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 2qym_1_A DATA FIRST_RESID 201 DATA SEQUENCE VPRFGVQTDQ EEQLAKELED TNKWGLDVFK VAELSGNRPL TAIIFSIFQE DATA SEQUENCE RDLLKTFQIP ADTLATYLLM LEGHYHANVA YHNSLHAADV AQSTHVLLAT DATA SEQUENCE PALEAVFTDL EILAALFASA IHDVDHPGVS NQXXXXXXXX XXXXXNDASV DATA SEQUENCE LENHHLAVGF KLLQAENCDI FQNLSAKQRL SLRRMVIDMV LATDMSKHMN DATA SEQUENCE LLADLKTMVE TKKVTSLGVL LLDNYSDRIQ VLQNLVHCAD LSNPTKPLPL DATA SEQUENCE YRQWTDRIMA EFFQQXXXXX XXXXXXXXXX XXXXXXXXXX QVGFIDYIAH DATA SEQUENCE PLWETWADLV HPDAQDLLDT LEDNREWYQ 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 201 V HA 0.000 nan 4.120 nan 0.000 0.244 201 V C 0.000 176.030 176.094 -0.107 0.000 1.182 201 V CA 0.000 62.269 62.300 -0.052 0.000 1.235 201 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 202 P HA 0.213 nan 4.420 nan 0.000 0.269 202 P C 0.889 178.026 177.300 -0.272 0.000 1.217 202 P CA -0.379 62.617 63.100 -0.174 0.000 0.783 202 P CB 1.195 32.806 31.700 -0.147 0.000 0.898 203 R N 0.587 120.913 120.500 -0.290 0.000 2.140 203 R HA -0.166 4.174 4.340 -0.000 0.000 0.250 203 R C 0.716 176.584 176.300 -0.720 0.000 1.150 203 R CA 1.660 57.459 56.100 -0.502 0.000 0.966 203 R CB -0.335 29.595 30.300 -0.617 0.000 0.869 203 R HN 0.524 nan 8.270 nan 0.000 0.445 204 F N -1.111 118.691 119.950 -0.246 0.000 2.850 204 F HA 0.322 4.849 4.527 -0.000 0.000 0.329 204 F C 1.205 176.539 175.800 -0.777 0.000 1.182 204 F CA 0.069 57.869 58.000 -0.334 0.000 1.270 204 F CB 1.510 40.440 39.000 -0.116 0.000 0.979 204 F HN 0.269 nan 8.300 nan 0.000 0.506 205 G N 0.867 109.075 108.800 -0.986 0.000 2.228 205 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.270 205 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.270 205 G C 0.138 174.828 174.900 -0.349 0.000 0.976 205 G CA 0.516 45.043 45.100 -0.956 0.000 0.636 205 G HN 0.540 nan 8.290 nan 0.000 0.542 206 V N -2.982 116.810 119.914 -0.205 0.000 2.715 206 V HA 0.825 4.945 4.120 -0.000 0.000 0.310 206 V C -0.181 175.879 176.094 -0.057 0.000 1.054 206 V CA -1.234 61.014 62.300 -0.088 0.000 0.928 206 V CB 1.881 33.680 31.823 -0.040 0.000 1.007 206 V HN 0.280 nan 8.190 nan 0.000 0.437 207 Q N 1.831 121.607 119.800 -0.041 0.000 2.278 207 Q HA 0.668 5.008 4.340 -0.000 0.000 0.257 207 Q C -0.328 175.664 176.000 -0.013 0.000 0.928 207 Q CA -0.148 55.638 55.803 -0.028 0.000 0.932 207 Q CB 1.809 30.532 28.738 -0.026 0.000 1.221 207 Q HN 0.991 nan 8.270 nan 0.000 0.434 208 T N 0.266 114.817 114.554 -0.005 0.000 2.853 208 T HA 0.152 4.502 4.350 -0.000 0.000 0.311 208 T C -0.430 174.273 174.700 0.004 0.000 1.307 208 T CA -0.611 61.490 62.100 0.001 0.000 1.019 208 T CB 1.366 70.240 68.868 0.009 0.000 1.264 208 T HN 0.501 nan 8.240 nan 0.000 0.497 209 D N 1.389 121.791 120.400 0.003 0.000 2.183 209 D HA 0.005 4.645 4.640 -0.000 0.000 0.205 209 D C 0.900 177.205 176.300 0.008 0.000 0.962 209 D CA 0.892 54.894 54.000 0.003 0.000 0.849 209 D CB 0.369 41.169 40.800 0.001 0.000 0.978 209 D HN 0.626 nan 8.370 nan 0.000 0.488 210 Q N 1.039 120.845 119.800 0.011 0.000 2.399 210 Q HA 0.110 4.449 4.340 -0.000 0.000 0.307 210 Q C 0.974 176.991 176.000 0.029 0.000 0.933 210 Q CA -0.153 55.659 55.803 0.015 0.000 0.995 210 Q CB 0.535 29.278 28.738 0.009 0.000 1.191 210 Q HN 0.306 nan 8.270 nan 0.000 0.426 211 E N 1.766 121.989 120.200 0.037 0.000 2.209 211 E HA -0.270 4.080 4.350 -0.000 0.000 0.196 211 E C 1.605 178.255 176.600 0.084 0.000 0.993 211 E CA 1.035 57.476 56.400 0.070 0.000 0.819 211 E CB 0.309 30.041 29.700 0.053 0.000 0.745 211 E HN 0.519 nan 8.360 nan 0.000 0.477 212 E N 0.175 120.407 120.200 0.054 0.000 2.028 212 E HA -0.231 4.119 4.350 -0.000 0.000 0.191 212 E C 2.120 178.752 176.600 0.054 0.000 0.988 212 E CA 1.288 57.719 56.400 0.052 0.000 0.799 212 E CB 0.051 29.771 29.700 0.033 0.000 0.755 212 E HN 0.353 nan 8.360 nan 0.000 0.447 213 Q N 0.019 119.841 119.800 0.037 0.000 2.167 213 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 213 Q C 2.309 178.321 176.000 0.020 0.000 0.970 213 Q CA 0.708 56.526 55.803 0.025 0.000 0.855 213 Q CB -0.046 28.700 28.738 0.013 0.000 0.911 213 Q HN 0.273 nan 8.270 nan 0.000 0.438 214 L N 0.877 122.116 121.223 0.026 0.000 2.017 214 L HA -0.121 4.218 4.340 -0.000 0.000 0.208 214 L C 2.194 179.053 176.870 -0.019 0.000 1.073 214 L CA 2.097 56.931 54.840 -0.011 0.000 0.745 214 L CB -0.818 41.249 42.059 0.013 0.000 0.894 214 L HN 0.100 nan 8.230 nan 0.000 0.432 215 A N -0.556 122.341 122.820 0.128 0.000 1.902 215 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 215 A C 2.470 180.114 177.584 0.099 0.000 1.181 215 A CA 2.023 54.196 52.037 0.226 0.000 0.623 215 A CB -0.663 18.512 19.000 0.293 0.000 0.818 215 A HN 0.534 nan 8.150 nan 0.000 0.443 216 K N -0.509 119.930 120.400 0.065 0.000 2.026 216 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 216 K C 2.012 178.623 176.600 0.018 0.000 1.048 216 K CA 1.790 58.104 56.287 0.044 0.000 0.929 216 K CB -0.152 32.369 32.500 0.035 0.000 0.713 216 K HN 0.366 nan 8.250 nan 0.000 0.439 217 E N 1.005 121.200 120.200 -0.008 0.000 2.077 217 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 217 E C 1.741 178.312 176.600 -0.048 0.000 0.989 217 E CA 1.072 57.455 56.400 -0.027 0.000 0.800 217 E CB -0.133 29.540 29.700 -0.045 0.000 0.746 217 E HN 0.351 nan 8.360 nan 0.000 0.452 218 L N 0.828 121.992 121.223 -0.099 0.000 2.633 218 L HA -0.049 4.291 4.340 -0.000 0.000 0.235 218 L C 1.553 178.409 176.870 -0.023 0.000 1.163 218 L CA 0.595 55.352 54.840 -0.137 0.000 0.859 218 L CB -0.312 41.518 42.059 -0.383 0.000 0.973 218 L HN 0.182 nan 8.230 nan 0.000 0.451 219 E N -0.186 120.026 120.200 0.020 0.000 2.427 219 E HA -0.127 4.222 4.350 -0.000 0.000 0.196 219 E C 0.544 177.179 176.600 0.059 0.000 1.028 219 E CA 0.419 56.853 56.400 0.057 0.000 0.864 219 E CB 0.141 29.876 29.700 0.058 0.000 0.813 219 E HN 0.456 nan 8.360 nan 0.000 0.514 220 D N 0.068 120.493 120.400 0.041 0.000 2.342 220 D HA 0.020 4.660 4.640 -0.000 0.000 0.221 220 D C 1.112 177.455 176.300 0.072 0.000 1.101 220 D CA 0.239 54.272 54.000 0.056 0.000 0.837 220 D CB 0.355 41.179 40.800 0.040 0.000 0.938 220 D HN -0.031 nan 8.370 nan 0.000 0.508 221 T N 0.957 115.553 114.554 0.070 0.000 2.778 221 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 221 T C 1.441 176.278 174.700 0.227 0.000 1.050 221 T CA 0.977 63.136 62.100 0.098 0.000 1.137 221 T CB 0.029 68.933 68.868 0.059 0.000 0.860 221 T HN 0.174 nan 8.240 nan 0.000 0.468 222 N N 1.038 119.873 118.700 0.224 0.000 2.398 222 N HA 0.085 4.825 4.740 -0.000 0.000 0.188 222 N C 0.084 175.696 175.510 0.169 0.000 1.122 222 N CA 0.350 53.539 53.050 0.231 0.000 0.866 222 N CB 0.320 38.920 38.487 0.189 0.000 0.970 222 N HN 0.483 nan 8.380 nan 0.000 0.462 223 K N -0.414 120.084 120.400 0.164 0.000 2.164 223 K HA 0.121 4.440 4.320 -0.000 0.000 0.258 223 K C 0.376 177.109 176.600 0.222 0.000 0.951 223 K CA -0.737 55.654 56.287 0.173 0.000 0.844 223 K CB 1.879 34.454 32.500 0.127 0.000 1.099 223 K HN 0.071 nan 8.250 nan 0.000 0.435 224 W N 2.578 123.896 121.300 0.030 0.000 2.392 224 W HA -0.088 4.572 4.660 -0.000 0.000 0.279 224 W C 0.911 177.452 176.519 0.036 0.000 1.225 224 W CA 1.575 58.933 57.345 0.022 0.000 1.233 224 W CB 0.344 29.799 29.460 -0.007 0.000 1.122 224 W HN 0.848 nan 8.180 nan 0.000 0.561 225 G N 1.099 109.998 108.800 0.165 0.000 3.088 225 G HA2 0.002 3.961 3.960 -0.000 0.000 0.212 225 G HA3 0.002 3.961 3.960 -0.000 0.000 0.212 225 G C 0.182 175.104 174.900 0.038 0.000 1.173 225 G CA -0.482 44.666 45.100 0.081 0.000 0.779 225 G HN 0.052 nan 8.290 nan 0.000 0.540 226 L N 0.858 122.091 121.223 0.016 0.000 2.628 226 L HA 0.058 4.397 4.340 -0.000 0.000 0.292 226 L C -0.121 176.747 176.870 -0.003 0.000 1.250 226 L CA -0.101 54.740 54.840 0.002 0.000 0.892 226 L CB 0.590 42.638 42.059 -0.017 0.000 1.138 226 L HN -0.043 nan 8.230 nan 0.000 0.502 227 D N 4.134 124.537 120.400 0.005 0.000 2.522 227 D HA 0.006 4.646 4.640 -0.000 0.000 0.218 227 D C 1.019 177.298 176.300 -0.035 0.000 1.149 227 D CA 0.094 54.111 54.000 0.028 0.000 0.981 227 D CB 0.677 41.502 40.800 0.042 0.000 1.041 227 D HN 0.520 nan 8.370 nan 0.000 0.518 228 V N 3.997 123.831 119.914 -0.134 0.000 2.594 228 V HA -0.205 3.915 4.120 -0.000 0.000 0.253 228 V C 1.529 177.434 176.094 -0.315 0.000 1.069 228 V CA 1.513 63.667 62.300 -0.242 0.000 1.082 228 V CB -0.562 31.096 31.823 -0.276 0.000 0.680 228 V HN 0.388 nan 8.190 nan 0.000 0.469 229 F N 0.467 120.329 119.950 -0.148 0.000 2.186 229 F HA -0.061 4.466 4.527 -0.000 0.000 0.299 229 F C 2.423 178.153 175.800 -0.117 0.000 1.090 229 F CA 1.826 59.721 58.000 -0.176 0.000 1.307 229 F CB -0.497 38.355 39.000 -0.246 0.000 1.019 229 F HN 0.074 nan 8.300 nan 0.000 0.489 230 K N 0.159 120.600 120.400 0.068 0.000 2.057 230 K HA -0.097 4.222 4.320 -0.000 0.000 0.206 230 K C 2.089 178.674 176.600 -0.024 0.000 1.050 230 K CA 1.143 57.440 56.287 0.017 0.000 0.935 230 K CB -0.384 32.122 32.500 0.009 0.000 0.715 230 K HN 0.069 nan 8.250 nan 0.000 0.439 231 V N 1.344 121.223 119.914 -0.059 0.000 2.343 231 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 231 V C 2.333 178.378 176.094 -0.081 0.000 1.051 231 V CA 2.028 64.273 62.300 -0.091 0.000 1.036 231 V CB -0.685 31.061 31.823 -0.128 0.000 0.654 231 V HN 0.364 nan 8.190 nan 0.000 0.451 232 A N -0.284 122.489 122.820 -0.079 0.000 1.883 232 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 232 A C 2.194 179.758 177.584 -0.034 0.000 1.186 232 A CA 2.105 54.105 52.037 -0.062 0.000 0.624 232 A CB -0.485 18.482 19.000 -0.056 0.000 0.822 232 A HN 0.641 nan 8.150 nan 0.000 0.444 233 E N -0.187 120.002 120.200 -0.019 0.000 2.031 233 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 233 E C 1.858 178.448 176.600 -0.017 0.000 0.994 233 E CA 1.214 57.607 56.400 -0.012 0.000 0.800 233 E CB -0.336 29.361 29.700 -0.005 0.000 0.752 233 E HN 0.632 nan 8.360 nan 0.000 0.447 234 L N 1.148 122.357 121.223 -0.023 0.000 2.456 234 L HA -0.067 4.273 4.340 -0.000 0.000 0.224 234 L C 2.107 178.964 176.870 -0.022 0.000 1.148 234 L CA 0.711 55.539 54.840 -0.020 0.000 0.825 234 L CB -0.283 41.761 42.059 -0.025 0.000 0.937 234 L HN 0.118 nan 8.230 nan 0.000 0.450 235 S N -1.192 114.489 115.700 -0.033 0.000 2.572 235 S HA 0.279 4.749 4.470 -0.000 0.000 0.228 235 S C 1.312 175.899 174.600 -0.022 0.000 0.963 235 S CA 0.161 58.343 58.200 -0.030 0.000 0.939 235 S CB 0.533 63.701 63.200 -0.053 0.000 0.804 235 S HN 0.452 nan 8.310 nan 0.000 0.480 236 G N 2.436 111.226 108.800 -0.017 0.000 2.221 236 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.265 236 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.265 236 G C 0.254 175.145 174.900 -0.015 0.000 1.041 236 G CA 0.082 45.174 45.100 -0.013 0.000 0.807 236 G HN 0.887 nan 8.290 nan 0.000 0.502 237 N N -1.232 117.457 118.700 -0.019 0.000 2.780 237 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 237 N C 0.322 175.817 175.510 -0.026 0.000 1.102 237 N CA 1.535 54.573 53.050 -0.019 0.000 0.697 237 N CB -0.652 37.830 38.487 -0.008 0.000 1.028 237 N HN 0.839 nan 8.380 nan 0.000 0.554 238 R N 0.131 120.609 120.500 -0.035 0.000 2.782 238 R HA 0.197 4.537 4.340 -0.000 0.000 0.293 238 R C -1.610 174.656 176.300 -0.058 0.000 1.333 238 R CA -1.054 55.023 56.100 -0.039 0.000 1.479 238 R CB 1.082 31.366 30.300 -0.026 0.000 1.306 238 R HN 0.210 nan 8.270 nan 0.000 0.654 239 P HA -0.201 nan 4.420 nan 0.000 0.215 239 P C 1.304 178.537 177.300 -0.110 0.000 1.153 239 P CA 0.829 63.865 63.100 -0.106 0.000 0.853 239 P CB 0.426 32.050 31.700 -0.127 0.000 0.788 240 L N 0.182 121.331 121.223 -0.123 0.000 2.017 240 L HA -0.097 4.242 4.340 -0.000 0.000 0.208 240 L C 2.368 179.205 176.870 -0.054 0.000 1.073 240 L CA 2.346 57.110 54.840 -0.126 0.000 0.745 240 L CB -1.812 40.139 42.059 -0.179 0.000 0.894 240 L HN -0.067 nan 8.230 nan 0.000 0.432 241 T N -0.067 114.479 114.554 -0.013 0.000 2.684 241 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 241 T C 1.888 176.670 174.700 0.137 0.000 1.036 241 T CA 1.464 63.613 62.100 0.082 0.000 1.148 241 T CB -0.573 68.330 68.868 0.058 0.000 0.863 241 T HN 0.527 nan 8.240 nan 0.000 0.436 242 A N 1.500 124.339 122.820 0.032 0.000 1.877 242 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 242 A C 2.259 179.830 177.584 -0.023 0.000 1.186 242 A CA 1.099 53.138 52.037 0.003 0.000 0.620 242 A CB -0.641 18.288 19.000 -0.118 0.000 0.822 242 A HN 0.380 nan 8.150 nan 0.000 0.443 243 I N 0.319 120.849 120.570 -0.066 0.000 2.226 243 I HA -0.195 3.974 4.170 -0.000 0.000 0.245 243 I C 2.366 178.460 176.117 -0.038 0.000 1.100 243 I CA 1.157 62.410 61.300 -0.080 0.000 1.374 243 I CB -1.001 36.940 38.000 -0.099 0.000 1.057 243 I HN 0.233 nan 8.210 nan 0.000 0.413 244 I N 0.057 120.596 120.570 -0.052 0.000 2.226 244 I HA -0.276 3.893 4.170 -0.000 0.000 0.245 244 I C 2.622 178.619 176.117 -0.200 0.000 1.100 244 I CA 1.520 62.703 61.300 -0.195 0.000 1.374 244 I CB -1.229 36.564 38.000 -0.345 0.000 1.057 244 I HN 0.073 nan 8.210 nan 0.000 0.413 245 F N 1.044 120.936 119.950 -0.097 0.000 2.134 245 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 245 F C 3.026 178.943 175.800 0.195 0.000 1.097 245 F CA 1.953 59.989 58.000 0.060 0.000 1.264 245 F CB -0.520 38.581 39.000 0.169 0.000 1.001 245 F HN 0.000 nan 8.300 nan 0.000 0.479 246 S N 0.206 116.116 115.700 0.350 0.000 2.368 246 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 246 S C 2.125 176.808 174.600 0.138 0.000 1.030 246 S CA 1.439 59.798 58.200 0.265 0.000 0.999 246 S CB -0.472 62.722 63.200 -0.009 0.000 0.844 246 S HN 0.305 nan 8.310 nan 0.000 0.459 247 I N 0.281 120.876 120.570 0.042 0.000 2.142 247 I HA -0.132 4.038 4.170 -0.000 0.000 0.240 247 I C 2.026 178.241 176.117 0.163 0.000 1.078 247 I CA 1.213 62.465 61.300 -0.080 0.000 1.343 247 I CB -0.505 37.444 38.000 -0.085 0.000 1.046 247 I HN 0.269 nan 8.210 nan 0.000 0.405 248 F N 1.409 121.338 119.950 -0.036 0.000 2.126 248 F HA -0.248 4.279 4.527 -0.000 0.000 0.299 248 F C 2.723 178.540 175.800 0.028 0.000 1.096 248 F CA 1.409 59.405 58.000 -0.007 0.000 1.255 248 F CB -1.032 37.922 39.000 -0.077 0.000 0.997 248 F HN 0.150 nan 8.300 nan 0.000 0.479 249 Q N -0.532 119.420 119.800 0.254 0.000 2.046 249 Q HA -0.236 4.104 4.340 -0.000 0.000 0.200 249 Q C 2.143 178.231 176.000 0.147 0.000 0.975 249 Q CA 1.664 57.580 55.803 0.189 0.000 0.836 249 Q CB -0.308 28.562 28.738 0.221 0.000 0.896 249 Q HN 0.275 nan 8.270 nan 0.000 0.428 250 E N 1.257 121.545 120.200 0.146 0.000 2.085 250 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 250 E C 1.335 178.013 176.600 0.130 0.000 0.994 250 E CA 1.438 57.918 56.400 0.133 0.000 0.801 250 E CB 0.072 29.843 29.700 0.118 0.000 0.743 250 E HN 0.159 nan 8.360 nan 0.000 0.453 251 R N -0.112 120.458 120.500 0.116 0.000 2.317 251 R HA 0.059 4.398 4.340 -0.000 0.000 0.208 251 R C 0.056 176.385 176.300 0.049 0.000 0.914 251 R CA 0.641 56.799 56.100 0.097 0.000 1.060 251 R CB 0.083 30.438 30.300 0.092 0.000 1.015 251 R HN 0.125 nan 8.270 nan 0.000 0.498 252 D N 0.139 120.572 120.400 0.056 0.000 2.772 252 D HA -0.188 4.452 4.640 -0.000 0.000 0.233 252 D C 0.396 176.694 176.300 -0.002 0.000 1.143 252 D CA 0.425 54.446 54.000 0.034 0.000 0.700 252 D CB -0.983 39.829 40.800 0.020 0.000 1.076 252 D HN 0.259 nan 8.370 nan 0.000 0.430 253 L N -0.690 120.522 121.223 -0.020 0.000 2.217 253 L HA -0.073 4.267 4.340 -0.000 0.000 0.211 253 L C 2.366 179.262 176.870 0.043 0.000 1.107 253 L CA 0.467 55.274 54.840 -0.056 0.000 0.783 253 L CB -0.200 41.632 42.059 -0.378 0.000 0.919 253 L HN 0.218 nan 8.230 nan 0.000 0.442 254 L N -0.020 121.252 121.223 0.081 0.000 2.046 254 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 254 L C 2.623 179.534 176.870 0.069 0.000 1.077 254 L CA 1.669 56.574 54.840 0.109 0.000 0.747 254 L CB -0.551 41.571 42.059 0.104 0.000 0.896 254 L HN 0.176 nan 8.230 nan 0.000 0.432 255 K N -0.839 119.579 120.400 0.030 0.000 2.062 255 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 255 K C 2.031 178.594 176.600 -0.061 0.000 1.051 255 K CA 1.600 57.885 56.287 -0.003 0.000 0.941 255 K CB -0.057 32.439 32.500 -0.007 0.000 0.719 255 K HN 0.216 nan 8.250 nan 0.000 0.440 256 T N 0.388 114.863 114.554 -0.132 0.000 2.720 256 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 256 T C 0.883 175.288 174.700 -0.491 0.000 1.037 256 T CA 1.377 63.268 62.100 -0.350 0.000 1.144 256 T CB -0.159 68.410 68.868 -0.499 0.000 0.864 256 T HN 0.169 nan 8.240 nan 0.000 0.444 257 F N 0.955 120.894 119.950 -0.019 0.000 2.647 257 F HA 0.345 4.872 4.527 -0.000 0.000 0.300 257 F C 0.553 176.359 175.800 0.010 0.000 1.106 257 F CA -0.686 57.311 58.000 -0.004 0.000 1.313 257 F CB -0.091 38.911 39.000 0.003 0.000 1.007 257 F HN -0.130 nan 8.300 nan 0.000 0.536 258 Q N 1.098 120.964 119.800 0.110 0.000 2.439 258 Q HA -0.211 4.129 4.340 -0.000 0.000 0.325 258 Q C -0.329 175.730 176.000 0.097 0.000 1.372 258 Q CA 0.721 56.573 55.803 0.082 0.000 0.909 258 Q CB -1.818 26.956 28.738 0.060 0.000 1.167 258 Q HN 0.505 nan 8.270 nan 0.000 0.418 259 I N 1.613 122.249 120.570 0.111 0.000 2.312 259 I HA 0.162 4.332 4.170 -0.000 0.000 0.291 259 I C -1.765 174.389 176.117 0.062 0.000 1.031 259 I CA -1.944 59.406 61.300 0.083 0.000 1.293 259 I CB 0.868 38.933 38.000 0.108 0.000 1.403 259 I HN -0.107 nan 8.210 nan 0.000 0.484 260 P HA 0.027 nan 4.420 nan 0.000 0.267 260 P C 0.481 177.828 177.300 0.079 0.000 1.205 260 P CA 0.051 63.186 63.100 0.058 0.000 0.765 260 P CB 1.116 32.844 31.700 0.047 0.000 0.828 261 A N 4.502 127.389 122.820 0.112 0.000 1.908 261 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 261 A C 1.802 179.537 177.584 0.251 0.000 1.181 261 A CA 2.106 54.265 52.037 0.204 0.000 0.627 261 A CB -1.117 18.019 19.000 0.226 0.000 0.818 261 A HN 0.639 nan 8.150 nan 0.000 0.445 262 D N -0.855 119.639 120.400 0.156 0.000 2.178 262 D HA -0.115 4.524 4.640 -0.000 0.000 0.202 262 D C 1.641 178.021 176.300 0.134 0.000 0.974 262 D CA 1.807 55.887 54.000 0.133 0.000 0.841 262 D CB -1.287 39.562 40.800 0.081 0.000 0.953 262 D HN 0.336 nan 8.370 nan 0.000 0.478 263 T N 0.991 115.608 114.554 0.105 0.000 2.708 263 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 263 T C 1.886 176.654 174.700 0.113 0.000 1.037 263 T CA 1.000 63.149 62.100 0.083 0.000 1.146 263 T CB -0.402 68.486 68.868 0.033 0.000 0.865 263 T HN 0.069 nan 8.240 nan 0.000 0.435 264 L N 1.503 122.785 121.223 0.099 0.000 2.046 264 L HA 0.033 4.373 4.340 -0.000 0.000 0.208 264 L C 2.624 179.654 176.870 0.266 0.000 1.077 264 L CA 1.914 56.792 54.840 0.063 0.000 0.747 264 L CB -1.087 40.840 42.059 -0.220 0.000 0.896 264 L HN 0.235 nan 8.230 nan 0.000 0.432 265 A N -1.582 121.501 122.820 0.438 0.000 1.877 265 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 265 A C 2.253 179.957 177.584 0.199 0.000 1.186 265 A CA 2.414 54.683 52.037 0.386 0.000 0.620 265 A CB -1.263 17.858 19.000 0.202 0.000 0.822 265 A HN 0.525 nan 8.150 nan 0.000 0.443 266 T N -1.539 113.111 114.554 0.160 0.000 2.708 266 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 266 T C 1.825 176.592 174.700 0.111 0.000 1.037 266 T CA 1.677 63.844 62.100 0.112 0.000 1.146 266 T CB -0.480 68.448 68.868 0.100 0.000 0.865 266 T HN 0.561 nan 8.240 nan 0.000 0.435 267 Y N 1.851 122.178 120.300 0.046 0.000 2.114 267 Y HA -0.070 4.480 4.550 -0.000 0.000 0.284 267 Y C 2.055 177.985 175.900 0.049 0.000 1.143 267 Y CA 1.100 59.218 58.100 0.030 0.000 1.135 267 Y CB -0.592 37.865 38.460 -0.005 0.000 0.980 267 Y HN 0.098 nan 8.280 nan 0.000 0.499 268 L N -0.469 120.781 121.223 0.046 0.000 2.046 268 L HA -0.268 4.072 4.340 -0.000 0.000 0.208 268 L C 2.515 179.356 176.870 -0.048 0.000 1.077 268 L CA 1.374 56.204 54.840 -0.016 0.000 0.747 268 L CB -0.702 41.439 42.059 0.137 0.000 0.896 268 L HN 0.307 nan 8.230 nan 0.000 0.432 269 L N -0.996 120.230 121.223 0.006 0.000 2.083 269 L HA -0.269 4.071 4.340 -0.000 0.000 0.209 269 L C 2.625 179.492 176.870 -0.006 0.000 1.083 269 L CA 1.396 56.240 54.840 0.008 0.000 0.752 269 L CB -0.334 41.739 42.059 0.023 0.000 0.899 269 L HN 0.382 nan 8.230 nan 0.000 0.433 270 M N -0.544 119.024 119.600 -0.053 0.000 2.156 270 M HA -0.194 4.286 4.480 -0.000 0.000 0.264 270 M C 2.194 178.466 176.300 -0.047 0.000 1.067 270 M CA 1.512 56.793 55.300 -0.031 0.000 1.131 270 M CB 0.084 32.630 32.600 -0.089 0.000 1.368 270 M HN 0.213 nan 8.290 nan 0.000 0.416 271 L N 0.752 121.808 121.223 -0.278 0.000 1.994 271 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 271 L C 2.180 179.105 176.870 0.090 0.000 1.071 271 L CA 2.311 57.011 54.840 -0.234 0.000 0.745 271 L CB -0.857 40.948 42.059 -0.424 0.000 0.892 271 L HN 0.468 nan 8.230 nan 0.000 0.431 272 E N -0.816 119.429 120.200 0.075 0.000 2.160 272 E HA -0.185 4.164 4.350 -0.000 0.000 0.195 272 E C 2.020 178.733 176.600 0.187 0.000 0.991 272 E CA 1.185 57.667 56.400 0.137 0.000 0.810 272 E CB -0.518 29.195 29.700 0.022 0.000 0.742 272 E HN 0.615 nan 8.360 nan 0.000 0.466 273 G N -1.360 107.528 108.800 0.147 0.000 2.534 273 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 273 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 273 G C 0.766 175.725 174.900 0.098 0.000 1.128 273 G CA 0.609 45.778 45.100 0.116 0.000 0.784 273 G HN 0.307 nan 8.290 nan 0.000 0.542 274 H N -1.684 117.423 119.070 0.062 0.000 2.539 274 H HA 0.298 4.853 4.556 -0.000 0.000 0.269 274 H C -0.377 174.963 175.328 0.021 0.000 0.980 274 H CA -0.505 55.562 56.048 0.032 0.000 1.152 274 H CB 0.025 29.746 29.762 -0.069 0.000 1.407 274 H HN 0.322 nan 8.280 nan 0.000 0.564 275 Y N 0.475 120.854 120.300 0.133 0.000 2.310 275 Y HA 0.161 4.711 4.550 -0.000 0.000 0.326 275 Y C 0.433 176.457 175.900 0.207 0.000 1.151 275 Y CA -0.501 57.646 58.100 0.078 0.000 1.195 275 Y CB 0.619 39.085 38.460 0.011 0.000 1.210 275 Y HN 0.229 nan 8.280 nan 0.000 0.483 276 H N 2.296 121.468 119.070 0.170 0.000 2.782 276 H HA 0.266 4.822 4.556 -0.000 0.000 0.285 276 H C 0.537 175.932 175.328 0.111 0.000 1.093 276 H CA -0.163 55.951 56.048 0.109 0.000 1.410 276 H CB 1.220 31.039 29.762 0.096 0.000 1.439 276 H HN 0.967 nan 8.280 nan 0.000 0.469 277 A N 3.903 126.837 122.820 0.189 0.000 2.019 277 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 277 A C 2.084 179.735 177.584 0.110 0.000 1.164 277 A CA 1.413 53.523 52.037 0.121 0.000 0.644 277 A CB -0.248 18.797 19.000 0.073 0.000 0.805 277 A HN 0.848 nan 8.150 nan 0.000 0.449 278 N N -0.078 118.692 118.700 0.116 0.000 2.494 278 N HA -0.014 4.726 4.740 -0.000 0.000 0.182 278 N C -0.002 175.584 175.510 0.127 0.000 1.076 278 N CA 0.530 53.638 53.050 0.097 0.000 0.908 278 N CB -0.271 38.257 38.487 0.068 0.000 0.967 278 N HN 0.198 nan 8.380 nan 0.000 0.449 279 V N 1.869 121.886 119.914 0.171 0.000 2.389 279 V HA 0.269 4.389 4.120 -0.000 0.000 0.264 279 V C 1.592 177.771 176.094 0.141 0.000 1.049 279 V CA -0.290 62.113 62.300 0.172 0.000 0.932 279 V CB 0.528 32.475 31.823 0.207 0.000 1.011 279 V HN 0.321 nan 8.190 nan 0.000 0.475 280 A N 4.732 127.632 122.820 0.134 0.000 1.892 280 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 280 A C 1.860 179.548 177.584 0.173 0.000 1.188 280 A CA 2.446 54.565 52.037 0.137 0.000 0.631 280 A CB -0.447 18.632 19.000 0.131 0.000 0.822 280 A HN 0.929 nan 8.150 nan 0.000 0.447 281 Y N -1.167 119.116 120.300 -0.029 0.000 2.472 281 Y HA 0.217 4.767 4.550 -0.000 0.000 0.288 281 Y C 0.904 176.662 175.900 -0.238 0.000 1.154 281 Y CA 0.485 58.504 58.100 -0.135 0.000 1.238 281 Y CB 0.046 38.308 38.460 -0.330 0.000 1.287 281 Y HN 0.392 nan 8.280 nan 0.000 0.524 282 H N 2.138 121.112 119.070 -0.161 0.000 3.220 282 H HA 0.178 4.734 4.556 -0.000 0.000 0.225 282 H C -0.701 174.603 175.328 -0.041 0.000 1.869 282 H CA -0.041 55.830 56.048 -0.296 0.000 1.428 282 H CB -0.908 28.492 29.762 -0.603 0.000 1.792 282 H HN 0.431 nan 8.280 nan 0.000 0.595 283 N N -1.814 116.917 118.700 0.051 0.000 3.091 283 N HA 0.098 4.838 4.740 -0.000 0.000 0.329 283 N C 1.023 176.412 175.510 -0.202 0.000 1.430 283 N CA -0.417 52.703 53.050 0.116 0.000 0.755 283 N CB 0.459 38.995 38.487 0.083 0.000 1.626 283 N HN 0.052 nan 8.380 nan 0.000 0.614 284 S N -1.016 114.477 115.700 -0.345 0.000 2.442 284 S HA -0.127 4.343 4.470 -0.000 0.000 0.236 284 S C 1.469 175.821 174.600 -0.414 0.000 1.007 284 S CA 0.566 58.343 58.200 -0.705 0.000 0.965 284 S CB -0.501 62.470 63.200 -0.382 0.000 0.773 284 S HN 0.491 nan 8.310 nan 0.000 0.504 285 L N 1.662 122.761 121.223 -0.207 0.000 2.109 285 L HA 0.072 4.412 4.340 -0.000 0.000 0.207 285 L C 2.385 179.207 176.870 -0.080 0.000 1.086 285 L CA 2.139 56.911 54.840 -0.114 0.000 0.760 285 L CB -1.111 40.931 42.059 -0.028 0.000 0.910 285 L HN 0.537 nan 8.230 nan 0.000 0.437 286 H N -0.434 118.481 119.070 -0.260 0.000 2.389 286 H HA -0.009 4.546 4.556 -0.000 0.000 0.299 286 H C 2.010 177.138 175.328 -0.334 0.000 1.081 286 H CA 1.612 57.382 56.048 -0.463 0.000 1.345 286 H CB -0.086 29.232 29.762 -0.741 0.000 1.393 286 H HN 0.365 nan 8.280 nan 0.000 0.520 287 A N 1.040 123.572 122.820 -0.480 0.000 1.877 287 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 287 A C 2.656 180.042 177.584 -0.331 0.000 1.186 287 A CA 1.821 53.593 52.037 -0.442 0.000 0.620 287 A CB -1.418 17.161 19.000 -0.701 0.000 0.822 287 A HN 0.632 nan 8.150 nan 0.000 0.443 288 A N -0.030 122.605 122.820 -0.308 0.000 1.902 288 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 288 A C 1.850 179.316 177.584 -0.198 0.000 1.181 288 A CA 2.245 54.154 52.037 -0.214 0.000 0.623 288 A CB -0.739 18.148 19.000 -0.187 0.000 0.818 288 A HN 0.568 nan 8.150 nan 0.000 0.443 289 D N -0.544 119.720 120.400 -0.228 0.000 2.117 289 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 289 D C 1.755 177.879 176.300 -0.294 0.000 0.987 289 D CA 1.600 55.462 54.000 -0.231 0.000 0.829 289 D CB -0.105 40.541 40.800 -0.256 0.000 0.961 289 D HN 0.146 nan 8.370 nan 0.000 0.460 290 V N 0.632 120.318 119.914 -0.381 0.000 2.358 290 V HA -0.160 3.959 4.120 -0.000 0.000 0.246 290 V C 2.572 178.546 176.094 -0.201 0.000 1.047 290 V CA 1.664 63.756 62.300 -0.347 0.000 1.035 290 V CB -0.896 30.623 31.823 -0.507 0.000 0.658 290 V HN 0.345 nan 8.190 nan 0.000 0.452 291 A N -0.795 121.934 122.820 -0.152 0.000 1.902 291 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 291 A C 2.265 179.858 177.584 0.016 0.000 1.181 291 A CA 1.891 53.900 52.037 -0.047 0.000 0.623 291 A CB -0.530 18.448 19.000 -0.035 0.000 0.818 291 A HN 0.494 nan 8.150 nan 0.000 0.443 292 Q N 0.133 119.918 119.800 -0.026 0.000 2.119 292 Q HA -0.111 4.229 4.340 -0.000 0.000 0.201 292 Q C 2.185 178.223 176.000 0.063 0.000 0.972 292 Q CA 1.854 57.680 55.803 0.039 0.000 0.847 292 Q CB -0.215 28.503 28.738 -0.033 0.000 0.903 292 Q HN 0.591 nan 8.270 nan 0.000 0.433 293 S N -0.075 115.584 115.700 -0.070 0.000 2.383 293 S HA -0.084 4.385 4.470 -0.000 0.000 0.227 293 S C 1.953 176.656 174.600 0.173 0.000 1.026 293 S CA 1.479 59.636 58.200 -0.073 0.000 0.981 293 S CB -0.291 62.748 63.200 -0.269 0.000 0.818 293 S HN 0.441 nan 8.310 nan 0.000 0.472 294 T N 0.750 115.355 114.554 0.085 0.000 2.746 294 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 294 T C 1.724 176.522 174.700 0.163 0.000 1.039 294 T CA 1.769 63.923 62.100 0.089 0.000 1.142 294 T CB -0.431 68.456 68.868 0.031 0.000 0.866 294 T HN 0.589 nan 8.240 nan 0.000 0.444 295 H N 0.911 120.044 119.070 0.106 0.000 2.319 295 H HA -0.028 4.528 4.556 -0.000 0.000 0.299 295 H C 1.972 177.402 175.328 0.170 0.000 1.092 295 H CA 1.579 57.706 56.048 0.131 0.000 1.302 295 H CB -0.605 29.230 29.762 0.122 0.000 1.373 295 H HN 0.158 nan 8.280 nan 0.000 0.497 296 V N 0.561 120.505 119.914 0.049 0.000 2.379 296 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 296 V C 2.762 178.935 176.094 0.130 0.000 1.044 296 V CA 1.573 63.912 62.300 0.065 0.000 1.036 296 V CB -0.591 31.455 31.823 0.371 0.000 0.664 296 V HN 0.390 nan 8.190 nan 0.000 0.453 297 L N -0.688 120.672 121.223 0.228 0.000 2.083 297 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 297 L C 2.382 179.386 176.870 0.224 0.000 1.083 297 L CA 1.480 56.443 54.840 0.204 0.000 0.752 297 L CB -0.483 41.654 42.059 0.129 0.000 0.899 297 L HN 0.307 nan 8.230 nan 0.000 0.433 298 L N -0.452 120.869 121.223 0.164 0.000 2.141 298 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 298 L C 2.476 179.444 176.870 0.163 0.000 1.094 298 L CA 0.899 55.853 54.840 0.190 0.000 0.763 298 L CB -0.475 41.669 42.059 0.141 0.000 0.908 298 L HN 0.224 nan 8.230 nan 0.000 0.437 299 A N -1.119 121.739 122.820 0.063 0.000 2.238 299 A HA 0.056 4.375 4.320 -0.000 0.000 0.208 299 A C 0.943 178.560 177.584 0.054 0.000 1.177 299 A CA 0.034 52.089 52.037 0.030 0.000 0.804 299 A CB -0.645 18.311 19.000 -0.074 0.000 0.823 299 A HN 0.257 nan 8.150 nan 0.000 0.482 300 T N 2.457 117.069 114.554 0.096 0.000 2.908 300 T HA 0.133 4.483 4.350 -0.000 0.000 0.301 300 T C -1.424 173.303 174.700 0.045 0.000 1.019 300 T CA -0.313 61.834 62.100 0.079 0.000 1.152 300 T CB 0.748 69.704 68.868 0.147 0.000 0.966 300 T HN 0.153 nan 8.240 nan 0.000 0.540 301 P HA -0.188 nan 4.420 nan 0.000 0.216 301 P C 1.437 178.726 177.300 -0.018 0.000 1.154 301 P CA 1.205 64.301 63.100 -0.006 0.000 0.865 301 P CB 0.013 31.699 31.700 -0.023 0.000 0.789 302 A N -1.257 121.544 122.820 -0.033 0.000 2.125 302 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 302 A C 1.818 179.366 177.584 -0.060 0.000 1.156 302 A CA 1.214 53.215 52.037 -0.059 0.000 0.671 302 A CB -1.283 17.659 19.000 -0.096 0.000 0.794 302 A HN 0.195 nan 8.150 nan 0.000 0.459 303 L N -0.473 120.741 121.223 -0.015 0.000 2.769 303 L HA 0.168 4.508 4.340 -0.000 0.000 0.240 303 L C 0.665 177.520 176.870 -0.025 0.000 1.163 303 L CA -0.324 54.504 54.840 -0.022 0.000 0.962 303 L CB -0.099 42.042 42.059 0.135 0.000 1.258 303 L HN 0.431 nan 8.230 nan 0.000 0.513 304 E N 1.656 121.847 120.200 -0.015 0.000 2.558 304 E HA 0.046 4.396 4.350 -0.000 0.000 0.255 304 E C 1.149 177.730 176.600 -0.032 0.000 0.968 304 E CA 0.735 57.132 56.400 -0.005 0.000 0.939 304 E CB 0.508 30.204 29.700 -0.006 0.000 0.921 304 E HN 0.322 nan 8.360 nan 0.000 0.477 305 A N 2.849 125.665 122.820 -0.007 0.000 2.829 305 A HA -0.237 4.083 4.320 -0.000 0.000 0.267 305 A C 1.088 178.629 177.584 -0.072 0.000 1.370 305 A CA 1.148 53.174 52.037 -0.018 0.000 0.900 305 A CB -2.063 16.925 19.000 -0.020 0.000 1.044 305 A HN 0.482 nan 8.150 nan 0.000 0.691 306 V N -1.885 117.931 119.914 -0.164 0.000 2.446 306 V HA 0.114 4.234 4.120 -0.000 0.000 0.244 306 V C 1.142 176.993 176.094 -0.405 0.000 1.039 306 V CA 1.764 63.840 62.300 -0.373 0.000 1.045 306 V CB -0.385 31.036 31.823 -0.671 0.000 0.681 306 V HN 0.522 nan 8.190 nan 0.000 0.459 307 F N 0.658 120.642 119.950 0.057 0.000 2.425 307 F HA 0.503 5.030 4.527 -0.000 0.000 0.331 307 F C 0.944 176.787 175.800 0.070 0.000 1.085 307 F CA -1.081 56.963 58.000 0.072 0.000 1.028 307 F CB 0.833 39.884 39.000 0.085 0.000 1.177 307 F HN -0.052 nan 8.300 nan 0.000 0.487 308 T N -2.366 112.361 114.554 0.289 0.000 2.788 308 T HA 0.134 4.484 4.350 -0.000 0.000 0.287 308 T C 0.757 175.576 174.700 0.199 0.000 1.007 308 T CA -0.712 61.501 62.100 0.188 0.000 1.005 308 T CB 0.786 69.748 68.868 0.157 0.000 1.012 308 T HN 0.516 nan 8.240 nan 0.000 0.530 309 D N -0.030 120.477 120.400 0.179 0.000 2.178 309 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 309 D C 1.871 178.384 176.300 0.354 0.000 0.980 309 D CA 0.666 54.806 54.000 0.234 0.000 0.842 309 D CB -0.145 40.732 40.800 0.128 0.000 0.948 309 D HN 0.375 nan 8.370 nan 0.000 0.472 310 L N 1.357 122.779 121.223 0.331 0.000 2.056 310 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 310 L C 1.976 178.854 176.870 0.013 0.000 1.078 310 L CA 1.642 56.551 54.840 0.114 0.000 0.749 310 L CB -0.305 41.799 42.059 0.075 0.000 0.901 310 L HN -0.092 nan 8.230 nan 0.000 0.433 311 E N -0.544 119.707 120.200 0.086 0.000 2.106 311 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 311 E C 2.267 178.866 176.600 -0.002 0.000 0.984 311 E CA 1.462 57.895 56.400 0.055 0.000 0.806 311 E CB -0.160 29.625 29.700 0.141 0.000 0.750 311 E HN 0.541 nan 8.360 nan 0.000 0.458 312 I N 0.672 121.273 120.570 0.052 0.000 2.252 312 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 312 I C 2.397 178.535 176.117 0.034 0.000 1.102 312 I CA 0.467 61.794 61.300 0.046 0.000 1.385 312 I CB -0.078 37.989 38.000 0.110 0.000 1.064 312 I HN 0.137 nan 8.210 nan 0.000 0.414 313 L N 1.215 122.439 121.223 0.001 0.000 2.046 313 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 313 L C 2.528 179.425 176.870 0.045 0.000 1.077 313 L CA 2.155 56.956 54.840 -0.066 0.000 0.747 313 L CB -0.764 41.119 42.059 -0.293 0.000 0.896 313 L HN 0.184 nan 8.230 nan 0.000 0.432 314 A N -0.452 122.362 122.820 -0.009 0.000 1.902 314 A HA -0.091 4.228 4.320 -0.000 0.000 0.217 314 A C 2.460 180.129 177.584 0.143 0.000 1.181 314 A CA 1.825 53.900 52.037 0.063 0.000 0.623 314 A CB -1.206 17.793 19.000 -0.002 0.000 0.818 314 A HN 0.584 nan 8.150 nan 0.000 0.443 315 A N -0.384 122.476 122.820 0.066 0.000 1.933 315 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 315 A C 2.163 179.808 177.584 0.102 0.000 1.175 315 A CA 1.512 53.575 52.037 0.043 0.000 0.628 315 A CB -0.551 18.422 19.000 -0.045 0.000 0.814 315 A HN 0.473 nan 8.150 nan 0.000 0.444 316 L N -2.372 118.953 121.223 0.169 0.000 2.109 316 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 316 L C 2.437 179.486 176.870 0.298 0.000 1.086 316 L CA 1.236 56.221 54.840 0.240 0.000 0.760 316 L CB -0.481 41.787 42.059 0.349 0.000 0.910 316 L HN 0.479 nan 8.230 nan 0.000 0.437 317 F N 0.979 121.068 119.950 0.231 0.000 2.113 317 F HA -0.171 4.356 4.527 -0.000 0.000 0.297 317 F C 2.453 178.363 175.800 0.184 0.000 1.103 317 F CA 1.116 59.270 58.000 0.257 0.000 1.248 317 F CB -0.320 38.890 39.000 0.350 0.000 0.999 317 F HN -0.014 nan 8.300 nan 0.000 0.475 318 A N -0.402 122.519 122.820 0.169 0.000 1.883 318 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 318 A C 2.376 179.952 177.584 -0.013 0.000 1.186 318 A CA 2.221 54.279 52.037 0.037 0.000 0.624 318 A CB -1.345 17.710 19.000 0.093 0.000 0.822 318 A HN 0.439 nan 8.150 nan 0.000 0.444 319 S N -0.193 115.508 115.700 0.001 0.000 2.382 319 S HA -0.054 4.415 4.470 -0.000 0.000 0.228 319 S C 2.275 176.900 174.600 0.040 0.000 1.027 319 S CA 1.210 59.388 58.200 -0.038 0.000 0.991 319 S CB -0.472 62.691 63.200 -0.061 0.000 0.823 319 S HN 0.817 nan 8.310 nan 0.000 0.469 320 A N 1.677 124.483 122.820 -0.023 0.000 1.930 320 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 320 A C 2.057 179.626 177.584 -0.025 0.000 1.175 320 A CA 1.448 53.456 52.037 -0.050 0.000 0.627 320 A CB -0.646 18.320 19.000 -0.056 0.000 0.815 320 A HN 0.689 nan 8.150 nan 0.000 0.443 321 I N -3.356 117.115 120.570 -0.165 0.000 3.956 321 I HA 0.080 4.250 4.170 -0.000 0.000 0.333 321 I C 1.897 177.922 176.117 -0.153 0.000 1.302 321 I CA 0.665 61.858 61.300 -0.177 0.000 1.122 321 I CB -0.506 37.240 38.000 -0.423 0.000 1.013 321 I HN 0.476 nan 8.210 nan 0.000 0.405 322 H N 0.985 119.970 119.070 -0.142 0.000 2.492 322 H HA -0.166 4.390 4.556 -0.000 0.000 0.296 322 H C 0.135 175.260 175.328 -0.338 0.000 1.095 322 H CA 1.753 57.714 56.048 -0.144 0.000 1.281 322 H CB -0.209 29.507 29.762 -0.077 0.000 1.374 322 H HN 0.423 nan 8.280 nan 0.000 0.545 323 D N 0.903 120.725 120.400 -0.963 0.000 2.563 323 D HA 0.119 4.759 4.640 -0.000 0.000 0.237 323 D C -0.078 175.699 176.300 -0.872 0.000 1.282 323 D CA -0.291 53.034 54.000 -1.124 0.000 0.816 323 D CB 0.815 41.316 40.800 -0.498 0.000 1.066 323 D HN 0.118 nan 8.370 nan 0.000 0.501 324 V N 1.541 120.908 119.914 -0.912 0.000 2.694 324 V HA -0.048 4.072 4.120 -0.000 0.000 0.306 324 V C 0.713 176.526 176.094 -0.468 0.000 1.054 324 V CA 0.908 62.487 62.300 -1.202 0.000 1.161 324 V CB 0.679 32.045 31.823 -0.761 0.000 0.916 324 V HN 0.382 nan 8.190 nan 0.000 0.490 325 D N 3.064 123.165 120.400 -0.497 0.000 2.945 325 D HA -0.220 4.420 4.640 -0.000 0.000 0.225 325 D C 0.112 176.265 176.300 -0.245 0.000 1.158 325 D CA 1.282 55.128 54.000 -0.256 0.000 0.805 325 D CB -1.465 39.367 40.800 0.055 0.000 1.098 325 D HN 0.888 nan 8.370 nan 0.000 0.426 326 H N -0.019 118.855 119.070 -0.325 0.000 2.886 326 H HA 0.183 4.739 4.556 -0.000 0.000 0.329 326 H C -1.561 173.605 175.328 -0.271 0.000 1.044 326 H CA -0.428 55.544 56.048 -0.127 0.000 1.456 326 H CB 1.360 31.059 29.762 -0.104 0.000 1.464 326 H HN 0.128 nan 8.280 nan 0.000 0.573 327 P HA 0.154 nan 4.420 nan 0.000 0.251 327 P C -0.162 177.298 177.300 0.267 0.000 1.223 327 P CA 0.564 63.761 63.100 0.162 0.000 0.796 327 P CB 0.800 32.540 31.700 0.067 0.000 1.068 328 G N -0.412 108.682 108.800 0.490 0.000 2.906 328 G HA2 -0.148 3.811 3.960 -0.000 0.000 0.686 328 G HA3 -0.148 3.811 3.960 -0.000 0.000 0.686 328 G C 0.357 175.447 174.900 0.318 0.000 1.170 328 G CA -0.573 44.734 45.100 0.344 0.000 0.775 328 G HN -0.126 nan 8.290 nan 0.000 0.630 329 V N 1.562 121.662 119.914 0.311 0.000 2.370 329 V HA -0.256 3.864 4.120 -0.000 0.000 0.252 329 V C 3.036 179.177 176.094 0.078 0.000 1.068 329 V CA 3.378 65.806 62.300 0.213 0.000 1.061 329 V CB -0.523 31.410 31.823 0.184 0.000 0.656 329 V HN 1.630 nan 8.190 nan 0.000 0.455 330 S N -0.295 115.427 115.700 0.037 0.000 2.522 330 S HA -0.017 4.453 4.470 -0.000 0.000 0.227 330 S C 1.256 175.852 174.600 -0.007 0.000 0.986 330 S CA 0.749 58.932 58.200 -0.027 0.000 0.929 330 S CB -0.290 62.872 63.200 -0.064 0.000 0.769 330 S HN 0.701 nan 8.310 nan 0.000 0.529 331 N N 1.818 120.534 118.700 0.027 0.000 2.204 331 N HA 0.121 4.861 4.740 -0.000 0.000 0.219 331 N C 0.335 175.832 175.510 -0.021 0.000 1.151 331 N CA -0.084 52.972 53.050 0.011 0.000 0.867 331 N CB 0.438 38.950 38.487 0.040 0.000 1.043 331 N HN 0.810 nan 8.380 nan 0.000 0.516 347 D N 0.157 120.551 120.400 -0.010 0.000 2.599 347 D HA 0.286 4.926 4.640 -0.000 0.000 0.249 347 D C -0.511 175.787 176.300 -0.003 0.000 1.313 347 D CA 0.065 54.061 54.000 -0.007 0.000 0.815 347 D CB 0.756 41.554 40.800 -0.003 0.000 1.077 347 D HN 0.491 nan 8.370 nan 0.000 0.492 348 A N 0.801 123.619 122.820 -0.004 0.000 2.969 348 A HA 0.382 4.701 4.320 -0.000 0.000 0.328 348 A C 0.733 178.318 177.584 0.000 0.000 1.355 348 A CA -0.382 51.656 52.037 0.002 0.000 1.018 348 A CB 0.008 19.011 19.000 0.006 0.000 1.159 348 A HN -0.026 nan 8.150 nan 0.000 0.505 349 S N 0.121 115.821 115.700 0.000 0.000 3.491 349 S HA -0.170 4.300 4.470 -0.000 0.000 0.371 349 S C 1.435 176.021 174.600 -0.024 0.000 0.980 349 S CA 0.582 58.781 58.200 -0.002 0.000 1.204 349 S CB -1.827 61.382 63.200 0.016 0.000 0.915 349 S HN 0.817 nan 8.310 nan 0.000 0.482 350 V N -0.186 119.703 119.914 -0.040 0.000 2.332 350 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 350 V C 2.193 178.223 176.094 -0.107 0.000 1.055 350 V CA 2.243 64.507 62.300 -0.060 0.000 1.038 350 V CB -0.501 31.281 31.823 -0.068 0.000 0.651 350 V HN 0.647 nan 8.190 nan 0.000 0.450 351 L N 0.325 121.455 121.223 -0.155 0.000 2.027 351 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 351 L C 2.358 178.973 176.870 -0.424 0.000 1.074 351 L CA 1.937 56.592 54.840 -0.308 0.000 0.745 351 L CB -0.802 41.075 42.059 -0.304 0.000 0.898 351 L HN 0.268 nan 8.230 nan 0.000 0.433 352 E N -0.184 119.921 120.200 -0.159 0.000 2.153 352 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 352 E C 2.030 178.608 176.600 -0.038 0.000 0.988 352 E CA 1.009 57.415 56.400 0.011 0.000 0.811 352 E CB -0.367 29.397 29.700 0.107 0.000 0.746 352 E HN 0.458 nan 8.360 nan 0.000 0.466 353 N N -0.257 118.414 118.700 -0.049 0.000 2.309 353 N HA -0.149 4.591 4.740 -0.000 0.000 0.182 353 N C 1.616 177.098 175.510 -0.046 0.000 1.018 353 N CA 0.904 53.941 53.050 -0.022 0.000 0.876 353 N CB -0.132 38.358 38.487 0.005 0.000 0.972 353 N HN 0.308 nan 8.380 nan 0.000 0.434 354 H N 0.439 119.385 119.070 -0.206 0.000 2.395 354 H HA -0.003 4.553 4.556 -0.000 0.000 0.299 354 H C 1.757 176.965 175.328 -0.199 0.000 1.070 354 H CA 1.608 57.526 56.048 -0.215 0.000 1.356 354 H CB -0.005 29.577 29.762 -0.299 0.000 1.401 354 H HN 0.238 nan 8.280 nan 0.000 0.524 355 H N 0.090 119.048 119.070 -0.187 0.000 2.352 355 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 355 H C 2.542 177.668 175.328 -0.336 0.000 1.097 355 H CA 1.528 57.408 56.048 -0.280 0.000 1.311 355 H CB -0.475 29.174 29.762 -0.188 0.000 1.377 355 H HN 0.357 nan 8.280 nan 0.000 0.504 356 L N 0.127 121.238 121.223 -0.186 0.000 2.017 356 L HA -0.153 4.186 4.340 -0.000 0.000 0.208 356 L C 2.909 179.519 176.870 -0.434 0.000 1.073 356 L CA 1.052 55.630 54.840 -0.436 0.000 0.745 356 L CB -0.548 41.332 42.059 -0.299 0.000 0.894 356 L HN 0.218 nan 8.230 nan 0.000 0.432 357 A N -0.357 122.351 122.820 -0.187 0.000 1.883 357 A HA -0.186 4.133 4.320 -0.000 0.000 0.217 357 A C 2.323 179.853 177.584 -0.091 0.000 1.186 357 A CA 2.147 54.153 52.037 -0.051 0.000 0.624 357 A CB -0.945 18.026 19.000 -0.049 0.000 0.822 357 A HN 0.209 nan 8.150 nan 0.000 0.444 358 V N -0.164 119.596 119.914 -0.257 0.000 2.307 358 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 358 V C 2.844 178.858 176.094 -0.133 0.000 1.045 358 V CA 1.939 64.105 62.300 -0.224 0.000 1.024 358 V CB -1.535 30.092 31.823 -0.326 0.000 0.651 358 V HN 0.622 nan 8.190 nan 0.000 0.449 359 G N -0.562 108.137 108.800 -0.168 0.000 2.442 359 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.219 359 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.219 359 G C 1.409 176.484 174.900 0.292 0.000 1.141 359 G CA 0.878 45.954 45.100 -0.040 0.000 0.763 359 G HN 0.431 nan 8.290 nan 0.000 0.554 360 F N 1.682 121.754 119.950 0.204 0.000 2.187 360 F HA 0.074 4.600 4.527 -0.000 0.000 0.295 360 F C 2.675 178.560 175.800 0.143 0.000 1.091 360 F CA 1.035 59.163 58.000 0.212 0.000 1.308 360 F CB -0.557 38.529 39.000 0.144 0.000 1.030 360 F HN 0.288 nan 8.300 nan 0.000 0.487 361 K N 0.831 121.394 120.400 0.271 0.000 2.147 361 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 361 K C 1.800 178.478 176.600 0.130 0.000 1.049 361 K CA 1.557 57.935 56.287 0.152 0.000 0.936 361 K CB -0.769 31.776 32.500 0.076 0.000 0.722 361 K HN 0.287 nan 8.250 nan 0.000 0.446 362 L N 1.124 122.428 121.223 0.135 0.000 2.275 362 L HA -0.085 4.255 4.340 -0.000 0.000 0.215 362 L C 2.288 179.340 176.870 0.304 0.000 1.119 362 L CA 0.644 55.556 54.840 0.121 0.000 0.790 362 L CB -0.413 41.619 42.059 -0.046 0.000 0.919 362 L HN 0.209 nan 8.230 nan 0.000 0.443 363 L N -0.629 120.803 121.223 0.348 0.000 2.362 363 L HA -0.157 4.182 4.340 -0.000 0.000 0.219 363 L C 2.354 179.286 176.870 0.102 0.000 1.134 363 L CA 0.574 55.518 54.840 0.172 0.000 0.807 363 L CB -0.311 41.785 42.059 0.062 0.000 0.927 363 L HN 0.338 nan 8.230 nan 0.000 0.447 364 Q N -0.062 119.803 119.800 0.109 0.000 2.451 364 Q HA 0.199 4.539 4.340 -0.000 0.000 0.206 364 Q C 0.932 176.970 176.000 0.064 0.000 0.947 364 Q CA 0.315 56.160 55.803 0.069 0.000 0.937 364 Q CB -0.047 28.729 28.738 0.063 0.000 1.025 364 Q HN 0.410 nan 8.270 nan 0.000 0.511 365 A N 1.341 124.209 122.820 0.081 0.000 2.386 365 A HA 0.066 4.386 4.320 -0.000 0.000 0.246 365 A C 0.137 177.758 177.584 0.062 0.000 1.089 365 A CA -0.367 51.711 52.037 0.068 0.000 0.790 365 A CB 0.104 19.146 19.000 0.071 0.000 1.042 365 A HN 0.238 nan 8.150 nan 0.000 0.497 366 E N 0.446 120.677 120.200 0.052 0.000 2.493 366 E HA -0.009 4.341 4.350 -0.000 0.000 0.255 366 E C 0.216 176.846 176.600 0.051 0.000 0.999 366 E CA 0.637 57.063 56.400 0.045 0.000 0.934 366 E CB -0.073 29.650 29.700 0.038 0.000 0.940 366 E HN 0.726 nan 8.360 nan 0.000 0.473 367 N N 3.031 121.758 118.700 0.044 0.000 2.740 367 N HA -0.222 4.517 4.740 -0.000 0.000 0.248 367 N C -0.847 174.702 175.510 0.064 0.000 1.062 367 N CA 1.004 54.082 53.050 0.046 0.000 0.704 367 N CB -1.422 37.092 38.487 0.046 0.000 0.968 367 N HN 0.473 nan 8.380 nan 0.000 0.547 368 C N -1.157 118.185 119.300 0.070 0.000 3.559 368 C HA 0.269 4.729 4.460 -0.000 0.000 0.314 368 C C 0.555 175.550 174.990 0.009 0.000 1.419 368 C CA -0.427 58.664 59.018 0.123 0.000 1.775 368 C CB -0.456 27.412 27.740 0.214 0.000 2.430 368 C HN 0.577 nan 8.230 nan 0.000 0.686 369 D N 2.174 122.546 120.400 -0.046 0.000 2.455 369 D HA 0.118 4.758 4.640 -0.000 0.000 0.234 369 D C 1.348 177.509 176.300 -0.232 0.000 1.224 369 D CA -0.126 53.786 54.000 -0.148 0.000 0.999 369 D CB -0.074 40.689 40.800 -0.062 0.000 1.072 369 D HN 0.606 nan 8.370 nan 0.000 0.514 370 I N -0.864 119.416 120.570 -0.484 0.000 2.916 370 I HA -0.057 4.113 4.170 -0.000 0.000 0.267 370 I C 0.449 176.311 176.117 -0.426 0.000 1.263 370 I CA 0.666 61.674 61.300 -0.487 0.000 1.471 370 I CB -0.311 37.287 38.000 -0.671 0.000 1.089 370 I HN 0.038 nan 8.210 nan 0.000 0.468 371 F N 2.197 122.024 119.950 -0.206 0.000 2.641 371 F HA 0.176 4.703 4.527 -0.000 0.000 0.302 371 F C 2.313 178.039 175.800 -0.124 0.000 1.098 371 F CA -0.567 57.311 58.000 -0.204 0.000 1.318 371 F CB -0.761 38.062 39.000 -0.295 0.000 1.035 371 F HN 0.233 nan 8.300 nan 0.000 0.551 372 Q N -0.141 119.681 119.800 0.037 0.000 2.197 372 Q HA -0.214 4.126 4.340 -0.000 0.000 0.207 372 Q C 0.721 176.745 176.000 0.041 0.000 0.984 372 Q CA 1.779 57.598 55.803 0.027 0.000 0.869 372 Q CB -0.483 28.259 28.738 0.006 0.000 0.906 372 Q HN 0.233 nan 8.270 nan 0.000 0.426 373 N N 0.054 118.793 118.700 0.065 0.000 2.276 373 N HA 0.175 4.915 4.740 -0.000 0.000 0.212 373 N C -0.833 174.733 175.510 0.093 0.000 1.127 373 N CA 0.049 53.142 53.050 0.073 0.000 0.834 373 N CB 0.385 38.920 38.487 0.081 0.000 1.014 373 N HN 0.139 nan 8.380 nan 0.000 0.491 374 L N 0.712 121.981 121.223 0.076 0.000 2.357 374 L HA 0.237 4.576 4.340 -0.000 0.000 0.273 374 L C 1.022 177.896 176.870 0.006 0.000 1.080 374 L CA -0.310 54.558 54.840 0.047 0.000 0.803 374 L CB 1.218 43.244 42.059 -0.056 0.000 1.174 374 L HN 0.024 nan 8.230 nan 0.000 0.443 375 S N 1.349 117.050 115.700 0.002 0.000 2.608 375 S HA 0.379 4.849 4.470 -0.000 0.000 0.261 375 S C 1.231 175.803 174.600 -0.047 0.000 1.314 375 S CA -0.086 58.105 58.200 -0.015 0.000 0.992 375 S CB 0.865 64.059 63.200 -0.010 0.000 0.935 375 S HN 0.726 nan 8.310 nan 0.000 0.564 376 A N 1.125 123.918 122.820 -0.046 0.000 1.933 376 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 376 A C 2.188 179.725 177.584 -0.078 0.000 1.175 376 A CA 1.797 53.797 52.037 -0.062 0.000 0.628 376 A CB -0.940 18.030 19.000 -0.049 0.000 0.814 376 A HN 0.943 nan 8.150 nan 0.000 0.444 377 K N -0.523 119.839 120.400 -0.064 0.000 2.057 377 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 377 K C 2.263 178.807 176.600 -0.094 0.000 1.049 377 K CA 1.762 58.007 56.287 -0.071 0.000 0.931 377 K CB -0.191 32.277 32.500 -0.053 0.000 0.714 377 K HN 0.650 nan 8.250 nan 0.000 0.440 378 Q N -0.225 119.521 119.800 -0.090 0.000 2.119 378 Q HA -0.112 4.228 4.340 -0.000 0.000 0.201 378 Q C 2.149 178.022 176.000 -0.212 0.000 0.972 378 Q CA 1.278 57.006 55.803 -0.124 0.000 0.847 378 Q CB 0.017 28.705 28.738 -0.083 0.000 0.903 378 Q HN 0.265 nan 8.270 nan 0.000 0.433 379 R N 0.284 120.657 120.500 -0.212 0.000 2.092 379 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 379 R C 2.278 178.427 176.300 -0.251 0.000 1.119 379 R CA 0.897 56.827 56.100 -0.284 0.000 0.970 379 R CB -0.256 29.914 30.300 -0.217 0.000 0.864 379 R HN 0.243 nan 8.270 nan 0.000 0.440 380 L N -0.089 121.027 121.223 -0.178 0.000 2.056 380 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 380 L C 2.691 179.475 176.870 -0.143 0.000 1.078 380 L CA 1.203 55.955 54.840 -0.148 0.000 0.749 380 L CB -0.436 41.557 42.059 -0.111 0.000 0.901 380 L HN 0.199 nan 8.230 nan 0.000 0.433 381 S N 0.173 115.783 115.700 -0.150 0.000 2.348 381 S HA -0.216 4.254 4.470 -0.000 0.000 0.221 381 S C 2.021 176.542 174.600 -0.132 0.000 1.033 381 S CA 1.485 59.599 58.200 -0.143 0.000 1.010 381 S CB -0.297 62.813 63.200 -0.150 0.000 0.891 381 S HN 0.357 nan 8.310 nan 0.000 0.442 382 L N 1.590 122.690 121.223 -0.205 0.000 2.042 382 L HA -0.083 4.256 4.340 -0.000 0.000 0.210 382 L C 2.714 179.491 176.870 -0.156 0.000 1.076 382 L CA 1.879 56.574 54.840 -0.242 0.000 0.749 382 L CB -0.454 41.304 42.059 -0.502 0.000 0.893 382 L HN 0.320 nan 8.230 nan 0.000 0.432 383 R N -0.154 120.228 120.500 -0.196 0.000 2.083 383 R HA -0.261 4.079 4.340 -0.000 0.000 0.237 383 R C 2.544 178.877 176.300 0.055 0.000 1.137 383 R CA 2.043 58.077 56.100 -0.111 0.000 0.951 383 R CB -0.328 29.804 30.300 -0.280 0.000 0.851 383 R HN 0.386 nan 8.270 nan 0.000 0.434 384 R N 0.159 120.663 120.500 0.007 0.000 2.073 384 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 384 R C 2.322 178.688 176.300 0.111 0.000 1.134 384 R CA 2.052 58.189 56.100 0.061 0.000 0.952 384 R CB -0.194 30.123 30.300 0.028 0.000 0.850 384 R HN 0.270 nan 8.270 nan 0.000 0.433 385 M N -0.165 119.496 119.600 0.101 0.000 2.175 385 M HA -0.136 4.344 4.480 -0.000 0.000 0.264 385 M C 2.227 178.603 176.300 0.126 0.000 1.063 385 M CA 1.245 56.621 55.300 0.126 0.000 1.119 385 M CB -0.021 32.646 32.600 0.110 0.000 1.377 385 M HN 0.065 nan 8.290 nan 0.000 0.415 386 V N 0.853 120.866 119.914 0.165 0.000 2.343 386 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 386 V C 2.222 178.435 176.094 0.197 0.000 1.051 386 V CA 1.738 64.177 62.300 0.233 0.000 1.036 386 V CB -0.519 31.561 31.823 0.429 0.000 0.654 386 V HN 0.416 nan 8.190 nan 0.000 0.451 387 I N 0.009 120.719 120.570 0.233 0.000 2.163 387 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 387 I C 2.340 178.525 176.117 0.113 0.000 1.085 387 I CA 1.707 63.115 61.300 0.179 0.000 1.347 387 I CB -0.525 37.596 38.000 0.203 0.000 1.044 387 I HN 0.326 nan 8.210 nan 0.000 0.408 388 D N 0.518 120.981 120.400 0.106 0.000 2.123 388 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 388 D C 2.287 178.619 176.300 0.053 0.000 0.992 388 D CA 1.535 55.578 54.000 0.072 0.000 0.833 388 D CB -0.156 40.687 40.800 0.072 0.000 0.954 388 D HN 0.346 nan 8.370 nan 0.000 0.455 389 M N -0.082 119.553 119.600 0.059 0.000 2.200 389 M HA -0.092 4.388 4.480 -0.000 0.000 0.265 389 M C 2.286 178.615 176.300 0.047 0.000 1.066 389 M CA 0.628 55.951 55.300 0.038 0.000 1.127 389 M CB 0.147 32.766 32.600 0.031 0.000 1.379 389 M HN -0.129 nan 8.290 nan 0.000 0.420 390 V N 0.667 120.621 119.914 0.067 0.000 2.453 390 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 390 V C 2.202 178.354 176.094 0.096 0.000 1.048 390 V CA 1.361 63.713 62.300 0.087 0.000 1.049 390 V CB -0.556 31.305 31.823 0.064 0.000 0.672 390 V HN 0.464 nan 8.190 nan 0.000 0.457 391 L N 0.275 121.541 121.223 0.071 0.000 2.201 391 L HA -0.088 4.252 4.340 -0.000 0.000 0.212 391 L C 2.503 179.397 176.870 0.039 0.000 1.105 391 L CA 1.256 56.131 54.840 0.059 0.000 0.775 391 L CB -0.660 41.426 42.059 0.046 0.000 0.913 391 L HN 0.371 nan 8.230 nan 0.000 0.440 392 A N -0.250 122.585 122.820 0.024 0.000 2.209 392 A HA -0.099 4.221 4.320 -0.000 0.000 0.212 392 A C 2.112 179.683 177.584 -0.021 0.000 1.158 392 A CA 1.456 53.475 52.037 -0.029 0.000 0.742 392 A CB -0.668 18.314 19.000 -0.029 0.000 0.790 392 A HN 0.499 nan 8.150 nan 0.000 0.472 393 T N -2.878 111.727 114.554 0.085 0.000 3.107 393 T HA 0.076 4.425 4.350 -0.000 0.000 0.249 393 T C 0.347 175.166 174.700 0.199 0.000 1.096 393 T CA 0.264 62.479 62.100 0.192 0.000 1.012 393 T CB -0.259 68.759 68.868 0.251 0.000 0.977 393 T HN 0.269 nan 8.240 nan 0.000 0.527 394 D N 1.538 122.008 120.400 0.118 0.000 2.339 394 D HA 0.107 4.747 4.640 -0.000 0.000 0.256 394 D C 1.222 177.582 176.300 0.099 0.000 1.214 394 D CA -0.489 53.577 54.000 0.110 0.000 0.877 394 D CB 0.726 41.567 40.800 0.068 0.000 1.111 394 D HN -0.063 nan 8.370 nan 0.000 0.478 395 M N 2.555 122.244 119.600 0.148 0.000 2.435 395 M HA -0.151 4.328 4.480 -0.000 0.000 0.262 395 M C 1.896 178.281 176.300 0.142 0.000 1.065 395 M CA 0.790 56.192 55.300 0.170 0.000 1.076 395 M CB -1.143 31.556 32.600 0.165 0.000 1.403 395 M HN 0.522 nan 8.290 nan 0.000 0.454 396 S N -0.668 115.089 115.700 0.096 0.000 2.515 396 S HA -0.037 4.433 4.470 -0.000 0.000 0.231 396 S C 1.491 176.126 174.600 0.060 0.000 0.987 396 S CA 0.544 58.790 58.200 0.076 0.000 0.936 396 S CB -0.041 63.190 63.200 0.051 0.000 0.766 396 S HN 0.304 nan 8.310 nan 0.000 0.528 397 K N 0.392 120.815 120.400 0.039 0.000 2.358 397 K HA 0.187 4.507 4.320 -0.000 0.000 0.197 397 K C 1.333 177.906 176.600 -0.045 0.000 1.025 397 K CA 0.377 56.656 56.287 -0.013 0.000 1.104 397 K CB -0.504 31.968 32.500 -0.047 0.000 0.855 397 K HN 0.613 nan 8.250 nan 0.000 0.531 398 H N 1.915 120.935 119.070 -0.083 0.000 2.265 398 H HA -0.097 4.458 4.556 -0.000 0.000 0.295 398 H C 1.834 177.164 175.328 0.003 0.000 1.084 398 H CA 2.167 58.181 56.048 -0.056 0.000 1.261 398 H CB 0.175 30.008 29.762 0.118 0.000 1.360 398 H HN -0.106 nan 8.280 nan 0.000 0.487 399 M N 0.449 120.002 119.600 -0.079 0.000 2.080 399 M HA -0.179 4.301 4.480 -0.000 0.000 0.260 399 M C 1.925 178.151 176.300 -0.123 0.000 1.068 399 M CA 1.327 56.554 55.300 -0.121 0.000 1.109 399 M CB -0.982 31.628 32.600 0.017 0.000 1.342 399 M HN 0.436 nan 8.290 nan 0.000 0.405 400 N N 0.354 119.006 118.700 -0.079 0.000 2.188 400 N HA -0.040 4.700 4.740 -0.000 0.000 0.184 400 N C 1.958 177.415 175.510 -0.089 0.000 1.018 400 N CA 1.002 54.013 53.050 -0.065 0.000 0.858 400 N CB -0.245 38.218 38.487 -0.040 0.000 0.989 400 N HN 0.372 nan 8.380 nan 0.000 0.426 401 L N 0.417 121.563 121.223 -0.129 0.000 2.056 401 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 401 L C 2.269 179.073 176.870 -0.110 0.000 1.078 401 L CA 0.559 55.325 54.840 -0.124 0.000 0.749 401 L CB -0.308 41.638 42.059 -0.187 0.000 0.901 401 L HN 0.122 nan 8.230 nan 0.000 0.433 402 L N 0.105 121.218 121.223 -0.184 0.000 2.083 402 L HA -0.138 4.201 4.340 -0.000 0.000 0.209 402 L C 2.605 179.423 176.870 -0.086 0.000 1.083 402 L CA 1.976 56.723 54.840 -0.154 0.000 0.752 402 L CB -0.726 41.173 42.059 -0.267 0.000 0.899 402 L HN 0.143 nan 8.230 nan 0.000 0.433 403 A N -0.754 122.017 122.820 -0.081 0.000 1.902 403 A HA -0.218 4.101 4.320 -0.000 0.000 0.217 403 A C 1.991 179.552 177.584 -0.038 0.000 1.181 403 A CA 1.880 53.888 52.037 -0.048 0.000 0.623 403 A CB -0.822 18.154 19.000 -0.040 0.000 0.818 403 A HN 0.522 nan 8.150 nan 0.000 0.443 404 D N -0.424 119.952 120.400 -0.040 0.000 2.117 404 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 404 D C 1.831 178.118 176.300 -0.021 0.000 0.987 404 D CA 1.261 55.243 54.000 -0.029 0.000 0.829 404 D CB -0.470 40.312 40.800 -0.029 0.000 0.961 404 D HN 0.331 nan 8.370 nan 0.000 0.460 405 L N 1.277 122.491 121.223 -0.015 0.000 2.046 405 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 405 L C 1.912 178.770 176.870 -0.020 0.000 1.077 405 L CA 1.756 56.597 54.840 0.001 0.000 0.747 405 L CB -0.309 41.769 42.059 0.032 0.000 0.896 405 L HN -0.128 nan 8.230 nan 0.000 0.432 406 K N -1.488 118.896 120.400 -0.026 0.000 2.147 406 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 406 K C 1.860 178.441 176.600 -0.031 0.000 1.049 406 K CA 1.744 58.013 56.287 -0.030 0.000 0.936 406 K CB -0.270 32.214 32.500 -0.027 0.000 0.722 406 K HN 0.381 nan 8.250 nan 0.000 0.446 407 T N 1.051 115.588 114.554 -0.028 0.000 2.857 407 T HA -0.039 4.310 4.350 -0.000 0.000 0.266 407 T C 1.720 176.401 174.700 -0.032 0.000 1.048 407 T CA 0.834 62.917 62.100 -0.028 0.000 1.139 407 T CB 0.026 68.880 68.868 -0.024 0.000 0.874 407 T HN 0.084 nan 8.240 nan 0.000 0.455 408 M N 0.851 120.430 119.600 -0.034 0.000 2.175 408 M HA -0.005 4.475 4.480 -0.000 0.000 0.264 408 M C 2.390 178.655 176.300 -0.059 0.000 1.063 408 M CA 0.974 56.248 55.300 -0.042 0.000 1.119 408 M CB -1.224 31.354 32.600 -0.036 0.000 1.377 408 M HN 0.141 nan 8.290 nan 0.000 0.415 409 V N 1.235 121.112 119.914 -0.063 0.000 2.270 409 V HA -0.268 3.851 4.120 -0.000 0.000 0.245 409 V C 2.379 178.436 176.094 -0.061 0.000 1.043 409 V CA 2.195 64.450 62.300 -0.075 0.000 1.014 409 V CB -1.035 30.745 31.823 -0.073 0.000 0.645 409 V HN 0.564 nan 8.190 nan 0.000 0.447 410 E N 1.498 121.669 120.200 -0.048 0.000 2.110 410 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 410 E C 1.704 178.280 176.600 -0.039 0.000 0.988 410 E CA 1.837 58.212 56.400 -0.041 0.000 0.804 410 E CB -0.565 29.116 29.700 -0.032 0.000 0.745 410 E HN 0.676 nan 8.360 nan 0.000 0.458 411 T N -1.450 113.080 114.554 -0.039 0.000 3.206 411 T HA 0.143 4.493 4.350 -0.000 0.000 0.253 411 T C 0.519 175.193 174.700 -0.043 0.000 1.042 411 T CA -0.625 61.453 62.100 -0.037 0.000 0.931 411 T CB 0.096 68.945 68.868 -0.031 0.000 1.029 411 T HN 0.050 nan 8.240 nan 0.000 0.564 412 K N 1.883 122.251 120.400 -0.053 0.000 2.518 412 K HA 0.074 4.394 4.320 -0.000 0.000 0.276 412 K C -0.664 175.903 176.600 -0.055 0.000 0.974 412 K CA 0.431 56.681 56.287 -0.062 0.000 0.986 412 K CB 0.344 32.799 32.500 -0.076 0.000 0.901 412 K HN 0.333 nan 8.250 nan 0.000 0.497 413 K N 2.769 123.134 120.400 -0.058 0.000 2.565 413 K HA 0.255 4.575 4.320 -0.000 0.000 0.249 413 K C -1.098 175.467 176.600 -0.057 0.000 0.958 413 K CA -0.875 55.382 56.287 -0.051 0.000 0.806 413 K CB 2.021 34.495 32.500 -0.044 0.000 1.194 413 K HN 0.447 nan 8.250 nan 0.000 0.434 414 V N -0.927 118.956 119.914 -0.051 0.000 2.815 414 V HA 0.614 4.734 4.120 -0.000 0.000 0.314 414 V C 0.373 176.441 176.094 -0.043 0.000 1.064 414 V CA -0.720 61.549 62.300 -0.052 0.000 0.952 414 V CB 1.485 33.278 31.823 -0.049 0.000 1.020 414 V HN 0.880 nan 8.190 nan 0.000 0.439 415 T N 0.693 115.221 114.554 -0.044 0.000 2.732 415 T HA 0.242 4.592 4.350 -0.000 0.000 0.287 415 T C 1.191 175.873 174.700 -0.030 0.000 0.993 415 T CA 0.461 62.540 62.100 -0.036 0.000 0.966 415 T CB 0.845 69.691 68.868 -0.037 0.000 1.047 415 T HN 0.806 nan 8.240 nan 0.000 0.527 416 S N 0.000 115.685 115.700 -0.025 0.000 2.419 416 S HA 0.014 4.484 4.470 -0.000 0.000 0.233 416 S C 1.794 176.382 174.600 -0.021 0.000 1.016 416 S CA 0.721 58.909 58.200 -0.021 0.000 0.974 416 S CB -0.635 62.554 63.200 -0.018 0.000 0.786 416 S HN 0.571 nan 8.310 nan 0.000 0.492 417 L N 0.853 122.062 121.223 -0.023 0.000 2.610 417 L HA 0.150 4.490 4.340 -0.000 0.000 0.232 417 L C 1.522 178.376 176.870 -0.027 0.000 1.149 417 L CA 0.310 55.136 54.840 -0.023 0.000 0.872 417 L CB -0.800 41.245 42.059 -0.023 0.000 0.992 417 L HN 0.477 nan 8.230 nan 0.000 0.447 418 G N 0.609 109.391 108.800 -0.030 0.000 2.182 418 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.248 418 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.248 418 G C -0.104 174.770 174.900 -0.044 0.000 1.042 418 G CA 0.070 45.150 45.100 -0.033 0.000 0.775 418 G HN 0.135 nan 8.290 nan 0.000 0.501 419 V N 1.118 121.002 119.914 -0.050 0.000 2.513 419 V HA 0.556 4.676 4.120 -0.000 0.000 0.299 419 V C 1.194 177.241 176.094 -0.079 0.000 1.035 419 V CA -1.058 61.203 62.300 -0.064 0.000 0.889 419 V CB 1.855 33.642 31.823 -0.061 0.000 0.988 419 V HN 0.352 nan 8.190 nan 0.000 0.440 420 L N 3.918 125.080 121.223 -0.101 0.000 2.506 420 L HA 0.148 4.488 4.340 -0.000 0.000 0.281 420 L C -0.224 176.575 176.870 -0.118 0.000 1.228 420 L CA -0.011 54.760 54.840 -0.115 0.000 0.850 420 L CB 0.339 42.312 42.059 -0.143 0.000 1.110 420 L HN 0.466 nan 8.230 nan 0.000 0.496 421 L N 4.994 126.158 121.223 -0.099 0.000 2.295 421 L HA 0.375 4.715 4.340 -0.000 0.000 0.281 421 L C -0.565 176.253 176.870 -0.087 0.000 1.018 421 L CA 0.301 55.089 54.840 -0.088 0.000 0.841 421 L CB 0.609 42.631 42.059 -0.062 0.000 1.218 421 L HN 0.420 nan 8.230 nan 0.000 0.424 422 L N 5.012 126.171 121.223 -0.106 0.000 2.732 422 L HA 0.337 4.677 4.340 -0.000 0.000 0.246 422 L C 0.321 177.162 176.870 -0.048 0.000 1.407 422 L CA -0.343 54.447 54.840 -0.083 0.000 0.861 422 L CB 0.611 42.598 42.059 -0.120 0.000 1.161 422 L HN 0.482 nan 8.230 nan 0.000 0.510 423 D N 0.090 120.472 120.400 -0.030 0.000 2.263 423 D HA -0.052 4.587 4.640 -0.000 0.000 0.208 423 D C 0.527 176.845 176.300 0.029 0.000 0.971 423 D CA 1.099 55.097 54.000 -0.005 0.000 0.867 423 D CB 0.224 41.019 40.800 -0.008 0.000 0.929 423 D HN 0.327 nan 8.370 nan 0.000 0.492 424 N N 0.413 119.131 118.700 0.030 0.000 2.426 424 N HA -0.017 4.722 4.740 -0.000 0.000 0.275 424 N C 0.592 176.157 175.510 0.092 0.000 1.019 424 N CA -0.331 52.755 53.050 0.061 0.000 0.941 424 N CB 1.384 39.892 38.487 0.035 0.000 1.123 424 N HN 0.020 nan 8.380 nan 0.000 0.486 425 Y N 3.127 123.447 120.300 0.032 0.000 2.165 425 Y HA -0.266 4.284 4.550 -0.000 0.000 0.286 425 Y C 1.997 177.929 175.900 0.054 0.000 1.155 425 Y CA 1.849 59.980 58.100 0.052 0.000 1.164 425 Y CB -0.164 38.321 38.460 0.042 0.000 0.978 425 Y HN 0.500 nan 8.280 nan 0.000 0.513 426 S N 0.326 115.988 115.700 -0.064 0.000 2.392 426 S HA -0.237 4.233 4.470 -0.000 0.000 0.232 426 S C 1.525 176.028 174.600 -0.162 0.000 1.041 426 S CA 1.652 59.771 58.200 -0.135 0.000 1.026 426 S CB -0.380 62.814 63.200 -0.009 0.000 0.845 426 S HN 0.602 nan 8.310 nan 0.000 0.465 427 D N 0.537 120.880 120.400 -0.095 0.000 2.183 427 D HA 0.046 4.686 4.640 -0.000 0.000 0.205 427 D C 2.158 178.430 176.300 -0.047 0.000 0.962 427 D CA 0.548 54.513 54.000 -0.059 0.000 0.849 427 D CB -0.177 40.605 40.800 -0.030 0.000 0.978 427 D HN 0.317 nan 8.370 nan 0.000 0.488 428 R N 0.326 120.794 120.500 -0.054 0.000 2.083 428 R HA -0.119 4.220 4.340 -0.000 0.000 0.237 428 R C 2.274 178.584 176.300 0.017 0.000 1.137 428 R CA 0.766 56.921 56.100 0.092 0.000 0.951 428 R CB -0.348 30.056 30.300 0.173 0.000 0.851 428 R HN 0.117 nan 8.270 nan 0.000 0.434 429 I N 1.514 121.897 120.570 -0.313 0.000 2.394 429 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 429 I C 1.941 177.994 176.117 -0.108 0.000 1.136 429 I CA 1.552 62.691 61.300 -0.269 0.000 1.425 429 I CB -0.163 37.541 38.000 -0.493 0.000 1.079 429 I HN 0.161 nan 8.210 nan 0.000 0.425 430 Q N -0.604 119.143 119.800 -0.090 0.000 2.084 430 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 430 Q C 2.284 178.310 176.000 0.043 0.000 0.978 430 Q CA 1.993 57.781 55.803 -0.026 0.000 0.844 430 Q CB -0.238 28.483 28.738 -0.027 0.000 0.898 430 Q HN 0.431 nan 8.270 nan 0.000 0.426 431 V N 1.095 121.067 119.914 0.097 0.000 2.358 431 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 431 V C 2.191 178.409 176.094 0.208 0.000 1.047 431 V CA 1.423 63.853 62.300 0.216 0.000 1.035 431 V CB -0.481 31.526 31.823 0.306 0.000 0.658 431 V HN 0.335 nan 8.190 nan 0.000 0.452 432 L N -0.548 120.721 121.223 0.076 0.000 2.046 432 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 432 L C 2.714 179.566 176.870 -0.030 0.000 1.077 432 L CA 1.657 56.452 54.840 -0.074 0.000 0.747 432 L CB -0.582 41.373 42.059 -0.175 0.000 0.896 432 L HN 0.385 nan 8.230 nan 0.000 0.432 433 Q N -0.368 119.430 119.800 -0.004 0.000 2.050 433 Q HA -0.186 4.153 4.340 -0.000 0.000 0.202 433 Q C 2.041 178.053 176.000 0.019 0.000 0.980 433 Q CA 1.368 57.170 55.803 -0.002 0.000 0.840 433 Q CB -0.155 28.577 28.738 -0.011 0.000 0.898 433 Q HN 0.517 nan 8.270 nan 0.000 0.424 434 N N 0.770 119.504 118.700 0.055 0.000 2.244 434 N HA -0.125 4.614 4.740 -0.000 0.000 0.183 434 N C 1.871 177.332 175.510 -0.082 0.000 1.016 434 N CA 0.666 53.763 53.050 0.078 0.000 0.866 434 N CB -0.059 38.532 38.487 0.175 0.000 0.980 434 N HN 0.215 nan 8.380 nan 0.000 0.430 435 L N 1.006 122.168 121.223 -0.101 0.000 2.017 435 L HA -0.139 4.200 4.340 -0.000 0.000 0.208 435 L C 2.057 178.755 176.870 -0.287 0.000 1.073 435 L CA 1.087 55.699 54.840 -0.380 0.000 0.745 435 L CB -0.171 41.816 42.059 -0.120 0.000 0.894 435 L HN -0.113 nan 8.230 nan 0.000 0.432 436 V N -0.763 119.066 119.914 -0.142 0.000 2.515 436 V HA -0.285 3.835 4.120 -0.000 0.000 0.250 436 V C 2.416 178.449 176.094 -0.102 0.000 1.058 436 V CA 1.864 64.091 62.300 -0.123 0.000 1.064 436 V CB -0.897 30.875 31.823 -0.086 0.000 0.675 436 V HN 0.623 nan 8.190 nan 0.000 0.461 437 H N -0.340 118.634 119.070 -0.160 0.000 2.353 437 H HA -0.171 4.385 4.556 -0.000 0.000 0.300 437 H C 2.234 177.460 175.328 -0.170 0.000 1.090 437 H CA 2.209 58.189 56.048 -0.114 0.000 1.327 437 H CB -0.611 29.112 29.762 -0.064 0.000 1.383 437 H HN 0.394 nan 8.280 nan 0.000 0.508 438 C N 0.460 119.508 119.300 -0.420 0.000 2.429 438 C HA 0.013 4.473 4.460 -0.000 0.000 0.277 438 C C 3.123 177.997 174.990 -0.192 0.000 1.262 438 C CA 1.004 59.611 59.018 -0.686 0.000 1.733 438 C CB -1.355 25.636 27.740 -1.248 0.000 2.010 438 C HN 0.788 nan 8.230 nan 0.000 0.483 439 A N 0.364 123.103 122.820 -0.134 0.000 1.940 439 A HA -0.259 4.060 4.320 -0.000 0.000 0.219 439 A C 1.839 179.384 177.584 -0.066 0.000 1.176 439 A CA 2.393 54.421 52.037 -0.016 0.000 0.631 439 A CB -0.706 18.239 19.000 -0.092 0.000 0.814 439 A HN 0.591 nan 8.150 nan 0.000 0.446 440 D N -0.653 119.679 120.400 -0.114 0.000 2.219 440 D HA -0.033 4.606 4.640 -0.000 0.000 0.205 440 D C 1.107 177.472 176.300 0.109 0.000 0.970 440 D CA 0.778 54.758 54.000 -0.034 0.000 0.851 440 D CB -0.094 40.698 40.800 -0.013 0.000 0.943 440 D HN 0.396 nan 8.370 nan 0.000 0.488 441 L N 0.315 121.577 121.223 0.064 0.000 3.062 441 L HA 0.217 4.557 4.340 -0.000 0.000 0.255 441 L C 1.351 178.480 176.870 0.430 0.000 1.274 441 L CA -0.040 54.920 54.840 0.201 0.000 1.047 441 L CB 0.326 42.393 42.059 0.013 0.000 1.402 441 L HN 0.015 nan 8.230 nan 0.000 0.550 442 S N -2.958 112.950 115.700 0.346 0.000 2.558 442 S HA -0.034 4.435 4.470 -0.000 0.000 0.217 442 S C 1.260 175.915 174.600 0.091 0.000 0.975 442 S CA 0.032 58.452 58.200 0.366 0.000 0.912 442 S CB -0.288 63.086 63.200 0.290 0.000 0.776 442 S HN 0.502 nan 8.310 nan 0.000 0.526 443 N N 3.212 121.967 118.700 0.092 0.000 2.069 443 N HA -0.105 4.635 4.740 -0.000 0.000 0.196 443 N C -1.049 174.498 175.510 0.061 0.000 1.024 443 N CA 1.815 54.952 53.050 0.144 0.000 0.869 443 N CB -0.853 37.810 38.487 0.293 0.000 1.035 443 N HN 0.493 nan 8.380 nan 0.000 0.434 444 P HA -0.071 nan 4.420 nan 0.000 0.234 444 P C 0.699 177.720 177.300 -0.464 0.000 1.167 444 P CA 1.331 63.979 63.100 -0.754 0.000 0.763 444 P CB -0.032 31.448 31.700 -0.367 0.000 0.835 445 T N -4.710 109.665 114.554 -0.300 0.000 3.086 445 T HA 0.162 4.511 4.350 -0.000 0.000 0.250 445 T C 0.781 175.520 174.700 0.064 0.000 1.074 445 T CA -0.247 61.712 62.100 -0.236 0.000 0.988 445 T CB -0.130 68.430 68.868 -0.513 0.000 0.988 445 T HN -0.137 nan 8.240 nan 0.000 0.530 446 K N 2.216 122.630 120.400 0.023 0.000 2.095 446 K HA 0.477 4.797 4.320 -0.000 0.000 0.252 446 K C -2.874 173.796 176.600 0.116 0.000 0.977 446 K CA -2.883 53.455 56.287 0.085 0.000 0.900 446 K CB 0.674 33.243 32.500 0.114 0.000 1.060 446 K HN 0.020 nan 8.250 nan 0.000 0.449 447 P HA -0.090 nan 4.420 nan 0.000 0.264 447 P C 0.998 178.390 177.300 0.152 0.000 1.183 447 P CA -0.083 63.086 63.100 0.115 0.000 0.763 447 P CB 0.392 32.152 31.700 0.099 0.000 0.807 448 L N 7.709 129.018 121.223 0.142 0.000 2.034 448 L HA -0.189 4.150 4.340 -0.000 0.000 0.217 448 L C -0.870 176.088 176.870 0.147 0.000 1.077 448 L CA 2.811 57.764 54.840 0.188 0.000 0.769 448 L CB -2.117 40.024 42.059 0.137 0.000 0.890 448 L HN 0.460 nan 8.230 nan 0.000 0.435 449 P HA -0.181 nan 4.420 nan 0.000 0.216 449 P C 2.075 179.354 177.300 -0.035 0.000 1.153 449 P CA 1.558 64.659 63.100 0.002 0.000 0.858 449 P CB -0.028 31.667 31.700 -0.007 0.000 0.789 450 L N -2.868 118.392 121.223 0.062 0.000 2.044 450 L HA -0.168 4.171 4.340 -0.000 0.000 0.205 450 L C 2.572 179.556 176.870 0.190 0.000 1.075 450 L CA 1.329 56.228 54.840 0.099 0.000 0.747 450 L CB -1.139 41.077 42.059 0.262 0.000 0.903 450 L HN -0.042 nan 8.230 nan 0.000 0.435 451 Y N 1.455 121.873 120.300 0.196 0.000 2.165 451 Y HA -0.240 4.310 4.550 -0.000 0.000 0.286 451 Y C 2.720 178.722 175.900 0.170 0.000 1.155 451 Y CA 1.433 59.708 58.100 0.290 0.000 1.164 451 Y CB -0.329 38.264 38.460 0.220 0.000 0.978 451 Y HN 0.007 nan 8.280 nan 0.000 0.513 452 R N -0.323 120.171 120.500 -0.010 0.000 2.120 452 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 452 R C 2.270 178.444 176.300 -0.210 0.000 1.123 452 R CA 1.722 57.723 56.100 -0.166 0.000 0.975 452 R CB -0.268 29.970 30.300 -0.105 0.000 0.866 452 R HN 0.519 nan 8.270 nan 0.000 0.446 453 Q N -0.894 118.725 119.800 -0.301 0.000 2.123 453 Q HA -0.156 4.184 4.340 -0.000 0.000 0.199 453 Q C 1.737 177.591 176.000 -0.243 0.000 0.966 453 Q CA 1.348 56.847 55.803 -0.506 0.000 0.845 453 Q CB -0.057 27.941 28.738 -1.234 0.000 0.907 453 Q HN 0.462 nan 8.270 nan 0.000 0.439 454 W N 0.473 121.820 121.300 0.079 0.000 2.381 454 W HA -0.153 4.507 4.660 -0.000 0.000 0.301 454 W C 2.432 178.914 176.519 -0.062 0.000 1.205 454 W CA 0.982 58.445 57.345 0.198 0.000 1.285 454 W CB -0.246 29.395 29.460 0.303 0.000 1.133 454 W HN 0.067 nan 8.180 nan 0.000 0.521 455 T N -0.217 114.328 114.554 -0.015 0.000 2.720 455 T HA -0.278 4.072 4.350 -0.000 0.000 0.268 455 T C 1.085 175.694 174.700 -0.151 0.000 1.037 455 T CA 1.996 63.958 62.100 -0.231 0.000 1.144 455 T CB -0.544 68.067 68.868 -0.427 0.000 0.864 455 T HN 0.148 nan 8.240 nan 0.000 0.444 456 D N 0.395 120.728 120.400 -0.111 0.000 2.144 456 D HA -0.060 4.580 4.640 -0.000 0.000 0.199 456 D C 2.369 178.662 176.300 -0.011 0.000 0.984 456 D CA 0.918 54.872 54.000 -0.077 0.000 0.834 456 D CB 0.084 40.820 40.800 -0.107 0.000 0.955 456 D HN 0.259 nan 8.370 nan 0.000 0.465 457 R N -0.262 120.268 120.500 0.050 0.000 2.073 457 R HA 0.031 4.371 4.340 -0.000 0.000 0.229 457 R C 2.499 178.848 176.300 0.082 0.000 1.120 457 R CA 0.902 57.085 56.100 0.138 0.000 0.967 457 R CB -0.242 30.258 30.300 0.334 0.000 0.862 457 R HN 0.310 nan 8.270 nan 0.000 0.436 458 I N 0.742 121.267 120.570 -0.075 0.000 2.226 458 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 458 I C 2.462 178.506 176.117 -0.123 0.000 1.100 458 I CA 1.461 62.591 61.300 -0.283 0.000 1.374 458 I CB -0.167 37.495 38.000 -0.563 0.000 1.057 458 I HN 0.208 nan 8.210 nan 0.000 0.413 459 M N 0.016 119.565 119.600 -0.085 0.000 2.159 459 M HA -0.184 4.296 4.480 -0.000 0.000 0.263 459 M C 2.531 178.978 176.300 0.245 0.000 1.063 459 M CA 1.808 57.129 55.300 0.036 0.000 1.110 459 M CB -0.452 32.188 32.600 0.067 0.000 1.374 459 M HN 0.327 nan 8.290 nan 0.000 0.411 460 A N 0.036 122.960 122.820 0.174 0.000 1.902 460 A HA -0.214 4.105 4.320 -0.000 0.000 0.217 460 A C 1.963 179.660 177.584 0.189 0.000 1.181 460 A CA 1.940 54.095 52.037 0.197 0.000 0.623 460 A CB -0.735 18.337 19.000 0.121 0.000 0.818 460 A HN 0.555 nan 8.150 nan 0.000 0.443 461 E N -1.474 118.810 120.200 0.140 0.000 2.106 461 E HA -0.180 4.169 4.350 -0.000 0.000 0.192 461 E C 1.712 178.376 176.600 0.107 0.000 0.984 461 E CA 1.052 57.528 56.400 0.125 0.000 0.806 461 E CB -0.231 29.540 29.700 0.119 0.000 0.750 461 E HN 0.597 nan 8.360 nan 0.000 0.458 462 F N -0.168 119.714 119.950 -0.113 0.000 2.171 462 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 462 F C 1.293 176.884 175.800 -0.348 0.000 1.090 462 F CA 1.324 59.154 58.000 -0.284 0.000 1.293 462 F CB -0.023 38.691 39.000 -0.476 0.000 1.013 462 F HN 0.021 nan 8.300 nan 0.000 0.486 463 F N -0.046 119.974 119.950 0.117 0.000 2.727 463 F HA 0.159 4.686 4.527 -0.000 0.000 0.302 463 F C 0.887 176.680 175.800 -0.012 0.000 1.097 463 F CA -0.176 57.834 58.000 0.016 0.000 1.330 463 F CB -0.629 38.421 39.000 0.083 0.000 1.084 463 F HN -0.225 nan 8.300 nan 0.000 0.578 464 Q N 2.469 122.352 119.800 0.137 0.000 2.244 464 Q HA -0.043 4.297 4.340 -0.000 0.000 0.276 464 Q C 0.501 176.529 176.000 0.048 0.000 1.122 464 Q CA 0.347 56.207 55.803 0.094 0.000 0.920 464 Q CB 0.251 29.042 28.738 0.088 0.000 1.186 464 Q HN 0.493 nan 8.270 nan 0.000 0.393 492 V N 0.385 120.175 119.914 -0.207 0.000 2.823 492 V HA 0.905 5.025 4.120 -0.000 0.000 0.312 492 V C -0.463 175.818 176.094 0.311 0.000 1.072 492 V CA 0.196 62.481 62.300 -0.025 0.000 0.937 492 V CB 1.590 33.425 31.823 0.021 0.000 1.013 492 V HN 0.840 nan 8.190 nan 0.000 0.430 493 G N 1.946 110.957 108.800 0.352 0.000 2.350 493 G HA2 0.101 4.061 3.960 -0.000 0.000 0.274 493 G HA3 0.101 4.061 3.960 -0.000 0.000 0.274 493 G C -0.683 174.479 174.900 0.436 0.000 1.621 493 G CA -0.247 45.099 45.100 0.409 0.000 0.935 493 G HN 0.686 nan 8.290 nan 0.000 0.694 494 F N 2.714 122.797 119.950 0.221 0.000 2.084 494 F HA 0.105 4.632 4.527 -0.000 0.000 0.296 494 F C 2.427 178.354 175.800 0.211 0.000 1.111 494 F CA 1.869 59.983 58.000 0.190 0.000 1.224 494 F CB -0.224 38.865 39.000 0.148 0.000 0.991 494 F HN 0.448 nan 8.300 nan 0.000 0.471 495 I N 0.232 120.842 120.570 0.067 0.000 2.179 495 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 495 I C 2.069 178.146 176.117 -0.066 0.000 1.088 495 I CA 1.655 62.899 61.300 -0.093 0.000 1.357 495 I CB -0.612 37.433 38.000 0.074 0.000 1.051 495 I HN 0.106 nan 8.210 nan 0.000 0.409 496 D N 0.114 120.497 120.400 -0.028 0.000 2.117 496 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 496 D C 1.860 177.934 176.300 -0.376 0.000 0.987 496 D CA 1.793 55.642 54.000 -0.251 0.000 0.829 496 D CB -0.194 40.368 40.800 -0.397 0.000 0.961 496 D HN 0.420 nan 8.370 nan 0.000 0.460 497 Y N -0.764 119.584 120.300 0.080 0.000 2.458 497 Y HA 0.317 4.866 4.550 -0.000 0.000 0.254 497 Y C 1.979 177.926 175.900 0.078 0.000 1.120 497 Y CA -0.056 58.099 58.100 0.092 0.000 1.282 497 Y CB 0.610 39.132 38.460 0.102 0.000 1.109 497 Y HN -0.084 nan 8.280 nan 0.000 0.526 498 I N -1.846 118.774 120.570 0.083 0.000 3.518 498 I HA 0.103 4.272 4.170 -0.000 0.000 0.260 498 I C 2.286 178.331 176.117 -0.121 0.000 1.148 498 I CA 0.708 61.989 61.300 -0.031 0.000 1.440 498 I CB -0.395 37.562 38.000 -0.071 0.000 1.485 498 I HN -0.016 nan 8.210 nan 0.000 0.456 499 A N 0.520 123.129 122.820 -0.351 0.000 1.873 499 A HA -0.250 4.070 4.320 -0.000 0.000 0.215 499 A C 2.324 179.966 177.584 0.096 0.000 1.186 499 A CA 1.734 53.674 52.037 -0.160 0.000 0.616 499 A CB -1.136 17.640 19.000 -0.373 0.000 0.823 499 A HN 0.530 nan 8.150 nan 0.000 0.442 500 H N 0.487 119.543 119.070 -0.025 0.000 2.293 500 H HA -0.066 4.489 4.556 -0.000 0.000 0.300 500 H C -0.648 174.719 175.328 0.064 0.000 1.082 500 H CA 2.167 58.233 56.048 0.030 0.000 1.308 500 H CB -1.005 28.727 29.762 -0.050 0.000 1.375 500 H HN 0.261 nan 8.280 nan 0.000 0.495 501 P HA -0.159 nan 4.420 nan 0.000 0.216 501 P C 1.894 179.154 177.300 -0.066 0.000 1.150 501 P CA 1.060 64.132 63.100 -0.046 0.000 0.843 501 P CB -0.167 31.589 31.700 0.094 0.000 0.787 502 L N -1.988 119.222 121.223 -0.022 0.000 2.023 502 L HA 0.015 4.355 4.340 -0.000 0.000 0.205 502 L C 2.086 178.860 176.870 -0.161 0.000 1.073 502 L CA 1.661 56.449 54.840 -0.087 0.000 0.745 502 L CB -1.397 40.596 42.059 -0.110 0.000 0.900 502 L HN -0.072 nan 8.230 nan 0.000 0.435 503 W N 0.442 121.716 121.300 -0.044 0.000 2.402 503 W HA -0.131 4.529 4.660 -0.000 0.000 0.286 503 W C 2.622 179.126 176.519 -0.026 0.000 1.221 503 W CA 1.342 58.682 57.345 -0.008 0.000 1.257 503 W CB -0.051 29.380 29.460 -0.048 0.000 1.120 503 W HN 0.324 nan 8.180 nan 0.000 0.551 504 E N -0.294 119.898 120.200 -0.014 0.000 2.072 504 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 504 E C 1.806 178.402 176.600 -0.006 0.000 0.985 504 E CA 1.835 58.181 56.400 -0.090 0.000 0.801 504 E CB -0.122 29.360 29.700 -0.363 0.000 0.750 504 E HN 0.094 nan 8.360 nan 0.000 0.452 505 T N 0.810 115.357 114.554 -0.013 0.000 2.777 505 T HA -0.168 4.181 4.350 -0.000 0.000 0.266 505 T C 1.241 175.958 174.700 0.030 0.000 1.040 505 T CA 1.099 63.197 62.100 -0.002 0.000 1.141 505 T CB -0.445 68.418 68.868 -0.009 0.000 0.868 505 T HN 0.437 nan 8.240 nan 0.000 0.444 506 W N 2.111 123.365 121.300 -0.077 0.000 2.358 506 W HA -0.096 4.564 4.660 -0.000 0.000 0.303 506 W C 2.450 178.983 176.519 0.023 0.000 1.208 506 W CA 1.180 58.491 57.345 -0.056 0.000 1.274 506 W CB -0.471 28.902 29.460 -0.145 0.000 1.138 506 W HN 0.299 nan 8.180 nan 0.000 0.515 507 A N 0.711 123.626 122.820 0.158 0.000 1.940 507 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 507 A C 1.669 179.246 177.584 -0.012 0.000 1.176 507 A CA 2.131 54.221 52.037 0.089 0.000 0.631 507 A CB -1.003 18.087 19.000 0.150 0.000 0.814 507 A HN 0.226 nan 8.150 nan 0.000 0.446 508 D N -0.555 119.824 120.400 -0.035 0.000 2.144 508 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 508 D C 1.829 178.057 176.300 -0.119 0.000 0.978 508 D CA 1.121 55.088 54.000 -0.055 0.000 0.833 508 D CB -0.359 40.403 40.800 -0.063 0.000 0.961 508 D HN 0.359 nan 8.370 nan 0.000 0.470 509 L N 0.683 121.763 121.223 -0.238 0.000 2.046 509 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 509 L C 1.830 178.498 176.870 -0.337 0.000 1.077 509 L CA 1.343 55.982 54.840 -0.334 0.000 0.747 509 L CB -0.044 41.683 42.059 -0.553 0.000 0.896 509 L HN 0.058 nan 8.230 nan 0.000 0.432 510 V N -3.687 115.997 119.914 -0.384 0.000 3.214 510 V HA 0.201 4.320 4.120 -0.000 0.000 0.330 510 V C 0.985 177.001 176.094 -0.130 0.000 1.403 510 V CA -0.672 61.466 62.300 -0.269 0.000 1.143 510 V CB -1.357 30.270 31.823 -0.328 0.000 1.098 510 V HN 0.373 nan 8.190 nan 0.000 0.463 511 H N 4.129 123.112 119.070 -0.145 0.000 3.115 511 H HA 0.089 4.644 4.556 -0.000 0.000 0.324 511 H C -1.560 173.723 175.328 -0.074 0.000 1.007 511 H CA 0.350 56.344 56.048 -0.090 0.000 1.385 511 H CB 1.813 31.530 29.762 -0.075 0.000 1.351 511 H HN 0.350 nan 8.280 nan 0.000 0.592 512 P HA 0.056 nan 4.420 nan 0.000 0.261 512 P C 0.280 177.358 177.300 -0.370 0.000 1.352 512 P CA -0.137 62.397 63.100 -0.943 0.000 0.891 512 P CB 0.430 31.614 31.700 -0.860 0.000 1.383 513 D N 1.837 122.103 120.400 -0.223 0.000 2.158 513 D HA -0.154 4.485 4.640 -0.000 0.000 0.197 513 D C 1.639 177.875 176.300 -0.107 0.000 0.995 513 D CA 1.736 55.658 54.000 -0.130 0.000 0.846 513 D CB -0.430 40.324 40.800 -0.077 0.000 0.941 513 D HN 0.266 nan 8.370 nan 0.000 0.456 514 A N 0.008 122.786 122.820 -0.070 0.000 2.423 514 A HA 0.085 4.405 4.320 -0.000 0.000 0.246 514 A C 1.767 179.315 177.584 -0.059 0.000 1.278 514 A CA -0.065 51.948 52.037 -0.040 0.000 0.903 514 A CB 0.186 19.293 19.000 0.178 0.000 0.997 514 A HN -0.048 nan 8.150 nan 0.000 0.510 515 Q N 1.039 120.796 119.800 -0.072 0.000 2.135 515 Q HA -0.195 4.144 4.340 -0.000 0.000 0.204 515 Q C 0.989 176.947 176.000 -0.069 0.000 0.981 515 Q CA 2.235 58.012 55.803 -0.042 0.000 0.856 515 Q CB -0.276 28.436 28.738 -0.043 0.000 0.902 515 Q HN 0.575 nan 8.270 nan 0.000 0.425 516 D N -0.782 119.555 120.400 -0.105 0.000 2.149 516 D HA -0.148 4.491 4.640 -0.000 0.000 0.198 516 D C 1.569 177.783 176.300 -0.144 0.000 0.990 516 D CA 0.836 54.772 54.000 -0.108 0.000 0.839 516 D CB -0.067 40.664 40.800 -0.115 0.000 0.948 516 D HN 0.229 nan 8.370 nan 0.000 0.460 517 L N 0.195 121.276 121.223 -0.236 0.000 2.056 517 L HA -0.089 4.250 4.340 -0.000 0.000 0.207 517 L C 2.428 179.160 176.870 -0.231 0.000 1.078 517 L CA 1.019 55.663 54.840 -0.327 0.000 0.749 517 L CB -0.637 41.078 42.059 -0.574 0.000 0.901 517 L HN 0.095 nan 8.230 nan 0.000 0.433 518 L N -0.945 120.203 121.223 -0.124 0.000 2.093 518 L HA -0.197 4.142 4.340 -0.000 0.000 0.208 518 L C 2.155 178.997 176.870 -0.047 0.000 1.085 518 L CA 0.947 55.759 54.840 -0.046 0.000 0.755 518 L CB -0.649 41.428 42.059 0.030 0.000 0.904 518 L HN 0.270 nan 8.230 nan 0.000 0.435 519 D N -0.539 119.831 120.400 -0.051 0.000 2.144 519 D HA -0.149 4.490 4.640 -0.000 0.000 0.199 519 D C 2.159 178.428 176.300 -0.052 0.000 0.984 519 D CA 1.558 55.533 54.000 -0.042 0.000 0.834 519 D CB -0.205 40.575 40.800 -0.035 0.000 0.955 519 D HN 0.230 nan 8.370 nan 0.000 0.465 520 T N 1.152 115.666 114.554 -0.066 0.000 2.777 520 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 520 T C 1.906 176.551 174.700 -0.092 0.000 1.040 520 T CA 0.358 62.424 62.100 -0.058 0.000 1.141 520 T CB -0.286 68.559 68.868 -0.038 0.000 0.868 520 T HN 0.022 nan 8.240 nan 0.000 0.444 521 L N 1.613 122.757 121.223 -0.132 0.000 2.012 521 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 521 L C 2.436 179.236 176.870 -0.116 0.000 1.073 521 L CA 1.987 56.737 54.840 -0.151 0.000 0.748 521 L CB -0.681 41.295 42.059 -0.138 0.000 0.891 521 L HN 0.303 nan 8.230 nan 0.000 0.431 522 E N -0.963 119.184 120.200 -0.089 0.000 2.085 522 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 522 E C 1.705 178.237 176.600 -0.114 0.000 0.994 522 E CA 1.533 57.871 56.400 -0.104 0.000 0.801 522 E CB -0.072 29.583 29.700 -0.074 0.000 0.743 522 E HN 0.556 nan 8.360 nan 0.000 0.453 523 D N 0.440 120.794 120.400 -0.076 0.000 2.097 523 D HA -0.140 4.499 4.640 -0.000 0.000 0.195 523 D C 1.613 177.886 176.300 -0.044 0.000 0.989 523 D CA 0.869 54.839 54.000 -0.051 0.000 0.827 523 D CB -0.431 40.358 40.800 -0.019 0.000 0.966 523 D HN 0.207 nan 8.370 nan 0.000 0.456 524 N N 0.541 119.218 118.700 -0.038 0.000 2.381 524 N HA -0.129 4.611 4.740 -0.000 0.000 0.182 524 N C 1.654 177.155 175.510 -0.016 0.000 1.025 524 N CA 0.376 53.449 53.050 0.038 0.000 0.888 524 N CB -0.084 38.404 38.487 0.002 0.000 0.965 524 N HN 0.067 nan 8.380 nan 0.000 0.438 525 R N 1.447 121.811 120.500 -0.226 0.000 2.299 525 R HA 0.080 4.420 4.340 -0.000 0.000 0.197 525 R C -0.251 175.497 176.300 -0.920 0.000 0.971 525 R CA 0.425 56.155 56.100 -0.617 0.000 1.030 525 R CB 0.002 30.036 30.300 -0.442 0.000 0.932 525 R HN -0.014 nan 8.270 nan 0.000 0.477 526 E N 0.406 120.345 120.200 -0.435 0.000 1.893 526 E HA -0.041 4.308 4.350 -0.000 0.000 0.269 526 E C -0.004 176.550 176.600 -0.077 0.000 1.129 526 E CA -0.151 56.076 56.400 -0.289 0.000 0.904 526 E CB -0.258 29.379 29.700 -0.105 0.000 1.077 526 E HN 0.379 nan 8.360 nan 0.000 0.407 527 W N 0.859 122.170 121.300 0.018 0.000 2.325 527 W HA -0.222 4.438 4.660 -0.000 0.000 0.299 527 W C 1.086 177.461 176.519 -0.239 0.000 1.215 527 W CA 0.183 57.455 57.345 -0.121 0.000 1.244 527 W CB -0.249 29.088 29.460 -0.206 0.000 1.140 527 W HN 0.525 nan 8.180 nan 0.000 0.523 528 Y N 0.113 120.548 120.300 0.225 0.000 2.532 528 Y HA 0.163 4.713 4.550 -0.000 0.000 0.283 528 Y C 1.316 177.264 175.900 0.079 0.000 1.181 528 Y CA -0.001 58.179 58.100 0.133 0.000 1.256 528 Y CB -0.530 37.993 38.460 0.105 0.000 1.112 528 Y HN -0.135 nan 8.280 nan 0.000 0.521 529 Q N 0.000 119.894 119.800 0.157 0.000 2.315 529 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 529 Q CA 0.000 55.863 55.803 0.100 0.000 1.022 529 Q CB 0.000 28.772 28.738 0.057 0.000 1.108 529 Q HN 0.000 nan 8.270 nan 0.000 0.481