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 1b94_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV ATRKSSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK 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 0.000 174.486 174.600 -0.189 0.000 1.055 2 S CA 0.000 58.221 58.200 0.034 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 3 L N 1.495 122.420 121.223 -0.496 0.000 2.013 3 L HA 0.047 4.413 4.340 0.044 0.000 0.212 3 L C 2.639 179.332 176.870 -0.294 0.000 1.073 3 L CA 2.541 56.950 54.840 -0.718 0.000 0.753 3 L CB -0.701 41.036 42.059 -0.537 0.000 0.890 3 L HN 0.868 nan 8.230 nan 0.000 0.432 4 R N -0.592 119.787 120.500 -0.202 0.000 2.066 4 R HA -0.151 4.215 4.340 0.044 0.000 0.232 4 R C 2.405 178.498 176.300 -0.346 0.000 1.131 4 R CA 1.741 57.590 56.100 -0.418 0.000 0.955 4 R CB -0.386 29.552 30.300 -0.603 0.000 0.851 4 R HN 0.715 nan 8.270 nan 0.000 0.432 5 S N 0.175 115.742 115.700 -0.221 0.000 2.387 5 S HA -0.096 4.400 4.470 0.044 0.000 0.226 5 S C 1.432 175.948 174.600 -0.140 0.000 1.026 5 S CA 1.205 59.302 58.200 -0.172 0.000 0.972 5 S CB -0.166 62.976 63.200 -0.096 0.000 0.814 5 S HN 0.298 nan 8.310 nan 0.000 0.477 6 D N 1.379 121.723 120.400 -0.094 0.000 2.144 6 D HA 0.013 4.679 4.640 0.044 0.000 0.200 6 D C 1.844 178.088 176.300 -0.093 0.000 0.978 6 D CA 0.674 54.652 54.000 -0.037 0.000 0.833 6 D CB -0.435 40.425 40.800 0.100 0.000 0.961 6 D HN 0.353 nan 8.370 nan 0.000 0.470 7 L N 0.742 121.873 121.223 -0.154 0.000 2.056 7 L HA -0.034 4.332 4.340 0.044 0.000 0.207 7 L C 2.079 178.806 176.870 -0.238 0.000 1.078 7 L CA 1.246 55.985 54.840 -0.169 0.000 0.749 7 L CB -0.492 41.472 42.059 -0.159 0.000 0.901 7 L HN -0.028 nan 8.230 nan 0.000 0.433 8 I N -0.047 120.321 120.570 -0.337 0.000 2.208 8 I HA -0.313 3.884 4.170 0.044 0.000 0.245 8 I C 2.014 177.798 176.117 -0.556 0.000 1.097 8 I CA 1.205 62.196 61.300 -0.515 0.000 1.363 8 I CB -0.528 37.132 38.000 -0.567 0.000 1.051 8 I HN 0.383 nan 8.210 nan 0.000 0.413 9 N N 1.138 119.660 118.700 -0.296 0.000 2.142 9 N HA -0.099 4.667 4.740 0.044 0.000 0.186 9 N C 1.920 177.401 175.510 -0.048 0.000 1.023 9 N CA 1.569 54.548 53.050 -0.119 0.000 0.852 9 N CB -0.440 38.028 38.487 -0.032 0.000 0.998 9 N HN 0.340 nan 8.380 nan 0.000 0.424 10 A N 1.339 124.118 122.820 -0.068 0.000 1.902 10 A HA -0.050 4.297 4.320 0.044 0.000 0.217 10 A C 2.368 179.948 177.584 -0.007 0.000 1.181 10 A CA 0.952 52.974 52.037 -0.026 0.000 0.623 10 A CB -0.773 18.201 19.000 -0.043 0.000 0.818 10 A HN 0.204 nan 8.150 nan 0.000 0.443 11 L N -1.933 119.254 121.223 -0.060 0.000 2.046 11 L HA -0.202 4.164 4.340 0.044 0.000 0.208 11 L C 2.595 179.540 176.870 0.125 0.000 1.077 11 L CA 1.236 56.074 54.840 -0.003 0.000 0.747 11 L CB -0.725 41.271 42.059 -0.104 0.000 0.896 11 L HN 0.383 nan 8.230 nan 0.000 0.432 12 Y N 0.345 120.653 120.300 0.013 0.000 2.145 12 Y HA -0.271 4.305 4.550 0.043 0.000 0.286 12 Y C 2.419 178.354 175.900 0.057 0.000 1.145 12 Y CA 1.178 59.294 58.100 0.027 0.000 1.148 12 Y CB -0.867 37.601 38.460 0.013 0.000 0.981 12 Y HN 0.243 nan 8.280 nan 0.000 0.507 13 D N -0.575 119.956 120.400 0.218 0.000 2.084 13 D HA -0.174 4.493 4.640 0.044 0.000 0.194 13 D C 2.171 178.569 176.300 0.162 0.000 0.990 13 D CA 1.480 55.568 54.000 0.146 0.000 0.826 13 D CB 0.005 40.869 40.800 0.108 0.000 0.971 13 D HN 0.226 nan 8.370 nan 0.000 0.453 14 E N 0.276 120.595 120.200 0.199 0.000 2.085 14 E HA -0.227 4.150 4.350 0.044 0.000 0.194 14 E C 1.668 178.574 176.600 0.511 0.000 0.994 14 E CA 1.296 57.879 56.400 0.305 0.000 0.801 14 E CB -0.255 29.506 29.700 0.102 0.000 0.743 14 E HN 0.171 nan 8.360 nan 0.000 0.453 15 N N 0.020 119.009 118.700 0.482 0.000 2.166 15 N HA -0.228 4.538 4.740 0.044 0.000 0.186 15 N C 1.794 177.432 175.510 0.214 0.000 1.019 15 N CA 1.716 55.016 53.050 0.416 0.000 0.856 15 N CB -0.201 38.471 38.487 0.308 0.000 0.993 15 N HN 0.322 nan 8.380 nan 0.000 0.426 16 Q N -0.044 119.846 119.800 0.149 0.000 2.119 16 Q HA -0.146 4.221 4.340 0.044 0.000 0.201 16 Q C 1.844 177.844 176.000 0.000 0.000 0.972 16 Q CA 1.265 57.102 55.803 0.057 0.000 0.847 16 Q CB -0.036 28.723 28.738 0.036 0.000 0.903 16 Q HN 0.310 nan 8.270 nan 0.000 0.433 17 K N -1.089 119.279 120.400 -0.053 0.000 2.116 17 K HA -0.022 4.324 4.320 0.044 0.000 0.203 17 K C -0.357 175.963 176.600 -0.466 0.000 1.052 17 K CA 0.624 56.706 56.287 -0.342 0.000 0.952 17 K CB 0.330 32.464 32.500 -0.610 0.000 0.729 17 K HN 0.089 nan 8.250 nan 0.000 0.446 18 Y N 0.299 120.722 120.300 0.205 0.000 2.409 18 Y HA 0.283 4.859 4.550 0.044 0.000 0.343 18 Y C -0.866 175.127 175.900 0.155 0.000 0.973 18 Y CA -1.490 56.741 58.100 0.218 0.000 1.064 18 Y CB 1.682 40.350 38.460 0.347 0.000 1.207 18 Y HN -0.149 nan 8.280 nan 0.000 0.452 19 D N 2.338 122.899 120.400 0.267 0.000 2.453 19 D HA 0.282 4.948 4.640 0.044 0.000 0.238 19 D C -0.708 175.700 176.300 0.181 0.000 1.088 19 D CA -0.267 53.859 54.000 0.211 0.000 0.854 19 D CB 2.014 42.937 40.800 0.204 0.000 1.076 19 D HN 0.218 nan 8.370 nan 0.000 0.533 20 V N 2.174 122.154 119.914 0.109 0.000 2.599 20 V HA -0.028 4.119 4.120 0.044 0.000 0.300 20 V C 1.527 177.657 176.094 0.059 0.000 1.034 20 V CA 0.119 62.456 62.300 0.063 0.000 1.115 20 V CB 0.648 32.439 31.823 -0.054 0.000 0.934 20 V HN 0.851 nan 8.190 nan 0.000 0.485 21 C N 1.904 121.207 119.300 0.006 0.000 3.911 21 C HA 0.768 5.254 4.460 0.044 0.000 0.318 21 C C 0.645 175.600 174.990 -0.060 0.000 1.643 21 C CA 0.017 58.999 59.018 -0.061 0.000 1.845 21 C CB -0.773 26.908 27.740 -0.098 0.000 2.981 21 C HN 1.126 nan 8.230 nan 0.000 0.656 22 G N 1.137 109.925 108.800 -0.019 0.000 2.441 22 G HA2 0.537 4.524 3.960 0.044 0.000 0.294 22 G HA3 0.537 4.524 3.960 0.044 0.000 0.294 22 G C -1.652 173.273 174.900 0.042 0.000 1.393 22 G CA -0.237 44.873 45.100 0.016 0.000 0.796 22 G HN 0.920 nan 8.290 nan 0.000 0.494 23 I N -1.358 119.268 120.570 0.092 0.000 2.441 23 I HA 0.874 5.070 4.170 0.044 0.000 0.295 23 I C -0.630 175.587 176.117 0.166 0.000 0.994 23 I CA -1.147 60.212 61.300 0.098 0.000 1.144 23 I CB 2.047 40.087 38.000 0.068 0.000 1.314 23 I HN 0.597 nan 8.210 nan 0.000 0.445 24 I N 4.768 125.411 120.570 0.121 0.000 2.569 24 I HA 0.527 4.724 4.170 0.044 0.000 0.296 24 I C 0.224 176.419 176.117 0.130 0.000 1.028 24 I CA -0.305 61.072 61.300 0.128 0.000 1.082 24 I CB 2.138 40.181 38.000 0.073 0.000 1.264 24 I HN 0.961 nan 8.210 nan 0.000 0.429 25 S N 5.169 120.962 115.700 0.156 0.000 2.693 25 S HA 0.546 5.042 4.470 0.044 0.000 0.276 25 S C 1.001 175.645 174.600 0.073 0.000 1.192 25 S CA -0.094 58.181 58.200 0.126 0.000 0.994 25 S CB 1.647 64.956 63.200 0.181 0.000 1.012 25 S HN 0.813 nan 8.310 nan 0.000 0.550 26 A N 0.219 123.071 122.820 0.054 0.000 2.015 26 A HA 0.019 4.365 4.320 0.044 0.000 0.219 26 A C 1.731 179.335 177.584 0.033 0.000 1.163 26 A CA 1.310 53.369 52.037 0.036 0.000 0.646 26 A CB -0.948 18.068 19.000 0.027 0.000 0.806 26 A HN 0.850 nan 8.150 nan 0.000 0.448 27 E N -1.254 118.969 120.200 0.039 0.000 2.427 27 E HA 0.250 4.627 4.350 0.044 0.000 0.196 27 E C 1.296 177.911 176.600 0.025 0.000 1.028 27 E CA 0.798 57.216 56.400 0.031 0.000 0.864 27 E CB -0.191 29.531 29.700 0.035 0.000 0.813 27 E HN 0.752 nan 8.360 nan 0.000 0.514 28 G N 0.862 109.680 108.800 0.031 0.000 2.157 28 G HA2 -0.334 3.652 3.960 0.044 0.000 0.239 28 G HA3 -0.334 3.652 3.960 0.044 0.000 0.239 28 G C 0.219 175.124 174.900 0.008 0.000 0.982 28 G CA 0.220 45.333 45.100 0.022 0.000 0.650 28 G HN 0.248 nan 8.290 nan 0.000 0.527 29 K N 0.502 120.904 120.400 0.003 0.000 2.172 29 K HA 0.663 5.010 4.320 0.044 0.000 0.276 29 K C -0.085 176.446 176.600 -0.115 0.000 1.013 29 K CA -0.746 55.488 56.287 -0.088 0.000 0.913 29 K CB 0.399 32.811 32.500 -0.146 0.000 1.055 29 K HN 0.210 nan 8.250 nan 0.000 0.461 30 I N 4.751 125.230 120.570 -0.151 0.000 2.378 30 I HA 0.220 4.417 4.170 0.044 0.000 0.291 30 I C -1.072 174.969 176.117 -0.126 0.000 0.992 30 I CA -0.965 60.310 61.300 -0.041 0.000 1.154 30 I CB 0.984 39.018 38.000 0.057 0.000 1.315 30 I HN 0.507 nan 8.210 nan 0.000 0.448 31 Y N 7.120 127.474 120.300 0.090 0.000 2.331 31 Y HA 0.430 5.009 4.550 0.048 0.000 0.338 31 Y C -2.140 173.809 175.900 0.082 0.000 0.992 31 Y CA -2.945 55.205 58.100 0.083 0.000 1.121 31 Y CB 0.647 39.127 38.460 0.033 0.000 1.184 31 Y HN 0.367 nan 8.280 nan 0.000 0.469 32 P HA 0.099 nan 4.420 nan 0.000 0.272 32 P C -0.395 176.951 177.300 0.077 0.000 1.240 32 P CA -0.184 63.000 63.100 0.140 0.000 0.791 32 P CB 1.318 33.128 31.700 0.184 0.000 0.978 33 L N 0.221 121.448 121.223 0.008 0.000 2.439 33 L HA 0.442 4.809 4.340 0.044 0.000 0.261 33 L C 1.513 178.363 176.870 -0.034 0.000 1.153 33 L CA -0.412 54.410 54.840 -0.031 0.000 0.808 33 L CB 0.300 42.312 42.059 -0.079 0.000 1.126 33 L HN 0.458 nan 8.230 nan 0.000 0.460 34 G N -0.214 108.558 108.800 -0.047 0.000 2.528 34 G HA2 0.319 4.305 3.960 0.044 0.000 0.289 34 G HA3 0.319 4.305 3.960 0.044 0.000 0.289 34 G C 0.564 175.428 174.900 -0.059 0.000 1.192 34 G CA -0.335 44.740 45.100 -0.042 0.000 0.921 34 G HN 0.704 nan 8.290 nan 0.000 0.512 35 S N -0.214 115.462 115.700 -0.040 0.000 2.478 35 S HA 0.033 4.529 4.470 0.044 0.000 0.222 35 S C 0.446 175.035 174.600 -0.019 0.000 1.008 35 S CA 0.072 58.254 58.200 -0.029 0.000 0.928 35 S CB -0.139 63.053 63.200 -0.014 0.000 0.781 35 S HN 0.708 nan 8.310 nan 0.000 0.518 36 D N 2.057 122.443 120.400 -0.023 0.000 2.362 36 D HA 0.110 4.776 4.640 0.044 0.000 0.238 36 D C 0.935 177.248 176.300 0.022 0.000 1.212 36 D CA 0.057 54.056 54.000 -0.002 0.000 0.902 36 D CB -0.032 40.767 40.800 -0.002 0.000 1.180 36 D HN -0.073 nan 8.370 nan 0.000 0.445 37 T N -0.328 114.288 114.554 0.103 0.000 2.833 37 T HA -0.186 4.191 4.350 0.044 0.000 0.269 37 T C 1.644 176.397 174.700 0.088 0.000 1.054 37 T CA 1.620 63.832 62.100 0.186 0.000 1.135 37 T CB -0.146 68.886 68.868 0.274 0.000 0.869 37 T HN 0.473 nan 8.240 nan 0.000 0.466 38 K N 1.046 121.476 120.400 0.050 0.000 2.103 38 K HA -0.067 4.279 4.320 0.044 0.000 0.207 38 K C 1.951 178.540 176.600 -0.019 0.000 1.048 38 K CA 1.185 57.488 56.287 0.027 0.000 0.930 38 K CB -0.449 32.063 32.500 0.020 0.000 0.716 38 K HN 0.159 nan 8.250 nan 0.000 0.444 39 V N 0.805 120.685 119.914 -0.057 0.000 2.407 39 V HA -0.122 4.025 4.120 0.044 0.000 0.245 39 V C 2.178 178.151 176.094 -0.200 0.000 1.041 39 V CA 1.360 63.596 62.300 -0.106 0.000 1.040 39 V CB -0.296 31.466 31.823 -0.101 0.000 0.671 39 V HN 0.294 nan 8.190 nan 0.000 0.455 40 L N 0.718 121.785 121.223 -0.259 0.000 2.156 40 L HA -0.107 4.260 4.340 0.044 0.000 0.208 40 L C 2.689 179.317 176.870 -0.404 0.000 1.095 40 L CA 1.615 56.135 54.840 -0.534 0.000 0.770 40 L CB -0.552 41.087 42.059 -0.700 0.000 0.914 40 L HN 0.548 nan 8.230 nan 0.000 0.439 41 S N -1.609 114.059 115.700 -0.054 0.000 2.406 41 S HA -0.150 4.346 4.470 0.044 0.000 0.228 41 S C 1.942 176.557 174.600 0.024 0.000 1.020 41 S CA 1.380 59.642 58.200 0.103 0.000 0.965 41 S CB -0.492 62.820 63.200 0.188 0.000 0.798 41 S HN 0.305 nan 8.310 nan 0.000 0.488 42 T N 2.607 117.139 114.554 -0.037 0.000 2.684 42 T HA 0.006 4.383 4.350 0.044 0.000 0.267 42 T C 1.632 176.283 174.700 -0.083 0.000 1.036 42 T CA 1.621 63.699 62.100 -0.036 0.000 1.148 42 T CB -0.468 68.372 68.868 -0.048 0.000 0.863 42 T HN 0.292 nan 8.240 nan 0.000 0.436 43 I N 0.651 121.086 120.570 -0.224 0.000 2.226 43 I HA -0.045 4.151 4.170 0.044 0.000 0.245 43 I C 1.828 177.791 176.117 -0.256 0.000 1.100 43 I CA 0.895 62.023 61.300 -0.287 0.000 1.374 43 I CB -0.786 36.940 38.000 -0.456 0.000 1.057 43 I HN 0.158 nan 8.210 nan 0.000 0.413 44 F N 0.789 120.602 119.950 -0.227 0.000 2.171 44 F HA -0.138 4.413 4.527 0.041 0.000 0.300 44 F C 2.504 178.211 175.800 -0.155 0.000 1.090 44 F CA 1.002 58.741 58.000 -0.436 0.000 1.293 44 F CB -0.989 37.520 39.000 -0.819 0.000 1.013 44 F HN 0.174 nan 8.300 nan 0.000 0.486 45 E N 0.289 120.576 120.200 0.144 0.000 2.047 45 E HA -0.157 4.219 4.350 0.044 0.000 0.191 45 E C 2.410 179.141 176.600 0.218 0.000 0.987 45 E CA 1.081 57.611 56.400 0.216 0.000 0.799 45 E CB -0.534 29.277 29.700 0.185 0.000 0.752 45 E HN 0.390 nan 8.360 nan 0.000 0.449 46 L N 0.084 121.396 121.223 0.149 0.000 2.093 46 L HA -0.149 4.217 4.340 0.044 0.000 0.208 46 L C 2.482 179.446 176.870 0.156 0.000 1.085 46 L CA 0.793 55.715 54.840 0.136 0.000 0.755 46 L CB -0.439 41.669 42.059 0.082 0.000 0.904 46 L HN 0.054 nan 8.230 nan 0.000 0.435 47 F N 0.756 120.717 119.950 0.018 0.000 2.171 47 F HA -0.214 4.338 4.527 0.041 0.000 0.300 47 F C 2.455 178.285 175.800 0.050 0.000 1.090 47 F CA 1.654 59.669 58.000 0.026 0.000 1.293 47 F CB -0.079 38.943 39.000 0.035 0.000 1.013 47 F HN -0.041 nan 8.300 nan 0.000 0.486 48 S N -0.039 115.743 115.700 0.136 0.000 2.470 48 S HA -0.004 4.492 4.470 0.044 0.000 0.225 48 S C 1.811 176.330 174.600 -0.136 0.000 1.006 48 S CA 0.239 58.454 58.200 0.024 0.000 0.934 48 S CB -0.184 63.123 63.200 0.180 0.000 0.778 48 S HN 0.363 nan 8.310 nan 0.000 0.517 49 R N 1.689 122.156 120.500 -0.055 0.000 2.097 49 R HA -0.096 4.271 4.340 0.044 0.000 0.236 49 R C -0.709 175.511 176.300 -0.134 0.000 1.135 49 R CA 1.814 57.868 56.100 -0.076 0.000 0.934 49 R CB -1.873 28.519 30.300 0.154 0.000 0.846 49 R HN 0.343 nan 8.270 nan 0.000 0.431 50 P HA -0.146 nan 4.420 nan 0.000 0.215 50 P C 1.277 178.494 177.300 -0.137 0.000 1.153 50 P CA 1.412 64.445 63.100 -0.111 0.000 0.853 50 P CB -0.145 31.480 31.700 -0.126 0.000 0.788 51 I N -0.950 119.513 120.570 -0.179 0.000 2.127 51 I HA -0.256 3.940 4.170 0.044 0.000 0.241 51 I C 2.492 178.519 176.117 -0.150 0.000 1.075 51 I CA 1.584 62.790 61.300 -0.157 0.000 1.334 51 I CB -0.859 37.041 38.000 -0.168 0.000 1.040 51 I HN -0.169 nan 8.210 nan 0.000 0.405 52 I N 0.701 121.135 120.570 -0.226 0.000 2.208 52 I HA -0.333 3.863 4.170 0.044 0.000 0.245 52 I C 2.265 178.278 176.117 -0.173 0.000 1.097 52 I CA 1.893 63.033 61.300 -0.266 0.000 1.363 52 I CB -0.528 37.133 38.000 -0.566 0.000 1.051 52 I HN 0.301 nan 8.210 nan 0.000 0.413 53 N N 0.487 119.102 118.700 -0.141 0.000 2.188 53 N HA -0.210 4.556 4.740 0.044 0.000 0.184 53 N C 1.902 177.394 175.510 -0.031 0.000 1.018 53 N CA 1.002 54.018 53.050 -0.057 0.000 0.858 53 N CB 0.008 38.481 38.487 -0.024 0.000 0.989 53 N HN 0.184 nan 8.380 nan 0.000 0.426 54 K N 0.450 120.824 120.400 -0.042 0.000 2.025 54 K HA -0.093 4.253 4.320 0.044 0.000 0.207 54 K C 1.575 178.180 176.600 0.008 0.000 1.049 54 K CA 1.013 57.287 56.287 -0.021 0.000 0.933 54 K CB -0.005 32.474 32.500 -0.035 0.000 0.714 54 K HN 0.127 nan 8.250 nan 0.000 0.438 55 I N 1.561 122.134 120.570 0.004 0.000 2.252 55 I HA -0.182 4.014 4.170 0.044 0.000 0.245 55 I C 2.615 178.810 176.117 0.131 0.000 1.102 55 I CA 1.327 62.667 61.300 0.066 0.000 1.385 55 I CB -1.643 36.364 38.000 0.012 0.000 1.064 55 I HN 0.204 nan 8.210 nan 0.000 0.414 56 A N 0.784 123.637 122.820 0.055 0.000 1.883 56 A HA -0.213 4.133 4.320 0.044 0.000 0.217 56 A C 2.251 179.937 177.584 0.170 0.000 1.186 56 A CA 1.640 53.735 52.037 0.097 0.000 0.624 56 A CB -0.664 18.355 19.000 0.033 0.000 0.822 56 A HN 0.492 nan 8.150 nan 0.000 0.444 57 E N -0.451 119.801 120.200 0.086 0.000 2.110 57 E HA -0.214 4.162 4.350 0.044 0.000 0.193 57 E C 2.066 178.696 176.600 0.051 0.000 0.988 57 E CA 1.212 57.646 56.400 0.055 0.000 0.804 57 E CB -0.193 29.518 29.700 0.018 0.000 0.745 57 E HN 0.658 nan 8.360 nan 0.000 0.458 58 K N 0.708 121.139 120.400 0.053 0.000 2.152 58 K HA -0.184 4.162 4.320 0.044 0.000 0.206 58 K C 1.348 177.865 176.600 -0.138 0.000 1.048 58 K CA 1.242 57.507 56.287 -0.037 0.000 0.933 58 K CB -0.000 32.474 32.500 -0.042 0.000 0.721 58 K HN 0.297 nan 8.250 nan 0.000 0.447 59 H N -1.281 117.844 119.070 0.092 0.000 2.551 59 H HA 0.107 4.689 4.556 0.044 0.000 0.271 59 H C 0.718 176.105 175.328 0.098 0.000 0.984 59 H CA 0.696 56.834 56.048 0.149 0.000 1.164 59 H CB 0.919 30.861 29.762 0.300 0.000 1.437 59 H HN 0.528 nan 8.280 nan 0.000 0.550 60 G N 0.927 109.787 108.800 0.100 0.000 2.137 60 G HA2 -0.281 3.705 3.960 0.044 0.000 0.237 60 G HA3 -0.281 3.705 3.960 0.044 0.000 0.237 60 G C -0.585 174.226 174.900 -0.148 0.000 1.002 60 G CA -0.214 44.854 45.100 -0.053 0.000 0.702 60 G HN 0.353 nan 8.290 nan 0.000 0.515 61 Y N -0.457 119.814 120.300 -0.047 0.000 2.331 61 Y HA 0.632 5.209 4.550 0.045 0.000 0.338 61 Y C 1.192 176.989 175.900 -0.172 0.000 0.992 61 Y CA -1.016 57.013 58.100 -0.118 0.000 1.121 61 Y CB 1.040 39.461 38.460 -0.066 0.000 1.184 61 Y HN 0.174 nan 8.280 nan 0.000 0.469 62 I N 3.578 124.031 120.570 -0.196 0.000 2.696 62 I HA 0.139 4.335 4.170 0.044 0.000 0.284 62 I C -0.516 175.528 176.117 -0.121 0.000 1.129 62 I CA -0.152 60.998 61.300 -0.250 0.000 1.410 62 I CB 0.600 38.259 38.000 -0.569 0.000 1.399 62 I HN 0.242 nan 8.210 nan 0.000 0.579 63 V N 6.121 126.034 119.914 -0.002 0.000 2.495 63 V HA 0.376 4.522 4.120 0.044 0.000 0.298 63 V C -0.363 175.823 176.094 0.153 0.000 1.031 63 V CA -0.615 61.749 62.300 0.107 0.000 0.871 63 V CB 1.583 33.486 31.823 0.133 0.000 0.988 63 V HN 0.672 nan 8.190 nan 0.000 0.432 64 E N 3.705 124.035 120.200 0.215 0.000 2.256 64 E HA 0.498 4.874 4.350 0.044 0.000 0.268 64 E C -1.147 175.523 176.600 0.116 0.000 0.877 64 E CA -0.685 55.834 56.400 0.199 0.000 0.757 64 E CB 2.852 32.737 29.700 0.308 0.000 1.183 64 E HN 0.672 nan 8.360 nan 0.000 0.418 65 E N 2.393 122.608 120.200 0.024 0.000 2.227 65 E HA 0.352 4.728 4.350 0.044 0.000 0.268 65 E C -2.368 174.187 176.600 -0.075 0.000 0.990 65 E CA -2.212 54.120 56.400 -0.113 0.000 0.856 65 E CB 0.843 30.449 29.700 -0.156 0.000 1.159 65 E HN 0.174 nan 8.360 nan 0.000 0.401 66 P HA 0.007 nan 4.420 nan 0.000 0.269 66 P C -0.275 176.958 177.300 -0.111 0.000 1.209 66 P CA 0.151 63.197 63.100 -0.090 0.000 0.776 66 P CB 0.691 32.353 31.700 -0.062 0.000 0.876 67 K N 0.566 120.876 120.400 -0.150 0.000 2.166 67 K HA -0.006 4.341 4.320 0.044 0.000 0.201 67 K C 0.551 177.051 176.600 -0.167 0.000 1.052 67 K CA 1.016 57.221 56.287 -0.138 0.000 0.969 67 K CB 0.014 32.431 32.500 -0.139 0.000 0.761 67 K HN 0.504 nan 8.250 nan 0.000 0.459 68 Q N 0.963 120.590 119.800 -0.288 0.000 2.230 68 Q HA 0.195 4.561 4.340 0.044 0.000 0.253 68 Q C -0.764 175.128 176.000 -0.180 0.000 0.919 68 Q CA -0.383 55.245 55.803 -0.292 0.000 0.908 68 Q CB 1.691 30.092 28.738 -0.562 0.000 1.245 68 Q HN 0.074 nan 8.270 nan 0.000 0.437 69 Q N 1.664 121.423 119.800 -0.068 0.000 2.535 69 Q HA 0.061 4.427 4.340 0.044 0.000 0.228 69 Q C 0.028 176.084 176.000 0.093 0.000 1.062 69 Q CA 0.001 55.808 55.803 0.006 0.000 0.967 69 Q CB 0.310 29.053 28.738 0.007 0.000 1.273 69 Q HN 0.822 nan 8.270 nan 0.000 0.554 70 N N 0.087 118.858 118.700 0.118 0.000 2.740 70 N HA -0.245 4.521 4.740 0.044 0.000 0.248 70 N C -1.721 173.955 175.510 0.276 0.000 1.062 70 N CA 1.186 54.334 53.050 0.163 0.000 0.704 70 N CB -1.981 36.579 38.487 0.122 0.000 0.968 70 N HN 0.696 nan 8.380 nan 0.000 0.547 71 H N -0.969 118.145 119.070 0.073 0.000 2.717 71 H HA 0.355 4.934 4.556 0.038 0.000 0.366 71 H C -1.100 174.301 175.328 0.121 0.000 1.132 71 H CA -0.879 55.229 56.048 0.101 0.000 1.180 71 H CB 1.435 31.225 29.762 0.047 0.000 1.678 71 H HN 0.256 nan 8.280 nan 0.000 0.537 72 Y N 4.306 124.646 120.300 0.065 0.000 2.419 72 Y HA 0.359 4.931 4.550 0.036 0.000 0.328 72 Y C -2.738 173.092 175.900 -0.115 0.000 1.162 72 Y CA -2.055 56.016 58.100 -0.048 0.000 1.174 72 Y CB 1.522 39.907 38.460 -0.124 0.000 1.228 72 Y HN 0.405 nan 8.280 nan 0.000 0.473 73 P HA 0.209 nan 4.420 nan 0.000 0.289 73 P C -0.476 176.582 177.300 -0.403 0.000 1.300 73 P CA -0.142 62.341 63.100 -1.028 0.000 0.828 73 P CB 1.533 32.450 31.700 -1.306 0.000 1.235 74 D N -0.547 119.664 120.400 -0.315 0.000 2.106 74 D HA -0.099 4.568 4.640 0.044 0.000 0.191 74 D C 0.227 176.038 176.300 -0.814 0.000 0.997 74 D CA 1.962 55.682 54.000 -0.467 0.000 0.834 74 D CB -0.389 40.218 40.800 -0.321 0.000 0.956 74 D HN 0.352 nan 8.370 nan 0.000 0.448 75 F N -0.434 119.471 119.950 -0.075 0.000 2.529 75 F HA 0.346 4.900 4.527 0.046 0.000 0.320 75 F C 0.104 175.879 175.800 -0.042 0.000 1.118 75 F CA -0.751 57.229 58.000 -0.034 0.000 0.915 75 F CB 2.205 41.193 39.000 -0.021 0.000 1.161 75 F HN -0.482 nan 8.300 nan 0.000 0.445 76 T N 4.866 119.528 114.554 0.181 0.000 2.772 76 T HA 0.591 4.968 4.350 0.044 0.000 0.288 76 T C -0.729 174.102 174.700 0.220 0.000 0.994 76 T CA -0.433 61.799 62.100 0.221 0.000 0.951 76 T CB 0.586 69.653 68.868 0.331 0.000 0.933 76 T HN 0.147 nan 8.240 nan 0.000 0.447 77 L N 4.987 126.276 121.223 0.111 0.000 2.317 77 L HA 0.677 5.044 4.340 0.044 0.000 0.281 77 L C -0.633 176.390 176.870 0.255 0.000 1.024 77 L CA -0.770 54.124 54.840 0.090 0.000 0.810 77 L CB 0.652 42.606 42.059 -0.174 0.000 1.240 77 L HN 0.721 nan 8.230 nan 0.000 0.427 78 Y N 0.310 120.729 120.300 0.199 0.000 2.474 78 Y HA 0.551 5.126 4.550 0.042 0.000 0.326 78 Y C -1.223 174.654 175.900 -0.038 0.000 1.160 78 Y CA -1.395 56.748 58.100 0.070 0.000 1.056 78 Y CB 1.053 39.408 38.460 -0.175 0.000 1.330 78 Y HN 0.421 nan 8.280 nan 0.000 0.447 79 K N 4.592 124.887 120.400 -0.175 0.000 2.249 79 K HA 0.257 4.603 4.320 0.044 0.000 0.280 79 K C -2.188 174.371 176.600 -0.069 0.000 1.033 79 K CA -1.687 54.417 56.287 -0.305 0.000 0.946 79 K CB 1.351 33.617 32.500 -0.391 0.000 1.005 79 K HN 0.435 nan 8.250 nan 0.000 0.469 80 P HA -0.151 nan 4.420 nan 0.000 0.223 80 P C 1.059 178.370 177.300 0.018 0.000 1.151 80 P CA 1.043 64.169 63.100 0.044 0.000 0.787 80 P CB 0.179 31.875 31.700 -0.008 0.000 0.788 81 S N -1.272 114.407 115.700 -0.036 0.000 2.496 81 S HA 0.007 4.504 4.470 0.044 0.000 0.224 81 S C 0.785 175.361 174.600 -0.040 0.000 0.996 81 S CA 0.259 58.435 58.200 -0.039 0.000 0.927 81 S CB -0.619 62.548 63.200 -0.055 0.000 0.774 81 S HN 0.147 nan 8.310 nan 0.000 0.524 82 E N 2.169 122.341 120.200 -0.045 0.000 2.683 82 E HA 0.221 4.598 4.350 0.044 0.000 0.224 82 E C -2.254 174.313 176.600 -0.055 0.000 1.046 82 E CA -1.987 54.383 56.400 -0.050 0.000 0.811 82 E CB 1.494 31.159 29.700 -0.059 0.000 1.296 82 E HN 0.331 nan 8.360 nan 0.000 0.421 83 P HA -0.120 nan 4.420 nan 0.000 0.222 83 P C 0.213 177.363 177.300 -0.251 0.000 1.147 83 P CA 1.005 63.991 63.100 -0.190 0.000 0.790 83 P CB 0.222 31.817 31.700 -0.175 0.000 0.780 84 N N -0.271 118.330 118.700 -0.164 0.000 2.279 84 N HA 0.058 4.824 4.740 0.044 0.000 0.226 84 N C 0.435 175.859 175.510 -0.144 0.000 1.126 84 N CA -0.003 52.947 53.050 -0.166 0.000 0.846 84 N CB 0.165 38.591 38.487 -0.102 0.000 1.050 84 N HN -0.018 nan 8.380 nan 0.000 0.502 85 K N 0.562 120.881 120.400 -0.135 0.000 2.646 85 K HA 0.169 4.515 4.320 0.044 0.000 0.206 85 K C -0.358 176.185 176.600 -0.095 0.000 1.069 85 K CA -0.117 56.119 56.287 -0.084 0.000 1.067 85 K CB 0.613 33.100 32.500 -0.021 0.000 0.807 85 K HN 0.181 nan 8.250 nan 0.000 0.482 86 K N 1.329 121.583 120.400 -0.243 0.000 2.448 86 K HA 0.195 4.541 4.320 0.044 0.000 0.278 86 K C 0.253 176.720 176.600 -0.221 0.000 1.009 86 K CA 0.274 56.379 56.287 -0.303 0.000 0.995 86 K CB 0.711 32.733 32.500 -0.795 0.000 0.917 86 K HN 0.053 nan 8.250 nan 0.000 0.481 87 I N 2.077 122.534 120.570 -0.188 0.000 2.377 87 I HA 0.234 4.430 4.170 0.044 0.000 0.293 87 I C -0.043 175.928 176.117 -0.242 0.000 0.987 87 I CA -0.683 60.387 61.300 -0.384 0.000 1.185 87 I CB 1.740 39.296 38.000 -0.741 0.000 1.341 87 I HN 0.602 nan 8.210 nan 0.000 0.455 88 A N 8.130 130.730 122.820 -0.368 0.000 2.292 88 A HA 0.822 5.169 4.320 0.044 0.000 0.319 88 A C -0.528 176.887 177.584 -0.281 0.000 1.206 88 A CA -0.444 51.371 52.037 -0.370 0.000 0.835 88 A CB 0.527 19.144 19.000 -0.637 0.000 1.164 88 A HN 0.677 nan 8.150 nan 0.000 0.505 89 I N 1.980 122.473 120.570 -0.130 0.000 2.447 89 I HA 0.363 4.560 4.170 0.044 0.000 0.287 89 I C -1.295 174.891 176.117 0.116 0.000 1.023 89 I CA -0.497 60.849 61.300 0.076 0.000 1.083 89 I CB 2.199 40.295 38.000 0.160 0.000 1.245 89 I HN 0.589 nan 8.210 nan 0.000 0.434 90 D N 5.930 126.426 120.400 0.161 0.000 2.646 90 D HA 0.574 5.240 4.640 0.044 0.000 0.245 90 D C -0.833 175.583 176.300 0.193 0.000 1.099 90 D CA -0.286 53.820 54.000 0.177 0.000 0.849 90 D CB 2.277 43.230 40.800 0.256 0.000 1.448 90 D HN 0.300 nan 8.370 nan 0.000 0.489 91 I N 3.421 124.124 120.570 0.222 0.000 2.331 91 I HA 0.325 4.521 4.170 0.044 0.000 0.292 91 I C 0.138 176.375 176.117 0.199 0.000 0.998 91 I CA -0.545 60.885 61.300 0.217 0.000 1.267 91 I CB 0.759 38.949 38.000 0.317 0.000 1.386 91 I HN -0.025 nan 8.210 nan 0.000 0.476 92 K N 4.537 125.019 120.400 0.138 0.000 2.375 92 K HA 0.702 5.049 4.320 0.044 0.000 0.249 92 K C -0.818 175.980 176.600 0.331 0.000 0.942 92 K CA -0.740 55.665 56.287 0.197 0.000 0.806 92 K CB 2.463 35.022 32.500 0.098 0.000 1.227 92 K HN 0.463 nan 8.250 nan 0.000 0.430 93 T N 0.157 115.008 114.554 0.495 0.000 2.903 93 T HA 0.576 4.952 4.350 0.044 0.000 0.299 93 T C -0.790 174.166 174.700 0.426 0.000 1.093 93 T CA -0.474 61.957 62.100 0.550 0.000 1.002 93 T CB 2.279 71.451 68.868 0.507 0.000 1.127 93 T HN 0.593 nan 8.240 nan 0.000 0.488 94 T N 0.971 115.681 114.554 0.260 0.000 2.739 94 T HA 0.653 5.030 4.350 0.044 0.000 0.303 94 T C -2.075 172.546 174.700 -0.132 0.000 1.389 94 T CA -0.696 61.376 62.100 -0.047 0.000 1.001 94 T CB 1.040 69.565 68.868 -0.571 0.000 1.436 94 T HN 0.605 nan 8.240 nan 0.000 0.500 95 Y N -0.281 119.789 120.300 -0.383 0.000 2.602 95 Y HA 0.856 5.430 4.550 0.038 0.000 0.342 95 Y C -0.263 175.417 175.900 -0.368 0.000 1.029 95 Y CA -0.781 56.902 58.100 -0.695 0.000 1.080 95 Y CB 1.439 39.452 38.460 -0.744 0.000 1.284 95 Y HN 0.731 nan 8.280 nan 0.000 0.485 96 T N -1.215 113.150 114.554 -0.316 0.000 2.916 96 T HA 0.398 4.774 4.350 0.044 0.000 0.292 96 T C -0.336 174.407 174.700 0.072 0.000 1.055 96 T CA -0.939 61.038 62.100 -0.207 0.000 1.009 96 T CB 1.734 70.524 68.868 -0.129 0.000 1.118 96 T HN 0.751 nan 8.240 nan 0.000 0.497 97 N N 0.164 118.916 118.700 0.086 0.000 2.402 97 N HA 0.164 4.930 4.740 0.044 0.000 0.174 97 N C 0.115 175.667 175.510 0.070 0.000 1.027 97 N CA 0.546 53.672 53.050 0.127 0.000 0.891 97 N CB 0.196 38.760 38.487 0.128 0.000 1.016 97 N HN 0.541 nan 8.380 nan 0.000 0.439 98 K N 0.205 120.629 120.400 0.040 0.000 2.350 98 K HA 0.244 4.591 4.320 0.044 0.000 0.241 98 K C 0.617 177.225 176.600 0.013 0.000 0.994 98 K CA -0.554 55.750 56.287 0.030 0.000 0.839 98 K CB 2.013 34.530 32.500 0.029 0.000 1.244 98 K HN -0.232 nan 8.250 nan 0.000 0.443 99 E N 0.479 120.683 120.200 0.007 0.000 2.153 99 E HA -0.149 4.228 4.350 0.044 0.000 0.194 99 E C 0.163 176.760 176.600 -0.005 0.000 0.988 99 E CA 1.169 57.563 56.400 -0.011 0.000 0.811 99 E CB 0.095 29.785 29.700 -0.017 0.000 0.746 99 E HN 0.360 nan 8.360 nan 0.000 0.466 100 N N 1.338 120.046 118.700 0.014 0.000 2.389 100 N HA 0.079 4.845 4.740 0.044 0.000 0.260 100 N C -0.540 175.052 175.510 0.136 0.000 1.191 100 N CA 0.086 53.158 53.050 0.038 0.000 0.885 100 N CB 0.573 39.043 38.487 -0.029 0.000 1.162 100 N HN 0.254 nan 8.380 nan 0.000 0.512 101 E N 0.221 120.490 120.200 0.115 0.000 2.280 101 E HA 0.262 4.638 4.350 0.044 0.000 0.261 101 E C -0.100 176.528 176.600 0.047 0.000 1.088 101 E CA -0.524 55.940 56.400 0.106 0.000 0.915 101 E CB 1.607 31.321 29.700 0.025 0.000 1.141 101 E HN -0.055 nan 8.360 nan 0.000 0.433 102 K N 1.382 121.686 120.400 -0.160 0.000 2.237 102 K HA 0.302 4.648 4.320 0.044 0.000 0.270 102 K C 0.192 176.667 176.600 -0.209 0.000 1.015 102 K CA -0.041 56.004 56.287 -0.404 0.000 0.949 102 K CB 0.428 32.400 32.500 -0.880 0.000 0.976 102 K HN 0.435 nan 8.250 nan 0.000 0.472 103 I N -1.487 118.991 120.570 -0.154 0.000 3.294 103 I HA 0.620 4.816 4.170 0.044 0.000 0.311 103 I C -1.215 174.922 176.117 0.033 0.000 1.111 103 I CA -1.210 60.008 61.300 -0.137 0.000 0.976 103 I CB 2.224 40.047 38.000 -0.293 0.000 1.260 103 I HN 0.591 nan 8.210 nan 0.000 0.474 104 K N 0.870 121.189 120.400 -0.135 0.000 2.587 104 K HA 0.590 4.936 4.320 0.044 0.000 0.276 104 K C -2.171 174.298 176.600 -0.218 0.000 0.956 104 K CA -0.709 55.620 56.287 0.070 0.000 0.857 104 K CB 1.724 34.351 32.500 0.212 0.000 1.431 104 K HN 0.550 nan 8.250 nan 0.000 0.420 105 F N 0.430 120.494 119.950 0.190 0.000 2.594 105 F HA 0.510 5.057 4.527 0.034 0.000 0.335 105 F C 0.191 176.070 175.800 0.131 0.000 1.058 105 F CA -0.659 57.429 58.000 0.147 0.000 0.981 105 F CB 2.381 41.486 39.000 0.174 0.000 1.289 105 F HN 0.638 nan 8.300 nan 0.000 0.490 106 T N -0.132 114.609 114.554 0.311 0.000 2.837 106 T HA 0.547 4.924 4.350 0.044 0.000 0.285 106 T C -0.223 174.591 174.700 0.190 0.000 0.984 106 T CA -0.638 61.577 62.100 0.190 0.000 1.049 106 T CB 0.867 69.816 68.868 0.135 0.000 0.947 106 T HN 0.545 nan 8.240 nan 0.000 0.472 107 L N 2.389 123.672 121.223 0.100 0.000 3.141 107 L HA 0.497 4.863 4.340 0.044 0.000 0.267 107 L C 1.217 178.113 176.870 0.042 0.000 1.281 107 L CA -0.431 54.465 54.840 0.093 0.000 1.037 107 L CB -0.592 41.513 42.059 0.077 0.000 1.407 107 L HN 1.253 nan 8.230 nan 0.000 0.566 108 G N -0.295 108.524 108.800 0.031 0.000 2.746 108 G HA2 -0.107 3.879 3.960 0.044 0.000 0.685 108 G HA3 -0.107 3.879 3.960 0.044 0.000 0.685 108 G C 0.135 174.936 174.900 -0.165 0.000 1.350 108 G CA -0.675 44.414 45.100 -0.018 0.000 0.837 108 G HN 0.396 nan 8.290 nan 0.000 0.564 109 G N -0.871 107.776 108.800 -0.254 0.000 2.484 109 G HA2 0.521 4.507 3.960 0.044 0.000 0.235 109 G HA3 0.521 4.507 3.960 0.044 0.000 0.235 109 G C 0.689 175.335 174.900 -0.423 0.000 1.282 109 G CA 0.823 45.699 45.100 -0.372 0.000 0.857 109 G HN 1.817 nan 8.290 nan 0.000 0.571 110 Y N -1.354 118.749 120.300 -0.329 0.000 2.449 110 Y HA 0.239 4.817 4.550 0.048 0.000 0.254 110 Y C 1.983 177.744 175.900 -0.231 0.000 1.140 110 Y CA 0.473 58.410 58.100 -0.272 0.000 1.272 110 Y CB -0.061 38.370 38.460 -0.049 0.000 1.114 110 Y HN 0.467 nan 8.280 nan 0.000 0.525 111 T N -2.931 111.426 114.554 -0.329 0.000 3.044 111 T HA 0.243 4.619 4.350 0.044 0.000 0.260 111 T C 1.112 175.647 174.700 -0.275 0.000 1.019 111 T CA 0.317 62.276 62.100 -0.235 0.000 0.921 111 T CB -0.351 68.376 68.868 -0.235 0.000 1.053 111 T HN 0.386 nan 8.240 nan 0.000 0.533 112 S N 2.227 117.678 115.700 -0.416 0.000 2.970 112 S HA 0.228 4.725 4.470 0.044 0.000 0.165 112 S C 1.507 175.888 174.600 -0.365 0.000 0.813 112 S CA 0.197 58.180 58.200 -0.362 0.000 1.195 112 S CB -1.158 61.835 63.200 -0.345 0.000 0.633 112 S HN 0.387 nan 8.310 nan 0.000 0.543 113 F N 2.573 122.397 119.950 -0.209 0.000 2.333 113 F HA 0.165 4.714 4.527 0.036 0.000 0.300 113 F C 2.124 177.606 175.800 -0.530 0.000 1.083 113 F CA 0.487 58.340 58.000 -0.245 0.000 1.395 113 F CB -1.088 37.843 39.000 -0.115 0.000 1.056 113 F HN 0.397 nan 8.300 nan 0.000 0.529 114 I N -0.738 119.385 120.570 -0.745 0.000 2.928 114 I HA 0.039 4.236 4.170 0.044 0.000 0.266 114 I C 1.964 177.842 176.117 -0.397 0.000 1.234 114 I CA 0.963 61.847 61.300 -0.694 0.000 1.483 114 I CB -0.285 37.380 38.000 -0.558 0.000 1.097 114 I HN 0.069 nan 8.210 nan 0.000 0.455 115 R N 0.720 121.048 120.500 -0.288 0.000 2.307 115 R HA 0.238 4.605 4.340 0.044 0.000 0.200 115 R C 0.065 176.303 176.300 -0.104 0.000 0.893 115 R CA -0.028 55.980 56.100 -0.153 0.000 1.042 115 R CB 0.084 30.320 30.300 -0.105 0.000 1.059 115 R HN 0.307 nan 8.270 nan 0.000 0.530 116 N N 0.679 119.315 118.700 -0.107 0.000 2.480 116 N HA 0.020 4.787 4.740 0.044 0.000 0.289 116 N C -0.170 175.355 175.510 0.024 0.000 1.073 116 N CA -0.212 52.820 53.050 -0.030 0.000 0.885 116 N CB 1.427 39.901 38.487 -0.021 0.000 1.421 116 N HN -0.198 nan 8.380 nan 0.000 0.503 117 N N 1.991 120.734 118.700 0.071 0.000 2.132 117 N HA -0.179 4.588 4.740 0.044 0.000 0.191 117 N C 0.659 176.292 175.510 0.204 0.000 1.015 117 N CA 2.458 55.609 53.050 0.169 0.000 0.864 117 N CB 0.173 38.758 38.487 0.163 0.000 1.006 117 N HN 0.697 nan 8.380 nan 0.000 0.430 118 T N -3.723 110.913 114.554 0.136 0.000 3.228 118 T HA 0.227 4.603 4.350 0.044 0.000 0.278 118 T C 0.202 174.954 174.700 0.087 0.000 1.014 118 T CA -0.564 61.614 62.100 0.131 0.000 0.904 118 T CB 0.171 69.100 68.868 0.101 0.000 1.110 118 T HN -0.005 nan 8.240 nan 0.000 0.541 119 K N 2.115 122.564 120.400 0.081 0.000 2.285 119 K HA 0.243 4.590 4.320 0.044 0.000 0.286 119 K C -0.378 176.231 176.600 0.015 0.000 1.072 119 K CA -0.195 56.105 56.287 0.022 0.000 0.913 119 K CB 0.059 32.553 32.500 -0.009 0.000 1.067 119 K HN 0.242 nan 8.250 nan 0.000 0.479 120 N N 2.045 120.641 118.700 -0.174 0.000 2.740 120 N HA -0.245 4.522 4.740 0.044 0.000 0.248 120 N C -1.056 174.284 175.510 -0.283 0.000 1.062 120 N CA 0.853 53.661 53.050 -0.402 0.000 0.704 120 N CB -0.996 37.441 38.487 -0.083 0.000 0.968 120 N HN 0.563 nan 8.380 nan 0.000 0.547 121 I N -1.672 118.749 120.570 -0.249 0.000 2.722 121 I HA 0.282 4.478 4.170 0.044 0.000 0.295 121 I C 1.004 177.236 176.117 0.191 0.000 1.161 121 I CA -0.959 60.374 61.300 0.055 0.000 1.032 121 I CB 1.515 39.594 38.000 0.133 0.000 1.244 121 I HN -0.175 nan 8.210 nan 0.000 0.421 122 V N 6.066 126.124 119.914 0.240 0.000 2.343 122 V HA -0.165 3.981 4.120 0.044 0.000 0.247 122 V C 0.093 176.148 176.094 -0.065 0.000 1.051 122 V CA 1.623 63.998 62.300 0.125 0.000 1.036 122 V CB -0.857 31.021 31.823 0.092 0.000 0.654 122 V HN 0.610 nan 8.190 nan 0.000 0.451 123 Y N -1.757 118.681 120.300 0.230 0.000 2.524 123 Y HA 0.517 5.093 4.550 0.044 0.000 0.344 123 Y C -2.371 173.675 175.900 0.243 0.000 1.012 123 Y CA -3.145 55.033 58.100 0.130 0.000 1.068 123 Y CB 1.032 39.430 38.460 -0.103 0.000 1.249 123 Y HN -0.066 nan 8.280 nan 0.000 0.468 124 P HA -0.142 nan 4.420 nan 0.000 0.263 124 P C 0.527 178.079 177.300 0.421 0.000 1.168 124 P CA 0.641 63.919 63.100 0.297 0.000 0.759 124 P CB 0.302 32.119 31.700 0.195 0.000 0.782 125 F N 4.341 124.477 119.950 0.310 0.000 2.161 125 F HA -0.237 4.315 4.527 0.042 0.000 0.300 125 F C 1.609 177.632 175.800 0.372 0.000 1.089 125 F CA 2.057 60.290 58.000 0.388 0.000 1.282 125 F CB -0.249 38.928 39.000 0.294 0.000 1.010 125 F HN 0.309 nan 8.300 nan 0.000 0.485 126 D N -0.474 120.133 120.400 0.346 0.000 2.378 126 D HA -0.159 4.507 4.640 0.044 0.000 0.227 126 D C 1.443 177.775 176.300 0.052 0.000 1.012 126 D CA 0.704 54.810 54.000 0.177 0.000 0.905 126 D CB -0.925 39.986 40.800 0.184 0.000 0.895 126 D HN 0.481 nan 8.370 nan 0.000 0.532 127 Q N -1.104 118.698 119.800 0.003 0.000 2.424 127 Q HA 0.060 4.426 4.340 0.044 0.000 0.204 127 Q C -0.325 175.472 176.000 -0.338 0.000 0.933 127 Q CA 0.172 55.860 55.803 -0.191 0.000 0.929 127 Q CB 0.199 28.753 28.738 -0.307 0.000 1.037 127 Q HN 0.389 nan 8.270 nan 0.000 0.511 128 Y N 0.415 120.594 120.300 -0.202 0.000 2.308 128 Y HA 0.153 4.731 4.550 0.047 0.000 0.329 128 Y C 1.158 176.882 175.900 -0.292 0.000 1.111 128 Y CA -0.600 57.311 58.100 -0.316 0.000 1.179 128 Y CB 0.786 38.950 38.460 -0.494 0.000 1.201 128 Y HN 0.026 nan 8.280 nan 0.000 0.483 129 I N -0.699 119.791 120.570 -0.133 0.000 4.139 129 I HA 0.696 4.893 4.170 0.044 0.000 0.335 129 I C 0.210 176.276 176.117 -0.084 0.000 1.327 129 I CA -0.044 61.209 61.300 -0.079 0.000 1.112 129 I CB 0.468 38.440 38.000 -0.047 0.000 1.058 129 I HN 0.432 nan 8.210 nan 0.000 0.396 130 A N 0.912 123.575 122.820 -0.261 0.000 2.547 130 A HA 0.679 5.026 4.320 0.044 0.000 0.297 130 A C -1.449 175.758 177.584 -0.627 0.000 1.056 130 A CA -0.383 51.484 52.037 -0.284 0.000 0.688 130 A CB 0.952 19.757 19.000 -0.325 0.000 1.282 130 A HN 0.367 nan 8.150 nan 0.000 0.400 131 H N 1.590 120.637 119.070 -0.040 0.000 2.953 131 H HA 0.280 4.861 4.556 0.043 0.000 0.290 131 H C -1.516 173.952 175.328 0.234 0.000 1.113 131 H CA -0.250 55.830 56.048 0.054 0.000 1.454 131 H CB 0.656 30.539 29.762 0.200 0.000 1.525 131 H HN 0.660 nan 8.280 nan 0.000 0.505 132 W N 3.202 124.563 121.300 0.102 0.000 2.496 132 W HA 0.368 5.052 4.660 0.040 0.000 0.327 132 W C 0.057 176.612 176.519 0.060 0.000 1.086 132 W CA -0.938 56.435 57.345 0.047 0.000 1.222 132 W CB 0.976 30.423 29.460 -0.022 0.000 1.304 132 W HN 0.331 nan 8.180 nan 0.000 0.547 133 I N 4.525 125.253 120.570 0.263 0.000 2.336 133 I HA 0.297 4.494 4.170 0.044 0.000 0.292 133 I C -0.046 176.055 176.117 -0.027 0.000 0.991 133 I CA -1.165 60.204 61.300 0.115 0.000 1.227 133 I CB 1.036 39.079 38.000 0.072 0.000 1.366 133 I HN 0.199 nan 8.210 nan 0.000 0.466 134 I N 5.375 125.890 120.570 -0.092 0.000 2.297 134 I HA 0.323 4.519 4.170 0.044 0.000 0.291 134 I C 0.735 176.534 176.117 -0.530 0.000 1.033 134 I CA -0.158 60.965 61.300 -0.296 0.000 1.253 134 I CB 1.399 39.309 38.000 -0.150 0.000 1.396 134 I HN 0.619 nan 8.210 nan 0.000 0.476 135 G N 5.956 114.052 108.800 -1.174 0.000 2.335 135 G HA2 0.519 4.506 3.960 0.044 0.000 0.316 135 G HA3 0.519 4.506 3.960 0.044 0.000 0.316 135 G C -1.320 172.984 174.900 -0.993 0.000 1.129 135 G CA -0.225 44.046 45.100 -1.382 0.000 0.899 135 G HN 0.370 nan 8.290 nan 0.000 0.448 136 Y N 1.227 121.350 120.300 -0.295 0.000 2.377 136 Y HA 0.515 5.092 4.550 0.045 0.000 0.339 136 Y C 0.088 175.988 175.900 -0.000 0.000 1.011 136 Y CA -0.625 57.322 58.100 -0.255 0.000 1.093 136 Y CB 2.674 40.790 38.460 -0.573 0.000 1.201 136 Y HN 0.351 nan 8.280 nan 0.000 0.455 137 V N 4.529 124.499 119.914 0.094 0.000 2.531 137 V HA 0.410 4.556 4.120 0.044 0.000 0.301 137 V C -1.110 175.014 176.094 0.049 0.000 1.034 137 V CA -1.164 61.176 62.300 0.066 0.000 0.865 137 V CB 0.885 32.712 31.823 0.006 0.000 0.995 137 V HN 0.644 nan 8.190 nan 0.000 0.424 138 Y N 1.049 121.382 120.300 0.054 0.000 2.524 138 Y HA 0.847 5.419 4.550 0.037 0.000 0.344 138 Y C -0.077 175.906 175.900 0.138 0.000 1.012 138 Y CA -1.106 57.045 58.100 0.084 0.000 1.068 138 Y CB 1.627 40.199 38.460 0.186 0.000 1.249 138 Y HN 0.423 nan 8.280 nan 0.000 0.468 139 T N 4.067 118.723 114.554 0.170 0.000 2.744 139 T HA 0.364 4.740 4.350 0.044 0.000 0.291 139 T C 0.008 174.868 174.700 0.266 0.000 0.957 139 T CA -0.705 61.465 62.100 0.116 0.000 1.002 139 T CB 0.217 69.145 68.868 0.101 0.000 0.919 139 T HN 0.547 nan 8.240 nan 0.000 0.468 140 R N 1.687 122.312 120.500 0.208 0.000 2.679 140 R HA 0.279 4.646 4.340 0.044 0.000 0.268 140 R C 0.490 176.892 176.300 0.170 0.000 1.044 140 R CA -0.369 55.881 56.100 0.250 0.000 1.105 140 R CB 0.397 30.777 30.300 0.133 0.000 0.989 140 R HN 0.529 nan 8.270 nan 0.000 0.447 141 V N 0.100 120.096 119.914 0.138 0.000 2.953 141 V HA 0.283 4.430 4.120 0.044 0.000 0.304 141 V C 1.154 177.279 176.094 0.052 0.000 1.073 141 V CA 0.008 62.352 62.300 0.073 0.000 1.064 141 V CB 1.292 33.132 31.823 0.029 0.000 1.047 141 V HN 0.927 nan 8.190 nan 0.000 0.478 142 A N 1.861 124.703 122.820 0.036 0.000 2.015 142 A HA 0.046 4.393 4.320 0.044 0.000 0.219 142 A C 1.574 179.169 177.584 0.017 0.000 1.163 142 A CA 1.367 53.421 52.037 0.028 0.000 0.646 142 A CB -0.831 18.184 19.000 0.024 0.000 0.806 142 A HN 1.388 nan 8.150 nan 0.000 0.448 143 T N -1.206 113.355 114.554 0.012 0.000 2.853 143 T HA 0.261 4.638 4.350 0.044 0.000 0.298 143 T C 0.299 175.001 174.700 0.003 0.000 0.978 143 T CA -0.149 61.954 62.100 0.005 0.000 1.152 143 T CB 0.252 69.120 68.868 -0.001 0.000 0.914 143 T HN 0.352 nan 8.240 nan 0.000 0.539 144 R N 2.671 123.172 120.500 0.001 0.000 2.696 144 R HA 0.273 4.640 4.340 0.044 0.000 0.355 144 R C 0.084 176.383 176.300 -0.002 0.000 1.138 144 R CA -0.169 55.930 56.100 -0.002 0.000 1.059 144 R CB 0.257 30.555 30.300 -0.003 0.000 1.380 144 R HN 0.586 nan 8.270 nan 0.000 0.578 145 K N 0.354 120.753 120.400 -0.001 0.000 3.262 145 K HA 0.111 4.457 4.320 0.044 0.000 0.166 145 K C -0.486 176.116 176.600 0.002 0.000 1.091 145 K CA -0.201 56.087 56.287 0.000 0.000 0.798 145 K CB 1.164 33.665 32.500 0.001 0.000 0.953 145 K HN 0.120 nan 8.250 nan 0.000 0.588 146 S N -0.667 115.033 115.700 -0.000 0.000 2.612 146 S HA 0.083 4.580 4.470 0.044 0.000 0.253 146 S C 0.637 175.249 174.600 0.020 0.000 1.346 146 S CA -0.694 57.507 58.200 0.002 0.000 0.976 146 S CB 1.091 64.286 63.200 -0.008 0.000 0.949 146 S HN 0.213 nan 8.310 nan 0.000 0.584 147 S N -0.638 115.088 115.700 0.043 0.000 2.549 147 S HA 0.207 4.704 4.470 0.044 0.000 0.283 147 S C 0.360 174.992 174.600 0.054 0.000 1.320 147 S CA -0.591 57.653 58.200 0.072 0.000 1.058 147 S CB -0.547 62.760 63.200 0.178 0.000 0.882 147 S HN 0.598 nan 8.310 nan 0.000 0.498 148 L N 4.204 125.439 121.223 0.019 0.000 2.857 148 L HA 0.283 4.649 4.340 0.044 0.000 0.249 148 L C 0.687 177.535 176.870 -0.036 0.000 1.172 148 L CA -0.224 54.619 54.840 0.005 0.000 0.980 148 L CB -0.127 41.931 42.059 -0.001 0.000 1.299 148 L HN 0.622 nan 8.230 nan 0.000 0.535 149 K N -0.485 119.853 120.400 -0.103 0.000 2.280 149 K HA 0.664 5.010 4.320 0.044 0.000 0.234 149 K C -0.243 176.135 176.600 -0.371 0.000 1.028 149 K CA -0.572 55.571 56.287 -0.241 0.000 0.882 149 K CB 1.425 33.721 32.500 -0.340 0.000 1.194 149 K HN -0.118 nan 8.250 nan 0.000 0.458 150 T N -2.095 112.177 114.554 -0.468 0.000 2.949 150 T HA 0.567 4.944 4.350 0.044 0.000 0.287 150 T C -0.855 173.460 174.700 -0.642 0.000 1.034 150 T CA -0.581 61.228 62.100 -0.485 0.000 1.018 150 T CB 0.532 69.118 68.868 -0.470 0.000 1.135 150 T HN 0.528 nan 8.240 nan 0.000 0.532 151 Y N 0.161 120.350 120.300 -0.186 0.000 2.609 151 Y HA 0.554 5.130 4.550 0.042 0.000 0.342 151 Y C 0.110 175.942 175.900 -0.114 0.000 1.058 151 Y CA -1.200 56.829 58.100 -0.118 0.000 1.055 151 Y CB 1.865 40.275 38.460 -0.084 0.000 1.292 151 Y HN 1.016 nan 8.280 nan 0.000 0.476 152 N N -0.680 118.081 118.700 0.101 0.000 2.518 152 N HA 0.378 5.144 4.740 0.044 0.000 0.284 152 N C -0.077 175.460 175.510 0.045 0.000 1.230 152 N CA -0.728 52.344 53.050 0.038 0.000 0.941 152 N CB 0.823 39.318 38.487 0.014 0.000 1.219 152 N HN 0.630 nan 8.380 nan 0.000 0.560 153 I N -0.494 120.090 120.570 0.024 0.000 2.700 153 I HA -0.150 4.046 4.170 0.044 0.000 0.261 153 I C 0.844 176.970 176.117 0.016 0.000 1.219 153 I CA 0.690 62.001 61.300 0.019 0.000 1.463 153 I CB -0.446 37.564 38.000 0.016 0.000 1.092 153 I HN 0.512 nan 8.210 nan 0.000 0.452 154 N N 0.848 119.560 118.700 0.020 0.000 2.398 154 N HA -0.017 4.749 4.740 0.044 0.000 0.188 154 N C 0.628 176.149 175.510 0.018 0.000 1.122 154 N CA 0.551 53.611 53.050 0.017 0.000 0.866 154 N CB 0.227 38.724 38.487 0.016 0.000 0.970 154 N HN 0.519 nan 8.380 nan 0.000 0.462 155 E N 0.139 120.356 120.200 0.027 0.000 2.558 155 E HA 0.205 4.581 4.350 0.044 0.000 0.205 155 E C 1.326 177.892 176.600 -0.057 0.000 1.006 155 E CA -0.200 56.216 56.400 0.027 0.000 0.961 155 E CB 0.444 30.224 29.700 0.133 0.000 1.044 155 E HN 0.163 nan 8.360 nan 0.000 0.465 156 L N 0.826 122.014 121.223 -0.058 0.000 2.089 156 L HA -0.251 4.115 4.340 0.044 0.000 0.213 156 L C 1.528 178.324 176.870 -0.124 0.000 1.079 156 L CA 1.607 56.389 54.840 -0.097 0.000 0.758 156 L CB -0.349 41.686 42.059 -0.039 0.000 0.891 156 L HN 0.283 nan 8.230 nan 0.000 0.433 157 N N -0.897 117.754 118.700 -0.082 0.000 2.398 157 N HA -0.069 4.698 4.740 0.044 0.000 0.188 157 N C 1.050 176.504 175.510 -0.093 0.000 1.122 157 N CA -0.003 53.002 53.050 -0.075 0.000 0.866 157 N CB 0.277 38.741 38.487 -0.037 0.000 0.970 157 N HN 0.393 nan 8.380 nan 0.000 0.462 158 E N 0.432 120.555 120.200 -0.128 0.000 2.452 158 E HA 0.145 4.521 4.350 0.044 0.000 0.197 158 E C -0.033 176.426 176.600 -0.236 0.000 1.022 158 E CA -0.032 56.300 56.400 -0.113 0.000 0.890 158 E CB 0.606 30.295 29.700 -0.017 0.000 0.918 158 E HN 0.306 nan 8.360 nan 0.000 0.496 159 I N 3.922 124.229 120.570 -0.440 0.000 2.494 159 I HA 0.058 4.254 4.170 0.044 0.000 0.289 159 I C -2.141 173.806 176.117 -0.284 0.000 1.106 159 I CA -1.925 59.026 61.300 -0.580 0.000 1.369 159 I CB 0.160 37.755 38.000 -0.675 0.000 1.410 159 I HN -0.207 nan 8.210 nan 0.000 0.523 160 P HA 0.096 nan 4.420 nan 0.000 0.267 160 P C -0.780 176.406 177.300 -0.190 0.000 1.209 160 P CA -0.139 62.879 63.100 -0.137 0.000 0.763 160 P CB 0.409 32.070 31.700 -0.066 0.000 0.816 161 K N 4.907 125.152 120.400 -0.259 0.000 2.172 161 K HA 0.251 4.598 4.320 0.044 0.000 0.276 161 K C -1.415 174.925 176.600 -0.434 0.000 1.013 161 K CA -1.519 54.495 56.287 -0.454 0.000 0.913 161 K CB 0.656 32.754 32.500 -0.670 0.000 1.055 161 K HN 0.347 nan 8.250 nan 0.000 0.461 162 P HA -0.009 nan 4.420 nan 0.000 0.255 162 P C -1.282 175.969 177.300 -0.081 0.000 1.301 162 P CA 0.352 63.328 63.100 -0.206 0.000 0.817 162 P CB -0.005 31.615 31.700 -0.134 0.000 1.259 163 Y N -3.798 116.516 120.300 0.022 0.000 2.588 163 Y HA 0.580 5.154 4.550 0.041 0.000 0.343 163 Y C 0.975 176.932 175.900 0.094 0.000 1.065 163 Y CA -1.383 56.792 58.100 0.125 0.000 1.038 163 Y CB 0.739 39.299 38.460 0.167 0.000 1.297 163 Y HN -0.476 nan 8.280 nan 0.000 0.467 164 K N 0.927 121.523 120.400 0.327 0.000 2.244 164 K HA 0.463 4.809 4.320 0.044 0.000 0.200 164 K C 0.105 176.851 176.600 0.244 0.000 1.052 164 K CA 0.628 57.035 56.287 0.200 0.000 0.980 164 K CB 0.537 33.119 32.500 0.136 0.000 0.838 164 K HN 1.014 nan 8.250 nan 0.000 0.481 165 G N 0.091 109.060 108.800 0.282 0.000 2.732 165 G HA2 0.465 4.452 3.960 0.044 0.000 0.296 165 G HA3 0.465 4.452 3.960 0.044 0.000 0.296 165 G C -1.814 173.147 174.900 0.102 0.000 1.448 165 G CA -0.492 44.701 45.100 0.155 0.000 0.911 165 G HN -0.097 nan 8.290 nan 0.000 0.528 166 V N 1.116 121.020 119.914 -0.017 0.000 2.638 166 V HA 0.598 4.744 4.120 0.044 0.000 0.306 166 V C -0.357 175.661 176.094 -0.127 0.000 1.052 166 V CA -0.892 61.351 62.300 -0.096 0.000 0.885 166 V CB 1.965 33.633 31.823 -0.258 0.000 0.999 166 V HN 0.763 nan 8.190 nan 0.000 0.424 167 K N 2.579 122.874 120.400 -0.175 0.000 2.318 167 K HA 0.855 5.201 4.320 0.044 0.000 0.249 167 K C -1.470 175.052 176.600 -0.129 0.000 0.942 167 K CA -0.826 55.321 56.287 -0.233 0.000 0.808 167 K CB 2.921 35.026 32.500 -0.657 0.000 1.189 167 K HN 0.403 nan 8.250 nan 0.000 0.428 168 V N 3.842 123.743 119.914 -0.022 0.000 2.789 168 V HA 0.729 4.876 4.120 0.044 0.000 0.311 168 V C -1.812 174.382 176.094 0.167 0.000 1.073 168 V CA -0.599 61.581 62.300 -0.201 0.000 0.921 168 V CB 1.321 32.868 31.823 -0.460 0.000 1.009 168 V HN 0.714 nan 8.190 nan 0.000 0.426 169 F N 4.359 124.273 119.950 -0.059 0.000 2.643 169 F HA 0.803 5.359 4.527 0.047 0.000 0.314 169 F C -1.602 174.066 175.800 -0.220 0.000 1.096 169 F CA -1.373 56.593 58.000 -0.058 0.000 0.953 169 F CB 1.858 40.797 39.000 -0.102 0.000 1.345 169 F HN 0.514 nan 8.300 nan 0.000 0.468 170 L N 2.570 123.814 121.223 0.036 0.000 2.349 170 L HA 0.686 5.052 4.340 0.044 0.000 0.278 170 L C -1.303 175.555 176.870 -0.020 0.000 0.996 170 L CA -0.389 54.387 54.840 -0.106 0.000 0.825 170 L CB 1.579 43.442 42.059 -0.327 0.000 1.243 170 L HN 0.920 nan 8.230 nan 0.000 0.412 171 Q N 2.744 122.573 119.800 0.048 0.000 2.462 171 Q HA 0.362 4.728 4.340 0.044 0.000 0.285 171 Q C -1.641 174.325 176.000 -0.056 0.000 1.035 171 Q CA -0.591 55.171 55.803 -0.069 0.000 0.799 171 Q CB 2.250 30.950 28.738 -0.063 0.000 1.452 171 Q HN 0.593 nan 8.270 nan 0.000 0.404 172 D N 1.775 122.099 120.400 -0.127 0.000 2.399 172 D HA 0.017 4.683 4.640 0.044 0.000 0.241 172 D C 0.388 176.642 176.300 -0.077 0.000 1.133 172 D CA 0.054 54.055 54.000 0.002 0.000 0.890 172 D CB 1.144 41.873 40.800 -0.118 0.000 1.201 172 D HN 0.562 nan 8.370 nan 0.000 0.432 173 K N 2.615 123.046 120.400 0.053 0.000 2.026 173 K HA -0.134 4.213 4.320 0.044 0.000 0.208 173 K C 2.226 178.628 176.600 -0.330 0.000 1.048 173 K CA 1.124 57.390 56.287 -0.035 0.000 0.929 173 K CB -0.111 32.445 32.500 0.093 0.000 0.713 173 K HN 0.696 nan 8.250 nan 0.000 0.439 174 W N 0.674 121.623 121.300 -0.585 0.000 2.363 174 W HA -0.150 4.536 4.660 0.043 0.000 0.296 174 W C 1.262 177.554 176.519 -0.378 0.000 1.212 174 W CA 0.608 57.350 57.345 -1.005 0.000 1.260 174 W CB -0.811 28.244 29.460 -0.675 0.000 1.131 174 W HN -0.142 nan 8.180 nan 0.000 0.530 175 V N 3.297 122.634 119.914 -0.963 0.000 2.427 175 V HA -0.289 3.857 4.120 0.044 0.000 0.248 175 V C 2.413 178.261 176.094 -0.409 0.000 1.051 175 V CA 2.373 64.108 62.300 -0.941 0.000 1.048 175 V CB -0.769 30.446 31.823 -1.012 0.000 0.666 175 V HN 0.386 nan 8.190 nan 0.000 0.456 176 I N -1.380 119.017 120.570 -0.287 0.000 3.875 176 I HA 0.499 4.695 4.170 0.044 0.000 0.329 176 I C 0.995 177.103 176.117 -0.016 0.000 1.295 176 I CA -0.224 60.959 61.300 -0.195 0.000 1.129 176 I CB -0.275 37.663 38.000 -0.102 0.000 1.008 176 I HN 0.062 nan 8.210 nan 0.000 0.413 177 A N 1.666 124.533 122.820 0.077 0.000 2.477 177 A HA 0.618 4.965 4.320 0.044 0.000 0.246 177 A C 0.645 178.495 177.584 0.444 0.000 1.078 177 A CA 0.395 52.619 52.037 0.312 0.000 0.770 177 A CB -0.088 19.177 19.000 0.442 0.000 1.011 177 A HN 0.524 nan 8.150 nan 0.000 0.494 178 G N -0.078 108.972 108.800 0.415 0.000 2.795 178 G HA2 0.499 4.485 3.960 0.044 0.000 0.267 178 G HA3 0.499 4.485 3.960 0.044 0.000 0.267 178 G C -0.070 175.035 174.900 0.341 0.000 1.362 178 G CA 0.298 45.538 45.100 0.234 0.000 1.048 178 G HN 0.711 nan 8.290 nan 0.000 0.547 179 D N -1.553 118.889 120.400 0.070 0.000 2.431 179 D HA 0.126 4.792 4.640 0.044 0.000 0.213 179 D C 0.362 176.784 176.300 0.204 0.000 1.130 179 D CA -0.070 53.859 54.000 -0.119 0.000 0.834 179 D CB 0.073 40.607 40.800 -0.443 0.000 0.985 179 D HN 0.178 nan 8.370 nan 0.000 0.504 180 L N 0.958 122.380 121.223 0.332 0.000 2.346 180 L HA 0.674 5.040 4.340 0.044 0.000 0.276 180 L C 0.437 177.560 176.870 0.423 0.000 1.006 180 L CA -1.525 53.525 54.840 0.351 0.000 0.817 180 L CB 1.912 44.107 42.059 0.228 0.000 1.272 180 L HN -0.092 nan 8.230 nan 0.000 0.421 181 A N 1.745 124.832 122.820 0.444 0.000 2.587 181 A HA 0.238 4.585 4.320 0.044 0.000 0.233 181 A C 1.255 178.968 177.584 0.215 0.000 1.049 181 A CA 0.634 52.883 52.037 0.352 0.000 0.754 181 A CB 0.140 19.419 19.000 0.465 0.000 0.977 181 A HN 1.007 nan 8.150 nan 0.000 0.509 182 G N 0.373 109.247 108.800 0.123 0.000 2.683 182 G HA2 0.347 4.333 3.960 0.044 0.000 0.213 182 G HA3 0.347 4.333 3.960 0.044 0.000 0.213 182 G C 0.549 175.512 174.900 0.104 0.000 1.142 182 G CA 1.052 46.214 45.100 0.103 0.000 0.793 182 G HN 1.678 nan 8.290 nan 0.000 0.534 183 S N -2.505 113.267 115.700 0.120 0.000 2.570 183 S HA 0.651 5.148 4.470 0.044 0.000 0.270 183 S C 0.562 175.238 174.600 0.127 0.000 1.149 183 S CA 0.091 58.350 58.200 0.099 0.000 0.837 183 S CB 1.440 64.676 63.200 0.060 0.000 1.124 183 S HN 0.288 nan 8.310 nan 0.000 0.465 184 G N 1.741 110.600 108.800 0.099 0.000 2.695 184 G HA2 0.048 4.034 3.960 0.044 0.000 0.219 184 G HA3 0.048 4.034 3.960 0.044 0.000 0.219 184 G C 1.086 176.023 174.900 0.062 0.000 1.295 184 G CA 0.556 45.721 45.100 0.108 0.000 0.882 184 G HN 0.829 nan 8.290 nan 0.000 0.570 185 N N 1.289 120.009 118.700 0.033 0.000 2.348 185 N HA -0.100 4.667 4.740 0.044 0.000 0.185 185 N C 1.565 177.059 175.510 -0.026 0.000 1.019 185 N CA 2.078 55.132 53.050 0.006 0.000 0.880 185 N CB -0.964 37.527 38.487 0.007 0.000 0.965 185 N HN 0.391 nan 8.380 nan 0.000 0.437 186 T N -4.062 110.473 114.554 -0.030 0.000 3.176 186 T HA 0.117 4.493 4.350 0.044 0.000 0.263 186 T C 0.225 174.840 174.700 -0.142 0.000 1.021 186 T CA 0.050 62.109 62.100 -0.069 0.000 0.905 186 T CB -1.261 67.588 68.868 -0.031 0.000 1.057 186 T HN 0.377 nan 8.240 nan 0.000 0.558 187 T N 0.625 115.080 114.554 -0.165 0.000 3.219 187 T HA -0.243 4.133 4.350 0.044 0.000 0.433 187 T C -0.305 174.129 174.700 -0.444 0.000 0.771 187 T CA 0.386 62.235 62.100 -0.419 0.000 2.178 187 T CB -2.546 65.807 68.868 -0.858 0.000 1.666 187 T HN 0.716 nan 8.240 nan 0.000 0.607 188 N N 0.801 119.442 118.700 -0.098 0.000 2.443 188 N HA 0.481 5.247 4.740 0.044 0.000 0.295 188 N C 0.564 176.033 175.510 -0.068 0.000 1.076 188 N CA -1.003 51.996 53.050 -0.085 0.000 0.919 188 N CB 1.095 39.560 38.487 -0.036 0.000 1.176 188 N HN 0.468 nan 8.380 nan 0.000 0.487 189 I N 1.229 121.604 120.570 -0.326 0.000 2.775 189 I HA -0.015 4.181 4.170 0.044 0.000 0.290 189 I C 1.353 177.241 176.117 -0.383 0.000 1.203 189 I CA 0.162 60.927 61.300 -0.892 0.000 1.433 189 I CB 0.316 37.760 38.000 -0.927 0.000 1.354 189 I HN 0.465 nan 8.210 nan 0.000 0.579 190 G N 4.254 112.906 108.800 -0.246 0.000 2.400 190 G HA2 0.444 4.430 3.960 0.044 0.000 0.301 190 G HA3 0.444 4.430 3.960 0.044 0.000 0.301 190 G C -0.070 174.918 174.900 0.147 0.000 1.154 190 G CA -0.456 44.681 45.100 0.062 0.000 0.852 190 G HN 0.707 nan 8.290 nan 0.000 0.511 191 S N 1.091 116.927 115.700 0.226 0.000 2.686 191 S HA 0.574 5.070 4.470 0.044 0.000 0.270 191 S C 0.829 175.567 174.600 0.230 0.000 1.194 191 S CA -0.716 57.653 58.200 0.281 0.000 0.990 191 S CB 0.557 64.049 63.200 0.487 0.000 1.029 191 S HN 0.896 nan 8.310 nan 0.000 0.560 192 I N -1.068 119.570 120.570 0.113 0.000 3.060 192 I HA 0.329 4.526 4.170 0.044 0.000 0.285 192 I C 0.112 176.307 176.117 0.129 0.000 1.190 192 I CA -0.463 60.845 61.300 0.014 0.000 1.363 192 I CB 0.011 37.880 38.000 -0.219 0.000 1.396 192 I HN 0.810 nan 8.210 nan 0.000 0.607 193 H N 3.153 122.222 119.070 -0.001 0.000 2.690 193 H HA 0.792 5.374 4.556 0.043 0.000 0.280 193 H C -0.843 174.459 175.328 -0.042 0.000 1.138 193 H CA -0.031 56.032 56.048 0.025 0.000 1.241 193 H CB 0.426 30.190 29.762 0.004 0.000 1.394 193 H HN 0.927 nan 8.280 nan 0.000 0.489 194 A N 3.999 126.641 122.820 -0.296 0.000 2.581 194 A HA 0.372 4.718 4.320 0.044 0.000 0.290 194 A C -1.069 176.432 177.584 -0.137 0.000 1.119 194 A CA -0.906 50.939 52.037 -0.320 0.000 0.670 194 A CB 0.892 19.723 19.000 -0.282 0.000 1.280 194 A HN 0.721 nan 8.150 nan 0.000 0.425 195 H N -0.425 118.650 119.070 0.008 0.000 2.745 195 H HA 0.097 4.679 4.556 0.044 0.000 0.373 195 H C 0.843 176.320 175.328 0.248 0.000 1.226 195 H CA 1.232 57.332 56.048 0.087 0.000 1.435 195 H CB 0.326 30.110 29.762 0.036 0.000 1.461 195 H HN 0.780 nan 8.280 nan 0.000 0.616 196 Y N 2.137 122.589 120.300 0.254 0.000 2.207 196 Y HA -0.271 4.304 4.550 0.042 0.000 0.287 196 Y C 2.505 178.513 175.900 0.181 0.000 1.156 196 Y CA 2.239 60.458 58.100 0.198 0.000 1.182 196 Y CB 0.041 38.558 38.460 0.094 0.000 0.979 196 Y HN 0.629 nan 8.280 nan 0.000 0.521 197 K N -0.178 120.271 120.400 0.082 0.000 2.147 197 K HA -0.203 4.144 4.320 0.044 0.000 0.205 197 K C 1.269 177.782 176.600 -0.146 0.000 1.049 197 K CA 1.986 58.229 56.287 -0.073 0.000 0.936 197 K CB -0.396 32.114 32.500 0.016 0.000 0.722 197 K HN 0.252 nan 8.250 nan 0.000 0.446 198 D N 0.444 120.789 120.400 -0.091 0.000 2.178 198 D HA -0.122 4.545 4.640 0.044 0.000 0.201 198 D C 1.568 177.629 176.300 -0.398 0.000 0.980 198 D CA 1.129 54.994 54.000 -0.225 0.000 0.842 198 D CB -0.242 40.411 40.800 -0.246 0.000 0.948 198 D HN 0.274 nan 8.370 nan 0.000 0.472 199 F N 0.134 119.784 119.950 -0.500 0.000 2.187 199 F HA -0.067 4.487 4.527 0.046 0.000 0.295 199 F C 2.463 177.766 175.800 -0.828 0.000 1.091 199 F CA 0.360 57.895 58.000 -0.775 0.000 1.308 199 F CB -0.743 37.490 39.000 -1.278 0.000 1.030 199 F HN -0.166 nan 8.300 nan 0.000 0.487 200 V N -0.016 119.551 119.914 -0.578 0.000 2.295 200 V HA -0.279 3.867 4.120 0.044 0.000 0.246 200 V C 2.075 178.010 176.094 -0.265 0.000 1.049 200 V CA 2.073 64.136 62.300 -0.395 0.000 1.024 200 V CB -0.578 31.054 31.823 -0.318 0.000 0.648 200 V HN 0.301 nan 8.190 nan 0.000 0.447 201 E N -0.346 119.706 120.200 -0.246 0.000 2.285 201 E HA 0.127 4.504 4.350 0.044 0.000 0.194 201 E C 1.459 177.928 176.600 -0.218 0.000 0.997 201 E CA 0.562 56.849 56.400 -0.188 0.000 0.845 201 E CB 0.027 29.636 29.700 -0.151 0.000 0.782 201 E HN 0.678 nan 8.360 nan 0.000 0.491 202 G N 2.079 110.704 108.800 -0.291 0.000 2.248 202 G HA2 -0.288 3.698 3.960 0.044 0.000 0.263 202 G HA3 -0.288 3.698 3.960 0.044 0.000 0.263 202 G C -0.177 174.554 174.900 -0.282 0.000 1.082 202 G CA -0.057 44.851 45.100 -0.319 0.000 0.863 202 G HN 0.096 nan 8.290 nan 0.000 0.495 203 K N 0.945 121.178 120.400 -0.279 0.000 2.229 203 K HA 0.434 4.780 4.320 0.044 0.000 0.247 203 K C 1.265 177.717 176.600 -0.246 0.000 1.117 203 K CA 0.259 56.414 56.287 -0.220 0.000 1.036 203 K CB 0.716 33.103 32.500 -0.188 0.000 1.654 203 K HN 0.373 nan 8.250 nan 0.000 0.405 204 G N 0.689 109.362 108.800 -0.212 0.000 2.641 204 G HA2 0.356 4.342 3.960 0.044 0.000 0.239 204 G HA3 0.356 4.342 3.960 0.044 0.000 0.239 204 G C 0.738 175.561 174.900 -0.128 0.000 1.402 204 G CA -0.521 44.472 45.100 -0.179 0.000 1.046 204 G HN 0.508 nan 8.290 nan 0.000 0.565 205 I N -4.178 116.311 120.570 -0.135 0.000 4.471 205 I HA 0.493 4.689 4.170 0.044 0.000 0.326 205 I C -0.234 175.742 176.117 -0.237 0.000 1.300 205 I CA -0.380 60.784 61.300 -0.227 0.000 1.237 205 I CB 0.355 38.130 38.000 -0.375 0.000 1.195 205 I HN 0.060 nan 8.210 nan 0.000 0.427 206 F N 2.945 122.967 119.950 0.119 0.000 2.429 206 F HA 0.263 4.816 4.527 0.042 0.000 0.348 206 F C 1.302 177.266 175.800 0.273 0.000 1.109 206 F CA -0.026 58.098 58.000 0.207 0.000 1.232 206 F CB 0.440 39.654 39.000 0.358 0.000 1.157 206 F HN -0.049 nan 8.300 nan 0.000 0.564 207 D N 0.016 120.650 120.400 0.390 0.000 2.323 207 D HA 0.016 4.682 4.640 0.044 0.000 0.209 207 D C 0.372 176.809 176.300 0.228 0.000 0.973 207 D CA 0.820 54.983 54.000 0.272 0.000 0.874 207 D CB 0.264 41.171 40.800 0.179 0.000 0.930 207 D HN 0.441 nan 8.370 nan 0.000 0.521 208 S N -1.778 113.987 115.700 0.108 0.000 2.636 208 S HA 0.199 4.696 4.470 0.044 0.000 0.266 208 S C 0.486 174.634 174.600 -0.753 0.000 1.147 208 S CA -0.845 57.102 58.200 -0.422 0.000 0.815 208 S CB 2.060 65.130 63.200 -0.217 0.000 1.119 208 S HN -0.111 nan 8.310 nan 0.000 0.470 209 E N 0.435 119.832 120.200 -1.339 0.000 2.152 209 E HA -0.146 4.230 4.350 0.044 0.000 0.192 209 E C 1.249 177.715 176.600 -0.223 0.000 0.983 209 E CA 1.503 57.347 56.400 -0.927 0.000 0.818 209 E CB -0.250 28.791 29.700 -1.099 0.000 0.758 209 E HN 0.732 nan 8.360 nan 0.000 0.467 210 D N 0.339 120.620 120.400 -0.199 0.000 2.097 210 D HA -0.220 4.446 4.640 0.044 0.000 0.195 210 D C 1.940 178.240 176.300 0.000 0.000 0.989 210 D CA 1.464 55.438 54.000 -0.044 0.000 0.827 210 D CB 0.032 40.822 40.800 -0.017 0.000 0.966 210 D HN 0.217 nan 8.370 nan 0.000 0.456 211 E N -1.129 119.084 120.200 0.021 0.000 2.051 211 E HA -0.193 4.183 4.350 0.044 0.000 0.192 211 E C 1.952 178.486 176.600 -0.111 0.000 0.991 211 E CA 0.809 57.279 56.400 0.116 0.000 0.799 211 E CB -0.295 29.580 29.700 0.291 0.000 0.748 211 E HN 0.447 nan 8.360 nan 0.000 0.449 212 F N 1.351 120.994 119.950 -0.511 0.000 2.065 212 F HA -0.238 4.313 4.527 0.041 0.000 0.298 212 F C 1.859 177.461 175.800 -0.330 0.000 1.112 212 F CA 1.570 58.956 58.000 -1.023 0.000 1.212 212 F CB -0.435 38.154 39.000 -0.684 0.000 0.975 212 F HN -0.010 nan 8.300 nan 0.000 0.476 213 L N 0.232 121.192 121.223 -0.438 0.000 2.017 213 L HA -0.226 4.140 4.340 0.044 0.000 0.208 213 L C 2.293 179.028 176.870 -0.225 0.000 1.073 213 L CA 1.910 56.511 54.840 -0.398 0.000 0.745 213 L CB -0.882 41.141 42.059 -0.061 0.000 0.894 213 L HN 0.227 nan 8.230 nan 0.000 0.432 214 D N -1.055 119.288 120.400 -0.096 0.000 2.117 214 D HA -0.264 4.402 4.640 0.044 0.000 0.197 214 D C 2.029 178.299 176.300 -0.051 0.000 0.987 214 D CA 1.119 55.138 54.000 0.031 0.000 0.829 214 D CB -0.071 40.852 40.800 0.206 0.000 0.961 214 D HN 0.273 nan 8.370 nan 0.000 0.460 215 Y N -0.458 119.570 120.300 -0.454 0.000 2.070 215 Y HA -0.222 4.353 4.550 0.042 0.000 0.280 215 Y C 1.855 177.452 175.900 -0.506 0.000 1.148 215 Y CA 2.028 59.681 58.100 -0.746 0.000 1.125 215 Y CB -0.654 37.274 38.460 -0.887 0.000 0.975 215 Y HN 0.093 nan 8.280 nan 0.000 0.492 216 W N 0.115 121.296 121.300 -0.199 0.000 2.519 216 W HA -0.015 4.677 4.660 0.053 0.000 0.266 216 W C 2.429 178.813 176.519 -0.226 0.000 1.253 216 W CA 0.878 58.056 57.345 -0.280 0.000 1.274 216 W CB -0.166 29.047 29.460 -0.410 0.000 1.114 216 W HN -0.108 nan 8.180 nan 0.000 0.596 217 R N 0.070 120.552 120.500 -0.030 0.000 2.235 217 R HA -0.042 4.325 4.340 0.044 0.000 0.213 217 R C 1.114 177.409 176.300 -0.008 0.000 1.059 217 R CA 0.914 57.005 56.100 -0.014 0.000 0.997 217 R CB -0.199 30.089 30.300 -0.021 0.000 0.884 217 R HN 0.193 nan 8.270 nan 0.000 0.462 218 N N -0.990 117.674 118.700 -0.060 0.000 2.159 218 N HA -0.045 4.722 4.740 0.044 0.000 0.217 218 N C -0.830 174.450 175.510 -0.384 0.000 1.223 218 N CA -0.114 52.857 53.050 -0.131 0.000 0.896 218 N CB 0.650 39.116 38.487 -0.036 0.000 1.064 218 N HN 0.091 nan 8.380 nan 0.000 0.518 219 Y N 3.139 123.096 120.300 -0.571 0.000 2.544 219 Y HA -0.023 4.554 4.550 0.044 0.000 0.330 219 Y C 0.588 176.153 175.900 -0.558 0.000 1.136 219 Y CA 0.156 57.745 58.100 -0.851 0.000 1.417 219 Y CB 0.430 38.306 38.460 -0.974 0.000 1.229 219 Y HN -0.087 nan 8.280 nan 0.000 0.532 220 E N 5.881 125.577 120.200 -0.840 0.000 2.366 220 E HA 0.087 4.463 4.350 0.044 0.000 0.266 220 E C 0.729 177.133 176.600 -0.326 0.000 1.051 220 E CA -0.210 55.899 56.400 -0.486 0.000 0.884 220 E CB 0.916 30.323 29.700 -0.489 0.000 1.006 220 E HN 0.820 nan 8.360 nan 0.000 0.417 221 R N 0.252 120.725 120.500 -0.044 0.000 2.148 221 R HA -0.027 4.339 4.340 0.044 0.000 0.223 221 R C 1.060 177.385 176.300 0.042 0.000 1.088 221 R CA 1.030 57.207 56.100 0.128 0.000 0.985 221 R CB -0.044 30.327 30.300 0.120 0.000 0.880 221 R HN 0.582 nan 8.270 nan 0.000 0.451 222 T N -4.579 109.933 114.554 -0.069 0.000 2.916 222 T HA 0.269 4.645 4.350 0.044 0.000 0.292 222 T C 0.821 175.443 174.700 -0.131 0.000 1.064 222 T CA -0.854 61.209 62.100 -0.062 0.000 1.011 222 T CB 2.009 70.850 68.868 -0.045 0.000 1.152 222 T HN -0.238 nan 8.240 nan 0.000 0.510 223 S N -0.308 115.342 115.700 -0.084 0.000 2.370 223 S HA -0.166 4.330 4.470 0.044 0.000 0.226 223 S C 1.972 176.509 174.600 -0.106 0.000 1.033 223 S CA 1.428 59.572 58.200 -0.094 0.000 1.011 223 S CB -0.558 62.616 63.200 -0.043 0.000 0.852 223 S HN 0.759 nan 8.310 nan 0.000 0.457 224 Q N 0.256 120.006 119.800 -0.083 0.000 2.045 224 Q HA -0.149 4.218 4.340 0.044 0.000 0.206 224 Q C 2.153 178.091 176.000 -0.103 0.000 0.991 224 Q CA 1.477 57.235 55.803 -0.075 0.000 0.851 224 Q CB -0.251 28.453 28.738 -0.056 0.000 0.911 224 Q HN 0.510 nan 8.270 nan 0.000 0.418 225 L N -0.258 120.886 121.223 -0.133 0.000 2.109 225 L HA -0.143 4.223 4.340 0.044 0.000 0.207 225 L C 2.602 179.323 176.870 -0.248 0.000 1.086 225 L CA 0.902 55.641 54.840 -0.168 0.000 0.760 225 L CB -0.318 41.636 42.059 -0.175 0.000 0.910 225 L HN 0.148 nan 8.230 nan 0.000 0.437 226 R N -0.115 120.199 120.500 -0.309 0.000 2.115 226 R HA -0.091 4.276 4.340 0.044 0.000 0.230 226 R C 1.849 177.993 176.300 -0.261 0.000 1.111 226 R CA 0.953 56.805 56.100 -0.414 0.000 0.976 226 R CB -0.377 29.627 30.300 -0.493 0.000 0.870 226 R HN 0.354 nan 8.270 nan 0.000 0.445 227 N N 0.889 119.491 118.700 -0.163 0.000 2.364 227 N HA -0.118 4.649 4.740 0.044 0.000 0.183 227 N C 0.429 175.898 175.510 -0.068 0.000 1.022 227 N CA 1.146 54.141 53.050 -0.092 0.000 0.883 227 N CB -0.068 38.381 38.487 -0.064 0.000 0.965 227 N HN 0.147 nan 8.380 nan 0.000 0.438 228 D N -0.827 119.522 120.400 -0.086 0.000 2.340 228 D HA 0.097 4.763 4.640 0.044 0.000 0.217 228 D C 1.204 177.480 176.300 -0.040 0.000 1.081 228 D CA 0.323 54.295 54.000 -0.047 0.000 0.842 228 D CB 0.754 41.526 40.800 -0.048 0.000 0.934 228 D HN 0.276 nan 8.370 nan 0.000 0.511 229 K N -0.825 119.505 120.400 -0.116 0.000 2.774 229 K HA 0.102 4.449 4.320 0.044 0.000 0.242 229 K C -1.101 175.446 176.600 -0.088 0.000 1.832 229 K CA -0.146 56.033 56.287 -0.180 0.000 1.017 229 K CB 1.018 33.227 32.500 -0.485 0.000 2.161 229 K HN 0.009 nan 8.250 nan 0.000 0.378 230 Y N -1.282 118.826 120.300 -0.320 0.000 2.565 230 Y HA 0.489 5.065 4.550 0.043 0.000 0.330 230 Y C -0.671 175.084 175.900 -0.241 0.000 1.150 230 Y CA -1.054 56.919 58.100 -0.211 0.000 1.055 230 Y CB 0.715 39.075 38.460 -0.166 0.000 1.337 230 Y HN 0.054 nan 8.280 nan 0.000 0.457 231 N N 1.259 120.001 118.700 0.071 0.000 2.227 231 N HA 0.078 4.844 4.740 0.044 0.000 0.196 231 N C -0.994 174.669 175.510 0.254 0.000 1.142 231 N CA 0.491 53.572 53.050 0.051 0.000 0.887 231 N CB 0.398 38.905 38.487 0.032 0.000 1.022 231 N HN 0.909 nan 8.380 nan 0.000 0.500 232 N N -1.237 117.673 118.700 0.350 0.000 3.116 232 N HA 0.076 4.842 4.740 0.044 0.000 0.244 232 N C 0.236 175.934 175.510 0.313 0.000 1.485 232 N CA -0.662 52.569 53.050 0.300 0.000 0.884 232 N CB 0.445 39.019 38.487 0.146 0.000 1.415 232 N HN -0.265 nan 8.380 nan 0.000 0.524 233 I N 0.324 120.947 120.570 0.088 0.000 2.286 233 I HA -0.073 4.123 4.170 0.044 0.000 0.248 233 I C 1.541 177.748 176.117 0.150 0.000 1.115 233 I CA 1.626 62.957 61.300 0.051 0.000 1.392 233 I CB -0.678 37.173 38.000 -0.250 0.000 1.065 233 I HN 0.621 nan 8.210 nan 0.000 0.418 234 S N 0.308 116.064 115.700 0.093 0.000 2.356 234 S HA -0.188 4.309 4.470 0.044 0.000 0.223 234 S C 1.822 176.489 174.600 0.111 0.000 1.032 234 S CA 1.569 59.818 58.200 0.081 0.000 1.005 234 S CB -0.376 62.853 63.200 0.049 0.000 0.867 234 S HN 0.570 nan 8.310 nan 0.000 0.449 235 E N -0.188 120.101 120.200 0.148 0.000 2.150 235 E HA -0.152 4.225 4.350 0.044 0.000 0.193 235 E C 1.803 178.520 176.600 0.195 0.000 0.985 235 E CA 0.973 57.478 56.400 0.175 0.000 0.814 235 E CB -0.216 29.598 29.700 0.191 0.000 0.752 235 E HN 0.681 nan 8.360 nan 0.000 0.466 236 Y N 1.780 122.064 120.300 -0.026 0.000 2.200 236 Y HA -0.148 4.430 4.550 0.046 0.000 0.290 236 Y C 2.098 178.008 175.900 0.016 0.000 1.137 236 Y CA 1.482 59.377 58.100 -0.342 0.000 1.163 236 Y CB 0.015 38.150 38.460 -0.541 0.000 0.988 236 Y HN -0.210 nan 8.280 nan 0.000 0.518 237 R N 0.317 120.796 120.500 -0.035 0.000 2.120 237 R HA -0.177 4.189 4.340 0.044 0.000 0.234 237 R C 2.311 178.589 176.300 -0.038 0.000 1.123 237 R CA 1.288 57.329 56.100 -0.098 0.000 0.975 237 R CB -0.458 29.869 30.300 0.045 0.000 0.866 237 R HN 0.438 nan 8.270 nan 0.000 0.446 238 N N -0.024 118.704 118.700 0.047 0.000 2.188 238 N HA -0.199 4.568 4.740 0.044 0.000 0.184 238 N C 1.541 177.151 175.510 0.165 0.000 1.018 238 N CA 1.046 54.165 53.050 0.114 0.000 0.858 238 N CB -0.063 38.485 38.487 0.101 0.000 0.989 238 N HN 0.287 nan 8.380 nan 0.000 0.426 239 W N 1.743 123.004 121.300 -0.065 0.000 2.363 239 W HA -0.047 4.640 4.660 0.046 0.000 0.296 239 W C 1.940 178.370 176.519 -0.149 0.000 1.212 239 W CA 0.702 58.005 57.345 -0.071 0.000 1.260 239 W CB -0.196 29.254 29.460 -0.018 0.000 1.131 239 W HN -0.029 nan 8.180 nan 0.000 0.530 240 I N 0.152 120.566 120.570 -0.260 0.000 2.179 240 I HA -0.299 3.897 4.170 0.044 0.000 0.242 240 I C 2.293 178.253 176.117 -0.261 0.000 1.088 240 I CA 1.699 62.760 61.300 -0.399 0.000 1.357 240 I CB -1.961 35.829 38.000 -0.350 0.000 1.051 240 I HN 0.143 nan 8.210 nan 0.000 0.409 241 Y N 2.597 122.773 120.300 -0.207 0.000 2.165 241 Y HA -0.212 4.364 4.550 0.044 0.000 0.286 241 Y C 2.635 178.441 175.900 -0.156 0.000 1.155 241 Y CA 1.683 59.696 58.100 -0.146 0.000 1.164 241 Y CB -0.378 38.029 38.460 -0.089 0.000 0.978 241 Y HN 0.050 nan 8.280 nan 0.000 0.513 242 R N 0.132 120.436 120.500 -0.326 0.000 2.328 242 R HA 0.046 4.412 4.340 0.044 0.000 0.207 242 R C 1.090 177.142 176.300 -0.413 0.000 1.056 242 R CA 0.826 56.699 56.100 -0.379 0.000 1.016 242 R CB -0.488 29.730 30.300 -0.137 0.000 0.872 242 R HN 0.605 nan 8.270 nan 0.000 0.471 243 G N 1.476 109.999 108.800 -0.462 0.000 2.215 243 G HA2 -0.279 3.707 3.960 0.044 0.000 0.198 243 G HA3 -0.279 3.707 3.960 0.044 0.000 0.198 243 G C -0.221 174.361 174.900 -0.531 0.000 1.047 243 G CA -0.198 44.652 45.100 -0.417 0.000 0.747 243 G HN 0.344 nan 8.290 nan 0.000 0.495 244 R N -1.317 118.628 120.500 -0.924 0.000 3.264 244 R HA -0.228 4.139 4.340 0.044 0.000 0.251 244 R C 0.678 176.531 176.300 -0.744 0.000 0.971 244 R CA 1.950 57.157 56.100 -1.488 0.000 0.658 244 R CB -1.599 28.125 30.300 -0.960 0.000 1.095 244 R HN 1.224 nan 8.270 nan 0.000 0.443 245 K N 0.000 120.050 120.400 -0.584 0.000 2.780 245 K HA 0.000 4.346 4.320 0.044 0.000 0.191 245 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 245 K CB 0.000 32.456 32.500 -0.074 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543