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 3d5f_1_B DATA FIRST_RESID 211 DATA SEQUENCE LKAFSKHIYN AYLKNFNMTK KKARSILTXX XXXXXPFVIH DIETLWQAEK DATA SEQUENCE GLVWXXXXXX LPPYKEISVH VFYRCQCTTV ETVRELTEFA KSIPSFSSLF DATA SEQUENCE LNDQVTLLKY GVHEAIFAML ASIVNKDGLL VANGSGFVTR EFLRSLRKPF DATA SEQUENCE SDIIEPKFEF AVKFNALELD DSDLALFIAA IILCGDRPGL MNVPRVEAIQ DATA SEQUENCE DTILRALEFH LQANHPDAQQ LFPKLLQKMA DLRQLVTEHA QMMQRIKKTE DATA SEQUENCE TETSLHPLLQ EIYKDMY 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 211 L HA 0.000 nan 4.340 nan 0.000 0.249 211 L C 0.000 176.951 176.870 0.135 0.000 1.165 211 L CA 0.000 54.870 54.840 0.051 0.000 0.813 211 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 212 K N 1.112 121.556 120.400 0.073 0.000 2.097 212 K HA 0.174 4.927 4.320 0.722 0.000 0.205 212 K C 1.768 178.449 176.600 0.135 0.000 1.050 212 K CA 1.950 58.295 56.287 0.097 0.000 0.938 212 K CB -0.206 32.320 32.500 0.044 0.000 0.718 212 K HN 0.391 nan 8.250 nan 0.000 0.442 213 A N 0.090 122.988 122.820 0.131 0.000 1.854 213 A HA -0.048 4.706 4.320 0.722 0.000 0.214 213 A C 2.143 179.843 177.584 0.193 0.000 1.192 213 A CA 1.289 53.409 52.037 0.139 0.000 0.611 213 A CB -1.017 18.045 19.000 0.104 0.000 0.832 213 A HN 0.449 nan 8.150 nan 0.000 0.442 214 F N 1.617 121.601 119.950 0.057 0.000 2.085 214 F HA -0.314 4.647 4.527 0.723 0.000 0.299 214 F C 2.778 178.649 175.800 0.119 0.000 1.096 214 F CA 2.271 60.309 58.000 0.064 0.000 1.227 214 F CB -0.582 38.443 39.000 0.041 0.000 0.983 214 F HN 0.314 nan 8.300 nan 0.000 0.482 215 S N -0.128 115.742 115.700 0.284 0.000 2.353 215 S HA -0.316 4.588 4.470 0.722 0.000 0.222 215 S C 2.078 176.717 174.600 0.065 0.000 1.035 215 S CA 1.913 60.191 58.200 0.129 0.000 1.025 215 S CB -0.838 62.416 63.200 0.091 0.000 0.902 215 S HN 0.466 nan 8.310 nan 0.000 0.440 216 K N -0.203 120.268 120.400 0.118 0.000 2.147 216 K HA -0.196 4.558 4.320 0.722 0.000 0.205 216 K C 2.074 178.764 176.600 0.150 0.000 1.049 216 K CA 1.373 57.758 56.287 0.162 0.000 0.936 216 K CB -0.210 32.381 32.500 0.151 0.000 0.722 216 K HN 0.707 nan 8.250 nan 0.000 0.446 217 H N 0.116 119.185 119.070 -0.001 0.000 2.470 217 H HA 0.008 4.998 4.556 0.723 0.000 0.289 217 H C 1.704 176.979 175.328 -0.089 0.000 1.033 217 H CA 1.267 57.281 56.048 -0.058 0.000 1.331 217 H CB 0.268 29.963 29.762 -0.111 0.000 1.414 217 H HN 0.241 nan 8.280 nan 0.000 0.545 218 I N 0.148 120.700 120.570 -0.029 0.000 2.876 218 I HA -0.199 4.405 4.170 0.722 0.000 0.264 218 I C 2.096 178.334 176.117 0.201 0.000 1.204 218 I CA 0.253 61.543 61.300 -0.017 0.000 1.485 218 I CB -0.256 37.681 38.000 -0.105 0.000 1.103 218 I HN 0.170 nan 8.210 nan 0.000 0.446 219 Y N 2.104 122.411 120.300 0.012 0.000 2.263 219 Y HA -0.153 4.830 4.550 0.722 0.000 0.292 219 Y C 1.996 177.961 175.900 0.108 0.000 1.130 219 Y CA 1.495 59.615 58.100 0.034 0.000 1.179 219 Y CB -0.488 37.956 38.460 -0.028 0.000 0.998 219 Y HN 0.143 nan 8.280 nan 0.000 0.532 220 N N 0.121 118.766 118.700 -0.092 0.000 2.171 220 N HA -0.066 5.107 4.740 0.722 0.000 0.184 220 N C 1.983 177.432 175.510 -0.103 0.000 1.021 220 N CA 1.391 54.320 53.050 -0.203 0.000 0.854 220 N CB -0.457 37.924 38.487 -0.177 0.000 0.994 220 N HN 0.408 nan 8.380 nan 0.000 0.426 221 A N -0.242 122.534 122.820 -0.073 0.000 2.019 221 A HA -0.189 4.565 4.320 0.722 0.000 0.219 221 A C 1.983 179.710 177.584 0.237 0.000 1.164 221 A CA 1.134 53.165 52.037 -0.009 0.000 0.644 221 A CB -0.815 18.114 19.000 -0.118 0.000 0.805 221 A HN 0.543 nan 8.150 nan 0.000 0.449 222 Y N -0.066 120.364 120.300 0.217 0.000 2.337 222 Y HA 0.087 5.071 4.550 0.724 0.000 0.293 222 Y C 1.739 177.661 175.900 0.037 0.000 1.123 222 Y CA 1.178 59.350 58.100 0.120 0.000 1.201 222 Y CB -0.149 38.435 38.460 0.207 0.000 1.011 222 Y HN 0.175 nan 8.280 nan 0.000 0.545 223 L N 0.916 122.240 121.223 0.168 0.000 2.217 223 L HA -0.133 4.640 4.340 0.722 0.000 0.211 223 L C 2.238 179.069 176.870 -0.065 0.000 1.107 223 L CA 1.660 56.509 54.840 0.014 0.000 0.783 223 L CB -0.342 41.608 42.059 -0.183 0.000 0.919 223 L HN 0.293 nan 8.230 nan 0.000 0.442 224 K N -1.609 118.734 120.400 -0.095 0.000 2.354 224 K HA 0.057 4.810 4.320 0.722 0.000 0.194 224 K C 1.078 177.584 176.600 -0.158 0.000 1.038 224 K CA 0.458 56.679 56.287 -0.109 0.000 1.052 224 K CB 0.083 32.523 32.500 -0.099 0.000 0.861 224 K HN 0.184 nan 8.250 nan 0.000 0.535 225 N N -0.319 118.222 118.700 -0.266 0.000 2.405 225 N HA 0.119 5.292 4.740 0.722 0.000 0.175 225 N C -0.868 174.311 175.510 -0.552 0.000 1.051 225 N CA 0.177 52.969 53.050 -0.430 0.000 0.899 225 N CB 0.296 38.454 38.487 -0.549 0.000 1.000 225 N HN -0.013 nan 8.380 nan 0.000 0.451 226 F N 1.608 121.396 119.950 -0.270 0.000 2.402 226 F HA 0.295 5.255 4.527 0.721 0.000 0.355 226 F C 1.180 176.851 175.800 -0.215 0.000 1.123 226 F CA -1.625 56.183 58.000 -0.321 0.000 1.021 226 F CB 0.873 39.511 39.000 -0.604 0.000 1.160 226 F HN -0.009 nan 8.300 nan 0.000 0.451 227 N N 2.573 121.299 118.700 0.043 0.000 2.080 227 N HA -0.157 5.016 4.740 0.722 0.000 0.189 227 N C 0.659 176.177 175.510 0.013 0.000 1.036 227 N CA 1.024 54.081 53.050 0.012 0.000 0.846 227 N CB -0.181 38.312 38.487 0.009 0.000 1.015 227 N HN 0.498 nan 8.380 nan 0.000 0.423 228 M N 2.285 121.890 119.600 0.008 0.000 2.080 228 M HA 0.252 5.166 4.480 0.722 0.000 0.350 228 M C -0.621 175.661 176.300 -0.031 0.000 1.173 228 M CA -0.462 54.836 55.300 -0.004 0.000 1.052 228 M CB 0.901 33.496 32.600 -0.009 0.000 1.577 228 M HN 0.314 nan 8.290 nan 0.000 0.455 229 T N 1.232 115.800 114.554 0.023 0.000 2.952 229 T HA 0.439 5.223 4.350 0.722 0.000 0.286 229 T C 0.805 175.564 174.700 0.097 0.000 1.024 229 T CA -0.887 61.261 62.100 0.081 0.000 1.029 229 T CB 1.503 70.481 68.868 0.183 0.000 1.094 229 T HN 0.804 nan 8.240 nan 0.000 0.515 230 K N 0.337 120.823 120.400 0.143 0.000 2.026 230 K HA -0.045 4.709 4.320 0.722 0.000 0.208 230 K C 0.474 177.136 176.600 0.104 0.000 1.048 230 K CA 0.925 57.282 56.287 0.116 0.000 0.929 230 K CB -0.006 32.572 32.500 0.129 0.000 0.713 230 K HN 0.317 nan 8.250 nan 0.000 0.439 231 K N 1.450 121.923 120.400 0.122 0.000 2.155 231 K HA 0.019 4.773 4.320 0.722 0.000 0.240 231 K C 0.051 176.706 176.600 0.092 0.000 1.193 231 K CA 0.336 56.683 56.287 0.100 0.000 1.104 231 K CB 0.943 33.510 32.500 0.112 0.000 1.558 231 K HN 0.299 nan 8.250 nan 0.000 0.313 232 K N -0.861 119.583 120.400 0.074 0.000 1.730 232 K HA 0.002 4.756 4.320 0.722 0.000 0.106 232 K C 1.056 177.689 176.600 0.054 0.000 2.380 232 K CA 0.616 56.938 56.287 0.059 0.000 1.129 232 K CB -0.698 31.838 32.500 0.060 0.000 2.650 232 K HN 0.143 nan 8.250 nan 0.000 0.393 233 A N 1.553 124.410 122.820 0.063 0.000 2.067 233 A HA 0.055 4.809 4.320 0.722 0.000 0.217 233 A C 1.772 179.398 177.584 0.071 0.000 1.156 233 A CA 0.632 52.711 52.037 0.069 0.000 0.683 233 A CB -0.183 18.862 19.000 0.075 0.000 0.808 233 A HN 0.198 nan 8.150 nan 0.000 0.455 234 R N -0.143 120.394 120.500 0.063 0.000 2.153 234 R HA 0.051 4.825 4.340 0.722 0.000 0.218 234 R C 2.088 178.409 176.300 0.035 0.000 1.072 234 R CA 1.201 57.332 56.100 0.052 0.000 0.990 234 R CB -0.501 29.829 30.300 0.050 0.000 0.889 234 R HN 0.518 nan 8.270 nan 0.000 0.452 235 S N 1.697 117.418 115.700 0.035 0.000 2.329 235 S HA -0.032 4.872 4.470 0.722 0.000 0.215 235 S C 1.840 176.449 174.600 0.014 0.000 1.031 235 S CA 1.015 59.229 58.200 0.023 0.000 0.985 235 S CB -0.204 63.011 63.200 0.025 0.000 0.917 235 S HN 0.412 nan 8.310 nan 0.000 0.441 236 I N -0.082 120.501 120.570 0.021 0.000 3.492 236 I HA 0.164 4.768 4.170 0.722 0.000 0.305 236 I C 1.212 177.332 176.117 0.004 0.000 1.256 236 I CA 0.847 62.156 61.300 0.015 0.000 1.244 236 I CB -0.308 37.709 38.000 0.028 0.000 1.001 236 I HN 0.183 nan 8.210 nan 0.000 0.536 237 L N -0.306 120.915 121.223 -0.002 0.000 3.284 237 L HA 0.244 5.017 4.340 0.722 0.000 0.294 237 L C 0.504 177.348 176.870 -0.043 0.000 1.183 237 L CA 0.247 55.068 54.840 -0.032 0.000 1.056 237 L CB 0.497 42.574 42.059 0.030 0.000 1.513 237 L HN 0.392 nan 8.230 nan 0.000 0.601 247 F N 2.815 122.772 119.950 0.012 0.000 2.438 247 F HA 0.340 5.289 4.527 0.703 0.000 0.356 247 F C 0.048 175.902 175.800 0.090 0.000 1.099 247 F CA -0.529 57.487 58.000 0.027 0.000 1.185 247 F CB 0.965 39.959 39.000 -0.010 0.000 1.115 247 F HN 0.115 nan 8.300 nan 0.000 0.526 248 V N 8.539 128.198 119.914 -0.426 0.000 2.439 248 V HA 0.086 4.640 4.120 0.722 0.000 0.271 248 V C 0.399 176.198 176.094 -0.491 0.000 1.040 248 V CA -0.096 62.038 62.300 -0.277 0.000 1.002 248 V CB 0.152 31.901 31.823 -0.123 0.000 1.000 248 V HN 0.510 nan 8.190 nan 0.000 0.477 249 I N 6.427 126.876 120.570 -0.202 0.000 2.330 249 I HA 0.351 4.955 4.170 0.722 0.000 0.286 249 I C 0.713 176.725 176.117 -0.175 0.000 1.025 249 I CA -0.213 60.962 61.300 -0.209 0.000 1.197 249 I CB 0.599 38.601 38.000 0.003 0.000 1.358 249 I HN 0.918 nan 8.210 nan 0.000 0.467 250 H N 2.036 120.860 119.070 -0.410 0.000 3.398 250 H HA 0.367 5.361 4.556 0.731 0.000 0.260 250 H C -0.671 174.234 175.328 -0.706 0.000 1.189 250 H CA -0.569 55.241 56.048 -0.397 0.000 1.145 250 H CB 0.362 30.051 29.762 -0.121 0.000 1.599 250 H HN 0.547 nan 8.280 nan 0.000 0.615 251 D N -0.796 118.862 120.400 -1.237 0.000 2.921 251 D HA 0.178 5.251 4.640 0.722 0.000 0.329 251 D C 0.825 176.807 176.300 -0.530 0.000 1.293 251 D CA -0.820 52.704 54.000 -0.793 0.000 0.964 251 D CB 0.326 40.841 40.800 -0.476 0.000 1.435 251 D HN 0.020 nan 8.370 nan 0.000 0.548 252 I N -0.303 120.184 120.570 -0.139 0.000 2.353 252 I HA -0.122 4.481 4.170 0.722 0.000 0.248 252 I C 2.211 178.349 176.117 0.035 0.000 1.119 252 I CA 1.083 62.397 61.300 0.024 0.000 1.417 252 I CB -0.102 37.939 38.000 0.068 0.000 1.078 252 I HN 0.526 nan 8.210 nan 0.000 0.421 253 E N 0.811 121.004 120.200 -0.012 0.000 2.072 253 E HA -0.202 4.581 4.350 0.722 0.000 0.190 253 E C 2.143 178.859 176.600 0.194 0.000 0.982 253 E CA 2.020 58.483 56.400 0.106 0.000 0.803 253 E CB 0.107 29.844 29.700 0.062 0.000 0.755 253 E HN 0.532 nan 8.360 nan 0.000 0.453 254 T N 0.299 114.862 114.554 0.014 0.000 2.746 254 T HA -0.176 4.608 4.350 0.722 0.000 0.267 254 T C 2.096 176.942 174.700 0.244 0.000 1.039 254 T CA 1.094 63.253 62.100 0.099 0.000 1.142 254 T CB -0.551 68.149 68.868 -0.279 0.000 0.866 254 T HN 0.199 nan 8.240 nan 0.000 0.444 255 L N -0.913 120.378 121.223 0.114 0.000 2.046 255 L HA 0.006 4.779 4.340 0.722 0.000 0.208 255 L C 2.555 179.630 176.870 0.341 0.000 1.077 255 L CA 1.697 56.700 54.840 0.270 0.000 0.747 255 L CB -0.454 41.760 42.059 0.258 0.000 0.896 255 L HN 0.424 nan 8.230 nan 0.000 0.432 256 W N 0.956 122.313 121.300 0.095 0.000 2.318 256 W HA -0.280 4.794 4.660 0.689 0.000 0.313 256 W C 2.526 179.102 176.519 0.095 0.000 1.221 256 W CA 2.093 59.460 57.345 0.037 0.000 1.266 256 W CB -0.376 29.061 29.460 -0.040 0.000 1.150 256 W HN 0.220 nan 8.180 nan 0.000 0.496 257 Q N -0.629 119.211 119.800 0.066 0.000 2.291 257 Q HA -0.101 4.673 4.340 0.722 0.000 0.205 257 Q C 2.306 178.233 176.000 -0.123 0.000 0.970 257 Q CA 1.362 57.063 55.803 -0.170 0.000 0.876 257 Q CB -0.387 28.359 28.738 0.012 0.000 0.935 257 Q HN 0.371 nan 8.270 nan 0.000 0.455 258 A N 0.953 123.889 122.820 0.194 0.000 1.898 258 A HA -0.126 4.628 4.320 0.722 0.000 0.214 258 A C 1.766 179.561 177.584 0.352 0.000 1.183 258 A CA 0.829 53.020 52.037 0.257 0.000 0.622 258 A CB -0.115 19.195 19.000 0.517 0.000 0.824 258 A HN 0.150 nan 8.150 nan 0.000 0.444 259 E N 0.050 120.495 120.200 0.408 0.000 2.401 259 E HA -0.128 4.655 4.350 0.722 0.000 0.199 259 E C 1.439 178.064 176.600 0.042 0.000 1.023 259 E CA 0.955 57.543 56.400 0.313 0.000 0.859 259 E CB -0.030 29.730 29.700 0.099 0.000 0.780 259 E HN 0.654 nan 8.360 nan 0.000 0.523 260 K N -1.260 119.055 120.400 -0.142 0.000 2.344 260 K HA 0.111 4.865 4.320 0.722 0.000 0.200 260 K C 1.956 178.452 176.600 -0.172 0.000 1.132 260 K CA 0.607 56.741 56.287 -0.255 0.000 0.935 260 K CB 0.371 32.536 32.500 -0.558 0.000 1.089 260 K HN 0.029 nan 8.250 nan 0.000 0.496 261 G N 1.593 110.273 108.800 -0.199 0.000 2.518 261 G HA2 -0.055 4.339 3.960 0.722 0.000 0.213 261 G HA3 -0.055 4.339 3.960 0.722 0.000 0.213 261 G C 0.820 175.633 174.900 -0.144 0.000 1.226 261 G CA -0.073 44.901 45.100 -0.210 0.000 0.822 261 G HN 0.048 nan 8.290 nan 0.000 0.546 262 L N 3.312 124.443 121.223 -0.153 0.000 3.053 262 L HA 0.106 4.880 4.340 0.722 0.000 0.244 262 L C 0.709 177.509 176.870 -0.118 0.000 1.430 262 L CA -0.718 54.011 54.840 -0.184 0.000 1.143 262 L CB -0.997 40.881 42.059 -0.302 0.000 1.539 262 L HN 0.134 nan 8.230 nan 0.000 0.442 263 V N -2.084 117.843 119.914 0.020 0.000 2.841 263 V HA -0.167 4.387 4.120 0.722 0.000 0.252 263 V C 0.563 176.769 176.094 0.187 0.000 0.951 263 V CA -0.625 61.764 62.300 0.149 0.000 1.170 263 V CB -1.646 30.216 31.823 0.065 0.000 0.936 263 V HN 0.408 nan 8.190 nan 0.000 0.473 272 P HA 0.262 nan 4.420 nan 0.000 0.269 272 P C -2.653 174.631 177.300 -0.028 0.000 1.209 272 P CA -0.950 62.032 63.100 -0.197 0.000 0.776 272 P CB -0.182 31.289 31.700 -0.381 0.000 0.876 273 P HA -0.148 nan 4.420 nan 0.000 0.261 273 P C -0.219 177.177 177.300 0.161 0.000 1.165 273 P CA 0.223 63.381 63.100 0.097 0.000 0.759 273 P CB 0.116 31.859 31.700 0.071 0.000 0.772 274 Y N 4.431 124.781 120.300 0.084 0.000 2.863 274 Y HA -0.200 4.728 4.550 0.629 0.000 0.359 274 Y C 1.743 177.697 175.900 0.091 0.000 1.312 274 Y CA 0.481 58.633 58.100 0.086 0.000 1.650 274 Y CB 0.346 38.806 38.460 0.001 0.000 1.201 274 Y HN 0.335 nan 8.280 nan 0.000 0.531 275 K N 4.722 124.954 120.400 -0.278 0.000 2.065 275 K HA 0.128 4.881 4.320 0.722 0.000 0.211 275 K C -0.369 176.057 176.600 -0.291 0.000 1.025 275 K CA 0.892 57.077 56.287 -0.170 0.000 0.948 275 K CB -0.215 32.239 32.500 -0.078 0.000 0.798 275 K HN 0.748 nan 8.250 nan 0.000 0.450 276 E N -1.147 118.762 120.200 -0.485 0.000 2.445 276 E HA 0.297 5.080 4.350 0.722 0.000 0.279 276 E C 0.561 176.966 176.600 -0.326 0.000 1.018 276 E CA -0.713 55.519 56.400 -0.280 0.000 0.816 276 E CB 0.964 30.607 29.700 -0.095 0.000 1.356 276 E HN -0.052 nan 8.360 nan 0.000 0.462 277 I N 1.268 121.842 120.570 0.007 0.000 2.179 277 I HA -0.240 4.364 4.170 0.722 0.000 0.242 277 I C 1.885 178.004 176.117 0.003 0.000 1.088 277 I CA 1.955 63.340 61.300 0.143 0.000 1.357 277 I CB -0.307 37.857 38.000 0.273 0.000 1.051 277 I HN 0.635 nan 8.210 nan 0.000 0.409 278 S N -0.319 115.333 115.700 -0.080 0.000 2.359 278 S HA -0.162 4.742 4.470 0.722 0.000 0.224 278 S C 2.056 176.308 174.600 -0.580 0.000 1.035 278 S CA 1.686 59.768 58.200 -0.197 0.000 1.018 278 S CB -0.482 62.714 63.200 -0.005 0.000 0.876 278 S HN 0.386 nan 8.310 nan 0.000 0.448 279 V N 0.981 120.531 119.914 -0.607 0.000 2.379 279 V HA -0.148 4.406 4.120 0.722 0.000 0.245 279 V C 2.197 177.859 176.094 -0.720 0.000 1.044 279 V CA 2.049 63.822 62.300 -0.878 0.000 1.036 279 V CB -0.766 30.691 31.823 -0.610 0.000 0.664 279 V HN 0.532 nan 8.190 nan 0.000 0.453 280 H N 0.057 118.847 119.070 -0.466 0.000 2.387 280 H HA -0.147 4.424 4.556 0.025 0.000 0.299 280 H C 2.018 177.267 175.328 -0.131 0.000 1.099 280 H CA 2.173 58.093 56.048 -0.213 0.000 1.315 280 H CB -0.163 29.491 29.762 -0.180 0.000 1.380 280 H HN 0.186 nan 8.280 nan 0.000 0.513 281 V N 0.115 119.926 119.914 -0.172 0.000 2.515 281 V HA -0.180 4.373 4.120 0.722 0.000 0.250 281 V C 2.199 178.189 176.094 -0.173 0.000 1.058 281 V CA 1.603 63.826 62.300 -0.129 0.000 1.064 281 V CB -0.804 30.996 31.823 -0.037 0.000 0.675 281 V HN 0.412 nan 8.190 nan 0.000 0.461 282 F N 0.381 120.039 119.950 -0.487 0.000 2.134 282 F HA -0.200 4.749 4.527 0.704 0.000 0.299 282 F C 2.215 177.862 175.800 -0.255 0.000 1.097 282 F CA 1.591 59.316 58.000 -0.457 0.000 1.264 282 F CB -0.450 37.995 39.000 -0.924 0.000 1.001 282 F HN 0.202 nan 8.300 nan 0.000 0.479 283 Y N 0.279 120.402 120.300 -0.293 0.000 2.274 283 Y HA -0.113 4.851 4.550 0.689 0.000 0.290 283 Y C 2.558 178.258 175.900 -0.333 0.000 1.145 283 Y CA 0.956 58.861 58.100 -0.326 0.000 1.203 283 Y CB -0.875 37.432 38.460 -0.256 0.000 0.984 283 Y HN -0.043 nan 8.280 nan 0.000 0.533 284 R N -0.781 119.587 120.500 -0.221 0.000 2.092 284 R HA -0.129 4.644 4.340 0.722 0.000 0.231 284 R C 2.266 178.506 176.300 -0.099 0.000 1.119 284 R CA 1.177 57.147 56.100 -0.216 0.000 0.970 284 R CB -1.277 28.862 30.300 -0.268 0.000 0.864 284 R HN 0.361 nan 8.270 nan 0.000 0.440 285 C N 0.671 119.901 119.300 -0.117 0.000 2.432 285 C HA -0.077 4.816 4.460 0.722 0.000 0.277 285 C C 2.682 177.618 174.990 -0.090 0.000 1.249 285 C CA 0.556 59.532 59.018 -0.069 0.000 1.725 285 C CB -0.799 26.902 27.740 -0.064 0.000 2.028 285 C HN 0.521 nan 8.230 nan 0.000 0.477 286 Q N -0.540 119.150 119.800 -0.184 0.000 2.061 286 Q HA -0.271 4.503 4.340 0.722 0.000 0.204 286 Q C 2.455 178.411 176.000 -0.073 0.000 0.984 286 Q CA 1.941 57.669 55.803 -0.125 0.000 0.846 286 Q CB -0.599 28.060 28.738 -0.132 0.000 0.902 286 Q HN 0.814 nan 8.270 nan 0.000 0.421 287 C N 0.556 119.823 119.300 -0.056 0.000 2.413 287 C HA -0.192 4.701 4.460 0.722 0.000 0.277 287 C C 2.808 177.785 174.990 -0.023 0.000 1.228 287 C CA 1.681 60.682 59.018 -0.029 0.000 1.731 287 C CB -0.976 26.743 27.740 -0.035 0.000 2.042 287 C HN 0.545 nan 8.230 nan 0.000 0.468 288 T N -0.496 114.054 114.554 -0.006 0.000 2.746 288 T HA -0.136 4.648 4.350 0.722 0.000 0.267 288 T C 1.815 176.492 174.700 -0.038 0.000 1.039 288 T CA 2.211 64.317 62.100 0.009 0.000 1.142 288 T CB -0.551 68.342 68.868 0.042 0.000 0.866 288 T HN 0.656 nan 8.240 nan 0.000 0.444 289 T N 1.471 115.991 114.554 -0.056 0.000 2.746 289 T HA -0.056 4.728 4.350 0.722 0.000 0.267 289 T C 2.072 176.676 174.700 -0.160 0.000 1.039 289 T CA 0.757 62.794 62.100 -0.106 0.000 1.142 289 T CB -0.404 68.431 68.868 -0.055 0.000 0.866 289 T HN 0.097 nan 8.240 nan 0.000 0.444 290 V N 1.168 120.984 119.914 -0.162 0.000 2.515 290 V HA -0.086 4.467 4.120 0.722 0.000 0.250 290 V C 2.480 178.484 176.094 -0.151 0.000 1.058 290 V CA 1.736 63.898 62.300 -0.230 0.000 1.064 290 V CB -0.349 31.258 31.823 -0.361 0.000 0.675 290 V HN 0.416 nan 8.190 nan 0.000 0.461 291 E N -0.065 120.081 120.200 -0.090 0.000 2.216 291 E HA -0.124 4.660 4.350 0.722 0.000 0.192 291 E C 2.068 178.641 176.600 -0.044 0.000 0.988 291 E CA 1.442 57.812 56.400 -0.050 0.000 0.834 291 E CB -0.236 29.455 29.700 -0.014 0.000 0.772 291 E HN 0.567 nan 8.360 nan 0.000 0.479 292 T N -0.481 114.034 114.554 -0.064 0.000 2.942 292 T HA -0.035 4.749 4.350 0.722 0.000 0.265 292 T C 1.797 176.463 174.700 -0.056 0.000 1.062 292 T CA 0.989 63.063 62.100 -0.043 0.000 1.139 292 T CB -0.103 68.706 68.868 -0.098 0.000 0.883 292 T HN 0.002 nan 8.240 nan 0.000 0.468 293 V N 1.370 121.208 119.914 -0.125 0.000 2.407 293 V HA -0.136 4.417 4.120 0.722 0.000 0.248 293 V C 2.627 178.671 176.094 -0.084 0.000 1.055 293 V CA 1.518 63.735 62.300 -0.138 0.000 1.049 293 V CB -0.559 31.148 31.823 -0.194 0.000 0.662 293 V HN 0.325 nan 8.190 nan 0.000 0.455 294 R N -0.148 120.309 120.500 -0.073 0.000 2.073 294 R HA -0.174 4.600 4.340 0.722 0.000 0.234 294 R C 2.383 178.647 176.300 -0.059 0.000 1.134 294 R CA 1.885 57.951 56.100 -0.056 0.000 0.952 294 R CB -0.155 30.117 30.300 -0.047 0.000 0.850 294 R HN 0.641 nan 8.270 nan 0.000 0.433 295 E N 0.283 120.454 120.200 -0.049 0.000 2.017 295 E HA -0.219 4.565 4.350 0.722 0.000 0.193 295 E C 2.140 178.652 176.600 -0.148 0.000 0.997 295 E CA 1.317 57.647 56.400 -0.116 0.000 0.804 295 E CB -0.207 29.485 29.700 -0.013 0.000 0.757 295 E HN 0.291 nan 8.360 nan 0.000 0.448 296 L N 1.027 122.262 121.223 0.019 0.000 2.043 296 L HA -0.245 4.528 4.340 0.722 0.000 0.212 296 L C 2.673 179.541 176.870 -0.004 0.000 1.075 296 L CA 1.429 56.320 54.840 0.084 0.000 0.752 296 L CB -0.744 41.365 42.059 0.084 0.000 0.891 296 L HN 0.197 nan 8.230 nan 0.000 0.432 297 T N -1.057 113.470 114.554 -0.045 0.000 2.684 297 T HA -0.185 4.598 4.350 0.722 0.000 0.267 297 T C 1.790 176.448 174.700 -0.070 0.000 1.036 297 T CA 1.386 63.456 62.100 -0.050 0.000 1.148 297 T CB -0.150 68.705 68.868 -0.021 0.000 0.863 297 T HN 0.294 nan 8.240 nan 0.000 0.436 298 E N 0.438 120.589 120.200 -0.080 0.000 2.150 298 E HA -0.017 4.767 4.350 0.722 0.000 0.193 298 E C 1.814 178.343 176.600 -0.118 0.000 0.985 298 E CA 0.569 56.913 56.400 -0.094 0.000 0.814 298 E CB -0.461 29.171 29.700 -0.114 0.000 0.752 298 E HN 0.542 nan 8.360 nan 0.000 0.466 299 F N 1.667 121.424 119.950 -0.320 0.000 2.084 299 F HA -0.083 4.879 4.527 0.724 0.000 0.296 299 F C 2.227 177.866 175.800 -0.268 0.000 1.111 299 F CA 1.482 59.282 58.000 -0.333 0.000 1.224 299 F CB -0.612 38.136 39.000 -0.420 0.000 0.991 299 F HN -0.016 nan 8.300 nan 0.000 0.471 300 A N 0.544 123.072 122.820 -0.487 0.000 1.917 300 A HA -0.257 4.496 4.320 0.722 0.000 0.219 300 A C 2.242 179.387 177.584 -0.731 0.000 1.182 300 A CA 2.031 53.503 52.037 -0.943 0.000 0.633 300 A CB -0.864 17.353 19.000 -1.304 0.000 0.819 300 A HN 0.504 nan 8.150 nan 0.000 0.448 301 K N -0.044 120.188 120.400 -0.279 0.000 2.360 301 K HA -0.026 4.727 4.320 0.722 0.000 0.201 301 K C 1.799 178.389 176.600 -0.017 0.000 1.046 301 K CA 1.178 57.501 56.287 0.061 0.000 0.945 301 K CB -0.064 32.475 32.500 0.064 0.000 0.750 301 K HN 0.465 nan 8.250 nan 0.000 0.464 302 S N 0.687 116.282 115.700 -0.174 0.000 2.486 302 S HA 0.128 5.032 4.470 0.722 0.000 0.220 302 S C 0.769 175.301 174.600 -0.113 0.000 1.011 302 S CA -0.084 58.031 58.200 -0.140 0.000 0.921 302 S CB 0.145 63.215 63.200 -0.216 0.000 0.785 302 S HN 0.161 nan 8.310 nan 0.000 0.517 303 I N 3.238 123.648 120.570 -0.265 0.000 2.668 303 I HA 0.021 4.624 4.170 0.722 0.000 0.285 303 I C -1.362 174.753 176.117 -0.003 0.000 1.168 303 I CA -1.612 59.568 61.300 -0.199 0.000 1.424 303 I CB 0.559 38.404 38.000 -0.260 0.000 1.377 303 I HN 0.037 nan 8.210 nan 0.000 0.560 304 P HA -0.292 nan 4.420 nan 0.000 0.222 304 P C 1.134 178.468 177.300 0.057 0.000 0.821 304 P CA 1.674 64.770 63.100 -0.006 0.000 1.062 304 P CB 0.069 31.820 31.700 0.086 0.000 0.720 305 S N -2.759 113.005 115.700 0.107 0.000 2.603 305 S HA 0.019 4.922 4.470 0.722 0.000 0.220 305 S C 1.383 176.022 174.600 0.066 0.000 0.967 305 S CA -0.095 58.145 58.200 0.067 0.000 0.920 305 S CB -0.993 62.243 63.200 0.061 0.000 0.773 305 S HN 0.118 nan 8.310 nan 0.000 0.529 306 F N 3.125 123.061 119.950 -0.023 0.000 2.065 306 F HA -0.208 4.752 4.527 0.723 0.000 0.298 306 F C 2.305 178.079 175.800 -0.044 0.000 1.112 306 F CA 1.568 59.548 58.000 -0.033 0.000 1.212 306 F CB -0.606 38.359 39.000 -0.058 0.000 0.975 306 F HN 0.114 nan 8.300 nan 0.000 0.476 307 S N -0.387 115.332 115.700 0.031 0.000 2.442 307 S HA -0.185 4.719 4.470 0.722 0.000 0.236 307 S C 2.153 176.650 174.600 -0.171 0.000 1.007 307 S CA 1.126 59.282 58.200 -0.073 0.000 0.965 307 S CB -0.717 62.497 63.200 0.024 0.000 0.773 307 S HN 0.634 nan 8.310 nan 0.000 0.504 308 S N 1.085 116.685 115.700 -0.166 0.000 2.428 308 S HA 0.112 5.016 4.470 0.722 0.000 0.230 308 S C 0.653 175.067 174.600 -0.309 0.000 1.014 308 S CA 0.037 58.113 58.200 -0.207 0.000 0.957 308 S CB -0.599 62.514 63.200 -0.145 0.000 0.784 308 S HN 0.361 nan 8.310 nan 0.000 0.499 309 L N 1.755 122.790 121.223 -0.312 0.000 2.461 309 L HA 0.259 5.033 4.340 0.722 0.000 0.272 309 L C 0.190 176.886 176.870 -0.290 0.000 1.197 309 L CA -0.674 53.986 54.840 -0.300 0.000 0.836 309 L CB 0.003 41.850 42.059 -0.354 0.000 1.105 309 L HN 0.170 nan 8.230 nan 0.000 0.477 310 F N 1.823 121.692 119.950 -0.136 0.000 2.563 310 F HA -0.042 4.918 4.527 0.722 0.000 0.363 310 F C 1.103 176.829 175.800 -0.123 0.000 1.123 310 F CA 0.011 57.948 58.000 -0.104 0.000 1.307 310 F CB 0.384 39.344 39.000 -0.066 0.000 1.115 310 F HN 0.338 nan 8.300 nan 0.000 0.592 311 L N 3.714 125.025 121.223 0.146 0.000 2.030 311 L HA -0.355 4.418 4.340 0.722 0.000 0.222 311 L C 2.159 179.054 176.870 0.041 0.000 1.082 311 L CA 2.602 57.472 54.840 0.050 0.000 0.785 311 L CB -1.134 40.966 42.059 0.068 0.000 0.895 311 L HN 0.825 nan 8.230 nan 0.000 0.439 312 N N -2.282 116.457 118.700 0.064 0.000 2.137 312 N HA -0.236 4.937 4.740 0.722 0.000 0.190 312 N C 1.395 176.930 175.510 0.042 0.000 1.017 312 N CA 1.491 54.564 53.050 0.039 0.000 0.859 312 N CB -0.455 38.041 38.487 0.013 0.000 1.002 312 N HN 0.353 nan 8.380 nan 0.000 0.428 313 D N 0.322 120.746 120.400 0.041 0.000 2.194 313 D HA -0.079 4.995 4.640 0.722 0.000 0.204 313 D C 2.029 178.328 176.300 -0.003 0.000 0.964 313 D CA 0.695 54.710 54.000 0.026 0.000 0.846 313 D CB -0.183 40.626 40.800 0.014 0.000 0.962 313 D HN 0.457 nan 8.370 nan 0.000 0.490 314 Q N 0.116 119.861 119.800 -0.091 0.000 2.096 314 Q HA -0.104 4.670 4.340 0.722 0.000 0.204 314 Q C 2.278 178.361 176.000 0.138 0.000 0.982 314 Q CA 0.857 56.596 55.803 -0.107 0.000 0.850 314 Q CB 0.098 28.697 28.738 -0.232 0.000 0.901 314 Q HN 0.140 nan 8.270 nan 0.000 0.422 315 V N 0.184 120.146 119.914 0.079 0.000 2.358 315 V HA -0.255 4.299 4.120 0.722 0.000 0.246 315 V C 2.183 178.322 176.094 0.075 0.000 1.047 315 V CA 2.084 64.426 62.300 0.071 0.000 1.035 315 V CB -0.654 31.193 31.823 0.039 0.000 0.658 315 V HN 0.430 nan 8.190 nan 0.000 0.452 316 T N 0.389 115.004 114.554 0.101 0.000 2.708 316 T HA -0.147 4.637 4.350 0.722 0.000 0.266 316 T C 1.872 176.700 174.700 0.213 0.000 1.037 316 T CA 1.629 63.831 62.100 0.169 0.000 1.146 316 T CB -0.299 68.675 68.868 0.178 0.000 0.865 316 T HN 0.294 nan 8.240 nan 0.000 0.435 317 L N 0.320 121.659 121.223 0.194 0.000 2.042 317 L HA -0.093 4.681 4.340 0.722 0.000 0.210 317 L C 2.475 179.445 176.870 0.166 0.000 1.076 317 L CA 1.217 56.187 54.840 0.215 0.000 0.749 317 L CB -0.620 41.623 42.059 0.307 0.000 0.893 317 L HN 0.270 nan 8.230 nan 0.000 0.432 318 L N -0.320 120.989 121.223 0.143 0.000 2.027 318 L HA -0.211 4.563 4.340 0.722 0.000 0.206 318 L C 2.726 179.571 176.870 -0.042 0.000 1.074 318 L CA 1.215 56.082 54.840 0.046 0.000 0.745 318 L CB -0.539 41.550 42.059 0.050 0.000 0.898 318 L HN 0.228 nan 8.230 nan 0.000 0.433 319 K N 0.098 120.448 120.400 -0.083 0.000 2.015 319 K HA -0.251 4.503 4.320 0.722 0.000 0.216 319 K C 1.944 178.346 176.600 -0.331 0.000 1.052 319 K CA 2.115 58.242 56.287 -0.267 0.000 0.937 319 K CB -0.270 31.980 32.500 -0.417 0.000 0.719 319 K HN 0.206 nan 8.250 nan 0.000 0.446 320 Y N -0.965 119.326 120.300 -0.014 0.000 2.490 320 Y HA 0.153 5.137 4.550 0.724 0.000 0.281 320 Y C 1.974 177.862 175.900 -0.021 0.000 1.174 320 Y CA 0.584 58.674 58.100 -0.017 0.000 1.295 320 Y CB 0.589 39.041 38.460 -0.012 0.000 1.062 320 Y HN 0.262 nan 8.280 nan 0.000 0.522 321 G N -1.625 107.217 108.800 0.071 0.000 2.748 321 G HA2 -0.016 4.377 3.960 0.722 0.000 0.204 321 G HA3 -0.016 4.377 3.960 0.722 0.000 0.204 321 G C 1.512 176.368 174.900 -0.073 0.000 1.095 321 G CA 0.320 45.429 45.100 0.015 0.000 0.775 321 G HN 0.142 nan 8.290 nan 0.000 0.531 322 V N 1.282 121.119 119.914 -0.128 0.000 2.282 322 V HA -0.287 4.267 4.120 0.722 0.000 0.249 322 V C 2.464 178.305 176.094 -0.421 0.000 1.057 322 V CA 2.464 64.609 62.300 -0.257 0.000 1.032 322 V CB -0.790 30.840 31.823 -0.321 0.000 0.645 322 V HN 0.466 nan 8.190 nan 0.000 0.447 323 H N -0.361 118.496 119.070 -0.355 0.000 2.389 323 H HA -0.110 4.877 4.556 0.719 0.000 0.299 323 H C 2.366 177.295 175.328 -0.664 0.000 1.081 323 H CA 1.623 57.282 56.048 -0.648 0.000 1.345 323 H CB -0.053 29.382 29.762 -0.546 0.000 1.393 323 H HN 0.510 nan 8.280 nan 0.000 0.520 324 E N 0.261 120.328 120.200 -0.222 0.000 2.051 324 E HA -0.204 4.579 4.350 0.722 0.000 0.192 324 E C 2.432 178.919 176.600 -0.188 0.000 0.991 324 E CA 0.838 57.142 56.400 -0.159 0.000 0.799 324 E CB -0.099 29.546 29.700 -0.091 0.000 0.748 324 E HN 0.508 nan 8.360 nan 0.000 0.449 325 A N 1.278 123.989 122.820 -0.182 0.000 1.851 325 A HA -0.229 4.525 4.320 0.722 0.000 0.216 325 A C 2.199 179.668 177.584 -0.191 0.000 1.195 325 A CA 1.514 53.468 52.037 -0.138 0.000 0.622 325 A CB -0.887 18.053 19.000 -0.100 0.000 0.831 325 A HN 0.189 nan 8.150 nan 0.000 0.444 326 I N -1.334 119.048 120.570 -0.313 0.000 2.113 326 I HA -0.318 4.285 4.170 0.722 0.000 0.242 326 I C 2.157 178.161 176.117 -0.188 0.000 1.064 326 I CA 1.655 62.752 61.300 -0.337 0.000 1.320 326 I CB -0.477 37.202 38.000 -0.535 0.000 1.028 326 I HN 0.312 nan 8.210 nan 0.000 0.406 327 F N 0.698 120.529 119.950 -0.198 0.000 2.451 327 F HA -0.058 4.898 4.527 0.717 0.000 0.299 327 F C 2.349 178.012 175.800 -0.228 0.000 1.101 327 F CA 0.622 58.476 58.000 -0.244 0.000 1.436 327 F CB -1.345 37.449 39.000 -0.343 0.000 1.074 327 F HN 0.035 nan 8.300 nan 0.000 0.553 328 A N -0.140 122.652 122.820 -0.047 0.000 1.861 328 A HA -0.083 4.671 4.320 0.722 0.000 0.212 328 A C 2.219 179.777 177.584 -0.043 0.000 1.199 328 A CA 0.972 52.945 52.037 -0.107 0.000 0.613 328 A CB -0.598 18.423 19.000 0.035 0.000 0.846 328 A HN 0.247 nan 8.150 nan 0.000 0.446 329 M N -0.702 118.877 119.600 -0.034 0.000 2.279 329 M HA -0.082 4.831 4.480 0.722 0.000 0.264 329 M C 2.028 178.314 176.300 -0.022 0.000 1.062 329 M CA 0.899 56.169 55.300 -0.050 0.000 1.099 329 M CB -0.385 32.078 32.600 -0.228 0.000 1.394 329 M HN 0.423 nan 8.290 nan 0.000 0.426 330 L N 1.010 122.228 121.223 -0.009 0.000 2.079 330 L HA -0.143 4.631 4.340 0.722 0.000 0.210 330 L C 2.556 179.446 176.870 0.034 0.000 1.081 330 L CA 2.036 56.878 54.840 0.003 0.000 0.752 330 L CB -0.824 41.249 42.059 0.023 0.000 0.896 330 L HN 0.237 nan 8.230 nan 0.000 0.433 331 A N -1.569 121.306 122.820 0.092 0.000 1.978 331 A HA -0.229 4.524 4.320 0.722 0.000 0.220 331 A C 2.386 180.067 177.584 0.162 0.000 1.170 331 A CA 2.023 54.162 52.037 0.170 0.000 0.636 331 A CB -0.910 18.288 19.000 0.331 0.000 0.810 331 A HN 0.552 nan 8.150 nan 0.000 0.448 332 S N -0.219 115.563 115.700 0.137 0.000 2.382 332 S HA -0.139 4.764 4.470 0.722 0.000 0.228 332 S C 1.568 176.230 174.600 0.103 0.000 1.027 332 S CA 1.533 59.802 58.200 0.116 0.000 0.991 332 S CB -0.509 62.747 63.200 0.093 0.000 0.823 332 S HN 0.842 nan 8.310 nan 0.000 0.469 333 I N -1.423 119.200 120.570 0.088 0.000 3.904 333 I HA 0.358 4.961 4.170 0.722 0.000 0.333 333 I C -0.132 176.071 176.117 0.143 0.000 1.361 333 I CA -0.294 61.069 61.300 0.105 0.000 1.116 333 I CB 0.174 38.214 38.000 0.065 0.000 1.028 333 I HN -0.103 nan 8.210 nan 0.000 0.398 334 V N 1.846 121.849 119.914 0.148 0.000 2.716 334 V HA 0.425 4.978 4.120 0.722 0.000 0.304 334 V C -0.184 176.086 176.094 0.292 0.000 1.053 334 V CA -0.427 62.002 62.300 0.215 0.000 0.984 334 V CB 1.620 33.526 31.823 0.138 0.000 1.021 334 V HN 0.359 nan 8.190 nan 0.000 0.467 335 N N 1.856 120.798 118.700 0.403 0.000 2.328 335 N HA 0.407 5.580 4.740 0.722 0.000 0.299 335 N C 0.913 176.579 175.510 0.260 0.000 1.179 335 N CA 0.063 53.309 53.050 0.327 0.000 0.793 335 N CB 2.047 40.797 38.487 0.438 0.000 1.366 335 N HN 0.585 nan 8.380 nan 0.000 0.493 336 K N 0.163 120.651 120.400 0.146 0.000 2.228 336 K HA -0.153 4.600 4.320 0.722 0.000 0.205 336 K C 0.657 177.230 176.600 -0.045 0.000 1.045 336 K CA 1.941 58.255 56.287 0.046 0.000 0.931 336 K CB -0.334 32.186 32.500 0.033 0.000 0.727 336 K HN 0.582 nan 8.250 nan 0.000 0.458 337 D N -1.917 118.523 120.400 0.066 0.000 2.433 337 D HA 0.264 5.337 4.640 0.722 0.000 0.211 337 D C 0.854 177.190 176.300 0.060 0.000 1.114 337 D CA 0.946 54.974 54.000 0.048 0.000 0.837 337 D CB 1.055 41.938 40.800 0.138 0.000 0.984 337 D HN 0.578 nan 8.370 nan 0.000 0.505 338 G N 0.600 109.455 108.800 0.091 0.000 2.351 338 G HA2 0.372 4.766 3.960 0.722 0.000 0.279 338 G HA3 0.372 4.766 3.960 0.722 0.000 0.279 338 G C -1.987 172.839 174.900 -0.123 0.000 1.297 338 G CA -0.538 44.484 45.100 -0.129 0.000 0.886 338 G HN 0.142 nan 8.290 nan 0.000 0.493 339 L N -2.319 118.520 121.223 -0.639 0.000 2.491 339 L HA 0.924 5.698 4.340 0.722 0.000 0.254 339 L C -0.787 175.871 176.870 -0.354 0.000 1.048 339 L CA -1.297 53.377 54.840 -0.276 0.000 0.855 339 L CB 1.480 43.521 42.059 -0.029 0.000 1.466 339 L HN 0.598 nan 8.230 nan 0.000 0.409 340 L N 1.905 123.157 121.223 0.048 0.000 2.418 340 L HA 0.820 5.593 4.340 0.722 0.000 0.265 340 L C -0.057 176.832 176.870 0.033 0.000 1.143 340 L CA -0.692 54.221 54.840 0.123 0.000 0.809 340 L CB 1.593 43.752 42.059 0.167 0.000 1.124 340 L HN 0.665 nan 8.230 nan 0.000 0.456 341 V N -0.540 119.372 119.914 -0.003 0.000 3.159 341 V HA 0.848 5.402 4.120 0.722 0.000 0.308 341 V C 0.039 176.048 176.094 -0.142 0.000 1.190 341 V CA -0.866 61.413 62.300 -0.035 0.000 1.037 341 V CB 1.450 33.260 31.823 -0.022 0.000 1.060 341 V HN 1.052 nan 8.190 nan 0.000 0.437 342 A N 2.274 125.035 122.820 -0.098 0.000 2.251 342 A HA -0.166 4.588 4.320 0.722 0.000 0.283 342 A C 0.829 178.364 177.584 -0.082 0.000 1.415 342 A CA 1.088 53.053 52.037 -0.120 0.000 0.742 342 A CB -2.308 16.438 19.000 -0.423 0.000 1.151 342 A HN 2.019 nan 8.150 nan 0.000 0.354 343 N N -1.746 116.941 118.700 -0.021 0.000 2.725 343 N HA -0.218 4.955 4.740 0.722 0.000 0.251 343 N C 1.337 176.842 175.510 -0.008 0.000 1.031 343 N CA 2.279 55.324 53.050 -0.009 0.000 0.720 343 N CB -1.303 37.179 38.487 -0.008 0.000 0.930 343 N HN 2.446 nan 8.380 nan 0.000 0.543 344 G N -1.213 107.589 108.800 0.004 0.000 2.205 344 G HA2 -0.429 3.964 3.960 0.722 0.000 0.269 344 G HA3 -0.429 3.964 3.960 0.722 0.000 0.269 344 G C 1.058 175.970 174.900 0.019 0.000 0.977 344 G CA 1.650 46.770 45.100 0.033 0.000 0.652 344 G HN 1.059 nan 8.290 nan 0.000 0.539 345 S N -0.644 115.037 115.700 -0.033 0.000 2.481 345 S HA 0.431 5.335 4.470 0.722 0.000 0.231 345 S C 1.282 175.871 174.600 -0.017 0.000 0.996 345 S CA 1.197 59.374 58.200 -0.039 0.000 0.942 345 S CB 0.323 63.469 63.200 -0.090 0.000 0.768 345 S HN 1.750 nan 8.310 nan 0.000 0.520 346 G N -0.093 108.677 108.800 -0.050 0.000 2.569 346 G HA2 0.642 5.035 3.960 0.722 0.000 0.300 346 G HA3 0.642 5.035 3.960 0.722 0.000 0.300 346 G C -1.826 173.147 174.900 0.121 0.000 1.269 346 G CA -1.003 44.095 45.100 -0.004 0.000 0.959 346 G HN 0.266 nan 8.290 nan 0.000 0.478 347 F N 1.444 121.386 119.950 -0.013 0.000 2.617 347 F HA 0.517 5.485 4.527 0.734 0.000 0.325 347 F C -0.884 174.953 175.800 0.062 0.000 1.179 347 F CA -0.723 57.296 58.000 0.031 0.000 0.965 347 F CB 2.016 41.028 39.000 0.021 0.000 1.232 347 F HN 0.362 nan 8.300 nan 0.000 0.461 348 V N 4.894 124.639 119.914 -0.281 0.000 2.383 348 V HA 0.310 4.864 4.120 0.722 0.000 0.275 348 V C 0.319 176.316 176.094 -0.161 0.000 1.036 348 V CA -0.489 61.788 62.300 -0.039 0.000 0.889 348 V CB 1.480 33.398 31.823 0.158 0.000 0.985 348 V HN 0.839 nan 8.190 nan 0.000 0.459 349 T N 2.300 116.907 114.554 0.089 0.000 2.900 349 T HA 0.138 4.922 4.350 0.722 0.000 0.307 349 T C 1.115 175.869 174.700 0.090 0.000 1.065 349 T CA -0.186 61.981 62.100 0.112 0.000 1.105 349 T CB 0.906 69.901 68.868 0.211 0.000 0.979 349 T HN 0.671 nan 8.240 nan 0.000 0.544 350 R N 0.619 121.073 120.500 -0.077 0.000 2.115 350 R HA -0.078 4.695 4.340 0.722 0.000 0.226 350 R C 2.067 178.315 176.300 -0.086 0.000 1.100 350 R CA 0.934 56.868 56.100 -0.276 0.000 0.980 350 R CB -0.118 29.726 30.300 -0.761 0.000 0.875 350 R HN 0.721 nan 8.270 nan 0.000 0.445 351 E N 0.301 120.500 120.200 -0.002 0.000 2.051 351 E HA -0.208 4.575 4.350 0.722 0.000 0.192 351 E C 1.623 178.307 176.600 0.141 0.000 0.991 351 E CA 1.061 57.494 56.400 0.055 0.000 0.799 351 E CB -0.427 29.318 29.700 0.076 0.000 0.748 351 E HN 0.306 nan 8.360 nan 0.000 0.449 352 F N 1.546 121.531 119.950 0.058 0.000 2.126 352 F HA -0.148 4.762 4.527 0.638 0.000 0.299 352 F C 2.076 177.926 175.800 0.083 0.000 1.096 352 F CA 1.159 59.210 58.000 0.084 0.000 1.255 352 F CB -0.456 38.607 39.000 0.105 0.000 0.997 352 F HN -0.073 nan 8.300 nan 0.000 0.479 353 L N -0.275 120.875 121.223 -0.121 0.000 2.201 353 L HA -0.126 4.648 4.340 0.722 0.000 0.212 353 L C 2.512 179.322 176.870 -0.101 0.000 1.105 353 L CA 1.157 55.879 54.840 -0.197 0.000 0.775 353 L CB -0.603 41.488 42.059 0.052 0.000 0.913 353 L HN 0.059 nan 8.230 nan 0.000 0.440 354 R N -0.023 120.455 120.500 -0.038 0.000 2.193 354 R HA -0.080 4.694 4.340 0.722 0.000 0.213 354 R C 2.470 178.759 176.300 -0.019 0.000 1.055 354 R CA 1.024 57.117 56.100 -0.013 0.000 0.995 354 R CB 0.054 30.351 30.300 -0.005 0.000 0.893 354 R HN 0.368 nan 8.270 nan 0.000 0.459 355 S N -0.392 115.290 115.700 -0.030 0.000 2.527 355 S HA 0.077 4.980 4.470 0.722 0.000 0.222 355 S C 0.750 175.327 174.600 -0.037 0.000 0.985 355 S CA -0.197 58.004 58.200 0.003 0.000 0.921 355 S CB -0.187 63.070 63.200 0.094 0.000 0.772 355 S HN 0.142 nan 8.310 nan 0.000 0.529 356 L N 2.147 123.299 121.223 -0.119 0.000 2.499 356 L HA 0.179 4.952 4.340 0.722 0.000 0.281 356 L C 1.106 177.977 176.870 0.002 0.000 1.234 356 L CA -0.389 54.400 54.840 -0.085 0.000 0.839 356 L CB 0.123 42.119 42.059 -0.105 0.000 1.104 356 L HN 0.325 nan 8.230 nan 0.000 0.500 357 R N 2.399 122.926 120.500 0.044 0.000 2.566 357 R HA -0.087 4.687 4.340 0.722 0.000 0.273 357 R C 1.030 177.330 176.300 0.000 0.000 0.981 357 R CA -0.320 55.806 56.100 0.043 0.000 1.091 357 R CB 0.517 30.864 30.300 0.077 0.000 0.924 357 R HN 0.531 nan 8.270 nan 0.000 0.411 358 K N 3.845 124.217 120.400 -0.046 0.000 2.528 358 K HA -0.260 4.494 4.320 0.722 0.000 0.204 358 K C -0.907 175.594 176.600 -0.163 0.000 0.852 358 K CA 2.563 58.794 56.287 -0.093 0.000 0.955 358 K CB -2.138 30.302 32.500 -0.100 0.000 1.245 358 K HN 0.655 nan 8.250 nan 0.000 0.546 359 P HA -0.048 nan 4.420 nan 0.000 0.217 359 P C 1.653 178.659 177.300 -0.489 0.000 1.154 359 P CA 1.182 63.994 63.100 -0.480 0.000 0.841 359 P CB -0.163 31.091 31.700 -0.744 0.000 0.790 360 F N 1.754 121.596 119.950 -0.178 0.000 2.293 360 F HA -0.101 4.887 4.527 0.767 0.000 0.300 360 F C 2.677 178.436 175.800 -0.069 0.000 1.086 360 F CA 1.585 59.496 58.000 -0.147 0.000 1.375 360 F CB -1.490 37.410 39.000 -0.167 0.000 1.045 360 F HN 0.013 nan 8.300 nan 0.000 0.516 361 S N -0.486 115.253 115.700 0.065 0.000 2.387 361 S HA -0.168 4.735 4.470 0.722 0.000 0.226 361 S C 1.477 176.092 174.600 0.026 0.000 1.026 361 S CA 1.400 59.623 58.200 0.037 0.000 0.972 361 S CB -0.680 62.522 63.200 0.003 0.000 0.814 361 S HN 0.318 nan 8.310 nan 0.000 0.477 362 D N 2.072 122.461 120.400 -0.018 0.000 2.269 362 D HA 0.045 5.119 4.640 0.722 0.000 0.208 362 D C 1.847 178.141 176.300 -0.010 0.000 0.963 362 D CA 1.187 55.173 54.000 -0.023 0.000 0.864 362 D CB -0.303 40.460 40.800 -0.062 0.000 0.936 362 D HN 0.750 nan 8.370 nan 0.000 0.505 363 I N -2.576 117.993 120.570 -0.001 0.000 3.030 363 I HA 0.061 4.664 4.170 0.722 0.000 0.270 363 I C 1.705 177.862 176.117 0.067 0.000 1.211 363 I CA 0.432 61.748 61.300 0.026 0.000 1.479 363 I CB -0.023 37.987 38.000 0.016 0.000 1.105 363 I HN -0.089 nan 8.210 nan 0.000 0.447 364 I N 1.511 122.131 120.570 0.084 0.000 2.206 364 I HA -0.181 4.422 4.170 0.722 0.000 0.239 364 I C 2.643 178.813 176.117 0.088 0.000 1.078 364 I CA 1.314 62.660 61.300 0.077 0.000 1.367 364 I CB -0.305 37.771 38.000 0.127 0.000 1.078 364 I HN 0.210 nan 8.210 nan 0.000 0.413 365 E N 1.685 121.980 120.200 0.158 0.000 2.136 365 E HA -0.246 4.537 4.350 0.722 0.000 0.208 365 E C -0.720 175.982 176.600 0.170 0.000 1.035 365 E CA 2.306 58.837 56.400 0.218 0.000 0.838 365 E CB -1.359 28.413 29.700 0.120 0.000 0.748 365 E HN 0.276 nan 8.360 nan 0.000 0.459 366 P HA -0.125 nan 4.420 nan 0.000 0.219 366 P C 0.644 177.948 177.300 0.006 0.000 1.146 366 P CA 1.717 64.840 63.100 0.038 0.000 0.808 366 P CB 0.041 31.736 31.700 -0.008 0.000 0.779 367 K N -1.803 118.526 120.400 -0.118 0.000 2.211 367 K HA -0.031 4.723 4.320 0.722 0.000 0.203 367 K C 1.646 178.198 176.600 -0.079 0.000 1.050 367 K CA 1.142 57.291 56.287 -0.231 0.000 0.945 367 K CB -1.024 31.192 32.500 -0.472 0.000 0.732 367 K HN 0.116 nan 8.250 nan 0.000 0.451 368 F N 1.625 121.592 119.950 0.028 0.000 2.128 368 F HA -0.088 4.866 4.527 0.713 0.000 0.295 368 F C 1.925 177.765 175.800 0.068 0.000 1.100 368 F CA 1.274 59.305 58.000 0.051 0.000 1.260 368 F CB -0.322 38.698 39.000 0.034 0.000 1.009 368 F HN 0.090 nan 8.300 nan 0.000 0.476 369 E N -0.719 119.639 120.200 0.263 0.000 2.085 369 E HA -0.282 4.502 4.350 0.722 0.000 0.194 369 E C 2.090 178.779 176.600 0.150 0.000 0.994 369 E CA 1.704 58.206 56.400 0.171 0.000 0.801 369 E CB -0.572 29.209 29.700 0.135 0.000 0.743 369 E HN 0.446 nan 8.360 nan 0.000 0.453 370 F N 1.414 121.392 119.950 0.047 0.000 2.163 370 F HA -0.012 4.947 4.527 0.721 0.000 0.297 370 F C 2.255 178.105 175.800 0.083 0.000 1.094 370 F CA 1.163 59.187 58.000 0.041 0.000 1.290 370 F CB -0.215 38.772 39.000 -0.023 0.000 1.017 370 F HN -0.068 nan 8.300 nan 0.000 0.483 371 A N 0.155 123.087 122.820 0.187 0.000 1.902 371 A HA -0.121 4.633 4.320 0.722 0.000 0.217 371 A C 2.297 179.936 177.584 0.090 0.000 1.181 371 A CA 1.986 54.112 52.037 0.148 0.000 0.623 371 A CB -1.414 17.679 19.000 0.156 0.000 0.818 371 A HN 0.278 nan 8.150 nan 0.000 0.443 372 V N 0.432 120.408 119.914 0.103 0.000 2.255 372 V HA -0.344 4.210 4.120 0.722 0.000 0.247 372 V C 2.487 178.579 176.094 -0.004 0.000 1.051 372 V CA 2.563 64.908 62.300 0.075 0.000 1.018 372 V CB -0.784 31.091 31.823 0.087 0.000 0.641 372 V HN 0.601 nan 8.190 nan 0.000 0.445 373 K N -0.824 119.540 120.400 -0.060 0.000 2.057 373 K HA -0.199 4.554 4.320 0.722 0.000 0.207 373 K C 2.111 178.622 176.600 -0.148 0.000 1.049 373 K CA 1.824 58.048 56.287 -0.106 0.000 0.931 373 K CB -0.418 32.003 32.500 -0.131 0.000 0.714 373 K HN 0.394 nan 8.250 nan 0.000 0.440 374 F N 2.989 122.699 119.950 -0.400 0.000 2.095 374 F HA -0.185 4.776 4.527 0.723 0.000 0.298 374 F C 1.754 177.431 175.800 -0.204 0.000 1.104 374 F CA 1.412 59.182 58.000 -0.383 0.000 1.232 374 F CB -0.237 38.472 39.000 -0.484 0.000 0.987 374 F HN 0.043 nan 8.300 nan 0.000 0.475 375 N N 0.521 119.174 118.700 -0.078 0.000 2.443 375 N HA -0.121 5.052 4.740 0.722 0.000 0.184 375 N C 1.853 177.272 175.510 -0.151 0.000 1.037 375 N CA 0.999 53.988 53.050 -0.102 0.000 0.896 375 N CB -0.458 38.038 38.487 0.015 0.000 0.959 375 N HN 0.395 nan 8.380 nan 0.000 0.442 376 A N 0.574 123.301 122.820 -0.156 0.000 2.121 376 A HA -0.002 4.751 4.320 0.722 0.000 0.218 376 A C 2.121 179.602 177.584 -0.172 0.000 1.154 376 A CA 0.577 52.536 52.037 -0.130 0.000 0.679 376 A CB -0.366 18.571 19.000 -0.105 0.000 0.795 376 A HN 0.224 nan 8.150 nan 0.000 0.458 377 L N -0.876 120.172 121.223 -0.291 0.000 2.554 377 L HA 0.022 4.795 4.340 0.722 0.000 0.226 377 L C -0.028 176.690 176.870 -0.254 0.000 1.137 377 L CA 0.068 54.717 54.840 -0.319 0.000 0.863 377 L CB -0.594 41.150 42.059 -0.525 0.000 0.985 377 L HN 0.413 nan 8.230 nan 0.000 0.451 378 E N 1.350 121.425 120.200 -0.207 0.000 2.332 378 E HA -0.209 4.575 4.350 0.722 0.000 0.162 378 E C -0.602 175.974 176.600 -0.040 0.000 1.637 378 E CA 0.084 56.425 56.400 -0.098 0.000 0.654 378 E CB -1.211 28.472 29.700 -0.029 0.000 1.072 378 E HN 0.406 nan 8.360 nan 0.000 0.336 379 L N 1.158 122.294 121.223 -0.144 0.000 2.358 379 L HA 0.507 5.281 4.340 0.722 0.000 0.268 379 L C 0.750 177.624 176.870 0.006 0.000 1.032 379 L CA -0.858 53.926 54.840 -0.093 0.000 0.805 379 L CB 0.881 42.777 42.059 -0.271 0.000 1.253 379 L HN 0.263 nan 8.230 nan 0.000 0.452 380 D N -2.302 118.131 120.400 0.055 0.000 2.650 380 D HA 0.166 5.239 4.640 0.722 0.000 0.255 380 D C 0.115 176.424 176.300 0.016 0.000 1.135 380 D CA -0.590 53.436 54.000 0.045 0.000 1.099 380 D CB 0.574 41.396 40.800 0.037 0.000 1.273 380 D HN 0.329 nan 8.370 nan 0.000 0.628 381 D N -0.769 119.654 120.400 0.039 0.000 2.218 381 D HA -0.136 4.938 4.640 0.722 0.000 0.204 381 D C 1.926 178.078 176.300 -0.246 0.000 0.976 381 D CA 1.643 55.635 54.000 -0.013 0.000 0.853 381 D CB -0.118 40.865 40.800 0.305 0.000 0.939 381 D HN 0.467 nan 8.370 nan 0.000 0.481 382 S N 0.929 116.413 115.700 -0.360 0.000 2.368 382 S HA -0.138 4.765 4.470 0.722 0.000 0.224 382 S C 1.538 175.984 174.600 -0.257 0.000 1.029 382 S CA 0.849 58.645 58.200 -0.673 0.000 0.988 382 S CB -0.106 62.699 63.200 -0.658 0.000 0.838 382 S HN 0.092 nan 8.310 nan 0.000 0.462 383 D N 2.008 122.414 120.400 0.010 0.000 2.077 383 D HA -0.017 5.057 4.640 0.722 0.000 0.196 383 D C 1.980 178.320 176.300 0.067 0.000 0.986 383 D CA 0.876 54.951 54.000 0.125 0.000 0.829 383 D CB -0.566 40.297 40.800 0.105 0.000 0.983 383 D HN 0.245 nan 8.370 nan 0.000 0.453 384 L N 1.482 122.706 121.223 0.001 0.000 2.089 384 L HA -0.209 4.564 4.340 0.722 0.000 0.213 384 L C 2.526 179.428 176.870 0.053 0.000 1.079 384 L CA 1.404 56.288 54.840 0.074 0.000 0.758 384 L CB -1.096 40.986 42.059 0.037 0.000 0.891 384 L HN -0.016 nan 8.230 nan 0.000 0.433 385 A N -0.986 121.690 122.820 -0.240 0.000 1.908 385 A HA -0.179 4.574 4.320 0.722 0.000 0.218 385 A C 2.304 180.063 177.584 0.291 0.000 1.181 385 A CA 1.864 53.883 52.037 -0.029 0.000 0.627 385 A CB -0.699 18.271 19.000 -0.051 0.000 0.818 385 A HN 0.417 nan 8.150 nan 0.000 0.445 386 L N -2.551 118.791 121.223 0.199 0.000 2.131 386 L HA -0.040 4.734 4.340 0.722 0.000 0.206 386 L C 2.402 179.455 176.870 0.306 0.000 1.087 386 L CA 1.125 56.118 54.840 0.254 0.000 0.767 386 L CB -0.503 41.681 42.059 0.209 0.000 0.917 386 L HN 0.448 nan 8.230 nan 0.000 0.441 387 F N 0.620 120.674 119.950 0.173 0.000 2.134 387 F HA -0.244 4.716 4.527 0.721 0.000 0.299 387 F C 2.300 178.207 175.800 0.178 0.000 1.097 387 F CA 1.428 59.533 58.000 0.176 0.000 1.264 387 F CB 0.013 39.125 39.000 0.186 0.000 1.001 387 F HN -0.103 nan 8.300 nan 0.000 0.479 388 I N 0.500 121.240 120.570 0.283 0.000 2.252 388 I HA -0.197 4.406 4.170 0.722 0.000 0.245 388 I C 2.718 178.981 176.117 0.243 0.000 1.102 388 I CA 1.418 62.845 61.300 0.210 0.000 1.385 388 I CB -2.099 36.057 38.000 0.260 0.000 1.064 388 I HN 0.213 nan 8.210 nan 0.000 0.414 389 A N 0.735 123.775 122.820 0.366 0.000 1.969 389 A HA -0.050 4.703 4.320 0.722 0.000 0.218 389 A C 2.513 180.175 177.584 0.130 0.000 1.169 389 A CA 1.639 53.831 52.037 0.258 0.000 0.635 389 A CB -0.633 18.491 19.000 0.205 0.000 0.810 389 A HN 0.395 nan 8.150 nan 0.000 0.445 390 A N -0.257 122.622 122.820 0.100 0.000 2.015 390 A HA 0.003 4.756 4.320 0.722 0.000 0.219 390 A C 2.032 179.588 177.584 -0.046 0.000 1.163 390 A CA 1.359 53.418 52.037 0.037 0.000 0.646 390 A CB -0.492 18.520 19.000 0.019 0.000 0.806 390 A HN 0.504 nan 8.150 nan 0.000 0.448 391 I N -0.768 119.735 120.570 -0.113 0.000 2.406 391 I HA -0.160 4.444 4.170 0.722 0.000 0.249 391 I C 2.141 178.240 176.117 -0.030 0.000 1.122 391 I CA 0.895 62.117 61.300 -0.130 0.000 1.431 391 I CB -0.184 37.698 38.000 -0.195 0.000 1.087 391 I HN 0.272 nan 8.210 nan 0.000 0.424 392 I N 0.257 120.835 120.570 0.013 0.000 2.233 392 I HA -0.190 4.413 4.170 0.722 0.000 0.243 392 I C 0.964 177.135 176.117 0.091 0.000 1.093 392 I CA 0.767 62.091 61.300 0.040 0.000 1.380 392 I CB -0.078 37.918 38.000 -0.006 0.000 1.067 392 I HN 0.060 nan 8.210 nan 0.000 0.413 393 L N 2.321 123.602 121.223 0.098 0.000 2.416 393 L HA 0.047 4.821 4.340 0.722 0.000 0.243 393 L C -0.168 176.755 176.870 0.088 0.000 1.373 393 L CA 0.323 55.243 54.840 0.134 0.000 1.227 393 L CB -0.872 41.275 42.059 0.147 0.000 1.428 393 L HN 0.358 nan 8.230 nan 0.000 0.425 394 C N 0.737 120.083 119.300 0.077 0.000 2.298 394 C HA 0.620 5.513 4.460 0.722 0.000 0.323 394 C C 1.703 176.718 174.990 0.041 0.000 1.284 394 C CA -0.642 58.403 59.018 0.044 0.000 1.577 394 C CB 0.696 28.451 27.740 0.025 0.000 2.249 394 C HN 0.858 nan 8.230 nan 0.000 0.497 395 G N 3.038 111.856 108.800 0.030 0.000 2.848 395 G HA2 -0.015 4.378 3.960 0.722 0.000 0.208 395 G HA3 -0.015 4.378 3.960 0.722 0.000 0.208 395 G C 0.881 175.782 174.900 0.001 0.000 1.152 395 G CA 0.498 45.611 45.100 0.022 0.000 0.789 395 G HN 0.817 nan 8.290 nan 0.000 0.531 396 D N -0.219 120.174 120.400 -0.012 0.000 2.354 396 D HA 0.060 5.134 4.640 0.722 0.000 0.209 396 D C 1.013 177.262 176.300 -0.085 0.000 1.015 396 D CA -0.243 53.734 54.000 -0.039 0.000 0.867 396 D CB 0.219 40.997 40.800 -0.037 0.000 0.933 396 D HN -0.075 nan 8.370 nan 0.000 0.520 397 R N 2.096 122.545 120.500 -0.085 0.000 2.538 397 R HA 0.099 4.872 4.340 0.722 0.000 0.282 397 R C -2.161 173.996 176.300 -0.239 0.000 1.009 397 R CA -1.353 54.630 56.100 -0.196 0.000 1.063 397 R CB -1.027 29.250 30.300 -0.039 0.000 0.945 397 R HN 0.225 nan 8.270 nan 0.000 0.414 398 P HA -0.018 nan 4.420 nan 0.000 0.264 398 P C 0.476 177.708 177.300 -0.114 0.000 1.193 398 P CA 0.473 63.405 63.100 -0.280 0.000 0.763 398 P CB 0.521 31.997 31.700 -0.374 0.000 0.810 399 G N 2.326 111.108 108.800 -0.029 0.000 2.143 399 G HA2 -0.242 4.151 3.960 0.722 0.000 0.248 399 G HA3 -0.242 4.151 3.960 0.722 0.000 0.248 399 G C -0.018 174.903 174.900 0.035 0.000 0.991 399 G CA -0.372 44.743 45.100 0.026 0.000 0.689 399 G HN 0.523 nan 8.290 nan 0.000 0.522 400 L N 0.297 121.531 121.223 0.018 0.000 2.410 400 L HA 0.354 5.128 4.340 0.722 0.000 0.273 400 L C 1.975 178.860 176.870 0.026 0.000 1.144 400 L CA -0.070 54.789 54.840 0.031 0.000 0.863 400 L CB 1.033 43.106 42.059 0.023 0.000 1.140 400 L HN 0.429 nan 8.230 nan 0.000 0.463 401 M N 3.756 123.375 119.600 0.032 0.000 2.081 401 M HA -0.125 4.788 4.480 0.722 0.000 0.261 401 M C 0.872 177.192 176.300 0.033 0.000 1.075 401 M CA 1.665 56.982 55.300 0.028 0.000 1.133 401 M CB 0.110 32.728 32.600 0.030 0.000 1.330 401 M HN 0.613 nan 8.290 nan 0.000 0.414 402 N N 0.608 119.334 118.700 0.044 0.000 3.105 402 N HA 0.184 5.357 4.740 0.722 0.000 0.256 402 N C 0.550 176.077 175.510 0.028 0.000 1.174 402 N CA -0.490 52.583 53.050 0.040 0.000 1.030 402 N CB 0.702 39.220 38.487 0.052 0.000 1.305 402 N HN 0.101 nan 8.380 nan 0.000 0.509 403 V N 3.315 123.243 119.914 0.023 0.000 2.255 403 V HA -0.146 4.408 4.120 0.722 0.000 0.247 403 V C -0.783 175.323 176.094 0.020 0.000 1.051 403 V CA 1.671 63.983 62.300 0.020 0.000 1.018 403 V CB -1.049 30.782 31.823 0.014 0.000 0.641 403 V HN 0.560 nan 8.190 nan 0.000 0.445 404 P HA -0.176 nan 4.420 nan 0.000 0.215 404 P C 1.711 179.020 177.300 0.016 0.000 1.153 404 P CA 1.367 64.477 63.100 0.016 0.000 0.853 404 P CB -0.060 31.648 31.700 0.014 0.000 0.788 405 R N 0.102 120.612 120.500 0.016 0.000 2.080 405 R HA -0.116 4.657 4.340 0.722 0.000 0.236 405 R C 1.963 178.276 176.300 0.021 0.000 1.137 405 R CA 1.803 57.910 56.100 0.012 0.000 0.943 405 R CB -1.549 28.753 30.300 0.004 0.000 0.846 405 R HN -0.019 nan 8.270 nan 0.000 0.431 406 V N 1.146 121.077 119.914 0.028 0.000 2.295 406 V HA -0.232 4.321 4.120 0.722 0.000 0.246 406 V C 2.132 178.255 176.094 0.049 0.000 1.049 406 V CA 2.298 64.626 62.300 0.047 0.000 1.024 406 V CB -0.587 31.267 31.823 0.051 0.000 0.648 406 V HN 0.439 nan 8.190 nan 0.000 0.447 407 E N 0.291 120.513 120.200 0.036 0.000 2.130 407 E HA -0.242 4.542 4.350 0.722 0.000 0.196 407 E C 2.276 178.895 176.600 0.031 0.000 0.998 407 E CA 1.395 57.815 56.400 0.033 0.000 0.806 407 E CB -0.310 29.404 29.700 0.024 0.000 0.738 407 E HN 0.630 nan 8.360 nan 0.000 0.459 408 A N 0.943 123.778 122.820 0.025 0.000 1.929 408 A HA -0.106 4.648 4.320 0.722 0.000 0.216 408 A C 2.128 179.722 177.584 0.016 0.000 1.176 408 A CA 0.778 52.824 52.037 0.014 0.000 0.628 408 A CB -0.366 18.638 19.000 0.007 0.000 0.816 408 A HN 0.117 nan 8.150 nan 0.000 0.444 409 I N -0.670 119.924 120.570 0.040 0.000 2.315 409 I HA -0.259 4.344 4.170 0.722 0.000 0.248 409 I C 2.759 178.925 176.117 0.082 0.000 1.117 409 I CA 1.535 62.876 61.300 0.069 0.000 1.404 409 I CB -0.276 37.791 38.000 0.113 0.000 1.071 409 I HN 0.500 nan 8.210 nan 0.000 0.419 410 Q N 0.818 120.665 119.800 0.079 0.000 2.119 410 Q HA -0.282 4.491 4.340 0.722 0.000 0.201 410 Q C 1.720 177.762 176.000 0.070 0.000 0.972 410 Q CA 2.095 57.950 55.803 0.086 0.000 0.847 410 Q CB 0.000 28.781 28.738 0.072 0.000 0.903 410 Q HN 0.444 nan 8.270 nan 0.000 0.433 411 D N -0.832 119.592 120.400 0.040 0.000 2.097 411 D HA -0.140 4.934 4.640 0.722 0.000 0.195 411 D C 1.593 177.888 176.300 -0.009 0.000 0.989 411 D CA 1.987 56.004 54.000 0.028 0.000 0.827 411 D CB 0.025 40.833 40.800 0.013 0.000 0.966 411 D HN 0.217 nan 8.370 nan 0.000 0.456 412 T N -0.002 114.506 114.554 -0.076 0.000 2.746 412 T HA -0.121 4.662 4.350 0.722 0.000 0.267 412 T C 2.065 176.616 174.700 -0.249 0.000 1.039 412 T CA 1.017 62.976 62.100 -0.235 0.000 1.142 412 T CB -0.276 68.338 68.868 -0.423 0.000 0.866 412 T HN 0.205 nan 8.240 nan 0.000 0.444 413 I N 0.475 121.015 120.570 -0.049 0.000 2.179 413 I HA -0.156 4.447 4.170 0.722 0.000 0.242 413 I C 2.182 178.415 176.117 0.194 0.000 1.088 413 I CA 0.860 62.289 61.300 0.216 0.000 1.357 413 I CB -0.369 37.812 38.000 0.302 0.000 1.051 413 I HN 0.156 nan 8.210 nan 0.000 0.409 414 L N 0.736 122.056 121.223 0.162 0.000 1.989 414 L HA -0.189 4.585 4.340 0.722 0.000 0.211 414 L C 2.693 179.618 176.870 0.091 0.000 1.071 414 L CA 1.807 56.790 54.840 0.238 0.000 0.749 414 L CB -1.178 41.045 42.059 0.273 0.000 0.890 414 L HN 0.229 nan 8.230 nan 0.000 0.431 415 R N -0.425 120.073 120.500 -0.003 0.000 2.127 415 R HA -0.109 4.665 4.340 0.722 0.000 0.238 415 R C 2.108 178.431 176.300 0.039 0.000 1.134 415 R CA 1.348 57.390 56.100 -0.096 0.000 0.975 415 R CB -1.121 29.178 30.300 -0.002 0.000 0.865 415 R HN 0.389 nan 8.270 nan 0.000 0.447 416 A N 2.077 124.961 122.820 0.107 0.000 1.858 416 A HA -0.145 4.608 4.320 0.722 0.000 0.216 416 A C 2.256 179.988 177.584 0.247 0.000 1.190 416 A CA 1.179 53.352 52.037 0.227 0.000 0.617 416 A CB -0.598 18.578 19.000 0.295 0.000 0.827 416 A HN 0.230 nan 8.150 nan 0.000 0.443 417 L N 0.170 121.532 121.223 0.230 0.000 2.079 417 L HA -0.189 4.584 4.340 0.722 0.000 0.210 417 L C 2.185 179.131 176.870 0.126 0.000 1.081 417 L CA 2.891 57.898 54.840 0.278 0.000 0.752 417 L CB -0.824 41.480 42.059 0.408 0.000 0.896 417 L HN 0.553 nan 8.230 nan 0.000 0.433 418 E N -0.259 119.828 120.200 -0.188 0.000 2.026 418 E HA -0.290 4.494 4.350 0.722 0.000 0.206 418 E C 1.943 178.334 176.600 -0.349 0.000 1.028 418 E CA 2.440 58.459 56.400 -0.635 0.000 0.845 418 E CB -0.675 28.496 29.700 -0.881 0.000 0.772 418 E HN 0.484 nan 8.360 nan 0.000 0.462 419 F N -0.365 119.541 119.950 -0.072 0.000 2.171 419 F HA -0.066 4.895 4.527 0.722 0.000 0.300 419 F C 2.552 178.379 175.800 0.045 0.000 1.090 419 F CA 1.589 59.580 58.000 -0.016 0.000 1.293 419 F CB -0.998 38.005 39.000 0.004 0.000 1.013 419 F HN 0.289 nan 8.300 nan 0.000 0.486 420 H N -0.140 119.042 119.070 0.187 0.000 2.352 420 H HA -0.161 4.828 4.556 0.722 0.000 0.299 420 H C 2.030 177.429 175.328 0.118 0.000 1.097 420 H CA 1.639 57.770 56.048 0.138 0.000 1.311 420 H CB -0.345 29.496 29.762 0.133 0.000 1.377 420 H HN 0.075 nan 8.280 nan 0.000 0.504 421 L N 0.568 121.831 121.223 0.068 0.000 2.201 421 L HA -0.122 4.652 4.340 0.722 0.000 0.212 421 L C 2.373 179.256 176.870 0.022 0.000 1.105 421 L CA 1.454 56.312 54.840 0.031 0.000 0.775 421 L CB -0.698 41.403 42.059 0.069 0.000 0.913 421 L HN 0.422 nan 8.230 nan 0.000 0.440 422 Q N -1.533 118.273 119.800 0.012 0.000 2.046 422 Q HA -0.160 4.613 4.340 0.722 0.000 0.200 422 Q C 2.252 178.255 176.000 0.006 0.000 0.975 422 Q CA 1.642 57.456 55.803 0.019 0.000 0.836 422 Q CB -0.121 28.648 28.738 0.052 0.000 0.896 422 Q HN 0.587 nan 8.270 nan 0.000 0.428 423 A N 0.784 123.594 122.820 -0.017 0.000 1.874 423 A HA -0.151 4.602 4.320 0.722 0.000 0.214 423 A C 1.744 179.260 177.584 -0.112 0.000 1.189 423 A CA 1.505 53.513 52.037 -0.049 0.000 0.615 423 A CB -0.554 18.424 19.000 -0.036 0.000 0.830 423 A HN 0.288 nan 8.150 nan 0.000 0.443 424 N N -1.140 117.440 118.700 -0.200 0.000 2.309 424 N HA -0.088 5.086 4.740 0.722 0.000 0.182 424 N C -0.097 175.218 175.510 -0.324 0.000 1.018 424 N CA 1.054 53.950 53.050 -0.257 0.000 0.876 424 N CB -0.064 38.213 38.487 -0.351 0.000 0.972 424 N HN 0.599 nan 8.380 nan 0.000 0.434 425 H N -1.946 117.050 119.070 -0.124 0.000 2.779 425 H HA 0.216 5.205 4.556 0.722 0.000 0.230 425 H C -1.818 173.477 175.328 -0.056 0.000 1.365 425 H CA -1.225 54.775 56.048 -0.081 0.000 1.086 425 H CB 0.988 30.705 29.762 -0.074 0.000 2.038 425 H HN 0.189 nan 8.280 nan 0.000 0.558 426 P HA -0.245 nan 4.420 nan 0.000 0.216 426 P C 1.032 178.340 177.300 0.013 0.000 1.153 426 P CA 1.690 64.796 63.100 0.009 0.000 0.858 426 P CB 0.558 32.250 31.700 -0.013 0.000 0.789 427 D N 1.140 121.542 120.400 0.004 0.000 2.092 427 D HA -0.124 4.949 4.640 0.722 0.000 0.193 427 D C 1.058 177.368 176.300 0.017 0.000 0.994 427 D CA 0.713 54.715 54.000 0.003 0.000 0.828 427 D CB -1.289 39.506 40.800 -0.010 0.000 0.963 427 D HN 0.150 nan 8.370 nan 0.000 0.450 428 A N 0.292 123.136 122.820 0.039 0.000 2.561 428 A HA 0.059 4.812 4.320 0.722 0.000 0.234 428 A C 0.197 177.795 177.584 0.022 0.000 1.055 428 A CA 0.272 52.330 52.037 0.035 0.000 0.756 428 A CB 0.038 19.075 19.000 0.062 0.000 0.986 428 A HN 0.349 nan 8.150 nan 0.000 0.505 429 Q N 0.202 120.008 119.800 0.010 0.000 2.340 429 Q HA 0.403 5.176 4.340 0.722 0.000 0.268 429 Q C -0.497 175.510 176.000 0.011 0.000 1.031 429 Q CA -0.657 55.153 55.803 0.011 0.000 0.804 429 Q CB 1.341 30.083 28.738 0.008 0.000 1.286 429 Q HN 0.823 nan 8.270 nan 0.000 0.448 430 Q N 1.125 120.940 119.800 0.025 0.000 2.460 430 Q HA -0.287 4.487 4.340 0.722 0.000 0.248 430 Q C 0.667 176.686 176.000 0.033 0.000 0.847 430 Q CA 0.537 56.361 55.803 0.035 0.000 1.214 430 Q CB -1.417 27.332 28.738 0.018 0.000 1.523 430 Q HN 0.849 nan 8.270 nan 0.000 0.602 431 L N -0.407 120.832 121.223 0.026 0.000 2.013 431 L HA -0.192 4.581 4.340 0.722 0.000 0.212 431 L C 2.110 179.010 176.870 0.049 0.000 1.073 431 L CA 2.258 57.094 54.840 -0.007 0.000 0.753 431 L CB -0.350 41.677 42.059 -0.053 0.000 0.890 431 L HN 0.320 nan 8.230 nan 0.000 0.432 432 F N 1.274 121.205 119.950 -0.032 0.000 2.102 432 F HA -0.109 4.852 4.527 0.723 0.000 0.298 432 F C -0.574 175.244 175.800 0.030 0.000 1.105 432 F CA 1.340 59.342 58.000 0.003 0.000 1.239 432 F CB -1.525 37.469 39.000 -0.010 0.000 0.991 432 F HN 0.081 nan 8.300 nan 0.000 0.474 433 P HA -0.097 nan 4.420 nan 0.000 0.220 433 P C 1.577 178.831 177.300 -0.078 0.000 1.148 433 P CA 2.670 65.727 63.100 -0.071 0.000 0.803 433 P CB -0.310 31.407 31.700 0.029 0.000 0.782 434 K N 0.304 120.677 120.400 -0.045 0.000 2.001 434 K HA -0.108 4.646 4.320 0.722 0.000 0.208 434 K C 2.038 178.633 176.600 -0.007 0.000 1.048 434 K CA 1.556 57.826 56.287 -0.028 0.000 0.932 434 K CB -1.839 30.636 32.500 -0.042 0.000 0.715 434 K HN 0.119 nan 8.250 nan 0.000 0.437 435 L N 0.200 121.404 121.223 -0.031 0.000 2.046 435 L HA -0.094 4.680 4.340 0.722 0.000 0.208 435 L C 2.809 179.780 176.870 0.169 0.000 1.077 435 L CA 1.001 55.907 54.840 0.111 0.000 0.747 435 L CB -0.437 41.691 42.059 0.115 0.000 0.896 435 L HN 0.288 nan 8.230 nan 0.000 0.432 436 L N -0.614 120.544 121.223 -0.109 0.000 2.083 436 L HA -0.238 4.535 4.340 0.722 0.000 0.209 436 L C 2.643 179.515 176.870 0.004 0.000 1.083 436 L CA 0.978 55.745 54.840 -0.122 0.000 0.752 436 L CB -0.398 41.500 42.059 -0.269 0.000 0.899 436 L HN 0.294 nan 8.230 nan 0.000 0.433 437 Q N 0.156 119.971 119.800 0.026 0.000 2.172 437 Q HA -0.156 4.618 4.340 0.722 0.000 0.200 437 Q C 2.104 178.193 176.000 0.149 0.000 0.964 437 Q CA 1.386 57.228 55.803 0.066 0.000 0.855 437 Q CB 0.077 28.846 28.738 0.051 0.000 0.918 437 Q HN 0.107 nan 8.270 nan 0.000 0.444 438 K N -0.118 120.422 120.400 0.233 0.000 2.097 438 K HA -0.064 4.689 4.320 0.722 0.000 0.206 438 K C 1.982 178.812 176.600 0.383 0.000 1.049 438 K CA 1.416 57.946 56.287 0.405 0.000 0.933 438 K CB -0.347 32.497 32.500 0.572 0.000 0.717 438 K HN 0.389 nan 8.250 nan 0.000 0.442 439 M N -0.032 119.733 119.600 0.274 0.000 2.213 439 M HA -0.133 4.780 4.480 0.722 0.000 0.263 439 M C 2.178 178.507 176.300 0.047 0.000 1.062 439 M CA 1.606 56.953 55.300 0.079 0.000 1.105 439 M CB -0.258 32.307 32.600 -0.057 0.000 1.385 439 M HN 0.110 nan 8.290 nan 0.000 0.417 440 A N 0.133 122.994 122.820 0.069 0.000 1.898 440 A HA -0.127 4.627 4.320 0.722 0.000 0.214 440 A C 1.707 179.329 177.584 0.062 0.000 1.183 440 A CA 1.447 53.512 52.037 0.046 0.000 0.622 440 A CB -0.490 18.536 19.000 0.043 0.000 0.824 440 A HN 0.345 nan 8.150 nan 0.000 0.444 441 D N 0.444 120.916 120.400 0.120 0.000 2.104 441 D HA -0.145 4.929 4.640 0.722 0.000 0.194 441 D C 1.918 178.239 176.300 0.035 0.000 0.994 441 D CA 1.100 55.186 54.000 0.143 0.000 0.830 441 D CB -0.431 40.558 40.800 0.316 0.000 0.959 441 D HN 0.422 nan 8.370 nan 0.000 0.452 442 L N 0.319 121.530 121.223 -0.020 0.000 2.127 442 L HA -0.167 4.606 4.340 0.722 0.000 0.211 442 L C 2.615 179.442 176.870 -0.073 0.000 1.089 442 L CA 0.926 55.654 54.840 -0.187 0.000 0.757 442 L CB -0.216 41.754 42.059 -0.148 0.000 0.899 442 L HN -0.035 nan 8.230 nan 0.000 0.434 443 R N -0.285 120.201 120.500 -0.022 0.000 2.115 443 R HA -0.211 4.562 4.340 0.722 0.000 0.230 443 R C 2.303 178.607 176.300 0.007 0.000 1.111 443 R CA 1.261 57.359 56.100 -0.004 0.000 0.976 443 R CB 0.020 30.317 30.300 -0.005 0.000 0.870 443 R HN 0.209 nan 8.270 nan 0.000 0.445 444 Q N 0.180 119.985 119.800 0.008 0.000 2.269 444 Q HA -0.005 4.769 4.340 0.722 0.000 0.201 444 Q C 1.818 177.828 176.000 0.016 0.000 0.946 444 Q CA 1.017 56.830 55.803 0.017 0.000 0.877 444 Q CB -0.078 28.677 28.738 0.028 0.000 0.963 444 Q HN 0.376 nan 8.270 nan 0.000 0.472 445 L N -0.564 120.651 121.223 -0.013 0.000 2.027 445 L HA -0.132 4.641 4.340 0.722 0.000 0.206 445 L C 1.954 178.865 176.870 0.069 0.000 1.074 445 L CA 1.260 56.077 54.840 -0.037 0.000 0.745 445 L CB -0.338 41.602 42.059 -0.198 0.000 0.898 445 L HN 0.180 nan 8.230 nan 0.000 0.433 446 V N -0.618 119.378 119.914 0.136 0.000 2.427 446 V HA -0.265 4.288 4.120 0.722 0.000 0.248 446 V C 2.549 178.759 176.094 0.194 0.000 1.051 446 V CA 2.097 64.548 62.300 0.252 0.000 1.048 446 V CB -0.617 31.317 31.823 0.185 0.000 0.666 446 V HN 0.480 nan 8.190 nan 0.000 0.456 447 T N -0.557 114.056 114.554 0.099 0.000 2.720 447 T HA -0.224 4.559 4.350 0.722 0.000 0.268 447 T C 1.899 176.630 174.700 0.052 0.000 1.037 447 T CA 1.822 63.955 62.100 0.054 0.000 1.144 447 T CB -0.152 68.722 68.868 0.011 0.000 0.864 447 T HN 0.458 nan 8.240 nan 0.000 0.444 448 E N -0.197 120.036 120.200 0.056 0.000 2.072 448 E HA -0.083 4.701 4.350 0.722 0.000 0.190 448 E C 1.948 178.565 176.600 0.029 0.000 0.982 448 E CA 0.849 57.267 56.400 0.029 0.000 0.803 448 E CB -0.185 29.529 29.700 0.023 0.000 0.755 448 E HN 0.559 nan 8.360 nan 0.000 0.453 449 H N -0.273 118.791 119.070 -0.009 0.000 2.319 449 H HA -0.057 4.929 4.556 0.718 0.000 0.299 449 H C 1.771 177.048 175.328 -0.084 0.000 1.092 449 H CA 2.047 58.091 56.048 -0.006 0.000 1.302 449 H CB -0.268 29.582 29.762 0.148 0.000 1.373 449 H HN 0.192 nan 8.280 nan 0.000 0.497 450 A N 0.217 123.027 122.820 -0.017 0.000 1.933 450 A HA -0.225 4.528 4.320 0.722 0.000 0.218 450 A C 2.293 179.759 177.584 -0.198 0.000 1.175 450 A CA 1.774 53.709 52.037 -0.170 0.000 0.628 450 A CB -0.534 18.544 19.000 0.130 0.000 0.814 450 A HN 0.637 nan 8.150 nan 0.000 0.444 451 Q N -0.931 118.809 119.800 -0.100 0.000 1.993 451 Q HA -0.143 4.630 4.340 0.722 0.000 0.202 451 Q C 2.278 178.188 176.000 -0.151 0.000 0.984 451 Q CA 1.766 57.519 55.803 -0.084 0.000 0.837 451 Q CB -0.302 28.412 28.738 -0.041 0.000 0.902 451 Q HN 0.685 nan 8.270 nan 0.000 0.423 452 M N -0.257 119.233 119.600 -0.182 0.000 2.106 452 M HA -0.233 4.680 4.480 0.722 0.000 0.259 452 M C 2.185 178.318 176.300 -0.279 0.000 1.068 452 M CA 1.241 56.407 55.300 -0.222 0.000 1.100 452 M CB -0.281 32.184 32.600 -0.225 0.000 1.351 452 M HN 0.309 nan 8.290 nan 0.000 0.404 453 M N -0.215 119.154 119.600 -0.386 0.000 2.159 453 M HA -0.202 4.712 4.480 0.722 0.000 0.263 453 M C 1.998 178.143 176.300 -0.257 0.000 1.063 453 M CA 1.845 56.910 55.300 -0.391 0.000 1.110 453 M CB -1.238 30.891 32.600 -0.785 0.000 1.374 453 M HN 0.342 nan 8.290 nan 0.000 0.411 454 Q N -0.691 118.975 119.800 -0.223 0.000 2.084 454 Q HA -0.121 4.652 4.340 0.722 0.000 0.202 454 Q C 2.297 178.235 176.000 -0.103 0.000 0.978 454 Q CA 1.179 56.912 55.803 -0.117 0.000 0.844 454 Q CB -0.072 28.625 28.738 -0.068 0.000 0.898 454 Q HN 0.339 nan 8.270 nan 0.000 0.426 455 R N 0.325 120.746 120.500 -0.131 0.000 2.081 455 R HA -0.093 4.680 4.340 0.722 0.000 0.235 455 R C 2.167 178.371 176.300 -0.160 0.000 1.131 455 R CA 1.132 57.153 56.100 -0.133 0.000 0.960 455 R CB -0.433 29.776 30.300 -0.152 0.000 0.856 455 R HN 0.374 nan 8.270 nan 0.000 0.436 456 I N 0.713 121.160 120.570 -0.204 0.000 2.315 456 I HA -0.258 4.346 4.170 0.722 0.000 0.248 456 I C 2.320 178.367 176.117 -0.118 0.000 1.117 456 I CA 1.117 62.274 61.300 -0.239 0.000 1.404 456 I CB -0.195 37.608 38.000 -0.327 0.000 1.071 456 I HN 0.009 nan 8.210 nan 0.000 0.419 457 K N 1.347 121.709 120.400 -0.063 0.000 2.362 457 K HA -0.169 4.585 4.320 0.722 0.000 0.200 457 K C 1.822 178.415 176.600 -0.012 0.000 1.046 457 K CA 1.348 57.634 56.287 -0.002 0.000 0.952 457 K CB 0.047 32.559 32.500 0.019 0.000 0.753 457 K HN 0.056 nan 8.250 nan 0.000 0.466 458 K N -0.835 119.539 120.400 -0.042 0.000 2.102 458 K HA 0.017 4.770 4.320 0.722 0.000 0.206 458 K C 1.930 178.502 176.600 -0.046 0.000 1.031 458 K CA 1.586 57.851 56.287 -0.038 0.000 0.962 458 K CB -0.273 32.200 32.500 -0.045 0.000 0.811 458 K HN 0.267 nan 8.250 nan 0.000 0.453 459 T N -1.051 113.458 114.554 -0.074 0.000 2.942 459 T HA 0.045 4.828 4.350 0.722 0.000 0.265 459 T C 0.829 175.480 174.700 -0.081 0.000 1.062 459 T CA 0.601 62.653 62.100 -0.079 0.000 1.139 459 T CB -0.048 68.756 68.868 -0.107 0.000 0.883 459 T HN -0.007 nan 8.240 nan 0.000 0.468 460 E N 3.771 123.912 120.200 -0.099 0.000 2.422 460 E HA 0.120 4.903 4.350 0.722 0.000 0.267 460 E C 0.479 177.071 176.600 -0.013 0.000 1.466 460 E CA -0.047 56.307 56.400 -0.077 0.000 1.767 460 E CB -0.535 29.087 29.700 -0.129 0.000 1.471 460 E HN 0.782 nan 8.360 nan 0.000 0.446 461 T N -1.663 112.886 114.554 -0.007 0.000 2.937 461 T HA -0.017 4.766 4.350 0.722 0.000 0.316 461 T C 0.748 175.469 174.700 0.035 0.000 1.079 461 T CA 0.068 62.178 62.100 0.017 0.000 1.131 461 T CB 1.125 69.999 68.868 0.009 0.000 1.000 461 T HN 0.430 nan 8.240 nan 0.000 0.549 462 E N -1.277 118.956 120.200 0.055 0.000 4.209 462 E HA -0.149 4.634 4.350 0.722 0.000 0.398 462 E C -0.422 176.250 176.600 0.119 0.000 0.551 462 E CA 1.165 57.607 56.400 0.070 0.000 1.443 462 E CB -1.764 27.967 29.700 0.052 0.000 1.896 462 E HN 0.819 nan 8.360 nan 0.000 0.371 463 T N 2.109 116.743 114.554 0.132 0.000 2.733 463 T HA 0.354 5.137 4.350 0.722 0.000 0.294 463 T C 0.165 175.034 174.700 0.281 0.000 0.956 463 T CA 0.163 62.394 62.100 0.217 0.000 0.987 463 T CB 1.246 70.195 68.868 0.135 0.000 0.920 463 T HN 0.265 nan 8.240 nan 0.000 0.470 464 S N 3.894 119.821 115.700 0.378 0.000 2.632 464 S HA 0.645 5.548 4.470 0.722 0.000 0.267 464 S C -0.474 174.336 174.600 0.350 0.000 1.276 464 S CA -0.954 57.403 58.200 0.261 0.000 0.998 464 S CB 0.694 63.957 63.200 0.105 0.000 0.953 464 S HN 0.442 nan 8.310 nan 0.000 0.547 465 L N 2.369 123.731 121.223 0.232 0.000 2.406 465 L HA 0.371 5.144 4.340 0.722 0.000 0.272 465 L C -0.213 176.770 176.870 0.188 0.000 0.980 465 L CA -0.465 54.526 54.840 0.251 0.000 0.831 465 L CB 1.239 43.443 42.059 0.242 0.000 1.253 465 L HN 1.050 nan 8.230 nan 0.000 0.406 466 H N 6.950 126.066 119.070 0.077 0.000 3.115 466 H HA 0.016 5.002 4.556 0.717 0.000 0.324 466 H C -1.646 173.711 175.328 0.048 0.000 1.007 466 H CA -0.317 55.751 56.048 0.032 0.000 1.385 466 H CB 1.126 30.895 29.762 0.012 0.000 1.351 466 H HN 0.447 nan 8.280 nan 0.000 0.592 467 P HA -0.192 nan 4.420 nan 0.000 0.216 467 P C 2.073 179.515 177.300 0.237 0.000 1.150 467 P CA 0.926 64.106 63.100 0.133 0.000 0.837 467 P CB 0.392 32.089 31.700 -0.006 0.000 0.786 468 L N -0.556 120.937 121.223 0.450 0.000 2.017 468 L HA -0.124 4.650 4.340 0.722 0.000 0.208 468 L C 2.668 179.575 176.870 0.062 0.000 1.073 468 L CA 1.457 56.388 54.840 0.151 0.000 0.745 468 L CB -0.676 41.367 42.059 -0.026 0.000 0.894 468 L HN -0.123 nan 8.230 nan 0.000 0.432 469 L N -0.671 120.609 121.223 0.094 0.000 2.191 469 L HA -0.251 4.522 4.340 0.722 0.000 0.212 469 L C 2.510 179.494 176.870 0.191 0.000 1.103 469 L CA 1.125 56.037 54.840 0.119 0.000 0.769 469 L CB -0.572 41.627 42.059 0.233 0.000 0.908 469 L HN 0.458 nan 8.230 nan 0.000 0.438 470 Q N 0.079 119.992 119.800 0.188 0.000 2.172 470 Q HA -0.168 4.605 4.340 0.722 0.000 0.200 470 Q C 2.063 178.127 176.000 0.105 0.000 0.964 470 Q CA 1.016 56.923 55.803 0.173 0.000 0.855 470 Q CB 0.262 29.084 28.738 0.139 0.000 0.918 470 Q HN 0.405 nan 8.270 nan 0.000 0.444 471 E N 0.272 120.504 120.200 0.053 0.000 2.107 471 E HA -0.119 4.664 4.350 0.722 0.000 0.191 471 E C 1.980 178.540 176.600 -0.067 0.000 0.982 471 E CA 0.810 57.212 56.400 0.004 0.000 0.809 471 E CB 0.024 29.721 29.700 -0.005 0.000 0.756 471 E HN 0.506 nan 8.360 nan 0.000 0.459 472 I N 0.039 120.523 120.570 -0.143 0.000 2.233 472 I HA -0.254 4.349 4.170 0.722 0.000 0.243 472 I C 2.128 178.053 176.117 -0.320 0.000 1.093 472 I CA 1.043 62.154 61.300 -0.314 0.000 1.380 472 I CB -0.281 37.460 38.000 -0.431 0.000 1.067 472 I HN 0.032 nan 8.210 nan 0.000 0.413 473 Y N 1.065 121.350 120.300 -0.026 0.000 2.314 473 Y HA -0.162 4.819 4.550 0.720 0.000 0.293 473 Y C 2.478 178.388 175.900 0.016 0.000 1.129 473 Y CA 0.856 58.946 58.100 -0.016 0.000 1.201 473 Y CB -0.654 37.802 38.460 -0.007 0.000 0.999 473 Y HN 0.101 nan 8.280 nan 0.000 0.541 474 K N 0.535 121.028 120.400 0.156 0.000 2.127 474 K HA -0.236 4.518 4.320 0.722 0.000 0.212 474 K C 0.163 176.838 176.600 0.125 0.000 1.050 474 K CA 2.289 58.647 56.287 0.119 0.000 0.929 474 K CB -0.260 32.287 32.500 0.079 0.000 0.715 474 K HN 0.279 nan 8.250 nan 0.000 0.457 475 D N 0.305 120.777 120.400 0.120 0.000 2.491 475 D HA 0.115 5.188 4.640 0.722 0.000 0.228 475 D C -0.100 176.349 176.300 0.248 0.000 1.183 475 D CA 0.228 54.336 54.000 0.179 0.000 0.827 475 D CB 0.266 41.176 40.800 0.182 0.000 0.989 475 D HN 0.290 nan 8.370 nan 0.000 0.494 476 M N 0.809 120.540 119.600 0.218 0.000 2.456 476 M HA 0.372 5.286 4.480 0.722 0.000 0.324 476 M C -0.730 175.682 176.300 0.188 0.000 1.124 476 M CA -1.007 54.402 55.300 0.182 0.000 0.959 476 M CB 2.022 34.736 32.600 0.192 0.000 1.692 476 M HN -0.062 nan 8.290 nan 0.000 0.444 477 Y N 0.000 120.363 120.300 0.106 0.000 2.660 477 Y HA 0.000 4.984 4.550 0.723 0.000 0.201 477 Y CA 0.000 58.139 58.100 0.065 0.000 1.940 477 Y CB 0.000 38.489 38.460 0.049 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758