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 3hx2_1_T DATA FIRST_RESID 2 DATA SEQUENCE SSQIRQNYST DVEAAVNSLV NLYLQASYTY LSLGFYFDRD DVALEGVSHF DATA SEQUENCE FRELAEEKRE GYERLLKMQN QRGGRALFQD IKKPAEDEWG KTPDAMKAAM DATA SEQUENCE ALEKKLNQAL LDLHALGSAR TDPHLCDFLE THFLDEEVKL IKKMGDHLTN DATA SEQUENCE LHRLGGPE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 0.000 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 3 S N 1.010 116.713 115.700 0.005 0.000 2.528 3 S HA 0.197 4.666 4.470 -0.001 0.000 0.277 3 S C 1.133 175.734 174.600 0.000 0.000 1.297 3 S CA 0.222 58.424 58.200 0.003 0.000 1.052 3 S CB 0.660 63.864 63.200 0.006 0.000 0.917 3 S HN 0.735 nan 8.310 nan 0.000 0.492 4 Q N 4.143 123.941 119.800 -0.003 0.000 2.297 4 Q HA -0.146 4.193 4.340 -0.001 0.000 0.208 4 Q C 1.261 177.258 176.000 -0.005 0.000 0.981 4 Q CA 1.918 57.719 55.803 -0.003 0.000 0.876 4 Q CB -0.236 28.500 28.738 -0.004 0.000 0.921 4 Q HN 0.947 nan 8.270 nan 0.000 0.446 5 I N -2.962 117.601 120.570 -0.010 0.000 4.082 5 I HA 0.305 4.474 4.170 -0.001 0.000 0.337 5 I C 0.575 176.679 176.117 -0.021 0.000 1.352 5 I CA -0.712 60.578 61.300 -0.017 0.000 1.097 5 I CB 0.146 38.129 38.000 -0.027 0.000 1.048 5 I HN -0.106 nan 8.210 nan 0.000 0.393 6 R N 2.758 123.253 120.500 -0.009 0.000 2.623 6 R HA 0.192 4.531 4.340 -0.001 0.000 0.271 6 R C -0.496 175.811 176.300 0.013 0.000 1.043 6 R CA 0.519 56.624 56.100 0.007 0.000 1.083 6 R CB 0.460 30.783 30.300 0.039 0.000 0.974 6 R HN 0.540 nan 8.270 nan 0.000 0.436 7 Q N 2.877 122.690 119.800 0.021 0.000 2.429 7 Q HA 0.058 4.397 4.340 -0.001 0.000 0.247 7 Q C -1.002 175.026 176.000 0.047 0.000 0.915 7 Q CA -0.366 55.453 55.803 0.026 0.000 0.971 7 Q CB 1.082 29.827 28.738 0.012 0.000 1.468 7 Q HN 0.843 nan 8.270 nan 0.000 0.439 8 N N 1.661 120.394 118.700 0.055 0.000 2.708 8 N HA -0.269 4.471 4.740 -0.001 0.000 0.251 8 N C -1.798 173.786 175.510 0.123 0.000 1.123 8 N CA 1.120 54.209 53.050 0.065 0.000 0.739 8 N CB -0.639 37.883 38.487 0.057 0.000 1.113 8 N HN 0.542 nan 8.380 nan 0.000 0.561 9 Y N 1.329 121.598 120.300 -0.052 0.000 2.700 9 Y HA 0.415 4.964 4.550 -0.001 0.000 0.333 9 Y C 0.202 176.066 175.900 -0.059 0.000 1.036 9 Y CA -1.140 56.917 58.100 -0.071 0.000 1.287 9 Y CB -0.153 38.249 38.460 -0.096 0.000 1.132 9 Y HN 0.220 nan 8.280 nan 0.000 0.510 10 S N 1.453 117.037 115.700 -0.192 0.000 2.572 10 S HA 0.013 4.482 4.470 -0.001 0.000 0.279 10 S C 1.385 175.767 174.600 -0.364 0.000 1.341 10 S CA 0.062 58.133 58.200 -0.216 0.000 1.043 10 S CB 1.021 64.135 63.200 -0.144 0.000 0.887 10 S HN 0.756 nan 8.310 nan 0.000 0.516 11 T N -0.465 113.945 114.554 -0.241 0.000 2.881 11 T HA -0.133 4.216 4.350 -0.001 0.000 0.270 11 T C 0.889 175.456 174.700 -0.221 0.000 1.068 11 T CA 1.508 63.469 62.100 -0.232 0.000 1.131 11 T CB -0.762 68.023 68.868 -0.138 0.000 0.871 11 T HN 0.638 nan 8.240 nan 0.000 0.479 12 D N 1.168 121.460 120.400 -0.181 0.000 2.104 12 D HA -0.056 4.583 4.640 -0.001 0.000 0.194 12 D C 2.240 178.438 176.300 -0.170 0.000 0.994 12 D CA 0.930 54.845 54.000 -0.141 0.000 0.830 12 D CB -0.519 40.218 40.800 -0.105 0.000 0.959 12 D HN 0.290 nan 8.370 nan 0.000 0.452 13 V N 0.529 120.299 119.914 -0.241 0.000 2.270 13 V HA -0.220 3.899 4.120 -0.001 0.000 0.245 13 V C 2.359 178.264 176.094 -0.316 0.000 1.043 13 V CA 1.802 63.951 62.300 -0.252 0.000 1.014 13 V CB -0.494 31.170 31.823 -0.266 0.000 0.645 13 V HN 0.250 nan 8.190 nan 0.000 0.447 14 E N 0.203 120.056 120.200 -0.578 0.000 2.114 14 E HA -0.299 4.050 4.350 -0.001 0.000 0.199 14 E C 2.162 178.653 176.600 -0.182 0.000 1.008 14 E CA 1.711 57.864 56.400 -0.411 0.000 0.810 14 E CB -0.215 29.232 29.700 -0.421 0.000 0.739 14 E HN 0.580 nan 8.360 nan 0.000 0.456 15 A N 1.113 123.829 122.820 -0.174 0.000 1.855 15 A HA -0.039 4.280 4.320 -0.001 0.000 0.215 15 A C 2.425 179.960 177.584 -0.081 0.000 1.191 15 A CA 1.777 53.746 52.037 -0.112 0.000 0.613 15 A CB -0.866 18.073 19.000 -0.101 0.000 0.829 15 A HN 0.416 nan 8.150 nan 0.000 0.442 16 A N -0.762 122.011 122.820 -0.077 0.000 2.070 16 A HA 0.082 4.401 4.320 -0.001 0.000 0.220 16 A C 2.162 179.731 177.584 -0.025 0.000 1.159 16 A CA 1.643 53.655 52.037 -0.041 0.000 0.656 16 A CB -0.676 18.304 19.000 -0.035 0.000 0.800 16 A HN 0.334 nan 8.150 nan 0.000 0.453 17 V N 0.599 120.491 119.914 -0.037 0.000 2.255 17 V HA -0.216 3.903 4.120 -0.001 0.000 0.243 17 V C 2.293 178.373 176.094 -0.023 0.000 1.038 17 V CA 1.990 64.278 62.300 -0.020 0.000 1.008 17 V CB -0.818 31.007 31.823 0.002 0.000 0.645 17 V HN 0.545 nan 8.190 nan 0.000 0.449 18 N N 0.179 118.846 118.700 -0.055 0.000 2.137 18 N HA -0.188 4.551 4.740 -0.001 0.000 0.190 18 N C 2.138 177.627 175.510 -0.036 0.000 1.017 18 N CA 1.923 54.921 53.050 -0.086 0.000 0.859 18 N CB -0.445 37.963 38.487 -0.131 0.000 1.002 18 N HN 0.491 nan 8.380 nan 0.000 0.428 19 S N 0.389 116.078 115.700 -0.019 0.000 2.368 19 S HA -0.053 4.417 4.470 -0.001 0.000 0.224 19 S C 1.866 176.497 174.600 0.051 0.000 1.029 19 S CA 0.504 58.709 58.200 0.009 0.000 0.988 19 S CB -0.223 62.978 63.200 0.001 0.000 0.838 19 S HN 0.226 nan 8.310 nan 0.000 0.462 20 L N 1.718 122.978 121.223 0.061 0.000 2.141 20 L HA 0.096 4.435 4.340 -0.001 0.000 0.209 20 L C 2.269 179.268 176.870 0.216 0.000 1.094 20 L CA 1.372 56.289 54.840 0.128 0.000 0.763 20 L CB -0.642 41.464 42.059 0.079 0.000 0.908 20 L HN 0.222 nan 8.230 nan 0.000 0.437 21 V N 0.180 120.180 119.914 0.142 0.000 2.287 21 V HA -0.341 3.778 4.120 -0.001 0.000 0.248 21 V C 2.508 178.731 176.094 0.216 0.000 1.053 21 V CA 2.156 64.578 62.300 0.203 0.000 1.027 21 V CB -1.014 30.896 31.823 0.144 0.000 0.646 21 V HN 0.630 nan 8.190 nan 0.000 0.447 22 N N 0.141 118.922 118.700 0.136 0.000 2.104 22 N HA -0.190 4.550 4.740 -0.001 0.000 0.190 22 N C 1.862 177.432 175.510 0.100 0.000 1.024 22 N CA 1.572 54.679 53.050 0.095 0.000 0.853 22 N CB -0.120 38.405 38.487 0.065 0.000 1.008 22 N HN 0.380 nan 8.380 nan 0.000 0.424 23 L N 0.525 121.825 121.223 0.129 0.000 2.201 23 L HA -0.083 4.256 4.340 -0.001 0.000 0.212 23 L C 1.560 178.477 176.870 0.077 0.000 1.105 23 L CA 1.395 56.290 54.840 0.091 0.000 0.775 23 L CB -0.917 41.193 42.059 0.086 0.000 0.913 23 L HN 0.165 nan 8.230 nan 0.000 0.440 24 Y N -1.076 119.302 120.300 0.130 0.000 2.206 24 Y HA -0.084 4.465 4.550 -0.001 0.000 0.292 24 Y C 2.331 178.381 175.900 0.249 0.000 1.123 24 Y CA 1.465 59.702 58.100 0.228 0.000 1.142 24 Y CB -0.278 38.380 38.460 0.330 0.000 1.006 24 Y HN 0.063 nan 8.280 nan 0.000 0.518 25 L N -0.183 121.172 121.223 0.220 0.000 2.079 25 L HA -0.298 4.041 4.340 -0.001 0.000 0.210 25 L C 2.548 179.463 176.870 0.075 0.000 1.081 25 L CA 1.809 56.640 54.840 -0.014 0.000 0.752 25 L CB -0.585 41.316 42.059 -0.264 0.000 0.896 25 L HN 0.266 nan 8.230 nan 0.000 0.433 26 Q N -0.222 119.619 119.800 0.069 0.000 2.050 26 Q HA -0.240 4.099 4.340 -0.001 0.000 0.202 26 Q C 2.299 178.357 176.000 0.098 0.000 0.980 26 Q CA 1.874 57.729 55.803 0.087 0.000 0.840 26 Q CB -0.113 28.656 28.738 0.052 0.000 0.898 26 Q HN 0.526 nan 8.270 nan 0.000 0.424 27 A N -0.021 122.819 122.820 0.034 0.000 1.898 27 A HA -0.176 4.144 4.320 -0.001 0.000 0.216 27 A C 2.176 179.776 177.584 0.026 0.000 1.181 27 A CA 1.691 53.690 52.037 -0.063 0.000 0.620 27 A CB -0.981 17.948 19.000 -0.119 0.000 0.819 27 A HN 0.487 nan 8.150 nan 0.000 0.442 28 S N -1.755 114.078 115.700 0.222 0.000 2.359 28 S HA -0.233 4.236 4.470 -0.001 0.000 0.224 28 S C 1.950 176.730 174.600 0.299 0.000 1.035 28 S CA 1.818 60.219 58.200 0.335 0.000 1.018 28 S CB -0.588 62.867 63.200 0.425 0.000 0.876 28 S HN 0.600 nan 8.310 nan 0.000 0.448 29 Y N 2.396 122.754 120.300 0.096 0.000 2.165 29 Y HA -0.077 4.472 4.550 -0.002 0.000 0.286 29 Y C 2.698 178.626 175.900 0.047 0.000 1.155 29 Y CA 2.000 60.146 58.100 0.076 0.000 1.164 29 Y CB -1.158 37.331 38.460 0.047 0.000 0.978 29 Y HN 0.316 nan 8.280 nan 0.000 0.513 30 T N -0.477 114.068 114.554 -0.015 0.000 2.881 30 T HA -0.184 4.166 4.350 -0.001 0.000 0.270 30 T C 1.433 175.902 174.700 -0.386 0.000 1.068 30 T CA 1.485 63.465 62.100 -0.202 0.000 1.131 30 T CB -0.427 68.263 68.868 -0.297 0.000 0.871 30 T HN 0.303 nan 8.240 nan 0.000 0.479 31 Y N 0.562 120.809 120.300 -0.088 0.000 2.365 31 Y HA 0.200 4.750 4.550 -0.001 0.000 0.293 31 Y C 2.007 177.889 175.900 -0.031 0.000 1.119 31 Y CA -0.538 57.495 58.100 -0.113 0.000 1.203 31 Y CB -0.682 37.769 38.460 -0.016 0.000 1.026 31 Y HN 0.105 nan 8.280 nan 0.000 0.549 32 L N -0.774 120.562 121.223 0.187 0.000 2.083 32 L HA -0.160 4.179 4.340 -0.001 0.000 0.209 32 L C 2.431 179.445 176.870 0.240 0.000 1.083 32 L CA 1.926 56.913 54.840 0.244 0.000 0.752 32 L CB -1.191 41.024 42.059 0.261 0.000 0.899 32 L HN 0.183 nan 8.230 nan 0.000 0.433 33 S N -0.703 115.049 115.700 0.087 0.000 2.343 33 S HA -0.168 4.301 4.470 -0.001 0.000 0.212 33 S C 2.073 176.785 174.600 0.188 0.000 1.033 33 S CA 1.550 59.853 58.200 0.172 0.000 1.004 33 S CB -0.601 62.754 63.200 0.258 0.000 0.977 33 S HN 0.455 nan 8.310 nan 0.000 0.427 34 L N 1.401 122.481 121.223 -0.239 0.000 2.103 34 L HA -0.160 4.179 4.340 -0.001 0.000 0.215 34 L C 2.663 179.630 176.870 0.162 0.000 1.080 34 L CA 1.455 56.020 54.840 -0.459 0.000 0.764 34 L CB -1.157 40.116 42.059 -1.310 0.000 0.890 34 L HN 0.573 nan 8.230 nan 0.000 0.435 35 G N -0.417 108.485 108.800 0.169 0.000 2.552 35 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.216 35 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.216 35 G C 1.283 176.246 174.900 0.105 0.000 1.240 35 G CA 0.908 46.115 45.100 0.177 0.000 0.796 35 G HN 0.281 nan 8.290 nan 0.000 0.568 36 F N -0.433 119.635 119.950 0.196 0.000 2.333 36 F HA 0.027 4.553 4.527 -0.001 0.000 0.300 36 F C 2.254 178.146 175.800 0.154 0.000 1.083 36 F CA 0.968 59.063 58.000 0.158 0.000 1.395 36 F CB -0.275 38.798 39.000 0.121 0.000 1.056 36 F HN 0.261 nan 8.300 nan 0.000 0.529 37 Y N -0.541 119.885 120.300 0.209 0.000 2.242 37 Y HA -0.197 4.352 4.550 -0.001 0.000 0.291 37 Y C 1.643 177.490 175.900 -0.089 0.000 1.137 37 Y CA 1.241 59.371 58.100 0.050 0.000 1.181 37 Y CB -0.804 37.692 38.460 0.061 0.000 0.989 37 Y HN 0.008 nan 8.280 nan 0.000 0.527 38 F N 0.095 120.004 119.950 -0.068 0.000 2.661 38 F HA 0.032 4.558 4.527 -0.001 0.000 0.298 38 F C 1.863 177.609 175.800 -0.089 0.000 1.137 38 F CA 1.238 59.153 58.000 -0.142 0.000 1.454 38 F CB -0.297 38.735 39.000 0.054 0.000 1.103 38 F HN 0.129 nan 8.300 nan 0.000 0.577 39 D N -0.157 120.292 120.400 0.082 0.000 2.348 39 D HA -0.017 4.622 4.640 -0.001 0.000 0.211 39 D C 0.762 177.092 176.300 0.051 0.000 0.998 39 D CA 0.138 54.180 54.000 0.069 0.000 0.873 39 D CB 0.151 40.995 40.800 0.074 0.000 0.925 39 D HN -0.002 nan 8.370 nan 0.000 0.524 40 R N 1.097 121.591 120.500 -0.011 0.000 2.585 40 R HA -0.001 4.339 4.340 -0.001 0.000 0.275 40 R C 1.320 177.604 176.300 -0.027 0.000 1.018 40 R CA 0.608 56.693 56.100 -0.024 0.000 1.072 40 R CB 0.480 30.719 30.300 -0.102 0.000 0.953 40 R HN 0.349 nan 8.270 nan 0.000 0.419 41 D N 2.636 123.037 120.400 0.002 0.000 2.263 41 D HA -0.204 4.435 4.640 -0.001 0.000 0.208 41 D C 0.444 176.740 176.300 -0.008 0.000 0.971 41 D CA 1.126 55.128 54.000 0.004 0.000 0.867 41 D CB 0.029 40.837 40.800 0.013 0.000 0.929 41 D HN 0.645 nan 8.370 nan 0.000 0.492 42 D N 0.688 121.075 120.400 -0.022 0.000 2.339 42 D HA -0.033 4.606 4.640 -0.001 0.000 0.217 42 D C 1.727 178.001 176.300 -0.044 0.000 1.050 42 D CA -0.036 53.951 54.000 -0.021 0.000 0.856 42 D CB 0.514 41.309 40.800 -0.010 0.000 0.922 42 D HN 0.266 nan 8.370 nan 0.000 0.518 43 V N 0.522 120.386 119.914 -0.084 0.000 2.948 43 V HA 0.311 4.431 4.120 -0.001 0.000 0.234 43 V C 1.019 177.107 176.094 -0.011 0.000 1.205 43 V CA 0.326 62.561 62.300 -0.109 0.000 1.234 43 V CB -0.606 30.998 31.823 -0.363 0.000 1.020 43 V HN 0.340 nan 8.190 nan 0.000 0.491 44 A N 1.300 124.118 122.820 -0.004 0.000 1.978 44 A HA -0.190 4.129 4.320 -0.001 0.000 0.260 44 A C -0.190 177.431 177.584 0.061 0.000 1.340 44 A CA 0.953 53.009 52.037 0.032 0.000 0.740 44 A CB -1.706 17.306 19.000 0.020 0.000 1.189 44 A HN 0.529 nan 8.150 nan 0.000 0.299 45 L N 1.223 122.507 121.223 0.103 0.000 2.470 45 L HA 0.232 4.571 4.340 -0.001 0.000 0.256 45 L C 1.296 178.202 176.870 0.062 0.000 1.357 45 L CA -0.156 54.735 54.840 0.084 0.000 0.902 45 L CB 0.916 43.052 42.059 0.129 0.000 1.121 45 L HN 0.813 nan 8.230 nan 0.000 0.507 46 E N 1.515 121.736 120.200 0.035 0.000 2.147 46 E HA -0.216 4.133 4.350 -0.001 0.000 0.199 46 E C 1.861 178.474 176.600 0.022 0.000 1.005 46 E CA 1.809 58.224 56.400 0.025 0.000 0.810 46 E CB 0.305 30.005 29.700 -0.000 0.000 0.736 46 E HN 0.830 nan 8.360 nan 0.000 0.460 47 G N 0.432 109.224 108.800 -0.013 0.000 2.511 47 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.216 47 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.216 47 G C 1.634 176.492 174.900 -0.071 0.000 1.218 47 G CA 1.355 46.434 45.100 -0.036 0.000 0.788 47 G HN 0.246 nan 8.290 nan 0.000 0.560 48 V N 1.053 120.860 119.914 -0.178 0.000 2.343 48 V HA -0.195 3.924 4.120 -0.001 0.000 0.247 48 V C 3.038 179.054 176.094 -0.130 0.000 1.051 48 V CA 2.243 64.339 62.300 -0.340 0.000 1.036 48 V CB -0.728 30.674 31.823 -0.702 0.000 0.654 48 V HN 0.528 nan 8.190 nan 0.000 0.451 49 S N -0.431 115.291 115.700 0.036 0.000 2.359 49 S HA -0.350 4.119 4.470 -0.001 0.000 0.223 49 S C 2.173 176.840 174.600 0.111 0.000 1.039 49 S CA 2.168 60.475 58.200 0.177 0.000 1.042 49 S CB -0.672 62.607 63.200 0.132 0.000 0.915 49 S HN 0.790 nan 8.310 nan 0.000 0.439 50 H N -0.913 118.143 119.070 -0.023 0.000 2.387 50 H HA -0.125 4.430 4.556 -0.001 0.000 0.299 50 H C 2.082 177.377 175.328 -0.054 0.000 1.090 50 H CA 1.725 57.746 56.048 -0.044 0.000 1.332 50 H CB -0.413 29.326 29.762 -0.039 0.000 1.386 50 H HN 0.573 nan 8.280 nan 0.000 0.516 51 F N 1.006 120.758 119.950 -0.331 0.000 2.065 51 F HA -0.241 4.285 4.527 -0.002 0.000 0.298 51 F C 1.963 177.454 175.800 -0.514 0.000 1.112 51 F CA 1.737 59.427 58.000 -0.518 0.000 1.212 51 F CB -1.131 37.459 39.000 -0.684 0.000 0.975 51 F HN 0.071 nan 8.300 nan 0.000 0.476 52 F N 0.405 120.127 119.950 -0.380 0.000 2.234 52 F HA -0.100 4.427 4.527 -0.001 0.000 0.299 52 F C 2.494 178.108 175.800 -0.310 0.000 1.087 52 F CA 0.990 58.743 58.000 -0.411 0.000 1.340 52 F CB -0.444 38.510 39.000 -0.077 0.000 1.031 52 F HN -0.152 nan 8.300 nan 0.000 0.500 53 R N 0.464 120.925 120.500 -0.065 0.000 2.120 53 R HA -0.160 4.180 4.340 -0.001 0.000 0.234 53 R C 1.871 178.073 176.300 -0.163 0.000 1.123 53 R CA 1.485 57.538 56.100 -0.079 0.000 0.975 53 R CB -0.521 29.731 30.300 -0.079 0.000 0.866 53 R HN 0.432 nan 8.270 nan 0.000 0.446 54 E N 0.840 120.830 120.200 -0.350 0.000 2.028 54 E HA -0.107 4.242 4.350 -0.001 0.000 0.190 54 E C 2.117 178.513 176.600 -0.339 0.000 0.984 54 E CA 0.704 56.890 56.400 -0.355 0.000 0.800 54 E CB -0.095 29.325 29.700 -0.466 0.000 0.758 54 E HN 0.199 nan 8.360 nan 0.000 0.448 55 L N 0.765 121.655 121.223 -0.556 0.000 2.129 55 L HA -0.280 4.059 4.340 -0.001 0.000 0.212 55 L C 2.475 179.127 176.870 -0.364 0.000 1.087 55 L CA 0.998 55.425 54.840 -0.688 0.000 0.757 55 L CB -0.423 40.795 42.059 -1.402 0.000 0.896 55 L HN 0.194 nan 8.230 nan 0.000 0.434 56 A N -0.267 122.468 122.820 -0.142 0.000 1.845 56 A HA -0.273 4.046 4.320 -0.001 0.000 0.215 56 A C 2.142 179.784 177.584 0.097 0.000 1.195 56 A CA 1.920 54.036 52.037 0.133 0.000 0.616 56 A CB -0.561 18.538 19.000 0.165 0.000 0.832 56 A HN 0.341 nan 8.150 nan 0.000 0.443 57 E N -0.018 120.193 120.200 0.019 0.000 2.160 57 E HA -0.161 4.188 4.350 -0.001 0.000 0.195 57 E C 1.938 178.531 176.600 -0.013 0.000 0.991 57 E CA 1.488 57.894 56.400 0.011 0.000 0.810 57 E CB -0.179 29.513 29.700 -0.014 0.000 0.742 57 E HN 0.739 nan 8.360 nan 0.000 0.466 58 E N -0.197 119.980 120.200 -0.038 0.000 2.031 58 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 58 E C 1.876 178.522 176.600 0.077 0.000 0.994 58 E CA 0.982 57.370 56.400 -0.021 0.000 0.800 58 E CB 0.025 29.682 29.700 -0.072 0.000 0.752 58 E HN 0.061 nan 8.360 nan 0.000 0.447 59 K N 0.755 121.253 120.400 0.164 0.000 2.147 59 K HA -0.155 4.164 4.320 -0.001 0.000 0.205 59 K C 2.030 178.783 176.600 0.255 0.000 1.049 59 K CA 0.799 57.308 56.287 0.369 0.000 0.936 59 K CB -0.329 32.408 32.500 0.396 0.000 0.722 59 K HN 0.090 nan 8.250 nan 0.000 0.446 60 R N 1.625 122.154 120.500 0.049 0.000 2.073 60 R HA -0.140 4.199 4.340 -0.001 0.000 0.234 60 R C 1.909 177.856 176.300 -0.589 0.000 1.134 60 R CA 1.683 57.555 56.100 -0.380 0.000 0.952 60 R CB -0.051 30.194 30.300 -0.091 0.000 0.850 60 R HN 0.203 nan 8.270 nan 0.000 0.433 61 E N -0.951 119.116 120.200 -0.222 0.000 2.160 61 E HA -0.137 4.212 4.350 -0.001 0.000 0.195 61 E C 1.780 178.301 176.600 -0.132 0.000 0.991 61 E CA 1.146 57.445 56.400 -0.167 0.000 0.810 61 E CB -0.165 29.476 29.700 -0.097 0.000 0.742 61 E HN 0.610 nan 8.360 nan 0.000 0.466 62 G N 0.718 109.499 108.800 -0.033 0.000 2.433 62 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.216 62 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.216 62 G C 1.457 176.329 174.900 -0.047 0.000 1.186 62 G CA 1.153 46.295 45.100 0.070 0.000 0.779 62 G HN 0.440 nan 8.290 nan 0.000 0.543 63 Y N 0.476 120.811 120.300 0.058 0.000 2.352 63 Y HA 0.204 4.753 4.550 -0.001 0.000 0.292 63 Y C 2.252 178.220 175.900 0.114 0.000 1.136 63 Y CA 1.090 59.234 58.100 0.073 0.000 1.227 63 Y CB -0.513 38.068 38.460 0.202 0.000 0.991 63 Y HN 0.296 nan 8.280 nan 0.000 0.545 64 E N 0.556 120.650 120.200 -0.178 0.000 2.204 64 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 64 E C 2.170 178.809 176.600 0.065 0.000 0.989 64 E CA 0.653 57.050 56.400 -0.005 0.000 0.824 64 E CB -0.109 29.518 29.700 -0.122 0.000 0.756 64 E HN 0.522 nan 8.360 nan 0.000 0.477 65 R N 0.716 121.257 120.500 0.069 0.000 2.055 65 R HA -0.054 4.285 4.340 -0.001 0.000 0.228 65 R C 2.501 178.979 176.300 0.298 0.000 1.143 65 R CA 0.748 56.940 56.100 0.154 0.000 0.945 65 R CB -0.207 30.163 30.300 0.116 0.000 0.841 65 R HN 0.117 nan 8.270 nan 0.000 0.429 66 L N 0.914 122.326 121.223 0.315 0.000 2.089 66 L HA -0.259 4.080 4.340 -0.001 0.000 0.213 66 L C 2.391 179.302 176.870 0.069 0.000 1.079 66 L CA 1.332 56.287 54.840 0.192 0.000 0.758 66 L CB -0.413 41.681 42.059 0.058 0.000 0.891 66 L HN 0.309 nan 8.230 nan 0.000 0.433 67 L N -0.779 120.517 121.223 0.121 0.000 2.109 67 L HA -0.174 4.165 4.340 -0.001 0.000 0.207 67 L C 2.630 179.529 176.870 0.048 0.000 1.086 67 L CA 0.760 55.658 54.840 0.096 0.000 0.760 67 L CB -0.388 41.794 42.059 0.204 0.000 0.910 67 L HN 0.165 nan 8.230 nan 0.000 0.437 68 K N 0.365 120.804 120.400 0.065 0.000 2.057 68 K HA -0.184 4.136 4.320 -0.001 0.000 0.207 68 K C 2.114 178.699 176.600 -0.024 0.000 1.049 68 K CA 1.489 57.798 56.287 0.037 0.000 0.931 68 K CB -0.287 32.250 32.500 0.062 0.000 0.714 68 K HN 0.033 nan 8.250 nan 0.000 0.440 69 M N 0.586 120.149 119.600 -0.063 0.000 2.117 69 M HA -0.198 4.281 4.480 -0.001 0.000 0.262 69 M C 1.960 178.059 176.300 -0.334 0.000 1.065 69 M CA 1.834 56.963 55.300 -0.285 0.000 1.114 69 M CB -0.523 31.622 32.600 -0.758 0.000 1.361 69 M HN 0.239 nan 8.290 nan 0.000 0.408 70 Q N 1.086 120.752 119.800 -0.223 0.000 2.014 70 Q HA -0.207 4.132 4.340 -0.001 0.000 0.207 70 Q C 1.484 177.387 176.000 -0.162 0.000 0.993 70 Q CA 2.811 58.513 55.803 -0.169 0.000 0.850 70 Q CB -0.556 28.142 28.738 -0.068 0.000 0.916 70 Q HN 0.598 nan 8.270 nan 0.000 0.417 71 N N -0.355 118.285 118.700 -0.100 0.000 2.205 71 N HA -0.156 4.583 4.740 -0.001 0.000 0.186 71 N C 1.589 177.031 175.510 -0.113 0.000 1.015 71 N CA 1.413 54.417 53.050 -0.077 0.000 0.862 71 N CB -0.072 38.394 38.487 -0.034 0.000 0.986 71 N HN 0.398 nan 8.380 nan 0.000 0.429 72 Q N -0.300 119.406 119.800 -0.156 0.000 2.083 72 Q HA 0.054 4.393 4.340 -0.001 0.000 0.198 72 Q C 1.481 177.329 176.000 -0.253 0.000 0.969 72 Q CA 0.754 56.458 55.803 -0.166 0.000 0.838 72 Q CB 0.110 28.765 28.738 -0.138 0.000 0.900 72 Q HN 0.231 nan 8.270 nan 0.000 0.436 73 R N -0.728 119.508 120.500 -0.441 0.000 2.235 73 R HA -0.023 4.316 4.340 -0.001 0.000 0.213 73 R C 1.406 177.489 176.300 -0.362 0.000 1.059 73 R CA 1.051 56.777 56.100 -0.623 0.000 0.997 73 R CB -0.126 29.332 30.300 -1.404 0.000 0.884 73 R HN 0.528 nan 8.270 nan 0.000 0.462 74 G N -1.092 107.581 108.800 -0.210 0.000 2.201 74 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.212 74 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.212 74 G C 0.579 175.498 174.900 0.031 0.000 0.994 74 G CA -0.083 44.982 45.100 -0.059 0.000 0.644 74 G HN 0.642 nan 8.290 nan 0.000 0.508 75 G N -0.362 108.491 108.800 0.089 0.000 2.684 75 G HA2 0.492 4.451 3.960 -0.001 0.000 0.255 75 G HA3 0.492 4.451 3.960 -0.001 0.000 0.255 75 G C -0.093 174.833 174.900 0.044 0.000 1.219 75 G CA -0.239 44.980 45.100 0.197 0.000 0.901 75 G HN 0.358 nan 8.290 nan 0.000 0.548 76 R N -0.446 120.058 120.500 0.008 0.000 2.561 76 R HA 0.533 4.872 4.340 -0.001 0.000 0.297 76 R C -0.117 176.120 176.300 -0.104 0.000 0.969 76 R CA -0.748 55.326 56.100 -0.043 0.000 0.879 76 R CB 1.631 31.908 30.300 -0.039 0.000 1.178 76 R HN 0.653 nan 8.270 nan 0.000 0.445 77 A N 4.121 126.847 122.820 -0.157 0.000 2.409 77 A HA 0.502 4.821 4.320 -0.001 0.000 0.262 77 A C -0.200 177.137 177.584 -0.412 0.000 1.113 77 A CA -0.118 51.709 52.037 -0.350 0.000 0.790 77 A CB 0.245 18.986 19.000 -0.431 0.000 1.046 77 A HN 0.607 nan 8.150 nan 0.000 0.496 78 L N 3.311 124.235 121.223 -0.498 0.000 2.471 78 L HA 0.368 4.707 4.340 -0.001 0.000 0.263 78 L C -1.254 175.402 176.870 -0.356 0.000 0.985 78 L CA -0.286 54.358 54.840 -0.327 0.000 0.868 78 L CB 0.995 42.956 42.059 -0.163 0.000 1.203 78 L HN 0.668 nan 8.230 nan 0.000 0.429 79 F N 1.529 121.465 119.950 -0.023 0.000 2.382 79 F HA 0.457 4.984 4.527 -0.001 0.000 0.331 79 F C 0.785 176.563 175.800 -0.037 0.000 1.121 79 F CA -0.181 57.797 58.000 -0.037 0.000 1.183 79 F CB 0.739 39.710 39.000 -0.048 0.000 1.207 79 F HN 0.396 nan 8.300 nan 0.000 0.555 80 Q N 0.113 120.012 119.800 0.165 0.000 2.633 80 Q HA 0.309 4.648 4.340 -0.001 0.000 0.292 80 Q C -1.307 174.715 176.000 0.037 0.000 1.089 80 Q CA -0.993 54.852 55.803 0.069 0.000 0.811 80 Q CB 1.290 30.050 28.738 0.036 0.000 1.472 80 Q HN 0.456 nan 8.270 nan 0.000 0.464 81 D N 0.821 121.224 120.400 0.006 0.000 2.399 81 D HA 0.205 4.845 4.640 -0.001 0.000 0.241 81 D C -0.121 176.155 176.300 -0.041 0.000 1.133 81 D CA 0.297 54.282 54.000 -0.026 0.000 0.890 81 D CB 0.552 41.340 40.800 -0.020 0.000 1.201 81 D HN 0.255 nan 8.370 nan 0.000 0.432 82 I N 2.375 122.888 120.570 -0.094 0.000 2.291 82 I HA 0.083 4.252 4.170 -0.001 0.000 0.290 82 I C 0.762 176.836 176.117 -0.071 0.000 1.050 82 I CA -0.582 60.646 61.300 -0.121 0.000 1.245 82 I CB 0.423 38.256 38.000 -0.279 0.000 1.405 82 I HN -0.054 nan 8.210 nan 0.000 0.478 83 K N 7.090 127.493 120.400 0.006 0.000 2.447 83 K HA 0.048 4.367 4.320 -0.001 0.000 0.281 83 K C 0.220 176.920 176.600 0.166 0.000 1.031 83 K CA -0.217 56.105 56.287 0.059 0.000 1.019 83 K CB 0.547 33.074 32.500 0.046 0.000 0.918 83 K HN 0.551 nan 8.250 nan 0.000 0.476 84 K N 3.117 123.640 120.400 0.205 0.000 2.440 84 K HA 0.095 4.414 4.320 -0.001 0.000 0.270 84 K C -2.436 174.254 176.600 0.150 0.000 0.980 84 K CA -1.207 55.270 56.287 0.315 0.000 0.953 84 K CB -0.242 32.374 32.500 0.194 0.000 0.925 84 K HN 0.160 nan 8.250 nan 0.000 0.497 85 P HA -0.101 nan 4.420 nan 0.000 0.265 85 P C -0.223 177.064 177.300 -0.023 0.000 1.187 85 P CA 0.221 63.357 63.100 0.059 0.000 0.766 85 P CB 0.632 32.372 31.700 0.067 0.000 0.820 86 A N 2.399 125.223 122.820 0.005 0.000 2.264 86 A HA -0.033 4.287 4.320 -0.001 0.000 0.207 86 A C 0.544 177.921 177.584 -0.346 0.000 1.196 86 A CA 1.106 53.081 52.037 -0.103 0.000 0.778 86 A CB -0.493 18.497 19.000 -0.017 0.000 0.779 86 A HN 0.475 nan 8.150 nan 0.000 0.483 87 E N -1.726 118.078 120.200 -0.660 0.000 2.407 87 E HA 0.219 4.568 4.350 -0.001 0.000 0.279 87 E C -1.048 174.969 176.600 -0.971 0.000 1.012 87 E CA -0.539 55.244 56.400 -1.029 0.000 0.800 87 E CB 0.938 29.572 29.700 -1.777 0.000 1.276 87 E HN 0.190 nan 8.360 nan 0.000 0.452 88 D N 0.374 120.317 120.400 -0.761 0.000 2.454 88 D HA 0.095 4.734 4.640 -0.001 0.000 0.219 88 D C -0.491 175.453 176.300 -0.592 0.000 1.081 88 D CA 0.523 54.218 54.000 -0.508 0.000 0.867 88 D CB 1.455 42.079 40.800 -0.293 0.000 1.054 88 D HN 0.288 nan 8.370 nan 0.000 0.500 89 E N -0.167 119.546 120.200 -0.812 0.000 2.246 89 E HA 0.187 4.537 4.350 -0.001 0.000 0.266 89 E C -0.610 175.336 176.600 -1.090 0.000 0.880 89 E CA -0.502 55.369 56.400 -0.881 0.000 0.762 89 E CB 1.583 31.027 29.700 -0.428 0.000 1.180 89 E HN 0.046 nan 8.360 nan 0.000 0.416 90 W N 2.376 122.867 121.300 -1.348 0.000 3.330 90 W HA 0.269 4.928 4.660 -0.001 0.000 0.348 90 W C 1.233 177.563 176.519 -0.315 0.000 1.205 90 W CA 0.391 57.313 57.345 -0.705 0.000 1.841 90 W CB 0.492 29.621 29.460 -0.552 0.000 1.084 90 W HN 0.954 nan 8.180 nan 0.000 0.665 91 G N 1.382 110.123 108.800 -0.098 0.000 2.547 91 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.271 91 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.271 91 G C 0.102 175.181 174.900 0.299 0.000 1.209 91 G CA -0.237 44.939 45.100 0.126 0.000 0.959 91 G HN 0.144 nan 8.290 nan 0.000 0.563 92 K N 0.133 120.690 120.400 0.262 0.000 2.090 92 K HA 0.531 4.850 4.320 -0.001 0.000 0.250 92 K C 1.935 178.782 176.600 0.413 0.000 1.004 92 K CA 0.092 56.562 56.287 0.306 0.000 0.919 92 K CB 0.615 33.230 32.500 0.192 0.000 1.045 92 K HN 0.550 nan 8.250 nan 0.000 0.471 93 T N 1.148 115.961 114.554 0.432 0.000 2.653 93 T HA -0.163 4.186 4.350 -0.001 0.000 0.268 93 T C -1.148 173.700 174.700 0.247 0.000 1.035 93 T CA 1.500 63.808 62.100 0.347 0.000 1.154 93 T CB -1.038 67.905 68.868 0.126 0.000 0.862 93 T HN 0.501 nan 8.240 nan 0.000 0.441 94 P HA -0.058 nan 4.420 nan 0.000 0.216 94 P C 1.160 178.569 177.300 0.182 0.000 1.150 94 P CA 1.099 64.291 63.100 0.153 0.000 0.837 94 P CB -0.100 31.670 31.700 0.116 0.000 0.786 95 D N -0.659 119.866 120.400 0.209 0.000 2.103 95 D HA -0.072 4.567 4.640 -0.001 0.000 0.199 95 D C 2.013 178.464 176.300 0.252 0.000 0.978 95 D CA 1.370 55.495 54.000 0.207 0.000 0.829 95 D CB -0.671 40.245 40.800 0.193 0.000 0.981 95 D HN 0.055 nan 8.370 nan 0.000 0.464 96 A N 1.047 124.071 122.820 0.341 0.000 1.940 96 A HA -0.199 4.120 4.320 -0.001 0.000 0.219 96 A C 2.155 179.919 177.584 0.300 0.000 1.176 96 A CA 1.598 53.828 52.037 0.322 0.000 0.631 96 A CB -0.459 18.902 19.000 0.602 0.000 0.814 96 A HN 0.107 nan 8.150 nan 0.000 0.446 97 M N 0.081 119.882 119.600 0.335 0.000 2.099 97 M HA -0.066 4.413 4.480 -0.001 0.000 0.262 97 M C 1.837 178.277 176.300 0.234 0.000 1.067 97 M CA 1.782 57.269 55.300 0.311 0.000 1.124 97 M CB -0.442 32.272 32.600 0.191 0.000 1.353 97 M HN 0.379 nan 8.290 nan 0.000 0.410 98 K N -0.471 120.042 120.400 0.187 0.000 2.152 98 K HA -0.107 4.212 4.320 -0.001 0.000 0.206 98 K C 1.944 178.627 176.600 0.138 0.000 1.048 98 K CA 1.330 57.707 56.287 0.150 0.000 0.933 98 K CB -0.447 32.132 32.500 0.133 0.000 0.721 98 K HN 0.434 nan 8.250 nan 0.000 0.447 99 A N 1.633 124.538 122.820 0.142 0.000 1.873 99 A HA -0.045 4.274 4.320 -0.001 0.000 0.215 99 A C 2.411 180.028 177.584 0.055 0.000 1.186 99 A CA 1.625 53.721 52.037 0.099 0.000 0.616 99 A CB -0.605 18.455 19.000 0.101 0.000 0.823 99 A HN 0.307 nan 8.150 nan 0.000 0.442 100 A N -0.795 122.092 122.820 0.113 0.000 1.930 100 A HA -0.064 4.255 4.320 -0.001 0.000 0.217 100 A C 2.196 179.912 177.584 0.219 0.000 1.175 100 A CA 2.066 54.240 52.037 0.229 0.000 0.627 100 A CB -0.508 18.838 19.000 0.576 0.000 0.815 100 A HN 0.629 nan 8.150 nan 0.000 0.443 101 M N 0.286 120.000 119.600 0.190 0.000 2.067 101 M HA -0.059 4.420 4.480 -0.001 0.000 0.260 101 M C 2.151 178.518 176.300 0.112 0.000 1.069 101 M CA 2.172 57.563 55.300 0.152 0.000 1.117 101 M CB -0.420 32.261 32.600 0.134 0.000 1.334 101 M HN 0.316 nan 8.290 nan 0.000 0.407 102 A N -0.151 122.725 122.820 0.093 0.000 1.972 102 A HA -0.100 4.219 4.320 -0.001 0.000 0.219 102 A C 2.100 179.714 177.584 0.051 0.000 1.169 102 A CA 1.668 53.746 52.037 0.068 0.000 0.635 102 A CB -1.150 17.889 19.000 0.065 0.000 0.810 102 A HN 0.628 nan 8.150 nan 0.000 0.446 103 L N -0.266 120.982 121.223 0.041 0.000 2.056 103 L HA -0.114 4.225 4.340 -0.001 0.000 0.207 103 L C 2.128 179.012 176.870 0.024 0.000 1.078 103 L CA 2.181 57.020 54.840 -0.001 0.000 0.749 103 L CB -0.546 41.463 42.059 -0.084 0.000 0.901 103 L HN 0.331 nan 8.230 nan 0.000 0.433 104 E N 0.117 120.365 120.200 0.079 0.000 2.047 104 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 104 E C 2.128 178.771 176.600 0.071 0.000 0.987 104 E CA 1.038 57.493 56.400 0.090 0.000 0.799 104 E CB -0.276 29.502 29.700 0.130 0.000 0.752 104 E HN 0.539 nan 8.360 nan 0.000 0.449 105 K N 0.930 121.372 120.400 0.069 0.000 2.211 105 K HA -0.139 4.180 4.320 -0.001 0.000 0.204 105 K C 2.135 178.765 176.600 0.050 0.000 1.047 105 K CA 0.777 57.101 56.287 0.060 0.000 0.935 105 K CB -0.018 32.516 32.500 0.057 0.000 0.728 105 K HN 0.024 nan 8.250 nan 0.000 0.452 106 K N 1.408 121.831 120.400 0.038 0.000 2.021 106 K HA -0.039 4.281 4.320 -0.001 0.000 0.205 106 K C 2.185 178.801 176.600 0.026 0.000 1.047 106 K CA 0.565 56.868 56.287 0.028 0.000 0.943 106 K CB 0.014 32.523 32.500 0.014 0.000 0.725 106 K HN 0.027 nan 8.250 nan 0.000 0.439 107 L N 1.401 122.628 121.223 0.006 0.000 2.012 107 L HA -0.254 4.085 4.340 -0.001 0.000 0.210 107 L C 2.417 179.332 176.870 0.075 0.000 1.073 107 L CA 1.628 56.463 54.840 -0.009 0.000 0.748 107 L CB -0.707 41.295 42.059 -0.095 0.000 0.891 107 L HN 0.377 nan 8.230 nan 0.000 0.431 108 N N 0.080 118.832 118.700 0.085 0.000 2.036 108 N HA -0.294 4.445 4.740 -0.001 0.000 0.195 108 N C 1.843 177.409 175.510 0.092 0.000 1.037 108 N CA 1.763 54.875 53.050 0.105 0.000 0.855 108 N CB -0.133 38.407 38.487 0.089 0.000 1.033 108 N HN 0.145 nan 8.380 nan 0.000 0.423 109 Q N -0.189 119.655 119.800 0.072 0.000 2.181 109 Q HA 0.047 4.386 4.340 -0.001 0.000 0.205 109 Q C 1.788 177.830 176.000 0.069 0.000 0.980 109 Q CA 1.804 57.645 55.803 0.065 0.000 0.862 109 Q CB -0.596 28.173 28.738 0.051 0.000 0.905 109 Q HN 0.482 nan 8.270 nan 0.000 0.429 110 A N -0.296 122.567 122.820 0.071 0.000 1.930 110 A HA -0.092 4.227 4.320 -0.001 0.000 0.217 110 A C 2.014 179.652 177.584 0.089 0.000 1.175 110 A CA 1.187 53.268 52.037 0.074 0.000 0.627 110 A CB -0.566 18.480 19.000 0.076 0.000 0.815 110 A HN 0.437 nan 8.150 nan 0.000 0.443 111 L N -0.631 120.657 121.223 0.108 0.000 2.027 111 L HA -0.145 4.194 4.340 -0.001 0.000 0.206 111 L C 2.544 179.497 176.870 0.138 0.000 1.074 111 L CA 1.037 55.947 54.840 0.117 0.000 0.745 111 L CB -0.592 41.553 42.059 0.143 0.000 0.898 111 L HN 0.354 nan 8.230 nan 0.000 0.433 112 L N -0.367 120.929 121.223 0.121 0.000 2.042 112 L HA -0.262 4.077 4.340 -0.001 0.000 0.210 112 L C 2.158 179.116 176.870 0.147 0.000 1.076 112 L CA 1.222 56.139 54.840 0.128 0.000 0.749 112 L CB -0.702 41.410 42.059 0.089 0.000 0.893 112 L HN 0.288 nan 8.230 nan 0.000 0.432 113 D N -0.173 120.290 120.400 0.105 0.000 2.144 113 D HA -0.152 4.487 4.640 -0.001 0.000 0.200 113 D C 1.985 178.332 176.300 0.078 0.000 0.978 113 D CA 0.841 54.889 54.000 0.081 0.000 0.833 113 D CB -0.110 40.724 40.800 0.057 0.000 0.961 113 D HN 0.105 nan 8.370 nan 0.000 0.470 114 L N 0.101 121.379 121.223 0.091 0.000 2.201 114 L HA -0.100 4.239 4.340 -0.001 0.000 0.212 114 L C 1.955 178.884 176.870 0.097 0.000 1.105 114 L CA 1.716 56.602 54.840 0.077 0.000 0.775 114 L CB -0.597 41.507 42.059 0.075 0.000 0.913 114 L HN 0.182 nan 8.230 nan 0.000 0.440 115 H N -0.445 118.666 119.070 0.070 0.000 2.333 115 H HA -0.056 4.500 4.556 -0.001 0.000 0.302 115 H C 1.964 177.329 175.328 0.062 0.000 1.075 115 H CA 1.310 57.407 56.048 0.081 0.000 1.348 115 H CB 0.318 30.132 29.762 0.087 0.000 1.393 115 H HN 0.424 nan 8.280 nan 0.000 0.509 116 A N 1.284 124.146 122.820 0.072 0.000 1.948 116 A HA -0.180 4.139 4.320 -0.001 0.000 0.220 116 A C 2.503 180.063 177.584 -0.039 0.000 1.177 116 A CA 1.549 53.599 52.037 0.021 0.000 0.636 116 A CB -0.854 18.182 19.000 0.061 0.000 0.815 116 A HN 0.424 nan 8.150 nan 0.000 0.449 117 L N -0.121 121.086 121.223 -0.027 0.000 2.056 117 L HA -0.007 4.332 4.340 -0.001 0.000 0.207 117 L C 2.472 179.304 176.870 -0.062 0.000 1.078 117 L CA 2.188 57.007 54.840 -0.035 0.000 0.749 117 L CB -0.992 41.053 42.059 -0.022 0.000 0.901 117 L HN 0.316 nan 8.230 nan 0.000 0.433 118 G N -1.816 106.927 108.800 -0.095 0.000 2.422 118 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.218 118 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.218 118 G C 1.563 176.389 174.900 -0.122 0.000 1.146 118 G CA 0.908 45.948 45.100 -0.100 0.000 0.769 118 G HN 0.482 nan 8.290 nan 0.000 0.547 119 S N 1.228 116.812 115.700 -0.193 0.000 2.356 119 S HA -0.019 4.450 4.470 -0.001 0.000 0.223 119 S C 2.804 177.371 174.600 -0.056 0.000 1.032 119 S CA 1.223 59.347 58.200 -0.126 0.000 1.005 119 S CB -0.475 62.658 63.200 -0.112 0.000 0.867 119 S HN 0.574 nan 8.310 nan 0.000 0.449 120 A N 1.694 124.485 122.820 -0.048 0.000 1.933 120 A HA -0.045 4.274 4.320 -0.001 0.000 0.218 120 A C 1.924 179.493 177.584 -0.025 0.000 1.175 120 A CA 1.087 53.108 52.037 -0.027 0.000 0.628 120 A CB -0.248 18.738 19.000 -0.023 0.000 0.814 120 A HN 0.216 nan 8.150 nan 0.000 0.444 121 R N 0.268 120.750 120.500 -0.031 0.000 2.356 121 R HA 0.048 4.388 4.340 -0.001 0.000 0.234 121 R C 0.410 176.704 176.300 -0.010 0.000 0.929 121 R CA 0.870 56.956 56.100 -0.024 0.000 1.084 121 R CB -1.315 28.964 30.300 -0.035 0.000 1.105 121 R HN 0.769 nan 8.270 nan 0.000 0.515 122 T N -0.445 114.102 114.554 -0.011 0.000 3.219 122 T HA -0.222 4.127 4.350 -0.001 0.000 0.433 122 T C -0.428 174.285 174.700 0.022 0.000 0.771 122 T CA 0.698 62.800 62.100 0.003 0.000 2.178 122 T CB -1.333 67.540 68.868 0.008 0.000 1.666 122 T HN 0.165 nan 8.240 nan 0.000 0.607 123 D N 2.986 123.402 120.400 0.027 0.000 2.432 123 D HA 0.348 4.987 4.640 -0.001 0.000 0.265 123 D C -0.650 175.701 176.300 0.086 0.000 1.160 123 D CA -2.338 51.703 54.000 0.068 0.000 0.911 123 D CB 1.677 42.528 40.800 0.086 0.000 1.052 123 D HN 0.295 nan 8.370 nan 0.000 0.508 124 P HA -0.184 nan 4.420 nan 0.000 0.219 124 P C 1.368 178.764 177.300 0.160 0.000 1.150 124 P CA 0.780 63.943 63.100 0.105 0.000 0.814 124 P CB 0.348 32.095 31.700 0.078 0.000 0.787 125 H N 0.846 119.960 119.070 0.073 0.000 2.290 125 H HA -0.116 4.439 4.556 -0.001 0.000 0.298 125 H C 2.050 177.461 175.328 0.138 0.000 1.087 125 H CA 1.472 57.572 56.048 0.086 0.000 1.291 125 H CB -0.922 28.860 29.762 0.033 0.000 1.369 125 H HN -0.017 nan 8.280 nan 0.000 0.492 126 L N 0.269 121.709 121.223 0.361 0.000 2.012 126 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 126 L C 2.917 180.003 176.870 0.360 0.000 1.073 126 L CA 1.929 56.947 54.840 0.296 0.000 0.748 126 L CB -0.914 41.247 42.059 0.170 0.000 0.891 126 L HN 0.313 nan 8.230 nan 0.000 0.431 127 C N -0.227 119.231 119.300 0.264 0.000 2.413 127 C HA -0.176 4.283 4.460 -0.001 0.000 0.277 127 C C 2.447 177.657 174.990 0.368 0.000 1.265 127 C CA 1.139 60.355 59.018 0.331 0.000 1.752 127 C CB -1.147 26.706 27.740 0.188 0.000 1.998 127 C HN 0.722 nan 8.230 nan 0.000 0.489 128 D N -0.298 120.266 120.400 0.273 0.000 2.103 128 D HA -0.151 4.488 4.640 -0.001 0.000 0.199 128 D C 1.865 178.307 176.300 0.237 0.000 0.978 128 D CA 0.961 55.070 54.000 0.181 0.000 0.829 128 D CB -0.424 40.425 40.800 0.081 0.000 0.981 128 D HN 0.445 nan 8.370 nan 0.000 0.464 129 F N 0.736 120.814 119.950 0.214 0.000 2.184 129 F HA -0.158 4.369 4.527 -0.001 0.000 0.301 129 F C 1.772 177.822 175.800 0.417 0.000 1.076 129 F CA 1.371 59.575 58.000 0.340 0.000 1.295 129 F CB -0.061 39.162 39.000 0.372 0.000 1.026 129 F HN 0.041 nan 8.300 nan 0.000 0.494 130 L N -0.550 120.981 121.223 0.513 0.000 2.209 130 L HA -0.061 4.279 4.340 -0.001 0.000 0.207 130 L C 2.236 179.250 176.870 0.240 0.000 1.094 130 L CA 0.968 56.086 54.840 0.462 0.000 0.790 130 L CB -0.663 41.659 42.059 0.437 0.000 0.932 130 L HN 0.111 nan 8.230 nan 0.000 0.447 131 E N -0.206 120.073 120.200 0.131 0.000 2.107 131 E HA -0.133 4.216 4.350 -0.001 0.000 0.191 131 E C 2.052 178.602 176.600 -0.083 0.000 0.982 131 E CA 1.584 57.986 56.400 0.004 0.000 0.809 131 E CB -0.042 29.652 29.700 -0.011 0.000 0.756 131 E HN 0.391 nan 8.360 nan 0.000 0.459 132 T N 0.515 114.969 114.554 -0.167 0.000 2.639 132 T HA -0.112 4.237 4.350 -0.001 0.000 0.261 132 T C 1.439 175.795 174.700 -0.573 0.000 1.053 132 T CA 1.178 63.019 62.100 -0.431 0.000 1.158 132 T CB -0.240 68.205 68.868 -0.706 0.000 0.863 132 T HN 0.334 nan 8.240 nan 0.000 0.413 133 H N -1.304 117.538 119.070 -0.381 0.000 2.586 133 H HA 0.311 4.866 4.556 -0.002 0.000 0.273 133 H C 0.792 175.585 175.328 -0.891 0.000 0.997 133 H CA 0.241 55.896 56.048 -0.655 0.000 1.177 133 H CB 0.383 29.580 29.762 -0.943 0.000 1.471 133 H HN 0.349 nan 8.280 nan 0.000 0.538 134 F N -0.134 119.796 119.950 -0.033 0.000 2.268 134 F HA 0.119 4.646 4.527 -0.001 0.000 0.262 134 F C 2.209 178.029 175.800 0.034 0.000 0.910 134 F CA -0.216 57.798 58.000 0.023 0.000 1.142 134 F CB -0.394 38.642 39.000 0.060 0.000 1.229 134 F HN -0.142 nan 8.300 nan 0.000 0.781 135 L N 0.531 121.879 121.223 0.208 0.000 2.021 135 L HA -0.288 4.052 4.340 -0.001 0.000 0.215 135 L C 1.936 178.842 176.870 0.059 0.000 1.074 135 L CA 2.206 57.112 54.840 0.110 0.000 0.760 135 L CB -0.644 41.435 42.059 0.034 0.000 0.889 135 L HN 0.225 nan 8.230 nan 0.000 0.433 136 D N -0.607 119.801 120.400 0.014 0.000 2.123 136 D HA -0.161 4.478 4.640 -0.001 0.000 0.200 136 D C 2.141 178.442 176.300 0.002 0.000 0.976 136 D CA 0.756 54.751 54.000 -0.008 0.000 0.831 136 D CB 0.145 40.919 40.800 -0.044 0.000 0.974 136 D HN 0.154 nan 8.370 nan 0.000 0.469 137 E N 0.637 120.834 120.200 -0.004 0.000 2.097 137 E HA -0.192 4.157 4.350 -0.001 0.000 0.196 137 E C 2.039 178.672 176.600 0.055 0.000 1.000 137 E CA 0.857 57.260 56.400 0.004 0.000 0.804 137 E CB -0.218 29.468 29.700 -0.022 0.000 0.740 137 E HN 0.442 nan 8.360 nan 0.000 0.454 138 E N 0.475 120.736 120.200 0.102 0.000 2.031 138 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 138 E C 2.406 179.052 176.600 0.078 0.000 0.994 138 E CA 0.644 57.114 56.400 0.117 0.000 0.800 138 E CB -0.414 29.377 29.700 0.153 0.000 0.752 138 E HN 0.092 nan 8.360 nan 0.000 0.447 139 V N 1.726 121.675 119.914 0.058 0.000 2.332 139 V HA -0.272 3.847 4.120 -0.001 0.000 0.248 139 V C 2.381 178.493 176.094 0.029 0.000 1.055 139 V CA 1.825 64.148 62.300 0.039 0.000 1.038 139 V CB -0.426 31.411 31.823 0.023 0.000 0.651 139 V HN 0.221 nan 8.190 nan 0.000 0.450 140 K N -0.559 119.854 120.400 0.021 0.000 2.009 140 K HA -0.197 4.122 4.320 -0.001 0.000 0.210 140 K C 2.147 178.763 176.600 0.026 0.000 1.049 140 K CA 1.593 57.886 56.287 0.011 0.000 0.929 140 K CB -0.468 32.032 32.500 -0.000 0.000 0.714 140 K HN 0.268 nan 8.250 nan 0.000 0.440 141 L N 1.863 123.111 121.223 0.043 0.000 2.042 141 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 141 L C 1.903 178.825 176.870 0.087 0.000 1.076 141 L CA 1.525 56.404 54.840 0.066 0.000 0.749 141 L CB -0.431 41.665 42.059 0.062 0.000 0.893 141 L HN 0.188 nan 8.230 nan 0.000 0.432 142 I N -0.545 120.071 120.570 0.077 0.000 2.179 142 I HA -0.304 3.865 4.170 -0.001 0.000 0.242 142 I C 2.474 178.627 176.117 0.060 0.000 1.088 142 I CA 1.404 62.752 61.300 0.080 0.000 1.357 142 I CB -0.465 37.576 38.000 0.069 0.000 1.051 142 I HN 0.240 nan 8.210 nan 0.000 0.409 143 K N 1.842 122.262 120.400 0.034 0.000 2.063 143 K HA -0.231 4.088 4.320 -0.001 0.000 0.208 143 K C 2.013 178.604 176.600 -0.016 0.000 1.048 143 K CA 1.724 58.014 56.287 0.006 0.000 0.928 143 K CB -0.333 32.163 32.500 -0.007 0.000 0.713 143 K HN 0.115 nan 8.250 nan 0.000 0.442 144 K N -0.306 120.091 120.400 -0.006 0.000 2.032 144 K HA -0.140 4.179 4.320 -0.001 0.000 0.209 144 K C 2.180 178.768 176.600 -0.021 0.000 1.048 144 K CA 2.016 58.271 56.287 -0.053 0.000 0.927 144 K CB -0.159 32.362 32.500 0.035 0.000 0.712 144 K HN 0.163 nan 8.250 nan 0.000 0.441 145 M N -0.391 119.292 119.600 0.138 0.000 2.086 145 M HA -0.096 4.383 4.480 -0.001 0.000 0.261 145 M C 2.195 178.565 176.300 0.116 0.000 1.067 145 M CA 1.850 57.275 55.300 0.209 0.000 1.116 145 M CB -0.353 32.377 32.600 0.216 0.000 1.348 145 M HN 0.398 nan 8.290 nan 0.000 0.407 146 G N -0.117 108.721 108.800 0.062 0.000 2.462 146 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.220 146 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.220 146 G C 1.056 175.955 174.900 -0.002 0.000 1.121 146 G CA 1.211 46.332 45.100 0.035 0.000 0.758 146 G HN 0.373 nan 8.290 nan 0.000 0.559 147 D N -0.092 120.271 120.400 -0.061 0.000 2.091 147 D HA -0.046 4.593 4.640 -0.001 0.000 0.199 147 D C 2.208 178.447 176.300 -0.102 0.000 0.980 147 D CA 0.668 54.595 54.000 -0.122 0.000 0.831 147 D CB -0.417 40.246 40.800 -0.228 0.000 0.987 147 D HN 0.264 nan 8.370 nan 0.000 0.460 148 H N 0.796 119.816 119.070 -0.083 0.000 2.289 148 H HA -0.089 4.466 4.556 -0.002 0.000 0.296 148 H C 2.524 177.822 175.328 -0.050 0.000 1.091 148 H CA 0.671 56.650 56.048 -0.115 0.000 1.274 148 H CB -0.628 29.011 29.762 -0.204 0.000 1.364 148 H HN 0.125 nan 8.280 nan 0.000 0.490 149 L N 0.226 121.527 121.223 0.129 0.000 2.043 149 L HA -0.212 4.127 4.340 -0.001 0.000 0.212 149 L C 2.504 179.434 176.870 0.099 0.000 1.075 149 L CA 1.672 56.578 54.840 0.108 0.000 0.752 149 L CB -0.338 41.782 42.059 0.102 0.000 0.891 149 L HN 0.275 nan 8.230 nan 0.000 0.432 150 T N -1.094 113.490 114.554 0.050 0.000 2.904 150 T HA -0.103 4.246 4.350 -0.001 0.000 0.267 150 T C 1.673 176.403 174.700 0.051 0.000 1.059 150 T CA 0.972 63.085 62.100 0.022 0.000 1.137 150 T CB -0.150 68.703 68.868 -0.024 0.000 0.879 150 T HN 0.324 nan 8.240 nan 0.000 0.467 151 N N 1.115 119.839 118.700 0.040 0.000 2.171 151 N HA 0.098 4.837 4.740 -0.001 0.000 0.184 151 N C 1.928 177.475 175.510 0.061 0.000 1.021 151 N CA 0.759 53.831 53.050 0.036 0.000 0.854 151 N CB -0.280 38.215 38.487 0.012 0.000 0.994 151 N HN 0.327 nan 8.380 nan 0.000 0.426 152 L N 0.663 121.930 121.223 0.073 0.000 2.017 152 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 152 L C 2.554 179.478 176.870 0.090 0.000 1.073 152 L CA 1.207 56.087 54.840 0.066 0.000 0.745 152 L CB -0.740 41.357 42.059 0.063 0.000 0.894 152 L HN 0.328 nan 8.230 nan 0.000 0.432 153 H N 0.836 119.922 119.070 0.027 0.000 2.387 153 H HA -0.207 4.348 4.556 -0.001 0.000 0.299 153 H C 2.361 177.701 175.328 0.019 0.000 1.099 153 H CA 1.938 58.002 56.048 0.027 0.000 1.315 153 H CB 0.083 29.861 29.762 0.027 0.000 1.380 153 H HN 0.252 nan 8.280 nan 0.000 0.513 154 R N 0.612 121.238 120.500 0.210 0.000 2.092 154 R HA -0.018 4.322 4.340 -0.001 0.000 0.231 154 R C 1.650 177.989 176.300 0.065 0.000 1.119 154 R CA 0.669 56.851 56.100 0.136 0.000 0.970 154 R CB -0.190 30.159 30.300 0.081 0.000 0.864 154 R HN 0.275 nan 8.270 nan 0.000 0.440 155 L N 1.022 122.270 121.223 0.042 0.000 2.855 155 L HA 0.084 4.423 4.340 -0.001 0.000 0.257 155 L C 1.334 178.206 176.870 0.004 0.000 1.206 155 L CA 0.085 54.936 54.840 0.018 0.000 1.042 155 L CB -0.136 41.932 42.059 0.014 0.000 1.321 155 L HN 0.412 nan 8.230 nan 0.000 0.417 156 G N -0.610 108.187 108.800 -0.005 0.000 2.687 156 G HA2 0.256 4.215 3.960 -0.001 0.000 0.222 156 G HA3 0.256 4.215 3.960 -0.001 0.000 0.222 156 G C 0.903 175.798 174.900 -0.008 0.000 1.445 156 G CA 0.609 45.694 45.100 -0.024 0.000 0.836 156 G HN 0.380 nan 8.290 nan 0.000 0.598 157 G N 0.894 109.695 108.800 0.000 0.000 3.152 157 G HA2 0.358 4.317 3.960 -0.001 0.000 0.157 157 G HA3 0.358 4.317 3.960 -0.001 0.000 0.157 157 G C 0.084 174.992 174.900 0.013 0.000 1.786 157 G CA 0.832 45.937 45.100 0.009 0.000 1.055 157 G HN 0.327 nan 8.290 nan 0.000 0.528 158 P HA -0.023 nan 4.420 nan 0.000 0.215 158 P C 0.532 177.840 177.300 0.015 0.000 1.157 158 P CA 1.033 64.142 63.100 0.014 0.000 0.868 158 P CB 0.046 31.756 31.700 0.016 0.000 0.788 159 E N 0.000 120.212 120.200 0.020 0.000 2.725 159 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 159 E CA 0.000 56.411 56.400 0.019 0.000 0.976 159 E CB 0.000 29.715 29.700 0.025 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440