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 1az0_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV XXXXXXXKTY 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 0.000 174.593 174.600 -0.012 0.000 1.055 2 S CA 0.000 58.252 58.200 0.086 0.000 1.107 2 S CB 0.000 63.218 63.200 0.030 0.000 0.593 3 L N 1.513 122.612 121.223 -0.206 0.000 2.042 3 L HA 0.099 4.452 4.340 0.022 0.000 0.210 3 L C 2.650 179.384 176.870 -0.227 0.000 1.076 3 L CA 2.271 56.797 54.840 -0.523 0.000 0.749 3 L CB -0.642 41.157 42.059 -0.433 0.000 0.893 3 L HN 0.889 nan 8.230 nan 0.000 0.432 4 R N -0.646 119.760 120.500 -0.156 0.000 2.073 4 R HA -0.166 4.187 4.340 0.022 0.000 0.234 4 R C 2.421 178.555 176.300 -0.277 0.000 1.134 4 R CA 1.851 57.720 56.100 -0.385 0.000 0.952 4 R CB -0.344 29.646 30.300 -0.517 0.000 0.850 4 R HN 0.700 nan 8.270 nan 0.000 0.433 5 S N 0.377 115.978 115.700 -0.166 0.000 2.368 5 S HA -0.126 4.357 4.470 0.022 0.000 0.224 5 S C 1.484 176.031 174.600 -0.087 0.000 1.029 5 S CA 1.295 59.421 58.200 -0.124 0.000 0.988 5 S CB -0.327 62.829 63.200 -0.074 0.000 0.838 5 S HN 0.290 nan 8.310 nan 0.000 0.462 6 D N 1.594 121.966 120.400 -0.048 0.000 2.104 6 D HA -0.050 4.604 4.640 0.022 0.000 0.194 6 D C 1.894 178.170 176.300 -0.041 0.000 0.994 6 D CA 0.964 54.963 54.000 -0.002 0.000 0.830 6 D CB -0.576 40.285 40.800 0.103 0.000 0.959 6 D HN 0.321 nan 8.370 nan 0.000 0.452 7 L N 0.838 122.004 121.223 -0.094 0.000 2.046 7 L HA -0.104 4.250 4.340 0.022 0.000 0.208 7 L C 2.200 179.012 176.870 -0.097 0.000 1.077 7 L CA 1.289 56.069 54.840 -0.101 0.000 0.747 7 L CB -0.571 41.416 42.059 -0.119 0.000 0.896 7 L HN 0.045 nan 8.230 nan 0.000 0.432 8 I N -0.370 120.123 120.570 -0.128 0.000 2.163 8 I HA -0.361 3.822 4.170 0.022 0.000 0.243 8 I C 2.092 178.189 176.117 -0.034 0.000 1.085 8 I CA 1.559 62.794 61.300 -0.108 0.000 1.347 8 I CB -0.395 37.510 38.000 -0.159 0.000 1.044 8 I HN 0.386 nan 8.210 nan 0.000 0.408 9 N N 0.815 119.492 118.700 -0.038 0.000 2.142 9 N HA -0.114 4.640 4.740 0.022 0.000 0.186 9 N C 1.806 177.353 175.510 0.061 0.000 1.023 9 N CA 1.585 54.639 53.050 0.007 0.000 0.852 9 N CB -0.357 38.126 38.487 -0.008 0.000 0.998 9 N HN 0.350 nan 8.380 nan 0.000 0.424 10 A N 0.540 123.376 122.820 0.025 0.000 1.898 10 A HA -0.040 4.293 4.320 0.022 0.000 0.216 10 A C 2.281 179.883 177.584 0.031 0.000 1.181 10 A CA 0.929 52.981 52.037 0.024 0.000 0.620 10 A CB -0.725 18.268 19.000 -0.011 0.000 0.819 10 A HN 0.229 nan 8.150 nan 0.000 0.442 11 L N -2.366 118.867 121.223 0.017 0.000 2.017 11 L HA -0.187 4.167 4.340 0.022 0.000 0.208 11 L C 2.570 179.507 176.870 0.112 0.000 1.073 11 L CA 1.768 56.625 54.840 0.028 0.000 0.745 11 L CB -0.632 41.407 42.059 -0.035 0.000 0.894 11 L HN 0.553 nan 8.230 nan 0.000 0.432 12 Y N 0.951 121.249 120.300 -0.003 0.000 2.165 12 Y HA -0.347 4.216 4.550 0.022 0.000 0.286 12 Y C 2.354 178.288 175.900 0.055 0.000 1.155 12 Y CA 2.098 60.212 58.100 0.023 0.000 1.164 12 Y CB -0.188 38.279 38.460 0.011 0.000 0.978 12 Y HN 0.310 nan 8.280 nan 0.000 0.513 13 D N -0.260 120.259 120.400 0.199 0.000 2.078 13 D HA -0.193 4.460 4.640 0.022 0.000 0.193 13 D C 2.271 178.640 176.300 0.115 0.000 0.990 13 D CA 2.295 56.373 54.000 0.129 0.000 0.827 13 D CB -0.406 40.472 40.800 0.130 0.000 0.975 13 D HN 0.479 nan 8.370 nan 0.000 0.451 14 E N 0.793 121.088 120.200 0.158 0.000 2.118 14 E HA -0.243 4.121 4.350 0.022 0.000 0.195 14 E C 1.953 178.816 176.600 0.439 0.000 0.992 14 E CA 1.520 58.091 56.400 0.284 0.000 0.804 14 E CB -1.364 28.385 29.700 0.081 0.000 0.741 14 E HN 0.540 nan 8.360 nan 0.000 0.458 15 N N -0.296 118.603 118.700 0.332 0.000 2.166 15 N HA -0.222 4.531 4.740 0.022 0.000 0.186 15 N C 2.425 177.992 175.510 0.094 0.000 1.019 15 N CA 2.016 55.240 53.050 0.290 0.000 0.856 15 N CB -0.124 38.441 38.487 0.130 0.000 0.993 15 N HN 0.561 nan 8.380 nan 0.000 0.426 16 Q N 0.348 120.136 119.800 -0.021 0.000 2.187 16 Q HA -0.018 4.336 4.340 0.022 0.000 0.199 16 Q C 2.121 178.096 176.000 -0.041 0.000 0.957 16 Q CA 1.756 57.513 55.803 -0.076 0.000 0.857 16 Q CB -0.991 27.659 28.738 -0.147 0.000 0.929 16 Q HN 0.652 nan 8.270 nan 0.000 0.453 17 K N -0.891 119.485 120.400 -0.040 0.000 2.444 17 K HA 0.430 4.763 4.320 0.022 0.000 0.193 17 K C -0.334 175.959 176.600 -0.512 0.000 1.024 17 K CA 0.361 56.478 56.287 -0.283 0.000 1.077 17 K CB 0.001 32.262 32.500 -0.399 0.000 0.833 17 K HN 0.681 nan 8.250 nan 0.000 0.517 18 Y N -1.539 118.839 120.300 0.130 0.000 2.513 18 Y HA 0.467 5.030 4.550 0.023 0.000 0.340 18 Y C -0.325 175.633 175.900 0.098 0.000 1.055 18 Y CA -1.201 56.986 58.100 0.146 0.000 1.020 18 Y CB 1.862 40.481 38.460 0.264 0.000 1.301 18 Y HN 0.114 nan 8.280 nan 0.000 0.453 19 D N 1.352 121.889 120.400 0.228 0.000 2.492 19 D HA 0.640 5.293 4.640 0.022 0.000 0.248 19 D C -1.003 175.380 176.300 0.138 0.000 1.101 19 D CA -0.623 53.482 54.000 0.175 0.000 0.840 19 D CB 1.853 42.741 40.800 0.147 0.000 1.209 19 D HN 0.405 nan 8.370 nan 0.000 0.524 20 V N 1.014 120.986 119.914 0.097 0.000 2.555 20 V HA 0.296 4.429 4.120 0.022 0.000 0.286 20 V C 1.547 177.656 176.094 0.025 0.000 1.044 20 V CA 0.004 62.328 62.300 0.041 0.000 1.026 20 V CB 0.856 32.652 31.823 -0.046 0.000 0.981 20 V HN 1.101 nan 8.190 nan 0.000 0.480 21 C N 1.678 120.963 119.300 -0.026 0.000 3.642 21 C HA 0.777 5.250 4.460 0.022 0.000 0.305 21 C C 0.727 175.661 174.990 -0.094 0.000 1.492 21 C CA 0.007 58.968 59.018 -0.095 0.000 1.809 21 C CB -0.828 26.836 27.740 -0.127 0.000 2.639 21 C HN 1.085 nan 8.230 nan 0.000 0.672 22 G N 1.112 109.884 108.800 -0.045 0.000 2.349 22 G HA2 0.519 4.492 3.960 0.022 0.000 0.294 22 G HA3 0.519 4.492 3.960 0.022 0.000 0.294 22 G C -1.621 173.294 174.900 0.025 0.000 1.380 22 G CA -0.273 44.820 45.100 -0.011 0.000 0.811 22 G HN 0.865 nan 8.290 nan 0.000 0.519 23 I N -1.408 119.208 120.570 0.077 0.000 2.493 23 I HA 0.871 5.054 4.170 0.022 0.000 0.298 23 I C -0.623 175.584 176.117 0.151 0.000 0.998 23 I CA -1.161 60.187 61.300 0.081 0.000 1.137 23 I CB 2.063 40.090 38.000 0.046 0.000 1.310 23 I HN 0.578 nan 8.210 nan 0.000 0.445 24 I N 4.487 125.124 120.570 0.112 0.000 2.530 24 I HA 0.493 4.676 4.170 0.022 0.000 0.297 24 I C 0.271 176.462 176.117 0.124 0.000 1.011 24 I CA -0.299 61.075 61.300 0.124 0.000 1.107 24 I CB 2.059 40.100 38.000 0.069 0.000 1.285 24 I HN 0.942 nan 8.210 nan 0.000 0.436 25 S N 5.224 121.016 115.700 0.153 0.000 2.646 25 S HA 0.526 5.009 4.470 0.022 0.000 0.276 25 S C 0.980 175.624 174.600 0.072 0.000 1.222 25 S CA -0.081 58.192 58.200 0.122 0.000 1.014 25 S CB 1.746 65.056 63.200 0.183 0.000 0.991 25 S HN 0.820 nan 8.310 nan 0.000 0.533 26 A N 0.875 123.726 122.820 0.052 0.000 2.125 26 A HA 0.157 4.490 4.320 0.022 0.000 0.219 26 A C 2.089 179.693 177.584 0.033 0.000 1.156 26 A CA 1.561 53.620 52.037 0.036 0.000 0.671 26 A CB -1.547 17.469 19.000 0.027 0.000 0.794 26 A HN 1.209 nan 8.150 nan 0.000 0.459 27 E N -1.549 118.675 120.200 0.040 0.000 2.489 27 E HA 0.351 4.714 4.350 0.022 0.000 0.193 27 E C 1.488 178.105 176.600 0.028 0.000 1.057 27 E CA 1.006 57.425 56.400 0.032 0.000 0.866 27 E CB -1.059 28.661 29.700 0.034 0.000 0.916 27 E HN 1.854 nan 8.360 nan 0.000 0.500 28 G N -1.787 107.034 108.800 0.036 0.000 2.159 28 G HA2 0.088 4.061 3.960 0.022 0.000 0.227 28 G HA3 0.088 4.061 3.960 0.022 0.000 0.227 28 G C 0.686 175.594 174.900 0.013 0.000 0.986 28 G CA 0.831 45.946 45.100 0.026 0.000 0.651 28 G HN 1.334 nan 8.290 nan 0.000 0.523 29 K N 0.195 120.601 120.400 0.011 0.000 2.249 29 K HA 0.822 5.155 4.320 0.022 0.000 0.280 29 K C 0.065 176.612 176.600 -0.088 0.000 1.033 29 K CA 0.082 56.320 56.287 -0.081 0.000 0.946 29 K CB 0.773 33.183 32.500 -0.150 0.000 1.005 29 K HN 0.698 nan 8.250 nan 0.000 0.469 30 I N 1.907 122.388 120.570 -0.149 0.000 2.433 30 I HA 0.422 4.605 4.170 0.022 0.000 0.292 30 I C -1.031 174.990 176.117 -0.161 0.000 1.001 30 I CA -1.130 60.147 61.300 -0.037 0.000 1.119 30 I CB 1.632 39.647 38.000 0.025 0.000 1.289 30 I HN 0.646 nan 8.210 nan 0.000 0.438 31 Y N 5.849 126.191 120.300 0.070 0.000 2.352 31 Y HA 0.479 5.045 4.550 0.026 0.000 0.339 31 Y C -2.317 173.607 175.900 0.041 0.000 0.992 31 Y CA -2.631 55.512 58.100 0.071 0.000 1.100 31 Y CB 1.012 39.488 38.460 0.028 0.000 1.192 31 Y HN 0.343 nan 8.280 nan 0.000 0.458 32 P HA 0.187 nan 4.420 nan 0.000 0.274 32 P C -0.779 176.540 177.300 0.033 0.000 1.256 32 P CA -0.394 62.738 63.100 0.053 0.000 0.795 32 P CB 0.787 32.521 31.700 0.057 0.000 1.038 33 L N 0.384 121.586 121.223 -0.036 0.000 2.325 33 L HA 0.537 4.890 4.340 0.022 0.000 0.279 33 L C 1.239 178.070 176.870 -0.065 0.000 1.054 33 L CA -0.532 54.271 54.840 -0.062 0.000 0.804 33 L CB 0.785 42.782 42.059 -0.104 0.000 1.200 33 L HN 0.431 nan 8.230 nan 0.000 0.436 34 G N 0.155 108.914 108.800 -0.068 0.000 2.562 34 G HA2 0.448 4.421 3.960 0.022 0.000 0.275 34 G HA3 0.448 4.421 3.960 0.022 0.000 0.275 34 G C 0.148 174.993 174.900 -0.092 0.000 1.196 34 G CA 0.047 45.108 45.100 -0.064 0.000 0.908 34 G HN 0.781 nan 8.290 nan 0.000 0.524 35 S N -0.810 114.847 115.700 -0.072 0.000 2.438 35 S HA 0.600 5.083 4.470 0.022 0.000 0.227 35 S C 0.440 175.005 174.600 -0.058 0.000 1.265 35 S CA 0.271 58.430 58.200 -0.068 0.000 1.265 35 S CB -0.597 62.595 63.200 -0.013 0.000 0.987 35 S HN 1.074 nan 8.310 nan 0.000 0.502 36 D N -0.482 119.868 120.400 -0.084 0.000 2.228 36 D HA 0.554 5.207 4.640 0.022 0.000 0.247 36 D C 0.958 177.239 176.300 -0.032 0.000 0.995 36 D CA 0.036 54.002 54.000 -0.058 0.000 0.903 36 D CB 0.513 41.281 40.800 -0.053 0.000 1.205 36 D HN 0.126 nan 8.370 nan 0.000 0.459 37 T N -0.033 114.565 114.554 0.074 0.000 2.915 37 T HA 0.035 4.398 4.350 0.022 0.000 0.269 37 T C 2.760 177.483 174.700 0.040 0.000 1.071 37 T CA 1.928 64.124 62.100 0.161 0.000 1.132 37 T CB -0.211 68.839 68.868 0.302 0.000 0.878 37 T HN 0.690 nan 8.240 nan 0.000 0.479 38 K N 1.100 121.508 120.400 0.013 0.000 2.147 38 K HA 0.002 4.336 4.320 0.022 0.000 0.205 38 K C 2.428 178.990 176.600 -0.064 0.000 1.049 38 K CA 1.325 57.608 56.287 -0.007 0.000 0.936 38 K CB -1.295 31.201 32.500 -0.006 0.000 0.722 38 K HN 0.351 nan 8.250 nan 0.000 0.446 39 V N 0.908 120.756 119.914 -0.110 0.000 2.302 39 V HA -0.120 4.013 4.120 0.022 0.000 0.243 39 V C 2.510 178.431 176.094 -0.288 0.000 1.036 39 V CA 1.497 63.697 62.300 -0.167 0.000 1.020 39 V CB -0.285 31.440 31.823 -0.163 0.000 0.657 39 V HN 0.508 nan 8.190 nan 0.000 0.453 40 L N 0.770 121.752 121.223 -0.402 0.000 2.141 40 L HA -0.135 4.218 4.340 0.022 0.000 0.209 40 L C 2.654 179.138 176.870 -0.645 0.000 1.094 40 L CA 1.636 56.010 54.840 -0.777 0.000 0.763 40 L CB -0.630 40.819 42.059 -1.018 0.000 0.908 40 L HN 0.520 nan 8.230 nan 0.000 0.437 41 S N -1.766 113.823 115.700 -0.185 0.000 2.383 41 S HA -0.154 4.329 4.470 0.022 0.000 0.227 41 S C 1.941 176.513 174.600 -0.046 0.000 1.026 41 S CA 1.485 59.694 58.200 0.014 0.000 0.981 41 S CB -0.711 62.553 63.200 0.107 0.000 0.818 41 S HN 0.316 nan 8.310 nan 0.000 0.472 42 T N 3.068 117.561 114.554 -0.100 0.000 2.708 42 T HA 0.037 4.401 4.350 0.022 0.000 0.266 42 T C 1.728 176.367 174.700 -0.101 0.000 1.037 42 T CA 1.260 63.317 62.100 -0.073 0.000 1.146 42 T CB -0.368 68.454 68.868 -0.077 0.000 0.865 42 T HN 0.226 nan 8.240 nan 0.000 0.435 43 I N 0.939 121.362 120.570 -0.245 0.000 2.127 43 I HA -0.089 4.095 4.170 0.022 0.000 0.241 43 I C 2.128 178.151 176.117 -0.158 0.000 1.075 43 I CA 1.319 62.455 61.300 -0.273 0.000 1.334 43 I CB -1.437 36.259 38.000 -0.507 0.000 1.040 43 I HN 0.176 nan 8.210 nan 0.000 0.405 44 F N 1.559 121.361 119.950 -0.247 0.000 2.171 44 F HA -0.166 4.376 4.527 0.025 0.000 0.300 44 F C 2.898 178.613 175.800 -0.142 0.000 1.090 44 F CA 1.319 59.073 58.000 -0.410 0.000 1.293 44 F CB -1.601 36.920 39.000 -0.797 0.000 1.013 44 F HN 0.260 nan 8.300 nan 0.000 0.486 45 E N 0.710 121.003 120.200 0.155 0.000 2.047 45 E HA -0.130 4.233 4.350 0.022 0.000 0.191 45 E C 2.234 178.964 176.600 0.217 0.000 0.987 45 E CA 1.477 58.003 56.400 0.211 0.000 0.799 45 E CB -1.045 28.745 29.700 0.150 0.000 0.752 45 E HN 0.442 nan 8.360 nan 0.000 0.449 46 L N -1.236 120.077 121.223 0.150 0.000 2.093 46 L HA -0.009 4.344 4.340 0.022 0.000 0.208 46 L C 2.669 179.639 176.870 0.167 0.000 1.085 46 L CA 1.508 56.430 54.840 0.137 0.000 0.755 46 L CB -0.303 41.805 42.059 0.080 0.000 0.904 46 L HN 0.463 nan 8.230 nan 0.000 0.435 47 F N 0.530 120.495 119.950 0.024 0.000 2.171 47 F HA -0.215 4.323 4.527 0.019 0.000 0.300 47 F C 2.475 178.299 175.800 0.039 0.000 1.090 47 F CA 1.688 59.700 58.000 0.021 0.000 1.293 47 F CB -0.131 38.892 39.000 0.038 0.000 1.013 47 F HN -0.056 nan 8.300 nan 0.000 0.486 48 S N 0.467 116.194 115.700 0.047 0.000 2.414 48 S HA -0.072 4.411 4.470 0.022 0.000 0.227 48 S C 1.858 176.370 174.600 -0.147 0.000 1.022 48 S CA 0.749 58.914 58.200 -0.057 0.000 0.958 48 S CB -0.270 63.020 63.200 0.151 0.000 0.797 48 S HN 0.393 nan 8.310 nan 0.000 0.493 49 R N 1.579 122.072 120.500 -0.012 0.000 2.096 49 R HA -0.103 4.250 4.340 0.022 0.000 0.240 49 R C -0.605 175.632 176.300 -0.105 0.000 1.139 49 R CA 1.789 57.883 56.100 -0.011 0.000 0.952 49 R CB -1.766 28.667 30.300 0.223 0.000 0.854 49 R HN 0.417 nan 8.270 nan 0.000 0.436 50 P HA -0.117 nan 4.420 nan 0.000 0.221 50 P C 1.266 178.480 177.300 -0.142 0.000 1.150 50 P CA 1.335 64.371 63.100 -0.106 0.000 0.800 50 P CB -0.033 31.604 31.700 -0.105 0.000 0.787 51 I N -0.354 120.098 120.570 -0.196 0.000 2.202 51 I HA -0.191 3.992 4.170 0.022 0.000 0.242 51 I C 2.695 178.710 176.117 -0.170 0.000 1.091 51 I CA 1.194 62.387 61.300 -0.179 0.000 1.368 51 I CB -0.650 37.222 38.000 -0.213 0.000 1.058 51 I HN -0.200 nan 8.210 nan 0.000 0.410 52 I N 1.009 121.427 120.570 -0.253 0.000 2.208 52 I HA -0.344 3.840 4.170 0.022 0.000 0.245 52 I C 2.346 178.346 176.117 -0.194 0.000 1.097 52 I CA 1.837 62.957 61.300 -0.301 0.000 1.363 52 I CB -0.569 37.041 38.000 -0.651 0.000 1.051 52 I HN 0.342 nan 8.210 nan 0.000 0.413 53 N N 1.047 119.650 118.700 -0.162 0.000 2.084 53 N HA -0.206 4.548 4.740 0.022 0.000 0.190 53 N C 2.041 177.529 175.510 -0.037 0.000 1.030 53 N CA 2.371 55.380 53.050 -0.068 0.000 0.849 53 N CB -0.160 38.303 38.487 -0.039 0.000 1.012 53 N HN 0.233 nan 8.380 nan 0.000 0.423 54 K N 0.835 121.207 120.400 -0.047 0.000 2.002 54 K HA -0.041 4.293 4.320 0.022 0.000 0.209 54 K C 1.929 178.536 176.600 0.012 0.000 1.048 54 K CA 1.584 57.859 56.287 -0.019 0.000 0.930 54 K CB -1.177 31.305 32.500 -0.030 0.000 0.714 54 K HN 0.209 nan 8.250 nan 0.000 0.438 55 I N 1.120 121.691 120.570 0.001 0.000 2.394 55 I HA -0.092 4.091 4.170 0.022 0.000 0.251 55 I C 2.872 179.053 176.117 0.107 0.000 1.136 55 I CA 1.336 62.670 61.300 0.056 0.000 1.425 55 I CB -1.326 36.668 38.000 -0.011 0.000 1.079 55 I HN 0.420 nan 8.210 nan 0.000 0.425 56 A N 0.945 123.778 122.820 0.023 0.000 1.902 56 A HA -0.210 4.123 4.320 0.022 0.000 0.217 56 A C 2.505 180.182 177.584 0.155 0.000 1.181 56 A CA 2.265 54.335 52.037 0.055 0.000 0.623 56 A CB -0.979 18.024 19.000 0.006 0.000 0.818 56 A HN 0.457 nan 8.150 nan 0.000 0.443 57 E N 0.248 120.503 120.200 0.091 0.000 2.051 57 E HA -0.239 4.124 4.350 0.022 0.000 0.192 57 E C 2.042 178.693 176.600 0.085 0.000 0.991 57 E CA 1.680 58.122 56.400 0.070 0.000 0.799 57 E CB -0.682 29.037 29.700 0.031 0.000 0.748 57 E HN 0.498 nan 8.360 nan 0.000 0.449 58 K N -0.191 120.267 120.400 0.096 0.000 2.286 58 K HA -0.187 4.147 4.320 0.022 0.000 0.203 58 K C 0.889 177.470 176.600 -0.031 0.000 1.045 58 K CA 1.587 57.895 56.287 0.034 0.000 0.935 58 K CB -0.333 32.199 32.500 0.054 0.000 0.737 58 K HN 0.696 nan 8.250 nan 0.000 0.460 59 H N -1.495 117.634 119.070 0.099 0.000 2.581 59 H HA 0.123 4.693 4.556 0.023 0.000 0.275 59 H C 0.677 176.087 175.328 0.137 0.000 1.126 59 H CA 0.400 56.542 56.048 0.158 0.000 1.097 59 H CB 0.770 30.698 29.762 0.277 0.000 1.626 59 H HN 0.396 nan 8.280 nan 0.000 0.565 60 G N 1.151 110.033 108.800 0.138 0.000 2.168 60 G HA2 -0.324 3.650 3.960 0.022 0.000 0.257 60 G HA3 -0.324 3.650 3.960 0.022 0.000 0.257 60 G C -0.328 174.538 174.900 -0.057 0.000 0.997 60 G CA 0.190 45.294 45.100 0.007 0.000 0.708 60 G HN 0.352 nan 8.290 nan 0.000 0.520 61 Y N -0.109 120.169 120.300 -0.037 0.000 2.301 61 Y HA 0.566 5.130 4.550 0.023 0.000 0.325 61 Y C 1.115 176.919 175.900 -0.161 0.000 1.203 61 Y CA -1.202 56.831 58.100 -0.111 0.000 1.255 61 Y CB 0.731 39.148 38.460 -0.072 0.000 1.232 61 Y HN 0.057 nan 8.280 nan 0.000 0.501 62 I N 3.355 123.823 120.570 -0.169 0.000 2.472 62 I HA 0.204 4.388 4.170 0.022 0.000 0.290 62 I C -0.190 175.886 176.117 -0.069 0.000 1.016 62 I CA -0.847 60.311 61.300 -0.237 0.000 1.348 62 I CB 0.579 38.211 38.000 -0.614 0.000 1.417 62 I HN 0.192 nan 8.210 nan 0.000 0.521 63 V N 5.930 125.862 119.914 0.031 0.000 2.495 63 V HA 0.413 4.546 4.120 0.022 0.000 0.298 63 V C -0.005 176.192 176.094 0.172 0.000 1.031 63 V CA -0.706 61.673 62.300 0.132 0.000 0.871 63 V CB 1.784 33.692 31.823 0.142 0.000 0.988 63 V HN 0.709 nan 8.190 nan 0.000 0.432 64 E N 3.126 123.469 120.200 0.239 0.000 2.222 64 E HA 0.531 4.895 4.350 0.022 0.000 0.267 64 E C -1.035 175.651 176.600 0.144 0.000 0.884 64 E CA -0.689 55.838 56.400 0.212 0.000 0.764 64 E CB 2.705 32.583 29.700 0.297 0.000 1.169 64 E HN 0.697 nan 8.360 nan 0.000 0.413 65 E N 2.161 122.393 120.200 0.054 0.000 2.232 65 E HA 0.362 4.725 4.350 0.022 0.000 0.265 65 E C -2.370 174.195 176.600 -0.058 0.000 1.001 65 E CA -2.145 54.206 56.400 -0.082 0.000 0.870 65 E CB 0.922 30.552 29.700 -0.116 0.000 1.175 65 E HN 0.186 nan 8.360 nan 0.000 0.407 66 P HA 0.027 nan 4.420 nan 0.000 0.268 66 P C 0.165 177.422 177.300 -0.072 0.000 1.204 66 P CA 0.290 63.360 63.100 -0.050 0.000 0.768 66 P CB 0.648 32.335 31.700 -0.021 0.000 0.842 67 K N 1.026 121.376 120.400 -0.083 0.000 2.076 67 K HA 0.147 4.480 4.320 0.022 0.000 0.204 67 K C 1.351 177.874 176.600 -0.129 0.000 1.051 67 K CA 1.806 58.041 56.287 -0.087 0.000 0.949 67 K CB -1.284 31.170 32.500 -0.077 0.000 0.726 67 K HN 0.684 nan 8.250 nan 0.000 0.443 68 Q N 0.910 120.571 119.800 -0.230 0.000 2.205 68 Q HA 0.529 4.882 4.340 0.022 0.000 0.249 68 Q C 0.143 175.982 176.000 -0.268 0.000 0.948 68 Q CA -0.710 54.916 55.803 -0.295 0.000 0.895 68 Q CB 0.272 28.715 28.738 -0.491 0.000 1.249 68 Q HN 0.717 nan 8.270 nan 0.000 0.458 69 Q N 0.011 119.711 119.800 -0.167 0.000 2.414 69 Q HA 0.431 4.784 4.340 0.022 0.000 0.206 69 Q C 1.009 177.001 176.000 -0.014 0.000 1.058 69 Q CA 0.668 56.429 55.803 -0.071 0.000 1.025 69 Q CB 0.350 29.065 28.738 -0.037 0.000 1.196 69 Q HN 1.549 nan 8.270 nan 0.000 0.586 70 N N -0.054 118.695 118.700 0.082 0.000 2.714 70 N HA -0.184 4.569 4.740 0.022 0.000 0.250 70 N C -0.936 174.809 175.510 0.392 0.000 1.117 70 N CA 1.479 54.637 53.050 0.179 0.000 0.719 70 N CB -2.156 36.415 38.487 0.141 0.000 1.081 70 N HN 0.475 nan 8.380 nan 0.000 0.557 71 H N -1.729 117.378 119.070 0.062 0.000 2.524 71 H HA 0.684 5.251 4.556 0.018 0.000 0.353 71 H C -0.305 175.087 175.328 0.107 0.000 1.136 71 H CA -0.923 55.175 56.048 0.083 0.000 1.193 71 H CB 0.844 30.623 29.762 0.029 0.000 1.558 71 H HN 0.532 nan 8.280 nan 0.000 0.515 72 Y N 4.807 125.100 120.300 -0.011 0.000 2.403 72 Y HA 0.474 5.033 4.550 0.015 0.000 0.323 72 Y C -2.724 173.078 175.900 -0.163 0.000 1.226 72 Y CA -2.242 55.783 58.100 -0.125 0.000 1.235 72 Y CB 1.395 39.685 38.460 -0.283 0.000 1.248 72 Y HN 0.460 nan 8.280 nan 0.000 0.489 73 P HA 0.174 nan 4.420 nan 0.000 0.285 73 P C -0.610 176.445 177.300 -0.409 0.000 1.285 73 P CA -0.227 62.297 63.100 -0.959 0.000 0.854 73 P CB 1.618 32.593 31.700 -1.208 0.000 1.180 74 D N -0.317 119.880 120.400 -0.339 0.000 2.158 74 D HA -0.084 4.570 4.640 0.022 0.000 0.197 74 D C 0.119 175.880 176.300 -0.899 0.000 0.995 74 D CA 1.922 55.615 54.000 -0.511 0.000 0.846 74 D CB -0.279 40.261 40.800 -0.432 0.000 0.941 74 D HN 0.365 nan 8.370 nan 0.000 0.456 75 F N -0.636 119.271 119.950 -0.072 0.000 2.557 75 F HA 0.300 4.842 4.527 0.025 0.000 0.316 75 F C -0.059 175.730 175.800 -0.017 0.000 1.141 75 F CA -0.840 57.148 58.000 -0.021 0.000 0.922 75 F CB 2.062 41.053 39.000 -0.014 0.000 1.194 75 F HN -0.509 nan 8.300 nan 0.000 0.443 76 T N 4.824 119.512 114.554 0.223 0.000 2.758 76 T HA 0.666 5.029 4.350 0.022 0.000 0.285 76 T C -0.706 174.162 174.700 0.280 0.000 0.981 76 T CA -0.429 61.839 62.100 0.280 0.000 0.965 76 T CB 0.754 69.863 68.868 0.402 0.000 0.927 76 T HN 0.163 nan 8.240 nan 0.000 0.448 77 L N 4.614 125.951 121.223 0.190 0.000 2.334 77 L HA 0.723 5.077 4.340 0.022 0.000 0.276 77 L C -0.713 176.385 176.870 0.380 0.000 1.014 77 L CA -0.798 54.161 54.840 0.198 0.000 0.815 77 L CB 1.047 43.068 42.059 -0.063 0.000 1.268 77 L HN 0.726 nan 8.230 nan 0.000 0.428 78 Y N -0.468 119.984 120.300 0.252 0.000 2.592 78 Y HA 0.767 5.329 4.550 0.021 0.000 0.334 78 Y C -0.585 175.254 175.900 -0.102 0.000 1.136 78 Y CA -1.677 56.480 58.100 0.095 0.000 1.042 78 Y CB 0.545 38.926 38.460 -0.132 0.000 1.325 78 Y HN 0.463 nan 8.280 nan 0.000 0.457 79 K N 1.668 121.880 120.400 -0.314 0.000 2.234 79 K HA 0.545 4.879 4.320 0.022 0.000 0.282 79 K C -2.625 173.877 176.600 -0.162 0.000 1.039 79 K CA -1.876 54.153 56.287 -0.429 0.000 0.928 79 K CB -0.015 32.190 32.500 -0.492 0.000 1.039 79 K HN 0.608 nan 8.250 nan 0.000 0.470 80 P HA -0.260 nan 4.420 nan 0.000 0.217 80 P C 1.384 178.684 177.300 0.000 0.000 1.148 80 P CA 1.979 65.064 63.100 -0.024 0.000 0.828 80 P CB 0.188 31.848 31.700 -0.067 0.000 0.783 81 S N -0.602 115.065 115.700 -0.055 0.000 2.382 81 S HA -0.140 4.343 4.470 0.022 0.000 0.228 81 S C 0.844 175.419 174.600 -0.043 0.000 1.027 81 S CA 1.024 59.194 58.200 -0.050 0.000 0.991 81 S CB -0.909 62.248 63.200 -0.071 0.000 0.823 81 S HN 0.248 nan 8.310 nan 0.000 0.469 82 E N 1.896 122.067 120.200 -0.048 0.000 3.406 82 E HA 0.248 4.611 4.350 0.022 0.000 0.210 82 E C -2.098 174.480 176.600 -0.036 0.000 1.167 82 E CA -1.817 54.553 56.400 -0.050 0.000 1.132 82 E CB 1.234 30.895 29.700 -0.065 0.000 1.309 82 E HN 0.357 nan 8.360 nan 0.000 0.424 83 P HA -0.179 nan 4.420 nan 0.000 0.228 83 P C 0.394 177.494 177.300 -0.334 0.000 1.151 83 P CA 1.074 64.056 63.100 -0.197 0.000 0.770 83 P CB 0.098 31.664 31.700 -0.223 0.000 0.786 84 N N -0.958 117.611 118.700 -0.219 0.000 2.273 84 N HA 0.318 5.071 4.740 0.022 0.000 0.231 84 N C 0.888 176.285 175.510 -0.189 0.000 1.134 84 N CA 0.090 53.002 53.050 -0.230 0.000 0.856 84 N CB -0.405 37.992 38.487 -0.150 0.000 1.068 84 N HN 0.288 nan 8.380 nan 0.000 0.510 85 K N 1.118 121.416 120.400 -0.170 0.000 2.954 85 K HA 0.371 4.704 4.320 0.022 0.000 0.171 85 K C -0.190 176.337 176.600 -0.123 0.000 1.079 85 K CA -0.565 55.649 56.287 -0.121 0.000 0.908 85 K CB -0.631 31.835 32.500 -0.056 0.000 1.142 85 K HN 0.535 nan 8.250 nan 0.000 0.613 86 K N 0.297 120.538 120.400 -0.266 0.000 2.154 86 K HA 0.603 4.937 4.320 0.022 0.000 0.264 86 K C -0.365 176.146 176.600 -0.150 0.000 1.008 86 K CA -0.568 55.555 56.287 -0.273 0.000 0.937 86 K CB 1.332 33.386 32.500 -0.744 0.000 1.002 86 K HN 0.445 nan 8.250 nan 0.000 0.469 87 I N 1.603 122.113 120.570 -0.101 0.000 2.404 87 I HA 0.274 4.457 4.170 0.022 0.000 0.293 87 I C -0.405 175.625 176.117 -0.145 0.000 0.992 87 I CA -0.676 60.440 61.300 -0.307 0.000 1.149 87 I CB 1.921 39.523 38.000 -0.663 0.000 1.315 87 I HN 0.584 nan 8.210 nan 0.000 0.446 88 A N 7.922 130.589 122.820 -0.255 0.000 2.276 88 A HA 0.795 5.129 4.320 0.022 0.000 0.316 88 A C -0.545 176.913 177.584 -0.211 0.000 1.229 88 A CA -0.410 51.468 52.037 -0.266 0.000 0.851 88 A CB 0.394 19.084 19.000 -0.517 0.000 1.165 88 A HN 0.665 nan 8.150 nan 0.000 0.513 89 I N 1.903 122.430 120.570 -0.072 0.000 2.433 89 I HA 0.364 4.547 4.170 0.022 0.000 0.292 89 I C -0.968 175.218 176.117 0.114 0.000 1.001 89 I CA -0.454 60.904 61.300 0.097 0.000 1.119 89 I CB 2.163 40.271 38.000 0.178 0.000 1.289 89 I HN 0.670 nan 8.210 nan 0.000 0.438 90 D N 5.807 126.288 120.400 0.134 0.000 2.780 90 D HA 0.470 5.124 4.640 0.022 0.000 0.242 90 D C -0.818 175.583 176.300 0.169 0.000 1.135 90 D CA -0.429 53.650 54.000 0.131 0.000 0.859 90 D CB 1.907 42.805 40.800 0.164 0.000 1.530 90 D HN 0.177 nan 8.370 nan 0.000 0.493 91 I N 3.392 124.084 120.570 0.204 0.000 2.342 91 I HA 0.319 4.503 4.170 0.022 0.000 0.291 91 I C 0.075 176.309 176.117 0.194 0.000 1.010 91 I CA -0.540 60.891 61.300 0.218 0.000 1.308 91 I CB 0.799 38.989 38.000 0.317 0.000 1.400 91 I HN 0.187 nan 8.210 nan 0.000 0.488 92 K N 4.579 125.067 120.400 0.147 0.000 2.385 92 K HA 0.708 5.041 4.320 0.022 0.000 0.248 92 K C -0.579 176.238 176.600 0.363 0.000 0.955 92 K CA -0.673 55.741 56.287 0.212 0.000 0.816 92 K CB 2.613 35.176 32.500 0.104 0.000 1.250 92 K HN 0.531 nan 8.250 nan 0.000 0.434 93 T N -0.111 114.739 114.554 0.492 0.000 2.916 93 T HA 0.525 4.888 4.350 0.022 0.000 0.305 93 T C -0.737 174.204 174.700 0.402 0.000 1.119 93 T CA -0.583 61.841 62.100 0.540 0.000 1.008 93 T CB 2.288 71.469 68.868 0.523 0.000 1.129 93 T HN 0.530 nan 8.240 nan 0.000 0.480 94 T N 1.102 115.797 114.554 0.234 0.000 2.816 94 T HA 0.712 5.075 4.350 0.022 0.000 0.299 94 T C -1.919 172.711 174.700 -0.117 0.000 1.230 94 T CA -0.712 61.356 62.100 -0.052 0.000 1.007 94 T CB 1.117 69.644 68.868 -0.569 0.000 1.289 94 T HN 0.610 nan 8.240 nan 0.000 0.508 95 Y N -0.565 119.500 120.300 -0.393 0.000 2.630 95 Y HA 0.874 5.435 4.550 0.018 0.000 0.337 95 Y C -0.343 175.318 175.900 -0.400 0.000 1.051 95 Y CA -0.838 56.813 58.100 -0.748 0.000 1.121 95 Y CB 1.692 39.617 38.460 -0.892 0.000 1.299 95 Y HN 0.577 nan 8.280 nan 0.000 0.498 96 T N 0.838 115.201 114.554 -0.318 0.000 2.903 96 T HA 0.280 4.644 4.350 0.022 0.000 0.299 96 T C -0.186 174.504 174.700 -0.016 0.000 1.093 96 T CA -0.722 61.232 62.100 -0.243 0.000 1.002 96 T CB 1.380 70.160 68.868 -0.146 0.000 1.127 96 T HN 0.859 nan 8.240 nan 0.000 0.488 97 N N 1.011 119.709 118.700 -0.002 0.000 2.424 97 N HA 0.272 5.025 4.740 0.022 0.000 0.178 97 N C -0.021 175.523 175.510 0.057 0.000 1.060 97 N CA 0.346 53.449 53.050 0.087 0.000 0.901 97 N CB 0.283 38.821 38.487 0.085 0.000 0.979 97 N HN 0.687 nan 8.380 nan 0.000 0.451 98 K N 0.827 121.244 120.400 0.028 0.000 2.561 98 K HA 0.321 4.654 4.320 0.022 0.000 0.254 98 K C -1.045 175.568 176.600 0.022 0.000 0.942 98 K CA -0.706 55.599 56.287 0.031 0.000 0.818 98 K CB 0.476 32.993 32.500 0.029 0.000 1.306 98 K HN 0.111 nan 8.250 nan 0.000 0.435 99 E N 1.039 121.253 120.200 0.024 0.000 2.467 99 E HA 0.293 4.656 4.350 0.022 0.000 0.264 99 E C 1.301 177.923 176.600 0.036 0.000 1.020 99 E CA 2.031 58.443 56.400 0.019 0.000 0.945 99 E CB 0.298 30.005 29.700 0.011 0.000 0.942 99 E HN 1.370 nan 8.360 nan 0.000 0.449 100 N N -1.469 117.268 118.700 0.062 0.000 2.984 100 N HA -0.239 4.514 4.740 0.022 0.000 0.227 100 N C 0.301 175.940 175.510 0.214 0.000 0.903 100 N CA 1.190 54.312 53.050 0.120 0.000 0.995 100 N CB -2.256 36.259 38.487 0.046 0.000 1.065 100 N HN 0.765 nan 8.380 nan 0.000 0.585 101 E N -0.163 120.110 120.200 0.120 0.000 2.428 101 E HA 0.677 5.041 4.350 0.022 0.000 0.257 101 E C 0.699 177.295 176.600 -0.007 0.000 1.197 101 E CA 0.797 57.241 56.400 0.074 0.000 0.974 101 E CB -0.200 29.498 29.700 -0.003 0.000 0.976 101 E HN 2.073 nan 8.360 nan 0.000 0.463 102 K N 0.297 120.566 120.400 -0.218 0.000 2.237 102 K HA 0.628 4.961 4.320 0.022 0.000 0.270 102 K C 0.327 176.854 176.600 -0.122 0.000 1.015 102 K CA 0.315 56.360 56.287 -0.402 0.000 0.949 102 K CB -0.263 31.810 32.500 -0.711 0.000 0.976 102 K HN 1.151 nan 8.250 nan 0.000 0.472 103 I N -2.320 118.257 120.570 0.012 0.000 3.145 103 I HA 0.789 4.973 4.170 0.022 0.000 0.313 103 I C -0.410 175.807 176.117 0.167 0.000 1.122 103 I CA -1.282 60.007 61.300 -0.017 0.000 0.987 103 I CB 2.684 40.583 38.000 -0.169 0.000 1.236 103 I HN 0.783 nan 8.210 nan 0.000 0.453 104 K N 1.389 121.729 120.400 -0.101 0.000 2.575 104 K HA 0.612 4.945 4.320 0.022 0.000 0.279 104 K C -2.156 174.275 176.600 -0.282 0.000 0.969 104 K CA -0.714 55.597 56.287 0.041 0.000 0.868 104 K CB 2.056 34.591 32.500 0.059 0.000 1.457 104 K HN 0.584 nan 8.250 nan 0.000 0.426 105 F N 0.320 120.353 119.950 0.138 0.000 2.593 105 F HA 0.431 4.966 4.527 0.013 0.000 0.320 105 F C -0.036 175.822 175.800 0.097 0.000 1.060 105 F CA -0.692 57.374 58.000 0.109 0.000 0.940 105 F CB 2.514 41.592 39.000 0.131 0.000 1.268 105 F HN 0.613 nan 8.300 nan 0.000 0.475 106 T N 0.078 114.799 114.554 0.280 0.000 2.795 106 T HA 0.553 4.916 4.350 0.022 0.000 0.282 106 T C -0.173 174.630 174.700 0.171 0.000 0.980 106 T CA -0.636 61.563 62.100 0.164 0.000 1.012 106 T CB 0.969 69.908 68.868 0.119 0.000 0.936 106 T HN 0.571 nan 8.240 nan 0.000 0.457 107 L N 2.407 123.685 121.223 0.093 0.000 3.017 107 L HA 0.511 4.864 4.340 0.022 0.000 0.255 107 L C 1.177 178.082 176.870 0.057 0.000 1.247 107 L CA -0.364 54.530 54.840 0.090 0.000 1.038 107 L CB -0.523 41.571 42.059 0.059 0.000 1.380 107 L HN 1.239 nan 8.230 nan 0.000 0.548 108 G N -0.580 108.246 108.800 0.044 0.000 2.619 108 G HA2 -0.041 3.933 3.960 0.022 0.000 0.686 108 G HA3 -0.041 3.933 3.960 0.022 0.000 0.686 108 G C -0.061 174.773 174.900 -0.110 0.000 1.256 108 G CA -0.697 44.418 45.100 0.025 0.000 0.826 108 G HN 0.309 nan 8.290 nan 0.000 0.619 109 G N -0.991 107.691 108.800 -0.196 0.000 2.527 109 G HA2 0.587 4.561 3.960 0.022 0.000 0.248 109 G HA3 0.587 4.561 3.960 0.022 0.000 0.248 109 G C 0.553 175.219 174.900 -0.390 0.000 1.231 109 G CA 0.530 45.440 45.100 -0.318 0.000 0.838 109 G HN 1.796 nan 8.290 nan 0.000 0.570 110 Y N -1.421 118.712 120.300 -0.279 0.000 2.555 110 Y HA 0.329 4.894 4.550 0.025 0.000 0.259 110 Y C 1.565 177.336 175.900 -0.216 0.000 1.179 110 Y CA 0.057 58.007 58.100 -0.250 0.000 1.230 110 Y CB -0.086 38.370 38.460 -0.007 0.000 1.146 110 Y HN 0.435 nan 8.280 nan 0.000 0.526 111 T N -3.377 110.987 114.554 -0.317 0.000 3.091 111 T HA 0.305 4.669 4.350 0.022 0.000 0.277 111 T C 0.805 175.344 174.700 -0.269 0.000 0.996 111 T CA 0.316 62.284 62.100 -0.219 0.000 0.897 111 T CB -0.335 68.404 68.868 -0.215 0.000 1.109 111 T HN 0.336 nan 8.240 nan 0.000 0.534 112 S N 1.790 117.233 115.700 -0.428 0.000 4.041 112 S HA 0.349 4.832 4.470 0.022 0.000 0.194 112 S C 1.404 175.741 174.600 -0.438 0.000 0.942 112 S CA -0.001 57.973 58.200 -0.377 0.000 1.642 112 S CB -1.022 61.967 63.200 -0.352 0.000 0.665 112 S HN 0.292 nan 8.310 nan 0.000 0.698 113 F N 2.545 122.364 119.950 -0.219 0.000 2.236 113 F HA -0.007 4.529 4.527 0.015 0.000 0.302 113 F C 2.063 177.504 175.800 -0.598 0.000 1.073 113 F CA 0.925 58.766 58.000 -0.266 0.000 1.336 113 F CB -1.303 37.616 39.000 -0.136 0.000 1.040 113 F HN 0.399 nan 8.300 nan 0.000 0.507 114 I N -1.347 118.677 120.570 -0.910 0.000 2.928 114 I HA 0.075 4.258 4.170 0.022 0.000 0.266 114 I C 2.141 177.956 176.117 -0.503 0.000 1.234 114 I CA 0.943 61.702 61.300 -0.902 0.000 1.483 114 I CB -0.380 37.225 38.000 -0.658 0.000 1.097 114 I HN 0.033 nan 8.210 nan 0.000 0.455 115 R N 0.733 121.025 120.500 -0.346 0.000 2.254 115 R HA 0.230 4.583 4.340 0.022 0.000 0.193 115 R C 0.315 176.545 176.300 -0.118 0.000 0.929 115 R CA 0.110 56.102 56.100 -0.180 0.000 1.038 115 R CB 0.182 30.409 30.300 -0.123 0.000 1.009 115 R HN 0.334 nan 8.270 nan 0.000 0.512 116 N N 0.769 119.397 118.700 -0.120 0.000 2.577 116 N HA 0.000 4.754 4.740 0.022 0.000 0.275 116 N C -0.453 175.061 175.510 0.008 0.000 1.091 116 N CA -0.052 52.975 53.050 -0.039 0.000 0.843 116 N CB 1.223 39.692 38.487 -0.030 0.000 1.295 116 N HN -0.121 nan 8.380 nan 0.000 0.530 117 N N 1.837 120.573 118.700 0.060 0.000 2.484 117 N HA -0.185 4.568 4.740 0.022 0.000 0.193 117 N C 0.703 176.340 175.510 0.212 0.000 1.033 117 N CA 2.299 55.454 53.050 0.175 0.000 0.906 117 N CB 0.246 38.843 38.487 0.184 0.000 0.947 117 N HN 0.666 nan 8.380 nan 0.000 0.448 118 T N -4.744 109.893 114.554 0.139 0.000 3.275 118 T HA 0.212 4.575 4.350 0.022 0.000 0.298 118 T C 0.044 174.791 174.700 0.079 0.000 0.988 118 T CA -0.654 61.522 62.100 0.127 0.000 0.936 118 T CB -0.016 68.910 68.868 0.097 0.000 1.159 118 T HN 0.017 nan 8.240 nan 0.000 0.519 119 K N 2.078 122.524 120.400 0.076 0.000 2.262 119 K HA 0.371 4.704 4.320 0.022 0.000 0.282 119 K C -0.364 176.264 176.600 0.048 0.000 1.066 119 K CA -0.219 56.088 56.287 0.033 0.000 0.901 119 K CB -0.043 32.455 32.500 -0.004 0.000 1.089 119 K HN 0.216 nan 8.250 nan 0.000 0.476 120 N N 2.105 120.756 118.700 -0.082 0.000 2.758 120 N HA -0.238 4.515 4.740 0.022 0.000 0.248 120 N C -1.190 174.146 175.510 -0.291 0.000 1.076 120 N CA 0.943 53.844 53.050 -0.248 0.000 0.696 120 N CB -1.075 37.434 38.487 0.037 0.000 0.979 120 N HN 0.563 nan 8.380 nan 0.000 0.550 121 I N -1.618 118.733 120.570 -0.364 0.000 2.752 121 I HA 0.294 4.477 4.170 0.022 0.000 0.295 121 I C 0.964 177.036 176.117 -0.075 0.000 1.219 121 I CA -0.961 60.276 61.300 -0.104 0.000 1.030 121 I CB 1.556 39.618 38.000 0.104 0.000 1.259 121 I HN -0.173 nan 8.210 nan 0.000 0.423 122 V N 5.915 125.859 119.914 0.050 0.000 2.343 122 V HA -0.151 3.982 4.120 0.022 0.000 0.247 122 V C 0.006 175.963 176.094 -0.228 0.000 1.051 122 V CA 1.613 63.908 62.300 -0.008 0.000 1.036 122 V CB -0.770 31.061 31.823 0.014 0.000 0.654 122 V HN 0.595 nan 8.190 nan 0.000 0.451 123 Y N -1.877 118.560 120.300 0.228 0.000 2.536 123 Y HA 0.517 5.081 4.550 0.023 0.000 0.347 123 Y C -2.409 173.639 175.900 0.247 0.000 1.000 123 Y CA -3.157 55.016 58.100 0.121 0.000 1.051 123 Y CB 1.149 39.534 38.460 -0.124 0.000 1.259 123 Y HN -0.072 nan 8.280 nan 0.000 0.468 124 P HA -0.095 nan 4.420 nan 0.000 0.264 124 P C 0.535 178.095 177.300 0.433 0.000 1.179 124 P CA 0.501 63.787 63.100 0.311 0.000 0.763 124 P CB 0.386 32.207 31.700 0.202 0.000 0.806 125 F N 4.056 124.197 119.950 0.319 0.000 2.161 125 F HA -0.250 4.289 4.527 0.020 0.000 0.300 125 F C 1.632 177.673 175.800 0.402 0.000 1.089 125 F CA 2.202 60.444 58.000 0.403 0.000 1.282 125 F CB -0.381 38.797 39.000 0.296 0.000 1.010 125 F HN 0.327 nan 8.300 nan 0.000 0.485 126 D N -0.587 119.993 120.400 0.300 0.000 2.264 126 D HA -0.213 4.441 4.640 0.022 0.000 0.208 126 D C 1.587 177.895 176.300 0.014 0.000 0.966 126 D CA 1.089 55.172 54.000 0.138 0.000 0.864 126 D CB -1.143 39.751 40.800 0.157 0.000 0.933 126 D HN 0.473 nan 8.370 nan 0.000 0.499 127 Q N -1.003 118.775 119.800 -0.037 0.000 2.472 127 Q HA -0.016 4.337 4.340 0.022 0.000 0.208 127 Q C -0.286 175.482 176.000 -0.388 0.000 0.958 127 Q CA 0.361 56.015 55.803 -0.248 0.000 0.932 127 Q CB -0.031 28.466 28.738 -0.401 0.000 1.007 127 Q HN 0.443 nan 8.270 nan 0.000 0.508 128 Y N 0.168 120.348 120.300 -0.200 0.000 2.330 128 Y HA 0.155 4.720 4.550 0.025 0.000 0.336 128 Y C 1.029 176.750 175.900 -0.299 0.000 1.036 128 Y CA -0.809 57.117 58.100 -0.290 0.000 1.125 128 Y CB 0.818 39.063 38.460 -0.360 0.000 1.194 128 Y HN -0.013 nan 8.280 nan 0.000 0.469 129 I N -0.301 120.188 120.570 -0.135 0.000 4.018 129 I HA 0.670 4.853 4.170 0.022 0.000 0.337 129 I C 0.443 176.480 176.117 -0.133 0.000 1.327 129 I CA -0.004 61.234 61.300 -0.103 0.000 1.100 129 I CB 0.355 38.318 38.000 -0.063 0.000 1.025 129 I HN 0.375 nan 8.210 nan 0.000 0.396 130 A N 0.377 123.000 122.820 -0.328 0.000 2.566 130 A HA 0.697 5.031 4.320 0.022 0.000 0.297 130 A C -1.503 175.656 177.584 -0.708 0.000 1.059 130 A CA -0.440 51.391 52.037 -0.344 0.000 0.691 130 A CB 0.856 19.631 19.000 -0.374 0.000 1.282 130 A HN 0.271 nan 8.150 nan 0.000 0.401 131 H N 1.283 120.343 119.070 -0.017 0.000 2.970 131 H HA 0.338 4.907 4.556 0.021 0.000 0.315 131 H C -1.501 173.958 175.328 0.219 0.000 0.992 131 H CA -0.254 55.825 56.048 0.052 0.000 1.363 131 H CB 0.807 30.697 29.762 0.213 0.000 1.532 131 H HN 0.660 nan 8.280 nan 0.000 0.514 132 W N 3.137 124.490 121.300 0.088 0.000 2.570 132 W HA 0.390 5.061 4.660 0.019 0.000 0.337 132 W C -0.052 176.494 176.519 0.046 0.000 1.067 132 W CA -0.883 56.487 57.345 0.041 0.000 1.229 132 W CB 1.100 30.549 29.460 -0.019 0.000 1.355 132 W HN 0.336 nan 8.180 nan 0.000 0.555 133 I N 4.510 125.224 120.570 0.240 0.000 2.362 133 I HA 0.283 4.467 4.170 0.022 0.000 0.289 133 I C -0.142 175.928 176.117 -0.078 0.000 0.994 133 I CA -1.182 60.168 61.300 0.083 0.000 1.158 133 I CB 0.899 38.930 38.000 0.051 0.000 1.315 133 I HN 0.197 nan 8.210 nan 0.000 0.451 134 I N 5.697 126.190 120.570 -0.129 0.000 2.301 134 I HA 0.311 4.494 4.170 0.022 0.000 0.292 134 I C 0.852 176.615 176.117 -0.590 0.000 1.046 134 I CA -0.154 60.938 61.300 -0.346 0.000 1.282 134 I CB 1.251 39.145 38.000 -0.175 0.000 1.409 134 I HN 0.609 nan 8.210 nan 0.000 0.484 135 G N 5.778 113.806 108.800 -1.287 0.000 2.356 135 G HA2 0.527 4.500 3.960 0.022 0.000 0.322 135 G HA3 0.527 4.500 3.960 0.022 0.000 0.322 135 G C -1.398 172.954 174.900 -0.913 0.000 1.125 135 G CA -0.229 44.032 45.100 -1.399 0.000 0.885 135 G HN 0.382 nan 8.290 nan 0.000 0.467 136 Y N 0.838 121.001 120.300 -0.228 0.000 2.364 136 Y HA 0.485 5.051 4.550 0.026 0.000 0.340 136 Y C 0.006 175.958 175.900 0.087 0.000 0.975 136 Y CA -0.625 57.366 58.100 -0.181 0.000 1.089 136 Y CB 2.743 40.960 38.460 -0.405 0.000 1.192 136 Y HN 0.363 nan 8.280 nan 0.000 0.454 137 V N 4.694 124.718 119.914 0.183 0.000 2.444 137 V HA 0.393 4.526 4.120 0.022 0.000 0.294 137 V C -1.101 175.059 176.094 0.110 0.000 1.022 137 V CA -1.133 61.246 62.300 0.132 0.000 0.850 137 V CB 0.508 32.383 31.823 0.086 0.000 0.992 137 V HN 0.633 nan 8.190 nan 0.000 0.426 138 Y N 1.106 121.478 120.300 0.121 0.000 2.485 138 Y HA 0.816 5.374 4.550 0.015 0.000 0.345 138 Y C 0.042 176.044 175.900 0.171 0.000 0.998 138 Y CA -1.102 57.074 58.100 0.127 0.000 1.059 138 Y CB 1.491 40.077 38.460 0.210 0.000 1.234 138 Y HN 0.426 nan 8.280 nan 0.000 0.461 139 T N 3.356 118.031 114.554 0.201 0.000 2.729 139 T HA 0.562 4.925 4.350 0.022 0.000 0.296 139 T C 0.475 175.355 174.700 0.300 0.000 0.928 139 T CA -0.372 61.816 62.100 0.146 0.000 1.045 139 T CB 0.091 69.033 68.868 0.123 0.000 0.902 139 T HN 0.977 nan 8.240 nan 0.000 0.500 140 R N 2.566 123.216 120.500 0.249 0.000 2.491 140 R HA 0.602 4.955 4.340 0.022 0.000 0.283 140 R C -0.159 176.256 176.300 0.193 0.000 1.072 140 R CA -0.343 55.951 56.100 0.322 0.000 1.048 140 R CB -0.050 30.360 30.300 0.183 0.000 0.983 140 R HN 0.592 nan 8.270 nan 0.000 0.450 150 T N -1.024 113.335 114.554 -0.325 0.000 2.902 150 T HA 0.840 5.203 4.350 0.022 0.000 0.280 150 T C -0.020 174.417 174.700 -0.438 0.000 0.992 150 T CA -0.376 61.514 62.100 -0.351 0.000 1.015 150 T CB 0.463 69.056 68.868 -0.457 0.000 1.044 150 T HN 0.616 nan 8.240 nan 0.000 0.520 151 Y N -0.759 119.421 120.300 -0.200 0.000 2.665 151 Y HA 0.521 5.084 4.550 0.021 0.000 0.336 151 Y C 0.548 176.378 175.900 -0.117 0.000 1.085 151 Y CA -1.294 56.732 58.100 -0.124 0.000 1.096 151 Y CB 1.929 40.333 38.460 -0.093 0.000 1.301 151 Y HN 0.636 nan 8.280 nan 0.000 0.493 152 N N 0.252 119.012 118.700 0.100 0.000 2.432 152 N HA 0.366 5.119 4.740 0.022 0.000 0.292 152 N C 0.807 176.346 175.510 0.048 0.000 1.193 152 N CA -0.471 52.602 53.050 0.037 0.000 0.878 152 N CB 1.969 40.464 38.487 0.012 0.000 1.252 152 N HN 0.644 nan 8.380 nan 0.000 0.520 153 I N 1.728 122.313 120.570 0.026 0.000 2.236 153 I HA -0.366 3.817 4.170 0.022 0.000 0.249 153 I C 2.441 178.571 176.117 0.021 0.000 1.102 153 I CA 1.884 63.197 61.300 0.022 0.000 1.365 153 I CB -0.633 37.378 38.000 0.018 0.000 1.051 153 I HN 0.686 nan 8.210 nan 0.000 0.420 154 N N 0.542 119.256 118.700 0.023 0.000 2.585 154 N HA -0.170 4.584 4.740 0.022 0.000 0.188 154 N C 1.494 177.021 175.510 0.027 0.000 1.102 154 N CA 1.416 54.479 53.050 0.021 0.000 0.920 154 N CB -0.594 37.904 38.487 0.017 0.000 0.963 154 N HN 0.592 nan 8.380 nan 0.000 0.447 155 E N -0.717 119.509 120.200 0.042 0.000 2.548 155 E HA 0.292 4.656 4.350 0.022 0.000 0.206 155 E C 1.087 177.682 176.600 -0.008 0.000 1.005 155 E CA -0.342 56.092 56.400 0.056 0.000 0.951 155 E CB 0.305 30.107 29.700 0.169 0.000 1.035 155 E HN 0.482 nan 8.360 nan 0.000 0.470 156 L N 0.792 122.001 121.223 -0.024 0.000 2.129 156 L HA -0.254 4.099 4.340 0.022 0.000 0.212 156 L C 1.346 178.163 176.870 -0.087 0.000 1.087 156 L CA 1.555 56.357 54.840 -0.063 0.000 0.757 156 L CB -0.413 41.631 42.059 -0.025 0.000 0.896 156 L HN 0.225 nan 8.230 nan 0.000 0.434 157 N N -0.812 117.854 118.700 -0.057 0.000 2.463 157 N HA -0.068 4.685 4.740 0.022 0.000 0.181 157 N C 1.847 177.312 175.510 -0.075 0.000 1.078 157 N CA 0.839 53.854 53.050 -0.057 0.000 0.902 157 N CB 0.015 38.485 38.487 -0.029 0.000 0.970 157 N HN 0.404 nan 8.380 nan 0.000 0.451 158 E N 0.832 120.983 120.200 -0.082 0.000 2.385 158 E HA 0.124 4.488 4.350 0.022 0.000 0.194 158 E C 0.571 177.064 176.600 -0.179 0.000 1.013 158 E CA 0.129 56.487 56.400 -0.070 0.000 0.866 158 E CB -0.434 29.279 29.700 0.023 0.000 0.832 158 E HN 0.325 nan 8.360 nan 0.000 0.500 159 I N 2.860 123.200 120.570 -0.384 0.000 2.533 159 I HA 0.163 4.346 4.170 0.022 0.000 0.284 159 I C -1.969 173.953 176.117 -0.325 0.000 1.109 159 I CA -1.814 59.109 61.300 -0.628 0.000 1.412 159 I CB 1.214 38.754 38.000 -0.766 0.000 1.396 159 I HN 0.146 nan 8.210 nan 0.000 0.543 160 P HA 0.168 nan 4.420 nan 0.000 0.271 160 P C -0.421 176.746 177.300 -0.221 0.000 1.226 160 P CA -0.290 62.707 63.100 -0.172 0.000 0.765 160 P CB 0.557 32.199 31.700 -0.098 0.000 0.835 161 K N 4.750 124.982 120.400 -0.280 0.000 2.185 161 K HA 0.301 4.634 4.320 0.022 0.000 0.271 161 K C -1.724 174.595 176.600 -0.468 0.000 1.013 161 K CA -1.245 54.770 56.287 -0.454 0.000 0.943 161 K CB -0.715 31.419 32.500 -0.609 0.000 0.998 161 K HN 0.490 nan 8.250 nan 0.000 0.468 162 P HA 0.183 nan 4.420 nan 0.000 0.259 162 P C -1.369 175.886 177.300 -0.075 0.000 1.530 162 P CA 0.033 62.999 63.100 -0.224 0.000 1.022 162 P CB -0.669 30.948 31.700 -0.139 0.000 1.514 163 Y N -4.931 115.378 120.300 0.016 0.000 2.544 163 Y HA 0.678 5.240 4.550 0.020 0.000 0.342 163 Y C 1.000 176.959 175.900 0.098 0.000 1.062 163 Y CA -1.207 56.968 58.100 0.126 0.000 1.023 163 Y CB 0.168 38.724 38.460 0.159 0.000 1.308 163 Y HN -0.336 nan 8.280 nan 0.000 0.457 164 K N 1.430 122.010 120.400 0.300 0.000 2.242 164 K HA 0.640 4.973 4.320 0.022 0.000 0.200 164 K C 0.604 177.335 176.600 0.219 0.000 1.050 164 K CA 0.846 57.241 56.287 0.180 0.000 0.981 164 K CB -0.128 32.441 32.500 0.116 0.000 0.795 164 K HN 1.416 nan 8.250 nan 0.000 0.477 165 G N -0.863 108.091 108.800 0.258 0.000 2.733 165 G HA2 0.513 4.486 3.960 0.022 0.000 0.297 165 G HA3 0.513 4.486 3.960 0.022 0.000 0.297 165 G C -1.752 173.226 174.900 0.129 0.000 1.422 165 G CA -0.230 44.962 45.100 0.153 0.000 0.942 165 G HN 0.279 nan 8.290 nan 0.000 0.510 166 V N 1.044 120.965 119.914 0.012 0.000 2.638 166 V HA 0.598 4.731 4.120 0.022 0.000 0.306 166 V C -0.367 175.652 176.094 -0.125 0.000 1.052 166 V CA -0.833 61.421 62.300 -0.078 0.000 0.885 166 V CB 1.983 33.663 31.823 -0.238 0.000 0.999 166 V HN 0.764 nan 8.190 nan 0.000 0.424 167 K N 2.507 122.817 120.400 -0.150 0.000 2.385 167 K HA 0.861 5.194 4.320 0.022 0.000 0.248 167 K C -1.535 174.994 176.600 -0.118 0.000 0.955 167 K CA -0.782 55.368 56.287 -0.228 0.000 0.816 167 K CB 2.895 35.046 32.500 -0.581 0.000 1.250 167 K HN 0.413 nan 8.250 nan 0.000 0.434 168 V N 3.592 123.480 119.914 -0.042 0.000 2.925 168 V HA 0.759 4.892 4.120 0.022 0.000 0.311 168 V C -1.893 174.243 176.094 0.070 0.000 1.104 168 V CA -0.595 61.544 62.300 -0.269 0.000 0.954 168 V CB 1.403 32.881 31.823 -0.575 0.000 1.022 168 V HN 0.715 nan 8.190 nan 0.000 0.427 169 F N 4.123 124.009 119.950 -0.107 0.000 2.643 169 F HA 0.812 5.355 4.527 0.025 0.000 0.314 169 F C -1.522 174.156 175.800 -0.204 0.000 1.096 169 F CA -1.289 56.646 58.000 -0.108 0.000 0.953 169 F CB 1.835 40.751 39.000 -0.139 0.000 1.345 169 F HN 0.570 nan 8.300 nan 0.000 0.468 170 L N 2.269 123.511 121.223 0.032 0.000 2.362 170 L HA 0.739 5.092 4.340 0.022 0.000 0.275 170 L C -1.340 175.516 176.870 -0.022 0.000 0.998 170 L CA -0.431 54.356 54.840 -0.090 0.000 0.820 170 L CB 1.787 43.700 42.059 -0.243 0.000 1.270 170 L HN 0.927 nan 8.230 nan 0.000 0.415 171 Q N 2.122 121.934 119.800 0.021 0.000 2.534 171 Q HA 0.356 4.710 4.340 0.022 0.000 0.290 171 Q C -1.795 174.188 176.000 -0.027 0.000 0.991 171 Q CA -0.569 55.198 55.803 -0.060 0.000 0.783 171 Q CB 2.130 30.870 28.738 0.003 0.000 1.470 171 Q HN 0.680 nan 8.270 nan 0.000 0.406 172 D N 1.251 121.601 120.400 -0.084 0.000 2.382 172 D HA 0.112 4.766 4.640 0.022 0.000 0.245 172 D C 0.483 176.746 176.300 -0.062 0.000 1.120 172 D CA 0.053 54.080 54.000 0.046 0.000 0.890 172 D CB 0.972 41.736 40.800 -0.061 0.000 1.201 172 D HN 0.518 nan 8.370 nan 0.000 0.433 173 K N 2.791 123.241 120.400 0.084 0.000 2.009 173 K HA -0.169 4.164 4.320 0.022 0.000 0.210 173 K C 1.876 178.297 176.600 -0.299 0.000 1.049 173 K CA 1.412 57.688 56.287 -0.018 0.000 0.929 173 K CB -0.136 32.432 32.500 0.113 0.000 0.714 173 K HN 0.801 nan 8.250 nan 0.000 0.440 174 W N 0.475 121.453 121.300 -0.536 0.000 2.331 174 W HA -0.183 4.490 4.660 0.021 0.000 0.291 174 W C 1.245 177.573 176.519 -0.319 0.000 1.214 174 W CA 0.817 57.624 57.345 -0.897 0.000 1.228 174 W CB -0.860 28.333 29.460 -0.445 0.000 1.135 174 W HN -0.060 nan 8.180 nan 0.000 0.537 175 V N 3.168 122.534 119.914 -0.914 0.000 2.427 175 V HA -0.281 3.852 4.120 0.022 0.000 0.248 175 V C 2.394 178.245 176.094 -0.405 0.000 1.051 175 V CA 2.323 64.052 62.300 -0.952 0.000 1.048 175 V CB -0.634 30.596 31.823 -0.987 0.000 0.666 175 V HN 0.384 nan 8.190 nan 0.000 0.456 176 I N -1.674 118.740 120.570 -0.261 0.000 3.956 176 I HA 0.479 4.663 4.170 0.022 0.000 0.333 176 I C 1.016 177.135 176.117 0.003 0.000 1.302 176 I CA -0.196 61.020 61.300 -0.139 0.000 1.122 176 I CB -0.234 37.784 38.000 0.031 0.000 1.013 176 I HN 0.071 nan 8.210 nan 0.000 0.405 177 A N 1.834 124.671 122.820 0.030 0.000 2.462 177 A HA 0.608 4.941 4.320 0.022 0.000 0.243 177 A C 0.647 178.455 177.584 0.372 0.000 1.076 177 A CA 0.416 52.571 52.037 0.196 0.000 0.773 177 A CB -0.058 19.047 19.000 0.174 0.000 1.010 177 A HN 0.506 nan 8.150 nan 0.000 0.493 178 G N -0.150 108.864 108.800 0.356 0.000 2.795 178 G HA2 0.497 4.470 3.960 0.022 0.000 0.267 178 G HA3 0.497 4.470 3.960 0.022 0.000 0.267 178 G C -0.078 175.093 174.900 0.452 0.000 1.362 178 G CA 0.303 45.555 45.100 0.253 0.000 1.048 178 G HN 0.726 nan 8.290 nan 0.000 0.547 179 D N -1.563 118.934 120.400 0.162 0.000 2.469 179 D HA 0.138 4.791 4.640 0.022 0.000 0.215 179 D C 0.356 176.792 176.300 0.228 0.000 1.154 179 D CA -0.051 53.896 54.000 -0.088 0.000 0.832 179 D CB 0.081 40.619 40.800 -0.438 0.000 1.008 179 D HN 0.191 nan 8.370 nan 0.000 0.506 180 L N 0.727 122.167 121.223 0.363 0.000 2.342 180 L HA 0.712 5.066 4.340 0.022 0.000 0.271 180 L C 0.289 177.422 176.870 0.439 0.000 1.008 180 L CA -1.608 53.452 54.840 0.366 0.000 0.818 180 L CB 1.974 44.178 42.059 0.240 0.000 1.296 180 L HN -0.108 nan 8.230 nan 0.000 0.427 181 A N 1.105 124.178 122.820 0.421 0.000 2.498 181 A HA 0.362 4.695 4.320 0.022 0.000 0.239 181 A C 1.152 178.853 177.584 0.195 0.000 1.068 181 A CA 0.473 52.703 52.037 0.322 0.000 0.766 181 A CB 0.341 19.624 19.000 0.473 0.000 1.003 181 A HN 0.990 nan 8.150 nan 0.000 0.497 182 G N 0.367 109.236 108.800 0.114 0.000 2.777 182 G HA2 0.345 4.318 3.960 0.022 0.000 0.211 182 G HA3 0.345 4.318 3.960 0.022 0.000 0.211 182 G C 0.512 175.465 174.900 0.089 0.000 1.149 182 G CA 0.980 46.131 45.100 0.085 0.000 0.785 182 G HN 1.561 nan 8.290 nan 0.000 0.536 183 S N -2.286 113.482 115.700 0.113 0.000 2.550 183 S HA 0.647 5.130 4.470 0.022 0.000 0.270 183 S C 0.643 175.316 174.600 0.121 0.000 1.145 183 S CA 0.042 58.297 58.200 0.092 0.000 0.852 183 S CB 1.478 64.712 63.200 0.057 0.000 1.119 183 S HN 0.256 nan 8.310 nan 0.000 0.465 184 G N 2.000 110.858 108.800 0.096 0.000 2.658 184 G HA2 -0.001 3.973 3.960 0.022 0.000 0.217 184 G HA3 -0.001 3.973 3.960 0.022 0.000 0.217 184 G C 1.106 176.042 174.900 0.060 0.000 1.319 184 G CA 0.666 45.825 45.100 0.099 0.000 0.885 184 G HN 0.837 nan 8.290 nan 0.000 0.553 185 N N 1.085 119.805 118.700 0.033 0.000 2.289 185 N HA -0.094 4.659 4.740 0.022 0.000 0.184 185 N C 1.673 177.171 175.510 -0.020 0.000 1.016 185 N CA 2.042 55.097 53.050 0.009 0.000 0.872 185 N CB -1.041 37.451 38.487 0.008 0.000 0.973 185 N HN 0.397 nan 8.380 nan 0.000 0.433 186 T N -3.725 110.816 114.554 -0.022 0.000 3.163 186 T HA 0.085 4.449 4.350 0.022 0.000 0.252 186 T C 0.227 174.854 174.700 -0.122 0.000 1.056 186 T CA 0.091 62.158 62.100 -0.055 0.000 0.947 186 T CB -1.380 67.475 68.868 -0.022 0.000 1.016 186 T HN 0.384 nan 8.240 nan 0.000 0.554 187 T N 0.678 115.145 114.554 -0.145 0.000 3.219 187 T HA -0.237 4.127 4.350 0.022 0.000 0.433 187 T C -0.272 174.195 174.700 -0.389 0.000 0.771 187 T CA 0.342 62.226 62.100 -0.359 0.000 2.178 187 T CB -2.488 65.940 68.868 -0.734 0.000 1.666 187 T HN 0.709 nan 8.240 nan 0.000 0.607 188 N N 0.723 119.391 118.700 -0.052 0.000 2.430 188 N HA 0.519 5.273 4.740 0.022 0.000 0.298 188 N C 0.476 175.996 175.510 0.016 0.000 1.130 188 N CA -1.009 52.023 53.050 -0.032 0.000 0.894 188 N CB 1.159 39.642 38.487 -0.007 0.000 1.209 188 N HN 0.455 nan 8.380 nan 0.000 0.503 189 I N 0.981 121.427 120.570 -0.207 0.000 2.588 189 I HA 0.074 4.257 4.170 0.022 0.000 0.283 189 I C 1.244 177.179 176.117 -0.303 0.000 1.119 189 I CA -0.043 60.836 61.300 -0.702 0.000 1.419 189 I CB 0.567 38.092 38.000 -0.791 0.000 1.394 189 I HN 0.446 nan 8.210 nan 0.000 0.562 190 G N 4.088 112.776 108.800 -0.186 0.000 2.400 190 G HA2 0.445 4.418 3.960 0.022 0.000 0.301 190 G HA3 0.445 4.418 3.960 0.022 0.000 0.301 190 G C -0.035 174.928 174.900 0.104 0.000 1.154 190 G CA -0.458 44.666 45.100 0.040 0.000 0.852 190 G HN 0.705 nan 8.290 nan 0.000 0.511 191 S N 1.418 117.237 115.700 0.199 0.000 2.661 191 S HA 0.499 4.983 4.470 0.022 0.000 0.265 191 S C 0.952 175.685 174.600 0.222 0.000 1.225 191 S CA -0.661 57.702 58.200 0.273 0.000 0.986 191 S CB 0.465 63.983 63.200 0.529 0.000 1.008 191 S HN 0.947 nan 8.310 nan 0.000 0.565 192 I N -1.101 119.545 120.570 0.128 0.000 3.112 192 I HA 0.275 4.458 4.170 0.022 0.000 0.284 192 I C 0.068 176.283 176.117 0.163 0.000 1.227 192 I CA -0.249 61.064 61.300 0.022 0.000 1.369 192 I CB 0.012 37.878 38.000 -0.223 0.000 1.376 192 I HN 0.731 nan 8.210 nan 0.000 0.608 193 H N 3.574 122.640 119.070 -0.006 0.000 2.595 193 H HA 0.819 5.388 4.556 0.023 0.000 0.313 193 H C -0.859 174.431 175.328 -0.062 0.000 1.023 193 H CA -0.213 55.849 56.048 0.024 0.000 1.218 193 H CB 0.752 30.513 29.762 -0.000 0.000 1.403 193 H HN 0.932 nan 8.280 nan 0.000 0.477 194 A N 4.355 127.146 122.820 -0.047 0.000 2.557 194 A HA 0.403 4.736 4.320 0.022 0.000 0.292 194 A C -1.227 176.301 177.584 -0.093 0.000 1.139 194 A CA -0.820 51.095 52.037 -0.203 0.000 0.665 194 A CB 1.071 19.852 19.000 -0.365 0.000 1.285 194 A HN 0.731 nan 8.150 nan 0.000 0.433 195 H N -0.381 118.713 119.070 0.041 0.000 2.505 195 H HA 0.225 4.794 4.556 0.023 0.000 0.355 195 H C 0.760 176.264 175.328 0.293 0.000 1.179 195 H CA 0.639 56.773 56.048 0.143 0.000 1.343 195 H CB 0.863 30.665 29.762 0.067 0.000 1.501 195 H HN 0.796 nan 8.280 nan 0.000 0.569 196 Y N 2.928 123.443 120.300 0.358 0.000 2.132 196 Y HA -0.384 4.178 4.550 0.020 0.000 0.280 196 Y C 2.372 178.391 175.900 0.198 0.000 1.193 196 Y CA 3.100 61.379 58.100 0.298 0.000 1.157 196 Y CB -0.360 38.216 38.460 0.193 0.000 0.966 196 Y HN 0.738 nan 8.280 nan 0.000 0.511 197 K N 0.306 120.722 120.400 0.026 0.000 2.074 197 K HA -0.211 4.122 4.320 0.022 0.000 0.209 197 K C 1.723 178.204 176.600 -0.199 0.000 1.048 197 K CA 2.053 58.268 56.287 -0.120 0.000 0.926 197 K CB -1.242 31.251 32.500 -0.011 0.000 0.713 197 K HN 0.637 nan 8.250 nan 0.000 0.444 198 D N -0.700 119.610 120.400 -0.150 0.000 2.178 198 D HA -0.055 4.598 4.640 0.022 0.000 0.201 198 D C 1.797 177.826 176.300 -0.451 0.000 0.980 198 D CA 1.098 54.928 54.000 -0.283 0.000 0.842 198 D CB -0.228 40.382 40.800 -0.317 0.000 0.948 198 D HN 0.524 nan 8.370 nan 0.000 0.472 199 F N 0.812 120.468 119.950 -0.490 0.000 2.163 199 F HA -0.122 4.420 4.527 0.026 0.000 0.297 199 F C 2.566 177.897 175.800 -0.781 0.000 1.094 199 F CA 0.390 57.925 58.000 -0.776 0.000 1.290 199 F CB -0.645 37.525 39.000 -1.382 0.000 1.017 199 F HN -0.197 nan 8.300 nan 0.000 0.483 200 V N 0.169 119.756 119.914 -0.545 0.000 2.261 200 V HA -0.282 3.851 4.120 0.022 0.000 0.246 200 V C 2.129 178.049 176.094 -0.290 0.000 1.047 200 V CA 2.119 64.174 62.300 -0.409 0.000 1.015 200 V CB -0.580 30.986 31.823 -0.428 0.000 0.642 200 V HN 0.332 nan 8.190 nan 0.000 0.446 201 E N -0.180 119.858 120.200 -0.271 0.000 2.152 201 E HA 0.045 4.408 4.350 0.022 0.000 0.192 201 E C 1.554 178.016 176.600 -0.230 0.000 0.983 201 E CA 0.775 57.047 56.400 -0.214 0.000 0.818 201 E CB -0.118 29.472 29.700 -0.182 0.000 0.758 201 E HN 0.689 nan 8.360 nan 0.000 0.467 202 G N 0.554 109.180 108.800 -0.290 0.000 2.207 202 G HA2 -0.264 3.710 3.960 0.022 0.000 0.216 202 G HA3 -0.264 3.710 3.960 0.022 0.000 0.216 202 G C 0.279 175.008 174.900 -0.285 0.000 1.053 202 G CA 0.291 45.202 45.100 -0.314 0.000 0.764 202 G HN 0.342 nan 8.290 nan 0.000 0.495 203 K N 0.200 120.429 120.400 -0.284 0.000 2.480 203 K HA 0.724 5.057 4.320 0.022 0.000 0.241 203 K C 1.290 177.739 176.600 -0.252 0.000 1.261 203 K CA 0.991 57.139 56.287 -0.231 0.000 1.193 203 K CB 0.118 32.492 32.500 -0.209 0.000 1.598 203 K HN 1.547 nan 8.250 nan 0.000 0.278 204 G N -0.054 108.605 108.800 -0.234 0.000 2.574 204 G HA2 0.490 4.463 3.960 0.022 0.000 0.248 204 G HA3 0.490 4.463 3.960 0.022 0.000 0.248 204 G C 0.945 175.758 174.900 -0.145 0.000 1.422 204 G CA 0.127 45.106 45.100 -0.202 0.000 1.051 204 G HN 0.783 nan 8.290 nan 0.000 0.560 205 I N -3.766 116.708 120.570 -0.160 0.000 4.032 205 I HA 0.465 4.648 4.170 0.022 0.000 0.313 205 I C -0.019 175.944 176.117 -0.257 0.000 1.272 205 I CA -0.357 60.789 61.300 -0.257 0.000 1.307 205 I CB 0.183 37.923 38.000 -0.433 0.000 1.155 205 I HN 0.029 nan 8.210 nan 0.000 0.431 206 F N 2.857 122.894 119.950 0.144 0.000 2.418 206 F HA 0.220 4.760 4.527 0.021 0.000 0.341 206 F C 1.269 177.285 175.800 0.359 0.000 1.120 206 F CA -0.025 58.131 58.000 0.261 0.000 1.232 206 F CB 0.344 39.596 39.000 0.420 0.000 1.175 206 F HN -0.066 nan 8.300 nan 0.000 0.569 207 D N -0.288 120.385 120.400 0.456 0.000 2.271 207 D HA 0.017 4.670 4.640 0.022 0.000 0.206 207 D C 0.573 177.022 176.300 0.247 0.000 0.967 207 D CA 0.860 55.057 54.000 0.329 0.000 0.867 207 D CB 0.254 41.182 40.800 0.213 0.000 0.960 207 D HN 0.435 nan 8.370 nan 0.000 0.509 208 S N -1.480 114.239 115.700 0.033 0.000 2.705 208 S HA 0.302 4.785 4.470 0.022 0.000 0.280 208 S C 0.558 174.626 174.600 -0.887 0.000 1.174 208 S CA -0.801 57.079 58.200 -0.533 0.000 0.823 208 S CB 2.306 65.375 63.200 -0.217 0.000 1.162 208 S HN -0.101 nan 8.310 nan 0.000 0.487 209 E N 0.121 119.604 120.200 -1.194 0.000 2.285 209 E HA -0.077 4.286 4.350 0.022 0.000 0.194 209 E C 0.478 176.995 176.600 -0.138 0.000 0.997 209 E CA 1.313 57.267 56.400 -0.743 0.000 0.845 209 E CB -0.287 28.946 29.700 -0.778 0.000 0.782 209 E HN 0.739 nan 8.360 nan 0.000 0.491 210 D N 0.403 120.719 120.400 -0.141 0.000 2.178 210 D HA -0.162 4.492 4.640 0.022 0.000 0.202 210 D C 1.720 178.032 176.300 0.020 0.000 0.974 210 D CA 0.868 54.857 54.000 -0.018 0.000 0.841 210 D CB -0.015 40.783 40.800 -0.002 0.000 0.953 210 D HN 0.212 nan 8.370 nan 0.000 0.478 211 E N -0.270 119.956 120.200 0.043 0.000 2.046 211 E HA -0.159 4.204 4.350 0.022 0.000 0.190 211 E C 1.751 178.300 176.600 -0.084 0.000 0.982 211 E CA 0.366 56.852 56.400 0.143 0.000 0.800 211 E CB -0.087 29.803 29.700 0.317 0.000 0.756 211 E HN 0.290 nan 8.360 nan 0.000 0.449 212 F N 1.695 121.369 119.950 -0.460 0.000 2.065 212 F HA -0.236 4.302 4.527 0.019 0.000 0.298 212 F C 1.831 177.441 175.800 -0.316 0.000 1.112 212 F CA 1.561 58.968 58.000 -0.988 0.000 1.212 212 F CB -0.482 38.175 39.000 -0.572 0.000 0.975 212 F HN -0.003 nan 8.300 nan 0.000 0.476 213 L N 0.108 121.027 121.223 -0.507 0.000 2.017 213 L HA -0.225 4.129 4.340 0.022 0.000 0.208 213 L C 2.294 179.028 176.870 -0.226 0.000 1.073 213 L CA 1.952 56.529 54.840 -0.439 0.000 0.745 213 L CB -0.925 41.070 42.059 -0.106 0.000 0.894 213 L HN 0.208 nan 8.230 nan 0.000 0.432 214 D N -0.987 119.361 120.400 -0.086 0.000 2.117 214 D HA -0.263 4.391 4.640 0.022 0.000 0.197 214 D C 2.052 178.338 176.300 -0.023 0.000 0.987 214 D CA 1.071 55.098 54.000 0.046 0.000 0.829 214 D CB -0.053 40.875 40.800 0.214 0.000 0.961 214 D HN 0.262 nan 8.370 nan 0.000 0.460 215 Y N -0.629 119.403 120.300 -0.446 0.000 2.097 215 Y HA -0.173 4.389 4.550 0.021 0.000 0.282 215 Y C 1.699 177.288 175.900 -0.518 0.000 1.152 215 Y CA 1.805 59.472 58.100 -0.721 0.000 1.136 215 Y CB -0.579 37.337 38.460 -0.906 0.000 0.975 215 Y HN 0.105 nan 8.280 nan 0.000 0.498 216 W N 0.080 121.305 121.300 -0.125 0.000 2.584 216 W HA 0.049 4.727 4.660 0.030 0.000 0.264 216 W C 2.397 178.814 176.519 -0.171 0.000 1.264 216 W CA 0.607 57.830 57.345 -0.203 0.000 1.306 216 W CB -0.082 29.149 29.460 -0.381 0.000 1.110 216 W HN -0.152 nan 8.180 nan 0.000 0.606 217 R N 0.099 120.594 120.500 -0.009 0.000 2.189 217 R HA -0.053 4.300 4.340 0.022 0.000 0.223 217 R C 1.057 177.371 176.300 0.025 0.000 1.092 217 R CA 0.927 57.029 56.100 0.003 0.000 0.989 217 R CB -0.228 30.063 30.300 -0.015 0.000 0.876 217 R HN 0.214 nan 8.270 nan 0.000 0.457 218 N N -0.777 117.926 118.700 0.004 0.000 2.177 218 N HA -0.038 4.715 4.740 0.022 0.000 0.218 218 N C -0.804 174.557 175.510 -0.248 0.000 1.182 218 N CA -0.085 52.947 53.050 -0.029 0.000 0.882 218 N CB 0.637 39.195 38.487 0.119 0.000 1.052 218 N HN 0.088 nan 8.380 nan 0.000 0.519 219 Y N 2.863 122.899 120.300 -0.440 0.000 2.465 219 Y HA 0.013 4.577 4.550 0.023 0.000 0.331 219 Y C 0.444 176.074 175.900 -0.449 0.000 1.102 219 Y CA 0.077 57.760 58.100 -0.696 0.000 1.358 219 Y CB 0.454 38.425 38.460 -0.816 0.000 1.213 219 Y HN -0.103 nan 8.280 nan 0.000 0.525 220 E N 5.947 125.672 120.200 -0.792 0.000 2.331 220 E HA 0.119 4.482 4.350 0.022 0.000 0.272 220 E C 0.756 177.158 176.600 -0.330 0.000 1.036 220 E CA -0.252 55.875 56.400 -0.455 0.000 0.864 220 E CB 1.067 30.485 29.700 -0.471 0.000 1.035 220 E HN 0.816 nan 8.360 nan 0.000 0.408 221 R N 0.473 120.971 120.500 -0.004 0.000 2.200 221 R HA -0.069 4.284 4.340 0.022 0.000 0.234 221 R C 1.008 177.341 176.300 0.054 0.000 1.127 221 R CA 1.191 57.389 56.100 0.162 0.000 0.989 221 R CB -0.110 30.264 30.300 0.124 0.000 0.869 221 R HN 0.564 nan 8.270 nan 0.000 0.459 222 T N -4.059 110.453 114.554 -0.070 0.000 2.901 222 T HA 0.223 4.586 4.350 0.022 0.000 0.293 222 T C 0.931 175.552 174.700 -0.131 0.000 1.084 222 T CA -0.609 61.456 62.100 -0.059 0.000 1.008 222 T CB 1.947 70.790 68.868 -0.041 0.000 1.170 222 T HN -0.014 nan 8.240 nan 0.000 0.509 223 S N -0.107 115.540 115.700 -0.088 0.000 2.428 223 S HA -0.038 4.445 4.470 0.022 0.000 0.230 223 S C 2.497 177.033 174.600 -0.107 0.000 1.014 223 S CA 1.147 59.283 58.200 -0.107 0.000 0.957 223 S CB -1.196 61.974 63.200 -0.050 0.000 0.784 223 S HN 1.061 nan 8.310 nan 0.000 0.499 224 Q N 1.837 121.588 119.800 -0.082 0.000 2.079 224 Q HA 0.202 4.556 4.340 0.022 0.000 0.200 224 Q C 2.231 178.168 176.000 -0.106 0.000 0.974 224 Q CA 1.633 57.391 55.803 -0.075 0.000 0.840 224 Q CB -1.245 27.460 28.738 -0.053 0.000 0.898 224 Q HN 0.735 nan 8.270 nan 0.000 0.430 225 L N -0.584 120.559 121.223 -0.133 0.000 2.141 225 L HA -0.092 4.261 4.340 0.022 0.000 0.209 225 L C 2.844 179.560 176.870 -0.257 0.000 1.094 225 L CA 1.177 55.915 54.840 -0.171 0.000 0.763 225 L CB -0.219 41.735 42.059 -0.174 0.000 0.908 225 L HN 0.375 nan 8.230 nan 0.000 0.437 226 R N -0.063 120.251 120.500 -0.311 0.000 2.193 226 R HA -0.066 4.287 4.340 0.022 0.000 0.213 226 R C 2.382 178.506 176.300 -0.294 0.000 1.055 226 R CA 1.054 56.897 56.100 -0.428 0.000 0.995 226 R CB -0.688 29.309 30.300 -0.505 0.000 0.893 226 R HN 0.530 nan 8.270 nan 0.000 0.459 227 N N 1.398 119.986 118.700 -0.186 0.000 2.192 227 N HA -0.234 4.519 4.740 0.022 0.000 0.188 227 N C 1.593 177.042 175.510 -0.102 0.000 1.013 227 N CA 1.976 54.956 53.050 -0.116 0.000 0.863 227 N CB -1.121 37.318 38.487 -0.079 0.000 0.990 227 N HN 0.577 nan 8.380 nan 0.000 0.430 228 D N -0.916 119.411 120.400 -0.122 0.000 2.323 228 D HA 0.114 4.767 4.640 0.022 0.000 0.209 228 D C 1.778 178.022 176.300 -0.093 0.000 0.973 228 D CA 1.268 55.218 54.000 -0.083 0.000 0.874 228 D CB -0.062 40.694 40.800 -0.073 0.000 0.930 228 D HN 0.694 nan 8.370 nan 0.000 0.521 229 K N -1.782 118.483 120.400 -0.225 0.000 3.233 229 K HA 0.411 4.744 4.320 0.022 0.000 0.241 229 K C -0.809 175.603 176.600 -0.314 0.000 1.172 229 K CA -0.005 56.060 56.287 -0.370 0.000 1.272 229 K CB 0.878 32.985 32.500 -0.654 0.000 1.914 229 K HN 0.460 nan 8.250 nan 0.000 0.454 230 Y N -1.443 118.590 120.300 -0.445 0.000 2.552 230 Y HA 0.476 5.039 4.550 0.021 0.000 0.337 230 Y C -0.569 175.162 175.900 -0.281 0.000 1.094 230 Y CA -1.064 56.861 58.100 -0.292 0.000 1.028 230 Y CB 0.974 39.274 38.460 -0.265 0.000 1.321 230 Y HN 0.153 nan 8.280 nan 0.000 0.456 231 N N 1.285 120.019 118.700 0.056 0.000 2.181 231 N HA 0.087 4.840 4.740 0.022 0.000 0.207 231 N C -1.076 174.591 175.510 0.263 0.000 1.182 231 N CA 0.286 53.373 53.050 0.061 0.000 0.893 231 N CB 0.441 38.939 38.487 0.017 0.000 1.032 231 N HN 0.915 nan 8.380 nan 0.000 0.513 232 N N -1.241 117.668 118.700 0.348 0.000 3.106 232 N HA 0.115 4.868 4.740 0.022 0.000 0.253 232 N C 0.275 176.008 175.510 0.373 0.000 1.506 232 N CA -0.699 52.548 53.050 0.328 0.000 0.876 232 N CB 0.529 39.115 38.487 0.165 0.000 1.452 232 N HN -0.283 nan 8.380 nan 0.000 0.542 233 I N 0.198 120.867 120.570 0.164 0.000 2.286 233 I HA -0.098 4.086 4.170 0.022 0.000 0.248 233 I C 1.422 177.651 176.117 0.187 0.000 1.115 233 I CA 1.679 63.055 61.300 0.127 0.000 1.392 233 I CB -0.586 37.283 38.000 -0.219 0.000 1.065 233 I HN 0.636 nan 8.210 nan 0.000 0.418 234 S N 0.186 115.955 115.700 0.115 0.000 2.383 234 S HA -0.148 4.335 4.470 0.022 0.000 0.227 234 S C 1.802 176.474 174.600 0.119 0.000 1.026 234 S CA 1.324 59.580 58.200 0.094 0.000 0.981 234 S CB -0.385 62.848 63.200 0.054 0.000 0.818 234 S HN 0.565 nan 8.310 nan 0.000 0.472 235 E N -0.013 120.277 120.200 0.151 0.000 2.208 235 E HA -0.136 4.227 4.350 0.022 0.000 0.193 235 E C 1.750 178.461 176.600 0.185 0.000 0.988 235 E CA 0.864 57.361 56.400 0.163 0.000 0.828 235 E CB -0.199 29.607 29.700 0.177 0.000 0.763 235 E HN 0.681 nan 8.360 nan 0.000 0.478 236 Y N 1.852 122.141 120.300 -0.019 0.000 2.163 236 Y HA -0.148 4.417 4.550 0.024 0.000 0.288 236 Y C 2.093 178.030 175.900 0.062 0.000 1.136 236 Y CA 1.520 59.446 58.100 -0.289 0.000 1.147 236 Y CB 0.015 38.158 38.460 -0.529 0.000 0.987 236 Y HN -0.207 nan 8.280 nan 0.000 0.509 237 R N 0.226 120.731 120.500 0.009 0.000 2.096 237 R HA -0.152 4.202 4.340 0.022 0.000 0.235 237 R C 1.922 178.217 176.300 -0.008 0.000 1.127 237 R CA 1.344 57.413 56.100 -0.051 0.000 0.968 237 R CB -0.362 29.988 30.300 0.083 0.000 0.861 237 R HN 0.423 nan 8.270 nan 0.000 0.440 238 N N 0.306 119.034 118.700 0.047 0.000 2.058 238 N HA -0.226 4.528 4.740 0.022 0.000 0.191 238 N C 1.327 176.920 175.510 0.137 0.000 1.037 238 N CA 1.192 54.289 53.050 0.079 0.000 0.848 238 N CB -0.663 37.869 38.487 0.075 0.000 1.021 238 N HN 0.306 nan 8.380 nan 0.000 0.422 239 W N 2.186 123.448 121.300 -0.063 0.000 2.304 239 W HA -0.139 4.535 4.660 0.024 0.000 0.315 239 W C 1.876 178.319 176.519 -0.126 0.000 1.233 239 W CA 1.215 58.520 57.345 -0.068 0.000 1.261 239 W CB -0.283 29.151 29.460 -0.042 0.000 1.150 239 W HN -0.044 nan 8.180 nan 0.000 0.494 240 I N -0.410 120.022 120.570 -0.231 0.000 2.252 240 I HA -0.297 3.887 4.170 0.022 0.000 0.245 240 I C 2.237 178.226 176.117 -0.213 0.000 1.102 240 I CA 1.621 62.693 61.300 -0.380 0.000 1.385 240 I CB -1.834 35.923 38.000 -0.405 0.000 1.064 240 I HN 0.104 nan 8.210 nan 0.000 0.414 241 Y N 2.337 122.523 120.300 -0.190 0.000 2.151 241 Y HA -0.335 4.228 4.550 0.022 0.000 0.284 241 Y C 2.696 178.514 175.900 -0.136 0.000 1.166 241 Y CA 3.099 61.122 58.100 -0.129 0.000 1.163 241 Y CB -0.411 38.003 38.460 -0.077 0.000 0.974 241 Y HN 0.176 nan 8.280 nan 0.000 0.511 242 R N 0.483 120.950 120.500 -0.055 0.000 2.313 242 R HA 0.387 4.740 4.340 0.022 0.000 0.199 242 R C 1.587 177.754 176.300 -0.222 0.000 0.958 242 R CA 1.016 57.051 56.100 -0.108 0.000 1.047 242 R CB -1.418 28.888 30.300 0.010 0.000 0.955 242 R HN 0.880 nan 8.270 nan 0.000 0.481 243 G N -0.025 108.585 108.800 -0.317 0.000 2.131 243 G HA2 -0.229 3.744 3.960 0.022 0.000 0.201 243 G HA3 -0.229 3.744 3.960 0.022 0.000 0.201 243 G C 0.374 174.999 174.900 -0.458 0.000 1.000 243 G CA -0.041 44.861 45.100 -0.329 0.000 0.680 243 G HN 0.698 nan 8.290 nan 0.000 0.514 244 R N -2.094 117.922 120.500 -0.807 0.000 3.423 244 R HA -0.069 4.284 4.340 0.022 0.000 0.271 244 R C 0.625 176.528 176.300 -0.663 0.000 1.093 244 R CA 2.191 57.430 56.100 -1.434 0.000 0.730 244 R CB -2.374 27.247 30.300 -1.132 0.000 1.190 244 R HN 1.851 nan 8.270 nan 0.000 0.437 245 K N 0.000 120.151 120.400 -0.415 0.000 2.780 245 K HA 0.000 4.333 4.320 0.022 0.000 0.191 245 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 245 K CB 0.000 32.452 32.500 -0.081 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543