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 3g8w_1_D DATA FIRST_RESID 2 DATA SEQUENCE NNIRLLNQND LDSYIELXKF GHHNYEWDRY YLENVSIDRL KTILSNHTDY DATA SEQUENCE WNIFGAFEDD ELVATCTLKQ XNYVGKCHKA ILENNFVKNN DEIVNRELIN DATA SEQUENCE HIIQYAKEQN IETLXIAIAS NNISAKVFFS SIGFENLAFE KNASKIGNEY DATA SEQUENCE FDENWLIYST T 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.556 175.510 0.077 0.000 1.280 2 N CA 0.000 53.094 53.050 0.073 0.000 0.885 2 N CB 0.000 38.519 38.487 0.053 0.000 1.341 3 N N -0.971 117.788 118.700 0.098 0.000 2.504 3 N HA 0.502 5.243 4.740 0.002 0.000 0.268 3 N C -1.232 174.329 175.510 0.084 0.000 1.184 3 N CA -0.706 52.393 53.050 0.083 0.000 0.875 3 N CB 1.239 39.756 38.487 0.049 0.000 1.630 3 N HN -0.044 nan 8.380 nan 0.000 0.486 4 I N -0.174 120.416 120.570 0.035 0.000 2.934 4 I HA 0.890 5.061 4.170 0.002 0.000 0.315 4 I C 0.950 176.951 176.117 -0.193 0.000 0.997 4 I CA -0.424 60.822 61.300 -0.091 0.000 1.184 4 I CB 1.107 38.956 38.000 -0.252 0.000 1.400 4 I HN 1.022 nan 8.210 nan 0.000 0.549 5 R N 2.259 122.633 120.500 -0.211 0.000 2.828 5 R HA 0.573 4.914 4.340 0.002 0.000 0.280 5 R C -1.701 174.611 176.300 0.020 0.000 1.020 5 R CA -0.936 55.102 56.100 -0.103 0.000 0.855 5 R CB -0.189 30.025 30.300 -0.143 0.000 1.278 5 R HN 0.447 nan 8.270 nan 0.000 0.495 6 L N 0.721 121.954 121.223 0.017 0.000 2.506 6 L HA 0.425 4.766 4.340 0.002 0.000 0.281 6 L C 0.454 177.203 176.870 -0.202 0.000 1.228 6 L CA 0.155 54.886 54.840 -0.182 0.000 0.850 6 L CB 0.492 42.469 42.059 -0.137 0.000 1.110 6 L HN 0.666 nan 8.230 nan 0.000 0.496 7 L N 4.425 125.479 121.223 -0.283 0.000 2.307 7 L HA 0.441 4.782 4.340 0.002 0.000 0.282 7 L C 0.121 176.889 176.870 -0.170 0.000 1.051 7 L CA 0.177 54.916 54.840 -0.169 0.000 0.804 7 L CB 0.918 42.902 42.059 -0.126 0.000 1.197 7 L HN 0.826 nan 8.230 nan 0.000 0.431 8 N N 2.130 120.758 118.700 -0.121 0.000 2.453 8 N HA 0.246 4.987 4.740 0.002 0.000 0.290 8 N C 0.214 175.669 175.510 -0.092 0.000 1.250 8 N CA 0.106 53.082 53.050 -0.123 0.000 0.815 8 N CB 1.560 39.974 38.487 -0.122 0.000 1.381 8 N HN 0.472 nan 8.380 nan 0.000 0.510 9 Q N -0.701 119.038 119.800 -0.103 0.000 2.576 9 Q HA -0.093 4.248 4.340 0.002 0.000 0.218 9 Q C 1.542 177.511 176.000 -0.052 0.000 0.983 9 Q CA 2.169 57.923 55.803 -0.080 0.000 0.920 9 Q CB -1.913 26.766 28.738 -0.098 0.000 0.973 9 Q HN 0.886 nan 8.270 nan 0.000 0.528 10 N N -0.715 117.957 118.700 -0.045 0.000 2.250 10 N HA 0.189 4.930 4.740 0.002 0.000 0.190 10 N C 1.670 177.179 175.510 -0.001 0.000 1.116 10 N CA 1.110 54.145 53.050 -0.024 0.000 0.881 10 N CB -0.258 38.213 38.487 -0.027 0.000 1.006 10 N HN 0.806 nan 8.380 nan 0.000 0.491 11 D N -0.435 119.966 120.400 0.002 0.000 2.363 11 D HA 0.443 5.084 4.640 0.002 0.000 0.226 11 D C 2.258 178.581 176.300 0.038 0.000 1.020 11 D CA 0.986 55.015 54.000 0.049 0.000 0.892 11 D CB -0.951 39.881 40.800 0.054 0.000 0.900 11 D HN 0.675 nan 8.370 nan 0.000 0.531 12 L N -0.038 121.191 121.223 0.009 0.000 2.042 12 L HA 0.106 4.447 4.340 0.002 0.000 0.210 12 L C 2.664 179.538 176.870 0.007 0.000 1.076 12 L CA 3.225 58.067 54.840 0.004 0.000 0.749 12 L CB -1.924 40.129 42.059 -0.010 0.000 0.893 12 L HN 0.600 nan 8.230 nan 0.000 0.432 13 D N -0.841 119.563 120.400 0.007 0.000 2.108 13 D HA -0.179 4.462 4.640 0.002 0.000 0.190 13 D C 2.592 178.894 176.300 0.003 0.000 0.995 13 D CA 3.591 57.593 54.000 0.004 0.000 0.834 13 D CB -0.949 39.855 40.800 0.007 0.000 0.967 13 D HN 1.038 nan 8.370 nan 0.000 0.446 14 S N -0.734 114.977 115.700 0.018 0.000 2.365 14 S HA 0.026 4.497 4.470 0.002 0.000 0.221 14 S C 2.449 177.045 174.600 -0.007 0.000 1.037 14 S CA 3.762 61.964 58.200 0.003 0.000 1.060 14 S CB -1.495 61.730 63.200 0.041 0.000 0.974 14 S HN 1.405 nan 8.310 nan 0.000 0.427 15 Y N 0.327 120.639 120.300 0.019 0.000 2.081 15 Y HA 0.049 4.600 4.550 0.002 0.000 0.280 15 Y C 3.329 179.231 175.900 0.003 0.000 1.163 15 Y CA 2.855 60.969 58.100 0.023 0.000 1.135 15 Y CB -1.538 36.949 38.460 0.047 0.000 0.970 15 Y HN 0.714 nan 8.280 nan 0.000 0.498 16 I N 0.696 121.267 120.570 0.000 0.000 2.423 16 I HA 0.054 4.225 4.170 0.002 0.000 0.254 16 I C 2.150 178.245 176.117 -0.037 0.000 1.151 16 I CA 2.997 64.288 61.300 -0.015 0.000 1.421 16 I CB -1.935 36.058 38.000 -0.012 0.000 1.079 16 I HN 0.711 nan 8.210 nan 0.000 0.431 17 E N 0.218 120.397 120.200 -0.035 0.000 2.250 17 E HA 0.527 4.878 4.350 0.002 0.000 0.192 17 E C 1.408 177.973 176.600 -0.059 0.000 0.986 17 E CA 0.951 57.324 56.400 -0.045 0.000 0.849 17 E CB -1.126 28.551 29.700 -0.038 0.000 0.797 17 E HN 1.602 nan 8.360 nan 0.000 0.482 21 F N 0.915 120.823 119.950 -0.070 0.000 2.512 21 F HA 0.435 4.963 4.527 0.002 0.000 0.296 21 F C 2.681 178.461 175.800 -0.033 0.000 1.110 21 F CA 1.280 59.254 58.000 -0.044 0.000 1.446 21 F CB -0.508 38.471 39.000 -0.036 0.000 1.092 21 F HN 1.190 nan 8.300 nan 0.000 0.554 22 G N -1.556 107.218 108.800 -0.045 0.000 2.270 22 G HA2 -0.348 3.613 3.960 0.002 0.000 0.268 22 G HA3 -0.348 3.613 3.960 0.002 0.000 0.268 22 G C 1.025 175.942 174.900 0.028 0.000 0.982 22 G CA 1.901 46.992 45.100 -0.015 0.000 0.628 22 G HN 2.043 nan 8.290 nan 0.000 0.544 23 H N -0.912 118.173 119.070 0.026 0.000 2.518 23 H HA -0.015 4.542 4.556 0.002 0.000 0.294 23 H C 1.610 176.979 175.328 0.069 0.000 1.083 23 H CA 1.993 58.059 56.048 0.029 0.000 1.264 23 H CB -0.616 29.155 29.762 0.016 0.000 1.370 23 H HN 1.016 nan 8.280 nan 0.000 0.560 24 H N 1.638 120.737 119.070 0.048 0.000 3.596 24 H HA 0.014 4.571 4.556 0.002 0.000 0.231 24 H C 1.518 176.861 175.328 0.026 0.000 1.234 24 H CA 0.192 56.291 56.048 0.085 0.000 1.498 24 H CB -0.895 29.032 29.762 0.275 0.000 1.668 24 H HN 0.828 nan 8.280 nan 0.000 0.555 25 N N 2.177 120.733 118.700 -0.239 0.000 2.348 25 N HA -0.266 4.475 4.740 0.002 0.000 0.185 25 N C 1.667 176.951 175.510 -0.377 0.000 1.019 25 N CA 1.473 54.380 53.050 -0.238 0.000 0.880 25 N CB -0.676 37.717 38.487 -0.157 0.000 0.965 25 N HN 0.596 nan 8.380 nan 0.000 0.437 26 Y N 0.481 120.352 120.300 -0.715 0.000 2.665 26 Y HA 0.130 4.681 4.550 0.002 0.000 0.320 26 Y C 0.768 176.286 175.900 -0.637 0.000 1.204 26 Y CA 0.737 58.370 58.100 -0.778 0.000 1.315 26 Y CB -1.334 36.493 38.460 -1.055 0.000 1.033 26 Y HN 0.337 nan 8.280 nan 0.000 0.509 27 E N -0.903 119.081 120.200 -0.360 0.000 2.216 27 E HA -0.280 4.071 4.350 0.002 0.000 0.219 27 E C 0.562 177.213 176.600 0.085 0.000 1.317 27 E CA 0.720 57.074 56.400 -0.078 0.000 0.716 27 E CB -1.184 28.480 29.700 -0.059 0.000 1.135 27 E HN 0.939 nan 8.360 nan 0.000 0.359 28 W N -0.234 121.199 121.300 0.221 0.000 2.584 28 W HA -0.066 4.595 4.660 0.002 0.000 0.264 28 W C 1.459 178.196 176.519 0.363 0.000 1.264 28 W CA 1.144 58.648 57.345 0.265 0.000 1.306 28 W CB -0.320 29.296 29.460 0.261 0.000 1.110 28 W HN 0.321 nan 8.180 nan 0.000 0.606 29 D N 0.196 120.911 120.400 0.524 0.000 2.137 29 D HA -0.222 4.419 4.640 0.002 0.000 0.193 29 D C 2.060 178.450 176.300 0.149 0.000 0.993 29 D CA 1.933 56.014 54.000 0.135 0.000 0.846 29 D CB -0.528 40.248 40.800 -0.040 0.000 0.990 29 D HN -0.114 nan 8.370 nan 0.000 0.448 30 R N -0.349 120.217 120.500 0.110 0.000 2.097 30 R HA -0.189 4.152 4.340 0.002 0.000 0.236 30 R C 2.825 179.184 176.300 0.098 0.000 1.135 30 R CA 2.177 58.322 56.100 0.075 0.000 0.934 30 R CB -1.609 28.723 30.300 0.053 0.000 0.846 30 R HN 0.499 nan 8.270 nan 0.000 0.431 31 Y N -0.262 120.121 120.300 0.138 0.000 2.070 31 Y HA -0.293 4.258 4.550 0.002 0.000 0.280 31 Y C 2.333 178.318 175.900 0.142 0.000 1.148 31 Y CA 2.083 60.263 58.100 0.133 0.000 1.125 31 Y CB -1.530 37.025 38.460 0.159 0.000 0.975 31 Y HN 0.297 nan 8.280 nan 0.000 0.492 32 Y N 0.626 120.985 120.300 0.098 0.000 2.139 32 Y HA -0.292 4.259 4.550 0.001 0.000 0.282 32 Y C 2.258 178.191 175.900 0.054 0.000 1.179 32 Y CA 2.150 60.302 58.100 0.086 0.000 1.161 32 Y CB -0.593 37.965 38.460 0.165 0.000 0.970 32 Y HN 0.308 nan 8.280 nan 0.000 0.511 33 L N 0.163 121.409 121.223 0.037 0.000 2.275 33 L HA -0.156 4.185 4.340 0.002 0.000 0.215 33 L C 2.370 179.178 176.870 -0.104 0.000 1.119 33 L CA 1.455 56.242 54.840 -0.088 0.000 0.790 33 L CB -0.477 41.573 42.059 -0.014 0.000 0.919 33 L HN 0.267 nan 8.230 nan 0.000 0.443 34 E N 1.064 121.231 120.200 -0.055 0.000 2.107 34 E HA -0.158 4.193 4.350 0.002 0.000 0.191 34 E C 1.472 178.031 176.600 -0.069 0.000 0.982 34 E CA 1.554 57.928 56.400 -0.043 0.000 0.809 34 E CB 0.078 29.776 29.700 -0.004 0.000 0.756 34 E HN 0.469 nan 8.360 nan 0.000 0.459 35 N N -0.936 117.704 118.700 -0.099 0.000 2.294 35 N HA 0.069 4.810 4.740 0.002 0.000 0.186 35 N C -0.544 174.878 175.510 -0.147 0.000 1.107 35 N CA 0.212 53.207 53.050 -0.091 0.000 0.884 35 N CB 1.133 39.595 38.487 -0.042 0.000 1.030 35 N HN 0.007 nan 8.380 nan 0.000 0.482 36 V N 1.341 121.079 119.914 -0.293 0.000 2.397 36 V HA 0.224 4.345 4.120 0.002 0.000 0.262 36 V C 0.144 176.120 176.094 -0.196 0.000 1.047 36 V CA -0.226 61.879 62.300 -0.324 0.000 1.003 36 V CB 0.358 31.753 31.823 -0.714 0.000 1.037 36 V HN 0.180 nan 8.190 nan 0.000 0.480 37 S N 4.694 120.329 115.700 -0.108 0.000 2.580 37 S HA 0.408 4.879 4.470 0.002 0.000 0.274 37 S C 1.478 176.047 174.600 -0.053 0.000 1.329 37 S CA 0.067 58.226 58.200 -0.068 0.000 1.036 37 S CB 1.304 64.481 63.200 -0.039 0.000 0.919 37 S HN 1.154 nan 8.310 nan 0.000 0.515 38 I N 3.427 123.972 120.570 -0.042 0.000 2.087 38 I HA -0.168 4.003 4.170 0.002 0.000 0.240 38 I C 2.010 178.118 176.117 -0.015 0.000 1.054 38 I CA 2.931 64.215 61.300 -0.027 0.000 1.311 38 I CB -2.234 35.752 38.000 -0.023 0.000 1.024 38 I HN 1.059 nan 8.210 nan 0.000 0.402 39 D N -0.766 119.626 120.400 -0.013 0.000 3.725 39 D HA -0.391 4.250 4.640 0.002 0.000 0.413 39 D C 2.212 178.516 176.300 0.006 0.000 1.205 39 D CA 3.274 57.272 54.000 -0.004 0.000 1.211 39 D CB -0.353 40.446 40.800 -0.003 0.000 0.901 39 D HN 0.632 nan 8.370 nan 0.000 0.578 40 R N -1.125 119.382 120.500 0.012 0.000 2.090 40 R HA -0.036 4.305 4.340 0.002 0.000 0.228 40 R C 2.383 178.712 176.300 0.047 0.000 1.110 40 R CA 0.836 56.960 56.100 0.039 0.000 0.973 40 R CB -0.448 29.878 30.300 0.044 0.000 0.869 40 R HN 0.291 nan 8.270 nan 0.000 0.440 41 L N 1.567 122.807 121.223 0.028 0.000 1.971 41 L HA -0.263 4.078 4.340 0.002 0.000 0.215 41 L C 2.575 179.453 176.870 0.013 0.000 1.072 41 L CA 2.962 57.825 54.840 0.038 0.000 0.758 41 L CB -1.062 41.011 42.059 0.024 0.000 0.889 41 L HN 0.232 nan 8.230 nan 0.000 0.433 42 K N -1.509 118.886 120.400 -0.008 0.000 2.034 42 K HA -0.250 4.071 4.320 0.002 0.000 0.214 42 K C 1.975 178.541 176.600 -0.056 0.000 1.051 42 K CA 2.515 58.782 56.287 -0.033 0.000 0.931 42 K CB -2.039 30.443 32.500 -0.029 0.000 0.715 42 K HN 0.627 nan 8.250 nan 0.000 0.446 43 T N 1.164 115.696 114.554 -0.036 0.000 2.602 43 T HA -0.253 4.098 4.350 0.002 0.000 0.264 43 T C 2.014 176.631 174.700 -0.139 0.000 1.085 43 T CA 2.228 64.294 62.100 -0.057 0.000 1.164 43 T CB -0.533 68.343 68.868 0.013 0.000 0.860 43 T HN 0.512 nan 8.240 nan 0.000 0.442 44 I N 0.394 120.915 120.570 -0.082 0.000 2.286 44 I HA -0.109 4.062 4.170 0.002 0.000 0.248 44 I C 2.401 178.401 176.117 -0.196 0.000 1.115 44 I CA 1.104 62.317 61.300 -0.144 0.000 1.392 44 I CB -0.400 37.634 38.000 0.057 0.000 1.065 44 I HN 0.196 nan 8.210 nan 0.000 0.418 45 L N 0.526 121.667 121.223 -0.138 0.000 2.275 45 L HA -0.075 4.266 4.340 0.002 0.000 0.215 45 L C 1.742 178.490 176.870 -0.203 0.000 1.119 45 L CA 0.299 55.049 54.840 -0.149 0.000 0.790 45 L CB -0.256 41.744 42.059 -0.098 0.000 0.919 45 L HN 0.388 nan 8.230 nan 0.000 0.443 46 S N -0.040 115.516 115.700 -0.240 0.000 2.600 46 S HA -0.032 4.439 4.470 0.002 0.000 0.265 46 S C 0.753 175.132 174.600 -0.368 0.000 1.325 46 S CA -0.103 57.904 58.200 -0.321 0.000 1.002 46 S CB 0.715 63.694 63.200 -0.368 0.000 0.921 46 S HN 0.444 nan 8.310 nan 0.000 0.554 47 N N -0.194 118.248 118.700 -0.431 0.000 2.362 47 N HA 0.077 4.818 4.740 0.002 0.000 0.204 47 N C 0.653 175.992 175.510 -0.286 0.000 1.166 47 N CA 0.036 52.886 53.050 -0.333 0.000 0.831 47 N CB -0.249 38.099 38.487 -0.231 0.000 1.008 47 N HN 0.663 nan 8.380 nan 0.000 0.472 48 H N -0.139 118.787 119.070 -0.240 0.000 2.431 48 H HA 0.062 4.619 4.556 0.002 0.000 0.295 48 H C 0.521 175.604 175.328 -0.408 0.000 1.038 48 H CA 1.141 57.033 56.048 -0.261 0.000 1.360 48 H CB -0.710 28.937 29.762 -0.193 0.000 1.433 48 H HN 0.393 nan 8.280 nan 0.000 0.536 49 T N 0.520 114.812 114.554 -0.438 0.000 3.416 49 T HA -0.026 4.325 4.350 0.002 0.000 0.247 49 T C 1.013 175.330 174.700 -0.639 0.000 0.973 49 T CA -0.247 61.350 62.100 -0.837 0.000 1.166 49 T CB 0.127 68.305 68.868 -1.149 0.000 1.040 49 T HN 0.035 nan 8.240 nan 0.000 0.746 50 D N 2.123 122.126 120.400 -0.661 0.000 2.116 50 D HA -0.174 4.467 4.640 0.002 0.000 0.193 50 D C 0.701 176.677 176.300 -0.540 0.000 0.998 50 D CA 1.593 55.144 54.000 -0.748 0.000 0.836 50 D CB 0.011 39.956 40.800 -1.426 0.000 0.951 50 D HN 0.838 nan 8.370 nan 0.000 0.449 51 Y N -1.729 118.628 120.300 0.095 0.000 2.531 51 Y HA 0.246 4.797 4.550 0.002 0.000 0.249 51 Y C -0.222 176.048 175.900 0.616 0.000 1.168 51 Y CA -0.793 57.517 58.100 0.349 0.000 1.226 51 Y CB -0.711 37.972 38.460 0.372 0.000 1.177 51 Y HN -0.000 nan 8.280 nan 0.000 0.527 52 W N 0.669 122.011 121.300 0.069 0.000 2.538 52 W HA 0.697 5.359 4.660 0.002 0.000 0.322 52 W C -1.291 175.192 176.519 -0.061 0.000 1.028 52 W CA -1.096 56.267 57.345 0.030 0.000 1.228 52 W CB 0.630 30.112 29.460 0.037 0.000 1.356 52 W HN -0.217 nan 8.180 nan 0.000 0.452 53 N N 3.083 121.810 118.700 0.044 0.000 2.225 53 N HA 0.529 5.270 4.740 0.002 0.000 0.298 53 N C -1.184 174.115 175.510 -0.352 0.000 1.076 53 N CA -0.762 52.129 53.050 -0.265 0.000 0.792 53 N CB 2.492 40.700 38.487 -0.465 0.000 1.498 53 N HN 0.362 nan 8.380 nan 0.000 0.474 54 I N 2.020 122.342 120.570 -0.412 0.000 2.359 54 I HA 0.400 4.571 4.170 0.002 0.000 0.294 54 I C -0.817 174.986 176.117 -0.523 0.000 0.987 54 I CA -0.487 60.636 61.300 -0.295 0.000 1.225 54 I CB 0.645 38.572 38.000 -0.121 0.000 1.366 54 I HN 0.318 nan 8.210 nan 0.000 0.466 55 F N 2.980 122.893 119.950 -0.062 0.000 2.492 55 F HA 0.709 5.236 4.527 0.001 0.000 0.327 55 F C 0.715 176.497 175.800 -0.030 0.000 1.079 55 F CA -0.597 57.351 58.000 -0.087 0.000 0.967 55 F CB 2.068 40.992 39.000 -0.126 0.000 1.169 55 F HN 0.367 nan 8.300 nan 0.000 0.472 56 G N 0.573 109.479 108.800 0.177 0.000 2.662 56 G HA2 0.640 4.601 3.960 0.002 0.000 0.302 56 G HA3 0.640 4.601 3.960 0.002 0.000 0.302 56 G C -1.723 173.311 174.900 0.223 0.000 1.389 56 G CA -0.942 44.273 45.100 0.191 0.000 0.998 56 G HN 0.852 nan 8.290 nan 0.000 0.502 57 A N 1.278 124.201 122.820 0.171 0.000 2.328 57 A HA 0.777 5.098 4.320 0.002 0.000 0.284 57 A C -1.124 176.587 177.584 0.211 0.000 1.160 57 A CA -0.352 51.781 52.037 0.160 0.000 0.818 57 A CB 0.305 19.345 19.000 0.067 0.000 1.087 57 A HN 0.571 nan 8.150 nan 0.000 0.504 58 F N 1.462 121.409 119.950 -0.006 0.000 2.477 58 F HA 0.326 4.855 4.527 0.003 0.000 0.335 58 F C 0.177 175.979 175.800 0.002 0.000 1.130 58 F CA -0.338 57.661 58.000 -0.002 0.000 0.948 58 F CB 2.002 41.000 39.000 -0.004 0.000 1.154 58 F HN 0.512 nan 8.300 nan 0.000 0.439 59 E N 3.507 123.730 120.200 0.038 0.000 2.113 59 E HA 0.427 4.778 4.350 0.002 0.000 0.273 59 E C 0.464 177.088 176.600 0.041 0.000 0.924 59 E CA 0.538 56.963 56.400 0.042 0.000 0.764 59 E CB 0.948 30.648 29.700 -0.001 0.000 1.104 59 E HN 0.910 nan 8.360 nan 0.000 0.406 60 D N 2.147 122.601 120.400 0.089 0.000 3.254 60 D HA -0.352 4.289 4.640 0.002 0.000 0.216 60 D C 0.879 177.298 176.300 0.199 0.000 1.556 60 D CA 1.519 55.581 54.000 0.103 0.000 1.105 60 D CB -1.214 39.616 40.800 0.050 0.000 0.682 60 D HN 0.573 nan 8.370 nan 0.000 0.810 61 D N -0.225 120.268 120.400 0.155 0.000 2.390 61 D HA 0.457 5.098 4.640 0.002 0.000 0.235 61 D C 1.073 177.401 176.300 0.047 0.000 1.040 61 D CA 2.435 56.577 54.000 0.237 0.000 0.923 61 D CB -0.906 39.976 40.800 0.138 0.000 0.886 61 D HN 1.422 nan 8.370 nan 0.000 0.532 62 E N 0.018 120.102 120.200 -0.193 0.000 2.109 62 E HA 0.583 4.934 4.350 0.002 0.000 0.278 62 E C -0.159 175.896 176.600 -0.908 0.000 0.954 62 E CA -0.758 55.383 56.400 -0.431 0.000 0.779 62 E CB 1.027 30.602 29.700 -0.208 0.000 1.093 62 E HN 0.499 nan 8.360 nan 0.000 0.401 63 L N 3.662 124.210 121.223 -1.124 0.000 2.418 63 L HA 0.309 4.650 4.340 0.002 0.000 0.274 63 L C 0.754 177.399 176.870 -0.375 0.000 1.135 63 L CA 0.478 54.783 54.840 -0.893 0.000 0.870 63 L CB 1.376 43.121 42.059 -0.524 0.000 1.154 63 L HN 0.445 nan 8.230 nan 0.000 0.462 64 V N 4.825 124.593 119.914 -0.243 0.000 3.432 64 V HA 0.659 4.780 4.120 0.002 0.000 0.298 64 V C 0.389 176.447 176.094 -0.061 0.000 1.464 64 V CA 0.671 62.895 62.300 -0.127 0.000 1.046 64 V CB 0.351 32.111 31.823 -0.105 0.000 0.887 64 V HN 0.946 nan 8.190 nan 0.000 0.441 65 A N -0.867 121.930 122.820 -0.037 0.000 2.587 65 A HA 0.824 5.145 4.320 0.002 0.000 0.293 65 A C -0.574 177.035 177.584 0.042 0.000 1.087 65 A CA 0.012 52.052 52.037 0.005 0.000 0.692 65 A CB 2.103 21.103 19.000 -0.000 0.000 1.291 65 A HN 0.128 nan 8.150 nan 0.000 0.407 66 T N -0.942 113.646 114.554 0.056 0.000 2.889 66 T HA 0.596 4.947 4.350 0.002 0.000 0.315 66 T C -1.863 172.857 174.700 0.033 0.000 1.291 66 T CA -0.046 62.098 62.100 0.073 0.000 1.028 66 T CB 1.314 70.249 68.868 0.111 0.000 1.235 66 T HN 2.016 nan 8.240 nan 0.000 0.491 67 C N 3.242 122.576 119.300 0.058 0.000 2.989 67 C HA 0.663 5.124 4.460 0.002 0.000 0.397 67 C C -0.574 174.472 174.990 0.093 0.000 1.022 67 C CA -0.279 58.767 59.018 0.046 0.000 1.232 67 C CB 0.596 28.398 27.740 0.104 0.000 1.638 67 C HN 0.996 nan 8.230 nan 0.000 0.534 68 T N 5.464 120.032 114.554 0.023 0.000 2.799 68 T HA 0.526 4.877 4.350 0.002 0.000 0.286 68 T C -0.545 174.223 174.700 0.112 0.000 0.973 68 T CA -0.202 61.929 62.100 0.052 0.000 1.035 68 T CB 1.188 70.064 68.868 0.015 0.000 0.932 68 T HN 0.600 nan 8.240 nan 0.000 0.469 69 L N 4.019 125.360 121.223 0.197 0.000 2.276 69 L HA 0.502 4.843 4.340 0.002 0.000 0.286 69 L C -0.070 176.950 176.870 0.249 0.000 1.024 69 L CA -0.362 54.628 54.840 0.250 0.000 0.826 69 L CB 0.728 43.030 42.059 0.406 0.000 1.211 69 L HN 0.486 nan 8.230 nan 0.000 0.422 70 K N 5.082 125.598 120.400 0.193 0.000 2.347 70 K HA 0.312 4.633 4.320 0.002 0.000 0.262 70 K C -0.242 176.451 176.600 0.155 0.000 1.052 70 K CA -0.483 55.914 56.287 0.182 0.000 0.946 70 K CB 0.785 33.287 32.500 0.004 0.000 1.220 70 K HN 0.766 nan 8.250 nan 0.000 0.450 74 Y N 0.007 120.286 120.300 -0.036 0.000 2.419 74 Y HA 0.510 5.061 4.550 0.002 0.000 0.328 74 Y C 1.237 177.132 175.900 -0.009 0.000 1.162 74 Y CA -1.110 56.981 58.100 -0.016 0.000 1.174 74 Y CB 1.091 39.539 38.460 -0.021 0.000 1.228 74 Y HN -0.110 nan 8.280 nan 0.000 0.473 75 V N 2.204 122.213 119.914 0.157 0.000 2.644 75 V HA 0.177 4.298 4.120 0.002 0.000 0.305 75 V C 1.171 177.320 176.094 0.091 0.000 1.053 75 V CA 1.463 63.815 62.300 0.087 0.000 1.186 75 V CB -0.117 31.744 31.823 0.063 0.000 0.895 75 V HN 1.144 nan 8.190 nan 0.000 0.490 76 G N 3.455 112.296 108.800 0.068 0.000 2.205 76 G HA2 -0.229 3.732 3.960 0.002 0.000 0.261 76 G HA3 -0.229 3.732 3.960 0.002 0.000 0.261 76 G C 0.595 175.591 174.900 0.160 0.000 0.980 76 G CA 0.548 45.684 45.100 0.060 0.000 0.632 76 G HN 0.578 nan 8.290 nan 0.000 0.533 77 K N -0.392 120.130 120.400 0.204 0.000 2.552 77 K HA 0.473 4.794 4.320 0.002 0.000 0.288 77 K C 2.126 178.872 176.600 0.243 0.000 0.976 77 K CA 0.295 56.739 56.287 0.262 0.000 1.407 77 K CB -0.898 31.726 32.500 0.206 0.000 1.832 77 K HN 1.292 nan 8.250 nan 0.000 0.806 78 C N 1.520 120.874 119.300 0.090 0.000 4.145 78 C HA -0.139 4.322 4.460 0.002 0.000 0.291 78 C C 1.420 176.467 174.990 0.095 0.000 1.499 78 C CA 1.223 60.258 59.018 0.027 0.000 2.043 78 C CB -3.096 24.598 27.740 -0.077 0.000 1.306 78 C HN 0.869 nan 8.230 nan 0.000 0.794 79 H N -0.029 119.052 119.070 0.018 0.000 2.539 79 H HA 0.457 5.014 4.556 0.002 0.000 0.269 79 H C 0.655 176.011 175.328 0.048 0.000 0.980 79 H CA 0.622 56.685 56.048 0.024 0.000 1.152 79 H CB -0.108 29.663 29.762 0.014 0.000 1.407 79 H HN 0.744 nan 8.280 nan 0.000 0.564 80 K N 0.311 120.561 120.400 -0.251 0.000 2.378 80 K HA 0.813 5.134 4.320 0.002 0.000 0.244 80 K C -1.091 175.503 176.600 -0.009 0.000 1.039 80 K CA -0.736 55.449 56.287 -0.170 0.000 0.863 80 K CB 2.734 35.064 32.500 -0.282 0.000 1.326 80 K HN 0.199 nan 8.250 nan 0.000 0.460 81 A N 0.659 123.512 122.820 0.055 0.000 2.597 81 A HA 0.620 4.941 4.320 0.002 0.000 0.292 81 A C -1.959 175.700 177.584 0.126 0.000 1.057 81 A CA -0.731 51.370 52.037 0.108 0.000 0.674 81 A CB 0.848 19.945 19.000 0.162 0.000 1.278 81 A HN 0.719 nan 8.150 nan 0.000 0.416 82 I N -0.013 120.621 120.570 0.107 0.000 2.498 82 I HA 0.709 4.880 4.170 0.002 0.000 0.290 82 I C -1.260 174.865 176.117 0.013 0.000 1.032 82 I CA -0.601 60.744 61.300 0.075 0.000 1.073 82 I CB 1.441 39.496 38.000 0.092 0.000 1.251 82 I HN 0.553 nan 8.210 nan 0.000 0.426 83 L N 6.621 127.816 121.223 -0.047 0.000 2.360 83 L HA 0.756 5.097 4.340 0.002 0.000 0.276 83 L C 0.569 177.291 176.870 -0.247 0.000 1.121 83 L CA 0.336 55.109 54.840 -0.112 0.000 0.845 83 L CB 0.552 42.502 42.059 -0.180 0.000 1.143 83 L HN 0.930 nan 8.230 nan 0.000 0.452 84 E N 1.988 122.052 120.200 -0.227 0.000 2.412 84 E HA 0.401 4.752 4.350 0.002 0.000 0.279 84 E C -0.253 176.113 176.600 -0.389 0.000 0.984 84 E CA -0.810 55.371 56.400 -0.364 0.000 0.788 84 E CB 1.213 30.720 29.700 -0.321 0.000 1.277 84 E HN 0.613 nan 8.360 nan 0.000 0.455 85 N N 0.546 118.862 118.700 -0.640 0.000 2.783 85 N HA -0.163 4.578 4.740 0.002 0.000 0.247 85 N C -0.368 174.671 175.510 -0.785 0.000 1.089 85 N CA 1.073 53.609 53.050 -0.857 0.000 0.690 85 N CB -1.391 36.777 38.487 -0.532 0.000 0.991 85 N HN 0.783 nan 8.380 nan 0.000 0.552 86 N N 0.623 118.923 118.700 -0.667 0.000 2.498 86 N HA 0.046 4.787 4.740 0.002 0.000 0.277 86 N C -0.879 174.296 175.510 -0.558 0.000 1.208 86 N CA -0.038 52.773 53.050 -0.399 0.000 1.029 86 N CB -0.033 38.378 38.487 -0.128 0.000 1.403 86 N HN 0.038 nan 8.380 nan 0.000 0.500 87 F N 1.960 121.794 119.950 -0.193 0.000 2.408 87 F HA 0.315 4.843 4.527 0.001 0.000 0.344 87 F C 0.401 176.132 175.800 -0.114 0.000 1.112 87 F CA -0.791 57.090 58.000 -0.198 0.000 1.096 87 F CB 1.452 40.378 39.000 -0.123 0.000 1.129 87 F HN 0.005 nan 8.300 nan 0.000 0.486 88 V N 0.166 120.156 119.914 0.126 0.000 2.668 88 V HA 0.709 4.830 4.120 0.002 0.000 0.304 88 V C 0.072 176.207 176.094 0.070 0.000 1.071 88 V CA -1.114 61.218 62.300 0.052 0.000 0.894 88 V CB 0.378 32.179 31.823 -0.036 0.000 1.008 88 V HN 0.794 nan 8.190 nan 0.000 0.425 89 K N 3.789 124.206 120.400 0.027 0.000 1.993 89 K HA -0.011 4.310 4.320 0.002 0.000 0.222 89 K C 0.640 177.241 176.600 0.002 0.000 1.021 89 K CA 1.832 58.126 56.287 0.011 0.000 1.023 89 K CB -1.104 31.386 32.500 -0.016 0.000 0.799 89 K HN 0.932 nan 8.250 nan 0.000 0.444 90 N N 1.711 120.401 118.700 -0.016 0.000 2.429 90 N HA 0.098 4.839 4.740 0.002 0.000 0.271 90 N C -0.877 174.615 175.510 -0.030 0.000 1.272 90 N CA 0.099 53.136 53.050 -0.021 0.000 0.921 90 N CB -0.216 38.256 38.487 -0.025 0.000 1.128 90 N HN 0.504 nan 8.380 nan 0.000 0.481 91 N N 2.041 120.724 118.700 -0.029 0.000 2.360 91 N HA -0.095 4.646 4.740 0.002 0.000 0.292 91 N C -0.879 174.585 175.510 -0.077 0.000 1.330 91 N CA 0.297 53.318 53.050 -0.048 0.000 1.009 91 N CB 0.105 38.567 38.487 -0.041 0.000 1.419 91 N HN 0.549 nan 8.380 nan 0.000 0.487 92 D N 2.218 122.554 120.400 -0.107 0.000 2.453 92 D HA 0.018 4.659 4.640 0.002 0.000 0.238 92 D C 0.631 176.816 176.300 -0.192 0.000 1.088 92 D CA -0.502 53.435 54.000 -0.106 0.000 0.854 92 D CB 0.929 41.687 40.800 -0.071 0.000 1.076 92 D HN 0.627 nan 8.370 nan 0.000 0.533 93 E N 3.610 123.709 120.200 -0.169 0.000 2.435 93 E HA -0.013 4.338 4.350 0.002 0.000 0.195 93 E C 1.264 177.884 176.600 0.033 0.000 1.029 93 E CA -0.028 56.260 56.400 -0.185 0.000 0.865 93 E CB 0.235 29.936 29.700 0.001 0.000 0.833 93 E HN 0.479 nan 8.360 nan 0.000 0.510 94 I N 0.965 121.537 120.570 0.003 0.000 2.034 94 I HA -0.283 3.888 4.170 0.002 0.000 0.228 94 I C 2.389 178.527 176.117 0.036 0.000 1.041 94 I CA 1.144 62.462 61.300 0.029 0.000 1.321 94 I CB -0.452 37.555 38.000 0.011 0.000 1.062 94 I HN 0.081 nan 8.210 nan 0.000 0.389 95 V N 1.161 121.081 119.914 0.009 0.000 2.392 95 V HA -0.298 3.823 4.120 0.002 0.000 0.249 95 V C 2.113 178.225 176.094 0.031 0.000 1.059 95 V CA 2.156 64.468 62.300 0.019 0.000 1.051 95 V CB -0.739 31.088 31.823 0.007 0.000 0.658 95 V HN 0.482 nan 8.190 nan 0.000 0.455 96 N N -0.379 118.316 118.700 -0.008 0.000 2.573 96 N HA -0.169 4.572 4.740 0.002 0.000 0.187 96 N C 1.937 177.585 175.510 0.231 0.000 1.107 96 N CA 0.886 53.936 53.050 0.001 0.000 0.918 96 N CB -0.017 38.339 38.487 -0.219 0.000 0.966 96 N HN 0.551 nan 8.380 nan 0.000 0.448 97 R N 1.117 121.779 120.500 0.270 0.000 2.056 97 R HA -0.110 4.231 4.340 0.002 0.000 0.227 97 R C 1.561 177.908 176.300 0.077 0.000 1.149 97 R CA 1.485 57.699 56.100 0.190 0.000 0.937 97 R CB -0.061 30.315 30.300 0.126 0.000 0.835 97 R HN -0.020 nan 8.270 nan 0.000 0.430 98 E N 1.053 121.295 120.200 0.070 0.000 2.114 98 E HA -0.247 4.104 4.350 0.002 0.000 0.199 98 E C 1.883 178.526 176.600 0.072 0.000 1.008 98 E CA 1.535 57.972 56.400 0.062 0.000 0.810 98 E CB -0.358 29.379 29.700 0.062 0.000 0.739 98 E HN 0.351 nan 8.360 nan 0.000 0.456 99 L N -0.091 121.174 121.223 0.069 0.000 1.989 99 L HA -0.207 4.134 4.340 0.002 0.000 0.211 99 L C 2.146 179.047 176.870 0.052 0.000 1.071 99 L CA 1.383 56.259 54.840 0.061 0.000 0.749 99 L CB -0.161 41.935 42.059 0.062 0.000 0.890 99 L HN 0.194 nan 8.230 nan 0.000 0.431 100 I N -0.146 120.455 120.570 0.052 0.000 2.493 100 I HA -0.285 3.886 4.170 0.002 0.000 0.254 100 I C 1.963 178.088 176.117 0.013 0.000 1.160 100 I CA 1.194 62.516 61.300 0.037 0.000 1.445 100 I CB -0.359 37.643 38.000 0.004 0.000 1.086 100 I HN 0.355 nan 8.210 nan 0.000 0.433 101 N N -0.283 118.425 118.700 0.013 0.000 2.018 101 N HA -0.287 4.454 4.740 0.002 0.000 0.196 101 N C 2.035 177.560 175.510 0.025 0.000 1.043 101 N CA 1.368 54.428 53.050 0.016 0.000 0.856 101 N CB -0.341 38.161 38.487 0.025 0.000 1.042 101 N HN 0.366 nan 8.380 nan 0.000 0.423 102 H N 1.405 120.439 119.070 -0.060 0.000 2.289 102 H HA -0.080 4.477 4.556 0.001 0.000 0.296 102 H C 2.091 177.300 175.328 -0.198 0.000 1.091 102 H CA 1.534 57.520 56.048 -0.103 0.000 1.274 102 H CB -0.249 29.443 29.762 -0.117 0.000 1.364 102 H HN 0.221 nan 8.280 nan 0.000 0.490 103 I N 0.339 120.838 120.570 -0.118 0.000 2.208 103 I HA -0.291 3.880 4.170 0.002 0.000 0.245 103 I C 2.673 178.790 176.117 0.001 0.000 1.097 103 I CA 1.134 62.260 61.300 -0.290 0.000 1.363 103 I CB -0.318 37.557 38.000 -0.208 0.000 1.051 103 I HN 0.200 nan 8.210 nan 0.000 0.413 104 I N 0.214 120.806 120.570 0.036 0.000 2.252 104 I HA -0.286 3.885 4.170 0.002 0.000 0.245 104 I C 2.684 178.842 176.117 0.068 0.000 1.102 104 I CA 1.151 62.501 61.300 0.084 0.000 1.385 104 I CB -0.295 37.749 38.000 0.073 0.000 1.064 104 I HN 0.266 nan 8.210 nan 0.000 0.414 105 Q N 0.596 120.403 119.800 0.013 0.000 2.046 105 Q HA -0.257 4.084 4.340 0.002 0.000 0.200 105 Q C 2.120 178.109 176.000 -0.018 0.000 0.975 105 Q CA 1.825 57.611 55.803 -0.027 0.000 0.836 105 Q CB -0.738 27.938 28.738 -0.102 0.000 0.896 105 Q HN 0.551 nan 8.270 nan 0.000 0.428 106 Y N 0.133 120.351 120.300 -0.137 0.000 2.102 106 Y HA -0.288 4.262 4.550 0.001 0.000 0.280 106 Y C 1.942 177.856 175.900 0.023 0.000 1.178 106 Y CA 2.498 60.559 58.100 -0.064 0.000 1.146 106 Y CB -0.572 37.817 38.460 -0.117 0.000 0.968 106 Y HN 0.179 nan 8.280 nan 0.000 0.504 107 A N 0.069 122.997 122.820 0.179 0.000 1.970 107 A HA -0.042 4.279 4.320 0.002 0.000 0.216 107 A C 2.280 179.882 177.584 0.030 0.000 1.170 107 A CA 1.918 54.040 52.037 0.141 0.000 0.645 107 A CB -1.116 18.028 19.000 0.240 0.000 0.816 107 A HN 0.491 nan 8.150 nan 0.000 0.447 108 K N 0.287 120.701 120.400 0.023 0.000 2.057 108 K HA -0.128 4.193 4.320 0.002 0.000 0.207 108 K C 1.796 178.374 176.600 -0.036 0.000 1.049 108 K CA 1.644 57.934 56.287 0.005 0.000 0.931 108 K CB -0.868 31.639 32.500 0.011 0.000 0.714 108 K HN 0.680 nan 8.250 nan 0.000 0.440 109 E N 0.169 120.320 120.200 -0.082 0.000 2.130 109 E HA -0.187 4.164 4.350 0.002 0.000 0.196 109 E C 2.066 178.588 176.600 -0.130 0.000 0.998 109 E CA 1.205 57.535 56.400 -0.116 0.000 0.806 109 E CB 0.128 29.728 29.700 -0.167 0.000 0.738 109 E HN 0.528 nan 8.360 nan 0.000 0.459 110 Q N -0.203 119.492 119.800 -0.176 0.000 2.444 110 Q HA 0.024 4.365 4.340 0.002 0.000 0.206 110 Q C 0.098 176.085 176.000 -0.023 0.000 0.948 110 Q CA 0.156 55.883 55.803 -0.126 0.000 0.946 110 Q CB 0.150 28.780 28.738 -0.180 0.000 1.027 110 Q HN 0.368 nan 8.270 nan 0.000 0.513 111 N N 0.088 118.782 118.700 -0.010 0.000 2.882 111 N HA -0.167 4.574 4.740 0.002 0.000 0.249 111 N C -0.703 174.839 175.510 0.054 0.000 1.079 111 N CA 0.091 53.153 53.050 0.020 0.000 0.800 111 N CB -1.367 37.130 38.487 0.017 0.000 1.124 111 N HN 0.247 nan 8.380 nan 0.000 0.557 112 I N 1.375 121.982 120.570 0.062 0.000 2.379 112 I HA 0.024 4.195 4.170 0.002 0.000 0.290 112 I C 1.519 177.683 176.117 0.078 0.000 1.063 112 I CA 0.245 61.597 61.300 0.086 0.000 1.351 112 I CB 0.912 38.981 38.000 0.115 0.000 1.410 112 I HN 0.087 nan 8.210 nan 0.000 0.505 113 E N 2.506 122.756 120.200 0.083 0.000 2.190 113 E HA -0.035 4.316 4.350 0.002 0.000 0.191 113 E C 0.529 177.154 176.600 0.043 0.000 0.978 113 E CA 0.547 56.987 56.400 0.067 0.000 0.839 113 E CB 0.445 30.210 29.700 0.108 0.000 0.787 113 E HN 0.640 nan 8.360 nan 0.000 0.473 114 T N -0.995 113.582 114.554 0.039 0.000 2.937 114 T HA 0.610 4.961 4.350 0.002 0.000 0.297 114 T C -0.511 174.245 174.700 0.095 0.000 0.991 114 T CA -0.665 61.459 62.100 0.041 0.000 0.990 114 T CB 0.840 69.715 68.868 0.012 0.000 0.991 114 T HN 0.050 nan 8.240 nan 0.000 0.440 118 A N 5.130 127.345 122.820 -1.008 0.000 2.347 118 A HA 0.825 5.146 4.320 0.002 0.000 0.287 118 A C -0.402 176.854 177.584 -0.546 0.000 1.199 118 A CA -0.063 51.345 52.037 -1.048 0.000 0.851 118 A CB -0.153 18.012 19.000 -1.391 0.000 1.118 118 A HN 1.478 nan 8.150 nan 0.000 0.525 119 I N 2.647 123.044 120.570 -0.288 0.000 2.362 119 I HA 0.412 4.583 4.170 0.002 0.000 0.289 119 I C 0.863 177.068 176.117 0.147 0.000 0.994 119 I CA 0.150 61.456 61.300 0.009 0.000 1.158 119 I CB 1.694 39.708 38.000 0.023 0.000 1.315 119 I HN 0.722 nan 8.210 nan 0.000 0.451 120 A N 4.507 127.557 122.820 0.383 0.000 2.565 120 A HA 0.188 4.509 4.320 0.002 0.000 0.237 120 A C 1.307 179.002 177.584 0.185 0.000 1.053 120 A CA 0.285 52.508 52.037 0.309 0.000 0.755 120 A CB 0.060 19.292 19.000 0.387 0.000 0.980 120 A HN 0.832 nan 8.150 nan 0.000 0.506 121 S N 2.546 118.370 115.700 0.207 0.000 2.343 121 S HA -0.205 4.266 4.470 0.002 0.000 0.219 121 S C 2.078 176.736 174.600 0.098 0.000 1.033 121 S CA 1.273 59.576 58.200 0.173 0.000 1.014 121 S CB -0.614 62.730 63.200 0.240 0.000 0.915 121 S HN 0.954 nan 8.310 nan 0.000 0.435 122 N N 2.743 121.502 118.700 0.098 0.000 2.112 122 N HA -0.246 4.495 4.740 0.002 0.000 0.200 122 N C 0.568 176.061 175.510 -0.028 0.000 1.011 122 N CA 1.560 54.635 53.050 0.042 0.000 0.891 122 N CB -1.353 37.177 38.487 0.072 0.000 1.060 122 N HN 0.461 nan 8.380 nan 0.000 0.478 123 N N 0.978 119.624 118.700 -0.091 0.000 2.399 123 N HA 0.099 4.840 4.740 0.002 0.000 0.259 123 N C 0.478 175.942 175.510 -0.076 0.000 1.160 123 N CA -0.342 52.596 53.050 -0.188 0.000 0.946 123 N CB 0.256 38.456 38.487 -0.477 0.000 1.156 123 N HN 0.333 nan 8.380 nan 0.000 0.489 124 I N 0.341 120.882 120.570 -0.048 0.000 4.070 124 I HA 0.310 4.481 4.170 0.002 0.000 0.328 124 I C 1.710 177.848 176.117 0.034 0.000 1.298 124 I CA 0.045 61.350 61.300 0.009 0.000 1.173 124 I CB -0.262 37.743 38.000 0.009 0.000 1.051 124 I HN 0.263 nan 8.210 nan 0.000 0.409 125 S N 1.642 117.349 115.700 0.012 0.000 2.356 125 S HA -0.098 4.373 4.470 0.002 0.000 0.223 125 S C 2.332 177.011 174.600 0.133 0.000 1.032 125 S CA 1.662 59.890 58.200 0.046 0.000 1.005 125 S CB -0.439 62.760 63.200 -0.001 0.000 0.867 125 S HN 0.651 nan 8.310 nan 0.000 0.449 126 A N 1.623 124.536 122.820 0.154 0.000 1.908 126 A HA -0.158 4.163 4.320 0.002 0.000 0.218 126 A C 2.050 179.832 177.584 0.330 0.000 1.181 126 A CA 1.471 53.693 52.037 0.309 0.000 0.627 126 A CB -0.448 18.736 19.000 0.307 0.000 0.818 126 A HN 0.416 nan 8.150 nan 0.000 0.445 127 K N -0.778 119.739 120.400 0.195 0.000 2.032 127 K HA -0.111 4.210 4.320 0.002 0.000 0.209 127 K C 1.927 178.633 176.600 0.175 0.000 1.048 127 K CA 1.499 57.885 56.287 0.164 0.000 0.927 127 K CB -0.599 31.966 32.500 0.109 0.000 0.712 127 K HN 0.322 nan 8.250 nan 0.000 0.441 128 V N 1.127 121.137 119.914 0.159 0.000 2.548 128 V HA -0.199 3.922 4.120 0.002 0.000 0.249 128 V C 1.916 178.108 176.094 0.163 0.000 1.055 128 V CA 1.237 63.620 62.300 0.137 0.000 1.065 128 V CB -0.412 31.474 31.823 0.104 0.000 0.681 128 V HN 0.196 nan 8.190 nan 0.000 0.462 129 F N 0.863 120.840 119.950 0.045 0.000 2.031 129 F HA -0.146 4.382 4.527 0.001 0.000 0.295 129 F C 1.913 177.648 175.800 -0.108 0.000 1.133 129 F CA 2.173 60.139 58.000 -0.057 0.000 1.188 129 F CB -0.785 38.143 39.000 -0.121 0.000 0.974 129 F HN 0.237 nan 8.300 nan 0.000 0.473 130 F N -0.204 119.621 119.950 -0.208 0.000 2.293 130 F HA -0.113 4.415 4.527 0.002 0.000 0.300 130 F C 2.909 178.677 175.800 -0.052 0.000 1.086 130 F CA 1.327 59.137 58.000 -0.316 0.000 1.375 130 F CB -1.129 37.607 39.000 -0.440 0.000 1.045 130 F HN 0.070 nan 8.300 nan 0.000 0.516 131 S N 0.116 115.918 115.700 0.170 0.000 2.359 131 S HA -0.217 4.254 4.470 0.002 0.000 0.223 131 S C 2.171 176.830 174.600 0.099 0.000 1.039 131 S CA 1.957 60.253 58.200 0.160 0.000 1.042 131 S CB -0.635 62.642 63.200 0.128 0.000 0.915 131 S HN 0.407 nan 8.310 nan 0.000 0.439 132 S N 0.180 115.889 115.700 0.016 0.000 2.607 132 S HA 0.214 4.685 4.470 0.002 0.000 0.224 132 S C 1.458 176.025 174.600 -0.056 0.000 0.969 132 S CA 0.306 58.499 58.200 -0.010 0.000 0.927 132 S CB -0.463 62.729 63.200 -0.013 0.000 0.772 132 S HN 0.590 nan 8.310 nan 0.000 0.533 133 I N 0.668 121.189 120.570 -0.082 0.000 3.035 133 I HA 0.254 4.425 4.170 0.002 0.000 0.271 133 I C 1.931 178.110 176.117 0.103 0.000 1.190 133 I CA 0.811 62.057 61.300 -0.090 0.000 1.472 133 I CB 0.218 38.066 38.000 -0.253 0.000 1.116 133 I HN 0.548 nan 8.210 nan 0.000 0.443 134 G N 0.175 109.107 108.800 0.219 0.000 2.273 134 G HA2 -0.179 3.782 3.960 0.002 0.000 0.162 134 G HA3 -0.179 3.782 3.960 0.002 0.000 0.162 134 G C 0.083 175.216 174.900 0.389 0.000 1.006 134 G CA -0.750 44.539 45.100 0.314 0.000 0.704 134 G HN 0.077 nan 8.290 nan 0.000 0.487 135 F N 2.804 122.941 119.950 0.310 0.000 2.519 135 F HA 0.396 4.924 4.527 0.001 0.000 0.375 135 F C 1.045 176.964 175.800 0.198 0.000 1.084 135 F CA 0.234 58.421 58.000 0.313 0.000 1.147 135 F CB 0.632 39.765 39.000 0.222 0.000 1.088 135 F HN -0.050 nan 8.300 nan 0.000 0.555 136 E N 2.171 122.532 120.200 0.269 0.000 2.314 136 E HA 0.089 4.440 4.350 0.002 0.000 0.262 136 E C -0.576 176.148 176.600 0.206 0.000 1.093 136 E CA -0.665 55.846 56.400 0.185 0.000 0.908 136 E CB 0.938 30.696 29.700 0.095 0.000 1.091 136 E HN 0.378 nan 8.360 nan 0.000 0.425 137 N N 1.285 120.081 118.700 0.161 0.000 2.419 137 N HA 0.095 4.836 4.740 0.002 0.000 0.264 137 N C 0.242 175.847 175.510 0.157 0.000 1.031 137 N CA -0.053 53.097 53.050 0.167 0.000 0.951 137 N CB 0.600 39.172 38.487 0.141 0.000 1.101 137 N HN 0.296 nan 8.380 nan 0.000 0.488 138 L N 3.594 124.933 121.223 0.193 0.000 2.433 138 L HA 0.680 5.021 4.340 0.002 0.000 0.200 138 L C -0.121 176.847 176.870 0.164 0.000 1.059 138 L CA 0.700 55.639 54.840 0.166 0.000 0.835 138 L CB -0.151 42.011 42.059 0.172 0.000 1.076 138 L HN 0.533 nan 8.230 nan 0.000 0.481 139 A N -1.323 121.640 122.820 0.237 0.000 2.604 139 A HA 0.499 4.820 4.320 0.002 0.000 0.295 139 A C -1.820 175.976 177.584 0.353 0.000 1.067 139 A CA -0.423 51.752 52.037 0.231 0.000 0.683 139 A CB 0.427 19.497 19.000 0.117 0.000 1.281 139 A HN 0.078 nan 8.150 nan 0.000 0.407 140 F N 0.939 120.982 119.950 0.154 0.000 2.422 140 F HA 0.688 5.216 4.527 0.002 0.000 0.333 140 F C 0.132 176.037 175.800 0.175 0.000 1.095 140 F CA -0.488 57.608 58.000 0.160 0.000 1.038 140 F CB 1.385 40.447 39.000 0.104 0.000 1.156 140 F HN 0.606 nan 8.300 nan 0.000 0.483 141 E N 5.236 125.046 120.200 -0.650 0.000 2.279 141 E HA 0.168 4.519 4.350 0.002 0.000 0.252 141 E C -1.259 174.938 176.600 -0.671 0.000 0.894 141 E CA -0.930 55.180 56.400 -0.482 0.000 0.785 141 E CB 1.195 30.915 29.700 0.033 0.000 1.237 141 E HN 0.584 nan 8.360 nan 0.000 0.418 142 K N 2.794 122.807 120.400 -0.645 0.000 2.416 142 K HA 0.052 4.373 4.320 0.002 0.000 0.283 142 K C -0.060 176.451 176.600 -0.149 0.000 1.037 142 K CA 0.677 56.760 56.287 -0.340 0.000 0.995 142 K CB -0.006 32.393 32.500 -0.168 0.000 0.938 142 K HN 0.624 nan 8.250 nan 0.000 0.475 143 N N 2.356 121.026 118.700 -0.051 0.000 2.776 143 N HA -0.286 4.455 4.740 0.002 0.000 0.249 143 N C 0.525 176.107 175.510 0.120 0.000 1.111 143 N CA 0.190 53.270 53.050 0.051 0.000 0.711 143 N CB -0.878 37.535 38.487 -0.123 0.000 1.065 143 N HN 0.674 nan 8.380 nan 0.000 0.556 144 A N -0.222 122.654 122.820 0.094 0.000 1.971 144 A HA -0.147 4.174 4.320 0.002 0.000 0.222 144 A C 1.043 178.723 177.584 0.160 0.000 1.182 144 A CA 2.009 54.120 52.037 0.124 0.000 0.649 144 A CB 0.038 19.106 19.000 0.113 0.000 0.818 144 A HN 0.434 nan 8.150 nan 0.000 0.458 145 S N -2.243 113.591 115.700 0.223 0.000 2.588 145 S HA 0.632 5.103 4.470 0.002 0.000 0.275 145 S C -0.693 174.102 174.600 0.325 0.000 1.130 145 S CA -0.830 57.509 58.200 0.231 0.000 0.855 145 S CB 1.990 65.294 63.200 0.173 0.000 1.116 145 S HN 0.398 nan 8.310 nan 0.000 0.472 146 K N 1.595 122.135 120.400 0.234 0.000 2.668 146 K HA 0.504 4.825 4.320 0.002 0.000 0.246 146 K C -2.000 174.671 176.600 0.118 0.000 0.976 146 K CA -0.431 55.930 56.287 0.123 0.000 0.902 146 K CB 0.648 33.119 32.500 -0.048 0.000 1.172 146 K HN 0.573 nan 8.250 nan 0.000 0.452 147 I N 4.123 124.830 120.570 0.229 0.000 2.321 147 I HA 0.332 4.503 4.170 0.002 0.000 0.291 147 I C 1.040 177.208 176.117 0.085 0.000 0.998 147 I CA 0.719 62.133 61.300 0.190 0.000 1.227 147 I CB 1.561 39.740 38.000 0.299 0.000 1.368 147 I HN 0.991 nan 8.210 nan 0.000 0.466 148 G N 5.628 114.444 108.800 0.025 0.000 2.677 148 G HA2 -0.386 3.575 3.960 0.002 0.000 0.321 148 G HA3 -0.386 3.575 3.960 0.002 0.000 0.321 148 G C 0.605 175.450 174.900 -0.093 0.000 1.181 148 G CA 0.813 45.903 45.100 -0.017 0.000 0.965 148 G HN 0.653 nan 8.290 nan 0.000 0.548 149 N N 1.375 120.002 118.700 -0.122 0.000 2.351 149 N HA 0.351 5.092 4.740 0.002 0.000 0.254 149 N C -0.428 174.892 175.510 -0.317 0.000 1.241 149 N CA 0.050 52.966 53.050 -0.223 0.000 0.883 149 N CB 1.097 39.511 38.487 -0.122 0.000 1.202 149 N HN 0.483 nan 8.380 nan 0.000 0.512 150 E N 1.095 121.118 120.200 -0.297 0.000 2.063 150 E HA 0.140 4.491 4.350 0.002 0.000 0.265 150 E C -1.110 175.194 176.600 -0.492 0.000 0.919 150 E CA -0.642 55.531 56.400 -0.379 0.000 0.756 150 E CB 0.474 29.960 29.700 -0.357 0.000 1.120 150 E HN 0.167 nan 8.360 nan 0.000 0.414 151 Y N 3.783 123.925 120.300 -0.264 0.000 2.486 151 Y HA 0.162 4.713 4.550 0.002 0.000 0.348 151 Y C -0.180 175.573 175.900 -0.245 0.000 1.000 151 Y CA -0.111 57.906 58.100 -0.139 0.000 1.253 151 Y CB 0.095 38.523 38.460 -0.053 0.000 1.140 151 Y HN 0.383 nan 8.280 nan 0.000 0.526 152 F N 2.069 122.141 119.950 0.203 0.000 2.378 152 F HA 0.379 4.907 4.527 0.002 0.000 0.325 152 F C 0.363 176.255 175.800 0.153 0.000 1.097 152 F CA -0.763 57.339 58.000 0.171 0.000 1.079 152 F CB 0.836 39.944 39.000 0.180 0.000 1.240 152 F HN 0.366 nan 8.300 nan 0.000 0.519 153 D N 0.016 120.613 120.400 0.328 0.000 2.340 153 D HA 0.537 5.178 4.640 0.002 0.000 0.240 153 D C -0.484 175.928 176.300 0.185 0.000 1.001 153 D CA -0.252 53.859 54.000 0.184 0.000 0.888 153 D CB 1.846 42.765 40.800 0.198 0.000 1.310 153 D HN 0.652 nan 8.370 nan 0.000 0.474 154 E N 0.828 121.069 120.200 0.069 0.000 2.256 154 E HA 0.401 4.752 4.350 0.002 0.000 0.267 154 E C -0.814 175.849 176.600 0.104 0.000 0.892 154 E CA -0.964 55.459 56.400 0.038 0.000 0.775 154 E CB 1.457 31.074 29.700 -0.139 0.000 1.207 154 E HN 0.300 nan 8.360 nan 0.000 0.420 155 N N 0.819 119.580 118.700 0.102 0.000 2.425 155 N HA 0.259 5.000 4.740 0.002 0.000 0.268 155 N C -1.423 174.106 175.510 0.033 0.000 0.991 155 N CA -0.350 52.812 53.050 0.186 0.000 0.931 155 N CB 1.030 39.635 38.487 0.195 0.000 1.130 155 N HN 0.614 nan 8.380 nan 0.000 0.493 156 W N 3.294 124.644 121.300 0.083 0.000 2.387 156 W HA 0.335 4.996 4.660 0.002 0.000 0.310 156 W C -0.208 176.361 176.519 0.083 0.000 1.181 156 W CA -0.355 57.020 57.345 0.050 0.000 1.333 156 W CB 0.372 29.852 29.460 0.034 0.000 1.286 156 W HN 0.249 nan 8.180 nan 0.000 0.455 157 L N 6.182 127.539 121.223 0.224 0.000 2.331 157 L HA 0.560 4.901 4.340 0.002 0.000 0.275 157 L C 0.292 177.415 176.870 0.421 0.000 1.022 157 L CA -0.994 54.017 54.840 0.285 0.000 0.812 157 L CB 1.128 43.322 42.059 0.225 0.000 1.257 157 L HN 0.270 nan 8.230 nan 0.000 0.435 158 I N 0.041 120.863 120.570 0.420 0.000 3.145 158 I HA 0.561 4.732 4.170 0.002 0.000 0.313 158 I C -2.054 174.127 176.117 0.107 0.000 1.122 158 I CA -0.816 60.680 61.300 0.327 0.000 0.987 158 I CB 2.330 40.439 38.000 0.182 0.000 1.236 158 I HN 0.615 nan 8.210 nan 0.000 0.453 159 Y N 2.139 122.267 120.300 -0.288 0.000 2.323 159 Y HA 0.463 5.013 4.550 0.002 0.000 0.322 159 Y C -0.654 175.096 175.900 -0.249 0.000 1.133 159 Y CA -0.318 57.449 58.100 -0.554 0.000 1.093 159 Y CB 1.631 39.283 38.460 -1.347 0.000 1.203 159 Y HN 0.777 nan 8.280 nan 0.000 0.427 160 S N 2.016 117.450 115.700 -0.443 0.000 2.525 160 S HA 0.286 4.757 4.470 0.002 0.000 0.278 160 S C 0.925 175.311 174.600 -0.357 0.000 1.234 160 S CA 0.206 58.240 58.200 -0.277 0.000 1.058 160 S CB 0.701 63.776 63.200 -0.208 0.000 0.983 160 S HN 0.802 nan 8.310 nan 0.000 0.495 161 T N 1.148 115.618 114.554 -0.139 0.000 3.107 161 T HA 0.164 4.515 4.350 0.002 0.000 0.249 161 T C 0.833 175.489 174.700 -0.073 0.000 1.096 161 T CA -0.129 61.928 62.100 -0.073 0.000 1.012 161 T CB -0.306 68.581 68.868 0.032 0.000 0.977 161 T HN 0.511 nan 8.240 nan 0.000 0.527 162 T N 0.000 114.499 114.554 -0.091 0.000 3.816 162 T HA 0.000 4.351 4.350 0.002 0.000 0.228 162 T CA 0.000 62.057 62.100 -0.072 0.000 1.349 162 T CB 0.000 68.831 68.868 -0.061 0.000 0.612 162 T HN 0.000 nan 8.240 nan 0.000 0.658