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 4lbd_1_A DATA FIRST_RESID 182 DATA SEQUENCE LSPQLEELIT 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 IREMLEN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 182 L C 0.000 176.872 176.870 0.003 0.000 1.165 182 L CA 0.000 54.842 54.840 0.003 0.000 0.813 182 L CB 0.000 42.061 42.059 0.003 0.000 0.961 183 S N -0.249 115.454 115.700 0.003 0.000 2.387 183 S HA 0.050 4.520 4.470 -0.000 0.000 0.226 183 S C -1.258 173.347 174.600 0.009 0.000 1.026 183 S CA 1.796 59.999 58.200 0.005 0.000 0.972 183 S CB -0.980 62.223 63.200 0.004 0.000 0.814 183 S HN 0.747 nan 8.310 nan 0.000 0.477 184 P HA -0.060 nan 4.420 nan 0.000 0.219 184 P C 1.724 179.030 177.300 0.010 0.000 1.146 184 P CA 1.663 64.769 63.100 0.010 0.000 0.808 184 P CB -0.201 31.504 31.700 0.008 0.000 0.779 185 Q N -0.397 119.407 119.800 0.008 0.000 2.187 185 Q HA -0.042 4.298 4.340 -0.000 0.000 0.199 185 Q C 2.066 178.071 176.000 0.008 0.000 0.957 185 Q CA 0.985 56.792 55.803 0.007 0.000 0.857 185 Q CB -1.532 27.209 28.738 0.005 0.000 0.929 185 Q HN 0.249 nan 8.270 nan 0.000 0.453 186 L N 0.060 121.290 121.223 0.010 0.000 2.072 186 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 186 L C 2.481 179.363 176.870 0.019 0.000 1.079 186 L CA 1.116 55.964 54.840 0.013 0.000 0.752 186 L CB -0.137 41.929 42.059 0.012 0.000 0.906 186 L HN 0.461 nan 8.230 nan 0.000 0.436 187 E N -0.072 120.143 120.200 0.024 0.000 2.153 187 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 187 E C 1.917 178.531 176.600 0.024 0.000 0.988 187 E CA 0.995 57.416 56.400 0.034 0.000 0.811 187 E CB -0.011 29.710 29.700 0.034 0.000 0.746 187 E HN 0.393 nan 8.360 nan 0.000 0.466 188 E N 0.746 120.955 120.200 0.016 0.000 2.072 188 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 188 E C 1.980 178.582 176.600 0.004 0.000 0.985 188 E CA 0.330 56.737 56.400 0.011 0.000 0.801 188 E CB -0.219 29.486 29.700 0.008 0.000 0.750 188 E HN 0.112 nan 8.360 nan 0.000 0.452 189 L N 0.145 121.370 121.223 0.002 0.000 2.093 189 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 189 L C 1.906 178.768 176.870 -0.014 0.000 1.085 189 L CA 1.395 56.231 54.840 -0.006 0.000 0.755 189 L CB -0.191 41.867 42.059 -0.003 0.000 0.904 189 L HN 0.192 nan 8.230 nan 0.000 0.435 190 I N -1.120 119.443 120.570 -0.011 0.000 2.252 190 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 190 I C 2.150 178.239 176.117 -0.047 0.000 1.102 190 I CA 1.618 62.892 61.300 -0.042 0.000 1.385 190 I CB -0.645 37.345 38.000 -0.016 0.000 1.064 190 I HN 0.261 nan 8.210 nan 0.000 0.414 191 T N 0.674 115.221 114.554 -0.011 0.000 2.777 191 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 191 T C 1.892 176.595 174.700 0.004 0.000 1.040 191 T CA 1.229 63.329 62.100 0.000 0.000 1.141 191 T CB -0.117 68.760 68.868 0.015 0.000 0.868 191 T HN 0.308 nan 8.240 nan 0.000 0.444 192 K N 0.602 121.002 120.400 -0.001 0.000 2.001 192 K HA -0.018 4.301 4.320 -0.000 0.000 0.208 192 K C 2.384 178.986 176.600 0.003 0.000 1.048 192 K CA 0.942 57.227 56.287 -0.002 0.000 0.932 192 K CB -0.563 31.927 32.500 -0.016 0.000 0.715 192 K HN 0.099 nan 8.250 nan 0.000 0.437 193 V N 1.167 121.075 119.914 -0.009 0.000 2.287 193 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 193 V C 2.488 178.658 176.094 0.126 0.000 1.053 193 V CA 2.111 64.422 62.300 0.018 0.000 1.027 193 V CB -0.489 31.333 31.823 -0.001 0.000 0.646 193 V HN 0.400 nan 8.190 nan 0.000 0.447 194 S N -0.615 115.118 115.700 0.055 0.000 2.359 194 S HA -0.263 4.207 4.470 -0.000 0.000 0.224 194 S C 2.079 176.759 174.600 0.133 0.000 1.035 194 S CA 1.939 60.178 58.200 0.065 0.000 1.018 194 S CB -0.233 62.949 63.200 -0.030 0.000 0.876 194 S HN 0.625 nan 8.310 nan 0.000 0.448 195 K N 0.769 121.224 120.400 0.092 0.000 2.097 195 K HA 0.018 4.337 4.320 -0.000 0.000 0.205 195 K C 2.418 179.091 176.600 0.123 0.000 1.050 195 K CA 1.096 57.435 56.287 0.087 0.000 0.938 195 K CB -0.411 32.120 32.500 0.052 0.000 0.718 195 K HN 0.450 nan 8.250 nan 0.000 0.442 196 A N 1.037 123.948 122.820 0.152 0.000 1.972 196 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 196 A C 1.947 179.776 177.584 0.408 0.000 1.169 196 A CA 1.856 54.020 52.037 0.212 0.000 0.635 196 A CB -0.641 18.418 19.000 0.099 0.000 0.810 196 A HN 0.414 nan 8.150 nan 0.000 0.446 197 H N -0.534 118.736 119.070 0.334 0.000 2.343 197 H HA 0.010 4.566 4.556 -0.000 0.000 0.303 197 H C 2.088 177.487 175.328 0.119 0.000 1.068 197 H CA 1.875 58.021 56.048 0.164 0.000 1.359 197 H CB -0.223 29.582 29.762 0.073 0.000 1.402 197 H HN 0.522 nan 8.280 nan 0.000 0.515 198 Q N 0.034 119.880 119.800 0.076 0.000 2.234 198 Q HA -0.157 4.183 4.340 -0.000 0.000 0.206 198 Q C 1.804 177.786 176.000 -0.030 0.000 0.980 198 Q CA 1.675 57.481 55.803 0.006 0.000 0.869 198 Q CB 0.071 28.854 28.738 0.074 0.000 0.912 198 Q HN 0.692 nan 8.270 nan 0.000 0.436 199 E N -0.471 119.737 120.200 0.012 0.000 2.318 199 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 199 E C 1.513 178.116 176.600 0.004 0.000 0.998 199 E CA 1.327 57.734 56.400 0.012 0.000 0.859 199 E CB 0.374 30.097 29.700 0.038 0.000 0.812 199 E HN 0.386 nan 8.360 nan 0.000 0.492 200 T N -1.976 112.578 114.554 0.000 0.000 3.054 200 T HA 0.143 4.493 4.350 -0.000 0.000 0.255 200 T C -0.073 174.633 174.700 0.009 0.000 1.035 200 T CA -0.384 61.723 62.100 0.011 0.000 0.941 200 T CB 0.143 69.047 68.868 0.060 0.000 1.026 200 T HN -0.022 nan 8.240 nan 0.000 0.533 201 F N 2.501 122.259 119.950 -0.321 0.000 3.034 201 F HA 0.515 5.042 4.527 -0.000 0.000 0.371 201 F C -3.149 172.491 175.800 -0.267 0.000 1.233 201 F CA -2.750 55.033 58.000 -0.361 0.000 1.134 201 F CB 1.691 40.300 39.000 -0.652 0.000 1.495 201 F HN -0.145 nan 8.300 nan 0.000 0.563 202 P HA 0.234 nan 4.420 nan 0.000 0.271 202 P C -0.518 176.490 177.300 -0.485 0.000 1.216 202 P CA 0.058 62.944 63.100 -0.358 0.000 0.771 202 P CB 0.937 32.485 31.700 -0.253 0.000 0.864 203 S N 2.134 117.682 115.700 -0.252 0.000 2.584 203 S HA 0.010 4.480 4.470 -0.000 0.000 0.270 203 S C 1.354 175.850 174.600 -0.175 0.000 1.346 203 S CA -0.483 57.611 58.200 -0.177 0.000 1.018 203 S CB 0.148 63.315 63.200 -0.054 0.000 0.899 203 S HN 0.425 nan 8.310 nan 0.000 0.542 204 L N 2.678 123.825 121.223 -0.126 0.000 1.989 204 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 204 L C 2.389 179.220 176.870 -0.065 0.000 1.071 204 L CA 2.053 56.836 54.840 -0.095 0.000 0.749 204 L CB -1.111 40.916 42.059 -0.054 0.000 0.890 204 L HN 0.980 nan 8.230 nan 0.000 0.431 205 C N -0.693 118.581 119.300 -0.044 0.000 2.422 205 C HA -0.111 4.349 4.460 -0.000 0.000 0.286 205 C C 2.298 177.270 174.990 -0.030 0.000 1.412 205 C CA 0.503 59.503 59.018 -0.030 0.000 1.786 205 C CB -2.093 25.637 27.740 -0.017 0.000 1.835 205 C HN 0.787 nan 8.230 nan 0.000 0.533 206 Q N -0.495 119.278 119.800 -0.044 0.000 2.246 206 Q HA 0.365 4.705 4.340 -0.000 0.000 0.202 206 Q C 0.013 175.987 176.000 -0.043 0.000 0.883 206 Q CA -0.259 55.520 55.803 -0.039 0.000 0.952 206 Q CB 0.008 28.720 28.738 -0.044 0.000 1.078 206 Q HN 0.492 nan 8.270 nan 0.000 0.493 207 L N 1.248 122.443 121.223 -0.046 0.000 2.325 207 L HA 0.543 4.882 4.340 -0.000 0.000 0.279 207 L C 0.298 177.170 176.870 0.003 0.000 1.054 207 L CA -0.186 54.634 54.840 -0.034 0.000 0.804 207 L CB 1.737 43.762 42.059 -0.057 0.000 1.200 207 L HN 0.199 nan 8.230 nan 0.000 0.436 208 G N 3.519 112.336 108.800 0.029 0.000 2.770 208 G HA2 0.198 4.158 3.960 -0.000 0.000 0.307 208 G HA3 0.198 4.158 3.960 -0.000 0.000 0.307 208 G C -0.071 174.902 174.900 0.122 0.000 0.863 208 G CA -0.481 44.654 45.100 0.058 0.000 1.595 208 G HN 0.571 nan 8.290 nan 0.000 0.496 209 K N 1.316 121.772 120.400 0.094 0.000 2.350 209 K HA 0.354 4.674 4.320 -0.000 0.000 0.279 209 K C -0.463 176.245 176.600 0.181 0.000 1.027 209 K CA -0.009 56.340 56.287 0.103 0.000 0.969 209 K CB 0.722 33.245 32.500 0.038 0.000 0.954 209 K HN 0.696 nan 8.250 nan 0.000 0.474 210 Y N -1.482 118.840 120.300 0.037 0.000 2.615 210 Y HA 0.568 5.118 4.550 -0.000 0.000 0.341 210 Y C -0.578 175.352 175.900 0.051 0.000 1.089 210 Y CA -1.146 56.976 58.100 0.036 0.000 1.049 210 Y CB 1.231 39.707 38.460 0.027 0.000 1.296 210 Y HN 0.644 nan 8.280 nan 0.000 0.470 211 T N -1.208 113.368 114.554 0.037 0.000 2.883 211 T HA 0.750 5.100 4.350 -0.000 0.000 0.284 211 T C -0.781 173.943 174.700 0.039 0.000 1.041 211 T CA -0.488 61.576 62.100 -0.059 0.000 1.007 211 T CB 1.582 70.458 68.868 0.012 0.000 1.220 211 T HN 1.057 nan 8.240 nan 0.000 0.552 212 T N -0.089 114.477 114.554 0.019 0.000 2.903 212 T HA 0.442 4.792 4.350 -0.000 0.000 0.299 212 T C -0.168 174.562 174.700 0.049 0.000 1.093 212 T CA -0.637 61.500 62.100 0.062 0.000 1.002 212 T CB 1.273 70.172 68.868 0.052 0.000 1.127 212 T HN 0.796 nan 8.240 nan 0.000 0.488 213 N N 1.367 120.100 118.700 0.055 0.000 2.270 213 N HA 0.155 4.894 4.740 -0.000 0.000 0.198 213 N C -0.068 175.469 175.510 0.044 0.000 1.117 213 N CA -0.398 52.679 53.050 0.046 0.000 0.845 213 N CB 0.181 38.694 38.487 0.044 0.000 0.980 213 N HN 0.282 nan 8.380 nan 0.000 0.486 214 S N 0.708 116.436 115.700 0.046 0.000 2.533 214 S HA 0.084 4.554 4.470 -0.000 0.000 0.282 214 S C 0.352 174.977 174.600 0.042 0.000 1.304 214 S CA -0.399 57.828 58.200 0.046 0.000 1.063 214 S CB 0.250 63.481 63.200 0.050 0.000 0.881 214 S HN 0.372 nan 8.310 nan 0.000 0.493 215 S N 1.532 117.256 115.700 0.039 0.000 3.367 215 S HA -0.279 4.191 4.470 -0.000 0.000 0.375 215 S C 1.204 175.818 174.600 0.023 0.000 0.962 215 S CA 0.511 58.727 58.200 0.027 0.000 1.229 215 S CB -1.341 61.867 63.200 0.013 0.000 0.905 215 S HN 0.943 nan 8.310 nan 0.000 0.482 216 A N 0.080 122.921 122.820 0.035 0.000 2.132 216 A HA -0.011 4.309 4.320 -0.000 0.000 0.213 216 A C 1.888 179.492 177.584 0.034 0.000 1.154 216 A CA 0.927 52.982 52.037 0.030 0.000 0.753 216 A CB -0.090 18.930 19.000 0.032 0.000 0.826 216 A HN 0.653 nan 8.150 nan 0.000 0.469 217 D N -0.128 120.308 120.400 0.060 0.000 2.081 217 D HA -0.131 4.509 4.640 -0.000 0.000 0.194 217 D C 0.535 176.918 176.300 0.137 0.000 0.986 217 D CA 1.523 55.580 54.000 0.095 0.000 0.837 217 D CB -0.002 40.880 40.800 0.136 0.000 0.985 217 D HN 0.632 nan 8.370 nan 0.000 0.448 218 H N -1.574 117.481 119.070 -0.025 0.000 2.990 218 H HA 0.426 4.982 4.556 -0.000 0.000 0.343 218 H C -0.717 174.574 175.328 -0.063 0.000 1.270 218 H CA -0.872 55.146 56.048 -0.051 0.000 1.118 218 H CB 0.554 30.290 29.762 -0.044 0.000 1.861 218 H HN -0.170 nan 8.280 nan 0.000 0.544 219 R N 0.983 121.291 120.500 -0.319 0.000 2.389 219 R HA 0.436 4.776 4.340 -0.000 0.000 0.295 219 R C -0.018 176.024 176.300 -0.429 0.000 1.075 219 R CA -0.291 55.550 56.100 -0.431 0.000 1.005 219 R CB 1.023 30.951 30.300 -0.620 0.000 0.987 219 R HN 0.487 nan 8.270 nan 0.000 0.452 220 V N -0.199 119.599 119.914 -0.194 0.000 3.141 220 V HA 0.230 4.350 4.120 -0.000 0.000 0.312 220 V C 1.065 177.214 176.094 0.092 0.000 1.157 220 V CA -1.013 61.230 62.300 -0.095 0.000 1.041 220 V CB 1.899 33.633 31.823 -0.149 0.000 1.071 220 V HN 0.822 nan 8.190 nan 0.000 0.441 221 Q N 0.959 120.783 119.800 0.040 0.000 2.030 221 Q HA 0.045 4.385 4.340 -0.000 0.000 0.204 221 Q C 0.082 176.051 176.000 -0.052 0.000 0.986 221 Q CA 2.231 58.039 55.803 0.008 0.000 0.843 221 Q CB 0.088 28.814 28.738 -0.019 0.000 0.904 221 Q HN 0.693 nan 8.270 nan 0.000 0.420 222 L N 0.810 122.010 121.223 -0.039 0.000 2.641 222 L HA 0.235 4.574 4.340 -0.000 0.000 0.261 222 L C -2.040 174.829 176.870 -0.002 0.000 0.926 222 L CA -0.667 54.142 54.840 -0.053 0.000 0.917 222 L CB 1.998 43.989 42.059 -0.114 0.000 1.361 222 L HN 0.172 nan 8.230 nan 0.000 0.417 223 D N 4.679 125.100 120.400 0.035 0.000 2.317 223 D HA 0.251 4.891 4.640 -0.000 0.000 0.234 223 D C 0.873 177.241 176.300 0.114 0.000 1.112 223 D CA -0.268 53.769 54.000 0.061 0.000 0.840 223 D CB 1.667 42.504 40.800 0.062 0.000 1.078 223 D HN 0.529 nan 8.370 nan 0.000 0.486 224 L N 3.127 124.415 121.223 0.109 0.000 2.201 224 L HA 0.023 4.363 4.340 -0.000 0.000 0.212 224 L C 2.391 179.373 176.870 0.187 0.000 1.105 224 L CA 1.058 56.002 54.840 0.173 0.000 0.775 224 L CB -0.007 42.125 42.059 0.122 0.000 0.913 224 L HN 0.509 nan 8.230 nan 0.000 0.440 225 G N -0.374 108.500 108.800 0.122 0.000 2.421 225 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 225 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 225 G C 1.507 176.463 174.900 0.095 0.000 1.143 225 G CA 0.139 45.295 45.100 0.093 0.000 0.784 225 G HN 0.113 nan 8.290 nan 0.000 0.541 226 L N -0.046 121.248 121.223 0.119 0.000 2.109 226 L HA 0.146 4.485 4.340 -0.000 0.000 0.207 226 L C 2.317 179.298 176.870 0.186 0.000 1.086 226 L CA 0.978 55.888 54.840 0.116 0.000 0.760 226 L CB -0.663 41.459 42.059 0.105 0.000 0.910 226 L HN 0.567 nan 8.230 nan 0.000 0.437 227 W N 0.169 121.506 121.300 0.062 0.000 2.467 227 W HA -0.167 4.493 4.660 -0.000 0.000 0.275 227 W C 1.521 178.113 176.519 0.120 0.000 1.239 227 W CA 1.049 58.463 57.345 0.114 0.000 1.266 227 W CB 0.062 29.562 29.460 0.067 0.000 1.112 227 W HN 0.221 nan 8.180 nan 0.000 0.576 228 D N 0.999 121.356 120.400 -0.072 0.000 2.097 228 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 228 D C 1.876 178.036 176.300 -0.233 0.000 0.984 228 D CA 1.626 55.496 54.000 -0.216 0.000 0.826 228 D CB -0.306 40.467 40.800 -0.045 0.000 0.973 228 D HN 0.072 nan 8.370 nan 0.000 0.460 229 K N 0.355 120.686 120.400 -0.114 0.000 2.148 229 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 229 K C 1.867 178.352 176.600 -0.193 0.000 1.050 229 K CA 0.564 56.780 56.287 -0.119 0.000 0.942 229 K CB -0.578 31.890 32.500 -0.054 0.000 0.724 229 K HN 0.071 nan 8.250 nan 0.000 0.446 230 F N 0.884 120.631 119.950 -0.339 0.000 2.128 230 F HA -0.127 4.400 4.527 -0.000 0.000 0.295 230 F C 2.051 177.589 175.800 -0.437 0.000 1.100 230 F CA 1.865 59.638 58.000 -0.379 0.000 1.260 230 F CB -0.688 38.198 39.000 -0.190 0.000 1.009 230 F HN 0.156 nan 8.300 nan 0.000 0.476 231 S N -0.231 114.958 115.700 -0.852 0.000 2.368 231 S HA -0.279 4.191 4.470 -0.000 0.000 0.225 231 S C 2.059 176.317 174.600 -0.571 0.000 1.030 231 S CA 1.254 58.890 58.200 -0.940 0.000 0.999 231 S CB -1.033 61.475 63.200 -1.153 0.000 0.844 231 S HN 0.692 nan 8.310 nan 0.000 0.459 232 E N 1.450 121.391 120.200 -0.432 0.000 2.070 232 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 232 E C 2.060 178.515 176.600 -0.241 0.000 1.004 232 E CA 1.487 57.726 56.400 -0.269 0.000 0.805 232 E CB -0.285 29.297 29.700 -0.197 0.000 0.744 232 E HN 0.616 nan 8.360 nan 0.000 0.451 233 L N 0.250 121.300 121.223 -0.288 0.000 2.093 233 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 233 L C 2.712 179.460 176.870 -0.205 0.000 1.085 233 L CA 0.943 55.664 54.840 -0.199 0.000 0.755 233 L CB -0.411 41.533 42.059 -0.191 0.000 0.904 233 L HN 0.206 nan 8.230 nan 0.000 0.435 234 A N -0.426 122.145 122.820 -0.415 0.000 1.902 234 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 234 A C 2.364 179.827 177.584 -0.202 0.000 1.181 234 A CA 2.296 54.120 52.037 -0.354 0.000 0.623 234 A CB -0.888 17.753 19.000 -0.599 0.000 0.818 234 A HN 0.363 nan 8.150 nan 0.000 0.443 235 T N 0.103 114.531 114.554 -0.211 0.000 2.746 235 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 235 T C 1.889 176.539 174.700 -0.083 0.000 1.039 235 T CA 1.729 63.751 62.100 -0.130 0.000 1.142 235 T CB -0.207 68.584 68.868 -0.129 0.000 0.866 235 T HN 0.553 nan 8.240 nan 0.000 0.444 236 K N 0.200 120.551 120.400 -0.082 0.000 2.097 236 K HA -0.043 4.276 4.320 -0.000 0.000 0.206 236 K C 2.625 179.216 176.600 -0.014 0.000 1.049 236 K CA 0.963 57.226 56.287 -0.040 0.000 0.933 236 K CB -0.447 32.034 32.500 -0.031 0.000 0.717 236 K HN 0.303 nan 8.250 nan 0.000 0.442 237 C N 1.029 120.321 119.300 -0.013 0.000 2.440 237 C HA -0.008 4.452 4.460 -0.000 0.000 0.278 237 C C 2.456 177.439 174.990 -0.011 0.000 1.295 237 C CA 0.285 59.311 59.018 0.013 0.000 1.738 237 C CB -0.742 27.017 27.740 0.030 0.000 1.987 237 C HN 0.373 nan 8.230 nan 0.000 0.492 238 I N 0.558 121.111 120.570 -0.028 0.000 2.286 238 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 238 I C 2.251 178.365 176.117 -0.005 0.000 1.115 238 I CA 1.678 62.965 61.300 -0.021 0.000 1.392 238 I CB -0.400 37.584 38.000 -0.027 0.000 1.065 238 I HN 0.330 nan 8.210 nan 0.000 0.418 239 I N 0.401 120.967 120.570 -0.005 0.000 2.315 239 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 239 I C 2.433 178.560 176.117 0.017 0.000 1.117 239 I CA 1.061 62.364 61.300 0.006 0.000 1.404 239 I CB -0.339 37.661 38.000 -0.000 0.000 1.071 239 I HN 0.148 nan 8.210 nan 0.000 0.419 240 K N 0.725 121.135 120.400 0.018 0.000 2.148 240 K HA -0.023 4.297 4.320 -0.000 0.000 0.204 240 K C 1.998 178.624 176.600 0.043 0.000 1.050 240 K CA 1.210 57.516 56.287 0.032 0.000 0.942 240 K CB -0.239 32.282 32.500 0.035 0.000 0.724 240 K HN 0.366 nan 8.250 nan 0.000 0.446 241 I N 0.409 120.990 120.570 0.018 0.000 2.252 241 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 241 I C 2.133 178.296 176.117 0.077 0.000 1.102 241 I CA 0.714 62.034 61.300 0.033 0.000 1.385 241 I CB -0.120 37.870 38.000 -0.016 0.000 1.064 241 I HN -0.175 nan 8.210 nan 0.000 0.414 242 V N 0.589 120.522 119.914 0.031 0.000 2.343 242 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 242 V C 2.432 178.521 176.094 -0.007 0.000 1.051 242 V CA 2.049 64.352 62.300 0.005 0.000 1.036 242 V CB -0.667 31.174 31.823 0.030 0.000 0.654 242 V HN 0.479 nan 8.190 nan 0.000 0.451 243 E N -0.235 119.985 120.200 0.034 0.000 2.058 243 E HA -0.291 4.059 4.350 -0.000 0.000 0.194 243 E C 2.102 178.729 176.600 0.045 0.000 0.997 243 E CA 1.927 58.350 56.400 0.039 0.000 0.801 243 E CB -0.224 29.507 29.700 0.052 0.000 0.746 243 E HN 0.606 nan 8.360 nan 0.000 0.450 244 F N 0.973 120.870 119.950 -0.087 0.000 2.134 244 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 244 F C 2.022 177.713 175.800 -0.183 0.000 1.097 244 F CA 1.584 59.528 58.000 -0.093 0.000 1.264 244 F CB -0.493 38.469 39.000 -0.062 0.000 1.001 244 F HN 0.059 nan 8.300 nan 0.000 0.479 245 A N 0.667 123.282 122.820 -0.342 0.000 1.933 245 A HA -0.167 4.152 4.320 -0.000 0.000 0.218 245 A C 2.152 179.233 177.584 -0.839 0.000 1.175 245 A CA 1.551 53.075 52.037 -0.855 0.000 0.628 245 A CB -0.582 17.805 19.000 -1.023 0.000 0.814 245 A HN 0.323 nan 8.150 nan 0.000 0.444 246 K N -0.092 120.084 120.400 -0.373 0.000 2.283 246 K HA -0.032 4.288 4.320 -0.000 0.000 0.202 246 K C 1.723 178.279 176.600 -0.073 0.000 1.048 246 K CA 0.981 57.223 56.287 -0.074 0.000 0.948 246 K CB -0.240 32.270 32.500 0.018 0.000 0.742 246 K HN 0.559 nan 8.250 nan 0.000 0.458 247 R N 0.278 120.677 120.500 -0.169 0.000 2.297 247 R HA 0.185 4.525 4.340 -0.000 0.000 0.197 247 R C 0.432 176.620 176.300 -0.186 0.000 0.943 247 R CA -0.089 55.929 56.100 -0.136 0.000 1.038 247 R CB 0.043 30.278 30.300 -0.108 0.000 0.957 247 R HN 0.024 nan 8.270 nan 0.000 0.484 248 L N 3.055 124.102 121.223 -0.293 0.000 2.360 248 L HA 0.208 4.548 4.340 -0.000 0.000 0.276 248 L C -2.109 174.716 176.870 -0.075 0.000 1.121 248 L CA -2.079 52.607 54.840 -0.257 0.000 0.845 248 L CB 0.466 42.303 42.059 -0.370 0.000 1.143 248 L HN -0.304 nan 8.230 nan 0.000 0.452 249 P HA 0.018 nan 4.420 nan 0.000 0.260 249 P C 0.795 178.111 177.300 0.026 0.000 1.185 249 P CA 0.862 63.958 63.100 -0.005 0.000 0.763 249 P CB 0.751 32.444 31.700 -0.012 0.000 0.776 250 G N 3.081 111.906 108.800 0.041 0.000 2.308 250 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.221 250 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.221 250 G C 0.943 175.875 174.900 0.054 0.000 1.032 250 G CA 0.138 45.260 45.100 0.038 0.000 0.623 250 G HN 0.474 nan 8.290 nan 0.000 0.506 251 F N 2.503 122.424 119.950 -0.049 0.000 2.091 251 F HA -0.080 4.447 4.527 -0.000 0.000 0.299 251 F C 2.722 178.502 175.800 -0.033 0.000 1.103 251 F CA 3.032 61.004 58.000 -0.046 0.000 1.228 251 F CB -0.397 38.562 39.000 -0.069 0.000 0.984 251 F HN 0.185 nan 8.300 nan 0.000 0.477 252 T N -0.470 114.142 114.554 0.096 0.000 2.929 252 T HA -0.083 4.267 4.350 -0.000 0.000 0.271 252 T C 1.995 176.658 174.700 -0.063 0.000 1.085 252 T CA 1.132 63.241 62.100 0.014 0.000 1.125 252 T CB -0.890 68.020 68.868 0.071 0.000 0.874 252 T HN 0.471 nan 8.240 nan 0.000 0.494 253 G N 0.577 109.343 108.800 -0.058 0.000 2.572 253 G HA2 0.134 4.094 3.960 -0.000 0.000 0.216 253 G HA3 0.134 4.094 3.960 -0.000 0.000 0.216 253 G C 0.462 175.305 174.900 -0.095 0.000 1.133 253 G CA -0.083 44.981 45.100 -0.059 0.000 0.791 253 G HN 0.286 nan 8.290 nan 0.000 0.538 254 L N 1.662 122.788 121.223 -0.162 0.000 2.464 254 L HA 0.291 4.631 4.340 -0.000 0.000 0.264 254 L C 1.345 178.110 176.870 -0.176 0.000 1.199 254 L CA -0.531 54.193 54.840 -0.193 0.000 0.818 254 L CB 1.188 43.047 42.059 -0.332 0.000 1.102 254 L HN 0.190 nan 8.230 nan 0.000 0.473 255 S N 2.367 117.985 115.700 -0.137 0.000 2.573 255 S HA 0.043 4.513 4.470 -0.000 0.000 0.277 255 S C 1.351 175.874 174.600 -0.128 0.000 1.346 255 S CA -0.446 57.691 58.200 -0.105 0.000 1.034 255 S CB 0.260 63.415 63.200 -0.075 0.000 0.879 255 S HN 0.583 nan 8.310 nan 0.000 0.528 256 I N 1.633 122.149 120.570 -0.091 0.000 2.567 256 I HA -0.130 4.040 4.170 -0.000 0.000 0.257 256 I C 2.325 178.402 176.117 -0.067 0.000 1.184 256 I CA 1.569 62.822 61.300 -0.079 0.000 1.451 256 I CB -1.419 36.556 38.000 -0.042 0.000 1.089 256 I HN 0.917 nan 8.210 nan 0.000 0.441 257 A N 0.114 122.898 122.820 -0.060 0.000 1.929 257 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 257 A C 1.907 179.459 177.584 -0.054 0.000 1.176 257 A CA 1.564 53.575 52.037 -0.043 0.000 0.628 257 A CB -0.441 18.539 19.000 -0.034 0.000 0.816 257 A HN 0.363 nan 8.150 nan 0.000 0.444 258 D N -0.245 120.103 120.400 -0.087 0.000 2.117 258 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 258 D C 2.206 178.423 176.300 -0.139 0.000 0.982 258 D CA 1.285 55.224 54.000 -0.103 0.000 0.828 258 D CB -0.433 40.288 40.800 -0.131 0.000 0.967 258 D HN 0.581 nan 8.370 nan 0.000 0.464 259 Q N 0.081 119.734 119.800 -0.246 0.000 2.096 259 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 259 Q C 2.439 178.459 176.000 0.034 0.000 0.982 259 Q CA 0.926 56.532 55.803 -0.329 0.000 0.850 259 Q CB -0.066 28.431 28.738 -0.402 0.000 0.901 259 Q HN 0.370 nan 8.270 nan 0.000 0.422 260 I N 0.108 120.688 120.570 0.016 0.000 2.202 260 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 260 I C 2.227 178.377 176.117 0.055 0.000 1.091 260 I CA 1.126 62.459 61.300 0.055 0.000 1.368 260 I CB -0.432 37.584 38.000 0.027 0.000 1.058 260 I HN 0.183 nan 8.210 nan 0.000 0.410 261 T N 1.513 116.083 114.554 0.026 0.000 2.720 261 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 261 T C 1.965 176.695 174.700 0.050 0.000 1.037 261 T CA 1.318 63.433 62.100 0.026 0.000 1.144 261 T CB -0.279 68.592 68.868 0.004 0.000 0.864 261 T HN 0.237 nan 8.240 nan 0.000 0.444 262 L N 0.080 121.350 121.223 0.078 0.000 2.027 262 L HA -0.015 4.325 4.340 -0.000 0.000 0.206 262 L C 2.503 179.456 176.870 0.138 0.000 1.074 262 L CA 1.085 56.000 54.840 0.125 0.000 0.745 262 L CB -0.518 41.673 42.059 0.221 0.000 0.898 262 L HN 0.254 nan 8.230 nan 0.000 0.433 263 L N -0.522 120.804 121.223 0.172 0.000 2.017 263 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 263 L C 2.820 179.734 176.870 0.073 0.000 1.073 263 L CA 1.230 56.146 54.840 0.127 0.000 0.745 263 L CB -0.501 41.645 42.059 0.145 0.000 0.894 263 L HN 0.196 nan 8.230 nan 0.000 0.432 264 K N 0.045 120.483 120.400 0.063 0.000 2.020 264 K HA -0.223 4.097 4.320 -0.000 0.000 0.212 264 K C 2.106 178.724 176.600 0.030 0.000 1.050 264 K CA 1.836 58.146 56.287 0.039 0.000 0.929 264 K CB -0.460 32.059 32.500 0.032 0.000 0.714 264 K HN 0.335 nan 8.250 nan 0.000 0.443 265 A N 0.676 123.516 122.820 0.034 0.000 1.968 265 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 265 A C 2.029 179.625 177.584 0.020 0.000 1.169 265 A CA 1.725 53.776 52.037 0.024 0.000 0.638 265 A CB -0.153 18.862 19.000 0.025 0.000 0.812 265 A HN 0.331 nan 8.150 nan 0.000 0.446 266 A N -2.335 120.504 122.820 0.031 0.000 2.390 266 A HA 0.258 4.578 4.320 -0.000 0.000 0.232 266 A C 1.742 179.332 177.584 0.010 0.000 1.233 266 A CA 0.621 52.671 52.037 0.022 0.000 0.907 266 A CB -0.984 18.039 19.000 0.039 0.000 0.967 266 A HN 0.519 nan 8.150 nan 0.000 0.512 267 C N -0.935 118.372 119.300 0.011 0.000 2.453 267 C HA -0.021 4.439 4.460 -0.000 0.000 0.277 267 C C 2.380 177.359 174.990 -0.018 0.000 1.262 267 C CA 1.327 60.344 59.018 -0.001 0.000 1.718 267 C CB -1.104 26.640 27.740 0.006 0.000 2.031 267 C HN 0.649 nan 8.230 nan 0.000 0.480 268 L N 0.346 121.559 121.223 -0.016 0.000 2.093 268 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 268 L C 2.112 178.957 176.870 -0.042 0.000 1.085 268 L CA 2.072 56.898 54.840 -0.023 0.000 0.755 268 L CB -0.681 41.365 42.059 -0.022 0.000 0.904 268 L HN 0.386 nan 8.230 nan 0.000 0.435 269 D N 0.159 120.532 120.400 -0.045 0.000 2.092 269 D HA -0.224 4.416 4.640 -0.000 0.000 0.193 269 D C 2.125 178.385 176.300 -0.068 0.000 0.994 269 D CA 1.487 55.450 54.000 -0.062 0.000 0.828 269 D CB -0.117 40.658 40.800 -0.042 0.000 0.963 269 D HN 0.307 nan 8.370 nan 0.000 0.450 270 I N -0.039 120.492 120.570 -0.064 0.000 2.286 270 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 270 I C 2.040 178.077 176.117 -0.133 0.000 1.115 270 I CA 0.342 61.578 61.300 -0.107 0.000 1.392 270 I CB -0.111 37.824 38.000 -0.109 0.000 1.065 270 I HN 0.039 nan 8.210 nan 0.000 0.418 271 L N 0.092 121.263 121.223 -0.087 0.000 2.042 271 L HA -0.217 4.122 4.340 -0.000 0.000 0.210 271 L C 2.468 179.322 176.870 -0.025 0.000 1.076 271 L CA 1.989 56.796 54.840 -0.055 0.000 0.749 271 L CB -0.686 41.365 42.059 -0.014 0.000 0.893 271 L HN 0.210 nan 8.230 nan 0.000 0.432 272 M N -1.783 117.798 119.600 -0.032 0.000 2.132 272 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 272 M C 2.280 178.572 176.300 -0.014 0.000 1.065 272 M CA 1.351 56.634 55.300 -0.028 0.000 1.122 272 M CB -1.217 31.307 32.600 -0.127 0.000 1.365 272 M HN 0.274 nan 8.290 nan 0.000 0.411 273 L N 0.388 121.591 121.223 -0.033 0.000 2.093 273 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 273 L C 2.482 179.314 176.870 -0.063 0.000 1.085 273 L CA 1.707 56.559 54.840 0.019 0.000 0.755 273 L CB -0.493 41.553 42.059 -0.023 0.000 0.904 273 L HN 0.162 nan 8.230 nan 0.000 0.435 274 R N -0.714 119.670 120.500 -0.192 0.000 2.070 274 R HA -0.150 4.190 4.340 -0.000 0.000 0.233 274 R C 2.220 178.509 176.300 -0.018 0.000 1.137 274 R CA 1.818 57.690 56.100 -0.379 0.000 0.945 274 R CB -0.677 29.241 30.300 -0.638 0.000 0.845 274 R HN 0.338 nan 8.270 nan 0.000 0.430 275 I N 0.495 121.072 120.570 0.011 0.000 2.493 275 I HA -0.233 3.937 4.170 -0.000 0.000 0.254 275 I C 1.807 177.901 176.117 -0.038 0.000 1.160 275 I CA 1.129 62.421 61.300 -0.014 0.000 1.445 275 I CB -0.076 37.908 38.000 -0.028 0.000 1.086 275 I HN 0.203 nan 8.210 nan 0.000 0.433 276 C N 0.061 119.366 119.300 0.008 0.000 2.446 276 C HA -0.066 4.394 4.460 -0.000 0.000 0.279 276 C C 2.654 177.670 174.990 0.044 0.000 1.366 276 C CA 1.292 60.315 59.018 0.009 0.000 1.763 276 C CB -1.606 26.220 27.740 0.143 0.000 1.929 276 C HN 0.668 nan 8.230 nan 0.000 0.509 277 T N -1.982 112.623 114.554 0.085 0.000 3.160 277 T HA 0.019 4.369 4.350 -0.000 0.000 0.257 277 T C 1.364 176.144 174.700 0.133 0.000 1.147 277 T CA 0.725 62.897 62.100 0.120 0.000 1.064 277 T CB -0.277 68.695 68.868 0.172 0.000 0.949 277 T HN 0.383 nan 8.240 nan 0.000 0.526 278 R N 0.428 120.989 120.500 0.102 0.000 2.515 278 R HA 0.247 4.587 4.340 -0.000 0.000 0.294 278 R C -0.677 175.630 176.300 0.012 0.000 1.021 278 R CA -0.388 55.729 56.100 0.028 0.000 1.081 278 R CB -0.410 29.871 30.300 -0.031 0.000 1.263 278 R HN 0.515 nan 8.270 nan 0.000 0.557 279 Y N 1.063 121.294 120.300 -0.114 0.000 2.316 279 Y HA 0.145 4.694 4.550 -0.000 0.000 0.331 279 Y C -0.262 175.596 175.900 -0.071 0.000 1.083 279 Y CA -0.236 57.782 58.100 -0.138 0.000 1.206 279 Y CB 1.133 39.495 38.460 -0.163 0.000 1.195 279 Y HN -0.166 nan 8.280 nan 0.000 0.497 280 T N 9.737 124.021 114.554 -0.450 0.000 2.947 280 T HA 0.186 4.536 4.350 -0.000 0.000 0.337 280 T C -1.828 172.418 174.700 -0.756 0.000 1.139 280 T CA -1.254 60.591 62.100 -0.426 0.000 0.992 280 T CB 1.071 69.816 68.868 -0.206 0.000 1.043 280 T HN 0.540 nan 8.240 nan 0.000 0.498 281 P HA -0.178 nan 4.420 nan 0.000 0.216 281 P C 1.356 178.487 177.300 -0.283 0.000 1.150 281 P CA 1.138 63.819 63.100 -0.699 0.000 0.843 281 P CB 0.547 32.059 31.700 -0.313 0.000 0.787 282 E N -0.080 120.002 120.200 -0.196 0.000 2.047 282 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 282 E C 2.095 178.651 176.600 -0.073 0.000 0.987 282 E CA 1.162 57.503 56.400 -0.099 0.000 0.799 282 E CB -0.250 29.405 29.700 -0.074 0.000 0.752 282 E HN 0.339 nan 8.360 nan 0.000 0.449 283 Q N 0.225 119.972 119.800 -0.088 0.000 2.378 283 Q HA -0.050 4.290 4.340 -0.000 0.000 0.205 283 Q C 0.035 176.034 176.000 -0.001 0.000 0.954 283 Q CA 0.553 56.333 55.803 -0.039 0.000 0.901 283 Q CB -0.226 28.492 28.738 -0.033 0.000 0.981 283 Q HN 0.223 nan 8.270 nan 0.000 0.483 284 D N 0.922 121.310 120.400 -0.019 0.000 2.746 284 D HA -0.127 4.513 4.640 -0.000 0.000 0.241 284 D C -0.826 175.664 176.300 0.317 0.000 1.140 284 D CA 1.176 55.282 54.000 0.177 0.000 0.707 284 D CB -0.798 40.103 40.800 0.169 0.000 1.034 284 D HN 0.429 nan 8.370 nan 0.000 0.423 285 T N -2.211 112.473 114.554 0.216 0.000 2.831 285 T HA 0.805 5.155 4.350 -0.000 0.000 0.287 285 T C 0.108 174.904 174.700 0.161 0.000 1.070 285 T CA -1.140 61.099 62.100 0.232 0.000 1.010 285 T CB 1.722 70.645 68.868 0.091 0.000 1.264 285 T HN 0.115 nan 8.240 nan 0.000 0.532 286 M N 1.349 120.986 119.600 0.061 0.000 2.267 286 M HA 0.384 4.864 4.480 -0.000 0.000 0.289 286 M C -1.139 175.061 176.300 -0.167 0.000 1.043 286 M CA -0.556 54.671 55.300 -0.121 0.000 0.928 286 M CB 2.780 35.184 32.600 -0.327 0.000 1.613 286 M HN 0.741 nan 8.290 nan 0.000 0.450 287 T N 3.007 117.443 114.554 -0.196 0.000 2.829 287 T HA 0.630 4.980 4.350 -0.000 0.000 0.282 287 T C -0.530 174.008 174.700 -0.269 0.000 0.990 287 T CA -0.211 61.807 62.100 -0.138 0.000 1.028 287 T CB 0.607 69.436 68.868 -0.065 0.000 0.951 287 T HN 0.234 nan 8.240 nan 0.000 0.460 288 F N 0.529 120.488 119.950 0.015 0.000 2.410 288 F HA 0.331 4.858 4.527 -0.000 0.000 0.324 288 F C 2.011 177.808 175.800 -0.005 0.000 1.093 288 F CA -0.816 57.208 58.000 0.041 0.000 1.028 288 F CB 0.600 39.639 39.000 0.065 0.000 1.309 288 F HN 0.466 nan 8.300 nan 0.000 0.499 289 S N -0.086 115.724 115.700 0.183 0.000 2.469 289 S HA -0.149 4.321 4.470 -0.000 0.000 0.238 289 S C 1.321 175.959 174.600 0.063 0.000 0.998 289 S CA 1.254 59.479 58.200 0.043 0.000 0.957 289 S CB -0.465 62.748 63.200 0.022 0.000 0.764 289 S HN 0.714 nan 8.310 nan 0.000 0.514 290 D N -0.472 120.012 120.400 0.139 0.000 2.349 290 D HA 0.184 4.823 4.640 -0.000 0.000 0.214 290 D C 1.241 177.689 176.300 0.247 0.000 1.063 290 D CA 0.838 54.930 54.000 0.154 0.000 0.847 290 D CB -0.021 40.882 40.800 0.171 0.000 0.933 290 D HN 0.401 nan 8.370 nan 0.000 0.513 291 G N 0.620 109.547 108.800 0.211 0.000 2.201 291 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.212 291 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.212 291 G C -0.000 174.922 174.900 0.037 0.000 0.994 291 G CA -0.017 45.208 45.100 0.207 0.000 0.644 291 G HN 0.392 nan 8.290 nan 0.000 0.508 292 L N 2.939 124.117 121.223 -0.074 0.000 2.584 292 L HA 0.523 4.863 4.340 -0.000 0.000 0.272 292 L C 0.227 177.073 176.870 -0.039 0.000 1.195 292 L CA 1.121 55.688 54.840 -0.455 0.000 0.920 292 L CB 0.482 42.417 42.059 -0.207 0.000 1.173 292 L HN 0.126 nan 8.230 nan 0.000 0.489 293 T N 7.174 121.636 114.554 -0.153 0.000 2.821 293 T HA 0.441 4.791 4.350 -0.000 0.000 0.307 293 T C -0.125 174.605 174.700 0.050 0.000 1.034 293 T CA -0.364 61.742 62.100 0.009 0.000 0.953 293 T CB 0.211 69.064 68.868 -0.025 0.000 0.968 293 T HN 0.387 nan 8.240 nan 0.000 0.462 294 L N 4.488 125.818 121.223 0.177 0.000 2.289 294 L HA 0.467 4.807 4.340 -0.000 0.000 0.285 294 L C 0.657 177.634 176.870 0.177 0.000 1.049 294 L CA -1.163 53.782 54.840 0.175 0.000 0.804 294 L CB 1.025 43.246 42.059 0.270 0.000 1.195 294 L HN 0.631 nan 8.230 nan 0.000 0.428 295 N N 2.351 121.127 118.700 0.126 0.000 2.347 295 N HA 0.089 4.829 4.740 -0.000 0.000 0.253 295 N C 0.726 176.306 175.510 0.117 0.000 1.274 295 N CA -0.514 52.610 53.050 0.123 0.000 0.941 295 N CB 0.541 39.061 38.487 0.056 0.000 1.200 295 N HN 0.457 nan 8.380 nan 0.000 0.514 296 R N -0.760 119.732 120.500 -0.013 0.000 2.103 296 R HA -0.152 4.188 4.340 -0.000 0.000 0.242 296 R C 1.192 177.396 176.300 -0.160 0.000 1.142 296 R CA 2.068 57.963 56.100 -0.341 0.000 0.960 296 R CB -0.645 29.208 30.300 -0.745 0.000 0.858 296 R HN 0.750 nan 8.270 nan 0.000 0.439 297 T N 0.781 115.278 114.554 -0.095 0.000 2.720 297 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 297 T C 1.734 176.454 174.700 0.032 0.000 1.037 297 T CA 1.575 63.641 62.100 -0.056 0.000 1.144 297 T CB -0.124 68.710 68.868 -0.057 0.000 0.864 297 T HN 0.436 nan 8.240 nan 0.000 0.444 298 Q N -0.115 119.713 119.800 0.046 0.000 2.119 298 Q HA 0.010 4.350 4.340 -0.000 0.000 0.201 298 Q C 2.419 178.479 176.000 0.099 0.000 0.972 298 Q CA 0.959 56.806 55.803 0.074 0.000 0.847 298 Q CB -0.158 28.623 28.738 0.072 0.000 0.903 298 Q HN 0.394 nan 8.270 nan 0.000 0.433 299 M N -0.160 119.503 119.600 0.104 0.000 2.117 299 M HA -0.183 4.297 4.480 -0.000 0.000 0.262 299 M C 2.164 178.541 176.300 0.129 0.000 1.065 299 M CA 1.542 56.880 55.300 0.064 0.000 1.114 299 M CB -1.158 31.426 32.600 -0.026 0.000 1.361 299 M HN 0.357 nan 8.290 nan 0.000 0.408 300 H N 0.959 120.047 119.070 0.030 0.000 2.293 300 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 300 H C 1.346 176.699 175.328 0.042 0.000 1.082 300 H CA 1.749 57.828 56.048 0.052 0.000 1.308 300 H CB -0.045 29.701 29.762 -0.026 0.000 1.375 300 H HN 0.311 nan 8.280 nan 0.000 0.495 301 N N 0.847 119.654 118.700 0.179 0.000 2.396 301 N HA -0.048 4.692 4.740 -0.000 0.000 0.180 301 N C 1.852 177.391 175.510 0.049 0.000 1.028 301 N CA 0.923 54.033 53.050 0.100 0.000 0.893 301 N CB -0.369 38.180 38.487 0.103 0.000 0.967 301 N HN 0.430 nan 8.380 nan 0.000 0.440 302 A N -0.367 122.492 122.820 0.064 0.000 2.066 302 A HA 0.339 4.659 4.320 -0.000 0.000 0.218 302 A C 1.721 179.366 177.584 0.101 0.000 1.157 302 A CA 1.564 53.652 52.037 0.085 0.000 0.670 302 A CB -0.068 18.932 19.000 0.000 0.000 0.804 302 A HN 0.370 nan 8.150 nan 0.000 0.453 303 G N -2.685 106.097 108.800 -0.029 0.000 3.465 303 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.219 303 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.219 303 G C 0.711 175.486 174.900 -0.207 0.000 0.984 303 G CA 0.236 45.258 45.100 -0.129 0.000 0.864 303 G HN 0.196 nan 8.290 nan 0.000 0.485 304 F N 2.306 122.110 119.950 -0.242 0.000 2.236 304 F HA 0.197 4.723 4.527 -0.000 0.000 0.302 304 F C 2.521 178.205 175.800 -0.194 0.000 1.073 304 F CA 2.274 60.183 58.000 -0.152 0.000 1.336 304 F CB -0.515 38.453 39.000 -0.052 0.000 1.040 304 F HN 0.625 nan 8.300 nan 0.000 0.507 305 G N 1.078 109.717 108.800 -0.267 0.000 2.652 305 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.318 305 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.318 305 G C -1.316 173.533 174.900 -0.085 0.000 1.295 305 G CA 0.351 45.198 45.100 -0.422 0.000 0.999 305 G HN 0.234 nan 8.290 nan 0.000 0.548 306 P HA 0.045 nan 4.420 nan 0.000 0.239 306 P C 1.643 178.995 177.300 0.085 0.000 1.184 306 P CA 1.162 64.305 63.100 0.072 0.000 0.760 306 P CB 0.055 31.778 31.700 0.037 0.000 0.884 307 L N -0.660 120.622 121.223 0.099 0.000 2.554 307 L HA 0.137 4.477 4.340 -0.000 0.000 0.225 307 L C 1.977 178.988 176.870 0.235 0.000 1.104 307 L CA 1.142 56.066 54.840 0.139 0.000 0.866 307 L CB -1.138 40.991 42.059 0.117 0.000 1.047 307 L HN -0.178 nan 8.230 nan 0.000 0.468 308 T N -0.209 114.503 114.554 0.263 0.000 2.597 308 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 308 T C 1.360 176.190 174.700 0.218 0.000 1.053 308 T CA 2.049 64.303 62.100 0.257 0.000 1.165 308 T CB -0.346 68.624 68.868 0.170 0.000 0.863 308 T HN 0.377 nan 8.240 nan 0.000 0.427 309 D N 0.876 121.342 120.400 0.111 0.000 2.178 309 D HA -0.003 4.637 4.640 -0.000 0.000 0.201 309 D C 2.180 178.561 176.300 0.135 0.000 0.980 309 D CA 0.635 54.679 54.000 0.074 0.000 0.842 309 D CB -0.344 40.470 40.800 0.022 0.000 0.948 309 D HN 0.315 nan 8.370 nan 0.000 0.472 310 L N 0.313 121.617 121.223 0.135 0.000 2.056 310 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 310 L C 2.559 179.523 176.870 0.157 0.000 1.078 310 L CA 0.539 55.455 54.840 0.127 0.000 0.749 310 L CB -0.257 41.861 42.059 0.098 0.000 0.901 310 L HN -0.070 nan 8.230 nan 0.000 0.433 311 V N -0.349 119.674 119.914 0.181 0.000 2.255 311 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 311 V C 2.264 178.392 176.094 0.058 0.000 1.051 311 V CA 2.054 64.439 62.300 0.142 0.000 1.018 311 V CB -0.588 31.342 31.823 0.178 0.000 0.641 311 V HN 0.226 nan 8.190 nan 0.000 0.445 312 F N 0.507 120.393 119.950 -0.107 0.000 2.216 312 F HA -0.139 4.387 4.527 -0.000 0.000 0.300 312 F C 2.308 177.947 175.800 -0.268 0.000 1.085 312 F CA 1.393 59.233 58.000 -0.265 0.000 1.326 312 F CB -0.673 38.210 39.000 -0.196 0.000 1.027 312 F HN 0.115 nan 8.300 nan 0.000 0.497 313 A N -1.281 121.587 122.820 0.080 0.000 2.016 313 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 313 A C 1.956 179.556 177.584 0.028 0.000 1.162 313 A CA 0.645 52.707 52.037 0.041 0.000 0.662 313 A CB -1.088 17.956 19.000 0.074 0.000 0.812 313 A HN 0.401 nan 8.150 nan 0.000 0.450 314 F N 0.886 120.788 119.950 -0.080 0.000 2.163 314 F HA 0.092 4.619 4.527 -0.000 0.000 0.297 314 F C 2.378 178.104 175.800 -0.123 0.000 1.094 314 F CA 1.054 59.008 58.000 -0.075 0.000 1.290 314 F CB -0.235 38.733 39.000 -0.054 0.000 1.017 314 F HN 0.222 nan 8.300 nan 0.000 0.483 315 A N 0.369 123.105 122.820 -0.139 0.000 1.930 315 A HA 0.019 4.339 4.320 -0.000 0.000 0.217 315 A C 2.458 179.866 177.584 -0.293 0.000 1.175 315 A CA 1.492 53.351 52.037 -0.297 0.000 0.627 315 A CB -1.762 16.926 19.000 -0.520 0.000 0.815 315 A HN 0.499 nan 8.150 nan 0.000 0.443 316 G N -0.942 107.674 108.800 -0.307 0.000 2.480 316 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 316 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 316 G C 1.398 176.256 174.900 -0.070 0.000 1.200 316 G CA 1.140 46.197 45.100 -0.072 0.000 0.782 316 G HN 0.454 nan 8.290 nan 0.000 0.554 317 Q N -0.496 119.221 119.800 -0.139 0.000 2.561 317 Q HA 0.118 4.458 4.340 -0.000 0.000 0.217 317 Q C 2.122 177.984 176.000 -0.230 0.000 0.980 317 Q CA 0.300 56.010 55.803 -0.155 0.000 0.927 317 Q CB -0.080 28.569 28.738 -0.149 0.000 0.980 317 Q HN 0.486 nan 8.270 nan 0.000 0.525 318 L N -1.454 119.597 121.223 -0.286 0.000 2.298 318 L HA 0.081 4.421 4.340 -0.000 0.000 0.209 318 L C 1.413 178.216 176.870 -0.112 0.000 1.084 318 L CA 0.861 55.537 54.840 -0.273 0.000 0.816 318 L CB -0.038 41.817 42.059 -0.341 0.000 0.967 318 L HN 0.190 nan 8.230 nan 0.000 0.460 319 L N 0.253 121.445 121.223 -0.051 0.000 1.990 319 L HA -0.208 4.131 4.340 -0.000 0.000 0.213 319 L C -0.192 176.675 176.870 -0.005 0.000 1.072 319 L CA 1.657 56.500 54.840 0.004 0.000 0.755 319 L CB -2.073 40.018 42.059 0.053 0.000 0.889 319 L HN 0.218 nan 8.230 nan 0.000 0.432 320 P HA -0.189 nan 4.420 nan 0.000 0.218 320 P C 1.516 178.814 177.300 -0.004 0.000 1.146 320 P CA 1.174 64.270 63.100 -0.007 0.000 0.820 320 P CB 0.031 31.724 31.700 -0.011 0.000 0.778 321 L N -0.809 120.406 121.223 -0.014 0.000 2.376 321 L HA -0.039 4.301 4.340 -0.000 0.000 0.219 321 L C 0.810 177.689 176.870 0.014 0.000 1.133 321 L CA 0.971 55.811 54.840 -0.000 0.000 0.816 321 L CB -1.401 40.649 42.059 -0.016 0.000 0.933 321 L HN 0.055 nan 8.230 nan 0.000 0.449 322 E N -0.343 119.864 120.200 0.011 0.000 2.238 322 E HA -0.272 4.078 4.350 -0.000 0.000 0.219 322 E C 0.142 176.764 176.600 0.037 0.000 1.275 322 E CA 0.130 56.543 56.400 0.022 0.000 0.714 322 E CB -1.545 28.167 29.700 0.020 0.000 1.154 322 E HN 0.488 nan 8.360 nan 0.000 0.363 323 M N 1.271 120.893 119.600 0.037 0.000 2.232 323 M HA 0.060 4.540 4.480 -0.000 0.000 0.321 323 M C 0.800 177.139 176.300 0.066 0.000 1.101 323 M CA 0.401 55.734 55.300 0.055 0.000 1.181 323 M CB 0.313 32.933 32.600 0.034 0.000 1.432 323 M HN 0.108 nan 8.290 nan 0.000 0.457 324 D N -0.183 120.271 120.400 0.091 0.000 2.525 324 D HA 0.238 4.878 4.640 -0.000 0.000 0.249 324 D C -0.071 176.266 176.300 0.062 0.000 1.072 324 D CA -0.615 53.442 54.000 0.095 0.000 1.067 324 D CB 0.374 41.257 40.800 0.138 0.000 1.282 324 D HN 0.426 nan 8.370 nan 0.000 0.587 325 D N -0.479 119.971 120.400 0.083 0.000 2.149 325 D HA -0.212 4.427 4.640 -0.000 0.000 0.194 325 D C 1.895 178.173 176.300 -0.037 0.000 1.001 325 D CA 2.822 56.880 54.000 0.097 0.000 0.849 325 D CB -0.757 40.149 40.800 0.177 0.000 0.939 325 D HN 0.671 nan 8.370 nan 0.000 0.449 326 T N -0.975 113.537 114.554 -0.071 0.000 2.857 326 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 326 T C 1.759 176.304 174.700 -0.258 0.000 1.048 326 T CA 1.225 63.187 62.100 -0.231 0.000 1.139 326 T CB -0.072 68.499 68.868 -0.494 0.000 0.874 326 T HN 0.126 nan 8.240 nan 0.000 0.455 327 E N 0.240 120.356 120.200 -0.139 0.000 2.107 327 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 327 E C 2.372 178.922 176.600 -0.083 0.000 0.982 327 E CA 1.480 57.859 56.400 -0.034 0.000 0.809 327 E CB -0.135 29.630 29.700 0.109 0.000 0.756 327 E HN 0.490 nan 8.360 nan 0.000 0.459 328 T N -0.094 114.361 114.554 -0.165 0.000 2.857 328 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 328 T C 1.819 176.262 174.700 -0.429 0.000 1.048 328 T CA 1.084 63.023 62.100 -0.269 0.000 1.139 328 T CB -0.348 68.339 68.868 -0.302 0.000 0.874 328 T HN 0.348 nan 8.240 nan 0.000 0.455 329 G N 1.292 109.767 108.800 -0.543 0.000 2.404 329 G HA2 -0.095 3.864 3.960 -0.000 0.000 0.215 329 G HA3 -0.095 3.864 3.960 -0.000 0.000 0.215 329 G C 1.494 176.404 174.900 0.017 0.000 1.174 329 G CA 0.372 45.272 45.100 -0.334 0.000 0.780 329 G HN 0.412 nan 8.290 nan 0.000 0.537 330 L N -0.006 121.201 121.223 -0.027 0.000 2.017 330 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 330 L C 2.779 179.677 176.870 0.047 0.000 1.073 330 L CA 0.505 55.361 54.840 0.027 0.000 0.745 330 L CB -0.386 41.675 42.059 0.003 0.000 0.894 330 L HN 0.138 nan 8.230 nan 0.000 0.432 331 L N -0.601 120.627 121.223 0.009 0.000 2.042 331 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 331 L C 2.588 179.465 176.870 0.011 0.000 1.076 331 L CA 1.853 56.698 54.840 0.009 0.000 0.749 331 L CB -0.441 41.608 42.059 -0.018 0.000 0.893 331 L HN 0.292 nan 8.230 nan 0.000 0.432 332 S N -0.193 115.501 115.700 -0.010 0.000 2.383 332 S HA -0.105 4.365 4.470 -0.000 0.000 0.227 332 S C 2.051 176.744 174.600 0.156 0.000 1.026 332 S CA 1.086 59.295 58.200 0.015 0.000 0.981 332 S CB -0.152 62.966 63.200 -0.137 0.000 0.818 332 S HN 0.623 nan 8.310 nan 0.000 0.472 333 A N 1.318 124.273 122.820 0.224 0.000 1.898 333 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 333 A C 2.019 179.657 177.584 0.089 0.000 1.181 333 A CA 1.091 53.221 52.037 0.155 0.000 0.620 333 A CB -0.636 18.409 19.000 0.076 0.000 0.819 333 A HN 0.489 nan 8.150 nan 0.000 0.442 334 I N -0.723 119.893 120.570 0.076 0.000 2.286 334 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 334 I C 2.356 178.503 176.117 0.050 0.000 1.115 334 I CA 0.907 62.243 61.300 0.060 0.000 1.392 334 I CB -0.369 37.664 38.000 0.055 0.000 1.065 334 I HN 0.362 nan 8.210 nan 0.000 0.418 335 C N -0.016 119.312 119.300 0.047 0.000 2.435 335 C HA -0.099 4.361 4.460 -0.000 0.000 0.279 335 C C 2.680 177.700 174.990 0.051 0.000 1.321 335 C CA 0.405 59.444 59.018 0.035 0.000 1.752 335 C CB -0.764 26.988 27.740 0.020 0.000 1.959 335 C HN 0.475 nan 8.230 nan 0.000 0.500 336 L N 0.676 121.943 121.223 0.074 0.000 2.034 336 L HA 0.179 4.519 4.340 -0.000 0.000 0.203 336 L C 0.919 177.857 176.870 0.114 0.000 1.074 336 L CA 1.688 56.585 54.840 0.094 0.000 0.748 336 L CB -0.342 41.772 42.059 0.090 0.000 0.905 336 L HN 0.104 nan 8.230 nan 0.000 0.439 337 I N 1.249 121.884 120.570 0.108 0.000 2.349 337 I HA 0.004 4.174 4.170 -0.000 0.000 0.302 337 I C -0.354 175.806 176.117 0.072 0.000 1.180 337 I CA 0.268 61.634 61.300 0.110 0.000 1.405 337 I CB -1.368 36.692 38.000 0.100 0.000 1.474 337 I HN 0.207 nan 8.210 nan 0.000 0.632 338 C N 4.457 123.795 119.300 0.064 0.000 2.364 338 C HA 0.630 5.090 4.460 -0.000 0.000 0.324 338 C C 1.595 176.604 174.990 0.031 0.000 1.234 338 C CA -0.464 58.579 59.018 0.042 0.000 1.417 338 C CB 0.738 28.501 27.740 0.037 0.000 2.101 338 C HN 0.928 nan 8.230 nan 0.000 0.466 339 G N 3.027 111.840 108.800 0.023 0.000 2.572 339 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.216 339 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.216 339 G C 1.151 176.058 174.900 0.010 0.000 1.133 339 G CA 1.097 46.206 45.100 0.014 0.000 0.791 339 G HN 0.920 nan 8.290 nan 0.000 0.538 340 D N 0.415 120.822 120.400 0.011 0.000 2.352 340 D HA -0.024 4.616 4.640 -0.000 0.000 0.232 340 D C 0.780 177.084 176.300 0.007 0.000 1.055 340 D CA -0.193 53.811 54.000 0.007 0.000 0.891 340 D CB -0.068 40.736 40.800 0.006 0.000 0.897 340 D HN -0.017 nan 8.370 nan 0.000 0.529 341 R N 0.190 120.696 120.500 0.010 0.000 2.774 341 R HA 0.191 4.531 4.340 -0.000 0.000 0.269 341 R C 1.696 177.998 176.300 0.005 0.000 1.068 341 R CA -0.207 55.899 56.100 0.010 0.000 1.180 341 R CB 0.275 30.585 30.300 0.016 0.000 1.077 341 R HN 0.157 nan 8.270 nan 0.000 0.513 342 M N 0.611 120.213 119.600 0.004 0.000 2.062 342 M HA -0.117 4.363 4.480 -0.000 0.000 0.259 342 M C 0.310 176.609 176.300 -0.001 0.000 1.076 342 M CA 1.743 57.044 55.300 0.001 0.000 1.122 342 M CB -0.144 32.456 32.600 0.001 0.000 1.312 342 M HN 0.335 nan 8.290 nan 0.000 0.412 343 D N 1.379 121.779 120.400 -0.001 0.000 2.538 343 D HA 0.268 4.908 4.640 -0.000 0.000 0.234 343 D C -0.137 176.157 176.300 -0.009 0.000 1.191 343 D CA 0.148 54.145 54.000 -0.005 0.000 0.828 343 D CB -0.183 40.615 40.800 -0.004 0.000 0.981 343 D HN 0.280 nan 8.370 nan 0.000 0.490 344 L N 0.940 122.157 121.223 -0.009 0.000 2.416 344 L HA 0.065 4.405 4.340 -0.000 0.000 0.272 344 L C 1.638 178.498 176.870 -0.018 0.000 1.161 344 L CA 0.026 54.857 54.840 -0.016 0.000 0.845 344 L CB 1.060 43.112 42.059 -0.013 0.000 1.119 344 L HN -0.071 nan 8.230 nan 0.000 0.464 345 E N 1.587 121.772 120.200 -0.025 0.000 2.250 345 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 345 E C -0.118 176.469 176.600 -0.023 0.000 0.986 345 E CA 0.693 57.079 56.400 -0.023 0.000 0.849 345 E CB 0.330 30.013 29.700 -0.028 0.000 0.797 345 E HN 0.587 nan 8.360 nan 0.000 0.482 346 E N 0.819 121.002 120.200 -0.028 0.000 3.374 346 E HA 0.079 4.429 4.350 -0.000 0.000 0.223 346 E C -2.061 174.526 176.600 -0.022 0.000 1.210 346 E CA -1.307 55.077 56.400 -0.026 0.000 0.987 346 E CB 1.246 30.926 29.700 -0.034 0.000 1.322 346 E HN 0.039 nan 8.360 nan 0.000 0.404 347 P HA -0.246 nan 4.420 nan 0.000 0.217 347 P C 1.295 178.592 177.300 -0.006 0.000 1.150 347 P CA 1.272 64.367 63.100 -0.009 0.000 0.832 347 P CB 0.371 32.068 31.700 -0.005 0.000 0.787 348 E N 1.722 121.919 120.200 -0.006 0.000 2.160 348 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 348 E C 1.953 178.551 176.600 -0.004 0.000 0.991 348 E CA 1.392 57.789 56.400 -0.004 0.000 0.810 348 E CB -0.778 28.919 29.700 -0.004 0.000 0.742 348 E HN 0.298 nan 8.360 nan 0.000 0.466 349 K N 0.899 121.293 120.400 -0.010 0.000 2.167 349 K HA -0.012 4.308 4.320 -0.000 0.000 0.203 349 K C 2.177 178.771 176.600 -0.009 0.000 1.052 349 K CA 0.921 57.201 56.287 -0.013 0.000 0.956 349 K CB 0.214 32.700 32.500 -0.024 0.000 0.735 349 K HN 0.030 nan 8.250 nan 0.000 0.451 350 V N 1.986 121.894 119.914 -0.009 0.000 2.427 350 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 350 V C 1.686 177.789 176.094 0.016 0.000 1.051 350 V CA 1.847 64.149 62.300 0.003 0.000 1.048 350 V CB -0.455 31.370 31.823 0.002 0.000 0.666 350 V HN 0.349 nan 8.190 nan 0.000 0.456 351 D N 0.297 120.705 120.400 0.013 0.000 2.123 351 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 351 D C 2.225 178.537 176.300 0.020 0.000 0.992 351 D CA 1.085 55.096 54.000 0.018 0.000 0.833 351 D CB -0.173 40.635 40.800 0.014 0.000 0.954 351 D HN 0.333 nan 8.370 nan 0.000 0.455 352 K N 0.604 121.012 120.400 0.014 0.000 2.097 352 K HA -0.041 4.279 4.320 -0.000 0.000 0.206 352 K C 2.380 178.991 176.600 0.018 0.000 1.049 352 K CA 0.188 56.483 56.287 0.014 0.000 0.933 352 K CB -0.445 32.059 32.500 0.007 0.000 0.717 352 K HN 0.273 nan 8.250 nan 0.000 0.442 353 L N 0.844 122.078 121.223 0.019 0.000 2.093 353 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 353 L C 2.794 179.684 176.870 0.034 0.000 1.085 353 L CA 1.140 55.995 54.840 0.026 0.000 0.755 353 L CB -0.283 41.797 42.059 0.034 0.000 0.904 353 L HN 0.317 nan 8.230 nan 0.000 0.435 354 Q N 0.130 119.953 119.800 0.038 0.000 2.172 354 Q HA -0.209 4.131 4.340 -0.000 0.000 0.200 354 Q C 1.851 177.880 176.000 0.048 0.000 0.964 354 Q CA 1.169 57.000 55.803 0.046 0.000 0.855 354 Q CB 0.155 28.921 28.738 0.047 0.000 0.918 354 Q HN 0.489 nan 8.270 nan 0.000 0.444 355 E N 0.245 120.469 120.200 0.041 0.000 2.068 355 E HA -0.236 4.114 4.350 -0.000 0.000 0.207 355 E C -0.800 175.825 176.600 0.041 0.000 1.032 355 E CA 2.016 58.441 56.400 0.041 0.000 0.839 355 E CB -0.850 28.868 29.700 0.030 0.000 0.758 355 E HN 0.463 nan 8.360 nan 0.000 0.457 356 P HA -0.130 nan 4.420 nan 0.000 0.220 356 P C 1.183 178.502 177.300 0.033 0.000 1.148 356 P CA 1.058 64.173 63.100 0.025 0.000 0.803 356 P CB 0.020 31.730 31.700 0.017 0.000 0.782 357 L N -1.855 119.395 121.223 0.044 0.000 2.156 357 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 357 L C 2.288 179.217 176.870 0.099 0.000 1.095 357 L CA 1.073 55.947 54.840 0.057 0.000 0.770 357 L CB -0.767 41.325 42.059 0.056 0.000 0.914 357 L HN -0.034 nan 8.230 nan 0.000 0.439 358 L N -0.898 120.396 121.223 0.119 0.000 2.109 358 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 358 L C 2.598 179.523 176.870 0.092 0.000 1.086 358 L CA 1.022 55.990 54.840 0.214 0.000 0.760 358 L CB -0.405 41.787 42.059 0.223 0.000 0.910 358 L HN 0.230 nan 8.230 nan 0.000 0.437 359 E N 0.329 120.543 120.200 0.023 0.000 2.047 359 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 359 E C 2.322 178.885 176.600 -0.062 0.000 0.987 359 E CA 1.242 57.611 56.400 -0.051 0.000 0.799 359 E CB -0.147 29.541 29.700 -0.021 0.000 0.752 359 E HN 0.478 nan 8.360 nan 0.000 0.449 360 A N 1.435 124.253 122.820 -0.003 0.000 1.908 360 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 360 A C 2.184 179.795 177.584 0.046 0.000 1.181 360 A CA 1.205 53.254 52.037 0.020 0.000 0.627 360 A CB -0.532 18.483 19.000 0.024 0.000 0.818 360 A HN 0.201 nan 8.150 nan 0.000 0.445 361 L N -0.552 120.709 121.223 0.064 0.000 2.072 361 L HA -0.027 4.313 4.340 -0.000 0.000 0.205 361 L C 2.435 179.309 176.870 0.007 0.000 1.079 361 L CA 2.142 57.068 54.840 0.144 0.000 0.752 361 L CB -0.592 41.659 42.059 0.321 0.000 0.906 361 L HN 0.443 nan 8.230 nan 0.000 0.436 362 R N -0.985 119.255 120.500 -0.433 0.000 2.066 362 R HA -0.169 4.171 4.340 -0.000 0.000 0.232 362 R C 2.305 178.444 176.300 -0.268 0.000 1.131 362 R CA 1.731 57.375 56.100 -0.760 0.000 0.955 362 R CB -0.461 29.097 30.300 -1.236 0.000 0.851 362 R HN 0.375 nan 8.270 nan 0.000 0.432 363 L N 0.131 121.259 121.223 -0.157 0.000 2.013 363 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 363 L C 2.072 178.940 176.870 -0.003 0.000 1.073 363 L CA 1.880 56.684 54.840 -0.061 0.000 0.753 363 L CB -0.778 41.271 42.059 -0.017 0.000 0.890 363 L HN 0.220 nan 8.230 nan 0.000 0.432 364 Y N -0.114 120.155 120.300 -0.052 0.000 2.114 364 Y HA -0.209 4.340 4.550 -0.000 0.000 0.284 364 Y C 2.415 178.314 175.900 -0.002 0.000 1.143 364 Y CA 1.944 60.035 58.100 -0.015 0.000 1.135 364 Y CB -0.647 37.816 38.460 0.006 0.000 0.980 364 Y HN 0.270 nan 8.280 nan 0.000 0.499 365 A N 0.494 123.373 122.820 0.099 0.000 1.908 365 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 365 A C 2.273 179.832 177.584 -0.042 0.000 1.181 365 A CA 2.038 54.107 52.037 0.054 0.000 0.627 365 A CB -0.645 18.462 19.000 0.177 0.000 0.818 365 A HN 0.551 nan 8.150 nan 0.000 0.445 366 R N -1.227 119.243 120.500 -0.049 0.000 2.092 366 R HA -0.073 4.267 4.340 -0.000 0.000 0.231 366 R C 2.522 178.772 176.300 -0.084 0.000 1.119 366 R CA 1.455 57.525 56.100 -0.050 0.000 0.970 366 R CB -0.263 30.008 30.300 -0.049 0.000 0.864 366 R HN 0.603 nan 8.270 nan 0.000 0.440 367 R N 0.872 121.294 120.500 -0.130 0.000 2.066 367 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 367 R C 2.307 178.499 176.300 -0.179 0.000 1.131 367 R CA 1.394 57.408 56.100 -0.145 0.000 0.955 367 R CB -0.093 30.109 30.300 -0.162 0.000 0.851 367 R HN 0.041 nan 8.270 nan 0.000 0.432 368 R N 0.034 120.361 120.500 -0.288 0.000 2.081 368 R HA -0.040 4.300 4.340 -0.000 0.000 0.235 368 R C 0.199 176.420 176.300 -0.131 0.000 1.131 368 R CA 1.397 57.339 56.100 -0.262 0.000 0.960 368 R CB 0.194 30.268 30.300 -0.378 0.000 0.856 368 R HN 0.129 nan 8.270 nan 0.000 0.436 369 R N -0.815 119.625 120.500 -0.099 0.000 2.734 369 R HA 0.200 4.539 4.340 -0.000 0.000 0.268 369 R C -2.334 173.945 176.300 -0.034 0.000 1.785 369 R CA -1.399 54.671 56.100 -0.050 0.000 1.461 369 R CB 1.740 32.025 30.300 -0.026 0.000 1.308 369 R HN 0.095 nan 8.270 nan 0.000 0.586 370 P HA -0.041 nan 4.420 nan 0.000 0.223 370 P C 0.729 178.018 177.300 -0.020 0.000 1.151 370 P CA 0.976 64.059 63.100 -0.027 0.000 0.787 370 P CB 0.455 32.136 31.700 -0.031 0.000 0.788 371 S N -0.630 115.056 115.700 -0.023 0.000 2.481 371 S HA -0.050 4.420 4.470 -0.000 0.000 0.231 371 S C 0.819 175.399 174.600 -0.032 0.000 0.996 371 S CA 0.698 58.882 58.200 -0.027 0.000 0.942 371 S CB -0.481 62.703 63.200 -0.027 0.000 0.768 371 S HN 0.366 nan 8.310 nan 0.000 0.520 372 Q N 0.210 120.001 119.800 -0.015 0.000 2.798 372 Q HA 0.303 4.643 4.340 -0.000 0.000 0.250 372 Q C -2.788 173.239 176.000 0.046 0.000 1.006 372 Q CA -1.784 54.014 55.803 -0.008 0.000 0.759 372 Q CB 1.027 29.769 28.738 0.007 0.000 1.201 372 Q HN 0.090 nan 8.270 nan 0.000 0.486 373 P HA -0.103 nan 4.420 nan 0.000 0.228 373 P C 0.095 177.602 177.300 0.345 0.000 1.151 373 P CA 0.864 64.057 63.100 0.154 0.000 0.770 373 P CB 0.092 31.870 31.700 0.129 0.000 0.786 374 Y N -1.954 118.375 120.300 0.048 0.000 2.461 374 Y HA 0.156 4.705 4.550 -0.000 0.000 0.277 374 Y C 1.970 177.905 175.900 0.058 0.000 1.182 374 Y CA -0.337 57.794 58.100 0.051 0.000 1.276 374 Y CB -0.674 37.803 38.460 0.028 0.000 1.087 374 Y HN -0.036 nan 8.280 nan 0.000 0.519 375 M N -1.515 118.218 119.600 0.221 0.000 2.099 375 M HA -0.192 4.288 4.480 -0.000 0.000 0.262 375 M C 2.109 178.515 176.300 0.176 0.000 1.067 375 M CA 1.210 56.606 55.300 0.160 0.000 1.124 375 M CB -1.449 31.231 32.600 0.132 0.000 1.353 375 M HN 0.322 nan 8.290 nan 0.000 0.410 376 F N 2.778 122.763 119.950 0.057 0.000 2.069 376 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 376 F C -0.695 175.114 175.800 0.015 0.000 1.113 376 F CA 1.752 59.776 58.000 0.039 0.000 1.214 376 F CB -1.871 37.153 39.000 0.040 0.000 0.978 376 F HN 0.102 nan 8.300 nan 0.000 0.474 377 P HA -0.157 nan 4.420 nan 0.000 0.222 377 P C 1.223 178.412 177.300 -0.186 0.000 1.147 377 P CA 1.559 64.519 63.100 -0.235 0.000 0.790 377 P CB -0.267 31.335 31.700 -0.163 0.000 0.780 378 R N -0.956 119.491 120.500 -0.089 0.000 2.115 378 R HA 0.113 4.453 4.340 -0.000 0.000 0.226 378 R C 2.591 178.845 176.300 -0.077 0.000 1.100 378 R CA 1.141 57.208 56.100 -0.056 0.000 0.980 378 R CB -0.501 29.805 30.300 0.009 0.000 0.875 378 R HN 0.239 nan 8.270 nan 0.000 0.445 379 M N 0.292 119.835 119.600 -0.095 0.000 2.156 379 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 379 M C 2.139 178.353 176.300 -0.143 0.000 1.067 379 M CA 1.504 56.750 55.300 -0.090 0.000 1.131 379 M CB -0.109 32.467 32.600 -0.040 0.000 1.368 379 M HN 0.112 nan 8.290 nan 0.000 0.416 380 L N -0.441 120.613 121.223 -0.281 0.000 2.017 380 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 380 L C 2.537 179.321 176.870 -0.143 0.000 1.073 380 L CA 1.341 56.024 54.840 -0.262 0.000 0.745 380 L CB -0.607 41.204 42.059 -0.413 0.000 0.894 380 L HN 0.390 nan 8.230 nan 0.000 0.432 381 M N -0.608 118.913 119.600 -0.132 0.000 2.267 381 M HA -0.190 4.290 4.480 -0.000 0.000 0.263 381 M C 2.147 178.434 176.300 -0.022 0.000 1.063 381 M CA 1.364 56.621 55.300 -0.072 0.000 1.090 381 M CB -0.187 32.371 32.600 -0.069 0.000 1.392 381 M HN 0.091 nan 8.290 nan 0.000 0.422 382 K N 0.547 120.938 120.400 -0.016 0.000 2.147 382 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 382 K C 1.651 178.309 176.600 0.097 0.000 1.049 382 K CA 1.225 57.546 56.287 0.057 0.000 0.936 382 K CB -0.495 32.025 32.500 0.033 0.000 0.722 382 K HN 0.445 nan 8.250 nan 0.000 0.446 383 I N 1.034 121.621 120.570 0.029 0.000 2.335 383 I HA -0.281 3.889 4.170 -0.000 0.000 0.251 383 I C 1.885 178.010 176.117 0.014 0.000 1.129 383 I CA 1.279 62.590 61.300 0.018 0.000 1.402 383 I CB -0.454 37.538 38.000 -0.013 0.000 1.069 383 I HN 0.141 nan 8.210 nan 0.000 0.424 384 T N -0.223 114.339 114.554 0.014 0.000 2.770 384 T HA -0.124 4.226 4.350 -0.000 0.000 0.263 384 T C 1.482 176.196 174.700 0.023 0.000 1.039 384 T CA 1.281 63.386 62.100 0.008 0.000 1.142 384 T CB -0.280 68.589 68.868 0.003 0.000 0.868 384 T HN 0.281 nan 8.240 nan 0.000 0.435 385 D N 1.315 121.762 120.400 0.079 0.000 2.104 385 D HA -0.069 4.571 4.640 -0.000 0.000 0.194 385 D C 2.046 178.343 176.300 -0.005 0.000 0.994 385 D CA 0.622 54.705 54.000 0.138 0.000 0.830 385 D CB -0.637 40.385 40.800 0.370 0.000 0.959 385 D HN 0.112 nan 8.370 nan 0.000 0.452 386 L N 1.086 122.301 121.223 -0.014 0.000 2.012 386 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 386 L C 2.266 179.017 176.870 -0.198 0.000 1.073 386 L CA 1.708 56.400 54.840 -0.248 0.000 0.748 386 L CB -0.466 41.571 42.059 -0.036 0.000 0.891 386 L HN -0.078 nan 8.230 nan 0.000 0.431 387 R N -0.886 119.560 120.500 -0.091 0.000 2.120 387 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 387 R C 2.043 178.297 176.300 -0.076 0.000 1.123 387 R CA 1.350 57.410 56.100 -0.067 0.000 0.975 387 R CB -0.571 29.708 30.300 -0.034 0.000 0.866 387 R HN 0.569 nan 8.270 nan 0.000 0.446 388 G N 0.679 109.431 108.800 -0.079 0.000 2.408 388 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 388 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 388 G C 1.290 176.132 174.900 -0.096 0.000 1.156 388 G CA 0.287 45.347 45.100 -0.066 0.000 0.793 388 G HN 0.319 nan 8.290 nan 0.000 0.535 389 I N 1.053 121.514 120.570 -0.181 0.000 2.614 389 I HA -0.023 4.147 4.170 -0.000 0.000 0.258 389 I C 2.637 178.668 176.117 -0.144 0.000 1.189 389 I CA 0.967 62.147 61.300 -0.201 0.000 1.462 389 I CB 0.084 37.828 38.000 -0.427 0.000 1.092 389 I HN 0.056 nan 8.210 nan 0.000 0.442 390 S N -0.253 115.364 115.700 -0.139 0.000 2.357 390 S HA -0.156 4.314 4.470 -0.000 0.000 0.221 390 S C 1.964 176.529 174.600 -0.058 0.000 1.031 390 S CA 1.757 59.903 58.200 -0.090 0.000 0.982 390 S CB -0.679 62.473 63.200 -0.081 0.000 0.853 390 S HN 0.676 nan 8.310 nan 0.000 0.458 391 T N 1.200 115.723 114.554 -0.052 0.000 2.833 391 T HA -0.009 4.341 4.350 -0.000 0.000 0.269 391 T C 1.575 176.255 174.700 -0.033 0.000 1.054 391 T CA 1.015 63.094 62.100 -0.035 0.000 1.135 391 T CB -0.271 68.580 68.868 -0.028 0.000 0.869 391 T HN 0.276 nan 8.240 nan 0.000 0.466 392 K N 0.945 121.323 120.400 -0.037 0.000 2.148 392 K HA 0.086 4.406 4.320 -0.000 0.000 0.204 392 K C 2.654 179.235 176.600 -0.032 0.000 1.050 392 K CA 0.949 57.219 56.287 -0.028 0.000 0.942 392 K CB -0.434 32.053 32.500 -0.021 0.000 0.724 392 K HN 0.493 nan 8.250 nan 0.000 0.446 393 G N 0.625 109.401 108.800 -0.041 0.000 2.421 393 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 393 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 393 G C 1.522 176.396 174.900 -0.042 0.000 1.143 393 G CA 0.767 45.838 45.100 -0.049 0.000 0.784 393 G HN 0.323 nan 8.290 nan 0.000 0.541 394 A N 0.901 123.702 122.820 -0.032 0.000 1.897 394 A HA 0.068 4.387 4.320 -0.000 0.000 0.215 394 A C 2.102 179.669 177.584 -0.028 0.000 1.181 394 A CA 1.699 53.722 52.037 -0.023 0.000 0.620 394 A CB -0.325 18.664 19.000 -0.019 0.000 0.821 394 A HN 0.402 nan 8.150 nan 0.000 0.443 395 E N -0.832 119.350 120.200 -0.030 0.000 2.110 395 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 395 E C 2.255 178.830 176.600 -0.042 0.000 0.988 395 E CA 1.298 57.680 56.400 -0.031 0.000 0.804 395 E CB -0.097 29.588 29.700 -0.025 0.000 0.745 395 E HN 0.452 nan 8.360 nan 0.000 0.458 396 R N 1.108 121.578 120.500 -0.050 0.000 2.115 396 R HA -0.026 4.314 4.340 -0.000 0.000 0.230 396 R C 1.852 178.099 176.300 -0.088 0.000 1.111 396 R CA 1.475 57.531 56.100 -0.072 0.000 0.976 396 R CB -0.571 29.679 30.300 -0.085 0.000 0.870 396 R HN 0.113 nan 8.270 nan 0.000 0.445 397 A N 0.819 123.600 122.820 -0.065 0.000 2.067 397 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 397 A C 1.998 179.545 177.584 -0.061 0.000 1.158 397 A CA 1.193 53.197 52.037 -0.055 0.000 0.661 397 A CB -0.461 18.535 19.000 -0.007 0.000 0.801 397 A HN 0.300 nan 8.150 nan 0.000 0.452 398 I N 0.108 120.646 120.570 -0.052 0.000 2.179 398 I HA -0.185 3.984 4.170 -0.000 0.000 0.242 398 I C 2.492 178.569 176.117 -0.066 0.000 1.088 398 I CA 2.069 63.340 61.300 -0.048 0.000 1.357 398 I CB -1.841 36.137 38.000 -0.037 0.000 1.051 398 I HN 0.280 nan 8.210 nan 0.000 0.409 399 T N 1.731 116.238 114.554 -0.078 0.000 2.674 399 T HA -0.131 4.219 4.350 -0.000 0.000 0.265 399 T C 2.185 176.805 174.700 -0.133 0.000 1.039 399 T CA 0.973 63.018 62.100 -0.092 0.000 1.150 399 T CB -0.550 68.264 68.868 -0.090 0.000 0.864 399 T HN 0.207 nan 8.240 nan 0.000 0.427 400 L N 0.652 121.768 121.223 -0.179 0.000 2.089 400 L HA -0.214 4.125 4.340 -0.000 0.000 0.213 400 L C 2.630 179.335 176.870 -0.275 0.000 1.079 400 L CA 1.576 56.243 54.840 -0.289 0.000 0.758 400 L CB -0.401 41.433 42.059 -0.375 0.000 0.891 400 L HN 0.304 nan 8.230 nan 0.000 0.433 401 K N -0.975 119.321 120.400 -0.174 0.000 2.152 401 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 401 K C 1.933 178.470 176.600 -0.106 0.000 1.048 401 K CA 1.472 57.689 56.287 -0.117 0.000 0.933 401 K CB -0.126 32.339 32.500 -0.060 0.000 0.721 401 K HN 0.230 nan 8.250 nan 0.000 0.447 402 M N 0.527 120.063 119.600 -0.107 0.000 2.193 402 M HA -0.083 4.397 4.480 -0.000 0.000 0.265 402 M C 1.597 177.835 176.300 -0.103 0.000 1.071 402 M CA 1.521 56.770 55.300 -0.085 0.000 1.140 402 M CB 0.135 32.693 32.600 -0.071 0.000 1.369 402 M HN 0.048 nan 8.290 nan 0.000 0.423 403 E N 0.628 120.740 120.200 -0.147 0.000 2.204 403 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 403 E C 0.517 177.007 176.600 -0.182 0.000 0.989 403 E CA 0.552 56.855 56.400 -0.161 0.000 0.824 403 E CB -0.379 29.202 29.700 -0.199 0.000 0.756 403 E HN 0.545 nan 8.360 nan 0.000 0.477 404 I N -0.318 120.113 120.570 -0.232 0.000 2.440 404 I HA 0.330 4.500 4.170 -0.000 0.000 0.294 404 I C -2.415 173.659 176.117 -0.070 0.000 0.995 404 I CA -2.642 58.535 61.300 -0.205 0.000 1.306 404 I CB 1.016 38.808 38.000 -0.347 0.000 1.407 404 I HN -0.284 nan 8.210 nan 0.000 0.501 405 P HA 0.408 nan 4.420 nan 0.000 0.288 405 P C -0.052 177.277 177.300 0.048 0.000 1.363 405 P CA 0.354 63.463 63.100 0.015 0.000 0.837 405 P CB 0.828 32.542 31.700 0.023 0.000 0.981 406 G N 4.419 113.243 108.800 0.039 0.000 2.617 406 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.686 406 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.686 406 G C -3.261 171.682 174.900 0.071 0.000 1.214 406 G CA -1.144 43.989 45.100 0.055 0.000 0.796 406 G HN 0.350 nan 8.290 nan 0.000 0.654 407 P HA 0.386 nan 4.420 nan 0.000 0.269 407 P C 0.654 178.028 177.300 0.124 0.000 1.209 407 P CA -0.327 62.816 63.100 0.073 0.000 0.776 407 P CB 0.504 32.234 31.700 0.050 0.000 0.876 408 M N 3.745 123.432 119.600 0.146 0.000 2.245 408 M HA 0.180 4.659 4.480 -0.000 0.000 0.330 408 M C -2.054 174.321 176.300 0.124 0.000 1.098 408 M CA -1.516 53.922 55.300 0.230 0.000 1.172 408 M CB 0.181 32.918 32.600 0.228 0.000 1.467 408 M HN 0.233 nan 8.290 nan 0.000 0.454 409 P HA -0.038 nan 4.420 nan 0.000 0.266 409 P C -2.147 175.162 177.300 0.015 0.000 1.186 409 P CA -0.668 62.438 63.100 0.010 0.000 0.767 409 P CB -0.048 31.617 31.700 -0.060 0.000 0.820 410 P HA -0.137 nan 4.420 nan 0.000 0.216 410 P C 1.222 178.524 177.300 0.003 0.000 1.150 410 P CA 1.662 64.766 63.100 0.007 0.000 0.837 410 P CB 0.014 31.716 31.700 0.003 0.000 0.786 411 L N -1.283 119.935 121.223 -0.009 0.000 2.179 411 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 411 L C 2.778 179.642 176.870 -0.009 0.000 1.096 411 L CA 0.822 55.656 54.840 -0.010 0.000 0.779 411 L CB -0.551 41.495 42.059 -0.021 0.000 0.922 411 L HN -0.128 nan 8.230 nan 0.000 0.443 412 I N -0.338 120.225 120.570 -0.012 0.000 2.353 412 I HA -0.232 3.937 4.170 -0.000 0.000 0.248 412 I C 2.651 178.782 176.117 0.022 0.000 1.119 412 I CA 1.114 62.414 61.300 0.001 0.000 1.417 412 I CB -0.184 37.820 38.000 0.007 0.000 1.078 412 I HN 0.200 nan 8.210 nan 0.000 0.421 413 R N 0.348 120.864 120.500 0.027 0.000 2.115 413 R HA -0.116 4.224 4.340 -0.000 0.000 0.230 413 R C 2.193 178.504 176.300 0.018 0.000 1.111 413 R CA 0.819 56.936 56.100 0.028 0.000 0.976 413 R CB -0.124 30.194 30.300 0.029 0.000 0.870 413 R HN 0.276 nan 8.270 nan 0.000 0.445 414 E N 0.788 120.996 120.200 0.014 0.000 2.085 414 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 414 E C 1.850 178.458 176.600 0.014 0.000 0.994 414 E CA 1.257 57.665 56.400 0.014 0.000 0.801 414 E CB -0.160 29.548 29.700 0.013 0.000 0.743 414 E HN 0.330 nan 8.360 nan 0.000 0.453 415 M N 0.204 119.812 119.600 0.013 0.000 2.117 415 M HA -0.154 4.326 4.480 -0.000 0.000 0.262 415 M C 2.056 178.363 176.300 0.011 0.000 1.065 415 M CA 1.342 56.650 55.300 0.012 0.000 1.114 415 M CB -0.029 32.575 32.600 0.007 0.000 1.361 415 M HN 0.035 nan 8.290 nan 0.000 0.408 416 L N -0.171 121.060 121.223 0.013 0.000 2.275 416 L HA -0.060 4.280 4.340 -0.000 0.000 0.215 416 L C 1.224 178.099 176.870 0.008 0.000 1.119 416 L CA 0.486 55.332 54.840 0.011 0.000 0.790 416 L CB -0.579 41.490 42.059 0.016 0.000 0.919 416 L HN 0.338 nan 8.230 nan 0.000 0.443 417 E N 1.935 122.141 120.200 0.010 0.000 1.791 417 E HA 0.021 4.370 4.350 -0.000 0.000 0.263 417 E C -0.368 176.237 176.600 0.008 0.000 1.213 417 E CA -0.113 56.292 56.400 0.008 0.000 0.991 417 E CB 0.022 29.727 29.700 0.009 0.000 1.068 417 E HN 0.299 nan 8.360 nan 0.000 0.417 418 N N 0.000 118.703 118.700 0.005 0.000 1.763 418 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 418 N CA 0.000 53.053 53.050 0.005 0.000 0.885 418 N CB 0.000 38.490 38.487 0.005 0.000 1.341 418 N HN 0.000 nan 8.380 nan 0.000 0.667