.088 0.000 3.000 75 T HA 0.061 4.411 4.350 -0.000 0.000 0.248 75 T C 0.515 175.257 174.700 0.070 0.000 1.034 75 T CA -0.390 61.748 62.100 0.063 0.000 1.060 75 T CB 0.046 68.937 68.868 0.039 0.000 0.983 75 T HN -0.123 nan 8.240 nan 0.000 0.482 76 D N 3.873 124.333 120.400 0.100 0.000 2.455 76 D HA 0.242 4.882 4.640 -0.000 0.000 0.241 76 D C 0.525 176.865 176.300 0.067 0.000 1.138 76 D CA 0.543 54.569 54.000 0.042 0.000 0.877 76 D CB 1.346 42.181 40.800 0.058 0.000 1.187 76 D HN 0.559 nan 8.370 nan 0.000 0.451 77 T N -0.265 114.258 114.554 -0.052 0.000 2.929 77 T HA 0.607 4.957 4.350 -0.000 0.000 0.284 77 T C -0.614 174.003 174.700 -0.138 0.000 1.014 77 T CA -0.670 61.478 62.100 0.080 0.000 1.051 77 T CB 0.821 69.769 68.868 0.133 0.000 1.028 77 T HN 0.219 nan 8.240 nan 0.000 0.485 78 Y N 0.066 120.597 120.300 0.385 0.000 2.477 78 Y HA 0.713 5.263 4.550 -0.000 0.000 0.347 78 Y C 0.185 176.209 175.900 0.207 0.000 0.981 78 Y CA -0.906 57.338 58.100 0.240 0.000 1.033 78 Y CB 2.482 41.026 38.460 0.140 0.000 1.245 78 Y HN 1.204 nan 8.280 nan 0.000 0.455 79 A N 0.797 123.694 122.820 0.129 0.000 2.609 79 A HA 0.689 5.009 4.320 -0.000 0.000 0.291 79 A C -1.904 175.619 177.584 -0.101 0.000 1.096 79 A CA -0.736 51.230 52.037 -0.119 0.000 0.684 79 A CB 1.239 19.883 19.000 -0.594 0.000 1.282 79 A HN 0.819 nan 8.150 nan 0.000 0.412 80 c N 0.934 119.459 118.600 -0.124 0.000 2.319 80 c HA 0.796 5.366 4.570 -0.000 0.000 0.323 80 c C 0.094 174.116 174.090 -0.113 0.000 1.277 80 c CA -0.430 55.842 56.329 -0.095 0.000 1.517 80 c CB 0.081 42.559 42.510 -0.053 0.000 2.206 80 c HN 0.849 nan 8.230 nan 0.000 0.486 81 R N 4.575 125.015 120.500 -0.100 0.000 2.295 81 R HA 0.717 5.057 4.340 -0.000 0.000 0.324 81 R C -1.571 174.681 176.300 -0.080 0.000 0.968 81 R CA -0.309 55.737 56.100 -0.090 0.000 0.837 81 R CB 1.216 31.467 30.300 -0.082 0.000 1.133 81 R HN 0.633 nan 8.270 nan 0.000 0.450 82 V N 5.338 125.207 119.914 -0.075 0.000 2.407 82 V HA 0.276 4.396 4.120 -0.000 0.000 0.291 82 V C -0.448 175.607 176.094 -0.066 0.000 1.018 82 V CA -0.732 61.513 62.300 -0.091 0.000 0.842 82 V CB 1.539 33.299 31.823 -0.105 0.000 0.996 82 V HN 0.664 nan 8.190 nan 0.000 0.426 83 K N 4.077 124.435 120.400 -0.070 0.000 2.263 83 K HA 0.605 4.925 4.320 -0.000 0.000 0.272 83 K C -1.068 175.529 176.600 -0.005 0.000 1.033 83 K CA -0.448 55.818 56.287 -0.035 0.000 0.884 83 K CB 0.688 33.166 32.500 -0.037 0.000 1.107 83 K HN 0.862 nan 8.250 nan 0.000 0.460 84 H N 2.048 121.062 119.070 -0.093 0.000 2.974 84 H HA 0.189 4.745 4.556 -0.000 0.000 0.366 84 H C -0.186 175.128 175.328 -0.024 0.000 1.155 84 H CA -0.538 55.458 56.048 -0.088 0.000 1.186 84 H CB 1.725 31.401 29.762 -0.142 0.000 1.799 84 H HN 0.693 nan 8.280 nan 0.000 0.541 85 D N 1.526 121.592 120.400 -0.557 0.000 2.228 85 D HA -0.173 4.467 4.640 -0.000 0.000 0.203 85 D C 1.721 177.923 176.300 -0.163 0.000 0.988 85 D CA 1.873 55.681 54.000 -0.320 0.000 0.864 85 D CB -0.061 40.539 40.800 -0.334 0.000 0.928 85 D HN 0.562 nan 8.370 nan 0.000 0.469 86 S N -1.255 114.389 115.700 -0.093 0.000 2.603 86 S HA -0.003 4.467 4.470 -0.000 0.000 0.229 86 S C 0.805 175.462 174.600 0.094 0.000 0.972 86 S CA 0.106 58.371 58.200 0.108 0.000 0.935 86 S CB -0.078 63.306 63.200 0.306 0.000 0.769 86 S HN 0.101 nan 8.310 nan 0.000 0.536 87 M N 0.225 119.862 119.600 0.062 0.000 2.465 87 M HA 0.592 5.072 4.480 -0.000 0.000 0.316 87 M C 0.997 177.308 176.300 0.018 0.000 1.121 87 M CA -0.418 54.911 55.300 0.048 0.000 0.934 87 M CB 2.113 34.748 32.600 0.058 0.000 1.692 87 M HN 0.090 nan 8.290 nan 0.000 0.444 88 A N 1.941 124.772 122.820 0.018 0.000 1.902 88 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 88 A C 0.625 178.212 177.584 0.005 0.000 1.181 88 A CA 1.409 53.451 52.037 0.009 0.000 0.623 88 A CB -0.227 18.780 19.000 0.011 0.000 0.818 88 A HN 0.818 nan 8.150 nan 0.000 0.443 89 E N -0.652 119.554 120.200 0.010 0.000 2.410 89 E HA 0.534 4.884 4.350 -0.000 0.000 0.269 89 E C -3.173 173.431 176.600 0.005 0.000 0.937 89 E CA -2.652 53.752 56.400 0.006 0.000 0.793 89 E CB 0.725 30.430 29.700 0.008 0.000 1.314 89 E HN -0.058 nan 8.360 nan 0.000 0.447 90 P HA 0.082 nan 4.420 nan 0.000 0.267 90 P C -0.873 176.422 177.300 -0.010 0.000 1.205 90 P CA -0.143 62.950 63.100 -0.011 0.000 0.765 90 P CB 0.384 32.071 31.700 -0.021 0.000 0.828 91 K N 2.415 122.807 120.400 -0.013 0.000 2.227 91 K HA 0.347 4.667 4.320 -0.000 0.000 0.280 91 K C -0.667 175.910 176.600 -0.038 0.000 1.041 91 K CA 0.013 56.293 56.287 -0.012 0.000 0.905 91 K CB 0.014 32.512 32.500 -0.002 0.000 1.068 91 K HN 0.287 nan 8.250 nan 0.000 0.470 92 T N 3.815 118.341 114.554 -0.047 0.000 2.771 92 T HA 0.458 4.808 4.350 -0.000 0.000 0.281 92 T C -0.991 173.634 174.700 -0.126 0.000 0.982 92 T CA -0.642 61.385 62.100 -0.122 0.000 0.978 92 T CB 0.973 69.749 68.868 -0.154 0.000 0.930 92 T HN 0.286 nan 8.240 nan 0.000 0.447 93 V N 4.334 124.150 119.914 -0.164 0.000 2.444 93 V HA 0.371 4.491 4.120 -0.000 0.000 0.294 93 V C -0.943 175.071 176.094 -0.133 0.000 1.022 93 V CA -1.099 61.159 62.300 -0.070 0.000 0.850 93 V CB 0.974 32.809 31.823 0.020 0.000 0.992 93 V HN 0.810 nan 8.190 nan 0.000 0.426 94 Y N 2.387 122.750 120.300 0.104 0.000 2.346 94 Y HA 0.228 4.778 4.550 -0.000 0.000 0.330 94 Y C 0.230 176.254 175.900 0.208 0.000 1.178 94 Y CA 0.081 58.268 58.100 0.145 0.000 1.331 94 Y CB 0.737 39.258 38.460 0.101 0.000 1.253 94 Y HN 0.773 nan 8.280 nan 0.000 0.529 95 W N 5.380 126.810 121.300 0.217 0.000 2.308 95 W HA 0.130 4.790 4.660 -0.000 0.000 0.324 95 W C -0.683 175.953 176.519 0.195 0.000 1.387 95 W CA -0.511 56.934 57.345 0.167 0.000 1.250 95 W CB 0.303 29.838 29.460 0.126 0.000 1.257 95 W HN 0.407 nan 8.180 nan 0.000 0.554 96 D N 5.859 126.051 120.400 -0.346 0.000 2.481 96 D HA 0.145 4.785 4.640 -0.000 0.000 0.246 96 D C 1.354 177.199 176.300 -0.758 0.000 1.109 96 D CA -0.570 53.144 54.000 -0.477 0.000 0.845 96 D CB 1.153 41.860 40.800 -0.155 0.000 1.160 96 D HN 0.662 nan 8.370 nan 0.000 0.534 97 R N 2.292 122.186 120.500 -1.010 0.000 2.241 97 R HA -0.075 4.265 4.340 -0.000 0.000 0.224 97 R C -0.129 176.054 176.300 -0.195 0.000 1.101 97 R CA 0.903 56.601 56.100 -0.669 0.000 0.995 97 R CB 0.043 30.012 30.300 -0.552 0.000 0.870 97 R HN 0.152 nan 8.270 nan 0.000 0.463 98 D N 0.035 120.328 120.400 -0.178 0.000 2.340 98 D HA 0.112 4.752 4.640 -0.000 0.000 0.220 98 D C 0.471 176.753 176.300 -0.031 0.000 1.039 98 D CA 0.687 54.644 54.000 -0.072 0.000 0.866 98 D CB 0.274 41.033 40.800 -0.068 0.000 0.913 98 D HN 0.225 nan 8.370 nan 0.000 0.523 99 M N 0.000 119.586 119.600 -0.023 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.316 55.300 0.027 0.000 0.988 99 M CB 0.000 32.616 32.600 0.027 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411