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 1fcy_1_A DATA FIRST_RESID 182 DATA SEQUENCE ASPQLEELIT KVSKAHQETF PSLCQLGKYT TNSSADHRVQ LDLGLWDKFS DATA SEQUENCE ELATKCIIKI VEFAKRLPGF TGLSIADQIT LLKAACLDIL MLRICTRYTP DATA SEQUENCE EQDTMTFSDG LTLNRTQMHN AGFGPLTDLV FAFAGQLLPL EMDDTETGLL DATA SEQUENCE SAICLICGDR MDLEEPEKVD KLQEPLLEAL RLYARRRRPS QPYMFPRMLM DATA SEQUENCE KITDLRGIST KGAERAITLK MEIPGPMPPL IREMLE 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 182 A HA 0.000 nan 4.320 nan 0.000 0.244 182 A C 0.000 177.584 177.584 -0.000 0.000 1.274 182 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 182 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 183 S N 0.504 116.205 115.700 0.002 0.000 2.733 183 S HA 0.626 5.096 4.470 -0.000 0.000 0.294 183 S C -2.552 172.052 174.600 0.007 0.000 1.149 183 S CA -0.762 57.440 58.200 0.004 0.000 1.034 183 S CB 1.890 65.091 63.200 0.002 0.000 1.015 183 S HN 0.009 nan 8.310 nan 0.000 0.486 184 P HA -0.097 nan 4.420 nan 0.000 0.216 184 P C 1.149 178.455 177.300 0.010 0.000 1.150 184 P CA 1.168 64.274 63.100 0.010 0.000 0.837 184 P CB 0.142 31.847 31.700 0.008 0.000 0.786 185 Q N -1.100 118.705 119.800 0.008 0.000 2.084 185 Q HA -0.130 4.209 4.340 -0.000 0.000 0.202 185 Q C 2.026 178.031 176.000 0.009 0.000 0.978 185 Q CA 1.136 56.944 55.803 0.007 0.000 0.844 185 Q CB -1.253 27.488 28.738 0.005 0.000 0.898 185 Q HN 0.164 nan 8.270 nan 0.000 0.426 186 L N 0.540 121.768 121.223 0.010 0.000 2.093 186 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 186 L C 1.845 178.727 176.870 0.020 0.000 1.085 186 L CA 1.682 56.530 54.840 0.012 0.000 0.755 186 L CB -0.333 41.731 42.059 0.009 0.000 0.904 186 L HN 0.141 nan 8.230 nan 0.000 0.435 187 E N -0.232 119.982 120.200 0.024 0.000 2.077 187 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 187 E C 2.038 178.655 176.600 0.029 0.000 0.989 187 E CA 1.015 57.436 56.400 0.035 0.000 0.800 187 E CB -0.173 29.547 29.700 0.034 0.000 0.746 187 E HN 0.550 nan 8.360 nan 0.000 0.452 188 E N 0.664 120.875 120.200 0.019 0.000 2.110 188 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 188 E C 2.235 178.841 176.600 0.010 0.000 0.988 188 E CA 0.386 56.796 56.400 0.015 0.000 0.804 188 E CB -0.245 29.462 29.700 0.012 0.000 0.745 188 E HN 0.131 nan 8.360 nan 0.000 0.458 189 L N 1.173 122.400 121.223 0.007 0.000 2.046 189 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 189 L C 2.188 179.055 176.870 -0.005 0.000 1.077 189 L CA 1.344 56.184 54.840 -0.000 0.000 0.747 189 L CB -0.444 41.615 42.059 0.001 0.000 0.896 189 L HN 0.025 nan 8.230 nan 0.000 0.432 190 I N -0.957 119.612 120.570 -0.001 0.000 2.163 190 I HA -0.349 3.821 4.170 -0.000 0.000 0.243 190 I C 2.265 178.366 176.117 -0.027 0.000 1.085 190 I CA 1.896 63.180 61.300 -0.027 0.000 1.347 190 I CB -0.800 37.200 38.000 -0.001 0.000 1.044 190 I HN 0.279 nan 8.210 nan 0.000 0.408 191 T N 0.603 115.159 114.554 0.004 0.000 2.684 191 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 191 T C 1.907 176.618 174.700 0.018 0.000 1.036 191 T CA 1.431 63.541 62.100 0.016 0.000 1.148 191 T CB -0.167 68.717 68.868 0.026 0.000 0.863 191 T HN 0.302 nan 8.240 nan 0.000 0.436 192 K N 0.394 120.800 120.400 0.011 0.000 2.057 192 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 192 K C 2.327 178.940 176.600 0.022 0.000 1.049 192 K CA 0.966 57.260 56.287 0.011 0.000 0.931 192 K CB -0.352 32.145 32.500 -0.005 0.000 0.714 192 K HN 0.142 nan 8.250 nan 0.000 0.440 193 V N 0.604 120.527 119.914 0.016 0.000 2.379 193 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 193 V C 2.360 178.543 176.094 0.148 0.000 1.044 193 V CA 1.781 64.117 62.300 0.059 0.000 1.036 193 V CB -0.237 31.603 31.823 0.028 0.000 0.664 193 V HN 0.339 nan 8.190 nan 0.000 0.453 194 S N -0.384 115.353 115.700 0.062 0.000 2.359 194 S HA -0.255 4.214 4.470 -0.000 0.000 0.224 194 S C 2.088 176.768 174.600 0.134 0.000 1.035 194 S CA 1.881 60.124 58.200 0.071 0.000 1.018 194 S CB -0.200 62.992 63.200 -0.014 0.000 0.876 194 S HN 0.609 nan 8.310 nan 0.000 0.448 195 K N 0.736 121.195 120.400 0.098 0.000 2.057 195 K HA -0.006 4.314 4.320 -0.000 0.000 0.207 195 K C 2.397 179.076 176.600 0.131 0.000 1.049 195 K CA 1.145 57.487 56.287 0.093 0.000 0.931 195 K CB -0.375 32.160 32.500 0.059 0.000 0.714 195 K HN 0.428 nan 8.250 nan 0.000 0.440 196 A N 1.017 123.942 122.820 0.174 0.000 1.933 196 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 196 A C 1.962 179.791 177.584 0.407 0.000 1.175 196 A CA 1.847 54.034 52.037 0.249 0.000 0.628 196 A CB -0.727 18.374 19.000 0.170 0.000 0.814 196 A HN 0.400 nan 8.150 nan 0.000 0.444 197 H N -0.190 119.073 119.070 0.322 0.000 2.293 197 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 197 H C 2.161 177.533 175.328 0.073 0.000 1.082 197 H CA 2.257 58.340 56.048 0.059 0.000 1.308 197 H CB -0.194 29.545 29.762 -0.037 0.000 1.375 197 H HN 0.572 nan 8.280 nan 0.000 0.495 198 Q N -0.007 119.830 119.800 0.062 0.000 2.124 198 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 198 Q C 1.969 177.945 176.000 -0.039 0.000 0.977 198 Q CA 1.599 57.386 55.803 -0.027 0.000 0.850 198 Q CB 0.024 28.791 28.738 0.048 0.000 0.901 198 Q HN 0.674 nan 8.270 nan 0.000 0.429 199 E N -0.095 120.116 120.200 0.019 0.000 2.482 199 E HA -0.070 4.280 4.350 -0.000 0.000 0.196 199 E C 1.261 177.873 176.600 0.019 0.000 1.047 199 E CA 1.212 57.623 56.400 0.019 0.000 0.869 199 E CB 0.288 30.014 29.700 0.042 0.000 0.836 199 E HN 0.392 nan 8.360 nan 0.000 0.520 200 T N -2.492 112.073 114.554 0.018 0.000 3.044 200 T HA 0.180 4.530 4.350 -0.000 0.000 0.260 200 T C -0.016 174.712 174.700 0.047 0.000 1.019 200 T CA -0.485 61.634 62.100 0.032 0.000 0.921 200 T CB 0.040 68.956 68.868 0.079 0.000 1.053 200 T HN 0.051 nan 8.240 nan 0.000 0.533 201 F N 2.074 121.866 119.950 -0.264 0.000 3.358 201 F HA 0.415 4.942 4.527 -0.000 0.000 0.396 201 F C -3.018 172.625 175.800 -0.262 0.000 1.225 201 F CA -1.956 55.851 58.000 -0.321 0.000 1.280 201 F CB 1.407 40.066 39.000 -0.568 0.000 2.012 201 F HN -0.099 nan 8.300 nan 0.000 0.685 202 P HA 0.106 nan 4.420 nan 0.000 0.267 202 P C -0.581 176.426 177.300 -0.488 0.000 1.200 202 P CA 0.091 62.962 63.100 -0.381 0.000 0.772 202 P CB 0.874 32.407 31.700 -0.278 0.000 0.855 203 S N 1.970 117.520 115.700 -0.251 0.000 2.601 203 S HA 0.123 4.593 4.470 -0.000 0.000 0.271 203 S C 1.119 175.616 174.600 -0.171 0.000 1.305 203 S CA -0.595 57.500 58.200 -0.175 0.000 1.022 203 S CB 0.286 63.448 63.200 -0.064 0.000 0.940 203 S HN 0.316 nan 8.310 nan 0.000 0.525 204 L N 2.343 123.486 121.223 -0.133 0.000 2.043 204 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 204 L C 2.665 179.489 176.870 -0.077 0.000 1.075 204 L CA 2.263 57.039 54.840 -0.107 0.000 0.752 204 L CB -1.242 40.773 42.059 -0.073 0.000 0.891 204 L HN 1.056 nan 8.230 nan 0.000 0.432 205 C N -1.310 117.955 119.300 -0.059 0.000 2.432 205 C HA -0.123 4.337 4.460 -0.000 0.000 0.280 205 C C 2.355 177.320 174.990 -0.041 0.000 1.353 205 C CA 0.736 59.730 59.018 -0.041 0.000 1.766 205 C CB -1.295 26.429 27.740 -0.027 0.000 1.924 205 C HN 0.655 nan 8.230 nan 0.000 0.509 206 Q N 0.287 120.054 119.800 -0.056 0.000 2.432 206 Q HA 0.324 4.664 4.340 -0.000 0.000 0.205 206 Q C 0.259 176.230 176.000 -0.049 0.000 0.945 206 Q CA 0.267 56.039 55.803 -0.051 0.000 0.924 206 Q CB 0.100 28.798 28.738 -0.067 0.000 1.016 206 Q HN 0.695 nan 8.270 nan 0.000 0.503 207 L N 0.120 121.310 121.223 -0.056 0.000 2.325 207 L HA 0.410 4.750 4.340 -0.000 0.000 0.279 207 L C 0.483 177.351 176.870 -0.003 0.000 1.054 207 L CA -0.878 53.940 54.840 -0.036 0.000 0.804 207 L CB 1.266 43.291 42.059 -0.057 0.000 1.200 207 L HN -0.032 nan 8.230 nan 0.000 0.436 208 G N 2.586 111.401 108.800 0.026 0.000 2.391 208 G HA2 0.266 4.226 3.960 -0.000 0.000 0.305 208 G HA3 0.266 4.226 3.960 -0.000 0.000 0.305 208 G C -0.265 174.698 174.900 0.105 0.000 1.072 208 G CA -0.504 44.626 45.100 0.051 0.000 1.016 208 G HN 0.516 nan 8.290 nan 0.000 0.418 209 K N 1.261 121.707 120.400 0.077 0.000 2.295 209 K HA 0.354 4.674 4.320 -0.000 0.000 0.270 209 K C -0.584 176.116 176.600 0.167 0.000 1.011 209 K CA -0.026 56.305 56.287 0.073 0.000 0.953 209 K CB 0.993 33.505 32.500 0.021 0.000 0.956 209 K HN 0.716 nan 8.250 nan 0.000 0.477 210 Y N -2.135 118.188 120.300 0.038 0.000 2.644 210 Y HA 0.543 5.093 4.550 -0.000 0.000 0.338 210 Y C -0.562 175.370 175.900 0.054 0.000 1.119 210 Y CA -1.157 56.965 58.100 0.037 0.000 1.060 210 Y CB 1.252 39.729 38.460 0.028 0.000 1.294 210 Y HN 0.641 nan 8.280 nan 0.000 0.472 211 T N -1.381 113.238 114.554 0.109 0.000 2.910 211 T HA 0.703 5.053 4.350 -0.000 0.000 0.287 211 T C -0.809 173.964 174.700 0.121 0.000 1.050 211 T CA -0.647 61.470 62.100 0.028 0.000 1.011 211 T CB 1.661 70.560 68.868 0.052 0.000 1.195 211 T HN 0.990 nan 8.240 nan 0.000 0.540 212 T N 0.107 114.705 114.554 0.073 0.000 2.906 212 T HA 0.433 4.782 4.350 -0.000 0.000 0.295 212 T C 0.184 174.923 174.700 0.065 0.000 1.061 212 T CA -0.701 61.453 62.100 0.090 0.000 1.000 212 T CB 1.110 70.029 68.868 0.085 0.000 1.103 212 T HN 0.779 nan 8.240 nan 0.000 0.486 213 N N 1.603 120.339 118.700 0.060 0.000 2.270 213 N HA 0.127 4.867 4.740 -0.000 0.000 0.198 213 N C -0.052 175.482 175.510 0.040 0.000 1.117 213 N CA -0.375 52.703 53.050 0.047 0.000 0.845 213 N CB 0.097 38.610 38.487 0.043 0.000 0.980 213 N HN 0.270 nan 8.380 nan 0.000 0.486 214 S N 1.202 116.927 115.700 0.042 0.000 2.516 214 S HA 0.109 4.579 4.470 -0.000 0.000 0.282 214 S C 0.340 174.952 174.600 0.021 0.000 1.286 214 S CA -0.036 58.184 58.200 0.033 0.000 1.066 214 S CB 0.154 63.377 63.200 0.038 0.000 0.884 214 S HN 0.580 nan 8.310 nan 0.000 0.491 215 S N 1.308 117.010 115.700 0.003 0.000 3.317 215 S HA -0.280 4.190 4.470 -0.000 0.000 0.358 215 S C 0.776 175.361 174.600 -0.026 0.000 0.945 215 S CA 0.271 58.449 58.200 -0.037 0.000 1.279 215 S CB -1.643 61.510 63.200 -0.078 0.000 0.905 215 S HN 1.019 nan 8.310 nan 0.000 0.507 216 A N 0.612 123.435 122.820 0.005 0.000 2.095 216 A HA 0.195 4.515 4.320 -0.000 0.000 0.212 216 A C 1.697 179.291 177.584 0.016 0.000 1.162 216 A CA 0.665 52.713 52.037 0.018 0.000 0.753 216 A CB 0.078 19.096 19.000 0.030 0.000 0.840 216 A HN 0.700 nan 8.150 nan 0.000 0.468 217 D N -1.567 118.850 120.400 0.028 0.000 2.474 217 D HA 0.100 4.740 4.640 -0.000 0.000 0.213 217 D C 0.124 176.477 176.300 0.087 0.000 1.120 217 D CA 0.112 54.139 54.000 0.045 0.000 0.836 217 D CB 0.163 40.995 40.800 0.053 0.000 1.019 217 D HN 0.745 nan 8.370 nan 0.000 0.507 218 H N -0.195 118.860 119.070 -0.026 0.000 2.865 218 H HA 0.423 4.979 4.556 -0.000 0.000 0.362 218 H C -0.711 174.580 175.328 -0.061 0.000 1.114 218 H CA -0.666 55.355 56.048 -0.045 0.000 1.208 218 H CB 1.749 31.493 29.762 -0.030 0.000 1.727 218 H HN -0.309 nan 8.280 nan 0.000 0.534 219 R N 2.428 122.884 120.500 -0.074 0.000 2.491 219 R HA 0.327 4.667 4.340 -0.000 0.000 0.283 219 R C 0.001 176.228 176.300 -0.122 0.000 1.072 219 R CA -0.224 55.736 56.100 -0.232 0.000 1.048 219 R CB 1.304 31.280 30.300 -0.539 0.000 0.983 219 R HN 0.484 nan 8.270 nan 0.000 0.450 220 V N -0.375 119.491 119.914 -0.079 0.000 3.141 220 V HA 0.218 4.338 4.120 -0.000 0.000 0.312 220 V C 1.054 177.227 176.094 0.131 0.000 1.157 220 V CA -0.955 61.345 62.300 0.000 0.000 1.041 220 V CB 1.945 33.698 31.823 -0.116 0.000 1.071 220 V HN 0.855 nan 8.190 nan 0.000 0.441 221 Q N 0.277 120.122 119.800 0.075 0.000 2.061 221 Q HA -0.038 4.302 4.340 -0.000 0.000 0.204 221 Q C -0.133 175.850 176.000 -0.029 0.000 0.984 221 Q CA 2.251 58.076 55.803 0.037 0.000 0.846 221 Q CB 0.087 28.826 28.738 0.001 0.000 0.902 221 Q HN 0.701 nan 8.270 nan 0.000 0.421 222 L N 0.700 121.906 121.223 -0.029 0.000 2.611 222 L HA 0.281 4.621 4.340 -0.000 0.000 0.260 222 L C -2.118 174.746 176.870 -0.011 0.000 0.924 222 L CA -0.488 54.321 54.840 -0.052 0.000 0.901 222 L CB 2.191 44.183 42.059 -0.112 0.000 1.369 222 L HN 0.045 nan 8.230 nan 0.000 0.415 223 D N 4.742 125.152 120.400 0.017 0.000 2.373 223 D HA 0.271 4.911 4.640 -0.000 0.000 0.227 223 D C 0.935 177.292 176.300 0.095 0.000 1.091 223 D CA -0.231 53.792 54.000 0.038 0.000 0.840 223 D CB 1.224 42.041 40.800 0.028 0.000 1.060 223 D HN 0.686 nan 8.370 nan 0.000 0.502 224 L N 3.161 124.442 121.223 0.097 0.000 2.141 224 L HA -0.008 4.332 4.340 -0.000 0.000 0.209 224 L C 2.421 179.392 176.870 0.168 0.000 1.094 224 L CA 1.139 56.081 54.840 0.171 0.000 0.763 224 L CB -0.114 42.019 42.059 0.123 0.000 0.908 224 L HN 0.503 nan 8.230 nan 0.000 0.437 225 G N 0.076 108.936 108.800 0.100 0.000 2.402 225 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.216 225 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.216 225 G C 1.626 176.564 174.900 0.065 0.000 1.162 225 G CA 0.374 45.516 45.100 0.068 0.000 0.777 225 G HN 0.211 nan 8.290 nan 0.000 0.539 226 L N -0.593 120.679 121.223 0.081 0.000 2.093 226 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 226 L C 2.654 179.594 176.870 0.117 0.000 1.085 226 L CA 0.943 55.827 54.840 0.073 0.000 0.755 226 L CB -0.405 41.694 42.059 0.066 0.000 0.904 226 L HN 0.518 nan 8.230 nan 0.000 0.435 227 W N 1.816 123.116 121.300 -0.000 0.000 2.335 227 W HA -0.246 4.414 4.660 -0.000 0.000 0.311 227 W C 1.789 178.356 176.519 0.080 0.000 1.213 227 W CA 1.721 59.086 57.345 0.033 0.000 1.274 227 W CB -0.146 29.311 29.460 -0.005 0.000 1.148 227 W HN 0.248 nan 8.180 nan 0.000 0.498 228 D N 0.813 121.096 120.400 -0.195 0.000 2.117 228 D HA -0.198 4.442 4.640 -0.000 0.000 0.197 228 D C 1.911 178.039 176.300 -0.286 0.000 0.987 228 D CA 1.850 55.659 54.000 -0.319 0.000 0.829 228 D CB -0.402 40.346 40.800 -0.087 0.000 0.961 228 D HN 0.045 nan 8.370 nan 0.000 0.460 229 K N 0.111 120.416 120.400 -0.159 0.000 2.057 229 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 229 K C 1.925 178.388 176.600 -0.228 0.000 1.050 229 K CA 0.593 56.785 56.287 -0.158 0.000 0.935 229 K CB -0.787 31.657 32.500 -0.095 0.000 0.715 229 K HN 0.097 nan 8.250 nan 0.000 0.439 230 F N 1.073 120.795 119.950 -0.380 0.000 2.095 230 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 230 F C 2.132 177.687 175.800 -0.407 0.000 1.104 230 F CA 2.244 60.006 58.000 -0.397 0.000 1.232 230 F CB -0.643 38.243 39.000 -0.190 0.000 0.987 230 F HN 0.189 nan 8.300 nan 0.000 0.475 231 S N -0.599 114.771 115.700 -0.550 0.000 2.387 231 S HA -0.168 4.302 4.470 -0.000 0.000 0.226 231 S C 1.786 176.114 174.600 -0.454 0.000 1.026 231 S CA 1.144 58.911 58.200 -0.721 0.000 0.972 231 S CB -0.750 61.660 63.200 -1.317 0.000 0.814 231 S HN 0.599 nan 8.310 nan 0.000 0.477 232 E N 1.518 121.497 120.200 -0.368 0.000 2.051 232 E HA -0.041 4.309 4.350 -0.000 0.000 0.192 232 E C 2.044 178.523 176.600 -0.202 0.000 0.991 232 E CA 1.429 57.688 56.400 -0.235 0.000 0.799 232 E CB -0.436 29.155 29.700 -0.181 0.000 0.748 232 E HN 0.487 nan 8.360 nan 0.000 0.449 233 L N 0.447 121.522 121.223 -0.246 0.000 2.083 233 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 233 L C 2.531 179.302 176.870 -0.166 0.000 1.083 233 L CA 0.911 55.642 54.840 -0.181 0.000 0.752 233 L CB -0.441 41.476 42.059 -0.237 0.000 0.899 233 L HN 0.160 nan 8.230 nan 0.000 0.433 234 A N -0.343 122.298 122.820 -0.299 0.000 1.877 234 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 234 A C 2.376 179.875 177.584 -0.141 0.000 1.186 234 A CA 2.406 54.295 52.037 -0.248 0.000 0.620 234 A CB -1.010 17.768 19.000 -0.370 0.000 0.822 234 A HN 0.365 nan 8.150 nan 0.000 0.443 235 T N 0.170 114.639 114.554 -0.142 0.000 2.665 235 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 235 T C 1.923 176.589 174.700 -0.055 0.000 1.035 235 T CA 1.946 63.995 62.100 -0.085 0.000 1.151 235 T CB -0.280 68.535 68.868 -0.087 0.000 0.862 235 T HN 0.569 nan 8.240 nan 0.000 0.438 236 K N 0.071 120.437 120.400 -0.056 0.000 2.063 236 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 236 K C 2.665 179.262 176.600 -0.004 0.000 1.048 236 K CA 1.244 57.517 56.287 -0.024 0.000 0.928 236 K CB -0.538 31.950 32.500 -0.019 0.000 0.713 236 K HN 0.331 nan 8.250 nan 0.000 0.442 237 C N 1.066 120.364 119.300 -0.004 0.000 2.435 237 C HA -0.012 4.448 4.460 -0.000 0.000 0.279 237 C C 2.449 177.435 174.990 -0.007 0.000 1.321 237 C CA 0.205 59.233 59.018 0.016 0.000 1.752 237 C CB -0.855 26.906 27.740 0.036 0.000 1.959 237 C HN 0.363 nan 8.230 nan 0.000 0.500 238 I N 0.653 121.210 120.570 -0.021 0.000 2.163 238 I HA -0.218 3.952 4.170 -0.000 0.000 0.243 238 I C 2.281 178.398 176.117 0.001 0.000 1.085 238 I CA 1.830 63.121 61.300 -0.014 0.000 1.347 238 I CB -0.377 37.612 38.000 -0.018 0.000 1.044 238 I HN 0.301 nan 8.210 nan 0.000 0.408 239 I N 0.388 120.959 120.570 0.002 0.000 2.286 239 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 239 I C 2.461 178.591 176.117 0.022 0.000 1.115 239 I CA 1.152 62.459 61.300 0.011 0.000 1.392 239 I CB -0.379 37.625 38.000 0.007 0.000 1.065 239 I HN 0.151 nan 8.210 nan 0.000 0.418 240 K N 0.732 121.147 120.400 0.025 0.000 2.097 240 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 240 K C 2.031 178.664 176.600 0.055 0.000 1.050 240 K CA 1.407 57.719 56.287 0.041 0.000 0.938 240 K CB -0.354 32.174 32.500 0.048 0.000 0.718 240 K HN 0.375 nan 8.250 nan 0.000 0.442 241 I N 0.701 121.289 120.570 0.030 0.000 2.315 241 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 241 I C 2.223 178.379 176.117 0.065 0.000 1.117 241 I CA 0.689 62.020 61.300 0.052 0.000 1.404 241 I CB -0.279 37.720 38.000 -0.002 0.000 1.071 241 I HN -0.179 nan 8.210 nan 0.000 0.419 242 V N 0.765 120.693 119.914 0.023 0.000 2.332 242 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 242 V C 2.487 178.571 176.094 -0.018 0.000 1.055 242 V CA 2.235 64.533 62.300 -0.004 0.000 1.038 242 V CB -0.697 31.141 31.823 0.024 0.000 0.651 242 V HN 0.502 nan 8.190 nan 0.000 0.450 243 E N -0.287 119.929 120.200 0.026 0.000 2.077 243 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 243 E C 2.107 178.726 176.600 0.032 0.000 0.989 243 E CA 1.679 58.097 56.400 0.030 0.000 0.800 243 E CB -0.242 29.488 29.700 0.050 0.000 0.746 243 E HN 0.609 nan 8.360 nan 0.000 0.452 244 F N 1.034 120.936 119.950 -0.080 0.000 2.095 244 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 244 F C 2.145 177.839 175.800 -0.177 0.000 1.104 244 F CA 1.768 59.715 58.000 -0.089 0.000 1.232 244 F CB -0.372 38.587 39.000 -0.068 0.000 0.987 244 F HN 0.106 nan 8.300 nan 0.000 0.475 245 A N 0.507 123.097 122.820 -0.383 0.000 1.908 245 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 245 A C 2.171 179.271 177.584 -0.807 0.000 1.181 245 A CA 1.980 53.495 52.037 -0.870 0.000 0.627 245 A CB -0.763 17.599 19.000 -1.064 0.000 0.818 245 A HN 0.496 nan 8.150 nan 0.000 0.445 246 K N -0.775 119.399 120.400 -0.377 0.000 2.439 246 K HA -0.018 4.302 4.320 -0.000 0.000 0.197 246 K C 1.707 178.264 176.600 -0.072 0.000 1.041 246 K CA 0.681 56.927 56.287 -0.068 0.000 0.970 246 K CB -0.056 32.463 32.500 0.033 0.000 0.773 246 K HN 0.420 nan 8.250 nan 0.000 0.479 247 R N 0.492 120.888 120.500 -0.173 0.000 2.297 247 R HA 0.152 4.492 4.340 -0.000 0.000 0.197 247 R C 0.276 176.464 176.300 -0.186 0.000 0.943 247 R CA -0.012 56.005 56.100 -0.139 0.000 1.038 247 R CB 0.101 30.334 30.300 -0.112 0.000 0.957 247 R HN 0.055 nan 8.270 nan 0.000 0.484 248 L N 2.916 123.970 121.223 -0.282 0.000 2.360 248 L HA 0.218 4.558 4.340 -0.000 0.000 0.276 248 L C -2.117 174.720 176.870 -0.056 0.000 1.121 248 L CA -2.102 52.600 54.840 -0.230 0.000 0.845 248 L CB 0.435 42.296 42.059 -0.330 0.000 1.143 248 L HN -0.300 nan 8.230 nan 0.000 0.452 249 P HA 0.005 nan 4.420 nan 0.000 0.261 249 P C 0.835 178.152 177.300 0.029 0.000 1.183 249 P CA 0.814 63.914 63.100 -0.001 0.000 0.761 249 P CB 0.732 32.428 31.700 -0.007 0.000 0.785 250 G N 2.745 111.567 108.800 0.037 0.000 2.225 250 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.254 250 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.254 250 G C 0.855 175.783 174.900 0.047 0.000 0.988 250 G CA 0.220 45.339 45.100 0.031 0.000 0.625 250 G HN 0.502 nan 8.290 nan 0.000 0.527 251 F N 2.731 122.649 119.950 -0.054 0.000 2.134 251 F HA -0.042 4.485 4.527 -0.000 0.000 0.299 251 F C 2.849 178.627 175.800 -0.038 0.000 1.097 251 F CA 2.942 60.911 58.000 -0.052 0.000 1.264 251 F CB -0.287 38.666 39.000 -0.078 0.000 1.001 251 F HN 0.322 nan 8.300 nan 0.000 0.479 252 T N -2.761 111.838 114.554 0.075 0.000 3.118 252 T HA 0.086 4.435 4.350 -0.000 0.000 0.260 252 T C 2.000 176.659 174.700 -0.068 0.000 1.139 252 T CA 0.663 62.759 62.100 -0.007 0.000 1.085 252 T CB -0.780 68.127 68.868 0.065 0.000 0.934 252 T HN 0.299 nan 8.240 nan 0.000 0.518 253 G N 0.961 109.718 108.800 -0.071 0.000 2.880 253 G HA2 0.326 4.285 3.960 -0.000 0.000 0.209 253 G HA3 0.326 4.285 3.960 -0.000 0.000 0.209 253 G C 0.476 175.310 174.900 -0.110 0.000 1.157 253 G CA -0.405 44.652 45.100 -0.071 0.000 0.779 253 G HN 0.485 nan 8.290 nan 0.000 0.539 254 L N 1.725 122.833 121.223 -0.191 0.000 2.464 254 L HA 0.247 4.587 4.340 -0.000 0.000 0.264 254 L C 1.317 178.077 176.870 -0.184 0.000 1.199 254 L CA -0.583 54.129 54.840 -0.213 0.000 0.818 254 L CB 0.752 42.603 42.059 -0.348 0.000 1.102 254 L HN 0.188 nan 8.230 nan 0.000 0.473 255 S N 0.836 116.453 115.700 -0.139 0.000 2.566 255 S HA 0.072 4.541 4.470 -0.000 0.000 0.280 255 S C 1.085 175.609 174.600 -0.126 0.000 1.343 255 S CA -0.445 57.691 58.200 -0.106 0.000 1.036 255 S CB 0.474 63.629 63.200 -0.076 0.000 0.866 255 S HN 0.500 nan 8.310 nan 0.000 0.526 256 I N 1.999 122.517 120.570 -0.086 0.000 2.286 256 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 256 I C 2.791 178.873 176.117 -0.058 0.000 1.115 256 I CA 1.522 62.781 61.300 -0.069 0.000 1.392 256 I CB -0.877 37.102 38.000 -0.034 0.000 1.065 256 I HN 0.886 nan 8.210 nan 0.000 0.418 257 A N 0.580 123.370 122.820 -0.050 0.000 1.877 257 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 257 A C 1.965 179.522 177.584 -0.046 0.000 1.186 257 A CA 2.216 54.232 52.037 -0.036 0.000 0.620 257 A CB -0.628 18.354 19.000 -0.030 0.000 0.822 257 A HN 0.324 nan 8.150 nan 0.000 0.443 258 D N -0.479 119.875 120.400 -0.077 0.000 2.144 258 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 258 D C 2.239 178.466 176.300 -0.123 0.000 0.984 258 D CA 1.397 55.342 54.000 -0.091 0.000 0.834 258 D CB -0.427 40.305 40.800 -0.113 0.000 0.955 258 D HN 0.636 nan 8.370 nan 0.000 0.465 259 Q N 0.037 119.707 119.800 -0.218 0.000 2.077 259 Q HA -0.142 4.198 4.340 -0.000 0.000 0.206 259 Q C 2.423 178.472 176.000 0.082 0.000 0.989 259 Q CA 1.037 56.699 55.803 -0.235 0.000 0.853 259 Q CB -0.137 28.439 28.738 -0.269 0.000 0.907 259 Q HN 0.360 nan 8.270 nan 0.000 0.418 260 I N 0.202 120.797 120.570 0.041 0.000 2.252 260 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 260 I C 2.238 178.388 176.117 0.056 0.000 1.102 260 I CA 1.170 62.507 61.300 0.063 0.000 1.385 260 I CB -0.399 37.621 38.000 0.034 0.000 1.064 260 I HN 0.221 nan 8.210 nan 0.000 0.414 261 T N 1.415 115.988 114.554 0.031 0.000 2.720 261 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 261 T C 1.951 176.682 174.700 0.052 0.000 1.037 261 T CA 1.322 63.440 62.100 0.029 0.000 1.144 261 T CB -0.315 68.559 68.868 0.010 0.000 0.864 261 T HN 0.237 nan 8.240 nan 0.000 0.444 262 L N 0.192 121.462 121.223 0.078 0.000 2.046 262 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 262 L C 2.492 179.438 176.870 0.128 0.000 1.077 262 L CA 1.089 56.000 54.840 0.118 0.000 0.747 262 L CB -0.594 41.586 42.059 0.201 0.000 0.896 262 L HN 0.245 nan 8.230 nan 0.000 0.432 263 L N -0.313 121.004 121.223 0.156 0.000 2.046 263 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 263 L C 2.634 179.543 176.870 0.065 0.000 1.077 263 L CA 1.441 56.348 54.840 0.111 0.000 0.747 263 L CB -0.433 41.702 42.059 0.125 0.000 0.896 263 L HN 0.174 nan 8.230 nan 0.000 0.432 264 K N -0.135 120.299 120.400 0.057 0.000 2.097 264 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 264 K C 2.131 178.748 176.600 0.029 0.000 1.049 264 K CA 1.387 57.697 56.287 0.037 0.000 0.933 264 K CB -0.244 32.274 32.500 0.031 0.000 0.717 264 K HN 0.310 nan 8.250 nan 0.000 0.442 265 A N 0.620 123.461 122.820 0.034 0.000 2.016 265 A HA 0.081 4.401 4.320 -0.000 0.000 0.217 265 A C 2.031 179.627 177.584 0.020 0.000 1.162 265 A CA 1.470 53.521 52.037 0.025 0.000 0.662 265 A CB -0.100 18.916 19.000 0.027 0.000 0.812 265 A HN 0.296 nan 8.150 nan 0.000 0.450 266 A N -2.375 120.462 122.820 0.028 0.000 2.324 266 A HA 0.235 4.555 4.320 -0.000 0.000 0.220 266 A C 1.808 179.395 177.584 0.005 0.000 1.209 266 A CA 0.692 52.740 52.037 0.018 0.000 0.918 266 A CB -0.749 18.271 19.000 0.033 0.000 0.959 266 A HN 0.439 nan 8.150 nan 0.000 0.507 267 C N -0.889 118.417 119.300 0.010 0.000 2.425 267 C HA -0.084 4.376 4.460 -0.000 0.000 0.277 267 C C 2.445 177.425 174.990 -0.017 0.000 1.280 267 C CA 1.438 60.454 59.018 -0.003 0.000 1.744 267 C CB -1.072 26.670 27.740 0.003 0.000 1.989 267 C HN 0.653 nan 8.230 nan 0.000 0.491 268 L N 1.162 122.378 121.223 -0.012 0.000 2.093 268 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 268 L C 2.032 178.884 176.870 -0.030 0.000 1.085 268 L CA 2.003 56.834 54.840 -0.015 0.000 0.755 268 L CB -0.966 41.089 42.059 -0.008 0.000 0.904 268 L HN 0.312 nan 8.230 nan 0.000 0.435 269 D N -0.167 120.210 120.400 -0.038 0.000 2.116 269 D HA -0.236 4.404 4.640 -0.000 0.000 0.193 269 D C 2.297 178.557 176.300 -0.067 0.000 0.998 269 D CA 2.096 56.060 54.000 -0.061 0.000 0.836 269 D CB -0.175 40.596 40.800 -0.048 0.000 0.951 269 D HN 0.432 nan 8.370 nan 0.000 0.449 270 I N 0.450 120.982 120.570 -0.063 0.000 2.353 270 I HA -0.187 3.982 4.170 -0.000 0.000 0.248 270 I C 2.496 178.533 176.117 -0.133 0.000 1.119 270 I CA 0.373 61.612 61.300 -0.101 0.000 1.417 270 I CB -0.143 37.801 38.000 -0.093 0.000 1.078 270 I HN -0.050 nan 8.210 nan 0.000 0.421 271 L N -0.009 121.160 121.223 -0.090 0.000 1.990 271 L HA -0.281 4.058 4.340 -0.000 0.000 0.213 271 L C 2.707 179.556 176.870 -0.035 0.000 1.072 271 L CA 1.790 56.589 54.840 -0.070 0.000 0.755 271 L CB -0.428 41.614 42.059 -0.028 0.000 0.889 271 L HN 0.261 nan 8.230 nan 0.000 0.432 272 M N -1.202 118.391 119.600 -0.011 0.000 2.132 272 M HA -0.221 4.258 4.480 -0.000 0.000 0.263 272 M C 2.299 178.595 176.300 -0.006 0.000 1.065 272 M CA 1.423 56.735 55.300 0.020 0.000 1.122 272 M CB -0.401 32.186 32.600 -0.021 0.000 1.365 272 M HN 0.223 nan 8.290 nan 0.000 0.411 273 L N 0.640 121.842 121.223 -0.034 0.000 2.012 273 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 273 L C 2.412 179.259 176.870 -0.039 0.000 1.073 273 L CA 1.942 56.799 54.840 0.029 0.000 0.748 273 L CB -0.567 41.486 42.059 -0.009 0.000 0.891 273 L HN 0.150 nan 8.230 nan 0.000 0.431 274 R N -0.908 119.484 120.500 -0.180 0.000 2.080 274 R HA -0.186 4.154 4.340 -0.000 0.000 0.236 274 R C 2.231 178.526 176.300 -0.009 0.000 1.137 274 R CA 1.845 57.735 56.100 -0.349 0.000 0.943 274 R CB -0.653 29.192 30.300 -0.758 0.000 0.846 274 R HN 0.358 nan 8.270 nan 0.000 0.431 275 I N 0.427 120.990 120.570 -0.010 0.000 2.315 275 I HA -0.248 3.921 4.170 -0.000 0.000 0.248 275 I C 1.791 177.872 176.117 -0.060 0.000 1.117 275 I CA 1.195 62.470 61.300 -0.041 0.000 1.404 275 I CB -0.164 37.801 38.000 -0.059 0.000 1.071 275 I HN 0.213 nan 8.210 nan 0.000 0.419 276 C N -0.233 119.054 119.300 -0.022 0.000 2.432 276 C HA -0.080 4.380 4.460 -0.000 0.000 0.282 276 C C 2.567 177.567 174.990 0.017 0.000 1.388 276 C CA 1.307 60.303 59.018 -0.035 0.000 1.777 276 C CB -1.548 26.252 27.740 0.098 0.000 1.882 276 C HN 0.493 nan 8.230 nan 0.000 0.520 277 T N 0.186 114.778 114.554 0.063 0.000 3.035 277 T HA -0.047 4.303 4.350 -0.000 0.000 0.268 277 T C 1.598 176.357 174.700 0.099 0.000 1.109 277 T CA 0.908 63.066 62.100 0.097 0.000 1.119 277 T CB -0.211 68.749 68.868 0.152 0.000 0.900 277 T HN 0.489 nan 8.240 nan 0.000 0.503 278 R N 0.718 121.260 120.500 0.070 0.000 2.515 278 R HA 0.184 4.524 4.340 -0.000 0.000 0.294 278 R C -0.534 175.759 176.300 -0.013 0.000 1.021 278 R CA -0.282 55.819 56.100 0.001 0.000 1.081 278 R CB -0.198 30.071 30.300 -0.052 0.000 1.263 278 R HN 0.385 nan 8.270 nan 0.000 0.557 279 Y N 1.222 121.441 120.300 -0.136 0.000 2.359 279 Y HA 0.113 4.663 4.550 -0.000 0.000 0.334 279 Y C -0.254 175.593 175.900 -0.087 0.000 1.058 279 Y CA -0.168 57.835 58.100 -0.161 0.000 1.244 279 Y CB 1.062 39.395 38.460 -0.211 0.000 1.187 279 Y HN -0.169 nan 8.280 nan 0.000 0.510 280 T N 10.154 124.375 114.554 -0.554 0.000 2.853 280 T HA 0.196 4.546 4.350 -0.000 0.000 0.317 280 T C -1.896 172.344 174.700 -0.766 0.000 1.059 280 T CA -1.266 60.542 62.100 -0.488 0.000 0.954 280 T CB 1.082 69.813 68.868 -0.229 0.000 0.994 280 T HN 0.530 nan 8.240 nan 0.000 0.479 281 P HA -0.063 nan 4.420 nan 0.000 0.218 281 P C 0.983 178.149 177.300 -0.224 0.000 1.149 281 P CA 0.999 63.747 63.100 -0.586 0.000 0.817 281 P CB 0.450 32.012 31.700 -0.229 0.000 0.785 282 E N -0.270 119.826 120.200 -0.172 0.000 2.204 282 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 282 E C 1.894 178.460 176.600 -0.058 0.000 0.989 282 E CA 1.013 57.364 56.400 -0.082 0.000 0.824 282 E CB -0.422 29.237 29.700 -0.068 0.000 0.756 282 E HN 0.339 nan 8.360 nan 0.000 0.477 283 Q N -0.068 119.686 119.800 -0.077 0.000 2.217 283 Q HA 0.057 4.396 4.340 -0.000 0.000 0.217 283 Q C -0.312 175.701 176.000 0.021 0.000 0.844 283 Q CA 0.186 55.974 55.803 -0.026 0.000 0.957 283 Q CB 0.742 29.464 28.738 -0.027 0.000 1.127 283 Q HN 0.134 nan 8.270 nan 0.000 0.503 284 D N 2.054 122.466 120.400 0.019 0.000 2.697 284 D HA -0.132 4.508 4.640 -0.000 0.000 0.238 284 D C -0.743 175.784 176.300 0.379 0.000 1.152 284 D CA 1.324 55.478 54.000 0.257 0.000 0.666 284 D CB -0.703 40.234 40.800 0.228 0.000 1.037 284 D HN 0.400 nan 8.370 nan 0.000 0.423 285 T N -2.406 112.282 114.554 0.224 0.000 2.930 285 T HA 0.793 5.143 4.350 -0.000 0.000 0.290 285 T C 0.323 175.127 174.700 0.172 0.000 1.052 285 T CA -1.102 61.133 62.100 0.224 0.000 1.017 285 T CB 1.777 70.697 68.868 0.086 0.000 1.137 285 T HN 0.112 nan 8.240 nan 0.000 0.511 286 M N 1.324 120.995 119.600 0.119 0.000 2.465 286 M HA 0.484 4.964 4.480 -0.000 0.000 0.316 286 M C -0.851 175.378 176.300 -0.118 0.000 1.121 286 M CA -0.659 54.606 55.300 -0.058 0.000 0.934 286 M CB 2.804 35.290 32.600 -0.190 0.000 1.692 286 M HN 0.674 nan 8.290 nan 0.000 0.444 287 T N 2.259 116.691 114.554 -0.203 0.000 2.792 287 T HA 0.623 4.973 4.350 -0.000 0.000 0.280 287 T C -0.686 173.845 174.700 -0.281 0.000 0.990 287 T CA -0.373 61.636 62.100 -0.151 0.000 0.960 287 T CB 0.626 69.440 68.868 -0.089 0.000 0.939 287 T HN 0.247 nan 8.240 nan 0.000 0.439 288 F N 0.675 120.618 119.950 -0.011 0.000 2.362 288 F HA 0.321 4.848 4.527 -0.000 0.000 0.311 288 F C 1.988 177.762 175.800 -0.044 0.000 1.161 288 F CA -0.670 57.330 58.000 0.001 0.000 1.085 288 F CB 0.568 39.575 39.000 0.012 0.000 1.311 288 F HN 0.446 nan 8.300 nan 0.000 0.524 289 S N -0.303 115.492 115.700 0.158 0.000 2.561 289 S HA -0.107 4.363 4.470 -0.000 0.000 0.225 289 S C 1.198 175.824 174.600 0.043 0.000 0.977 289 S CA 0.778 58.984 58.200 0.009 0.000 0.926 289 S CB -0.458 62.742 63.200 0.000 0.000 0.769 289 S HN 0.684 nan 8.310 nan 0.000 0.533 290 D N 0.187 120.659 120.400 0.119 0.000 2.339 290 D HA 0.175 4.815 4.640 -0.000 0.000 0.217 290 D C 1.277 177.721 176.300 0.240 0.000 1.050 290 D CA 0.747 54.840 54.000 0.154 0.000 0.856 290 D CB -0.309 40.600 40.800 0.183 0.000 0.922 290 D HN 0.352 nan 8.370 nan 0.000 0.518 291 G N 0.403 109.296 108.800 0.155 0.000 2.195 291 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.246 291 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.246 291 G C 0.046 174.881 174.900 -0.109 0.000 0.984 291 G CA 0.083 45.251 45.100 0.113 0.000 0.633 291 G HN 0.472 nan 8.290 nan 0.000 0.525 292 L N 2.646 123.725 121.223 -0.240 0.000 2.559 292 L HA 0.559 4.899 4.340 -0.000 0.000 0.274 292 L C 0.155 176.966 176.870 -0.098 0.000 1.205 292 L CA 1.089 55.558 54.840 -0.617 0.000 0.907 292 L CB 0.616 42.497 42.059 -0.297 0.000 1.153 292 L HN 0.133 nan 8.230 nan 0.000 0.490 293 T N 7.112 121.561 114.554 -0.175 0.000 2.833 293 T HA 0.495 4.845 4.350 -0.000 0.000 0.297 293 T C -0.295 174.444 174.700 0.066 0.000 1.015 293 T CA -0.366 61.735 62.100 0.002 0.000 0.963 293 T CB 0.448 69.294 68.868 -0.036 0.000 0.955 293 T HN 0.430 nan 8.240 nan 0.000 0.449 294 L N 4.179 125.515 121.223 0.188 0.000 2.317 294 L HA 0.520 4.860 4.340 -0.000 0.000 0.281 294 L C 0.679 177.674 176.870 0.208 0.000 1.024 294 L CA -1.227 53.738 54.840 0.209 0.000 0.810 294 L CB 1.338 43.598 42.059 0.335 0.000 1.240 294 L HN 0.629 nan 8.230 nan 0.000 0.427 295 N N 2.153 120.946 118.700 0.156 0.000 2.327 295 N HA 0.074 4.814 4.740 -0.000 0.000 0.257 295 N C 0.746 176.351 175.510 0.158 0.000 1.281 295 N CA -0.362 52.779 53.050 0.152 0.000 0.942 295 N CB 0.501 39.036 38.487 0.080 0.000 1.199 295 N HN 0.521 nan 8.380 nan 0.000 0.532 296 R N -1.096 119.420 120.500 0.027 0.000 2.081 296 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 296 R C 1.240 177.444 176.300 -0.159 0.000 1.131 296 R CA 1.745 57.660 56.100 -0.308 0.000 0.960 296 R CB -0.635 29.250 30.300 -0.691 0.000 0.856 296 R HN 0.737 nan 8.270 nan 0.000 0.436 297 T N 0.995 115.499 114.554 -0.083 0.000 2.746 297 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 297 T C 1.720 176.448 174.700 0.045 0.000 1.039 297 T CA 1.518 63.590 62.100 -0.047 0.000 1.142 297 T CB -0.087 68.748 68.868 -0.056 0.000 0.866 297 T HN 0.432 nan 8.240 nan 0.000 0.444 298 Q N -0.059 119.782 119.800 0.069 0.000 2.119 298 Q HA 0.021 4.361 4.340 -0.000 0.000 0.201 298 Q C 2.426 178.517 176.000 0.151 0.000 0.972 298 Q CA 0.933 56.797 55.803 0.102 0.000 0.847 298 Q CB -0.163 28.639 28.738 0.106 0.000 0.903 298 Q HN 0.398 nan 8.270 nan 0.000 0.433 299 M N -0.002 119.723 119.600 0.210 0.000 2.117 299 M HA -0.197 4.283 4.480 -0.000 0.000 0.262 299 M C 2.160 178.606 176.300 0.245 0.000 1.065 299 M CA 1.566 57.037 55.300 0.285 0.000 1.114 299 M CB -1.261 31.566 32.600 0.377 0.000 1.361 299 M HN 0.359 nan 8.290 nan 0.000 0.408 300 H N 1.013 120.129 119.070 0.077 0.000 2.290 300 H HA -0.140 4.416 4.556 -0.000 0.000 0.298 300 H C 1.366 176.709 175.328 0.025 0.000 1.087 300 H CA 1.890 57.973 56.048 0.058 0.000 1.291 300 H CB -0.040 29.712 29.762 -0.016 0.000 1.369 300 H HN 0.319 nan 8.280 nan 0.000 0.492 301 N N 0.620 119.432 118.700 0.188 0.000 2.459 301 N HA -0.039 4.701 4.740 -0.000 0.000 0.181 301 N C 1.751 177.264 175.510 0.005 0.000 1.046 301 N CA 0.910 54.020 53.050 0.101 0.000 0.904 301 N CB -0.302 38.235 38.487 0.083 0.000 0.964 301 N HN 0.426 nan 8.380 nan 0.000 0.444 302 A N -0.579 122.220 122.820 -0.034 0.000 2.123 302 A HA 0.414 4.734 4.320 -0.000 0.000 0.214 302 A C 1.603 179.042 177.584 -0.243 0.000 1.152 302 A CA 1.271 53.238 52.037 -0.118 0.000 0.728 302 A CB 0.043 18.900 19.000 -0.238 0.000 0.814 302 A HN 0.336 nan 8.150 nan 0.000 0.464 303 G N -2.768 105.862 108.800 -0.283 0.000 3.246 303 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.218 303 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.218 303 G C 0.665 175.374 174.900 -0.317 0.000 0.978 303 G CA 0.192 45.115 45.100 -0.295 0.000 0.825 303 G HN 0.210 nan 8.290 nan 0.000 0.546 304 F N 1.878 121.671 119.950 -0.261 0.000 2.216 304 F HA 0.265 4.792 4.527 -0.000 0.000 0.300 304 F C 2.448 178.117 175.800 -0.218 0.000 1.085 304 F CA 2.379 60.298 58.000 -0.135 0.000 1.326 304 F CB -0.152 38.839 39.000 -0.015 0.000 1.027 304 F HN 0.601 nan 8.300 nan 0.000 0.497 305 G N 0.746 109.339 108.800 -0.345 0.000 2.611 305 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.301 305 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.301 305 G C -1.644 173.144 174.900 -0.187 0.000 1.233 305 G CA 0.187 44.934 45.100 -0.588 0.000 0.993 305 G HN 0.183 nan 8.290 nan 0.000 0.553 306 P HA 0.099 nan 4.420 nan 0.000 0.231 306 P C 1.700 179.054 177.300 0.089 0.000 1.158 306 P CA 0.907 64.050 63.100 0.071 0.000 0.763 306 P CB -0.015 31.711 31.700 0.043 0.000 0.805 307 L N -1.438 119.853 121.223 0.113 0.000 2.567 307 L HA 0.120 4.460 4.340 -0.000 0.000 0.225 307 L C 1.758 178.749 176.870 0.202 0.000 1.119 307 L CA 1.405 56.344 54.840 0.166 0.000 0.871 307 L CB -1.312 40.872 42.059 0.208 0.000 1.036 307 L HN -0.154 nan 8.230 nan 0.000 0.459 308 T N -0.249 114.420 114.554 0.192 0.000 2.635 308 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 308 T C 1.368 176.120 174.700 0.087 0.000 1.040 308 T CA 2.015 64.189 62.100 0.123 0.000 1.156 308 T CB -0.247 68.695 68.868 0.124 0.000 0.863 308 T HN 0.417 nan 8.240 nan 0.000 0.430 309 D N 0.664 121.095 120.400 0.053 0.000 2.178 309 D HA -0.009 4.631 4.640 -0.000 0.000 0.202 309 D C 2.077 178.429 176.300 0.086 0.000 0.974 309 D CA 0.496 54.514 54.000 0.030 0.000 0.841 309 D CB -0.255 40.545 40.800 -0.000 0.000 0.953 309 D HN 0.167 nan 8.370 nan 0.000 0.478 310 L N 0.905 122.180 121.223 0.086 0.000 2.093 310 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 310 L C 2.270 179.204 176.870 0.106 0.000 1.085 310 L CA 1.133 56.026 54.840 0.088 0.000 0.755 310 L CB -0.308 41.797 42.059 0.077 0.000 0.904 310 L HN -0.167 nan 8.230 nan 0.000 0.435 311 V N -1.040 118.933 119.914 0.098 0.000 2.358 311 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 311 V C 2.293 178.388 176.094 0.003 0.000 1.047 311 V CA 1.756 64.081 62.300 0.042 0.000 1.035 311 V CB -0.729 31.044 31.823 -0.083 0.000 0.658 311 V HN 0.300 nan 8.190 nan 0.000 0.452 312 F N 0.850 120.685 119.950 -0.190 0.000 2.171 312 F HA -0.137 4.390 4.527 -0.000 0.000 0.300 312 F C 2.391 178.037 175.800 -0.256 0.000 1.090 312 F CA 1.337 59.157 58.000 -0.301 0.000 1.293 312 F CB -0.857 37.992 39.000 -0.252 0.000 1.013 312 F HN 0.098 nan 8.300 nan 0.000 0.486 313 A N -0.654 122.201 122.820 0.058 0.000 1.930 313 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 313 A C 2.094 179.679 177.584 0.002 0.000 1.175 313 A CA 1.227 53.278 52.037 0.022 0.000 0.627 313 A CB -1.343 17.689 19.000 0.053 0.000 0.815 313 A HN 0.397 nan 8.150 nan 0.000 0.443 314 F N 1.158 121.055 119.950 -0.088 0.000 2.095 314 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 314 F C 2.488 178.204 175.800 -0.140 0.000 1.104 314 F CA 1.374 59.320 58.000 -0.090 0.000 1.232 314 F CB -0.423 38.533 39.000 -0.072 0.000 0.987 314 F HN 0.247 nan 8.300 nan 0.000 0.475 315 A N 0.382 123.077 122.820 -0.208 0.000 1.908 315 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 315 A C 2.485 179.868 177.584 -0.335 0.000 1.181 315 A CA 1.752 53.565 52.037 -0.374 0.000 0.627 315 A CB -1.854 16.757 19.000 -0.647 0.000 0.818 315 A HN 0.532 nan 8.150 nan 0.000 0.445 316 G N -1.531 107.078 108.800 -0.318 0.000 2.422 316 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 316 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 316 G C 1.436 176.280 174.900 -0.093 0.000 1.146 316 G CA 0.911 45.953 45.100 -0.096 0.000 0.769 316 G HN 0.439 nan 8.290 nan 0.000 0.547 317 Q N -0.164 119.532 119.800 -0.172 0.000 2.444 317 Q HA 0.251 4.591 4.340 -0.000 0.000 0.206 317 Q C 2.484 178.337 176.000 -0.245 0.000 0.948 317 Q CA 0.131 55.833 55.803 -0.168 0.000 0.946 317 Q CB 0.141 28.798 28.738 -0.134 0.000 1.027 317 Q HN 0.505 nan 8.270 nan 0.000 0.513 318 L N -0.597 120.423 121.223 -0.338 0.000 2.179 318 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 318 L C 2.060 178.855 176.870 -0.126 0.000 1.096 318 L CA 0.445 55.114 54.840 -0.286 0.000 0.779 318 L CB -0.368 41.508 42.059 -0.305 0.000 0.922 318 L HN 0.194 nan 8.230 nan 0.000 0.443 319 L N 0.230 121.410 121.223 -0.072 0.000 2.013 319 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 319 L C -0.217 176.642 176.870 -0.017 0.000 1.073 319 L CA 1.612 56.443 54.840 -0.015 0.000 0.753 319 L CB -1.915 40.162 42.059 0.030 0.000 0.890 319 L HN 0.239 nan 8.230 nan 0.000 0.432 320 P HA -0.137 nan 4.420 nan 0.000 0.225 320 P C 1.549 178.844 177.300 -0.008 0.000 1.148 320 P CA 0.927 64.019 63.100 -0.012 0.000 0.779 320 P CB 0.082 31.774 31.700 -0.013 0.000 0.780 321 L N -0.492 120.720 121.223 -0.019 0.000 2.313 321 L HA -0.012 4.328 4.340 -0.000 0.000 0.214 321 L C 0.803 177.680 176.870 0.011 0.000 1.119 321 L CA 0.992 55.831 54.840 -0.003 0.000 0.809 321 L CB -1.391 40.658 42.059 -0.016 0.000 0.933 321 L HN 0.041 nan 8.230 nan 0.000 0.449 322 E N -0.469 119.735 120.200 0.006 0.000 2.269 322 E HA -0.274 4.076 4.350 -0.000 0.000 0.223 322 E C 0.160 176.780 176.600 0.033 0.000 1.244 322 E CA 0.095 56.506 56.400 0.017 0.000 0.713 322 E CB -1.475 28.235 29.700 0.016 0.000 1.178 322 E HN 0.449 nan 8.360 nan 0.000 0.370 323 M N 1.317 120.936 119.600 0.031 0.000 2.248 323 M HA 0.030 4.510 4.480 -0.000 0.000 0.337 323 M C 0.869 177.206 176.300 0.061 0.000 1.121 323 M CA 0.336 55.666 55.300 0.051 0.000 1.155 323 M CB 0.291 32.908 32.600 0.029 0.000 1.514 323 M HN 0.117 nan 8.290 nan 0.000 0.452 324 D N 0.730 121.185 120.400 0.091 0.000 2.529 324 D HA 0.167 4.807 4.640 -0.000 0.000 0.273 324 D C 0.022 176.358 176.300 0.061 0.000 1.197 324 D CA -0.508 53.548 54.000 0.095 0.000 1.070 324 D CB 0.422 41.309 40.800 0.144 0.000 1.134 324 D HN 0.426 nan 8.370 nan 0.000 0.590 325 D N -0.728 119.719 120.400 0.079 0.000 2.144 325 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 325 D C 1.801 178.077 176.300 -0.039 0.000 0.978 325 D CA 1.438 55.497 54.000 0.098 0.000 0.833 325 D CB -0.429 40.482 40.800 0.184 0.000 0.961 325 D HN 0.464 nan 8.370 nan 0.000 0.470 326 T N 0.905 115.412 114.554 -0.079 0.000 2.746 326 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 326 T C 1.777 176.296 174.700 -0.300 0.000 1.039 326 T CA 1.181 63.123 62.100 -0.263 0.000 1.142 326 T CB -0.150 68.367 68.868 -0.586 0.000 0.866 326 T HN 0.285 nan 8.240 nan 0.000 0.444 327 E N 0.485 120.570 120.200 -0.191 0.000 2.077 327 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 327 E C 2.472 179.000 176.600 -0.120 0.000 0.989 327 E CA 1.417 57.770 56.400 -0.079 0.000 0.800 327 E CB -0.231 29.511 29.700 0.069 0.000 0.746 327 E HN 0.367 nan 8.360 nan 0.000 0.452 328 T N 0.174 114.619 114.554 -0.182 0.000 2.746 328 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 328 T C 1.908 176.300 174.700 -0.513 0.000 1.039 328 T CA 1.248 63.176 62.100 -0.288 0.000 1.142 328 T CB -0.582 68.144 68.868 -0.237 0.000 0.866 328 T HN 0.387 nan 8.240 nan 0.000 0.444 329 G N 1.206 109.555 108.800 -0.752 0.000 2.421 329 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.216 329 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.216 329 G C 1.515 176.369 174.900 -0.076 0.000 1.171 329 G CA 0.422 45.180 45.100 -0.571 0.000 0.775 329 G HN 0.427 nan 8.290 nan 0.000 0.543 330 L N -0.453 120.719 121.223 -0.085 0.000 2.046 330 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 330 L C 2.720 179.605 176.870 0.025 0.000 1.077 330 L CA 0.475 55.315 54.840 0.000 0.000 0.747 330 L CB -0.381 41.663 42.059 -0.026 0.000 0.896 330 L HN 0.195 nan 8.230 nan 0.000 0.432 331 L N -0.711 120.504 121.223 -0.014 0.000 2.046 331 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 331 L C 2.639 179.512 176.870 0.006 0.000 1.077 331 L CA 1.713 56.555 54.840 0.003 0.000 0.747 331 L CB -0.428 41.623 42.059 -0.014 0.000 0.896 331 L HN 0.118 nan 8.230 nan 0.000 0.432 332 S N -0.441 115.242 115.700 -0.028 0.000 2.370 332 S HA -0.201 4.269 4.470 -0.000 0.000 0.226 332 S C 2.099 176.784 174.600 0.142 0.000 1.033 332 S CA 1.155 59.357 58.200 0.003 0.000 1.011 332 S CB -0.625 62.490 63.200 -0.141 0.000 0.852 332 S HN 0.647 nan 8.310 nan 0.000 0.457 333 A N 1.332 124.284 122.820 0.221 0.000 1.902 333 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 333 A C 2.074 179.708 177.584 0.084 0.000 1.181 333 A CA 1.230 53.361 52.037 0.157 0.000 0.623 333 A CB -0.700 18.361 19.000 0.101 0.000 0.818 333 A HN 0.493 nan 8.150 nan 0.000 0.443 334 I N -0.907 119.706 120.570 0.072 0.000 2.315 334 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 334 I C 2.668 178.814 176.117 0.049 0.000 1.117 334 I CA 1.102 62.438 61.300 0.059 0.000 1.404 334 I CB -0.405 37.631 38.000 0.060 0.000 1.071 334 I HN 0.573 nan 8.210 nan 0.000 0.419 335 C N 0.780 120.106 119.300 0.043 0.000 2.429 335 C HA -0.158 4.302 4.460 -0.000 0.000 0.277 335 C C 2.750 177.767 174.990 0.045 0.000 1.262 335 C CA 1.002 60.039 59.018 0.032 0.000 1.733 335 C CB -0.829 26.921 27.740 0.018 0.000 2.010 335 C HN 0.527 nan 8.230 nan 0.000 0.483 336 L N 1.051 122.312 121.223 0.063 0.000 2.044 336 L HA 0.299 4.639 4.340 -0.000 0.000 0.205 336 L C 1.041 177.973 176.870 0.103 0.000 1.075 336 L CA 1.765 56.651 54.840 0.078 0.000 0.747 336 L CB -0.494 41.605 42.059 0.067 0.000 0.903 336 L HN 0.313 nan 8.230 nan 0.000 0.435 337 I N 1.601 122.229 120.570 0.097 0.000 2.224 337 I HA 0.135 4.305 4.170 -0.000 0.000 0.293 337 I C -0.773 175.386 176.117 0.070 0.000 1.155 337 I CA -0.542 60.823 61.300 0.109 0.000 1.297 337 I CB -0.508 37.559 38.000 0.112 0.000 1.487 337 I HN 0.304 nan 8.210 nan 0.000 0.564 338 C N 0.944 120.281 119.300 0.062 0.000 2.608 338 C HA 0.614 5.074 4.460 -0.000 0.000 0.325 338 C C 1.292 176.300 174.990 0.031 0.000 1.147 338 C CA -0.752 58.290 59.018 0.040 0.000 1.359 338 C CB 0.741 28.500 27.740 0.032 0.000 1.912 338 C HN 0.783 nan 8.230 nan 0.000 0.466 339 G N 1.290 110.104 108.800 0.022 0.000 2.848 339 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.208 339 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.208 339 G C 1.023 175.929 174.900 0.010 0.000 1.152 339 G CA 1.074 46.182 45.100 0.014 0.000 0.789 339 G HN 0.977 nan 8.290 nan 0.000 0.531 340 D N 0.246 120.652 120.400 0.011 0.000 2.349 340 D HA -0.029 4.611 4.640 -0.000 0.000 0.215 340 D C 0.567 176.871 176.300 0.007 0.000 1.016 340 D CA -0.304 53.701 54.000 0.007 0.000 0.870 340 D CB -0.009 40.795 40.800 0.006 0.000 0.917 340 D HN -0.049 nan 8.370 nan 0.000 0.524 341 R N 1.072 121.578 120.500 0.011 0.000 2.570 341 R HA 0.113 4.453 4.340 -0.000 0.000 0.277 341 R C 0.729 177.033 176.300 0.006 0.000 1.039 341 R CA -0.287 55.820 56.100 0.011 0.000 1.065 341 R CB 0.101 30.411 30.300 0.018 0.000 0.964 341 R HN 0.298 nan 8.270 nan 0.000 0.428 342 M N 3.320 122.923 119.600 0.005 0.000 2.251 342 M HA -0.141 4.339 4.480 -0.000 0.000 0.343 342 M C -0.260 176.041 176.300 0.002 0.000 1.245 342 M CA 1.326 56.628 55.300 0.002 0.000 1.061 342 M CB 0.297 32.898 32.600 0.002 0.000 1.723 342 M HN 0.628 nan 8.290 nan 0.000 0.449 343 D N 1.927 122.326 120.400 -0.001 0.000 3.090 343 D HA -0.183 4.457 4.640 -0.000 0.000 0.215 343 D C -0.562 175.734 176.300 -0.007 0.000 1.140 343 D CA 0.627 54.624 54.000 -0.003 0.000 0.937 343 D CB -1.634 39.165 40.800 -0.002 0.000 1.108 343 D HN 0.558 nan 8.370 nan 0.000 0.420 344 L N 0.773 121.991 121.223 -0.007 0.000 2.456 344 L HA 0.033 4.373 4.340 -0.000 0.000 0.272 344 L C 2.016 178.876 176.870 -0.017 0.000 1.189 344 L CA 0.366 55.198 54.840 -0.014 0.000 0.846 344 L CB 0.436 42.488 42.059 -0.012 0.000 1.111 344 L HN -0.048 nan 8.230 nan 0.000 0.475 345 E N 1.244 121.430 120.200 -0.024 0.000 2.112 345 E HA -0.063 4.286 4.350 -0.000 0.000 0.190 345 E C -0.099 176.487 176.600 -0.024 0.000 0.979 345 E CA 0.890 57.276 56.400 -0.024 0.000 0.814 345 E CB 0.268 29.951 29.700 -0.029 0.000 0.762 345 E HN 0.578 nan 8.360 nan 0.000 0.460 346 E N 0.473 120.655 120.200 -0.030 0.000 3.651 346 E HA 0.079 4.429 4.350 -0.000 0.000 0.220 346 E C -2.111 174.475 176.600 -0.024 0.000 1.222 346 E CA -1.201 55.183 56.400 -0.028 0.000 1.114 346 E CB 1.233 30.912 29.700 -0.036 0.000 1.278 346 E HN 0.076 nan 8.360 nan 0.000 0.412 347 P HA -0.183 nan 4.420 nan 0.000 0.218 347 P C 0.831 178.127 177.300 -0.007 0.000 1.149 347 P CA 1.145 64.239 63.100 -0.010 0.000 0.817 347 P CB 0.449 32.146 31.700 -0.006 0.000 0.785 348 E N 0.510 120.705 120.200 -0.008 0.000 2.110 348 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 348 E C 2.201 178.797 176.600 -0.006 0.000 0.988 348 E CA 0.962 57.359 56.400 -0.005 0.000 0.804 348 E CB -0.325 29.372 29.700 -0.005 0.000 0.745 348 E HN 0.310 nan 8.360 nan 0.000 0.458 349 K N 1.063 121.455 120.400 -0.014 0.000 2.097 349 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 349 K C 2.099 178.691 176.600 -0.014 0.000 1.049 349 K CA 0.870 57.146 56.287 -0.018 0.000 0.933 349 K CB 0.124 32.606 32.500 -0.030 0.000 0.717 349 K HN -0.052 nan 8.250 nan 0.000 0.442 350 V N 1.803 121.708 119.914 -0.014 0.000 2.358 350 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 350 V C 1.683 177.785 176.094 0.013 0.000 1.047 350 V CA 1.996 64.295 62.300 -0.002 0.000 1.035 350 V CB -0.475 31.348 31.823 -0.001 0.000 0.658 350 V HN 0.363 nan 8.190 nan 0.000 0.452 351 D N -0.085 120.321 120.400 0.010 0.000 2.123 351 D HA -0.154 4.485 4.640 -0.000 0.000 0.196 351 D C 2.255 178.566 176.300 0.017 0.000 0.992 351 D CA 1.043 55.053 54.000 0.016 0.000 0.833 351 D CB -0.214 40.593 40.800 0.011 0.000 0.954 351 D HN 0.223 nan 8.370 nan 0.000 0.455 352 K N 0.332 120.739 120.400 0.011 0.000 2.211 352 K HA 0.004 4.324 4.320 -0.000 0.000 0.203 352 K C 2.227 178.836 176.600 0.014 0.000 1.050 352 K CA 0.174 56.467 56.287 0.011 0.000 0.945 352 K CB -0.308 32.195 32.500 0.004 0.000 0.732 352 K HN 0.280 nan 8.250 nan 0.000 0.451 353 L N 0.368 121.601 121.223 0.016 0.000 2.156 353 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 353 L C 2.656 179.545 176.870 0.032 0.000 1.095 353 L CA 0.991 55.845 54.840 0.024 0.000 0.770 353 L CB -0.289 41.789 42.059 0.031 0.000 0.914 353 L HN 0.280 nan 8.230 nan 0.000 0.439 354 Q N 0.312 120.134 119.800 0.036 0.000 2.172 354 Q HA -0.197 4.143 4.340 -0.000 0.000 0.200 354 Q C 1.886 177.913 176.000 0.045 0.000 0.964 354 Q CA 1.150 56.979 55.803 0.044 0.000 0.855 354 Q CB 0.193 28.958 28.738 0.045 0.000 0.918 354 Q HN 0.521 nan 8.270 nan 0.000 0.444 355 E N 0.466 120.688 120.200 0.037 0.000 2.049 355 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 355 E C -0.905 175.716 176.600 0.036 0.000 1.007 355 E CA 1.574 57.997 56.400 0.038 0.000 0.809 355 E CB -0.659 29.058 29.700 0.028 0.000 0.749 355 E HN 0.490 nan 8.360 nan 0.000 0.450 356 P HA -0.123 nan 4.420 nan 0.000 0.221 356 P C 1.396 178.712 177.300 0.026 0.000 1.150 356 P CA 1.072 64.184 63.100 0.020 0.000 0.800 356 P CB -0.021 31.687 31.700 0.014 0.000 0.787 357 L N -1.167 120.077 121.223 0.036 0.000 2.056 357 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 357 L C 2.749 179.664 176.870 0.075 0.000 1.078 357 L CA 1.152 56.019 54.840 0.045 0.000 0.749 357 L CB -1.011 41.076 42.059 0.046 0.000 0.901 357 L HN -0.106 nan 8.230 nan 0.000 0.433 358 L N -0.481 120.801 121.223 0.098 0.000 2.017 358 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 358 L C 2.574 179.486 176.870 0.072 0.000 1.073 358 L CA 1.361 56.306 54.840 0.174 0.000 0.745 358 L CB -0.480 41.694 42.059 0.192 0.000 0.894 358 L HN 0.259 nan 8.230 nan 0.000 0.432 359 E N 0.024 120.234 120.200 0.017 0.000 2.085 359 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 359 E C 2.296 178.854 176.600 -0.069 0.000 0.994 359 E CA 1.224 57.593 56.400 -0.051 0.000 0.801 359 E CB -0.218 29.469 29.700 -0.022 0.000 0.743 359 E HN 0.517 nan 8.360 nan 0.000 0.453 360 A N 1.178 123.990 122.820 -0.014 0.000 1.877 360 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 360 A C 2.174 179.770 177.584 0.020 0.000 1.186 360 A CA 1.191 53.232 52.037 0.006 0.000 0.620 360 A CB -0.555 18.452 19.000 0.013 0.000 0.822 360 A HN 0.228 nan 8.150 nan 0.000 0.443 361 L N -0.251 120.991 121.223 0.031 0.000 2.056 361 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 361 L C 2.438 179.283 176.870 -0.043 0.000 1.078 361 L CA 2.329 57.226 54.840 0.096 0.000 0.749 361 L CB -0.645 41.563 42.059 0.247 0.000 0.901 361 L HN 0.469 nan 8.230 nan 0.000 0.433 362 R N -0.821 119.380 120.500 -0.499 0.000 2.073 362 R HA -0.197 4.143 4.340 -0.000 0.000 0.234 362 R C 2.333 178.445 176.300 -0.312 0.000 1.134 362 R CA 1.947 57.523 56.100 -0.872 0.000 0.952 362 R CB -0.515 28.946 30.300 -1.400 0.000 0.850 362 R HN 0.430 nan 8.270 nan 0.000 0.433 363 L N 0.083 121.197 121.223 -0.182 0.000 2.012 363 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 363 L C 2.121 178.984 176.870 -0.010 0.000 1.073 363 L CA 1.887 56.682 54.840 -0.075 0.000 0.748 363 L CB -0.796 41.244 42.059 -0.032 0.000 0.891 363 L HN 0.252 nan 8.230 nan 0.000 0.431 364 Y N -0.028 120.233 120.300 -0.066 0.000 2.163 364 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 364 Y C 2.368 178.260 175.900 -0.014 0.000 1.136 364 Y CA 1.929 60.013 58.100 -0.026 0.000 1.147 364 Y CB -0.479 37.977 38.460 -0.007 0.000 0.987 364 Y HN 0.277 nan 8.280 nan 0.000 0.509 365 A N 0.528 123.421 122.820 0.121 0.000 1.898 365 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 365 A C 2.261 179.834 177.584 -0.019 0.000 1.181 365 A CA 1.723 53.813 52.037 0.088 0.000 0.620 365 A CB -0.572 18.539 19.000 0.185 0.000 0.819 365 A HN 0.528 nan 8.150 nan 0.000 0.442 366 R N -1.057 119.422 120.500 -0.034 0.000 2.092 366 R HA -0.074 4.266 4.340 -0.000 0.000 0.231 366 R C 2.487 178.742 176.300 -0.076 0.000 1.119 366 R CA 1.413 57.490 56.100 -0.039 0.000 0.970 366 R CB -0.264 30.010 30.300 -0.044 0.000 0.864 366 R HN 0.587 nan 8.270 nan 0.000 0.440 367 R N 0.951 121.378 120.500 -0.122 0.000 2.075 367 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 367 R C 2.273 178.466 176.300 -0.179 0.000 1.126 367 R CA 1.473 57.486 56.100 -0.145 0.000 0.963 367 R CB -0.065 30.137 30.300 -0.164 0.000 0.858 367 R HN 0.048 nan 8.270 nan 0.000 0.435 368 R N -0.058 120.284 120.500 -0.264 0.000 2.090 368 R HA 0.018 4.358 4.340 -0.000 0.000 0.228 368 R C 0.250 176.479 176.300 -0.117 0.000 1.110 368 R CA 1.169 57.121 56.100 -0.247 0.000 0.973 368 R CB 0.294 30.386 30.300 -0.348 0.000 0.869 368 R HN 0.065 nan 8.270 nan 0.000 0.440 369 R N -0.180 120.272 120.500 -0.080 0.000 2.639 369 R HA 0.204 4.544 4.340 -0.000 0.000 0.273 369 R C -2.202 174.083 176.300 -0.024 0.000 1.732 369 R CA -1.372 54.705 56.100 -0.038 0.000 1.586 369 R CB 1.728 32.020 30.300 -0.013 0.000 1.263 369 R HN 0.192 nan 8.270 nan 0.000 0.615 370 P HA -0.076 nan 4.420 nan 0.000 0.222 370 P C 0.562 177.855 177.300 -0.013 0.000 1.147 370 P CA 1.071 64.158 63.100 -0.022 0.000 0.790 370 P CB 0.433 32.117 31.700 -0.028 0.000 0.780 371 S N -0.799 114.891 115.700 -0.016 0.000 2.605 371 S HA 0.093 4.563 4.470 -0.000 0.000 0.217 371 S C 0.834 175.420 174.600 -0.023 0.000 0.958 371 S CA 0.161 58.349 58.200 -0.020 0.000 0.919 371 S CB -0.315 62.871 63.200 -0.024 0.000 0.780 371 S HN 0.315 nan 8.310 nan 0.000 0.507 372 Q N 1.400 121.197 119.800 -0.005 0.000 2.851 372 Q HA 0.190 4.529 4.340 -0.000 0.000 0.331 372 Q C -2.110 173.925 176.000 0.058 0.000 0.979 372 Q CA -1.646 54.161 55.803 0.007 0.000 0.955 372 Q CB 1.009 29.756 28.738 0.016 0.000 1.298 372 Q HN 0.200 nan 8.270 nan 0.000 0.432 373 P HA -0.163 nan 4.420 nan 0.000 0.230 373 P C 0.296 177.793 177.300 0.327 0.000 1.158 373 P CA 1.006 64.201 63.100 0.159 0.000 0.769 373 P CB 0.123 31.905 31.700 0.137 0.000 0.807 374 Y N -1.565 118.765 120.300 0.051 0.000 2.490 374 Y HA 0.067 4.616 4.550 -0.000 0.000 0.281 374 Y C 2.397 178.331 175.900 0.057 0.000 1.174 374 Y CA -0.692 57.438 58.100 0.050 0.000 1.295 374 Y CB -0.065 38.411 38.460 0.026 0.000 1.062 374 Y HN -0.115 nan 8.280 nan 0.000 0.522 375 M N 0.109 119.840 119.600 0.218 0.000 2.086 375 M HA -0.222 4.258 4.480 -0.000 0.000 0.261 375 M C 1.864 178.268 176.300 0.174 0.000 1.067 375 M CA 1.630 57.025 55.300 0.158 0.000 1.116 375 M CB -1.013 31.670 32.600 0.138 0.000 1.348 375 M HN 0.358 nan 8.290 nan 0.000 0.407 376 F N 1.701 121.687 119.950 0.059 0.000 2.075 376 F HA -0.120 4.407 4.527 -0.000 0.000 0.297 376 F C -0.804 175.006 175.800 0.017 0.000 1.113 376 F CA 1.688 59.712 58.000 0.040 0.000 1.218 376 F CB -1.429 37.596 39.000 0.040 0.000 0.984 376 F HN 0.183 nan 8.300 nan 0.000 0.472 377 P HA -0.169 nan 4.420 nan 0.000 0.217 377 P C 1.160 178.333 177.300 -0.212 0.000 1.150 377 P CA 1.696 64.614 63.100 -0.303 0.000 0.832 377 P CB -0.276 31.297 31.700 -0.212 0.000 0.787 378 R N -0.748 119.693 120.500 -0.098 0.000 2.081 378 R HA -0.013 4.327 4.340 -0.000 0.000 0.235 378 R C 2.714 178.971 176.300 -0.072 0.000 1.131 378 R CA 1.547 57.613 56.100 -0.057 0.000 0.960 378 R CB -0.692 29.612 30.300 0.007 0.000 0.856 378 R HN 0.220 nan 8.270 nan 0.000 0.436 379 M N 0.444 119.999 119.600 -0.074 0.000 2.086 379 M HA -0.189 4.291 4.480 -0.000 0.000 0.261 379 M C 2.265 178.498 176.300 -0.111 0.000 1.067 379 M CA 1.715 56.977 55.300 -0.063 0.000 1.116 379 M CB -0.364 32.233 32.600 -0.005 0.000 1.348 379 M HN 0.159 nan 8.290 nan 0.000 0.407 380 L N -0.435 120.640 121.223 -0.247 0.000 2.083 380 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 380 L C 2.511 179.304 176.870 -0.129 0.000 1.083 380 L CA 1.246 55.946 54.840 -0.233 0.000 0.752 380 L CB -0.590 41.235 42.059 -0.390 0.000 0.899 380 L HN 0.404 nan 8.230 nan 0.000 0.433 381 M N -0.791 118.738 119.600 -0.118 0.000 2.374 381 M HA -0.132 4.348 4.480 -0.000 0.000 0.264 381 M C 1.985 178.282 176.300 -0.005 0.000 1.067 381 M CA 1.116 56.380 55.300 -0.060 0.000 1.103 381 M CB -0.185 32.379 32.600 -0.060 0.000 1.402 381 M HN 0.054 nan 8.290 nan 0.000 0.444 382 K N 0.758 121.165 120.400 0.012 0.000 2.283 382 K HA 0.003 4.322 4.320 -0.000 0.000 0.202 382 K C 1.626 178.300 176.600 0.124 0.000 1.048 382 K CA 1.125 57.477 56.287 0.108 0.000 0.948 382 K CB -0.505 32.049 32.500 0.090 0.000 0.742 382 K HN 0.442 nan 8.250 nan 0.000 0.458 383 I N 0.863 121.458 120.570 0.042 0.000 2.286 383 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 383 I C 1.891 178.012 176.117 0.008 0.000 1.115 383 I CA 1.266 62.579 61.300 0.021 0.000 1.392 383 I CB -0.531 37.466 38.000 -0.005 0.000 1.065 383 I HN 0.110 nan 8.210 nan 0.000 0.418 384 T N 0.050 114.607 114.554 0.007 0.000 2.708 384 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 384 T C 1.496 176.201 174.700 0.008 0.000 1.037 384 T CA 1.529 63.629 62.100 0.001 0.000 1.146 384 T CB -0.324 68.542 68.868 -0.003 0.000 0.865 384 T HN 0.309 nan 8.240 nan 0.000 0.435 385 D N 0.984 121.416 120.400 0.054 0.000 2.117 385 D HA -0.042 4.598 4.640 -0.000 0.000 0.197 385 D C 2.037 178.290 176.300 -0.077 0.000 0.987 385 D CA 0.561 54.606 54.000 0.076 0.000 0.829 385 D CB -0.493 40.474 40.800 0.279 0.000 0.961 385 D HN 0.169 nan 8.370 nan 0.000 0.460 386 L N 1.104 122.258 121.223 -0.115 0.000 2.046 386 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 386 L C 2.203 178.957 176.870 -0.195 0.000 1.077 386 L CA 1.576 56.221 54.840 -0.323 0.000 0.747 386 L CB -0.210 41.749 42.059 -0.168 0.000 0.896 386 L HN -0.130 nan 8.230 nan 0.000 0.432 387 R N -0.821 119.622 120.500 -0.096 0.000 2.096 387 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 387 R C 2.160 178.422 176.300 -0.062 0.000 1.127 387 R CA 1.141 57.202 56.100 -0.064 0.000 0.968 387 R CB -0.881 29.398 30.300 -0.035 0.000 0.861 387 R HN 0.582 nan 8.270 nan 0.000 0.440 388 G N 0.889 109.652 108.800 -0.062 0.000 2.418 388 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.217 388 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.217 388 G C 1.404 176.268 174.900 -0.060 0.000 1.158 388 G CA 0.402 45.475 45.100 -0.045 0.000 0.771 388 G HN 0.178 nan 8.290 nan 0.000 0.545 389 I N 0.438 120.937 120.570 -0.117 0.000 2.617 389 I HA -0.046 4.124 4.170 -0.000 0.000 0.256 389 I C 2.917 178.989 176.117 -0.075 0.000 1.167 389 I CA 0.984 62.217 61.300 -0.111 0.000 1.469 389 I CB 0.157 38.020 38.000 -0.229 0.000 1.098 389 I HN 0.245 nan 8.210 nan 0.000 0.436 390 S N -0.450 115.195 115.700 -0.092 0.000 2.406 390 S HA -0.159 4.311 4.470 -0.000 0.000 0.228 390 S C 2.057 176.640 174.600 -0.028 0.000 1.020 390 S CA 1.968 60.138 58.200 -0.050 0.000 0.965 390 S CB -0.256 62.908 63.200 -0.060 0.000 0.798 390 S HN 0.420 nan 8.310 nan 0.000 0.488 391 T N 2.046 116.582 114.554 -0.030 0.000 2.746 391 T HA -0.043 4.307 4.350 -0.000 0.000 0.267 391 T C 1.756 176.449 174.700 -0.011 0.000 1.039 391 T CA 1.376 63.465 62.100 -0.018 0.000 1.142 391 T CB -0.224 68.634 68.868 -0.017 0.000 0.866 391 T HN 0.468 nan 8.240 nan 0.000 0.444 392 K N 0.467 120.862 120.400 -0.008 0.000 2.147 392 K HA -0.014 4.306 4.320 -0.000 0.000 0.205 392 K C 2.581 179.186 176.600 0.008 0.000 1.049 392 K CA 1.082 57.371 56.287 0.004 0.000 0.936 392 K CB -0.378 32.131 32.500 0.016 0.000 0.722 392 K HN 0.369 nan 8.250 nan 0.000 0.446 393 G N 1.093 109.898 108.800 0.009 0.000 2.408 393 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.217 393 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.217 393 G C 1.601 176.493 174.900 -0.014 0.000 1.150 393 G CA 0.851 45.952 45.100 0.002 0.000 0.776 393 G HN 0.342 nan 8.290 nan 0.000 0.542 394 A N 0.947 123.761 122.820 -0.010 0.000 1.972 394 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 394 A C 2.151 179.726 177.584 -0.016 0.000 1.169 394 A CA 1.871 53.902 52.037 -0.011 0.000 0.635 394 A CB -0.314 18.681 19.000 -0.008 0.000 0.810 394 A HN 0.476 nan 8.150 nan 0.000 0.446 395 E N -0.829 119.362 120.200 -0.015 0.000 2.072 395 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 395 E C 2.237 178.819 176.600 -0.030 0.000 0.985 395 E CA 1.205 57.594 56.400 -0.019 0.000 0.801 395 E CB -0.154 29.538 29.700 -0.012 0.000 0.750 395 E HN 0.488 nan 8.360 nan 0.000 0.452 396 R N 1.534 122.014 120.500 -0.033 0.000 2.096 396 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 396 R C 2.000 178.251 176.300 -0.081 0.000 1.127 396 R CA 1.594 57.659 56.100 -0.057 0.000 0.968 396 R CB -0.691 29.575 30.300 -0.057 0.000 0.861 396 R HN 0.152 nan 8.270 nan 0.000 0.440 397 A N 0.595 123.378 122.820 -0.062 0.000 1.940 397 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 397 A C 2.270 179.811 177.584 -0.072 0.000 1.176 397 A CA 1.752 53.753 52.037 -0.061 0.000 0.631 397 A CB -0.614 18.374 19.000 -0.020 0.000 0.814 397 A HN 0.399 nan 8.150 nan 0.000 0.446 398 I N 0.127 120.664 120.570 -0.055 0.000 2.179 398 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 398 I C 2.836 178.911 176.117 -0.070 0.000 1.088 398 I CA 1.880 63.149 61.300 -0.052 0.000 1.357 398 I CB -0.687 37.291 38.000 -0.036 0.000 1.051 398 I HN 0.547 nan 8.210 nan 0.000 0.409 399 T N -0.422 114.086 114.554 -0.077 0.000 2.904 399 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 399 T C 1.849 176.470 174.700 -0.131 0.000 1.059 399 T CA 0.554 62.602 62.100 -0.088 0.000 1.137 399 T CB -0.532 68.292 68.868 -0.075 0.000 0.879 399 T HN 0.175 nan 8.240 nan 0.000 0.467 400 L N 1.017 122.136 121.223 -0.173 0.000 2.131 400 L HA 0.164 4.503 4.340 -0.000 0.000 0.210 400 L C 2.455 179.146 176.870 -0.299 0.000 1.092 400 L CA 1.619 56.292 54.840 -0.278 0.000 0.759 400 L CB -0.694 41.160 42.059 -0.342 0.000 0.903 400 L HN 0.139 nan 8.230 nan 0.000 0.435 401 K N -1.056 119.222 120.400 -0.205 0.000 2.152 401 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 401 K C 1.837 178.353 176.600 -0.139 0.000 1.048 401 K CA 1.933 58.123 56.287 -0.162 0.000 0.933 401 K CB -0.165 32.281 32.500 -0.089 0.000 0.721 401 K HN 0.415 nan 8.250 nan 0.000 0.447 402 M N -0.351 119.174 119.600 -0.125 0.000 2.595 402 M HA -0.038 4.442 4.480 -0.000 0.000 0.248 402 M C 0.941 177.176 176.300 -0.108 0.000 1.119 402 M CA 1.110 56.353 55.300 -0.095 0.000 1.079 402 M CB 0.206 32.762 32.600 -0.074 0.000 1.472 402 M HN 0.069 nan 8.290 nan 0.000 0.501 403 E N 1.187 121.291 120.200 -0.160 0.000 2.364 403 E HA 0.166 4.516 4.350 -0.000 0.000 0.196 403 E C 0.615 177.103 176.600 -0.187 0.000 0.990 403 E CA 0.080 56.381 56.400 -0.165 0.000 0.886 403 E CB 0.417 29.998 29.700 -0.198 0.000 0.866 403 E HN 0.540 nan 8.360 nan 0.000 0.493 404 I N -1.180 119.248 120.570 -0.236 0.000 2.488 404 I HA 0.301 4.471 4.170 -0.000 0.000 0.299 404 I C -1.808 174.260 176.117 -0.083 0.000 0.984 404 I CA -2.144 59.024 61.300 -0.220 0.000 1.250 404 I CB 1.141 38.907 38.000 -0.390 0.000 1.389 404 I HN -0.239 nan 8.210 nan 0.000 0.488 405 P HA 0.193 nan 4.420 nan 0.000 0.241 405 P C 0.452 177.766 177.300 0.024 0.000 1.191 405 P CA 0.433 63.537 63.100 0.006 0.000 0.771 405 P CB 0.442 32.156 31.700 0.024 0.000 0.929 406 G N 0.637 109.467 108.800 0.050 0.000 3.022 406 G HA2 0.558 4.517 3.960 -0.000 0.000 0.284 406 G HA3 0.558 4.517 3.960 -0.000 0.000 0.284 406 G C -3.057 171.881 174.900 0.064 0.000 1.375 406 G CA -1.303 43.830 45.100 0.055 0.000 0.902 406 G HN -0.166 nan 8.290 nan 0.000 0.538 407 P HA 0.205 nan 4.420 nan 0.000 0.272 407 P C 0.045 177.430 177.300 0.142 0.000 1.230 407 P CA -0.092 63.054 63.100 0.075 0.000 0.788 407 P CB 0.686 32.419 31.700 0.055 0.000 0.949 408 M N 1.823 121.520 119.600 0.160 0.000 2.232 408 M HA 0.162 4.642 4.480 -0.000 0.000 0.321 408 M C -1.874 174.515 176.300 0.149 0.000 1.101 408 M CA -1.235 54.219 55.300 0.257 0.000 1.181 408 M CB -0.566 32.182 32.600 0.246 0.000 1.432 408 M HN 0.205 nan 8.290 nan 0.000 0.457 409 P HA -0.022 nan 4.420 nan 0.000 0.266 409 P C -1.989 175.332 177.300 0.035 0.000 1.193 409 P CA -0.700 62.422 63.100 0.037 0.000 0.770 409 P CB -0.111 31.573 31.700 -0.027 0.000 0.836 410 P HA -0.129 nan 4.420 nan 0.000 0.216 410 P C 1.313 178.623 177.300 0.017 0.000 1.150 410 P CA 1.613 64.726 63.100 0.021 0.000 0.837 410 P CB -0.044 31.665 31.700 0.014 0.000 0.786 411 L N -1.280 119.947 121.223 0.007 0.000 2.217 411 L HA -0.071 4.269 4.340 -0.000 0.000 0.211 411 L C 2.739 179.614 176.870 0.010 0.000 1.107 411 L CA 0.912 55.755 54.840 0.006 0.000 0.783 411 L CB -0.687 41.370 42.059 -0.004 0.000 0.919 411 L HN -0.126 nan 8.230 nan 0.000 0.442 412 I N -0.257 120.321 120.570 0.014 0.000 2.252 412 I HA -0.269 3.900 4.170 -0.000 0.000 0.245 412 I C 2.709 178.850 176.117 0.039 0.000 1.102 412 I CA 1.256 62.574 61.300 0.030 0.000 1.385 412 I CB -0.246 37.788 38.000 0.057 0.000 1.064 412 I HN 0.192 nan 8.210 nan 0.000 0.414 413 R N 0.448 120.973 120.500 0.042 0.000 2.096 413 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 413 R C 2.197 178.512 176.300 0.025 0.000 1.127 413 R CA 1.020 57.141 56.100 0.036 0.000 0.968 413 R CB -0.268 30.053 30.300 0.035 0.000 0.861 413 R HN 0.333 nan 8.270 nan 0.000 0.440 414 E N 0.772 120.985 120.200 0.022 0.000 2.085 414 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 414 E C 1.880 178.492 176.600 0.020 0.000 0.994 414 E CA 1.258 57.670 56.400 0.020 0.000 0.801 414 E CB -0.185 29.526 29.700 0.019 0.000 0.743 414 E HN 0.365 nan 8.360 nan 0.000 0.453 415 M N 0.188 119.800 119.600 0.020 0.000 2.175 415 M HA -0.126 4.354 4.480 -0.000 0.000 0.264 415 M C 1.961 178.271 176.300 0.017 0.000 1.063 415 M CA 1.270 56.581 55.300 0.018 0.000 1.119 415 M CB 0.049 32.657 32.600 0.014 0.000 1.377 415 M HN 0.027 nan 8.290 nan 0.000 0.415 416 L N -0.305 120.929 121.223 0.018 0.000 2.395 416 L HA 0.021 4.361 4.340 -0.000 0.000 0.218 416 L C 1.438 178.315 176.870 0.012 0.000 1.130 416 L CA 0.170 55.019 54.840 0.015 0.000 0.826 416 L CB -0.476 41.594 42.059 0.019 0.000 0.941 416 L HN 0.406 nan 8.230 nan 0.000 0.451 417 E N 0.000 120.208 120.200 0.013 0.000 2.725 417 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 417 E CA 0.000 56.406 56.400 0.011 0.000 0.976 417 E CB 0.000 29.707 29.700 0.011 0.000 0.812 417 E HN 0.000 nan 8.360 nan 0.000 0.440