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 1sx8_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI ATTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV XXXKSSLKTY 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 0.000 174.550 174.600 -0.083 0.000 1.055 2 S CA 0.000 58.268 58.200 0.113 0.000 1.107 2 S CB 0.000 63.227 63.200 0.046 0.000 0.593 3 L N 1.368 122.380 121.223 -0.351 0.000 2.012 3 L HA 0.117 4.475 4.340 0.030 0.000 0.210 3 L C 2.559 179.228 176.870 -0.335 0.000 1.073 3 L CA 2.318 56.691 54.840 -0.779 0.000 0.748 3 L CB -0.813 40.928 42.059 -0.530 0.000 0.891 3 L HN 0.877 nan 8.230 nan 0.000 0.431 4 R N -0.369 120.017 120.500 -0.191 0.000 2.070 4 R HA -0.177 4.181 4.340 0.030 0.000 0.232 4 R C 2.512 178.640 176.300 -0.286 0.000 1.138 4 R CA 2.012 57.902 56.100 -0.350 0.000 0.936 4 R CB -0.526 29.488 30.300 -0.478 0.000 0.839 4 R HN 0.711 nan 8.270 nan 0.000 0.429 5 S N 0.466 116.059 115.700 -0.179 0.000 2.370 5 S HA -0.168 4.320 4.470 0.030 0.000 0.226 5 S C 1.492 176.032 174.600 -0.100 0.000 1.033 5 S CA 1.655 59.776 58.200 -0.133 0.000 1.011 5 S CB -0.381 62.774 63.200 -0.075 0.000 0.852 5 S HN 0.347 nan 8.310 nan 0.000 0.457 6 D N 1.272 121.628 120.400 -0.074 0.000 2.117 6 D HA 0.014 4.672 4.640 0.030 0.000 0.198 6 D C 1.906 178.169 176.300 -0.062 0.000 0.982 6 D CA 0.824 54.809 54.000 -0.026 0.000 0.828 6 D CB -0.562 40.275 40.800 0.062 0.000 0.967 6 D HN 0.348 nan 8.370 nan 0.000 0.464 7 L N 0.671 121.819 121.223 -0.125 0.000 2.017 7 L HA -0.120 4.238 4.340 0.030 0.000 0.208 7 L C 2.090 178.903 176.870 -0.095 0.000 1.073 7 L CA 1.276 56.047 54.840 -0.114 0.000 0.745 7 L CB -0.698 41.278 42.059 -0.137 0.000 0.894 7 L HN -0.032 nan 8.230 nan 0.000 0.432 8 I N -0.065 120.426 120.570 -0.133 0.000 2.252 8 I HA -0.247 3.941 4.170 0.030 0.000 0.245 8 I C 2.111 178.234 176.117 0.010 0.000 1.102 8 I CA 1.297 62.547 61.300 -0.083 0.000 1.385 8 I CB -0.768 37.150 38.000 -0.137 0.000 1.064 8 I HN 0.351 nan 8.210 nan 0.000 0.414 9 N N 1.184 119.875 118.700 -0.014 0.000 2.104 9 N HA -0.143 4.615 4.740 0.030 0.000 0.190 9 N C 1.859 177.435 175.510 0.110 0.000 1.024 9 N CA 1.723 54.798 53.050 0.041 0.000 0.853 9 N CB -0.577 37.915 38.487 0.009 0.000 1.008 9 N HN 0.535 nan 8.380 nan 0.000 0.424 10 A N 0.655 123.509 122.820 0.057 0.000 1.897 10 A HA 0.040 4.378 4.320 0.030 0.000 0.215 10 A C 2.330 179.949 177.584 0.058 0.000 1.181 10 A CA 0.684 52.751 52.037 0.051 0.000 0.620 10 A CB -0.615 18.392 19.000 0.010 0.000 0.821 10 A HN 0.200 nan 8.150 nan 0.000 0.443 11 L N -2.077 119.175 121.223 0.047 0.000 2.083 11 L HA -0.190 4.168 4.340 0.030 0.000 0.209 11 L C 2.572 179.515 176.870 0.123 0.000 1.083 11 L CA 1.667 56.546 54.840 0.065 0.000 0.752 11 L CB -0.656 41.416 42.059 0.023 0.000 0.899 11 L HN 0.562 nan 8.230 nan 0.000 0.433 12 Y N 1.117 121.433 120.300 0.027 0.000 2.145 12 Y HA -0.337 4.231 4.550 0.030 0.000 0.286 12 Y C 2.377 178.322 175.900 0.076 0.000 1.145 12 Y CA 2.168 60.295 58.100 0.044 0.000 1.148 12 Y CB -0.183 38.289 38.460 0.021 0.000 0.981 12 Y HN 0.253 nan 8.280 nan 0.000 0.507 13 D N -0.522 119.969 120.400 0.152 0.000 2.123 13 D HA -0.179 4.479 4.640 0.030 0.000 0.200 13 D C 2.036 178.391 176.300 0.092 0.000 0.976 13 D CA 1.399 55.461 54.000 0.103 0.000 0.831 13 D CB -0.194 40.688 40.800 0.137 0.000 0.974 13 D HN 0.392 nan 8.370 nan 0.000 0.469 14 E N 0.186 120.468 120.200 0.136 0.000 2.077 14 E HA -0.209 4.159 4.350 0.030 0.000 0.193 14 E C 1.780 178.620 176.600 0.399 0.000 0.989 14 E CA 1.309 57.855 56.400 0.242 0.000 0.800 14 E CB -0.457 29.261 29.700 0.029 0.000 0.746 14 E HN 0.266 nan 8.360 nan 0.000 0.452 15 N N -0.478 118.407 118.700 0.309 0.000 2.104 15 N HA -0.187 4.571 4.740 0.030 0.000 0.190 15 N C 1.699 177.237 175.510 0.047 0.000 1.024 15 N CA 1.505 54.699 53.050 0.240 0.000 0.853 15 N CB -0.031 38.502 38.487 0.077 0.000 1.008 15 N HN 0.134 nan 8.380 nan 0.000 0.424 16 Q N -0.403 119.350 119.800 -0.078 0.000 2.079 16 Q HA -0.085 4.273 4.340 0.030 0.000 0.200 16 Q C 2.217 178.163 176.000 -0.091 0.000 0.974 16 Q CA 2.085 57.817 55.803 -0.118 0.000 0.840 16 Q CB -0.430 28.215 28.738 -0.154 0.000 0.898 16 Q HN 0.680 nan 8.270 nan 0.000 0.430 17 K N -0.242 120.096 120.400 -0.103 0.000 2.314 17 K HA 0.042 4.380 4.320 0.030 0.000 0.198 17 K C 0.308 176.505 176.600 -0.671 0.000 1.045 17 K CA 0.784 56.840 56.287 -0.385 0.000 0.988 17 K CB 0.137 32.336 32.500 -0.502 0.000 0.783 17 K HN 0.191 nan 8.250 nan 0.000 0.484 18 Y N -0.274 120.111 120.300 0.143 0.000 2.536 18 Y HA 0.534 5.101 4.550 0.030 0.000 0.347 18 Y C -1.080 174.892 175.900 0.119 0.000 1.000 18 Y CA -1.922 56.279 58.100 0.168 0.000 1.051 18 Y CB 2.231 40.857 38.460 0.277 0.000 1.259 18 Y HN 0.059 nan 8.280 nan 0.000 0.468 19 D N 1.091 121.634 120.400 0.238 0.000 2.469 19 D HA 0.371 5.029 4.640 0.030 0.000 0.251 19 D C -1.054 175.333 176.300 0.145 0.000 1.173 19 D CA -0.325 53.776 54.000 0.169 0.000 0.882 19 D CB 1.626 42.510 40.800 0.140 0.000 1.129 19 D HN 0.177 nan 8.370 nan 0.000 0.549 20 V N 1.637 121.592 119.914 0.069 0.000 2.599 20 V HA 0.028 4.166 4.120 0.030 0.000 0.300 20 V C 1.453 177.590 176.094 0.071 0.000 1.034 20 V CA 0.050 62.373 62.300 0.040 0.000 1.115 20 V CB 0.543 32.314 31.823 -0.086 0.000 0.934 20 V HN 0.967 nan 8.190 nan 0.000 0.485 21 C N 1.559 120.868 119.300 0.015 0.000 3.785 21 C HA 0.766 5.244 4.460 0.030 0.000 0.312 21 C C 0.670 175.627 174.990 -0.054 0.000 1.566 21 C CA 0.037 59.030 59.018 -0.042 0.000 1.837 21 C CB -0.701 26.991 27.740 -0.081 0.000 2.826 21 C HN 1.201 nan 8.230 nan 0.000 0.667 22 G N 1.101 109.889 108.800 -0.019 0.000 2.356 22 G HA2 0.517 4.495 3.960 0.030 0.000 0.294 22 G HA3 0.517 4.495 3.960 0.030 0.000 0.294 22 G C -1.617 173.302 174.900 0.032 0.000 1.423 22 G CA -0.174 44.930 45.100 0.006 0.000 0.806 22 G HN 0.950 nan 8.290 nan 0.000 0.527 23 I N -1.446 119.170 120.570 0.077 0.000 2.562 23 I HA 0.909 5.097 4.170 0.030 0.000 0.301 23 I C -0.747 175.456 176.117 0.144 0.000 1.003 23 I CA -1.221 60.119 61.300 0.066 0.000 1.127 23 I CB 2.130 40.139 38.000 0.016 0.000 1.304 23 I HN 0.635 nan 8.210 nan 0.000 0.446 24 I N 4.075 124.706 120.570 0.103 0.000 2.785 24 I HA 0.556 4.744 4.170 0.030 0.000 0.302 24 I C -0.008 176.178 176.117 0.114 0.000 1.069 24 I CA -0.311 61.072 61.300 0.138 0.000 1.045 24 I CB 2.280 40.331 38.000 0.085 0.000 1.236 24 I HN 0.963 nan 8.210 nan 0.000 0.429 25 S N 4.819 120.612 115.700 0.155 0.000 2.718 25 S HA 0.628 5.117 4.470 0.030 0.000 0.300 25 S C 0.956 175.600 174.600 0.073 0.000 1.117 25 S CA -0.048 58.218 58.200 0.109 0.000 1.002 25 S CB 1.640 64.941 63.200 0.169 0.000 1.092 25 S HN 0.847 nan 8.310 nan 0.000 0.542 26 A N 0.777 123.628 122.820 0.051 0.000 1.908 26 A HA -0.073 4.265 4.320 0.030 0.000 0.218 26 A C 1.753 179.359 177.584 0.038 0.000 1.181 26 A CA 1.895 53.954 52.037 0.036 0.000 0.627 26 A CB -1.259 17.756 19.000 0.025 0.000 0.818 26 A HN 0.887 nan 8.150 nan 0.000 0.445 27 E N -1.234 118.993 120.200 0.046 0.000 2.472 27 E HA 0.257 4.625 4.350 0.030 0.000 0.200 27 E C 1.263 177.887 176.600 0.040 0.000 1.046 27 E CA 0.804 57.228 56.400 0.040 0.000 0.871 27 E CB -0.359 29.368 29.700 0.045 0.000 0.806 27 E HN 0.863 nan 8.360 nan 0.000 0.533 28 G N 0.561 109.391 108.800 0.050 0.000 2.157 28 G HA2 -0.332 3.646 3.960 0.030 0.000 0.239 28 G HA3 -0.332 3.646 3.960 0.030 0.000 0.239 28 G C 0.183 175.109 174.900 0.044 0.000 0.982 28 G CA 0.094 45.221 45.100 0.044 0.000 0.650 28 G HN 0.250 nan 8.290 nan 0.000 0.527 29 K N 0.495 120.930 120.400 0.060 0.000 2.201 29 K HA 0.690 5.028 4.320 0.030 0.000 0.278 29 K C 0.274 176.886 176.600 0.021 0.000 1.027 29 K CA -0.652 55.631 56.287 -0.007 0.000 0.909 29 K CB 0.416 32.882 32.500 -0.056 0.000 1.062 29 K HN 0.264 nan 8.250 nan 0.000 0.465 30 I N 3.710 124.246 120.570 -0.058 0.000 2.562 30 I HA 0.283 4.471 4.170 0.030 0.000 0.301 30 I C -1.047 175.028 176.117 -0.069 0.000 1.003 30 I CA -1.131 60.200 61.300 0.053 0.000 1.127 30 I CB 1.223 39.266 38.000 0.071 0.000 1.304 30 I HN 0.495 nan 8.210 nan 0.000 0.446 31 Y N 4.309 124.646 120.300 0.063 0.000 2.331 31 Y HA 0.441 5.011 4.550 0.034 0.000 0.334 31 Y C -2.363 173.563 175.900 0.043 0.000 0.960 31 Y CA -2.821 55.319 58.100 0.066 0.000 1.130 31 Y CB 1.018 39.496 38.460 0.030 0.000 1.164 31 Y HN 0.325 nan 8.280 nan 0.000 0.458 32 P HA 0.046 nan 4.420 nan 0.000 0.271 32 P C -0.524 176.809 177.300 0.056 0.000 1.238 32 P CA -0.119 63.026 63.100 0.074 0.000 0.794 32 P CB 0.761 32.511 31.700 0.083 0.000 0.959 33 L N 0.468 121.691 121.223 0.000 0.000 2.334 33 L HA 0.487 4.845 4.340 0.030 0.000 0.277 33 L C 1.293 178.148 176.870 -0.025 0.000 1.075 33 L CA -0.431 54.395 54.840 -0.024 0.000 0.804 33 L CB 0.806 42.835 42.059 -0.050 0.000 1.174 33 L HN 0.466 nan 8.230 nan 0.000 0.438 34 G N 0.443 109.223 108.800 -0.033 0.000 2.543 34 G HA2 0.318 4.296 3.960 0.030 0.000 0.290 34 G HA3 0.318 4.296 3.960 0.030 0.000 0.290 34 G C 0.735 175.610 174.900 -0.042 0.000 1.310 34 G CA 0.103 45.187 45.100 -0.028 0.000 1.025 34 G HN 0.716 nan 8.290 nan 0.000 0.502 35 S N -0.646 115.033 115.700 -0.035 0.000 2.468 35 S HA 0.017 4.505 4.470 0.030 0.000 0.226 35 S C 0.840 175.408 174.600 -0.054 0.000 1.051 35 S CA 0.504 58.681 58.200 -0.039 0.000 0.943 35 S CB -0.320 62.862 63.200 -0.029 0.000 0.810 35 S HN 0.777 nan 8.310 nan 0.000 0.509 36 D N 2.647 123.015 120.400 -0.053 0.000 2.525 36 D HA -0.033 4.625 4.640 0.030 0.000 0.235 36 D C 0.709 176.986 176.300 -0.039 0.000 1.137 36 D CA 0.633 54.601 54.000 -0.054 0.000 0.868 36 D CB 0.474 41.254 40.800 -0.033 0.000 1.180 36 D HN 0.138 nan 8.370 nan 0.000 0.465 37 T N 2.633 117.180 114.554 -0.012 0.000 2.668 37 T HA -0.336 4.032 4.350 0.030 0.000 0.265 37 T C 1.618 176.352 174.700 0.056 0.000 1.041 37 T CA 2.352 64.500 62.100 0.080 0.000 1.160 37 T CB -0.296 68.643 68.868 0.117 0.000 0.857 37 T HN 0.666 nan 8.240 nan 0.000 0.455 38 K N 0.522 120.936 120.400 0.023 0.000 2.147 38 K HA -0.062 4.277 4.320 0.030 0.000 0.205 38 K C 2.190 178.757 176.600 -0.054 0.000 1.049 38 K CA 0.866 57.155 56.287 0.004 0.000 0.936 38 K CB -0.184 32.319 32.500 0.005 0.000 0.722 38 K HN 0.234 nan 8.250 nan 0.000 0.446 39 V N 1.252 121.115 119.914 -0.085 0.000 2.307 39 V HA -0.236 3.902 4.120 0.030 0.000 0.245 39 V C 2.202 178.142 176.094 -0.257 0.000 1.045 39 V CA 1.191 63.408 62.300 -0.137 0.000 1.024 39 V CB -0.351 31.398 31.823 -0.122 0.000 0.651 39 V HN 0.278 nan 8.190 nan 0.000 0.449 40 L N -0.239 120.797 121.223 -0.311 0.000 2.056 40 L HA -0.072 4.286 4.340 0.030 0.000 0.207 40 L C 2.617 179.121 176.870 -0.609 0.000 1.078 40 L CA 1.705 56.163 54.840 -0.637 0.000 0.749 40 L CB -1.423 40.239 42.059 -0.660 0.000 0.901 40 L HN 0.267 nan 8.230 nan 0.000 0.433 41 S N -1.136 114.470 115.700 -0.157 0.000 2.368 41 S HA -0.175 4.313 4.470 0.030 0.000 0.225 41 S C 1.922 176.479 174.600 -0.071 0.000 1.030 41 S CA 1.701 59.905 58.200 0.007 0.000 0.999 41 S CB -0.133 63.130 63.200 0.105 0.000 0.844 41 S HN 0.517 nan 8.310 nan 0.000 0.459 42 T N 2.122 116.608 114.554 -0.114 0.000 2.643 42 T HA -0.065 4.303 4.350 0.030 0.000 0.264 42 T C 1.740 176.340 174.700 -0.166 0.000 1.045 42 T CA 1.331 63.373 62.100 -0.096 0.000 1.155 42 T CB -0.425 68.388 68.868 -0.093 0.000 0.863 42 T HN 0.188 nan 8.240 nan 0.000 0.420 43 I N 0.611 120.985 120.570 -0.327 0.000 2.163 43 I HA -0.112 4.076 4.170 0.030 0.000 0.243 43 I C 1.871 177.740 176.117 -0.413 0.000 1.085 43 I CA 1.263 62.324 61.300 -0.398 0.000 1.347 43 I CB -0.544 37.099 38.000 -0.594 0.000 1.044 43 I HN 0.140 nan 8.210 nan 0.000 0.408 44 F N 0.269 120.039 119.950 -0.299 0.000 2.269 44 F HA -0.152 4.396 4.527 0.034 0.000 0.301 44 F C 2.501 178.176 175.800 -0.207 0.000 1.082 44 F CA 1.091 58.778 58.000 -0.522 0.000 1.360 44 F CB -0.848 37.541 39.000 -1.018 0.000 1.041 44 F HN 0.214 nan 8.300 nan 0.000 0.512 45 E N 0.501 120.744 120.200 0.071 0.000 2.051 45 E HA -0.120 4.248 4.350 0.030 0.000 0.189 45 E C 2.319 179.039 176.600 0.200 0.000 0.979 45 E CA 0.684 57.199 56.400 0.191 0.000 0.803 45 E CB -0.188 29.602 29.700 0.149 0.000 0.761 45 E HN 0.334 nan 8.360 nan 0.000 0.451 46 L N 0.433 121.722 121.223 0.109 0.000 2.191 46 L HA -0.151 4.208 4.340 0.030 0.000 0.212 46 L C 2.487 179.443 176.870 0.142 0.000 1.103 46 L CA 0.625 55.532 54.840 0.113 0.000 0.769 46 L CB -0.436 41.653 42.059 0.050 0.000 0.908 46 L HN 0.166 nan 8.230 nan 0.000 0.438 47 F N 0.748 120.686 119.950 -0.021 0.000 2.134 47 F HA -0.217 4.326 4.527 0.027 0.000 0.299 47 F C 2.609 178.423 175.800 0.024 0.000 1.097 47 F CA 1.711 59.703 58.000 -0.013 0.000 1.264 47 F CB -0.188 38.797 39.000 -0.025 0.000 1.001 47 F HN -0.063 nan 8.300 nan 0.000 0.479 48 S N -0.029 115.745 115.700 0.123 0.000 2.387 48 S HA -0.140 4.348 4.470 0.030 0.000 0.226 48 S C 1.955 176.459 174.600 -0.160 0.000 1.026 48 S CA 0.883 59.089 58.200 0.009 0.000 0.972 48 S CB -0.360 62.942 63.200 0.170 0.000 0.814 48 S HN 0.327 nan 8.310 nan 0.000 0.477 49 R N 1.833 122.292 120.500 -0.069 0.000 2.179 49 R HA -0.168 4.190 4.340 0.030 0.000 0.238 49 R C -0.896 175.333 176.300 -0.118 0.000 1.119 49 R CA 2.477 58.538 56.100 -0.065 0.000 0.915 49 R CB -1.252 29.151 30.300 0.172 0.000 0.870 49 R HN 0.342 nan 8.270 nan 0.000 0.432 50 P HA -0.136 nan 4.420 nan 0.000 0.223 50 P C 1.172 178.393 177.300 -0.131 0.000 1.151 50 P CA 1.261 64.301 63.100 -0.100 0.000 0.787 50 P CB -0.092 31.545 31.700 -0.104 0.000 0.788 51 I N -0.380 120.083 120.570 -0.179 0.000 2.277 51 I HA -0.133 4.055 4.170 0.030 0.000 0.243 51 I C 2.637 178.668 176.117 -0.145 0.000 1.094 51 I CA 1.017 62.220 61.300 -0.162 0.000 1.393 51 I CB -0.904 36.980 38.000 -0.193 0.000 1.078 51 I HN -0.098 nan 8.210 nan 0.000 0.417 52 I N 1.221 121.666 120.570 -0.208 0.000 2.208 52 I HA -0.364 3.824 4.170 0.030 0.000 0.245 52 I C 2.337 178.359 176.117 -0.159 0.000 1.097 52 I CA 1.926 63.082 61.300 -0.240 0.000 1.363 52 I CB -0.412 37.285 38.000 -0.505 0.000 1.051 52 I HN 0.335 nan 8.210 nan 0.000 0.413 53 N N 0.869 119.490 118.700 -0.132 0.000 2.142 53 N HA -0.233 4.526 4.740 0.030 0.000 0.186 53 N C 1.902 177.395 175.510 -0.027 0.000 1.023 53 N CA 1.265 54.283 53.050 -0.053 0.000 0.852 53 N CB -0.059 38.415 38.487 -0.022 0.000 0.998 53 N HN 0.138 nan 8.380 nan 0.000 0.424 54 K N 0.257 120.633 120.400 -0.039 0.000 2.009 54 K HA -0.125 4.213 4.320 0.030 0.000 0.210 54 K C 1.689 178.297 176.600 0.013 0.000 1.049 54 K CA 1.393 57.670 56.287 -0.017 0.000 0.929 54 K CB -0.110 32.370 32.500 -0.032 0.000 0.714 54 K HN 0.184 nan 8.250 nan 0.000 0.440 55 I N 1.373 121.942 120.570 -0.001 0.000 2.252 55 I HA -0.191 3.997 4.170 0.030 0.000 0.245 55 I C 2.631 178.800 176.117 0.087 0.000 1.102 55 I CA 1.373 62.700 61.300 0.045 0.000 1.385 55 I CB -1.676 36.316 38.000 -0.014 0.000 1.064 55 I HN 0.256 nan 8.210 nan 0.000 0.414 56 A N 1.524 124.351 122.820 0.012 0.000 1.884 56 A HA -0.264 4.074 4.320 0.030 0.000 0.219 56 A C 2.274 179.953 177.584 0.158 0.000 1.197 56 A CA 2.307 54.365 52.037 0.035 0.000 0.637 56 A CB -0.894 18.109 19.000 0.005 0.000 0.827 56 A HN 0.672 nan 8.150 nan 0.000 0.450 57 E N -0.534 119.724 120.200 0.097 0.000 2.427 57 E HA -0.056 4.312 4.350 0.030 0.000 0.196 57 E C 1.789 178.445 176.600 0.092 0.000 1.028 57 E CA 1.153 57.605 56.400 0.086 0.000 0.864 57 E CB -0.304 29.418 29.700 0.038 0.000 0.813 57 E HN 0.513 nan 8.360 nan 0.000 0.514 58 K N 1.142 121.613 120.400 0.118 0.000 2.288 58 K HA -0.063 4.275 4.320 0.030 0.000 0.201 58 K C 1.477 178.075 176.600 -0.004 0.000 1.048 58 K CA 1.280 57.606 56.287 0.064 0.000 0.956 58 K CB -0.887 31.658 32.500 0.075 0.000 0.746 58 K HN 0.430 nan 8.250 nan 0.000 0.461 59 H N -1.334 117.800 119.070 0.107 0.000 2.594 59 H HA 0.245 4.820 4.556 0.031 0.000 0.279 59 H C 1.190 176.645 175.328 0.212 0.000 1.042 59 H CA 0.259 56.419 56.048 0.188 0.000 1.177 59 H CB 0.781 30.707 29.762 0.274 0.000 1.524 59 H HN 0.574 nan 8.280 nan 0.000 0.537 60 G N 1.087 110.001 108.800 0.190 0.000 2.155 60 G HA2 -0.304 3.674 3.960 0.030 0.000 0.257 60 G HA3 -0.304 3.674 3.960 0.030 0.000 0.257 60 G C -0.444 174.452 174.900 -0.008 0.000 0.983 60 G CA 0.084 45.212 45.100 0.047 0.000 0.676 60 G HN 0.304 nan 8.290 nan 0.000 0.528 61 Y N -0.629 119.649 120.300 -0.036 0.000 2.310 61 Y HA 0.645 5.213 4.550 0.031 0.000 0.326 61 Y C 1.211 177.011 175.900 -0.167 0.000 1.151 61 Y CA -0.325 57.706 58.100 -0.113 0.000 1.195 61 Y CB 0.710 39.127 38.460 -0.072 0.000 1.210 61 Y HN 0.502 nan 8.280 nan 0.000 0.483 62 I N 1.968 122.418 120.570 -0.201 0.000 2.764 62 I HA 0.574 4.762 4.170 0.030 0.000 0.294 62 I C -0.269 175.813 176.117 -0.060 0.000 1.045 62 I CA -0.861 60.323 61.300 -0.194 0.000 1.340 62 I CB 0.593 38.348 38.000 -0.409 0.000 1.436 62 I HN 0.436 nan 8.210 nan 0.000 0.567 63 V N 4.631 124.568 119.914 0.038 0.000 2.409 63 V HA 0.563 4.701 4.120 0.030 0.000 0.291 63 V C -0.168 176.034 176.094 0.179 0.000 1.020 63 V CA -0.605 61.775 62.300 0.133 0.000 0.848 63 V CB 1.098 33.005 31.823 0.139 0.000 0.990 63 V HN 0.987 nan 8.190 nan 0.000 0.430 64 E N 3.919 124.259 120.200 0.233 0.000 2.199 64 E HA 0.499 4.867 4.350 0.030 0.000 0.265 64 E C -0.687 176.010 176.600 0.162 0.000 0.882 64 E CA -0.546 55.983 56.400 0.215 0.000 0.759 64 E CB 1.650 31.536 29.700 0.309 0.000 1.148 64 E HN 0.753 nan 8.360 nan 0.000 0.412 65 E N 3.574 123.821 120.200 0.078 0.000 2.254 65 E HA 0.333 4.701 4.350 0.030 0.000 0.261 65 E C -2.305 174.281 176.600 -0.023 0.000 1.051 65 E CA -2.256 54.109 56.400 -0.058 0.000 0.902 65 E CB 0.988 30.619 29.700 -0.115 0.000 1.168 65 E HN 0.402 nan 8.360 nan 0.000 0.423 66 P HA 0.033 nan 4.420 nan 0.000 0.267 66 P C -0.053 177.219 177.300 -0.047 0.000 1.205 66 P CA 0.344 63.433 63.100 -0.019 0.000 0.765 66 P CB 0.501 32.203 31.700 0.003 0.000 0.828 67 K N 0.411 120.778 120.400 -0.055 0.000 2.418 67 K HA 0.259 4.597 4.320 0.030 0.000 0.195 67 K C 1.152 177.682 176.600 -0.116 0.000 1.035 67 K CA 1.489 57.736 56.287 -0.067 0.000 1.003 67 K CB -0.837 31.631 32.500 -0.053 0.000 0.793 67 K HN 0.687 nan 8.250 nan 0.000 0.494 68 Q N 0.258 119.939 119.800 -0.198 0.000 2.387 68 Q HA 0.652 5.010 4.340 0.030 0.000 0.273 68 Q C -0.396 175.458 176.000 -0.244 0.000 1.089 68 Q CA -0.918 54.706 55.803 -0.299 0.000 0.824 68 Q CB 0.888 29.290 28.738 -0.561 0.000 1.367 68 Q HN 0.593 nan 8.270 nan 0.000 0.443 69 Q N 1.436 121.157 119.800 -0.133 0.000 2.443 69 Q HA 0.323 4.681 4.340 0.030 0.000 0.232 69 Q C -0.262 175.813 176.000 0.124 0.000 1.026 69 Q CA 0.797 56.595 55.803 -0.009 0.000 0.924 69 Q CB 0.622 29.362 28.738 0.004 0.000 1.256 69 Q HN 0.893 nan 8.270 nan 0.000 0.519 70 N N 0.423 119.218 118.700 0.159 0.000 2.725 70 N HA -0.197 4.561 4.740 0.030 0.000 0.249 70 N C -1.483 174.232 175.510 0.342 0.000 1.103 70 N CA 0.799 53.978 53.050 0.215 0.000 0.707 70 N CB -1.737 36.860 38.487 0.182 0.000 1.043 70 N HN 0.490 nan 8.380 nan 0.000 0.553 71 H N -0.587 118.529 119.070 0.077 0.000 2.547 71 H HA 0.402 4.973 4.556 0.025 0.000 0.342 71 H C -0.567 174.830 175.328 0.114 0.000 1.048 71 H CA -0.651 55.456 56.048 0.098 0.000 1.204 71 H CB 0.666 30.459 29.762 0.051 0.000 1.493 71 H HN 0.242 nan 8.280 nan 0.000 0.511 72 Y N 6.008 126.312 120.300 0.006 0.000 2.309 72 Y HA 0.406 4.970 4.550 0.023 0.000 0.327 72 Y C -2.702 173.123 175.900 -0.126 0.000 1.172 72 Y CA -1.762 56.287 58.100 -0.085 0.000 1.280 72 Y CB 1.106 39.419 38.460 -0.245 0.000 1.234 72 Y HN 0.471 nan 8.280 nan 0.000 0.512 73 P HA 0.206 nan 4.420 nan 0.000 0.288 73 P C -0.692 176.405 177.300 -0.339 0.000 1.300 73 P CA -0.371 62.237 63.100 -0.821 0.000 0.910 73 P CB 1.919 32.841 31.700 -1.296 0.000 1.256 74 D N -0.176 120.061 120.400 -0.272 0.000 2.133 74 D HA -0.086 4.572 4.640 0.030 0.000 0.195 74 D C 0.154 175.978 176.300 -0.794 0.000 0.997 74 D CA 2.002 55.681 54.000 -0.534 0.000 0.840 74 D CB -0.283 40.236 40.800 -0.469 0.000 0.947 74 D HN 0.394 nan 8.370 nan 0.000 0.452 75 F N -0.591 119.321 119.950 -0.064 0.000 2.573 75 F HA 0.291 4.838 4.527 0.033 0.000 0.316 75 F C -0.174 175.602 175.800 -0.039 0.000 1.148 75 F CA -0.916 57.071 58.000 -0.021 0.000 0.940 75 F CB 1.976 40.979 39.000 0.005 0.000 1.214 75 F HN -0.504 nan 8.300 nan 0.000 0.448 76 T N 4.897 119.572 114.554 0.201 0.000 2.743 76 T HA 0.624 4.992 4.350 0.030 0.000 0.292 76 T C -0.601 174.227 174.700 0.214 0.000 0.972 76 T CA -0.387 61.834 62.100 0.203 0.000 0.967 76 T CB 0.506 69.517 68.868 0.239 0.000 0.926 76 T HN 0.178 nan 8.240 nan 0.000 0.459 77 L N 4.858 126.166 121.223 0.141 0.000 2.329 77 L HA 0.723 5.081 4.340 0.030 0.000 0.279 77 L C -0.746 176.297 176.870 0.287 0.000 1.014 77 L CA -0.819 54.114 54.840 0.156 0.000 0.814 77 L CB 1.016 43.055 42.059 -0.034 0.000 1.257 77 L HN 0.721 nan 8.230 nan 0.000 0.424 78 Y N -0.285 120.090 120.300 0.124 0.000 2.521 78 Y HA 0.512 5.079 4.550 0.029 0.000 0.326 78 Y C -1.252 174.600 175.900 -0.080 0.000 1.176 78 Y CA -1.638 56.487 58.100 0.042 0.000 1.079 78 Y CB 0.865 39.215 38.460 -0.183 0.000 1.341 78 Y HN 0.414 nan 8.280 nan 0.000 0.456 79 K N 4.491 124.720 120.400 -0.285 0.000 2.276 79 K HA 0.269 4.607 4.320 0.030 0.000 0.283 79 K C -2.129 174.380 176.600 -0.152 0.000 1.044 79 K CA -1.594 54.461 56.287 -0.387 0.000 0.944 79 K CB 1.118 33.335 32.500 -0.473 0.000 1.012 79 K HN 0.424 nan 8.250 nan 0.000 0.472 80 P HA -0.168 nan 4.420 nan 0.000 0.218 80 P C 0.589 177.879 177.300 -0.016 0.000 1.146 80 P CA 1.207 64.297 63.100 -0.016 0.000 0.813 80 P CB 0.293 31.962 31.700 -0.052 0.000 0.778 81 S N -0.157 115.500 115.700 -0.072 0.000 2.400 81 S HA -0.167 4.321 4.470 0.030 0.000 0.232 81 S C 0.944 175.514 174.600 -0.050 0.000 1.025 81 S CA 1.149 59.311 58.200 -0.063 0.000 0.993 81 S CB -0.744 62.403 63.200 -0.088 0.000 0.808 81 S HN 0.466 nan 8.310 nan 0.000 0.478 82 E N 0.403 120.572 120.200 -0.052 0.000 3.132 82 E HA 0.199 4.567 4.350 0.030 0.000 0.241 82 E C -2.757 173.812 176.600 -0.052 0.000 1.196 82 E CA -1.744 54.627 56.400 -0.049 0.000 0.869 82 E CB 1.147 30.814 29.700 -0.056 0.000 1.387 82 E HN 0.140 nan 8.360 nan 0.000 0.393 83 P HA -0.106 nan 4.420 nan 0.000 0.231 83 P C 0.068 177.209 177.300 -0.265 0.000 1.158 83 P CA 0.660 63.656 63.100 -0.174 0.000 0.763 83 P CB 0.032 31.653 31.700 -0.132 0.000 0.805 84 N N -0.473 118.121 118.700 -0.177 0.000 2.187 84 N HA 0.114 4.872 4.740 0.030 0.000 0.212 84 N C 0.553 175.963 175.510 -0.168 0.000 1.152 84 N CA -0.113 52.831 53.050 -0.176 0.000 0.872 84 N CB 0.306 38.734 38.487 -0.098 0.000 1.025 84 N HN 0.068 nan 8.380 nan 0.000 0.514 85 K N 1.054 121.358 120.400 -0.160 0.000 2.861 85 K HA 0.203 4.541 4.320 0.030 0.000 0.210 85 K C -0.444 176.070 176.600 -0.143 0.000 1.112 85 K CA -0.149 56.068 56.287 -0.117 0.000 1.076 85 K CB 0.597 33.071 32.500 -0.044 0.000 0.853 85 K HN 0.012 nan 8.250 nan 0.000 0.463 86 K N 0.888 121.103 120.400 -0.309 0.000 2.440 86 K HA 0.159 4.497 4.320 0.030 0.000 0.270 86 K C -0.023 176.445 176.600 -0.220 0.000 0.980 86 K CA 0.449 56.505 56.287 -0.386 0.000 0.953 86 K CB 0.647 32.550 32.500 -0.995 0.000 0.925 86 K HN 0.099 nan 8.250 nan 0.000 0.497 87 I N 1.362 121.847 120.570 -0.142 0.000 2.498 87 I HA 0.291 4.479 4.170 0.030 0.000 0.290 87 I C -0.501 175.504 176.117 -0.187 0.000 1.032 87 I CA -0.827 60.277 61.300 -0.326 0.000 1.073 87 I CB 2.035 39.630 38.000 -0.673 0.000 1.251 87 I HN 0.583 nan 8.210 nan 0.000 0.426 88 A N 7.709 130.326 122.820 -0.338 0.000 2.305 88 A HA 0.887 5.225 4.320 0.030 0.000 0.322 88 A C -0.649 176.810 177.584 -0.209 0.000 1.187 88 A CA -0.425 51.404 52.037 -0.347 0.000 0.825 88 A CB 0.714 19.353 19.000 -0.602 0.000 1.164 88 A HN 0.680 nan 8.150 nan 0.000 0.498 89 I N 1.920 122.450 120.570 -0.067 0.000 2.478 89 I HA 0.323 4.511 4.170 0.030 0.000 0.287 89 I C -1.271 174.947 176.117 0.169 0.000 1.042 89 I CA -0.524 60.856 61.300 0.134 0.000 1.067 89 I CB 2.258 40.381 38.000 0.205 0.000 1.233 89 I HN 0.559 nan 8.210 nan 0.000 0.431 90 D N 5.484 126.009 120.400 0.208 0.000 2.350 90 D HA 0.566 5.224 4.640 0.030 0.000 0.238 90 D C -0.841 175.603 176.300 0.241 0.000 0.989 90 D CA -0.314 53.821 54.000 0.224 0.000 0.921 90 D CB 2.239 43.212 40.800 0.287 0.000 1.297 90 D HN 0.118 nan 8.370 nan 0.000 0.490 91 I N 1.484 122.209 120.570 0.257 0.000 2.354 91 I HA 0.630 4.818 4.170 0.030 0.000 0.292 91 I C -0.076 176.172 176.117 0.218 0.000 0.989 91 I CA -0.866 60.587 61.300 0.254 0.000 1.188 91 I CB 0.482 38.682 38.000 0.334 0.000 1.342 91 I HN 0.333 nan 8.210 nan 0.000 0.457 92 A N 4.779 127.695 122.820 0.160 0.000 2.393 92 A HA 0.874 5.212 4.320 0.030 0.000 0.306 92 A C -0.462 177.335 177.584 0.355 0.000 1.050 92 A CA -0.428 51.742 52.037 0.222 0.000 0.724 92 A CB 1.565 20.656 19.000 0.152 0.000 1.248 92 A HN 0.648 nan 8.150 nan 0.000 0.424 93 T N 1.008 115.862 114.554 0.501 0.000 2.893 93 T HA 0.771 5.139 4.350 0.030 0.000 0.293 93 T C -0.431 174.479 174.700 0.349 0.000 1.027 93 T CA -0.324 62.092 62.100 0.526 0.000 0.988 93 T CB 1.814 70.993 68.868 0.518 0.000 1.043 93 T HN 0.943 nan 8.240 nan 0.000 0.461 94 T N 1.261 115.904 114.554 0.148 0.000 2.787 94 T HA 0.726 5.095 4.350 0.030 0.000 0.297 94 T C -1.801 172.738 174.700 -0.269 0.000 1.221 94 T CA -0.655 61.371 62.100 -0.123 0.000 1.006 94 T CB 1.091 69.609 68.868 -0.582 0.000 1.328 94 T HN 0.588 nan 8.240 nan 0.000 0.509 95 Y N -0.580 119.421 120.300 -0.498 0.000 2.753 95 Y HA 0.892 5.458 4.550 0.027 0.000 0.324 95 Y C -0.389 175.272 175.900 -0.398 0.000 1.147 95 Y CA -0.882 56.764 58.100 -0.757 0.000 1.173 95 Y CB 1.394 39.437 38.460 -0.696 0.000 1.361 95 Y HN 0.594 nan 8.280 nan 0.000 0.545 96 T N 0.782 115.221 114.554 -0.191 0.000 2.916 96 T HA 0.286 4.654 4.350 0.030 0.000 0.305 96 T C -0.141 174.600 174.700 0.068 0.000 1.119 96 T CA -0.707 61.289 62.100 -0.174 0.000 1.008 96 T CB 1.175 69.975 68.868 -0.114 0.000 1.129 96 T HN 0.769 nan 8.240 nan 0.000 0.480 97 N N 1.461 120.171 118.700 0.017 0.000 2.368 97 N HA 0.145 4.903 4.740 0.030 0.000 0.176 97 N C 0.303 175.852 175.510 0.065 0.000 1.021 97 N CA 0.512 53.626 53.050 0.107 0.000 0.888 97 N CB 0.325 38.860 38.487 0.079 0.000 0.995 97 N HN 0.711 nan 8.380 nan 0.000 0.437 98 K N 1.058 121.474 120.400 0.027 0.000 2.507 98 K HA 0.588 4.926 4.320 0.030 0.000 0.252 98 K C -0.305 176.306 176.600 0.018 0.000 0.943 98 K CA -0.300 56.003 56.287 0.026 0.000 0.808 98 K CB -0.270 32.243 32.500 0.023 0.000 1.142 98 K HN 0.240 nan 8.250 nan 0.000 0.426 99 E N 0.317 120.533 120.200 0.025 0.000 2.653 99 E HA 0.301 4.669 4.350 0.030 0.000 0.264 99 E C 1.121 177.737 176.600 0.028 0.000 0.949 99 E CA 1.401 57.814 56.400 0.021 0.000 0.953 99 E CB -1.389 28.324 29.700 0.022 0.000 0.925 99 E HN 2.472 nan 8.360 nan 0.000 0.475 100 N N 0.005 118.726 118.700 0.036 0.000 2.828 100 N HA -0.232 4.526 4.740 0.030 0.000 0.248 100 N C 0.536 176.132 175.510 0.142 0.000 1.044 100 N CA 2.027 55.127 53.050 0.084 0.000 0.851 100 N CB -2.258 36.264 38.487 0.059 0.000 1.136 100 N HN 1.307 nan 8.380 nan 0.000 0.572 101 E N -0.453 119.793 120.200 0.076 0.000 2.369 101 E HA 0.416 4.784 4.350 0.030 0.000 0.255 101 E C -0.261 176.328 176.600 -0.018 0.000 1.172 101 E CA -0.674 55.760 56.400 0.057 0.000 0.932 101 E CB 0.790 30.485 29.700 -0.008 0.000 1.040 101 E HN 0.528 nan 8.360 nan 0.000 0.454 102 K N 0.802 121.090 120.400 -0.187 0.000 2.355 102 K HA 0.253 4.591 4.320 0.030 0.000 0.270 102 K C 0.152 176.561 176.600 -0.319 0.000 1.003 102 K CA 0.049 56.084 56.287 -0.421 0.000 0.957 102 K CB 0.304 32.359 32.500 -0.742 0.000 0.939 102 K HN 0.465 nan 8.250 nan 0.000 0.482 103 I N -2.717 117.710 120.570 -0.239 0.000 3.074 103 I HA 0.773 4.961 4.170 0.030 0.000 0.310 103 I C -0.876 175.233 176.117 -0.013 0.000 1.153 103 I CA -1.156 60.028 61.300 -0.192 0.000 0.993 103 I CB 2.120 39.925 38.000 -0.326 0.000 1.237 103 I HN 0.459 nan 8.210 nan 0.000 0.443 104 K N 2.250 122.562 120.400 -0.147 0.000 2.532 104 K HA 0.829 5.167 4.320 0.030 0.000 0.265 104 K C -2.030 174.381 176.600 -0.315 0.000 0.948 104 K CA -0.487 55.828 56.287 0.046 0.000 0.842 104 K CB 1.785 34.421 32.500 0.227 0.000 1.392 104 K HN 0.579 nan 8.250 nan 0.000 0.436 105 F N -0.051 119.990 119.950 0.152 0.000 2.631 105 F HA 0.674 5.213 4.527 0.021 0.000 0.328 105 F C 1.019 176.895 175.800 0.128 0.000 1.067 105 F CA -0.760 57.311 58.000 0.118 0.000 0.969 105 F CB 2.740 41.812 39.000 0.119 0.000 1.332 105 F HN 0.531 nan 8.300 nan 0.000 0.490 106 T N -0.081 114.664 114.554 0.319 0.000 2.749 106 T HA 0.533 4.901 4.350 0.030 0.000 0.287 106 T C -0.266 174.558 174.700 0.206 0.000 0.970 106 T CA -0.586 61.636 62.100 0.203 0.000 0.980 106 T CB 0.439 69.398 68.868 0.152 0.000 0.924 106 T HN 0.553 nan 8.240 nan 0.000 0.456 107 L N 3.194 124.499 121.223 0.136 0.000 2.978 107 L HA 0.497 4.855 4.340 0.030 0.000 0.239 107 L C 1.250 178.162 176.870 0.070 0.000 1.293 107 L CA -0.397 54.515 54.840 0.121 0.000 1.085 107 L CB -0.856 41.261 42.059 0.096 0.000 1.432 107 L HN 1.231 nan 8.230 nan 0.000 0.512 108 G N -0.517 108.323 108.800 0.067 0.000 2.712 108 G HA2 -0.083 3.895 3.960 0.030 0.000 0.686 108 G HA3 -0.083 3.895 3.960 0.030 0.000 0.686 108 G C 0.060 174.886 174.900 -0.124 0.000 1.321 108 G CA -0.696 44.416 45.100 0.020 0.000 0.813 108 G HN 0.424 nan 8.290 nan 0.000 0.599 109 G N -0.624 108.056 108.800 -0.199 0.000 2.491 109 G HA2 0.563 4.541 3.960 0.030 0.000 0.242 109 G HA3 0.563 4.541 3.960 0.030 0.000 0.242 109 G C 0.604 175.217 174.900 -0.479 0.000 1.266 109 G CA 0.617 45.513 45.100 -0.339 0.000 0.844 109 G HN 1.849 nan 8.290 nan 0.000 0.571 110 Y N -1.101 118.967 120.300 -0.386 0.000 2.467 110 Y HA 0.313 4.882 4.550 0.031 0.000 0.250 110 Y C 1.634 177.358 175.900 -0.293 0.000 1.155 110 Y CA 0.185 58.061 58.100 -0.373 0.000 1.249 110 Y CB 0.090 38.441 38.460 -0.182 0.000 1.146 110 Y HN 0.453 nan 8.280 nan 0.000 0.524 111 T N -2.880 111.364 114.554 -0.517 0.000 3.145 111 T HA 0.329 4.697 4.350 0.030 0.000 0.281 111 T C 0.745 175.254 174.700 -0.318 0.000 1.003 111 T CA 0.291 62.176 62.100 -0.358 0.000 0.901 111 T CB -0.341 68.324 68.868 -0.338 0.000 1.112 111 T HN 0.346 nan 8.240 nan 0.000 0.535 112 S N 1.784 117.227 115.700 -0.428 0.000 3.464 112 S HA 0.307 4.795 4.470 0.030 0.000 0.176 112 S C 1.427 175.820 174.600 -0.344 0.000 0.824 112 S CA 0.071 58.084 58.200 -0.312 0.000 1.290 112 S CB -1.125 61.938 63.200 -0.230 0.000 0.644 112 S HN 0.349 nan 8.310 nan 0.000 0.659 113 F N 1.979 121.810 119.950 -0.198 0.000 2.225 113 F HA -0.036 4.505 4.527 0.023 0.000 0.302 113 F C 2.172 177.670 175.800 -0.505 0.000 1.068 113 F CA 0.972 58.840 58.000 -0.220 0.000 1.327 113 F CB -0.867 38.088 39.000 -0.075 0.000 1.043 113 F HN 0.384 nan 8.300 nan 0.000 0.506 114 I N 0.458 120.460 120.570 -0.947 0.000 2.493 114 I HA -0.176 4.012 4.170 0.030 0.000 0.254 114 I C 2.153 177.973 176.117 -0.495 0.000 1.160 114 I CA 1.469 62.253 61.300 -0.859 0.000 1.445 114 I CB -0.201 37.330 38.000 -0.782 0.000 1.086 114 I HN 0.193 nan 8.210 nan 0.000 0.433 115 R N 0.300 120.598 120.500 -0.337 0.000 2.279 115 R HA 0.159 4.517 4.340 0.030 0.000 0.195 115 R C 0.181 176.416 176.300 -0.108 0.000 0.905 115 R CA -0.012 55.981 56.100 -0.178 0.000 1.044 115 R CB 0.142 30.364 30.300 -0.129 0.000 1.056 115 R HN 0.259 nan 8.270 nan 0.000 0.535 116 N N 0.917 119.556 118.700 -0.102 0.000 2.623 116 N HA 0.015 4.773 4.740 0.030 0.000 0.256 116 N C -0.108 175.435 175.510 0.055 0.000 1.045 116 N CA -0.141 52.899 53.050 -0.018 0.000 0.863 116 N CB 0.929 39.404 38.487 -0.021 0.000 1.182 116 N HN -0.146 nan 8.380 nan 0.000 0.523 117 N N 1.721 120.481 118.700 0.100 0.000 2.228 117 N HA -0.254 4.504 4.740 0.030 0.000 0.199 117 N C 0.791 176.453 175.510 0.253 0.000 0.985 117 N CA 2.710 55.891 53.050 0.218 0.000 0.909 117 N CB 0.167 38.772 38.487 0.197 0.000 1.020 117 N HN 0.700 nan 8.380 nan 0.000 0.472 118 T N -4.702 109.953 114.554 0.168 0.000 3.231 118 T HA 0.194 4.562 4.350 0.030 0.000 0.292 118 T C 0.082 174.850 174.700 0.113 0.000 1.001 118 T CA -0.616 61.576 62.100 0.154 0.000 0.920 118 T CB 0.077 69.010 68.868 0.109 0.000 1.140 118 T HN 0.016 nan 8.240 nan 0.000 0.525 119 K N 1.988 122.453 120.400 0.108 0.000 2.262 119 K HA 0.281 4.620 4.320 0.030 0.000 0.282 119 K C -0.415 176.212 176.600 0.046 0.000 1.066 119 K CA -0.117 56.200 56.287 0.049 0.000 0.901 119 K CB 0.047 32.553 32.500 0.011 0.000 1.089 119 K HN 0.319 nan 8.250 nan 0.000 0.476 120 N N 1.813 120.430 118.700 -0.139 0.000 2.776 120 N HA -0.233 4.525 4.740 0.030 0.000 0.249 120 N C -0.938 174.379 175.510 -0.323 0.000 1.111 120 N CA 0.850 53.650 53.050 -0.417 0.000 0.711 120 N CB -1.120 37.315 38.487 -0.087 0.000 1.065 120 N HN 0.588 nan 8.380 nan 0.000 0.556 121 I N -1.487 118.977 120.570 -0.176 0.000 2.730 121 I HA 0.342 4.530 4.170 0.030 0.000 0.298 121 I C 1.109 177.303 176.117 0.127 0.000 1.089 121 I CA -0.962 60.338 61.300 -0.001 0.000 1.041 121 I CB 1.563 39.577 38.000 0.024 0.000 1.235 121 I HN -0.184 nan 8.210 nan 0.000 0.423 122 V N 5.757 125.797 119.914 0.211 0.000 2.407 122 V HA -0.143 3.996 4.120 0.030 0.000 0.248 122 V C 0.059 176.200 176.094 0.078 0.000 1.055 122 V CA 1.561 63.983 62.300 0.204 0.000 1.049 122 V CB -0.877 31.100 31.823 0.258 0.000 0.662 122 V HN 0.618 nan 8.190 nan 0.000 0.455 123 Y N -2.019 118.398 120.300 0.195 0.000 2.576 123 Y HA 0.495 5.062 4.550 0.028 0.000 0.346 123 Y C -2.475 173.545 175.900 0.199 0.000 1.018 123 Y CA -2.883 55.267 58.100 0.083 0.000 1.050 123 Y CB 1.521 39.878 38.460 -0.172 0.000 1.280 123 Y HN -0.096 nan 8.280 nan 0.000 0.474 124 P HA -0.059 nan 4.420 nan 0.000 0.265 124 P C 0.445 177.983 177.300 0.396 0.000 1.187 124 P CA 0.343 63.611 63.100 0.279 0.000 0.766 124 P CB 0.435 32.243 31.700 0.180 0.000 0.820 125 F N 3.644 123.782 119.950 0.314 0.000 2.120 125 F HA -0.263 4.281 4.527 0.028 0.000 0.300 125 F C 1.729 177.758 175.800 0.381 0.000 1.095 125 F CA 2.318 60.556 58.000 0.396 0.000 1.249 125 F CB -0.399 38.789 39.000 0.313 0.000 0.995 125 F HN 0.349 nan 8.300 nan 0.000 0.480 126 D N -0.416 120.142 120.400 0.264 0.000 2.378 126 D HA -0.177 4.482 4.640 0.030 0.000 0.227 126 D C 1.390 177.686 176.300 -0.007 0.000 1.012 126 D CA 0.763 54.828 54.000 0.109 0.000 0.905 126 D CB -0.949 39.946 40.800 0.158 0.000 0.895 126 D HN 0.501 nan 8.370 nan 0.000 0.532 127 Q N -0.967 118.801 119.800 -0.053 0.000 2.403 127 Q HA 0.057 4.415 4.340 0.030 0.000 0.203 127 Q C -0.368 175.372 176.000 -0.433 0.000 0.932 127 Q CA 0.114 55.767 55.803 -0.249 0.000 0.945 127 Q CB 0.117 28.648 28.738 -0.345 0.000 1.045 127 Q HN 0.381 nan 8.270 nan 0.000 0.511 128 Y N 0.100 120.235 120.300 -0.275 0.000 2.323 128 Y HA 0.118 4.688 4.550 0.033 0.000 0.331 128 Y C 0.975 176.671 175.900 -0.339 0.000 1.092 128 Y CA -0.879 56.990 58.100 -0.383 0.000 1.150 128 Y CB 0.731 38.837 38.460 -0.590 0.000 1.200 128 Y HN -0.003 nan 8.280 nan 0.000 0.472 129 I N -0.397 120.086 120.570 -0.145 0.000 4.070 129 I HA 0.525 4.713 4.170 0.030 0.000 0.328 129 I C 0.614 176.681 176.117 -0.083 0.000 1.298 129 I CA -0.364 60.887 61.300 -0.082 0.000 1.173 129 I CB -0.257 37.716 38.000 -0.044 0.000 1.051 129 I HN 0.375 nan 8.210 nan 0.000 0.409 130 A N 0.212 122.877 122.820 -0.259 0.000 2.549 130 A HA 0.771 5.109 4.320 0.030 0.000 0.297 130 A C -1.291 175.947 177.584 -0.575 0.000 1.061 130 A CA -0.422 51.451 52.037 -0.273 0.000 0.690 130 A CB 1.003 19.803 19.000 -0.333 0.000 1.287 130 A HN 0.288 nan 8.150 nan 0.000 0.402 131 H N 1.358 120.422 119.070 -0.010 0.000 3.078 131 H HA 0.301 4.874 4.556 0.029 0.000 0.319 131 H C -1.521 173.962 175.328 0.258 0.000 0.995 131 H CA -0.282 55.814 56.048 0.081 0.000 1.417 131 H CB 0.842 30.770 29.762 0.277 0.000 1.598 131 H HN 0.682 nan 8.280 nan 0.000 0.515 132 W N 3.021 124.417 121.300 0.159 0.000 2.578 132 W HA 0.426 5.101 4.660 0.026 0.000 0.346 132 W C -0.101 176.482 176.519 0.108 0.000 1.075 132 W CA -0.918 56.485 57.345 0.097 0.000 1.233 132 W CB 1.135 30.611 29.460 0.027 0.000 1.358 132 W HN 0.323 nan 8.180 nan 0.000 0.574 133 I N 3.859 124.625 120.570 0.327 0.000 2.382 133 I HA 0.287 4.475 4.170 0.030 0.000 0.286 133 I C -0.246 175.899 176.117 0.046 0.000 1.002 133 I CA -1.270 60.136 61.300 0.177 0.000 1.135 133 I CB 0.940 39.018 38.000 0.130 0.000 1.288 133 I HN 0.195 nan 8.210 nan 0.000 0.448 134 I N 5.477 126.033 120.570 -0.024 0.000 2.301 134 I HA 0.316 4.504 4.170 0.030 0.000 0.292 134 I C 0.895 176.695 176.117 -0.528 0.000 1.046 134 I CA -0.046 61.108 61.300 -0.243 0.000 1.282 134 I CB 1.203 39.141 38.000 -0.102 0.000 1.409 134 I HN 0.647 nan 8.210 nan 0.000 0.484 135 G N 5.994 114.042 108.800 -1.253 0.000 2.335 135 G HA2 0.491 4.469 3.960 0.030 0.000 0.316 135 G HA3 0.491 4.469 3.960 0.030 0.000 0.316 135 G C -1.241 172.962 174.900 -1.163 0.000 1.129 135 G CA -0.244 43.882 45.100 -1.622 0.000 0.899 135 G HN 0.389 nan 8.290 nan 0.000 0.448 136 Y N 1.328 121.422 120.300 -0.343 0.000 2.341 136 Y HA 0.482 5.051 4.550 0.032 0.000 0.337 136 Y C 0.182 176.069 175.900 -0.022 0.000 1.014 136 Y CA -0.630 57.322 58.100 -0.248 0.000 1.111 136 Y CB 2.446 40.643 38.460 -0.438 0.000 1.194 136 Y HN 0.311 nan 8.280 nan 0.000 0.462 137 V N 4.930 124.882 119.914 0.063 0.000 2.540 137 V HA 0.478 4.616 4.120 0.030 0.000 0.302 137 V C -0.990 175.101 176.094 -0.006 0.000 1.035 137 V CA -1.073 61.236 62.300 0.016 0.000 0.873 137 V CB 0.963 32.792 31.823 0.010 0.000 0.992 137 V HN 0.677 nan 8.190 nan 0.000 0.428 138 Y N 0.974 121.263 120.300 -0.019 0.000 2.609 138 Y HA 0.832 5.394 4.550 0.020 0.000 0.342 138 Y C -0.274 175.691 175.900 0.108 0.000 1.058 138 Y CA -1.299 56.808 58.100 0.012 0.000 1.055 138 Y CB 1.458 39.933 38.460 0.025 0.000 1.292 138 Y HN 0.377 nan 8.280 nan 0.000 0.476 139 T N 1.991 116.692 114.554 0.244 0.000 2.767 139 T HA 0.669 5.038 4.350 0.030 0.000 0.284 139 T C 0.268 175.180 174.700 0.353 0.000 0.973 139 T CA -0.502 61.714 62.100 0.193 0.000 0.996 139 T CB 0.591 69.539 68.868 0.133 0.000 0.927 139 T HN 0.997 nan 8.240 nan 0.000 0.456 140 R N 2.381 123.070 120.500 0.315 0.000 2.537 140 R HA 0.595 4.953 4.340 0.030 0.000 0.280 140 R C -0.110 176.298 176.300 0.179 0.000 1.058 140 R CA -0.301 55.975 56.100 0.293 0.000 1.057 140 R CB -0.232 30.138 30.300 0.115 0.000 0.973 140 R HN 0.595 nan 8.270 nan 0.000 0.438 146 S N -0.373 115.352 115.700 0.042 0.000 2.571 146 S HA -0.144 4.344 4.470 0.030 0.000 0.245 146 S C 1.705 176.395 174.600 0.150 0.000 0.976 146 S CA 1.710 59.962 58.200 0.085 0.000 0.954 146 S CB -0.607 62.661 63.200 0.113 0.000 0.756 146 S HN 1.742 nan 8.310 nan 0.000 0.535 147 S N 1.525 117.279 115.700 0.090 0.000 2.522 147 S HA 0.179 4.667 4.470 0.030 0.000 0.227 147 S C 1.341 176.000 174.600 0.099 0.000 0.986 147 S CA -0.037 58.224 58.200 0.101 0.000 0.929 147 S CB -0.690 62.534 63.200 0.040 0.000 0.769 147 S HN 0.624 nan 8.310 nan 0.000 0.529 148 L N 1.669 122.926 121.223 0.057 0.000 2.611 148 L HA 0.232 4.590 4.340 0.030 0.000 0.229 148 L C 0.810 177.675 176.870 -0.008 0.000 1.137 148 L CA -0.402 54.457 54.840 0.032 0.000 0.901 148 L CB -0.708 41.361 42.059 0.017 0.000 1.098 148 L HN 0.294 nan 8.230 nan 0.000 0.456 149 K N -1.462 118.905 120.400 -0.054 0.000 2.280 149 K HA 0.703 5.041 4.320 0.030 0.000 0.234 149 K C 0.138 176.610 176.600 -0.215 0.000 1.028 149 K CA -0.485 55.696 56.287 -0.178 0.000 0.882 149 K CB 0.968 33.277 32.500 -0.318 0.000 1.194 149 K HN 0.151 nan 8.250 nan 0.000 0.458 150 T N -2.402 111.966 114.554 -0.311 0.000 2.897 150 T HA 0.679 5.048 4.350 0.030 0.000 0.278 150 T C -0.629 173.830 174.700 -0.401 0.000 0.981 150 T CA -0.438 61.480 62.100 -0.302 0.000 0.973 150 T CB 0.238 68.812 68.868 -0.491 0.000 1.092 150 T HN 0.622 nan 8.240 nan 0.000 0.543 151 Y N -1.234 118.954 120.300 -0.187 0.000 2.677 151 Y HA 0.555 5.123 4.550 0.029 0.000 0.334 151 Y C 0.188 176.024 175.900 -0.107 0.000 1.154 151 Y CA -1.304 56.727 58.100 -0.114 0.000 1.070 151 Y CB 1.760 40.173 38.460 -0.078 0.000 1.294 151 Y HN 0.619 nan 8.280 nan 0.000 0.475 152 N N 0.209 118.982 118.700 0.123 0.000 2.457 152 N HA 0.404 5.162 4.740 0.030 0.000 0.290 152 N C 0.955 176.504 175.510 0.065 0.000 1.232 152 N CA -0.478 52.604 53.050 0.053 0.000 0.852 152 N CB 1.468 39.967 38.487 0.019 0.000 1.313 152 N HN 0.690 nan 8.380 nan 0.000 0.522 153 I N -0.409 120.185 120.570 0.039 0.000 2.335 153 I HA -0.273 3.915 4.170 0.030 0.000 0.251 153 I C 1.384 177.519 176.117 0.030 0.000 1.129 153 I CA 1.263 62.582 61.300 0.032 0.000 1.402 153 I CB -0.628 37.388 38.000 0.027 0.000 1.069 153 I HN 0.415 nan 8.210 nan 0.000 0.424 154 N N 1.521 120.240 118.700 0.032 0.000 2.573 154 N HA -0.167 4.592 4.740 0.030 0.000 0.187 154 N C 0.813 176.344 175.510 0.035 0.000 1.107 154 N CA 0.885 53.952 53.050 0.028 0.000 0.918 154 N CB -0.670 37.831 38.487 0.023 0.000 0.966 154 N HN 0.605 nan 8.380 nan 0.000 0.448 155 E N -0.177 120.056 120.200 0.056 0.000 2.585 155 E HA 0.234 4.602 4.350 0.030 0.000 0.206 155 E C 0.863 177.454 176.600 -0.014 0.000 1.007 155 E CA -0.229 56.212 56.400 0.069 0.000 1.028 155 E CB 0.134 29.961 29.700 0.212 0.000 1.087 155 E HN 0.228 nan 8.360 nan 0.000 0.455 156 L N 0.548 121.754 121.223 -0.029 0.000 2.079 156 L HA -0.213 4.145 4.340 0.030 0.000 0.210 156 L C 1.255 178.067 176.870 -0.096 0.000 1.081 156 L CA 1.526 56.323 54.840 -0.072 0.000 0.752 156 L CB -0.269 41.776 42.059 -0.024 0.000 0.896 156 L HN 0.252 nan 8.230 nan 0.000 0.433 157 N N -0.476 118.187 118.700 -0.062 0.000 2.461 157 N HA -0.100 4.658 4.740 0.030 0.000 0.188 157 N C 0.859 176.320 175.510 -0.082 0.000 1.134 157 N CA 0.425 53.438 53.050 -0.062 0.000 0.878 157 N CB 0.214 38.682 38.487 -0.033 0.000 0.972 157 N HN 0.518 nan 8.380 nan 0.000 0.456 158 E N 0.091 120.225 120.200 -0.109 0.000 2.562 158 E HA 0.150 4.518 4.350 0.030 0.000 0.214 158 E C -0.162 176.314 176.600 -0.207 0.000 0.979 158 E CA -0.221 56.118 56.400 -0.102 0.000 1.002 158 E CB 0.426 30.118 29.700 -0.012 0.000 1.048 158 E HN 0.248 nan 8.360 nan 0.000 0.488 159 I N 4.659 124.990 120.570 -0.398 0.000 2.556 159 I HA 0.120 4.308 4.170 0.030 0.000 0.284 159 I C -1.799 174.133 176.117 -0.308 0.000 1.114 159 I CA -1.953 58.979 61.300 -0.613 0.000 1.418 159 I CB 0.417 37.981 38.000 -0.728 0.000 1.394 159 I HN -0.047 nan 8.210 nan 0.000 0.552 160 P HA 0.186 nan 4.420 nan 0.000 0.275 160 P C -1.192 175.993 177.300 -0.191 0.000 1.227 160 P CA -0.445 62.562 63.100 -0.155 0.000 0.781 160 P CB 0.986 32.639 31.700 -0.078 0.000 0.906 161 K N 3.818 124.064 120.400 -0.258 0.000 2.274 161 K HA 0.351 4.689 4.320 0.030 0.000 0.262 161 K C -1.794 174.574 176.600 -0.387 0.000 0.961 161 K CA -1.906 54.146 56.287 -0.391 0.000 0.833 161 K CB 1.184 33.245 32.500 -0.732 0.000 1.102 161 K HN 0.190 nan 8.250 nan 0.000 0.436 162 P HA -0.121 nan 4.420 nan 0.000 0.240 162 P C -1.244 176.069 177.300 0.023 0.000 1.186 162 P CA 0.852 63.906 63.100 -0.078 0.000 0.755 162 P CB -0.271 31.423 31.700 -0.010 0.000 0.870 163 Y N -3.217 117.075 120.300 -0.013 0.000 2.779 163 Y HA 0.489 5.057 4.550 0.030 0.000 0.340 163 Y C 0.507 176.444 175.900 0.061 0.000 1.252 163 Y CA -1.338 56.804 58.100 0.070 0.000 1.072 163 Y CB 0.587 39.058 38.460 0.018 0.000 1.343 163 Y HN -0.218 nan 8.280 nan 0.000 0.450 164 K N -0.622 120.027 120.400 0.414 0.000 2.604 164 K HA 0.340 4.678 4.320 0.030 0.000 0.201 164 K C 0.439 177.188 176.600 0.249 0.000 1.733 164 K CA 0.323 56.785 56.287 0.292 0.000 1.115 164 K CB 0.738 33.293 32.500 0.092 0.000 1.532 164 K HN 0.916 nan 8.250 nan 0.000 0.595 165 G N 2.684 111.617 108.800 0.222 0.000 4.178 165 G HA2 0.358 4.336 3.960 0.030 0.000 0.287 165 G HA3 0.358 4.336 3.960 0.030 0.000 0.287 165 G C -0.095 174.831 174.900 0.043 0.000 1.293 165 G CA -0.372 44.787 45.100 0.097 0.000 1.393 165 G HN 0.029 nan 8.290 nan 0.000 0.623 166 V N 0.949 120.888 119.914 0.042 0.000 2.475 166 V HA 0.095 4.233 4.120 0.030 0.000 0.292 166 V C 0.411 176.412 176.094 -0.156 0.000 1.003 166 V CA 0.441 62.688 62.300 -0.089 0.000 1.120 166 V CB -0.009 31.673 31.823 -0.235 0.000 0.937 166 V HN 0.427 nan 8.190 nan 0.000 0.476 167 K N 3.656 123.932 120.400 -0.206 0.000 2.328 167 K HA 0.843 5.181 4.320 0.030 0.000 0.246 167 K C -1.210 175.272 176.600 -0.198 0.000 0.955 167 K CA -0.849 55.253 56.287 -0.309 0.000 0.817 167 K CB 2.828 34.832 32.500 -0.826 0.000 1.208 167 K HN 0.399 nan 8.250 nan 0.000 0.432 168 V N 3.911 123.778 119.914 -0.077 0.000 2.686 168 V HA 0.650 4.788 4.120 0.030 0.000 0.306 168 V C -1.799 174.356 176.094 0.101 0.000 1.065 168 V CA -0.604 61.562 62.300 -0.224 0.000 0.894 168 V CB 1.037 32.591 31.823 -0.448 0.000 1.004 168 V HN 0.700 nan 8.190 nan 0.000 0.424 169 F N 5.103 125.013 119.950 -0.068 0.000 2.631 169 F HA 0.839 5.387 4.527 0.034 0.000 0.328 169 F C -1.357 174.321 175.800 -0.204 0.000 1.067 169 F CA -1.465 56.479 58.000 -0.093 0.000 0.969 169 F CB 1.913 40.837 39.000 -0.128 0.000 1.332 169 F HN 0.521 nan 8.300 nan 0.000 0.490 170 L N 2.341 123.635 121.223 0.117 0.000 2.406 170 L HA 0.612 4.970 4.340 0.030 0.000 0.272 170 L C -1.622 175.205 176.870 -0.072 0.000 0.980 170 L CA -0.395 54.415 54.840 -0.050 0.000 0.831 170 L CB 1.703 43.619 42.059 -0.238 0.000 1.253 170 L HN 0.952 nan 8.230 nan 0.000 0.406 171 Q N 2.602 122.400 119.800 -0.003 0.000 2.482 171 Q HA 0.348 4.707 4.340 0.030 0.000 0.286 171 Q C -1.680 174.303 176.000 -0.027 0.000 1.007 171 Q CA -0.561 55.177 55.803 -0.109 0.000 0.801 171 Q CB 2.366 31.024 28.738 -0.134 0.000 1.455 171 Q HN 0.562 nan 8.270 nan 0.000 0.398 172 D N 2.394 122.748 120.400 -0.077 0.000 2.417 172 D HA 0.012 4.670 4.640 0.030 0.000 0.250 172 D C 0.525 176.794 176.300 -0.052 0.000 1.166 172 D CA 0.144 54.194 54.000 0.084 0.000 0.881 172 D CB 1.188 41.941 40.800 -0.078 0.000 1.164 172 D HN 0.567 nan 8.370 nan 0.000 0.467 173 K N 3.977 124.443 120.400 0.110 0.000 2.059 173 K HA -0.166 4.172 4.320 0.030 0.000 0.212 173 K C 2.157 178.577 176.600 -0.300 0.000 1.050 173 K CA 1.339 57.621 56.287 -0.009 0.000 0.927 173 K CB -0.150 32.424 32.500 0.124 0.000 0.714 173 K HN 0.708 nan 8.250 nan 0.000 0.447 174 W N 0.527 121.502 121.300 -0.542 0.000 2.364 174 W HA -0.131 4.546 4.660 0.029 0.000 0.281 174 W C 1.204 177.541 176.519 -0.302 0.000 1.219 174 W CA 0.491 57.258 57.345 -0.963 0.000 1.220 174 W CB -0.697 28.489 29.460 -0.456 0.000 1.127 174 W HN -0.131 nan 8.180 nan 0.000 0.556 175 V N 3.108 122.525 119.914 -0.828 0.000 2.548 175 V HA -0.260 3.878 4.120 0.030 0.000 0.249 175 V C 2.299 178.135 176.094 -0.430 0.000 1.055 175 V CA 2.141 63.876 62.300 -0.941 0.000 1.065 175 V CB -0.595 30.611 31.823 -1.027 0.000 0.681 175 V HN 0.389 nan 8.190 nan 0.000 0.462 176 I N -1.928 118.477 120.570 -0.276 0.000 4.018 176 I HA 0.536 4.724 4.170 0.030 0.000 0.337 176 I C 0.941 177.049 176.117 -0.016 0.000 1.327 176 I CA -0.297 60.889 61.300 -0.189 0.000 1.100 176 I CB -0.116 37.845 38.000 -0.065 0.000 1.025 176 I HN 0.054 nan 8.210 nan 0.000 0.396 177 A N 1.641 124.482 122.820 0.035 0.000 2.462 177 A HA 0.637 4.975 4.320 0.030 0.000 0.243 177 A C 0.613 178.390 177.584 0.320 0.000 1.076 177 A CA 0.431 52.609 52.037 0.235 0.000 0.773 177 A CB 0.007 19.140 19.000 0.221 0.000 1.010 177 A HN 0.524 nan 8.150 nan 0.000 0.493 178 G N -0.278 108.723 108.800 0.335 0.000 2.938 178 G HA2 0.496 4.474 3.960 0.030 0.000 0.258 178 G HA3 0.496 4.474 3.960 0.030 0.000 0.258 178 G C -0.122 174.919 174.900 0.234 0.000 1.356 178 G CA 0.304 45.487 45.100 0.138 0.000 1.052 178 G HN 0.694 nan 8.290 nan 0.000 0.550 179 D N -1.560 118.852 120.400 0.020 0.000 2.433 179 D HA 0.131 4.789 4.640 0.030 0.000 0.211 179 D C 0.544 176.966 176.300 0.203 0.000 1.114 179 D CA -0.044 53.898 54.000 -0.096 0.000 0.837 179 D CB 0.196 40.738 40.800 -0.429 0.000 0.984 179 D HN 0.166 nan 8.370 nan 0.000 0.505 180 L N 0.850 122.252 121.223 0.299 0.000 2.334 180 L HA 0.684 5.042 4.340 0.030 0.000 0.273 180 L C 0.371 177.481 176.870 0.401 0.000 1.013 180 L CA -1.558 53.482 54.840 0.333 0.000 0.816 180 L CB 1.813 44.000 42.059 0.213 0.000 1.278 180 L HN -0.076 nan 8.230 nan 0.000 0.431 181 A N 1.306 124.378 122.820 0.420 0.000 2.531 181 A HA 0.324 4.662 4.320 0.030 0.000 0.236 181 A C 1.161 178.871 177.584 0.210 0.000 1.062 181 A CA 0.479 52.719 52.037 0.339 0.000 0.760 181 A CB 0.334 19.598 19.000 0.440 0.000 0.995 181 A HN 0.992 nan 8.150 nan 0.000 0.501 182 G N 0.386 109.266 108.800 0.133 0.000 2.623 182 G HA2 0.344 4.322 3.960 0.030 0.000 0.214 182 G HA3 0.344 4.322 3.960 0.030 0.000 0.214 182 G C 0.556 175.525 174.900 0.114 0.000 1.138 182 G CA 1.061 46.230 45.100 0.116 0.000 0.794 182 G HN 1.654 nan 8.290 nan 0.000 0.535 183 S N -2.734 113.046 115.700 0.134 0.000 2.588 183 S HA 0.644 5.132 4.470 0.030 0.000 0.269 183 S C 0.609 175.293 174.600 0.140 0.000 1.157 183 S CA 0.091 58.359 58.200 0.114 0.000 0.824 183 S CB 1.251 64.500 63.200 0.081 0.000 1.126 183 S HN 0.332 nan 8.310 nan 0.000 0.464 184 G N 1.666 110.530 108.800 0.107 0.000 2.670 184 G HA2 0.058 4.036 3.960 0.030 0.000 0.219 184 G HA3 0.058 4.036 3.960 0.030 0.000 0.219 184 G C 1.000 175.949 174.900 0.082 0.000 1.342 184 G CA 0.557 45.723 45.100 0.111 0.000 0.902 184 G HN 0.872 nan 8.290 nan 0.000 0.553 185 N N 1.120 119.850 118.700 0.049 0.000 2.520 185 N HA -0.069 4.689 4.740 0.030 0.000 0.185 185 N C 1.400 176.909 175.510 -0.001 0.000 1.068 185 N CA 1.757 54.821 53.050 0.023 0.000 0.911 185 N CB -0.669 37.830 38.487 0.020 0.000 0.961 185 N HN 0.394 nan 8.380 nan 0.000 0.446 186 T N -3.806 110.750 114.554 0.003 0.000 3.174 186 T HA 0.080 4.448 4.350 0.030 0.000 0.269 186 T C 0.256 174.912 174.700 -0.073 0.000 1.017 186 T CA 0.027 62.111 62.100 -0.028 0.000 0.899 186 T CB -1.199 67.668 68.868 -0.001 0.000 1.077 186 T HN 0.292 nan 8.240 nan 0.000 0.552 187 T N 1.035 115.546 114.554 -0.071 0.000 2.975 187 T HA -0.250 4.118 4.350 0.030 0.000 0.447 187 T C -0.207 174.346 174.700 -0.245 0.000 0.775 187 T CA 0.440 62.428 62.100 -0.188 0.000 2.468 187 T CB -2.291 66.183 68.868 -0.656 0.000 1.556 187 T HN 0.691 nan 8.240 nan 0.000 0.508 188 N N 1.101 119.821 118.700 0.033 0.000 2.430 188 N HA 0.423 5.181 4.740 0.030 0.000 0.292 188 N C 0.617 176.111 175.510 -0.027 0.000 1.051 188 N CA -0.921 52.131 53.050 0.003 0.000 0.917 188 N CB 1.048 39.543 38.487 0.014 0.000 1.164 188 N HN 0.480 nan 8.380 nan 0.000 0.484 189 I N 1.220 121.609 120.570 -0.302 0.000 2.775 189 I HA -0.022 4.167 4.170 0.030 0.000 0.290 189 I C 1.330 177.282 176.117 -0.275 0.000 1.203 189 I CA 0.196 60.986 61.300 -0.849 0.000 1.433 189 I CB 0.309 37.798 38.000 -0.852 0.000 1.354 189 I HN 0.465 nan 8.210 nan 0.000 0.579 190 G N 4.087 112.808 108.800 -0.131 0.000 2.389 190 G HA2 0.479 4.457 3.960 0.030 0.000 0.328 190 G HA3 0.479 4.457 3.960 0.030 0.000 0.328 190 G C -0.152 174.865 174.900 0.196 0.000 1.133 190 G CA -0.453 44.714 45.100 0.112 0.000 0.891 190 G HN 0.706 nan 8.290 nan 0.000 0.485 191 S N 0.893 116.758 115.700 0.274 0.000 2.671 191 S HA 0.587 5.075 4.470 0.030 0.000 0.272 191 S C 0.810 175.583 174.600 0.288 0.000 1.174 191 S CA -0.681 57.726 58.200 0.344 0.000 1.004 191 S CB 0.441 64.018 63.200 0.629 0.000 1.077 191 S HN 0.864 nan 8.310 nan 0.000 0.553 192 I N -0.893 119.790 120.570 0.189 0.000 3.004 192 I HA 0.315 4.503 4.170 0.030 0.000 0.287 192 I C 0.510 176.757 176.117 0.216 0.000 1.144 192 I CA -0.578 60.748 61.300 0.043 0.000 1.353 192 I CB 0.248 38.099 38.000 -0.249 0.000 1.417 192 I HN 0.738 nan 8.210 nan 0.000 0.602 193 H N 3.175 122.256 119.070 0.018 0.000 2.638 193 H HA 0.727 5.300 4.556 0.028 0.000 0.303 193 H C -1.018 174.285 175.328 -0.041 0.000 1.034 193 H CA -0.363 55.712 56.048 0.044 0.000 1.225 193 H CB 1.013 30.777 29.762 0.004 0.000 1.394 193 H HN 0.928 nan 8.280 nan 0.000 0.477 194 A N 4.037 126.722 122.820 -0.226 0.000 2.540 194 A HA 0.275 4.613 4.320 0.030 0.000 0.291 194 A C -1.501 175.973 177.584 -0.184 0.000 1.083 194 A CA -0.860 50.990 52.037 -0.312 0.000 0.650 194 A CB 0.783 19.596 19.000 -0.312 0.000 1.292 194 A HN 0.837 nan 8.150 nan 0.000 0.435 195 H N -0.636 118.455 119.070 0.035 0.000 2.679 195 H HA 0.337 4.912 4.556 0.031 0.000 0.369 195 H C 0.912 176.419 175.328 0.298 0.000 1.178 195 H CA 1.091 57.218 56.048 0.131 0.000 1.419 195 H CB 0.221 30.023 29.762 0.067 0.000 1.458 195 H HN 0.729 nan 8.280 nan 0.000 0.605 196 Y N 2.190 122.682 120.300 0.320 0.000 2.069 196 Y HA -0.382 4.185 4.550 0.028 0.000 0.278 196 Y C 2.227 178.250 175.900 0.205 0.000 1.175 196 Y CA 2.311 60.588 58.100 0.294 0.000 1.134 196 Y CB -0.178 38.405 38.460 0.204 0.000 0.965 196 Y HN 0.711 nan 8.280 nan 0.000 0.498 197 K N -0.679 119.741 120.400 0.033 0.000 2.218 197 K HA -0.204 4.134 4.320 0.030 0.000 0.205 197 K C 1.462 177.950 176.600 -0.186 0.000 1.046 197 K CA 1.909 58.106 56.287 -0.150 0.000 0.933 197 K CB -0.440 32.040 32.500 -0.034 0.000 0.728 197 K HN 0.347 nan 8.250 nan 0.000 0.454 198 D N 0.481 120.814 120.400 -0.112 0.000 2.183 198 D HA -0.076 4.583 4.640 0.030 0.000 0.203 198 D C 1.745 177.772 176.300 -0.455 0.000 0.969 198 D CA 0.955 54.798 54.000 -0.261 0.000 0.842 198 D CB -0.203 40.431 40.800 -0.277 0.000 0.957 198 D HN 0.226 nan 8.370 nan 0.000 0.484 199 F N 1.123 120.800 119.950 -0.456 0.000 2.084 199 F HA -0.163 4.385 4.527 0.035 0.000 0.296 199 F C 2.646 177.967 175.800 -0.799 0.000 1.111 199 F CA 0.554 58.081 58.000 -0.789 0.000 1.224 199 F CB -0.888 37.332 39.000 -1.301 0.000 0.991 199 F HN -0.209 nan 8.300 nan 0.000 0.471 200 V N 0.152 119.707 119.914 -0.598 0.000 2.282 200 V HA -0.328 3.810 4.120 0.030 0.000 0.249 200 V C 1.918 177.815 176.094 -0.329 0.000 1.057 200 V CA 2.254 64.283 62.300 -0.452 0.000 1.032 200 V CB -0.634 30.902 31.823 -0.477 0.000 0.645 200 V HN 0.368 nan 8.190 nan 0.000 0.447 201 E N -0.593 119.424 120.200 -0.304 0.000 2.481 201 E HA 0.171 4.539 4.350 0.030 0.000 0.195 201 E C 1.607 178.053 176.600 -0.256 0.000 1.047 201 E CA 0.546 56.800 56.400 -0.242 0.000 0.867 201 E CB 0.077 29.660 29.700 -0.195 0.000 0.858 201 E HN 0.699 nan 8.360 nan 0.000 0.513 202 G N 0.914 109.518 108.800 -0.327 0.000 2.143 202 G HA2 -0.368 3.610 3.960 0.030 0.000 0.248 202 G HA3 -0.368 3.610 3.960 0.030 0.000 0.248 202 G C 0.588 175.304 174.900 -0.308 0.000 0.991 202 G CA 0.451 45.348 45.100 -0.338 0.000 0.689 202 G HN 0.380 nan 8.290 nan 0.000 0.522 203 K N 0.429 120.648 120.400 -0.303 0.000 2.449 203 K HA 0.679 5.017 4.320 0.030 0.000 0.237 203 K C 1.276 177.704 176.600 -0.287 0.000 1.265 203 K CA 1.075 57.211 56.287 -0.250 0.000 1.193 203 K CB -0.230 32.139 32.500 -0.219 0.000 1.515 203 K HN 1.483 nan 8.250 nan 0.000 0.259 204 G N -0.029 108.611 108.800 -0.267 0.000 2.543 204 G HA2 0.484 4.462 3.960 0.030 0.000 0.267 204 G HA3 0.484 4.462 3.960 0.030 0.000 0.267 204 G C 0.913 175.691 174.900 -0.203 0.000 1.406 204 G CA 0.108 45.057 45.100 -0.252 0.000 1.048 204 G HN 0.840 nan 8.290 nan 0.000 0.548 205 I N -3.679 116.738 120.570 -0.254 0.000 4.187 205 I HA 0.466 4.654 4.170 0.030 0.000 0.326 205 I C -0.094 175.807 176.117 -0.360 0.000 1.302 205 I CA -0.383 60.710 61.300 -0.345 0.000 1.196 205 I CB 0.181 37.875 38.000 -0.509 0.000 1.095 205 I HN 0.044 nan 8.210 nan 0.000 0.411 206 F N 2.477 122.493 119.950 0.110 0.000 2.380 206 F HA 0.286 4.830 4.527 0.028 0.000 0.325 206 F C 1.344 177.324 175.800 0.300 0.000 1.136 206 F CA -0.225 57.902 58.000 0.213 0.000 1.171 206 F CB 0.310 39.520 39.000 0.350 0.000 1.230 206 F HN -0.087 nan 8.300 nan 0.000 0.554 207 D N -0.552 120.117 120.400 0.448 0.000 2.301 207 D HA 0.037 4.695 4.640 0.030 0.000 0.206 207 D C 0.398 176.886 176.300 0.313 0.000 0.979 207 D CA 0.861 55.055 54.000 0.323 0.000 0.874 207 D CB 0.345 41.272 40.800 0.211 0.000 0.968 207 D HN 0.423 nan 8.370 nan 0.000 0.510 208 S N -1.392 114.424 115.700 0.193 0.000 2.611 208 S HA 0.212 4.700 4.470 0.030 0.000 0.268 208 S C 0.450 174.609 174.600 -0.735 0.000 1.156 208 S CA -0.792 57.154 58.200 -0.424 0.000 0.817 208 S CB 2.248 65.323 63.200 -0.209 0.000 1.122 208 S HN -0.110 nan 8.310 nan 0.000 0.466 209 E N 0.176 119.534 120.200 -1.403 0.000 2.152 209 E HA -0.130 4.238 4.350 0.030 0.000 0.192 209 E C 0.672 177.125 176.600 -0.246 0.000 0.983 209 E CA 1.390 57.186 56.400 -1.007 0.000 0.818 209 E CB -0.129 28.860 29.700 -1.186 0.000 0.758 209 E HN 0.630 nan 8.360 nan 0.000 0.467 210 D N 0.471 120.744 120.400 -0.211 0.000 2.149 210 D HA -0.162 4.496 4.640 0.030 0.000 0.201 210 D C 1.700 177.979 176.300 -0.034 0.000 0.972 210 D CA 0.786 54.748 54.000 -0.064 0.000 0.835 210 D CB -0.084 40.700 40.800 -0.026 0.000 0.966 210 D HN 0.354 nan 8.370 nan 0.000 0.476 211 E N -0.018 120.177 120.200 -0.008 0.000 2.047 211 E HA -0.177 4.191 4.350 0.030 0.000 0.191 211 E C 2.088 178.555 176.600 -0.221 0.000 0.987 211 E CA 0.467 56.915 56.400 0.080 0.000 0.799 211 E CB -0.189 29.677 29.700 0.276 0.000 0.752 211 E HN 0.174 nan 8.360 nan 0.000 0.449 212 F N 1.659 121.201 119.950 -0.681 0.000 2.087 212 F HA -0.261 4.282 4.527 0.027 0.000 0.299 212 F C 1.841 177.365 175.800 -0.460 0.000 1.100 212 F CA 1.652 58.885 58.000 -1.278 0.000 1.226 212 F CB -0.520 38.099 39.000 -0.634 0.000 0.983 212 F HN 0.017 nan 8.300 nan 0.000 0.479 213 L N 0.010 120.897 121.223 -0.560 0.000 2.005 213 L HA -0.182 4.176 4.340 0.030 0.000 0.207 213 L C 2.348 179.035 176.870 -0.305 0.000 1.072 213 L CA 1.866 56.362 54.840 -0.573 0.000 0.744 213 L CB -0.902 41.017 42.059 -0.234 0.000 0.895 213 L HN 0.181 nan 8.230 nan 0.000 0.433 214 D N -0.824 119.485 120.400 -0.151 0.000 2.123 214 D HA -0.292 4.366 4.640 0.030 0.000 0.196 214 D C 2.050 178.277 176.300 -0.122 0.000 0.992 214 D CA 1.353 55.340 54.000 -0.021 0.000 0.833 214 D CB -0.107 40.791 40.800 0.162 0.000 0.954 214 D HN 0.276 nan 8.370 nan 0.000 0.455 215 Y N -0.661 119.335 120.300 -0.507 0.000 2.097 215 Y HA -0.199 4.368 4.550 0.028 0.000 0.282 215 Y C 1.813 177.374 175.900 -0.564 0.000 1.152 215 Y CA 1.979 59.590 58.100 -0.816 0.000 1.136 215 Y CB -0.542 37.337 38.460 -0.969 0.000 0.975 215 Y HN 0.097 nan 8.280 nan 0.000 0.498 216 W N -0.064 121.053 121.300 -0.306 0.000 2.678 216 W HA 0.030 4.714 4.660 0.039 0.000 0.256 216 W C 2.278 178.630 176.519 -0.278 0.000 1.280 216 W CA 0.594 57.729 57.345 -0.351 0.000 1.345 216 W CB -0.027 29.160 29.460 -0.454 0.000 1.118 216 W HN -0.124 nan 8.180 nan 0.000 0.629 217 R N -0.034 120.413 120.500 -0.089 0.000 2.275 217 R HA 0.014 4.372 4.340 0.030 0.000 0.199 217 R C 0.912 177.200 176.300 -0.019 0.000 0.989 217 R CA 0.722 56.793 56.100 -0.050 0.000 1.016 217 R CB -0.129 30.129 30.300 -0.070 0.000 0.918 217 R HN 0.096 nan 8.270 nan 0.000 0.473 218 N N -0.664 117.995 118.700 -0.069 0.000 2.238 218 N HA -0.030 4.728 4.740 0.030 0.000 0.235 218 N C -1.172 174.130 175.510 -0.347 0.000 1.209 218 N CA -0.088 52.903 53.050 -0.099 0.000 0.879 218 N CB 0.787 39.293 38.487 0.031 0.000 1.136 218 N HN 0.124 nan 8.380 nan 0.000 0.517 219 Y N 2.319 122.281 120.300 -0.563 0.000 2.316 219 Y HA 0.128 4.696 4.550 0.031 0.000 0.331 219 Y C 0.466 176.068 175.900 -0.497 0.000 1.083 219 Y CA -0.374 57.208 58.100 -0.863 0.000 1.206 219 Y CB 0.622 38.454 38.460 -1.046 0.000 1.195 219 Y HN -0.102 nan 8.280 nan 0.000 0.497 220 E N 5.072 124.868 120.200 -0.674 0.000 2.404 220 E HA 0.048 4.416 4.350 0.030 0.000 0.261 220 E C 0.625 177.111 176.600 -0.189 0.000 1.074 220 E CA -0.004 56.178 56.400 -0.364 0.000 0.917 220 E CB 0.690 30.143 29.700 -0.411 0.000 0.965 220 E HN 0.822 nan 8.360 nan 0.000 0.433 221 R N 0.110 120.618 120.500 0.015 0.000 2.280 221 R HA -0.019 4.339 4.340 0.030 0.000 0.207 221 R C 0.799 177.146 176.300 0.078 0.000 1.043 221 R CA 0.865 57.063 56.100 0.164 0.000 1.006 221 R CB -0.021 30.351 30.300 0.120 0.000 0.885 221 R HN 0.586 nan 8.270 nan 0.000 0.467 222 T N -6.127 108.394 114.554 -0.055 0.000 2.900 222 T HA 0.425 4.793 4.350 0.030 0.000 0.303 222 T C 0.988 175.610 174.700 -0.130 0.000 1.142 222 T CA -0.273 61.794 62.100 -0.055 0.000 1.007 222 T CB 1.743 70.593 68.868 -0.030 0.000 1.156 222 T HN -0.012 nan 8.240 nan 0.000 0.490 223 S N 0.446 116.095 115.700 -0.086 0.000 2.387 223 S HA -0.052 4.436 4.470 0.030 0.000 0.230 223 S C 2.310 176.847 174.600 -0.105 0.000 1.035 223 S CA 2.913 61.056 58.200 -0.095 0.000 1.014 223 S CB -1.470 61.705 63.200 -0.042 0.000 0.836 223 S HN 1.300 nan 8.310 nan 0.000 0.466 224 Q N 0.948 120.699 119.800 -0.082 0.000 1.956 224 Q HA -0.045 4.313 4.340 0.030 0.000 0.208 224 Q C 2.306 178.247 176.000 -0.098 0.000 0.998 224 Q CA 1.850 57.610 55.803 -0.071 0.000 0.855 224 Q CB -1.267 27.439 28.738 -0.053 0.000 0.928 224 Q HN 0.785 nan 8.270 nan 0.000 0.418 225 L N -0.394 120.755 121.223 -0.123 0.000 2.093 225 L HA -0.113 4.245 4.340 0.030 0.000 0.208 225 L C 2.849 179.575 176.870 -0.239 0.000 1.085 225 L CA 1.305 56.049 54.840 -0.159 0.000 0.755 225 L CB -0.480 41.481 42.059 -0.164 0.000 0.904 225 L HN 0.392 nan 8.230 nan 0.000 0.435 226 R N 0.543 120.861 120.500 -0.304 0.000 2.241 226 R HA -0.133 4.225 4.340 0.030 0.000 0.224 226 R C 2.367 178.516 176.300 -0.251 0.000 1.101 226 R CA 1.199 57.053 56.100 -0.410 0.000 0.995 226 R CB -0.893 29.103 30.300 -0.507 0.000 0.870 226 R HN 0.623 nan 8.270 nan 0.000 0.463 227 N N 1.309 119.912 118.700 -0.162 0.000 2.069 227 N HA -0.228 4.530 4.740 0.030 0.000 0.191 227 N C 1.736 177.201 175.510 -0.076 0.000 1.031 227 N CA 1.941 54.935 53.050 -0.093 0.000 0.852 227 N CB -1.140 37.309 38.487 -0.065 0.000 1.018 227 N HN 0.550 nan 8.380 nan 0.000 0.423 228 D N -0.692 119.655 120.400 -0.089 0.000 2.277 228 D HA 0.076 4.734 4.640 0.030 0.000 0.208 228 D C 1.847 178.126 176.300 -0.034 0.000 0.962 228 D CA 1.274 55.244 54.000 -0.049 0.000 0.865 228 D CB -0.045 40.729 40.800 -0.044 0.000 0.939 228 D HN 0.650 nan 8.370 nan 0.000 0.510 229 K N -1.889 118.421 120.400 -0.149 0.000 3.784 229 K HA 0.425 4.763 4.320 0.030 0.000 0.226 229 K C -0.633 175.834 176.600 -0.223 0.000 1.180 229 K CA 0.017 56.157 56.287 -0.245 0.000 1.557 229 K CB 0.867 33.018 32.500 -0.580 0.000 2.225 229 K HN 0.495 nan 8.250 nan 0.000 0.479 230 Y N -3.611 116.438 120.300 -0.418 0.000 2.571 230 Y HA 0.456 5.024 4.550 0.029 0.000 0.341 230 Y C -0.312 175.408 175.900 -0.300 0.000 1.076 230 Y CA -0.496 57.435 58.100 -0.281 0.000 1.029 230 Y CB 0.807 39.118 38.460 -0.248 0.000 1.308 230 Y HN 0.303 nan 8.280 nan 0.000 0.461 231 N N 0.707 119.417 118.700 0.015 0.000 2.193 231 N HA 0.324 5.082 4.740 0.030 0.000 0.210 231 N C -0.460 175.186 175.510 0.226 0.000 1.215 231 N CA 0.621 53.655 53.050 -0.027 0.000 0.901 231 N CB 0.061 38.517 38.487 -0.051 0.000 1.060 231 N HN 0.867 nan 8.380 nan 0.000 0.508 232 N N -2.082 116.811 118.700 0.323 0.000 3.020 232 N HA 0.349 5.107 4.740 0.030 0.000 0.248 232 N C 0.069 175.741 175.510 0.271 0.000 1.480 232 N CA -0.625 52.590 53.050 0.275 0.000 0.874 232 N CB 0.349 38.912 38.487 0.127 0.000 1.433 232 N HN -0.118 nan 8.380 nan 0.000 0.530 233 I N 0.428 121.010 120.570 0.020 0.000 2.208 233 I HA -0.200 3.988 4.170 0.030 0.000 0.245 233 I C 1.592 177.791 176.117 0.137 0.000 1.097 233 I CA 1.805 63.100 61.300 -0.008 0.000 1.363 233 I CB -0.697 37.149 38.000 -0.257 0.000 1.051 233 I HN 0.638 nan 8.210 nan 0.000 0.413 234 S N 0.314 116.059 115.700 0.074 0.000 2.353 234 S HA -0.248 4.240 4.470 0.030 0.000 0.222 234 S C 1.857 176.518 174.600 0.101 0.000 1.035 234 S CA 1.808 60.050 58.200 0.069 0.000 1.025 234 S CB -0.511 62.711 63.200 0.036 0.000 0.902 234 S HN 0.576 nan 8.310 nan 0.000 0.440 235 E N -0.100 120.178 120.200 0.131 0.000 2.085 235 E HA -0.204 4.164 4.350 0.030 0.000 0.194 235 E C 1.909 178.603 176.600 0.156 0.000 0.994 235 E CA 1.393 57.883 56.400 0.151 0.000 0.801 235 E CB -0.293 29.513 29.700 0.177 0.000 0.743 235 E HN 0.724 nan 8.360 nan 0.000 0.453 236 Y N 1.633 121.927 120.300 -0.010 0.000 2.224 236 Y HA -0.172 4.398 4.550 0.032 0.000 0.289 236 Y C 2.077 177.997 175.900 0.033 0.000 1.146 236 Y CA 1.496 59.413 58.100 -0.304 0.000 1.182 236 Y CB 0.027 38.087 38.460 -0.666 0.000 0.983 236 Y HN -0.182 nan 8.280 nan 0.000 0.524 237 R N 0.078 120.521 120.500 -0.095 0.000 2.092 237 R HA -0.155 4.203 4.340 0.030 0.000 0.231 237 R C 2.113 178.406 176.300 -0.012 0.000 1.119 237 R CA 1.236 57.272 56.100 -0.108 0.000 0.970 237 R CB -0.478 29.860 30.300 0.064 0.000 0.864 237 R HN 0.351 nan 8.270 nan 0.000 0.440 238 N N 0.458 119.185 118.700 0.045 0.000 2.043 238 N HA -0.238 4.520 4.740 0.030 0.000 0.193 238 N C 1.372 176.976 175.510 0.158 0.000 1.037 238 N CA 1.461 54.566 53.050 0.092 0.000 0.851 238 N CB -0.369 38.166 38.487 0.080 0.000 1.027 238 N HN 0.288 nan 8.380 nan 0.000 0.422 239 W N 0.851 122.106 121.300 -0.075 0.000 2.342 239 W HA -0.060 4.619 4.660 0.032 0.000 0.297 239 W C 1.837 178.276 176.519 -0.134 0.000 1.213 239 W CA 1.052 58.354 57.345 -0.072 0.000 1.251 239 W CB -0.153 29.274 29.460 -0.054 0.000 1.136 239 W HN 0.066 nan 8.180 nan 0.000 0.526 240 I N -0.464 120.057 120.570 -0.081 0.000 2.233 240 I HA -0.279 3.909 4.170 0.030 0.000 0.243 240 I C 2.199 178.216 176.117 -0.167 0.000 1.093 240 I CA 1.507 62.660 61.300 -0.245 0.000 1.380 240 I CB -1.778 36.060 38.000 -0.269 0.000 1.067 240 I HN 0.065 nan 8.210 nan 0.000 0.413 241 Y N 2.302 122.513 120.300 -0.148 0.000 2.165 241 Y HA -0.229 4.338 4.550 0.030 0.000 0.286 241 Y C 2.725 178.555 175.900 -0.116 0.000 1.155 241 Y CA 1.789 59.827 58.100 -0.103 0.000 1.164 241 Y CB -0.223 38.200 38.460 -0.061 0.000 0.978 241 Y HN 0.029 nan 8.280 nan 0.000 0.513 242 R N -0.607 119.879 120.500 -0.023 0.000 2.280 242 R HA 0.065 4.423 4.340 0.030 0.000 0.207 242 R C 1.161 177.322 176.300 -0.232 0.000 1.043 242 R CA 0.842 56.879 56.100 -0.104 0.000 1.006 242 R CB -0.189 30.087 30.300 -0.042 0.000 0.885 242 R HN 0.575 nan 8.270 nan 0.000 0.467 243 G N 0.861 109.465 108.800 -0.327 0.000 2.143 243 G HA2 -0.249 3.729 3.960 0.030 0.000 0.175 243 G HA3 -0.249 3.729 3.960 0.030 0.000 0.175 243 G C -0.282 174.312 174.900 -0.510 0.000 1.004 243 G CA -0.292 44.599 45.100 -0.347 0.000 0.671 243 G HN 0.297 nan 8.290 nan 0.000 0.512 244 R N -1.156 118.829 120.500 -0.859 0.000 3.184 244 R HA -0.168 4.190 4.340 0.030 0.000 0.257 244 R C 0.383 176.056 176.300 -1.044 0.000 0.999 244 R CA 1.677 56.788 56.100 -1.650 0.000 0.670 244 R CB -1.912 27.639 30.300 -1.248 0.000 1.197 244 R HN 0.949 nan 8.270 nan 0.000 0.419 245 K N 0.000 119.942 120.400 -0.763 0.000 2.780 245 K HA 0.000 4.338 4.320 0.030 0.000 0.191 245 K CA 0.000 56.178 56.287 -0.181 0.000 0.838 245 K CB 0.000 32.422 32.500 -0.130 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543