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 2wb0_1_X DATA FIRST_RESID 177 DATA SEQUENCE IVSAWEKGME AARALMDKYH VDNDLKANFK LLPDQVEALA AVCKTWLNEE DATA SEQUENCE HRGLQLTFTS NKTFVTMMGR FLQAYLQSFA EVTYKHHEPT GCALWLHRCA DATA SEQUENCE EIEGELKCLH GSIMINKEHV IEXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXQISNTDA RCCVHDAACP ANQFSGKSCG MFFSEGAKAQ VAFKQIKAFM DATA SEQUENCE QALYPNAQTG HGHLLMPLRC ECNSKPGHAP FLGRQLPKLT PFALSNAEDL DATA SEQUENCE DADLISDKSV LASVHHPALI VFQCCNPVYX XXXXXXXGPN CDFKISAPDL DATA SEQUENCE LNALVMVRSL WSENFTELPR MVVPEFKWST KHQYRNVSLP VAHSDARQNP DATA SEQUENCE FDF 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 177 I HA 0.000 nan 4.170 nan 0.000 0.288 177 I C 0.000 176.125 176.117 0.014 0.000 1.063 177 I CA 0.000 61.303 61.300 0.006 0.000 1.566 177 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 178 V N 3.357 123.280 119.914 0.016 0.000 2.532 178 V HA 0.377 4.497 4.120 -0.001 0.000 0.295 178 V C 0.559 176.675 176.094 0.036 0.000 1.041 178 V CA -0.391 61.928 62.300 0.033 0.000 0.926 178 V CB 2.209 34.054 31.823 0.037 0.000 0.992 178 V HN 0.922 nan 8.190 nan 0.000 0.457 179 S N 4.085 119.823 115.700 0.063 0.000 2.558 179 S HA 0.166 4.636 4.470 -0.001 0.000 0.293 179 S C 1.395 176.049 174.600 0.089 0.000 1.292 179 S CA 0.147 58.396 58.200 0.081 0.000 1.063 179 S CB 1.066 64.340 63.200 0.124 0.000 0.831 179 S HN 1.213 nan 8.310 nan 0.000 0.499 180 A N 3.411 126.266 122.820 0.059 0.000 1.903 180 A HA -0.162 4.158 4.320 -0.001 0.000 0.219 180 A C 1.763 179.410 177.584 0.105 0.000 1.191 180 A CA 1.830 53.890 52.037 0.038 0.000 0.638 180 A CB -1.652 17.350 19.000 0.002 0.000 0.823 180 A HN 1.136 nan 8.150 nan 0.000 0.451 181 W N 0.651 121.940 121.300 -0.019 0.000 2.318 181 W HA -0.231 4.429 4.660 -0.000 0.000 0.313 181 W C 2.151 178.704 176.519 0.056 0.000 1.221 181 W CA 2.215 59.572 57.345 0.019 0.000 1.266 181 W CB -0.145 29.321 29.460 0.009 0.000 1.150 181 W HN 0.501 nan 8.180 nan 0.000 0.496 182 E N -0.216 120.170 120.200 0.310 0.000 2.106 182 E HA -0.273 4.077 4.350 -0.001 0.000 0.192 182 E C 2.081 178.684 176.600 0.005 0.000 0.984 182 E CA 1.482 57.961 56.400 0.130 0.000 0.806 182 E CB -0.307 29.524 29.700 0.219 0.000 0.750 182 E HN 0.298 nan 8.360 nan 0.000 0.458 183 K N 0.573 120.993 120.400 0.034 0.000 2.025 183 K HA -0.120 4.200 4.320 -0.001 0.000 0.207 183 K C 2.206 178.866 176.600 0.100 0.000 1.049 183 K CA 1.454 57.767 56.287 0.044 0.000 0.933 183 K CB -0.318 32.164 32.500 -0.030 0.000 0.714 183 K HN 0.126 nan 8.250 nan 0.000 0.438 184 G N 1.591 110.419 108.800 0.047 0.000 2.476 184 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.218 184 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.218 184 G C 1.494 176.409 174.900 0.024 0.000 1.164 184 G CA 1.064 46.214 45.100 0.084 0.000 0.768 184 G HN 0.205 nan 8.290 nan 0.000 0.560 185 M N 0.373 119.847 119.600 -0.210 0.000 2.117 185 M HA -0.037 4.443 4.480 -0.001 0.000 0.262 185 M C 2.316 178.597 176.300 -0.031 0.000 1.065 185 M CA 1.333 56.497 55.300 -0.227 0.000 1.114 185 M CB -0.958 31.272 32.600 -0.617 0.000 1.361 185 M HN 0.483 nan 8.290 nan 0.000 0.408 186 E N 0.159 120.365 120.200 0.008 0.000 2.051 186 E HA -0.166 4.184 4.350 -0.001 0.000 0.192 186 E C 1.978 178.636 176.600 0.097 0.000 0.991 186 E CA 1.432 57.868 56.400 0.061 0.000 0.799 186 E CB 0.072 29.828 29.700 0.092 0.000 0.748 186 E HN 0.431 nan 8.360 nan 0.000 0.449 187 A N 1.145 124.078 122.820 0.187 0.000 1.908 187 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 187 A C 2.364 180.027 177.584 0.133 0.000 1.181 187 A CA 2.002 54.175 52.037 0.227 0.000 0.627 187 A CB -0.740 18.446 19.000 0.311 0.000 0.818 187 A HN 0.425 nan 8.150 nan 0.000 0.445 188 A N -0.569 122.310 122.820 0.098 0.000 1.897 188 A HA -0.064 4.255 4.320 -0.001 0.000 0.215 188 A C 2.174 179.705 177.584 -0.088 0.000 1.181 188 A CA 1.914 53.944 52.037 -0.011 0.000 0.620 188 A CB -0.386 18.622 19.000 0.014 0.000 0.821 188 A HN 0.427 nan 8.150 nan 0.000 0.443 189 R N 0.397 120.878 120.500 -0.032 0.000 2.092 189 R HA 0.031 4.370 4.340 -0.001 0.000 0.231 189 R C 2.095 178.362 176.300 -0.053 0.000 1.119 189 R CA 1.784 57.859 56.100 -0.042 0.000 0.970 189 R CB -0.978 29.323 30.300 0.001 0.000 0.864 189 R HN 0.376 nan 8.270 nan 0.000 0.440 190 A N 0.691 123.484 122.820 -0.046 0.000 1.865 190 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 190 A C 1.944 179.460 177.584 -0.113 0.000 1.191 190 A CA 1.533 53.515 52.037 -0.093 0.000 0.623 190 A CB -0.732 18.198 19.000 -0.116 0.000 0.826 190 A HN 0.288 nan 8.150 nan 0.000 0.444 191 L N -0.730 120.456 121.223 -0.062 0.000 2.012 191 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 191 L C 2.744 179.647 176.870 0.054 0.000 1.073 191 L CA 2.057 56.915 54.840 0.031 0.000 0.748 191 L CB -1.038 41.044 42.059 0.038 0.000 0.891 191 L HN 0.442 nan 8.230 nan 0.000 0.431 192 M N -1.457 118.117 119.600 -0.043 0.000 2.254 192 M HA -0.155 4.324 4.480 -0.001 0.000 0.265 192 M C 1.686 177.944 176.300 -0.070 0.000 1.066 192 M CA 1.076 56.344 55.300 -0.053 0.000 1.123 192 M CB -0.406 32.121 32.600 -0.120 0.000 1.388 192 M HN 0.192 nan 8.290 nan 0.000 0.425 193 D N 0.693 121.029 120.400 -0.106 0.000 2.084 193 D HA -0.141 4.499 4.640 -0.001 0.000 0.196 193 D C 1.825 177.926 176.300 -0.332 0.000 0.985 193 D CA 1.232 55.143 54.000 -0.149 0.000 0.826 193 D CB -0.301 40.429 40.800 -0.118 0.000 0.978 193 D HN 0.288 nan 8.370 nan 0.000 0.456 194 K N -0.117 120.061 120.400 -0.369 0.000 2.103 194 K HA -0.179 4.141 4.320 -0.001 0.000 0.207 194 K C 1.178 177.219 176.600 -0.933 0.000 1.048 194 K CA 1.196 57.106 56.287 -0.629 0.000 0.930 194 K CB -0.126 31.993 32.500 -0.634 0.000 0.716 194 K HN 0.187 nan 8.250 nan 0.000 0.444 195 Y N 0.268 120.364 120.300 -0.340 0.000 2.493 195 Y HA 0.137 4.687 4.550 -0.001 0.000 0.275 195 Y C -0.383 175.444 175.900 -0.123 0.000 1.183 195 Y CA -0.121 57.863 58.100 -0.192 0.000 1.258 195 Y CB -0.028 38.416 38.460 -0.027 0.000 1.108 195 Y HN 0.147 nan 8.280 nan 0.000 0.521 196 H N -1.246 117.862 119.070 0.063 0.000 2.692 196 H HA -0.145 4.411 4.556 -0.001 0.000 0.316 196 H C 0.358 175.722 175.328 0.059 0.000 1.176 196 H CA 0.609 56.683 56.048 0.042 0.000 1.142 196 H CB -1.714 28.069 29.762 0.033 0.000 1.475 196 H HN 0.286 nan 8.280 nan 0.000 0.423 197 V N 0.222 120.194 119.914 0.096 0.000 2.811 197 V HA 0.144 4.264 4.120 -0.001 0.000 0.302 197 V C 0.963 177.099 176.094 0.070 0.000 1.063 197 V CA 0.088 62.435 62.300 0.078 0.000 1.088 197 V CB 1.233 33.077 31.823 0.035 0.000 0.982 197 V HN 0.455 nan 8.190 nan 0.000 0.485 198 D N 4.077 124.518 120.400 0.068 0.000 2.667 198 D HA -0.121 4.518 4.640 -0.001 0.000 0.226 198 D C 1.020 177.353 176.300 0.055 0.000 1.137 198 D CA 1.650 55.686 54.000 0.060 0.000 0.855 198 D CB 0.322 41.155 40.800 0.055 0.000 1.194 198 D HN 0.779 nan 8.370 nan 0.000 0.492 199 N N 1.787 120.519 118.700 0.053 0.000 2.216 199 N HA -0.119 4.620 4.740 -0.001 0.000 0.183 199 N C 0.727 176.270 175.510 0.056 0.000 1.017 199 N CA 0.813 53.894 53.050 0.051 0.000 0.861 199 N CB 0.127 38.641 38.487 0.046 0.000 0.986 199 N HN 0.468 nan 8.380 nan 0.000 0.428 200 D N 0.946 121.379 120.400 0.055 0.000 2.117 200 D HA -0.093 4.547 4.640 -0.001 0.000 0.197 200 D C 1.979 178.325 176.300 0.076 0.000 0.987 200 D CA 0.701 54.737 54.000 0.061 0.000 0.829 200 D CB -0.317 40.515 40.800 0.052 0.000 0.961 200 D HN 0.227 nan 8.370 nan 0.000 0.460 201 L N 0.582 121.850 121.223 0.075 0.000 2.079 201 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 201 L C 2.395 179.334 176.870 0.114 0.000 1.081 201 L CA 1.187 56.084 54.840 0.094 0.000 0.752 201 L CB -0.263 41.839 42.059 0.072 0.000 0.896 201 L HN 0.019 nan 8.230 nan 0.000 0.433 202 K N -0.132 120.315 120.400 0.079 0.000 2.025 202 K HA -0.128 4.192 4.320 -0.001 0.000 0.207 202 K C 2.234 178.910 176.600 0.127 0.000 1.049 202 K CA 1.339 57.673 56.287 0.077 0.000 0.933 202 K CB -0.203 32.323 32.500 0.044 0.000 0.714 202 K HN 0.269 nan 8.250 nan 0.000 0.438 203 A N 1.806 124.689 122.820 0.106 0.000 1.902 203 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 203 A C 1.586 179.247 177.584 0.128 0.000 1.181 203 A CA 1.789 53.888 52.037 0.103 0.000 0.623 203 A CB -0.581 18.466 19.000 0.078 0.000 0.818 203 A HN 0.390 nan 8.150 nan 0.000 0.443 204 N N -2.093 116.689 118.700 0.135 0.000 2.422 204 N HA 0.141 4.881 4.740 -0.001 0.000 0.181 204 N C 0.047 175.654 175.510 0.162 0.000 1.080 204 N CA -0.333 52.793 53.050 0.127 0.000 0.893 204 N CB 0.069 38.615 38.487 0.097 0.000 0.973 204 N HN 0.464 nan 8.380 nan 0.000 0.456 205 F N 1.896 121.878 119.950 0.054 0.000 2.538 205 F HA 0.053 4.580 4.527 -0.001 0.000 0.371 205 F C 0.752 176.601 175.800 0.083 0.000 1.087 205 F CA 0.339 58.370 58.000 0.052 0.000 1.250 205 F CB 0.687 39.705 39.000 0.030 0.000 1.110 205 F HN -0.213 nan 8.300 nan 0.000 0.570 206 K N 7.340 127.387 120.400 -0.589 0.000 2.644 206 K HA 0.171 4.490 4.320 -0.001 0.000 0.198 206 K C 0.315 176.727 176.600 -0.313 0.000 1.113 206 K CA -0.205 55.976 56.287 -0.177 0.000 1.073 206 K CB 0.078 32.632 32.500 0.091 0.000 0.811 206 K HN 0.905 nan 8.250 nan 0.000 0.508 207 L N 1.272 121.786 121.223 -1.183 0.000 4.001 207 L HA -0.248 4.092 4.340 -0.001 0.000 0.413 207 L C -0.927 175.823 176.870 -0.200 0.000 1.185 207 L CA 0.384 54.859 54.840 -0.608 0.000 0.963 207 L CB -0.547 41.334 42.059 -0.297 0.000 1.976 207 L HN 0.070 nan 8.230 nan 0.000 0.939 208 L N 0.358 121.368 121.223 -0.356 0.000 2.421 208 L HA 0.340 4.679 4.340 -0.001 0.000 0.263 208 L C -0.773 175.829 176.870 -0.448 0.000 1.122 208 L CA -1.522 53.065 54.840 -0.423 0.000 0.804 208 L CB 0.042 41.909 42.059 -0.319 0.000 1.150 208 L HN -0.180 nan 8.230 nan 0.000 0.457 209 P HA -0.126 nan 4.420 nan 0.000 0.218 209 P C 0.644 177.834 177.300 -0.183 0.000 1.149 209 P CA 1.012 63.860 63.100 -0.420 0.000 0.817 209 P CB 0.185 31.507 31.700 -0.630 0.000 0.785 210 D N -0.950 119.341 120.400 -0.182 0.000 2.340 210 D HA -0.088 4.552 4.640 -0.001 0.000 0.220 210 D C 0.476 176.760 176.300 -0.028 0.000 1.039 210 D CA 0.225 54.187 54.000 -0.064 0.000 0.866 210 D CB -0.751 40.024 40.800 -0.042 0.000 0.913 210 D HN 0.189 nan 8.370 nan 0.000 0.523 211 Q N 0.712 120.485 119.800 -0.045 0.000 2.534 211 Q HA 0.228 4.567 4.340 -0.001 0.000 0.223 211 Q C 0.374 176.480 176.000 0.177 0.000 1.239 211 Q CA -0.267 55.567 55.803 0.051 0.000 0.936 211 Q CB 1.478 30.186 28.738 -0.051 0.000 1.457 211 Q HN 0.086 nan 8.270 nan 0.000 0.547 212 V N 1.031 121.019 119.914 0.124 0.000 3.570 212 V HA -0.103 4.017 4.120 -0.001 0.000 0.257 212 V C 1.934 178.082 176.094 0.090 0.000 1.272 212 V CA 0.577 62.941 62.300 0.108 0.000 1.079 212 V CB 0.324 32.176 31.823 0.049 0.000 0.829 212 V HN 0.670 nan 8.190 nan 0.000 0.454 213 E N 1.580 121.834 120.200 0.091 0.000 2.070 213 E HA -0.283 4.067 4.350 -0.001 0.000 0.197 213 E C 2.181 178.816 176.600 0.058 0.000 1.004 213 E CA 1.896 58.338 56.400 0.070 0.000 0.805 213 E CB -0.159 29.585 29.700 0.072 0.000 0.744 213 E HN 0.561 nan 8.360 nan 0.000 0.451 214 A N 0.600 123.464 122.820 0.074 0.000 1.972 214 A HA -0.122 4.198 4.320 -0.001 0.000 0.219 214 A C 2.156 179.688 177.584 -0.087 0.000 1.169 214 A CA 1.115 53.142 52.037 -0.017 0.000 0.635 214 A CB -0.461 18.497 19.000 -0.070 0.000 0.810 214 A HN 0.315 nan 8.150 nan 0.000 0.446 215 L N -1.240 119.945 121.223 -0.063 0.000 2.131 215 L HA -0.048 4.292 4.340 -0.001 0.000 0.206 215 L C 3.005 179.860 176.870 -0.025 0.000 1.087 215 L CA 0.793 55.596 54.840 -0.063 0.000 0.767 215 L CB -0.566 41.489 42.059 -0.005 0.000 0.917 215 L HN 0.394 nan 8.230 nan 0.000 0.441 216 A N 0.472 123.292 122.820 0.001 0.000 1.933 216 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 216 A C 2.536 180.132 177.584 0.021 0.000 1.175 216 A CA 1.650 53.691 52.037 0.008 0.000 0.628 216 A CB -0.538 18.473 19.000 0.019 0.000 0.814 216 A HN 0.377 nan 8.150 nan 0.000 0.444 217 A N -0.534 122.299 122.820 0.021 0.000 1.930 217 A HA 0.049 4.368 4.320 -0.001 0.000 0.217 217 A C 2.195 179.801 177.584 0.037 0.000 1.175 217 A CA 1.588 53.648 52.037 0.039 0.000 0.627 217 A CB -0.840 18.185 19.000 0.040 0.000 0.815 217 A HN 0.352 nan 8.150 nan 0.000 0.443 218 V N -0.668 119.241 119.914 -0.009 0.000 2.255 218 V HA -0.365 3.754 4.120 -0.001 0.000 0.247 218 V C 2.672 178.703 176.094 -0.104 0.000 1.051 218 V CA 2.263 64.522 62.300 -0.067 0.000 1.018 218 V CB -1.161 30.589 31.823 -0.121 0.000 0.641 218 V HN 0.717 nan 8.190 nan 0.000 0.445 219 C N -0.408 118.865 119.300 -0.045 0.000 2.446 219 C HA -0.113 4.347 4.460 -0.001 0.000 0.277 219 C C 2.817 177.910 174.990 0.171 0.000 1.275 219 C CA 1.242 60.280 59.018 0.032 0.000 1.727 219 C CB -0.790 26.959 27.740 0.014 0.000 2.010 219 C HN 0.568 nan 8.230 nan 0.000 0.486 220 K N 1.267 121.742 120.400 0.126 0.000 2.057 220 K HA -0.110 4.210 4.320 -0.001 0.000 0.207 220 K C 1.864 178.556 176.600 0.154 0.000 1.049 220 K CA 2.068 58.444 56.287 0.148 0.000 0.931 220 K CB -0.802 31.764 32.500 0.109 0.000 0.714 220 K HN 0.456 nan 8.250 nan 0.000 0.440 221 T N -0.383 114.258 114.554 0.147 0.000 2.746 221 T HA -0.165 4.184 4.350 -0.001 0.000 0.267 221 T C 1.322 176.160 174.700 0.231 0.000 1.039 221 T CA 1.525 63.736 62.100 0.186 0.000 1.142 221 T CB -0.532 68.476 68.868 0.234 0.000 0.866 221 T HN 0.551 nan 8.240 nan 0.000 0.444 222 W N 1.372 122.649 121.300 -0.038 0.000 2.363 222 W HA -0.048 4.612 4.660 -0.001 0.000 0.296 222 W C 1.619 178.207 176.519 0.114 0.000 1.212 222 W CA 0.372 57.702 57.345 -0.025 0.000 1.260 222 W CB -0.426 28.867 29.460 -0.277 0.000 1.131 222 W HN 0.027 nan 8.180 nan 0.000 0.530 223 L N 1.329 122.664 121.223 0.186 0.000 1.994 223 L HA -0.246 4.094 4.340 -0.001 0.000 0.208 223 L C 2.047 178.918 176.870 0.002 0.000 1.071 223 L CA 2.183 57.057 54.840 0.057 0.000 0.745 223 L CB -1.851 40.330 42.059 0.204 0.000 0.892 223 L HN 0.162 nan 8.230 nan 0.000 0.431 224 N N -1.009 117.721 118.700 0.051 0.000 2.258 224 N HA -0.254 4.485 4.740 -0.001 0.000 0.187 224 N C 1.672 177.176 175.510 -0.010 0.000 1.012 224 N CA 1.298 54.366 53.050 0.031 0.000 0.870 224 N CB 0.096 38.621 38.487 0.062 0.000 0.977 224 N HN 0.535 nan 8.380 nan 0.000 0.434 225 E N 0.482 120.662 120.200 -0.033 0.000 2.206 225 E HA -0.028 4.322 4.350 -0.001 0.000 0.195 225 E C 1.106 177.601 176.600 -0.175 0.000 0.935 225 E CA 0.427 56.797 56.400 -0.050 0.000 0.875 225 E CB 0.389 30.123 29.700 0.056 0.000 0.841 225 E HN 0.221 nan 8.360 nan 0.000 0.477 226 E N -0.393 119.598 120.200 -0.348 0.000 2.460 226 E HA 0.060 4.410 4.350 -0.001 0.000 0.200 226 E C -0.020 176.085 176.600 -0.825 0.000 1.011 226 E CA 0.332 56.375 56.400 -0.594 0.000 0.912 226 E CB 0.713 29.885 29.700 -0.880 0.000 0.953 226 E HN 0.362 nan 8.360 nan 0.000 0.494 227 H N -0.584 118.285 119.070 -0.335 0.000 3.038 227 H HA 0.308 4.863 4.556 -0.001 0.000 0.223 227 H C 0.858 176.100 175.328 -0.143 0.000 1.400 227 H CA -0.220 55.686 56.048 -0.236 0.000 1.153 227 H CB 0.327 29.929 29.762 -0.268 0.000 2.234 227 H HN -0.118 nan 8.280 nan 0.000 0.541 228 R N 0.145 120.606 120.500 -0.064 0.000 2.152 228 R HA -0.042 4.298 4.340 -0.001 0.000 0.232 228 R C 1.713 177.993 176.300 -0.035 0.000 1.117 228 R CA 1.327 57.403 56.100 -0.040 0.000 0.981 228 R CB 0.110 30.379 30.300 -0.051 0.000 0.870 228 R HN 0.356 nan 8.270 nan 0.000 0.451 229 G N 0.576 109.351 108.800 -0.041 0.000 3.284 229 G HA2 0.047 4.007 3.960 -0.001 0.000 0.236 229 G HA3 0.047 4.007 3.960 -0.001 0.000 0.236 229 G C 0.098 174.974 174.900 -0.041 0.000 1.158 229 G CA -0.471 44.605 45.100 -0.041 0.000 0.774 229 G HN 0.064 nan 8.290 nan 0.000 0.545 230 L N 0.502 121.704 121.223 -0.035 0.000 2.499 230 L HA 0.298 4.638 4.340 -0.001 0.000 0.273 230 L C -0.076 176.721 176.870 -0.121 0.000 1.195 230 L CA 0.020 54.819 54.840 -0.069 0.000 0.882 230 L CB 0.599 42.598 42.059 -0.101 0.000 1.133 230 L HN 0.142 nan 8.230 nan 0.000 0.483 231 Q N 5.268 124.991 119.800 -0.128 0.000 2.314 231 Q HA 0.519 4.859 4.340 -0.001 0.000 0.259 231 Q C -1.022 174.856 176.000 -0.204 0.000 0.951 231 Q CA -0.300 55.417 55.803 -0.142 0.000 0.909 231 Q CB 1.618 30.291 28.738 -0.108 0.000 1.236 231 Q HN 0.657 nan 8.270 nan 0.000 0.444 232 L N 1.492 122.578 121.223 -0.229 0.000 2.360 232 L HA 0.608 4.947 4.340 -0.001 0.000 0.271 232 L C -0.161 176.565 176.870 -0.240 0.000 1.057 232 L CA -0.563 54.118 54.840 -0.265 0.000 0.803 232 L CB 1.797 43.694 42.059 -0.269 0.000 1.207 232 L HN 0.544 nan 8.230 nan 0.000 0.445 233 T N 1.509 115.902 114.554 -0.269 0.000 2.965 233 T HA 0.372 4.722 4.350 -0.001 0.000 0.306 233 T C -0.426 174.028 174.700 -0.411 0.000 0.991 233 T CA -0.343 61.488 62.100 -0.447 0.000 1.001 233 T CB 0.466 69.034 68.868 -0.501 0.000 0.984 233 T HN 0.437 nan 8.240 nan 0.000 0.446 234 F N 0.596 120.488 119.950 -0.097 0.000 3.090 234 F HA -0.196 4.331 4.527 -0.001 0.000 0.282 234 F C 0.639 176.337 175.800 -0.170 0.000 0.923 234 F CA 0.225 58.138 58.000 -0.146 0.000 0.977 234 F CB -2.745 36.070 39.000 -0.307 0.000 0.954 234 F HN 0.495 nan 8.300 nan 0.000 0.695 235 T N -0.502 114.052 114.554 -0.000 0.000 2.886 235 T HA 0.573 4.923 4.350 -0.001 0.000 0.292 235 T C -0.089 174.600 174.700 -0.019 0.000 1.012 235 T CA -0.281 61.805 62.100 -0.023 0.000 0.982 235 T CB 2.194 71.047 68.868 -0.025 0.000 1.018 235 T HN 0.332 nan 8.240 nan 0.000 0.451 236 S N 2.711 118.397 115.700 -0.022 0.000 2.584 236 S HA 0.253 4.722 4.470 -0.001 0.000 0.273 236 S C 1.161 175.776 174.600 0.025 0.000 1.311 236 S CA -0.585 57.613 58.200 -0.003 0.000 1.034 236 S CB 0.667 63.862 63.200 -0.008 0.000 0.939 236 S HN 0.560 nan 8.310 nan 0.000 0.513 237 N N 2.280 121.000 118.700 0.032 0.000 2.104 237 N HA -0.159 4.580 4.740 -0.001 0.000 0.190 237 N C 1.565 177.139 175.510 0.108 0.000 1.024 237 N CA 1.569 54.663 53.050 0.074 0.000 0.853 237 N CB -0.497 38.020 38.487 0.051 0.000 1.008 237 N HN 0.832 nan 8.380 nan 0.000 0.424 238 K N 0.525 120.961 120.400 0.059 0.000 2.057 238 K HA -0.064 4.256 4.320 -0.001 0.000 0.207 238 K C 1.595 178.210 176.600 0.025 0.000 1.049 238 K CA 1.461 57.776 56.287 0.047 0.000 0.931 238 K CB -0.061 32.458 32.500 0.031 0.000 0.714 238 K HN 0.073 nan 8.250 nan 0.000 0.440 239 T N 0.782 115.321 114.554 -0.024 0.000 2.821 239 T HA -0.116 4.234 4.350 -0.001 0.000 0.267 239 T C 1.380 176.044 174.700 -0.059 0.000 1.046 239 T CA 1.164 63.179 62.100 -0.142 0.000 1.139 239 T CB -0.357 68.276 68.868 -0.392 0.000 0.871 239 T HN 0.264 nan 8.240 nan 0.000 0.454 240 F N 2.029 121.926 119.950 -0.089 0.000 2.095 240 F HA -0.145 4.382 4.527 -0.001 0.000 0.298 240 F C 2.250 178.064 175.800 0.023 0.000 1.104 240 F CA 0.945 58.932 58.000 -0.022 0.000 1.232 240 F CB -0.638 38.362 39.000 -0.001 0.000 0.987 240 F HN -0.095 nan 8.300 nan 0.000 0.475 241 V N -0.383 119.561 119.914 0.049 0.000 2.343 241 V HA -0.304 3.815 4.120 -0.001 0.000 0.247 241 V C 2.318 178.373 176.094 -0.065 0.000 1.051 241 V CA 2.349 64.643 62.300 -0.010 0.000 1.036 241 V CB -1.096 30.783 31.823 0.093 0.000 0.654 241 V HN 0.422 nan 8.190 nan 0.000 0.451 242 T N -0.164 114.364 114.554 -0.042 0.000 2.746 242 T HA -0.185 4.164 4.350 -0.001 0.000 0.267 242 T C 1.943 176.580 174.700 -0.105 0.000 1.039 242 T CA 1.498 63.573 62.100 -0.041 0.000 1.142 242 T CB -0.258 68.612 68.868 0.004 0.000 0.866 242 T HN 0.194 nan 8.240 nan 0.000 0.444 243 M N 0.451 119.955 119.600 -0.160 0.000 2.156 243 M HA 0.139 4.619 4.480 -0.001 0.000 0.264 243 M C 2.348 178.482 176.300 -0.276 0.000 1.067 243 M CA 1.300 56.440 55.300 -0.267 0.000 1.131 243 M CB -1.146 31.338 32.600 -0.194 0.000 1.368 243 M HN 0.298 nan 8.290 nan 0.000 0.416 244 M N -0.249 119.232 119.600 -0.199 0.000 2.106 244 M HA -0.170 4.309 4.480 -0.001 0.000 0.259 244 M C 2.217 178.505 176.300 -0.019 0.000 1.068 244 M CA 1.869 57.137 55.300 -0.054 0.000 1.100 244 M CB -1.090 31.409 32.600 -0.168 0.000 1.351 244 M HN 0.435 nan 8.290 nan 0.000 0.404 245 G N 0.246 109.006 108.800 -0.067 0.000 2.476 245 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.218 245 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.218 245 G C 1.600 176.473 174.900 -0.045 0.000 1.164 245 G CA 0.824 45.903 45.100 -0.034 0.000 0.768 245 G HN 0.422 nan 8.290 nan 0.000 0.560 246 R N -0.782 119.627 120.500 -0.153 0.000 2.096 246 R HA -0.005 4.335 4.340 -0.001 0.000 0.235 246 R C 2.379 178.571 176.300 -0.180 0.000 1.127 246 R CA 1.156 57.130 56.100 -0.211 0.000 0.968 246 R CB -0.447 29.626 30.300 -0.378 0.000 0.861 246 R HN 0.380 nan 8.270 nan 0.000 0.440 247 F N 0.864 120.796 119.950 -0.030 0.000 2.186 247 F HA -0.099 4.428 4.527 -0.001 0.000 0.299 247 F C 2.272 178.088 175.800 0.025 0.000 1.090 247 F CA 0.639 58.617 58.000 -0.037 0.000 1.307 247 F CB -0.652 38.354 39.000 0.009 0.000 1.019 247 F HN -0.020 nan 8.300 nan 0.000 0.489 248 L N -0.160 121.203 121.223 0.233 0.000 2.017 248 L HA -0.267 4.073 4.340 -0.001 0.000 0.208 248 L C 2.554 179.518 176.870 0.157 0.000 1.073 248 L CA 1.576 56.540 54.840 0.208 0.000 0.745 248 L CB -0.543 41.587 42.059 0.120 0.000 0.894 248 L HN 0.233 nan 8.230 nan 0.000 0.432 249 Q N -0.411 119.451 119.800 0.104 0.000 2.096 249 Q HA -0.293 4.047 4.340 -0.001 0.000 0.208 249 Q C 2.087 178.116 176.000 0.048 0.000 0.993 249 Q CA 2.326 58.188 55.803 0.099 0.000 0.862 249 Q CB -0.143 28.642 28.738 0.078 0.000 0.915 249 Q HN 0.663 nan 8.270 nan 0.000 0.416 250 A N -0.546 122.259 122.820 -0.025 0.000 1.933 250 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 250 A C 1.673 179.100 177.584 -0.262 0.000 1.175 250 A CA 1.286 53.240 52.037 -0.139 0.000 0.628 250 A CB -0.781 18.100 19.000 -0.199 0.000 0.814 250 A HN 0.529 nan 8.150 nan 0.000 0.444 251 Y N -0.884 119.292 120.300 -0.206 0.000 2.263 251 Y HA -0.081 4.469 4.550 -0.001 0.000 0.292 251 Y C 2.214 177.823 175.900 -0.485 0.000 1.130 251 Y CA 0.880 58.643 58.100 -0.562 0.000 1.179 251 Y CB -0.269 37.586 38.460 -1.008 0.000 0.998 251 Y HN 0.178 nan 8.280 nan 0.000 0.532 252 L N 0.209 121.427 121.223 -0.009 0.000 2.017 252 L HA -0.234 4.106 4.340 -0.001 0.000 0.208 252 L C 2.191 179.170 176.870 0.181 0.000 1.073 252 L CA 1.756 56.714 54.840 0.196 0.000 0.745 252 L CB -1.367 40.839 42.059 0.246 0.000 0.894 252 L HN 0.313 nan 8.230 nan 0.000 0.432 253 Q N -1.254 118.606 119.800 0.099 0.000 2.061 253 Q HA -0.187 4.152 4.340 -0.001 0.000 0.204 253 Q C 2.254 178.268 176.000 0.024 0.000 0.984 253 Q CA 2.025 57.870 55.803 0.070 0.000 0.846 253 Q CB -0.150 28.623 28.738 0.059 0.000 0.902 253 Q HN 0.458 nan 8.270 nan 0.000 0.421 254 S N 0.867 116.550 115.700 -0.028 0.000 2.359 254 S HA -0.188 4.281 4.470 -0.001 0.000 0.224 254 S C 1.547 176.167 174.600 0.033 0.000 1.035 254 S CA 1.350 59.526 58.200 -0.041 0.000 1.018 254 S CB -0.497 62.636 63.200 -0.112 0.000 0.876 254 S HN 0.380 nan 8.310 nan 0.000 0.448 255 F N 2.720 122.621 119.950 -0.081 0.000 2.065 255 F HA -0.178 4.349 4.527 -0.001 0.000 0.298 255 F C 2.309 178.122 175.800 0.021 0.000 1.112 255 F CA 1.384 59.382 58.000 -0.003 0.000 1.212 255 F CB -0.831 38.212 39.000 0.071 0.000 0.975 255 F HN 0.175 nan 8.300 nan 0.000 0.476 256 A N -0.295 122.524 122.820 -0.002 0.000 2.119 256 A HA -0.038 4.282 4.320 -0.001 0.000 0.217 256 A C 0.965 178.484 177.584 -0.109 0.000 1.153 256 A CA 0.930 52.893 52.037 -0.123 0.000 0.692 256 A CB -0.764 18.265 19.000 0.048 0.000 0.799 256 A HN 0.616 nan 8.150 nan 0.000 0.458 257 E N -1.261 118.892 120.200 -0.077 0.000 2.389 257 E HA -0.162 4.187 4.350 -0.001 0.000 0.243 257 E C -0.118 176.441 176.600 -0.068 0.000 1.154 257 E CA 0.516 56.873 56.400 -0.070 0.000 0.723 257 E CB -2.445 27.206 29.700 -0.081 0.000 1.261 257 E HN 0.821 nan 8.360 nan 0.000 0.390 258 V N -0.063 119.815 119.914 -0.059 0.000 2.427 258 V HA 0.750 4.870 4.120 -0.001 0.000 0.286 258 V C 0.166 176.172 176.094 -0.148 0.000 1.034 258 V CA 0.700 62.928 62.300 -0.120 0.000 0.893 258 V CB 1.899 33.661 31.823 -0.102 0.000 0.982 258 V HN 0.310 nan 8.190 nan 0.000 0.452 259 T N 3.239 117.652 114.554 -0.236 0.000 2.912 259 T HA 0.643 4.993 4.350 -0.001 0.000 0.299 259 T C -1.252 173.283 174.700 -0.276 0.000 1.052 259 T CA -0.452 61.555 62.100 -0.155 0.000 0.996 259 T CB 1.361 70.178 68.868 -0.086 0.000 1.070 259 T HN 0.629 nan 8.240 nan 0.000 0.465 260 Y N 1.321 121.641 120.300 0.033 0.000 2.342 260 Y HA 0.490 5.040 4.550 -0.001 0.000 0.338 260 Y C 0.871 176.824 175.900 0.088 0.000 0.965 260 Y CA -1.041 57.096 58.100 0.062 0.000 1.159 260 Y CB 1.534 40.015 38.460 0.035 0.000 1.157 260 Y HN 0.674 nan 8.280 nan 0.000 0.486 261 K N 3.512 123.992 120.400 0.132 0.000 2.489 261 K HA -0.057 4.263 4.320 -0.001 0.000 0.278 261 K C 0.087 176.646 176.600 -0.069 0.000 1.000 261 K CA 0.578 56.803 56.287 -0.103 0.000 1.012 261 K CB 0.090 32.468 32.500 -0.203 0.000 0.903 261 K HN 0.887 nan 8.250 nan 0.000 0.485 262 H N 1.254 120.334 119.070 0.016 0.000 3.415 262 H HA -0.184 4.372 4.556 -0.001 0.000 0.213 262 H C -0.629 174.501 175.328 -0.330 0.000 1.091 262 H CA 0.997 56.962 56.048 -0.137 0.000 1.182 262 H CB -1.510 28.140 29.762 -0.186 0.000 1.160 262 H HN 0.693 nan 8.280 nan 0.000 0.319 263 H N 0.825 119.951 119.070 0.093 0.000 2.317 263 H HA 0.162 4.717 4.556 -0.001 0.000 0.231 263 H C 0.523 175.880 175.328 0.048 0.000 1.442 263 H CA -0.276 55.813 56.048 0.069 0.000 1.336 263 H CB 1.097 30.898 29.762 0.066 0.000 1.533 263 H HN 0.223 nan 8.280 nan 0.000 0.522 264 E N 3.598 123.840 120.200 0.070 0.000 2.366 264 E HA 0.021 4.371 4.350 -0.001 0.000 0.266 264 E C -1.560 175.063 176.600 0.038 0.000 1.015 264 E CA -1.367 55.057 56.400 0.041 0.000 0.906 264 E CB 1.532 31.238 29.700 0.009 0.000 0.979 264 E HN 0.273 nan 8.360 nan 0.000 0.443 265 P HA -0.097 nan 4.420 nan 0.000 0.220 265 P C 1.251 178.513 177.300 -0.062 0.000 1.152 265 P CA 1.227 64.331 63.100 0.006 0.000 0.812 265 P CB -0.015 31.690 31.700 0.008 0.000 0.792 266 T N -3.591 110.920 114.554 -0.072 0.000 2.867 266 T HA 0.072 4.421 4.350 -0.001 0.000 0.268 266 T C 1.703 176.289 174.700 -0.190 0.000 1.057 266 T CA 1.276 63.273 62.100 -0.173 0.000 1.136 266 T CB -1.553 67.316 68.868 0.002 0.000 0.874 266 T HN 0.256 nan 8.240 nan 0.000 0.466 267 G N 0.388 109.133 108.800 -0.092 0.000 2.160 267 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.251 267 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.251 267 G C 0.160 175.010 174.900 -0.084 0.000 1.008 267 G CA -0.012 45.036 45.100 -0.086 0.000 0.724 267 G HN 0.833 nan 8.290 nan 0.000 0.514 268 C N -0.925 118.354 119.300 -0.034 0.000 3.108 268 C HA 1.061 5.521 4.460 -0.001 0.000 0.321 268 C C 0.550 175.574 174.990 0.056 0.000 1.357 268 C CA 0.140 59.157 59.018 -0.002 0.000 1.562 268 C CB 1.701 29.488 27.740 0.078 0.000 2.003 268 C HN 1.559 nan 8.230 nan 0.000 0.460 269 A N 0.400 123.271 122.820 0.084 0.000 2.593 269 A HA 0.848 5.167 4.320 -0.001 0.000 0.290 269 A C -2.175 175.538 177.584 0.215 0.000 1.126 269 A CA -0.297 51.841 52.037 0.168 0.000 0.695 269 A CB 0.809 19.973 19.000 0.273 0.000 1.290 269 A HN 0.603 nan 8.150 nan 0.000 0.414 270 L N 1.004 122.398 121.223 0.284 0.000 2.280 270 L HA 0.475 4.815 4.340 -0.001 0.000 0.287 270 L C -1.006 176.200 176.870 0.560 0.000 1.023 270 L CA -0.252 54.807 54.840 0.364 0.000 0.819 270 L CB 0.911 43.120 42.059 0.251 0.000 1.212 270 L HN 0.743 nan 8.230 nan 0.000 0.420 271 W N 6.291 127.781 121.300 0.316 0.000 2.376 271 W HA 0.451 5.110 4.660 -0.000 0.000 0.312 271 W C -0.891 175.755 176.519 0.213 0.000 1.060 271 W CA -1.554 55.961 57.345 0.283 0.000 1.221 271 W CB 1.203 30.737 29.460 0.124 0.000 1.281 271 W HN 0.359 nan 8.180 nan 0.000 0.456 272 L N 8.080 129.325 121.223 0.037 0.000 2.401 272 L HA 0.161 4.501 4.340 -0.001 0.000 0.283 272 L C 1.228 177.710 176.870 -0.645 0.000 1.151 272 L CA 0.451 55.002 54.840 -0.481 0.000 0.942 272 L CB -0.532 41.311 42.059 -0.360 0.000 1.283 272 L HN 0.699 nan 8.230 nan 0.000 0.442 273 H N 2.347 120.866 119.070 -0.917 0.000 2.448 273 H HA 0.221 4.776 4.556 -0.001 0.000 0.292 273 H C 0.814 175.721 175.328 -0.703 0.000 1.035 273 H CA 0.555 55.708 56.048 -1.492 0.000 1.349 273 H CB -0.176 28.554 29.762 -1.720 0.000 1.425 273 H HN 0.573 nan 8.280 nan 0.000 0.539 274 R N -1.013 119.060 120.500 -0.711 0.000 3.641 274 R HA -0.189 4.151 4.340 -0.001 0.000 0.286 274 R C -0.138 176.031 176.300 -0.217 0.000 1.153 274 R CA 0.578 56.462 56.100 -0.360 0.000 0.775 274 R CB -2.506 27.668 30.300 -0.210 0.000 1.215 274 R HN 0.536 nan 8.270 nan 0.000 0.474 275 C N -0.953 118.265 119.300 -0.137 0.000 2.791 275 C HA 0.306 4.766 4.460 -0.001 0.000 0.270 275 C C 1.820 176.716 174.990 -0.156 0.000 1.257 275 C CA 0.534 59.354 59.018 -0.330 0.000 1.699 275 C CB 0.244 27.261 27.740 -1.204 0.000 1.904 275 C HN 0.650 nan 8.230 nan 0.000 0.603 276 A N -0.366 122.451 122.820 -0.005 0.000 2.606 276 A HA 0.264 4.584 4.320 -0.001 0.000 0.290 276 A C 1.398 178.964 177.584 -0.029 0.000 1.174 276 A CA 0.037 52.075 52.037 0.001 0.000 0.958 276 A CB -0.173 18.865 19.000 0.063 0.000 1.194 276 A HN 0.525 nan 8.150 nan 0.000 0.526 277 E N -0.272 119.894 120.200 -0.057 0.000 2.201 277 E HA 0.219 4.568 4.350 -0.001 0.000 0.193 277 E C -0.062 176.515 176.600 -0.039 0.000 0.957 277 E CA 0.492 56.859 56.400 -0.054 0.000 0.858 277 E CB 0.254 29.908 29.700 -0.077 0.000 0.816 277 E HN 0.526 nan 8.360 nan 0.000 0.475 278 I N 2.224 122.769 120.570 -0.042 0.000 2.406 278 I HA 0.214 4.383 4.170 -0.001 0.000 0.290 278 I C -0.413 175.687 176.117 -0.028 0.000 0.999 278 I CA -0.788 60.494 61.300 -0.031 0.000 1.124 278 I CB 1.659 39.642 38.000 -0.030 0.000 1.289 278 I HN -0.021 nan 8.210 nan 0.000 0.441 279 E N 3.960 124.150 120.200 -0.018 0.000 2.585 279 E HA 0.193 4.543 4.350 -0.001 0.000 0.252 279 E C 1.166 177.757 176.600 -0.015 0.000 0.981 279 E CA 1.554 57.947 56.400 -0.013 0.000 0.943 279 E CB 0.242 29.939 29.700 -0.005 0.000 0.923 279 E HN 0.839 nan 8.360 nan 0.000 0.486 280 G N 3.706 112.496 108.800 -0.018 0.000 2.184 280 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.264 280 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.264 280 G C 0.229 175.115 174.900 -0.023 0.000 0.975 280 G CA 0.460 45.550 45.100 -0.018 0.000 0.642 280 G HN 0.569 nan 8.290 nan 0.000 0.536 281 E N 0.259 120.441 120.200 -0.031 0.000 2.156 281 E HA 0.625 4.975 4.350 -0.001 0.000 0.279 281 E C 0.144 176.712 176.600 -0.054 0.000 0.965 281 E CA -0.764 55.618 56.400 -0.030 0.000 0.789 281 E CB 0.503 30.187 29.700 -0.027 0.000 1.098 281 E HN 0.331 nan 8.360 nan 0.000 0.397 282 L N 3.947 125.152 121.223 -0.030 0.000 2.331 282 L HA 0.513 4.852 4.340 -0.001 0.000 0.275 282 L C -0.131 176.758 176.870 0.031 0.000 1.022 282 L CA -0.836 53.981 54.840 -0.038 0.000 0.812 282 L CB 1.590 43.671 42.059 0.037 0.000 1.257 282 L HN 0.399 nan 8.230 nan 0.000 0.435 283 K N 1.188 121.612 120.400 0.039 0.000 2.259 283 K HA 0.497 4.817 4.320 -0.001 0.000 0.252 283 K C -0.467 176.339 176.600 0.344 0.000 0.936 283 K CA -0.748 55.631 56.287 0.154 0.000 0.810 283 K CB 2.018 34.595 32.500 0.129 0.000 1.143 283 K HN 0.753 nan 8.250 nan 0.000 0.427 284 C N 0.614 120.099 119.300 0.308 0.000 2.590 284 C HA 0.321 4.781 4.460 -0.001 0.000 0.354 284 C C 1.780 176.912 174.990 0.236 0.000 1.622 284 C CA -0.884 58.301 59.018 0.280 0.000 2.050 284 C CB -0.397 27.437 27.740 0.158 0.000 1.960 284 C HN 0.708 nan 8.230 nan 0.000 0.550 285 L N 0.416 121.557 121.223 -0.137 0.000 2.265 285 L HA -0.036 4.304 4.340 -0.001 0.000 0.215 285 L C 2.436 179.293 176.870 -0.023 0.000 1.117 285 L CA 1.756 56.412 54.840 -0.306 0.000 0.782 285 L CB -2.140 39.715 42.059 -0.339 0.000 0.914 285 L HN 0.794 nan 8.230 nan 0.000 0.441 286 H N -0.616 118.323 119.070 -0.218 0.000 2.491 286 H HA 0.084 4.640 4.556 -0.001 0.000 0.290 286 H C 1.714 177.083 175.328 0.069 0.000 1.050 286 H CA 0.942 56.823 56.048 -0.278 0.000 1.309 286 H CB 0.031 29.582 29.762 -0.352 0.000 1.392 286 H HN 0.416 nan 8.280 nan 0.000 0.554 287 G N 0.183 109.164 108.800 0.302 0.000 2.157 287 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.248 287 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.248 287 G C 0.283 175.299 174.900 0.192 0.000 0.979 287 G CA 0.372 45.655 45.100 0.305 0.000 0.650 287 G HN 0.577 nan 8.290 nan 0.000 0.529 288 S N -0.179 115.617 115.700 0.160 0.000 2.608 288 S HA 0.742 5.211 4.470 -0.001 0.000 0.291 288 S C 0.404 175.048 174.600 0.073 0.000 1.146 288 S CA -0.448 57.801 58.200 0.081 0.000 1.043 288 S CB 2.349 65.557 63.200 0.013 0.000 1.037 288 S HN 1.721 nan 8.310 nan 0.000 0.520 289 I N 0.439 121.031 120.570 0.037 0.000 2.872 289 I HA 0.232 4.402 4.170 -0.001 0.000 0.291 289 I C -0.134 176.002 176.117 0.031 0.000 1.216 289 I CA -0.004 61.316 61.300 0.033 0.000 1.424 289 I CB 0.033 38.040 38.000 0.011 0.000 1.351 289 I HN 0.673 nan 8.210 nan 0.000 0.592 290 M N 6.572 126.204 119.600 0.054 0.000 2.216 290 M HA 0.391 4.871 4.480 -0.001 0.000 0.356 290 M C -0.452 175.866 176.300 0.030 0.000 1.205 290 M CA -0.530 54.804 55.300 0.057 0.000 1.122 290 M CB 1.015 33.681 32.600 0.110 0.000 1.571 290 M HN 0.457 nan 8.290 nan 0.000 0.464 291 I N 2.609 123.189 120.570 0.017 0.000 2.519 291 I HA 0.146 4.315 4.170 -0.001 0.000 0.287 291 I C 0.177 176.305 176.117 0.018 0.000 1.047 291 I CA -0.318 60.987 61.300 0.007 0.000 1.381 291 I CB 0.550 38.545 38.000 -0.008 0.000 1.417 291 I HN 0.683 nan 8.210 nan 0.000 0.540 292 N N 5.277 123.985 118.700 0.014 0.000 2.518 292 N HA 0.183 4.923 4.740 -0.001 0.000 0.266 292 N C -0.376 175.152 175.510 0.030 0.000 1.196 292 N CA 0.249 53.310 53.050 0.019 0.000 0.947 292 N CB 0.831 39.326 38.487 0.014 0.000 1.098 292 N HN 0.366 nan 8.380 nan 0.000 0.450 293 K N 1.038 121.467 120.400 0.048 0.000 2.508 293 K HA 0.210 4.529 4.320 -0.001 0.000 0.260 293 K C -1.112 175.543 176.600 0.091 0.000 0.949 293 K CA -0.674 55.657 56.287 0.073 0.000 0.834 293 K CB 2.316 34.894 32.500 0.129 0.000 1.365 293 K HN 0.599 nan 8.250 nan 0.000 0.437 294 E N 2.008 122.261 120.200 0.089 0.000 2.259 294 E HA 0.095 4.444 4.350 -0.001 0.000 0.281 294 E C -1.127 175.587 176.600 0.190 0.000 1.027 294 E CA -0.295 56.169 56.400 0.108 0.000 0.838 294 E CB 0.832 30.570 29.700 0.064 0.000 1.066 294 E HN 0.504 nan 8.360 nan 0.000 0.401 295 H N 4.514 123.631 119.070 0.078 0.000 2.800 295 H HA 0.331 4.886 4.556 -0.001 0.000 0.322 295 H C -1.101 174.257 175.328 0.050 0.000 0.979 295 H CA -1.168 54.937 56.048 0.096 0.000 1.277 295 H CB 1.251 31.144 29.762 0.218 0.000 1.484 295 H HN 0.449 nan 8.280 nan 0.000 0.512 296 V N 5.047 124.923 119.914 -0.063 0.000 2.383 296 V HA 0.480 4.599 4.120 -0.001 0.000 0.275 296 V C -0.069 175.866 176.094 -0.264 0.000 1.036 296 V CA -0.486 61.728 62.300 -0.142 0.000 0.889 296 V CB 0.585 32.378 31.823 -0.050 0.000 0.985 296 V HN 0.538 nan 8.190 nan 0.000 0.459 297 I N 3.820 124.217 120.570 -0.287 0.000 2.750 297 I HA 0.716 4.885 4.170 -0.001 0.000 0.308 297 I C 0.195 176.236 176.117 -0.126 0.000 1.016 297 I CA -0.578 60.573 61.300 -0.248 0.000 1.098 297 I CB 2.230 40.064 38.000 -0.277 0.000 1.279 297 I HN 0.706 nan 8.210 nan 0.000 0.454 331 I N 1.943 122.476 120.570 -0.063 0.000 2.377 331 I HA 0.452 4.622 4.170 -0.001 0.000 0.293 331 I C -0.145 175.929 176.117 -0.072 0.000 0.987 331 I CA -0.701 60.560 61.300 -0.064 0.000 1.185 331 I CB 2.172 40.127 38.000 -0.075 0.000 1.341 331 I HN 0.416 nan 8.210 nan 0.000 0.455 332 S N 5.020 120.694 115.700 -0.044 0.000 2.461 332 S HA 0.343 4.813 4.470 -0.001 0.000 0.322 332 S C -0.324 174.269 174.600 -0.011 0.000 1.063 332 S CA -0.699 57.484 58.200 -0.029 0.000 1.120 332 S CB 0.129 63.322 63.200 -0.013 0.000 0.968 332 S HN 0.442 nan 8.310 nan 0.000 0.467 333 N N 2.554 121.256 118.700 0.003 0.000 2.500 333 N HA 0.138 4.878 4.740 -0.001 0.000 0.236 333 N C 0.964 176.517 175.510 0.073 0.000 1.022 333 N CA -0.138 52.940 53.050 0.047 0.000 0.935 333 N CB 1.357 39.905 38.487 0.102 0.000 1.147 333 N HN 0.656 nan 8.380 nan 0.000 0.512 334 T N -2.694 111.887 114.554 0.044 0.000 3.129 334 T HA 0.034 4.384 4.350 -0.001 0.000 0.251 334 T C 0.586 175.309 174.700 0.038 0.000 1.117 334 T CA 0.102 62.227 62.100 0.043 0.000 1.034 334 T CB 0.124 69.007 68.868 0.025 0.000 0.968 334 T HN 0.126 nan 8.240 nan 0.000 0.526 335 D N 1.076 121.499 120.400 0.037 0.000 2.696 335 D HA 0.507 5.147 4.640 -0.001 0.000 0.269 335 D C 0.523 176.829 176.300 0.010 0.000 1.319 335 D CA -0.454 53.559 54.000 0.021 0.000 0.826 335 D CB 0.115 40.922 40.800 0.012 0.000 1.086 335 D HN 0.534 nan 8.370 nan 0.000 0.481 336 A N 0.526 123.359 122.820 0.022 0.000 2.346 336 A HA 0.703 5.022 4.320 -0.001 0.000 0.252 336 A C 0.159 177.685 177.584 -0.097 0.000 1.089 336 A CA -0.261 51.730 52.037 -0.076 0.000 0.797 336 A CB 0.579 19.593 19.000 0.024 0.000 1.047 336 A HN 0.196 nan 8.150 nan 0.000 0.494 337 R N -0.420 119.926 120.500 -0.256 0.000 2.621 337 R HA 0.477 4.817 4.340 -0.001 0.000 0.284 337 R C -0.977 175.238 176.300 -0.142 0.000 0.998 337 R CA -0.307 55.739 56.100 -0.089 0.000 0.895 337 R CB 0.948 31.288 30.300 0.067 0.000 1.195 337 R HN 1.030 nan 8.270 nan 0.000 0.450 338 C N -0.840 118.490 119.300 0.051 0.000 2.667 338 C HA 0.600 5.060 4.460 -0.001 0.000 0.323 338 C C 1.195 176.242 174.990 0.094 0.000 1.214 338 C CA -1.199 57.914 59.018 0.160 0.000 1.721 338 C CB 1.252 29.100 27.740 0.181 0.000 2.275 338 C HN 0.982 nan 8.230 nan 0.000 0.491 339 C N 2.248 121.620 119.300 0.121 0.000 2.634 339 C HA 0.197 4.657 4.460 -0.001 0.000 0.417 339 C C 2.010 177.015 174.990 0.026 0.000 1.334 339 C CA 0.791 59.874 59.018 0.107 0.000 1.829 339 C CB -0.253 27.593 27.740 0.177 0.000 2.665 339 C HN 1.130 nan 8.230 nan 0.000 0.614 340 V N 5.857 125.727 119.914 -0.073 0.000 2.594 340 V HA -0.134 3.986 4.120 -0.001 0.000 0.253 340 V C 2.216 178.156 176.094 -0.256 0.000 1.069 340 V CA 2.123 64.305 62.300 -0.196 0.000 1.082 340 V CB -0.930 30.721 31.823 -0.287 0.000 0.680 340 V HN 0.973 nan 8.190 nan 0.000 0.469 341 H N -0.583 118.401 119.070 -0.144 0.000 2.546 341 H HA 0.003 4.559 4.556 -0.001 0.000 0.277 341 H C 1.040 176.335 175.328 -0.056 0.000 1.004 341 H CA 1.164 57.142 56.048 -0.116 0.000 1.231 341 H CB 0.128 29.794 29.762 -0.161 0.000 1.382 341 H HN 0.547 nan 8.280 nan 0.000 0.580 342 D N 0.200 120.626 120.400 0.044 0.000 2.363 342 D HA 0.127 4.767 4.640 -0.001 0.000 0.214 342 D C 1.880 178.156 176.300 -0.042 0.000 1.093 342 D CA 0.074 54.068 54.000 -0.010 0.000 0.837 342 D CB 0.309 41.089 40.800 -0.033 0.000 0.948 342 D HN 0.240 nan 8.370 nan 0.000 0.507 343 A N 0.776 123.571 122.820 -0.043 0.000 2.070 343 A HA 0.027 4.346 4.320 -0.001 0.000 0.220 343 A C 2.040 179.601 177.584 -0.039 0.000 1.159 343 A CA 1.506 53.518 52.037 -0.042 0.000 0.656 343 A CB -0.057 18.910 19.000 -0.055 0.000 0.800 343 A HN 0.210 nan 8.150 nan 0.000 0.453 344 A N -1.861 120.935 122.820 -0.040 0.000 2.345 344 A HA 0.384 4.704 4.320 -0.001 0.000 0.225 344 A C 0.659 178.215 177.584 -0.047 0.000 1.243 344 A CA -0.029 51.986 52.037 -0.036 0.000 0.875 344 A CB -0.603 18.381 19.000 -0.027 0.000 0.929 344 A HN 0.442 nan 8.150 nan 0.000 0.502 345 C N 0.783 120.041 119.300 -0.071 0.000 2.459 345 C HA 0.489 4.948 4.460 -0.001 0.000 0.374 345 C C -2.114 172.800 174.990 -0.127 0.000 1.241 345 C CA -1.100 57.855 59.018 -0.107 0.000 2.352 345 C CB 0.649 28.292 27.740 -0.161 0.000 2.490 345 C HN 0.356 nan 8.230 nan 0.000 0.583 346 P HA 0.131 nan 4.420 nan 0.000 0.267 346 P C -0.525 176.620 177.300 -0.259 0.000 1.201 346 P CA 0.350 63.363 63.100 -0.145 0.000 0.775 346 P CB 0.321 31.940 31.700 -0.135 0.000 0.854 347 A N 2.977 125.662 122.820 -0.226 0.000 2.567 347 A HA 0.075 4.394 4.320 -0.001 0.000 0.240 347 A C 1.127 178.145 177.584 -0.944 0.000 1.053 347 A CA 0.583 52.357 52.037 -0.438 0.000 0.755 347 A CB -1.082 17.832 19.000 -0.142 0.000 0.978 347 A HN 0.735 nan 8.150 nan 0.000 0.507 348 N N -0.528 117.115 118.700 -1.761 0.000 2.829 348 N HA -0.152 4.588 4.740 -0.001 0.000 0.250 348 N C -0.322 174.413 175.510 -1.290 0.000 1.090 348 N CA 1.813 53.737 53.050 -1.876 0.000 0.781 348 N CB -1.401 36.235 38.487 -1.419 0.000 1.124 348 N HN 0.868 nan 8.380 nan 0.000 0.559 349 Q N -0.653 118.470 119.800 -1.129 0.000 2.345 349 Q HA 0.592 4.931 4.340 -0.001 0.000 0.268 349 Q C -0.841 174.580 176.000 -0.966 0.000 1.054 349 Q CA -0.592 54.719 55.803 -0.820 0.000 0.835 349 Q CB 1.142 29.651 28.738 -0.381 0.000 1.339 349 Q HN 0.182 nan 8.270 nan 0.000 0.447 350 F N 0.458 120.189 119.950 -0.364 0.000 2.507 350 F HA 0.325 4.852 4.527 -0.001 0.000 0.325 350 F C 0.637 176.248 175.800 -0.314 0.000 1.116 350 F CA -0.858 56.837 58.000 -0.508 0.000 0.930 350 F CB 1.765 40.040 39.000 -1.208 0.000 1.146 350 F HN 0.462 nan 8.300 nan 0.000 0.447 351 S N 1.098 116.795 115.700 -0.005 0.000 2.624 351 S HA 0.367 4.836 4.470 -0.001 0.000 0.263 351 S C 1.354 176.042 174.600 0.148 0.000 1.287 351 S CA -0.154 58.085 58.200 0.064 0.000 0.990 351 S CB 1.201 64.441 63.200 0.065 0.000 0.950 351 S HN 0.903 nan 8.310 nan 0.000 0.561 352 G N -0.134 108.761 108.800 0.159 0.000 2.625 352 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.214 352 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.214 352 G C 0.966 175.971 174.900 0.175 0.000 1.132 352 G CA 0.125 45.337 45.100 0.187 0.000 0.782 352 G HN 0.743 nan 8.290 nan 0.000 0.538 353 K N 0.124 120.609 120.400 0.142 0.000 2.374 353 K HA 0.211 4.531 4.320 -0.001 0.000 0.202 353 K C 0.893 177.550 176.600 0.096 0.000 1.040 353 K CA -0.234 56.106 56.287 0.088 0.000 1.085 353 K CB 0.789 33.282 32.500 -0.013 0.000 0.873 353 K HN 0.157 nan 8.250 nan 0.000 0.539 354 S N 0.415 116.230 115.700 0.193 0.000 2.584 354 S HA -0.015 4.454 4.470 -0.001 0.000 0.270 354 S C 1.386 176.165 174.600 0.298 0.000 1.346 354 S CA -0.609 57.728 58.200 0.230 0.000 1.018 354 S CB 0.560 63.861 63.200 0.168 0.000 0.899 354 S HN 0.508 nan 8.310 nan 0.000 0.542 355 C N 1.424 120.840 119.300 0.193 0.000 2.696 355 C HA 0.587 5.047 4.460 -0.001 0.000 0.264 355 C C 1.785 176.849 174.990 0.123 0.000 1.288 355 C CA -0.089 58.970 59.018 0.068 0.000 1.717 355 C CB -1.215 26.255 27.740 -0.450 0.000 1.893 355 C HN 1.347 nan 8.230 nan 0.000 0.577 356 G N 0.602 109.431 108.800 0.048 0.000 2.176 356 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.253 356 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.253 356 G C -0.064 174.737 174.900 -0.166 0.000 0.979 356 G CA 0.432 45.359 45.100 -0.288 0.000 0.641 356 G HN 0.691 nan 8.290 nan 0.000 0.530 357 M N 0.161 119.775 119.600 0.024 0.000 2.216 357 M HA 0.724 5.203 4.480 -0.001 0.000 0.356 357 M C -0.718 175.630 176.300 0.080 0.000 1.205 357 M CA -0.657 54.617 55.300 -0.042 0.000 1.122 357 M CB 0.559 33.095 32.600 -0.107 0.000 1.571 357 M HN 0.352 nan 8.290 nan 0.000 0.464 358 F N 5.022 124.776 119.950 -0.326 0.000 2.622 358 F HA 0.526 5.053 4.527 -0.000 0.000 0.318 358 F C -2.393 173.119 175.800 -0.481 0.000 1.135 358 F CA -0.897 56.937 58.000 -0.277 0.000 1.015 358 F CB 1.235 40.223 39.000 -0.021 0.000 1.275 358 F HN 0.430 nan 8.300 nan 0.000 0.457 359 F N 4.253 123.704 119.950 -0.832 0.000 2.449 359 F HA 0.376 4.903 4.527 -0.000 0.000 0.342 359 F C 1.099 176.352 175.800 -0.912 0.000 1.127 359 F CA -0.606 57.053 58.000 -0.569 0.000 0.975 359 F CB 1.794 40.661 39.000 -0.222 0.000 1.146 359 F HN 0.479 nan 8.300 nan 0.000 0.444 360 S N 1.068 116.622 115.700 -0.244 0.000 2.402 360 S HA -0.098 4.371 4.470 -0.001 0.000 0.229 360 S C 0.428 175.047 174.600 0.033 0.000 1.021 360 S CA 0.990 59.220 58.200 0.051 0.000 0.974 360 S CB -0.300 63.083 63.200 0.304 0.000 0.800 360 S HN 0.680 nan 8.310 nan 0.000 0.484 361 E N -0.164 120.053 120.200 0.028 0.000 2.325 361 E HA 0.435 4.785 4.350 -0.001 0.000 0.248 361 E C 0.572 177.163 176.600 -0.015 0.000 0.912 361 E CA -0.409 55.999 56.400 0.013 0.000 0.782 361 E CB 1.120 30.829 29.700 0.015 0.000 1.264 361 E HN 0.128 nan 8.360 nan 0.000 0.417 362 G N 2.973 111.761 108.800 -0.021 0.000 2.408 362 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.217 362 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.217 362 G C 1.387 176.243 174.900 -0.073 0.000 1.150 362 G CA 0.867 45.940 45.100 -0.045 0.000 0.776 362 G HN 0.577 nan 8.290 nan 0.000 0.542 363 A N 0.863 123.660 122.820 -0.038 0.000 1.877 363 A HA -0.042 4.278 4.320 -0.001 0.000 0.216 363 A C 2.203 179.766 177.584 -0.036 0.000 1.186 363 A CA 2.207 54.227 52.037 -0.029 0.000 0.620 363 A CB -0.445 18.550 19.000 -0.009 0.000 0.822 363 A HN 0.399 nan 8.150 nan 0.000 0.443 364 K N -0.334 120.043 120.400 -0.039 0.000 2.057 364 K HA -0.068 4.251 4.320 -0.001 0.000 0.207 364 K C 2.118 178.664 176.600 -0.089 0.000 1.049 364 K CA 1.278 57.542 56.287 -0.038 0.000 0.931 364 K CB -0.357 32.127 32.500 -0.027 0.000 0.714 364 K HN 0.364 nan 8.250 nan 0.000 0.440 365 A N 0.916 123.623 122.820 -0.189 0.000 1.883 365 A HA -0.277 4.042 4.320 -0.001 0.000 0.217 365 A C 2.122 179.631 177.584 -0.125 0.000 1.186 365 A CA 1.917 53.736 52.037 -0.363 0.000 0.624 365 A CB -0.739 17.654 19.000 -1.012 0.000 0.822 365 A HN 0.576 nan 8.150 nan 0.000 0.444 366 Q N -0.428 119.314 119.800 -0.095 0.000 2.119 366 Q HA -0.109 4.231 4.340 -0.001 0.000 0.201 366 Q C 1.922 177.927 176.000 0.008 0.000 0.972 366 Q CA 1.689 57.482 55.803 -0.016 0.000 0.847 366 Q CB -0.246 28.466 28.738 -0.044 0.000 0.903 366 Q HN 0.389 nan 8.270 nan 0.000 0.433 367 V N 1.040 120.953 119.914 -0.000 0.000 2.282 367 V HA -0.349 3.770 4.120 -0.001 0.000 0.249 367 V C 2.341 178.432 176.094 -0.006 0.000 1.057 367 V CA 2.012 64.332 62.300 0.034 0.000 1.032 367 V CB -1.111 30.750 31.823 0.063 0.000 0.645 367 V HN 0.563 nan 8.190 nan 0.000 0.447 368 A N -0.937 121.848 122.820 -0.059 0.000 1.930 368 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 368 A C 2.013 179.443 177.584 -0.256 0.000 1.175 368 A CA 1.699 53.640 52.037 -0.161 0.000 0.627 368 A CB -0.667 18.180 19.000 -0.255 0.000 0.815 368 A HN 0.494 nan 8.150 nan 0.000 0.443 369 F N 0.142 119.964 119.950 -0.215 0.000 2.186 369 F HA -0.069 4.458 4.527 -0.001 0.000 0.299 369 F C 2.308 177.984 175.800 -0.207 0.000 1.090 369 F CA 1.643 59.480 58.000 -0.272 0.000 1.307 369 F CB -0.104 38.693 39.000 -0.338 0.000 1.019 369 F HN 0.099 nan 8.300 nan 0.000 0.489 370 K N -0.216 120.141 120.400 -0.071 0.000 2.097 370 K HA -0.213 4.107 4.320 -0.001 0.000 0.206 370 K C 2.235 178.641 176.600 -0.324 0.000 1.049 370 K CA 1.040 57.145 56.287 -0.303 0.000 0.933 370 K CB -0.261 31.854 32.500 -0.641 0.000 0.717 370 K HN 0.169 nan 8.250 nan 0.000 0.442 371 Q N 1.240 120.944 119.800 -0.160 0.000 2.050 371 Q HA -0.177 4.163 4.340 -0.001 0.000 0.202 371 Q C 2.098 178.132 176.000 0.057 0.000 0.980 371 Q CA 1.435 57.257 55.803 0.031 0.000 0.840 371 Q CB -0.158 28.605 28.738 0.043 0.000 0.898 371 Q HN 0.255 nan 8.270 nan 0.000 0.424 372 I N 1.230 121.793 120.570 -0.013 0.000 2.286 372 I HA -0.201 3.969 4.170 -0.001 0.000 0.245 372 I C 2.427 178.651 176.117 0.177 0.000 1.104 372 I CA 1.494 62.831 61.300 0.061 0.000 1.397 372 I CB -0.372 37.608 38.000 -0.034 0.000 1.072 372 I HN 0.145 nan 8.210 nan 0.000 0.417 373 K N 0.568 121.044 120.400 0.126 0.000 2.057 373 K HA -0.170 4.150 4.320 -0.001 0.000 0.207 373 K C 2.067 178.719 176.600 0.087 0.000 1.049 373 K CA 1.534 57.904 56.287 0.138 0.000 0.931 373 K CB -0.276 32.299 32.500 0.124 0.000 0.714 373 K HN 0.387 nan 8.250 nan 0.000 0.440 374 A N 0.432 123.307 122.820 0.092 0.000 1.930 374 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 374 A C 1.959 179.634 177.584 0.153 0.000 1.175 374 A CA 1.055 53.164 52.037 0.120 0.000 0.627 374 A CB -0.722 18.421 19.000 0.239 0.000 0.815 374 A HN 0.508 nan 8.150 nan 0.000 0.443 375 F N 0.188 120.174 119.950 0.059 0.000 2.134 375 F HA -0.150 4.376 4.527 -0.001 0.000 0.299 375 F C 2.288 178.141 175.800 0.088 0.000 1.097 375 F CA 2.027 60.064 58.000 0.061 0.000 1.264 375 F CB -0.226 38.812 39.000 0.063 0.000 1.001 375 F HN 0.145 nan 8.300 nan 0.000 0.479 376 M N -0.367 119.391 119.600 0.263 0.000 2.132 376 M HA -0.239 4.240 4.480 -0.001 0.000 0.263 376 M C 2.177 178.602 176.300 0.208 0.000 1.065 376 M CA 1.705 57.188 55.300 0.306 0.000 1.122 376 M CB -0.540 32.295 32.600 0.392 0.000 1.365 376 M HN 0.175 nan 8.290 nan 0.000 0.411 377 Q N -0.075 119.683 119.800 -0.071 0.000 2.124 377 Q HA -0.134 4.205 4.340 -0.001 0.000 0.202 377 Q C 2.156 178.123 176.000 -0.056 0.000 0.977 377 Q CA 1.631 57.254 55.803 -0.300 0.000 0.850 377 Q CB -0.254 28.260 28.738 -0.374 0.000 0.901 377 Q HN 0.587 nan 8.270 nan 0.000 0.429 378 A N 0.372 123.145 122.820 -0.079 0.000 1.968 378 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 378 A C 1.883 179.351 177.584 -0.193 0.000 1.169 378 A CA 0.743 52.708 52.037 -0.120 0.000 0.638 378 A CB -0.216 18.690 19.000 -0.157 0.000 0.812 378 A HN 0.315 nan 8.150 nan 0.000 0.446 379 L N -1.972 119.085 121.223 -0.276 0.000 2.209 379 L HA 0.175 4.515 4.340 -0.001 0.000 0.207 379 L C -0.065 176.435 176.870 -0.617 0.000 1.094 379 L CA 1.256 55.799 54.840 -0.496 0.000 0.790 379 L CB -0.686 40.992 42.059 -0.636 0.000 0.932 379 L HN 0.437 nan 8.230 nan 0.000 0.447 380 Y N 0.424 120.766 120.300 0.070 0.000 2.495 380 Y HA 0.378 4.928 4.550 -0.000 0.000 0.362 380 Y C -1.578 174.461 175.900 0.231 0.000 0.956 380 Y CA -2.162 56.018 58.100 0.134 0.000 1.127 380 Y CB -0.011 38.532 38.460 0.138 0.000 1.173 380 Y HN 0.104 nan 8.280 nan 0.000 0.639 381 P HA -0.107 nan 4.420 nan 0.000 0.222 381 P C 0.306 177.727 177.300 0.201 0.000 1.147 381 P CA 1.419 64.623 63.100 0.174 0.000 0.790 381 P CB 0.522 32.263 31.700 0.069 0.000 0.780 382 N N -0.610 118.190 118.700 0.166 0.000 2.275 382 N HA 0.199 4.938 4.740 -0.001 0.000 0.236 382 N C 0.174 175.722 175.510 0.063 0.000 1.154 382 N CA -0.217 52.898 53.050 0.109 0.000 0.866 382 N CB 0.392 38.924 38.487 0.075 0.000 1.093 382 N HN 0.043 nan 8.380 nan 0.000 0.515 383 A N 0.693 123.528 122.820 0.025 0.000 2.546 383 A HA 0.009 4.329 4.320 -0.001 0.000 0.243 383 A C 1.229 178.717 177.584 -0.161 0.000 1.063 383 A CA 0.194 52.135 52.037 -0.160 0.000 0.757 383 A CB 0.436 19.119 19.000 -0.527 0.000 0.991 383 A HN 0.282 nan 8.150 nan 0.000 0.503 384 Q N 0.779 120.511 119.800 -0.112 0.000 2.137 384 Q HA 0.052 4.392 4.340 -0.001 0.000 0.198 384 Q C 0.711 176.652 176.000 -0.099 0.000 0.960 384 Q CA 1.475 57.233 55.803 -0.074 0.000 0.847 384 Q CB 0.013 28.723 28.738 -0.047 0.000 0.915 384 Q HN 0.944 nan 8.270 nan 0.000 0.448 385 T N -4.857 109.609 114.554 -0.146 0.000 2.883 385 T HA 0.626 4.976 4.350 -0.001 0.000 0.301 385 T C 0.487 175.090 174.700 -0.162 0.000 1.158 385 T CA -0.287 61.747 62.100 -0.111 0.000 1.007 385 T CB 2.023 70.846 68.868 -0.075 0.000 1.186 385 T HN 0.300 nan 8.240 nan 0.000 0.499 386 G N 0.455 109.243 108.800 -0.020 0.000 2.201 386 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.212 386 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.212 386 G C 0.561 175.571 174.900 0.182 0.000 0.994 386 G CA 0.460 45.600 45.100 0.066 0.000 0.644 386 G HN 0.964 nan 8.290 nan 0.000 0.508 387 H N 0.266 119.403 119.070 0.113 0.000 2.491 387 H HA 0.145 4.700 4.556 -0.001 0.000 0.290 387 H C 2.598 177.987 175.328 0.102 0.000 1.050 387 H CA 0.764 56.880 56.048 0.113 0.000 1.309 387 H CB 0.295 30.110 29.762 0.088 0.000 1.392 387 H HN 0.422 nan 8.280 nan 0.000 0.554 388 G N -1.006 107.886 108.800 0.153 0.000 3.042 388 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.212 388 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.212 388 G C -0.288 174.461 174.900 -0.252 0.000 1.166 388 G CA -0.191 44.838 45.100 -0.119 0.000 0.767 388 G HN 0.330 nan 8.290 nan 0.000 0.546 389 H N -0.734 118.364 119.070 0.048 0.000 2.487 389 H HA 0.509 5.065 4.556 -0.001 0.000 0.333 389 H C -0.594 174.893 175.328 0.264 0.000 1.114 389 H CA -0.563 55.557 56.048 0.120 0.000 1.310 389 H CB 2.253 32.078 29.762 0.105 0.000 1.462 389 H HN 0.100 nan 8.280 nan 0.000 0.516 390 L N 3.840 125.329 121.223 0.445 0.000 2.296 390 L HA 0.286 4.625 4.340 -0.001 0.000 0.286 390 L C -1.043 176.056 176.870 0.382 0.000 1.023 390 L CA -0.401 54.685 54.840 0.409 0.000 0.812 390 L CB 0.819 43.127 42.059 0.416 0.000 1.223 390 L HN 0.599 nan 8.230 nan 0.000 0.421 391 L N 7.508 128.918 121.223 0.310 0.000 2.361 391 L HA 0.396 4.736 4.340 -0.001 0.000 0.278 391 L C -0.497 176.487 176.870 0.191 0.000 1.113 391 L CA -0.058 54.927 54.840 0.242 0.000 0.849 391 L CB 0.473 42.664 42.059 0.220 0.000 1.155 391 L HN 0.948 nan 8.230 nan 0.000 0.452 392 M N 6.307 125.929 119.600 0.037 0.000 2.550 392 M HA 0.678 5.158 4.480 -0.001 0.000 0.292 392 M C -2.892 173.178 176.300 -0.383 0.000 1.221 392 M CA -1.967 53.090 55.300 -0.405 0.000 0.873 392 M CB 2.341 34.806 32.600 -0.226 0.000 1.727 392 M HN 0.190 nan 8.290 nan 0.000 0.459 393 P HA 0.266 nan 4.420 nan 0.000 0.284 393 P C -0.389 176.734 177.300 -0.296 0.000 1.253 393 P CA -0.443 62.469 63.100 -0.313 0.000 0.800 393 P CB 1.617 33.190 31.700 -0.211 0.000 0.961 394 L N 1.355 122.460 121.223 -0.197 0.000 2.554 394 L HA 0.211 4.551 4.340 -0.001 0.000 0.225 394 L C 1.083 177.853 176.870 -0.166 0.000 1.104 394 L CA 0.503 55.255 54.840 -0.146 0.000 0.866 394 L CB -0.041 41.996 42.059 -0.036 0.000 1.047 394 L HN 0.348 nan 8.230 nan 0.000 0.468 395 R N -0.629 119.717 120.500 -0.256 0.000 2.574 395 R HA 0.405 4.744 4.340 -0.001 0.000 0.288 395 R C -0.634 175.319 176.300 -0.578 0.000 1.004 395 R CA -0.614 55.307 56.100 -0.298 0.000 0.895 395 R CB 1.995 32.183 30.300 -0.187 0.000 1.191 395 R HN 0.088 nan 8.270 nan 0.000 0.444 396 C N -0.288 118.654 119.300 -0.598 0.000 2.566 396 C HA 0.418 4.878 4.460 -0.001 0.000 0.401 396 C C 1.748 176.531 174.990 -0.345 0.000 2.232 396 C CA -0.688 57.833 59.018 -0.830 0.000 1.808 396 C CB 0.490 27.822 27.740 -0.681 0.000 2.068 396 C HN 0.892 nan 8.230 nan 0.000 0.441 397 E N -0.266 119.829 120.200 -0.175 0.000 2.150 397 E HA -0.102 4.248 4.350 -0.001 0.000 0.193 397 E C 2.103 178.623 176.600 -0.133 0.000 0.985 397 E CA 1.676 58.025 56.400 -0.085 0.000 0.814 397 E CB -0.248 29.438 29.700 -0.023 0.000 0.752 397 E HN 0.705 nan 8.360 nan 0.000 0.466 398 C N 2.094 121.259 119.300 -0.226 0.000 2.425 398 C HA -0.091 4.368 4.460 -0.001 0.000 0.277 398 C C 1.649 176.501 174.990 -0.230 0.000 1.280 398 C CA 0.809 59.643 59.018 -0.307 0.000 1.744 398 C CB -1.045 26.295 27.740 -0.666 0.000 1.989 398 C HN 0.507 nan 8.230 nan 0.000 0.491 399 N N 0.365 118.923 118.700 -0.238 0.000 2.401 399 N HA 0.025 4.765 4.740 -0.001 0.000 0.264 399 N C 0.740 176.159 175.510 -0.153 0.000 1.238 399 N CA 0.658 53.473 53.050 -0.391 0.000 0.889 399 N CB -0.630 37.589 38.487 -0.446 0.000 1.196 399 N HN 0.550 nan 8.380 nan 0.000 0.511 400 S N -0.131 115.513 115.700 -0.093 0.000 2.423 400 S HA -0.018 4.452 4.470 -0.001 0.000 0.231 400 S C 0.626 175.243 174.600 0.028 0.000 1.014 400 S CA 0.513 58.687 58.200 -0.043 0.000 0.965 400 S CB -0.174 63.006 63.200 -0.034 0.000 0.785 400 S HN 0.265 nan 8.310 nan 0.000 0.495 401 K N 2.259 122.706 120.400 0.078 0.000 2.156 401 K HA 0.336 4.655 4.320 -0.001 0.000 0.271 401 K C -1.997 174.699 176.600 0.160 0.000 0.995 401 K CA -2.429 53.931 56.287 0.121 0.000 0.890 401 K CB 1.250 33.820 32.500 0.117 0.000 1.073 401 K HN -0.036 nan 8.250 nan 0.000 0.454 402 P HA -0.149 nan 4.420 nan 0.000 0.219 402 P C 0.662 177.900 177.300 -0.104 0.000 1.146 402 P CA 1.095 64.163 63.100 -0.053 0.000 0.808 402 P CB 0.209 31.756 31.700 -0.254 0.000 0.779 403 G N 0.415 109.171 108.800 -0.074 0.000 3.518 403 G HA2 -0.000 3.959 3.960 -0.001 0.000 0.273 403 G HA3 -0.000 3.959 3.960 -0.001 0.000 0.273 403 G C 0.564 175.384 174.900 -0.133 0.000 1.199 403 G CA -0.319 44.696 45.100 -0.140 0.000 0.899 403 G HN 0.416 nan 8.290 nan 0.000 0.533 404 H N -0.492 118.570 119.070 -0.014 0.000 2.929 404 H HA 0.346 4.901 4.556 -0.001 0.000 0.358 404 H C 0.460 175.797 175.328 0.015 0.000 1.111 404 H CA -0.137 55.925 56.048 0.024 0.000 1.409 404 H CB 0.726 30.537 29.762 0.081 0.000 1.373 404 H HN 0.059 nan 8.280 nan 0.000 0.610 405 A N 3.941 126.832 122.820 0.117 0.000 2.546 405 A HA 0.189 4.509 4.320 -0.001 0.000 0.243 405 A C -2.040 175.631 177.584 0.145 0.000 1.063 405 A CA -1.064 51.009 52.037 0.061 0.000 0.757 405 A CB -0.643 18.415 19.000 0.097 0.000 0.991 405 A HN 0.632 nan 8.150 nan 0.000 0.503 406 P HA 0.298 nan 4.420 nan 0.000 0.266 406 P C -0.656 176.676 177.300 0.054 0.000 1.193 406 P CA 0.567 63.599 63.100 -0.113 0.000 0.770 406 P CB 0.125 31.741 31.700 -0.141 0.000 0.836 407 F N 0.537 120.511 119.950 0.039 0.000 2.629 407 F HA 0.654 5.181 4.527 -0.001 0.000 0.316 407 F C -1.294 174.467 175.800 -0.066 0.000 1.081 407 F CA -1.520 56.471 58.000 -0.015 0.000 0.954 407 F CB 0.323 39.309 39.000 -0.024 0.000 1.337 407 F HN -0.048 nan 8.300 nan 0.000 0.474 408 L N 1.382 122.713 121.223 0.179 0.000 2.448 408 L HA 0.881 5.221 4.340 -0.001 0.000 0.258 408 L C 0.960 177.799 176.870 -0.052 0.000 1.104 408 L CA 0.497 55.338 54.840 0.001 0.000 0.800 408 L CB 0.595 42.660 42.059 0.010 0.000 1.241 408 L HN 1.184 nan 8.230 nan 0.000 0.472 409 G N 0.731 109.302 108.800 -0.382 0.000 2.512 409 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.240 409 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.240 409 G C -0.080 174.246 174.900 -0.955 0.000 1.246 409 G CA 0.073 44.673 45.100 -0.834 0.000 0.919 409 G HN 0.759 nan 8.290 nan 0.000 0.577 410 R N 0.475 120.679 120.500 -0.494 0.000 2.539 410 R HA 0.437 4.777 4.340 -0.001 0.000 0.275 410 R C 0.715 177.015 176.300 0.000 0.000 1.077 410 R CA -0.043 55.953 56.100 -0.174 0.000 1.097 410 R CB 0.344 30.635 30.300 -0.015 0.000 1.018 410 R HN 0.484 nan 8.270 nan 0.000 0.483 411 Q N 3.389 123.201 119.800 0.019 0.000 2.179 411 Q HA 0.265 4.605 4.340 -0.001 0.000 0.213 411 Q C -0.610 175.429 176.000 0.064 0.000 0.833 411 Q CA 0.089 55.907 55.803 0.024 0.000 0.990 411 Q CB 0.597 29.300 28.738 -0.058 0.000 1.132 411 Q HN 0.477 nan 8.270 nan 0.000 0.493 412 L N -0.496 120.752 121.223 0.042 0.000 2.479 412 L HA 0.498 4.838 4.340 -0.001 0.000 0.255 412 L C -2.595 174.250 176.870 -0.041 0.000 1.026 412 L CA -2.430 52.395 54.840 -0.025 0.000 0.842 412 L CB 1.960 43.969 42.059 -0.084 0.000 1.444 412 L HN -0.290 nan 8.230 nan 0.000 0.409 413 P HA -0.034 nan 4.420 nan 0.000 0.262 413 P C -0.887 176.478 177.300 0.108 0.000 1.182 413 P CA 0.118 63.195 63.100 -0.039 0.000 0.761 413 P CB 0.407 32.041 31.700 -0.109 0.000 0.795 414 K N 3.329 123.814 120.400 0.141 0.000 2.414 414 K HA 0.160 4.480 4.320 -0.001 0.000 0.272 414 K C -0.457 176.307 176.600 0.274 0.000 0.993 414 K CA -0.149 56.246 56.287 0.181 0.000 0.964 414 K CB 0.146 32.764 32.500 0.197 0.000 0.925 414 K HN 0.407 nan 8.250 nan 0.000 0.487 415 L N 3.491 124.867 121.223 0.255 0.000 2.319 415 L HA 0.362 4.702 4.340 -0.001 0.000 0.281 415 L C -1.298 175.741 176.870 0.281 0.000 1.005 415 L CA -0.185 54.806 54.840 0.251 0.000 0.828 415 L CB 1.761 44.037 42.059 0.361 0.000 1.227 415 L HN 0.658 nan 8.230 nan 0.000 0.415 416 T N 5.269 119.941 114.554 0.196 0.000 2.921 416 T HA 0.459 4.809 4.350 -0.001 0.000 0.297 416 T C -2.798 172.045 174.700 0.240 0.000 1.013 416 T CA -1.071 61.225 62.100 0.326 0.000 0.990 416 T CB 1.950 71.084 68.868 0.444 0.000 1.023 416 T HN 0.359 nan 8.240 nan 0.000 0.447 417 P HA 0.478 nan 4.420 nan 0.000 0.281 417 P C -1.218 176.235 177.300 0.256 0.000 1.252 417 P CA -0.540 62.619 63.100 0.099 0.000 0.778 417 P CB 0.423 32.104 31.700 -0.032 0.000 0.895 418 F N 1.503 121.318 119.950 -0.225 0.000 2.482 418 F HA 0.510 5.037 4.527 -0.001 0.000 0.331 418 F C 0.832 176.549 175.800 -0.139 0.000 1.115 418 F CA -1.446 56.349 58.000 -0.340 0.000 0.955 418 F CB 1.312 39.724 39.000 -0.979 0.000 1.136 418 F HN 0.306 nan 8.300 nan 0.000 0.452 419 A N 4.228 127.083 122.820 0.058 0.000 2.462 419 A HA 0.448 4.768 4.320 -0.001 0.000 0.243 419 A C -0.281 177.457 177.584 0.257 0.000 1.076 419 A CA -0.329 51.776 52.037 0.114 0.000 0.773 419 A CB -0.019 19.009 19.000 0.046 0.000 1.010 419 A HN 0.776 nan 8.150 nan 0.000 0.493 420 L N 3.807 125.163 121.223 0.223 0.000 2.328 420 L HA 0.115 4.455 4.340 -0.001 0.000 0.280 420 L C 1.743 178.684 176.870 0.118 0.000 1.111 420 L CA -0.037 54.925 54.840 0.204 0.000 0.909 420 L CB 0.360 42.485 42.059 0.109 0.000 1.277 420 L HN 1.086 nan 8.230 nan 0.000 0.433 421 S N 2.054 117.829 115.700 0.125 0.000 2.444 421 S HA -0.294 4.176 4.470 -0.001 0.000 0.225 421 S C 1.285 175.913 174.600 0.046 0.000 1.042 421 S CA 1.946 60.190 58.200 0.073 0.000 1.132 421 S CB -0.579 62.664 63.200 0.071 0.000 1.099 421 S HN 0.741 nan 8.310 nan 0.000 0.417 422 N N 2.379 121.101 118.700 0.037 0.000 2.635 422 N HA 0.182 4.922 4.740 -0.001 0.000 0.191 422 N C 1.557 177.072 175.510 0.009 0.000 1.155 422 N CA 0.556 53.616 53.050 0.018 0.000 0.927 422 N CB -0.365 38.129 38.487 0.010 0.000 0.976 422 N HN 0.651 nan 8.380 nan 0.000 0.448 423 A N 0.748 123.576 122.820 0.013 0.000 2.172 423 A HA -0.118 4.202 4.320 -0.001 0.000 0.216 423 A C 1.846 179.429 177.584 -0.001 0.000 1.154 423 A CA 1.075 53.114 52.037 0.002 0.000 0.701 423 A CB -0.083 18.920 19.000 0.006 0.000 0.789 423 A HN 0.300 nan 8.150 nan 0.000 0.465 424 E N -0.948 119.256 120.200 0.007 0.000 2.340 424 E HA -0.040 4.310 4.350 -0.001 0.000 0.194 424 E C 0.695 177.296 176.600 0.002 0.000 0.996 424 E CA 0.241 56.644 56.400 0.005 0.000 0.869 424 E CB 0.031 29.738 29.700 0.010 0.000 0.835 424 E HN 0.589 nan 8.360 nan 0.000 0.493 425 D N 0.254 120.655 120.400 0.002 0.000 2.400 425 D HA -0.028 4.612 4.640 -0.001 0.000 0.242 425 D C -0.488 175.810 176.300 -0.004 0.000 1.077 425 D CA 0.403 54.403 54.000 -0.000 0.000 0.943 425 D CB 0.154 40.955 40.800 0.001 0.000 0.882 425 D HN 0.018 nan 8.370 nan 0.000 0.529 426 L N 0.177 121.396 121.223 -0.007 0.000 2.309 426 L HA 0.258 4.598 4.340 -0.001 0.000 0.282 426 L C -0.082 176.782 176.870 -0.010 0.000 1.036 426 L CA -0.919 53.914 54.840 -0.012 0.000 0.806 426 L CB 1.563 43.610 42.059 -0.020 0.000 1.220 426 L HN -0.170 nan 8.230 nan 0.000 0.429 427 D N 2.272 122.666 120.400 -0.010 0.000 2.402 427 D HA 0.221 4.860 4.640 -0.001 0.000 0.235 427 D C 0.960 177.255 176.300 -0.008 0.000 1.226 427 D CA -0.015 53.981 54.000 -0.006 0.000 0.918 427 D CB 1.558 42.355 40.800 -0.005 0.000 1.043 427 D HN 0.577 nan 8.370 nan 0.000 0.506 428 A N 4.047 126.865 122.820 -0.003 0.000 2.042 428 A HA -0.229 4.091 4.320 -0.001 0.000 0.222 428 A C 1.671 179.257 177.584 0.003 0.000 1.167 428 A CA 1.470 53.505 52.037 -0.003 0.000 0.649 428 A CB -0.174 18.847 19.000 0.035 0.000 0.809 428 A HN 0.573 nan 8.150 nan 0.000 0.457 429 D N -0.413 119.991 120.400 0.007 0.000 2.312 429 D HA -0.034 4.606 4.640 -0.001 0.000 0.211 429 D C 1.562 177.862 176.300 -0.000 0.000 0.964 429 D CA 0.364 54.368 54.000 0.007 0.000 0.877 429 D CB -0.151 40.653 40.800 0.007 0.000 0.924 429 D HN 0.362 nan 8.370 nan 0.000 0.515 430 L N 0.424 121.643 121.223 -0.006 0.000 2.492 430 L HA 0.152 4.491 4.340 -0.001 0.000 0.223 430 L C 0.483 177.345 176.870 -0.014 0.000 1.132 430 L CA 0.465 55.300 54.840 -0.009 0.000 0.850 430 L CB 0.137 42.189 42.059 -0.011 0.000 0.966 430 L HN -0.095 nan 8.230 nan 0.000 0.454 431 I N -0.807 119.752 120.570 -0.017 0.000 2.354 431 I HA 0.057 4.227 4.170 -0.001 0.000 0.292 431 I C 1.090 177.194 176.117 -0.022 0.000 0.989 431 I CA -0.041 61.243 61.300 -0.026 0.000 1.188 431 I CB 1.884 39.858 38.000 -0.043 0.000 1.342 431 I HN -0.075 nan 8.210 nan 0.000 0.457 432 S N 1.714 117.402 115.700 -0.020 0.000 2.526 432 S HA 0.070 4.540 4.470 -0.001 0.000 0.220 432 S C 0.491 175.077 174.600 -0.024 0.000 1.017 432 S CA -0.370 57.820 58.200 -0.016 0.000 0.930 432 S CB 0.020 63.213 63.200 -0.012 0.000 0.856 432 S HN 0.655 nan 8.310 nan 0.000 0.497 433 D N 2.641 123.023 120.400 -0.030 0.000 2.363 433 D HA 0.128 4.768 4.640 -0.001 0.000 0.263 433 D C 0.703 176.977 176.300 -0.044 0.000 1.258 433 D CA 0.018 53.996 54.000 -0.037 0.000 0.907 433 D CB 0.840 41.621 40.800 -0.033 0.000 1.107 433 D HN -0.078 nan 8.370 nan 0.000 0.495 434 K N 2.213 122.585 120.400 -0.047 0.000 2.152 434 K HA -0.089 4.231 4.320 -0.001 0.000 0.206 434 K C 1.936 178.506 176.600 -0.050 0.000 1.048 434 K CA 0.512 56.774 56.287 -0.041 0.000 0.933 434 K CB -0.425 32.056 32.500 -0.032 0.000 0.721 434 K HN 0.287 nan 8.250 nan 0.000 0.447 435 S N 0.755 116.401 115.700 -0.090 0.000 2.359 435 S HA -0.104 4.366 4.470 -0.001 0.000 0.224 435 S C 2.134 176.793 174.600 0.099 0.000 1.035 435 S CA 1.370 59.516 58.200 -0.091 0.000 1.018 435 S CB -0.220 62.899 63.200 -0.135 0.000 0.876 435 S HN 0.041 nan 8.310 nan 0.000 0.448 436 V N 1.816 121.749 119.914 0.032 0.000 2.358 436 V HA -0.094 4.026 4.120 -0.001 0.000 0.246 436 V C 2.203 178.268 176.094 -0.049 0.000 1.047 436 V CA 1.124 63.435 62.300 0.018 0.000 1.035 436 V CB -0.628 31.187 31.823 -0.014 0.000 0.658 436 V HN 0.340 nan 8.190 nan 0.000 0.452 437 L N 0.526 121.681 121.223 -0.113 0.000 2.131 437 L HA -0.079 4.261 4.340 -0.001 0.000 0.210 437 L C 2.651 179.325 176.870 -0.328 0.000 1.092 437 L CA 2.073 56.720 54.840 -0.322 0.000 0.759 437 L CB -1.772 40.104 42.059 -0.306 0.000 0.903 437 L HN 0.340 nan 8.230 nan 0.000 0.435 438 A N -1.238 121.564 122.820 -0.030 0.000 1.917 438 A HA -0.233 4.087 4.320 -0.001 0.000 0.219 438 A C 2.541 180.205 177.584 0.134 0.000 1.182 438 A CA 2.234 54.363 52.037 0.154 0.000 0.633 438 A CB -0.630 18.534 19.000 0.273 0.000 0.819 438 A HN 0.458 nan 8.150 nan 0.000 0.448 439 S N -0.737 115.000 115.700 0.062 0.000 2.387 439 S HA -0.064 4.405 4.470 -0.001 0.000 0.226 439 S C 1.884 176.469 174.600 -0.025 0.000 1.026 439 S CA 1.133 59.353 58.200 0.035 0.000 0.972 439 S CB -0.360 62.846 63.200 0.011 0.000 0.814 439 S HN 0.352 nan 8.310 nan 0.000 0.477 440 V N 1.898 121.739 119.914 -0.121 0.000 2.287 440 V HA -0.245 3.875 4.120 -0.001 0.000 0.248 440 V C 1.954 177.976 176.094 -0.121 0.000 1.053 440 V CA 1.950 64.160 62.300 -0.150 0.000 1.027 440 V CB -0.918 30.767 31.823 -0.231 0.000 0.646 440 V HN 0.607 nan 8.190 nan 0.000 0.447 441 H N -1.523 117.449 119.070 -0.164 0.000 2.428 441 H HA 0.009 4.565 4.556 -0.001 0.000 0.296 441 H C 0.496 175.471 175.328 -0.588 0.000 1.062 441 H CA 1.010 56.813 56.048 -0.408 0.000 1.350 441 H CB 0.097 29.497 29.762 -0.603 0.000 1.403 441 H HN 0.478 nan 8.280 nan 0.000 0.533 442 H N 0.250 119.396 119.070 0.127 0.000 2.569 442 H HA 0.146 4.702 4.556 -0.000 0.000 0.247 442 H C -2.500 172.856 175.328 0.045 0.000 1.346 442 H CA -2.195 53.900 56.048 0.078 0.000 1.502 442 H CB 0.801 30.608 29.762 0.075 0.000 1.512 442 H HN 0.282 nan 8.280 nan 0.000 0.502 443 P HA 0.297 nan 4.420 nan 0.000 0.220 443 P C -0.430 176.926 177.300 0.094 0.000 1.806 443 P CA 0.044 63.191 63.100 0.079 0.000 0.976 443 P CB -0.059 31.673 31.700 0.053 0.000 1.952 444 A N 2.247 125.125 122.820 0.096 0.000 2.566 444 A HA 0.607 4.927 4.320 -0.001 0.000 0.297 444 A C -1.685 175.932 177.584 0.054 0.000 1.059 444 A CA -0.511 51.581 52.037 0.092 0.000 0.691 444 A CB 1.152 20.179 19.000 0.046 0.000 1.282 444 A HN 0.119 nan 8.150 nan 0.000 0.401 445 L N 1.915 123.193 121.223 0.091 0.000 2.334 445 L HA 0.570 4.909 4.340 -0.001 0.000 0.273 445 L C 0.117 176.897 176.870 -0.150 0.000 1.013 445 L CA -0.602 54.229 54.840 -0.014 0.000 0.816 445 L CB 1.387 43.522 42.059 0.126 0.000 1.278 445 L HN 0.676 nan 8.230 nan 0.000 0.431 446 I N 2.663 123.041 120.570 -0.319 0.000 2.496 446 I HA 0.237 4.406 4.170 -0.001 0.000 0.285 446 I C -0.386 175.387 176.117 -0.574 0.000 1.080 446 I CA -0.177 60.826 61.300 -0.495 0.000 1.404 446 I CB 0.895 38.472 38.000 -0.706 0.000 1.403 446 I HN 0.157 nan 8.210 nan 0.000 0.539 447 V N 7.275 126.834 119.914 -0.592 0.000 2.588 447 V HA 0.380 4.500 4.120 -0.001 0.000 0.304 447 V C -0.515 175.285 176.094 -0.489 0.000 1.042 447 V CA -0.627 61.296 62.300 -0.628 0.000 0.877 447 V CB 1.631 32.852 31.823 -1.003 0.000 0.996 447 V HN 0.319 nan 8.190 nan 0.000 0.425 448 F N 3.298 123.243 119.950 -0.008 0.000 2.408 448 F HA 0.674 5.201 4.527 -0.001 0.000 0.344 448 F C 0.570 176.488 175.800 0.196 0.000 1.112 448 F CA -0.259 57.822 58.000 0.136 0.000 1.096 448 F CB 1.285 40.442 39.000 0.261 0.000 1.129 448 F HN 0.475 nan 8.300 nan 0.000 0.486 449 Q N 0.687 120.729 119.800 0.404 0.000 3.156 449 Q HA 0.418 4.757 4.340 -0.001 0.000 0.301 449 Q C -0.766 175.422 176.000 0.314 0.000 1.026 449 Q CA -1.081 54.936 55.803 0.357 0.000 0.827 449 Q CB 1.880 30.743 28.738 0.208 0.000 1.490 449 Q HN 0.753 nan 8.270 nan 0.000 0.492 450 C N 0.089 119.497 119.300 0.180 0.000 2.692 450 C HA -0.059 4.401 4.460 -0.001 0.000 0.409 450 C C 2.167 177.135 174.990 -0.038 0.000 1.284 450 C CA -0.157 58.864 59.018 0.006 0.000 1.909 450 C CB -0.284 27.426 27.740 -0.051 0.000 2.713 450 C HN 0.975 nan 8.230 nan 0.000 0.649 451 C N 2.777 122.004 119.300 -0.122 0.000 2.391 451 C HA -0.156 4.304 4.460 -0.001 0.000 0.276 451 C C 1.089 176.055 174.990 -0.040 0.000 1.217 451 C CA 1.573 60.553 59.018 -0.063 0.000 1.766 451 C CB -1.797 25.923 27.740 -0.033 0.000 2.046 451 C HN 0.945 nan 8.230 nan 0.000 0.475 452 N N -0.404 118.234 118.700 -0.104 0.000 2.750 452 N HA 0.295 5.034 4.740 -0.001 0.000 0.253 452 N C -3.038 172.406 175.510 -0.110 0.000 1.408 452 N CA -0.709 52.300 53.050 -0.068 0.000 0.780 452 N CB 0.859 39.293 38.487 -0.089 0.000 1.191 452 N HN 0.278 nan 8.380 nan 0.000 0.511 453 P HA 0.081 nan 4.420 nan 0.000 0.272 453 P C -0.292 176.740 177.300 -0.446 0.000 1.223 453 P CA -0.306 62.631 63.100 -0.272 0.000 0.784 453 P CB 0.943 32.458 31.700 -0.309 0.000 0.923 454 V N 3.686 123.367 119.914 -0.389 0.000 2.432 454 V HA 0.191 4.310 4.120 -0.001 0.000 0.275 454 V C -0.083 175.763 176.094 -0.413 0.000 1.043 454 V CA 0.142 62.267 62.300 -0.293 0.000 0.925 454 V CB -0.563 31.181 31.823 -0.132 0.000 0.985 454 V HN 0.431 nan 8.190 nan 0.000 0.466 465 P HA 0.387 nan 4.420 nan 0.000 0.274 465 P C -1.121 176.018 177.300 -0.268 0.000 1.231 465 P CA -0.382 62.587 63.100 -0.218 0.000 0.790 465 P CB 1.070 32.582 31.700 -0.314 0.000 0.951 466 N N 0.163 118.744 118.700 -0.199 0.000 2.484 466 N HA 0.428 5.168 4.740 -0.001 0.000 0.269 466 N C -1.024 174.408 175.510 -0.129 0.000 1.237 466 N CA -0.690 52.249 53.050 -0.185 0.000 0.838 466 N CB 1.673 40.074 38.487 -0.143 0.000 1.593 466 N HN 0.731 nan 8.380 nan 0.000 0.485 467 C N -1.035 118.205 119.300 -0.100 0.000 3.259 467 C HA 0.607 5.067 4.460 -0.001 0.000 0.328 467 C C 0.284 175.283 174.990 0.014 0.000 1.425 467 C CA -0.599 58.396 59.018 -0.039 0.000 1.465 467 C CB 1.353 29.072 27.740 -0.034 0.000 1.890 467 C HN 0.853 nan 8.230 nan 0.000 0.450 468 D N -0.392 120.037 120.400 0.049 0.000 2.358 468 D HA 0.121 4.761 4.640 -0.001 0.000 0.224 468 D C 0.055 176.423 176.300 0.112 0.000 1.123 468 D CA -0.600 53.436 54.000 0.060 0.000 0.833 468 D CB -0.577 40.246 40.800 0.038 0.000 0.946 468 D HN 0.549 nan 8.370 nan 0.000 0.505 469 F N 2.021 121.964 119.950 -0.011 0.000 2.623 469 F HA 0.126 4.653 4.527 -0.001 0.000 0.383 469 F C 0.443 176.264 175.800 0.034 0.000 1.077 469 F CA 0.552 58.557 58.000 0.009 0.000 1.268 469 F CB 0.412 39.406 39.000 -0.009 0.000 1.053 469 F HN -0.140 nan 8.300 nan 0.000 0.571 470 K N 8.460 128.657 120.400 -0.339 0.000 2.606 470 K HA 0.463 4.783 4.320 -0.001 0.000 0.259 470 K C -2.123 174.326 176.600 -0.252 0.000 1.001 470 K CA -0.643 55.547 56.287 -0.162 0.000 0.881 470 K CB 1.192 33.670 32.500 -0.037 0.000 1.288 470 K HN 0.791 nan 8.250 nan 0.000 0.452 471 I N 2.660 123.132 120.570 -0.163 0.000 2.722 471 I HA 0.314 4.483 4.170 -0.001 0.000 0.292 471 I C -0.892 175.257 176.117 0.053 0.000 1.267 471 I CA -0.291 60.977 61.300 -0.053 0.000 1.036 471 I CB 2.193 40.141 38.000 -0.087 0.000 1.281 471 I HN 0.730 nan 8.210 nan 0.000 0.423 472 S N 5.353 121.056 115.700 0.004 0.000 2.610 472 S HA 0.611 5.081 4.470 -0.001 0.000 0.273 472 S C 1.110 175.708 174.600 -0.005 0.000 1.274 472 S CA -0.028 58.118 58.200 -0.090 0.000 1.023 472 S CB 1.811 64.968 63.200 -0.072 0.000 0.962 472 S HN 0.872 nan 8.310 nan 0.000 0.523 473 A N 1.951 124.701 122.820 -0.118 0.000 1.908 473 A HA 0.049 4.368 4.320 -0.001 0.000 0.218 473 A C -0.459 177.133 177.584 0.012 0.000 1.181 473 A CA 1.557 53.640 52.037 0.078 0.000 0.627 473 A CB -2.130 16.847 19.000 -0.038 0.000 0.818 473 A HN 0.740 nan 8.150 nan 0.000 0.445 474 P HA -0.077 nan 4.420 nan 0.000 0.217 474 P C 0.423 177.668 177.300 -0.092 0.000 1.150 474 P CA 1.275 64.095 63.100 -0.466 0.000 0.832 474 P CB -0.064 30.968 31.700 -1.114 0.000 0.787 475 D N -0.882 119.513 120.400 -0.008 0.000 2.178 475 D HA -0.082 4.558 4.640 -0.001 0.000 0.202 475 D C 1.949 178.463 176.300 0.356 0.000 0.974 475 D CA 0.649 54.751 54.000 0.171 0.000 0.841 475 D CB -0.703 40.154 40.800 0.094 0.000 0.953 475 D HN 0.126 nan 8.370 nan 0.000 0.478 476 L N 0.512 121.906 121.223 0.284 0.000 2.046 476 L HA -0.100 4.240 4.340 -0.001 0.000 0.208 476 L C 2.295 179.349 176.870 0.306 0.000 1.077 476 L CA 0.810 55.845 54.840 0.325 0.000 0.747 476 L CB -0.108 42.162 42.059 0.352 0.000 0.896 476 L HN 0.089 nan 8.230 nan 0.000 0.432 477 L N -0.241 121.146 121.223 0.274 0.000 2.056 477 L HA -0.244 4.095 4.340 -0.001 0.000 0.207 477 L C 2.164 179.179 176.870 0.242 0.000 1.078 477 L CA 1.378 56.368 54.840 0.250 0.000 0.749 477 L CB -0.409 41.861 42.059 0.350 0.000 0.901 477 L HN 0.403 nan 8.230 nan 0.000 0.433 478 N N 0.255 119.149 118.700 0.324 0.000 2.309 478 N HA -0.117 4.623 4.740 -0.001 0.000 0.182 478 N C 1.755 177.461 175.510 0.327 0.000 1.018 478 N CA 1.247 54.495 53.050 0.331 0.000 0.876 478 N CB -0.120 38.587 38.487 0.366 0.000 0.972 478 N HN 0.412 nan 8.380 nan 0.000 0.434 479 A N 0.773 123.777 122.820 0.308 0.000 1.902 479 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 479 A C 2.202 179.802 177.584 0.026 0.000 1.181 479 A CA 0.970 53.004 52.037 -0.004 0.000 0.623 479 A CB -0.688 18.242 19.000 -0.116 0.000 0.818 479 A HN 0.263 nan 8.150 nan 0.000 0.443 480 L N 0.020 121.144 121.223 -0.164 0.000 2.017 480 L HA -0.102 4.237 4.340 -0.001 0.000 0.208 480 L C 2.344 179.106 176.870 -0.179 0.000 1.073 480 L CA 2.039 56.517 54.840 -0.602 0.000 0.745 480 L CB -0.591 40.925 42.059 -0.906 0.000 0.894 480 L HN 0.142 nan 8.230 nan 0.000 0.432 481 V N -0.346 119.553 119.914 -0.026 0.000 2.407 481 V HA -0.306 3.813 4.120 -0.001 0.000 0.248 481 V C 2.542 178.671 176.094 0.057 0.000 1.055 481 V CA 2.240 64.571 62.300 0.051 0.000 1.049 481 V CB -0.583 31.307 31.823 0.112 0.000 0.662 481 V HN 0.464 nan 8.190 nan 0.000 0.455 482 M N -0.998 118.661 119.600 0.099 0.000 2.254 482 M HA -0.088 4.392 4.480 -0.001 0.000 0.265 482 M C 2.206 178.454 176.300 -0.086 0.000 1.066 482 M CA 1.148 56.538 55.300 0.150 0.000 1.123 482 M CB -0.344 32.442 32.600 0.308 0.000 1.388 482 M HN 0.210 nan 8.290 nan 0.000 0.425 483 V N 0.649 120.508 119.914 -0.091 0.000 2.343 483 V HA -0.272 3.848 4.120 -0.001 0.000 0.247 483 V C 2.316 178.293 176.094 -0.195 0.000 1.051 483 V CA 1.827 64.031 62.300 -0.160 0.000 1.036 483 V CB -0.658 31.189 31.823 0.042 0.000 0.654 483 V HN 0.445 nan 8.190 nan 0.000 0.451 484 R N -0.267 120.131 120.500 -0.170 0.000 2.091 484 R HA -0.145 4.195 4.340 -0.001 0.000 0.238 484 R C 2.577 178.830 176.300 -0.080 0.000 1.136 484 R CA 1.729 57.699 56.100 -0.216 0.000 0.959 484 R CB -0.522 29.686 30.300 -0.153 0.000 0.856 484 R HN 0.454 nan 8.270 nan 0.000 0.437 485 S N 1.247 116.924 115.700 -0.039 0.000 2.356 485 S HA -0.137 4.332 4.470 -0.001 0.000 0.223 485 S C 1.811 176.370 174.600 -0.068 0.000 1.032 485 S CA 1.133 59.365 58.200 0.052 0.000 1.005 485 S CB -0.304 63.058 63.200 0.270 0.000 0.867 485 S HN 0.186 nan 8.310 nan 0.000 0.449 486 L N 1.647 122.563 121.223 -0.512 0.000 2.042 486 L HA -0.066 4.274 4.340 -0.001 0.000 0.210 486 L C 1.965 178.638 176.870 -0.329 0.000 1.076 486 L CA 1.774 56.087 54.840 -0.878 0.000 0.749 486 L CB -1.064 40.108 42.059 -1.479 0.000 0.893 486 L HN 0.548 nan 8.230 nan 0.000 0.432 487 W N 0.388 121.487 121.300 -0.335 0.000 2.335 487 W HA -0.266 4.393 4.660 -0.001 0.000 0.311 487 W C 2.634 179.136 176.519 -0.028 0.000 1.213 487 W CA 2.512 59.762 57.345 -0.158 0.000 1.274 487 W CB -0.527 28.726 29.460 -0.345 0.000 1.148 487 W HN 0.568 nan 8.180 nan 0.000 0.498 488 S N 0.234 115.978 115.700 0.073 0.000 2.419 488 S HA -0.209 4.261 4.470 -0.001 0.000 0.233 488 S C 1.285 175.869 174.600 -0.027 0.000 1.016 488 S CA 1.475 59.706 58.200 0.051 0.000 0.974 488 S CB -0.624 62.624 63.200 0.080 0.000 0.786 488 S HN 0.443 nan 8.310 nan 0.000 0.492 489 E N 0.726 120.903 120.200 -0.039 0.000 2.502 489 E HA 0.117 4.467 4.350 -0.001 0.000 0.194 489 E C 0.771 177.275 176.600 -0.160 0.000 1.062 489 E CA 0.432 56.817 56.400 -0.025 0.000 0.867 489 E CB -0.070 29.700 29.700 0.116 0.000 0.888 489 E HN 0.708 nan 8.360 nan 0.000 0.510 490 N N -1.222 117.277 118.700 -0.336 0.000 2.266 490 N HA 0.148 4.887 4.740 -0.001 0.000 0.217 490 N C -0.754 174.042 175.510 -1.191 0.000 1.211 490 N CA 0.004 52.638 53.050 -0.694 0.000 0.881 490 N CB 0.832 38.875 38.487 -0.740 0.000 1.153 490 N HN -0.099 nan 8.380 nan 0.000 0.489 491 F N -0.902 118.685 119.950 -0.605 0.000 2.613 491 F HA 0.309 4.836 4.527 -0.001 0.000 0.314 491 F C 1.315 176.981 175.800 -0.224 0.000 1.075 491 F CA -1.031 56.654 58.000 -0.525 0.000 0.945 491 F CB 1.674 40.124 39.000 -0.916 0.000 1.310 491 F HN -0.170 nan 8.300 nan 0.000 0.467 492 T N -3.161 111.452 114.554 0.099 0.000 3.037 492 T HA 0.278 4.627 4.350 -0.001 0.000 0.251 492 T C 0.245 175.042 174.700 0.162 0.000 1.079 492 T CA 0.477 62.634 62.100 0.095 0.000 1.067 492 T CB -0.043 68.860 68.868 0.058 0.000 0.948 492 T HN 0.472 nan 8.240 nan 0.000 0.496 493 E N 0.198 120.551 120.200 0.256 0.000 2.277 493 E HA 0.593 4.943 4.350 -0.001 0.000 0.266 493 E C -1.457 175.375 176.600 0.386 0.000 0.901 493 E CA -0.761 55.792 56.400 0.255 0.000 0.782 493 E CB 2.096 31.926 29.700 0.215 0.000 1.228 493 E HN 0.146 nan 8.360 nan 0.000 0.424 494 L N 3.887 125.238 121.223 0.213 0.000 2.264 494 L HA 0.479 4.818 4.340 -0.001 0.000 0.289 494 L C -2.209 174.652 176.870 -0.014 0.000 1.044 494 L CA -1.783 53.050 54.840 -0.011 0.000 0.807 494 L CB 0.957 42.947 42.059 -0.115 0.000 1.192 494 L HN 0.449 nan 8.230 nan 0.000 0.425 495 P HA 0.085 nan 4.420 nan 0.000 0.270 495 P C -0.662 176.668 177.300 0.050 0.000 1.223 495 P CA -0.359 62.760 63.100 0.032 0.000 0.785 495 P CB 0.410 32.115 31.700 0.008 0.000 0.923 496 R N 1.955 122.468 120.500 0.022 0.000 2.585 496 R HA 0.222 4.561 4.340 -0.001 0.000 0.275 496 R C -0.345 175.917 176.300 -0.063 0.000 1.018 496 R CA 0.506 56.603 56.100 -0.006 0.000 1.072 496 R CB -0.000 30.288 30.300 -0.019 0.000 0.953 496 R HN 0.392 nan 8.270 nan 0.000 0.419 497 M N 5.715 125.252 119.600 -0.104 0.000 2.182 497 M HA 0.202 4.682 4.480 -0.001 0.000 0.266 497 M C -1.966 174.226 176.300 -0.181 0.000 0.989 497 M CA -0.632 54.510 55.300 -0.262 0.000 1.003 497 M CB 1.884 34.052 32.600 -0.720 0.000 1.812 497 M HN 0.336 nan 8.290 nan 0.000 0.472 498 V N 5.599 125.432 119.914 -0.134 0.000 2.347 498 V HA 0.400 4.519 4.120 -0.001 0.000 0.280 498 V C 0.081 176.136 176.094 -0.065 0.000 1.021 498 V CA -0.768 61.479 62.300 -0.088 0.000 0.847 498 V CB 1.465 33.249 31.823 -0.064 0.000 0.990 498 V HN 0.610 nan 8.190 nan 0.000 0.444 499 V N 8.421 128.311 119.914 -0.040 0.000 2.508 499 V HA 0.210 4.330 4.120 -0.001 0.000 0.281 499 V C -1.882 174.228 176.094 0.027 0.000 1.041 499 V CA -1.440 60.870 62.300 0.017 0.000 1.016 499 V CB 1.002 32.859 31.823 0.058 0.000 0.984 499 V HN 0.743 nan 8.190 nan 0.000 0.478 500 P HA 0.087 nan 4.420 nan 0.000 0.268 500 P C 0.002 177.367 177.300 0.108 0.000 1.204 500 P CA -0.060 63.072 63.100 0.053 0.000 0.768 500 P CB 0.494 32.225 31.700 0.053 0.000 0.842 501 E N 1.800 122.063 120.200 0.105 0.000 2.384 501 E HA 0.051 4.401 4.350 -0.001 0.000 0.266 501 E C -0.387 176.354 176.600 0.235 0.000 1.012 501 E CA -0.246 56.267 56.400 0.188 0.000 0.901 501 E CB 0.294 30.090 29.700 0.159 0.000 0.967 501 E HN 0.312 nan 8.360 nan 0.000 0.435 502 F N 3.547 123.610 119.950 0.189 0.000 2.484 502 F HA 0.130 4.656 4.527 -0.001 0.000 0.360 502 F C -0.103 175.799 175.800 0.169 0.000 1.101 502 F CA 0.239 58.328 58.000 0.149 0.000 1.251 502 F CB 0.450 39.547 39.000 0.162 0.000 1.132 502 F HN 0.166 nan 8.300 nan 0.000 0.570 503 K N 6.708 126.702 120.400 -0.677 0.000 2.427 503 K HA 0.113 4.432 4.320 -0.001 0.000 0.252 503 K C -1.168 174.964 176.600 -0.781 0.000 0.931 503 K CA -0.788 55.225 56.287 -0.458 0.000 0.793 503 K CB 1.635 34.009 32.500 -0.210 0.000 1.211 503 K HN 0.726 nan 8.250 nan 0.000 0.426 504 W N 3.727 124.743 121.300 -0.473 0.000 2.210 504 W HA 0.142 4.802 4.660 -0.001 0.000 0.330 504 W C -0.464 175.953 176.519 -0.170 0.000 1.334 504 W CA 0.777 57.946 57.345 -0.293 0.000 1.227 504 W CB 0.927 30.350 29.460 -0.062 0.000 1.178 504 W HN 0.740 nan 8.180 nan 0.000 0.560 505 S N 1.819 116.703 115.700 -1.361 0.000 2.643 505 S HA 0.263 4.732 4.470 -0.001 0.000 0.270 505 S C 0.515 174.425 174.600 -1.149 0.000 1.166 505 S CA -0.041 57.582 58.200 -0.961 0.000 0.815 505 S CB 1.405 64.260 63.200 -0.576 0.000 1.139 505 S HN 0.539 nan 8.310 nan 0.000 0.472 506 T N -1.007 113.197 114.554 -0.585 0.000 3.035 506 T HA -0.036 4.314 4.350 -0.001 0.000 0.268 506 T C 1.489 175.938 174.700 -0.417 0.000 1.109 506 T CA 1.095 62.974 62.100 -0.369 0.000 1.119 506 T CB -0.791 67.989 68.868 -0.148 0.000 0.900 506 T HN 0.863 nan 8.240 nan 0.000 0.503 507 K N 0.636 120.707 120.400 -0.549 0.000 2.280 507 K HA -0.147 4.172 4.320 -0.001 0.000 0.202 507 K C 1.692 177.964 176.600 -0.547 0.000 1.047 507 K CA 1.421 57.392 56.287 -0.527 0.000 0.942 507 K CB -0.475 31.688 32.500 -0.561 0.000 0.739 507 K HN 0.435 nan 8.250 nan 0.000 0.457 508 H N 0.515 119.288 119.070 -0.495 0.000 2.539 508 H HA 0.106 4.661 4.556 -0.001 0.000 0.269 508 H C 0.135 175.385 175.328 -0.130 0.000 0.980 508 H CA -0.090 55.744 56.048 -0.356 0.000 1.152 508 H CB 0.007 29.518 29.762 -0.418 0.000 1.407 508 H HN 0.373 nan 8.280 nan 0.000 0.564 509 Q N 0.750 120.529 119.800 -0.035 0.000 2.315 509 Q HA -0.049 4.291 4.340 -0.001 0.000 0.289 509 Q C -0.574 175.559 176.000 0.222 0.000 1.044 509 Q CA -0.099 55.884 55.803 0.300 0.000 0.920 509 Q CB 0.420 29.291 28.738 0.222 0.000 1.214 509 Q HN 0.311 nan 8.270 nan 0.000 0.392 510 Y N 3.373 123.768 120.300 0.159 0.000 2.597 510 Y HA -0.022 4.528 4.550 -0.001 0.000 0.336 510 Y C -0.289 175.646 175.900 0.058 0.000 1.216 510 Y CA 0.494 58.635 58.100 0.069 0.000 1.463 510 Y CB 0.526 39.021 38.460 0.057 0.000 1.303 510 Y HN 0.528 nan 8.280 nan 0.000 0.576 511 R N 5.158 125.486 120.500 -0.287 0.000 2.233 511 R HA 0.157 4.496 4.340 -0.001 0.000 0.334 511 R C -0.913 175.350 176.300 -0.062 0.000 1.037 511 R CA -0.666 55.357 56.100 -0.128 0.000 0.920 511 R CB 0.183 30.381 30.300 -0.170 0.000 1.137 511 R HN 0.585 nan 8.270 nan 0.000 0.492 512 N N 1.507 120.328 118.700 0.203 0.000 2.509 512 N HA 0.255 4.995 4.740 -0.001 0.000 0.287 512 N C -1.346 174.262 175.510 0.164 0.000 1.121 512 N CA -0.470 52.772 53.050 0.320 0.000 0.977 512 N CB 1.721 40.413 38.487 0.341 0.000 1.167 512 N HN 0.218 nan 8.380 nan 0.000 0.476 513 V N 2.172 122.180 119.914 0.157 0.000 2.483 513 V HA 0.557 4.677 4.120 -0.001 0.000 0.297 513 V C -0.957 175.199 176.094 0.103 0.000 1.027 513 V CA -0.499 61.863 62.300 0.103 0.000 0.855 513 V CB 1.422 33.288 31.823 0.072 0.000 0.995 513 V HN 0.721 nan 8.190 nan 0.000 0.424 514 S N 7.300 123.049 115.700 0.080 0.000 2.520 514 S HA 0.698 5.168 4.470 -0.001 0.000 0.324 514 S C -1.075 173.556 174.600 0.052 0.000 1.069 514 S CA -0.529 57.711 58.200 0.067 0.000 1.121 514 S CB 0.503 63.738 63.200 0.058 0.000 0.971 514 S HN 0.578 nan 8.310 nan 0.000 0.463 515 L N 6.415 127.668 121.223 0.050 0.000 2.305 515 L HA 0.560 4.899 4.340 -0.001 0.000 0.284 515 L C -1.996 174.896 176.870 0.037 0.000 1.013 515 L CA -2.163 52.701 54.840 0.041 0.000 0.819 515 L CB 0.580 42.663 42.059 0.040 0.000 1.227 515 L HN 0.472 nan 8.230 nan 0.000 0.417 516 P HA 0.164 nan 4.420 nan 0.000 0.266 516 P C -0.866 176.455 177.300 0.035 0.000 1.195 516 P CA -0.149 62.972 63.100 0.034 0.000 0.768 516 P CB 0.702 32.422 31.700 0.032 0.000 0.838 517 V N 1.270 121.207 119.914 0.039 0.000 2.444 517 V HA 0.749 4.869 4.120 -0.001 0.000 0.294 517 V C -0.249 175.875 176.094 0.049 0.000 1.022 517 V CA -0.958 61.364 62.300 0.038 0.000 0.850 517 V CB 1.265 33.107 31.823 0.033 0.000 0.992 517 V HN 0.718 nan 8.190 nan 0.000 0.426 518 A N 4.511 127.356 122.820 0.041 0.000 2.477 518 A HA 0.431 4.751 4.320 -0.001 0.000 0.246 518 A C 0.007 177.637 177.584 0.077 0.000 1.078 518 A CA 0.081 52.151 52.037 0.055 0.000 0.770 518 A CB -0.311 18.707 19.000 0.030 0.000 1.011 518 A HN 1.260 nan 8.150 nan 0.000 0.494 519 H N 1.626 120.695 119.070 -0.003 0.000 2.547 519 H HA 0.437 4.993 4.556 -0.001 0.000 0.362 519 H C 0.919 176.241 175.328 -0.009 0.000 1.181 519 H CA 0.747 56.792 56.048 -0.004 0.000 1.376 519 H CB 0.839 30.599 29.762 -0.003 0.000 1.488 519 H HN 0.758 nan 8.280 nan 0.000 0.583 520 S N 2.381 117.966 115.700 -0.191 0.000 2.592 520 S HA 0.180 4.650 4.470 -0.001 0.000 0.271 520 S C -0.405 174.214 174.600 0.031 0.000 1.326 520 S CA -0.805 57.349 58.200 -0.076 0.000 1.024 520 S CB 1.307 64.429 63.200 -0.130 0.000 0.921 520 S HN 0.711 nan 8.310 nan 0.000 0.527 521 D N -0.133 120.275 120.400 0.014 0.000 2.863 521 D HA 0.512 5.152 4.640 -0.001 0.000 0.245 521 D C 0.533 176.833 176.300 -0.001 0.000 1.211 521 D CA -0.557 53.457 54.000 0.023 0.000 0.888 521 D CB 1.800 42.603 40.800 0.006 0.000 1.483 521 D HN 0.548 nan 8.370 nan 0.000 0.533 522 A N 4.250 127.073 122.820 0.004 0.000 2.067 522 A HA -0.050 4.269 4.320 -0.001 0.000 0.219 522 A C 1.112 178.691 177.584 -0.008 0.000 1.158 522 A CA 0.691 52.726 52.037 -0.004 0.000 0.661 522 A CB -0.140 18.861 19.000 0.001 0.000 0.801 522 A HN 0.552 nan 8.150 nan 0.000 0.452 523 R N -0.189 120.304 120.500 -0.012 0.000 2.590 523 R HA 0.100 4.440 4.340 -0.001 0.000 0.274 523 R C 1.135 177.420 176.300 -0.025 0.000 1.061 523 R CA 0.175 56.265 56.100 -0.018 0.000 1.081 523 R CB 0.326 30.610 30.300 -0.027 0.000 0.984 523 R HN 0.586 nan 8.270 nan 0.000 0.448 524 Q N 1.491 121.280 119.800 -0.018 0.000 2.119 524 Q HA -0.095 4.244 4.340 -0.001 0.000 0.201 524 Q C -0.303 175.678 176.000 -0.032 0.000 0.972 524 Q CA 1.174 56.966 55.803 -0.018 0.000 0.847 524 Q CB 0.386 29.121 28.738 -0.004 0.000 0.903 524 Q HN 0.451 nan 8.270 nan 0.000 0.433 525 N N -0.061 118.617 118.700 -0.037 0.000 2.269 525 N HA 0.191 4.930 4.740 -0.001 0.000 0.304 525 N C -2.139 173.277 175.510 -0.156 0.000 1.072 525 N CA -1.446 51.571 53.050 -0.054 0.000 0.802 525 N CB 1.740 40.241 38.487 0.023 0.000 1.348 525 N HN -0.009 nan 8.380 nan 0.000 0.484 526 P HA 0.021 nan 4.420 nan 0.000 0.217 526 P C -0.489 176.410 177.300 -0.669 0.000 1.150 526 P CA 1.307 63.990 63.100 -0.695 0.000 0.832 526 P CB 0.276 31.181 31.700 -1.323 0.000 0.787 527 F N -0.398 119.512 119.950 -0.067 0.000 2.576 527 F HA 0.353 4.880 4.527 -0.001 0.000 0.313 527 F C 0.279 175.928 175.800 -0.251 0.000 1.078 527 F CA -1.866 55.992 58.000 -0.236 0.000 0.921 527 F CB 0.619 39.315 39.000 -0.508 0.000 1.232 527 F HN -0.358 nan 8.300 nan 0.000 0.459 528 D N 1.788 122.165 120.400 -0.040 0.000 2.350 528 D HA 0.342 4.982 4.640 -0.001 0.000 0.249 528 D C -0.476 175.694 176.300 -0.216 0.000 1.119 528 D CA 0.436 54.407 54.000 -0.047 0.000 0.886 528 D CB 0.768 41.562 40.800 -0.010 0.000 1.195 528 D HN 0.147 nan 8.370 nan 0.000 0.437 529 F N 0.000 119.995 119.950 0.074 0.000 2.286 529 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 529 F CA 0.000 58.030 58.000 0.051 0.000 1.383 529 F CB 0.000 39.032 39.000 0.053 0.000 1.145 529 F HN 0.000 nan 8.300 nan 0.000 0.574