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 1b97_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQLNH 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 0.000 174.427 174.600 -0.289 0.000 1.055 2 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 2 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 3 L N 1.526 122.401 121.223 -0.580 0.000 2.012 3 L HA 0.113 4.472 4.340 0.032 0.000 0.210 3 L C 2.650 179.362 176.870 -0.263 0.000 1.073 3 L CA 2.468 56.889 54.840 -0.699 0.000 0.748 3 L CB -0.783 40.988 42.059 -0.481 0.000 0.891 3 L HN 0.885 nan 8.230 nan 0.000 0.431 4 R N -0.459 119.934 120.500 -0.178 0.000 2.070 4 R HA -0.170 4.189 4.340 0.032 0.000 0.233 4 R C 2.434 178.538 176.300 -0.327 0.000 1.137 4 R CA 1.927 57.785 56.100 -0.404 0.000 0.945 4 R CB -0.451 29.507 30.300 -0.569 0.000 0.845 4 R HN 0.713 nan 8.270 nan 0.000 0.430 5 S N 0.128 115.702 115.700 -0.210 0.000 2.402 5 S HA -0.110 4.379 4.470 0.032 0.000 0.229 5 S C 1.396 175.925 174.600 -0.117 0.000 1.021 5 S CA 1.333 59.441 58.200 -0.154 0.000 0.974 5 S CB -0.161 62.989 63.200 -0.084 0.000 0.800 5 S HN 0.328 nan 8.310 nan 0.000 0.484 6 D N 1.186 121.542 120.400 -0.074 0.000 2.183 6 D HA 0.058 4.717 4.640 0.032 0.000 0.203 6 D C 1.828 178.089 176.300 -0.066 0.000 0.969 6 D CA 0.486 54.479 54.000 -0.012 0.000 0.842 6 D CB -0.401 40.478 40.800 0.132 0.000 0.957 6 D HN 0.327 nan 8.370 nan 0.000 0.484 7 L N 0.932 122.082 121.223 -0.121 0.000 2.027 7 L HA -0.055 4.304 4.340 0.032 0.000 0.206 7 L C 2.093 178.828 176.870 -0.225 0.000 1.074 7 L CA 1.321 56.072 54.840 -0.148 0.000 0.745 7 L CB -0.619 41.358 42.059 -0.138 0.000 0.898 7 L HN -0.031 nan 8.230 nan 0.000 0.433 8 I N -0.149 120.234 120.570 -0.312 0.000 2.208 8 I HA -0.324 3.865 4.170 0.032 0.000 0.245 8 I C 2.104 177.918 176.117 -0.504 0.000 1.097 8 I CA 1.212 62.222 61.300 -0.482 0.000 1.363 8 I CB -0.592 37.108 38.000 -0.500 0.000 1.051 8 I HN 0.369 nan 8.210 nan 0.000 0.413 9 N N 1.255 119.809 118.700 -0.244 0.000 2.084 9 N HA -0.140 4.620 4.740 0.032 0.000 0.190 9 N C 1.937 177.426 175.510 -0.036 0.000 1.030 9 N CA 1.741 54.746 53.050 -0.075 0.000 0.849 9 N CB -0.509 37.971 38.487 -0.012 0.000 1.012 9 N HN 0.366 nan 8.380 nan 0.000 0.423 10 A N 1.178 123.962 122.820 -0.061 0.000 1.902 10 A HA -0.058 4.281 4.320 0.032 0.000 0.217 10 A C 2.399 179.968 177.584 -0.025 0.000 1.181 10 A CA 0.963 52.982 52.037 -0.030 0.000 0.623 10 A CB -0.744 18.230 19.000 -0.043 0.000 0.818 10 A HN 0.218 nan 8.150 nan 0.000 0.443 11 L N -1.990 119.177 121.223 -0.093 0.000 2.017 11 L HA -0.197 4.163 4.340 0.032 0.000 0.208 11 L C 2.606 179.517 176.870 0.068 0.000 1.073 11 L CA 1.282 56.087 54.840 -0.058 0.000 0.745 11 L CB -0.722 41.225 42.059 -0.187 0.000 0.894 11 L HN 0.393 nan 8.230 nan 0.000 0.432 12 Y N 0.409 120.711 120.300 0.003 0.000 2.128 12 Y HA -0.282 4.287 4.550 0.031 0.000 0.284 12 Y C 2.402 178.328 175.900 0.044 0.000 1.154 12 Y CA 1.196 59.307 58.100 0.018 0.000 1.149 12 Y CB -0.920 37.544 38.460 0.007 0.000 0.976 12 Y HN 0.237 nan 8.280 nan 0.000 0.505 13 D N -0.515 120.010 120.400 0.207 0.000 2.092 13 D HA -0.189 4.470 4.640 0.032 0.000 0.193 13 D C 2.185 178.568 176.300 0.139 0.000 0.994 13 D CA 1.669 55.747 54.000 0.130 0.000 0.828 13 D CB -0.047 40.808 40.800 0.091 0.000 0.963 13 D HN 0.241 nan 8.370 nan 0.000 0.450 14 E N 0.202 120.505 120.200 0.172 0.000 2.058 14 E HA -0.216 4.154 4.350 0.032 0.000 0.194 14 E C 1.678 178.554 176.600 0.460 0.000 0.997 14 E CA 1.264 57.827 56.400 0.271 0.000 0.801 14 E CB -0.242 29.509 29.700 0.084 0.000 0.746 14 E HN 0.165 nan 8.360 nan 0.000 0.450 15 N N -0.274 118.689 118.700 0.438 0.000 2.104 15 N HA -0.232 4.527 4.740 0.032 0.000 0.190 15 N C 1.789 177.425 175.510 0.210 0.000 1.024 15 N CA 1.667 54.953 53.050 0.392 0.000 0.853 15 N CB -0.186 38.474 38.487 0.290 0.000 1.008 15 N HN 0.104 nan 8.380 nan 0.000 0.424 16 Q N 0.234 120.120 119.800 0.143 0.000 2.167 16 Q HA -0.017 4.342 4.340 0.032 0.000 0.202 16 Q C 1.856 177.858 176.000 0.003 0.000 0.970 16 Q CA 1.424 57.261 55.803 0.057 0.000 0.855 16 Q CB -0.008 28.750 28.738 0.033 0.000 0.911 16 Q HN 0.319 nan 8.270 nan 0.000 0.438 17 K N -1.633 118.739 120.400 -0.047 0.000 2.098 17 K HA 0.004 4.343 4.320 0.032 0.000 0.203 17 K C -0.445 175.898 176.600 -0.428 0.000 1.051 17 K CA 0.496 56.588 56.287 -0.325 0.000 0.957 17 K CB 0.343 32.486 32.500 -0.595 0.000 0.738 17 K HN 0.070 nan 8.250 nan 0.000 0.447 18 Y N 0.186 120.610 120.300 0.206 0.000 2.468 18 Y HA 0.307 4.876 4.550 0.032 0.000 0.342 18 Y C -0.827 175.167 175.900 0.155 0.000 1.021 18 Y CA -1.461 56.765 58.100 0.211 0.000 1.079 18 Y CB 1.651 40.306 38.460 0.325 0.000 1.226 18 Y HN -0.147 nan 8.280 nan 0.000 0.460 19 D N 1.570 122.139 120.400 0.282 0.000 2.471 19 D HA 0.322 4.981 4.640 0.032 0.000 0.245 19 D C -0.877 175.534 176.300 0.185 0.000 1.116 19 D CA -0.299 53.831 54.000 0.215 0.000 0.853 19 D CB 2.009 42.937 40.800 0.213 0.000 1.123 19 D HN 0.202 nan 8.370 nan 0.000 0.540 20 V N 2.134 122.116 119.914 0.114 0.000 2.585 20 V HA 0.032 4.171 4.120 0.032 0.000 0.296 20 V C 1.507 177.648 176.094 0.079 0.000 1.035 20 V CA -0.048 62.294 62.300 0.071 0.000 1.084 20 V CB 0.823 32.623 31.823 -0.039 0.000 0.953 20 V HN 0.872 nan 8.190 nan 0.000 0.483 21 C N 1.819 121.128 119.300 0.015 0.000 3.785 21 C HA 0.776 5.256 4.460 0.032 0.000 0.312 21 C C 0.631 175.588 174.990 -0.055 0.000 1.566 21 C CA -0.002 58.985 59.018 -0.052 0.000 1.837 21 C CB -0.831 26.857 27.740 -0.086 0.000 2.826 21 C HN 1.190 nan 8.230 nan 0.000 0.667 22 G N 1.187 109.977 108.800 -0.017 0.000 2.322 22 G HA2 0.486 4.465 3.960 0.032 0.000 0.295 22 G HA3 0.486 4.465 3.960 0.032 0.000 0.295 22 G C -1.559 173.366 174.900 0.042 0.000 1.369 22 G CA -0.235 44.873 45.100 0.015 0.000 0.821 22 G HN 0.957 nan 8.290 nan 0.000 0.536 23 I N -1.347 119.277 120.570 0.090 0.000 2.437 23 I HA 0.879 5.068 4.170 0.032 0.000 0.298 23 I C -0.431 175.783 176.117 0.161 0.000 0.984 23 I CA -1.147 60.209 61.300 0.094 0.000 1.214 23 I CB 1.984 40.019 38.000 0.057 0.000 1.365 23 I HN 0.611 nan 8.210 nan 0.000 0.469 24 I N 4.579 125.221 120.570 0.119 0.000 2.569 24 I HA 0.518 4.707 4.170 0.032 0.000 0.296 24 I C 0.040 176.233 176.117 0.126 0.000 1.028 24 I CA -0.338 61.041 61.300 0.131 0.000 1.082 24 I CB 2.087 40.132 38.000 0.076 0.000 1.264 24 I HN 0.958 nan 8.210 nan 0.000 0.429 25 S N 5.168 120.963 115.700 0.157 0.000 2.672 25 S HA 0.530 5.019 4.470 0.032 0.000 0.276 25 S C 1.012 175.656 174.600 0.073 0.000 1.207 25 S CA -0.168 58.106 58.200 0.123 0.000 1.002 25 S CB 1.698 65.004 63.200 0.177 0.000 0.998 25 S HN 0.800 nan 8.310 nan 0.000 0.542 26 A N 0.343 123.195 122.820 0.053 0.000 2.070 26 A HA -0.046 4.293 4.320 0.032 0.000 0.220 26 A C 1.652 179.256 177.584 0.033 0.000 1.159 26 A CA 1.415 53.474 52.037 0.036 0.000 0.656 26 A CB -0.871 18.145 19.000 0.027 0.000 0.800 26 A HN 0.857 nan 8.150 nan 0.000 0.453 27 E N -1.425 118.799 120.200 0.040 0.000 2.481 27 E HA 0.301 4.670 4.350 0.032 0.000 0.195 27 E C 1.231 177.847 176.600 0.026 0.000 1.047 27 E CA 0.711 57.130 56.400 0.031 0.000 0.867 27 E CB -0.106 29.616 29.700 0.036 0.000 0.858 27 E HN 0.733 nan 8.360 nan 0.000 0.513 28 G N 1.101 109.921 108.800 0.033 0.000 2.157 28 G HA2 -0.347 3.632 3.960 0.032 0.000 0.239 28 G HA3 -0.347 3.632 3.960 0.032 0.000 0.239 28 G C 0.214 175.120 174.900 0.011 0.000 0.982 28 G CA 0.219 45.333 45.100 0.023 0.000 0.650 28 G HN 0.255 nan 8.290 nan 0.000 0.527 29 K N 0.452 120.856 120.400 0.007 0.000 2.201 29 K HA 0.696 5.035 4.320 0.032 0.000 0.278 29 K C 0.097 176.639 176.600 -0.097 0.000 1.027 29 K CA -0.721 55.516 56.287 -0.083 0.000 0.909 29 K CB 0.410 32.823 32.500 -0.144 0.000 1.062 29 K HN 0.200 nan 8.250 nan 0.000 0.465 30 I N 4.987 125.474 120.570 -0.138 0.000 2.378 30 I HA 0.235 4.425 4.170 0.032 0.000 0.291 30 I C -1.080 174.981 176.117 -0.092 0.000 0.992 30 I CA -0.975 60.314 61.300 -0.019 0.000 1.154 30 I CB 1.017 39.052 38.000 0.059 0.000 1.315 30 I HN 0.540 nan 8.210 nan 0.000 0.448 31 Y N 7.108 127.459 120.300 0.085 0.000 2.331 31 Y HA 0.428 5.000 4.550 0.036 0.000 0.338 31 Y C -2.141 173.805 175.900 0.076 0.000 0.992 31 Y CA -3.031 55.117 58.100 0.081 0.000 1.121 31 Y CB 0.587 39.067 38.460 0.033 0.000 1.184 31 Y HN 0.366 nan 8.280 nan 0.000 0.469 32 P HA 0.092 nan 4.420 nan 0.000 0.271 32 P C -0.557 176.786 177.300 0.072 0.000 1.244 32 P CA -0.127 63.051 63.100 0.131 0.000 0.793 32 P CB 1.241 33.044 31.700 0.172 0.000 0.984 33 L N 0.112 121.338 121.223 0.005 0.000 2.379 33 L HA 0.548 4.907 4.340 0.032 0.000 0.269 33 L C 1.431 178.278 176.870 -0.038 0.000 1.084 33 L CA -0.606 54.215 54.840 -0.032 0.000 0.802 33 L CB 0.816 42.830 42.059 -0.074 0.000 1.175 33 L HN 0.436 nan 8.230 nan 0.000 0.448 34 G N 0.009 108.780 108.800 -0.048 0.000 2.557 34 G HA2 0.329 4.308 3.960 0.032 0.000 0.292 34 G HA3 0.329 4.308 3.960 0.032 0.000 0.292 34 G C 0.572 175.433 174.900 -0.065 0.000 1.237 34 G CA -0.310 44.764 45.100 -0.044 0.000 0.978 34 G HN 0.682 nan 8.290 nan 0.000 0.498 35 S N -0.496 115.176 115.700 -0.046 0.000 2.439 35 S HA 0.039 4.528 4.470 0.032 0.000 0.224 35 S C 0.641 175.219 174.600 -0.037 0.000 1.029 35 S CA 0.035 58.214 58.200 -0.036 0.000 0.946 35 S CB -0.150 63.043 63.200 -0.012 0.000 0.797 35 S HN 0.607 nan 8.310 nan 0.000 0.504 36 D N 1.997 122.374 120.400 -0.038 0.000 2.438 36 D HA -0.013 4.646 4.640 0.032 0.000 0.230 36 D C 1.094 177.385 176.300 -0.016 0.000 1.248 36 D CA 0.820 54.808 54.000 -0.020 0.000 0.883 36 D CB 0.261 41.044 40.800 -0.027 0.000 1.233 36 D HN 0.067 nan 8.370 nan 0.000 0.500 37 T N 0.080 114.678 114.554 0.073 0.000 3.014 37 T HA -0.074 4.295 4.350 0.032 0.000 0.263 37 T C 1.715 176.445 174.700 0.049 0.000 1.078 37 T CA 0.731 62.916 62.100 0.140 0.000 1.135 37 T CB 0.033 69.069 68.868 0.281 0.000 0.895 37 T HN 0.318 nan 8.240 nan 0.000 0.480 38 K N 1.135 121.550 120.400 0.024 0.000 2.057 38 K HA -0.046 4.293 4.320 0.032 0.000 0.207 38 K C 2.032 178.606 176.600 -0.043 0.000 1.049 38 K CA 1.000 57.290 56.287 0.005 0.000 0.931 38 K CB -0.313 32.191 32.500 0.006 0.000 0.714 38 K HN 0.086 nan 8.250 nan 0.000 0.440 39 V N 1.193 121.059 119.914 -0.079 0.000 2.283 39 V HA -0.208 3.931 4.120 0.032 0.000 0.243 39 V C 2.242 178.201 176.094 -0.227 0.000 1.039 39 V CA 1.603 63.825 62.300 -0.129 0.000 1.016 39 V CB -0.319 31.429 31.823 -0.125 0.000 0.650 39 V HN 0.318 nan 8.190 nan 0.000 0.449 40 L N 0.688 121.726 121.223 -0.310 0.000 2.141 40 L HA -0.138 4.221 4.340 0.032 0.000 0.209 40 L C 2.730 179.321 176.870 -0.464 0.000 1.094 40 L CA 1.653 56.139 54.840 -0.591 0.000 0.763 40 L CB -0.649 40.953 42.059 -0.762 0.000 0.908 40 L HN 0.552 nan 8.230 nan 0.000 0.437 41 S N -1.587 114.045 115.700 -0.114 0.000 2.368 41 S HA -0.195 4.294 4.470 0.032 0.000 0.225 41 S C 1.949 176.539 174.600 -0.016 0.000 1.030 41 S CA 1.689 59.916 58.200 0.045 0.000 0.999 41 S CB -0.823 62.447 63.200 0.116 0.000 0.844 41 S HN 0.331 nan 8.310 nan 0.000 0.459 42 T N 2.972 117.484 114.554 -0.070 0.000 2.708 42 T HA 0.035 4.404 4.350 0.032 0.000 0.266 42 T C 1.731 176.374 174.700 -0.096 0.000 1.037 42 T CA 1.421 63.486 62.100 -0.058 0.000 1.146 42 T CB -0.376 68.454 68.868 -0.064 0.000 0.865 42 T HN 0.282 nan 8.240 nan 0.000 0.435 43 I N 0.742 121.169 120.570 -0.238 0.000 2.226 43 I HA -0.058 4.131 4.170 0.032 0.000 0.245 43 I C 2.013 177.989 176.117 -0.236 0.000 1.100 43 I CA 1.247 62.370 61.300 -0.295 0.000 1.374 43 I CB -1.404 36.288 38.000 -0.513 0.000 1.057 43 I HN 0.193 nan 8.210 nan 0.000 0.413 44 F N 1.325 121.135 119.950 -0.232 0.000 2.325 44 F HA -0.065 4.481 4.527 0.031 0.000 0.299 44 F C 2.544 178.255 175.800 -0.148 0.000 1.090 44 F CA 0.595 58.334 58.000 -0.434 0.000 1.392 44 F CB -0.825 37.649 39.000 -0.878 0.000 1.053 44 F HN 0.185 nan 8.300 nan 0.000 0.521 45 E N 0.231 120.515 120.200 0.140 0.000 2.072 45 E HA -0.120 4.249 4.350 0.032 0.000 0.190 45 E C 2.396 179.136 176.600 0.233 0.000 0.982 45 E CA 0.892 57.421 56.400 0.216 0.000 0.803 45 E CB -0.411 29.381 29.700 0.155 0.000 0.755 45 E HN 0.386 nan 8.360 nan 0.000 0.453 46 L N 0.033 121.352 121.223 0.159 0.000 2.093 46 L HA -0.125 4.234 4.340 0.032 0.000 0.208 46 L C 2.443 179.420 176.870 0.179 0.000 1.085 46 L CA 0.681 55.610 54.840 0.148 0.000 0.755 46 L CB -0.374 41.737 42.059 0.087 0.000 0.904 46 L HN 0.058 nan 8.230 nan 0.000 0.435 47 F N 0.595 120.571 119.950 0.043 0.000 2.186 47 F HA -0.184 4.360 4.527 0.029 0.000 0.299 47 F C 2.461 178.306 175.800 0.076 0.000 1.090 47 F CA 1.507 59.538 58.000 0.052 0.000 1.307 47 F CB -0.062 38.978 39.000 0.068 0.000 1.019 47 F HN -0.063 nan 8.300 nan 0.000 0.489 48 S N -0.031 115.759 115.700 0.149 0.000 2.470 48 S HA -0.014 4.475 4.470 0.032 0.000 0.225 48 S C 1.856 176.393 174.600 -0.104 0.000 1.006 48 S CA 0.250 58.477 58.200 0.044 0.000 0.934 48 S CB -0.179 63.150 63.200 0.214 0.000 0.778 48 S HN 0.341 nan 8.310 nan 0.000 0.517 49 R N 1.562 122.061 120.500 -0.002 0.000 2.115 49 R HA -0.123 4.236 4.340 0.032 0.000 0.239 49 R C -0.737 175.494 176.300 -0.116 0.000 1.133 49 R CA 1.984 58.071 56.100 -0.020 0.000 0.935 49 R CB -1.778 28.634 30.300 0.187 0.000 0.853 49 R HN 0.336 nan 8.270 nan 0.000 0.433 50 P HA -0.133 nan 4.420 nan 0.000 0.216 50 P C 1.207 178.428 177.300 -0.132 0.000 1.153 50 P CA 1.365 64.404 63.100 -0.102 0.000 0.848 50 P CB -0.112 31.521 31.700 -0.112 0.000 0.787 51 I N -0.926 119.539 120.570 -0.174 0.000 2.099 51 I HA -0.253 3.937 4.170 0.032 0.000 0.239 51 I C 2.432 178.456 176.117 -0.154 0.000 1.066 51 I CA 1.574 62.779 61.300 -0.157 0.000 1.324 51 I CB -0.860 37.036 38.000 -0.173 0.000 1.037 51 I HN -0.172 nan 8.210 nan 0.000 0.401 52 I N 0.732 121.163 120.570 -0.232 0.000 2.194 52 I HA -0.338 3.851 4.170 0.032 0.000 0.246 52 I C 2.325 178.329 176.117 -0.187 0.000 1.093 52 I CA 1.833 62.967 61.300 -0.276 0.000 1.355 52 I CB -0.570 37.079 38.000 -0.585 0.000 1.046 52 I HN 0.315 nan 8.210 nan 0.000 0.413 53 N N 0.825 119.431 118.700 -0.156 0.000 2.142 53 N HA -0.219 4.540 4.740 0.032 0.000 0.186 53 N C 1.859 177.344 175.510 -0.042 0.000 1.023 53 N CA 1.268 54.275 53.050 -0.071 0.000 0.852 53 N CB -0.067 38.397 38.487 -0.038 0.000 0.998 53 N HN 0.188 nan 8.380 nan 0.000 0.424 54 K N 0.281 120.651 120.400 -0.049 0.000 2.026 54 K HA -0.095 4.245 4.320 0.032 0.000 0.208 54 K C 1.621 178.218 176.600 -0.005 0.000 1.048 54 K CA 1.107 57.376 56.287 -0.029 0.000 0.929 54 K CB -0.088 32.389 32.500 -0.039 0.000 0.713 54 K HN 0.147 nan 8.250 nan 0.000 0.439 55 I N 1.459 122.027 120.570 -0.004 0.000 2.315 55 I HA -0.178 4.011 4.170 0.032 0.000 0.248 55 I C 2.577 178.769 176.117 0.126 0.000 1.117 55 I CA 1.280 62.616 61.300 0.059 0.000 1.404 55 I CB -1.557 36.461 38.000 0.030 0.000 1.071 55 I HN 0.216 nan 8.210 nan 0.000 0.419 56 A N 0.676 123.529 122.820 0.055 0.000 1.898 56 A HA -0.188 4.151 4.320 0.032 0.000 0.216 56 A C 2.248 179.919 177.584 0.146 0.000 1.181 56 A CA 1.356 53.448 52.037 0.092 0.000 0.620 56 A CB -0.560 18.451 19.000 0.019 0.000 0.819 56 A HN 0.460 nan 8.150 nan 0.000 0.442 57 E N -0.339 119.901 120.200 0.066 0.000 2.077 57 E HA -0.222 4.147 4.350 0.032 0.000 0.193 57 E C 2.080 178.696 176.600 0.027 0.000 0.989 57 E CA 1.273 57.694 56.400 0.035 0.000 0.800 57 E CB -0.178 29.524 29.700 0.004 0.000 0.746 57 E HN 0.612 nan 8.360 nan 0.000 0.452 58 K N 0.544 120.953 120.400 0.015 0.000 2.063 58 K HA -0.188 4.151 4.320 0.032 0.000 0.208 58 K C 1.655 178.155 176.600 -0.167 0.000 1.048 58 K CA 1.304 57.542 56.287 -0.082 0.000 0.928 58 K CB -0.046 32.390 32.500 -0.107 0.000 0.713 58 K HN 0.292 nan 8.250 nan 0.000 0.442 59 H N -1.276 117.846 119.070 0.086 0.000 2.539 59 H HA 0.078 4.654 4.556 0.032 0.000 0.267 59 H C 0.810 176.206 175.328 0.115 0.000 0.982 59 H CA 0.837 56.972 56.048 0.145 0.000 1.146 59 H CB 0.668 30.588 29.762 0.264 0.000 1.382 59 H HN 0.560 nan 8.280 nan 0.000 0.577 60 G N 0.803 109.674 108.800 0.119 0.000 2.160 60 G HA2 -0.279 3.700 3.960 0.032 0.000 0.244 60 G HA3 -0.279 3.700 3.960 0.032 0.000 0.244 60 G C -0.606 174.228 174.900 -0.111 0.000 1.022 60 G CA -0.180 44.907 45.100 -0.022 0.000 0.741 60 G HN 0.330 nan 8.290 nan 0.000 0.508 61 Y N -1.053 119.214 120.300 -0.055 0.000 2.361 61 Y HA 0.688 5.257 4.550 0.033 0.000 0.332 61 Y C 0.893 176.678 175.900 -0.191 0.000 1.101 61 Y CA -1.211 56.811 58.100 -0.129 0.000 1.137 61 Y CB 1.052 39.460 38.460 -0.087 0.000 1.207 61 Y HN 0.110 nan 8.280 nan 0.000 0.463 62 I N 2.510 122.940 120.570 -0.232 0.000 2.581 62 I HA 0.233 4.422 4.170 0.032 0.000 0.288 62 I C -0.482 175.543 176.117 -0.153 0.000 1.047 62 I CA -0.225 60.900 61.300 -0.293 0.000 1.374 62 I CB 0.960 38.603 38.000 -0.595 0.000 1.423 62 I HN 0.234 nan 8.210 nan 0.000 0.549 63 V N 5.715 125.616 119.914 -0.021 0.000 2.448 63 V HA 0.430 4.569 4.120 0.032 0.000 0.295 63 V C -0.411 175.777 176.094 0.158 0.000 1.025 63 V CA -0.691 61.665 62.300 0.094 0.000 0.859 63 V CB 1.450 33.333 31.823 0.100 0.000 0.988 63 V HN 0.663 nan 8.190 nan 0.000 0.431 64 E N 3.606 123.947 120.200 0.235 0.000 2.234 64 E HA 0.489 4.858 4.350 0.032 0.000 0.266 64 E C -0.996 175.699 176.600 0.158 0.000 0.877 64 E CA -0.641 55.893 56.400 0.224 0.000 0.758 64 E CB 2.828 32.727 29.700 0.331 0.000 1.170 64 E HN 0.660 nan 8.360 nan 0.000 0.415 65 E N 2.538 122.782 120.200 0.074 0.000 2.283 65 E HA 0.283 4.653 4.350 0.032 0.000 0.267 65 E C -2.334 174.241 176.600 -0.042 0.000 1.045 65 E CA -2.226 54.144 56.400 -0.050 0.000 0.884 65 E CB 0.820 30.462 29.700 -0.096 0.000 1.106 65 E HN 0.172 nan 8.360 nan 0.000 0.408 66 P HA -0.072 nan 4.420 nan 0.000 0.264 66 P C -0.264 176.980 177.300 -0.095 0.000 1.193 66 P CA 0.414 63.470 63.100 -0.074 0.000 0.763 66 P CB 0.443 32.107 31.700 -0.061 0.000 0.810 67 K N 1.552 121.879 120.400 -0.121 0.000 2.186 67 K HA -0.007 4.332 4.320 0.032 0.000 0.202 67 K C 0.380 176.885 176.600 -0.159 0.000 1.052 67 K CA 0.674 56.890 56.287 -0.117 0.000 0.965 67 K CB -0.078 32.357 32.500 -0.109 0.000 0.746 67 K HN 0.372 nan 8.250 nan 0.000 0.457 68 Q N 1.025 120.661 119.800 -0.273 0.000 2.235 68 Q HA 0.370 4.729 4.340 0.032 0.000 0.256 68 Q C -0.733 175.135 176.000 -0.220 0.000 0.951 68 Q CA -0.585 55.020 55.803 -0.329 0.000 0.890 68 Q CB 1.463 29.769 28.738 -0.721 0.000 1.279 68 Q HN 0.011 nan 8.270 nan 0.000 0.444 69 L N 2.096 123.253 121.223 -0.109 0.000 2.475 69 L HA 0.189 4.548 4.340 0.032 0.000 0.250 69 L C 0.553 177.458 176.870 0.058 0.000 1.224 69 L CA -0.010 54.816 54.840 -0.024 0.000 0.821 69 L CB -0.039 42.014 42.059 -0.011 0.000 1.141 69 L HN 0.921 nan 8.230 nan 0.000 0.494 70 N N -1.238 117.526 118.700 0.106 0.000 2.708 70 N HA -0.297 4.463 4.740 0.032 0.000 0.249 70 N C -0.725 174.970 175.510 0.308 0.000 1.097 70 N CA 1.213 54.366 53.050 0.172 0.000 0.710 70 N CB -2.415 36.154 38.487 0.137 0.000 1.032 70 N HN 0.836 nan 8.380 nan 0.000 0.551 71 H N -0.918 118.192 119.070 0.067 0.000 2.547 71 H HA 0.254 4.826 4.556 0.027 0.000 0.342 71 H C -0.805 174.585 175.328 0.104 0.000 1.048 71 H CA -1.022 55.083 56.048 0.095 0.000 1.204 71 H CB 1.040 30.831 29.762 0.047 0.000 1.493 71 H HN 0.270 nan 8.280 nan 0.000 0.511 72 Y N 6.056 126.403 120.300 0.079 0.000 2.304 72 Y HA 0.252 4.816 4.550 0.024 0.000 0.327 72 Y C -2.659 173.165 175.900 -0.128 0.000 1.209 72 Y CA -1.761 56.312 58.100 -0.045 0.000 1.299 72 Y CB 1.015 39.401 38.460 -0.124 0.000 1.249 72 Y HN 0.419 nan 8.280 nan 0.000 0.519 73 P HA 0.213 nan 4.420 nan 0.000 0.307 73 P C -0.483 176.590 177.300 -0.377 0.000 1.307 73 P CA -0.163 62.372 63.100 -0.942 0.000 0.814 73 P CB 1.598 32.483 31.700 -1.358 0.000 1.311 74 D N -0.817 119.402 120.400 -0.302 0.000 2.092 74 D HA -0.051 4.608 4.640 0.032 0.000 0.193 74 D C 0.147 176.042 176.300 -0.675 0.000 0.994 74 D CA 1.923 55.669 54.000 -0.423 0.000 0.828 74 D CB -0.313 40.304 40.800 -0.306 0.000 0.963 74 D HN 0.331 nan 8.370 nan 0.000 0.450 75 F N -0.602 119.305 119.950 -0.072 0.000 2.547 75 F HA 0.330 4.879 4.527 0.037 0.000 0.316 75 F C 0.013 175.793 175.800 -0.035 0.000 1.121 75 F CA -0.787 57.196 58.000 -0.028 0.000 0.911 75 F CB 2.208 41.201 39.000 -0.012 0.000 1.179 75 F HN -0.496 nan 8.300 nan 0.000 0.443 76 T N 4.742 119.424 114.554 0.213 0.000 2.772 76 T HA 0.609 4.979 4.350 0.032 0.000 0.288 76 T C -0.723 174.114 174.700 0.229 0.000 0.994 76 T CA -0.418 61.822 62.100 0.233 0.000 0.951 76 T CB 0.633 69.704 68.868 0.338 0.000 0.933 76 T HN 0.168 nan 8.240 nan 0.000 0.447 77 L N 5.023 126.318 121.223 0.119 0.000 2.317 77 L HA 0.692 5.051 4.340 0.032 0.000 0.281 77 L C -0.664 176.362 176.870 0.260 0.000 1.024 77 L CA -0.695 54.201 54.840 0.094 0.000 0.810 77 L CB 0.767 42.722 42.059 -0.172 0.000 1.240 77 L HN 0.726 nan 8.230 nan 0.000 0.427 78 Y N 0.500 120.914 120.300 0.189 0.000 2.565 78 Y HA 0.603 5.171 4.550 0.030 0.000 0.330 78 Y C -1.441 174.433 175.900 -0.043 0.000 1.150 78 Y CA -1.497 56.650 58.100 0.078 0.000 1.055 78 Y CB 1.108 39.464 38.460 -0.173 0.000 1.337 78 Y HN 0.422 nan 8.280 nan 0.000 0.457 79 K N 3.696 123.975 120.400 -0.201 0.000 2.118 79 K HA 0.310 4.649 4.320 0.032 0.000 0.267 79 K C -2.293 174.255 176.600 -0.086 0.000 0.991 79 K CA -1.827 54.266 56.287 -0.325 0.000 0.916 79 K CB 1.806 34.048 32.500 -0.430 0.000 1.041 79 K HN 0.442 nan 8.250 nan 0.000 0.455 80 P HA -0.177 nan 4.420 nan 0.000 0.220 80 P C 1.167 178.463 177.300 -0.007 0.000 1.148 80 P CA 1.264 64.371 63.100 0.012 0.000 0.803 80 P CB 0.150 31.833 31.700 -0.028 0.000 0.782 81 S N 0.464 116.131 115.700 -0.055 0.000 2.368 81 S HA -0.128 4.361 4.470 0.032 0.000 0.224 81 S C 0.919 175.490 174.600 -0.048 0.000 1.029 81 S CA 0.673 58.841 58.200 -0.053 0.000 0.988 81 S CB -0.970 62.187 63.200 -0.072 0.000 0.838 81 S HN 0.336 nan 8.310 nan 0.000 0.462 82 E N 2.199 122.364 120.200 -0.059 0.000 2.256 82 E HA 0.273 4.642 4.350 0.032 0.000 0.243 82 E C -2.448 174.116 176.600 -0.061 0.000 0.925 82 E CA -2.237 54.129 56.400 -0.058 0.000 0.748 82 E CB 1.487 31.150 29.700 -0.062 0.000 1.206 82 E HN 0.320 nan 8.360 nan 0.000 0.428 83 P HA -0.080 nan 4.420 nan 0.000 0.229 83 P C 0.223 177.373 177.300 -0.251 0.000 1.160 83 P CA 0.533 63.524 63.100 -0.182 0.000 0.777 83 P CB 0.320 31.918 31.700 -0.171 0.000 0.814 84 N N 0.184 118.784 118.700 -0.167 0.000 2.251 84 N HA 0.051 4.810 4.740 0.032 0.000 0.217 84 N C 0.454 175.873 175.510 -0.151 0.000 1.124 84 N CA 0.203 53.153 53.050 -0.166 0.000 0.843 84 N CB 0.348 38.776 38.487 -0.099 0.000 1.024 84 N HN 0.174 nan 8.380 nan 0.000 0.501 85 K N 0.948 121.262 120.400 -0.143 0.000 2.861 85 K HA 0.213 4.552 4.320 0.032 0.000 0.210 85 K C 0.014 176.548 176.600 -0.109 0.000 1.112 85 K CA -0.131 56.098 56.287 -0.096 0.000 1.076 85 K CB 0.963 33.443 32.500 -0.034 0.000 0.853 85 K HN 0.092 nan 8.250 nan 0.000 0.463 86 K N 1.093 121.335 120.400 -0.263 0.000 2.355 86 K HA 0.289 4.628 4.320 0.032 0.000 0.270 86 K C 0.210 176.678 176.600 -0.221 0.000 1.003 86 K CA 0.052 56.149 56.287 -0.316 0.000 0.957 86 K CB 0.866 32.873 32.500 -0.821 0.000 0.939 86 K HN 0.056 nan 8.250 nan 0.000 0.482 87 I N 1.692 122.154 120.570 -0.180 0.000 2.406 87 I HA 0.260 4.449 4.170 0.032 0.000 0.290 87 I C -0.360 175.624 176.117 -0.222 0.000 0.999 87 I CA -0.722 60.355 61.300 -0.371 0.000 1.124 87 I CB 1.913 39.473 38.000 -0.733 0.000 1.289 87 I HN 0.595 nan 8.210 nan 0.000 0.441 88 A N 7.963 130.589 122.820 -0.323 0.000 2.276 88 A HA 0.827 5.167 4.320 0.032 0.000 0.316 88 A C -0.570 176.878 177.584 -0.227 0.000 1.229 88 A CA -0.411 51.439 52.037 -0.312 0.000 0.851 88 A CB 0.457 19.087 19.000 -0.616 0.000 1.165 88 A HN 0.682 nan 8.150 nan 0.000 0.513 89 I N 2.127 122.643 120.570 -0.090 0.000 2.418 89 I HA 0.326 4.515 4.170 0.032 0.000 0.287 89 I C -1.154 175.042 176.117 0.132 0.000 1.008 89 I CA -0.520 60.838 61.300 0.096 0.000 1.104 89 I CB 2.099 40.203 38.000 0.173 0.000 1.264 89 I HN 0.518 nan 8.210 nan 0.000 0.438 90 D N 6.371 126.868 120.400 0.161 0.000 2.505 90 D HA 0.549 5.208 4.640 0.032 0.000 0.249 90 D C -0.605 175.813 176.300 0.195 0.000 1.082 90 D CA -0.247 53.856 54.000 0.172 0.000 0.839 90 D CB 2.102 43.052 40.800 0.250 0.000 1.317 90 D HN 0.277 nan 8.370 nan 0.000 0.497 91 I N 3.538 124.242 120.570 0.222 0.000 2.331 91 I HA 0.292 4.481 4.170 0.032 0.000 0.292 91 I C 0.064 176.310 176.117 0.214 0.000 0.998 91 I CA -0.647 60.795 61.300 0.236 0.000 1.267 91 I CB 0.702 38.902 38.000 0.332 0.000 1.386 91 I HN -0.066 nan 8.210 nan 0.000 0.476 92 K N 4.830 125.334 120.400 0.173 0.000 2.378 92 K HA 0.641 4.980 4.320 0.032 0.000 0.252 92 K C -0.711 176.113 176.600 0.373 0.000 0.931 92 K CA -0.703 55.725 56.287 0.235 0.000 0.794 92 K CB 2.320 34.923 32.500 0.172 0.000 1.181 92 K HN 0.449 nan 8.250 nan 0.000 0.425 93 T N 0.267 115.093 114.554 0.453 0.000 2.908 93 T HA 0.631 5.000 4.350 0.032 0.000 0.290 93 T C -0.495 174.439 174.700 0.391 0.000 1.034 93 T CA -0.535 61.866 62.100 0.502 0.000 1.010 93 T CB 2.145 71.311 68.868 0.497 0.000 1.068 93 T HN 0.569 nan 8.240 nan 0.000 0.481 94 T N 0.804 115.518 114.554 0.267 0.000 2.769 94 T HA 0.629 4.998 4.350 0.032 0.000 0.306 94 T C -2.011 172.628 174.700 -0.103 0.000 1.400 94 T CA -0.732 61.357 62.100 -0.019 0.000 1.007 94 T CB 0.986 69.536 68.868 -0.531 0.000 1.392 94 T HN 0.604 nan 8.240 nan 0.000 0.500 95 Y N -0.268 119.804 120.300 -0.381 0.000 2.630 95 Y HA 0.870 5.435 4.550 0.026 0.000 0.337 95 Y C -0.207 175.468 175.900 -0.375 0.000 1.051 95 Y CA -0.786 56.893 58.100 -0.702 0.000 1.121 95 Y CB 1.320 39.291 38.460 -0.815 0.000 1.299 95 Y HN 0.716 nan 8.280 nan 0.000 0.498 96 T N -1.218 113.178 114.554 -0.264 0.000 2.906 96 T HA 0.383 4.752 4.350 0.032 0.000 0.295 96 T C -0.388 174.357 174.700 0.074 0.000 1.061 96 T CA -0.898 61.100 62.100 -0.170 0.000 1.000 96 T CB 1.734 70.534 68.868 -0.113 0.000 1.103 96 T HN 0.720 nan 8.240 nan 0.000 0.486 97 N N 0.607 119.357 118.700 0.083 0.000 2.336 97 N HA 0.181 4.941 4.740 0.032 0.000 0.177 97 N C -0.115 175.432 175.510 0.063 0.000 1.018 97 N CA 0.700 53.819 53.050 0.115 0.000 0.878 97 N CB 0.076 38.634 38.487 0.119 0.000 0.997 97 N HN 0.586 nan 8.380 nan 0.000 0.433 98 K N 0.222 120.644 120.400 0.037 0.000 2.435 98 K HA 0.255 4.595 4.320 0.032 0.000 0.251 98 K C 0.757 177.369 176.600 0.019 0.000 0.954 98 K CA -0.656 55.649 56.287 0.031 0.000 0.820 98 K CB 2.244 34.764 32.500 0.033 0.000 1.292 98 K HN -0.151 nan 8.250 nan 0.000 0.436 99 E N 1.216 121.428 120.200 0.019 0.000 2.063 99 E HA -0.265 4.104 4.350 0.032 0.000 0.221 99 E C -0.091 176.528 176.600 0.032 0.000 1.052 99 E CA 1.502 57.908 56.400 0.009 0.000 0.891 99 E CB -0.260 29.442 29.700 0.005 0.000 0.792 99 E HN 0.496 nan 8.360 nan 0.000 0.482 100 N N 2.410 121.147 118.700 0.061 0.000 3.052 100 N HA 0.088 4.847 4.740 0.032 0.000 0.302 100 N C -0.487 175.149 175.510 0.210 0.000 1.332 100 N CA 0.234 53.369 53.050 0.141 0.000 1.129 100 N CB 0.341 38.873 38.487 0.075 0.000 1.436 100 N HN 0.298 nan 8.380 nan 0.000 0.536 101 E N 0.883 121.140 120.200 0.095 0.000 2.191 101 E HA 0.256 4.625 4.350 0.032 0.000 0.274 101 E C -0.102 176.400 176.600 -0.163 0.000 0.948 101 E CA -0.734 55.659 56.400 -0.012 0.000 0.802 101 E CB 2.130 31.813 29.700 -0.028 0.000 1.137 101 E HN 0.060 nan 8.360 nan 0.000 0.397 102 K N 2.437 122.603 120.400 -0.390 0.000 2.469 102 K HA 0.171 4.510 4.320 0.032 0.000 0.274 102 K C 0.399 176.855 176.600 -0.240 0.000 0.983 102 K CA 0.409 56.381 56.287 -0.525 0.000 0.974 102 K CB 0.201 32.142 32.500 -0.932 0.000 0.913 102 K HN 0.450 nan 8.250 nan 0.000 0.493 103 I N -1.590 118.893 120.570 -0.144 0.000 3.206 103 I HA 0.578 4.767 4.170 0.032 0.000 0.313 103 I C -0.992 175.157 176.117 0.054 0.000 1.103 103 I CA -1.265 59.955 61.300 -0.133 0.000 0.985 103 I CB 2.217 40.032 38.000 -0.308 0.000 1.240 103 I HN 0.553 nan 8.210 nan 0.000 0.464 104 K N 1.044 121.362 120.400 -0.136 0.000 2.568 104 K HA 0.632 4.971 4.320 0.032 0.000 0.273 104 K C -2.135 174.327 176.600 -0.229 0.000 0.951 104 K CA -0.696 55.622 56.287 0.051 0.000 0.854 104 K CB 1.937 34.539 32.500 0.170 0.000 1.424 104 K HN 0.533 nan 8.250 nan 0.000 0.427 105 F N 0.488 120.538 119.950 0.165 0.000 2.579 105 F HA 0.437 4.978 4.527 0.023 0.000 0.324 105 F C 0.150 176.023 175.800 0.121 0.000 1.058 105 F CA -0.726 57.353 58.000 0.131 0.000 0.944 105 F CB 2.435 41.529 39.000 0.157 0.000 1.245 105 F HN 0.609 nan 8.300 nan 0.000 0.477 106 T N 0.230 114.962 114.554 0.297 0.000 2.771 106 T HA 0.509 4.878 4.350 0.032 0.000 0.291 106 T C -0.121 174.688 174.700 0.182 0.000 0.954 106 T CA -0.612 61.596 62.100 0.180 0.000 1.045 106 T CB 0.590 69.535 68.868 0.129 0.000 0.917 106 T HN 0.549 nan 8.240 nan 0.000 0.484 107 L N 2.848 124.130 121.223 0.097 0.000 2.984 107 L HA 0.508 4.867 4.340 0.032 0.000 0.246 107 L C 1.237 178.131 176.870 0.040 0.000 1.268 107 L CA -0.425 54.469 54.840 0.091 0.000 1.054 107 L CB -0.741 41.363 42.059 0.076 0.000 1.393 107 L HN 1.235 nan 8.230 nan 0.000 0.532 108 G N -0.507 108.310 108.800 0.029 0.000 2.707 108 G HA2 -0.066 3.913 3.960 0.032 0.000 0.686 108 G HA3 -0.066 3.913 3.960 0.032 0.000 0.686 108 G C 0.017 174.819 174.900 -0.162 0.000 1.315 108 G CA -0.699 44.391 45.100 -0.016 0.000 0.832 108 G HN 0.384 nan 8.290 nan 0.000 0.573 109 G N -0.951 107.695 108.800 -0.256 0.000 2.544 109 G HA2 0.566 4.546 3.960 0.032 0.000 0.242 109 G HA3 0.566 4.546 3.960 0.032 0.000 0.242 109 G C 0.653 175.299 174.900 -0.424 0.000 1.247 109 G CA 0.667 45.544 45.100 -0.371 0.000 0.840 109 G HN 1.788 nan 8.290 nan 0.000 0.578 110 Y N -1.580 118.531 120.300 -0.315 0.000 2.458 110 Y HA 0.248 4.819 4.550 0.036 0.000 0.256 110 Y C 1.885 177.645 175.900 -0.232 0.000 1.159 110 Y CA 0.411 58.353 58.100 -0.264 0.000 1.261 110 Y CB -0.097 38.334 38.460 -0.048 0.000 1.119 110 Y HN 0.449 nan 8.280 nan 0.000 0.524 111 T N -3.014 111.351 114.554 -0.316 0.000 3.044 111 T HA 0.261 4.630 4.350 0.032 0.000 0.260 111 T C 1.040 175.580 174.700 -0.268 0.000 1.019 111 T CA 0.305 62.272 62.100 -0.222 0.000 0.921 111 T CB -0.351 68.393 68.868 -0.207 0.000 1.053 111 T HN 0.369 nan 8.240 nan 0.000 0.533 112 S N 2.205 117.657 115.700 -0.413 0.000 3.224 112 S HA 0.246 4.735 4.470 0.032 0.000 0.171 112 S C 1.480 175.854 174.600 -0.377 0.000 0.846 112 S CA 0.143 58.126 58.200 -0.362 0.000 1.328 112 S CB -1.141 61.855 63.200 -0.341 0.000 0.614 112 S HN 0.371 nan 8.310 nan 0.000 0.578 113 F N 2.483 122.308 119.950 -0.209 0.000 2.333 113 F HA 0.149 4.690 4.527 0.024 0.000 0.300 113 F C 2.145 177.616 175.800 -0.549 0.000 1.083 113 F CA 0.515 58.364 58.000 -0.250 0.000 1.395 113 F CB -1.080 37.855 39.000 -0.107 0.000 1.056 113 F HN 0.402 nan 8.300 nan 0.000 0.529 114 I N -0.756 119.358 120.570 -0.759 0.000 2.928 114 I HA 0.031 4.220 4.170 0.032 0.000 0.266 114 I C 1.971 177.848 176.117 -0.400 0.000 1.234 114 I CA 1.001 61.879 61.300 -0.704 0.000 1.483 114 I CB -0.263 37.398 38.000 -0.564 0.000 1.097 114 I HN 0.093 nan 8.210 nan 0.000 0.455 115 R N 0.679 121.004 120.500 -0.291 0.000 2.307 115 R HA 0.236 4.595 4.340 0.032 0.000 0.200 115 R C 0.064 176.302 176.300 -0.103 0.000 0.893 115 R CA -0.035 55.972 56.100 -0.154 0.000 1.042 115 R CB 0.169 30.403 30.300 -0.110 0.000 1.059 115 R HN 0.307 nan 8.270 nan 0.000 0.530 116 N N 0.613 119.250 118.700 -0.104 0.000 2.480 116 N HA 0.022 4.781 4.740 0.032 0.000 0.289 116 N C -0.228 175.294 175.510 0.021 0.000 1.073 116 N CA -0.180 52.852 53.050 -0.030 0.000 0.885 116 N CB 1.470 39.943 38.487 -0.023 0.000 1.421 116 N HN -0.193 nan 8.380 nan 0.000 0.503 117 N N 1.913 120.655 118.700 0.069 0.000 2.132 117 N HA -0.182 4.577 4.740 0.032 0.000 0.191 117 N C 0.928 176.559 175.510 0.202 0.000 1.015 117 N CA 2.554 55.704 53.050 0.168 0.000 0.864 117 N CB 0.155 38.742 38.487 0.166 0.000 1.006 117 N HN 0.707 nan 8.380 nan 0.000 0.430 118 T N -3.750 110.884 114.554 0.133 0.000 3.174 118 T HA 0.205 4.574 4.350 0.032 0.000 0.269 118 T C 0.262 175.004 174.700 0.069 0.000 1.017 118 T CA -0.533 61.638 62.100 0.119 0.000 0.899 118 T CB -0.010 68.911 68.868 0.089 0.000 1.077 118 T HN 0.062 nan 8.240 nan 0.000 0.552 119 K N 1.949 122.389 120.400 0.066 0.000 2.262 119 K HA 0.284 4.624 4.320 0.032 0.000 0.282 119 K C -0.409 176.195 176.600 0.007 0.000 1.066 119 K CA -0.271 56.020 56.287 0.007 0.000 0.901 119 K CB -0.059 32.435 32.500 -0.010 0.000 1.089 119 K HN 0.223 nan 8.250 nan 0.000 0.476 120 N N 2.063 120.651 118.700 -0.187 0.000 2.735 120 N HA -0.242 4.517 4.740 0.032 0.000 0.248 120 N C -1.082 174.356 175.510 -0.121 0.000 1.083 120 N CA 0.910 53.781 53.050 -0.299 0.000 0.703 120 N CB -1.017 37.459 38.487 -0.017 0.000 1.005 120 N HN 0.573 nan 8.380 nan 0.000 0.550 121 I N -1.381 119.097 120.570 -0.154 0.000 2.686 121 I HA 0.296 4.485 4.170 0.032 0.000 0.295 121 I C 1.108 177.317 176.117 0.153 0.000 1.114 121 I CA -0.965 60.376 61.300 0.069 0.000 1.038 121 I CB 1.535 39.617 38.000 0.137 0.000 1.238 121 I HN -0.178 nan 8.210 nan 0.000 0.420 122 V N 6.122 126.159 119.914 0.205 0.000 2.295 122 V HA -0.172 3.967 4.120 0.032 0.000 0.246 122 V C 0.065 176.129 176.094 -0.049 0.000 1.049 122 V CA 1.612 63.989 62.300 0.128 0.000 1.024 122 V CB -0.788 31.093 31.823 0.096 0.000 0.648 122 V HN 0.602 nan 8.190 nan 0.000 0.447 123 Y N -1.692 118.747 120.300 0.231 0.000 2.524 123 Y HA 0.515 5.084 4.550 0.032 0.000 0.344 123 Y C -2.368 173.683 175.900 0.251 0.000 1.012 123 Y CA -3.118 55.065 58.100 0.138 0.000 1.068 123 Y CB 1.059 39.466 38.460 -0.088 0.000 1.249 123 Y HN -0.053 nan 8.280 nan 0.000 0.468 124 P HA -0.125 nan 4.420 nan 0.000 0.263 124 P C 0.523 178.081 177.300 0.430 0.000 1.168 124 P CA 0.597 63.879 63.100 0.302 0.000 0.759 124 P CB 0.326 32.145 31.700 0.198 0.000 0.782 125 F N 4.150 124.288 119.950 0.315 0.000 2.161 125 F HA -0.236 4.309 4.527 0.030 0.000 0.300 125 F C 1.682 177.701 175.800 0.365 0.000 1.089 125 F CA 2.046 60.279 58.000 0.388 0.000 1.282 125 F CB -0.210 38.971 39.000 0.301 0.000 1.010 125 F HN 0.314 nan 8.300 nan 0.000 0.485 126 D N -0.436 120.166 120.400 0.337 0.000 2.378 126 D HA -0.170 4.489 4.640 0.032 0.000 0.227 126 D C 1.449 177.778 176.300 0.048 0.000 1.012 126 D CA 0.769 54.873 54.000 0.173 0.000 0.905 126 D CB -0.896 40.011 40.800 0.179 0.000 0.895 126 D HN 0.482 nan 8.370 nan 0.000 0.532 127 Q N -1.067 118.733 119.800 0.000 0.000 2.424 127 Q HA 0.045 4.404 4.340 0.032 0.000 0.204 127 Q C -0.304 175.487 176.000 -0.349 0.000 0.933 127 Q CA 0.168 55.855 55.803 -0.193 0.000 0.929 127 Q CB 0.216 28.777 28.738 -0.295 0.000 1.037 127 Q HN 0.391 nan 8.270 nan 0.000 0.511 128 Y N 0.483 120.660 120.300 -0.205 0.000 2.320 128 Y HA 0.152 4.723 4.550 0.035 0.000 0.334 128 Y C 1.146 176.869 175.900 -0.295 0.000 1.055 128 Y CA -0.621 57.286 58.100 -0.321 0.000 1.143 128 Y CB 0.752 38.917 38.460 -0.492 0.000 1.193 128 Y HN 0.029 nan 8.280 nan 0.000 0.477 129 I N -0.453 120.037 120.570 -0.133 0.000 4.057 129 I HA 0.678 4.868 4.170 0.032 0.000 0.334 129 I C 0.377 176.447 176.117 -0.079 0.000 1.308 129 I CA -0.038 61.214 61.300 -0.079 0.000 1.125 129 I CB 0.477 38.446 38.000 -0.052 0.000 1.034 129 I HN 0.415 nan 8.210 nan 0.000 0.401 130 A N 0.670 123.347 122.820 -0.239 0.000 2.574 130 A HA 0.685 5.024 4.320 0.032 0.000 0.297 130 A C -1.441 175.826 177.584 -0.528 0.000 1.062 130 A CA -0.392 51.502 52.037 -0.239 0.000 0.686 130 A CB 0.950 19.764 19.000 -0.311 0.000 1.285 130 A HN 0.341 nan 8.150 nan 0.000 0.403 131 H N 1.445 120.505 119.070 -0.016 0.000 2.953 131 H HA 0.269 4.843 4.556 0.031 0.000 0.290 131 H C -1.503 173.973 175.328 0.245 0.000 1.113 131 H CA -0.238 55.850 56.048 0.067 0.000 1.454 131 H CB 0.658 30.541 29.762 0.202 0.000 1.525 131 H HN 0.662 nan 8.280 nan 0.000 0.505 132 W N 3.109 124.474 121.300 0.108 0.000 2.512 132 W HA 0.356 5.033 4.660 0.028 0.000 0.335 132 W C 0.059 176.616 176.519 0.063 0.000 1.088 132 W CA -0.926 56.450 57.345 0.052 0.000 1.236 132 W CB 0.935 30.386 29.460 -0.016 0.000 1.307 132 W HN 0.328 nan 8.180 nan 0.000 0.567 133 I N 4.442 125.166 120.570 0.257 0.000 2.339 133 I HA 0.262 4.451 4.170 0.032 0.000 0.290 133 I C -0.111 175.994 176.117 -0.020 0.000 0.994 133 I CA -1.248 60.122 61.300 0.117 0.000 1.191 133 I CB 0.750 38.794 38.000 0.073 0.000 1.343 133 I HN 0.193 nan 8.210 nan 0.000 0.458 134 I N 5.724 126.249 120.570 -0.076 0.000 2.291 134 I HA 0.304 4.493 4.170 0.032 0.000 0.292 134 I C 0.848 176.665 176.117 -0.499 0.000 1.064 134 I CA -0.045 61.091 61.300 -0.273 0.000 1.269 134 I CB 1.180 39.096 38.000 -0.139 0.000 1.418 134 I HN 0.627 nan 8.210 nan 0.000 0.485 135 G N 5.874 113.972 108.800 -1.170 0.000 2.335 135 G HA2 0.501 4.480 3.960 0.032 0.000 0.316 135 G HA3 0.501 4.480 3.960 0.032 0.000 0.316 135 G C -1.301 173.050 174.900 -0.916 0.000 1.129 135 G CA -0.232 44.061 45.100 -1.345 0.000 0.899 135 G HN 0.373 nan 8.290 nan 0.000 0.448 136 Y N 1.254 121.398 120.300 -0.260 0.000 2.352 136 Y HA 0.475 5.045 4.550 0.034 0.000 0.339 136 Y C 0.037 175.957 175.900 0.034 0.000 0.992 136 Y CA -0.643 57.331 58.100 -0.211 0.000 1.100 136 Y CB 2.666 40.846 38.460 -0.468 0.000 1.192 136 Y HN 0.315 nan 8.280 nan 0.000 0.458 137 V N 5.073 125.075 119.914 0.147 0.000 2.407 137 V HA 0.318 4.457 4.120 0.032 0.000 0.291 137 V C -0.971 175.182 176.094 0.099 0.000 1.018 137 V CA -1.073 61.299 62.300 0.121 0.000 0.842 137 V CB 0.384 32.269 31.823 0.104 0.000 0.996 137 V HN 0.633 nan 8.190 nan 0.000 0.426 138 Y N 1.664 122.018 120.300 0.090 0.000 2.487 138 Y HA 0.835 5.401 4.550 0.026 0.000 0.337 138 Y C 0.087 176.077 175.900 0.149 0.000 1.076 138 Y CA -1.146 57.022 58.100 0.114 0.000 1.115 138 Y CB 1.378 39.975 38.460 0.228 0.000 1.235 138 Y HN 0.412 nan 8.280 nan 0.000 0.468 139 T N 4.060 118.735 114.554 0.201 0.000 2.744 139 T HA 0.351 4.720 4.350 0.032 0.000 0.291 139 T C -0.050 174.799 174.700 0.249 0.000 0.957 139 T CA -0.678 61.496 62.100 0.123 0.000 1.002 139 T CB 0.253 69.183 68.868 0.103 0.000 0.919 139 T HN 0.607 nan 8.240 nan 0.000 0.468 140 R N 1.907 122.509 120.500 0.171 0.000 2.679 140 R HA 0.283 4.642 4.340 0.032 0.000 0.268 140 R C 0.334 176.725 176.300 0.151 0.000 1.044 140 R CA -0.249 55.977 56.100 0.210 0.000 1.105 140 R CB 0.340 30.698 30.300 0.096 0.000 0.989 140 R HN 0.553 nan 8.270 nan 0.000 0.447 141 V N 0.857 120.847 119.914 0.128 0.000 2.743 141 V HA 0.419 4.558 4.120 0.032 0.000 0.301 141 V C 0.998 177.119 176.094 0.044 0.000 1.057 141 V CA -0.024 62.318 62.300 0.069 0.000 1.006 141 V CB 1.362 33.206 31.823 0.034 0.000 1.024 141 V HN 0.951 nan 8.190 nan 0.000 0.473 142 A N 2.371 125.209 122.820 0.031 0.000 1.898 142 A HA 0.031 4.370 4.320 0.032 0.000 0.216 142 A C 1.640 179.232 177.584 0.013 0.000 1.181 142 A CA 1.586 53.636 52.037 0.022 0.000 0.620 142 A CB -1.036 17.976 19.000 0.019 0.000 0.819 142 A HN 1.548 nan 8.150 nan 0.000 0.442 143 T N -1.893 112.666 114.554 0.009 0.000 2.923 143 T HA 0.095 4.464 4.350 0.032 0.000 0.304 143 T C 0.516 175.217 174.700 0.002 0.000 1.044 143 T CA 0.619 62.720 62.100 0.003 0.000 1.141 143 T CB 0.435 69.302 68.868 -0.002 0.000 1.023 143 T HN 0.382 nan 8.240 nan 0.000 0.533 144 R N 1.376 121.876 120.500 -0.000 0.000 2.397 144 R HA 0.274 4.633 4.340 0.032 0.000 0.241 144 R C 0.124 176.422 176.300 -0.003 0.000 0.914 144 R CA 0.064 56.162 56.100 -0.003 0.000 1.071 144 R CB 0.448 30.746 30.300 -0.003 0.000 1.116 144 R HN 0.575 nan 8.270 nan 0.000 0.524 145 K N 0.566 120.964 120.400 -0.002 0.000 2.473 145 K HA 0.296 4.635 4.320 0.032 0.000 0.246 145 K C -0.836 175.765 176.600 0.001 0.000 1.011 145 K CA -0.284 56.003 56.287 -0.000 0.000 0.984 145 K CB 1.943 34.444 32.500 0.001 0.000 1.250 145 K HN -0.030 nan 8.250 nan 0.000 0.454 146 S N 0.418 116.118 115.700 0.001 0.000 2.608 146 S HA 0.078 4.567 4.470 0.032 0.000 0.261 146 S C 0.342 174.955 174.600 0.022 0.000 1.314 146 S CA -0.811 57.392 58.200 0.004 0.000 0.992 146 S CB 1.221 64.419 63.200 -0.002 0.000 0.935 146 S HN 0.468 nan 8.310 nan 0.000 0.564 147 S N -0.153 115.574 115.700 0.045 0.000 2.533 147 S HA 0.182 4.671 4.470 0.032 0.000 0.282 147 S C 0.236 174.871 174.600 0.058 0.000 1.304 147 S CA -0.539 57.706 58.200 0.075 0.000 1.063 147 S CB -0.529 62.779 63.200 0.181 0.000 0.881 147 S HN 0.558 nan 8.310 nan 0.000 0.493 148 L N 5.201 126.437 121.223 0.021 0.000 2.928 148 L HA 0.326 4.686 4.340 0.032 0.000 0.246 148 L C 0.679 177.530 176.870 -0.031 0.000 1.239 148 L CA -0.290 54.555 54.840 0.008 0.000 1.035 148 L CB -0.330 41.729 42.059 0.002 0.000 1.360 148 L HN 0.616 nan 8.230 nan 0.000 0.529 149 K N -0.708 119.639 120.400 -0.088 0.000 2.346 149 K HA 0.709 5.048 4.320 0.032 0.000 0.238 149 K C -0.416 175.986 176.600 -0.331 0.000 1.039 149 K CA -0.608 55.548 56.287 -0.218 0.000 0.861 149 K CB 1.791 34.108 32.500 -0.307 0.000 1.278 149 K HN -0.094 nan 8.250 nan 0.000 0.460 150 T N -1.753 112.550 114.554 -0.419 0.000 2.950 150 T HA 0.554 4.923 4.350 0.032 0.000 0.288 150 T C -0.799 173.553 174.700 -0.579 0.000 1.035 150 T CA -0.530 61.308 62.100 -0.437 0.000 1.028 150 T CB 0.510 69.095 68.868 -0.470 0.000 1.109 150 T HN 0.507 nan 8.240 nan 0.000 0.514 151 Y N 0.412 120.608 120.300 -0.173 0.000 2.605 151 Y HA 0.570 5.138 4.550 0.030 0.000 0.343 151 Y C 0.295 176.130 175.900 -0.109 0.000 1.036 151 Y CA -1.221 56.812 58.100 -0.111 0.000 1.065 151 Y CB 1.700 40.114 38.460 -0.077 0.000 1.288 151 Y HN 0.981 nan 8.280 nan 0.000 0.481 152 N N -0.778 117.982 118.700 0.100 0.000 2.518 152 N HA 0.363 5.122 4.740 0.032 0.000 0.284 152 N C -0.029 175.509 175.510 0.046 0.000 1.230 152 N CA -0.746 52.327 53.050 0.038 0.000 0.941 152 N CB 0.749 39.244 38.487 0.013 0.000 1.219 152 N HN 0.624 nan 8.380 nan 0.000 0.560 153 I N -0.727 119.859 120.570 0.026 0.000 2.850 153 I HA -0.130 4.060 4.170 0.032 0.000 0.266 153 I C 0.765 176.893 176.117 0.019 0.000 1.257 153 I CA 0.664 61.977 61.300 0.021 0.000 1.465 153 I CB -0.509 37.502 38.000 0.017 0.000 1.091 153 I HN 0.493 nan 8.210 nan 0.000 0.467 154 N N 0.784 119.497 118.700 0.022 0.000 2.336 154 N HA -0.004 4.755 4.740 0.032 0.000 0.189 154 N C 0.844 176.367 175.510 0.022 0.000 1.113 154 N CA 0.508 53.570 53.050 0.019 0.000 0.858 154 N CB 0.324 38.821 38.487 0.017 0.000 0.970 154 N HN 0.487 nan 8.380 nan 0.000 0.471 155 E N 0.138 120.357 120.200 0.033 0.000 2.501 155 E HA 0.209 4.578 4.350 0.032 0.000 0.200 155 E C 1.366 177.939 176.600 -0.045 0.000 1.016 155 E CA -0.210 56.212 56.400 0.038 0.000 0.921 155 E CB 0.376 30.166 29.700 0.150 0.000 1.034 155 E HN 0.175 nan 8.360 nan 0.000 0.468 156 L N 1.050 122.242 121.223 -0.052 0.000 2.089 156 L HA -0.240 4.119 4.340 0.032 0.000 0.213 156 L C 1.873 178.674 176.870 -0.116 0.000 1.079 156 L CA 1.057 55.841 54.840 -0.092 0.000 0.758 156 L CB -0.284 41.754 42.059 -0.035 0.000 0.891 156 L HN 0.263 nan 8.230 nan 0.000 0.433 157 N N -0.363 118.292 118.700 -0.074 0.000 2.461 157 N HA -0.080 4.679 4.740 0.032 0.000 0.188 157 N C 1.207 176.663 175.510 -0.089 0.000 1.134 157 N CA 0.509 53.518 53.050 -0.068 0.000 0.878 157 N CB 0.304 38.772 38.487 -0.031 0.000 0.972 157 N HN 0.509 nan 8.380 nan 0.000 0.456 158 E N 0.131 120.257 120.200 -0.124 0.000 2.400 158 E HA 0.155 4.524 4.350 0.032 0.000 0.195 158 E C 0.171 176.621 176.600 -0.250 0.000 1.012 158 E CA -0.023 56.310 56.400 -0.112 0.000 0.875 158 E CB 0.562 30.258 29.700 -0.008 0.000 0.859 158 E HN 0.274 nan 8.360 nan 0.000 0.498 159 I N 4.359 124.655 120.570 -0.456 0.000 2.505 159 I HA 0.059 4.248 4.170 0.032 0.000 0.287 159 I C -2.031 173.913 176.117 -0.288 0.000 1.104 159 I CA -1.860 59.085 61.300 -0.591 0.000 1.387 159 I CB 0.056 37.653 38.000 -0.671 0.000 1.404 159 I HN -0.180 nan 8.210 nan 0.000 0.528 160 P HA 0.085 nan 4.420 nan 0.000 0.267 160 P C -0.781 176.402 177.300 -0.195 0.000 1.205 160 P CA -0.101 62.913 63.100 -0.143 0.000 0.765 160 P CB 0.512 32.168 31.700 -0.073 0.000 0.828 161 K N 4.693 124.936 120.400 -0.261 0.000 2.174 161 K HA 0.247 4.587 4.320 0.032 0.000 0.275 161 K C -1.358 174.975 176.600 -0.444 0.000 1.015 161 K CA -1.510 54.502 56.287 -0.458 0.000 0.933 161 K CB 0.690 32.784 32.500 -0.677 0.000 1.025 161 K HN 0.358 nan 8.250 nan 0.000 0.463 162 P HA -0.008 nan 4.420 nan 0.000 0.255 162 P C -1.347 175.904 177.300 -0.081 0.000 1.301 162 P CA 0.299 63.272 63.100 -0.211 0.000 0.817 162 P CB -0.017 31.605 31.700 -0.131 0.000 1.259 163 Y N -3.933 116.385 120.300 0.030 0.000 2.562 163 Y HA 0.547 5.114 4.550 0.029 0.000 0.345 163 Y C 1.008 176.971 175.900 0.104 0.000 1.045 163 Y CA -1.394 56.785 58.100 0.132 0.000 1.028 163 Y CB 0.763 39.329 38.460 0.177 0.000 1.297 163 Y HN -0.473 nan 8.280 nan 0.000 0.463 164 K N 0.916 121.505 120.400 0.316 0.000 2.166 164 K HA 0.416 4.755 4.320 0.032 0.000 0.201 164 K C 0.156 176.892 176.600 0.226 0.000 1.052 164 K CA 0.816 57.217 56.287 0.190 0.000 0.969 164 K CB 0.239 32.820 32.500 0.135 0.000 0.761 164 K HN 1.057 nan 8.250 nan 0.000 0.459 165 G N -0.134 108.830 108.800 0.272 0.000 2.673 165 G HA2 0.450 4.430 3.960 0.032 0.000 0.292 165 G HA3 0.450 4.430 3.960 0.032 0.000 0.292 165 G C -1.839 173.133 174.900 0.121 0.000 1.450 165 G CA -0.567 44.637 45.100 0.173 0.000 0.837 165 G HN -0.082 nan 8.290 nan 0.000 0.505 166 V N 0.867 120.784 119.914 0.005 0.000 2.709 166 V HA 0.631 4.770 4.120 0.032 0.000 0.308 166 V C -0.366 175.665 176.094 -0.104 0.000 1.062 166 V CA -0.907 61.345 62.300 -0.080 0.000 0.901 166 V CB 2.004 33.677 31.823 -0.251 0.000 1.003 166 V HN 0.730 nan 8.190 nan 0.000 0.425 167 K N 2.179 122.499 120.400 -0.133 0.000 2.328 167 K HA 0.851 5.190 4.320 0.032 0.000 0.246 167 K C -1.567 174.997 176.600 -0.060 0.000 0.955 167 K CA -0.798 55.384 56.287 -0.174 0.000 0.817 167 K CB 2.966 35.125 32.500 -0.568 0.000 1.208 167 K HN 0.417 nan 8.250 nan 0.000 0.432 168 V N 3.494 123.435 119.914 0.046 0.000 2.876 168 V HA 0.737 4.876 4.120 0.032 0.000 0.312 168 V C -1.826 174.379 176.094 0.186 0.000 1.085 168 V CA -0.631 61.576 62.300 -0.155 0.000 0.945 168 V CB 1.549 33.086 31.823 -0.478 0.000 1.017 168 V HN 0.725 nan 8.190 nan 0.000 0.428 169 F N 4.188 124.089 119.950 -0.081 0.000 2.643 169 F HA 0.825 5.374 4.527 0.035 0.000 0.314 169 F C -1.667 173.985 175.800 -0.247 0.000 1.096 169 F CA -1.407 56.531 58.000 -0.102 0.000 0.953 169 F CB 1.853 40.770 39.000 -0.139 0.000 1.345 169 F HN 0.547 nan 8.300 nan 0.000 0.468 170 L N 2.535 123.789 121.223 0.050 0.000 2.406 170 L HA 0.699 5.058 4.340 0.032 0.000 0.272 170 L C -1.400 175.439 176.870 -0.052 0.000 0.980 170 L CA -0.332 54.449 54.840 -0.098 0.000 0.831 170 L CB 1.656 43.527 42.059 -0.314 0.000 1.253 170 L HN 0.940 nan 8.230 nan 0.000 0.406 171 Q N 2.573 122.378 119.800 0.009 0.000 2.511 171 Q HA 0.377 4.737 4.340 0.032 0.000 0.289 171 Q C -1.717 174.239 176.000 -0.072 0.000 1.021 171 Q CA -0.588 55.155 55.803 -0.100 0.000 0.785 171 Q CB 2.286 30.963 28.738 -0.102 0.000 1.472 171 Q HN 0.607 nan 8.270 nan 0.000 0.411 172 D N 1.759 122.075 120.400 -0.140 0.000 2.382 172 D HA 0.029 4.688 4.640 0.032 0.000 0.245 172 D C 0.398 176.638 176.300 -0.100 0.000 1.120 172 D CA 0.017 54.007 54.000 -0.016 0.000 0.890 172 D CB 1.188 41.920 40.800 -0.112 0.000 1.201 172 D HN 0.550 nan 8.370 nan 0.000 0.433 173 K N 2.850 123.278 120.400 0.048 0.000 2.032 173 K HA -0.139 4.200 4.320 0.032 0.000 0.209 173 K C 2.227 178.631 176.600 -0.327 0.000 1.048 173 K CA 1.167 57.430 56.287 -0.040 0.000 0.927 173 K CB -0.149 32.407 32.500 0.093 0.000 0.712 173 K HN 0.706 nan 8.250 nan 0.000 0.441 174 W N 0.920 121.874 121.300 -0.576 0.000 2.342 174 W HA -0.169 4.510 4.660 0.031 0.000 0.297 174 W C 1.262 177.563 176.519 -0.363 0.000 1.213 174 W CA 0.721 57.488 57.345 -0.963 0.000 1.251 174 W CB -0.844 28.231 29.460 -0.642 0.000 1.136 174 W HN -0.124 nan 8.180 nan 0.000 0.526 175 V N 3.185 122.475 119.914 -1.040 0.000 2.515 175 V HA -0.281 3.858 4.120 0.032 0.000 0.250 175 V C 2.349 178.173 176.094 -0.451 0.000 1.058 175 V CA 2.298 63.998 62.300 -1.000 0.000 1.064 175 V CB -0.770 30.425 31.823 -1.046 0.000 0.675 175 V HN 0.401 nan 8.190 nan 0.000 0.461 176 I N -1.650 118.732 120.570 -0.313 0.000 3.928 176 I HA 0.535 4.724 4.170 0.032 0.000 0.335 176 I C 0.960 177.056 176.117 -0.035 0.000 1.325 176 I CA -0.261 60.905 61.300 -0.223 0.000 1.107 176 I CB -0.191 37.731 38.000 -0.129 0.000 1.014 176 I HN 0.053 nan 8.210 nan 0.000 0.400 177 A N 1.593 124.446 122.820 0.054 0.000 2.425 177 A HA 0.656 4.995 4.320 0.032 0.000 0.249 177 A C 0.616 178.433 177.584 0.389 0.000 1.084 177 A CA 0.358 52.568 52.037 0.288 0.000 0.781 177 A CB 0.023 19.273 19.000 0.418 0.000 1.019 177 A HN 0.503 nan 8.150 nan 0.000 0.490 178 G N -0.299 108.735 108.800 0.389 0.000 2.795 178 G HA2 0.501 4.480 3.960 0.032 0.000 0.267 178 G HA3 0.501 4.480 3.960 0.032 0.000 0.267 178 G C -0.162 174.941 174.900 0.339 0.000 1.362 178 G CA 0.288 45.524 45.100 0.225 0.000 1.048 178 G HN 0.707 nan 8.290 nan 0.000 0.547 179 D N -1.597 118.854 120.400 0.085 0.000 2.469 179 D HA 0.135 4.794 4.640 0.032 0.000 0.215 179 D C 0.339 176.776 176.300 0.230 0.000 1.154 179 D CA -0.074 53.867 54.000 -0.098 0.000 0.832 179 D CB 0.083 40.634 40.800 -0.414 0.000 1.008 179 D HN 0.183 nan 8.370 nan 0.000 0.506 180 L N 0.969 122.399 121.223 0.345 0.000 2.346 180 L HA 0.688 5.047 4.340 0.032 0.000 0.276 180 L C 0.386 177.515 176.870 0.432 0.000 1.006 180 L CA -1.530 53.526 54.840 0.359 0.000 0.817 180 L CB 1.934 44.131 42.059 0.230 0.000 1.272 180 L HN -0.084 nan 8.230 nan 0.000 0.421 181 A N 1.772 124.858 122.820 0.443 0.000 2.561 181 A HA 0.278 4.617 4.320 0.032 0.000 0.234 181 A C 1.221 178.941 177.584 0.226 0.000 1.055 181 A CA 0.617 52.871 52.037 0.362 0.000 0.756 181 A CB 0.201 19.473 19.000 0.455 0.000 0.986 181 A HN 1.001 nan 8.150 nan 0.000 0.505 182 G N 0.257 109.141 108.800 0.139 0.000 2.744 182 G HA2 0.358 4.337 3.960 0.032 0.000 0.211 182 G HA3 0.358 4.337 3.960 0.032 0.000 0.211 182 G C 0.530 175.490 174.900 0.101 0.000 1.146 182 G CA 1.020 46.182 45.100 0.105 0.000 0.787 182 G HN 1.666 nan 8.290 nan 0.000 0.534 183 S N -2.330 113.440 115.700 0.117 0.000 2.570 183 S HA 0.646 5.136 4.470 0.032 0.000 0.270 183 S C 0.583 175.258 174.600 0.125 0.000 1.149 183 S CA 0.130 58.387 58.200 0.095 0.000 0.837 183 S CB 1.449 64.680 63.200 0.053 0.000 1.124 183 S HN 0.290 nan 8.310 nan 0.000 0.465 184 G N 1.844 110.703 108.800 0.098 0.000 2.664 184 G HA2 0.038 4.018 3.960 0.032 0.000 0.216 184 G HA3 0.038 4.018 3.960 0.032 0.000 0.216 184 G C 1.116 176.052 174.900 0.060 0.000 1.243 184 G CA 0.599 45.764 45.100 0.107 0.000 0.859 184 G HN 0.828 nan 8.290 nan 0.000 0.574 185 N N 1.253 119.972 118.700 0.032 0.000 2.289 185 N HA -0.093 4.666 4.740 0.032 0.000 0.184 185 N C 1.619 177.112 175.510 -0.028 0.000 1.016 185 N CA 2.058 55.111 53.050 0.005 0.000 0.872 185 N CB -1.039 37.452 38.487 0.006 0.000 0.973 185 N HN 0.373 nan 8.380 nan 0.000 0.433 186 T N -3.578 110.956 114.554 -0.033 0.000 3.186 186 T HA 0.100 4.470 4.350 0.032 0.000 0.257 186 T C 0.233 174.844 174.700 -0.148 0.000 1.029 186 T CA 0.075 62.132 62.100 -0.071 0.000 0.916 186 T CB -1.350 67.498 68.868 -0.035 0.000 1.041 186 T HN 0.389 nan 8.240 nan 0.000 0.562 187 T N 0.682 115.129 114.554 -0.179 0.000 3.151 187 T HA -0.245 4.124 4.350 0.032 0.000 0.438 187 T C -0.275 174.130 174.700 -0.491 0.000 0.772 187 T CA 0.330 62.166 62.100 -0.441 0.000 2.200 187 T CB -2.431 65.928 68.868 -0.849 0.000 1.653 187 T HN 0.695 nan 8.240 nan 0.000 0.581 188 N N 0.816 119.441 118.700 -0.126 0.000 2.443 188 N HA 0.485 5.244 4.740 0.032 0.000 0.295 188 N C 0.577 176.059 175.510 -0.047 0.000 1.076 188 N CA -0.945 52.049 53.050 -0.093 0.000 0.919 188 N CB 1.128 39.592 38.487 -0.038 0.000 1.176 188 N HN 0.470 nan 8.380 nan 0.000 0.487 189 I N 0.980 121.380 120.570 -0.283 0.000 2.752 189 I HA 0.026 4.215 4.170 0.032 0.000 0.287 189 I C 1.297 177.190 176.117 -0.373 0.000 1.188 189 I CA 0.134 60.931 61.300 -0.839 0.000 1.427 189 I CB 0.455 37.896 38.000 -0.932 0.000 1.365 189 I HN 0.438 nan 8.210 nan 0.000 0.585 190 G N 3.954 112.585 108.800 -0.281 0.000 2.371 190 G HA2 0.478 4.457 3.960 0.032 0.000 0.326 190 G HA3 0.478 4.457 3.960 0.032 0.000 0.326 190 G C -0.223 174.770 174.900 0.155 0.000 1.127 190 G CA -0.456 44.681 45.100 0.061 0.000 0.885 190 G HN 0.696 nan 8.290 nan 0.000 0.477 191 S N 1.469 117.306 115.700 0.229 0.000 2.681 191 S HA 0.578 5.067 4.470 0.032 0.000 0.270 191 S C 0.809 175.557 174.600 0.247 0.000 1.209 191 S CA -0.749 57.627 58.200 0.292 0.000 0.988 191 S CB 0.637 64.146 63.200 0.515 0.000 1.006 191 S HN 0.920 nan 8.310 nan 0.000 0.558 192 I N -0.884 119.766 120.570 0.132 0.000 3.112 192 I HA 0.300 4.489 4.170 0.032 0.000 0.284 192 I C 0.140 176.362 176.117 0.174 0.000 1.227 192 I CA -0.381 60.940 61.300 0.034 0.000 1.369 192 I CB 0.016 37.891 38.000 -0.209 0.000 1.376 192 I HN 0.808 nan 8.210 nan 0.000 0.608 193 H N 3.647 122.734 119.070 0.029 0.000 2.661 193 H HA 0.800 5.374 4.556 0.031 0.000 0.290 193 H C -0.795 174.533 175.328 -0.000 0.000 1.082 193 H CA 0.005 56.086 56.048 0.054 0.000 1.234 193 H CB 0.466 30.241 29.762 0.021 0.000 1.387 193 H HN 0.942 nan 8.280 nan 0.000 0.476 194 A N 4.209 126.930 122.820 -0.164 0.000 2.564 194 A HA 0.341 4.680 4.320 0.032 0.000 0.291 194 A C -1.099 176.448 177.584 -0.062 0.000 1.102 194 A CA -0.904 51.005 52.037 -0.213 0.000 0.660 194 A CB 0.882 19.773 19.000 -0.181 0.000 1.283 194 A HN 0.751 nan 8.150 nan 0.000 0.430 195 H N -0.397 118.688 119.070 0.024 0.000 2.745 195 H HA 0.104 4.680 4.556 0.033 0.000 0.373 195 H C 0.838 176.320 175.328 0.257 0.000 1.226 195 H CA 1.209 57.318 56.048 0.102 0.000 1.435 195 H CB 0.446 30.236 29.762 0.046 0.000 1.461 195 H HN 0.786 nan 8.280 nan 0.000 0.616 196 Y N 2.384 122.836 120.300 0.253 0.000 2.151 196 Y HA -0.326 4.242 4.550 0.029 0.000 0.284 196 Y C 2.557 178.565 175.900 0.180 0.000 1.166 196 Y CA 2.339 60.566 58.100 0.212 0.000 1.163 196 Y CB -0.005 38.529 38.460 0.124 0.000 0.974 196 Y HN 0.643 nan 8.280 nan 0.000 0.511 197 K N -0.290 120.189 120.400 0.131 0.000 2.103 197 K HA -0.221 4.118 4.320 0.032 0.000 0.207 197 K C 1.402 177.927 176.600 -0.125 0.000 1.048 197 K CA 2.091 58.360 56.287 -0.030 0.000 0.930 197 K CB -0.484 32.036 32.500 0.035 0.000 0.716 197 K HN 0.251 nan 8.250 nan 0.000 0.444 198 D N 0.369 120.719 120.400 -0.082 0.000 2.144 198 D HA -0.108 4.552 4.640 0.032 0.000 0.199 198 D C 1.620 177.688 176.300 -0.386 0.000 0.984 198 D CA 1.123 54.994 54.000 -0.215 0.000 0.834 198 D CB -0.257 40.404 40.800 -0.233 0.000 0.955 198 D HN 0.255 nan 8.370 nan 0.000 0.465 199 F N 0.218 119.895 119.950 -0.454 0.000 2.113 199 F HA -0.113 4.435 4.527 0.035 0.000 0.297 199 F C 2.489 177.815 175.800 -0.791 0.000 1.103 199 F CA 0.500 58.057 58.000 -0.738 0.000 1.248 199 F CB -0.753 37.529 39.000 -1.196 0.000 0.999 199 F HN -0.158 nan 8.300 nan 0.000 0.475 200 V N -0.012 119.571 119.914 -0.551 0.000 2.295 200 V HA -0.287 3.852 4.120 0.032 0.000 0.246 200 V C 1.985 177.920 176.094 -0.266 0.000 1.049 200 V CA 2.096 64.160 62.300 -0.392 0.000 1.024 200 V CB -0.586 31.042 31.823 -0.325 0.000 0.648 200 V HN 0.318 nan 8.190 nan 0.000 0.447 201 E N -0.264 119.792 120.200 -0.241 0.000 2.427 201 E HA 0.141 4.510 4.350 0.032 0.000 0.196 201 E C 1.423 177.892 176.600 -0.218 0.000 1.028 201 E CA 0.511 56.798 56.400 -0.188 0.000 0.864 201 E CB -0.019 29.592 29.700 -0.148 0.000 0.813 201 E HN 0.677 nan 8.360 nan 0.000 0.514 202 G N 2.359 110.984 108.800 -0.292 0.000 2.256 202 G HA2 -0.247 3.732 3.960 0.032 0.000 0.272 202 G HA3 -0.247 3.732 3.960 0.032 0.000 0.272 202 G C -0.222 174.505 174.900 -0.287 0.000 1.076 202 G CA -0.112 44.793 45.100 -0.325 0.000 0.882 202 G HN -0.003 nan 8.290 nan 0.000 0.497 203 K N 1.008 121.237 120.400 -0.285 0.000 2.222 203 K HA 0.431 4.770 4.320 0.032 0.000 0.243 203 K C 1.157 177.606 176.600 -0.252 0.000 1.160 203 K CA 0.385 56.537 56.287 -0.225 0.000 1.090 203 K CB 0.758 33.146 32.500 -0.187 0.000 1.694 203 K HN 0.439 nan 8.250 nan 0.000 0.361 204 G N 0.558 109.224 108.800 -0.223 0.000 2.543 204 G HA2 0.424 4.403 3.960 0.032 0.000 0.267 204 G HA3 0.424 4.403 3.960 0.032 0.000 0.267 204 G C 0.885 175.709 174.900 -0.126 0.000 1.406 204 G CA -0.615 44.372 45.100 -0.188 0.000 1.048 204 G HN 0.477 nan 8.290 nan 0.000 0.548 205 I N -3.971 116.518 120.570 -0.134 0.000 4.456 205 I HA 0.479 4.668 4.170 0.032 0.000 0.329 205 I C -0.298 175.697 176.117 -0.203 0.000 1.313 205 I CA -0.380 60.795 61.300 -0.208 0.000 1.205 205 I CB 0.340 38.130 38.000 -0.350 0.000 1.179 205 I HN 0.030 nan 8.210 nan 0.000 0.419 206 F N 2.842 122.867 119.950 0.125 0.000 2.389 206 F HA 0.272 4.817 4.527 0.030 0.000 0.337 206 F C 1.245 177.216 175.800 0.286 0.000 1.112 206 F CA -0.067 58.063 58.000 0.216 0.000 1.192 206 F CB 0.500 39.717 39.000 0.361 0.000 1.185 206 F HN -0.080 nan 8.300 nan 0.000 0.552 207 D N -0.129 120.519 120.400 0.414 0.000 2.333 207 D HA 0.033 4.693 4.640 0.032 0.000 0.208 207 D C 0.302 176.734 176.300 0.219 0.000 0.984 207 D CA 0.748 54.919 54.000 0.283 0.000 0.873 207 D CB 0.270 41.183 40.800 0.187 0.000 0.935 207 D HN 0.406 nan 8.370 nan 0.000 0.521 208 S N -1.753 114.003 115.700 0.094 0.000 2.587 208 S HA 0.198 4.687 4.470 0.032 0.000 0.269 208 S C 0.490 174.638 174.600 -0.754 0.000 1.154 208 S CA -0.824 57.117 58.200 -0.432 0.000 0.824 208 S CB 1.915 64.998 63.200 -0.195 0.000 1.118 208 S HN -0.121 nan 8.310 nan 0.000 0.462 209 E N 0.575 119.983 120.200 -1.320 0.000 2.150 209 E HA -0.165 4.204 4.350 0.032 0.000 0.193 209 E C 1.268 177.744 176.600 -0.206 0.000 0.985 209 E CA 1.699 57.568 56.400 -0.884 0.000 0.814 209 E CB -0.265 28.847 29.700 -0.979 0.000 0.752 209 E HN 0.737 nan 8.360 nan 0.000 0.466 210 D N 0.382 120.669 120.400 -0.188 0.000 2.104 210 D HA -0.227 4.432 4.640 0.032 0.000 0.194 210 D C 1.920 178.220 176.300 -0.001 0.000 0.994 210 D CA 1.536 55.511 54.000 -0.042 0.000 0.830 210 D CB -0.016 40.772 40.800 -0.020 0.000 0.959 210 D HN 0.235 nan 8.370 nan 0.000 0.452 211 E N -1.300 118.909 120.200 0.015 0.000 2.077 211 E HA -0.185 4.184 4.350 0.032 0.000 0.193 211 E C 1.963 178.469 176.600 -0.158 0.000 0.989 211 E CA 0.782 57.242 56.400 0.100 0.000 0.800 211 E CB -0.291 29.576 29.700 0.279 0.000 0.746 211 E HN 0.442 nan 8.360 nan 0.000 0.452 212 F N 1.205 120.827 119.950 -0.546 0.000 2.095 212 F HA -0.199 4.345 4.527 0.029 0.000 0.298 212 F C 1.832 177.445 175.800 -0.311 0.000 1.104 212 F CA 1.384 58.781 58.000 -1.005 0.000 1.232 212 F CB -0.347 38.289 39.000 -0.607 0.000 0.987 212 F HN -0.022 nan 8.300 nan 0.000 0.475 213 L N 0.153 121.123 121.223 -0.422 0.000 2.027 213 L HA -0.201 4.158 4.340 0.032 0.000 0.206 213 L C 2.249 178.988 176.870 -0.220 0.000 1.074 213 L CA 1.868 56.472 54.840 -0.394 0.000 0.745 213 L CB -0.818 41.204 42.059 -0.060 0.000 0.898 213 L HN 0.190 nan 8.230 nan 0.000 0.433 214 D N -1.001 119.343 120.400 -0.093 0.000 2.117 214 D HA -0.266 4.393 4.640 0.032 0.000 0.197 214 D C 2.027 178.296 176.300 -0.051 0.000 0.987 214 D CA 1.129 55.150 54.000 0.035 0.000 0.829 214 D CB -0.066 40.860 40.800 0.209 0.000 0.961 214 D HN 0.261 nan 8.370 nan 0.000 0.460 215 Y N -0.566 119.460 120.300 -0.457 0.000 2.053 215 Y HA -0.227 4.341 4.550 0.030 0.000 0.277 215 Y C 1.765 177.361 175.900 -0.505 0.000 1.159 215 Y CA 2.003 59.654 58.100 -0.748 0.000 1.125 215 Y CB -0.540 37.403 38.460 -0.862 0.000 0.969 215 Y HN 0.096 nan 8.280 nan 0.000 0.492 216 W N -0.005 121.172 121.300 -0.205 0.000 2.678 216 W HA 0.044 4.729 4.660 0.041 0.000 0.256 216 W C 2.310 178.684 176.519 -0.242 0.000 1.280 216 W CA 0.579 57.754 57.345 -0.284 0.000 1.345 216 W CB -0.056 29.160 29.460 -0.406 0.000 1.118 216 W HN -0.110 nan 8.180 nan 0.000 0.629 217 R N -0.003 120.473 120.500 -0.039 0.000 2.236 217 R HA 0.003 4.363 4.340 0.032 0.000 0.208 217 R C 1.083 177.370 176.300 -0.022 0.000 1.036 217 R CA 0.800 56.886 56.100 -0.023 0.000 1.001 217 R CB -0.177 30.106 30.300 -0.029 0.000 0.896 217 R HN 0.195 nan 8.270 nan 0.000 0.464 218 N N -0.670 117.984 118.700 -0.076 0.000 2.177 218 N HA -0.035 4.724 4.740 0.032 0.000 0.218 218 N C -0.862 174.407 175.510 -0.402 0.000 1.182 218 N CA -0.102 52.856 53.050 -0.153 0.000 0.882 218 N CB 0.674 39.111 38.487 -0.084 0.000 1.052 218 N HN 0.087 nan 8.380 nan 0.000 0.519 219 Y N 3.092 123.043 120.300 -0.582 0.000 2.544 219 Y HA -0.015 4.555 4.550 0.033 0.000 0.330 219 Y C 0.563 176.125 175.900 -0.563 0.000 1.136 219 Y CA 0.116 57.708 58.100 -0.846 0.000 1.417 219 Y CB 0.392 38.276 38.460 -0.959 0.000 1.229 219 Y HN -0.075 nan 8.280 nan 0.000 0.532 220 E N 5.700 125.407 120.200 -0.822 0.000 2.373 220 E HA 0.102 4.471 4.350 0.032 0.000 0.263 220 E C 0.691 177.102 176.600 -0.315 0.000 1.073 220 E CA -0.240 55.882 56.400 -0.464 0.000 0.894 220 E CB 0.898 30.318 29.700 -0.467 0.000 1.008 220 E HN 0.799 nan 8.360 nan 0.000 0.420 221 R N 0.189 120.672 120.500 -0.029 0.000 2.189 221 R HA -0.010 4.349 4.340 0.032 0.000 0.218 221 R C 0.965 177.296 176.300 0.051 0.000 1.074 221 R CA 0.907 57.096 56.100 0.148 0.000 0.991 221 R CB -0.069 30.317 30.300 0.144 0.000 0.883 221 R HN 0.562 nan 8.270 nan 0.000 0.457 222 T N -4.520 109.993 114.554 -0.068 0.000 2.907 222 T HA 0.285 4.654 4.350 0.032 0.000 0.290 222 T C 0.815 175.439 174.700 -0.127 0.000 1.066 222 T CA -0.875 61.190 62.100 -0.059 0.000 1.012 222 T CB 1.980 70.824 68.868 -0.040 0.000 1.184 222 T HN -0.246 nan 8.240 nan 0.000 0.522 223 S N -0.318 115.334 115.700 -0.080 0.000 2.368 223 S HA -0.168 4.321 4.470 0.032 0.000 0.225 223 S C 1.979 176.518 174.600 -0.101 0.000 1.030 223 S CA 1.615 59.761 58.200 -0.089 0.000 0.999 223 S CB -0.580 62.596 63.200 -0.040 0.000 0.844 223 S HN 0.804 nan 8.310 nan 0.000 0.459 224 Q N 0.421 120.174 119.800 -0.078 0.000 2.045 224 Q HA -0.174 4.185 4.340 0.032 0.000 0.206 224 Q C 2.080 178.020 176.000 -0.101 0.000 0.991 224 Q CA 1.671 57.431 55.803 -0.072 0.000 0.851 224 Q CB -0.263 28.444 28.738 -0.053 0.000 0.911 224 Q HN 0.511 nan 8.270 nan 0.000 0.418 225 L N -0.228 120.917 121.223 -0.129 0.000 2.109 225 L HA -0.112 4.247 4.340 0.032 0.000 0.207 225 L C 2.676 179.398 176.870 -0.246 0.000 1.086 225 L CA 0.880 55.621 54.840 -0.166 0.000 0.760 225 L CB -0.354 41.605 42.059 -0.167 0.000 0.910 225 L HN 0.165 nan 8.230 nan 0.000 0.437 226 R N 0.038 120.356 120.500 -0.304 0.000 2.148 226 R HA -0.091 4.269 4.340 0.032 0.000 0.223 226 R C 1.735 177.875 176.300 -0.267 0.000 1.088 226 R CA 0.990 56.843 56.100 -0.411 0.000 0.985 226 R CB -0.314 29.693 30.300 -0.488 0.000 0.880 226 R HN 0.327 nan 8.270 nan 0.000 0.451 227 N N 0.551 119.152 118.700 -0.166 0.000 2.520 227 N HA -0.103 4.656 4.740 0.032 0.000 0.185 227 N C 0.364 175.832 175.510 -0.071 0.000 1.068 227 N CA 0.943 53.936 53.050 -0.095 0.000 0.911 227 N CB 0.101 38.550 38.487 -0.064 0.000 0.961 227 N HN 0.084 nan 8.380 nan 0.000 0.446 228 D N -1.148 119.197 120.400 -0.092 0.000 2.349 228 D HA 0.116 4.775 4.640 0.032 0.000 0.214 228 D C 1.087 177.359 176.300 -0.045 0.000 1.063 228 D CA 0.384 54.352 54.000 -0.053 0.000 0.847 228 D CB 0.604 41.371 40.800 -0.054 0.000 0.933 228 D HN 0.207 nan 8.370 nan 0.000 0.513 229 K N -0.991 119.336 120.400 -0.122 0.000 2.722 229 K HA 0.136 4.475 4.320 0.032 0.000 0.239 229 K C -1.055 175.501 176.600 -0.073 0.000 1.658 229 K CA -0.157 56.024 56.287 -0.177 0.000 0.908 229 K CB 1.049 33.244 32.500 -0.510 0.000 2.016 229 K HN -0.001 nan 8.250 nan 0.000 0.370 230 Y N -1.230 118.892 120.300 -0.297 0.000 2.521 230 Y HA 0.492 5.061 4.550 0.031 0.000 0.328 230 Y C -0.672 175.085 175.900 -0.239 0.000 1.151 230 Y CA -1.048 56.933 58.100 -0.197 0.000 1.054 230 Y CB 0.768 39.137 38.460 -0.152 0.000 1.338 230 Y HN 0.068 nan 8.280 nan 0.000 0.453 231 N N 1.319 120.069 118.700 0.083 0.000 2.210 231 N HA 0.080 4.839 4.740 0.032 0.000 0.203 231 N C -1.019 174.636 175.510 0.240 0.000 1.175 231 N CA 0.381 53.456 53.050 0.041 0.000 0.894 231 N CB 0.447 38.944 38.487 0.017 0.000 1.041 231 N HN 0.910 nan 8.380 nan 0.000 0.506 232 N N -1.098 117.796 118.700 0.324 0.000 3.106 232 N HA 0.127 4.886 4.740 0.032 0.000 0.253 232 N C 0.371 176.062 175.510 0.302 0.000 1.506 232 N CA -0.687 52.533 53.050 0.283 0.000 0.876 232 N CB 0.569 39.138 38.487 0.138 0.000 1.452 232 N HN -0.254 nan 8.380 nan 0.000 0.542 233 I N 0.272 120.885 120.570 0.072 0.000 2.226 233 I HA -0.133 4.056 4.170 0.032 0.000 0.245 233 I C 1.504 177.708 176.117 0.145 0.000 1.100 233 I CA 1.728 63.045 61.300 0.028 0.000 1.374 233 I CB -0.547 37.310 38.000 -0.239 0.000 1.057 233 I HN 0.614 nan 8.210 nan 0.000 0.413 234 S N 0.234 115.990 115.700 0.093 0.000 2.368 234 S HA -0.188 4.301 4.470 0.032 0.000 0.225 234 S C 1.843 176.514 174.600 0.119 0.000 1.030 234 S CA 1.536 59.788 58.200 0.087 0.000 0.999 234 S CB -0.441 62.791 63.200 0.052 0.000 0.844 234 S HN 0.564 nan 8.310 nan 0.000 0.459 235 E N -0.051 120.242 120.200 0.155 0.000 2.150 235 E HA -0.159 4.210 4.350 0.032 0.000 0.193 235 E C 1.822 178.550 176.600 0.213 0.000 0.985 235 E CA 1.035 57.545 56.400 0.184 0.000 0.814 235 E CB -0.226 29.592 29.700 0.197 0.000 0.752 235 E HN 0.694 nan 8.360 nan 0.000 0.466 236 Y N 1.724 122.020 120.300 -0.007 0.000 2.200 236 Y HA -0.155 4.415 4.550 0.034 0.000 0.290 236 Y C 2.062 177.988 175.900 0.043 0.000 1.137 236 Y CA 1.501 59.409 58.100 -0.319 0.000 1.163 236 Y CB 0.004 38.135 38.460 -0.548 0.000 0.988 236 Y HN -0.203 nan 8.280 nan 0.000 0.518 237 R N 0.259 120.735 120.500 -0.039 0.000 2.115 237 R HA -0.164 4.196 4.340 0.032 0.000 0.230 237 R C 2.297 178.577 176.300 -0.033 0.000 1.111 237 R CA 1.213 57.250 56.100 -0.106 0.000 0.976 237 R CB -0.449 29.880 30.300 0.047 0.000 0.870 237 R HN 0.468 nan 8.270 nan 0.000 0.445 238 N N 0.067 118.801 118.700 0.057 0.000 2.142 238 N HA -0.196 4.563 4.740 0.032 0.000 0.186 238 N C 1.586 177.195 175.510 0.165 0.000 1.023 238 N CA 1.041 54.168 53.050 0.127 0.000 0.852 238 N CB -0.075 38.488 38.487 0.126 0.000 0.998 238 N HN 0.264 nan 8.380 nan 0.000 0.424 239 W N 2.017 123.286 121.300 -0.052 0.000 2.342 239 W HA -0.104 4.576 4.660 0.034 0.000 0.297 239 W C 1.948 178.384 176.519 -0.139 0.000 1.213 239 W CA 0.859 58.169 57.345 -0.059 0.000 1.251 239 W CB -0.246 29.219 29.460 0.008 0.000 1.136 239 W HN 0.007 nan 8.180 nan 0.000 0.526 240 I N -0.014 120.389 120.570 -0.277 0.000 2.179 240 I HA -0.299 3.890 4.170 0.032 0.000 0.242 240 I C 2.299 178.246 176.117 -0.283 0.000 1.088 240 I CA 1.744 62.789 61.300 -0.424 0.000 1.357 240 I CB -1.957 35.827 38.000 -0.360 0.000 1.051 240 I HN 0.138 nan 8.210 nan 0.000 0.409 241 Y N 2.677 122.849 120.300 -0.214 0.000 2.165 241 Y HA -0.218 4.351 4.550 0.032 0.000 0.286 241 Y C 2.666 178.472 175.900 -0.156 0.000 1.155 241 Y CA 1.678 59.688 58.100 -0.149 0.000 1.164 241 Y CB -0.394 38.012 38.460 -0.091 0.000 0.978 241 Y HN 0.059 nan 8.280 nan 0.000 0.513 242 R N -0.040 120.225 120.500 -0.391 0.000 2.237 242 R HA 0.042 4.401 4.340 0.032 0.000 0.219 242 R C 1.203 177.248 176.300 -0.424 0.000 1.080 242 R CA 0.935 56.781 56.100 -0.422 0.000 0.995 242 R CB -0.444 29.758 30.300 -0.163 0.000 0.875 242 R HN 0.599 nan 8.270 nan 0.000 0.462 243 G N 1.072 109.592 108.800 -0.467 0.000 2.181 243 G HA2 -0.245 3.734 3.960 0.032 0.000 0.152 243 G HA3 -0.245 3.734 3.960 0.032 0.000 0.152 243 G C -0.204 174.382 174.900 -0.525 0.000 1.026 243 G CA -0.259 44.590 45.100 -0.418 0.000 0.699 243 G HN 0.285 nan 8.290 nan 0.000 0.497 244 R N -1.242 118.705 120.500 -0.921 0.000 3.261 244 R HA -0.206 4.153 4.340 0.032 0.000 0.257 244 R C 0.604 176.512 176.300 -0.654 0.000 1.014 244 R CA 1.891 57.122 56.100 -1.449 0.000 0.681 244 R CB -1.670 28.072 30.300 -0.930 0.000 1.155 244 R HN 1.192 nan 8.270 nan 0.000 0.424 245 K N 0.000 120.108 120.400 -0.487 0.000 2.780 245 K HA 0.000 4.339 4.320 0.032 0.000 0.191 245 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 245 K CB 0.000 32.467 32.500 -0.056 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543