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 2awh_1_A DATA FIRST_RESID 210 DATA SEQUENCE DLKAFSKHIY NAYLKNFNMT KKKARSILTX XXXHTAPFVI HDIETLWQAE DATA SEQUENCE KGLVWKXXXX XXXXXXEISV HVFYRCQCTT VETVRELTEF AKSIPSFSSL DATA SEQUENCE FLNDQVTLLK YGVHEAIFAM LASIVNKDGL LVANGSGFVT REFLRSLRKP DATA SEQUENCE FSDIIEPKFE FAVKFNALEL DDSDLALFIA AIILCGDRPG LMNVPRVEAI DATA SEQUENCE QDTILRALEF HLQANHPDAQ QLFPKLLQKM ADLRQLVTEH AQMMQRIKKT DATA SEQUENCE ETETSLHPLL QEIYKDMY 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 210 D HA 0.000 nan 4.640 nan 0.000 0.175 210 D C 0.000 176.212 176.300 -0.147 0.000 2.045 210 D CA 0.000 53.931 54.000 -0.114 0.000 0.868 210 D CB 0.000 40.769 40.800 -0.051 0.000 0.688 211 L N 2.994 124.013 121.223 -0.340 0.000 2.362 211 L HA 0.079 4.419 4.340 -0.000 0.000 0.219 211 L C 2.214 178.904 176.870 -0.300 0.000 1.134 211 L CA 1.338 55.936 54.840 -0.403 0.000 0.807 211 L CB -0.455 41.159 42.059 -0.741 0.000 0.927 211 L HN 0.500 nan 8.230 nan 0.000 0.447 212 K N -0.808 119.401 120.400 -0.318 0.000 2.137 212 K HA -0.005 4.315 4.320 -0.000 0.000 0.202 212 K C 2.076 178.729 176.600 0.089 0.000 1.052 212 K CA 0.887 57.165 56.287 -0.015 0.000 0.961 212 K CB 0.149 32.684 32.500 0.059 0.000 0.741 212 K HN 0.192 nan 8.250 nan 0.000 0.452 213 A N 0.871 123.726 122.820 0.058 0.000 1.898 213 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 213 A C 1.961 179.626 177.584 0.135 0.000 1.181 213 A CA 1.130 53.221 52.037 0.090 0.000 0.620 213 A CB -0.795 18.239 19.000 0.057 0.000 0.819 213 A HN 0.481 nan 8.150 nan 0.000 0.442 214 F N 1.400 121.344 119.950 -0.009 0.000 2.069 214 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 214 F C 2.613 178.463 175.800 0.084 0.000 1.113 214 F CA 2.044 60.051 58.000 0.012 0.000 1.214 214 F CB -0.354 38.627 39.000 -0.031 0.000 0.978 214 F HN 0.206 nan 8.300 nan 0.000 0.474 215 S N 0.029 115.894 115.700 0.276 0.000 2.374 215 S HA -0.280 4.190 4.470 -0.000 0.000 0.227 215 S C 1.916 176.568 174.600 0.086 0.000 1.037 215 S CA 1.735 60.024 58.200 0.148 0.000 1.024 215 S CB -0.433 62.841 63.200 0.123 0.000 0.861 215 S HN 0.245 nan 8.310 nan 0.000 0.456 216 K N 0.987 121.465 120.400 0.130 0.000 2.057 216 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 216 K C 1.933 178.626 176.600 0.155 0.000 1.050 216 K CA 1.673 58.064 56.287 0.173 0.000 0.935 216 K CB -0.549 32.047 32.500 0.160 0.000 0.715 216 K HN 0.575 nan 8.250 nan 0.000 0.439 217 H N -0.174 118.886 119.070 -0.016 0.000 2.321 217 H HA -0.007 4.548 4.556 -0.001 0.000 0.300 217 H C 1.749 177.024 175.328 -0.088 0.000 1.087 217 H CA 2.346 58.345 56.048 -0.081 0.000 1.319 217 H CB -0.042 29.618 29.762 -0.170 0.000 1.379 217 H HN 0.169 nan 8.280 nan 0.000 0.501 218 I N -0.198 120.347 120.570 -0.042 0.000 2.226 218 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 218 I C 2.086 178.313 176.117 0.183 0.000 1.100 218 I CA 1.415 62.717 61.300 0.004 0.000 1.374 218 I CB -0.550 37.457 38.000 0.011 0.000 1.057 218 I HN 0.371 nan 8.210 nan 0.000 0.413 219 Y N 2.596 122.907 120.300 0.017 0.000 2.128 219 Y HA -0.284 4.266 4.550 -0.000 0.000 0.284 219 Y C 2.408 178.378 175.900 0.117 0.000 1.154 219 Y CA 1.672 59.793 58.100 0.035 0.000 1.149 219 Y CB -0.570 37.879 38.460 -0.018 0.000 0.976 219 Y HN 0.195 nan 8.280 nan 0.000 0.505 220 N N 0.204 118.861 118.700 -0.071 0.000 2.244 220 N HA -0.107 4.632 4.740 -0.000 0.000 0.183 220 N C 1.970 177.411 175.510 -0.114 0.000 1.016 220 N CA 1.230 54.174 53.050 -0.176 0.000 0.866 220 N CB -0.562 37.845 38.487 -0.134 0.000 0.980 220 N HN 0.500 nan 8.380 nan 0.000 0.430 221 A N 0.167 122.932 122.820 -0.092 0.000 1.933 221 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 221 A C 2.119 179.855 177.584 0.253 0.000 1.175 221 A CA 1.024 53.046 52.037 -0.025 0.000 0.628 221 A CB -0.804 18.096 19.000 -0.167 0.000 0.814 221 A HN 0.437 nan 8.150 nan 0.000 0.444 222 Y N -0.057 120.391 120.300 0.247 0.000 2.184 222 Y HA -0.096 4.454 4.550 -0.000 0.000 0.290 222 Y C 1.851 177.789 175.900 0.063 0.000 1.129 222 Y CA 1.387 59.612 58.100 0.209 0.000 1.144 222 Y CB -0.372 38.204 38.460 0.193 0.000 0.995 222 Y HN 0.165 nan 8.280 nan 0.000 0.513 223 L N 1.384 122.695 121.223 0.147 0.000 2.043 223 L HA -0.248 4.091 4.340 -0.000 0.000 0.212 223 L C 2.542 179.341 176.870 -0.119 0.000 1.075 223 L CA 2.238 57.047 54.840 -0.051 0.000 0.752 223 L CB -1.305 40.630 42.059 -0.207 0.000 0.891 223 L HN 0.328 nan 8.230 nan 0.000 0.432 224 K N -0.931 119.394 120.400 -0.125 0.000 2.097 224 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 224 K C 1.721 178.184 176.600 -0.228 0.000 1.049 224 K CA 1.557 57.754 56.287 -0.150 0.000 0.933 224 K CB 0.020 32.441 32.500 -0.133 0.000 0.717 224 K HN 0.354 nan 8.250 nan 0.000 0.442 225 N N -0.745 117.734 118.700 -0.369 0.000 2.356 225 N HA 0.033 4.773 4.740 -0.000 0.000 0.178 225 N C -0.721 174.244 175.510 -0.908 0.000 1.075 225 N CA 0.399 53.062 53.050 -0.646 0.000 0.889 225 N CB 0.531 38.573 38.487 -0.742 0.000 0.999 225 N HN 0.008 nan 8.380 nan 0.000 0.464 226 F N 0.847 120.605 119.950 -0.320 0.000 2.403 226 F HA 0.369 4.896 4.527 -0.000 0.000 0.355 226 F C 1.343 176.986 175.800 -0.261 0.000 1.119 226 F CA -1.173 56.611 58.000 -0.361 0.000 1.007 226 F CB 0.896 39.513 39.000 -0.638 0.000 1.194 226 F HN -0.156 nan 8.300 nan 0.000 0.443 227 N N 2.001 120.684 118.700 -0.029 0.000 2.106 227 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 227 N C 0.663 176.164 175.510 -0.014 0.000 1.029 227 N CA 0.742 53.771 53.050 -0.035 0.000 0.848 227 N CB 0.117 38.584 38.487 -0.034 0.000 1.007 227 N HN 0.414 nan 8.380 nan 0.000 0.423 228 M N 2.070 121.669 119.600 -0.002 0.000 2.143 228 M HA 0.080 4.560 4.480 -0.000 0.000 0.348 228 M C -0.414 175.894 176.300 0.014 0.000 1.375 228 M CA -0.110 55.194 55.300 0.007 0.000 1.124 228 M CB 0.635 33.240 32.600 0.008 0.000 1.669 228 M HN 0.096 nan 8.290 nan 0.000 0.469 229 T N 1.200 115.787 114.554 0.054 0.000 2.952 229 T HA 0.424 4.774 4.350 -0.000 0.000 0.286 229 T C 0.880 175.656 174.700 0.127 0.000 1.024 229 T CA -0.940 61.239 62.100 0.131 0.000 1.029 229 T CB 1.361 70.343 68.868 0.190 0.000 1.094 229 T HN 0.755 nan 8.240 nan 0.000 0.515 230 K N 0.460 120.961 120.400 0.169 0.000 2.097 230 K HA -0.138 4.181 4.320 -0.000 0.000 0.206 230 K C 2.202 178.866 176.600 0.106 0.000 1.049 230 K CA 1.397 57.761 56.287 0.129 0.000 0.933 230 K CB -0.156 32.425 32.500 0.134 0.000 0.717 230 K HN 0.685 nan 8.250 nan 0.000 0.442 231 K N 0.887 121.360 120.400 0.121 0.000 2.009 231 K HA -0.174 4.146 4.320 -0.000 0.000 0.210 231 K C 1.842 178.486 176.600 0.073 0.000 1.049 231 K CA 1.757 58.101 56.287 0.096 0.000 0.929 231 K CB 0.071 32.639 32.500 0.114 0.000 0.714 231 K HN 0.051 nan 8.250 nan 0.000 0.440 232 K N -0.088 120.354 120.400 0.070 0.000 2.097 232 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 232 K C 2.221 178.847 176.600 0.042 0.000 1.050 232 K CA 1.039 57.352 56.287 0.043 0.000 0.938 232 K CB -0.133 32.384 32.500 0.028 0.000 0.718 232 K HN 0.221 nan 8.250 nan 0.000 0.442 233 A N 1.745 124.599 122.820 0.057 0.000 1.883 233 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 233 A C 2.163 179.788 177.584 0.068 0.000 1.186 233 A CA 1.558 53.635 52.037 0.066 0.000 0.624 233 A CB -0.394 18.652 19.000 0.077 0.000 0.822 233 A HN 0.096 nan 8.150 nan 0.000 0.444 234 R N 0.380 120.919 120.500 0.065 0.000 2.096 234 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 234 R C 2.649 178.974 176.300 0.042 0.000 1.127 234 R CA 1.701 57.835 56.100 0.056 0.000 0.968 234 R CB -0.649 29.683 30.300 0.053 0.000 0.861 234 R HN 0.722 nan 8.270 nan 0.000 0.440 235 S N -0.524 115.200 115.700 0.039 0.000 2.406 235 S HA -0.037 4.433 4.470 -0.000 0.000 0.228 235 S C 2.009 176.626 174.600 0.029 0.000 1.020 235 S CA 0.788 59.006 58.200 0.031 0.000 0.965 235 S CB -0.275 62.943 63.200 0.029 0.000 0.798 235 S HN 0.262 nan 8.310 nan 0.000 0.488 236 I N 1.450 122.040 120.570 0.033 0.000 2.179 236 I HA -0.099 4.070 4.170 -0.000 0.000 0.242 236 I C 2.132 178.264 176.117 0.025 0.000 1.088 236 I CA 1.191 62.511 61.300 0.035 0.000 1.357 236 I CB -0.381 37.645 38.000 0.042 0.000 1.051 236 I HN 0.275 nan 8.210 nan 0.000 0.409 237 L N 0.351 121.596 121.223 0.036 0.000 2.642 237 L HA -0.093 4.247 4.340 -0.000 0.000 0.236 237 L C 0.300 177.158 176.870 -0.021 0.000 1.169 237 L CA 0.651 55.499 54.840 0.014 0.000 0.851 237 L CB -0.940 41.159 42.059 0.067 0.000 0.968 237 L HN 0.382 nan 8.230 nan 0.000 0.453 244 T N 0.385 114.803 114.554 -0.226 0.000 2.907 244 T HA 0.648 4.998 4.350 -0.000 0.000 0.298 244 T C 0.668 175.428 174.700 0.099 0.000 1.017 244 T CA -0.172 61.883 62.100 -0.074 0.000 1.118 244 T CB 1.094 69.861 68.868 -0.169 0.000 0.948 244 T HN 0.678 nan 8.240 nan 0.000 0.531 245 A N 4.501 127.352 122.820 0.051 0.000 2.466 245 A HA 0.516 4.836 4.320 -0.000 0.000 0.238 245 A C -1.532 176.100 177.584 0.080 0.000 1.074 245 A CA -1.210 50.857 52.037 0.051 0.000 0.774 245 A CB -0.805 18.199 19.000 0.007 0.000 1.015 245 A HN 0.861 nan 8.150 nan 0.000 0.498 246 P HA 0.229 nan 4.420 nan 0.000 0.275 246 P C -0.660 176.727 177.300 0.145 0.000 1.228 246 P CA -0.214 62.958 63.100 0.119 0.000 0.786 246 P CB 0.387 32.169 31.700 0.137 0.000 0.927 247 F N 3.133 123.101 119.950 0.031 0.000 2.504 247 F HA 0.126 4.653 4.527 -0.000 0.000 0.369 247 F C -0.121 175.741 175.800 0.103 0.000 1.082 247 F CA -0.162 57.863 58.000 0.042 0.000 1.216 247 F CB 0.458 39.460 39.000 0.003 0.000 1.108 247 F HN 0.009 nan 8.300 nan 0.000 0.554 248 V N 8.590 128.162 119.914 -0.570 0.000 2.408 248 V HA 0.147 4.267 4.120 -0.000 0.000 0.267 248 V C 0.329 176.228 176.094 -0.324 0.000 1.047 248 V CA -0.361 61.789 62.300 -0.250 0.000 0.937 248 V CB 0.534 32.291 31.823 -0.110 0.000 0.999 248 V HN 0.535 nan 8.190 nan 0.000 0.472 249 I N 6.610 127.178 120.570 -0.005 0.000 2.307 249 I HA 0.366 4.536 4.170 -0.000 0.000 0.289 249 I C 0.912 177.000 176.117 -0.049 0.000 1.021 249 I CA -0.062 61.246 61.300 0.014 0.000 1.224 249 I CB 0.470 38.593 38.000 0.205 0.000 1.376 249 I HN 0.831 nan 8.210 nan 0.000 0.470 250 H N 3.466 122.318 119.070 -0.363 0.000 3.480 250 H HA 0.343 4.899 4.556 -0.000 0.000 0.257 250 H C -1.153 173.745 175.328 -0.717 0.000 1.196 250 H CA -0.452 55.358 56.048 -0.396 0.000 1.100 250 H CB 0.455 30.148 29.762 -0.114 0.000 1.683 250 H HN 0.618 nan 8.280 nan 0.000 0.702 251 D N -0.458 119.158 120.400 -1.307 0.000 2.738 251 D HA 0.127 4.767 4.640 -0.000 0.000 0.308 251 D C 0.789 176.764 176.300 -0.541 0.000 1.311 251 D CA -0.688 52.809 54.000 -0.838 0.000 0.799 251 D CB 0.248 40.775 40.800 -0.455 0.000 1.332 251 D HN -0.052 nan 8.370 nan 0.000 0.441 252 I N -0.226 120.250 120.570 -0.157 0.000 2.208 252 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 252 I C 2.258 178.389 176.117 0.023 0.000 1.097 252 I CA 1.232 62.533 61.300 0.001 0.000 1.363 252 I CB -0.126 37.890 38.000 0.028 0.000 1.051 252 I HN 0.493 nan 8.210 nan 0.000 0.413 253 E N 0.880 121.067 120.200 -0.022 0.000 2.031 253 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 253 E C 2.234 178.951 176.600 0.196 0.000 0.994 253 E CA 2.342 58.792 56.400 0.083 0.000 0.800 253 E CB -0.094 29.625 29.700 0.033 0.000 0.752 253 E HN 0.556 nan 8.360 nan 0.000 0.447 254 T N 0.003 114.587 114.554 0.050 0.000 2.867 254 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 254 T C 2.055 176.954 174.700 0.332 0.000 1.057 254 T CA 1.100 63.328 62.100 0.214 0.000 1.136 254 T CB -0.378 68.456 68.868 -0.056 0.000 0.874 254 T HN 0.079 nan 8.240 nan 0.000 0.466 255 L N -0.045 121.286 121.223 0.180 0.000 2.017 255 L HA 0.125 4.465 4.340 -0.000 0.000 0.208 255 L C 2.300 179.364 176.870 0.324 0.000 1.073 255 L CA 1.528 56.546 54.840 0.296 0.000 0.745 255 L CB -1.134 41.094 42.059 0.281 0.000 0.894 255 L HN 0.484 nan 8.230 nan 0.000 0.432 256 W N 0.572 121.929 121.300 0.095 0.000 2.335 256 W HA -0.260 4.400 4.660 -0.000 0.000 0.311 256 W C 2.565 179.120 176.519 0.060 0.000 1.213 256 W CA 2.287 59.665 57.345 0.055 0.000 1.274 256 W CB -0.395 29.073 29.460 0.012 0.000 1.148 256 W HN 0.276 nan 8.180 nan 0.000 0.498 257 Q N -0.230 119.589 119.800 0.033 0.000 2.096 257 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 257 Q C 2.442 178.248 176.000 -0.323 0.000 0.982 257 Q CA 1.965 57.614 55.803 -0.257 0.000 0.850 257 Q CB -0.778 27.917 28.738 -0.071 0.000 0.901 257 Q HN 0.389 nan 8.270 nan 0.000 0.422 258 A N 1.319 124.080 122.820 -0.099 0.000 1.908 258 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 258 A C 1.713 179.377 177.584 0.133 0.000 1.181 258 A CA 1.625 53.644 52.037 -0.029 0.000 0.627 258 A CB -0.405 18.801 19.000 0.343 0.000 0.818 258 A HN 0.340 nan 8.150 nan 0.000 0.445 259 E N -0.526 119.796 120.200 0.204 0.000 2.482 259 E HA -0.020 4.329 4.350 -0.000 0.000 0.196 259 E C 1.014 177.582 176.600 -0.054 0.000 1.047 259 E CA 0.243 56.756 56.400 0.189 0.000 0.869 259 E CB 0.031 29.823 29.700 0.154 0.000 0.836 259 E HN 0.498 nan 8.360 nan 0.000 0.520 260 K N -0.235 120.012 120.400 -0.255 0.000 2.546 260 K HA 0.054 4.374 4.320 -0.000 0.000 0.198 260 K C 0.760 177.231 176.600 -0.216 0.000 1.028 260 K CA 0.464 56.543 56.287 -0.346 0.000 1.150 260 K CB 0.607 32.736 32.500 -0.618 0.000 0.876 260 K HN 0.230 nan 8.250 nan 0.000 0.508 261 G N 0.594 109.317 108.800 -0.130 0.000 2.184 261 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.206 261 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.206 261 G C 0.725 175.537 174.900 -0.146 0.000 0.995 261 G CA -0.236 44.805 45.100 -0.099 0.000 0.651 261 G HN 0.251 nan 8.290 nan 0.000 0.511 262 L N -0.382 120.697 121.223 -0.239 0.000 2.093 262 L HA 0.066 4.405 4.340 -0.000 0.000 0.208 262 L C 2.560 179.270 176.870 -0.268 0.000 1.085 262 L CA 1.928 56.572 54.840 -0.327 0.000 0.755 262 L CB -0.139 41.519 42.059 -0.668 0.000 0.904 262 L HN 0.298 nan 8.230 nan 0.000 0.435 263 V N -3.452 116.304 119.914 -0.263 0.000 3.029 263 V HA 0.088 4.208 4.120 -0.000 0.000 0.230 263 V C 0.367 176.180 176.094 -0.469 0.000 1.254 263 V CA -0.056 61.994 62.300 -0.416 0.000 1.276 263 V CB 0.414 31.859 31.823 -0.630 0.000 1.080 263 V HN 0.203 nan 8.190 nan 0.000 0.495 264 W N 0.825 122.113 121.300 -0.021 0.000 2.578 264 W HA 0.642 5.302 4.660 0.000 0.000 0.353 264 W C -0.182 176.315 176.519 -0.037 0.000 1.088 264 W CA -0.664 56.674 57.345 -0.012 0.000 1.235 264 W CB 1.506 30.973 29.460 0.012 0.000 1.362 264 W HN 0.051 nan 8.180 nan 0.000 0.592 277 I N 1.995 122.570 120.570 0.009 0.000 2.185 277 I HA -0.281 3.889 4.170 -0.000 0.000 0.246 277 I C 1.899 177.989 176.117 -0.045 0.000 1.088 277 I CA 2.364 63.696 61.300 0.054 0.000 1.347 277 I CB -0.354 37.722 38.000 0.127 0.000 1.041 277 I HN 0.651 nan 8.210 nan 0.000 0.415 278 S N -0.499 115.114 115.700 -0.144 0.000 2.368 278 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 278 S C 2.028 176.164 174.600 -0.774 0.000 1.030 278 S CA 1.603 59.597 58.200 -0.344 0.000 0.999 278 S CB -0.426 62.683 63.200 -0.151 0.000 0.844 278 S HN 0.399 nan 8.310 nan 0.000 0.459 279 V N 1.021 120.527 119.914 -0.680 0.000 2.379 279 V HA -0.136 3.983 4.120 -0.000 0.000 0.245 279 V C 2.190 177.895 176.094 -0.648 0.000 1.044 279 V CA 2.014 63.830 62.300 -0.806 0.000 1.036 279 V CB -0.827 30.669 31.823 -0.545 0.000 0.664 279 V HN 0.524 nan 8.190 nan 0.000 0.453 280 H N 0.361 119.190 119.070 -0.402 0.000 2.352 280 H HA -0.164 4.391 4.556 -0.000 0.000 0.299 280 H C 2.059 177.308 175.328 -0.131 0.000 1.097 280 H CA 2.286 58.213 56.048 -0.201 0.000 1.311 280 H CB -0.259 29.471 29.762 -0.055 0.000 1.377 280 H HN 0.159 nan 8.280 nan 0.000 0.504 281 V N 0.225 120.027 119.914 -0.188 0.000 2.343 281 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 281 V C 2.293 178.305 176.094 -0.136 0.000 1.051 281 V CA 1.904 64.114 62.300 -0.151 0.000 1.036 281 V CB -0.887 30.877 31.823 -0.099 0.000 0.654 281 V HN 0.439 nan 8.190 nan 0.000 0.451 282 F N -0.018 119.702 119.950 -0.382 0.000 2.161 282 F HA -0.206 4.321 4.527 -0.000 0.000 0.300 282 F C 2.249 178.023 175.800 -0.043 0.000 1.089 282 F CA 1.549 59.400 58.000 -0.248 0.000 1.282 282 F CB -0.398 38.297 39.000 -0.507 0.000 1.010 282 F HN 0.177 nan 8.300 nan 0.000 0.485 283 Y N 0.243 120.416 120.300 -0.212 0.000 2.242 283 Y HA -0.084 4.466 4.550 0.001 0.000 0.291 283 Y C 2.640 178.357 175.900 -0.304 0.000 1.137 283 Y CA 0.916 58.857 58.100 -0.265 0.000 1.181 283 Y CB -0.983 37.368 38.460 -0.182 0.000 0.989 283 Y HN -0.032 nan 8.280 nan 0.000 0.527 284 R N -0.573 119.800 120.500 -0.211 0.000 2.096 284 R HA -0.148 4.191 4.340 -0.000 0.000 0.235 284 R C 2.354 178.574 176.300 -0.133 0.000 1.127 284 R CA 1.192 57.130 56.100 -0.269 0.000 0.968 284 R CB -1.253 28.813 30.300 -0.391 0.000 0.861 284 R HN 0.350 nan 8.270 nan 0.000 0.440 285 C N 0.721 119.965 119.300 -0.094 0.000 2.413 285 C HA -0.129 4.331 4.460 -0.000 0.000 0.277 285 C C 2.715 177.661 174.990 -0.073 0.000 1.228 285 C CA 0.781 59.776 59.018 -0.038 0.000 1.731 285 C CB -0.873 26.872 27.740 0.009 0.000 2.042 285 C HN 0.535 nan 8.230 nan 0.000 0.468 286 Q N -0.694 119.002 119.800 -0.173 0.000 2.096 286 Q HA -0.278 4.062 4.340 -0.000 0.000 0.204 286 Q C 2.457 178.387 176.000 -0.116 0.000 0.982 286 Q CA 1.998 57.714 55.803 -0.146 0.000 0.850 286 Q CB -0.494 28.138 28.738 -0.176 0.000 0.901 286 Q HN 0.877 nan 8.270 nan 0.000 0.422 287 C N 0.307 119.544 119.300 -0.106 0.000 2.429 287 C HA -0.120 4.339 4.460 -0.000 0.000 0.277 287 C C 2.674 177.619 174.990 -0.075 0.000 1.262 287 C CA 1.404 60.365 59.018 -0.095 0.000 1.733 287 C CB -0.936 26.740 27.740 -0.107 0.000 2.010 287 C HN 0.493 nan 8.230 nan 0.000 0.483 288 T N 0.905 115.433 114.554 -0.043 0.000 2.777 288 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 288 T C 1.921 176.593 174.700 -0.047 0.000 1.040 288 T CA 2.455 64.551 62.100 -0.006 0.000 1.141 288 T CB -0.704 68.191 68.868 0.044 0.000 0.868 288 T HN 0.876 nan 8.240 nan 0.000 0.444 289 T N 0.573 115.088 114.554 -0.064 0.000 2.857 289 T HA -0.006 4.344 4.350 -0.000 0.000 0.266 289 T C 2.071 176.663 174.700 -0.179 0.000 1.048 289 T CA 0.667 62.700 62.100 -0.112 0.000 1.139 289 T CB -0.883 67.953 68.868 -0.053 0.000 0.874 289 T HN 0.170 nan 8.240 nan 0.000 0.455 290 V N 2.133 121.929 119.914 -0.196 0.000 2.407 290 V HA -0.121 3.999 4.120 -0.000 0.000 0.248 290 V C 2.854 178.834 176.094 -0.190 0.000 1.055 290 V CA 2.197 64.334 62.300 -0.272 0.000 1.049 290 V CB -0.789 30.728 31.823 -0.510 0.000 0.662 290 V HN 0.535 nan 8.190 nan 0.000 0.455 291 E N 0.590 120.711 120.200 -0.132 0.000 2.110 291 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 291 E C 2.121 178.679 176.600 -0.070 0.000 0.988 291 E CA 2.131 58.482 56.400 -0.081 0.000 0.804 291 E CB -0.486 29.190 29.700 -0.040 0.000 0.745 291 E HN 0.588 nan 8.360 nan 0.000 0.458 292 T N -0.060 114.447 114.554 -0.079 0.000 2.821 292 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 292 T C 1.916 176.570 174.700 -0.077 0.000 1.046 292 T CA 1.149 63.217 62.100 -0.054 0.000 1.139 292 T CB -0.334 68.474 68.868 -0.101 0.000 0.871 292 T HN 0.011 nan 8.240 nan 0.000 0.454 293 V N 1.697 121.515 119.914 -0.161 0.000 2.252 293 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 293 V C 2.667 178.704 176.094 -0.095 0.000 1.056 293 V CA 1.803 64.005 62.300 -0.164 0.000 1.022 293 V CB -0.595 31.102 31.823 -0.211 0.000 0.641 293 V HN 0.388 nan 8.190 nan 0.000 0.445 294 R N -0.268 120.176 120.500 -0.092 0.000 2.096 294 R HA -0.221 4.119 4.340 -0.000 0.000 0.240 294 R C 2.345 178.597 176.300 -0.080 0.000 1.139 294 R CA 2.097 58.152 56.100 -0.075 0.000 0.952 294 R CB -0.365 29.891 30.300 -0.073 0.000 0.854 294 R HN 0.655 nan 8.270 nan 0.000 0.436 295 E N 0.428 120.579 120.200 -0.082 0.000 2.077 295 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 295 E C 2.056 178.569 176.600 -0.146 0.000 0.989 295 E CA 1.014 57.305 56.400 -0.182 0.000 0.800 295 E CB -0.107 29.479 29.700 -0.191 0.000 0.746 295 E HN 0.285 nan 8.360 nan 0.000 0.452 296 L N 0.689 121.950 121.223 0.064 0.000 2.083 296 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 296 L C 2.506 179.412 176.870 0.060 0.000 1.083 296 L CA 1.176 56.113 54.840 0.162 0.000 0.752 296 L CB -0.440 41.670 42.059 0.085 0.000 0.899 296 L HN 0.165 nan 8.230 nan 0.000 0.433 297 T N -1.141 113.403 114.554 -0.017 0.000 2.746 297 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 297 T C 1.796 176.461 174.700 -0.058 0.000 1.039 297 T CA 1.086 63.164 62.100 -0.036 0.000 1.142 297 T CB -0.090 68.768 68.868 -0.016 0.000 0.866 297 T HN 0.264 nan 8.240 nan 0.000 0.444 298 E N 0.603 120.761 120.200 -0.070 0.000 2.072 298 E HA -0.033 4.317 4.350 -0.000 0.000 0.191 298 E C 1.884 178.419 176.600 -0.109 0.000 0.985 298 E CA 0.654 56.998 56.400 -0.093 0.000 0.801 298 E CB -0.501 29.124 29.700 -0.124 0.000 0.750 298 E HN 0.519 nan 8.360 nan 0.000 0.452 299 F N 1.928 121.720 119.950 -0.263 0.000 2.091 299 F HA -0.260 4.266 4.527 -0.000 0.000 0.299 299 F C 2.229 177.906 175.800 -0.205 0.000 1.103 299 F CA 1.757 59.618 58.000 -0.233 0.000 1.228 299 F CB -0.495 38.404 39.000 -0.168 0.000 0.984 299 F HN -0.010 nan 8.300 nan 0.000 0.477 300 A N 0.424 122.997 122.820 -0.413 0.000 1.917 300 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 300 A C 2.211 179.417 177.584 -0.630 0.000 1.182 300 A CA 2.108 53.645 52.037 -0.834 0.000 0.633 300 A CB -0.873 17.371 19.000 -1.259 0.000 0.819 300 A HN 0.519 nan 8.150 nan 0.000 0.448 301 K N 0.094 120.337 120.400 -0.262 0.000 2.228 301 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 301 K C 1.710 178.267 176.600 -0.072 0.000 1.045 301 K CA 1.591 57.866 56.287 -0.019 0.000 0.931 301 K CB -0.165 32.328 32.500 -0.011 0.000 0.727 301 K HN 0.468 nan 8.250 nan 0.000 0.458 302 S N 0.330 115.893 115.700 -0.228 0.000 2.535 302 S HA 0.167 4.637 4.470 -0.000 0.000 0.214 302 S C 0.557 175.082 174.600 -0.126 0.000 0.980 302 S CA -0.184 57.913 58.200 -0.171 0.000 0.907 302 S CB 0.139 63.172 63.200 -0.279 0.000 0.790 302 S HN 0.140 nan 8.310 nan 0.000 0.510 303 I N 3.598 124.010 120.570 -0.264 0.000 2.517 303 I HA 0.153 4.323 4.170 -0.000 0.000 0.285 303 I C -2.523 173.605 176.117 0.018 0.000 1.106 303 I CA -2.266 58.937 61.300 -0.162 0.000 1.402 303 I CB 0.327 38.205 38.000 -0.204 0.000 1.399 303 I HN -0.142 nan 8.210 nan 0.000 0.535 304 P HA -0.021 nan 4.420 nan 0.000 0.261 304 P C 0.290 177.660 177.300 0.116 0.000 1.183 304 P CA 0.693 63.827 63.100 0.057 0.000 0.761 304 P CB 0.627 32.385 31.700 0.097 0.000 0.785 305 S N 0.276 116.024 115.700 0.079 0.000 2.427 305 S HA -0.264 4.206 4.470 -0.000 0.000 0.253 305 S C 0.908 175.549 174.600 0.068 0.000 1.246 305 S CA 0.944 59.178 58.200 0.057 0.000 1.421 305 S CB -2.436 60.798 63.200 0.056 0.000 1.769 305 S HN 0.550 nan 8.310 nan 0.000 0.620 306 F N 2.712 122.654 119.950 -0.014 0.000 2.091 306 F HA -0.167 4.360 4.527 0.000 0.000 0.299 306 F C 2.251 178.034 175.800 -0.030 0.000 1.103 306 F CA 2.255 60.244 58.000 -0.019 0.000 1.228 306 F CB -0.365 38.613 39.000 -0.037 0.000 0.984 306 F HN 0.265 nan 8.300 nan 0.000 0.477 307 S N -0.612 115.122 115.700 0.057 0.000 2.474 307 S HA -0.145 4.325 4.470 -0.000 0.000 0.235 307 S C 1.969 176.488 174.600 -0.135 0.000 0.997 307 S CA 1.049 59.227 58.200 -0.037 0.000 0.949 307 S CB -0.564 62.659 63.200 0.039 0.000 0.766 307 S HN 0.590 nan 8.310 nan 0.000 0.517 308 S N 0.627 116.247 115.700 -0.133 0.000 2.593 308 S HA 0.233 4.703 4.470 -0.000 0.000 0.217 308 S C 0.474 174.928 174.600 -0.244 0.000 0.966 308 S CA -0.257 57.841 58.200 -0.170 0.000 0.914 308 S CB -0.431 62.699 63.200 -0.117 0.000 0.776 308 S HN 0.297 nan 8.310 nan 0.000 0.523 309 L N 1.520 122.585 121.223 -0.262 0.000 2.436 309 L HA 0.376 4.716 4.340 -0.000 0.000 0.265 309 L C 0.235 176.961 176.870 -0.240 0.000 1.168 309 L CA -0.904 53.792 54.840 -0.239 0.000 0.815 309 L CB 0.140 42.027 42.059 -0.286 0.000 1.109 309 L HN 0.149 nan 8.230 nan 0.000 0.462 310 F N 1.155 121.028 119.950 -0.128 0.000 2.595 310 F HA -0.078 4.448 4.527 -0.001 0.000 0.359 310 F C 1.120 176.845 175.800 -0.124 0.000 1.147 310 F CA 0.083 58.023 58.000 -0.100 0.000 1.341 310 F CB 0.330 39.290 39.000 -0.067 0.000 1.104 310 F HN 0.339 nan 8.300 nan 0.000 0.603 311 L N 3.275 124.557 121.223 0.098 0.000 2.127 311 L HA -0.274 4.066 4.340 -0.000 0.000 0.211 311 L C 2.324 179.213 176.870 0.032 0.000 1.089 311 L CA 1.692 56.546 54.840 0.023 0.000 0.757 311 L CB -0.852 41.232 42.059 0.041 0.000 0.899 311 L HN 0.739 nan 8.230 nan 0.000 0.434 312 N N -1.596 117.144 118.700 0.067 0.000 2.188 312 N HA -0.203 4.537 4.740 -0.000 0.000 0.184 312 N C 1.329 176.858 175.510 0.032 0.000 1.018 312 N CA 1.592 54.664 53.050 0.038 0.000 0.858 312 N CB -0.699 37.797 38.487 0.014 0.000 0.989 312 N HN 0.300 nan 8.380 nan 0.000 0.426 313 D N 1.079 121.498 120.400 0.031 0.000 2.144 313 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 313 D C 2.107 178.387 176.300 -0.033 0.000 0.978 313 D CA 0.833 54.836 54.000 0.006 0.000 0.833 313 D CB -0.185 40.618 40.800 0.005 0.000 0.961 313 D HN 0.465 nan 8.370 nan 0.000 0.470 314 Q N 0.146 119.863 119.800 -0.138 0.000 2.096 314 Q HA -0.114 4.225 4.340 -0.000 0.000 0.204 314 Q C 2.350 178.421 176.000 0.117 0.000 0.982 314 Q CA 0.976 56.670 55.803 -0.182 0.000 0.850 314 Q CB -0.044 28.512 28.738 -0.303 0.000 0.901 314 Q HN 0.167 nan 8.270 nan 0.000 0.422 315 V N 0.549 120.508 119.914 0.075 0.000 2.343 315 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 315 V C 2.189 178.346 176.094 0.105 0.000 1.051 315 V CA 2.149 64.501 62.300 0.087 0.000 1.036 315 V CB -0.801 31.053 31.823 0.052 0.000 0.654 315 V HN 0.441 nan 8.190 nan 0.000 0.451 316 T N 0.410 115.034 114.554 0.117 0.000 2.746 316 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 316 T C 1.873 176.714 174.700 0.235 0.000 1.039 316 T CA 1.317 63.528 62.100 0.185 0.000 1.142 316 T CB -0.294 68.655 68.868 0.136 0.000 0.866 316 T HN 0.134 nan 8.240 nan 0.000 0.444 317 L N 0.639 121.981 121.223 0.198 0.000 2.046 317 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 317 L C 2.324 179.318 176.870 0.208 0.000 1.077 317 L CA 1.433 56.411 54.840 0.231 0.000 0.747 317 L CB -1.229 41.029 42.059 0.332 0.000 0.896 317 L HN 0.294 nan 8.230 nan 0.000 0.432 318 L N -0.922 120.417 121.223 0.194 0.000 2.027 318 L HA -0.212 4.128 4.340 -0.000 0.000 0.206 318 L C 2.573 179.461 176.870 0.029 0.000 1.074 318 L CA 1.159 56.057 54.840 0.097 0.000 0.745 318 L CB -0.591 41.526 42.059 0.096 0.000 0.898 318 L HN 0.262 nan 8.230 nan 0.000 0.433 319 K N 0.124 120.537 120.400 0.022 0.000 2.015 319 K HA -0.257 4.062 4.320 -0.000 0.000 0.216 319 K C 2.059 178.544 176.600 -0.191 0.000 1.052 319 K CA 2.152 58.366 56.287 -0.121 0.000 0.937 319 K CB -0.305 32.104 32.500 -0.152 0.000 0.719 319 K HN 0.193 nan 8.250 nan 0.000 0.446 320 Y N -0.900 119.402 120.300 0.003 0.000 2.523 320 Y HA 0.124 4.673 4.550 -0.001 0.000 0.279 320 Y C 2.144 178.047 175.900 0.005 0.000 1.139 320 Y CA 0.780 58.885 58.100 0.009 0.000 1.296 320 Y CB 0.534 39.003 38.460 0.014 0.000 1.045 320 Y HN 0.279 nan 8.280 nan 0.000 0.538 321 G N -0.908 107.963 108.800 0.120 0.000 2.762 321 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.209 321 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.209 321 G C 1.619 176.489 174.900 -0.051 0.000 1.134 321 G CA 0.699 45.823 45.100 0.039 0.000 0.781 321 G HN 0.271 nan 8.290 nan 0.000 0.528 322 V N -0.865 118.997 119.914 -0.087 0.000 2.343 322 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 322 V C 2.293 178.157 176.094 -0.383 0.000 1.051 322 V CA 2.350 64.522 62.300 -0.213 0.000 1.036 322 V CB -1.242 30.432 31.823 -0.248 0.000 0.654 322 V HN 0.347 nan 8.190 nan 0.000 0.451 323 H N 0.691 119.562 119.070 -0.331 0.000 2.389 323 H HA 0.004 4.559 4.556 -0.001 0.000 0.299 323 H C 2.393 177.331 175.328 -0.650 0.000 1.081 323 H CA 1.864 57.546 56.048 -0.610 0.000 1.345 323 H CB -0.152 29.309 29.762 -0.502 0.000 1.393 323 H HN 0.554 nan 8.280 nan 0.000 0.520 324 E N 0.251 120.322 120.200 -0.215 0.000 2.085 324 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 324 E C 2.402 178.865 176.600 -0.228 0.000 0.994 324 E CA 0.904 57.200 56.400 -0.174 0.000 0.801 324 E CB -0.106 29.534 29.700 -0.101 0.000 0.743 324 E HN 0.526 nan 8.360 nan 0.000 0.453 325 A N 1.067 123.747 122.820 -0.232 0.000 1.898 325 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 325 A C 2.165 179.591 177.584 -0.264 0.000 1.181 325 A CA 0.968 52.877 52.037 -0.213 0.000 0.620 325 A CB -0.537 18.355 19.000 -0.180 0.000 0.819 325 A HN 0.137 nan 8.150 nan 0.000 0.442 326 I N -1.383 118.957 120.570 -0.384 0.000 2.163 326 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 326 I C 2.125 178.108 176.117 -0.223 0.000 1.085 326 I CA 1.411 62.471 61.300 -0.400 0.000 1.347 326 I CB -0.404 37.220 38.000 -0.627 0.000 1.044 326 I HN 0.282 nan 8.210 nan 0.000 0.408 327 F N 0.871 120.693 119.950 -0.214 0.000 2.325 327 F HA -0.020 4.507 4.527 0.000 0.000 0.299 327 F C 2.568 178.211 175.800 -0.261 0.000 1.090 327 F CA 0.603 58.451 58.000 -0.254 0.000 1.392 327 F CB -1.412 37.380 39.000 -0.347 0.000 1.053 327 F HN -0.005 nan 8.300 nan 0.000 0.521 328 A N 0.054 122.808 122.820 -0.110 0.000 1.877 328 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 328 A C 2.271 179.826 177.584 -0.047 0.000 1.186 328 A CA 1.712 53.649 52.037 -0.167 0.000 0.620 328 A CB -0.734 18.258 19.000 -0.013 0.000 0.822 328 A HN 0.321 nan 8.150 nan 0.000 0.443 329 M N -0.731 118.843 119.600 -0.044 0.000 2.319 329 M HA 0.029 4.509 4.480 -0.000 0.000 0.265 329 M C 2.099 178.391 176.300 -0.012 0.000 1.068 329 M CA 0.667 55.943 55.300 -0.039 0.000 1.118 329 M CB -0.322 32.154 32.600 -0.206 0.000 1.395 329 M HN 0.435 nan 8.290 nan 0.000 0.435 330 L N 0.565 121.783 121.223 -0.009 0.000 2.051 330 L HA -0.276 4.064 4.340 -0.000 0.000 0.214 330 L C 2.648 179.526 176.870 0.013 0.000 1.076 330 L CA 1.898 56.736 54.840 -0.003 0.000 0.758 330 L CB -0.565 41.503 42.059 0.014 0.000 0.890 330 L HN 0.332 nan 8.230 nan 0.000 0.433 331 A N -0.952 121.920 122.820 0.086 0.000 1.986 331 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 331 A C 2.323 179.987 177.584 0.134 0.000 1.171 331 A CA 2.119 54.247 52.037 0.152 0.000 0.640 331 A CB -0.657 18.553 19.000 0.351 0.000 0.811 331 A HN 0.558 nan 8.150 nan 0.000 0.451 332 S N -0.364 115.413 115.700 0.128 0.000 2.419 332 S HA -0.145 4.325 4.470 -0.000 0.000 0.235 332 S C 1.480 176.132 174.600 0.087 0.000 1.019 332 S CA 1.567 59.833 58.200 0.110 0.000 0.982 332 S CB -0.504 62.758 63.200 0.103 0.000 0.789 332 S HN 0.847 nan 8.310 nan 0.000 0.490 333 I N -1.954 118.654 120.570 0.064 0.000 3.974 333 I HA 0.394 4.564 4.170 -0.000 0.000 0.334 333 I C -0.326 175.838 176.117 0.079 0.000 1.437 333 I CA -0.331 61.011 61.300 0.070 0.000 1.113 333 I CB 0.409 38.436 38.000 0.045 0.000 1.063 333 I HN -0.123 nan 8.210 nan 0.000 0.400 334 V N 3.013 122.968 119.914 0.068 0.000 2.581 334 V HA 0.487 4.607 4.120 -0.000 0.000 0.303 334 V C -0.469 175.730 176.094 0.174 0.000 1.041 334 V CA -0.416 61.930 62.300 0.076 0.000 0.907 334 V CB 1.848 33.621 31.823 -0.083 0.000 0.994 334 V HN 0.655 nan 8.190 nan 0.000 0.442 335 N N 2.462 121.326 118.700 0.274 0.000 2.761 335 N HA 0.343 5.083 4.740 -0.000 0.000 0.283 335 N C 0.531 176.226 175.510 0.307 0.000 1.377 335 N CA -0.795 52.407 53.050 0.254 0.000 0.791 335 N CB 0.770 39.394 38.487 0.228 0.000 1.540 335 N HN 0.523 nan 8.380 nan 0.000 0.539 336 K N -1.496 119.037 120.400 0.221 0.000 2.286 336 K HA -0.130 4.190 4.320 -0.000 0.000 0.203 336 K C -0.277 176.418 176.600 0.158 0.000 1.045 336 K CA 1.600 57.997 56.287 0.182 0.000 0.935 336 K CB -0.189 32.377 32.500 0.109 0.000 0.737 336 K HN 0.398 nan 8.250 nan 0.000 0.460 337 D N 0.385 120.927 120.400 0.236 0.000 2.346 337 D HA 0.156 4.796 4.640 -0.000 0.000 0.206 337 D C 0.837 177.302 176.300 0.276 0.000 1.001 337 D CA 1.028 55.180 54.000 0.254 0.000 0.871 337 D CB 1.068 42.068 40.800 0.334 0.000 0.943 337 D HN 0.485 nan 8.370 nan 0.000 0.518 338 G N 0.062 109.048 108.800 0.309 0.000 2.345 338 G HA2 0.323 4.283 3.960 -0.000 0.000 0.285 338 G HA3 0.323 4.283 3.960 -0.000 0.000 0.285 338 G C -2.004 172.830 174.900 -0.110 0.000 1.297 338 G CA -0.498 44.579 45.100 -0.039 0.000 0.875 338 G HN 0.193 nan 8.290 nan 0.000 0.506 339 L N -1.305 119.607 121.223 -0.519 0.000 2.445 339 L HA 0.865 5.205 4.340 -0.000 0.000 0.262 339 L C -0.810 175.933 176.870 -0.212 0.000 0.974 339 L CA -1.240 53.474 54.840 -0.210 0.000 0.822 339 L CB 1.868 43.877 42.059 -0.082 0.000 1.339 339 L HN 0.623 nan 8.230 nan 0.000 0.409 340 L N 4.031 125.284 121.223 0.049 0.000 2.453 340 L HA 0.438 4.778 4.340 -0.000 0.000 0.272 340 L C 0.264 177.173 176.870 0.064 0.000 1.182 340 L CA -0.248 54.664 54.840 0.120 0.000 0.858 340 L CB 1.235 43.382 42.059 0.147 0.000 1.120 340 L HN 0.640 nan 8.230 nan 0.000 0.474 341 V N 0.647 120.595 119.914 0.055 0.000 3.113 341 V HA 0.833 4.953 4.120 -0.000 0.000 0.316 341 V C 0.458 176.515 176.094 -0.061 0.000 1.125 341 V CA -0.742 61.591 62.300 0.055 0.000 1.026 341 V CB 1.499 33.423 31.823 0.169 0.000 1.080 341 V HN 0.977 nan 8.190 nan 0.000 0.444 342 A N 1.916 124.712 122.820 -0.039 0.000 2.312 342 A HA -0.194 4.126 4.320 -0.000 0.000 0.286 342 A C 0.910 178.434 177.584 -0.099 0.000 1.425 342 A CA 1.235 53.188 52.037 -0.139 0.000 0.748 342 A CB -2.493 16.145 19.000 -0.604 0.000 1.126 342 A HN 2.252 nan 8.150 nan 0.000 0.368 343 N N -2.341 116.342 118.700 -0.029 0.000 2.747 343 N HA -0.121 4.619 4.740 -0.000 0.000 0.249 343 N C 1.527 177.018 175.510 -0.032 0.000 1.107 343 N CA 2.851 55.885 53.050 -0.027 0.000 0.707 343 N CB -1.288 37.178 38.487 -0.035 0.000 1.054 343 N HN 2.489 nan 8.380 nan 0.000 0.555 344 G N -2.968 105.825 108.800 -0.012 0.000 2.179 344 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.260 344 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.260 344 G C 1.031 175.938 174.900 0.012 0.000 0.977 344 G CA 0.750 45.859 45.100 0.015 0.000 0.641 344 G HN 0.537 nan 8.290 nan 0.000 0.533 345 S N -0.180 115.494 115.700 -0.043 0.000 2.453 345 S HA 0.373 4.843 4.470 -0.000 0.000 0.231 345 S C 1.248 175.842 174.600 -0.010 0.000 1.005 345 S CA 1.096 59.268 58.200 -0.047 0.000 0.949 345 S CB 0.271 63.384 63.200 -0.145 0.000 0.774 345 S HN 1.589 nan 8.310 nan 0.000 0.510 346 G N 0.115 108.903 108.800 -0.019 0.000 2.612 346 G HA2 0.620 4.580 3.960 -0.000 0.000 0.298 346 G HA3 0.620 4.580 3.960 -0.000 0.000 0.298 346 G C -1.850 173.153 174.900 0.172 0.000 1.336 346 G CA -0.673 44.461 45.100 0.056 0.000 0.953 346 G HN 0.157 nan 8.290 nan 0.000 0.482 347 F N 2.293 122.277 119.950 0.056 0.000 2.499 347 F HA 0.594 5.121 4.527 0.000 0.000 0.333 347 F C -0.694 175.182 175.800 0.127 0.000 1.138 347 F CA -0.772 57.278 58.000 0.082 0.000 0.945 347 F CB 2.068 41.100 39.000 0.053 0.000 1.181 347 F HN 0.339 nan 8.300 nan 0.000 0.435 348 V N 4.931 124.704 119.914 -0.236 0.000 2.370 348 V HA 0.321 4.441 4.120 -0.000 0.000 0.279 348 V C 0.259 176.259 176.094 -0.157 0.000 1.029 348 V CA -0.585 61.713 62.300 -0.003 0.000 0.870 348 V CB 1.428 33.361 31.823 0.184 0.000 0.984 348 V HN 0.844 nan 8.190 nan 0.000 0.451 349 T N 2.157 116.765 114.554 0.089 0.000 2.913 349 T HA 0.227 4.577 4.350 -0.000 0.000 0.297 349 T C 1.056 175.790 174.700 0.058 0.000 1.029 349 T CA -0.321 61.839 62.100 0.099 0.000 1.104 349 T CB 1.106 70.108 68.868 0.224 0.000 0.964 349 T HN 0.630 nan 8.240 nan 0.000 0.532 350 R N 0.493 120.934 120.500 -0.099 0.000 2.092 350 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 350 R C 1.994 178.185 176.300 -0.182 0.000 1.119 350 R CA 0.962 56.836 56.100 -0.377 0.000 0.970 350 R CB -0.110 29.781 30.300 -0.683 0.000 0.864 350 R HN 0.696 nan 8.270 nan 0.000 0.440 351 E N 0.300 120.478 120.200 -0.037 0.000 2.058 351 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 351 E C 1.567 178.233 176.600 0.110 0.000 0.997 351 E CA 1.036 57.453 56.400 0.028 0.000 0.801 351 E CB -0.496 29.241 29.700 0.061 0.000 0.746 351 E HN 0.286 nan 8.360 nan 0.000 0.450 352 F N 1.311 121.275 119.950 0.023 0.000 2.095 352 F HA -0.214 4.312 4.527 -0.000 0.000 0.298 352 F C 1.889 177.710 175.800 0.036 0.000 1.104 352 F CA 1.019 59.049 58.000 0.051 0.000 1.232 352 F CB -0.386 38.667 39.000 0.088 0.000 0.987 352 F HN -0.015 nan 8.300 nan 0.000 0.475 353 L N 0.616 121.718 121.223 -0.201 0.000 2.083 353 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 353 L C 2.514 179.286 176.870 -0.164 0.000 1.083 353 L CA 1.509 56.188 54.840 -0.269 0.000 0.752 353 L CB -1.427 40.581 42.059 -0.084 0.000 0.899 353 L HN 0.146 nan 8.230 nan 0.000 0.433 354 R N -0.753 119.680 120.500 -0.113 0.000 2.189 354 R HA -0.092 4.248 4.340 -0.000 0.000 0.223 354 R C 2.211 178.483 176.300 -0.047 0.000 1.092 354 R CA 1.169 57.227 56.100 -0.070 0.000 0.989 354 R CB -0.201 30.060 30.300 -0.064 0.000 0.876 354 R HN 0.493 nan 8.270 nan 0.000 0.457 355 S N -0.226 115.442 115.700 -0.054 0.000 2.558 355 S HA 0.102 4.572 4.470 -0.000 0.000 0.217 355 S C 0.774 175.351 174.600 -0.039 0.000 0.975 355 S CA -0.252 57.941 58.200 -0.012 0.000 0.912 355 S CB -0.039 63.205 63.200 0.073 0.000 0.776 355 S HN 0.058 nan 8.310 nan 0.000 0.526 356 L N 1.728 122.892 121.223 -0.099 0.000 2.466 356 L HA 0.373 4.713 4.340 -0.000 0.000 0.257 356 L C 1.137 178.023 176.870 0.027 0.000 1.189 356 L CA -1.044 53.761 54.840 -0.058 0.000 0.813 356 L CB 0.239 42.237 42.059 -0.101 0.000 1.118 356 L HN 0.092 nan 8.230 nan 0.000 0.471 357 R N 0.722 121.274 120.500 0.088 0.000 2.678 357 R HA -0.120 4.220 4.340 -0.000 0.000 0.264 357 R C 0.995 177.316 176.300 0.035 0.000 0.995 357 R CA -0.048 56.105 56.100 0.089 0.000 1.098 357 R CB 0.265 30.664 30.300 0.164 0.000 0.949 357 R HN 0.438 nan 8.270 nan 0.000 0.422 358 K N 3.498 123.871 120.400 -0.045 0.000 2.052 358 K HA -0.177 4.142 4.320 -0.000 0.000 0.215 358 K C -0.805 175.688 176.600 -0.179 0.000 1.053 358 K CA 2.117 58.348 56.287 -0.093 0.000 0.934 358 K CB -0.983 31.461 32.500 -0.094 0.000 0.717 358 K HN 0.473 nan 8.250 nan 0.000 0.450 359 P HA -0.140 nan 4.420 nan 0.000 0.217 359 P C 1.113 178.128 177.300 -0.474 0.000 1.150 359 P CA 1.453 64.245 63.100 -0.515 0.000 0.832 359 P CB -0.085 31.106 31.700 -0.849 0.000 0.787 360 F N 1.565 121.418 119.950 -0.160 0.000 2.118 360 F HA -0.105 4.422 4.527 -0.001 0.000 0.293 360 F C 2.836 178.602 175.800 -0.056 0.000 1.102 360 F CA 1.666 59.587 58.000 -0.131 0.000 1.247 360 F CB -1.839 37.069 39.000 -0.154 0.000 1.017 360 F HN -0.045 nan 8.300 nan 0.000 0.475 361 S N -0.131 115.628 115.700 0.099 0.000 2.387 361 S HA -0.249 4.221 4.470 -0.000 0.000 0.230 361 S C 1.580 176.194 174.600 0.024 0.000 1.035 361 S CA 1.831 60.052 58.200 0.036 0.000 1.014 361 S CB -0.782 62.417 63.200 -0.001 0.000 0.836 361 S HN 0.299 nan 8.310 nan 0.000 0.466 362 D N 1.768 122.161 120.400 -0.012 0.000 2.269 362 D HA 0.053 4.693 4.640 -0.000 0.000 0.208 362 D C 1.887 178.191 176.300 0.007 0.000 0.963 362 D CA 1.022 55.011 54.000 -0.020 0.000 0.864 362 D CB -0.309 40.454 40.800 -0.061 0.000 0.936 362 D HN 0.741 nan 8.370 nan 0.000 0.505 363 I N -2.255 118.337 120.570 0.035 0.000 2.584 363 I HA -0.041 4.129 4.170 -0.000 0.000 0.255 363 I C 1.810 177.997 176.117 0.118 0.000 1.145 363 I CA 0.813 62.175 61.300 0.103 0.000 1.462 363 I CB -0.215 37.892 38.000 0.177 0.000 1.102 363 I HN -0.130 nan 8.210 nan 0.000 0.433 364 I N 1.477 122.126 120.570 0.132 0.000 2.333 364 I HA -0.156 4.014 4.170 -0.000 0.000 0.246 364 I C 2.633 178.867 176.117 0.196 0.000 1.106 364 I CA 1.119 62.514 61.300 0.158 0.000 1.411 364 I CB -0.354 37.766 38.000 0.201 0.000 1.082 364 I HN 0.214 nan 8.210 nan 0.000 0.420 365 E N 1.929 122.220 120.200 0.150 0.000 2.058 365 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 365 E C -0.665 176.027 176.600 0.154 0.000 0.997 365 E CA 1.824 58.316 56.400 0.153 0.000 0.801 365 E CB -1.225 28.506 29.700 0.052 0.000 0.746 365 E HN 0.256 nan 8.360 nan 0.000 0.450 366 P HA -0.112 nan 4.420 nan 0.000 0.219 366 P C 0.657 177.979 177.300 0.037 0.000 1.146 366 P CA 1.470 64.603 63.100 0.055 0.000 0.808 366 P CB 0.076 31.783 31.700 0.011 0.000 0.779 367 K N -1.292 119.074 120.400 -0.056 0.000 2.057 367 K HA -0.041 4.279 4.320 -0.000 0.000 0.206 367 K C 1.755 178.336 176.600 -0.032 0.000 1.050 367 K CA 1.239 57.414 56.287 -0.186 0.000 0.935 367 K CB -1.233 31.015 32.500 -0.420 0.000 0.715 367 K HN 0.071 nan 8.250 nan 0.000 0.439 368 F N 1.660 121.615 119.950 0.008 0.000 2.065 368 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 368 F C 2.097 177.936 175.800 0.065 0.000 1.112 368 F CA 1.651 59.678 58.000 0.045 0.000 1.212 368 F CB -0.332 38.685 39.000 0.028 0.000 0.975 368 F HN 0.139 nan 8.300 nan 0.000 0.476 369 E N -0.676 119.676 120.200 0.254 0.000 2.058 369 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 369 E C 2.073 178.756 176.600 0.139 0.000 0.997 369 E CA 1.649 58.148 56.400 0.164 0.000 0.801 369 E CB -0.496 29.279 29.700 0.126 0.000 0.746 369 E HN 0.408 nan 8.360 nan 0.000 0.450 370 F N 1.289 121.263 119.950 0.039 0.000 2.095 370 F HA -0.233 4.295 4.527 0.000 0.000 0.298 370 F C 2.203 178.048 175.800 0.076 0.000 1.104 370 F CA 1.632 59.653 58.000 0.035 0.000 1.232 370 F CB -0.314 38.671 39.000 -0.025 0.000 0.987 370 F HN -0.031 nan 8.300 nan 0.000 0.475 371 A N 0.124 123.058 122.820 0.190 0.000 1.898 371 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 371 A C 2.300 179.936 177.584 0.086 0.000 1.181 371 A CA 2.253 54.385 52.037 0.158 0.000 0.620 371 A CB -1.642 17.408 19.000 0.082 0.000 0.819 371 A HN 0.482 nan 8.150 nan 0.000 0.442 372 V N -1.904 118.057 119.914 0.078 0.000 2.427 372 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 372 V C 2.019 178.110 176.094 -0.006 0.000 1.051 372 V CA 2.263 64.601 62.300 0.063 0.000 1.048 372 V CB -0.923 30.960 31.823 0.100 0.000 0.666 372 V HN 0.487 nan 8.190 nan 0.000 0.456 373 K N -0.410 119.955 120.400 -0.058 0.000 2.026 373 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 373 K C 2.053 178.557 176.600 -0.160 0.000 1.048 373 K CA 1.868 58.086 56.287 -0.116 0.000 0.929 373 K CB -0.446 31.961 32.500 -0.155 0.000 0.713 373 K HN 0.497 nan 8.250 nan 0.000 0.439 374 F N 2.981 122.684 119.950 -0.412 0.000 2.126 374 F HA -0.208 4.320 4.527 0.000 0.000 0.299 374 F C 1.707 177.384 175.800 -0.204 0.000 1.096 374 F CA 1.429 59.194 58.000 -0.392 0.000 1.255 374 F CB -0.248 38.483 39.000 -0.448 0.000 0.997 374 F HN 0.046 nan 8.300 nan 0.000 0.479 375 N N 0.492 119.138 118.700 -0.090 0.000 2.364 375 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 375 N C 1.833 177.246 175.510 -0.161 0.000 1.022 375 N CA 1.049 54.031 53.050 -0.113 0.000 0.883 375 N CB -0.589 37.900 38.487 0.003 0.000 0.965 375 N HN 0.393 nan 8.380 nan 0.000 0.438 376 A N 0.335 123.056 122.820 -0.164 0.000 2.121 376 A HA 0.024 4.344 4.320 -0.000 0.000 0.218 376 A C 2.078 179.546 177.584 -0.193 0.000 1.154 376 A CA 0.510 52.462 52.037 -0.142 0.000 0.679 376 A CB -0.402 18.532 19.000 -0.109 0.000 0.795 376 A HN 0.231 nan 8.150 nan 0.000 0.458 377 L N -1.196 119.838 121.223 -0.316 0.000 2.395 377 L HA -0.016 4.324 4.340 -0.000 0.000 0.218 377 L C 0.322 176.998 176.870 -0.323 0.000 1.130 377 L CA 0.573 55.193 54.840 -0.366 0.000 0.826 377 L CB -0.566 41.160 42.059 -0.556 0.000 0.941 377 L HN 0.460 nan 8.230 nan 0.000 0.451 378 E N 0.567 120.610 120.200 -0.262 0.000 2.389 378 E HA -0.199 4.151 4.350 -0.000 0.000 0.243 378 E C -0.217 176.331 176.600 -0.086 0.000 1.154 378 E CA -0.025 56.295 56.400 -0.133 0.000 0.723 378 E CB -1.634 28.033 29.700 -0.054 0.000 1.261 378 E HN 0.428 nan 8.360 nan 0.000 0.390 379 L N 1.018 122.118 121.223 -0.204 0.000 2.467 379 L HA 0.155 4.494 4.340 -0.000 0.000 0.270 379 L C 1.084 177.966 176.870 0.020 0.000 1.205 379 L CA 0.244 55.014 54.840 -0.116 0.000 0.828 379 L CB 0.181 42.100 42.059 -0.232 0.000 1.101 379 L HN 0.183 nan 8.230 nan 0.000 0.479 380 D N -1.223 119.231 120.400 0.089 0.000 2.616 380 D HA 0.140 4.780 4.640 -0.000 0.000 0.260 380 D C 0.194 176.514 176.300 0.033 0.000 1.158 380 D CA -0.601 53.434 54.000 0.058 0.000 1.085 380 D CB 0.621 41.441 40.800 0.034 0.000 1.222 380 D HN 0.330 nan 8.370 nan 0.000 0.626 381 D N -0.920 119.505 120.400 0.041 0.000 2.224 381 D HA -0.115 4.524 4.640 -0.000 0.000 0.205 381 D C 1.916 178.122 176.300 -0.157 0.000 0.965 381 D CA 1.436 55.440 54.000 0.006 0.000 0.852 381 D CB -0.025 40.951 40.800 0.292 0.000 0.947 381 D HN 0.453 nan 8.370 nan 0.000 0.494 382 S N 0.839 116.397 115.700 -0.235 0.000 2.406 382 S HA -0.127 4.343 4.470 -0.000 0.000 0.228 382 S C 1.489 175.982 174.600 -0.179 0.000 1.020 382 S CA 0.806 58.738 58.200 -0.446 0.000 0.965 382 S CB -0.008 62.810 63.200 -0.636 0.000 0.798 382 S HN 0.041 nan 8.310 nan 0.000 0.488 383 D N 1.987 122.410 120.400 0.039 0.000 2.117 383 D HA 0.040 4.679 4.640 -0.000 0.000 0.198 383 D C 2.044 178.408 176.300 0.107 0.000 0.982 383 D CA 0.918 55.010 54.000 0.153 0.000 0.828 383 D CB -0.416 40.488 40.800 0.174 0.000 0.967 383 D HN 0.371 nan 8.370 nan 0.000 0.464 384 L N 0.933 122.170 121.223 0.023 0.000 2.131 384 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 384 L C 2.577 179.458 176.870 0.018 0.000 1.092 384 L CA 0.855 55.742 54.840 0.078 0.000 0.759 384 L CB -0.359 41.716 42.059 0.027 0.000 0.903 384 L HN -0.032 nan 8.230 nan 0.000 0.435 385 A N 0.226 122.897 122.820 -0.250 0.000 1.883 385 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 385 A C 2.215 179.932 177.584 0.220 0.000 1.186 385 A CA 1.606 53.585 52.037 -0.096 0.000 0.624 385 A CB -0.688 18.257 19.000 -0.090 0.000 0.822 385 A HN 0.369 nan 8.150 nan 0.000 0.444 386 L N -2.356 118.983 121.223 0.193 0.000 2.156 386 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 386 L C 2.407 179.470 176.870 0.321 0.000 1.095 386 L CA 1.066 56.069 54.840 0.272 0.000 0.770 386 L CB -0.448 41.757 42.059 0.244 0.000 0.914 386 L HN 0.472 nan 8.230 nan 0.000 0.439 387 F N 0.885 120.938 119.950 0.172 0.000 2.075 387 F HA -0.253 4.274 4.527 0.000 0.000 0.297 387 F C 2.208 178.102 175.800 0.157 0.000 1.113 387 F CA 1.603 59.709 58.000 0.177 0.000 1.218 387 F CB -0.168 38.948 39.000 0.193 0.000 0.984 387 F HN -0.118 nan 8.300 nan 0.000 0.472 388 I N 0.616 121.271 120.570 0.141 0.000 2.226 388 I HA -0.266 3.903 4.170 -0.000 0.000 0.245 388 I C 2.666 178.874 176.117 0.152 0.000 1.100 388 I CA 1.506 62.827 61.300 0.036 0.000 1.374 388 I CB -1.229 36.765 38.000 -0.009 0.000 1.057 388 I HN 0.219 nan 8.210 nan 0.000 0.413 389 A N 0.317 123.336 122.820 0.332 0.000 1.883 389 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 389 A C 2.530 180.209 177.584 0.158 0.000 1.186 389 A CA 2.177 54.400 52.037 0.309 0.000 0.624 389 A CB -1.193 17.993 19.000 0.310 0.000 0.822 389 A HN 0.423 nan 8.150 nan 0.000 0.444 390 A N -0.287 122.602 122.820 0.116 0.000 1.902 390 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 390 A C 2.135 179.702 177.584 -0.029 0.000 1.181 390 A CA 1.487 53.561 52.037 0.062 0.000 0.623 390 A CB -0.602 18.437 19.000 0.065 0.000 0.818 390 A HN 0.508 nan 8.150 nan 0.000 0.443 391 I N -0.376 120.108 120.570 -0.144 0.000 2.163 391 I HA -0.285 3.884 4.170 -0.000 0.000 0.243 391 I C 2.267 178.363 176.117 -0.034 0.000 1.085 391 I CA 1.535 62.738 61.300 -0.162 0.000 1.347 391 I CB -0.285 37.553 38.000 -0.270 0.000 1.044 391 I HN 0.316 nan 8.210 nan 0.000 0.408 392 I N -0.021 120.559 120.570 0.017 0.000 2.315 392 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 392 I C 1.310 177.496 176.117 0.115 0.000 1.117 392 I CA 1.102 62.438 61.300 0.060 0.000 1.404 392 I CB -0.042 37.978 38.000 0.034 0.000 1.071 392 I HN 0.137 nan 8.210 nan 0.000 0.419 393 L N 1.058 122.349 121.223 0.113 0.000 2.968 393 L HA 0.103 4.442 4.340 -0.000 0.000 0.235 393 L C 0.407 177.334 176.870 0.094 0.000 1.323 393 L CA -0.183 54.741 54.840 0.141 0.000 1.159 393 L CB -0.022 42.134 42.059 0.161 0.000 1.523 393 L HN 0.297 nan 8.230 nan 0.000 0.468 394 C N -0.118 119.225 119.300 0.072 0.000 2.555 394 C HA 0.335 4.795 4.460 -0.000 0.000 0.385 394 C C 2.037 177.050 174.990 0.037 0.000 1.296 394 C CA -0.372 58.672 59.018 0.044 0.000 1.757 394 C CB -0.296 27.461 27.740 0.027 0.000 2.445 394 C HN 0.778 nan 8.230 nan 0.000 0.571 395 G N 3.794 112.612 108.800 0.030 0.000 2.598 395 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.215 395 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.215 395 G C 0.769 175.667 174.900 -0.004 0.000 1.131 395 G CA 0.934 46.046 45.100 0.020 0.000 0.785 395 G HN 0.935 nan 8.290 nan 0.000 0.539 396 D N -0.416 119.974 120.400 -0.016 0.000 2.388 396 D HA 0.092 4.732 4.640 -0.000 0.000 0.221 396 D C 0.715 176.957 176.300 -0.097 0.000 1.133 396 D CA -0.586 53.390 54.000 -0.040 0.000 0.831 396 D CB 0.146 40.932 40.800 -0.024 0.000 0.962 396 D HN -0.113 nan 8.370 nan 0.000 0.502 397 R N 1.489 121.915 120.500 -0.124 0.000 2.590 397 R HA 0.270 4.610 4.340 -0.000 0.000 0.274 397 R C -2.311 173.784 176.300 -0.341 0.000 1.061 397 R CA -1.931 53.993 56.100 -0.294 0.000 1.081 397 R CB -0.706 29.467 30.300 -0.213 0.000 0.984 397 R HN 0.133 nan 8.270 nan 0.000 0.448 398 P HA 0.055 nan 4.420 nan 0.000 0.267 398 P C 0.573 177.762 177.300 -0.184 0.000 1.205 398 P CA 0.583 63.492 63.100 -0.318 0.000 0.765 398 P CB 0.515 32.015 31.700 -0.333 0.000 0.828 399 G N 2.255 111.008 108.800 -0.078 0.000 2.148 399 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.254 399 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.254 399 G C 0.014 174.903 174.900 -0.019 0.000 0.981 399 G CA -0.503 44.582 45.100 -0.024 0.000 0.670 399 G HN 0.504 nan 8.290 nan 0.000 0.528 400 L N 0.212 121.414 121.223 -0.036 0.000 2.455 400 L HA 0.308 4.648 4.340 -0.000 0.000 0.272 400 L C 1.974 178.836 176.870 -0.013 0.000 1.174 400 L CA 0.135 54.966 54.840 -0.016 0.000 0.869 400 L CB 0.970 43.017 42.059 -0.019 0.000 1.130 400 L HN 0.419 nan 8.230 nan 0.000 0.474 401 M N 3.262 122.857 119.600 -0.009 0.000 2.171 401 M HA -0.059 4.421 4.480 -0.000 0.000 0.260 401 M C 0.763 177.061 176.300 -0.005 0.000 1.087 401 M CA 1.357 56.645 55.300 -0.020 0.000 1.154 401 M CB 0.156 32.730 32.600 -0.044 0.000 1.331 401 M HN 0.541 nan 8.290 nan 0.000 0.431 402 N N 1.060 119.771 118.700 0.019 0.000 3.105 402 N HA 0.164 4.904 4.740 -0.000 0.000 0.256 402 N C 0.416 175.939 175.510 0.022 0.000 1.174 402 N CA -0.089 52.979 53.050 0.030 0.000 1.030 402 N CB 0.556 39.081 38.487 0.064 0.000 1.305 402 N HN 0.096 nan 8.380 nan 0.000 0.509 403 V N 3.504 123.425 119.914 0.012 0.000 2.255 403 V HA -0.135 3.985 4.120 -0.000 0.000 0.247 403 V C -0.701 175.403 176.094 0.016 0.000 1.051 403 V CA 1.695 64.001 62.300 0.010 0.000 1.018 403 V CB -1.088 30.736 31.823 0.002 0.000 0.641 403 V HN 0.469 nan 8.190 nan 0.000 0.445 404 P HA -0.163 nan 4.420 nan 0.000 0.218 404 P C 1.717 179.029 177.300 0.020 0.000 1.148 404 P CA 1.426 64.536 63.100 0.017 0.000 0.822 404 P CB -0.052 31.656 31.700 0.014 0.000 0.784 405 R N -0.436 120.078 120.500 0.023 0.000 2.080 405 R HA -0.032 4.308 4.340 -0.000 0.000 0.222 405 R C 1.884 178.202 176.300 0.030 0.000 1.107 405 R CA 0.910 57.024 56.100 0.023 0.000 0.980 405 R CB -0.625 29.689 30.300 0.023 0.000 0.879 405 R HN -0.024 nan 8.270 nan 0.000 0.439 406 V N 1.656 121.590 119.914 0.034 0.000 2.343 406 V HA -0.234 3.885 4.120 -0.000 0.000 0.247 406 V C 1.937 178.062 176.094 0.052 0.000 1.051 406 V CA 2.040 64.370 62.300 0.049 0.000 1.036 406 V CB -0.454 31.398 31.823 0.049 0.000 0.654 406 V HN 0.421 nan 8.190 nan 0.000 0.451 407 E N 0.397 120.620 120.200 0.039 0.000 2.118 407 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 407 E C 2.320 178.943 176.600 0.037 0.000 0.992 407 E CA 1.328 57.751 56.400 0.038 0.000 0.804 407 E CB -0.348 29.369 29.700 0.029 0.000 0.741 407 E HN 0.618 nan 8.360 nan 0.000 0.458 408 A N 1.137 123.975 122.820 0.030 0.000 1.902 408 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 408 A C 2.168 179.766 177.584 0.024 0.000 1.181 408 A CA 1.084 53.133 52.037 0.020 0.000 0.623 408 A CB -0.501 18.507 19.000 0.013 0.000 0.818 408 A HN 0.131 nan 8.150 nan 0.000 0.443 409 I N -0.923 119.674 120.570 0.045 0.000 2.353 409 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 409 I C 2.737 178.903 176.117 0.083 0.000 1.119 409 I CA 1.435 62.776 61.300 0.069 0.000 1.417 409 I CB -0.321 37.741 38.000 0.104 0.000 1.078 409 I HN 0.464 nan 8.210 nan 0.000 0.421 410 Q N 0.831 120.682 119.800 0.084 0.000 2.084 410 Q HA -0.297 4.043 4.340 -0.000 0.000 0.202 410 Q C 1.753 177.801 176.000 0.080 0.000 0.978 410 Q CA 2.237 58.097 55.803 0.094 0.000 0.844 410 Q CB -0.040 28.748 28.738 0.083 0.000 0.898 410 Q HN 0.447 nan 8.270 nan 0.000 0.426 411 D N -1.051 119.381 120.400 0.052 0.000 2.144 411 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 411 D C 1.582 177.877 176.300 -0.009 0.000 0.984 411 D CA 1.779 55.804 54.000 0.041 0.000 0.834 411 D CB 0.063 40.879 40.800 0.026 0.000 0.955 411 D HN 0.201 nan 8.370 nan 0.000 0.465 412 T N -0.211 114.304 114.554 -0.065 0.000 2.746 412 T HA -0.121 4.228 4.350 -0.000 0.000 0.267 412 T C 1.998 176.523 174.700 -0.292 0.000 1.039 412 T CA 1.006 62.970 62.100 -0.227 0.000 1.142 412 T CB -0.229 68.471 68.868 -0.280 0.000 0.866 412 T HN 0.201 nan 8.240 nan 0.000 0.444 413 I N 0.525 121.061 120.570 -0.056 0.000 2.252 413 I HA -0.096 4.074 4.170 -0.000 0.000 0.245 413 I C 2.223 178.437 176.117 0.160 0.000 1.102 413 I CA 1.101 62.488 61.300 0.145 0.000 1.385 413 I CB -0.336 37.832 38.000 0.280 0.000 1.064 413 I HN 0.183 nan 8.210 nan 0.000 0.414 414 L N 0.030 121.350 121.223 0.162 0.000 2.093 414 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 414 L C 2.789 179.733 176.870 0.124 0.000 1.085 414 L CA 1.174 56.176 54.840 0.269 0.000 0.755 414 L CB -0.566 41.692 42.059 0.332 0.000 0.904 414 L HN 0.183 nan 8.230 nan 0.000 0.435 415 R N 0.097 120.609 120.500 0.019 0.000 2.083 415 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 415 R C 2.422 178.707 176.300 -0.025 0.000 1.137 415 R CA 1.477 57.543 56.100 -0.057 0.000 0.951 415 R CB -0.589 29.661 30.300 -0.083 0.000 0.851 415 R HN 0.350 nan 8.270 nan 0.000 0.434 416 A N 1.480 124.286 122.820 -0.023 0.000 1.908 416 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 416 A C 2.134 179.863 177.584 0.241 0.000 1.181 416 A CA 1.247 53.339 52.037 0.091 0.000 0.627 416 A CB -0.531 18.549 19.000 0.133 0.000 0.818 416 A HN 0.241 nan 8.150 nan 0.000 0.445 417 L N 0.029 121.388 121.223 0.227 0.000 2.046 417 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 417 L C 2.240 179.212 176.870 0.169 0.000 1.077 417 L CA 2.697 57.713 54.840 0.293 0.000 0.747 417 L CB -0.768 41.538 42.059 0.410 0.000 0.896 417 L HN 0.604 nan 8.230 nan 0.000 0.432 418 E N -1.222 118.877 120.200 -0.168 0.000 2.058 418 E HA -0.309 4.041 4.350 -0.000 0.000 0.194 418 E C 2.206 178.737 176.600 -0.115 0.000 0.997 418 E CA 1.631 57.724 56.400 -0.510 0.000 0.801 418 E CB -0.405 28.753 29.700 -0.904 0.000 0.746 418 E HN 0.540 nan 8.360 nan 0.000 0.450 419 F N 0.520 120.401 119.950 -0.114 0.000 2.095 419 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 419 F C 2.358 178.177 175.800 0.033 0.000 1.104 419 F CA 2.278 60.258 58.000 -0.032 0.000 1.232 419 F CB -0.371 38.627 39.000 -0.003 0.000 0.987 419 F HN 0.155 nan 8.300 nan 0.000 0.475 420 H N 0.254 119.465 119.070 0.234 0.000 2.353 420 H HA -0.115 4.441 4.556 0.000 0.000 0.300 420 H C 2.072 177.421 175.328 0.034 0.000 1.090 420 H CA 2.389 58.527 56.048 0.150 0.000 1.327 420 H CB -0.393 29.499 29.762 0.217 0.000 1.383 420 H HN 0.352 nan 8.280 nan 0.000 0.508 421 L N -0.139 121.130 121.223 0.077 0.000 2.083 421 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 421 L C 2.570 179.420 176.870 -0.033 0.000 1.083 421 L CA 1.195 56.078 54.840 0.071 0.000 0.752 421 L CB -0.447 41.677 42.059 0.107 0.000 0.899 421 L HN 0.376 nan 8.230 nan 0.000 0.433 422 Q N -0.205 119.514 119.800 -0.134 0.000 2.079 422 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 422 Q C 2.426 178.270 176.000 -0.259 0.000 0.974 422 Q CA 1.733 57.425 55.803 -0.186 0.000 0.840 422 Q CB -0.223 28.382 28.738 -0.222 0.000 0.898 422 Q HN 0.559 nan 8.270 nan 0.000 0.430 423 A N 1.191 123.774 122.820 -0.396 0.000 1.855 423 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 423 A C 1.965 179.357 177.584 -0.320 0.000 1.191 423 A CA 1.764 53.572 52.037 -0.382 0.000 0.613 423 A CB -0.563 18.158 19.000 -0.465 0.000 0.829 423 A HN 0.323 nan 8.150 nan 0.000 0.442 424 N N -0.848 117.609 118.700 -0.405 0.000 2.250 424 N HA -0.066 4.674 4.740 -0.000 0.000 0.181 424 N C 0.154 175.341 175.510 -0.539 0.000 1.017 424 N CA 0.926 53.682 53.050 -0.489 0.000 0.866 424 N CB -0.086 38.018 38.487 -0.637 0.000 0.985 424 N HN 0.583 nan 8.380 nan 0.000 0.429 425 H N -1.149 117.809 119.070 -0.186 0.000 2.336 425 H HA 0.258 4.814 4.556 -0.000 0.000 0.230 425 H C -1.853 173.408 175.328 -0.113 0.000 1.426 425 H CA -1.317 54.655 56.048 -0.127 0.000 1.359 425 H CB 1.564 31.264 29.762 -0.104 0.000 1.555 425 H HN 0.240 nan 8.280 nan 0.000 0.512 426 P HA -0.108 nan 4.420 nan 0.000 0.218 426 P C 1.024 178.305 177.300 -0.031 0.000 1.149 426 P CA 1.035 64.098 63.100 -0.061 0.000 0.817 426 P CB 0.558 32.209 31.700 -0.083 0.000 0.785 427 D N -0.655 119.734 120.400 -0.019 0.000 2.317 427 D HA 0.036 4.676 4.640 -0.000 0.000 0.211 427 D C 0.926 177.223 176.300 -0.004 0.000 0.966 427 D CA 0.510 54.502 54.000 -0.014 0.000 0.876 427 D CB -0.507 40.284 40.800 -0.015 0.000 0.927 427 D HN 0.062 nan 8.370 nan 0.000 0.519 428 A N 0.949 123.776 122.820 0.013 0.000 3.004 428 A HA 0.479 4.798 4.320 -0.000 0.000 0.286 428 A C 0.795 178.375 177.584 -0.007 0.000 1.632 428 A CA -0.280 51.755 52.037 -0.003 0.000 1.339 428 A CB -1.172 17.818 19.000 -0.016 0.000 1.136 428 A HN 0.166 nan 8.150 nan 0.000 0.577 429 Q N 0.968 120.764 119.800 -0.006 0.000 2.395 429 Q HA 0.378 4.718 4.340 -0.000 0.000 0.271 429 Q C 0.878 176.880 176.000 0.005 0.000 1.026 429 Q CA 0.501 56.305 55.803 0.002 0.000 0.900 429 Q CB -0.296 28.442 28.738 0.000 0.000 1.266 429 Q HN 1.010 nan 8.270 nan 0.000 0.430 430 Q N -1.102 118.715 119.800 0.027 0.000 2.374 430 Q HA -0.244 4.096 4.340 -0.000 0.000 0.218 430 Q C 1.038 177.052 176.000 0.024 0.000 0.691 430 Q CA 1.077 56.899 55.803 0.032 0.000 1.340 430 Q CB -2.254 26.491 28.738 0.012 0.000 1.498 430 Q HN 0.824 nan 8.270 nan 0.000 0.739 431 L N 0.111 121.344 121.223 0.017 0.000 2.046 431 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 431 L C 2.040 178.941 176.870 0.052 0.000 1.077 431 L CA 2.318 57.145 54.840 -0.022 0.000 0.747 431 L CB -0.633 41.372 42.059 -0.090 0.000 0.896 431 L HN 0.298 nan 8.230 nan 0.000 0.432 432 F N 1.025 120.967 119.950 -0.013 0.000 2.075 432 F HA -0.070 4.457 4.527 -0.000 0.000 0.297 432 F C -0.517 175.318 175.800 0.059 0.000 1.113 432 F CA 1.318 59.340 58.000 0.037 0.000 1.218 432 F CB -1.729 37.302 39.000 0.052 0.000 0.984 432 F HN 0.152 nan 8.300 nan 0.000 0.472 433 P HA -0.190 nan 4.420 nan 0.000 0.216 433 P C 1.297 178.550 177.300 -0.080 0.000 1.150 433 P CA 2.108 65.153 63.100 -0.092 0.000 0.837 433 P CB -0.137 31.571 31.700 0.013 0.000 0.786 434 K N -0.532 119.842 120.400 -0.043 0.000 2.032 434 K HA -0.117 4.203 4.320 -0.000 0.000 0.209 434 K C 2.108 178.700 176.600 -0.014 0.000 1.048 434 K CA 1.241 57.508 56.287 -0.034 0.000 0.927 434 K CB -0.771 31.693 32.500 -0.059 0.000 0.712 434 K HN 0.163 nan 8.250 nan 0.000 0.441 435 L N 0.901 122.102 121.223 -0.037 0.000 2.046 435 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 435 L C 2.375 179.351 176.870 0.176 0.000 1.077 435 L CA 1.072 55.953 54.840 0.069 0.000 0.747 435 L CB -0.510 41.587 42.059 0.062 0.000 0.896 435 L HN 0.208 nan 8.230 nan 0.000 0.432 436 L N -0.492 120.684 121.223 -0.079 0.000 2.042 436 L HA -0.266 4.073 4.340 -0.000 0.000 0.210 436 L C 2.695 179.591 176.870 0.043 0.000 1.076 436 L CA 1.250 56.044 54.840 -0.076 0.000 0.749 436 L CB -0.466 41.448 42.059 -0.242 0.000 0.893 436 L HN 0.324 nan 8.230 nan 0.000 0.432 437 Q N 0.209 120.038 119.800 0.048 0.000 2.167 437 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 437 Q C 2.097 178.198 176.000 0.169 0.000 0.970 437 Q CA 1.419 57.273 55.803 0.085 0.000 0.855 437 Q CB 0.045 28.818 28.738 0.058 0.000 0.911 437 Q HN 0.133 nan 8.270 nan 0.000 0.438 438 K N -0.129 120.419 120.400 0.247 0.000 2.147 438 K HA -0.087 4.232 4.320 -0.000 0.000 0.205 438 K C 1.995 178.856 176.600 0.436 0.000 1.049 438 K CA 1.461 58.000 56.287 0.419 0.000 0.936 438 K CB -0.322 32.510 32.500 0.553 0.000 0.722 438 K HN 0.409 nan 8.250 nan 0.000 0.446 439 M N -0.052 119.758 119.600 0.349 0.000 2.132 439 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 439 M C 2.300 178.662 176.300 0.102 0.000 1.065 439 M CA 1.677 57.070 55.300 0.155 0.000 1.122 439 M CB -0.354 32.268 32.600 0.037 0.000 1.365 439 M HN 0.096 nan 8.290 nan 0.000 0.411 440 A N 0.258 123.145 122.820 0.112 0.000 1.929 440 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 440 A C 1.657 179.307 177.584 0.111 0.000 1.176 440 A CA 1.702 53.792 52.037 0.089 0.000 0.628 440 A CB -0.604 18.441 19.000 0.075 0.000 0.816 440 A HN 0.360 nan 8.150 nan 0.000 0.444 441 D N 0.248 120.748 120.400 0.167 0.000 2.123 441 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 441 D C 1.868 178.244 176.300 0.127 0.000 0.992 441 D CA 1.089 55.214 54.000 0.209 0.000 0.833 441 D CB -0.339 40.683 40.800 0.371 0.000 0.954 441 D HN 0.453 nan 8.370 nan 0.000 0.455 442 L N 0.049 121.308 121.223 0.059 0.000 2.093 442 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 442 L C 2.521 179.385 176.870 -0.011 0.000 1.085 442 L CA 0.679 55.447 54.840 -0.120 0.000 0.755 442 L CB -0.179 41.796 42.059 -0.140 0.000 0.904 442 L HN -0.058 nan 8.230 nan 0.000 0.435 443 R N 0.195 120.716 120.500 0.035 0.000 2.091 443 R HA -0.258 4.082 4.340 -0.000 0.000 0.238 443 R C 2.299 178.648 176.300 0.082 0.000 1.136 443 R CA 1.788 57.927 56.100 0.065 0.000 0.959 443 R CB -0.243 30.095 30.300 0.063 0.000 0.856 443 R HN 0.213 nan 8.270 nan 0.000 0.437 444 Q N -0.111 119.734 119.800 0.075 0.000 2.123 444 Q HA -0.080 4.260 4.340 -0.000 0.000 0.199 444 Q C 1.862 177.907 176.000 0.075 0.000 0.966 444 Q CA 1.437 57.288 55.803 0.079 0.000 0.845 444 Q CB -0.392 28.393 28.738 0.078 0.000 0.907 444 Q HN 0.394 nan 8.270 nan 0.000 0.439 445 L N -0.601 120.651 121.223 0.048 0.000 2.043 445 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 445 L C 2.023 178.957 176.870 0.107 0.000 1.075 445 L CA 1.650 56.501 54.840 0.018 0.000 0.752 445 L CB -0.604 41.376 42.059 -0.130 0.000 0.891 445 L HN 0.181 nan 8.230 nan 0.000 0.432 446 V N -1.433 118.578 119.914 0.162 0.000 2.407 446 V HA -0.202 3.917 4.120 -0.000 0.000 0.245 446 V C 2.396 178.618 176.094 0.214 0.000 1.041 446 V CA 1.779 64.236 62.300 0.262 0.000 1.040 446 V CB -0.655 31.297 31.823 0.214 0.000 0.671 446 V HN 0.504 nan 8.190 nan 0.000 0.455 447 T N 0.105 114.754 114.554 0.159 0.000 2.635 447 T HA -0.278 4.071 4.350 -0.000 0.000 0.267 447 T C 1.781 176.550 174.700 0.115 0.000 1.040 447 T CA 2.085 64.271 62.100 0.143 0.000 1.156 447 T CB -0.297 68.647 68.868 0.128 0.000 0.863 447 T HN 0.585 nan 8.240 nan 0.000 0.430 448 E N -0.342 119.918 120.200 0.099 0.000 2.110 448 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 448 E C 2.144 178.776 176.600 0.054 0.000 0.988 448 E CA 1.092 57.531 56.400 0.065 0.000 0.804 448 E CB -0.190 29.542 29.700 0.054 0.000 0.745 448 E HN 0.588 nan 8.360 nan 0.000 0.458 449 H N 0.715 119.786 119.070 0.003 0.000 2.321 449 H HA -0.062 4.494 4.556 -0.000 0.000 0.300 449 H C 1.937 177.179 175.328 -0.143 0.000 1.087 449 H CA 1.920 57.953 56.048 -0.026 0.000 1.319 449 H CB -0.178 29.649 29.762 0.108 0.000 1.379 449 H HN 0.147 nan 8.280 nan 0.000 0.501 450 A N 0.469 123.202 122.820 -0.145 0.000 1.883 450 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 450 A C 2.306 179.740 177.584 -0.250 0.000 1.186 450 A CA 1.997 53.846 52.037 -0.313 0.000 0.624 450 A CB -0.751 18.256 19.000 0.012 0.000 0.822 450 A HN 0.680 nan 8.150 nan 0.000 0.444 451 Q N -0.971 118.778 119.800 -0.085 0.000 2.112 451 Q HA -0.189 4.151 4.340 -0.000 0.000 0.206 451 Q C 2.232 178.155 176.000 -0.129 0.000 0.987 451 Q CA 1.990 57.765 55.803 -0.045 0.000 0.858 451 Q CB -0.322 28.414 28.738 -0.003 0.000 0.905 451 Q HN 0.740 nan 8.270 nan 0.000 0.420 452 M N -0.708 118.777 119.600 -0.192 0.000 2.175 452 M HA -0.124 4.356 4.480 -0.000 0.000 0.264 452 M C 2.067 178.189 176.300 -0.296 0.000 1.063 452 M CA 0.948 56.112 55.300 -0.226 0.000 1.119 452 M CB -0.115 32.358 32.600 -0.210 0.000 1.377 452 M HN 0.266 nan 8.290 nan 0.000 0.415 453 M N 0.075 119.401 119.600 -0.458 0.000 2.099 453 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 453 M C 2.016 178.159 176.300 -0.261 0.000 1.067 453 M CA 1.817 56.847 55.300 -0.449 0.000 1.124 453 M CB -1.299 30.719 32.600 -0.969 0.000 1.353 453 M HN 0.318 nan 8.290 nan 0.000 0.410 454 Q N -0.621 119.035 119.800 -0.240 0.000 2.181 454 Q HA -0.174 4.165 4.340 -0.000 0.000 0.205 454 Q C 2.196 178.163 176.000 -0.056 0.000 0.980 454 Q CA 1.380 57.136 55.803 -0.078 0.000 0.862 454 Q CB -0.169 28.572 28.738 0.006 0.000 0.905 454 Q HN 0.424 nan 8.270 nan 0.000 0.429 455 R N 0.223 120.665 120.500 -0.097 0.000 2.100 455 R HA 0.014 4.354 4.340 -0.000 0.000 0.220 455 R C 2.022 178.254 176.300 -0.113 0.000 1.091 455 R CA 0.537 56.581 56.100 -0.095 0.000 0.986 455 R CB 0.070 30.301 30.300 -0.114 0.000 0.888 455 R HN 0.234 nan 8.270 nan 0.000 0.444 456 I N 1.014 121.495 120.570 -0.149 0.000 2.286 456 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 456 I C 2.476 178.560 176.117 -0.054 0.000 1.115 456 I CA 1.234 62.435 61.300 -0.164 0.000 1.392 456 I CB -0.230 37.632 38.000 -0.230 0.000 1.065 456 I HN 0.192 nan 8.210 nan 0.000 0.418 457 K N 1.849 122.244 120.400 -0.009 0.000 2.103 457 K HA -0.262 4.058 4.320 -0.000 0.000 0.207 457 K C 2.144 178.755 176.600 0.018 0.000 1.048 457 K CA 2.029 58.337 56.287 0.036 0.000 0.930 457 K CB 0.022 32.552 32.500 0.050 0.000 0.716 457 K HN 0.374 nan 8.250 nan 0.000 0.444 458 K N -0.296 120.100 120.400 -0.007 0.000 2.029 458 K HA -0.052 4.268 4.320 -0.000 0.000 0.205 458 K C 2.043 178.631 176.600 -0.019 0.000 1.042 458 K CA 1.761 58.043 56.287 -0.009 0.000 0.949 458 K CB -0.586 31.905 32.500 -0.014 0.000 0.740 458 K HN 0.125 nan 8.250 nan 0.000 0.442 459 T N -0.892 113.635 114.554 -0.045 0.000 2.851 459 T HA 0.023 4.373 4.350 -0.000 0.000 0.262 459 T C 0.937 175.608 174.700 -0.049 0.000 1.043 459 T CA 0.527 62.594 62.100 -0.055 0.000 1.140 459 T CB -0.151 68.665 68.868 -0.086 0.000 0.872 459 T HN 0.144 nan 8.240 nan 0.000 0.446 460 E N 1.723 121.890 120.200 -0.055 0.000 2.280 460 E HA 0.163 4.513 4.350 -0.000 0.000 0.279 460 E C 0.854 177.472 176.600 0.030 0.000 1.325 460 E CA -0.102 56.282 56.400 -0.026 0.000 1.486 460 E CB 0.584 30.245 29.700 -0.064 0.000 1.466 460 E HN 0.400 nan 8.360 nan 0.000 0.473 461 T N 0.603 115.174 114.554 0.028 0.000 2.881 461 T HA -0.192 4.158 4.350 -0.000 0.000 0.270 461 T C 1.788 176.531 174.700 0.071 0.000 1.068 461 T CA 2.072 64.199 62.100 0.046 0.000 1.131 461 T CB 0.273 69.160 68.868 0.031 0.000 0.871 461 T HN 0.513 nan 8.240 nan 0.000 0.479 462 E N 0.550 120.795 120.200 0.075 0.000 2.347 462 E HA 0.045 4.395 4.350 -0.000 0.000 0.196 462 E C 1.324 178.017 176.600 0.154 0.000 1.008 462 E CA 1.102 57.559 56.400 0.095 0.000 0.852 462 E CB -0.751 28.995 29.700 0.077 0.000 0.783 462 E HN 0.759 nan 8.360 nan 0.000 0.505 463 T N 0.029 114.694 114.554 0.185 0.000 2.749 463 T HA 0.460 4.810 4.350 -0.000 0.000 0.287 463 T C 0.381 175.309 174.700 0.379 0.000 0.970 463 T CA -0.021 62.266 62.100 0.312 0.000 0.980 463 T CB 1.194 70.223 68.868 0.268 0.000 0.924 463 T HN 0.329 nan 8.240 nan 0.000 0.456 464 S N 4.031 120.003 115.700 0.454 0.000 2.603 464 S HA 0.584 5.054 4.470 -0.000 0.000 0.268 464 S C -0.333 174.453 174.600 0.310 0.000 1.317 464 S CA -0.983 57.368 58.200 0.252 0.000 1.012 464 S CB 0.762 63.987 63.200 0.043 0.000 0.926 464 S HN 0.770 nan 8.310 nan 0.000 0.539 465 L N 1.967 123.306 121.223 0.193 0.000 2.333 465 L HA 0.437 4.777 4.340 -0.000 0.000 0.280 465 L C -0.257 176.679 176.870 0.110 0.000 1.004 465 L CA -0.642 54.318 54.840 0.201 0.000 0.820 465 L CB 1.146 43.343 42.059 0.230 0.000 1.247 465 L HN 1.013 nan 8.230 nan 0.000 0.416 466 H N 6.174 125.245 119.070 0.002 0.000 3.115 466 H HA 0.042 4.598 4.556 -0.000 0.000 0.324 466 H C -1.675 173.649 175.328 -0.007 0.000 1.007 466 H CA -0.084 55.944 56.048 -0.034 0.000 1.385 466 H CB 0.981 30.712 29.762 -0.052 0.000 1.351 466 H HN 0.526 nan 8.280 nan 0.000 0.592 467 P HA -0.156 nan 4.420 nan 0.000 0.222 467 P C 1.333 178.708 177.300 0.125 0.000 1.147 467 P CA 0.688 63.771 63.100 -0.028 0.000 0.790 467 P CB 0.183 31.806 31.700 -0.128 0.000 0.780 468 L N -1.499 119.961 121.223 0.395 0.000 2.131 468 L HA -0.030 4.310 4.340 -0.000 0.000 0.206 468 L C 1.936 178.829 176.870 0.038 0.000 1.087 468 L CA 1.568 56.508 54.840 0.167 0.000 0.767 468 L CB -1.200 40.921 42.059 0.104 0.000 0.917 468 L HN -0.179 nan 8.230 nan 0.000 0.441 469 L N 0.082 121.351 121.223 0.077 0.000 2.046 469 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 469 L C 3.068 179.944 176.870 0.011 0.000 1.077 469 L CA 2.250 57.081 54.840 -0.014 0.000 0.747 469 L CB -1.893 40.259 42.059 0.154 0.000 0.896 469 L HN 0.516 nan 8.230 nan 0.000 0.432 470 Q N -0.658 119.207 119.800 0.110 0.000 2.096 470 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 470 Q C 2.052 178.067 176.000 0.026 0.000 0.982 470 Q CA 1.806 57.671 55.803 0.103 0.000 0.850 470 Q CB -0.707 28.083 28.738 0.086 0.000 0.901 470 Q HN 0.496 nan 8.270 nan 0.000 0.422 471 E N 0.162 120.355 120.200 -0.013 0.000 2.072 471 E HA -0.034 4.316 4.350 -0.000 0.000 0.191 471 E C 2.043 178.565 176.600 -0.129 0.000 0.985 471 E CA 0.979 57.349 56.400 -0.049 0.000 0.801 471 E CB -0.240 29.440 29.700 -0.034 0.000 0.750 471 E HN 0.768 nan 8.360 nan 0.000 0.452 472 I N 0.135 120.572 120.570 -0.222 0.000 2.179 472 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 472 I C 1.915 177.757 176.117 -0.458 0.000 1.088 472 I CA 1.190 62.254 61.300 -0.394 0.000 1.357 472 I CB -0.250 37.445 38.000 -0.508 0.000 1.051 472 I HN 0.081 nan 8.210 nan 0.000 0.409 473 Y N 0.650 120.869 120.300 -0.134 0.000 2.544 473 Y HA 0.050 4.600 4.550 0.000 0.000 0.286 473 Y C 1.243 177.029 175.900 -0.190 0.000 1.141 473 Y CA -0.195 57.800 58.100 -0.175 0.000 1.299 473 Y CB -0.602 37.788 38.460 -0.116 0.000 1.030 473 Y HN 0.018 nan 8.280 nan 0.000 0.543 474 K N 2.008 122.386 120.400 -0.036 0.000 2.430 474 K HA -0.106 4.214 4.320 -0.000 0.000 0.280 474 K C -0.225 176.301 176.600 -0.123 0.000 1.063 474 K CA 0.635 56.897 56.287 -0.042 0.000 1.071 474 K CB -0.168 32.321 32.500 -0.019 0.000 0.899 474 K HN 0.281 nan 8.250 nan 0.000 0.473 475 D N 2.669 122.983 120.400 -0.143 0.000 2.945 475 D HA -0.269 4.371 4.640 -0.000 0.000 0.225 475 D C 0.553 176.472 176.300 -0.636 0.000 1.158 475 D CA 1.137 55.011 54.000 -0.211 0.000 0.805 475 D CB -0.925 39.881 40.800 0.011 0.000 1.098 475 D HN 0.695 nan 8.370 nan 0.000 0.426 476 M N -0.929 118.133 119.600 -0.897 0.000 2.294 476 M HA -0.039 4.441 4.480 -0.000 0.000 0.257 476 M C 0.337 176.234 176.300 -0.670 0.000 1.151 476 M CA 1.412 56.332 55.300 -0.634 0.000 1.088 476 M CB 0.107 32.487 32.600 -0.366 0.000 1.168 476 M HN 0.145 nan 8.290 nan 0.000 0.463 477 Y N 0.000 120.387 120.300 0.145 0.000 2.660 477 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 477 Y CA 0.000 58.179 58.100 0.132 0.000 1.940 477 Y CB 0.000 38.517 38.460 0.095 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758