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 3a9e_1_B DATA FIRST_RESID 177 DATA SEQUENCE SYTLTPEVGE LIEKVRKAHQ ETFPALCQLG KYTTNNSSEQ RVSLDIDLWD DATA SEQUENCE KFSELSTKCI IKTVEFAKQL PGFTTLTIAD QITLLKAACL DILILRICTR DATA SEQUENCE YTPEQDTMTF SDGLTLNRTQ MHNAGFGPLT DLVFAFANQL LPLEMDDAET DATA SEQUENCE GLLSAICLIC GDRQDLEQPD RVDMLQEPLL EALKVYVRKR RPSRPHMFPK DATA SEQUENCE MLMKITDLRS ISAKGAERVI TLKMEIPGSM PPLIQEMLE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 177 S C 0.000 174.484 174.600 -0.194 0.000 1.055 177 S CA 0.000 58.021 58.200 -0.299 0.000 1.107 177 S CB 0.000 63.067 63.200 -0.221 0.000 0.593 178 Y N 2.612 122.892 120.300 -0.033 0.000 3.091 178 Y HA -0.112 4.438 4.550 -0.000 0.000 0.189 178 Y C 0.364 176.248 175.900 -0.027 0.000 1.520 178 Y CA 0.680 58.757 58.100 -0.038 0.000 1.121 178 Y CB -2.746 35.684 38.460 -0.050 0.000 1.411 178 Y HN 0.536 nan 8.280 nan 0.000 0.459 179 T N -1.993 112.607 114.554 0.078 0.000 2.913 179 T HA 0.540 4.889 4.350 -0.000 0.000 0.297 179 T C -0.052 174.685 174.700 0.062 0.000 1.029 179 T CA -0.910 61.222 62.100 0.053 0.000 1.104 179 T CB 1.996 70.876 68.868 0.020 0.000 0.964 179 T HN 0.307 nan 8.240 nan 0.000 0.532 180 L N 3.267 124.524 121.223 0.057 0.000 2.272 180 L HA 0.340 4.680 4.340 -0.000 0.000 0.284 180 L C 0.515 177.411 176.870 0.042 0.000 1.045 180 L CA 0.056 54.933 54.840 0.061 0.000 0.842 180 L CB 0.625 42.732 42.059 0.079 0.000 1.224 180 L HN 0.906 nan 8.230 nan 0.000 0.430 181 T N 6.933 121.507 114.554 0.034 0.000 2.934 181 T HA 0.023 4.373 4.350 -0.000 0.000 0.306 181 T C -1.548 173.165 174.700 0.021 0.000 1.042 181 T CA -0.407 61.707 62.100 0.022 0.000 1.145 181 T CB 0.709 69.587 68.868 0.016 0.000 0.982 181 T HN 0.453 nan 8.240 nan 0.000 0.544 182 P HA -0.104 nan 4.420 nan 0.000 0.216 182 P C 1.414 178.720 177.300 0.010 0.000 1.150 182 P CA 0.790 63.899 63.100 0.015 0.000 0.843 182 P CB 0.267 31.974 31.700 0.011 0.000 0.787 183 E N -0.669 119.536 120.200 0.008 0.000 2.072 183 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 183 E C 1.861 178.462 176.600 0.003 0.000 0.985 183 E CA 0.876 57.279 56.400 0.005 0.000 0.801 183 E CB -0.939 28.764 29.700 0.004 0.000 0.750 183 E HN -0.075 nan 8.360 nan 0.000 0.452 184 V N -0.198 119.720 119.914 0.006 0.000 2.323 184 V HA -0.119 4.000 4.120 -0.000 0.000 0.244 184 V C 2.260 178.354 176.094 0.000 0.000 1.041 184 V CA 1.809 64.112 62.300 0.004 0.000 1.025 184 V CB -0.964 30.867 31.823 0.013 0.000 0.656 184 V HN 0.481 nan 8.190 nan 0.000 0.451 185 G N -0.587 108.221 108.800 0.014 0.000 2.442 185 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 185 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 185 G C 1.470 176.368 174.900 -0.004 0.000 1.141 185 G CA 0.958 46.068 45.100 0.016 0.000 0.763 185 G HN 0.566 nan 8.290 nan 0.000 0.554 186 E N -0.381 119.818 120.200 -0.002 0.000 2.072 186 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 186 E C 2.425 179.014 176.600 -0.019 0.000 0.985 186 E CA 0.765 57.161 56.400 -0.007 0.000 0.801 186 E CB -0.191 29.507 29.700 -0.002 0.000 0.750 186 E HN 0.356 nan 8.360 nan 0.000 0.452 187 L N 1.467 122.677 121.223 -0.022 0.000 2.012 187 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 187 L C 2.088 178.927 176.870 -0.053 0.000 1.073 187 L CA 1.595 56.416 54.840 -0.031 0.000 0.748 187 L CB -0.426 41.618 42.059 -0.025 0.000 0.891 187 L HN 0.100 nan 8.230 nan 0.000 0.431 188 I N -0.530 119.994 120.570 -0.077 0.000 2.264 188 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 188 I C 2.437 178.481 176.117 -0.122 0.000 1.111 188 I CA 1.435 62.644 61.300 -0.151 0.000 1.382 188 I CB -0.285 37.569 38.000 -0.242 0.000 1.060 188 I HN 0.360 nan 8.210 nan 0.000 0.418 189 E N 1.195 121.355 120.200 -0.067 0.000 2.107 189 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 189 E C 2.056 178.648 176.600 -0.014 0.000 0.982 189 E CA 1.185 57.565 56.400 -0.033 0.000 0.809 189 E CB 0.048 29.742 29.700 -0.011 0.000 0.756 189 E HN 0.247 nan 8.360 nan 0.000 0.459 190 K N -0.378 120.010 120.400 -0.020 0.000 2.032 190 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 190 K C 2.044 178.639 176.600 -0.009 0.000 1.048 190 K CA 1.550 57.827 56.287 -0.017 0.000 0.927 190 K CB -0.184 32.296 32.500 -0.032 0.000 0.712 190 K HN 0.035 nan 8.250 nan 0.000 0.441 191 V N 1.231 121.136 119.914 -0.015 0.000 2.295 191 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 191 V C 2.421 178.596 176.094 0.136 0.000 1.049 191 V CA 1.962 64.282 62.300 0.033 0.000 1.024 191 V CB -0.542 31.288 31.823 0.011 0.000 0.648 191 V HN 0.338 nan 8.190 nan 0.000 0.447 192 R N 0.283 120.819 120.500 0.060 0.000 2.073 192 R HA -0.172 4.167 4.340 -0.000 0.000 0.234 192 R C 2.399 178.786 176.300 0.145 0.000 1.134 192 R CA 1.504 57.659 56.100 0.091 0.000 0.952 192 R CB -0.226 30.083 30.300 0.016 0.000 0.850 192 R HN 0.288 nan 8.270 nan 0.000 0.433 193 K N 0.421 120.878 120.400 0.096 0.000 2.063 193 K HA -0.114 4.205 4.320 -0.000 0.000 0.208 193 K C 2.049 178.730 176.600 0.134 0.000 1.048 193 K CA 1.529 57.871 56.287 0.092 0.000 0.928 193 K CB -0.482 32.049 32.500 0.052 0.000 0.713 193 K HN 0.353 nan 8.250 nan 0.000 0.442 194 A N 0.516 123.434 122.820 0.163 0.000 1.902 194 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 194 A C 2.123 179.987 177.584 0.466 0.000 1.181 194 A CA 2.018 54.197 52.037 0.237 0.000 0.623 194 A CB -0.689 18.351 19.000 0.066 0.000 0.818 194 A HN 0.460 nan 8.150 nan 0.000 0.443 195 H N -0.609 118.685 119.070 0.374 0.000 2.333 195 H HA -0.034 4.522 4.556 -0.000 0.000 0.302 195 H C 2.218 177.637 175.328 0.151 0.000 1.075 195 H CA 2.011 58.163 56.048 0.173 0.000 1.348 195 H CB -0.130 29.671 29.762 0.065 0.000 1.393 195 H HN 0.556 nan 8.280 nan 0.000 0.509 196 Q N 0.157 120.079 119.800 0.203 0.000 2.061 196 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 196 Q C 2.122 178.151 176.000 0.049 0.000 0.984 196 Q CA 1.849 57.720 55.803 0.113 0.000 0.846 196 Q CB -0.005 28.805 28.738 0.118 0.000 0.902 196 Q HN 0.659 nan 8.270 nan 0.000 0.421 197 E N -0.369 119.875 120.200 0.073 0.000 2.274 197 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 197 E C 1.555 178.182 176.600 0.045 0.000 0.996 197 E CA 1.458 57.889 56.400 0.053 0.000 0.840 197 E CB 0.169 29.907 29.700 0.063 0.000 0.772 197 E HN 0.428 nan 8.360 nan 0.000 0.491 198 T N -2.533 112.055 114.554 0.057 0.000 3.044 198 T HA 0.162 4.512 4.350 -0.000 0.000 0.260 198 T C -0.027 174.706 174.700 0.055 0.000 1.019 198 T CA -0.461 61.673 62.100 0.057 0.000 0.921 198 T CB 0.116 69.052 68.868 0.114 0.000 1.053 198 T HN 0.051 nan 8.240 nan 0.000 0.533 199 F N 1.946 121.753 119.950 -0.238 0.000 3.483 199 F HA 0.427 4.954 4.527 -0.001 0.000 0.393 199 F C -3.109 172.563 175.800 -0.214 0.000 1.240 199 F CA -1.941 55.878 58.000 -0.301 0.000 1.320 199 F CB 1.396 40.032 39.000 -0.607 0.000 1.965 199 F HN -0.126 nan 8.300 nan 0.000 0.715 200 P HA 0.197 nan 4.420 nan 0.000 0.265 200 P C -0.405 176.696 177.300 -0.331 0.000 1.193 200 P CA 0.101 63.039 63.100 -0.271 0.000 0.765 200 P CB 0.810 32.375 31.700 -0.224 0.000 0.823 201 A N 2.708 125.459 122.820 -0.116 0.000 2.429 201 A HA 0.047 4.366 4.320 -0.000 0.000 0.242 201 A C 1.355 178.885 177.584 -0.089 0.000 1.088 201 A CA -0.209 51.802 52.037 -0.043 0.000 0.784 201 A CB -0.385 18.633 19.000 0.030 0.000 1.038 201 A HN 0.657 nan 8.150 nan 0.000 0.501 202 L N 1.805 123.001 121.223 -0.044 0.000 2.046 202 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 202 L C 2.463 179.308 176.870 -0.041 0.000 1.077 202 L CA 2.937 57.745 54.840 -0.053 0.000 0.747 202 L CB -0.932 41.113 42.059 -0.023 0.000 0.896 202 L HN 0.878 nan 8.230 nan 0.000 0.432 203 C N -1.852 117.435 119.300 -0.023 0.000 2.466 203 C HA -0.004 4.456 4.460 -0.000 0.000 0.278 203 C C 1.876 176.856 174.990 -0.017 0.000 1.288 203 C CA -0.275 58.733 59.018 -0.017 0.000 1.722 203 C CB -1.409 26.328 27.740 -0.006 0.000 2.017 203 C HN 0.540 nan 8.230 nan 0.000 0.488 204 Q N 0.927 120.714 119.800 -0.020 0.000 2.380 204 Q HA 0.416 4.755 4.340 -0.000 0.000 0.254 204 Q C -0.626 175.355 176.000 -0.031 0.000 0.927 204 Q CA 0.443 56.234 55.803 -0.020 0.000 0.950 204 Q CB -0.145 28.582 28.738 -0.017 0.000 1.206 204 Q HN 0.658 nan 8.270 nan 0.000 0.414 205 L N -0.842 120.365 121.223 -0.028 0.000 2.505 205 L HA 0.543 4.883 4.340 -0.000 0.000 0.266 205 L C -0.369 176.500 176.870 -0.003 0.000 0.954 205 L CA -0.440 54.385 54.840 -0.026 0.000 0.852 205 L CB 1.954 43.982 42.059 -0.052 0.000 1.282 205 L HN 0.129 nan 8.230 nan 0.000 0.403 206 G N 3.641 112.450 108.800 0.014 0.000 2.380 206 G HA2 0.450 4.410 3.960 -0.000 0.000 0.262 206 G HA3 0.450 4.410 3.960 -0.000 0.000 0.262 206 G C -0.655 174.290 174.900 0.076 0.000 1.243 206 G CA -0.426 44.695 45.100 0.035 0.000 0.865 206 G HN 0.599 nan 8.290 nan 0.000 0.513 207 K N 0.503 120.951 120.400 0.081 0.000 2.185 207 K HA 0.626 4.946 4.320 -0.000 0.000 0.240 207 K C -1.203 175.519 176.600 0.203 0.000 0.983 207 K CA -0.807 55.544 56.287 0.107 0.000 0.873 207 K CB 2.255 34.775 32.500 0.033 0.000 1.118 207 K HN 0.726 nan 8.250 nan 0.000 0.441 208 Y N -2.612 117.705 120.300 0.029 0.000 2.521 208 Y HA 0.443 4.993 4.550 -0.000 0.000 0.328 208 Y C -1.098 174.832 175.900 0.051 0.000 1.151 208 Y CA -0.861 57.258 58.100 0.032 0.000 1.054 208 Y CB 1.753 40.230 38.460 0.028 0.000 1.338 208 Y HN 0.599 nan 8.280 nan 0.000 0.453 209 T N 1.384 115.899 114.554 -0.064 0.000 2.724 209 T HA 0.829 5.179 4.350 -0.000 0.000 0.274 209 T C -0.461 174.249 174.700 0.016 0.000 0.984 209 T CA 0.207 62.228 62.100 -0.132 0.000 1.024 209 T CB 1.467 70.307 68.868 -0.046 0.000 1.320 209 T HN 1.178 nan 8.240 nan 0.000 0.555 210 T N -0.473 114.091 114.554 0.018 0.000 2.693 210 T HA 0.463 4.813 4.350 -0.000 0.000 0.278 210 T C 0.643 175.372 174.700 0.048 0.000 0.994 210 T CA -0.544 61.594 62.100 0.064 0.000 1.033 210 T CB 1.137 70.050 68.868 0.075 0.000 1.342 210 T HN 0.639 nan 8.240 nan 0.000 0.538 211 N N 0.176 118.907 118.700 0.051 0.000 2.463 211 N HA -0.001 4.739 4.740 -0.000 0.000 0.183 211 N C -0.099 175.434 175.510 0.038 0.000 1.064 211 N CA -0.134 52.940 53.050 0.040 0.000 0.879 211 N CB -0.606 37.904 38.487 0.038 0.000 1.148 211 N HN 0.711 nan 8.380 nan 0.000 0.451 212 N N 1.330 120.057 118.700 0.045 0.000 2.483 212 N HA 0.001 4.741 4.740 -0.000 0.000 0.264 212 N C 0.231 175.769 175.510 0.047 0.000 1.197 212 N CA 0.344 53.421 53.050 0.045 0.000 0.927 212 N CB 1.041 39.558 38.487 0.051 0.000 1.065 212 N HN 0.206 nan 8.380 nan 0.000 0.461 213 S N 0.134 115.859 115.700 0.042 0.000 3.490 213 S HA -0.225 4.245 4.470 -0.000 0.000 0.301 213 S C 0.570 175.193 174.600 0.038 0.000 1.233 213 S CA 0.945 59.172 58.200 0.044 0.000 0.914 213 S CB -1.976 61.261 63.200 0.061 0.000 1.047 213 S HN 1.029 nan 8.310 nan 0.000 0.602 214 S N -1.257 114.460 115.700 0.028 0.000 2.634 214 S HA 0.345 4.815 4.470 -0.000 0.000 0.221 214 S C 0.959 175.561 174.600 0.003 0.000 0.952 214 S CA 0.506 58.717 58.200 0.018 0.000 0.930 214 S CB 0.565 63.776 63.200 0.018 0.000 0.780 214 S HN 0.579 nan 8.310 nan 0.000 0.498 215 E N 1.853 122.056 120.200 0.004 0.000 2.048 215 E HA 0.218 4.568 4.350 -0.000 0.000 0.193 215 E C 0.403 176.991 176.600 -0.018 0.000 0.956 215 E CA 0.947 57.343 56.400 -0.006 0.000 0.846 215 E CB 0.088 29.788 29.700 -0.001 0.000 0.827 215 E HN 0.662 nan 8.360 nan 0.000 0.466 216 Q N -0.019 119.772 119.800 -0.015 0.000 2.399 216 Q HA 0.478 4.818 4.340 -0.000 0.000 0.276 216 Q C -0.804 175.175 176.000 -0.034 0.000 1.098 216 Q CA -0.975 54.809 55.803 -0.032 0.000 0.827 216 Q CB 2.168 30.891 28.738 -0.025 0.000 1.386 216 Q HN 0.029 nan 8.270 nan 0.000 0.443 217 R N 0.460 120.910 120.500 -0.083 0.000 2.594 217 R HA 0.419 4.759 4.340 -0.000 0.000 0.272 217 R C -0.658 175.631 176.300 -0.017 0.000 1.074 217 R CA -0.020 56.006 56.100 -0.123 0.000 1.105 217 R CB 0.575 30.650 30.300 -0.376 0.000 1.008 217 R HN 0.284 nan 8.270 nan 0.000 0.472 218 V N 0.549 120.529 119.914 0.111 0.000 3.087 218 V HA 0.031 4.150 4.120 -0.000 0.000 0.306 218 V C 1.013 177.223 176.094 0.192 0.000 1.187 218 V CA -0.490 61.882 62.300 0.121 0.000 0.999 218 V CB 1.988 33.860 31.823 0.081 0.000 1.049 218 V HN 0.944 nan 8.190 nan 0.000 0.431 219 S N 1.925 117.691 115.700 0.110 0.000 2.372 219 S HA -0.088 4.382 4.470 -0.000 0.000 0.227 219 S C 0.237 174.832 174.600 -0.009 0.000 1.044 219 S CA 2.338 60.571 58.200 0.055 0.000 1.050 219 S CB -0.207 63.001 63.200 0.014 0.000 0.901 219 S HN 0.643 nan 8.310 nan 0.000 0.447 220 L N 0.599 121.827 121.223 0.008 0.000 2.735 220 L HA 0.427 4.766 4.340 -0.000 0.000 0.258 220 L C -2.281 174.614 176.870 0.041 0.000 0.920 220 L CA -0.379 54.455 54.840 -0.009 0.000 0.958 220 L CB 1.946 43.951 42.059 -0.090 0.000 1.499 220 L HN -0.016 nan 8.230 nan 0.000 0.441 221 D N 4.604 125.056 120.400 0.086 0.000 2.392 221 D HA 0.345 4.984 4.640 -0.000 0.000 0.228 221 D C 1.202 177.602 176.300 0.166 0.000 1.074 221 D CA -0.451 53.614 54.000 0.108 0.000 0.838 221 D CB 0.970 41.834 40.800 0.107 0.000 1.067 221 D HN 0.426 nan 8.370 nan 0.000 0.511 222 I N 2.881 123.542 120.570 0.151 0.000 2.127 222 I HA -0.238 3.931 4.170 -0.000 0.000 0.241 222 I C 1.443 177.684 176.117 0.206 0.000 1.075 222 I CA 1.161 62.588 61.300 0.212 0.000 1.334 222 I CB -0.696 37.393 38.000 0.149 0.000 1.040 222 I HN 0.482 nan 8.210 nan 0.000 0.405 223 D N 0.752 121.233 120.400 0.134 0.000 2.133 223 D HA -0.183 4.456 4.640 -0.000 0.000 0.195 223 D C 2.446 178.810 176.300 0.107 0.000 0.997 223 D CA 1.131 55.191 54.000 0.100 0.000 0.840 223 D CB -0.311 40.536 40.800 0.079 0.000 0.947 223 D HN 0.302 nan 8.370 nan 0.000 0.452 224 L N -0.206 121.101 121.223 0.141 0.000 2.072 224 L HA -0.068 4.271 4.340 -0.000 0.000 0.205 224 L C 2.510 179.511 176.870 0.218 0.000 1.079 224 L CA 0.635 55.565 54.840 0.151 0.000 0.752 224 L CB -0.296 41.852 42.059 0.149 0.000 0.906 224 L HN 0.287 nan 8.230 nan 0.000 0.436 225 W N 1.802 123.163 121.300 0.101 0.000 2.338 225 W HA -0.236 4.424 4.660 -0.000 0.000 0.304 225 W C 1.777 178.371 176.519 0.125 0.000 1.212 225 W CA 1.553 58.987 57.345 0.149 0.000 1.264 225 W CB -0.136 29.381 29.460 0.095 0.000 1.142 225 W HN 0.266 nan 8.180 nan 0.000 0.512 226 D N 0.977 121.270 120.400 -0.178 0.000 2.087 226 D HA -0.237 4.403 4.640 -0.000 0.000 0.192 226 D C 1.882 178.006 176.300 -0.295 0.000 0.993 226 D CA 2.096 55.904 54.000 -0.321 0.000 0.828 226 D CB -0.562 40.183 40.800 -0.093 0.000 0.968 226 D HN 0.061 nan 8.370 nan 0.000 0.448 227 K N 0.438 120.759 120.400 -0.131 0.000 2.063 227 K HA -0.146 4.173 4.320 -0.000 0.000 0.208 227 K C 1.967 178.454 176.600 -0.188 0.000 1.048 227 K CA 0.823 57.042 56.287 -0.113 0.000 0.928 227 K CB -0.734 31.750 32.500 -0.025 0.000 0.713 227 K HN 0.140 nan 8.250 nan 0.000 0.442 228 F N 0.742 120.500 119.950 -0.321 0.000 2.259 228 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 228 F C 1.987 177.527 175.800 -0.434 0.000 1.088 228 F CA 1.608 59.377 58.000 -0.385 0.000 1.358 228 F CB -0.618 38.278 39.000 -0.173 0.000 1.040 228 F HN 0.165 nan 8.300 nan 0.000 0.505 229 S N -0.511 114.670 115.700 -0.866 0.000 2.402 229 S HA -0.214 4.256 4.470 -0.000 0.000 0.229 229 S C 2.033 176.248 174.600 -0.642 0.000 1.021 229 S CA 1.074 58.647 58.200 -1.045 0.000 0.974 229 S CB -0.808 61.528 63.200 -1.440 0.000 0.800 229 S HN 0.713 nan 8.310 nan 0.000 0.484 230 E N 1.419 121.330 120.200 -0.482 0.000 2.047 230 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 230 E C 2.067 178.500 176.600 -0.277 0.000 0.987 230 E CA 1.136 57.351 56.400 -0.308 0.000 0.799 230 E CB -0.310 29.258 29.700 -0.221 0.000 0.752 230 E HN 0.609 nan 8.360 nan 0.000 0.449 231 L N 0.737 121.771 121.223 -0.316 0.000 2.083 231 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 231 L C 2.700 179.431 176.870 -0.231 0.000 1.083 231 L CA 1.029 55.726 54.840 -0.237 0.000 0.752 231 L CB -0.337 41.550 42.059 -0.287 0.000 0.899 231 L HN 0.124 nan 8.230 nan 0.000 0.433 232 S N -0.771 114.675 115.700 -0.423 0.000 2.356 232 S HA -0.174 4.295 4.470 -0.000 0.000 0.223 232 S C 2.039 176.514 174.600 -0.208 0.000 1.032 232 S CA 1.829 59.815 58.200 -0.356 0.000 1.005 232 S CB -0.313 62.518 63.200 -0.615 0.000 0.867 232 S HN 0.423 nan 8.310 nan 0.000 0.449 233 T N 2.327 116.746 114.554 -0.225 0.000 2.720 233 T HA -0.109 4.240 4.350 -0.000 0.000 0.268 233 T C 1.760 176.407 174.700 -0.088 0.000 1.037 233 T CA 1.289 63.304 62.100 -0.141 0.000 1.144 233 T CB -0.221 68.560 68.868 -0.145 0.000 0.864 233 T HN 0.411 nan 8.240 nan 0.000 0.444 234 K N 0.064 120.411 120.400 -0.087 0.000 2.097 234 K HA 0.003 4.323 4.320 -0.000 0.000 0.205 234 K C 2.611 179.206 176.600 -0.009 0.000 1.050 234 K CA 0.963 57.225 56.287 -0.042 0.000 0.938 234 K CB -0.415 32.062 32.500 -0.039 0.000 0.718 234 K HN 0.304 nan 8.250 nan 0.000 0.442 235 C N 1.016 120.316 119.300 -0.000 0.000 2.448 235 C HA 0.056 4.515 4.460 -0.000 0.000 0.280 235 C C 2.353 177.356 174.990 0.021 0.000 1.398 235 C CA 0.136 59.182 59.018 0.047 0.000 1.774 235 C CB -0.830 26.970 27.740 0.100 0.000 1.888 235 C HN 0.349 nan 8.230 nan 0.000 0.519 236 I N 0.369 120.935 120.570 -0.007 0.000 2.286 236 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 236 I C 2.305 178.427 176.117 0.008 0.000 1.104 236 I CA 1.494 62.791 61.300 -0.005 0.000 1.397 236 I CB -0.359 37.628 38.000 -0.021 0.000 1.072 236 I HN 0.267 nan 8.210 nan 0.000 0.417 237 I N 0.689 121.261 120.570 0.003 0.000 2.163 237 I HA -0.295 3.874 4.170 -0.000 0.000 0.243 237 I C 2.522 178.656 176.117 0.029 0.000 1.085 237 I CA 1.274 62.581 61.300 0.013 0.000 1.347 237 I CB -0.401 37.601 38.000 0.003 0.000 1.044 237 I HN 0.170 nan 8.210 nan 0.000 0.408 238 K N 0.288 120.709 120.400 0.034 0.000 2.057 238 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 238 K C 2.115 178.759 176.600 0.073 0.000 1.049 238 K CA 1.527 57.846 56.287 0.054 0.000 0.931 238 K CB -0.800 31.737 32.500 0.063 0.000 0.714 238 K HN 0.303 nan 8.250 nan 0.000 0.440 239 T N 1.622 116.206 114.554 0.050 0.000 2.720 239 T HA -0.102 4.247 4.350 -0.000 0.000 0.268 239 T C 2.078 176.834 174.700 0.093 0.000 1.037 239 T CA 1.313 63.451 62.100 0.063 0.000 1.144 239 T CB -0.180 68.699 68.868 0.018 0.000 0.864 239 T HN -0.076 nan 8.240 nan 0.000 0.444 240 V N 1.220 121.164 119.914 0.050 0.000 2.358 240 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 240 V C 2.483 178.589 176.094 0.019 0.000 1.047 240 V CA 1.850 64.167 62.300 0.028 0.000 1.035 240 V CB -0.563 31.286 31.823 0.044 0.000 0.658 240 V HN 0.551 nan 8.190 nan 0.000 0.452 241 E N -0.319 119.910 120.200 0.049 0.000 2.118 241 E HA -0.284 4.066 4.350 -0.000 0.000 0.195 241 E C 2.058 178.689 176.600 0.052 0.000 0.992 241 E CA 1.671 58.099 56.400 0.047 0.000 0.804 241 E CB -0.200 29.536 29.700 0.059 0.000 0.741 241 E HN 0.642 nan 8.360 nan 0.000 0.458 242 F N 0.632 120.543 119.950 -0.065 0.000 2.146 242 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 242 F C 2.049 177.760 175.800 -0.149 0.000 1.096 242 F CA 1.381 59.335 58.000 -0.077 0.000 1.275 242 F CB -0.233 38.728 39.000 -0.064 0.000 1.008 242 F HN 0.078 nan 8.300 nan 0.000 0.480 243 A N 0.733 123.357 122.820 -0.326 0.000 1.902 243 A HA -0.192 4.127 4.320 -0.000 0.000 0.217 243 A C 2.162 179.359 177.584 -0.646 0.000 1.181 243 A CA 1.780 53.376 52.037 -0.735 0.000 0.623 243 A CB -0.682 17.780 19.000 -0.897 0.000 0.818 243 A HN 0.474 nan 8.150 nan 0.000 0.443 244 K N -0.251 119.989 120.400 -0.266 0.000 2.280 244 K HA -0.145 4.174 4.320 -0.000 0.000 0.202 244 K C 1.860 178.432 176.600 -0.048 0.000 1.047 244 K CA 1.409 57.687 56.287 -0.016 0.000 0.942 244 K CB -0.141 32.384 32.500 0.041 0.000 0.739 244 K HN 0.633 nan 8.250 nan 0.000 0.457 245 Q N 0.456 120.162 119.800 -0.156 0.000 2.425 245 Q HA 0.098 4.437 4.340 -0.000 0.000 0.204 245 Q C 0.106 176.007 176.000 -0.165 0.000 0.933 245 Q CA 0.068 55.792 55.803 -0.131 0.000 0.939 245 Q CB 0.139 28.802 28.738 -0.125 0.000 1.044 245 Q HN 0.279 nan 8.270 nan 0.000 0.513 246 L N 2.764 123.840 121.223 -0.245 0.000 2.416 246 L HA 0.187 4.526 4.340 -0.000 0.000 0.272 246 L C -2.110 174.735 176.870 -0.043 0.000 1.161 246 L CA -2.055 52.664 54.840 -0.202 0.000 0.845 246 L CB 0.034 41.912 42.059 -0.302 0.000 1.119 246 L HN -0.190 nan 8.230 nan 0.000 0.464 247 P HA 0.020 nan 4.420 nan 0.000 0.258 247 P C 0.811 178.134 177.300 0.038 0.000 1.187 247 P CA 0.840 63.942 63.100 0.003 0.000 0.767 247 P CB 0.679 32.374 31.700 -0.007 0.000 0.770 248 G N 3.077 111.903 108.800 0.044 0.000 2.268 248 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.240 248 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.240 248 G C 0.895 175.828 174.900 0.056 0.000 1.010 248 G CA 0.212 45.335 45.100 0.038 0.000 0.618 248 G HN 0.486 nan 8.290 nan 0.000 0.516 249 F N 2.274 122.198 119.950 -0.043 0.000 2.095 249 F HA -0.025 4.502 4.527 -0.000 0.000 0.298 249 F C 2.706 178.487 175.800 -0.031 0.000 1.104 249 F CA 2.842 60.818 58.000 -0.040 0.000 1.232 249 F CB -0.327 38.637 39.000 -0.060 0.000 0.987 249 F HN 0.159 nan 8.300 nan 0.000 0.475 250 T N -1.004 113.610 114.554 0.100 0.000 2.881 250 T HA -0.161 4.188 4.350 -0.000 0.000 0.270 250 T C 1.794 176.452 174.700 -0.071 0.000 1.068 250 T CA 1.722 63.830 62.100 0.013 0.000 1.131 250 T CB -0.690 68.216 68.868 0.062 0.000 0.871 250 T HN 0.495 nan 8.240 nan 0.000 0.479 251 T N -0.136 114.380 114.554 -0.063 0.000 3.148 251 T HA 0.308 4.657 4.350 -0.000 0.000 0.253 251 T C 0.591 175.230 174.700 -0.102 0.000 1.134 251 T CA -0.150 61.911 62.100 -0.064 0.000 1.051 251 T CB -0.518 68.329 68.868 -0.035 0.000 0.959 251 T HN 0.207 nan 8.240 nan 0.000 0.525 252 L N 2.542 123.656 121.223 -0.182 0.000 2.439 252 L HA 0.393 4.733 4.340 -0.000 0.000 0.259 252 L C 1.159 177.918 176.870 -0.184 0.000 1.129 252 L CA -1.030 53.685 54.840 -0.207 0.000 0.803 252 L CB 0.769 42.624 42.059 -0.340 0.000 1.161 252 L HN 0.264 nan 8.230 nan 0.000 0.462 253 T N -1.952 112.517 114.554 -0.141 0.000 2.932 253 T HA 0.076 4.425 4.350 -0.000 0.000 0.312 253 T C 1.433 176.055 174.700 -0.130 0.000 1.071 253 T CA -0.690 61.345 62.100 -0.108 0.000 1.128 253 T CB 0.733 69.556 68.868 -0.075 0.000 0.984 253 T HN 0.316 nan 8.240 nan 0.000 0.549 254 I N 2.078 122.592 120.570 -0.093 0.000 2.264 254 I HA -0.164 4.005 4.170 -0.000 0.000 0.248 254 I C 2.876 178.953 176.117 -0.066 0.000 1.111 254 I CA 1.781 63.033 61.300 -0.080 0.000 1.382 254 I CB -2.038 35.935 38.000 -0.044 0.000 1.060 254 I HN 0.931 nan 8.210 nan 0.000 0.418 255 A N 0.296 123.084 122.820 -0.053 0.000 1.933 255 A HA -0.218 4.101 4.320 -0.000 0.000 0.218 255 A C 2.016 179.574 177.584 -0.043 0.000 1.175 255 A CA 1.965 53.979 52.037 -0.037 0.000 0.628 255 A CB -0.526 18.456 19.000 -0.029 0.000 0.814 255 A HN 0.341 nan 8.150 nan 0.000 0.444 256 D N -0.551 119.805 120.400 -0.073 0.000 2.123 256 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 256 D C 2.289 178.527 176.300 -0.103 0.000 0.976 256 D CA 1.238 55.190 54.000 -0.080 0.000 0.831 256 D CB -0.405 40.334 40.800 -0.101 0.000 0.974 256 D HN 0.590 nan 8.370 nan 0.000 0.469 257 Q N 0.085 119.760 119.800 -0.209 0.000 2.096 257 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 257 Q C 2.366 178.397 176.000 0.051 0.000 0.982 257 Q CA 0.894 56.534 55.803 -0.271 0.000 0.850 257 Q CB -0.040 28.442 28.738 -0.428 0.000 0.901 257 Q HN 0.372 nan 8.270 nan 0.000 0.422 258 I N 0.166 120.748 120.570 0.020 0.000 2.439 258 I HA -0.199 3.971 4.170 -0.000 0.000 0.251 258 I C 2.011 178.161 176.117 0.055 0.000 1.139 258 I CA 0.976 62.309 61.300 0.054 0.000 1.438 258 I CB -0.265 37.750 38.000 0.026 0.000 1.085 258 I HN 0.197 nan 8.210 nan 0.000 0.427 259 T N 1.371 115.946 114.554 0.034 0.000 2.821 259 T HA -0.043 4.307 4.350 -0.000 0.000 0.267 259 T C 1.963 176.698 174.700 0.059 0.000 1.046 259 T CA 1.069 63.190 62.100 0.034 0.000 1.139 259 T CB -0.124 68.753 68.868 0.015 0.000 0.871 259 T HN 0.225 nan 8.240 nan 0.000 0.454 260 L N 0.278 121.557 121.223 0.093 0.000 2.044 260 L HA 0.026 4.365 4.340 -0.000 0.000 0.205 260 L C 2.465 179.417 176.870 0.137 0.000 1.075 260 L CA 1.056 55.978 54.840 0.137 0.000 0.747 260 L CB -0.571 41.632 42.059 0.241 0.000 0.903 260 L HN 0.223 nan 8.230 nan 0.000 0.435 261 L N -0.169 121.156 121.223 0.170 0.000 2.042 261 L HA -0.242 4.097 4.340 -0.000 0.000 0.210 261 L C 2.618 179.531 176.870 0.071 0.000 1.076 261 L CA 1.511 56.423 54.840 0.121 0.000 0.749 261 L CB -0.398 41.746 42.059 0.141 0.000 0.893 261 L HN 0.214 nan 8.230 nan 0.000 0.432 262 K N -0.346 120.092 120.400 0.063 0.000 2.148 262 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 262 K C 2.135 178.754 176.600 0.032 0.000 1.050 262 K CA 1.216 57.526 56.287 0.040 0.000 0.942 262 K CB -0.172 32.348 32.500 0.034 0.000 0.724 262 K HN 0.290 nan 8.250 nan 0.000 0.446 263 A N 0.784 123.626 122.820 0.038 0.000 1.970 263 A HA 0.079 4.399 4.320 -0.000 0.000 0.216 263 A C 2.103 179.701 177.584 0.024 0.000 1.170 263 A CA 1.423 53.478 52.037 0.029 0.000 0.645 263 A CB -0.182 18.838 19.000 0.032 0.000 0.816 263 A HN 0.278 nan 8.150 nan 0.000 0.447 264 A N -1.825 121.015 122.820 0.033 0.000 2.303 264 A HA 0.164 4.483 4.320 -0.000 0.000 0.217 264 A C 1.933 179.524 177.584 0.013 0.000 1.205 264 A CA 0.753 52.804 52.037 0.025 0.000 0.875 264 A CB -1.176 17.848 19.000 0.040 0.000 0.910 264 A HN 0.611 nan 8.150 nan 0.000 0.501 265 C N -0.169 119.140 119.300 0.016 0.000 2.349 265 C HA -0.210 4.250 4.460 -0.000 0.000 0.274 265 C C 2.502 177.489 174.990 -0.005 0.000 1.178 265 C CA 1.741 60.764 59.018 0.008 0.000 1.769 265 C CB -1.378 26.369 27.740 0.011 0.000 2.047 265 C HN 0.619 nan 8.230 nan 0.000 0.448 266 L N 0.324 121.543 121.223 -0.006 0.000 2.093 266 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 266 L C 2.406 179.259 176.870 -0.028 0.000 1.085 266 L CA 1.899 56.733 54.840 -0.010 0.000 0.755 266 L CB -0.903 41.149 42.059 -0.012 0.000 0.904 266 L HN 0.385 nan 8.230 nan 0.000 0.435 267 D N 0.460 120.838 120.400 -0.036 0.000 2.116 267 D HA -0.213 4.426 4.640 -0.000 0.000 0.193 267 D C 2.180 178.446 176.300 -0.057 0.000 0.998 267 D CA 1.516 55.483 54.000 -0.055 0.000 0.836 267 D CB -0.111 40.669 40.800 -0.034 0.000 0.951 267 D HN 0.340 nan 8.370 nan 0.000 0.449 268 I N 0.094 120.634 120.570 -0.050 0.000 2.333 268 I HA -0.148 4.022 4.170 -0.000 0.000 0.246 268 I C 2.390 178.438 176.117 -0.115 0.000 1.106 268 I CA 0.386 61.633 61.300 -0.089 0.000 1.411 268 I CB -0.128 37.821 38.000 -0.085 0.000 1.082 268 I HN -0.023 nan 8.210 nan 0.000 0.420 269 L N 0.678 121.865 121.223 -0.060 0.000 2.046 269 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 269 L C 2.563 179.445 176.870 0.020 0.000 1.077 269 L CA 1.597 56.428 54.840 -0.016 0.000 0.747 269 L CB -0.452 41.631 42.059 0.039 0.000 0.896 269 L HN 0.225 nan 8.230 nan 0.000 0.432 270 I N -0.545 120.033 120.570 0.013 0.000 2.202 270 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 270 I C 2.511 178.636 176.117 0.012 0.000 1.091 270 I CA 0.907 62.220 61.300 0.023 0.000 1.368 270 I CB -0.253 37.711 38.000 -0.060 0.000 1.058 270 I HN 0.221 nan 8.210 nan 0.000 0.410 271 L N 1.100 122.312 121.223 -0.018 0.000 2.042 271 L HA -0.194 4.145 4.340 -0.000 0.000 0.210 271 L C 2.589 179.431 176.870 -0.045 0.000 1.076 271 L CA 1.790 56.647 54.840 0.029 0.000 0.749 271 L CB -0.659 41.394 42.059 -0.011 0.000 0.893 271 L HN 0.080 nan 8.230 nan 0.000 0.432 272 R N -0.811 119.580 120.500 -0.181 0.000 2.061 272 R HA -0.141 4.199 4.340 -0.000 0.000 0.230 272 R C 2.225 178.505 176.300 -0.032 0.000 1.140 272 R CA 1.692 57.542 56.100 -0.417 0.000 0.940 272 R CB -0.771 28.995 30.300 -0.890 0.000 0.839 272 R HN 0.348 nan 8.270 nan 0.000 0.429 273 I N 0.838 121.442 120.570 0.057 0.000 2.423 273 I HA -0.275 3.895 4.170 -0.000 0.000 0.254 273 I C 1.703 177.826 176.117 0.010 0.000 1.151 273 I CA 1.201 62.556 61.300 0.091 0.000 1.421 273 I CB -0.198 37.863 38.000 0.101 0.000 1.079 273 I HN 0.223 nan 8.210 nan 0.000 0.431 274 C N 0.247 119.559 119.300 0.021 0.000 2.472 274 C HA -0.013 4.447 4.460 -0.000 0.000 0.278 274 C C 2.390 177.400 174.990 0.033 0.000 1.447 274 C CA 1.183 60.199 59.018 -0.004 0.000 1.773 274 C CB -1.890 25.914 27.740 0.107 0.000 1.793 274 C HN 0.697 nan 8.230 nan 0.000 0.544 275 T N -2.740 111.865 114.554 0.086 0.000 3.144 275 T HA 0.124 4.474 4.350 -0.000 0.000 0.249 275 T C 1.110 175.894 174.700 0.139 0.000 1.089 275 T CA 0.304 62.476 62.100 0.120 0.000 0.989 275 T CB -0.219 68.747 68.868 0.163 0.000 0.992 275 T HN 0.369 nan 8.240 nan 0.000 0.540 276 R N 0.691 121.253 120.500 0.104 0.000 2.633 276 R HA 0.244 4.584 4.340 -0.000 0.000 0.348 276 R C -1.067 175.227 176.300 -0.010 0.000 1.100 276 R CA -0.422 55.695 56.100 0.029 0.000 1.068 276 R CB -0.181 30.111 30.300 -0.014 0.000 1.351 276 R HN 0.542 nan 8.270 nan 0.000 0.575 277 Y N 1.541 121.771 120.300 -0.117 0.000 2.335 277 Y HA 0.204 4.754 4.550 -0.000 0.000 0.339 277 Y C -0.149 175.704 175.900 -0.078 0.000 0.987 277 Y CA -0.863 57.149 58.100 -0.147 0.000 1.140 277 Y CB 1.166 39.509 38.460 -0.196 0.000 1.173 277 Y HN -0.018 nan 8.280 nan 0.000 0.486 278 T N 6.108 120.293 114.554 -0.616 0.000 2.801 278 T HA 0.320 4.670 4.350 -0.000 0.000 0.306 278 T C -2.302 171.917 174.700 -0.802 0.000 1.020 278 T CA -2.184 59.595 62.100 -0.535 0.000 0.948 278 T CB 1.483 70.191 68.868 -0.267 0.000 0.962 278 T HN 0.426 nan 8.240 nan 0.000 0.465 279 P HA -0.145 nan 4.420 nan 0.000 0.214 279 P C 1.752 178.935 177.300 -0.194 0.000 1.163 279 P CA 1.022 63.874 63.100 -0.414 0.000 0.889 279 P CB 0.208 31.849 31.700 -0.098 0.000 0.790 280 E N -0.097 120.014 120.200 -0.147 0.000 2.070 280 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 280 E C 1.902 178.459 176.600 -0.072 0.000 1.004 280 E CA 1.355 57.706 56.400 -0.082 0.000 0.805 280 E CB -0.602 29.057 29.700 -0.069 0.000 0.744 280 E HN 0.495 nan 8.360 nan 0.000 0.451 281 Q N 0.097 119.837 119.800 -0.099 0.000 2.360 281 Q HA -0.000 4.339 4.340 -0.000 0.000 0.202 281 Q C -0.323 175.652 176.000 -0.042 0.000 0.915 281 Q CA 0.143 55.908 55.803 -0.064 0.000 0.943 281 Q CB 0.375 29.077 28.738 -0.060 0.000 1.064 281 Q HN 0.150 nan 8.270 nan 0.000 0.511 282 D N 1.561 121.922 120.400 -0.065 0.000 2.705 282 D HA -0.123 4.517 4.640 -0.000 0.000 0.240 282 D C -0.874 175.571 176.300 0.241 0.000 1.137 282 D CA 1.286 55.348 54.000 0.103 0.000 0.677 282 D CB -0.803 40.052 40.800 0.091 0.000 1.049 282 D HN 0.420 nan 8.370 nan 0.000 0.427 283 T N -2.503 112.106 114.554 0.092 0.000 2.901 283 T HA 0.776 5.126 4.350 -0.000 0.000 0.293 283 T C 0.100 174.824 174.700 0.041 0.000 1.084 283 T CA -1.200 60.977 62.100 0.129 0.000 1.008 283 T CB 1.796 70.668 68.868 0.005 0.000 1.170 283 T HN 0.054 nan 8.240 nan 0.000 0.509 284 M N 1.986 121.569 119.600 -0.029 0.000 2.383 284 M HA 0.431 4.911 4.480 -0.000 0.000 0.325 284 M C -0.779 175.334 176.300 -0.312 0.000 1.092 284 M CA -0.487 54.674 55.300 -0.232 0.000 0.961 284 M CB 1.914 34.260 32.600 -0.423 0.000 1.672 284 M HN 0.790 nan 8.290 nan 0.000 0.438 285 T N 3.137 117.506 114.554 -0.308 0.000 2.770 285 T HA 0.644 4.993 4.350 -0.000 0.000 0.283 285 T C -0.278 174.254 174.700 -0.280 0.000 0.988 285 T CA -0.300 61.660 62.100 -0.234 0.000 0.957 285 T CB 0.599 69.398 68.868 -0.116 0.000 0.930 285 T HN 0.268 nan 8.240 nan 0.000 0.443 286 F N 0.666 120.628 119.950 0.021 0.000 2.348 286 F HA 0.295 4.822 4.527 -0.000 0.000 0.308 286 F C 2.104 177.894 175.800 -0.015 0.000 1.175 286 F CA -0.620 57.410 58.000 0.049 0.000 1.080 286 F CB 0.462 39.519 39.000 0.095 0.000 1.341 286 F HN 0.458 nan 8.300 nan 0.000 0.518 287 S N -0.227 115.592 115.700 0.198 0.000 2.447 287 S HA -0.144 4.325 4.470 -0.000 0.000 0.233 287 S C 1.395 176.029 174.600 0.055 0.000 1.006 287 S CA 1.115 59.327 58.200 0.020 0.000 0.957 287 S CB -0.434 62.766 63.200 0.001 0.000 0.773 287 S HN 0.720 nan 8.310 nan 0.000 0.507 288 D N 0.217 120.699 120.400 0.137 0.000 2.349 288 D HA 0.134 4.773 4.640 -0.000 0.000 0.224 288 D C 1.307 177.759 176.300 0.254 0.000 1.029 288 D CA 0.867 54.964 54.000 0.162 0.000 0.879 288 D CB -0.252 40.661 40.800 0.188 0.000 0.906 288 D HN 0.417 nan 8.370 nan 0.000 0.528 289 G N 0.454 109.373 108.800 0.198 0.000 2.213 289 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.236 289 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.236 289 G C 0.079 175.028 174.900 0.082 0.000 0.991 289 G CA 0.056 45.269 45.100 0.189 0.000 0.629 289 G HN 0.452 nan 8.290 nan 0.000 0.517 290 L N 2.905 124.121 121.223 -0.011 0.000 2.584 290 L HA 0.534 4.874 4.340 -0.000 0.000 0.272 290 L C 0.183 177.017 176.870 -0.060 0.000 1.195 290 L CA 1.117 55.712 54.840 -0.408 0.000 0.920 290 L CB 0.486 42.433 42.059 -0.187 0.000 1.173 290 L HN 0.145 nan 8.230 nan 0.000 0.489 291 T N 7.218 121.672 114.554 -0.167 0.000 2.809 291 T HA 0.520 4.870 4.350 -0.000 0.000 0.296 291 T C -0.249 174.445 174.700 -0.011 0.000 1.015 291 T CA -0.370 61.694 62.100 -0.060 0.000 0.954 291 T CB 0.418 69.243 68.868 -0.071 0.000 0.950 291 T HN 0.430 nan 8.240 nan 0.000 0.450 292 L N 4.042 125.303 121.223 0.062 0.000 2.334 292 L HA 0.545 4.885 4.340 -0.000 0.000 0.276 292 L C 0.602 177.530 176.870 0.097 0.000 1.014 292 L CA -1.309 53.592 54.840 0.101 0.000 0.815 292 L CB 1.357 43.542 42.059 0.210 0.000 1.268 292 L HN 0.611 nan 8.230 nan 0.000 0.428 293 N N 1.740 120.485 118.700 0.076 0.000 2.347 293 N HA 0.094 4.834 4.740 -0.000 0.000 0.253 293 N C 0.756 176.299 175.510 0.055 0.000 1.274 293 N CA -0.468 52.624 53.050 0.070 0.000 0.941 293 N CB 0.508 39.002 38.487 0.012 0.000 1.200 293 N HN 0.547 nan 8.380 nan 0.000 0.514 294 R N -0.887 119.540 120.500 -0.122 0.000 2.103 294 R HA -0.158 4.181 4.340 -0.000 0.000 0.242 294 R C 1.097 177.271 176.300 -0.210 0.000 1.142 294 R CA 2.205 58.006 56.100 -0.498 0.000 0.960 294 R CB -0.729 29.079 30.300 -0.820 0.000 0.858 294 R HN 0.773 nan 8.270 nan 0.000 0.439 295 T N 0.789 115.272 114.554 -0.119 0.000 2.701 295 T HA -0.149 4.201 4.350 -0.000 0.000 0.263 295 T C 1.822 176.551 174.700 0.048 0.000 1.040 295 T CA 1.496 63.567 62.100 -0.049 0.000 1.147 295 T CB -0.223 68.613 68.868 -0.053 0.000 0.865 295 T HN 0.417 nan 8.240 nan 0.000 0.426 296 Q N 0.188 120.018 119.800 0.050 0.000 2.096 296 Q HA -0.048 4.292 4.340 -0.000 0.000 0.204 296 Q C 2.465 178.533 176.000 0.113 0.000 0.982 296 Q CA 1.104 56.959 55.803 0.087 0.000 0.850 296 Q CB -0.262 28.525 28.738 0.083 0.000 0.901 296 Q HN 0.384 nan 8.270 nan 0.000 0.422 297 M N -0.468 119.191 119.600 0.099 0.000 2.108 297 M HA -0.215 4.265 4.480 -0.000 0.000 0.261 297 M C 2.044 178.421 176.300 0.129 0.000 1.066 297 M CA 1.818 57.152 55.300 0.057 0.000 1.107 297 M CB -1.016 31.587 32.600 0.004 0.000 1.356 297 M HN 0.354 nan 8.290 nan 0.000 0.406 298 H N 0.760 119.854 119.070 0.040 0.000 2.326 298 H HA -0.069 4.487 4.556 -0.000 0.000 0.301 298 H C 1.650 177.026 175.328 0.080 0.000 1.081 298 H CA 1.998 58.090 56.048 0.073 0.000 1.334 298 H CB 0.129 29.896 29.762 0.008 0.000 1.385 298 H HN 0.316 nan 8.280 nan 0.000 0.504 299 N N 0.360 119.182 118.700 0.204 0.000 2.396 299 N HA -0.047 4.692 4.740 -0.000 0.000 0.180 299 N C 1.768 177.336 175.510 0.097 0.000 1.028 299 N CA 0.924 54.060 53.050 0.143 0.000 0.893 299 N CB -0.319 38.260 38.487 0.153 0.000 0.967 299 N HN 0.524 nan 8.380 nan 0.000 0.440 300 A N -0.222 122.658 122.820 0.101 0.000 1.968 300 A HA 0.261 4.580 4.320 -0.000 0.000 0.217 300 A C 1.793 179.457 177.584 0.134 0.000 1.169 300 A CA 1.852 53.955 52.037 0.109 0.000 0.638 300 A CB -0.186 18.807 19.000 -0.012 0.000 0.812 300 A HN 0.381 nan 8.150 nan 0.000 0.446 301 G N -3.113 105.691 108.800 0.005 0.000 3.609 301 G HA2 -0.035 3.924 3.960 -0.000 0.000 0.219 301 G HA3 -0.035 3.924 3.960 -0.000 0.000 0.219 301 G C 0.790 175.612 174.900 -0.130 0.000 0.951 301 G CA 0.313 45.387 45.100 -0.043 0.000 0.867 301 G HN 0.197 nan 8.290 nan 0.000 0.478 302 F N 1.936 121.775 119.950 -0.185 0.000 2.065 302 F HA 0.202 4.729 4.527 -0.000 0.000 0.298 302 F C 2.630 178.337 175.800 -0.156 0.000 1.112 302 F CA 2.896 60.836 58.000 -0.100 0.000 1.212 302 F CB -0.669 38.310 39.000 -0.034 0.000 0.975 302 F HN 0.665 nan 8.300 nan 0.000 0.476 303 G N 0.424 109.122 108.800 -0.171 0.000 2.602 303 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.310 303 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.310 303 G C -1.372 173.527 174.900 -0.002 0.000 1.183 303 G CA 0.286 45.060 45.100 -0.543 0.000 0.979 303 G HN 0.226 nan 8.290 nan 0.000 0.545 304 P HA 0.059 nan 4.420 nan 0.000 0.221 304 P C 1.900 179.268 177.300 0.114 0.000 1.145 304 P CA 1.203 64.364 63.100 0.101 0.000 0.795 304 P CB -0.113 31.617 31.700 0.050 0.000 0.775 305 L N -2.106 119.197 121.223 0.132 0.000 2.509 305 L HA 0.045 4.385 4.340 -0.000 0.000 0.222 305 L C 2.158 179.164 176.870 0.226 0.000 1.123 305 L CA 1.361 56.300 54.840 0.165 0.000 0.856 305 L CB -1.795 40.370 42.059 0.178 0.000 0.985 305 L HN -0.083 nan 8.230 nan 0.000 0.456 306 T N -0.403 114.301 114.554 0.250 0.000 2.665 306 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 306 T C 1.414 176.251 174.700 0.229 0.000 1.035 306 T CA 1.903 64.149 62.100 0.244 0.000 1.151 306 T CB -0.186 68.807 68.868 0.209 0.000 0.862 306 T HN 0.324 nan 8.240 nan 0.000 0.438 307 D N 0.663 121.145 120.400 0.136 0.000 2.183 307 D HA 0.069 4.709 4.640 -0.000 0.000 0.203 307 D C 2.179 178.555 176.300 0.128 0.000 0.969 307 D CA 0.509 54.565 54.000 0.093 0.000 0.842 307 D CB -0.255 40.569 40.800 0.040 0.000 0.957 307 D HN 0.322 nan 8.370 nan 0.000 0.484 308 L N 0.319 121.616 121.223 0.124 0.000 2.027 308 L HA -0.128 4.212 4.340 -0.000 0.000 0.206 308 L C 2.530 179.477 176.870 0.129 0.000 1.074 308 L CA 0.633 55.537 54.840 0.107 0.000 0.745 308 L CB -0.324 41.782 42.059 0.078 0.000 0.898 308 L HN -0.075 nan 8.230 nan 0.000 0.433 309 V N -0.731 119.268 119.914 0.143 0.000 2.343 309 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 309 V C 2.245 178.344 176.094 0.008 0.000 1.051 309 V CA 1.822 64.176 62.300 0.091 0.000 1.036 309 V CB -0.578 31.294 31.823 0.081 0.000 0.654 309 V HN 0.209 nan 8.190 nan 0.000 0.451 310 F N 0.678 120.568 119.950 -0.099 0.000 2.186 310 F HA -0.084 4.443 4.527 -0.000 0.000 0.299 310 F C 2.400 178.052 175.800 -0.247 0.000 1.090 310 F CA 1.321 59.178 58.000 -0.238 0.000 1.307 310 F CB -0.771 38.134 39.000 -0.158 0.000 1.019 310 F HN 0.082 nan 8.300 nan 0.000 0.489 311 A N -0.488 122.380 122.820 0.080 0.000 1.902 311 A HA -0.226 4.093 4.320 -0.000 0.000 0.217 311 A C 2.087 179.673 177.584 0.004 0.000 1.181 311 A CA 1.417 53.474 52.037 0.032 0.000 0.623 311 A CB -1.345 17.695 19.000 0.067 0.000 0.818 311 A HN 0.388 nan 8.150 nan 0.000 0.443 312 F N 1.019 120.912 119.950 -0.096 0.000 2.134 312 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 312 F C 2.514 178.220 175.800 -0.157 0.000 1.097 312 F CA 1.178 59.118 58.000 -0.101 0.000 1.264 312 F CB -0.411 38.543 39.000 -0.076 0.000 1.001 312 F HN 0.242 nan 8.300 nan 0.000 0.479 313 A N 0.166 122.865 122.820 -0.200 0.000 1.978 313 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 313 A C 2.113 179.462 177.584 -0.391 0.000 1.170 313 A CA 1.877 53.685 52.037 -0.383 0.000 0.636 313 A CB -0.915 17.689 19.000 -0.659 0.000 0.810 313 A HN 0.518 nan 8.150 nan 0.000 0.448 314 N N -0.397 118.084 118.700 -0.364 0.000 2.331 314 N HA -0.100 4.640 4.740 -0.000 0.000 0.180 314 N C 1.723 177.144 175.510 -0.149 0.000 1.019 314 N CA 1.093 54.037 53.050 -0.176 0.000 0.881 314 N CB -0.189 38.240 38.487 -0.095 0.000 0.972 314 N HN 0.673 nan 8.380 nan 0.000 0.435 315 Q N 0.026 119.687 119.800 -0.231 0.000 2.378 315 Q HA 0.098 4.438 4.340 -0.000 0.000 0.205 315 Q C 1.912 177.739 176.000 -0.289 0.000 0.954 315 Q CA 0.375 56.036 55.803 -0.237 0.000 0.901 315 Q CB 0.311 28.892 28.738 -0.261 0.000 0.981 315 Q HN 0.357 nan 8.270 nan 0.000 0.483 316 L N -0.032 120.976 121.223 -0.357 0.000 2.127 316 L HA -0.101 4.239 4.340 -0.000 0.000 0.203 316 L C 2.141 178.925 176.870 -0.143 0.000 1.080 316 L CA 0.560 55.222 54.840 -0.296 0.000 0.768 316 L CB -0.293 41.570 42.059 -0.327 0.000 0.924 316 L HN 0.255 nan 8.230 nan 0.000 0.444 317 L N 0.273 121.441 121.223 -0.092 0.000 2.021 317 L HA -0.225 4.114 4.340 -0.000 0.000 0.215 317 L C -0.238 176.613 176.870 -0.032 0.000 1.074 317 L CA 1.675 56.498 54.840 -0.029 0.000 0.760 317 L CB -1.869 40.201 42.059 0.018 0.000 0.889 317 L HN 0.251 nan 8.230 nan 0.000 0.433 318 P HA -0.148 nan 4.420 nan 0.000 0.226 318 P C 1.558 178.838 177.300 -0.034 0.000 1.146 318 P CA 1.209 64.288 63.100 -0.034 0.000 0.773 318 P CB 0.034 31.709 31.700 -0.042 0.000 0.772 319 L N -1.178 120.018 121.223 -0.046 0.000 2.509 319 L HA 0.070 4.410 4.340 -0.000 0.000 0.222 319 L C 0.581 177.438 176.870 -0.021 0.000 1.123 319 L CA 0.192 55.010 54.840 -0.036 0.000 0.856 319 L CB -0.860 41.168 42.059 -0.052 0.000 0.985 319 L HN -0.043 nan 8.230 nan 0.000 0.456 320 E N 1.230 121.419 120.200 -0.019 0.000 2.183 320 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 320 E C -0.101 176.499 176.600 0.001 0.000 1.364 320 E CA 0.198 56.593 56.400 -0.007 0.000 0.700 320 E CB -0.965 28.730 29.700 -0.008 0.000 1.106 320 E HN 0.474 nan 8.360 nan 0.000 0.347 321 M N 1.441 121.042 119.600 0.001 0.000 2.233 321 M HA 0.086 4.565 4.480 -0.000 0.000 0.350 321 M C 0.779 177.096 176.300 0.029 0.000 1.176 321 M CA -0.024 55.285 55.300 0.015 0.000 1.150 321 M CB 0.430 33.028 32.600 -0.004 0.000 1.530 321 M HN 0.123 nan 8.290 nan 0.000 0.459 322 D N 1.203 121.636 120.400 0.056 0.000 2.564 322 D HA 0.190 4.830 4.640 -0.000 0.000 0.273 322 D C 0.043 176.364 176.300 0.034 0.000 1.192 322 D CA -0.498 53.543 54.000 0.068 0.000 1.080 322 D CB 0.364 41.232 40.800 0.113 0.000 1.160 322 D HN 0.408 nan 8.370 nan 0.000 0.607 323 D N -0.646 119.785 120.400 0.051 0.000 2.178 323 D HA -0.038 4.602 4.640 -0.000 0.000 0.201 323 D C 1.780 178.029 176.300 -0.084 0.000 0.980 323 D CA 1.855 55.867 54.000 0.019 0.000 0.842 323 D CB -0.441 40.440 40.800 0.135 0.000 0.948 323 D HN 0.512 nan 8.370 nan 0.000 0.472 324 A N 0.740 123.537 122.820 -0.039 0.000 1.897 324 A HA -0.134 4.185 4.320 -0.000 0.000 0.215 324 A C 2.061 179.564 177.584 -0.134 0.000 1.181 324 A CA 1.143 53.096 52.037 -0.141 0.000 0.620 324 A CB -0.387 18.403 19.000 -0.350 0.000 0.821 324 A HN 0.145 nan 8.150 nan 0.000 0.443 325 E N -0.770 119.419 120.200 -0.019 0.000 2.072 325 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 325 E C 1.963 178.529 176.600 -0.057 0.000 0.985 325 E CA 1.480 57.896 56.400 0.026 0.000 0.801 325 E CB -0.263 29.508 29.700 0.118 0.000 0.750 325 E HN 0.528 nan 8.360 nan 0.000 0.452 326 T N 0.152 114.620 114.554 -0.144 0.000 2.833 326 T HA -0.115 4.235 4.350 -0.000 0.000 0.269 326 T C 1.783 176.259 174.700 -0.372 0.000 1.054 326 T CA 1.141 63.085 62.100 -0.260 0.000 1.135 326 T CB -0.366 68.289 68.868 -0.356 0.000 0.869 326 T HN 0.368 nan 8.240 nan 0.000 0.466 327 G N 1.203 109.773 108.800 -0.383 0.000 2.404 327 G HA2 -0.054 3.905 3.960 -0.000 0.000 0.214 327 G HA3 -0.054 3.905 3.960 -0.000 0.000 0.214 327 G C 1.479 176.417 174.900 0.063 0.000 1.189 327 G CA 0.233 45.240 45.100 -0.155 0.000 0.789 327 G HN 0.420 nan 8.290 nan 0.000 0.533 328 L N -0.304 120.924 121.223 0.009 0.000 2.012 328 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 328 L C 2.753 179.657 176.870 0.056 0.000 1.073 328 L CA 0.547 55.410 54.840 0.038 0.000 0.748 328 L CB -0.451 41.616 42.059 0.013 0.000 0.891 328 L HN 0.174 nan 8.230 nan 0.000 0.431 329 L N -0.624 120.615 121.223 0.027 0.000 2.083 329 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 329 L C 2.631 179.522 176.870 0.033 0.000 1.083 329 L CA 1.701 56.559 54.840 0.029 0.000 0.752 329 L CB -0.509 41.556 42.059 0.010 0.000 0.899 329 L HN 0.121 nan 8.230 nan 0.000 0.433 330 S N -0.599 115.115 115.700 0.023 0.000 2.355 330 S HA -0.138 4.332 4.470 -0.000 0.000 0.222 330 S C 2.091 176.786 174.600 0.159 0.000 1.031 330 S CA 1.081 59.309 58.200 0.047 0.000 0.993 330 S CB -0.555 62.606 63.200 -0.066 0.000 0.859 330 S HN 0.613 nan 8.310 nan 0.000 0.453 331 A N 1.300 124.256 122.820 0.227 0.000 1.933 331 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 331 A C 2.055 179.689 177.584 0.083 0.000 1.175 331 A CA 1.105 53.230 52.037 0.147 0.000 0.628 331 A CB -0.703 18.344 19.000 0.078 0.000 0.814 331 A HN 0.489 nan 8.150 nan 0.000 0.444 332 I N -0.776 119.841 120.570 0.077 0.000 2.315 332 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 332 I C 2.390 178.540 176.117 0.056 0.000 1.117 332 I CA 0.986 62.325 61.300 0.064 0.000 1.404 332 I CB -0.374 37.664 38.000 0.064 0.000 1.071 332 I HN 0.380 nan 8.210 nan 0.000 0.419 333 C N 0.042 119.374 119.300 0.053 0.000 2.446 333 C HA -0.115 4.345 4.460 -0.000 0.000 0.277 333 C C 2.692 177.713 174.990 0.051 0.000 1.275 333 C CA 0.283 59.326 59.018 0.041 0.000 1.727 333 C CB -0.807 26.949 27.740 0.026 0.000 2.010 333 C HN 0.484 nan 8.230 nan 0.000 0.486 334 L N 1.074 122.336 121.223 0.066 0.000 1.988 334 L HA 0.099 4.439 4.340 -0.000 0.000 0.207 334 L C 1.072 178.003 176.870 0.101 0.000 1.071 334 L CA 1.956 56.840 54.840 0.074 0.000 0.744 334 L CB -0.525 41.563 42.059 0.049 0.000 0.893 334 L HN 0.163 nan 8.230 nan 0.000 0.433 335 I N 1.275 121.903 120.570 0.097 0.000 2.366 335 I HA 0.015 4.185 4.170 -0.000 0.000 0.302 335 I C -0.235 175.929 176.117 0.078 0.000 1.194 335 I CA 0.167 61.534 61.300 0.112 0.000 1.667 335 I CB -1.538 36.524 38.000 0.103 0.000 1.501 335 I HN 0.235 nan 8.210 nan 0.000 0.776 336 C N 4.050 123.393 119.300 0.072 0.000 2.293 336 C HA 0.608 5.068 4.460 -0.000 0.000 0.323 336 C C 1.707 176.722 174.990 0.043 0.000 1.240 336 C CA -0.504 58.544 59.018 0.051 0.000 1.497 336 C CB 0.288 28.053 27.740 0.043 0.000 2.171 336 C HN 0.886 nan 8.230 nan 0.000 0.465 337 G N 2.974 111.796 108.800 0.035 0.000 2.625 337 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.214 337 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.214 337 G C 0.520 175.432 174.900 0.021 0.000 1.132 337 G CA 0.495 45.610 45.100 0.026 0.000 0.782 337 G HN 0.867 nan 8.290 nan 0.000 0.538 338 D N 0.784 121.197 120.400 0.022 0.000 2.889 338 D HA 0.143 4.783 4.640 -0.000 0.000 0.243 338 D C 0.468 176.778 176.300 0.016 0.000 1.270 338 D CA 0.038 54.048 54.000 0.017 0.000 0.838 338 D CB 0.382 41.192 40.800 0.016 0.000 1.040 338 D HN 0.076 nan 8.370 nan 0.000 0.480 339 R N 1.235 121.746 120.500 0.018 0.000 2.514 339 R HA 0.262 4.602 4.340 -0.000 0.000 0.301 339 R C 0.731 177.038 176.300 0.012 0.000 0.962 339 R CA -0.533 55.578 56.100 0.017 0.000 0.882 339 R CB 1.562 31.877 30.300 0.025 0.000 1.143 339 R HN 0.232 nan 8.270 nan 0.000 0.452 340 Q N 1.210 121.016 119.800 0.010 0.000 2.354 340 Q HA 0.157 4.497 4.340 -0.000 0.000 0.244 340 Q C -0.744 175.260 176.000 0.006 0.000 0.969 340 Q CA -0.342 55.465 55.803 0.007 0.000 0.885 340 Q CB 0.623 29.364 28.738 0.005 0.000 1.241 340 Q HN 0.508 nan 8.270 nan 0.000 0.461 341 D N -0.425 119.976 120.400 0.003 0.000 3.099 341 D HA -0.150 4.490 4.640 -0.000 0.000 0.213 341 D C -0.521 175.779 176.300 -0.001 0.000 1.121 341 D CA 0.649 54.650 54.000 0.001 0.000 0.951 341 D CB -1.474 39.327 40.800 0.002 0.000 1.102 341 D HN 0.518 nan 8.370 nan 0.000 0.423 342 L N 0.861 122.083 121.223 -0.001 0.000 2.453 342 L HA 0.184 4.523 4.340 -0.000 0.000 0.261 342 L C 2.020 178.884 176.870 -0.009 0.000 1.179 342 L CA 0.152 54.989 54.840 -0.006 0.000 0.813 342 L CB 0.607 42.665 42.059 -0.002 0.000 1.110 342 L HN 0.041 nan 8.230 nan 0.000 0.466 343 E N 0.098 120.289 120.200 -0.016 0.000 2.490 343 E HA 0.052 4.402 4.350 -0.000 0.000 0.209 343 E C -0.111 176.479 176.600 -0.017 0.000 0.971 343 E CA 0.019 56.409 56.400 -0.016 0.000 0.988 343 E CB 0.581 30.269 29.700 -0.019 0.000 1.029 343 E HN 0.630 nan 8.360 nan 0.000 0.496 344 Q N 0.604 120.392 119.800 -0.019 0.000 3.180 344 Q HA 0.203 4.542 4.340 -0.000 0.000 0.317 344 Q C -2.316 173.676 176.000 -0.013 0.000 0.824 344 Q CA -1.443 54.349 55.803 -0.018 0.000 0.926 344 Q CB 1.671 30.393 28.738 -0.027 0.000 1.487 344 Q HN 0.078 nan 8.270 nan 0.000 0.389 345 P HA -0.172 nan 4.420 nan 0.000 0.217 345 P C 0.544 177.846 177.300 0.004 0.000 1.150 345 P CA 1.210 64.311 63.100 0.001 0.000 0.832 345 P CB 0.356 32.058 31.700 0.003 0.000 0.787 346 D N -0.888 119.513 120.400 0.002 0.000 2.149 346 D HA -0.158 4.482 4.640 -0.000 0.000 0.198 346 D C 2.034 178.336 176.300 0.004 0.000 0.990 346 D CA 1.054 55.056 54.000 0.004 0.000 0.839 346 D CB -0.514 40.287 40.800 0.002 0.000 0.948 346 D HN 0.131 nan 8.370 nan 0.000 0.460 347 R N 0.323 120.822 120.500 -0.002 0.000 2.148 347 R HA -0.030 4.309 4.340 -0.000 0.000 0.223 347 R C 1.932 178.233 176.300 0.002 0.000 1.088 347 R CA 0.446 56.544 56.100 -0.004 0.000 0.985 347 R CB 0.070 30.361 30.300 -0.014 0.000 0.880 347 R HN 0.010 nan 8.270 nan 0.000 0.451 348 V N 0.950 120.867 119.914 0.004 0.000 2.453 348 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 348 V C 1.520 177.631 176.094 0.028 0.000 1.048 348 V CA 1.739 64.050 62.300 0.019 0.000 1.049 348 V CB -0.349 31.486 31.823 0.021 0.000 0.672 348 V HN 0.323 nan 8.190 nan 0.000 0.457 349 D N -0.037 120.376 120.400 0.022 0.000 2.097 349 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 349 D C 2.240 178.556 176.300 0.026 0.000 0.989 349 D CA 1.274 55.289 54.000 0.026 0.000 0.827 349 D CB -0.203 40.609 40.800 0.021 0.000 0.966 349 D HN 0.235 nan 8.370 nan 0.000 0.456 350 M N 0.234 119.846 119.600 0.020 0.000 2.149 350 M HA -0.096 4.383 4.480 -0.000 0.000 0.261 350 M C 2.439 178.752 176.300 0.022 0.000 1.064 350 M CA 0.776 56.087 55.300 0.019 0.000 1.102 350 M CB -0.874 31.733 32.600 0.012 0.000 1.369 350 M HN 0.069 nan 8.290 nan 0.000 0.408 351 L N -0.551 120.687 121.223 0.025 0.000 2.141 351 L HA -0.205 4.134 4.340 -0.000 0.000 0.209 351 L C 2.627 179.519 176.870 0.037 0.000 1.094 351 L CA 1.088 55.947 54.840 0.032 0.000 0.763 351 L CB -0.454 41.630 42.059 0.042 0.000 0.908 351 L HN 0.432 nan 8.230 nan 0.000 0.437 352 Q N -0.090 119.735 119.800 0.041 0.000 2.245 352 Q HA -0.168 4.172 4.340 -0.000 0.000 0.201 352 Q C 1.868 177.896 176.000 0.047 0.000 0.955 352 Q CA 0.772 56.604 55.803 0.047 0.000 0.870 352 Q CB 0.233 29.001 28.738 0.051 0.000 0.945 352 Q HN 0.497 nan 8.270 nan 0.000 0.461 353 E N 0.356 120.580 120.200 0.040 0.000 2.065 353 E HA -0.219 4.131 4.350 -0.000 0.000 0.201 353 E C -0.852 175.770 176.600 0.036 0.000 1.016 353 E CA 1.810 58.234 56.400 0.040 0.000 0.818 353 E CB -0.744 28.975 29.700 0.031 0.000 0.749 353 E HN 0.442 nan 8.360 nan 0.000 0.453 354 P HA -0.148 nan 4.420 nan 0.000 0.217 354 P C 1.383 178.695 177.300 0.020 0.000 1.150 354 P CA 1.106 64.216 63.100 0.017 0.000 0.832 354 P CB -0.049 31.658 31.700 0.011 0.000 0.787 355 L N -1.521 119.719 121.223 0.029 0.000 2.042 355 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 355 L C 2.467 179.375 176.870 0.063 0.000 1.076 355 L CA 1.376 56.237 54.840 0.036 0.000 0.749 355 L CB -1.005 41.079 42.059 0.041 0.000 0.893 355 L HN -0.034 nan 8.230 nan 0.000 0.432 356 L N -0.869 120.405 121.223 0.084 0.000 2.093 356 L HA -0.141 4.198 4.340 -0.000 0.000 0.208 356 L C 2.751 179.673 176.870 0.087 0.000 1.085 356 L CA 0.805 55.733 54.840 0.147 0.000 0.755 356 L CB -0.415 41.740 42.059 0.160 0.000 0.904 356 L HN 0.249 nan 8.230 nan 0.000 0.435 357 E N 0.323 120.538 120.200 0.024 0.000 2.028 357 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 357 E C 2.346 178.910 176.600 -0.060 0.000 0.988 357 E CA 1.351 57.727 56.400 -0.040 0.000 0.799 357 E CB -0.310 29.380 29.700 -0.016 0.000 0.755 357 E HN 0.409 nan 8.360 nan 0.000 0.447 358 A N 1.415 124.225 122.820 -0.017 0.000 1.940 358 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 358 A C 2.261 179.851 177.584 0.009 0.000 1.176 358 A CA 1.461 53.493 52.037 -0.009 0.000 0.631 358 A CB -0.615 18.375 19.000 -0.018 0.000 0.814 358 A HN 0.235 nan 8.150 nan 0.000 0.446 359 L N -0.095 121.143 121.223 0.025 0.000 2.027 359 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 359 L C 2.311 179.166 176.870 -0.024 0.000 1.074 359 L CA 2.665 57.562 54.840 0.096 0.000 0.745 359 L CB -0.604 41.587 42.059 0.220 0.000 0.898 359 L HN 0.477 nan 8.230 nan 0.000 0.433 360 K N -0.691 119.469 120.400 -0.401 0.000 2.020 360 K HA -0.203 4.117 4.320 -0.000 0.000 0.212 360 K C 2.000 178.324 176.600 -0.460 0.000 1.050 360 K CA 2.551 58.213 56.287 -1.042 0.000 0.929 360 K CB -0.376 31.355 32.500 -1.282 0.000 0.714 360 K HN 0.408 nan 8.250 nan 0.000 0.443 361 V N -1.201 118.568 119.914 -0.242 0.000 2.548 361 V HA -0.177 3.943 4.120 -0.000 0.000 0.249 361 V C 2.124 178.157 176.094 -0.101 0.000 1.055 361 V CA 1.473 63.696 62.300 -0.130 0.000 1.065 361 V CB -0.987 30.828 31.823 -0.014 0.000 0.681 361 V HN 0.414 nan 8.190 nan 0.000 0.462 362 Y N 0.906 121.123 120.300 -0.138 0.000 2.220 362 Y HA -0.076 4.474 4.550 -0.000 0.000 0.291 362 Y C 2.506 178.339 175.900 -0.112 0.000 1.129 362 Y CA 2.202 60.246 58.100 -0.094 0.000 1.161 362 Y CB -0.029 38.401 38.460 -0.049 0.000 0.997 362 Y HN 0.098 nan 8.280 nan 0.000 0.522 363 V N 0.684 120.577 119.914 -0.035 0.000 2.392 363 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 363 V C 2.151 178.108 176.094 -0.228 0.000 1.059 363 V CA 2.371 64.623 62.300 -0.079 0.000 1.051 363 V CB -0.482 31.388 31.823 0.079 0.000 0.658 363 V HN 0.369 nan 8.190 nan 0.000 0.455 364 R N -0.521 119.758 120.500 -0.368 0.000 2.173 364 R HA 0.021 4.361 4.340 -0.000 0.000 0.208 364 R C 2.316 178.189 176.300 -0.712 0.000 1.035 364 R CA 0.383 56.108 56.100 -0.624 0.000 1.004 364 R CB -0.175 29.522 30.300 -1.004 0.000 0.917 364 R HN 0.359 nan 8.270 nan 0.000 0.462 365 K N 1.068 121.151 120.400 -0.529 0.000 2.362 365 K HA -0.100 4.220 4.320 -0.000 0.000 0.200 365 K C 1.477 177.930 176.600 -0.245 0.000 1.046 365 K CA 1.099 57.216 56.287 -0.283 0.000 0.952 365 K CB 0.237 32.631 32.500 -0.177 0.000 0.753 365 K HN 0.127 nan 8.250 nan 0.000 0.466 366 R N -0.548 119.761 120.500 -0.318 0.000 2.195 366 R HA 0.120 4.459 4.340 -0.000 0.000 0.197 366 R C 0.396 176.602 176.300 -0.157 0.000 0.990 366 R CA 0.292 56.243 56.100 -0.248 0.000 1.048 366 R CB 0.449 30.555 30.300 -0.325 0.000 0.997 366 R HN -0.058 nan 8.270 nan 0.000 0.502 367 R N 0.745 121.145 120.500 -0.167 0.000 2.748 367 R HA 0.219 4.559 4.340 -0.000 0.000 0.283 367 R C -2.301 173.943 176.300 -0.093 0.000 1.507 367 R CA -1.423 54.617 56.100 -0.100 0.000 1.666 367 R CB 1.160 31.414 30.300 -0.076 0.000 1.237 367 R HN -0.012 nan 8.270 nan 0.000 0.633 368 P HA -0.170 nan 4.420 nan 0.000 0.220 368 P C 1.186 178.536 177.300 0.084 0.000 1.148 368 P CA 1.225 64.363 63.100 0.064 0.000 0.803 368 P CB 0.329 32.112 31.700 0.139 0.000 0.782 369 S N -1.416 114.310 115.700 0.043 0.000 2.461 369 S HA 0.031 4.501 4.470 -0.000 0.000 0.228 369 S C 1.031 175.665 174.600 0.056 0.000 1.005 369 S CA 0.253 58.482 58.200 0.049 0.000 0.942 369 S CB -0.438 62.783 63.200 0.035 0.000 0.776 369 S HN 0.059 nan 8.310 nan 0.000 0.514 370 R N 1.460 121.984 120.500 0.040 0.000 2.415 370 R HA 0.344 4.683 4.340 -0.000 0.000 0.292 370 R C -2.654 173.655 176.300 0.014 0.000 1.295 370 R CA -1.780 54.362 56.100 0.070 0.000 1.137 370 R CB 1.465 31.810 30.300 0.075 0.000 1.135 370 R HN 0.197 nan 8.270 nan 0.000 0.560 371 P HA -0.061 nan 4.420 nan 0.000 0.231 371 P C 0.420 177.646 177.300 -0.125 0.000 1.168 371 P CA 0.718 63.741 63.100 -0.128 0.000 0.779 371 P CB 0.260 31.855 31.700 -0.174 0.000 0.844 372 H N -1.387 117.714 119.070 0.051 0.000 2.563 372 H HA 0.150 4.706 4.556 -0.000 0.000 0.272 372 H C 1.588 176.939 175.328 0.038 0.000 1.005 372 H CA 0.659 56.735 56.048 0.047 0.000 1.171 372 H CB -0.160 29.617 29.762 0.026 0.000 1.351 372 H HN 0.128 nan 8.280 nan 0.000 0.602 373 M N -0.258 119.414 119.600 0.121 0.000 2.319 373 M HA -0.112 4.368 4.480 -0.000 0.000 0.265 373 M C 2.146 178.509 176.300 0.105 0.000 1.068 373 M CA 0.795 56.144 55.300 0.082 0.000 1.118 373 M CB -0.959 31.667 32.600 0.043 0.000 1.395 373 M HN 0.222 nan 8.290 nan 0.000 0.435 374 F N 1.984 121.923 119.950 -0.018 0.000 2.084 374 F HA -0.105 4.422 4.527 -0.000 0.000 0.296 374 F C -0.769 175.037 175.800 0.011 0.000 1.111 374 F CA 1.461 59.454 58.000 -0.012 0.000 1.224 374 F CB -1.361 37.623 39.000 -0.027 0.000 0.991 374 F HN 0.101 nan 8.300 nan 0.000 0.471 375 P HA -0.176 nan 4.420 nan 0.000 0.216 375 P C 1.196 178.381 177.300 -0.193 0.000 1.153 375 P CA 1.763 64.669 63.100 -0.323 0.000 0.848 375 P CB -0.209 31.445 31.700 -0.077 0.000 0.787 376 K N -0.446 119.909 120.400 -0.076 0.000 2.032 376 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 376 K C 2.162 178.721 176.600 -0.068 0.000 1.048 376 K CA 1.579 57.838 56.287 -0.047 0.000 0.927 376 K CB -0.576 31.921 32.500 -0.006 0.000 0.712 376 K HN 0.031 nan 8.250 nan 0.000 0.441 377 M N 0.607 120.165 119.600 -0.069 0.000 2.117 377 M HA -0.193 4.287 4.480 -0.000 0.000 0.262 377 M C 2.033 178.283 176.300 -0.084 0.000 1.065 377 M CA 1.311 56.578 55.300 -0.055 0.000 1.114 377 M CB -0.078 32.518 32.600 -0.006 0.000 1.361 377 M HN 0.219 nan 8.290 nan 0.000 0.408 378 L N 0.558 121.663 121.223 -0.197 0.000 2.046 378 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 378 L C 2.198 178.999 176.870 -0.115 0.000 1.077 378 L CA 1.742 56.453 54.840 -0.214 0.000 0.747 378 L CB -0.473 41.309 42.059 -0.462 0.000 0.896 378 L HN 0.370 nan 8.230 nan 0.000 0.432 379 M N -1.128 118.408 119.600 -0.107 0.000 2.460 379 M HA -0.115 4.364 4.480 -0.000 0.000 0.263 379 M C 1.785 178.087 176.300 0.003 0.000 1.071 379 M CA 0.921 56.191 55.300 -0.050 0.000 1.096 379 M CB -0.820 31.752 32.600 -0.047 0.000 1.408 379 M HN 0.136 nan 8.290 nan 0.000 0.463 380 K N 0.565 120.977 120.400 0.020 0.000 2.360 380 K HA 0.032 4.352 4.320 -0.000 0.000 0.201 380 K C 1.807 178.505 176.600 0.163 0.000 1.046 380 K CA 0.798 57.153 56.287 0.112 0.000 0.945 380 K CB -0.461 32.087 32.500 0.080 0.000 0.750 380 K HN 0.428 nan 8.250 nan 0.000 0.464 381 I N 0.575 121.187 120.570 0.071 0.000 2.315 381 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 381 I C 1.968 178.096 176.117 0.018 0.000 1.117 381 I CA 1.126 62.451 61.300 0.041 0.000 1.404 381 I CB -0.483 37.525 38.000 0.013 0.000 1.071 381 I HN 0.101 nan 8.210 nan 0.000 0.419 382 T N 0.515 115.080 114.554 0.019 0.000 2.665 382 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 382 T C 1.454 176.160 174.700 0.010 0.000 1.035 382 T CA 1.859 63.965 62.100 0.009 0.000 1.151 382 T CB -0.316 68.558 68.868 0.009 0.000 0.862 382 T HN 0.343 nan 8.240 nan 0.000 0.438 383 D N 0.824 121.252 120.400 0.047 0.000 2.117 383 D HA -0.024 4.616 4.640 -0.000 0.000 0.198 383 D C 2.029 178.276 176.300 -0.089 0.000 0.982 383 D CA 0.443 54.472 54.000 0.049 0.000 0.828 383 D CB -0.586 40.335 40.800 0.201 0.000 0.967 383 D HN 0.187 nan 8.370 nan 0.000 0.464 384 L N 1.312 122.450 121.223 -0.142 0.000 2.042 384 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 384 L C 2.059 178.801 176.870 -0.212 0.000 1.076 384 L CA 1.655 56.277 54.840 -0.363 0.000 0.749 384 L CB -0.257 41.666 42.059 -0.227 0.000 0.893 384 L HN -0.154 nan 8.230 nan 0.000 0.432 385 R N -0.643 119.794 120.500 -0.106 0.000 2.105 385 R HA -0.089 4.251 4.340 -0.000 0.000 0.239 385 R C 2.257 178.518 176.300 -0.066 0.000 1.135 385 R CA 1.480 57.539 56.100 -0.069 0.000 0.967 385 R CB -1.156 29.123 30.300 -0.036 0.000 0.861 385 R HN 0.443 nan 8.270 nan 0.000 0.442 386 S N 1.153 116.815 115.700 -0.065 0.000 2.355 386 S HA -0.018 4.451 4.470 -0.000 0.000 0.222 386 S C 2.121 176.685 174.600 -0.060 0.000 1.031 386 S CA 0.925 59.097 58.200 -0.047 0.000 0.993 386 S CB -0.161 63.021 63.200 -0.030 0.000 0.859 386 S HN 0.224 nan 8.310 nan 0.000 0.453 387 I N 1.187 121.695 120.570 -0.104 0.000 2.286 387 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 387 I C 2.650 178.718 176.117 -0.080 0.000 1.115 387 I CA 1.058 62.295 61.300 -0.104 0.000 1.392 387 I CB -0.433 37.447 38.000 -0.201 0.000 1.065 387 I HN 0.302 nan 8.210 nan 0.000 0.418 388 S N 0.833 116.474 115.700 -0.098 0.000 2.383 388 S HA -0.150 4.319 4.470 -0.000 0.000 0.227 388 S C 2.243 176.820 174.600 -0.038 0.000 1.026 388 S CA 1.308 59.469 58.200 -0.064 0.000 0.981 388 S CB -0.175 62.984 63.200 -0.069 0.000 0.818 388 S HN 0.455 nan 8.310 nan 0.000 0.472 389 A N 1.977 124.776 122.820 -0.036 0.000 1.902 389 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 389 A C 2.202 179.775 177.584 -0.017 0.000 1.181 389 A CA 1.469 53.493 52.037 -0.022 0.000 0.623 389 A CB -0.571 18.417 19.000 -0.020 0.000 0.818 389 A HN 0.457 nan 8.150 nan 0.000 0.443 390 K N -0.532 119.858 120.400 -0.017 0.000 2.147 390 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 390 K C 2.093 178.688 176.600 -0.008 0.000 1.049 390 K CA 1.217 57.499 56.287 -0.009 0.000 0.936 390 K CB -0.865 31.634 32.500 -0.001 0.000 0.722 390 K HN 0.502 nan 8.250 nan 0.000 0.446 391 G N 1.184 109.978 108.800 -0.011 0.000 2.418 391 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 391 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 391 G C 1.694 176.585 174.900 -0.015 0.000 1.158 391 G CA 1.126 46.219 45.100 -0.012 0.000 0.771 391 G HN 0.372 nan 8.290 nan 0.000 0.545 392 A N 0.620 123.432 122.820 -0.013 0.000 1.978 392 A HA -0.030 4.290 4.320 -0.000 0.000 0.220 392 A C 2.238 179.814 177.584 -0.013 0.000 1.170 392 A CA 1.919 53.950 52.037 -0.011 0.000 0.636 392 A CB -0.228 18.767 19.000 -0.008 0.000 0.810 392 A HN 0.321 nan 8.150 nan 0.000 0.448 393 E N -0.569 119.622 120.200 -0.015 0.000 2.107 393 E HA -0.139 4.210 4.350 -0.000 0.000 0.191 393 E C 2.135 178.719 176.600 -0.026 0.000 0.982 393 E CA 1.055 57.445 56.400 -0.018 0.000 0.809 393 E CB -0.297 29.394 29.700 -0.014 0.000 0.756 393 E HN 0.508 nan 8.360 nan 0.000 0.459 394 R N 1.308 121.791 120.500 -0.029 0.000 2.115 394 R HA -0.060 4.280 4.340 -0.000 0.000 0.230 394 R C 2.124 178.388 176.300 -0.059 0.000 1.111 394 R CA 0.773 56.846 56.100 -0.046 0.000 0.976 394 R CB -0.840 29.433 30.300 -0.044 0.000 0.870 394 R HN -0.007 nan 8.270 nan 0.000 0.445 395 V N 0.626 120.517 119.914 -0.039 0.000 2.392 395 V HA -0.232 3.887 4.120 -0.000 0.000 0.249 395 V C 2.248 178.315 176.094 -0.044 0.000 1.059 395 V CA 1.957 64.239 62.300 -0.031 0.000 1.051 395 V CB -0.374 31.446 31.823 -0.004 0.000 0.658 395 V HN 0.302 nan 8.190 nan 0.000 0.455 396 I N 0.630 121.177 120.570 -0.038 0.000 2.286 396 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 396 I C 2.661 178.745 176.117 -0.055 0.000 1.104 396 I CA 1.932 63.210 61.300 -0.038 0.000 1.397 396 I CB -0.682 37.301 38.000 -0.027 0.000 1.072 396 I HN 0.487 nan 8.210 nan 0.000 0.417 397 T N -0.447 114.068 114.554 -0.064 0.000 2.867 397 T HA -0.074 4.276 4.350 -0.000 0.000 0.268 397 T C 1.911 176.540 174.700 -0.119 0.000 1.057 397 T CA 0.771 62.825 62.100 -0.077 0.000 1.136 397 T CB -0.511 68.316 68.868 -0.068 0.000 0.874 397 T HN 0.232 nan 8.240 nan 0.000 0.466 398 L N 0.500 121.629 121.223 -0.155 0.000 2.056 398 L HA 0.039 4.378 4.340 -0.000 0.000 0.207 398 L C 2.987 179.711 176.870 -0.243 0.000 1.078 398 L CA 1.323 56.005 54.840 -0.263 0.000 0.749 398 L CB -0.426 41.423 42.059 -0.350 0.000 0.901 398 L HN 0.249 nan 8.230 nan 0.000 0.433 399 K N -0.209 120.103 120.400 -0.147 0.000 2.281 399 K HA -0.182 4.138 4.320 -0.000 0.000 0.203 399 K C 2.024 178.574 176.600 -0.084 0.000 1.046 399 K CA 1.230 57.462 56.287 -0.092 0.000 0.938 399 K CB 0.094 32.568 32.500 -0.043 0.000 0.737 399 K HN 0.290 nan 8.250 nan 0.000 0.458 400 M N -0.497 119.048 119.600 -0.091 0.000 2.357 400 M HA -0.066 4.414 4.480 -0.000 0.000 0.266 400 M C 1.557 177.804 176.300 -0.089 0.000 1.095 400 M CA 1.238 56.494 55.300 -0.073 0.000 1.156 400 M CB 0.179 32.743 32.600 -0.060 0.000 1.365 400 M HN 0.107 nan 8.290 nan 0.000 0.447 401 E N 0.905 121.027 120.200 -0.130 0.000 2.076 401 E HA 0.003 4.353 4.350 -0.000 0.000 0.190 401 E C 0.805 177.309 176.600 -0.160 0.000 0.979 401 E CA 0.348 56.664 56.400 -0.139 0.000 0.807 401 E CB -0.123 29.477 29.700 -0.167 0.000 0.761 401 E HN 0.512 nan 8.360 nan 0.000 0.454 402 I N -0.630 119.799 120.570 -0.235 0.000 2.754 402 I HA 0.062 4.232 4.170 -0.000 0.000 0.285 402 I C -1.866 174.204 176.117 -0.078 0.000 1.166 402 I CA -1.581 59.581 61.300 -0.231 0.000 1.417 402 I CB 0.403 38.180 38.000 -0.372 0.000 1.382 402 I HN -0.227 nan 8.210 nan 0.000 0.588 403 P HA 0.054 nan 4.420 nan 0.000 0.210 403 P C 0.979 178.302 177.300 0.039 0.000 1.192 403 P CA 0.883 63.995 63.100 0.020 0.000 0.913 403 P CB -0.213 31.516 31.700 0.048 0.000 0.774 404 G N -0.669 108.179 108.800 0.080 0.000 2.481 404 G HA2 0.273 4.233 3.960 -0.000 0.000 0.251 404 G HA3 0.273 4.233 3.960 -0.000 0.000 0.251 404 G C 0.000 174.950 174.900 0.083 0.000 1.492 404 G CA -0.144 45.005 45.100 0.083 0.000 1.060 404 G HN 0.172 nan 8.290 nan 0.000 0.553 405 S N -0.829 114.925 115.700 0.091 0.000 2.767 405 S HA 0.548 5.018 4.470 -0.000 0.000 0.300 405 S C 0.166 174.850 174.600 0.141 0.000 1.123 405 S CA -0.686 57.565 58.200 0.085 0.000 0.992 405 S CB 1.284 64.516 63.200 0.054 0.000 1.138 405 S HN 0.334 nan 8.310 nan 0.000 0.550 406 M N 2.265 121.941 119.600 0.126 0.000 2.238 406 M HA 0.267 4.746 4.480 -0.000 0.000 0.347 406 M C -2.394 173.959 176.300 0.087 0.000 1.173 406 M CA -2.192 53.205 55.300 0.162 0.000 1.147 406 M CB -0.730 31.944 32.600 0.122 0.000 1.547 406 M HN 0.238 nan 8.290 nan 0.000 0.455 407 P HA 0.038 nan 4.420 nan 0.000 0.264 407 P C -1.951 175.348 177.300 -0.002 0.000 1.183 407 P CA -0.675 62.420 63.100 -0.009 0.000 0.763 407 P CB -0.179 31.476 31.700 -0.075 0.000 0.807 408 P HA -0.213 nan 4.420 nan 0.000 0.216 408 P C 1.396 178.693 177.300 -0.004 0.000 1.154 408 P CA 1.032 64.131 63.100 -0.001 0.000 0.865 408 P CB -0.119 31.578 31.700 -0.005 0.000 0.789 409 L N -0.956 120.258 121.223 -0.016 0.000 2.056 409 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 409 L C 2.103 178.966 176.870 -0.013 0.000 1.078 409 L CA 1.748 56.578 54.840 -0.016 0.000 0.749 409 L CB -1.226 40.817 42.059 -0.027 0.000 0.901 409 L HN -0.137 nan 8.230 nan 0.000 0.433 410 I N -0.641 119.917 120.570 -0.019 0.000 2.163 410 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 410 I C 2.514 178.638 176.117 0.011 0.000 1.085 410 I CA 1.559 62.855 61.300 -0.007 0.000 1.347 410 I CB -1.227 36.776 38.000 0.006 0.000 1.044 410 I HN 0.481 nan 8.210 nan 0.000 0.408 411 Q N 0.941 120.751 119.800 0.016 0.000 2.050 411 Q HA -0.212 4.127 4.340 -0.000 0.000 0.202 411 Q C 2.139 178.146 176.000 0.013 0.000 0.980 411 Q CA 1.674 57.488 55.803 0.018 0.000 0.840 411 Q CB 0.041 28.791 28.738 0.020 0.000 0.898 411 Q HN 0.485 nan 8.270 nan 0.000 0.424 412 E N -0.466 119.739 120.200 0.010 0.000 2.209 412 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 412 E C 1.689 178.297 176.600 0.013 0.000 0.993 412 E CA 1.010 57.416 56.400 0.010 0.000 0.819 412 E CB 0.020 29.725 29.700 0.009 0.000 0.745 412 E HN 0.307 nan 8.360 nan 0.000 0.477 413 M N -0.480 119.127 119.600 0.011 0.000 2.447 413 M HA 0.076 4.556 4.480 -0.000 0.000 0.266 413 M C 1.203 177.511 176.300 0.013 0.000 1.120 413 M CA 1.225 56.533 55.300 0.014 0.000 1.166 413 M CB 0.678 33.283 32.600 0.009 0.000 1.349 413 M HN -0.057 nan 8.290 nan 0.000 0.463 414 L N -0.703 120.527 121.223 0.012 0.000 3.014 414 L HA 0.391 4.730 4.340 -0.000 0.000 0.263 414 L C -0.423 176.453 176.870 0.009 0.000 1.207 414 L CA -0.268 54.579 54.840 0.010 0.000 1.017 414 L CB 0.014 42.079 42.059 0.011 0.000 1.360 414 L HN 0.129 nan 8.230 nan 0.000 0.560 415 E N 0.000 120.206 120.200 0.010 0.000 2.725 415 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 415 E CA 0.000 56.405 56.400 0.008 0.000 0.976 415 E CB 0.000 29.706 29.700 0.009 0.000 0.812 415 E HN 0.000 nan 8.360 nan 0.000 0.440