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 1nax_1_A DATA FIRST_RESID 211 DATA SEQUENCE KPEPTDEEWE LIKTVTEAHV ATNAQGSHWK QKRKFLPEDI GQAPIVNAPE DATA SEQUENCE GGKVDLEAFS HFTKIITPAI TRVVDFAKKL PMFCELPCED QIILLKGCCM DATA SEQUENCE EIMSLRAAVR YDPESETLTL NGEMAVTRGQ LKNGGLGVVS DAIFDLGMSL DATA SEQUENCE SSFNLDDTEV ALLQAVLLMS SDRPGLACVE RIEKYQDSFL LAFEHYINYR DATA SEQUENCE KHHVTHFWPK LLMKVTDLRM IGACHASRFL HMKVECPTEL FPPLFLEVFE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 211 K C 0.000 176.569 176.600 -0.052 0.000 0.988 211 K CA 0.000 56.278 56.287 -0.014 0.000 0.838 211 K CB 0.000 32.502 32.500 0.003 0.000 1.064 212 P HA 0.018 nan 4.420 nan 0.000 0.265 212 P C -0.599 176.500 177.300 -0.335 0.000 1.193 212 P CA 0.275 63.222 63.100 -0.256 0.000 0.765 212 P CB 0.977 32.444 31.700 -0.389 0.000 0.823 213 E N 3.459 123.514 120.200 -0.242 0.000 2.280 213 E HA 0.302 4.651 4.350 -0.001 0.000 0.261 213 E C -2.026 174.403 176.600 -0.285 0.000 1.088 213 E CA -2.185 54.125 56.400 -0.149 0.000 0.915 213 E CB 0.455 30.169 29.700 0.024 0.000 1.141 213 E HN 0.447 nan 8.360 nan 0.000 0.433 214 P HA -0.094 nan 4.420 nan 0.000 0.264 214 P C -0.091 177.001 177.300 -0.346 0.000 1.183 214 P CA 0.157 63.004 63.100 -0.421 0.000 0.763 214 P CB 0.406 31.483 31.700 -1.038 0.000 0.807 215 T N -0.446 114.015 114.554 -0.154 0.000 2.753 215 T HA 0.087 4.437 4.350 -0.001 0.000 0.309 215 T C 1.053 175.796 174.700 0.072 0.000 1.043 215 T CA -0.154 61.932 62.100 -0.024 0.000 0.964 215 T CB 0.223 69.097 68.868 0.010 0.000 1.206 215 T HN 0.285 nan 8.240 nan 0.000 0.528 216 D N -0.271 120.210 120.400 0.135 0.000 2.123 216 D HA -0.055 4.584 4.640 -0.001 0.000 0.200 216 D C 1.991 178.386 176.300 0.159 0.000 0.976 216 D CA 1.096 55.217 54.000 0.201 0.000 0.831 216 D CB -0.157 40.718 40.800 0.125 0.000 0.974 216 D HN 0.743 nan 8.370 nan 0.000 0.469 217 E N 0.709 120.959 120.200 0.084 0.000 2.110 217 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 217 E C 1.799 178.425 176.600 0.043 0.000 0.988 217 E CA 0.743 57.175 56.400 0.054 0.000 0.804 217 E CB 0.193 29.907 29.700 0.024 0.000 0.745 217 E HN 0.314 nan 8.360 nan 0.000 0.458 218 E N -0.631 119.576 120.200 0.012 0.000 2.150 218 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 218 E C 1.675 178.269 176.600 -0.009 0.000 0.985 218 E CA 0.736 57.109 56.400 -0.045 0.000 0.814 218 E CB -0.122 29.515 29.700 -0.106 0.000 0.752 218 E HN 0.434 nan 8.360 nan 0.000 0.466 219 W N 1.410 122.725 121.300 0.025 0.000 2.402 219 W HA -0.131 4.529 4.660 -0.000 0.000 0.286 219 W C 2.313 178.832 176.519 0.001 0.000 1.221 219 W CA 0.139 57.489 57.345 0.009 0.000 1.257 219 W CB 0.323 29.778 29.460 -0.009 0.000 1.120 219 W HN 0.006 nan 8.180 nan 0.000 0.551 220 E N -0.034 120.313 120.200 0.245 0.000 2.072 220 E HA -0.185 4.164 4.350 -0.001 0.000 0.190 220 E C 2.021 178.681 176.600 0.099 0.000 0.982 220 E CA 0.895 57.377 56.400 0.138 0.000 0.803 220 E CB -1.000 28.753 29.700 0.087 0.000 0.755 220 E HN 0.254 nan 8.360 nan 0.000 0.453 221 L N 1.156 122.422 121.223 0.072 0.000 2.017 221 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 221 L C 2.231 179.158 176.870 0.095 0.000 1.073 221 L CA 1.420 56.288 54.840 0.047 0.000 0.745 221 L CB -0.574 41.471 42.059 -0.022 0.000 0.894 221 L HN 0.047 nan 8.230 nan 0.000 0.432 222 I N -0.380 120.250 120.570 0.100 0.000 2.194 222 I HA -0.365 3.804 4.170 -0.001 0.000 0.246 222 I C 2.560 178.738 176.117 0.103 0.000 1.093 222 I CA 1.766 63.116 61.300 0.083 0.000 1.355 222 I CB -0.382 37.677 38.000 0.098 0.000 1.046 222 I HN 0.352 nan 8.210 nan 0.000 0.413 223 K N 0.239 120.724 120.400 0.141 0.000 2.148 223 K HA -0.130 4.189 4.320 -0.001 0.000 0.204 223 K C 1.994 178.638 176.600 0.074 0.000 1.050 223 K CA 1.476 57.825 56.287 0.103 0.000 0.942 223 K CB 0.060 32.615 32.500 0.091 0.000 0.724 223 K HN 0.245 nan 8.250 nan 0.000 0.446 224 T N 0.636 115.232 114.554 0.070 0.000 2.737 224 T HA -0.113 4.236 4.350 -0.001 0.000 0.265 224 T C 1.851 176.582 174.700 0.051 0.000 1.038 224 T CA 1.608 63.737 62.100 0.049 0.000 1.144 224 T CB -0.170 68.721 68.868 0.038 0.000 0.866 224 T HN 0.210 nan 8.240 nan 0.000 0.434 225 V N 0.610 120.571 119.914 0.078 0.000 2.307 225 V HA -0.128 3.991 4.120 -0.001 0.000 0.245 225 V C 2.468 178.662 176.094 0.166 0.000 1.045 225 V CA 1.915 64.270 62.300 0.091 0.000 1.024 225 V CB -1.898 29.962 31.823 0.062 0.000 0.651 225 V HN 0.367 nan 8.190 nan 0.000 0.449 226 T N 0.699 115.314 114.554 0.101 0.000 2.635 226 T HA -0.231 4.119 4.350 -0.001 0.000 0.267 226 T C 1.851 176.636 174.700 0.142 0.000 1.040 226 T CA 2.316 64.485 62.100 0.114 0.000 1.156 226 T CB -0.453 68.456 68.868 0.068 0.000 0.863 226 T HN 0.678 nan 8.240 nan 0.000 0.430 227 E N 0.999 121.260 120.200 0.101 0.000 2.110 227 E HA -0.051 4.298 4.350 -0.001 0.000 0.193 227 E C 2.587 179.244 176.600 0.094 0.000 0.988 227 E CA 0.871 57.317 56.400 0.077 0.000 0.804 227 E CB -0.242 29.488 29.700 0.050 0.000 0.745 227 E HN 0.504 nan 8.360 nan 0.000 0.458 228 A N 1.219 124.117 122.820 0.129 0.000 1.877 228 A HA -0.250 4.069 4.320 -0.001 0.000 0.216 228 A C 1.992 179.798 177.584 0.370 0.000 1.186 228 A CA 2.018 54.151 52.037 0.160 0.000 0.620 228 A CB -0.739 18.261 19.000 0.000 0.000 0.822 228 A HN 0.309 nan 8.150 nan 0.000 0.443 229 H N -0.017 119.256 119.070 0.338 0.000 2.270 229 H HA -0.091 4.464 4.556 -0.001 0.000 0.299 229 H C 1.878 177.217 175.328 0.018 0.000 1.077 229 H CA 2.179 58.284 56.048 0.095 0.000 1.294 229 H CB -0.612 29.104 29.762 -0.077 0.000 1.371 229 H HN 0.081 nan 8.280 nan 0.000 0.491 230 V N 1.032 120.855 119.914 -0.152 0.000 2.324 230 V HA -0.315 3.804 4.120 -0.001 0.000 0.250 230 V C 2.776 178.790 176.094 -0.133 0.000 1.060 230 V CA 2.002 64.178 62.300 -0.207 0.000 1.042 230 V CB -1.450 30.346 31.823 -0.046 0.000 0.650 230 V HN 0.712 nan 8.190 nan 0.000 0.450 231 A N 0.159 122.953 122.820 -0.042 0.000 2.070 231 A HA -0.144 4.176 4.320 -0.001 0.000 0.220 231 A C 2.105 179.671 177.584 -0.029 0.000 1.159 231 A CA 2.036 54.061 52.037 -0.020 0.000 0.656 231 A CB -0.554 18.453 19.000 0.012 0.000 0.800 231 A HN 0.672 nan 8.150 nan 0.000 0.453 232 T N -4.599 109.930 114.554 -0.042 0.000 3.182 232 T HA 0.221 4.571 4.350 -0.001 0.000 0.277 232 T C 0.429 175.059 174.700 -0.117 0.000 1.013 232 T CA 0.101 62.180 62.100 -0.036 0.000 0.900 232 T CB -0.537 68.368 68.868 0.061 0.000 1.098 232 T HN 0.441 nan 8.240 nan 0.000 0.543 233 N N 1.196 119.766 118.700 -0.217 0.000 2.321 233 N HA 0.359 5.098 4.740 -0.001 0.000 0.242 233 N C 0.780 176.193 175.510 -0.161 0.000 1.141 233 N CA 0.207 53.098 53.050 -0.265 0.000 0.864 233 N CB -0.051 38.104 38.487 -0.553 0.000 1.100 233 N HN 0.494 nan 8.380 nan 0.000 0.510 234 A N 1.744 124.502 122.820 -0.104 0.000 2.462 234 A HA -0.225 4.094 4.320 -0.001 0.000 0.294 234 A C 0.604 178.163 177.584 -0.043 0.000 1.461 234 A CA 1.161 53.160 52.037 -0.064 0.000 0.765 234 A CB -1.719 17.244 19.000 -0.061 0.000 1.071 234 A HN 0.775 nan 8.150 nan 0.000 0.401 235 Q N -1.004 118.774 119.800 -0.038 0.000 2.318 235 Q HA 0.477 4.817 4.340 -0.001 0.000 0.371 235 Q C 1.026 177.043 176.000 0.028 0.000 0.896 235 Q CA 0.133 55.944 55.803 0.012 0.000 1.134 235 Q CB 0.090 28.839 28.738 0.018 0.000 1.329 235 Q HN 0.771 nan 8.270 nan 0.000 0.413 236 G N 1.506 110.316 108.800 0.016 0.000 2.422 236 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.218 236 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.218 236 G C 0.672 175.595 174.900 0.037 0.000 1.146 236 G CA 0.960 46.072 45.100 0.019 0.000 0.769 236 G HN 0.556 nan 8.290 nan 0.000 0.547 237 S N -1.524 114.204 115.700 0.047 0.000 2.542 237 S HA 0.466 4.935 4.470 -0.001 0.000 0.293 237 S C -0.751 173.909 174.600 0.101 0.000 1.089 237 S CA -0.891 57.347 58.200 0.064 0.000 0.961 237 S CB 2.009 65.233 63.200 0.040 0.000 1.062 237 S HN 0.294 nan 8.310 nan 0.000 0.483 238 H N 2.950 122.024 119.070 0.006 0.000 3.094 238 H HA 0.048 4.603 4.556 -0.002 0.000 0.320 238 H C 1.370 176.673 175.328 -0.042 0.000 1.000 238 H CA 0.854 56.891 56.048 -0.018 0.000 1.413 238 H CB 0.390 30.077 29.762 -0.125 0.000 1.405 238 H HN 0.821 nan 8.280 nan 0.000 0.586 239 W N 4.729 125.749 121.300 -0.467 0.000 2.363 239 W HA -0.121 4.538 4.660 -0.002 0.000 0.296 239 W C 0.823 177.184 176.519 -0.263 0.000 1.212 239 W CA 0.572 57.721 57.345 -0.326 0.000 1.260 239 W CB -0.482 28.786 29.460 -0.320 0.000 1.131 239 W HN 0.464 nan 8.180 nan 0.000 0.530 240 K N 1.086 120.703 120.400 -1.304 0.000 2.362 240 K HA -0.177 4.143 4.320 -0.001 0.000 0.202 240 K C 1.920 178.338 176.600 -0.304 0.000 1.045 240 K CA 1.640 57.393 56.287 -0.890 0.000 0.936 240 K CB -0.191 31.817 32.500 -0.820 0.000 0.747 240 K HN 0.532 nan 8.250 nan 0.000 0.467 241 Q N -0.607 119.080 119.800 -0.188 0.000 2.442 241 Q HA 0.056 4.396 4.340 -0.001 0.000 0.228 241 Q C 1.795 177.771 176.000 -0.040 0.000 0.902 241 Q CA 0.236 55.997 55.803 -0.069 0.000 0.933 241 Q CB 0.296 29.018 28.738 -0.026 0.000 1.071 241 Q HN 0.112 nan 8.270 nan 0.000 0.562 242 K N 1.891 122.269 120.400 -0.037 0.000 2.418 242 K HA 0.007 4.327 4.320 -0.001 0.000 0.195 242 K C 0.260 176.843 176.600 -0.028 0.000 1.035 242 K CA -0.133 56.145 56.287 -0.015 0.000 1.003 242 K CB 0.319 32.820 32.500 0.002 0.000 0.793 242 K HN 0.050 nan 8.250 nan 0.000 0.494 243 R N 1.383 121.849 120.500 -0.055 0.000 2.449 243 R HA 0.095 4.434 4.340 -0.001 0.000 0.296 243 R C -0.946 175.241 176.300 -0.188 0.000 1.047 243 R CA -0.265 55.761 56.100 -0.123 0.000 1.018 243 R CB 0.414 30.615 30.300 -0.164 0.000 0.962 243 R HN -0.262 nan 8.270 nan 0.000 0.428 244 K N 3.161 123.470 120.400 -0.151 0.000 2.138 244 K HA 0.313 4.632 4.320 -0.001 0.000 0.263 244 K C -1.068 175.439 176.600 -0.156 0.000 0.965 244 K CA -0.560 55.685 56.287 -0.070 0.000 0.868 244 K CB 0.884 33.386 32.500 0.003 0.000 1.083 244 K HN 0.402 nan 8.250 nan 0.000 0.443 245 F N 2.467 122.435 119.950 0.030 0.000 2.410 245 F HA 0.243 4.769 4.527 -0.002 0.000 0.348 245 F C 0.450 176.255 175.800 0.009 0.000 1.106 245 F CA -0.847 57.172 58.000 0.032 0.000 1.163 245 F CB 0.540 39.557 39.000 0.029 0.000 1.129 245 F HN 0.211 nan 8.300 nan 0.000 0.516 246 L N 6.911 128.217 121.223 0.138 0.000 2.477 246 L HA 0.289 4.628 4.340 -0.001 0.000 0.272 246 L C -2.191 174.704 176.870 0.042 0.000 1.157 246 L CA -1.732 53.123 54.840 0.026 0.000 0.889 246 L CB -0.275 41.763 42.059 -0.035 0.000 1.158 246 L HN 0.342 nan 8.230 nan 0.000 0.473 247 P HA -0.094 nan 4.420 nan 0.000 0.263 247 P C 0.425 177.718 177.300 -0.013 0.000 1.168 247 P CA 0.345 63.444 63.100 -0.002 0.000 0.759 247 P CB 0.421 32.105 31.700 -0.027 0.000 0.782 248 E N 2.319 122.521 120.200 0.004 0.000 2.160 248 E HA -0.307 4.042 4.350 -0.001 0.000 0.195 248 E C 1.281 177.874 176.600 -0.012 0.000 0.991 248 E CA 1.437 57.838 56.400 0.002 0.000 0.810 248 E CB -0.094 29.604 29.700 -0.003 0.000 0.742 248 E HN 0.492 nan 8.360 nan 0.000 0.466 249 D N 0.078 120.466 120.400 -0.020 0.000 2.123 249 D HA -0.127 4.512 4.640 -0.001 0.000 0.196 249 D C 0.440 176.719 176.300 -0.034 0.000 0.992 249 D CA 0.788 54.776 54.000 -0.021 0.000 0.833 249 D CB -0.007 40.781 40.800 -0.019 0.000 0.954 249 D HN 0.152 nan 8.370 nan 0.000 0.455 250 I N -0.168 120.361 120.570 -0.068 0.000 2.581 250 I HA 0.163 4.332 4.170 -0.001 0.000 0.285 250 I C 1.563 177.640 176.117 -0.067 0.000 1.129 250 I CA 0.717 61.952 61.300 -0.109 0.000 1.397 250 I CB 0.492 38.337 38.000 -0.258 0.000 1.399 250 I HN 0.408 nan 8.210 nan 0.000 0.537 251 G N 4.382 113.163 108.800 -0.031 0.000 2.194 251 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.236 251 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.236 251 G C 0.255 175.164 174.900 0.016 0.000 0.987 251 G CA -0.350 44.757 45.100 0.012 0.000 0.635 251 G HN 0.613 nan 8.290 nan 0.000 0.520 252 Q N 0.972 120.774 119.800 0.004 0.000 2.295 252 Q HA 0.634 4.973 4.340 -0.001 0.000 0.259 252 Q C 0.526 176.531 176.000 0.008 0.000 0.976 252 Q CA 0.197 56.003 55.803 0.005 0.000 0.923 252 Q CB 0.757 29.494 28.738 -0.001 0.000 1.185 252 Q HN 0.802 nan 8.270 nan 0.000 0.410 253 A N 6.251 129.077 122.820 0.010 0.000 2.404 253 A HA 0.259 4.578 4.320 -0.001 0.000 0.273 253 A C -1.508 176.080 177.584 0.007 0.000 1.144 253 A CA -1.162 50.881 52.037 0.010 0.000 0.806 253 A CB 0.191 19.197 19.000 0.011 0.000 1.080 253 A HN 0.815 nan 8.150 nan 0.000 0.509 254 P HA -0.016 nan 4.420 nan 0.000 0.216 254 P C 0.166 177.469 177.300 0.004 0.000 1.153 254 P CA 0.919 64.022 63.100 0.005 0.000 0.844 254 P CB 0.096 31.799 31.700 0.005 0.000 0.787 255 I N 1.126 121.699 120.570 0.005 0.000 2.306 255 I HA 0.054 4.224 4.170 -0.001 0.000 0.288 255 I C 1.761 177.881 176.117 0.005 0.000 1.036 255 I CA -0.828 60.474 61.300 0.004 0.000 1.221 255 I CB 1.069 39.072 38.000 0.004 0.000 1.385 255 I HN -0.264 nan 8.210 nan 0.000 0.472 256 V N 5.992 125.909 119.914 0.004 0.000 2.407 256 V HA -0.209 3.910 4.120 -0.001 0.000 0.248 256 V C 1.713 177.809 176.094 0.003 0.000 1.055 256 V CA 1.569 63.870 62.300 0.003 0.000 1.049 256 V CB -0.446 31.379 31.823 0.002 0.000 0.662 256 V HN 0.706 nan 8.190 nan 0.000 0.455 257 N N 0.291 118.992 118.700 0.003 0.000 2.314 257 N HA 0.197 4.936 4.740 -0.001 0.000 0.200 257 N C 0.353 175.866 175.510 0.004 0.000 1.135 257 N CA 0.396 53.448 53.050 0.003 0.000 0.835 257 N CB 0.436 38.925 38.487 0.002 0.000 0.989 257 N HN 0.452 nan 8.380 nan 0.000 0.478 258 A N 1.804 124.627 122.820 0.005 0.000 2.289 258 A HA 0.493 4.813 4.320 -0.001 0.000 0.298 258 A C -2.137 175.451 177.584 0.007 0.000 1.208 258 A CA -1.196 50.844 52.037 0.005 0.000 0.845 258 A CB 0.234 19.238 19.000 0.006 0.000 1.125 258 A HN -0.051 nan 8.150 nan 0.000 0.517 259 P HA 0.014 nan 4.420 nan 0.000 0.261 259 P C 0.466 177.773 177.300 0.013 0.000 1.173 259 P CA 0.377 63.483 63.100 0.008 0.000 0.760 259 P CB 0.561 32.266 31.700 0.008 0.000 0.783 260 E N 2.232 122.441 120.200 0.015 0.000 2.122 260 E HA -0.009 4.340 4.350 -0.001 0.000 0.190 260 E C 1.519 178.137 176.600 0.030 0.000 0.977 260 E CA 0.635 57.047 56.400 0.021 0.000 0.820 260 E CB -0.289 29.423 29.700 0.020 0.000 0.770 260 E HN 0.708 nan 8.360 nan 0.000 0.462 261 G N 0.972 109.787 108.800 0.025 0.000 2.652 261 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.318 261 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.318 261 G C 0.707 175.639 174.900 0.054 0.000 1.295 261 G CA 0.222 45.341 45.100 0.031 0.000 0.999 261 G HN 0.480 nan 8.290 nan 0.000 0.548 262 G N -0.077 108.784 108.800 0.102 0.000 3.690 262 G HA2 0.507 4.466 3.960 -0.001 0.000 0.283 262 G HA3 0.507 4.466 3.960 -0.001 0.000 0.283 262 G C 0.563 175.613 174.900 0.250 0.000 1.057 262 G CA 0.703 45.926 45.100 0.206 0.000 0.821 262 G HN 0.714 nan 8.290 nan 0.000 0.526 263 K N -0.324 120.139 120.400 0.105 0.000 2.234 263 K HA 0.395 4.714 4.320 -0.001 0.000 0.251 263 K C -0.429 176.169 176.600 -0.003 0.000 1.011 263 K CA 0.015 56.314 56.287 0.020 0.000 0.889 263 K CB 1.258 33.767 32.500 0.015 0.000 1.011 263 K HN -0.046 nan 8.250 nan 0.000 0.505 264 V N 0.942 120.826 119.914 -0.051 0.000 2.709 264 V HA 0.053 4.172 4.120 -0.001 0.000 0.308 264 V C -0.648 175.447 176.094 0.001 0.000 1.062 264 V CA -0.955 61.325 62.300 -0.033 0.000 0.901 264 V CB 1.806 33.539 31.823 -0.149 0.000 1.003 264 V HN 0.739 nan 8.190 nan 0.000 0.425 265 D N 3.725 124.166 120.400 0.068 0.000 2.344 265 D HA 0.185 4.824 4.640 -0.001 0.000 0.253 265 D C 1.136 177.502 176.300 0.111 0.000 1.255 265 D CA 0.057 54.103 54.000 0.076 0.000 0.894 265 D CB 1.210 42.063 40.800 0.089 0.000 1.067 265 D HN 0.486 nan 8.370 nan 0.000 0.492 266 L N 3.086 124.353 121.223 0.073 0.000 2.079 266 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 266 L C 2.339 179.309 176.870 0.166 0.000 1.081 266 L CA 1.046 55.954 54.840 0.113 0.000 0.752 266 L CB -0.285 41.810 42.059 0.060 0.000 0.896 266 L HN 0.537 nan 8.230 nan 0.000 0.433 267 E N 0.417 120.684 120.200 0.111 0.000 2.051 267 E HA -0.242 4.107 4.350 -0.001 0.000 0.192 267 E C 2.236 178.916 176.600 0.133 0.000 0.991 267 E CA 1.292 57.763 56.400 0.118 0.000 0.799 267 E CB 0.030 29.776 29.700 0.076 0.000 0.748 267 E HN 0.448 nan 8.360 nan 0.000 0.449 268 A N 0.842 123.684 122.820 0.037 0.000 1.877 268 A HA -0.197 4.122 4.320 -0.001 0.000 0.216 268 A C 2.036 179.538 177.584 -0.136 0.000 1.186 268 A CA 1.437 53.380 52.037 -0.156 0.000 0.620 268 A CB -1.055 17.912 19.000 -0.054 0.000 0.822 268 A HN 0.516 nan 8.150 nan 0.000 0.443 269 F N 1.022 120.990 119.950 0.030 0.000 2.154 269 F HA -0.208 4.317 4.527 -0.002 0.000 0.301 269 F C 2.658 178.475 175.800 0.029 0.000 1.087 269 F CA 1.802 59.881 58.000 0.131 0.000 1.274 269 F CB -0.444 38.596 39.000 0.067 0.000 1.009 269 F HN 0.233 nan 8.300 nan 0.000 0.485 270 S N -0.763 114.970 115.700 0.056 0.000 2.359 270 S HA -0.269 4.200 4.470 -0.001 0.000 0.224 270 S C 1.903 176.375 174.600 -0.214 0.000 1.035 270 S CA 1.876 60.023 58.200 -0.088 0.000 1.018 270 S CB -0.543 62.646 63.200 -0.018 0.000 0.876 270 S HN 0.651 nan 8.310 nan 0.000 0.448 271 H N -0.262 118.638 119.070 -0.283 0.000 2.389 271 H HA 0.096 4.651 4.556 -0.001 0.000 0.299 271 H C 1.774 176.941 175.328 -0.269 0.000 1.081 271 H CA 1.858 57.728 56.048 -0.297 0.000 1.345 271 H CB -0.486 29.050 29.762 -0.376 0.000 1.393 271 H HN 0.479 nan 8.280 nan 0.000 0.520 272 F N 0.262 120.158 119.950 -0.091 0.000 2.102 272 F HA -0.228 4.298 4.527 -0.001 0.000 0.298 272 F C 2.672 178.253 175.800 -0.365 0.000 1.105 272 F CA 1.237 59.113 58.000 -0.206 0.000 1.239 272 F CB -0.447 38.426 39.000 -0.213 0.000 0.991 272 F HN 0.253 nan 8.300 nan 0.000 0.474 273 T N -1.961 112.372 114.554 -0.367 0.000 3.007 273 T HA -0.117 4.232 4.350 -0.001 0.000 0.270 273 T C 1.498 176.032 174.700 -0.276 0.000 1.107 273 T CA 0.806 62.611 62.100 -0.491 0.000 1.118 273 T CB -0.351 68.133 68.868 -0.640 0.000 0.889 273 T HN 0.252 nan 8.240 nan 0.000 0.506 274 K N 0.960 121.240 120.400 -0.200 0.000 2.366 274 K HA 0.223 4.542 4.320 -0.001 0.000 0.198 274 K C 1.881 178.421 176.600 -0.100 0.000 1.044 274 K CA 0.975 57.179 56.287 -0.139 0.000 0.973 274 K CB -0.127 32.285 32.500 -0.147 0.000 0.767 274 K HN 0.676 nan 8.250 nan 0.000 0.475 275 I N -2.964 117.552 120.570 -0.091 0.000 4.154 275 I HA 0.171 4.340 4.170 -0.001 0.000 0.334 275 I C 1.511 177.575 176.117 -0.088 0.000 1.371 275 I CA -0.094 61.167 61.300 -0.064 0.000 1.110 275 I CB 0.167 38.154 38.000 -0.023 0.000 1.085 275 I HN -0.116 nan 8.210 nan 0.000 0.398 276 I N 2.354 122.832 120.570 -0.153 0.000 2.500 276 I HA -0.188 3.981 4.170 -0.001 0.000 0.252 276 I C 2.467 178.512 176.117 -0.121 0.000 1.142 276 I CA 1.917 63.101 61.300 -0.193 0.000 1.451 276 I CB 0.165 37.905 38.000 -0.433 0.000 1.093 276 I HN 0.430 nan 8.210 nan 0.000 0.430 277 T N -0.962 113.534 114.554 -0.098 0.000 2.777 277 T HA 0.012 4.361 4.350 -0.001 0.000 0.266 277 T C -0.487 174.195 174.700 -0.030 0.000 1.040 277 T CA 0.868 62.946 62.100 -0.036 0.000 1.141 277 T CB -1.880 66.978 68.868 -0.017 0.000 0.868 277 T HN 0.247 nan 8.240 nan 0.000 0.444 278 P HA 0.272 nan 4.420 nan 0.000 0.225 278 P C 1.648 178.925 177.300 -0.038 0.000 1.156 278 P CA 0.969 64.050 63.100 -0.033 0.000 0.787 278 P CB -0.274 31.405 31.700 -0.034 0.000 0.802 279 A N -0.478 122.313 122.820 -0.048 0.000 1.897 279 A HA -0.122 4.197 4.320 -0.001 0.000 0.215 279 A C 2.116 179.677 177.584 -0.038 0.000 1.181 279 A CA 1.188 53.193 52.037 -0.053 0.000 0.620 279 A CB -1.479 17.480 19.000 -0.067 0.000 0.821 279 A HN 0.090 nan 8.150 nan 0.000 0.443 280 I N -0.469 120.088 120.570 -0.022 0.000 2.315 280 I HA -0.195 3.974 4.170 -0.001 0.000 0.248 280 I C 2.465 178.566 176.117 -0.025 0.000 1.117 280 I CA 1.609 62.899 61.300 -0.016 0.000 1.404 280 I CB -0.482 37.514 38.000 -0.006 0.000 1.071 280 I HN 0.230 nan 8.210 nan 0.000 0.419 281 T N 0.555 115.097 114.554 -0.020 0.000 2.821 281 T HA -0.117 4.232 4.350 -0.001 0.000 0.267 281 T C 1.986 176.680 174.700 -0.009 0.000 1.046 281 T CA 1.093 63.185 62.100 -0.014 0.000 1.139 281 T CB -0.166 68.696 68.868 -0.010 0.000 0.871 281 T HN 0.311 nan 8.240 nan 0.000 0.454 282 R N 0.532 121.023 120.500 -0.015 0.000 2.115 282 R HA -0.001 4.338 4.340 -0.001 0.000 0.230 282 R C 2.428 178.740 176.300 0.020 0.000 1.111 282 R CA 0.826 56.923 56.100 -0.005 0.000 0.976 282 R CB -0.683 29.599 30.300 -0.030 0.000 0.870 282 R HN 0.282 nan 8.270 nan 0.000 0.445 283 V N 0.727 120.639 119.914 -0.004 0.000 2.427 283 V HA -0.191 3.928 4.120 -0.001 0.000 0.248 283 V C 2.399 178.505 176.094 0.021 0.000 1.051 283 V CA 1.448 63.754 62.300 0.010 0.000 1.048 283 V CB -0.283 31.523 31.823 -0.028 0.000 0.666 283 V HN 0.086 nan 8.190 nan 0.000 0.456 284 V N 0.167 120.073 119.914 -0.012 0.000 2.307 284 V HA -0.232 3.887 4.120 -0.001 0.000 0.245 284 V C 2.288 178.361 176.094 -0.035 0.000 1.045 284 V CA 2.147 64.427 62.300 -0.032 0.000 1.024 284 V CB -0.697 31.121 31.823 -0.009 0.000 0.651 284 V HN 0.544 nan 8.190 nan 0.000 0.449 285 D N -0.375 120.026 120.400 0.002 0.000 2.178 285 D HA -0.185 4.454 4.640 -0.001 0.000 0.201 285 D C 1.888 178.190 176.300 0.004 0.000 0.980 285 D CA 1.286 55.288 54.000 0.004 0.000 0.842 285 D CB -0.293 40.517 40.800 0.017 0.000 0.948 285 D HN 0.476 nan 8.370 nan 0.000 0.472 286 F N 1.959 121.843 119.950 -0.110 0.000 2.075 286 F HA -0.154 4.372 4.527 -0.002 0.000 0.297 286 F C 2.221 177.907 175.800 -0.190 0.000 1.113 286 F CA 1.639 59.567 58.000 -0.121 0.000 1.218 286 F CB -0.461 38.470 39.000 -0.114 0.000 0.984 286 F HN -0.057 nan 8.300 nan 0.000 0.472 287 A N 0.525 123.055 122.820 -0.484 0.000 1.902 287 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 287 A C 2.016 179.273 177.584 -0.545 0.000 1.181 287 A CA 1.499 53.016 52.037 -0.868 0.000 0.623 287 A CB -0.638 17.617 19.000 -1.241 0.000 0.818 287 A HN 0.314 nan 8.150 nan 0.000 0.443 288 K N 0.140 120.395 120.400 -0.243 0.000 2.589 288 K HA 0.019 4.338 4.320 -0.001 0.000 0.192 288 K C 0.803 177.366 176.600 -0.061 0.000 1.029 288 K CA 0.694 56.967 56.287 -0.024 0.000 1.031 288 K CB -0.072 32.440 32.500 0.021 0.000 0.821 288 K HN 0.531 nan 8.250 nan 0.000 0.502 289 K N 0.235 120.534 120.400 -0.169 0.000 2.358 289 K HA 0.227 4.546 4.320 -0.001 0.000 0.200 289 K C 0.055 176.562 176.600 -0.154 0.000 1.030 289 K CA -0.027 56.178 56.287 -0.136 0.000 1.097 289 K CB 0.558 32.977 32.500 -0.134 0.000 0.862 289 K HN -0.015 nan 8.250 nan 0.000 0.534 290 L N 1.585 122.695 121.223 -0.188 0.000 2.280 290 L HA 0.263 4.602 4.340 -0.001 0.000 0.287 290 L C -2.020 174.826 176.870 -0.039 0.000 1.023 290 L CA -2.077 52.684 54.840 -0.132 0.000 0.819 290 L CB 1.358 43.296 42.059 -0.201 0.000 1.212 290 L HN -0.228 nan 8.230 nan 0.000 0.420 291 P HA -0.147 nan 4.420 nan 0.000 0.216 291 P C 1.709 178.945 177.300 -0.107 0.000 1.150 291 P CA 1.476 64.542 63.100 -0.057 0.000 0.843 291 P CB 0.248 31.911 31.700 -0.061 0.000 0.787 292 M N -2.900 116.568 119.600 -0.219 0.000 2.108 292 M HA -0.170 4.309 4.480 -0.001 0.000 0.261 292 M C 1.967 178.101 176.300 -0.277 0.000 1.066 292 M CA 1.774 56.740 55.300 -0.556 0.000 1.107 292 M CB -0.661 31.370 32.600 -0.949 0.000 1.356 292 M HN -0.089 nan 8.290 nan 0.000 0.406 293 F N 0.048 119.879 119.950 -0.200 0.000 2.128 293 F HA -0.189 4.337 4.527 -0.002 0.000 0.295 293 F C 2.301 178.078 175.800 -0.038 0.000 1.100 293 F CA 1.337 59.293 58.000 -0.073 0.000 1.260 293 F CB -0.353 38.593 39.000 -0.089 0.000 1.009 293 F HN 0.106 nan 8.300 nan 0.000 0.476 294 C N 0.505 119.852 119.300 0.079 0.000 2.419 294 C HA -0.145 4.314 4.460 -0.001 0.000 0.283 294 C C 2.054 177.002 174.990 -0.070 0.000 1.373 294 C CA 0.943 59.962 59.018 0.001 0.000 1.781 294 C CB -1.574 26.193 27.740 0.046 0.000 1.886 294 C HN 0.458 nan 8.230 nan 0.000 0.520 295 E N 0.072 120.238 120.200 -0.057 0.000 2.403 295 E HA 0.219 4.569 4.350 -0.001 0.000 0.188 295 E C -0.017 176.565 176.600 -0.029 0.000 1.056 295 E CA -0.124 56.259 56.400 -0.028 0.000 0.892 295 E CB 0.147 29.854 29.700 0.011 0.000 1.049 295 E HN 0.632 nan 8.360 nan 0.000 0.465 296 L N 1.412 122.565 121.223 -0.117 0.000 2.343 296 L HA 0.369 4.709 4.340 -0.001 0.000 0.275 296 L C -2.193 174.584 176.870 -0.156 0.000 1.056 296 L CA -2.469 52.293 54.840 -0.129 0.000 0.804 296 L CB 0.839 42.755 42.059 -0.240 0.000 1.203 296 L HN -0.197 nan 8.230 nan 0.000 0.440 297 P HA -0.081 nan 4.420 nan 0.000 0.267 297 P C 0.356 177.587 177.300 -0.115 0.000 1.201 297 P CA -0.124 62.924 63.100 -0.087 0.000 0.775 297 P CB 0.525 32.189 31.700 -0.060 0.000 0.854 298 C N 2.155 121.404 119.300 -0.084 0.000 2.419 298 C HA -0.121 4.338 4.460 -0.001 0.000 0.281 298 C C 2.160 177.114 174.990 -0.060 0.000 1.336 298 C CA 1.168 60.141 59.018 -0.075 0.000 1.770 298 C CB -1.687 26.028 27.740 -0.042 0.000 1.929 298 C HN 0.594 nan 8.230 nan 0.000 0.509 299 E N 0.915 121.085 120.200 -0.049 0.000 2.150 299 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 299 E C 1.767 178.346 176.600 -0.035 0.000 0.985 299 E CA 1.445 57.826 56.400 -0.032 0.000 0.814 299 E CB -0.334 29.351 29.700 -0.025 0.000 0.752 299 E HN 0.625 nan 8.360 nan 0.000 0.466 300 D N 0.107 120.471 120.400 -0.060 0.000 2.194 300 D HA -0.064 4.575 4.640 -0.001 0.000 0.204 300 D C 1.744 177.998 176.300 -0.077 0.000 0.964 300 D CA 0.610 54.576 54.000 -0.058 0.000 0.846 300 D CB -0.089 40.668 40.800 -0.071 0.000 0.962 300 D HN 0.232 nan 8.370 nan 0.000 0.490 301 Q N 0.117 119.815 119.800 -0.170 0.000 2.124 301 Q HA -0.088 4.251 4.340 -0.001 0.000 0.202 301 Q C 2.335 178.389 176.000 0.090 0.000 0.977 301 Q CA 0.769 56.453 55.803 -0.198 0.000 0.850 301 Q CB 0.094 28.640 28.738 -0.320 0.000 0.901 301 Q HN 0.361 nan 8.270 nan 0.000 0.429 302 I N 0.515 121.105 120.570 0.033 0.000 2.133 302 I HA -0.296 3.873 4.170 -0.001 0.000 0.238 302 I C 2.277 178.422 176.117 0.046 0.000 1.074 302 I CA 1.157 62.482 61.300 0.042 0.000 1.342 302 I CB -0.326 37.681 38.000 0.010 0.000 1.053 302 I HN 0.177 nan 8.210 nan 0.000 0.404 303 I N 0.699 121.289 120.570 0.035 0.000 2.151 303 I HA -0.344 3.825 4.170 -0.001 0.000 0.243 303 I C 2.496 178.654 176.117 0.068 0.000 1.080 303 I CA 1.657 62.981 61.300 0.039 0.000 1.339 303 I CB -0.348 37.670 38.000 0.029 0.000 1.039 303 I HN 0.243 nan 8.210 nan 0.000 0.409 304 L N -0.134 121.155 121.223 0.110 0.000 2.093 304 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 304 L C 2.494 179.451 176.870 0.145 0.000 1.085 304 L CA 1.206 56.142 54.840 0.161 0.000 0.755 304 L CB -0.435 41.799 42.059 0.292 0.000 0.904 304 L HN 0.292 nan 8.230 nan 0.000 0.435 305 L N -0.386 120.925 121.223 0.148 0.000 2.072 305 L HA -0.174 4.165 4.340 -0.001 0.000 0.205 305 L C 2.558 179.428 176.870 0.001 0.000 1.079 305 L CA 1.272 56.154 54.840 0.070 0.000 0.752 305 L CB -0.353 41.753 42.059 0.079 0.000 0.906 305 L HN 0.189 nan 8.230 nan 0.000 0.436 306 K N -0.124 120.269 120.400 -0.012 0.000 2.211 306 K HA -0.083 4.236 4.320 -0.001 0.000 0.203 306 K C 2.029 178.660 176.600 0.051 0.000 1.050 306 K CA 1.112 57.368 56.287 -0.051 0.000 0.945 306 K CB -0.295 32.178 32.500 -0.045 0.000 0.732 306 K HN 0.383 nan 8.250 nan 0.000 0.451 307 G N 0.939 109.777 108.800 0.063 0.000 2.426 307 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.214 307 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.214 307 G C 1.691 176.638 174.900 0.079 0.000 1.156 307 G CA 0.894 46.042 45.100 0.080 0.000 0.802 307 G HN 0.514 nan 8.290 nan 0.000 0.534 308 C N -1.948 117.389 119.300 0.060 0.000 2.912 308 C HA 0.313 4.773 4.460 -0.001 0.000 0.274 308 C C 2.543 177.549 174.990 0.026 0.000 1.248 308 C CA -0.170 58.868 59.018 0.034 0.000 1.694 308 C CB -1.152 26.599 27.740 0.018 0.000 2.024 308 C HN 0.407 nan 8.230 nan 0.000 0.605 309 C N 1.851 121.181 119.300 0.050 0.000 2.349 309 C HA -0.240 4.219 4.460 -0.001 0.000 0.274 309 C C 2.769 177.801 174.990 0.071 0.000 1.178 309 C CA 2.559 61.609 59.018 0.053 0.000 1.769 309 C CB -1.186 26.570 27.740 0.027 0.000 2.047 309 C HN 0.710 nan 8.230 nan 0.000 0.448 310 M N 0.900 120.571 119.600 0.119 0.000 2.394 310 M HA -0.024 4.455 4.480 -0.001 0.000 0.264 310 M C 1.923 178.158 176.300 -0.110 0.000 1.073 310 M CA 1.649 56.894 55.300 -0.092 0.000 1.111 310 M CB -0.737 31.631 32.600 -0.386 0.000 1.401 310 M HN 0.513 nan 8.290 nan 0.000 0.448 311 E N -0.328 119.836 120.200 -0.061 0.000 2.107 311 E HA -0.124 4.225 4.350 -0.001 0.000 0.191 311 E C 1.991 178.523 176.600 -0.112 0.000 0.982 311 E CA 1.472 57.825 56.400 -0.080 0.000 0.809 311 E CB -0.238 29.431 29.700 -0.052 0.000 0.756 311 E HN 0.542 nan 8.360 nan 0.000 0.459 312 I N 0.846 121.349 120.570 -0.111 0.000 2.333 312 I HA -0.202 3.967 4.170 -0.001 0.000 0.246 312 I C 2.530 178.547 176.117 -0.167 0.000 1.106 312 I CA 0.879 62.082 61.300 -0.162 0.000 1.411 312 I CB -0.153 37.744 38.000 -0.172 0.000 1.082 312 I HN 0.096 nan 8.210 nan 0.000 0.420 313 M N -0.057 119.463 119.600 -0.133 0.000 2.132 313 M HA -0.159 4.320 4.480 -0.001 0.000 0.263 313 M C 2.482 178.681 176.300 -0.168 0.000 1.065 313 M CA 1.563 56.779 55.300 -0.140 0.000 1.122 313 M CB -0.450 32.086 32.600 -0.108 0.000 1.365 313 M HN 0.131 nan 8.290 nan 0.000 0.411 314 S N 1.107 116.706 115.700 -0.169 0.000 2.383 314 S HA -0.109 4.360 4.470 -0.001 0.000 0.227 314 S C 1.767 176.252 174.600 -0.192 0.000 1.026 314 S CA 1.069 59.160 58.200 -0.181 0.000 0.981 314 S CB -0.382 62.722 63.200 -0.159 0.000 0.818 314 S HN 0.364 nan 8.310 nan 0.000 0.472 315 L N 2.266 123.379 121.223 -0.184 0.000 2.017 315 L HA 0.003 4.342 4.340 -0.001 0.000 0.208 315 L C 2.126 178.875 176.870 -0.201 0.000 1.073 315 L CA 1.727 56.452 54.840 -0.192 0.000 0.745 315 L CB -0.549 41.393 42.059 -0.194 0.000 0.894 315 L HN 0.078 nan 8.230 nan 0.000 0.432 316 R N -0.370 120.009 120.500 -0.202 0.000 2.127 316 R HA -0.104 4.235 4.340 -0.001 0.000 0.238 316 R C 2.178 178.329 176.300 -0.249 0.000 1.134 316 R CA 1.219 57.200 56.100 -0.198 0.000 0.975 316 R CB -0.553 29.644 30.300 -0.171 0.000 0.865 316 R HN 0.588 nan 8.270 nan 0.000 0.447 317 A N 0.948 123.617 122.820 -0.251 0.000 1.898 317 A HA 0.053 4.372 4.320 -0.001 0.000 0.214 317 A C 2.341 179.737 177.584 -0.313 0.000 1.183 317 A CA 1.125 52.985 52.037 -0.295 0.000 0.622 317 A CB -0.448 18.387 19.000 -0.275 0.000 0.824 317 A HN 0.339 nan 8.150 nan 0.000 0.444 318 A N 0.238 122.895 122.820 -0.271 0.000 1.908 318 A HA -0.078 4.241 4.320 -0.001 0.000 0.218 318 A C 2.223 179.707 177.584 -0.166 0.000 1.181 318 A CA 2.242 54.136 52.037 -0.239 0.000 0.627 318 A CB -1.265 17.603 19.000 -0.220 0.000 0.818 318 A HN 1.156 nan 8.150 nan 0.000 0.445 319 V N -3.295 116.512 119.914 -0.178 0.000 2.970 319 V HA 0.033 4.152 4.120 -0.001 0.000 0.260 319 V C 1.447 177.421 176.094 -0.200 0.000 1.100 319 V CA 1.437 63.667 62.300 -0.117 0.000 1.122 319 V CB -0.778 30.990 31.823 -0.093 0.000 0.721 319 V HN 0.461 nan 8.190 nan 0.000 0.483 320 R N -0.211 120.024 120.500 -0.440 0.000 2.893 320 R HA 0.279 4.618 4.340 -0.001 0.000 0.317 320 R C -0.434 175.522 176.300 -0.574 0.000 1.239 320 R CA -0.434 55.069 56.100 -0.995 0.000 1.128 320 R CB 0.073 29.503 30.300 -1.450 0.000 1.377 320 R HN 0.630 nan 8.270 nan 0.000 0.583 321 Y N 1.128 121.280 120.300 -0.247 0.000 2.319 321 Y HA 0.120 4.670 4.550 -0.000 0.000 0.328 321 Y C -0.442 175.568 175.900 0.184 0.000 1.133 321 Y CA -1.174 56.887 58.100 -0.065 0.000 1.265 321 Y CB 0.899 39.317 38.460 -0.070 0.000 1.218 321 Y HN 0.023 nan 8.280 nan 0.000 0.508 322 D N 7.781 127.895 120.400 -0.476 0.000 2.441 322 D HA 0.377 5.016 4.640 -0.001 0.000 0.231 322 D C -2.261 173.679 176.300 -0.600 0.000 1.073 322 D CA -2.429 51.419 54.000 -0.253 0.000 0.850 322 D CB 1.869 42.716 40.800 0.078 0.000 1.062 322 D HN 0.299 nan 8.370 nan 0.000 0.524 323 P HA -0.134 nan 4.420 nan 0.000 0.219 323 P C 0.891 178.169 177.300 -0.037 0.000 1.146 323 P CA 0.663 63.672 63.100 -0.152 0.000 0.808 323 P CB 0.402 32.149 31.700 0.079 0.000 0.779 324 E N 0.483 120.666 120.200 -0.028 0.000 1.998 324 E HA -0.160 4.189 4.350 -0.001 0.000 0.196 324 E C 1.974 178.588 176.600 0.023 0.000 1.003 324 E CA 2.276 58.683 56.400 0.012 0.000 0.829 324 E CB -0.940 28.772 29.700 0.021 0.000 0.777 324 E HN 0.180 nan 8.360 nan 0.000 0.460 325 S N -0.406 115.325 115.700 0.051 0.000 2.527 325 S HA 0.012 4.481 4.470 -0.001 0.000 0.222 325 S C 0.176 174.848 174.600 0.119 0.000 0.985 325 S CA 0.678 58.932 58.200 0.089 0.000 0.921 325 S CB -0.300 63.041 63.200 0.235 0.000 0.772 325 S HN 0.399 nan 8.310 nan 0.000 0.529 326 E N 1.377 121.616 120.200 0.065 0.000 2.340 326 E HA -0.148 4.201 4.350 -0.001 0.000 0.240 326 E C -0.217 176.608 176.600 0.374 0.000 1.154 326 E CA 0.715 57.216 56.400 0.167 0.000 0.717 326 E CB -2.220 27.612 29.700 0.219 0.000 1.250 326 E HN 0.864 nan 8.360 nan 0.000 0.386 327 T N -2.516 112.216 114.554 0.297 0.000 2.916 327 T HA 0.764 5.113 4.350 -0.001 0.000 0.292 327 T C -0.097 174.782 174.700 0.298 0.000 1.064 327 T CA -1.031 61.337 62.100 0.447 0.000 1.011 327 T CB 1.889 70.979 68.868 0.371 0.000 1.152 327 T HN 0.113 nan 8.240 nan 0.000 0.510 328 L N 1.325 122.673 121.223 0.207 0.000 2.329 328 L HA 0.514 4.853 4.340 -0.001 0.000 0.279 328 L C 0.037 176.871 176.870 -0.061 0.000 1.014 328 L CA -0.880 53.908 54.840 -0.086 0.000 0.814 328 L CB 2.193 44.011 42.059 -0.401 0.000 1.257 328 L HN 0.798 nan 8.230 nan 0.000 0.424 329 T N 4.591 119.045 114.554 -0.167 0.000 2.738 329 T HA 0.465 4.815 4.350 -0.001 0.000 0.298 329 T C 0.009 174.600 174.700 -0.181 0.000 0.962 329 T CA -0.334 61.685 62.100 -0.135 0.000 0.972 329 T CB 0.222 69.053 68.868 -0.062 0.000 0.928 329 T HN 0.248 nan 8.240 nan 0.000 0.474 330 L N 3.766 124.930 121.223 -0.099 0.000 2.334 330 L HA 0.399 4.738 4.340 -0.001 0.000 0.277 330 L C 1.259 178.082 176.870 -0.078 0.000 1.075 330 L CA -0.718 54.065 54.840 -0.095 0.000 0.804 330 L CB 0.409 42.448 42.059 -0.032 0.000 1.174 330 L HN 0.686 nan 8.230 nan 0.000 0.438 331 N N 1.873 120.516 118.700 -0.095 0.000 2.678 331 N HA -0.226 4.513 4.740 -0.001 0.000 0.250 331 N C 0.815 176.282 175.510 -0.073 0.000 1.136 331 N CA 1.232 54.235 53.050 -0.078 0.000 0.757 331 N CB -0.665 37.791 38.487 -0.052 0.000 1.135 331 N HN 1.102 nan 8.380 nan 0.000 0.565 332 G N -0.969 107.774 108.800 -0.095 0.000 2.168 332 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.257 332 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.257 332 G C 0.389 175.285 174.900 -0.007 0.000 0.997 332 G CA 1.337 46.403 45.100 -0.058 0.000 0.708 332 G HN 0.860 nan 8.290 nan 0.000 0.520 333 E N -2.072 118.112 120.200 -0.025 0.000 2.629 333 E HA 0.333 4.682 4.350 -0.001 0.000 0.203 333 E C 0.661 177.233 176.600 -0.047 0.000 0.939 333 E CA -0.073 56.312 56.400 -0.025 0.000 1.439 333 E CB 0.121 29.810 29.700 -0.018 0.000 1.490 333 E HN 0.444 nan 8.360 nan 0.000 0.804 334 M N 2.197 121.773 119.600 -0.040 0.000 2.043 334 M HA 0.690 5.169 4.480 -0.001 0.000 0.322 334 M C -1.286 174.990 176.300 -0.040 0.000 0.962 334 M CA -0.797 54.485 55.300 -0.031 0.000 0.927 334 M CB 1.274 33.891 32.600 0.029 0.000 1.466 334 M HN 0.186 nan 8.290 nan 0.000 0.412 335 A N 5.275 128.015 122.820 -0.132 0.000 2.269 335 A HA 0.613 4.933 4.320 -0.001 0.000 0.302 335 A C -0.468 177.166 177.584 0.084 0.000 1.266 335 A CA -0.567 51.401 52.037 -0.116 0.000 0.894 335 A CB 0.170 18.851 19.000 -0.531 0.000 1.147 335 A HN 0.790 nan 8.150 nan 0.000 0.537 336 V N 1.018 121.050 119.914 0.196 0.000 2.960 336 V HA 0.901 5.020 4.120 -0.001 0.000 0.315 336 V C 0.252 176.582 176.094 0.393 0.000 1.087 336 V CA -0.109 62.368 62.300 0.294 0.000 0.982 336 V CB 1.247 33.297 31.823 0.379 0.000 1.039 336 V HN 1.027 nan 8.190 nan 0.000 0.437 337 T N 0.007 114.740 114.554 0.298 0.000 2.849 337 T HA 0.404 4.753 4.350 -0.001 0.000 0.276 337 T C 0.990 175.666 174.700 -0.039 0.000 0.971 337 T CA 0.098 62.309 62.100 0.184 0.000 0.949 337 T CB 1.307 70.219 68.868 0.074 0.000 1.093 337 T HN 0.894 nan 8.240 nan 0.000 0.545 338 R N -0.073 120.043 120.500 -0.640 0.000 2.066 338 R HA -0.024 4.316 4.340 -0.001 0.000 0.232 338 R C 2.533 178.654 176.300 -0.298 0.000 1.131 338 R CA 1.685 57.163 56.100 -1.037 0.000 0.955 338 R CB -1.188 28.483 30.300 -1.049 0.000 0.851 338 R HN 0.863 nan 8.270 nan 0.000 0.432 339 G N 0.092 108.796 108.800 -0.160 0.000 2.422 339 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.218 339 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.218 339 G C 1.218 176.147 174.900 0.048 0.000 1.140 339 G CA 0.322 45.397 45.100 -0.041 0.000 0.775 339 G HN 0.398 nan 8.290 nan 0.000 0.545 340 Q N -0.768 119.090 119.800 0.096 0.000 2.046 340 Q HA -0.011 4.328 4.340 -0.001 0.000 0.200 340 Q C 2.454 178.677 176.000 0.371 0.000 0.975 340 Q CA 1.057 56.983 55.803 0.205 0.000 0.836 340 Q CB -0.252 28.618 28.738 0.220 0.000 0.896 340 Q HN 0.413 nan 8.270 nan 0.000 0.428 341 L N 1.108 122.521 121.223 0.316 0.000 2.217 341 L HA -0.130 4.209 4.340 -0.001 0.000 0.211 341 L C 2.129 179.051 176.870 0.085 0.000 1.107 341 L CA 1.699 56.612 54.840 0.123 0.000 0.783 341 L CB -0.272 41.841 42.059 0.090 0.000 0.919 341 L HN 0.026 nan 8.230 nan 0.000 0.442 342 K N -0.806 119.656 120.400 0.103 0.000 2.031 342 K HA -0.125 4.194 4.320 -0.001 0.000 0.205 342 K C 1.768 178.432 176.600 0.106 0.000 1.049 342 K CA 1.515 57.849 56.287 0.077 0.000 0.939 342 K CB -0.026 32.493 32.500 0.032 0.000 0.717 342 K HN 0.342 nan 8.250 nan 0.000 0.438 343 N N 0.171 118.946 118.700 0.125 0.000 2.270 343 N HA -0.065 4.674 4.740 -0.001 0.000 0.181 343 N C 1.692 177.317 175.510 0.192 0.000 1.016 343 N CA 1.235 54.361 53.050 0.127 0.000 0.870 343 N CB -0.354 38.193 38.487 0.101 0.000 0.979 343 N HN 0.365 nan 8.380 nan 0.000 0.431 344 G N -0.627 108.366 108.800 0.321 0.000 2.708 344 G HA2 0.202 4.161 3.960 -0.001 0.000 0.210 344 G HA3 0.202 4.161 3.960 -0.001 0.000 0.210 344 G C 0.995 176.187 174.900 0.487 0.000 1.141 344 G CA 0.993 46.403 45.100 0.517 0.000 0.788 344 G HN 0.520 nan 8.290 nan 0.000 0.531 345 G N -0.602 108.369 108.800 0.285 0.000 3.345 345 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.199 345 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.199 345 G C 1.190 176.192 174.900 0.170 0.000 1.057 345 G CA 0.108 45.363 45.100 0.258 0.000 0.865 345 G HN 0.236 nan 8.290 nan 0.000 0.449 346 L N 1.648 122.939 121.223 0.113 0.000 2.313 346 L HA 0.343 4.682 4.340 -0.001 0.000 0.214 346 L C 2.296 179.215 176.870 0.081 0.000 1.119 346 L CA 1.041 55.934 54.840 0.089 0.000 0.809 346 L CB -0.731 41.354 42.059 0.043 0.000 0.933 346 L HN 0.822 nan 8.230 nan 0.000 0.449 347 G N 0.921 109.770 108.800 0.083 0.000 2.611 347 G HA2 -0.417 3.542 3.960 -0.001 0.000 0.301 347 G HA3 -0.417 3.542 3.960 -0.001 0.000 0.301 347 G C 0.918 175.847 174.900 0.048 0.000 1.233 347 G CA 1.161 46.301 45.100 0.067 0.000 0.993 347 G HN 0.208 nan 8.290 nan 0.000 0.553 348 V N -0.987 118.948 119.914 0.035 0.000 2.688 348 V HA -0.100 4.019 4.120 -0.001 0.000 0.256 348 V C 2.892 179.005 176.094 0.033 0.000 1.084 348 V CA 2.642 64.957 62.300 0.025 0.000 1.103 348 V CB -1.135 30.695 31.823 0.012 0.000 0.688 348 V HN 1.032 nan 8.190 nan 0.000 0.480 349 V N 0.609 120.548 119.914 0.041 0.000 2.490 349 V HA -0.234 3.886 4.120 -0.001 0.000 0.250 349 V C 2.878 179.005 176.094 0.055 0.000 1.061 349 V CA 2.267 64.593 62.300 0.042 0.000 1.064 349 V CB -0.889 30.971 31.823 0.061 0.000 0.670 349 V HN 0.702 nan 8.190 nan 0.000 0.461 350 S N -0.056 115.690 115.700 0.078 0.000 2.356 350 S HA -0.259 4.210 4.470 -0.001 0.000 0.223 350 S C 1.834 176.573 174.600 0.232 0.000 1.032 350 S CA 1.906 60.199 58.200 0.155 0.000 1.005 350 S CB -0.447 62.830 63.200 0.129 0.000 0.867 350 S HN 0.647 nan 8.310 nan 0.000 0.449 351 D N 1.206 121.673 120.400 0.112 0.000 2.144 351 D HA -0.039 4.600 4.640 -0.001 0.000 0.199 351 D C 2.231 178.580 176.300 0.082 0.000 0.984 351 D CA 1.237 55.287 54.000 0.084 0.000 0.834 351 D CB -0.507 40.306 40.800 0.022 0.000 0.955 351 D HN 0.525 nan 8.370 nan 0.000 0.465 352 A N 1.041 123.889 122.820 0.046 0.000 1.877 352 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 352 A C 2.372 179.944 177.584 -0.021 0.000 1.186 352 A CA 1.012 53.051 52.037 0.003 0.000 0.620 352 A CB -0.735 18.260 19.000 -0.009 0.000 0.822 352 A HN 0.191 nan 8.150 nan 0.000 0.443 353 I N -2.084 118.476 120.570 -0.017 0.000 2.315 353 I HA -0.214 3.955 4.170 -0.001 0.000 0.248 353 I C 2.238 178.241 176.117 -0.190 0.000 1.117 353 I CA 1.189 62.419 61.300 -0.117 0.000 1.404 353 I CB -0.370 37.535 38.000 -0.157 0.000 1.071 353 I HN 0.273 nan 8.210 nan 0.000 0.419 354 F N 1.223 121.084 119.950 -0.148 0.000 2.146 354 F HA -0.193 4.332 4.527 -0.002 0.000 0.298 354 F C 2.252 177.854 175.800 -0.330 0.000 1.096 354 F CA 1.443 59.296 58.000 -0.245 0.000 1.275 354 F CB -0.443 38.467 39.000 -0.149 0.000 1.008 354 F HN 0.063 nan 8.300 nan 0.000 0.480 355 D N 0.036 120.421 120.400 -0.023 0.000 2.123 355 D HA -0.170 4.470 4.640 -0.001 0.000 0.196 355 D C 2.245 178.468 176.300 -0.127 0.000 0.992 355 D CA 0.964 54.920 54.000 -0.072 0.000 0.833 355 D CB -0.595 40.185 40.800 -0.033 0.000 0.954 355 D HN 0.165 nan 8.370 nan 0.000 0.455 356 L N 0.724 121.861 121.223 -0.144 0.000 2.046 356 L HA 0.013 4.352 4.340 -0.001 0.000 0.208 356 L C 2.202 178.954 176.870 -0.197 0.000 1.077 356 L CA 2.015 56.755 54.840 -0.167 0.000 0.747 356 L CB -0.884 41.072 42.059 -0.172 0.000 0.896 356 L HN 0.059 nan 8.230 nan 0.000 0.432 357 G N -0.894 107.743 108.800 -0.272 0.000 2.432 357 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.219 357 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.219 357 G C 1.529 176.284 174.900 -0.241 0.000 1.135 357 G CA 1.038 45.975 45.100 -0.271 0.000 0.767 357 G HN 0.413 nan 8.290 nan 0.000 0.550 358 M N 1.423 120.795 119.600 -0.381 0.000 2.132 358 M HA -0.060 4.419 4.480 -0.001 0.000 0.263 358 M C 2.870 179.186 176.300 0.026 0.000 1.065 358 M CA 1.703 56.902 55.300 -0.168 0.000 1.122 358 M CB -0.126 32.379 32.600 -0.158 0.000 1.365 358 M HN 0.385 nan 8.290 nan 0.000 0.411 359 S N -0.053 115.646 115.700 -0.002 0.000 2.527 359 S HA 0.070 4.539 4.470 -0.001 0.000 0.222 359 S C 1.634 176.328 174.600 0.157 0.000 0.985 359 S CA 0.321 58.574 58.200 0.088 0.000 0.921 359 S CB -0.480 62.751 63.200 0.052 0.000 0.772 359 S HN 0.452 nan 8.310 nan 0.000 0.529 360 L N 1.108 122.358 121.223 0.044 0.000 2.341 360 L HA 0.094 4.433 4.340 -0.001 0.000 0.214 360 L C 2.564 179.593 176.870 0.266 0.000 1.115 360 L CA 0.447 55.316 54.840 0.049 0.000 0.820 360 L CB -0.521 41.486 42.059 -0.086 0.000 0.944 360 L HN 0.308 nan 8.230 nan 0.000 0.452 361 S N 0.159 116.007 115.700 0.246 0.000 2.387 361 S HA -0.211 4.258 4.470 -0.001 0.000 0.230 361 S C 2.128 176.889 174.600 0.268 0.000 1.035 361 S CA 1.890 60.245 58.200 0.259 0.000 1.014 361 S CB -0.210 63.142 63.200 0.252 0.000 0.836 361 S HN 0.645 nan 8.310 nan 0.000 0.466 362 S N 0.302 116.177 115.700 0.292 0.000 2.496 362 S HA 0.111 4.580 4.470 -0.001 0.000 0.224 362 S C 1.409 176.141 174.600 0.220 0.000 0.996 362 S CA 0.247 58.574 58.200 0.213 0.000 0.927 362 S CB -0.566 62.716 63.200 0.136 0.000 0.774 362 S HN 0.384 nan 8.310 nan 0.000 0.524 363 F N 2.387 122.448 119.950 0.185 0.000 2.365 363 F HA 0.185 4.709 4.527 -0.004 0.000 0.300 363 F C 1.256 177.202 175.800 0.243 0.000 1.090 363 F CA 0.245 58.410 58.000 0.275 0.000 1.408 363 F CB -1.150 37.993 39.000 0.238 0.000 1.060 363 F HN 0.238 nan 8.300 nan 0.000 0.534 364 N N 1.049 119.975 118.700 0.378 0.000 2.667 364 N HA -0.229 4.510 4.740 -0.001 0.000 0.263 364 N C -0.906 174.836 175.510 0.386 0.000 1.038 364 N CA 0.124 53.365 53.050 0.320 0.000 0.749 364 N CB -1.175 37.471 38.487 0.264 0.000 0.892 364 N HN 0.231 nan 8.380 nan 0.000 0.546 365 L N 0.932 122.379 121.223 0.375 0.000 2.319 365 L HA 0.264 4.603 4.340 -0.001 0.000 0.280 365 L C 0.958 178.017 176.870 0.316 0.000 1.099 365 L CA -0.761 54.309 54.840 0.383 0.000 0.828 365 L CB 0.495 42.737 42.059 0.305 0.000 1.150 365 L HN 0.410 nan 8.230 nan 0.000 0.442 366 D N 0.918 121.529 120.400 0.352 0.000 2.466 366 D HA 0.044 4.683 4.640 -0.001 0.000 0.262 366 D C 0.449 176.884 176.300 0.224 0.000 1.177 366 D CA -0.657 53.517 54.000 0.290 0.000 1.035 366 D CB 0.685 41.684 40.800 0.332 0.000 1.105 366 D HN 0.357 nan 8.370 nan 0.000 0.551 367 D N -0.585 119.939 120.400 0.206 0.000 2.221 367 D HA -0.122 4.517 4.640 -0.001 0.000 0.204 367 D C 1.552 177.919 176.300 0.111 0.000 0.982 367 D CA 1.351 55.475 54.000 0.207 0.000 0.857 367 D CB -0.197 40.729 40.800 0.210 0.000 0.934 367 D HN 0.458 nan 8.370 nan 0.000 0.475 368 T N 1.022 115.614 114.554 0.064 0.000 2.770 368 T HA -0.079 4.271 4.350 -0.001 0.000 0.258 368 T C 1.873 176.452 174.700 -0.201 0.000 1.039 368 T CA 0.824 62.848 62.100 -0.126 0.000 1.143 368 T CB -0.097 68.553 68.868 -0.363 0.000 0.866 368 T HN 0.227 nan 8.240 nan 0.000 0.428 369 E N 0.602 120.821 120.200 0.031 0.000 2.085 369 E HA -0.100 4.250 4.350 -0.001 0.000 0.194 369 E C 2.280 178.839 176.600 -0.068 0.000 0.994 369 E CA 0.920 57.405 56.400 0.142 0.000 0.801 369 E CB -0.233 29.831 29.700 0.606 0.000 0.743 369 E HN 0.198 nan 8.360 nan 0.000 0.453 370 V N 1.094 120.966 119.914 -0.071 0.000 2.358 370 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 370 V C 2.255 178.050 176.094 -0.498 0.000 1.047 370 V CA 1.710 63.872 62.300 -0.230 0.000 1.035 370 V CB -0.556 31.138 31.823 -0.215 0.000 0.658 370 V HN 0.331 nan 8.190 nan 0.000 0.452 371 A N -0.327 122.181 122.820 -0.521 0.000 1.933 371 A HA -0.132 4.187 4.320 -0.001 0.000 0.218 371 A C 2.185 179.535 177.584 -0.391 0.000 1.175 371 A CA 1.620 53.355 52.037 -0.503 0.000 0.628 371 A CB -0.467 18.429 19.000 -0.174 0.000 0.814 371 A HN 0.506 nan 8.150 nan 0.000 0.444 372 L N -0.823 120.085 121.223 -0.525 0.000 2.156 372 L HA -0.098 4.241 4.340 -0.001 0.000 0.208 372 L C 2.475 179.023 176.870 -0.537 0.000 1.095 372 L CA 0.619 55.055 54.840 -0.673 0.000 0.770 372 L CB -0.428 40.872 42.059 -1.264 0.000 0.914 372 L HN 0.363 nan 8.230 nan 0.000 0.439 373 L N -0.637 120.330 121.223 -0.426 0.000 2.083 373 L HA -0.249 4.090 4.340 -0.001 0.000 0.209 373 L C 2.698 179.467 176.870 -0.168 0.000 1.083 373 L CA 1.361 56.145 54.840 -0.093 0.000 0.752 373 L CB -0.366 41.673 42.059 -0.033 0.000 0.899 373 L HN 0.355 nan 8.230 nan 0.000 0.433 374 Q N -0.598 119.031 119.800 -0.286 0.000 2.084 374 Q HA -0.188 4.152 4.340 -0.001 0.000 0.202 374 Q C 2.427 178.345 176.000 -0.137 0.000 0.978 374 Q CA 1.540 57.184 55.803 -0.265 0.000 0.844 374 Q CB -0.259 28.144 28.738 -0.557 0.000 0.898 374 Q HN 0.563 nan 8.270 nan 0.000 0.426 375 A N 0.399 123.075 122.820 -0.239 0.000 1.902 375 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 375 A C 2.338 179.718 177.584 -0.341 0.000 1.181 375 A CA 1.352 53.066 52.037 -0.538 0.000 0.623 375 A CB -0.709 17.421 19.000 -1.451 0.000 0.818 375 A HN 0.212 nan 8.150 nan 0.000 0.443 376 V N 0.127 119.937 119.914 -0.173 0.000 2.295 376 V HA -0.260 3.860 4.120 -0.001 0.000 0.246 376 V C 2.572 178.681 176.094 0.025 0.000 1.049 376 V CA 1.990 64.308 62.300 0.031 0.000 1.024 376 V CB -0.769 31.128 31.823 0.124 0.000 0.648 376 V HN 0.573 nan 8.190 nan 0.000 0.447 377 L N -0.863 120.348 121.223 -0.020 0.000 2.046 377 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 377 L C 2.451 179.329 176.870 0.014 0.000 1.077 377 L CA 1.315 56.148 54.840 -0.012 0.000 0.747 377 L CB -0.623 41.407 42.059 -0.049 0.000 0.896 377 L HN 0.337 nan 8.230 nan 0.000 0.432 378 L N -0.423 120.802 121.223 0.004 0.000 1.994 378 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 378 L C 1.745 178.688 176.870 0.121 0.000 1.071 378 L CA 1.698 56.563 54.840 0.040 0.000 0.745 378 L CB -0.270 41.778 42.059 -0.018 0.000 0.892 378 L HN 0.169 nan 8.230 nan 0.000 0.431 379 M N 0.782 120.467 119.600 0.141 0.000 3.663 379 M HA 0.152 4.632 4.480 -0.001 0.000 0.198 379 M C 0.100 176.498 176.300 0.164 0.000 1.365 379 M CA 0.299 55.732 55.300 0.221 0.000 1.595 379 M CB -1.435 31.372 32.600 0.345 0.000 1.120 379 M HN 0.120 nan 8.290 nan 0.000 0.522 380 S N 0.650 116.422 115.700 0.121 0.000 2.404 380 S HA 0.193 4.662 4.470 -0.001 0.000 0.309 380 S C 1.248 175.894 174.600 0.077 0.000 1.076 380 S CA -0.537 57.715 58.200 0.087 0.000 1.095 380 S CB 0.755 63.992 63.200 0.063 0.000 0.972 380 S HN 0.634 nan 8.310 nan 0.000 0.484 381 S N 1.436 117.175 115.700 0.066 0.000 2.607 381 S HA -0.086 4.383 4.470 -0.001 0.000 0.224 381 S C 1.086 175.706 174.600 0.032 0.000 0.969 381 S CA 0.220 58.447 58.200 0.046 0.000 0.927 381 S CB -0.214 63.005 63.200 0.031 0.000 0.772 381 S HN 0.798 nan 8.310 nan 0.000 0.533 382 D N 0.929 121.349 120.400 0.033 0.000 2.349 382 D HA -0.044 4.595 4.640 -0.001 0.000 0.224 382 D C 0.374 176.689 176.300 0.025 0.000 1.029 382 D CA -0.103 53.912 54.000 0.024 0.000 0.879 382 D CB -0.227 40.585 40.800 0.021 0.000 0.906 382 D HN 0.199 nan 8.370 nan 0.000 0.528 383 R N 1.689 122.209 120.500 0.033 0.000 2.623 383 R HA 0.239 4.578 4.340 -0.001 0.000 0.271 383 R C -2.265 174.051 176.300 0.026 0.000 1.043 383 R CA -1.478 54.643 56.100 0.034 0.000 1.083 383 R CB -0.791 29.536 30.300 0.045 0.000 0.974 383 R HN 0.085 nan 8.270 nan 0.000 0.436 384 P HA 0.092 nan 4.420 nan 0.000 0.271 384 P C 0.663 177.973 177.300 0.015 0.000 1.216 384 P CA 0.547 63.657 63.100 0.018 0.000 0.771 384 P CB 0.681 32.392 31.700 0.018 0.000 0.864 385 G N 1.813 110.619 108.800 0.010 0.000 2.179 385 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.260 385 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.260 385 G C 0.107 175.009 174.900 0.004 0.000 0.977 385 G CA -0.358 44.746 45.100 0.006 0.000 0.641 385 G HN 0.456 nan 8.290 nan 0.000 0.533 386 L N 0.256 121.483 121.223 0.007 0.000 2.485 386 L HA 0.394 4.733 4.340 -0.001 0.000 0.275 386 L C 1.885 178.751 176.870 -0.006 0.000 1.207 386 L CA 0.442 55.284 54.840 0.003 0.000 0.855 386 L CB 0.875 42.940 42.059 0.011 0.000 1.114 386 L HN 0.279 nan 8.230 nan 0.000 0.485 387 A N 1.851 124.663 122.820 -0.013 0.000 1.901 387 A HA 0.014 4.334 4.320 -0.001 0.000 0.210 387 A C 1.103 178.673 177.584 -0.024 0.000 1.208 387 A CA 0.293 52.320 52.037 -0.018 0.000 0.644 387 A CB -0.155 18.832 19.000 -0.021 0.000 0.863 387 A HN 0.758 nan 8.150 nan 0.000 0.454 388 C N 1.408 120.691 119.300 -0.029 0.000 2.865 388 C HA 0.384 4.843 4.460 -0.001 0.000 0.545 388 C C 1.877 176.839 174.990 -0.045 0.000 1.154 388 C CA -0.691 58.301 59.018 -0.043 0.000 1.375 388 C CB -1.680 26.029 27.740 -0.051 0.000 1.627 388 C HN 0.386 nan 8.230 nan 0.000 0.623 389 V N 1.191 121.085 119.914 -0.033 0.000 2.332 389 V HA -0.234 3.885 4.120 -0.001 0.000 0.248 389 V C 2.605 178.672 176.094 -0.046 0.000 1.055 389 V CA 2.203 64.488 62.300 -0.025 0.000 1.038 389 V CB -0.458 31.356 31.823 -0.015 0.000 0.651 389 V HN 0.795 nan 8.190 nan 0.000 0.450 390 E N 0.487 120.650 120.200 -0.062 0.000 2.028 390 E HA -0.285 4.064 4.350 -0.001 0.000 0.191 390 E C 2.441 178.950 176.600 -0.151 0.000 0.988 390 E CA 1.549 57.900 56.400 -0.083 0.000 0.799 390 E CB -0.117 29.539 29.700 -0.073 0.000 0.755 390 E HN 0.466 nan 8.360 nan 0.000 0.447 391 R N 0.350 120.728 120.500 -0.202 0.000 2.127 391 R HA -0.125 4.214 4.340 -0.001 0.000 0.238 391 R C 2.289 178.242 176.300 -0.579 0.000 1.134 391 R CA 1.450 57.306 56.100 -0.407 0.000 0.975 391 R CB -0.206 29.898 30.300 -0.328 0.000 0.865 391 R HN 0.278 nan 8.270 nan 0.000 0.447 392 I N -0.148 120.282 120.570 -0.234 0.000 2.333 392 I HA -0.165 4.004 4.170 -0.001 0.000 0.246 392 I C 2.322 178.446 176.117 0.012 0.000 1.106 392 I CA 1.213 62.490 61.300 -0.037 0.000 1.411 392 I CB -0.249 37.786 38.000 0.057 0.000 1.082 392 I HN 0.310 nan 8.210 nan 0.000 0.420 393 E N 1.254 121.438 120.200 -0.027 0.000 2.153 393 E HA -0.271 4.078 4.350 -0.001 0.000 0.194 393 E C 2.195 178.796 176.600 0.003 0.000 0.988 393 E CA 1.123 57.531 56.400 0.012 0.000 0.811 393 E CB 0.111 29.808 29.700 -0.005 0.000 0.746 393 E HN 0.262 nan 8.360 nan 0.000 0.466 394 K N -0.488 119.856 120.400 -0.092 0.000 2.025 394 K HA -0.163 4.156 4.320 -0.001 0.000 0.207 394 K C 1.811 178.416 176.600 0.008 0.000 1.049 394 K CA 1.240 57.472 56.287 -0.092 0.000 0.933 394 K CB -0.116 32.260 32.500 -0.206 0.000 0.714 394 K HN 0.155 nan 8.250 nan 0.000 0.438 395 Y N 1.449 121.751 120.300 0.003 0.000 2.224 395 Y HA -0.194 4.355 4.550 -0.002 0.000 0.289 395 Y C 2.508 178.438 175.900 0.050 0.000 1.146 395 Y CA 1.191 59.267 58.100 -0.041 0.000 1.182 395 Y CB -0.870 37.632 38.460 0.070 0.000 0.983 395 Y HN 0.292 nan 8.280 nan 0.000 0.524 396 Q N 0.175 120.180 119.800 0.342 0.000 2.124 396 Q HA -0.185 4.154 4.340 -0.001 0.000 0.202 396 Q C 1.376 177.532 176.000 0.261 0.000 0.977 396 Q CA 1.658 57.681 55.803 0.366 0.000 0.850 396 Q CB 0.002 28.889 28.738 0.248 0.000 0.901 396 Q HN 0.405 nan 8.270 nan 0.000 0.429 397 D N -0.352 120.137 120.400 0.148 0.000 2.144 397 D HA -0.092 4.548 4.640 -0.001 0.000 0.200 397 D C 1.997 178.333 176.300 0.059 0.000 0.978 397 D CA 1.196 55.256 54.000 0.100 0.000 0.833 397 D CB -0.099 40.732 40.800 0.052 0.000 0.961 397 D HN 0.156 nan 8.370 nan 0.000 0.470 398 S N 0.170 115.867 115.700 -0.006 0.000 2.382 398 S HA -0.118 4.351 4.470 -0.001 0.000 0.228 398 S C 1.900 176.427 174.600 -0.123 0.000 1.027 398 S CA 0.751 58.879 58.200 -0.120 0.000 0.991 398 S CB -0.396 62.662 63.200 -0.237 0.000 0.823 398 S HN 0.269 nan 8.310 nan 0.000 0.469 399 F N 1.291 121.285 119.950 0.073 0.000 2.128 399 F HA 0.039 4.565 4.527 -0.002 0.000 0.295 399 F C 2.137 178.020 175.800 0.139 0.000 1.100 399 F CA 0.601 58.644 58.000 0.071 0.000 1.260 399 F CB -0.441 38.608 39.000 0.082 0.000 1.009 399 F HN 0.080 nan 8.300 nan 0.000 0.476 400 L N -0.475 120.980 121.223 0.388 0.000 2.043 400 L HA -0.264 4.075 4.340 -0.001 0.000 0.212 400 L C 2.394 179.353 176.870 0.148 0.000 1.075 400 L CA 0.839 55.924 54.840 0.408 0.000 0.752 400 L CB -0.596 41.676 42.059 0.355 0.000 0.891 400 L HN 0.186 nan 8.230 nan 0.000 0.432 401 L N -0.256 120.962 121.223 -0.009 0.000 2.017 401 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 401 L C 2.628 179.220 176.870 -0.463 0.000 1.073 401 L CA 2.055 56.717 54.840 -0.297 0.000 0.745 401 L CB -0.718 41.199 42.059 -0.237 0.000 0.894 401 L HN 0.171 nan 8.230 nan 0.000 0.432 402 A N -1.442 121.272 122.820 -0.177 0.000 1.969 402 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 402 A C 2.228 179.837 177.584 0.041 0.000 1.169 402 A CA 1.442 53.418 52.037 -0.101 0.000 0.635 402 A CB -0.929 18.054 19.000 -0.027 0.000 0.810 402 A HN 0.455 nan 8.150 nan 0.000 0.445 403 F N 0.801 120.706 119.950 -0.074 0.000 2.075 403 F HA -0.114 4.415 4.527 0.002 0.000 0.297 403 F C 2.217 177.888 175.800 -0.216 0.000 1.113 403 F CA 1.712 59.714 58.000 0.004 0.000 1.218 403 F CB -0.860 38.255 39.000 0.193 0.000 0.984 403 F HN 0.496 nan 8.300 nan 0.000 0.472 404 E N -0.907 118.942 120.200 -0.585 0.000 2.085 404 E HA -0.254 4.095 4.350 -0.001 0.000 0.194 404 E C 2.227 178.668 176.600 -0.265 0.000 0.994 404 E CA 1.673 57.484 56.400 -0.982 0.000 0.801 404 E CB -0.377 28.586 29.700 -1.229 0.000 0.743 404 E HN 0.622 nan 8.360 nan 0.000 0.453 405 H N -1.745 117.211 119.070 -0.190 0.000 2.387 405 H HA -0.164 4.391 4.556 -0.002 0.000 0.299 405 H C 1.927 177.236 175.328 -0.031 0.000 1.090 405 H CA 1.158 57.135 56.048 -0.118 0.000 1.332 405 H CB -0.083 29.588 29.762 -0.152 0.000 1.386 405 H HN 0.266 nan 8.280 nan 0.000 0.516 406 Y N 1.162 121.491 120.300 0.048 0.000 2.274 406 Y HA -0.195 4.353 4.550 -0.002 0.000 0.290 406 Y C 2.169 178.243 175.900 0.289 0.000 1.145 406 Y CA 0.712 58.887 58.100 0.125 0.000 1.203 406 Y CB -0.140 38.418 38.460 0.163 0.000 0.984 406 Y HN 0.135 nan 8.280 nan 0.000 0.533 407 I N 0.565 121.301 120.570 0.278 0.000 2.286 407 I HA -0.300 3.869 4.170 -0.001 0.000 0.248 407 I C 1.669 177.863 176.117 0.128 0.000 1.115 407 I CA 1.241 62.707 61.300 0.277 0.000 1.392 407 I CB -1.249 36.911 38.000 0.266 0.000 1.065 407 I HN 0.356 nan 8.210 nan 0.000 0.418 408 N N 0.265 119.009 118.700 0.074 0.000 2.188 408 N HA -0.228 4.511 4.740 -0.001 0.000 0.184 408 N C 1.916 177.435 175.510 0.016 0.000 1.018 408 N CA 1.012 54.085 53.050 0.038 0.000 0.858 408 N CB -0.681 37.823 38.487 0.029 0.000 0.989 408 N HN 0.423 nan 8.380 nan 0.000 0.426 409 Y N 2.240 122.477 120.300 -0.105 0.000 2.224 409 Y HA -0.044 4.504 4.550 -0.002 0.000 0.289 409 Y C 2.154 177.945 175.900 -0.182 0.000 1.146 409 Y CA 1.426 59.457 58.100 -0.114 0.000 1.182 409 Y CB -0.020 38.381 38.460 -0.100 0.000 0.983 409 Y HN -0.122 nan 8.280 nan 0.000 0.524 410 R N 1.002 121.233 120.500 -0.449 0.000 2.115 410 R HA -0.087 4.252 4.340 -0.001 0.000 0.230 410 R C 0.343 176.334 176.300 -0.516 0.000 1.111 410 R CA 1.163 56.907 56.100 -0.594 0.000 0.976 410 R CB -0.459 29.549 30.300 -0.488 0.000 0.870 410 R HN 0.365 nan 8.270 nan 0.000 0.445 411 K N 1.378 121.585 120.400 -0.321 0.000 3.653 411 K HA -0.151 4.168 4.320 -0.001 0.000 0.275 411 K C -0.674 175.771 176.600 -0.258 0.000 0.962 411 K CA 0.348 56.502 56.287 -0.221 0.000 0.773 411 K CB -1.253 31.134 32.500 -0.189 0.000 1.463 411 K HN 0.397 nan 8.250 nan 0.000 0.450 412 H N 0.509 119.428 119.070 -0.252 0.000 2.790 412 H HA -0.022 4.533 4.556 -0.001 0.000 0.358 412 H C 0.666 175.880 175.328 -0.191 0.000 1.103 412 H CA 0.477 56.322 56.048 -0.338 0.000 1.426 412 H CB 0.599 29.865 29.762 -0.826 0.000 1.424 412 H HN 0.257 nan 8.280 nan 0.000 0.599 413 H N 1.925 120.942 119.070 -0.087 0.000 2.638 413 H HA 0.337 4.893 4.556 0.001 0.000 0.232 413 H C -0.979 174.313 175.328 -0.060 0.000 1.756 413 H CA -0.211 55.795 56.048 -0.070 0.000 1.234 413 H CB -0.563 29.162 29.762 -0.062 0.000 1.616 413 H HN 0.194 nan 8.280 nan 0.000 0.510 414 V N 2.456 122.263 119.914 -0.179 0.000 2.752 414 V HA 0.294 4.413 4.120 -0.001 0.000 0.302 414 V C -0.304 175.734 176.094 -0.094 0.000 1.133 414 V CA -0.345 61.872 62.300 -0.137 0.000 0.919 414 V CB 1.779 33.565 31.823 -0.062 0.000 1.026 414 V HN 0.648 nan 8.190 nan 0.000 0.429 415 T N 3.330 117.788 114.554 -0.160 0.000 2.916 415 T HA 0.331 4.681 4.350 -0.001 0.000 0.303 415 T C 0.279 174.906 174.700 -0.122 0.000 1.025 415 T CA 0.484 62.440 62.100 -0.240 0.000 1.142 415 T CB 0.056 68.698 68.868 -0.378 0.000 0.947 415 T HN 1.212 nan 8.240 nan 0.000 0.544 416 H N 0.174 119.289 119.070 0.075 0.000 2.748 416 H HA -0.168 4.388 4.556 -0.000 0.000 0.322 416 H C 0.262 175.662 175.328 0.120 0.000 1.208 416 H CA 0.608 56.713 56.048 0.094 0.000 1.151 416 H CB -2.134 27.653 29.762 0.042 0.000 1.505 416 H HN 0.769 nan 8.280 nan 0.000 0.429 417 F N -0.588 119.426 119.950 0.107 0.000 2.113 417 F HA -0.116 4.409 4.527 -0.002 0.000 0.297 417 F C 2.379 178.276 175.800 0.163 0.000 1.103 417 F CA 1.964 59.995 58.000 0.052 0.000 1.248 417 F CB -0.233 38.776 39.000 0.015 0.000 0.999 417 F HN 0.515 nan 8.300 nan 0.000 0.475 418 W N 2.249 123.551 121.300 0.003 0.000 2.333 418 W HA -0.190 4.469 4.660 -0.001 0.000 0.316 418 W C -0.930 175.492 176.519 -0.161 0.000 1.215 418 W CA 1.418 58.680 57.345 -0.138 0.000 1.278 418 W CB -1.603 27.840 29.460 -0.029 0.000 1.154 418 W HN 0.007 nan 8.180 nan 0.000 0.486 419 P HA -0.158 nan 4.420 nan 0.000 0.218 419 P C 1.177 178.335 177.300 -0.236 0.000 1.149 419 P CA 2.320 65.273 63.100 -0.245 0.000 0.817 419 P CB -0.265 31.381 31.700 -0.091 0.000 0.785 420 K N -1.010 119.305 120.400 -0.143 0.000 2.167 420 K HA 0.015 4.334 4.320 -0.001 0.000 0.203 420 K C 2.020 178.553 176.600 -0.111 0.000 1.052 420 K CA 0.761 57.016 56.287 -0.053 0.000 0.956 420 K CB -0.510 32.022 32.500 0.053 0.000 0.735 420 K HN 0.163 nan 8.250 nan 0.000 0.451 421 L N 0.980 122.014 121.223 -0.315 0.000 2.027 421 L HA -0.156 4.183 4.340 -0.001 0.000 0.206 421 L C 2.168 178.745 176.870 -0.488 0.000 1.074 421 L CA 1.059 55.630 54.840 -0.449 0.000 0.745 421 L CB -0.248 41.446 42.059 -0.609 0.000 0.898 421 L HN 0.195 nan 8.230 nan 0.000 0.433 422 L N -1.043 119.798 121.223 -0.636 0.000 2.127 422 L HA -0.271 4.068 4.340 -0.001 0.000 0.211 422 L C 2.586 179.258 176.870 -0.329 0.000 1.089 422 L CA 1.205 55.715 54.840 -0.550 0.000 0.757 422 L CB -0.421 41.245 42.059 -0.654 0.000 0.899 422 L HN 0.376 nan 8.230 nan 0.000 0.434 423 M N -0.770 118.665 119.600 -0.275 0.000 2.229 423 M HA -0.146 4.333 4.480 -0.001 0.000 0.264 423 M C 2.115 178.300 176.300 -0.192 0.000 1.063 423 M CA 1.336 56.522 55.300 -0.190 0.000 1.114 423 M CB -0.210 32.308 32.600 -0.136 0.000 1.387 423 M HN 0.097 nan 8.290 nan 0.000 0.420 424 K N 0.082 120.331 120.400 -0.252 0.000 2.155 424 K HA -0.007 4.312 4.320 -0.001 0.000 0.203 424 K C 1.930 178.404 176.600 -0.210 0.000 1.052 424 K CA 1.008 57.134 56.287 -0.267 0.000 0.948 424 K CB -0.705 31.553 32.500 -0.404 0.000 0.728 424 K HN 0.247 nan 8.250 nan 0.000 0.448 425 V N 1.276 121.068 119.914 -0.204 0.000 2.427 425 V HA -0.182 3.938 4.120 -0.001 0.000 0.248 425 V C 2.127 178.148 176.094 -0.121 0.000 1.051 425 V CA 1.928 64.138 62.300 -0.150 0.000 1.048 425 V CB -0.741 30.995 31.823 -0.144 0.000 0.666 425 V HN 0.307 nan 8.190 nan 0.000 0.456 426 T N -0.483 113.994 114.554 -0.129 0.000 2.867 426 T HA -0.154 4.195 4.350 -0.001 0.000 0.268 426 T C 1.622 176.269 174.700 -0.088 0.000 1.057 426 T CA 1.424 63.465 62.100 -0.097 0.000 1.136 426 T CB -0.315 68.495 68.868 -0.098 0.000 0.874 426 T HN 0.477 nan 8.240 nan 0.000 0.466 427 D N 1.217 121.553 120.400 -0.106 0.000 2.117 427 D HA 0.005 4.644 4.640 -0.001 0.000 0.198 427 D C 2.102 178.349 176.300 -0.088 0.000 0.982 427 D CA 0.781 54.724 54.000 -0.096 0.000 0.828 427 D CB -0.316 40.413 40.800 -0.118 0.000 0.967 427 D HN 0.326 nan 8.370 nan 0.000 0.464 428 L N 0.345 121.507 121.223 -0.100 0.000 2.141 428 L HA -0.089 4.250 4.340 -0.001 0.000 0.209 428 L C 2.535 179.367 176.870 -0.063 0.000 1.094 428 L CA 0.963 55.748 54.840 -0.092 0.000 0.763 428 L CB -0.162 41.833 42.059 -0.107 0.000 0.908 428 L HN -0.084 nan 8.230 nan 0.000 0.437 429 R N -0.980 119.487 120.500 -0.055 0.000 2.115 429 R HA -0.077 4.262 4.340 -0.001 0.000 0.226 429 R C 2.260 178.547 176.300 -0.022 0.000 1.100 429 R CA 0.986 57.067 56.100 -0.032 0.000 0.980 429 R CB -0.150 30.132 30.300 -0.029 0.000 0.875 429 R HN 0.246 nan 8.270 nan 0.000 0.445 430 M N 0.246 119.827 119.600 -0.032 0.000 2.132 430 M HA -0.082 4.397 4.480 -0.001 0.000 0.263 430 M C 2.264 178.555 176.300 -0.014 0.000 1.065 430 M CA 1.486 56.773 55.300 -0.023 0.000 1.122 430 M CB -0.631 31.950 32.600 -0.032 0.000 1.365 430 M HN 0.118 nan 8.290 nan 0.000 0.411 431 I N -0.105 120.450 120.570 -0.026 0.000 2.142 431 I HA -0.212 3.957 4.170 -0.001 0.000 0.240 431 I C 2.585 178.706 176.117 0.007 0.000 1.078 431 I CA 1.521 62.811 61.300 -0.017 0.000 1.343 431 I CB -1.124 36.848 38.000 -0.047 0.000 1.046 431 I HN 0.326 nan 8.210 nan 0.000 0.405 432 G N 0.548 109.343 108.800 -0.008 0.000 2.469 432 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.219 432 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.219 432 G C 1.813 176.753 174.900 0.067 0.000 1.150 432 G CA 0.998 46.107 45.100 0.015 0.000 0.763 432 G HN 0.522 nan 8.290 nan 0.000 0.561 433 A N -0.478 122.368 122.820 0.044 0.000 1.930 433 A HA -0.044 4.275 4.320 -0.001 0.000 0.217 433 A C 2.535 180.145 177.584 0.044 0.000 1.175 433 A CA 1.685 53.749 52.037 0.046 0.000 0.627 433 A CB -1.040 17.975 19.000 0.026 0.000 0.815 433 A HN 0.497 nan 8.150 nan 0.000 0.443 434 C N -0.948 118.375 119.300 0.038 0.000 2.435 434 C HA -0.089 4.370 4.460 -0.001 0.000 0.279 434 C C 2.588 177.601 174.990 0.037 0.000 1.321 434 C CA 1.213 60.248 59.018 0.028 0.000 1.752 434 C CB -1.414 26.339 27.740 0.020 0.000 1.959 434 C HN 0.753 nan 8.230 nan 0.000 0.500 435 H N 0.591 119.640 119.070 -0.035 0.000 2.423 435 H HA -0.053 4.502 4.556 -0.002 0.000 0.297 435 H C 2.188 177.492 175.328 -0.041 0.000 1.075 435 H CA 1.715 57.726 56.048 -0.062 0.000 1.342 435 H CB -0.162 29.507 29.762 -0.154 0.000 1.395 435 H HN 0.519 nan 8.280 nan 0.000 0.530 436 A N 0.782 123.588 122.820 -0.023 0.000 1.883 436 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 436 A C 2.807 180.395 177.584 0.006 0.000 1.186 436 A CA 2.370 54.406 52.037 -0.001 0.000 0.624 436 A CB -0.964 18.078 19.000 0.070 0.000 0.822 436 A HN 0.654 nan 8.150 nan 0.000 0.444 437 S N -0.773 114.927 115.700 0.001 0.000 2.423 437 S HA -0.142 4.327 4.470 -0.001 0.000 0.231 437 S C 1.944 176.544 174.600 -0.000 0.000 1.014 437 S CA 1.344 59.547 58.200 0.006 0.000 0.965 437 S CB -0.293 62.903 63.200 -0.007 0.000 0.785 437 S HN 0.456 nan 8.310 nan 0.000 0.495 438 R N 0.702 121.179 120.500 -0.039 0.000 2.090 438 R HA 0.168 4.507 4.340 -0.001 0.000 0.228 438 R C 1.795 178.094 176.300 -0.002 0.000 1.110 438 R CA 1.113 57.201 56.100 -0.019 0.000 0.973 438 R CB -1.262 29.004 30.300 -0.056 0.000 0.869 438 R HN 0.493 nan 8.270 nan 0.000 0.440 439 F N 0.630 120.417 119.950 -0.271 0.000 2.095 439 F HA -0.144 4.382 4.527 -0.002 0.000 0.298 439 F C 1.578 177.352 175.800 -0.043 0.000 1.104 439 F CA 1.610 59.492 58.000 -0.197 0.000 1.232 439 F CB -0.388 38.437 39.000 -0.293 0.000 0.987 439 F HN 0.002 nan 8.300 nan 0.000 0.475 440 L N -0.546 120.662 121.223 -0.025 0.000 2.043 440 L HA -0.297 4.042 4.340 -0.001 0.000 0.212 440 L C 2.543 179.363 176.870 -0.084 0.000 1.075 440 L CA 1.854 56.639 54.840 -0.092 0.000 0.752 440 L CB -1.120 40.947 42.059 0.013 0.000 0.891 440 L HN 0.249 nan 8.230 nan 0.000 0.432 441 H N -0.050 118.945 119.070 -0.124 0.000 2.389 441 H HA -0.103 4.452 4.556 -0.001 0.000 0.299 441 H C 2.251 177.510 175.328 -0.115 0.000 1.081 441 H CA 1.559 57.547 56.048 -0.100 0.000 1.345 441 H CB -0.011 29.714 29.762 -0.061 0.000 1.393 441 H HN 0.154 nan 8.280 nan 0.000 0.520 442 M N -0.010 119.505 119.600 -0.141 0.000 2.149 442 M HA -0.174 4.305 4.480 -0.001 0.000 0.261 442 M C 2.198 178.436 176.300 -0.103 0.000 1.064 442 M CA 1.609 56.818 55.300 -0.151 0.000 1.102 442 M CB -0.126 32.517 32.600 0.072 0.000 1.369 442 M HN 0.163 nan 8.290 nan 0.000 0.408 443 K N -0.236 119.991 120.400 -0.288 0.000 2.209 443 K HA -0.113 4.206 4.320 -0.001 0.000 0.204 443 K C 1.764 178.192 176.600 -0.286 0.000 1.048 443 K CA 1.007 57.010 56.287 -0.474 0.000 0.940 443 K CB -0.007 32.143 32.500 -0.582 0.000 0.729 443 K HN 0.211 nan 8.250 nan 0.000 0.451 444 V N 0.923 120.706 119.914 -0.218 0.000 2.500 444 V HA -0.103 4.016 4.120 -0.001 0.000 0.243 444 V C 1.881 177.863 176.094 -0.185 0.000 1.039 444 V CA 1.348 63.551 62.300 -0.161 0.000 1.053 444 V CB -0.060 31.718 31.823 -0.076 0.000 0.695 444 V HN 0.204 nan 8.190 nan 0.000 0.463 445 E N -0.631 119.391 120.200 -0.296 0.000 2.299 445 E HA 0.007 4.356 4.350 -0.001 0.000 0.193 445 E C 0.505 176.969 176.600 -0.226 0.000 0.998 445 E CA 0.347 56.576 56.400 -0.285 0.000 0.851 445 E CB 0.050 29.489 29.700 -0.435 0.000 0.795 445 E HN 0.520 nan 8.360 nan 0.000 0.492 446 C N 2.273 121.448 119.300 -0.208 0.000 2.493 446 C HA 0.423 4.882 4.460 -0.001 0.000 0.326 446 C C -2.243 172.792 174.990 0.075 0.000 1.200 446 C CA -1.756 57.166 59.018 -0.161 0.000 1.739 446 C CB 1.756 29.161 27.740 -0.558 0.000 2.300 446 C HN 0.139 nan 8.230 nan 0.000 0.500 447 P HA 0.090 nan 4.420 nan 0.000 0.268 447 P C 0.498 177.976 177.300 0.297 0.000 1.204 447 P CA 0.523 63.706 63.100 0.139 0.000 0.768 447 P CB 0.531 32.300 31.700 0.114 0.000 0.842 448 T N 1.937 116.576 114.554 0.143 0.000 2.929 448 T HA -0.125 4.224 4.350 -0.001 0.000 0.271 448 T C 1.307 176.179 174.700 0.286 0.000 1.085 448 T CA 1.536 63.706 62.100 0.117 0.000 1.125 448 T CB -0.252 68.593 68.868 -0.039 0.000 0.874 448 T HN 0.515 nan 8.240 nan 0.000 0.494 449 E N 1.038 121.380 120.200 0.237 0.000 2.204 449 E HA 0.081 4.430 4.350 -0.001 0.000 0.194 449 E C 1.781 178.540 176.600 0.264 0.000 0.989 449 E CA 0.506 57.029 56.400 0.206 0.000 0.824 449 E CB -0.320 29.460 29.700 0.133 0.000 0.756 449 E HN 0.414 nan 8.360 nan 0.000 0.477 450 L N 0.104 121.541 121.223 0.356 0.000 2.610 450 L HA 0.065 4.405 4.340 -0.001 0.000 0.232 450 L C -0.149 176.885 176.870 0.273 0.000 1.149 450 L CA -0.125 54.894 54.840 0.298 0.000 0.872 450 L CB 0.053 42.333 42.059 0.369 0.000 0.992 450 L HN 0.056 nan 8.230 nan 0.000 0.447 451 F N 0.644 120.783 119.950 0.315 0.000 2.391 451 F HA 0.344 4.869 4.527 -0.002 0.000 0.359 451 F C -1.877 174.103 175.800 0.301 0.000 1.122 451 F CA -3.030 55.212 58.000 0.404 0.000 1.120 451 F CB 0.092 39.325 39.000 0.388 0.000 1.142 451 F HN -0.249 nan 8.300 nan 0.000 0.483 452 P HA 0.083 nan 4.420 nan 0.000 0.271 452 P C -1.765 175.724 177.300 0.314 0.000 1.216 452 P CA -1.135 62.130 63.100 0.276 0.000 0.776 452 P CB 0.454 32.257 31.700 0.172 0.000 0.881 453 P HA -0.201 nan 4.420 nan 0.000 0.217 453 P C 1.290 178.687 177.300 0.162 0.000 1.148 453 P CA 1.080 64.282 63.100 0.170 0.000 0.828 453 P CB 0.092 31.858 31.700 0.110 0.000 0.783 454 L N -1.311 120.006 121.223 0.157 0.000 2.093 454 L HA -0.051 4.288 4.340 -0.001 0.000 0.208 454 L C 2.407 179.387 176.870 0.183 0.000 1.085 454 L CA 1.528 56.439 54.840 0.119 0.000 0.755 454 L CB -1.713 40.395 42.059 0.082 0.000 0.904 454 L HN -0.201 nan 8.230 nan 0.000 0.435 455 F N -0.022 119.994 119.950 0.110 0.000 2.075 455 F HA -0.208 4.318 4.527 -0.002 0.000 0.297 455 F C 2.174 178.102 175.800 0.215 0.000 1.113 455 F CA 1.766 59.893 58.000 0.212 0.000 1.218 455 F CB -0.737 38.475 39.000 0.353 0.000 0.984 455 F HN 0.068 nan 8.300 nan 0.000 0.472 456 L N -0.051 121.356 121.223 0.307 0.000 2.012 456 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 456 L C 2.532 179.411 176.870 0.014 0.000 1.073 456 L CA 1.989 56.947 54.840 0.198 0.000 0.748 456 L CB -0.888 41.307 42.059 0.226 0.000 0.891 456 L HN 0.185 nan 8.230 nan 0.000 0.431 457 E N 0.045 120.253 120.200 0.013 0.000 2.038 457 E HA -0.225 4.124 4.350 -0.001 0.000 0.195 457 E C 2.185 178.689 176.600 -0.161 0.000 1.000 457 E CA 1.842 58.214 56.400 -0.047 0.000 0.803 457 E CB 0.065 29.752 29.700 -0.021 0.000 0.750 457 E HN 0.257 nan 8.360 nan 0.000 0.448 458 V N -0.097 119.639 119.914 -0.298 0.000 2.515 458 V HA -0.184 3.935 4.120 -0.001 0.000 0.250 458 V C 1.455 177.098 176.094 -0.751 0.000 1.058 458 V CA 1.552 63.507 62.300 -0.576 0.000 1.064 458 V CB -0.356 30.955 31.823 -0.852 0.000 0.675 458 V HN 0.289 nan 8.190 nan 0.000 0.461 459 F N -1.008 118.734 119.950 -0.347 0.000 2.661 459 F HA 0.355 4.881 4.527 -0.001 0.000 0.306 459 F C 1.146 176.598 175.800 -0.581 0.000 1.094 459 F CA -0.420 57.228 58.000 -0.587 0.000 1.254 459 F CB 0.350 38.708 39.000 -1.070 0.000 1.040 459 F HN 0.066 nan 8.300 nan 0.000 0.562 460 E N 0.000 120.089 120.200 -0.185 0.000 2.725 460 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 460 E CA 0.000 56.415 56.400 0.025 0.000 0.976 460 E CB 0.000 29.726 29.700 0.043 0.000 0.812 460 E HN 0.000 nan 8.360 nan 0.000 0.440