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 1ilu_1_I DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMS FCTFPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 2 E N -0.061 120.139 120.200 -0.001 0.000 2.290 2 E HA 0.005 nan 4.350 nan 0.000 0.277 2 E C 0.292 176.887 176.600 -0.008 0.000 1.035 2 E CA 0.614 57.026 56.400 0.020 0.000 0.873 2 E CB 0.341 30.042 29.700 0.002 0.000 1.029 2 E HN 0.302 8.651 8.360 -0.018 0.000 0.419 3 c N 3.412 122.063 118.600 0.085 0.000 4.205 3 c HA -0.323 nan 4.570 nan 0.000 0.289 3 c C -1.236 172.544 174.090 -0.516 0.000 1.477 3 c CA 0.474 56.828 56.329 0.041 0.000 2.008 3 c CB -2.578 39.926 42.510 -0.011 0.000 1.303 3 c HN 1.048 9.382 8.230 0.173 0.000 0.796 4 S N -3.603 111.743 115.700 -0.590 0.000 2.537 4 S HA 0.570 nan 4.470 nan 0.000 0.271 4 S C -1.897 172.417 174.600 -0.478 0.000 1.148 4 S CA -0.556 57.118 58.200 -0.877 0.000 0.868 4 S CB 2.911 65.806 63.200 -0.508 0.000 1.115 4 S HN -0.812 7.299 8.310 -0.231 0.061 0.461 5 V N 0.698 120.332 119.914 -0.467 0.000 2.864 5 V HA 0.415 nan 4.120 nan 0.000 0.314 5 V C -2.188 173.777 176.094 -0.215 0.000 1.073 5 V CA -2.430 59.770 62.300 -0.167 0.000 0.956 5 V CB 4.344 36.190 31.823 0.038 0.000 1.023 5 V HN 0.705 8.471 8.190 -0.706 0.000 0.435 6 D N 5.716 126.033 120.400 -0.139 0.000 2.391 6 D HA 0.730 nan 4.640 nan 0.000 0.245 6 D C -1.718 174.514 176.300 -0.114 0.000 1.069 6 D CA -0.500 53.418 54.000 -0.137 0.000 0.831 6 D CB 2.220 42.963 40.800 -0.095 0.000 1.204 6 D HN -0.054 8.262 8.370 -0.090 0.000 0.503 7 I N 2.408 122.893 120.570 -0.142 0.000 2.656 7 I HA 0.326 nan 4.170 nan 0.000 0.292 7 I C -2.706 173.362 176.117 -0.081 0.000 1.144 7 I CA -1.716 59.507 61.300 -0.129 0.000 1.038 7 I CB 3.968 41.822 38.000 -0.243 0.000 1.244 7 I HN 0.758 8.869 8.210 -0.165 0.000 0.420 8 Q N 6.880 126.680 119.800 0.001 0.000 2.293 8 Q HA 0.546 nan 4.340 nan 0.000 0.261 8 Q C -0.901 175.198 176.000 0.166 0.000 0.960 8 Q CA -1.331 54.513 55.803 0.067 0.000 0.882 8 Q CB 3.112 31.889 28.738 0.065 0.000 1.275 8 Q HN 0.480 9.140 8.270 0.013 -0.382 0.445 9 G N 3.459 112.371 108.800 0.186 0.000 2.370 9 G HA2 0.472 nan 3.960 nan 0.000 0.317 9 G HA3 0.472 nan 3.960 nan 0.000 0.317 9 G C -2.289 172.574 174.900 -0.061 0.000 1.162 9 G CA -0.894 44.291 45.100 0.142 0.000 0.922 9 G HN 0.440 8.819 8.290 0.148 0.000 0.454 10 N N 3.276 121.931 118.700 -0.075 0.000 2.815 10 N HA 0.212 nan 4.740 nan 0.000 0.315 10 N C 0.767 176.360 175.510 0.137 0.000 1.320 10 N CA -1.919 51.157 53.050 0.044 0.000 0.846 10 N CB 2.243 40.765 38.487 0.057 0.000 1.344 10 N HN 0.333 8.622 8.380 -0.152 0.000 0.593 11 D N -2.446 118.059 120.400 0.176 0.000 2.371 11 D HA -0.044 nan 4.640 nan 0.000 0.221 11 D C 0.547 176.878 176.300 0.052 0.000 0.986 11 D CA 2.643 56.730 54.000 0.146 0.000 0.899 11 D CB -0.748 40.121 40.800 0.115 0.000 0.902 11 D HN 0.330 8.797 8.370 0.161 0.000 0.530 12 Q N -1.555 118.253 119.800 0.013 0.000 2.247 12 Q HA 0.053 nan 4.340 nan 0.000 0.205 12 Q C -0.387 175.559 176.000 -0.090 0.000 0.896 12 Q CA -1.306 54.480 55.803 -0.029 0.000 0.950 12 Q CB -0.411 28.314 28.738 -0.023 0.000 1.054 12 Q HN -0.591 7.882 8.270 0.020 -0.192 0.482 13 M N -1.671 117.858 119.600 -0.120 0.000 2.298 13 M HA -0.568 nan 4.480 nan 0.000 0.196 13 M C -1.934 174.159 176.300 -0.345 0.000 0.531 13 M CA 1.233 56.361 55.300 -0.285 0.000 0.459 13 M CB -0.884 31.507 32.600 -0.347 0.000 1.279 13 M HN -0.504 7.652 8.290 -0.037 0.111 0.915 14 Q N -2.486 117.129 119.800 -0.307 0.000 2.372 14 Q HA 0.347 nan 4.340 nan 0.000 0.273 14 Q C -1.780 174.094 176.000 -0.211 0.000 1.078 14 Q CA -1.468 54.189 55.803 -0.245 0.000 0.806 14 Q CB 4.266 32.945 28.738 -0.098 0.000 1.332 14 Q HN -0.490 7.832 8.270 -0.240 -0.196 0.435 15 F N 0.867 120.745 119.950 -0.120 0.000 2.399 15 F HA 0.369 nan 4.527 nan 0.000 0.328 15 F C 0.370 176.154 175.800 -0.026 0.000 1.084 15 F CA -1.806 56.150 58.000 -0.072 0.000 1.053 15 F CB 1.124 40.122 39.000 -0.002 0.000 1.209 15 F HN 0.093 8.344 8.300 -0.082 0.000 0.502 16 N N -0.868 117.948 118.700 0.194 0.000 2.463 16 N HA -0.167 nan 4.740 nan 0.000 0.181 16 N C -0.539 175.031 175.510 0.100 0.000 1.078 16 N CA 0.729 53.843 53.050 0.107 0.000 0.902 16 N CB 0.404 38.931 38.487 0.066 0.000 0.970 16 N HN 0.161 8.656 8.380 0.190 0.000 0.451 17 T N -0.113 114.514 114.554 0.121 0.000 2.952 17 T HA 0.161 nan 4.350 nan 0.000 0.305 17 T C -1.605 173.186 174.700 0.153 0.000 1.064 17 T CA -0.177 61.987 62.100 0.106 0.000 1.008 17 T CB 1.333 70.245 68.868 0.073 0.000 1.078 17 T HN -0.303 7.996 8.240 0.150 0.030 0.459 18 N N 4.032 122.817 118.700 0.141 0.000 2.517 18 N HA 0.094 nan 4.740 nan 0.000 0.285 18 N C -1.807 173.779 175.510 0.127 0.000 1.528 18 N CA -0.318 52.831 53.050 0.165 0.000 0.892 18 N CB 0.639 39.225 38.487 0.165 0.000 1.356 18 N HN 0.165 8.612 8.380 0.112 0.000 0.495 19 A N -0.000 122.889 122.820 0.116 0.000 2.456 19 A HA 0.521 nan 4.320 nan 0.000 0.288 19 A C -2.448 175.200 177.584 0.106 0.000 1.042 19 A CA 0.445 52.541 52.037 0.099 0.000 0.738 19 A CB 2.244 21.287 19.000 0.073 0.000 1.266 19 A HN -0.570 7.651 8.150 0.118 0.000 0.407 20 I N 2.286 122.925 120.570 0.115 0.000 2.608 20 I HA 0.263 nan 4.170 nan 0.000 0.295 20 I C -1.639 174.505 176.117 0.044 0.000 1.049 20 I CA -1.213 60.153 61.300 0.111 0.000 1.063 20 I CB 4.326 42.439 38.000 0.189 0.000 1.248 20 I HN 0.704 8.879 8.210 0.115 0.103 0.424 21 T N 7.396 121.951 114.554 0.003 0.000 2.792 21 T HA 0.462 nan 4.350 nan 0.000 0.280 21 T C -1.016 173.583 174.700 -0.168 0.000 0.990 21 T CA -1.047 61.028 62.100 -0.040 0.000 0.960 21 T CB 0.863 69.732 68.868 0.002 0.000 0.939 21 T HN -0.206 8.055 8.240 0.036 0.000 0.439 22 V N 6.764 126.543 119.914 -0.226 0.000 2.370 22 V HA 0.197 nan 4.120 nan 0.000 0.283 22 V C -1.391 174.626 176.094 -0.127 0.000 1.023 22 V CA -1.440 60.636 62.300 -0.374 0.000 0.857 22 V CB 1.931 33.503 31.823 -0.418 0.000 0.985 22 V HN 1.029 9.038 8.190 -0.126 0.104 0.443 23 D N 5.625 125.992 120.400 -0.054 0.000 2.339 23 D HA 0.025 nan 4.640 nan 0.000 0.256 23 D C 1.065 177.372 176.300 0.011 0.000 1.214 23 D CA -0.827 53.174 54.000 0.002 0.000 0.877 23 D CB 0.479 41.300 40.800 0.034 0.000 1.111 23 D HN 0.382 8.730 8.370 -0.038 0.000 0.478 24 K N 5.959 126.367 120.400 0.014 0.000 2.281 24 K HA -0.330 nan 4.320 nan 0.000 0.203 24 K C 1.137 177.754 176.600 0.029 0.000 1.046 24 K CA 2.664 58.966 56.287 0.025 0.000 0.938 24 K CB -0.193 32.324 32.500 0.027 0.000 0.737 24 K HN 0.213 8.348 8.250 0.012 0.122 0.458 25 S N -1.355 114.361 115.700 0.026 0.000 2.442 25 S HA -0.140 nan 4.470 nan 0.000 0.236 25 S C 0.465 175.081 174.600 0.028 0.000 1.007 25 S CA 1.643 59.857 58.200 0.025 0.000 0.965 25 S CB 0.179 63.392 63.200 0.022 0.000 0.773 25 S HN -0.692 7.787 8.310 0.024 -0.154 0.504 26 c N 1.194 119.817 118.600 0.039 0.000 2.637 26 c HA -0.011 nan 4.570 nan 0.000 0.418 26 c C 0.434 174.544 174.090 0.034 0.000 1.319 26 c CA 1.126 57.481 56.329 0.044 0.000 1.949 26 c CB 0.529 43.096 42.510 0.095 0.000 2.639 26 c HN -0.177 7.932 8.230 0.044 0.147 0.594 27 K N 1.324 121.733 120.400 0.016 0.000 2.323 27 K HA -0.007 nan 4.320 nan 0.000 0.197 27 K C -0.482 176.119 176.600 0.002 0.000 1.043 27 K CA 1.963 58.259 56.287 0.014 0.000 0.997 27 K CB 0.614 33.118 32.500 0.007 0.000 0.807 27 K HN 0.340 8.594 8.250 0.006 0.000 0.497 28 Q N -2.688 117.093 119.800 -0.032 0.000 2.397 28 Q HA 0.455 nan 4.340 nan 0.000 0.275 28 Q C -1.673 174.238 176.000 -0.148 0.000 1.090 28 Q CA -1.122 54.617 55.803 -0.107 0.000 0.809 28 Q CB 3.365 32.033 28.738 -0.117 0.000 1.362 28 Q HN -0.660 7.595 8.270 -0.025 0.000 0.431 29 F N 3.573 123.167 119.950 -0.595 0.000 2.532 29 F HA 0.566 nan 4.527 nan 0.000 0.321 29 F C -2.242 173.135 175.800 -0.705 0.000 1.089 29 F CA -1.107 56.519 58.000 -0.623 0.000 0.926 29 F CB 4.491 43.086 39.000 -0.675 0.000 1.168 29 F HN 0.508 8.437 8.300 -0.619 0.000 0.459 30 T N 7.101 121.023 114.554 -1.053 0.000 2.829 30 T HA 0.608 nan 4.350 nan 0.000 0.280 30 T C -2.065 172.171 174.700 -0.773 0.000 0.999 30 T CA -0.799 60.864 62.100 -0.728 0.000 0.983 30 T CB 2.068 70.632 68.868 -0.508 0.000 0.968 30 T HN 0.270 7.671 8.240 -1.398 0.000 0.446 31 V N 3.929 123.512 119.914 -0.552 0.000 2.513 31 V HA 0.534 nan 4.120 nan 0.000 0.299 31 V C -1.535 174.294 176.094 -0.441 0.000 1.035 31 V CA -1.539 60.409 62.300 -0.588 0.000 0.889 31 V CB 2.335 33.579 31.823 -0.966 0.000 0.988 31 V HN 0.664 8.583 8.190 -0.451 0.000 0.440 32 N N 5.122 123.602 118.700 -0.367 0.000 2.448 32 N HA 0.659 nan 4.740 nan 0.000 0.279 32 N C -2.607 172.773 175.510 -0.217 0.000 1.025 32 N CA -0.325 52.575 53.050 -0.249 0.000 0.898 32 N CB 3.318 41.683 38.487 -0.203 0.000 1.303 32 N HN -0.166 7.987 8.380 -0.379 0.000 0.495 33 L N 5.102 126.229 121.223 -0.160 0.000 2.322 33 L HA 0.779 nan 4.340 nan 0.000 0.281 33 L C -2.535 174.327 176.870 -0.012 0.000 1.014 33 L CA -1.798 52.983 54.840 -0.098 0.000 0.815 33 L CB 3.159 45.180 42.059 -0.063 0.000 1.247 33 L HN 0.691 8.838 8.230 -0.139 0.000 0.421 34 S N 5.168 120.885 115.700 0.028 0.000 2.568 34 S HA 0.658 nan 4.470 nan 0.000 0.293 34 S C -2.031 172.668 174.600 0.166 0.000 1.089 34 S CA -1.089 57.157 58.200 0.078 0.000 0.945 34 S CB 2.875 66.101 63.200 0.045 0.000 1.077 34 S HN 0.289 8.609 8.310 0.016 0.000 0.485 35 H N 2.207 121.327 119.070 0.084 0.000 2.792 35 H HA 0.613 nan 4.556 nan 0.000 0.298 35 H C -2.395 172.974 175.328 0.069 0.000 1.042 35 H CA -2.966 53.150 56.048 0.113 0.000 1.300 35 H CB 1.870 31.691 29.762 0.097 0.000 1.431 35 H HN 0.022 8.432 8.280 0.216 0.000 0.496 36 P HA 0.047 nan 4.420 nan 0.000 0.274 36 P C -0.571 176.870 177.300 0.235 0.000 1.237 36 P CA -0.178 63.034 63.100 0.186 0.000 0.793 36 P CB 0.955 32.728 31.700 0.121 0.000 0.977 37 G N -0.204 108.661 108.800 0.107 0.000 2.409 37 G HA2 -0.274 nan 3.960 nan 0.000 0.421 37 G HA3 -0.274 nan 3.960 nan 0.000 0.421 37 G C -1.785 173.108 174.900 -0.012 0.000 1.259 37 G CA -0.510 44.632 45.100 0.070 0.000 1.011 37 G HN -0.029 8.304 8.290 0.071 0.000 0.497 38 N N -1.469 117.213 118.700 -0.030 0.000 2.143 38 N HA 0.165 nan 4.740 nan 0.000 0.229 38 N C -0.362 175.103 175.510 -0.076 0.000 1.294 38 N CA -0.440 52.578 53.050 -0.054 0.000 0.883 38 N CB 1.763 40.236 38.487 -0.024 0.000 1.148 38 N HN -0.088 8.583 8.380 -0.002 -0.293 0.511 39 L N 2.064 123.230 121.223 -0.094 0.000 2.312 39 L HA 0.402 nan 4.340 nan 0.000 0.281 39 L C -1.475 175.304 176.870 -0.152 0.000 1.070 39 L CA -2.617 52.172 54.840 -0.084 0.000 0.805 39 L CB 0.087 42.125 42.059 -0.035 0.000 1.174 39 L HN -0.801 7.660 8.230 -0.097 -0.289 0.434 40 P HA 0.023 nan 4.420 nan 0.000 0.272 40 P C 0.323 177.577 177.300 -0.078 0.000 1.240 40 P CA -0.867 62.184 63.100 -0.082 0.000 0.791 40 P CB 0.779 32.464 31.700 -0.026 0.000 0.978 41 K N 0.619 120.995 120.400 -0.041 0.000 2.103 41 K HA -0.416 nan 4.320 nan 0.000 0.207 41 K C 1.340 178.010 176.600 0.117 0.000 1.048 41 K CA 3.989 60.281 56.287 0.008 0.000 0.930 41 K CB -0.117 32.420 32.500 0.062 0.000 0.716 41 K HN 0.675 8.907 8.250 -0.030 0.000 0.444 42 N N -4.820 113.978 118.700 0.162 0.000 2.446 42 N HA -0.134 nan 4.740 nan 0.000 0.179 42 N C 0.821 176.531 175.510 0.334 0.000 1.054 42 N CA 1.817 55.045 53.050 0.297 0.000 0.905 42 N CB -0.181 38.414 38.487 0.180 0.000 0.973 42 N HN -0.012 8.413 8.380 0.099 0.015 0.448 43 V N -0.961 119.040 119.914 0.144 0.000 2.403 43 V HA 0.010 nan 4.120 nan 0.000 0.239 43 V C -0.755 175.318 176.094 -0.036 0.000 1.041 43 V CA 2.902 65.266 62.300 0.106 0.000 1.051 43 V CB 1.079 32.927 31.823 0.043 0.000 0.704 43 V HN -0.454 7.621 8.190 0.067 0.156 0.472 44 M N -1.223 118.248 119.600 -0.215 0.000 3.124 44 M HA 0.311 nan 4.480 nan 0.000 0.298 44 M C -1.946 173.984 176.300 -0.618 0.000 1.403 44 M CA -1.940 53.132 55.300 -0.380 0.000 0.651 44 M CB 1.153 33.698 32.600 -0.092 0.000 1.412 44 M HN 0.298 8.500 8.290 -0.147 0.000 0.477 45 G N 0.338 108.536 108.800 -1.002 0.000 2.403 45 G HA2 0.173 nan 3.960 nan 0.000 0.259 45 G HA3 0.173 nan 3.960 nan 0.000 0.259 45 G C -0.901 173.711 174.900 -0.479 0.000 1.244 45 G CA -0.312 44.488 45.100 -0.500 0.000 0.849 45 G HN -0.348 7.040 8.290 -1.504 0.000 0.532 46 H N 3.313 122.444 119.070 0.102 0.000 2.679 46 H HA 0.424 nan 4.556 nan 0.000 0.367 46 H C -1.239 174.242 175.328 0.256 0.000 1.162 46 H CA -2.104 54.041 56.048 0.162 0.000 1.181 46 H CB 3.891 33.738 29.762 0.141 0.000 1.693 46 H HN 0.217 8.531 8.280 0.058 0.000 0.538 47 N N -0.142 118.830 118.700 0.453 0.000 2.525 47 N HA 0.411 nan 4.740 nan 0.000 0.270 47 N C -2.058 173.725 175.510 0.455 0.000 1.321 47 N CA -1.283 51.996 53.050 0.383 0.000 0.797 47 N CB 2.868 41.545 38.487 0.316 0.000 1.529 47 N HN -0.218 8.456 8.380 0.488 0.000 0.491 48 W N 0.865 122.241 121.300 0.126 0.000 2.538 48 W HA 0.252 nan 4.660 nan 0.000 0.322 48 W C -2.417 174.054 176.519 -0.079 0.000 1.028 48 W CA -0.921 56.431 57.345 0.012 0.000 1.228 48 W CB 2.141 31.534 29.460 -0.111 0.000 1.356 48 W HN 0.000 8.425 8.180 0.408 0.000 0.452 49 V N 8.292 127.868 119.914 -0.563 0.000 2.735 49 V HA 0.754 nan 4.120 nan 0.000 0.310 49 V C -2.429 172.931 176.094 -1.223 0.000 1.061 49 V CA -1.894 59.972 62.300 -0.724 0.000 0.913 49 V CB 3.074 34.427 31.823 -0.784 0.000 1.005 49 V HN 0.924 8.654 8.190 -0.767 0.000 0.428 50 L N 6.008 126.774 121.223 -0.761 0.000 2.346 50 L HA 0.987 nan 4.340 nan 0.000 0.274 50 L C -2.389 174.391 176.870 -0.150 0.000 1.007 50 L CA -1.733 52.764 54.840 -0.572 0.000 0.818 50 L CB 3.587 45.301 42.059 -0.576 0.000 1.284 50 L HN 0.360 8.329 8.230 -0.435 0.000 0.424 51 S N 3.860 119.614 115.700 0.089 0.000 2.661 51 S HA 0.476 nan 4.470 nan 0.000 0.268 51 S C -1.742 173.003 174.600 0.242 0.000 1.162 51 S CA -0.939 57.369 58.200 0.180 0.000 0.817 51 S CB 2.616 65.972 63.200 0.261 0.000 1.141 51 S HN 0.531 8.916 8.310 0.126 0.000 0.477 52 T N -4.998 109.672 114.554 0.194 0.000 2.868 52 T HA 0.204 nan 4.350 nan 0.000 0.292 52 T C 1.180 175.881 174.700 0.002 0.000 1.028 52 T CA -1.347 60.806 62.100 0.087 0.000 1.059 52 T CB 0.835 69.712 68.868 0.015 0.000 0.991 52 T HN 0.297 8.627 8.240 0.151 0.000 0.531 53 A N 2.444 125.222 122.820 -0.070 0.000 1.948 53 A HA -0.385 nan 4.320 nan 0.000 0.220 53 A C 1.869 179.399 177.584 -0.089 0.000 1.177 53 A CA 3.077 55.066 52.037 -0.080 0.000 0.636 53 A CB -0.756 18.188 19.000 -0.094 0.000 0.815 53 A HN 0.577 8.537 8.150 -0.138 0.107 0.449 54 A N -2.584 120.189 122.820 -0.078 0.000 1.902 54 A HA -0.239 nan 4.320 nan 0.000 0.217 54 A C 1.405 178.948 177.584 -0.068 0.000 1.181 54 A CA 2.644 54.640 52.037 -0.068 0.000 0.623 54 A CB -0.598 18.369 19.000 -0.054 0.000 0.818 54 A HN 0.217 8.304 8.150 -0.083 0.013 0.443 55 D N -2.667 117.702 120.400 -0.053 0.000 2.347 55 D HA 0.026 nan 4.640 nan 0.000 0.213 55 D C 1.234 177.472 176.300 -0.104 0.000 0.985 55 D CA 1.713 55.686 54.000 -0.046 0.000 0.879 55 D CB 0.169 40.972 40.800 0.006 0.000 0.919 55 D HN -0.622 7.628 8.370 -0.037 0.098 0.526 56 M N 0.372 119.856 119.600 -0.194 0.000 2.163 56 M HA -0.525 nan 4.480 nan 0.000 0.258 56 M C 1.302 177.341 176.300 -0.435 0.000 1.071 56 M CA 4.416 59.433 55.300 -0.471 0.000 1.093 56 M CB -0.057 32.250 32.600 -0.489 0.000 1.285 56 M HN -0.818 7.320 8.290 -0.150 0.062 0.420 57 Q N -2.251 117.389 119.800 -0.266 0.000 2.291 57 Q HA -0.213 nan 4.340 nan 0.000 0.205 57 Q C 2.400 178.326 176.000 -0.124 0.000 0.970 57 Q CA 2.543 58.229 55.803 -0.195 0.000 0.876 57 Q CB -0.908 27.750 28.738 -0.134 0.000 0.935 57 Q HN 0.425 8.567 8.270 -0.213 0.000 0.455 58 G N -0.202 108.541 108.800 -0.095 0.000 2.433 58 G HA2 -0.352 nan 3.960 nan 0.000 0.216 58 G HA3 -0.352 nan 3.960 nan 0.000 0.216 58 G C 0.906 175.791 174.900 -0.026 0.000 1.186 58 G CA 2.055 47.126 45.100 -0.048 0.000 0.779 58 G HN -0.559 7.643 8.290 -0.107 0.024 0.543 59 V N 3.146 123.048 119.914 -0.020 0.000 2.252 59 V HA -0.483 nan 4.120 nan 0.000 0.249 59 V C 2.339 178.486 176.094 0.088 0.000 1.056 59 V CA 3.965 66.305 62.300 0.068 0.000 1.022 59 V CB -0.798 31.140 31.823 0.193 0.000 0.641 59 V HN -0.439 7.719 8.190 -0.053 0.000 0.445 60 V N -1.538 118.374 119.914 -0.003 0.000 2.233 60 V HA -0.532 nan 4.120 nan 0.000 0.247 60 V C 1.969 178.075 176.094 0.019 0.000 1.050 60 V CA 5.031 67.344 62.300 0.022 0.000 1.010 60 V CB -1.167 30.597 31.823 -0.099 0.000 0.637 60 V HN 0.221 8.319 8.190 -0.152 0.000 0.444 61 T N 1.238 115.784 114.554 -0.013 0.000 2.821 61 T HA -0.274 nan 4.350 nan 0.000 0.267 61 T C 2.117 176.825 174.700 0.012 0.000 1.046 61 T CA 4.730 66.826 62.100 -0.007 0.000 1.139 61 T CB -0.647 68.208 68.868 -0.023 0.000 0.871 61 T HN 0.119 8.336 8.240 -0.039 0.000 0.454 62 D N 0.864 121.276 120.400 0.020 0.000 2.234 62 D HA -0.017 nan 4.640 nan 0.000 0.205 62 D C 2.241 178.572 176.300 0.052 0.000 0.962 62 D CA 2.655 56.672 54.000 0.027 0.000 0.855 62 D CB -0.542 40.270 40.800 0.021 0.000 0.951 62 D HN 0.244 8.623 8.370 0.015 0.000 0.500 63 G N -0.383 108.465 108.800 0.080 0.000 2.402 63 G HA2 -0.249 nan 3.960 nan 0.000 0.216 63 G HA3 -0.249 nan 3.960 nan 0.000 0.216 63 G C 1.355 176.368 174.900 0.189 0.000 1.162 63 G CA 1.582 46.759 45.100 0.129 0.000 0.777 63 G HN 0.006 8.224 8.290 0.076 0.117 0.539 64 M N 2.023 121.696 119.600 0.122 0.000 2.213 64 M HA -0.305 nan 4.480 nan 0.000 0.263 64 M C 1.748 178.127 176.300 0.132 0.000 1.062 64 M CA 3.081 58.437 55.300 0.094 0.000 1.105 64 M CB 0.017 32.603 32.600 -0.024 0.000 1.385 64 M HN 0.021 8.358 8.290 0.077 0.000 0.417 65 A N -1.800 121.066 122.820 0.077 0.000 2.015 65 A HA -0.136 nan 4.320 nan 0.000 0.219 65 A C 1.283 178.890 177.584 0.038 0.000 1.163 65 A CA 2.437 54.501 52.037 0.046 0.000 0.646 65 A CB -0.625 18.389 19.000 0.023 0.000 0.806 65 A HN -0.254 7.834 8.150 0.062 0.098 0.448 66 S N -3.957 111.767 115.700 0.041 0.000 2.489 66 S HA -0.065 nan 4.470 nan 0.000 0.228 66 S C 0.210 174.741 174.600 -0.115 0.000 0.995 66 S CA 0.778 58.962 58.200 -0.026 0.000 0.934 66 S CB 0.671 63.856 63.200 -0.024 0.000 0.771 66 S HN -0.491 7.727 8.310 0.076 0.136 0.522 67 G N -0.951 107.755 108.800 -0.155 0.000 2.781 67 G HA2 -0.306 nan 3.960 nan 0.000 0.683 67 G HA3 -0.306 nan 3.960 nan 0.000 0.683 67 G C 0.007 174.368 174.900 -0.898 0.000 1.390 67 G CA -0.573 44.316 45.100 -0.352 0.000 0.850 67 G HN -0.929 7.387 8.290 0.043 0.000 0.557 68 L N 1.401 122.148 121.223 -0.794 0.000 2.012 68 L HA -0.287 nan 4.340 nan 0.000 0.210 68 L C 0.988 177.626 176.870 -0.386 0.000 1.073 68 L CA 2.932 57.356 54.840 -0.693 0.000 0.748 68 L CB -0.103 41.842 42.059 -0.191 0.000 0.891 68 L HN 0.545 8.526 8.230 -0.415 0.000 0.431 69 D N -2.988 117.267 120.400 -0.242 0.000 2.221 69 D HA -0.311 nan 4.640 nan 0.000 0.204 69 D C 0.606 176.821 176.300 -0.142 0.000 0.982 69 D CA 2.527 56.442 54.000 -0.142 0.000 0.857 69 D CB -1.036 39.705 40.800 -0.097 0.000 0.934 69 D HN 0.250 8.491 8.370 -0.215 0.000 0.475 70 K N -2.212 118.065 120.400 -0.204 0.000 2.417 70 K HA 0.097 nan 4.320 nan 0.000 0.196 70 K C -1.156 175.357 176.600 -0.146 0.000 1.023 70 K CA -1.139 55.059 56.287 -0.147 0.000 1.122 70 K CB 0.203 32.624 32.500 -0.131 0.000 0.850 70 K HN -0.593 7.348 8.250 -0.288 0.137 0.521 71 D N -1.464 118.810 120.400 -0.210 0.000 2.772 71 D HA -0.369 nan 4.640 nan 0.000 0.233 71 D C -0.600 175.705 176.300 0.009 0.000 1.143 71 D CA 1.347 55.296 54.000 -0.086 0.000 0.700 71 D CB -1.727 39.107 40.800 0.056 0.000 1.076 71 D HN -0.001 8.003 8.370 -0.272 0.202 0.430 72 Y N -7.837 112.467 120.300 0.006 0.000 3.108 72 Y HA -0.471 nan 4.550 nan 0.000 0.208 72 Y C -1.478 174.430 175.900 0.013 0.000 1.245 72 Y CA 1.520 59.612 58.100 -0.012 0.000 1.171 72 Y CB -2.689 35.753 38.460 -0.030 0.000 1.331 72 Y HN -0.448 7.383 8.280 -0.705 0.026 0.534 73 L N -3.434 117.828 121.223 0.066 0.000 2.445 73 L HA 0.208 nan 4.340 nan 0.000 0.262 73 L C -1.052 175.816 176.870 -0.003 0.000 0.974 73 L CA -1.643 53.219 54.840 0.036 0.000 0.822 73 L CB 4.626 46.667 42.059 -0.030 0.000 1.339 73 L HN -0.819 7.408 8.230 -0.006 0.000 0.409 74 K N 4.403 124.806 120.400 0.006 0.000 2.379 74 K HA 0.173 nan 4.320 nan 0.000 0.284 74 K C -1.777 174.809 176.600 -0.025 0.000 1.044 74 K CA -2.312 53.972 56.287 -0.005 0.000 0.974 74 K CB 0.530 33.035 32.500 0.007 0.000 0.962 74 K HN 0.467 8.731 8.250 0.023 0.000 0.474 75 P HA -0.177 nan 4.420 nan 0.000 0.262 75 P C -1.403 175.883 177.300 -0.023 0.000 1.182 75 P CA 0.982 64.065 63.100 -0.028 0.000 0.761 75 P CB 0.246 31.934 31.700 -0.019 0.000 0.795 76 D N 2.858 123.241 120.400 -0.028 0.000 2.701 76 D HA -0.428 nan 4.640 nan 0.000 0.235 76 D C -1.002 175.291 176.300 -0.013 0.000 1.155 76 D CA 0.936 54.926 54.000 -0.016 0.000 0.649 76 D CB -0.407 40.392 40.800 -0.003 0.000 1.050 76 D HN 0.170 8.517 8.370 -0.039 0.000 0.425 77 D N -1.781 118.605 120.400 -0.023 0.000 2.382 77 D HA -0.024 nan 4.640 nan 0.000 0.259 77 D C 1.396 177.697 176.300 0.001 0.000 1.224 77 D CA 0.232 54.228 54.000 -0.008 0.000 0.894 77 D CB 0.957 41.752 40.800 -0.007 0.000 1.127 77 D HN -0.609 7.707 8.370 -0.042 0.028 0.487 78 S N 6.826 122.532 115.700 0.011 0.000 2.453 78 S HA -0.108 nan 4.470 nan 0.000 0.231 78 S C 1.185 175.800 174.600 0.026 0.000 1.005 78 S CA 2.495 60.706 58.200 0.018 0.000 0.949 78 S CB -0.089 63.121 63.200 0.016 0.000 0.774 78 S HN 0.363 8.679 8.310 0.010 0.000 0.510 79 R N 0.180 120.699 120.500 0.031 0.000 2.235 79 R HA -0.056 nan 4.340 nan 0.000 0.213 79 R C -0.498 175.836 176.300 0.057 0.000 1.059 79 R CA 0.542 56.669 56.100 0.045 0.000 0.997 79 R CB 0.308 30.637 30.300 0.048 0.000 0.884 79 R HN -0.667 7.750 8.270 0.027 -0.131 0.462 80 V N 0.493 120.433 119.914 0.043 0.000 2.439 80 V HA -0.103 nan 4.120 nan 0.000 0.271 80 V C 0.089 176.198 176.094 0.024 0.000 1.040 80 V CA 1.225 63.544 62.300 0.032 0.000 1.002 80 V CB -0.448 31.372 31.823 -0.004 0.000 1.000 80 V HN -0.689 7.472 8.190 0.030 0.047 0.477 81 I N 5.941 126.505 120.570 -0.010 0.000 2.585 81 I HA -0.007 nan 4.170 nan 0.000 0.254 81 I C -0.783 175.330 176.117 -0.007 0.000 1.129 81 I CA 1.699 62.969 61.300 -0.051 0.000 1.455 81 I CB 0.631 38.527 38.000 -0.174 0.000 1.111 81 I HN 0.512 8.708 8.210 -0.023 0.000 0.433 82 A N -4.430 118.413 122.820 0.039 0.000 2.604 82 A HA 0.363 nan 4.320 nan 0.000 0.295 82 A C -3.225 174.536 177.584 0.293 0.000 1.067 82 A CA -0.283 51.882 52.037 0.212 0.000 0.683 82 A CB 2.368 21.570 19.000 0.337 0.000 1.281 82 A HN -0.775 7.365 8.150 -0.016 0.000 0.407 83 H N -3.341 115.858 119.070 0.214 0.000 3.112 83 H HA 0.588 nan 4.556 nan 0.000 0.347 83 H C -1.095 174.355 175.328 0.202 0.000 1.188 83 H CA -0.833 55.325 56.048 0.184 0.000 1.240 83 H CB 2.087 31.898 29.762 0.081 0.000 1.920 83 H HN -0.017 8.376 8.280 0.188 0.000 0.535 84 T N -2.004 112.669 114.554 0.198 0.000 2.884 84 T HA 0.309 nan 4.350 nan 0.000 0.277 84 T C -0.184 174.609 174.700 0.155 0.000 0.976 84 T CA -1.743 60.396 62.100 0.066 0.000 0.956 84 T CB 1.586 70.519 68.868 0.108 0.000 1.113 84 T HN 0.280 8.724 8.240 0.339 0.000 0.554 85 K N -1.471 118.998 120.400 0.115 0.000 2.118 85 K HA 0.142 nan 4.320 nan 0.000 0.240 85 K C -0.726 175.988 176.600 0.189 0.000 1.035 85 K CA -1.703 54.680 56.287 0.160 0.000 0.899 85 K CB 0.431 32.993 32.500 0.104 0.000 1.085 85 K HN -0.047 8.500 8.250 0.054 -0.265 0.498 86 L N 0.449 121.787 121.223 0.193 0.000 2.281 86 L HA 0.160 nan 4.340 nan 0.000 0.285 86 L C -0.441 176.533 176.870 0.174 0.000 1.074 86 L CA -0.393 54.582 54.840 0.225 0.000 0.817 86 L CB 0.832 43.052 42.059 0.268 0.000 1.168 86 L HN -0.444 8.114 8.230 0.170 -0.227 0.434 87 I N 1.442 122.119 120.570 0.179 0.000 2.646 87 I HA 0.563 nan 4.170 nan 0.000 0.299 87 I C -1.234 174.970 176.117 0.144 0.000 1.036 87 I CA -2.352 59.034 61.300 0.143 0.000 1.074 87 I CB 3.404 41.491 38.000 0.145 0.000 1.258 87 I HN 0.712 9.051 8.210 0.216 0.000 0.430 88 G N 0.763 109.593 108.800 0.050 0.000 2.537 88 G HA2 0.555 nan 3.960 nan 0.000 0.297 88 G HA3 0.555 nan 3.960 nan 0.000 0.297 88 G C -0.950 173.798 174.900 -0.253 0.000 1.310 88 G CA -2.045 43.000 45.100 -0.091 0.000 1.027 88 G HN 0.078 8.705 8.290 0.042 -0.312 0.505 89 S N -0.039 115.319 115.700 -0.571 0.000 2.568 89 S HA -0.218 nan 4.470 nan 0.000 0.282 89 S C 1.211 175.712 174.600 -0.165 0.000 1.338 89 S CA 0.963 58.852 58.200 -0.519 0.000 1.045 89 S CB -0.074 62.846 63.200 -0.467 0.000 0.873 89 S HN -0.468 7.518 8.310 -0.540 0.000 0.516 90 G N 4.724 113.488 108.800 -0.061 0.000 2.267 90 G HA2 -0.371 nan 3.960 nan 0.000 0.257 90 G HA3 -0.371 nan 3.960 nan 0.000 0.257 90 G C -0.224 174.679 174.900 0.005 0.000 0.998 90 G CA 0.208 45.297 45.100 -0.017 0.000 0.620 90 G HN 0.682 8.955 8.290 -0.028 0.000 0.529 91 E N 1.575 121.785 120.200 0.018 0.000 2.314 91 E HA 0.079 nan 4.350 nan 0.000 0.262 91 E C -1.741 174.891 176.600 0.054 0.000 1.093 91 E CA -0.554 55.866 56.400 0.033 0.000 0.908 91 E CB 1.560 31.282 29.700 0.037 0.000 1.091 91 E HN -0.509 7.770 8.360 0.005 0.083 0.425 92 K N 0.263 120.684 120.400 0.035 0.000 2.501 92 K HA 0.384 nan 4.320 nan 0.000 0.252 92 K C -2.061 174.543 176.600 0.007 0.000 0.934 92 K CA -0.552 55.748 56.287 0.021 0.000 0.797 92 K CB 2.205 34.706 32.500 0.002 0.000 1.270 92 K HN -0.189 8.076 8.250 0.025 0.000 0.431 93 D N 4.809 125.206 120.400 -0.005 0.000 2.652 93 D HA 0.427 nan 4.640 nan 0.000 0.285 93 D C -2.152 174.107 176.300 -0.068 0.000 1.173 93 D CA -0.864 53.122 54.000 -0.023 0.000 0.981 93 D CB 3.516 44.320 40.800 0.006 0.000 1.440 93 D HN 0.041 8.407 8.370 -0.007 0.000 0.485 94 S N -1.461 114.185 115.700 -0.091 0.000 2.588 94 S HA 0.815 nan 4.470 nan 0.000 0.269 94 S C -2.227 172.291 174.600 -0.137 0.000 1.157 94 S CA -1.048 57.065 58.200 -0.146 0.000 0.824 94 S CB 3.373 66.482 63.200 -0.151 0.000 1.126 94 S HN -0.088 8.177 8.310 -0.074 0.000 0.464 95 V N 0.932 120.746 119.914 -0.166 0.000 2.932 95 V HA 0.350 nan 4.120 nan 0.000 0.307 95 V C -2.591 173.433 176.094 -0.116 0.000 1.147 95 V CA -0.608 61.637 62.300 -0.092 0.000 0.951 95 V CB 4.436 36.260 31.823 0.001 0.000 1.031 95 V HN 0.271 8.319 8.190 -0.237 0.000 0.426 96 T N 8.219 122.722 114.554 -0.085 0.000 2.812 96 T HA 0.800 nan 4.350 nan 0.000 0.282 96 T C -0.885 173.787 174.700 -0.047 0.000 0.990 96 T CA -0.757 61.234 62.100 -0.183 0.000 0.960 96 T CB 0.763 69.532 68.868 -0.165 0.000 0.948 96 T HN 0.088 8.305 8.240 -0.039 0.000 0.438 97 F N 3.131 123.103 119.950 0.036 0.000 2.611 97 F HA 0.447 nan 4.527 nan 0.000 0.324 97 F C -1.945 173.886 175.800 0.052 0.000 1.061 97 F CA -2.801 55.230 58.000 0.052 0.000 0.954 97 F CB 2.414 41.464 39.000 0.083 0.000 1.301 97 F HN 0.311 8.087 8.300 -0.873 0.000 0.482 98 D N 0.793 121.366 120.400 0.288 0.000 2.312 98 D HA 0.120 nan 4.640 nan 0.000 0.252 98 D C 1.257 177.734 176.300 0.294 0.000 1.150 98 D CA 0.491 54.604 54.000 0.189 0.000 0.870 98 D CB 0.852 41.725 40.800 0.123 0.000 1.153 98 D HN 0.069 8.627 8.370 0.313 0.000 0.457 99 V N 5.266 125.300 119.914 0.199 0.000 2.490 99 V HA -0.364 nan 4.120 nan 0.000 0.250 99 V C 1.677 177.840 176.094 0.115 0.000 1.061 99 V CA 4.029 66.444 62.300 0.190 0.000 1.064 99 V CB -0.133 31.756 31.823 0.110 0.000 0.670 99 V HN 0.000 8.257 8.190 0.111 0.000 0.461 100 S N -1.049 114.704 115.700 0.088 0.000 2.500 100 S HA -0.220 nan 4.470 nan 0.000 0.239 100 S C 0.910 175.543 174.600 0.055 0.000 0.989 100 S CA 2.876 61.114 58.200 0.063 0.000 0.951 100 S CB -0.569 62.663 63.200 0.053 0.000 0.759 100 S HN 0.330 8.691 8.310 0.085 0.000 0.523 101 K N -0.597 119.838 120.400 0.058 0.000 2.432 101 K HA -0.093 nan 4.320 nan 0.000 0.196 101 K C -0.498 176.085 176.600 -0.027 0.000 1.038 101 K CA 0.640 56.941 56.287 0.025 0.000 0.986 101 K CB 0.658 33.176 32.500 0.030 0.000 0.782 101 K HN -0.627 7.500 8.250 0.092 0.178 0.485 102 L N -0.275 120.922 121.223 -0.043 0.000 2.307 102 L HA 0.168 nan 4.340 nan 0.000 0.284 102 L C -0.782 176.145 176.870 0.094 0.000 1.023 102 L CA -0.927 53.851 54.840 -0.102 0.000 0.810 102 L CB 0.726 42.613 42.059 -0.287 0.000 1.231 102 L HN -0.517 7.541 8.230 0.006 0.176 0.423 103 K N 3.388 123.935 120.400 0.245 0.000 2.276 103 K HA 0.071 nan 4.320 nan 0.000 0.283 103 K C -0.321 176.401 176.600 0.203 0.000 1.044 103 K CA -0.831 55.571 56.287 0.191 0.000 0.944 103 K CB 0.780 33.375 32.500 0.158 0.000 1.012 103 K HN 0.352 8.831 8.250 0.382 0.000 0.472 104 E N 4.183 124.454 120.200 0.118 0.000 2.415 104 E HA -0.231 nan 4.350 nan 0.000 0.262 104 E C 1.078 177.711 176.600 0.054 0.000 1.038 104 E CA 1.141 57.594 56.400 0.090 0.000 0.921 104 E CB 0.316 30.050 29.700 0.057 0.000 0.950 104 E HN 0.536 8.952 8.360 0.093 0.000 0.438 105 G N 5.668 114.489 108.800 0.034 0.000 2.328 105 G HA2 -0.460 nan 3.960 nan 0.000 0.256 105 G HA3 -0.460 nan 3.960 nan 0.000 0.256 105 G C -0.162 174.700 174.900 -0.064 0.000 1.014 105 G CA 0.583 45.678 45.100 -0.008 0.000 0.620 105 G HN 0.519 8.838 8.290 0.049 0.000 0.530 106 E N 0.499 120.638 120.200 -0.101 0.000 2.409 106 E HA -0.096 nan 4.350 nan 0.000 0.257 106 E C -1.079 175.203 176.600 -0.530 0.000 1.150 106 E CA -0.079 56.140 56.400 -0.301 0.000 0.942 106 E CB 0.912 30.412 29.700 -0.334 0.000 0.979 106 E HN -0.697 7.535 8.360 -0.020 0.117 0.447 107 Q N 0.642 120.083 119.800 -0.598 0.000 2.314 107 Q HA 0.313 nan 4.340 nan 0.000 0.259 107 Q C -0.590 175.021 176.000 -0.648 0.000 0.951 107 Q CA -0.737 54.777 55.803 -0.480 0.000 0.909 107 Q CB 1.441 30.031 28.738 -0.246 0.000 1.236 107 Q HN 0.198 8.168 8.270 -0.501 0.000 0.444 108 Y N 4.038 124.326 120.300 -0.020 0.000 2.350 108 Y HA 0.548 nan 4.550 nan 0.000 0.338 108 Y C -1.590 174.303 175.900 -0.012 0.000 0.961 108 Y CA -2.038 56.045 58.100 -0.028 0.000 1.100 108 Y CB 2.205 40.633 38.460 -0.053 0.000 1.179 108 Y HN 0.067 8.267 8.280 -0.133 0.000 0.454 109 M N 3.078 122.767 119.600 0.148 0.000 2.436 109 M HA 0.626 nan 4.480 nan 0.000 0.331 109 M C -1.421 174.973 176.300 0.156 0.000 1.135 109 M CA -2.650 52.729 55.300 0.131 0.000 0.987 109 M CB 3.024 35.678 32.600 0.089 0.000 1.687 109 M HN 0.577 8.974 8.290 0.179 0.000 0.445 110 S N 0.772 116.507 115.700 0.059 0.000 2.568 110 S HA 0.920 nan 4.470 nan 0.000 0.302 110 S C -1.580 173.054 174.600 0.057 0.000 1.082 110 S CA -1.407 56.617 58.200 -0.294 0.000 1.009 110 S CB 2.234 64.946 63.200 -0.813 0.000 1.069 110 S HN 0.518 8.879 8.310 0.085 0.000 0.500 111 F N -5.047 114.795 119.950 -0.180 0.000 2.773 111 F HA 0.660 nan 4.527 nan 0.000 0.314 111 F C -2.306 173.586 175.800 0.154 0.000 1.160 111 F CA -1.928 56.105 58.000 0.055 0.000 0.920 111 F CB 2.137 41.138 39.000 0.003 0.000 1.323 111 F HN 0.404 8.123 8.300 -0.968 0.000 0.457 112 C N 1.310 120.803 119.300 0.321 0.000 2.303 112 C HA 0.572 nan 4.460 nan 0.000 0.326 112 C C 0.079 175.250 174.990 0.300 0.000 1.285 112 C CA -1.879 57.311 59.018 0.287 0.000 1.675 112 C CB 2.104 29.979 27.740 0.225 0.000 2.289 112 C HN 0.149 8.574 8.230 0.325 0.000 0.512 113 T N 4.119 118.832 114.554 0.265 0.000 3.100 113 T HA 0.057 nan 4.350 nan 0.000 0.253 113 T C 0.366 175.077 174.700 0.018 0.000 1.118 113 T CA -0.411 61.823 62.100 0.223 0.000 1.058 113 T CB -0.139 68.882 68.868 0.254 0.000 0.953 113 T HN 0.121 8.788 8.240 0.240 -0.283 0.515 114 F N 5.530 125.346 119.950 -0.224 0.000 2.607 114 F HA 0.008 nan 4.527 nan 0.000 0.374 114 F C -2.013 173.408 175.800 -0.632 0.000 1.104 114 F CA -1.923 55.655 58.000 -0.703 0.000 1.296 114 F CB 0.915 39.420 39.000 -0.825 0.000 1.085 114 F HN -0.965 7.404 8.300 0.194 0.047 0.584 115 P HA -0.155 nan 4.420 nan 0.000 0.260 115 P C -1.352 175.979 177.300 0.052 0.000 1.185 115 P CA 1.304 64.203 63.100 -0.335 0.000 0.763 115 P CB -0.451 30.985 31.700 -0.440 0.000 0.776 116 G N 2.266 111.119 108.800 0.089 0.000 2.217 116 G HA2 -0.427 nan 3.960 nan 0.000 0.246 116 G HA3 -0.427 nan 3.960 nan 0.000 0.246 116 G C 1.147 176.177 174.900 0.217 0.000 0.990 116 G CA 0.515 45.707 45.100 0.152 0.000 0.627 116 G HN 0.480 8.782 8.290 0.021 0.000 0.522 117 H N 2.401 121.504 119.070 0.055 0.000 2.395 117 H HA -0.196 nan 4.556 nan 0.000 0.299 117 H C 1.722 177.033 175.328 -0.028 0.000 1.070 117 H CA 2.521 58.580 56.048 0.018 0.000 1.356 117 H CB 0.266 30.071 29.762 0.072 0.000 1.401 117 H HN 0.001 8.442 8.280 0.397 0.077 0.524 118 S N -0.279 115.503 115.700 0.136 0.000 2.407 118 S HA -0.387 nan 4.470 nan 0.000 0.235 118 S C 1.342 175.955 174.600 0.021 0.000 1.036 118 S CA 3.384 61.636 58.200 0.087 0.000 1.013 118 S CB -1.151 62.087 63.200 0.063 0.000 0.820 118 S HN 0.234 8.643 8.310 0.166 0.000 0.476 119 A N 0.394 123.216 122.820 0.003 0.000 1.933 119 A HA -0.206 nan 4.320 nan 0.000 0.218 119 A C 1.341 178.904 177.584 -0.034 0.000 1.175 119 A CA 2.547 54.573 52.037 -0.018 0.000 0.628 119 A CB -0.293 18.696 19.000 -0.019 0.000 0.814 119 A HN -0.363 7.768 8.150 0.020 0.031 0.444 120 L N -6.095 115.088 121.223 -0.067 0.000 2.537 120 L HA -0.002 nan 4.340 nan 0.000 0.224 120 L C 1.161 177.947 176.870 -0.141 0.000 1.065 120 L CA 0.448 55.228 54.840 -0.099 0.000 0.860 120 L CB 0.892 42.870 42.059 -0.135 0.000 1.086 120 L HN -0.542 7.631 8.230 -0.072 0.014 0.482 121 M N 0.041 119.521 119.600 -0.199 0.000 3.428 121 M HA 0.093 nan 4.480 nan 0.000 0.229 121 M C -1.889 174.424 176.300 0.022 0.000 1.299 121 M CA -0.235 54.853 55.300 -0.354 0.000 1.405 121 M CB -1.233 30.873 32.600 -0.823 0.000 1.119 121 M HN 0.087 8.287 8.290 -0.150 0.000 0.613 122 K N 0.618 121.085 120.400 0.112 0.000 2.258 122 K HA 0.673 nan 4.320 nan 0.000 0.236 122 K C -0.704 176.028 176.600 0.220 0.000 1.008 122 K CA -1.604 54.788 56.287 0.175 0.000 0.869 122 K CB 3.105 35.660 32.500 0.092 0.000 1.171 122 K HN -0.515 7.699 8.250 0.056 0.069 0.447 123 G N -1.736 107.176 108.800 0.187 0.000 2.519 123 G HA2 0.179 nan 3.960 nan 0.000 0.292 123 G HA3 0.179 nan 3.960 nan 0.000 0.292 123 G C -2.132 172.846 174.900 0.131 0.000 1.507 123 G CA 0.532 45.735 45.100 0.172 0.000 0.806 123 G HN -0.409 7.987 8.290 0.176 0.000 0.523 124 T N -0.890 113.734 114.554 0.116 0.000 2.875 124 T HA 0.723 nan 4.350 nan 0.000 0.284 124 T C -1.375 173.400 174.700 0.126 0.000 0.995 124 T CA -1.986 60.175 62.100 0.100 0.000 1.060 124 T CB 1.508 70.418 68.868 0.071 0.000 0.967 124 T HN 0.065 8.374 8.240 0.114 0.000 0.476 125 L N 4.050 125.356 121.223 0.139 0.000 2.333 125 L HA 0.648 nan 4.340 nan 0.000 0.280 125 L C -2.328 174.635 176.870 0.154 0.000 1.004 125 L CA -0.750 54.179 54.840 0.149 0.000 0.820 125 L CB 3.287 45.444 42.059 0.163 0.000 1.247 125 L HN 0.342 8.657 8.230 0.140 0.000 0.416 126 T N 7.353 121.963 114.554 0.093 0.000 2.921 126 T HA 0.471 nan 4.350 nan 0.000 0.297 126 T C -1.545 173.184 174.700 0.048 0.000 1.013 126 T CA -0.632 61.521 62.100 0.089 0.000 0.990 126 T CB 2.445 71.344 68.868 0.051 0.000 1.023 126 T HN 0.199 8.469 8.240 0.050 0.000 0.447 127 L N 3.704 124.968 121.223 0.068 0.000 2.344 127 L HA 0.954 nan 4.340 nan 0.000 0.272 127 L C -0.785 176.101 176.870 0.026 0.000 1.035 127 L CA -0.712 54.144 54.840 0.027 0.000 0.807 127 L CB 1.215 43.303 42.059 0.048 0.000 1.237 127 L HN 0.362 8.660 8.230 0.112 0.000 0.442 128 K N 0.000 120.408 120.400 0.013 0.000 2.780 128 K HA 0.000 nan 4.320 nan 0.000 0.191 128 K CA 0.000 56.297 56.287 0.017 0.000 0.838 128 K CB 0.000 32.508 32.500 0.013 0.000 1.064 128 K HN 0.000 8.250 8.250 -0.000 0.000 0.543