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 1nuo_1_A DATA FIRST_RESID 201 DATA SEQUENCE MEELQKSIGH KPEPTDEEWE LIKTVTEAHV ATNAGSHWKQ KRKFLPDDIG DATA SEQUENCE QXXXXXXXXX XXXXDLEAFS HFTKIITPAI TRVVDFAKKL PMFCELPCED DATA SEQUENCE QIILLKGCCM EIMSLHAAVR YDPESETLTL NGEMAVTRGQ LKNGGLGVVS DATA SEQUENCE DAIFDLGMSL SSFNLDDTEV ALLQAVLLMS SDRPGLACVE RIEKYQDSFL DATA SEQUENCE LAFEHYINYR KHHVTHFWPK LLMKVTDLRM IGACHASRFL HMKVECPTEL DATA SEQUENCE 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 201 M HA 0.000 nan 4.480 nan 0.000 0.227 201 M C 0.000 176.310 176.300 0.017 0.000 1.140 201 M CA 0.000 55.309 55.300 0.014 0.000 0.988 201 M CB 0.000 32.605 32.600 0.008 0.000 1.302 202 E N 1.454 121.672 120.200 0.030 0.000 2.052 202 E HA 0.214 4.565 4.350 0.001 0.000 0.192 202 E C 1.815 178.439 176.600 0.040 0.000 0.958 202 E CA 2.593 59.019 56.400 0.043 0.000 0.835 202 E CB -0.153 29.588 29.700 0.069 0.000 0.811 202 E HN 0.514 nan 8.360 nan 0.000 0.462 203 E N 1.003 121.227 120.200 0.040 0.000 2.273 203 E HA -0.164 4.187 4.350 0.001 0.000 0.198 203 E C 1.942 178.559 176.600 0.029 0.000 1.002 203 E CA 1.437 57.859 56.400 0.038 0.000 0.828 203 E CB -0.951 28.770 29.700 0.035 0.000 0.747 203 E HN 0.270 nan 8.360 nan 0.000 0.491 204 L N 0.364 121.601 121.223 0.023 0.000 1.973 204 L HA -0.142 4.199 4.340 0.001 0.000 0.208 204 L C 2.709 179.587 176.870 0.014 0.000 1.073 204 L CA 2.367 57.218 54.840 0.017 0.000 0.746 204 L CB -0.352 41.715 42.059 0.013 0.000 0.891 204 L HN 0.391 nan 8.230 nan 0.000 0.433 205 Q N -0.323 119.482 119.800 0.008 0.000 2.344 205 Q HA -0.317 4.023 4.340 0.001 0.000 0.212 205 Q C 2.200 178.204 176.000 0.007 0.000 0.991 205 Q CA 2.200 58.003 55.803 -0.000 0.000 0.897 205 Q CB -0.444 28.284 28.738 -0.016 0.000 0.915 205 Q HN 0.690 nan 8.270 nan 0.000 0.438 206 K N 0.839 121.250 120.400 0.018 0.000 1.980 206 K HA -0.131 4.189 4.320 0.001 0.000 0.208 206 K C 2.050 178.665 176.600 0.024 0.000 1.043 206 K CA 1.583 57.886 56.287 0.027 0.000 0.938 206 K CB -1.327 31.197 32.500 0.039 0.000 0.724 206 K HN 0.424 nan 8.250 nan 0.000 0.438 207 S N 1.204 116.917 115.700 0.023 0.000 2.402 207 S HA -0.121 4.349 4.470 0.001 0.000 0.233 207 S C 1.728 176.338 174.600 0.016 0.000 1.030 207 S CA 1.499 59.711 58.200 0.020 0.000 1.003 207 S CB -0.343 62.869 63.200 0.019 0.000 0.813 207 S HN 0.390 nan 8.310 nan 0.000 0.477 208 I N 1.793 122.370 120.570 0.012 0.000 3.564 208 I HA 0.196 4.367 4.170 0.001 0.000 0.294 208 I C 1.871 177.993 176.117 0.008 0.000 1.289 208 I CA 0.511 61.816 61.300 0.009 0.000 1.325 208 I CB -1.781 36.222 38.000 0.005 0.000 1.039 208 I HN 0.533 nan 8.210 nan 0.000 0.474 209 G N 1.028 109.835 108.800 0.011 0.000 2.176 209 G HA2 -0.291 3.670 3.960 0.001 0.000 0.252 209 G HA3 -0.291 3.670 3.960 0.001 0.000 0.252 209 G C 0.325 175.228 174.900 0.005 0.000 1.024 209 G CA 0.670 45.777 45.100 0.010 0.000 0.755 209 G HN 0.795 nan 8.290 nan 0.000 0.507 210 H N -1.355 117.715 119.070 0.001 0.000 2.483 210 H HA 0.995 5.551 4.556 0.001 0.000 0.338 210 H C 0.256 175.577 175.328 -0.012 0.000 1.152 210 H CA 0.455 56.498 56.048 -0.007 0.000 1.264 210 H CB 0.946 30.701 29.762 -0.013 0.000 1.510 210 H HN 1.342 nan 8.280 nan 0.000 0.530 211 K N 3.869 124.259 120.400 -0.017 0.000 2.347 211 K HA 0.459 4.779 4.320 0.001 0.000 0.262 211 K C -2.822 173.744 176.600 -0.056 0.000 1.052 211 K CA -1.620 54.655 56.287 -0.021 0.000 0.946 211 K CB -0.251 32.244 32.500 -0.008 0.000 1.220 211 K HN 0.801 nan 8.250 nan 0.000 0.450 212 P HA -0.033 nan 4.420 nan 0.000 0.260 212 P C -0.693 176.427 177.300 -0.299 0.000 1.185 212 P CA 0.455 63.389 63.100 -0.278 0.000 0.763 212 P CB 0.475 31.888 31.700 -0.478 0.000 0.776 213 E N 4.897 125.013 120.200 -0.140 0.000 2.280 213 E HA 0.355 4.705 4.350 0.001 0.000 0.261 213 E C -2.190 174.381 176.600 -0.048 0.000 1.088 213 E CA -2.193 54.211 56.400 0.006 0.000 0.915 213 E CB -0.018 29.805 29.700 0.205 0.000 1.141 213 E HN 0.358 nan 8.360 nan 0.000 0.433 214 P HA -0.052 nan 4.420 nan 0.000 0.271 214 P C -0.345 176.988 177.300 0.055 0.000 1.233 214 P CA 0.168 63.086 63.100 -0.303 0.000 0.789 214 P CB 0.473 31.267 31.700 -1.510 0.000 0.951 215 T N -3.741 110.863 114.554 0.083 0.000 2.889 215 T HA 0.495 4.846 4.350 0.001 0.000 0.278 215 T C 1.245 176.134 174.700 0.315 0.000 0.995 215 T CA 0.208 62.424 62.100 0.193 0.000 0.966 215 T CB 0.002 68.928 68.868 0.097 0.000 1.237 215 T HN 0.279 nan 8.240 nan 0.000 0.591 216 D N -0.111 120.415 120.400 0.211 0.000 2.077 216 D HA -0.023 4.617 4.640 0.001 0.000 0.193 216 D C 2.403 178.783 176.300 0.132 0.000 0.989 216 D CA 2.304 56.404 54.000 0.166 0.000 0.831 216 D CB -1.641 39.209 40.800 0.084 0.000 0.979 216 D HN 0.950 nan 8.370 nan 0.000 0.449 217 E N 0.423 120.666 120.200 0.072 0.000 2.267 217 E HA -0.203 4.147 4.350 0.001 0.000 0.197 217 E C 1.890 178.496 176.600 0.009 0.000 0.998 217 E CA 1.690 58.108 56.400 0.030 0.000 0.830 217 E CB -0.767 28.935 29.700 0.002 0.000 0.751 217 E HN 0.813 nan 8.360 nan 0.000 0.491 218 E N -1.421 118.789 120.200 0.017 0.000 2.060 218 E HA -0.051 4.299 4.350 0.001 0.000 0.189 218 E C 1.998 178.571 176.600 -0.045 0.000 0.974 218 E CA 0.587 56.949 56.400 -0.063 0.000 0.808 218 E CB -0.199 29.437 29.700 -0.107 0.000 0.768 218 E HN 0.767 nan 8.360 nan 0.000 0.453 219 W N 1.633 122.919 121.300 -0.024 0.000 2.387 219 W HA -0.211 4.450 4.660 0.000 0.000 0.272 219 W C 2.728 179.223 176.519 -0.040 0.000 1.224 219 W CA 1.504 58.827 57.345 -0.037 0.000 1.210 219 W CB -0.258 29.171 29.460 -0.052 0.000 1.125 219 W HN 0.231 nan 8.180 nan 0.000 0.572 220 E N 0.422 120.721 120.200 0.165 0.000 2.007 220 E HA -0.212 4.139 4.350 0.001 0.000 0.194 220 E C 1.714 178.329 176.600 0.025 0.000 0.999 220 E CA 1.597 58.042 56.400 0.075 0.000 0.811 220 E CB -1.129 28.591 29.700 0.034 0.000 0.762 220 E HN 0.218 nan 8.360 nan 0.000 0.450 221 L N 0.500 121.706 121.223 -0.029 0.000 2.051 221 L HA -0.154 4.186 4.340 0.001 0.000 0.214 221 L C 2.597 179.444 176.870 -0.038 0.000 1.076 221 L CA 1.948 56.742 54.840 -0.077 0.000 0.758 221 L CB -0.364 41.592 42.059 -0.171 0.000 0.890 221 L HN 0.512 nan 8.230 nan 0.000 0.433 222 I N -0.728 119.813 120.570 -0.048 0.000 2.226 222 I HA -0.315 3.855 4.170 0.001 0.000 0.245 222 I C 2.822 178.929 176.117 -0.017 0.000 1.100 222 I CA 1.538 62.792 61.300 -0.076 0.000 1.374 222 I CB -0.864 37.046 38.000 -0.150 0.000 1.057 222 I HN 0.313 nan 8.210 nan 0.000 0.413 223 K N 1.038 121.465 120.400 0.046 0.000 2.002 223 K HA -0.191 4.129 4.320 0.001 0.000 0.209 223 K C 2.061 178.669 176.600 0.014 0.000 1.048 223 K CA 2.307 58.625 56.287 0.051 0.000 0.930 223 K CB -1.899 30.643 32.500 0.071 0.000 0.714 223 K HN 0.444 nan 8.250 nan 0.000 0.438 224 T N 0.637 115.192 114.554 0.001 0.000 2.665 224 T HA -0.168 4.183 4.350 0.001 0.000 0.268 224 T C 2.122 176.798 174.700 -0.041 0.000 1.035 224 T CA 1.651 63.737 62.100 -0.022 0.000 1.151 224 T CB -0.501 68.349 68.868 -0.029 0.000 0.862 224 T HN 0.181 nan 8.240 nan 0.000 0.438 225 V N 1.484 121.390 119.914 -0.013 0.000 2.323 225 V HA -0.148 3.972 4.120 0.001 0.000 0.244 225 V C 2.889 178.986 176.094 0.005 0.000 1.041 225 V CA 2.004 64.294 62.300 -0.016 0.000 1.025 225 V CB -1.127 30.757 31.823 0.102 0.000 0.656 225 V HN 0.528 nan 8.190 nan 0.000 0.451 226 T N -0.013 114.548 114.554 0.011 0.000 2.759 226 T HA -0.212 4.139 4.350 0.001 0.000 0.269 226 T C 2.146 176.886 174.700 0.066 0.000 1.042 226 T CA 1.946 64.075 62.100 0.047 0.000 1.140 226 T CB -0.417 68.461 68.868 0.017 0.000 0.864 226 T HN 0.769 nan 8.240 nan 0.000 0.455 227 E N 1.514 121.726 120.200 0.020 0.000 2.049 227 E HA -0.084 4.266 4.350 0.001 0.000 0.198 227 E C 2.454 179.058 176.600 0.006 0.000 1.007 227 E CA 1.796 58.200 56.400 0.007 0.000 0.809 227 E CB -1.341 28.353 29.700 -0.010 0.000 0.749 227 E HN 0.616 nan 8.360 nan 0.000 0.450 228 A N 0.622 123.417 122.820 -0.043 0.000 1.896 228 A HA -0.313 4.007 4.320 0.001 0.000 0.220 228 A C 2.321 180.000 177.584 0.158 0.000 1.206 228 A CA 2.706 54.698 52.037 -0.075 0.000 0.647 228 A CB -1.001 17.721 19.000 -0.464 0.000 0.828 228 A HN 0.804 nan 8.150 nan 0.000 0.455 229 H N -0.038 119.140 119.070 0.180 0.000 2.289 229 H HA -0.109 4.447 4.556 0.001 0.000 0.296 229 H C 1.876 177.267 175.328 0.104 0.000 1.091 229 H CA 2.214 58.419 56.048 0.262 0.000 1.274 229 H CB -0.718 29.163 29.762 0.200 0.000 1.364 229 H HN 0.126 nan 8.280 nan 0.000 0.490 230 V N 0.792 120.669 119.914 -0.063 0.000 2.490 230 V HA -0.183 3.938 4.120 0.001 0.000 0.250 230 V C 2.573 178.626 176.094 -0.068 0.000 1.061 230 V CA 1.574 63.785 62.300 -0.149 0.000 1.064 230 V CB -1.236 30.541 31.823 -0.078 0.000 0.670 230 V HN 0.670 nan 8.190 nan 0.000 0.461 231 A N 0.097 122.909 122.820 -0.013 0.000 2.252 231 A HA 0.051 4.371 4.320 0.001 0.000 0.207 231 A C 1.568 179.161 177.584 0.016 0.000 1.194 231 A CA 1.361 53.398 52.037 -0.000 0.000 0.809 231 A CB -0.571 18.429 19.000 0.001 0.000 0.814 231 A HN 0.646 nan 8.150 nan 0.000 0.482 232 T N -4.746 109.818 114.554 0.018 0.000 3.567 232 T HA 0.186 4.536 4.350 0.001 0.000 0.314 232 T C -0.036 174.656 174.700 -0.012 0.000 0.942 232 T CA -0.103 62.019 62.100 0.038 0.000 0.997 232 T CB -0.700 68.237 68.868 0.115 0.000 1.205 232 T HN 0.198 nan 8.240 nan 0.000 0.518 233 N N 1.578 120.229 118.700 -0.081 0.000 2.610 233 N HA 0.481 5.221 4.740 0.001 0.000 0.309 233 N C 1.093 176.554 175.510 -0.082 0.000 1.536 233 N CA -0.117 52.845 53.050 -0.148 0.000 0.954 233 N CB 0.143 38.437 38.487 -0.322 0.000 1.310 233 N HN 0.468 nan 8.380 nan 0.000 0.502 234 A N 0.117 122.914 122.820 -0.038 0.000 1.872 234 A HA 0.286 4.607 4.320 0.001 0.000 0.200 234 A C 1.604 179.175 177.584 -0.021 0.000 1.512 234 A CA 1.030 53.076 52.037 0.016 0.000 1.625 234 A CB -1.371 17.652 19.000 0.038 0.000 0.677 234 A HN 0.711 nan 8.150 nan 0.000 0.642 235 G N -1.900 106.880 108.800 -0.034 0.000 2.981 235 G HA2 0.023 3.983 3.960 0.001 0.000 0.199 235 G HA3 0.023 3.983 3.960 0.001 0.000 0.199 235 G C 1.442 176.435 174.900 0.156 0.000 1.586 235 G CA 0.669 45.822 45.100 0.087 0.000 1.162 235 G HN 1.479 nan 8.290 nan 0.000 0.538 236 S N 1.145 116.926 115.700 0.136 0.000 2.562 236 S HA 0.384 4.855 4.470 0.001 0.000 0.221 236 S C 1.285 175.972 174.600 0.145 0.000 0.975 236 S CA 1.726 60.014 58.200 0.147 0.000 0.918 236 S CB -0.427 62.873 63.200 0.166 0.000 0.772 236 S HN 1.570 nan 8.310 nan 0.000 0.531 237 H N -2.331 116.739 119.070 -0.000 0.000 3.109 237 H HA 0.092 4.648 4.556 0.001 0.000 0.248 237 H C 0.998 176.316 175.328 -0.017 0.000 1.177 237 H CA -0.211 55.809 56.048 -0.045 0.000 0.977 237 H CB -1.513 28.244 29.762 -0.008 0.000 2.165 237 H HN 0.730 nan 8.280 nan 0.000 0.693 238 W N 2.145 123.328 121.300 -0.194 0.000 2.407 238 W HA 0.063 4.724 4.660 0.000 0.000 0.305 238 W C 1.296 177.786 176.519 -0.047 0.000 1.196 238 W CA 0.800 58.053 57.345 -0.155 0.000 1.311 238 W CB -0.610 28.754 29.460 -0.160 0.000 1.135 238 W HN 0.084 nan 8.180 nan 0.000 0.514 239 K N 0.949 120.681 120.400 -1.114 0.000 2.519 239 K HA -0.164 4.156 4.320 0.001 0.000 0.196 239 K C 2.158 178.555 176.600 -0.339 0.000 1.041 239 K CA 1.364 57.078 56.287 -0.955 0.000 0.954 239 K CB 0.045 31.844 32.500 -1.169 0.000 0.774 239 K HN 0.074 nan 8.250 nan 0.000 0.480 240 Q N -0.843 118.834 119.800 -0.205 0.000 2.287 240 Q HA 0.012 4.353 4.340 0.001 0.000 0.201 240 Q C 2.287 178.320 176.000 0.055 0.000 0.946 240 Q CA 1.656 57.435 55.803 -0.040 0.000 0.868 240 Q CB -0.196 28.544 28.738 0.004 0.000 0.967 240 Q HN 0.333 nan 8.270 nan 0.000 0.516 241 K N 1.979 122.443 120.400 0.108 0.000 2.305 241 K HA -0.014 4.307 4.320 0.001 0.000 0.199 241 K C 1.110 177.789 176.600 0.132 0.000 1.047 241 K CA 0.695 57.064 56.287 0.137 0.000 0.976 241 K CB -0.899 31.720 32.500 0.199 0.000 0.765 241 K HN 0.462 nan 8.250 nan 0.000 0.474 242 R N 1.219 121.810 120.500 0.151 0.000 2.614 242 R HA -0.034 4.307 4.340 0.001 0.000 0.335 242 R C -0.384 176.038 176.300 0.203 0.000 0.859 242 R CA 0.139 56.340 56.100 0.170 0.000 1.123 242 R CB -0.407 30.015 30.300 0.202 0.000 0.887 242 R HN 0.245 nan 8.270 nan 0.000 0.407 243 K N 4.489 124.985 120.400 0.159 0.000 2.262 243 K HA 0.142 4.463 4.320 0.001 0.000 0.282 243 K C -0.908 175.835 176.600 0.239 0.000 1.066 243 K CA -0.682 55.723 56.287 0.197 0.000 0.901 243 K CB 0.519 33.078 32.500 0.098 0.000 1.089 243 K HN 0.393 nan 8.250 nan 0.000 0.476 244 F N 4.673 124.653 119.950 0.049 0.000 2.533 244 F HA 0.061 4.588 4.527 0.001 0.000 0.378 244 F C 0.560 176.392 175.800 0.054 0.000 1.070 244 F CA -0.374 57.663 58.000 0.061 0.000 1.172 244 F CB 0.060 39.092 39.000 0.053 0.000 1.085 244 F HN 0.382 nan 8.300 nan 0.000 0.552 245 L N 7.485 128.823 121.223 0.191 0.000 2.490 245 L HA 0.238 4.578 4.340 0.001 0.000 0.274 245 L C -2.061 174.908 176.870 0.166 0.000 1.201 245 L CA -1.569 53.362 54.840 0.151 0.000 0.869 245 L CB -0.062 42.086 42.059 0.148 0.000 1.123 245 L HN 0.338 nan 8.230 nan 0.000 0.484 246 P HA -0.017 nan 4.420 nan 0.000 0.258 246 P C -0.076 177.283 177.300 0.098 0.000 1.187 246 P CA 0.133 63.300 63.100 0.111 0.000 0.767 246 P CB 0.329 32.083 31.700 0.090 0.000 0.770 247 D N 3.139 123.599 120.400 0.100 0.000 2.271 247 D HA -0.250 4.390 4.640 0.001 0.000 0.207 247 D C 0.743 177.076 176.300 0.055 0.000 0.983 247 D CA 1.377 55.428 54.000 0.086 0.000 0.878 247 D CB -0.538 40.312 40.800 0.084 0.000 0.920 247 D HN 0.399 nan 8.370 nan 0.000 0.479 248 D N 0.185 120.611 120.400 0.044 0.000 2.371 248 D HA -0.101 4.540 4.640 0.001 0.000 0.221 248 D C 0.665 176.971 176.300 0.010 0.000 0.986 248 D CA 0.048 54.063 54.000 0.025 0.000 0.899 248 D CB -0.051 40.761 40.800 0.020 0.000 0.902 248 D HN 0.366 nan 8.370 nan 0.000 0.530 249 I N 1.306 121.884 120.570 0.015 0.000 2.291 249 I HA 0.276 4.447 4.170 0.001 0.000 0.292 249 I C 0.684 176.789 176.117 -0.020 0.000 1.064 249 I CA -0.015 61.270 61.300 -0.025 0.000 1.269 249 I CB 0.825 38.805 38.000 -0.033 0.000 1.418 249 I HN 0.070 nan 8.210 nan 0.000 0.485 250 G N 3.997 112.780 108.800 -0.027 0.000 2.898 250 G HA2 0.037 3.997 3.960 0.001 0.000 0.267 250 G HA3 0.037 3.997 3.960 0.001 0.000 0.267 250 G C -0.576 174.336 174.900 0.020 0.000 1.061 250 G CA -0.003 45.099 45.100 0.003 0.000 1.230 250 G HN 0.908 nan 8.290 nan 0.000 0.569 266 L N -1.169 120.059 121.223 0.008 0.000 4.423 266 L HA -0.359 3.981 4.340 0.001 0.000 0.380 266 L C 2.004 178.891 176.870 0.028 0.000 0.737 266 L CA 2.216 57.078 54.840 0.035 0.000 2.597 266 L CB -1.711 40.344 42.059 -0.007 0.000 0.969 266 L HN 0.323 nan 8.230 nan 0.000 0.664 267 E N 0.100 120.260 120.200 -0.066 0.000 2.024 267 E HA 0.280 4.630 4.350 0.001 0.000 0.190 267 E C 2.116 178.518 176.600 -0.330 0.000 0.974 267 E CA 1.715 58.009 56.400 -0.177 0.000 0.810 267 E CB -0.754 28.839 29.700 -0.179 0.000 0.775 267 E HN 0.625 nan 8.360 nan 0.000 0.453 268 A N 0.000 122.621 122.820 -0.331 0.000 1.908 268 A HA 0.008 4.328 4.320 0.001 0.000 0.218 268 A C 2.219 179.414 177.584 -0.649 0.000 1.181 268 A CA 1.816 53.510 52.037 -0.571 0.000 0.627 268 A CB -0.768 17.990 19.000 -0.403 0.000 0.818 268 A HN 0.659 nan 8.150 nan 0.000 0.445 269 F N 1.232 120.973 119.950 -0.348 0.000 2.154 269 F HA -0.217 4.310 4.527 0.001 0.000 0.301 269 F C 2.619 178.303 175.800 -0.195 0.000 1.087 269 F CA 1.772 59.688 58.000 -0.140 0.000 1.274 269 F CB -0.517 38.450 39.000 -0.055 0.000 1.009 269 F HN 0.265 nan 8.300 nan 0.000 0.485 270 S N -0.402 115.186 115.700 -0.187 0.000 2.365 270 S HA -0.319 4.151 4.470 0.001 0.000 0.221 270 S C 1.980 176.451 174.600 -0.216 0.000 1.037 270 S CA 1.981 60.058 58.200 -0.205 0.000 1.060 270 S CB -1.015 62.090 63.200 -0.157 0.000 0.974 270 S HN 0.712 nan 8.310 nan 0.000 0.427 271 H N 0.014 118.907 119.070 -0.294 0.000 2.296 271 H HA -0.170 4.387 4.556 0.001 0.000 0.291 271 H C 1.994 177.218 175.328 -0.174 0.000 1.074 271 H CA 2.258 58.158 56.048 -0.246 0.000 1.176 271 H CB -0.660 28.916 29.762 -0.311 0.000 1.357 271 H HN 0.498 nan 8.280 nan 0.000 0.520 272 F N 0.554 120.470 119.950 -0.057 0.000 2.054 272 F HA -0.385 4.142 4.527 0.001 0.000 0.294 272 F C 2.941 178.550 175.800 -0.319 0.000 1.126 272 F CA 1.355 59.248 58.000 -0.178 0.000 1.226 272 F CB -1.034 37.837 39.000 -0.214 0.000 0.947 272 F HN 0.226 nan 8.300 nan 0.000 0.509 273 T N -0.101 114.231 114.554 -0.370 0.000 2.653 273 T HA -0.378 3.973 4.350 0.001 0.000 0.267 273 T C 2.064 176.597 174.700 -0.280 0.000 1.037 273 T CA 2.667 64.428 62.100 -0.564 0.000 1.159 273 T CB -0.919 67.508 68.868 -0.735 0.000 0.859 273 T HN 0.487 nan 8.240 nan 0.000 0.449 274 K N 2.011 122.315 120.400 -0.160 0.000 1.969 274 K HA -0.016 4.305 4.320 0.001 0.000 0.223 274 K C 2.017 178.589 176.600 -0.048 0.000 1.048 274 K CA 1.848 58.093 56.287 -0.070 0.000 0.983 274 K CB -1.758 30.727 32.500 -0.025 0.000 0.738 274 K HN 0.801 nan 8.250 nan 0.000 0.446 275 I N -1.744 118.808 120.570 -0.030 0.000 3.346 275 I HA 0.040 4.211 4.170 0.001 0.000 0.332 275 I C 0.897 177.003 176.117 -0.019 0.000 1.093 275 I CA 0.511 61.802 61.300 -0.015 0.000 1.218 275 I CB -0.241 37.758 38.000 -0.002 0.000 0.987 275 I HN 0.206 nan 8.210 nan 0.000 0.602 276 I N 0.807 121.355 120.570 -0.037 0.000 4.032 276 I HA -0.029 4.142 4.170 0.001 0.000 0.313 276 I C 2.155 178.284 176.117 0.020 0.000 1.272 276 I CA 0.795 62.078 61.300 -0.029 0.000 1.307 276 I CB -0.210 37.727 38.000 -0.106 0.000 1.155 276 I HN 0.264 nan 8.210 nan 0.000 0.431 277 T N 3.116 117.684 114.554 0.023 0.000 2.788 277 T HA -0.059 4.292 4.350 0.001 0.000 0.268 277 T C -0.562 174.158 174.700 0.035 0.000 1.044 277 T CA 1.399 63.528 62.100 0.048 0.000 1.139 277 T CB -1.129 67.767 68.868 0.047 0.000 0.867 277 T HN 0.280 nan 8.240 nan 0.000 0.454 278 P HA -0.032 nan 4.420 nan 0.000 0.213 278 P C 1.638 178.951 177.300 0.023 0.000 1.170 278 P CA 1.446 64.558 63.100 0.021 0.000 0.893 278 P CB -0.278 31.430 31.700 0.013 0.000 0.784 279 A N 0.205 123.036 122.820 0.019 0.000 1.927 279 A HA -0.212 4.109 4.320 0.001 0.000 0.220 279 A C 2.379 179.981 177.584 0.030 0.000 1.185 279 A CA 2.092 54.145 52.037 0.026 0.000 0.639 279 A CB -1.790 17.217 19.000 0.012 0.000 0.820 279 A HN 0.186 nan 8.150 nan 0.000 0.451 280 I N -0.582 120.004 120.570 0.026 0.000 2.546 280 I HA -0.132 4.038 4.170 0.001 0.000 0.255 280 I C 2.921 179.035 176.117 -0.005 0.000 1.163 280 I CA 1.375 62.675 61.300 0.000 0.000 1.457 280 I CB -0.539 37.463 38.000 0.003 0.000 1.092 280 I HN 0.494 nan 8.210 nan 0.000 0.434 281 T N 0.311 114.875 114.554 0.017 0.000 2.857 281 T HA -0.109 4.241 4.350 0.001 0.000 0.266 281 T C 2.389 177.112 174.700 0.040 0.000 1.048 281 T CA 1.748 63.862 62.100 0.023 0.000 1.139 281 T CB -0.476 68.409 68.868 0.028 0.000 0.874 281 T HN 0.294 nan 8.240 nan 0.000 0.455 282 R N 0.885 121.415 120.500 0.050 0.000 2.117 282 R HA 0.069 4.409 4.340 0.001 0.000 0.243 282 R C 2.729 179.094 176.300 0.108 0.000 1.143 282 R CA 1.796 57.944 56.100 0.081 0.000 0.968 282 R CB -1.630 28.713 30.300 0.071 0.000 0.863 282 R HN 0.485 nan 8.270 nan 0.000 0.444 283 V N 0.316 120.263 119.914 0.054 0.000 2.307 283 V HA -0.199 3.922 4.120 0.001 0.000 0.245 283 V C 2.588 178.682 176.094 0.000 0.000 1.045 283 V CA 1.702 63.986 62.300 -0.027 0.000 1.024 283 V CB -0.494 31.247 31.823 -0.136 0.000 0.651 283 V HN 0.393 nan 8.190 nan 0.000 0.449 284 V N 0.579 120.492 119.914 -0.002 0.000 2.287 284 V HA -0.287 3.833 4.120 0.001 0.000 0.248 284 V C 2.319 178.447 176.094 0.057 0.000 1.053 284 V CA 2.362 64.667 62.300 0.008 0.000 1.027 284 V CB -0.715 31.116 31.823 0.014 0.000 0.646 284 V HN 0.571 nan 8.190 nan 0.000 0.447 285 D N -0.689 119.759 120.400 0.080 0.000 2.123 285 D HA -0.140 4.501 4.640 0.001 0.000 0.200 285 D C 1.891 178.263 176.300 0.120 0.000 0.976 285 D CA 1.120 55.174 54.000 0.090 0.000 0.831 285 D CB -0.319 40.529 40.800 0.079 0.000 0.974 285 D HN 0.484 nan 8.370 nan 0.000 0.469 286 F N 1.925 121.869 119.950 -0.010 0.000 2.202 286 F HA -0.122 4.406 4.527 0.001 0.000 0.301 286 F C 2.060 177.822 175.800 -0.063 0.000 1.082 286 F CA 1.294 59.283 58.000 -0.018 0.000 1.313 286 F CB -0.129 38.863 39.000 -0.013 0.000 1.024 286 F HN -0.079 nan 8.300 nan 0.000 0.495 287 A N 0.509 123.442 122.820 0.188 0.000 1.968 287 A HA -0.039 4.281 4.320 0.001 0.000 0.217 287 A C 2.346 179.965 177.584 0.058 0.000 1.169 287 A CA 1.909 53.889 52.037 -0.095 0.000 0.638 287 A CB -1.237 17.398 19.000 -0.608 0.000 0.812 287 A HN 0.413 nan 8.150 nan 0.000 0.446 288 K N 0.713 121.192 120.400 0.132 0.000 2.103 288 K HA -0.161 4.159 4.320 0.001 0.000 0.207 288 K C 1.970 178.624 176.600 0.090 0.000 1.048 288 K CA 2.012 58.412 56.287 0.188 0.000 0.930 288 K CB -0.746 31.825 32.500 0.118 0.000 0.716 288 K HN 0.669 nan 8.250 nan 0.000 0.444 289 K N -0.026 120.361 120.400 -0.022 0.000 2.147 289 K HA 0.080 4.400 4.320 0.001 0.000 0.205 289 K C 0.572 177.130 176.600 -0.070 0.000 1.049 289 K CA 0.468 56.710 56.287 -0.075 0.000 0.936 289 K CB -0.411 31.996 32.500 -0.154 0.000 0.722 289 K HN 0.363 nan 8.250 nan 0.000 0.446 290 L N 3.421 124.597 121.223 -0.079 0.000 2.418 290 L HA 0.058 4.398 4.340 0.001 0.000 0.274 290 L C -1.422 175.491 176.870 0.072 0.000 1.135 290 L CA -1.278 53.557 54.840 -0.007 0.000 0.870 290 L CB 0.112 42.181 42.059 0.016 0.000 1.154 290 L HN -0.019 nan 8.230 nan 0.000 0.462 291 P HA -0.131 nan 4.420 nan 0.000 0.226 291 P C 1.394 178.703 177.300 0.015 0.000 1.153 291 P CA 1.231 64.336 63.100 0.007 0.000 0.777 291 P CB 0.317 31.997 31.700 -0.034 0.000 0.794 292 M N -1.900 117.710 119.600 0.017 0.000 2.156 292 M HA -0.065 4.415 4.480 0.001 0.000 0.264 292 M C 2.077 178.566 176.300 0.315 0.000 1.067 292 M CA 1.482 56.768 55.300 -0.024 0.000 1.131 292 M CB -0.908 31.635 32.600 -0.094 0.000 1.368 292 M HN -0.137 nan 8.290 nan 0.000 0.416 293 F N 0.113 120.157 119.950 0.157 0.000 2.451 293 F HA -0.127 4.401 4.527 0.001 0.000 0.299 293 F C 2.121 177.986 175.800 0.108 0.000 1.101 293 F CA 0.809 58.897 58.000 0.147 0.000 1.436 293 F CB -0.231 38.828 39.000 0.098 0.000 1.074 293 F HN 0.107 nan 8.300 nan 0.000 0.553 294 C N -0.113 119.169 119.300 -0.030 0.000 2.551 294 C HA 0.070 4.530 4.460 0.001 0.000 0.277 294 C C 2.523 177.475 174.990 -0.064 0.000 1.349 294 C CA 0.107 59.050 59.018 -0.125 0.000 1.750 294 C CB -0.834 26.882 27.740 -0.040 0.000 2.058 294 C HN 0.313 nan 8.230 nan 0.000 0.518 295 E N 0.969 121.194 120.200 0.041 0.000 2.472 295 E HA 0.037 4.388 4.350 0.001 0.000 0.200 295 E C 0.284 176.901 176.600 0.028 0.000 1.046 295 E CA 0.557 57.000 56.400 0.072 0.000 0.871 295 E CB -0.082 29.739 29.700 0.202 0.000 0.806 295 E HN 0.636 nan 8.360 nan 0.000 0.533 296 L N 0.791 121.995 121.223 -0.032 0.000 2.360 296 L HA 0.334 4.674 4.340 0.001 0.000 0.271 296 L C -2.070 174.735 176.870 -0.109 0.000 1.057 296 L CA -2.208 52.593 54.840 -0.065 0.000 0.803 296 L CB 0.688 42.710 42.059 -0.063 0.000 1.207 296 L HN -0.242 nan 8.230 nan 0.000 0.445 297 P HA -0.074 nan 4.420 nan 0.000 0.271 297 P C 0.489 177.740 177.300 -0.082 0.000 1.238 297 P CA -0.299 62.760 63.100 -0.068 0.000 0.794 297 P CB 0.478 32.151 31.700 -0.045 0.000 0.959 298 C N 1.526 120.789 119.300 -0.061 0.000 2.429 298 C HA -0.145 4.315 4.460 0.001 0.000 0.277 298 C C 2.229 177.199 174.990 -0.034 0.000 1.262 298 C CA 1.508 60.494 59.018 -0.053 0.000 1.733 298 C CB -1.736 25.984 27.740 -0.032 0.000 2.010 298 C HN 0.645 nan 8.230 nan 0.000 0.483 299 E N 1.425 121.610 120.200 -0.025 0.000 2.005 299 E HA -0.262 4.089 4.350 0.001 0.000 0.198 299 E C 1.567 178.167 176.600 0.000 0.000 1.010 299 E CA 2.047 58.441 56.400 -0.011 0.000 0.825 299 E CB -1.010 28.683 29.700 -0.011 0.000 0.769 299 E HN 0.554 nan 8.360 nan 0.000 0.456 300 D N 1.244 121.641 120.400 -0.004 0.000 2.133 300 D HA -0.176 4.465 4.640 0.001 0.000 0.195 300 D C 2.189 178.525 176.300 0.060 0.000 0.997 300 D CA 1.451 55.463 54.000 0.019 0.000 0.840 300 D CB -0.414 40.390 40.800 0.006 0.000 0.947 300 D HN 0.330 nan 8.370 nan 0.000 0.452 301 Q N -0.113 119.694 119.800 0.011 0.000 2.077 301 Q HA -0.147 4.194 4.340 0.001 0.000 0.206 301 Q C 2.454 178.588 176.000 0.224 0.000 0.989 301 Q CA 0.932 56.786 55.803 0.084 0.000 0.853 301 Q CB -0.116 28.518 28.738 -0.175 0.000 0.907 301 Q HN 0.397 nan 8.270 nan 0.000 0.418 302 I N 0.393 121.021 120.570 0.097 0.000 2.179 302 I HA -0.288 3.882 4.170 0.001 0.000 0.242 302 I C 2.320 178.462 176.117 0.042 0.000 1.088 302 I CA 1.066 62.407 61.300 0.067 0.000 1.357 302 I CB -0.395 37.620 38.000 0.024 0.000 1.051 302 I HN 0.241 nan 8.210 nan 0.000 0.409 303 I N 0.399 120.992 120.570 0.037 0.000 2.091 303 I HA -0.360 3.810 4.170 0.001 0.000 0.239 303 I C 2.592 178.724 176.117 0.025 0.000 1.061 303 I CA 1.550 62.862 61.300 0.021 0.000 1.317 303 I CB -0.379 37.635 38.000 0.024 0.000 1.031 303 I HN 0.200 nan 8.210 nan 0.000 0.401 304 L N 0.276 121.540 121.223 0.069 0.000 2.051 304 L HA -0.255 4.085 4.340 0.001 0.000 0.214 304 L C 2.350 179.214 176.870 -0.010 0.000 1.076 304 L CA 1.939 56.818 54.840 0.064 0.000 0.758 304 L CB -0.680 41.493 42.059 0.190 0.000 0.890 304 L HN 0.218 nan 8.230 nan 0.000 0.433 305 L N -1.602 119.621 121.223 0.001 0.000 2.179 305 L HA -0.171 4.170 4.340 0.001 0.000 0.208 305 L C 2.464 179.257 176.870 -0.127 0.000 1.096 305 L CA 0.887 55.673 54.840 -0.090 0.000 0.779 305 L CB -0.488 41.537 42.059 -0.058 0.000 0.922 305 L HN 0.247 nan 8.230 nan 0.000 0.443 306 K N 0.287 120.623 120.400 -0.108 0.000 2.025 306 K HA -0.086 4.235 4.320 0.001 0.000 0.207 306 K C 2.182 178.721 176.600 -0.102 0.000 1.049 306 K CA 1.310 57.502 56.287 -0.158 0.000 0.933 306 K CB -0.531 31.897 32.500 -0.121 0.000 0.714 306 K HN 0.341 nan 8.250 nan 0.000 0.438 307 G N 1.817 110.581 108.800 -0.060 0.000 2.491 307 G HA2 -0.343 3.617 3.960 0.001 0.000 0.218 307 G HA3 -0.343 3.617 3.960 0.001 0.000 0.218 307 G C 1.881 176.744 174.900 -0.061 0.000 1.180 307 G CA 1.397 46.473 45.100 -0.040 0.000 0.774 307 G HN 0.564 nan 8.290 nan 0.000 0.562 308 C N -0.971 118.270 119.300 -0.099 0.000 2.594 308 C HA 0.254 4.715 4.460 0.001 0.000 0.265 308 C C 2.727 177.614 174.990 -0.171 0.000 1.351 308 C CA -0.111 58.823 59.018 -0.140 0.000 1.744 308 C CB -1.603 26.033 27.740 -0.173 0.000 1.890 308 C HN 0.505 nan 8.230 nan 0.000 0.551 309 C N 1.544 120.746 119.300 -0.163 0.000 2.388 309 C HA -0.177 4.283 4.460 0.001 0.000 0.277 309 C C 2.794 177.696 174.990 -0.146 0.000 1.210 309 C CA 2.254 61.164 59.018 -0.180 0.000 1.743 309 C CB -1.283 26.316 27.740 -0.236 0.000 2.047 309 C HN 0.685 nan 8.230 nan 0.000 0.458 310 M N 1.313 120.880 119.600 -0.054 0.000 2.213 310 M HA -0.089 4.391 4.480 0.001 0.000 0.263 310 M C 1.964 178.153 176.300 -0.184 0.000 1.062 310 M CA 1.843 57.065 55.300 -0.131 0.000 1.105 310 M CB -0.793 31.692 32.600 -0.192 0.000 1.385 310 M HN 0.541 nan 8.290 nan 0.000 0.417 311 E N -0.343 119.758 120.200 -0.165 0.000 2.051 311 E HA -0.216 4.134 4.350 0.001 0.000 0.192 311 E C 1.998 178.430 176.600 -0.281 0.000 0.991 311 E CA 1.753 58.038 56.400 -0.192 0.000 0.799 311 E CB -0.522 29.079 29.700 -0.165 0.000 0.748 311 E HN 0.493 nan 8.360 nan 0.000 0.449 312 I N 1.092 121.448 120.570 -0.356 0.000 2.202 312 I HA -0.254 3.917 4.170 0.001 0.000 0.242 312 I C 2.534 178.201 176.117 -0.750 0.000 1.091 312 I CA 1.270 62.222 61.300 -0.580 0.000 1.368 312 I CB -0.187 37.447 38.000 -0.611 0.000 1.058 312 I HN 0.078 nan 8.210 nan 0.000 0.410 313 M N -0.391 118.916 119.600 -0.489 0.000 2.267 313 M HA -0.209 4.271 4.480 0.001 0.000 0.263 313 M C 2.325 178.461 176.300 -0.274 0.000 1.063 313 M CA 1.445 56.544 55.300 -0.336 0.000 1.090 313 M CB -0.589 31.903 32.600 -0.180 0.000 1.392 313 M HN 0.198 nan 8.290 nan 0.000 0.422 314 S N 0.929 116.460 115.700 -0.282 0.000 2.355 314 S HA -0.113 4.357 4.470 0.001 0.000 0.222 314 S C 1.749 176.217 174.600 -0.219 0.000 1.031 314 S CA 1.018 59.080 58.200 -0.229 0.000 0.993 314 S CB -0.405 62.670 63.200 -0.209 0.000 0.859 314 S HN 0.322 nan 8.310 nan 0.000 0.453 315 L N 2.245 123.319 121.223 -0.247 0.000 1.994 315 L HA -0.108 4.232 4.340 0.001 0.000 0.208 315 L C 2.030 178.841 176.870 -0.098 0.000 1.071 315 L CA 1.892 56.616 54.840 -0.193 0.000 0.745 315 L CB -1.332 40.589 42.059 -0.229 0.000 0.892 315 L HN 0.418 nan 8.230 nan 0.000 0.431 316 H N -1.144 117.794 119.070 -0.220 0.000 2.394 316 H HA -0.206 4.350 4.556 0.001 0.000 0.297 316 H C 2.004 177.176 175.328 -0.259 0.000 1.113 316 H CA 0.844 56.762 56.048 -0.216 0.000 1.277 316 H CB 0.041 29.688 29.762 -0.192 0.000 1.370 316 H HN 0.560 nan 8.280 nan 0.000 0.506 317 A N 0.869 123.613 122.820 -0.127 0.000 1.874 317 A HA 0.041 4.361 4.320 0.001 0.000 0.214 317 A C 2.540 179.964 177.584 -0.267 0.000 1.189 317 A CA 1.075 52.980 52.037 -0.220 0.000 0.615 317 A CB -0.627 18.238 19.000 -0.225 0.000 0.830 317 A HN 0.429 nan 8.150 nan 0.000 0.443 318 A N 0.015 122.693 122.820 -0.236 0.000 1.968 318 A HA 0.081 4.401 4.320 0.001 0.000 0.217 318 A C 2.223 179.713 177.584 -0.155 0.000 1.169 318 A CA 1.743 53.641 52.037 -0.232 0.000 0.638 318 A CB -1.071 17.788 19.000 -0.235 0.000 0.812 318 A HN 1.047 nan 8.150 nan 0.000 0.446 319 V N -2.307 117.520 119.914 -0.145 0.000 2.515 319 V HA -0.047 4.073 4.120 0.001 0.000 0.250 319 V C 1.436 177.429 176.094 -0.168 0.000 1.058 319 V CA 1.481 63.725 62.300 -0.092 0.000 1.064 319 V CB -0.884 30.898 31.823 -0.067 0.000 0.675 319 V HN 0.451 nan 8.190 nan 0.000 0.461 320 R N 0.408 120.685 120.500 -0.372 0.000 4.394 320 R HA 0.284 4.624 4.340 0.001 0.000 0.257 320 R C -0.630 175.428 176.300 -0.403 0.000 1.727 320 R CA -0.335 55.308 56.100 -0.763 0.000 1.497 320 R CB -0.229 29.381 30.300 -1.150 0.000 1.406 320 R HN 0.685 nan 8.270 nan 0.000 0.745 321 Y N 0.381 120.553 120.300 -0.214 0.000 2.335 321 Y HA 0.269 4.820 4.550 0.001 0.000 0.339 321 Y C -0.511 175.432 175.900 0.072 0.000 0.987 321 Y CA -1.031 57.003 58.100 -0.110 0.000 1.140 321 Y CB 0.798 39.174 38.460 -0.141 0.000 1.173 321 Y HN 0.289 nan 8.280 nan 0.000 0.486 322 D N 8.243 128.350 120.400 -0.487 0.000 2.412 322 D HA 0.247 4.888 4.640 0.001 0.000 0.224 322 D C -2.097 173.761 176.300 -0.736 0.000 1.093 322 D CA -1.905 51.866 54.000 -0.381 0.000 0.850 322 D CB 0.954 41.707 40.800 -0.078 0.000 1.046 322 D HN 0.545 nan 8.370 nan 0.000 0.507 323 P HA -0.183 nan 4.420 nan 0.000 0.221 323 P C 1.075 178.316 177.300 -0.099 0.000 1.145 323 P CA 0.618 63.525 63.100 -0.323 0.000 0.795 323 P CB 0.656 32.360 31.700 0.006 0.000 0.775 324 E N 1.472 121.619 120.200 -0.087 0.000 1.987 324 E HA -0.112 4.238 4.350 0.001 0.000 0.200 324 E C 2.029 178.642 176.600 0.023 0.000 0.990 324 E CA 1.865 58.262 56.400 -0.005 0.000 0.859 324 E CB -0.883 28.822 29.700 0.008 0.000 0.805 324 E HN 0.208 nan 8.360 nan 0.000 0.499 325 S N 0.575 116.302 115.700 0.045 0.000 2.595 325 S HA -0.069 4.401 4.470 0.001 0.000 0.235 325 S C 0.256 174.900 174.600 0.073 0.000 0.974 325 S CA 0.871 59.137 58.200 0.111 0.000 0.942 325 S CB -0.437 62.888 63.200 0.208 0.000 0.766 325 S HN 0.381 nan 8.310 nan 0.000 0.536 326 E N 1.360 121.569 120.200 0.014 0.000 2.228 326 E HA -0.178 4.172 4.350 0.001 0.000 0.213 326 E C 0.099 176.808 176.600 0.183 0.000 1.282 326 E CA 0.783 57.236 56.400 0.088 0.000 0.707 326 E CB -1.985 27.812 29.700 0.162 0.000 1.150 326 E HN 0.850 nan 8.360 nan 0.000 0.362 327 T N -2.427 112.168 114.554 0.068 0.000 2.887 327 T HA 0.747 5.097 4.350 0.001 0.000 0.292 327 T C -0.246 174.486 174.700 0.052 0.000 1.087 327 T CA -1.021 61.172 62.100 0.155 0.000 1.009 327 T CB 1.778 70.619 68.868 -0.044 0.000 1.203 327 T HN 0.113 nan 8.240 nan 0.000 0.518 328 L N 1.060 122.269 121.223 -0.023 0.000 2.334 328 L HA 0.588 4.929 4.340 0.001 0.000 0.273 328 L C -0.068 176.712 176.870 -0.151 0.000 1.013 328 L CA -0.945 53.772 54.840 -0.206 0.000 0.816 328 L CB 2.381 44.133 42.059 -0.512 0.000 1.278 328 L HN 0.807 nan 8.230 nan 0.000 0.431 329 T N 3.769 118.192 114.554 -0.218 0.000 2.756 329 T HA 0.484 4.835 4.350 0.001 0.000 0.290 329 T C -0.131 174.457 174.700 -0.188 0.000 0.985 329 T CA -0.422 61.579 62.100 -0.165 0.000 0.955 329 T CB 0.482 69.290 68.868 -0.101 0.000 0.930 329 T HN 0.241 nan 8.240 nan 0.000 0.451 330 L N 3.733 124.894 121.223 -0.104 0.000 2.326 330 L HA 0.389 4.729 4.340 0.001 0.000 0.278 330 L C 1.252 178.083 176.870 -0.066 0.000 1.092 330 L CA -0.699 54.085 54.840 -0.094 0.000 0.810 330 L CB 0.111 42.137 42.059 -0.055 0.000 1.153 330 L HN 0.703 nan 8.230 nan 0.000 0.439 331 N N 2.234 120.889 118.700 -0.075 0.000 2.678 331 N HA -0.237 4.504 4.740 0.001 0.000 0.249 331 N C 0.946 176.422 175.510 -0.057 0.000 1.119 331 N CA 1.206 54.224 53.050 -0.054 0.000 0.718 331 N CB -0.710 37.763 38.487 -0.024 0.000 1.060 331 N HN 1.095 nan 8.380 nan 0.000 0.552 332 G N -1.871 106.875 108.800 -0.090 0.000 2.186 332 G HA2 -0.376 3.584 3.960 0.001 0.000 0.266 332 G HA3 -0.376 3.584 3.960 0.001 0.000 0.266 332 G C 0.661 175.579 174.900 0.029 0.000 0.982 332 G CA 1.195 46.266 45.100 -0.050 0.000 0.670 332 G HN 0.705 nan 8.290 nan 0.000 0.533 333 E N -1.375 118.838 120.200 0.022 0.000 2.476 333 E HA 0.334 4.684 4.350 0.001 0.000 0.193 333 E C 1.334 177.964 176.600 0.051 0.000 0.966 333 E CA -0.347 56.080 56.400 0.044 0.000 1.114 333 E CB 0.203 29.918 29.700 0.024 0.000 1.151 333 E HN 0.447 nan 8.360 nan 0.000 0.487 334 M N 1.806 121.423 119.600 0.029 0.000 2.216 334 M HA 0.411 4.891 4.480 0.001 0.000 0.356 334 M C -1.307 175.006 176.300 0.022 0.000 1.205 334 M CA -0.281 55.040 55.300 0.036 0.000 1.122 334 M CB 1.042 33.672 32.600 0.049 0.000 1.571 334 M HN 0.077 nan 8.290 nan 0.000 0.464 335 A N 5.486 128.297 122.820 -0.015 0.000 2.287 335 A HA 0.674 4.995 4.320 0.001 0.000 0.317 335 A C -0.919 176.633 177.584 -0.052 0.000 1.220 335 A CA -0.646 51.320 52.037 -0.118 0.000 0.835 335 A CB 0.695 19.435 19.000 -0.434 0.000 1.180 335 A HN 0.818 nan 8.150 nan 0.000 0.500 336 V N 0.443 120.390 119.914 0.055 0.000 3.001 336 V HA 0.909 5.030 4.120 0.001 0.000 0.314 336 V C 0.156 176.387 176.094 0.228 0.000 1.099 336 V CA -0.301 62.101 62.300 0.171 0.000 0.989 336 V CB 1.269 33.274 31.823 0.303 0.000 1.040 336 V HN 0.996 nan 8.190 nan 0.000 0.434 337 T N -0.298 114.369 114.554 0.187 0.000 2.824 337 T HA 0.390 4.740 4.350 0.001 0.000 0.277 337 T C 1.011 175.629 174.700 -0.136 0.000 0.975 337 T CA 0.112 62.286 62.100 0.123 0.000 0.966 337 T CB 1.300 70.200 68.868 0.054 0.000 1.054 337 T HN 0.969 nan 8.240 nan 0.000 0.533 338 R N 0.187 120.254 120.500 -0.722 0.000 2.105 338 R HA -0.074 4.266 4.340 0.001 0.000 0.239 338 R C 2.381 178.414 176.300 -0.444 0.000 1.135 338 R CA 1.830 57.162 56.100 -1.280 0.000 0.967 338 R CB -1.181 28.452 30.300 -1.111 0.000 0.861 338 R HN 0.850 nan 8.270 nan 0.000 0.442 339 G N 0.154 108.821 108.800 -0.222 0.000 2.402 339 G HA2 -0.254 3.707 3.960 0.001 0.000 0.216 339 G HA3 -0.254 3.707 3.960 0.001 0.000 0.216 339 G C 1.233 176.138 174.900 0.008 0.000 1.162 339 G CA 0.454 45.504 45.100 -0.084 0.000 0.777 339 G HN 0.410 nan 8.290 nan 0.000 0.539 340 Q N -0.784 119.054 119.800 0.062 0.000 2.119 340 Q HA 0.046 4.386 4.340 0.001 0.000 0.201 340 Q C 2.415 178.615 176.000 0.334 0.000 0.972 340 Q CA 0.728 56.646 55.803 0.191 0.000 0.847 340 Q CB -0.153 28.725 28.738 0.232 0.000 0.903 340 Q HN 0.399 nan 8.270 nan 0.000 0.433 341 L N 0.827 122.184 121.223 0.223 0.000 2.179 341 L HA -0.078 4.263 4.340 0.001 0.000 0.208 341 L C 1.989 178.917 176.870 0.097 0.000 1.096 341 L CA 1.601 56.513 54.840 0.121 0.000 0.779 341 L CB -0.240 41.879 42.059 0.101 0.000 0.922 341 L HN -0.014 nan 8.230 nan 0.000 0.443 342 K N -0.253 120.178 120.400 0.051 0.000 1.964 342 K HA -0.159 4.161 4.320 0.001 0.000 0.218 342 K C 1.685 178.332 176.600 0.078 0.000 1.043 342 K CA 1.752 58.055 56.287 0.028 0.000 0.966 342 K CB -0.175 32.307 32.500 -0.029 0.000 0.739 342 K HN 0.293 nan 8.250 nan 0.000 0.443 343 N N 0.220 118.965 118.700 0.075 0.000 2.586 343 N HA -0.130 4.610 4.740 0.001 0.000 0.191 343 N C 1.413 177.008 175.510 0.141 0.000 1.085 343 N CA 1.158 54.255 53.050 0.078 0.000 0.921 343 N CB -0.345 38.172 38.487 0.050 0.000 0.954 343 N HN 0.451 nan 8.380 nan 0.000 0.448 344 G N -0.676 108.295 108.800 0.284 0.000 2.712 344 G HA2 0.247 4.207 3.960 0.001 0.000 0.212 344 G HA3 0.247 4.207 3.960 0.001 0.000 0.212 344 G C 0.902 176.066 174.900 0.440 0.000 1.142 344 G CA 0.547 45.925 45.100 0.464 0.000 0.789 344 G HN 0.473 nan 8.290 nan 0.000 0.535 345 G N -0.683 108.273 108.800 0.261 0.000 2.240 345 G HA2 -0.142 3.818 3.960 0.001 0.000 0.181 345 G HA3 -0.142 3.818 3.960 0.001 0.000 0.181 345 G C 0.704 175.676 174.900 0.120 0.000 1.028 345 G CA 0.091 45.299 45.100 0.180 0.000 0.760 345 G HN 0.280 nan 8.290 nan 0.000 0.508 346 L N 0.012 121.284 121.223 0.082 0.000 2.840 346 L HA 0.419 4.759 4.340 0.001 0.000 0.249 346 L C 2.077 178.938 176.870 -0.015 0.000 1.119 346 L CA 0.488 55.351 54.840 0.039 0.000 0.930 346 L CB 0.095 42.180 42.059 0.043 0.000 1.295 346 L HN 0.668 nan 8.230 nan 0.000 0.534 347 G N 1.247 110.037 108.800 -0.017 0.000 2.627 347 G HA2 -0.442 3.519 3.960 0.001 0.000 0.312 347 G HA3 -0.442 3.519 3.960 0.001 0.000 0.312 347 G C 1.030 175.903 174.900 -0.045 0.000 1.299 347 G CA 0.730 45.801 45.100 -0.048 0.000 0.989 347 G HN 0.066 nan 8.290 nan 0.000 0.547 348 V N 0.344 120.220 119.914 -0.064 0.000 2.363 348 V HA -0.248 3.872 4.120 0.001 0.000 0.254 348 V C 3.088 179.165 176.094 -0.028 0.000 1.074 348 V CA 3.421 65.691 62.300 -0.050 0.000 1.069 348 V CB -0.650 31.137 31.823 -0.060 0.000 0.659 348 V HN 0.924 nan 8.190 nan 0.000 0.455 349 V N -0.048 119.854 119.914 -0.019 0.000 2.287 349 V HA -0.271 3.850 4.120 0.001 0.000 0.248 349 V C 2.740 178.848 176.094 0.024 0.000 1.053 349 V CA 2.583 64.885 62.300 0.004 0.000 1.027 349 V CB -0.956 30.887 31.823 0.033 0.000 0.646 349 V HN 0.787 nan 8.190 nan 0.000 0.447 350 S N -0.093 115.632 115.700 0.041 0.000 2.387 350 S HA -0.279 4.191 4.470 0.001 0.000 0.230 350 S C 1.658 176.357 174.600 0.165 0.000 1.035 350 S CA 2.134 60.409 58.200 0.124 0.000 1.014 350 S CB -0.490 62.751 63.200 0.068 0.000 0.836 350 S HN 0.681 nan 8.310 nan 0.000 0.466 351 D N 0.966 121.390 120.400 0.040 0.000 2.234 351 D HA 0.159 4.799 4.640 0.001 0.000 0.205 351 D C 2.171 178.498 176.300 0.044 0.000 0.962 351 D CA 1.101 55.115 54.000 0.022 0.000 0.855 351 D CB -0.544 40.238 40.800 -0.031 0.000 0.951 351 D HN 0.537 nan 8.370 nan 0.000 0.500 352 A N 0.630 123.461 122.820 0.018 0.000 1.929 352 A HA -0.039 4.281 4.320 0.001 0.000 0.216 352 A C 2.276 179.834 177.584 -0.043 0.000 1.176 352 A CA 0.556 52.580 52.037 -0.021 0.000 0.628 352 A CB -0.465 18.515 19.000 -0.033 0.000 0.816 352 A HN 0.151 nan 8.150 nan 0.000 0.444 353 I N -2.039 118.516 120.570 -0.024 0.000 2.286 353 I HA -0.186 3.985 4.170 0.001 0.000 0.245 353 I C 2.268 178.284 176.117 -0.167 0.000 1.104 353 I CA 1.171 62.410 61.300 -0.103 0.000 1.397 353 I CB -0.429 37.503 38.000 -0.114 0.000 1.072 353 I HN 0.256 nan 8.210 nan 0.000 0.417 354 F N 1.644 121.501 119.950 -0.155 0.000 2.084 354 F HA -0.222 4.305 4.527 0.001 0.000 0.296 354 F C 2.268 177.897 175.800 -0.285 0.000 1.111 354 F CA 1.743 59.621 58.000 -0.204 0.000 1.224 354 F CB -0.511 38.417 39.000 -0.120 0.000 0.991 354 F HN 0.044 nan 8.300 nan 0.000 0.471 355 D N -0.052 120.344 120.400 -0.005 0.000 2.182 355 D HA -0.169 4.472 4.640 0.001 0.000 0.201 355 D C 2.135 178.334 176.300 -0.169 0.000 0.986 355 D CA 0.850 54.796 54.000 -0.090 0.000 0.847 355 D CB -0.469 40.299 40.800 -0.052 0.000 0.942 355 D HN 0.154 nan 8.370 nan 0.000 0.467 356 L N 0.496 121.607 121.223 -0.186 0.000 2.005 356 L HA 0.060 4.400 4.340 0.001 0.000 0.207 356 L C 2.149 178.852 176.870 -0.278 0.000 1.072 356 L CA 2.254 56.960 54.840 -0.223 0.000 0.744 356 L CB -1.150 40.782 42.059 -0.212 0.000 0.895 356 L HN 0.057 nan 8.230 nan 0.000 0.433 357 G N 0.789 109.387 108.800 -0.336 0.000 2.628 357 G HA2 -0.386 3.575 3.960 0.001 0.000 0.217 357 G HA3 -0.386 3.575 3.960 0.001 0.000 0.217 357 G C 1.474 176.123 174.900 -0.419 0.000 1.240 357 G CA 1.699 46.566 45.100 -0.387 0.000 0.792 357 G HN 0.599 nan 8.290 nan 0.000 0.593 358 M N 0.589 119.815 119.600 -0.624 0.000 2.623 358 M HA 0.073 4.554 4.480 0.001 0.000 0.258 358 M C 2.262 178.503 176.300 -0.099 0.000 1.067 358 M CA 1.649 56.746 55.300 -0.338 0.000 1.068 358 M CB -0.270 32.163 32.600 -0.277 0.000 1.409 358 M HN 0.245 nan 8.290 nan 0.000 0.504 359 S N 0.957 116.571 115.700 -0.142 0.000 2.456 359 S HA 0.216 4.686 4.470 0.001 0.000 0.224 359 S C 1.718 176.253 174.600 -0.109 0.000 1.035 359 S CA -0.025 58.121 58.200 -0.090 0.000 0.940 359 S CB 0.070 63.173 63.200 -0.163 0.000 0.799 359 S HN 0.560 nan 8.310 nan 0.000 0.508 360 L N 2.219 123.314 121.223 -0.212 0.000 2.313 360 L HA 0.070 4.410 4.340 0.001 0.000 0.214 360 L C 1.965 178.880 176.870 0.075 0.000 1.119 360 L CA 0.946 55.661 54.840 -0.208 0.000 0.809 360 L CB -0.580 41.346 42.059 -0.221 0.000 0.933 360 L HN 0.411 nan 8.230 nan 0.000 0.449 361 S N -1.839 113.924 115.700 0.105 0.000 2.981 361 S HA 0.004 4.474 4.470 0.001 0.000 0.235 361 S C 1.144 175.877 174.600 0.222 0.000 0.983 361 S CA 0.536 58.850 58.200 0.190 0.000 1.051 361 S CB -0.126 63.214 63.200 0.233 0.000 0.814 361 S HN 0.324 nan 8.310 nan 0.000 0.518 362 S N -0.784 115.094 115.700 0.297 0.000 2.648 362 S HA 0.347 4.818 4.470 0.001 0.000 0.270 362 S C 0.751 175.601 174.600 0.418 0.000 1.082 362 S CA -0.514 57.878 58.200 0.321 0.000 1.116 362 S CB -0.268 63.112 63.200 0.300 0.000 1.040 362 S HN 0.575 nan 8.310 nan 0.000 0.572 363 F N 2.716 122.763 119.950 0.161 0.000 2.407 363 F HA 0.151 4.678 4.527 0.001 0.000 0.299 363 F C 0.826 176.842 175.800 0.360 0.000 1.097 363 F CA 0.139 58.288 58.000 0.249 0.000 1.422 363 F CB -0.161 38.901 39.000 0.104 0.000 1.067 363 F HN 0.103 nan 8.300 nan 0.000 0.539 364 N N 2.042 121.014 118.700 0.454 0.000 2.705 364 N HA -0.200 4.541 4.740 0.001 0.000 0.255 364 N C -0.379 175.385 175.510 0.424 0.000 1.008 364 N CA 0.335 53.609 53.050 0.373 0.000 0.742 364 N CB -1.342 37.336 38.487 0.319 0.000 0.906 364 N HN 0.267 nan 8.380 nan 0.000 0.541 365 L N 0.289 121.758 121.223 0.410 0.000 2.476 365 L HA 0.090 4.430 4.340 0.001 0.000 0.264 365 L C 1.067 178.128 176.870 0.318 0.000 1.224 365 L CA 0.099 55.187 54.840 0.412 0.000 0.821 365 L CB 0.283 42.551 42.059 0.347 0.000 1.101 365 L HN 0.255 nan 8.230 nan 0.000 0.488 366 D N -2.028 118.562 120.400 0.315 0.000 2.450 366 D HA 0.173 4.814 4.640 0.001 0.000 0.238 366 D C 0.161 176.590 176.300 0.216 0.000 1.020 366 D CA -0.692 53.461 54.000 0.255 0.000 1.010 366 D CB 0.816 41.786 40.800 0.283 0.000 1.342 366 D HN 0.336 nan 8.370 nan 0.000 0.530 367 D N -0.122 120.395 120.400 0.195 0.000 2.191 367 D HA -0.173 4.467 4.640 0.001 0.000 0.195 367 D C 1.584 177.990 176.300 0.176 0.000 1.003 367 D CA 1.875 56.012 54.000 0.229 0.000 0.867 367 D CB -0.382 40.495 40.800 0.128 0.000 0.926 367 D HN 0.537 nan 8.370 nan 0.000 0.450 368 T N 0.837 115.413 114.554 0.036 0.000 2.812 368 T HA -0.087 4.263 4.350 0.001 0.000 0.264 368 T C 1.844 176.371 174.700 -0.287 0.000 1.042 368 T CA 1.053 63.031 62.100 -0.204 0.000 1.140 368 T CB -0.105 68.436 68.868 -0.546 0.000 0.870 368 T HN 0.331 nan 8.240 nan 0.000 0.445 369 E N 0.851 120.987 120.200 -0.106 0.000 2.031 369 E HA -0.082 4.268 4.350 0.001 0.000 0.193 369 E C 2.364 178.934 176.600 -0.050 0.000 0.994 369 E CA 0.981 57.373 56.400 -0.014 0.000 0.800 369 E CB -0.413 29.543 29.700 0.427 0.000 0.752 369 E HN 0.190 nan 8.360 nan 0.000 0.447 370 V N 1.526 121.449 119.914 0.014 0.000 2.453 370 V HA -0.305 3.815 4.120 0.001 0.000 0.252 370 V C 2.248 178.157 176.094 -0.309 0.000 1.068 370 V CA 1.904 64.138 62.300 -0.110 0.000 1.070 370 V CB -0.730 31.045 31.823 -0.081 0.000 0.664 370 V HN 0.349 nan 8.190 nan 0.000 0.461 371 A N -0.459 122.210 122.820 -0.252 0.000 1.874 371 A HA -0.040 4.281 4.320 0.001 0.000 0.214 371 A C 2.170 179.637 177.584 -0.196 0.000 1.189 371 A CA 1.353 53.282 52.037 -0.180 0.000 0.615 371 A CB -0.432 18.629 19.000 0.102 0.000 0.830 371 A HN 0.467 nan 8.150 nan 0.000 0.443 372 L N -0.910 120.112 121.223 -0.334 0.000 2.093 372 L HA -0.158 4.182 4.340 0.001 0.000 0.208 372 L C 2.477 179.170 176.870 -0.295 0.000 1.085 372 L CA 0.635 55.232 54.840 -0.405 0.000 0.755 372 L CB -0.538 40.993 42.059 -0.879 0.000 0.904 372 L HN 0.338 nan 8.230 nan 0.000 0.435 373 L N -0.052 121.033 121.223 -0.230 0.000 1.963 373 L HA -0.334 4.006 4.340 0.001 0.000 0.220 373 L C 2.713 179.484 176.870 -0.165 0.000 1.076 373 L CA 1.954 56.818 54.840 0.040 0.000 0.772 373 L CB -0.792 41.301 42.059 0.056 0.000 0.892 373 L HN 0.308 nan 8.230 nan 0.000 0.435 374 Q N -1.376 118.228 119.800 -0.325 0.000 2.133 374 Q HA -0.285 4.055 4.340 0.001 0.000 0.208 374 Q C 2.146 177.891 176.000 -0.425 0.000 0.991 374 Q CA 1.866 57.369 55.803 -0.500 0.000 0.867 374 Q CB -0.451 27.736 28.738 -0.918 0.000 0.911 374 Q HN 0.689 nan 8.270 nan 0.000 0.417 375 A N 0.378 122.984 122.820 -0.357 0.000 1.873 375 A HA -0.120 4.201 4.320 0.001 0.000 0.215 375 A C 2.376 179.686 177.584 -0.457 0.000 1.186 375 A CA 1.318 53.044 52.037 -0.517 0.000 0.616 375 A CB -0.704 17.688 19.000 -1.013 0.000 0.823 375 A HN 0.206 nan 8.150 nan 0.000 0.442 376 V N 0.432 120.207 119.914 -0.232 0.000 2.287 376 V HA -0.294 3.826 4.120 0.001 0.000 0.248 376 V C 2.594 178.641 176.094 -0.078 0.000 1.053 376 V CA 2.037 64.307 62.300 -0.049 0.000 1.027 376 V CB -0.907 30.984 31.823 0.114 0.000 0.646 376 V HN 0.572 nan 8.190 nan 0.000 0.447 377 L N -0.817 120.330 121.223 -0.126 0.000 1.990 377 L HA -0.250 4.091 4.340 0.001 0.000 0.213 377 L C 2.500 179.291 176.870 -0.131 0.000 1.072 377 L CA 1.674 56.431 54.840 -0.138 0.000 0.755 377 L CB -0.752 41.190 42.059 -0.195 0.000 0.889 377 L HN 0.353 nan 8.230 nan 0.000 0.432 378 L N -0.794 120.325 121.223 -0.174 0.000 2.056 378 L HA -0.112 4.229 4.340 0.001 0.000 0.207 378 L C 1.770 178.609 176.870 -0.051 0.000 1.078 378 L CA 1.700 56.450 54.840 -0.150 0.000 0.749 378 L CB -0.351 41.589 42.059 -0.198 0.000 0.901 378 L HN 0.186 nan 8.230 nan 0.000 0.433 379 M N 0.633 120.219 119.600 -0.023 0.000 3.607 379 M HA 0.128 4.608 4.480 0.001 0.000 0.206 379 M C 0.231 176.579 176.300 0.081 0.000 1.314 379 M CA 0.252 55.610 55.300 0.098 0.000 1.526 379 M CB -1.242 31.489 32.600 0.219 0.000 1.101 379 M HN 0.107 nan 8.290 nan 0.000 0.539 380 S N 0.794 116.516 115.700 0.036 0.000 2.422 380 S HA 0.124 4.594 4.470 0.001 0.000 0.283 380 S C 1.264 175.881 174.600 0.028 0.000 1.163 380 S CA -0.374 57.841 58.200 0.026 0.000 1.054 380 S CB 0.512 63.711 63.200 -0.002 0.000 0.967 380 S HN 0.597 nan 8.310 nan 0.000 0.499 381 S N 1.715 117.433 115.700 0.030 0.000 2.660 381 S HA -0.092 4.379 4.470 0.001 0.000 0.228 381 S C 1.054 175.660 174.600 0.009 0.000 0.966 381 S CA 0.499 58.709 58.200 0.017 0.000 0.940 381 S CB -0.346 62.864 63.200 0.016 0.000 0.773 381 S HN 0.861 nan 8.310 nan 0.000 0.535 382 D N 0.755 121.160 120.400 0.008 0.000 2.366 382 D HA -0.042 4.599 4.640 0.001 0.000 0.205 382 D C 0.634 176.935 176.300 0.002 0.000 1.022 382 D CA -0.226 53.776 54.000 0.003 0.000 0.868 382 D CB -0.109 40.691 40.800 -0.001 0.000 0.953 382 D HN 0.019 nan 8.370 nan 0.000 0.514 383 R N 1.516 122.018 120.500 0.004 0.000 2.538 383 R HA 0.177 4.517 4.340 0.001 0.000 0.282 383 R C -2.249 174.054 176.300 0.004 0.000 1.009 383 R CA -1.213 54.889 56.100 0.004 0.000 1.063 383 R CB -0.644 29.660 30.300 0.005 0.000 0.945 383 R HN 0.208 nan 8.270 nan 0.000 0.414 384 P HA 0.044 nan 4.420 nan 0.000 0.267 384 P C 0.775 178.077 177.300 0.004 0.000 1.205 384 P CA 0.774 63.876 63.100 0.004 0.000 0.765 384 P CB 0.714 32.417 31.700 0.006 0.000 0.828 385 G N 2.105 110.906 108.800 0.002 0.000 2.234 385 G HA2 -0.233 3.727 3.960 0.001 0.000 0.235 385 G HA3 -0.233 3.727 3.960 0.001 0.000 0.235 385 G C 0.130 175.030 174.900 -0.001 0.000 0.997 385 G CA -0.465 44.635 45.100 0.001 0.000 0.623 385 G HN 0.463 nan 8.290 nan 0.000 0.514 386 L N 0.761 121.984 121.223 0.001 0.000 2.573 386 L HA 0.272 4.613 4.340 0.001 0.000 0.290 386 L C 1.949 178.813 176.870 -0.009 0.000 1.247 386 L CA 0.670 55.509 54.840 -0.002 0.000 0.876 386 L CB 0.555 42.613 42.059 -0.000 0.000 1.123 386 L HN 0.387 nan 8.230 nan 0.000 0.505 387 A N 2.326 125.137 122.820 -0.014 0.000 1.909 387 A HA 0.020 4.341 4.320 0.001 0.000 0.209 387 A C 0.959 178.525 177.584 -0.031 0.000 1.247 387 A CA 0.290 52.315 52.037 -0.020 0.000 0.660 387 A CB -0.115 18.872 19.000 -0.020 0.000 0.910 387 A HN 0.723 nan 8.150 nan 0.000 0.465 388 C N 1.457 120.731 119.300 -0.043 0.000 2.183 388 C HA 0.431 4.891 4.460 0.001 0.000 0.409 388 C C 1.814 176.760 174.990 -0.073 0.000 1.022 388 C CA -0.730 58.248 59.018 -0.066 0.000 1.367 388 C CB -1.467 26.218 27.740 -0.092 0.000 1.650 388 C HN 0.393 nan 8.230 nan 0.000 0.499 389 V N 2.429 122.312 119.914 -0.051 0.000 2.221 389 V HA -0.110 4.011 4.120 0.001 0.000 0.240 389 V C 2.303 178.366 176.094 -0.052 0.000 1.041 389 V CA 1.593 63.870 62.300 -0.040 0.000 0.991 389 V CB -0.397 31.412 31.823 -0.023 0.000 0.634 389 V HN 0.617 nan 8.190 nan 0.000 0.450 390 E N -0.159 120.013 120.200 -0.046 0.000 2.393 390 E HA -0.240 4.110 4.350 0.001 0.000 0.201 390 E C 2.143 178.693 176.600 -0.082 0.000 1.025 390 E CA 1.030 57.403 56.400 -0.044 0.000 0.856 390 E CB -0.321 29.361 29.700 -0.030 0.000 0.771 390 E HN 0.487 nan 8.360 nan 0.000 0.526 391 R N -0.168 120.243 120.500 -0.148 0.000 2.206 391 R HA 0.173 4.513 4.340 0.001 0.000 0.198 391 R C 2.163 178.185 176.300 -0.463 0.000 0.986 391 R CA 0.145 56.065 56.100 -0.299 0.000 1.029 391 R CB 0.232 30.327 30.300 -0.341 0.000 0.966 391 R HN 0.079 nan 8.270 nan 0.000 0.487 392 I N 0.253 120.668 120.570 -0.259 0.000 2.876 392 I HA -0.095 4.075 4.170 0.001 0.000 0.264 392 I C 1.909 178.042 176.117 0.027 0.000 1.204 392 I CA 0.790 62.011 61.300 -0.131 0.000 1.485 392 I CB -0.082 37.904 38.000 -0.023 0.000 1.103 392 I HN 0.318 nan 8.210 nan 0.000 0.446 393 E N 1.600 121.800 120.200 -0.000 0.000 2.028 393 E HA -0.252 4.098 4.350 0.001 0.000 0.191 393 E C 2.558 179.217 176.600 0.099 0.000 0.988 393 E CA 1.848 58.281 56.400 0.054 0.000 0.799 393 E CB 0.035 29.751 29.700 0.027 0.000 0.755 393 E HN 0.396 nan 8.360 nan 0.000 0.447 394 K N 0.658 121.102 120.400 0.073 0.000 2.063 394 K HA -0.196 4.124 4.320 0.001 0.000 0.208 394 K C 1.795 178.567 176.600 0.286 0.000 1.048 394 K CA 1.882 58.251 56.287 0.136 0.000 0.928 394 K CB -1.442 31.126 32.500 0.112 0.000 0.713 394 K HN 0.396 nan 8.250 nan 0.000 0.442 395 Y N 0.068 120.410 120.300 0.070 0.000 2.242 395 Y HA -0.227 4.323 4.550 0.001 0.000 0.291 395 Y C 3.024 179.052 175.900 0.213 0.000 1.137 395 Y CA 1.134 59.293 58.100 0.099 0.000 1.181 395 Y CB 0.137 38.699 38.460 0.170 0.000 0.989 395 Y HN 0.470 nan 8.280 nan 0.000 0.527 396 Q N 0.766 120.797 119.800 0.384 0.000 2.016 396 Q HA -0.206 4.134 4.340 0.001 0.000 0.200 396 Q C 1.469 177.633 176.000 0.274 0.000 0.978 396 Q CA 1.824 57.840 55.803 0.354 0.000 0.833 396 Q CB -0.028 28.843 28.738 0.222 0.000 0.895 396 Q HN 0.365 nan 8.270 nan 0.000 0.427 397 D N -0.062 120.448 120.400 0.185 0.000 2.172 397 D HA -0.150 4.490 4.640 0.001 0.000 0.196 397 D C 1.984 178.338 176.300 0.090 0.000 0.999 397 D CA 1.481 55.560 54.000 0.131 0.000 0.856 397 D CB -0.206 40.651 40.800 0.094 0.000 0.934 397 D HN 0.183 nan 8.370 nan 0.000 0.453 398 S N -0.200 115.538 115.700 0.063 0.000 2.355 398 S HA -0.086 4.384 4.470 0.001 0.000 0.222 398 S C 1.891 176.431 174.600 -0.101 0.000 1.031 398 S CA 0.541 58.694 58.200 -0.079 0.000 0.993 398 S CB -0.430 62.639 63.200 -0.217 0.000 0.859 398 S HN 0.249 nan 8.310 nan 0.000 0.453 399 F N 1.632 121.612 119.950 0.049 0.000 2.134 399 F HA -0.048 4.479 4.527 0.001 0.000 0.299 399 F C 2.064 177.934 175.800 0.118 0.000 1.097 399 F CA 0.781 58.815 58.000 0.056 0.000 1.264 399 F CB -0.522 38.529 39.000 0.086 0.000 1.001 399 F HN 0.101 nan 8.300 nan 0.000 0.479 400 L N -0.730 120.699 121.223 0.343 0.000 2.012 400 L HA -0.254 4.086 4.340 0.001 0.000 0.210 400 L C 2.405 179.316 176.870 0.068 0.000 1.073 400 L CA 0.893 55.939 54.840 0.344 0.000 0.748 400 L CB -0.782 41.469 42.059 0.321 0.000 0.891 400 L HN 0.160 nan 8.230 nan 0.000 0.431 401 L N 0.018 121.203 121.223 -0.063 0.000 2.046 401 L HA -0.144 4.197 4.340 0.001 0.000 0.208 401 L C 2.558 179.125 176.870 -0.505 0.000 1.077 401 L CA 2.035 56.663 54.840 -0.355 0.000 0.747 401 L CB -0.782 41.103 42.059 -0.291 0.000 0.896 401 L HN 0.174 nan 8.230 nan 0.000 0.432 402 A N -1.460 121.220 122.820 -0.233 0.000 2.015 402 A HA -0.205 4.115 4.320 0.001 0.000 0.219 402 A C 2.369 179.910 177.584 -0.071 0.000 1.163 402 A CA 1.475 53.400 52.037 -0.187 0.000 0.646 402 A CB -1.019 17.896 19.000 -0.140 0.000 0.806 402 A HN 0.558 nan 8.150 nan 0.000 0.448 403 F N 0.253 120.092 119.950 -0.185 0.000 2.113 403 F HA -0.175 4.352 4.527 0.001 0.000 0.297 403 F C 2.421 178.025 175.800 -0.325 0.000 1.103 403 F CA 1.553 59.483 58.000 -0.117 0.000 1.248 403 F CB 0.044 39.102 39.000 0.097 0.000 0.999 403 F HN 0.430 nan 8.300 nan 0.000 0.475 404 E N -0.207 119.613 120.200 -0.633 0.000 2.038 404 E HA -0.296 4.055 4.350 0.001 0.000 0.195 404 E C 1.878 178.348 176.600 -0.217 0.000 1.000 404 E CA 1.937 57.798 56.400 -0.899 0.000 0.803 404 E CB -0.429 28.591 29.700 -1.133 0.000 0.750 404 E HN 0.619 nan 8.360 nan 0.000 0.448 405 H N -1.826 117.119 119.070 -0.209 0.000 2.387 405 H HA -0.157 4.399 4.556 0.001 0.000 0.299 405 H C 1.937 177.203 175.328 -0.104 0.000 1.090 405 H CA 1.153 57.117 56.048 -0.140 0.000 1.332 405 H CB -0.077 29.587 29.762 -0.164 0.000 1.386 405 H HN 0.294 nan 8.280 nan 0.000 0.516 406 Y N 1.096 121.360 120.300 -0.061 0.000 2.314 406 Y HA -0.181 4.370 4.550 0.001 0.000 0.293 406 Y C 2.154 178.131 175.900 0.129 0.000 1.129 406 Y CA 0.620 58.663 58.100 -0.095 0.000 1.201 406 Y CB -0.057 38.333 38.460 -0.117 0.000 0.999 406 Y HN 0.088 nan 8.280 nan 0.000 0.541 407 I N 0.744 121.479 120.570 0.276 0.000 2.113 407 I HA -0.339 3.832 4.170 0.001 0.000 0.238 407 I C 1.933 178.090 176.117 0.066 0.000 1.070 407 I CA 1.354 62.792 61.300 0.230 0.000 1.332 407 I CB -1.539 36.621 38.000 0.266 0.000 1.044 407 I HN 0.345 nan 8.210 nan 0.000 0.402 408 N N 0.731 119.458 118.700 0.045 0.000 2.021 408 N HA -0.297 4.443 4.740 0.001 0.000 0.198 408 N C 2.006 177.512 175.510 -0.007 0.000 1.041 408 N CA 1.788 54.846 53.050 0.014 0.000 0.862 408 N CB -1.111 37.388 38.487 0.020 0.000 1.048 408 N HN 0.464 nan 8.380 nan 0.000 0.427 409 Y N 1.915 122.135 120.300 -0.133 0.000 2.241 409 Y HA -0.180 4.370 4.550 0.001 0.000 0.286 409 Y C 2.258 178.037 175.900 -0.202 0.000 1.166 409 Y CA 1.559 59.580 58.100 -0.132 0.000 1.203 409 Y CB 0.050 38.441 38.460 -0.115 0.000 0.977 409 Y HN -0.018 nan 8.280 nan 0.000 0.529 410 R N 1.389 121.770 120.500 -0.198 0.000 2.153 410 R HA -0.060 4.281 4.340 0.001 0.000 0.218 410 R C 0.300 176.348 176.300 -0.421 0.000 1.072 410 R CA 1.007 56.906 56.100 -0.334 0.000 0.990 410 R CB -0.403 29.741 30.300 -0.258 0.000 0.889 410 R HN 0.497 nan 8.270 nan 0.000 0.452 411 K N 1.422 121.636 120.400 -0.310 0.000 4.430 411 K HA -0.207 4.114 4.320 0.001 0.000 0.283 411 K C -0.650 175.621 176.600 -0.548 0.000 0.845 411 K CA 0.707 56.804 56.287 -0.316 0.000 0.819 411 K CB -1.806 30.552 32.500 -0.237 0.000 1.735 411 K HN 0.277 nan 8.250 nan 0.000 0.429 412 H N 1.276 120.023 119.070 -0.539 0.000 2.767 412 H HA 0.039 4.595 4.556 0.000 0.000 0.380 412 H C 0.476 175.470 175.328 -0.556 0.000 1.409 412 H CA 0.276 55.967 56.048 -0.595 0.000 1.463 412 H CB 0.423 29.709 29.762 -0.794 0.000 1.514 412 H HN 0.434 nan 8.280 nan 0.000 0.619 413 H N 0.523 119.622 119.070 0.047 0.000 2.351 413 H HA 0.288 4.845 4.556 0.001 0.000 0.232 413 H C -0.886 174.477 175.328 0.057 0.000 1.452 413 H CA -0.138 55.926 56.048 0.027 0.000 1.236 413 H CB -0.230 29.537 29.762 0.008 0.000 1.579 413 H HN 0.103 nan 8.280 nan 0.000 0.535 414 V N 1.190 121.192 119.914 0.147 0.000 2.612 414 V HA 0.097 4.217 4.120 0.001 0.000 0.301 414 V C 0.658 176.816 176.094 0.106 0.000 1.059 414 V CA -0.888 61.490 62.300 0.130 0.000 0.886 414 V CB 2.172 34.083 31.823 0.146 0.000 1.007 414 V HN 0.458 nan 8.190 nan 0.000 0.426 415 T N 3.609 118.187 114.554 0.041 0.000 2.926 415 T HA 0.203 4.553 4.350 0.001 0.000 0.307 415 T C 0.956 175.650 174.700 -0.010 0.000 1.059 415 T CA 0.714 62.772 62.100 -0.069 0.000 1.122 415 T CB -0.080 68.687 68.868 -0.169 0.000 0.972 415 T HN 0.947 nan 8.240 nan 0.000 0.545 416 H N 1.785 120.898 119.070 0.071 0.000 3.047 416 H HA -0.187 4.369 4.556 0.001 0.000 0.263 416 H C 0.918 176.270 175.328 0.040 0.000 1.168 416 H CA 1.018 57.098 56.048 0.053 0.000 1.152 416 H CB -2.115 27.650 29.762 0.005 0.000 1.278 416 H HN 0.748 nan 8.280 nan 0.000 0.339 417 F N -0.064 119.894 119.950 0.013 0.000 2.063 417 F HA -0.338 4.189 4.527 0.000 0.000 0.297 417 F C 2.619 178.441 175.800 0.035 0.000 1.099 417 F CA 2.802 60.755 58.000 -0.078 0.000 1.220 417 F CB -0.394 38.547 39.000 -0.098 0.000 0.972 417 F HN 0.477 nan 8.300 nan 0.000 0.487 418 W N 1.254 122.601 121.300 0.079 0.000 2.355 418 W HA -0.176 4.484 4.660 0.000 0.000 0.309 418 W C -0.785 175.693 176.519 -0.068 0.000 1.206 418 W CA 1.418 58.751 57.345 -0.021 0.000 1.284 418 W CB -1.570 27.899 29.460 0.015 0.000 1.145 418 W HN 0.054 nan 8.180 nan 0.000 0.502 419 P HA -0.188 nan 4.420 nan 0.000 0.215 419 P C 1.343 178.508 177.300 -0.225 0.000 1.157 419 P CA 2.378 65.368 63.100 -0.183 0.000 0.868 419 P CB -0.302 31.372 31.700 -0.043 0.000 0.788 420 K N -0.980 119.323 120.400 -0.161 0.000 2.032 420 K HA -0.152 4.168 4.320 0.001 0.000 0.209 420 K C 1.985 178.492 176.600 -0.156 0.000 1.048 420 K CA 1.153 57.359 56.287 -0.135 0.000 0.927 420 K CB -0.904 31.497 32.500 -0.164 0.000 0.712 420 K HN 0.033 nan 8.250 nan 0.000 0.441 421 L N 1.223 122.274 121.223 -0.287 0.000 2.093 421 L HA -0.083 4.257 4.340 0.001 0.000 0.208 421 L C 1.802 178.413 176.870 -0.432 0.000 1.085 421 L CA 1.383 56.054 54.840 -0.282 0.000 0.755 421 L CB -0.257 41.583 42.059 -0.366 0.000 0.904 421 L HN 0.131 nan 8.230 nan 0.000 0.435 422 L N -1.491 119.354 121.223 -0.631 0.000 2.362 422 L HA -0.183 4.157 4.340 0.001 0.000 0.219 422 L C 2.324 178.995 176.870 -0.332 0.000 1.134 422 L CA 0.822 55.305 54.840 -0.595 0.000 0.807 422 L CB -0.363 41.292 42.059 -0.673 0.000 0.927 422 L HN 0.331 nan 8.230 nan 0.000 0.447 423 M N -1.066 118.373 119.600 -0.269 0.000 2.349 423 M HA -0.100 4.381 4.480 0.001 0.000 0.266 423 M C 1.936 178.126 176.300 -0.184 0.000 1.076 423 M CA 1.134 56.319 55.300 -0.191 0.000 1.126 423 M CB -0.090 32.419 32.600 -0.152 0.000 1.392 423 M HN 0.081 nan 8.290 nan 0.000 0.440 424 K N 0.091 120.362 120.400 -0.215 0.000 2.288 424 K HA 0.013 4.333 4.320 0.001 0.000 0.201 424 K C 1.886 178.374 176.600 -0.187 0.000 1.048 424 K CA 0.955 57.109 56.287 -0.222 0.000 0.956 424 K CB -0.416 31.912 32.500 -0.288 0.000 0.746 424 K HN 0.241 nan 8.250 nan 0.000 0.461 425 V N 1.404 121.204 119.914 -0.189 0.000 2.548 425 V HA -0.165 3.955 4.120 0.001 0.000 0.249 425 V C 2.080 178.094 176.094 -0.134 0.000 1.055 425 V CA 1.845 64.053 62.300 -0.153 0.000 1.065 425 V CB -0.584 31.150 31.823 -0.149 0.000 0.681 425 V HN 0.318 nan 8.190 nan 0.000 0.462 426 T N -0.550 113.922 114.554 -0.137 0.000 2.812 426 T HA -0.133 4.217 4.350 0.001 0.000 0.264 426 T C 1.612 176.252 174.700 -0.100 0.000 1.042 426 T CA 1.385 63.421 62.100 -0.108 0.000 1.140 426 T CB -0.308 68.497 68.868 -0.104 0.000 0.870 426 T HN 0.432 nan 8.240 nan 0.000 0.445 427 D N 1.378 121.708 120.400 -0.116 0.000 2.123 427 D HA -0.038 4.602 4.640 0.001 0.000 0.196 427 D C 2.042 178.276 176.300 -0.109 0.000 0.992 427 D CA 0.836 54.769 54.000 -0.111 0.000 0.833 427 D CB -0.425 40.297 40.800 -0.131 0.000 0.954 427 D HN 0.293 nan 8.370 nan 0.000 0.455 428 L N 0.248 121.395 121.223 -0.126 0.000 2.093 428 L HA -0.080 4.261 4.340 0.001 0.000 0.208 428 L C 2.508 179.317 176.870 -0.103 0.000 1.085 428 L CA 0.942 55.706 54.840 -0.127 0.000 0.755 428 L CB -0.171 41.798 42.059 -0.150 0.000 0.904 428 L HN -0.037 nan 8.230 nan 0.000 0.435 429 R N -0.870 119.574 120.500 -0.093 0.000 2.120 429 R HA -0.134 4.207 4.340 0.001 0.000 0.234 429 R C 2.234 178.504 176.300 -0.050 0.000 1.123 429 R CA 1.061 57.120 56.100 -0.069 0.000 0.975 429 R CB -0.270 29.992 30.300 -0.064 0.000 0.866 429 R HN 0.275 nan 8.270 nan 0.000 0.446 430 M N 0.544 120.111 119.600 -0.055 0.000 2.067 430 M HA -0.124 4.356 4.480 0.001 0.000 0.260 430 M C 2.349 178.632 176.300 -0.028 0.000 1.069 430 M CA 1.490 56.766 55.300 -0.040 0.000 1.117 430 M CB -0.832 31.740 32.600 -0.047 0.000 1.334 430 M HN 0.104 nan 8.290 nan 0.000 0.407 431 I N -0.100 120.445 120.570 -0.042 0.000 2.208 431 I HA -0.249 3.921 4.170 0.001 0.000 0.245 431 I C 2.485 178.606 176.117 0.007 0.000 1.097 431 I CA 1.440 62.723 61.300 -0.028 0.000 1.363 431 I CB -0.874 37.089 38.000 -0.062 0.000 1.051 431 I HN 0.366 nan 8.210 nan 0.000 0.413 432 G N 0.327 109.118 108.800 -0.015 0.000 2.421 432 G HA2 -0.262 3.699 3.960 0.001 0.000 0.216 432 G HA3 -0.262 3.699 3.960 0.001 0.000 0.216 432 G C 1.843 176.778 174.900 0.059 0.000 1.171 432 G CA 0.863 45.970 45.100 0.012 0.000 0.775 432 G HN 0.503 nan 8.290 nan 0.000 0.543 433 A N -0.044 122.792 122.820 0.026 0.000 1.877 433 A HA -0.070 4.251 4.320 0.001 0.000 0.216 433 A C 2.584 180.188 177.584 0.033 0.000 1.186 433 A CA 1.819 53.874 52.037 0.029 0.000 0.620 433 A CB -1.037 17.969 19.000 0.009 0.000 0.822 433 A HN 0.429 nan 8.150 nan 0.000 0.443 434 C N -1.275 118.039 119.300 0.023 0.000 2.425 434 C HA -0.114 4.346 4.460 0.001 0.000 0.277 434 C C 2.604 177.600 174.990 0.009 0.000 1.280 434 C CA 1.075 60.099 59.018 0.009 0.000 1.744 434 C CB -1.557 26.180 27.740 -0.004 0.000 1.989 434 C HN 0.746 nan 8.230 nan 0.000 0.491 435 H N 1.085 120.136 119.070 -0.032 0.000 2.421 435 H HA -0.108 4.448 4.556 0.001 0.000 0.298 435 H C 2.189 177.500 175.328 -0.029 0.000 1.087 435 H CA 1.738 57.757 56.048 -0.050 0.000 1.330 435 H CB -0.057 29.647 29.762 -0.095 0.000 1.388 435 H HN 0.441 nan 8.280 nan 0.000 0.526 436 A N -0.407 122.397 122.820 -0.028 0.000 2.015 436 A HA -0.092 4.228 4.320 0.001 0.000 0.219 436 A C 2.714 180.316 177.584 0.029 0.000 1.163 436 A CA 1.399 53.441 52.037 0.008 0.000 0.646 436 A CB -0.570 18.474 19.000 0.074 0.000 0.806 436 A HN 0.437 nan 8.150 nan 0.000 0.448 437 S N -1.041 114.667 115.700 0.014 0.000 2.406 437 S HA -0.054 4.416 4.470 0.001 0.000 0.224 437 S C 2.122 176.777 174.600 0.092 0.000 1.030 437 S CA 0.457 58.701 58.200 0.074 0.000 0.958 437 S CB -0.241 63.000 63.200 0.069 0.000 0.811 437 S HN 0.516 nan 8.310 nan 0.000 0.489 438 R N 0.186 120.647 120.500 -0.063 0.000 2.148 438 R HA 0.057 4.397 4.340 0.001 0.000 0.227 438 R C 1.666 177.927 176.300 -0.066 0.000 1.103 438 R CA 0.634 56.673 56.100 -0.102 0.000 0.983 438 R CB -1.104 29.093 30.300 -0.171 0.000 0.874 438 R HN 0.527 nan 8.270 nan 0.000 0.451 439 F N 0.911 120.684 119.950 -0.294 0.000 2.502 439 F HA 0.013 4.541 4.527 0.001 0.000 0.298 439 F C 1.738 177.530 175.800 -0.012 0.000 1.111 439 F CA 0.691 58.576 58.000 -0.192 0.000 1.445 439 F CB 0.074 38.872 39.000 -0.336 0.000 1.081 439 F HN -0.123 nan 8.300 nan 0.000 0.558 440 L N -1.285 119.906 121.223 -0.053 0.000 2.145 440 L HA -0.106 4.235 4.340 0.001 0.000 0.201 440 L C 2.145 178.958 176.870 -0.095 0.000 1.075 440 L CA 0.775 55.553 54.840 -0.102 0.000 0.773 440 L CB -0.837 41.200 42.059 -0.036 0.000 0.936 440 L HN -0.029 nan 8.230 nan 0.000 0.451 441 H N -0.965 118.039 119.070 -0.111 0.000 2.518 441 H HA -0.132 4.425 4.556 0.001 0.000 0.292 441 H C 2.108 177.367 175.328 -0.116 0.000 1.068 441 H CA 1.419 57.410 56.048 -0.095 0.000 1.275 441 H CB -0.013 29.707 29.762 -0.071 0.000 1.375 441 H HN 0.259 nan 8.280 nan 0.000 0.563 442 M N -0.381 119.195 119.600 -0.040 0.000 2.257 442 M HA -0.073 4.408 4.480 0.001 0.000 0.260 442 M C 1.964 178.237 176.300 -0.046 0.000 1.102 442 M CA 1.028 56.294 55.300 -0.057 0.000 1.169 442 M CB 0.063 32.657 32.600 -0.010 0.000 1.323 442 M HN -0.005 nan 8.290 nan 0.000 0.447 443 K N 0.196 120.483 120.400 -0.188 0.000 2.304 443 K HA -0.196 4.124 4.320 0.001 0.000 0.204 443 K C 1.316 177.801 176.600 -0.192 0.000 1.044 443 K CA 1.487 57.603 56.287 -0.285 0.000 0.932 443 K CB -0.642 31.632 32.500 -0.377 0.000 0.735 443 K HN 0.375 nan 8.250 nan 0.000 0.468 444 V N -1.781 118.052 119.914 -0.135 0.000 5.547 444 V HA -0.026 4.094 4.120 0.001 0.000 0.179 444 V C 1.338 177.382 176.094 -0.082 0.000 1.408 444 V CA 0.622 62.857 62.300 -0.107 0.000 1.009 444 V CB -0.263 31.501 31.823 -0.098 0.000 1.329 444 V HN 0.560 nan 8.190 nan 0.000 0.358 445 E N 0.136 120.295 120.200 -0.069 0.000 3.562 445 E HA -0.421 3.929 4.350 0.001 0.000 0.298 445 E C 0.526 177.095 176.600 -0.052 0.000 0.830 445 E CA 1.525 57.885 56.400 -0.065 0.000 1.013 445 E CB -1.996 27.646 29.700 -0.097 0.000 1.510 445 E HN 2.576 nan 8.360 nan 0.000 0.463 446 C N -3.047 116.219 119.300 -0.056 0.000 4.478 446 C HA -0.075 4.386 4.460 0.001 0.000 0.323 446 C C -0.460 174.500 174.990 -0.049 0.000 1.096 446 C CA -0.406 58.583 59.018 -0.048 0.000 2.444 446 C CB -2.794 24.928 27.740 -0.031 0.000 1.238 446 C HN 0.504 nan 8.230 nan 0.000 0.673 447 P HA 0.089 nan 4.420 nan 0.000 0.224 447 P C 1.262 178.494 177.300 -0.114 0.000 1.094 447 P CA 2.877 65.877 63.100 -0.167 0.000 0.964 447 P CB -0.631 30.934 31.700 -0.226 0.000 0.595 448 T N -2.632 111.805 114.554 -0.195 0.000 0.566 448 T HA 0.061 4.412 4.350 0.001 0.000 0.771 448 T C 0.822 175.571 174.700 0.081 0.000 0.991 448 T CA 4.055 66.107 62.100 -0.080 0.000 4.057 448 T CB -2.280 66.577 68.868 -0.018 0.000 2.293 448 T HN 1.036 nan 8.240 nan 0.000 0.398 449 E N -1.196 119.084 120.200 0.134 0.000 5.149 449 E HA 0.083 4.433 4.350 0.001 0.000 0.190 449 E C 1.663 178.496 176.600 0.388 0.000 1.519 449 E CA 2.549 59.073 56.400 0.206 0.000 2.592 449 E CB -1.933 27.861 29.700 0.157 0.000 2.074 449 E HN 2.757 nan 8.360 nan 0.000 0.425 450 L N -3.326 118.084 121.223 0.312 0.000 4.863 450 L HA -0.021 4.319 4.340 0.001 0.000 0.550 450 L C 0.038 177.104 176.870 0.326 0.000 0.934 450 L CA 1.435 56.446 54.840 0.285 0.000 0.699 450 L CB -1.716 40.491 42.059 0.246 0.000 1.754 450 L HN 0.773 nan 8.230 nan 0.000 0.725 451 F N -0.202 119.883 119.950 0.226 0.000 2.872 451 F HA 0.525 5.053 4.527 0.001 0.000 0.365 451 F C -1.935 174.049 175.800 0.307 0.000 1.296 451 F CA -2.147 56.059 58.000 0.343 0.000 1.199 451 F CB 0.914 40.170 39.000 0.427 0.000 1.687 451 F HN 0.007 nan 8.300 nan 0.000 0.604 452 P HA -0.128 nan 4.420 nan 0.000 0.264 452 P C -1.939 175.552 177.300 0.318 0.000 1.156 452 P CA -0.329 62.928 63.100 0.261 0.000 0.756 452 P CB 0.441 32.249 31.700 0.180 0.000 0.764 453 P HA -0.183 nan 4.420 nan 0.000 0.215 453 P C 1.421 178.820 177.300 0.164 0.000 1.157 453 P CA 0.940 64.150 63.100 0.183 0.000 0.874 453 P CB -0.133 31.639 31.700 0.121 0.000 0.790 454 L N -1.607 119.700 121.223 0.140 0.000 2.046 454 L HA -0.107 4.233 4.340 0.001 0.000 0.208 454 L C 2.229 179.148 176.870 0.082 0.000 1.077 454 L CA 1.618 56.505 54.840 0.079 0.000 0.747 454 L CB -1.405 40.689 42.059 0.059 0.000 0.896 454 L HN -0.140 nan 8.230 nan 0.000 0.432 455 F N -0.749 119.249 119.950 0.081 0.000 2.250 455 F HA -0.214 4.313 4.527 0.001 0.000 0.301 455 F C 1.884 177.840 175.800 0.261 0.000 1.077 455 F CA 1.587 59.695 58.000 0.180 0.000 1.348 455 F CB -0.122 39.033 39.000 0.259 0.000 1.040 455 F HN 0.067 nan 8.300 nan 0.000 0.509 456 L N -0.253 121.109 121.223 0.231 0.000 2.168 456 L HA 0.024 4.364 4.340 0.001 0.000 0.203 456 L C 2.856 179.738 176.870 0.020 0.000 1.078 456 L CA 1.099 56.056 54.840 0.195 0.000 0.780 456 L CB -1.374 40.881 42.059 0.326 0.000 0.939 456 L HN 0.175 nan 8.230 nan 0.000 0.451 457 E N 0.179 120.375 120.200 -0.006 0.000 2.106 457 E HA -0.146 4.205 4.350 0.001 0.000 0.192 457 E C 2.199 178.690 176.600 -0.181 0.000 0.984 457 E CA 1.630 57.996 56.400 -0.056 0.000 0.806 457 E CB -0.994 28.689 29.700 -0.028 0.000 0.750 457 E HN 0.223 nan 8.360 nan 0.000 0.458 458 V N -0.269 119.428 119.914 -0.363 0.000 2.255 458 V HA -0.204 3.917 4.120 0.001 0.000 0.247 458 V C 2.181 177.898 176.094 -0.628 0.000 1.051 458 V CA 2.144 64.066 62.300 -0.631 0.000 1.018 458 V CB -0.558 30.578 31.823 -1.144 0.000 0.641 458 V HN 0.713 nan 8.190 nan 0.000 0.445 459 F N -0.844 118.871 119.950 -0.392 0.000 2.693 459 F HA 0.333 4.860 4.527 0.001 0.000 0.303 459 F C 0.898 176.545 175.800 -0.255 0.000 1.097 459 F CA -0.260 57.475 58.000 -0.442 0.000 1.330 459 F CB -0.414 38.009 39.000 -0.961 0.000 1.067 459 F HN 0.152 nan 8.300 nan 0.000 0.565 460 E N 0.000 120.188 120.200 -0.021 0.000 2.725 460 E HA 0.000 4.350 4.350 0.001 0.000 0.291 460 E CA 0.000 56.452 56.400 0.086 0.000 0.976 460 E CB 0.000 29.743 29.700 0.072 0.000 0.812 460 E HN 0.000 nan 8.360 nan 0.000 0.440