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 1cd1_1_D 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 0.000 176.182 176.117 0.108 0.000 1.063 1 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 1 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 2 Q N 2.698 122.553 119.800 0.092 0.000 2.309 2 Q HA 0.760 5.100 4.340 -0.001 0.000 0.270 2 Q C -1.219 174.876 176.000 0.157 0.000 1.023 2 Q CA -0.501 55.392 55.803 0.149 0.000 0.758 2 Q CB 2.325 31.116 28.738 0.089 0.000 1.247 2 Q HN 0.013 nan 8.270 nan 0.000 0.455 3 K N 0.647 121.201 120.400 0.256 0.000 2.328 3 K HA 0.702 5.022 4.320 -0.001 0.000 0.246 3 K C -0.784 175.991 176.600 0.291 0.000 0.955 3 K CA -0.765 55.661 56.287 0.232 0.000 0.817 3 K CB 2.008 34.649 32.500 0.234 0.000 1.208 3 K HN 0.704 nan 8.250 nan 0.000 0.432 4 T N -0.513 114.169 114.554 0.214 0.000 2.795 4 T HA 0.492 4.842 4.350 -0.001 0.000 0.282 4 T C -2.369 172.428 174.700 0.162 0.000 0.980 4 T CA -2.196 60.024 62.100 0.200 0.000 1.012 4 T CB 0.969 69.916 68.868 0.132 0.000 0.936 4 T HN 0.269 nan 8.240 nan 0.000 0.457 5 P HA 0.041 nan 4.420 nan 0.000 0.267 5 P C -0.308 177.028 177.300 0.060 0.000 1.209 5 P CA -0.194 62.959 63.100 0.087 0.000 0.763 5 P CB 0.618 32.262 31.700 -0.093 0.000 0.816 6 Q N 4.436 124.272 119.800 0.061 0.000 2.304 6 Q HA 0.249 4.589 4.340 -0.001 0.000 0.260 6 Q C -1.047 174.951 176.000 -0.004 0.000 0.965 6 Q CA -0.026 55.791 55.803 0.023 0.000 0.898 6 Q CB 0.374 29.110 28.738 -0.004 0.000 1.196 6 Q HN 0.448 nan 8.270 nan 0.000 0.402 7 I N 2.992 123.571 120.570 0.014 0.000 2.530 7 I HA 0.369 4.538 4.170 -0.001 0.000 0.297 7 I C -0.313 175.844 176.117 0.067 0.000 1.011 7 I CA -0.807 60.506 61.300 0.022 0.000 1.107 7 I CB 2.177 40.190 38.000 0.022 0.000 1.285 7 I HN 0.572 nan 8.210 nan 0.000 0.436 8 Q N 4.335 124.205 119.800 0.117 0.000 2.271 8 Q HA 0.525 4.865 4.340 -0.001 0.000 0.268 8 Q C -1.617 174.542 176.000 0.264 0.000 1.021 8 Q CA -0.602 55.346 55.803 0.243 0.000 0.802 8 Q CB 3.537 32.470 28.738 0.324 0.000 1.282 8 Q HN 0.391 nan 8.270 nan 0.000 0.431 9 V N 3.644 123.710 119.914 0.252 0.000 2.495 9 V HA 0.679 4.799 4.120 -0.001 0.000 0.298 9 V C -1.169 175.103 176.094 0.296 0.000 1.031 9 V CA -0.648 61.722 62.300 0.117 0.000 0.871 9 V CB 0.949 32.846 31.823 0.124 0.000 0.988 9 V HN 0.748 nan 8.190 nan 0.000 0.432 10 Y N 1.073 121.437 120.300 0.107 0.000 2.522 10 Y HA 0.658 5.208 4.550 -0.001 0.000 0.326 10 Y C -0.424 175.481 175.900 0.008 0.000 1.198 10 Y CA -0.975 57.214 58.100 0.148 0.000 1.112 10 Y CB 0.575 39.113 38.460 0.129 0.000 1.342 10 Y HN 0.384 nan 8.280 nan 0.000 0.460 11 S N 1.989 117.836 115.700 0.245 0.000 2.634 11 S HA 0.387 4.857 4.470 -0.001 0.000 0.261 11 S C 0.829 175.514 174.600 0.142 0.000 1.271 11 S CA -0.789 57.490 58.200 0.132 0.000 0.985 11 S CB 1.102 64.456 63.200 0.257 0.000 0.968 11 S HN 0.777 nan 8.310 nan 0.000 0.568 12 R N -0.278 120.204 120.500 -0.030 0.000 2.167 12 R HA 0.143 4.482 4.340 -0.001 0.000 0.201 12 R C -0.158 176.053 176.300 -0.149 0.000 1.024 12 R CA 0.670 56.676 56.100 -0.157 0.000 1.053 12 R CB 0.145 30.203 30.300 -0.404 0.000 0.987 12 R HN 0.651 nan 8.270 nan 0.000 0.493 13 H N -0.436 118.673 119.070 0.064 0.000 2.797 13 H HA 0.378 4.933 4.556 -0.001 0.000 0.362 13 H C -2.397 172.972 175.328 0.068 0.000 1.183 13 H CA -2.893 53.181 56.048 0.042 0.000 1.197 13 H CB 0.788 30.551 29.762 0.001 0.000 1.835 13 H HN -0.103 nan 8.280 nan 0.000 0.567 14 P HA 0.034 nan 4.420 nan 0.000 0.266 14 P C -2.295 175.096 177.300 0.152 0.000 1.215 14 P CA -1.062 62.130 63.100 0.154 0.000 0.763 14 P CB -0.368 31.391 31.700 0.099 0.000 0.806 15 P HA 0.065 nan 4.420 nan 0.000 0.252 15 P C 0.093 177.481 177.300 0.147 0.000 1.635 15 P CA 0.445 63.687 63.100 0.237 0.000 1.206 15 P CB -0.025 32.020 31.700 0.576 0.000 1.911 16 E N 2.304 122.538 120.200 0.057 0.000 2.319 16 E HA 0.195 4.544 4.350 -0.001 0.000 0.268 16 E C 0.079 176.688 176.600 0.015 0.000 1.050 16 E CA -0.547 55.873 56.400 0.033 0.000 0.878 16 E CB 0.515 30.219 29.700 0.006 0.000 1.066 16 E HN 0.256 nan 8.360 nan 0.000 0.406 17 N N 1.626 120.343 118.700 0.028 0.000 2.514 17 N HA 0.241 4.981 4.740 -0.001 0.000 0.277 17 N C 0.482 175.995 175.510 0.006 0.000 1.126 17 N CA 0.517 53.584 53.050 0.029 0.000 0.978 17 N CB 0.912 39.427 38.487 0.046 0.000 1.106 17 N HN 0.741 nan 8.380 nan 0.000 0.461 18 G N 1.399 110.199 108.800 -0.001 0.000 2.304 18 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.252 18 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.252 18 G C -0.123 174.757 174.900 -0.035 0.000 1.014 18 G CA 0.236 45.332 45.100 -0.007 0.000 0.619 18 G HN 0.452 nan 8.290 nan 0.000 0.525 19 K N 2.079 122.447 120.400 -0.053 0.000 2.205 19 K HA 0.439 4.759 4.320 -0.001 0.000 0.279 19 K C -2.254 174.270 176.600 -0.126 0.000 1.027 19 K CA -2.244 54.001 56.287 -0.069 0.000 0.932 19 K CB 1.251 33.720 32.500 -0.052 0.000 1.032 19 K HN 0.272 nan 8.250 nan 0.000 0.466 20 P HA 0.003 nan 4.420 nan 0.000 0.265 20 P C -0.376 176.843 177.300 -0.135 0.000 1.193 20 P CA 0.146 63.169 63.100 -0.129 0.000 0.765 20 P CB 0.678 32.344 31.700 -0.057 0.000 0.823 21 N N 2.029 120.576 118.700 -0.254 0.000 3.039 21 N HA 0.526 5.266 4.740 -0.001 0.000 0.257 21 N C -1.593 173.822 175.510 -0.158 0.000 1.497 21 N CA -0.580 52.340 53.050 -0.218 0.000 0.861 21 N CB 1.182 39.371 38.487 -0.497 0.000 1.479 21 N HN 0.152 nan 8.380 nan 0.000 0.547 22 I N 1.240 121.771 120.570 -0.065 0.000 2.582 22 I HA 0.393 4.563 4.170 -0.001 0.000 0.292 22 I C -0.788 175.390 176.117 0.101 0.000 1.066 22 I CA -0.575 60.770 61.300 0.075 0.000 1.053 22 I CB 2.003 39.958 38.000 -0.075 0.000 1.241 22 I HN 0.371 nan 8.210 nan 0.000 0.421 23 L N 7.415 128.630 121.223 -0.014 0.000 2.257 23 L HA 0.510 4.849 4.340 -0.001 0.000 0.290 23 L C -0.584 176.077 176.870 -0.348 0.000 1.044 23 L CA 0.020 54.568 54.840 -0.486 0.000 0.810 23 L CB 0.223 41.578 42.059 -1.173 0.000 1.193 23 L HN 0.487 nan 8.230 nan 0.000 0.425 24 N N 4.133 122.558 118.700 -0.459 0.000 2.455 24 N HA 0.235 4.975 4.740 -0.001 0.000 0.280 24 N C -1.058 174.105 175.510 -0.578 0.000 1.055 24 N CA -0.287 52.462 53.050 -0.502 0.000 0.961 24 N CB 1.663 39.708 38.487 -0.737 0.000 1.121 24 N HN 0.585 nan 8.380 nan 0.000 0.476 25 c N 4.501 122.949 118.600 -0.253 0.000 2.321 25 c HA 0.365 4.935 4.570 -0.001 0.000 0.323 25 c C -0.913 173.225 174.090 0.080 0.000 1.191 25 c CA -0.788 55.466 56.329 -0.126 0.000 1.455 25 c CB -1.333 41.121 42.510 -0.093 0.000 2.083 25 c HN 0.667 nan 8.230 nan 0.000 0.442 26 Y N 6.241 126.548 120.300 0.010 0.000 2.369 26 Y HA 0.654 5.204 4.550 -0.000 0.000 0.337 26 Y C -0.503 175.496 175.900 0.166 0.000 0.961 26 Y CA -0.648 57.543 58.100 0.152 0.000 1.186 26 Y CB 1.047 39.693 38.460 0.311 0.000 1.139 26 Y HN 0.554 nan 8.280 nan 0.000 0.494 27 V N 6.565 126.539 119.914 0.100 0.000 2.532 27 V HA 0.718 4.838 4.120 -0.001 0.000 0.295 27 V C -0.081 176.033 176.094 0.032 0.000 1.041 27 V CA -0.285 62.027 62.300 0.021 0.000 0.926 27 V CB 1.683 33.543 31.823 0.061 0.000 0.992 27 V HN 0.928 nan 8.190 nan 0.000 0.457 28 T N 1.564 116.142 114.554 0.040 0.000 2.647 28 T HA 0.426 4.776 4.350 -0.001 0.000 0.295 28 T C -0.018 174.790 174.700 0.180 0.000 1.126 28 T CA -0.619 61.519 62.100 0.064 0.000 1.040 28 T CB 1.203 69.923 68.868 -0.246 0.000 1.472 28 T HN 0.365 nan 8.240 nan 0.000 0.500 29 Q N -0.656 119.197 119.800 0.088 0.000 2.243 29 Q HA -0.195 4.145 4.340 -0.001 0.000 0.208 29 Q C -0.051 176.054 176.000 0.175 0.000 0.722 29 Q CA 1.461 57.326 55.803 0.103 0.000 1.420 29 Q CB -1.765 27.024 28.738 0.085 0.000 1.787 29 Q HN 0.631 nan 8.270 nan 0.000 0.653 30 F N -1.274 118.744 119.950 0.114 0.000 2.375 30 F HA 0.714 5.241 4.527 -0.001 0.000 0.313 30 F C 0.325 176.292 175.800 0.279 0.000 1.176 30 F CA -0.312 57.736 58.000 0.079 0.000 1.142 30 F CB 0.886 39.745 39.000 -0.235 0.000 1.275 30 F HN 0.079 nan 8.300 nan 0.000 0.544 31 H N 0.100 119.391 119.070 0.370 0.000 3.069 31 H HA 0.253 4.808 4.556 -0.001 0.000 0.294 31 H C -3.283 172.252 175.328 0.347 0.000 1.144 31 H CA -1.519 54.678 56.048 0.248 0.000 1.579 31 H CB 1.860 31.772 29.762 0.250 0.000 2.174 31 H HN 0.392 nan 8.280 nan 0.000 0.456 32 P HA 0.066 nan 4.420 nan 0.000 0.269 32 P C -2.187 174.912 177.300 -0.336 0.000 1.217 32 P CA -0.930 61.977 63.100 -0.322 0.000 0.783 32 P CB 0.407 32.055 31.700 -0.086 0.000 0.898 33 P HA -0.042 nan 4.420 nan 0.000 0.271 33 P C -0.670 176.279 177.300 -0.585 0.000 1.535 33 P CA 0.952 63.449 63.100 -1.005 0.000 0.820 33 P CB -0.191 30.615 31.700 -1.489 0.000 1.606 34 H N 0.357 119.442 119.070 0.024 0.000 2.970 34 H HA 0.508 5.064 4.556 -0.001 0.000 0.315 34 H C -0.251 175.120 175.328 0.072 0.000 0.992 34 H CA -0.660 55.400 56.048 0.019 0.000 1.363 34 H CB 1.586 31.340 29.762 -0.014 0.000 1.532 34 H HN 0.172 nan 8.280 nan 0.000 0.514 35 I N 1.287 121.888 120.570 0.051 0.000 2.918 35 I HA 0.239 4.408 4.170 -0.001 0.000 0.301 35 I C -1.255 174.819 176.117 -0.073 0.000 1.312 35 I CA -0.576 60.683 61.300 -0.069 0.000 1.007 35 I CB 2.617 40.238 38.000 -0.631 0.000 1.281 35 I HN 0.261 nan 8.210 nan 0.000 0.440 36 E N 6.083 126.245 120.200 -0.063 0.000 2.224 36 E HA 0.489 4.839 4.350 -0.001 0.000 0.265 36 E C -1.304 175.253 176.600 -0.070 0.000 0.878 36 E CA -0.579 55.790 56.400 -0.053 0.000 0.759 36 E CB 2.258 31.940 29.700 -0.030 0.000 1.164 36 E HN 0.415 nan 8.360 nan 0.000 0.414 37 I N 2.254 122.783 120.570 -0.069 0.000 2.428 37 I HA 0.239 4.409 4.170 -0.001 0.000 0.296 37 I C 0.320 176.400 176.117 -0.061 0.000 0.985 37 I CA -0.325 60.934 61.300 -0.069 0.000 1.260 37 I CB 1.040 39.006 38.000 -0.057 0.000 1.389 37 I HN 0.177 nan 8.210 nan 0.000 0.484 38 Q N 5.382 125.141 119.800 -0.067 0.000 2.347 38 Q HA 0.608 4.948 4.340 -0.001 0.000 0.271 38 Q C -1.229 174.719 176.000 -0.087 0.000 1.064 38 Q CA -0.660 55.101 55.803 -0.070 0.000 0.800 38 Q CB 2.884 31.584 28.738 -0.063 0.000 1.304 38 Q HN 0.548 nan 8.270 nan 0.000 0.438 39 M N 3.385 122.929 119.600 -0.092 0.000 2.101 39 M HA 0.437 4.916 4.480 -0.001 0.000 0.340 39 M C -1.407 174.820 176.300 -0.121 0.000 1.057 39 M CA -0.335 54.899 55.300 -0.110 0.000 0.984 39 M CB 0.807 33.345 32.600 -0.104 0.000 1.560 39 M HN 0.368 nan 8.290 nan 0.000 0.435 40 L N 4.068 125.195 121.223 -0.160 0.000 2.317 40 L HA 0.585 4.925 4.340 -0.001 0.000 0.281 40 L C -0.017 176.690 176.870 -0.271 0.000 1.024 40 L CA -0.717 54.012 54.840 -0.184 0.000 0.810 40 L CB 1.362 43.312 42.059 -0.180 0.000 1.240 40 L HN 0.563 nan 8.230 nan 0.000 0.427 41 K N 3.838 124.056 120.400 -0.303 0.000 2.592 41 K HA 0.219 4.539 4.320 -0.001 0.000 0.212 41 K C -0.567 175.856 176.600 -0.295 0.000 1.013 41 K CA -0.231 55.742 56.287 -0.524 0.000 1.034 41 K CB 0.413 32.589 32.500 -0.540 0.000 1.292 41 K HN 0.732 nan 8.250 nan 0.000 0.521 42 N N 1.888 120.481 118.700 -0.179 0.000 2.952 42 N HA -0.160 4.580 4.740 -0.001 0.000 0.245 42 N C 0.520 176.023 175.510 -0.012 0.000 1.029 42 N CA 1.436 54.459 53.050 -0.046 0.000 0.870 42 N CB -1.236 37.222 38.487 -0.047 0.000 1.121 42 N HN 0.973 nan 8.380 nan 0.000 0.559 43 G N -1.083 107.700 108.800 -0.027 0.000 2.232 43 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.226 43 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.226 43 G C -0.129 174.749 174.900 -0.037 0.000 0.996 43 G CA 0.521 45.616 45.100 -0.008 0.000 0.626 43 G HN 0.522 nan 8.290 nan 0.000 0.509 44 K N 1.257 121.621 120.400 -0.059 0.000 2.143 44 K HA 0.603 4.923 4.320 -0.001 0.000 0.272 44 K C -0.027 176.526 176.600 -0.079 0.000 1.001 44 K CA -0.648 55.603 56.287 -0.060 0.000 0.915 44 K CB 1.457 33.925 32.500 -0.054 0.000 1.047 44 K HN 0.185 nan 8.250 nan 0.000 0.458 45 K N 2.390 122.751 120.400 -0.064 0.000 2.368 45 K HA 0.159 4.479 4.320 -0.001 0.000 0.282 45 K C -0.090 176.471 176.600 -0.064 0.000 1.035 45 K CA -0.167 56.079 56.287 -0.068 0.000 0.973 45 K CB 0.399 32.867 32.500 -0.053 0.000 0.957 45 K HN 0.434 nan 8.250 nan 0.000 0.474 46 I N 6.104 126.632 120.570 -0.070 0.000 2.452 46 I HA -0.004 4.165 4.170 -0.001 0.000 0.287 46 I C -0.788 175.305 176.117 -0.040 0.000 1.079 46 I CA -1.476 59.795 61.300 -0.048 0.000 1.387 46 I CB 0.703 38.681 38.000 -0.037 0.000 1.404 46 I HN 0.597 nan 8.210 nan 0.000 0.522 47 P HA -0.141 nan 4.420 nan 0.000 0.217 47 P C 0.232 177.515 177.300 -0.029 0.000 1.150 47 P CA 1.263 64.347 63.100 -0.027 0.000 0.832 47 P CB 0.289 31.978 31.700 -0.019 0.000 0.787 48 K N 0.563 120.949 120.400 -0.024 0.000 2.300 48 K HA 0.455 4.775 4.320 -0.001 0.000 0.264 48 K C -1.044 175.525 176.600 -0.051 0.000 1.083 48 K CA -0.403 55.867 56.287 -0.029 0.000 0.958 48 K CB 1.318 33.812 32.500 -0.011 0.000 1.318 48 K HN -0.123 nan 8.250 nan 0.000 0.448 49 V N 2.977 122.841 119.914 -0.083 0.000 2.709 49 V HA 0.272 4.391 4.120 -0.001 0.000 0.308 49 V C -0.665 175.310 176.094 -0.199 0.000 1.062 49 V CA -0.873 61.339 62.300 -0.146 0.000 0.901 49 V CB 2.228 33.978 31.823 -0.122 0.000 1.003 49 V HN 0.660 nan 8.190 nan 0.000 0.425 50 E N 4.313 124.280 120.200 -0.387 0.000 2.195 50 E HA 0.699 5.049 4.350 -0.001 0.000 0.271 50 E C -1.111 175.246 176.600 -0.405 0.000 0.923 50 E CA -0.612 55.559 56.400 -0.382 0.000 0.790 50 E CB 2.431 31.895 29.700 -0.393 0.000 1.155 50 E HN 0.547 nan 8.360 nan 0.000 0.402 51 M N 1.251 120.772 119.600 -0.133 0.000 2.598 51 M HA 0.330 4.810 4.480 -0.001 0.000 0.317 51 M C -0.066 176.273 176.300 0.064 0.000 1.179 51 M CA -0.830 54.461 55.300 -0.016 0.000 0.936 51 M CB 2.104 34.706 32.600 0.003 0.000 1.713 51 M HN 0.525 nan 8.290 nan 0.000 0.460 52 S N -0.234 115.540 115.700 0.124 0.000 2.655 52 S HA 0.378 4.848 4.470 -0.001 0.000 0.265 52 S C -0.657 173.995 174.600 0.087 0.000 1.240 52 S CA -0.884 57.387 58.200 0.119 0.000 0.986 52 S CB 0.506 63.793 63.200 0.146 0.000 0.985 52 S HN 0.635 nan 8.310 nan 0.000 0.562 53 D N 0.729 121.165 120.400 0.060 0.000 2.382 53 D HA 0.250 4.889 4.640 -0.001 0.000 0.245 53 D C 0.054 176.364 176.300 0.016 0.000 1.120 53 D CA 0.089 54.112 54.000 0.038 0.000 0.890 53 D CB 0.443 41.252 40.800 0.015 0.000 1.201 53 D HN 0.566 nan 8.370 nan 0.000 0.433 54 M N 1.844 121.463 119.600 0.031 0.000 2.238 54 M HA 0.224 4.703 4.480 -0.001 0.000 0.347 54 M C -0.847 175.382 176.300 -0.118 0.000 1.173 54 M CA 0.736 56.043 55.300 0.011 0.000 1.147 54 M CB 0.274 32.958 32.600 0.140 0.000 1.547 54 M HN 0.333 nan 8.290 nan 0.000 0.455 55 S N 3.044 118.509 115.700 -0.393 0.000 2.671 55 S HA 0.769 5.238 4.470 -0.001 0.000 0.277 55 S C -1.436 172.693 174.600 -0.784 0.000 1.165 55 S CA -0.752 57.092 58.200 -0.592 0.000 0.822 55 S CB 1.520 64.309 63.200 -0.684 0.000 1.150 55 S HN 0.672 nan 8.310 nan 0.000 0.479 56 F N -0.439 119.137 119.950 -0.623 0.000 2.577 56 F HA 0.884 5.411 4.527 -0.000 0.000 0.318 56 F C -0.043 175.634 175.800 -0.205 0.000 1.065 56 F CA -0.900 56.739 58.000 -0.602 0.000 0.929 56 F CB 0.746 39.223 39.000 -0.871 0.000 1.237 56 F HN 0.417 nan 8.300 nan 0.000 0.468 57 S N 0.581 116.383 115.700 0.171 0.000 2.669 57 S HA 0.238 4.708 4.470 -0.001 0.000 0.270 57 S C 0.766 175.301 174.600 -0.108 0.000 1.225 57 S CA -0.793 57.453 58.200 0.075 0.000 0.991 57 S CB 1.228 64.463 63.200 0.058 0.000 0.987 57 S HN 0.675 nan 8.310 nan 0.000 0.552 58 K N 1.672 121.942 120.400 -0.217 0.000 2.504 58 K HA -0.046 4.274 4.320 -0.001 0.000 0.195 58 K C 0.982 177.299 176.600 -0.473 0.000 1.036 58 K CA 0.745 56.770 56.287 -0.437 0.000 0.984 58 K CB -0.451 31.878 32.500 -0.285 0.000 0.788 58 K HN 0.699 nan 8.250 nan 0.000 0.488 59 D N -2.065 118.213 120.400 -0.204 0.000 2.328 59 D HA -0.106 4.534 4.640 -0.001 0.000 0.226 59 D C -0.161 176.206 176.300 0.113 0.000 1.066 59 D CA -0.011 53.982 54.000 -0.011 0.000 0.861 59 D CB -0.144 40.674 40.800 0.030 0.000 0.912 59 D HN 0.254 nan 8.370 nan 0.000 0.521 60 W N 1.131 122.431 121.300 0.000 0.000 2.062 60 W HA -0.285 4.375 4.660 -0.000 0.000 0.257 60 W C 0.677 177.079 176.519 -0.196 0.000 1.024 60 W CA 0.666 57.929 57.345 -0.137 0.000 0.471 60 W CB -2.426 26.912 29.460 -0.204 0.000 2.039 60 W HN 0.157 nan 8.180 nan 0.000 1.321 61 S N 0.362 116.106 115.700 0.074 0.000 2.603 61 S HA 0.629 5.099 4.470 -0.001 0.000 0.268 61 S C -0.013 174.512 174.600 -0.126 0.000 1.317 61 S CA -0.731 57.517 58.200 0.081 0.000 1.012 61 S CB 1.120 64.379 63.200 0.098 0.000 0.926 61 S HN 0.032 nan 8.310 nan 0.000 0.539 62 F N 0.777 120.565 119.950 -0.269 0.000 2.348 62 F HA 0.636 5.163 4.527 -0.001 0.000 0.308 62 F C 0.178 175.775 175.800 -0.339 0.000 1.175 62 F CA -0.468 57.236 58.000 -0.492 0.000 1.080 62 F CB 0.609 38.955 39.000 -1.090 0.000 1.341 62 F HN 0.808 nan 8.300 nan 0.000 0.518 63 Y N -0.246 120.014 120.300 -0.066 0.000 2.573 63 Y HA 0.688 5.238 4.550 -0.001 0.000 0.328 63 Y C -1.877 174.199 175.900 0.295 0.000 1.170 63 Y CA -1.911 56.282 58.100 0.154 0.000 1.078 63 Y CB 0.706 39.277 38.460 0.185 0.000 1.341 63 Y HN 0.654 nan 8.280 nan 0.000 0.459 64 I N 3.063 123.995 120.570 0.602 0.000 2.947 64 I HA 0.644 4.813 4.170 -0.001 0.000 0.301 64 I C -2.317 174.099 176.117 0.499 0.000 1.453 64 I CA -1.013 60.557 61.300 0.450 0.000 0.984 64 I CB 2.322 40.518 38.000 0.327 0.000 1.333 64 I HN 0.881 nan 8.210 nan 0.000 0.475 65 L N 6.464 127.900 121.223 0.354 0.000 2.427 65 L HA 0.912 5.251 4.340 -0.001 0.000 0.264 65 L C -0.796 176.194 176.870 0.200 0.000 0.989 65 L CA 0.030 55.048 54.840 0.298 0.000 0.865 65 L CB 1.078 43.258 42.059 0.201 0.000 1.209 65 L HN 0.651 nan 8.230 nan 0.000 0.430 66 A N 3.509 126.401 122.820 0.120 0.000 2.279 66 A HA 0.830 5.149 4.320 -0.001 0.000 0.303 66 A C -0.957 176.634 177.584 0.012 0.000 1.108 66 A CA 0.113 52.151 52.037 0.001 0.000 0.830 66 A CB 0.321 19.299 19.000 -0.037 0.000 1.106 66 A HN 1.087 nan 8.150 nan 0.000 0.493 67 H N -2.081 116.955 119.070 -0.057 0.000 3.094 67 H HA 0.743 5.299 4.556 -0.000 0.000 0.346 67 H C -0.747 174.538 175.328 -0.072 0.000 1.238 67 H CA 0.053 56.042 56.048 -0.099 0.000 1.209 67 H CB 0.979 30.682 29.762 -0.098 0.000 1.911 67 H HN 0.687 nan 8.280 nan 0.000 0.540 68 T N 0.425 114.982 114.554 0.004 0.000 2.742 68 T HA 0.519 4.869 4.350 -0.001 0.000 0.282 68 T C -1.165 173.606 174.700 0.118 0.000 1.025 68 T CA -0.847 61.263 62.100 0.017 0.000 1.020 68 T CB 1.352 70.210 68.868 -0.016 0.000 1.317 68 T HN 0.679 nan 8.240 nan 0.000 0.538 69 E N 1.337 121.606 120.200 0.114 0.000 2.133 69 E HA 0.577 4.927 4.350 -0.001 0.000 0.274 69 E C -0.926 175.793 176.600 0.197 0.000 0.930 69 E CA -0.469 56.006 56.400 0.125 0.000 0.770 69 E CB 0.795 30.544 29.700 0.081 0.000 1.104 69 E HN 0.497 nan 8.360 nan 0.000 0.403 70 F N -0.555 119.347 119.950 -0.080 0.000 2.629 70 F HA 0.812 5.339 4.527 -0.001 0.000 0.316 70 F C -0.855 174.863 175.800 -0.137 0.000 1.081 70 F CA -0.921 57.022 58.000 -0.094 0.000 0.954 70 F CB 1.661 40.480 39.000 -0.300 0.000 1.337 70 F HN 0.110 nan 8.300 nan 0.000 0.474 71 T N 3.031 117.413 114.554 -0.287 0.000 2.841 71 T HA 0.480 4.830 4.350 -0.001 0.000 0.285 71 T C -2.937 171.544 174.700 -0.363 0.000 0.991 71 T CA -1.322 60.525 62.100 -0.422 0.000 0.966 71 T CB 1.714 70.516 68.868 -0.109 0.000 0.962 71 T HN 0.364 nan 8.240 nan 0.000 0.438 72 P HA 0.288 nan 4.420 nan 0.000 0.271 72 P C -0.460 176.903 177.300 0.104 0.000 1.226 72 P CA -0.177 62.890 63.100 -0.055 0.000 0.765 72 P CB 0.362 32.062 31.700 0.001 0.000 0.835 73 T N -1.304 113.388 114.554 0.230 0.000 2.909 73 T HA 0.328 4.678 4.350 -0.001 0.000 0.299 73 T C 0.754 175.567 174.700 0.188 0.000 1.073 73 T CA -0.769 61.443 62.100 0.185 0.000 0.999 73 T CB 1.504 70.478 68.868 0.177 0.000 1.098 73 T HN 0.082 nan 8.240 nan 0.000 0.477 74 E N 0.997 121.272 120.200 0.125 0.000 2.267 74 E HA -0.055 4.295 4.350 -0.001 0.000 0.197 74 E C 1.642 178.305 176.600 0.104 0.000 0.998 74 E CA 1.707 58.166 56.400 0.099 0.000 0.830 74 E CB -0.194 29.547 29.700 0.069 0.000 0.751 74 E HN 0.889 nan 8.360 nan 0.000 0.491 75 T N -2.394 112.232 114.554 0.121 0.000 3.085 75 T HA 0.150 4.500 4.350 -0.001 0.000 0.264 75 T C 0.104 174.893 174.700 0.148 0.000 1.019 75 T CA -0.496 61.672 62.100 0.113 0.000 0.910 75 T CB 0.359 69.278 68.868 0.086 0.000 1.059 75 T HN -0.176 nan 8.240 nan 0.000 0.542 76 D N 2.747 123.281 120.400 0.222 0.000 2.248 76 D HA 0.450 5.090 4.640 -0.001 0.000 0.246 76 D C -0.318 176.230 176.300 0.413 0.000 1.027 76 D CA -0.095 54.086 54.000 0.301 0.000 0.853 76 D CB 2.312 43.344 40.800 0.386 0.000 1.243 76 D HN 0.390 nan 8.370 nan 0.000 0.462 77 T N -0.865 113.883 114.554 0.322 0.000 2.863 77 T HA 0.634 4.984 4.350 -0.001 0.000 0.285 77 T C -0.972 173.887 174.700 0.265 0.000 1.009 77 T CA -0.597 61.756 62.100 0.423 0.000 0.989 77 T CB 1.076 70.164 68.868 0.365 0.000 1.004 77 T HN 0.161 nan 8.240 nan 0.000 0.455 78 Y N 0.580 120.991 120.300 0.186 0.000 2.536 78 Y HA 0.852 5.402 4.550 -0.000 0.000 0.347 78 Y C 0.345 176.156 175.900 -0.149 0.000 1.000 78 Y CA -0.769 57.307 58.100 -0.040 0.000 1.051 78 Y CB 2.352 40.688 38.460 -0.207 0.000 1.259 78 Y HN 1.249 nan 8.280 nan 0.000 0.468 79 A N 0.155 122.859 122.820 -0.193 0.000 2.515 79 A HA 0.735 5.055 4.320 -0.001 0.000 0.299 79 A C -1.896 175.539 177.584 -0.249 0.000 1.179 79 A CA -0.687 51.127 52.037 -0.371 0.000 0.656 79 A CB 1.242 19.629 19.000 -1.021 0.000 1.306 79 A HN 0.807 nan 8.150 nan 0.000 0.459 80 c N 0.752 119.221 118.600 -0.218 0.000 2.571 80 c HA 0.688 5.258 4.570 -0.001 0.000 0.343 80 c C -0.367 173.656 174.090 -0.111 0.000 1.082 80 c CA -0.447 55.798 56.329 -0.140 0.000 1.339 80 c CB -0.151 42.303 42.510 -0.094 0.000 1.893 80 c HN 0.775 nan 8.230 nan 0.000 0.445 81 R N 4.679 125.117 120.500 -0.102 0.000 2.229 81 R HA 0.691 5.031 4.340 -0.001 0.000 0.328 81 R C -1.251 175.013 176.300 -0.060 0.000 1.009 81 R CA -0.158 55.900 56.100 -0.070 0.000 0.864 81 R CB 1.125 31.387 30.300 -0.062 0.000 1.085 81 R HN 0.628 nan 8.270 nan 0.000 0.453 82 V N 5.280 125.164 119.914 -0.050 0.000 2.448 82 V HA 0.313 4.433 4.120 -0.001 0.000 0.295 82 V C -0.276 175.793 176.094 -0.042 0.000 1.025 82 V CA -0.814 61.448 62.300 -0.064 0.000 0.859 82 V CB 1.837 33.606 31.823 -0.091 0.000 0.988 82 V HN 0.678 nan 8.190 nan 0.000 0.431 83 K N 3.382 123.757 120.400 -0.042 0.000 2.263 83 K HA 0.574 4.894 4.320 -0.001 0.000 0.272 83 K C -1.071 175.547 176.600 0.031 0.000 1.033 83 K CA -0.547 55.734 56.287 -0.010 0.000 0.884 83 K CB 0.827 33.316 32.500 -0.018 0.000 1.107 83 K HN 0.747 nan 8.250 nan 0.000 0.460 84 H N 0.751 119.769 119.070 -0.086 0.000 2.895 84 H HA 0.186 4.741 4.556 -0.001 0.000 0.373 84 H C -0.033 175.273 175.328 -0.036 0.000 1.174 84 H CA -0.653 55.341 56.048 -0.089 0.000 1.144 84 H CB 1.679 31.367 29.762 -0.122 0.000 1.793 84 H HN 0.523 nan 8.280 nan 0.000 0.551 85 D N 1.027 121.092 120.400 -0.558 0.000 2.269 85 D HA -0.117 4.523 4.640 -0.001 0.000 0.208 85 D C 1.727 177.893 176.300 -0.223 0.000 0.963 85 D CA 1.361 55.171 54.000 -0.317 0.000 0.864 85 D CB 0.146 40.789 40.800 -0.260 0.000 0.936 85 D HN 0.590 nan 8.370 nan 0.000 0.505 86 S N -0.048 115.497 115.700 -0.259 0.000 2.382 86 S HA -0.105 4.365 4.470 -0.001 0.000 0.228 86 S C 1.240 175.848 174.600 0.014 0.000 1.027 86 S CA 0.511 58.699 58.200 -0.019 0.000 0.991 86 S CB -0.229 63.075 63.200 0.174 0.000 0.823 86 S HN 0.099 nan 8.310 nan 0.000 0.469 87 M N 1.586 121.198 119.600 0.019 0.000 2.200 87 M HA 0.414 4.893 4.480 -0.001 0.000 0.355 87 M C 1.373 177.674 176.300 0.001 0.000 1.283 87 M CA 0.127 55.443 55.300 0.027 0.000 1.124 87 M CB 0.658 33.283 32.600 0.041 0.000 1.625 87 M HN 0.327 nan 8.290 nan 0.000 0.463 88 A N 3.169 125.993 122.820 0.006 0.000 1.970 88 A HA 0.002 4.321 4.320 -0.001 0.000 0.216 88 A C 0.747 178.331 177.584 -0.000 0.000 1.170 88 A CA 1.162 53.199 52.037 -0.000 0.000 0.645 88 A CB 0.130 19.133 19.000 0.004 0.000 0.816 88 A HN 0.861 nan 8.150 nan 0.000 0.447 89 E N -0.720 119.484 120.200 0.007 0.000 2.321 89 E HA 0.454 4.804 4.350 -0.001 0.000 0.278 89 E C -2.979 173.629 176.600 0.014 0.000 0.902 89 E CA -2.195 54.210 56.400 0.008 0.000 0.758 89 E CB 1.533 31.238 29.700 0.010 0.000 1.213 89 E HN -0.054 nan 8.360 nan 0.000 0.426 90 P HA -0.111 nan 4.420 nan 0.000 0.263 90 P C -1.300 176.011 177.300 0.019 0.000 1.162 90 P CA 0.502 63.608 63.100 0.009 0.000 0.758 90 P CB 0.354 32.055 31.700 0.001 0.000 0.773 91 K N 1.636 122.047 120.400 0.018 0.000 2.138 91 K HA 0.548 4.868 4.320 -0.001 0.000 0.263 91 K C -0.884 175.731 176.600 0.024 0.000 0.965 91 K CA -0.404 55.901 56.287 0.030 0.000 0.868 91 K CB 0.868 33.386 32.500 0.031 0.000 1.083 91 K HN 0.324 nan 8.250 nan 0.000 0.443 92 T N 2.747 117.333 114.554 0.053 0.000 2.937 92 T HA 0.296 4.646 4.350 -0.001 0.000 0.297 92 T C -1.076 173.688 174.700 0.108 0.000 0.991 92 T CA -0.839 61.286 62.100 0.042 0.000 0.990 92 T CB 1.113 70.029 68.868 0.080 0.000 0.991 92 T HN 0.453 nan 8.240 nan 0.000 0.440 93 V N 1.746 121.690 119.914 0.050 0.000 2.547 93 V HA 0.790 4.910 4.120 -0.001 0.000 0.299 93 V C -1.383 174.768 176.094 0.094 0.000 1.040 93 V CA -0.752 61.620 62.300 0.120 0.000 0.913 93 V CB 1.015 32.893 31.823 0.092 0.000 0.992 93 V HN 0.727 nan 8.190 nan 0.000 0.449 94 Y N 2.546 122.896 120.300 0.084 0.000 2.496 94 Y HA 0.556 5.106 4.550 -0.001 0.000 0.331 94 Y C -0.184 175.829 175.900 0.188 0.000 1.140 94 Y CA -0.572 57.599 58.100 0.119 0.000 1.166 94 Y CB 1.652 40.167 38.460 0.092 0.000 1.249 94 Y HN 0.951 nan 8.280 nan 0.000 0.479 95 W N 5.322 126.694 121.300 0.119 0.000 2.272 95 W HA 0.262 4.921 4.660 -0.001 0.000 0.318 95 W C -0.643 175.952 176.519 0.127 0.000 1.255 95 W CA -0.786 56.606 57.345 0.078 0.000 1.200 95 W CB 0.433 29.883 29.460 -0.016 0.000 1.170 95 W HN 0.542 nan 8.180 nan 0.000 0.549 96 D N 4.753 124.837 120.400 -0.527 0.000 2.229 96 D HA 0.150 4.790 4.640 -0.001 0.000 0.249 96 D C -0.007 175.448 176.300 -1.407 0.000 1.027 96 D CA -0.783 52.850 54.000 -0.612 0.000 0.923 96 D CB 1.103 41.716 40.800 -0.311 0.000 1.174 96 D HN 0.568 nan 8.370 nan 0.000 0.443 97 R N 0.827 120.743 120.500 -0.972 0.000 4.464 97 R HA 0.034 4.373 4.340 -0.001 0.000 0.229 97 R C -0.719 175.316 176.300 -0.443 0.000 1.916 97 R CA 0.048 55.586 56.100 -0.937 0.000 1.601 97 R CB -0.120 29.946 30.300 -0.390 0.000 1.315 97 R HN 0.358 nan 8.270 nan 0.000 0.725 98 D N -0.404 119.762 120.400 -0.390 0.000 3.050 98 D HA 0.053 4.693 4.640 -0.001 0.000 0.281 98 D C 0.748 177.103 176.300 0.092 0.000 1.246 98 D CA 0.313 54.264 54.000 -0.082 0.000 1.073 98 D CB -0.131 40.623 40.800 -0.077 0.000 1.382 98 D HN 0.161 nan 8.370 nan 0.000 0.433 99 M N 0.000 119.685 119.600 0.141 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.497 55.300 0.328 0.000 0.988 99 M CB 0.000 32.805 32.600 0.342 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411