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 2e2r_1_A DATA FIRST_RESID 232 DATA SEQUENCE KPYNKIVSHL LVAEPEKIYA MPDPTVPDSD IKALTTLCDL ADRELVVIIG DATA SEQUENCE WAKHIPGFST LSLADQMSLL QSAWMEILIL GVVYRSLSFE DELVYADDYI DATA SEQUENCE MDEDQSKLAG LLDLNNAILQ LVKKYKSMKL EKEEFVTLKA IALANSDSMH DATA SEQUENCE IEDVEAVQKL QDVLHEALQD YEAGQHMEDP RRAGKMLMTL PLLRQTSTKA DATA SEQUENCE VQHFYNIKLE GKVPMHKLFL EMLEAKVC 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 232 K HA 0.000 nan 4.320 nan 0.000 0.191 232 K C 0.000 176.611 176.600 0.018 0.000 0.988 232 K CA 0.000 56.299 56.287 0.020 0.000 0.838 232 K CB 0.000 32.505 32.500 0.009 0.000 1.064 233 P HA 0.064 nan 4.420 nan 0.000 0.271 233 P C -0.076 177.207 177.300 -0.028 0.000 1.216 233 P CA -0.019 63.044 63.100 -0.061 0.000 0.776 233 P CB 0.097 31.738 31.700 -0.097 0.000 0.881 234 Y N -0.490 119.848 120.300 0.065 0.000 2.281 234 Y HA 0.183 4.722 4.550 -0.018 0.000 0.337 234 Y C 0.916 176.884 175.900 0.115 0.000 1.304 234 Y CA -1.342 56.820 58.100 0.103 0.000 1.465 234 Y CB 0.011 38.591 38.460 0.200 0.000 1.350 234 Y HN 0.382 nan 8.280 nan 0.000 0.575 235 N N 1.561 120.530 118.700 0.447 0.000 1.960 235 N HA -0.223 4.507 4.740 -0.017 0.000 0.299 235 N C 0.742 176.411 175.510 0.265 0.000 1.267 235 N CA 0.431 53.662 53.050 0.302 0.000 0.802 235 N CB 0.529 39.194 38.487 0.297 0.000 1.031 235 N HN 0.784 nan 8.380 nan 0.000 0.490 236 K N 4.820 125.305 120.400 0.140 0.000 2.103 236 K HA 0.049 4.359 4.320 -0.017 0.000 0.204 236 K C 1.880 178.553 176.600 0.121 0.000 1.052 236 K CA 1.083 57.431 56.287 0.101 0.000 0.945 236 K CB -0.084 32.440 32.500 0.041 0.000 0.722 236 K HN 0.668 nan 8.250 nan 0.000 0.443 237 I N -0.045 120.585 120.570 0.100 0.000 2.208 237 I HA -0.279 3.881 4.170 -0.017 0.000 0.245 237 I C 1.931 178.121 176.117 0.122 0.000 1.097 237 I CA 0.963 62.320 61.300 0.096 0.000 1.363 237 I CB -0.219 37.813 38.000 0.054 0.000 1.051 237 I HN -0.056 nan 8.210 nan 0.000 0.413 238 V N 0.952 120.938 119.914 0.122 0.000 2.295 238 V HA -0.286 3.824 4.120 -0.017 0.000 0.246 238 V C 2.658 178.849 176.094 0.162 0.000 1.049 238 V CA 2.302 64.643 62.300 0.068 0.000 1.024 238 V CB -0.863 30.933 31.823 -0.045 0.000 0.648 238 V HN 0.609 nan 8.190 nan 0.000 0.447 239 S N -0.313 115.557 115.700 0.284 0.000 2.399 239 S HA -0.312 4.148 4.470 -0.017 0.000 0.231 239 S C 1.950 176.631 174.600 0.134 0.000 1.022 239 S CA 1.893 60.228 58.200 0.225 0.000 0.983 239 S CB -0.710 62.559 63.200 0.115 0.000 0.803 239 S HN 0.762 nan 8.310 nan 0.000 0.480 240 H N 1.755 120.845 119.070 0.034 0.000 2.357 240 H HA 0.173 4.718 4.556 -0.018 0.000 0.301 240 H C 1.859 177.172 175.328 -0.025 0.000 1.082 240 H CA 1.847 57.892 56.048 -0.006 0.000 1.342 240 H CB -0.468 29.290 29.762 -0.007 0.000 1.389 240 H HN 0.352 nan 8.280 nan 0.000 0.511 241 L N -0.276 120.946 121.223 -0.002 0.000 2.083 241 L HA -0.167 4.163 4.340 -0.017 0.000 0.209 241 L C 2.459 179.301 176.870 -0.045 0.000 1.083 241 L CA 0.847 55.660 54.840 -0.045 0.000 0.752 241 L CB -0.408 41.656 42.059 0.008 0.000 0.899 241 L HN 0.320 nan 8.230 nan 0.000 0.433 242 L N -0.289 120.917 121.223 -0.028 0.000 2.046 242 L HA -0.184 4.145 4.340 -0.017 0.000 0.208 242 L C 2.544 179.387 176.870 -0.045 0.000 1.077 242 L CA 1.360 56.189 54.840 -0.018 0.000 0.747 242 L CB -0.539 41.543 42.059 0.038 0.000 0.896 242 L HN 0.269 nan 8.230 nan 0.000 0.432 243 V N -3.591 116.269 119.914 -0.090 0.000 3.041 243 V HA 0.041 4.151 4.120 -0.017 0.000 0.260 243 V C 2.197 178.164 176.094 -0.212 0.000 1.105 243 V CA 1.215 63.440 62.300 -0.125 0.000 1.125 243 V CB -0.779 30.974 31.823 -0.117 0.000 0.730 243 V HN 0.292 nan 8.190 nan 0.000 0.479 244 A N 0.333 122.975 122.820 -0.297 0.000 2.208 244 A HA 0.123 4.433 4.320 -0.017 0.000 0.209 244 A C 1.204 178.789 177.584 0.001 0.000 1.161 244 A CA 0.415 52.247 52.037 -0.341 0.000 0.782 244 A CB -0.469 18.248 19.000 -0.472 0.000 0.816 244 A HN 0.629 nan 8.150 nan 0.000 0.477 245 E N 1.676 121.879 120.200 0.005 0.000 2.417 245 E HA 0.265 4.605 4.350 -0.017 0.000 0.261 245 E C -2.403 174.197 176.600 0.001 0.000 1.000 245 E CA -1.718 54.687 56.400 0.008 0.000 0.919 245 E CB 0.190 29.878 29.700 -0.021 0.000 0.955 245 E HN 0.221 nan 8.360 nan 0.000 0.455 246 P HA 0.027 nan 4.420 nan 0.000 0.269 246 P C -0.632 176.662 177.300 -0.010 0.000 1.215 246 P CA -0.094 63.005 63.100 -0.001 0.000 0.780 246 P CB 0.499 32.185 31.700 -0.023 0.000 0.898 247 E N 1.405 121.606 120.200 0.003 0.000 2.408 247 E HA 0.064 4.404 4.350 -0.017 0.000 0.259 247 E C 0.196 176.779 176.600 -0.028 0.000 1.110 247 E CA -0.056 56.343 56.400 -0.002 0.000 0.929 247 E CB 0.377 30.087 29.700 0.017 0.000 0.971 247 E HN 0.317 nan 8.360 nan 0.000 0.438 248 K N 1.326 121.692 120.400 -0.057 0.000 2.469 248 K HA 0.127 4.437 4.320 -0.017 0.000 0.274 248 K C 0.526 177.018 176.600 -0.180 0.000 0.983 248 K CA 0.236 56.441 56.287 -0.137 0.000 0.974 248 K CB 0.252 32.630 32.500 -0.203 0.000 0.913 248 K HN 0.476 nan 8.250 nan 0.000 0.493 249 I N 0.001 120.447 120.570 -0.207 0.000 2.689 249 I HA 0.325 4.484 4.170 -0.017 0.000 0.299 249 I C -1.273 174.694 176.117 -0.249 0.000 1.059 249 I CA -1.012 60.196 61.300 -0.153 0.000 1.055 249 I CB 1.270 39.258 38.000 -0.019 0.000 1.243 249 I HN 0.384 nan 8.210 nan 0.000 0.425 250 Y N 4.287 124.598 120.300 0.019 0.000 2.310 250 Y HA 0.585 5.125 4.550 -0.017 0.000 0.326 250 Y C 1.308 177.214 175.900 0.010 0.000 1.151 250 Y CA 0.177 58.292 58.100 0.025 0.000 1.195 250 Y CB 1.955 40.429 38.460 0.023 0.000 1.210 250 Y HN 0.743 nan 8.280 nan 0.000 0.483 251 A N 2.485 125.395 122.820 0.150 0.000 1.930 251 A HA -0.035 4.275 4.320 -0.017 0.000 0.215 251 A C 1.031 178.624 177.584 0.015 0.000 1.176 251 A CA 0.642 52.693 52.037 0.023 0.000 0.632 251 A CB -0.578 18.380 19.000 -0.071 0.000 0.819 251 A HN 0.950 nan 8.150 nan 0.000 0.445 252 M N -0.410 119.242 119.600 0.086 0.000 2.573 252 M HA -0.101 4.368 4.480 -0.017 0.000 0.184 252 M C -2.335 173.973 176.300 0.014 0.000 0.953 252 M CA 0.084 55.416 55.300 0.054 0.000 0.592 252 M CB -1.499 31.123 32.600 0.036 0.000 1.151 252 M HN 0.303 nan 8.290 nan 0.000 0.850 253 P HA 0.030 nan 4.420 nan 0.000 0.268 253 P C -0.355 176.964 177.300 0.032 0.000 1.205 253 P CA 0.167 63.277 63.100 0.018 0.000 0.771 253 P CB 0.490 32.274 31.700 0.139 0.000 0.858 254 D N 4.045 124.454 120.400 0.015 0.000 2.346 254 D HA 0.035 4.665 4.640 -0.017 0.000 0.260 254 D C -1.217 175.097 176.300 0.024 0.000 1.252 254 D CA -1.883 52.126 54.000 0.014 0.000 0.895 254 D CB 0.645 41.448 40.800 0.005 0.000 1.097 254 D HN 0.215 nan 8.370 nan 0.000 0.489 255 P HA -0.067 nan 4.420 nan 0.000 0.237 255 P C 0.996 178.307 177.300 0.018 0.000 1.178 255 P CA 0.673 63.788 63.100 0.025 0.000 0.766 255 P CB 0.047 31.759 31.700 0.020 0.000 0.876 256 T N -3.693 110.869 114.554 0.013 0.000 3.065 256 T HA 0.120 4.459 4.350 -0.017 0.000 0.252 256 T C 0.736 175.442 174.700 0.010 0.000 1.099 256 T CA -0.025 62.081 62.100 0.010 0.000 1.063 256 T CB -0.547 68.325 68.868 0.006 0.000 0.948 256 T HN -0.194 nan 8.240 nan 0.000 0.506 257 V N 3.734 123.656 119.914 0.013 0.000 2.439 257 V HA 0.397 4.507 4.120 -0.017 0.000 0.282 257 V C -2.247 173.856 176.094 0.016 0.000 1.039 257 V CA -2.218 60.089 62.300 0.011 0.000 0.913 257 V CB 1.217 33.046 31.823 0.009 0.000 0.983 257 V HN 0.256 nan 8.190 nan 0.000 0.460 258 P HA 0.108 nan 4.420 nan 0.000 0.268 258 P C -0.619 176.693 177.300 0.019 0.000 1.205 258 P CA -0.282 62.826 63.100 0.014 0.000 0.771 258 P CB 0.318 32.024 31.700 0.010 0.000 0.858 259 D N 0.987 121.401 120.400 0.023 0.000 2.458 259 D HA 0.248 4.878 4.640 -0.017 0.000 0.243 259 D C 0.475 176.789 176.300 0.023 0.000 1.146 259 D CA 0.933 54.951 54.000 0.030 0.000 0.877 259 D CB 0.159 40.975 40.800 0.027 0.000 1.176 259 D HN 0.414 nan 8.370 nan 0.000 0.461 260 S N 0.405 116.122 115.700 0.028 0.000 2.611 260 S HA 0.209 4.669 4.470 -0.017 0.000 0.268 260 S C 0.475 175.091 174.600 0.027 0.000 1.156 260 S CA -0.730 57.482 58.200 0.021 0.000 0.817 260 S CB 1.384 64.591 63.200 0.013 0.000 1.122 260 S HN 0.270 nan 8.310 nan 0.000 0.466 261 D N 1.094 121.506 120.400 0.020 0.000 2.117 261 D HA -0.149 4.481 4.640 -0.017 0.000 0.197 261 D C 1.815 178.127 176.300 0.021 0.000 0.987 261 D CA 1.111 55.125 54.000 0.024 0.000 0.829 261 D CB -0.457 40.353 40.800 0.016 0.000 0.961 261 D HN 0.429 nan 8.370 nan 0.000 0.460 262 I N 0.966 121.541 120.570 0.009 0.000 2.226 262 I HA -0.189 3.971 4.170 -0.017 0.000 0.245 262 I C 2.481 178.597 176.117 -0.002 0.000 1.100 262 I CA 0.957 62.257 61.300 -0.000 0.000 1.374 262 I CB -1.014 36.982 38.000 -0.008 0.000 1.057 262 I HN 0.155 nan 8.210 nan 0.000 0.413 263 K N 1.187 121.592 120.400 0.008 0.000 2.026 263 K HA -0.168 4.141 4.320 -0.017 0.000 0.208 263 K C 2.231 178.837 176.600 0.009 0.000 1.048 263 K CA 1.675 57.967 56.287 0.007 0.000 0.929 263 K CB -0.004 32.512 32.500 0.027 0.000 0.713 263 K HN 0.230 nan 8.250 nan 0.000 0.439 264 A N 1.318 124.169 122.820 0.052 0.000 1.877 264 A HA -0.135 4.174 4.320 -0.017 0.000 0.216 264 A C 2.145 179.734 177.584 0.009 0.000 1.186 264 A CA 1.426 53.519 52.037 0.093 0.000 0.620 264 A CB -0.632 18.449 19.000 0.135 0.000 0.822 264 A HN 0.331 nan 8.150 nan 0.000 0.443 265 L N -0.967 120.272 121.223 0.028 0.000 2.109 265 L HA -0.122 4.208 4.340 -0.017 0.000 0.207 265 L C 2.760 179.614 176.870 -0.026 0.000 1.086 265 L CA 1.562 56.438 54.840 0.061 0.000 0.760 265 L CB -0.820 41.298 42.059 0.099 0.000 0.910 265 L HN 0.331 nan 8.230 nan 0.000 0.437 266 T N -1.020 113.496 114.554 -0.063 0.000 2.708 266 T HA -0.182 4.158 4.350 -0.017 0.000 0.266 266 T C 1.920 176.513 174.700 -0.178 0.000 1.037 266 T CA 1.984 64.012 62.100 -0.121 0.000 1.146 266 T CB -0.260 68.553 68.868 -0.092 0.000 0.865 266 T HN 0.338 nan 8.240 nan 0.000 0.435 267 T N 2.433 116.872 114.554 -0.193 0.000 2.708 267 T HA 0.013 4.353 4.350 -0.017 0.000 0.266 267 T C 2.003 176.487 174.700 -0.360 0.000 1.037 267 T CA 0.963 62.883 62.100 -0.299 0.000 1.146 267 T CB -0.492 68.097 68.868 -0.465 0.000 0.865 267 T HN 0.231 nan 8.240 nan 0.000 0.435 268 L N 0.335 121.345 121.223 -0.356 0.000 2.046 268 L HA -0.104 4.225 4.340 -0.017 0.000 0.208 268 L C 2.845 179.510 176.870 -0.342 0.000 1.077 268 L CA 0.980 55.615 54.840 -0.342 0.000 0.747 268 L CB -0.597 41.292 42.059 -0.283 0.000 0.896 268 L HN 0.381 nan 8.230 nan 0.000 0.432 269 C N -0.755 118.297 119.300 -0.413 0.000 2.450 269 C HA -0.150 4.300 4.460 -0.017 0.000 0.279 269 C C 2.537 177.177 174.990 -0.583 0.000 1.335 269 C CA 0.444 58.986 59.018 -0.793 0.000 1.749 269 C CB -0.744 26.459 27.740 -0.894 0.000 1.963 269 C HN 0.577 nan 8.230 nan 0.000 0.501 270 D N 0.775 120.988 120.400 -0.311 0.000 2.117 270 D HA -0.133 4.497 4.640 -0.017 0.000 0.198 270 D C 2.111 178.364 176.300 -0.079 0.000 0.982 270 D CA 1.077 55.014 54.000 -0.104 0.000 0.828 270 D CB -0.127 40.642 40.800 -0.053 0.000 0.967 270 D HN 0.368 nan 8.370 nan 0.000 0.464 271 L N 1.361 122.508 121.223 -0.126 0.000 2.017 271 L HA -0.088 4.241 4.340 -0.017 0.000 0.208 271 L C 2.406 179.262 176.870 -0.023 0.000 1.073 271 L CA 2.327 57.125 54.840 -0.070 0.000 0.745 271 L CB -0.971 41.032 42.059 -0.093 0.000 0.894 271 L HN 0.032 nan 8.230 nan 0.000 0.432 272 A N -0.766 122.026 122.820 -0.046 0.000 1.908 272 A HA -0.310 3.999 4.320 -0.017 0.000 0.218 272 A C 2.086 179.763 177.584 0.154 0.000 1.181 272 A CA 2.012 54.108 52.037 0.099 0.000 0.627 272 A CB -1.151 17.970 19.000 0.201 0.000 0.818 272 A HN 0.627 nan 8.150 nan 0.000 0.445 273 D N -0.986 119.462 120.400 0.081 0.000 2.104 273 D HA -0.159 4.471 4.640 -0.017 0.000 0.194 273 D C 2.209 178.552 176.300 0.072 0.000 0.994 273 D CA 1.484 55.558 54.000 0.123 0.000 0.830 273 D CB -0.055 40.821 40.800 0.127 0.000 0.959 273 D HN 0.440 nan 8.370 nan 0.000 0.452 274 R N 0.044 120.567 120.500 0.039 0.000 2.092 274 R HA -0.051 4.279 4.340 -0.017 0.000 0.231 274 R C 2.312 178.635 176.300 0.039 0.000 1.119 274 R CA 1.155 57.269 56.100 0.024 0.000 0.970 274 R CB -0.143 30.163 30.300 0.011 0.000 0.864 274 R HN 0.374 nan 8.270 nan 0.000 0.440 275 E N 0.689 120.920 120.200 0.052 0.000 2.106 275 E HA -0.155 4.185 4.350 -0.017 0.000 0.192 275 E C 2.007 178.648 176.600 0.068 0.000 0.984 275 E CA 0.845 57.276 56.400 0.051 0.000 0.806 275 E CB -0.041 29.695 29.700 0.060 0.000 0.750 275 E HN 0.298 nan 8.360 nan 0.000 0.458 276 L N 0.547 121.828 121.223 0.098 0.000 2.083 276 L HA -0.182 4.148 4.340 -0.017 0.000 0.209 276 L C 2.438 179.352 176.870 0.073 0.000 1.083 276 L CA 0.613 55.512 54.840 0.098 0.000 0.752 276 L CB -0.361 41.747 42.059 0.083 0.000 0.899 276 L HN 0.045 nan 8.230 nan 0.000 0.433 277 V N -0.077 119.871 119.914 0.057 0.000 2.287 277 V HA -0.254 3.855 4.120 -0.017 0.000 0.248 277 V C 2.448 178.583 176.094 0.069 0.000 1.053 277 V CA 1.984 64.314 62.300 0.051 0.000 1.027 277 V CB -0.477 31.366 31.823 0.033 0.000 0.646 277 V HN 0.484 nan 8.190 nan 0.000 0.447 278 V N -2.222 117.732 119.914 0.066 0.000 2.871 278 V HA -0.045 4.065 4.120 -0.017 0.000 0.256 278 V C 2.078 178.246 176.094 0.124 0.000 1.082 278 V CA 1.382 63.732 62.300 0.083 0.000 1.105 278 V CB -0.692 31.164 31.823 0.055 0.000 0.713 278 V HN 0.431 nan 8.190 nan 0.000 0.473 279 I N 0.181 120.812 120.570 0.102 0.000 2.252 279 I HA -0.152 4.008 4.170 -0.017 0.000 0.245 279 I C 2.513 178.792 176.117 0.270 0.000 1.102 279 I CA 1.908 63.304 61.300 0.160 0.000 1.385 279 I CB -0.209 37.845 38.000 0.091 0.000 1.064 279 I HN 0.232 nan 8.210 nan 0.000 0.414 280 I N 0.572 121.243 120.570 0.168 0.000 2.226 280 I HA -0.232 3.928 4.170 -0.017 0.000 0.245 280 I C 2.636 178.825 176.117 0.120 0.000 1.100 280 I CA 1.686 63.068 61.300 0.137 0.000 1.374 280 I CB -0.831 37.231 38.000 0.103 0.000 1.057 280 I HN 0.264 nan 8.210 nan 0.000 0.413 281 G N -0.017 108.860 108.800 0.128 0.000 2.422 281 G HA2 -0.309 3.641 3.960 -0.017 0.000 0.218 281 G HA3 -0.309 3.641 3.960 -0.017 0.000 0.218 281 G C 1.418 176.400 174.900 0.136 0.000 1.146 281 G CA 0.556 45.718 45.100 0.103 0.000 0.769 281 G HN 0.582 nan 8.290 nan 0.000 0.547 282 W N 1.832 123.142 121.300 0.017 0.000 2.388 282 W HA 0.135 4.786 4.660 -0.015 0.000 0.294 282 W C 2.531 179.034 176.519 -0.027 0.000 1.212 282 W CA 1.866 59.246 57.345 0.059 0.000 1.271 282 W CB -0.146 29.306 29.460 -0.014 0.000 1.126 282 W HN 0.215 nan 8.180 nan 0.000 0.535 283 A N 0.842 123.498 122.820 -0.273 0.000 1.972 283 A HA -0.180 4.130 4.320 -0.017 0.000 0.219 283 A C 1.895 179.107 177.584 -0.620 0.000 1.169 283 A CA 1.619 53.132 52.037 -0.874 0.000 0.635 283 A CB -0.628 17.794 19.000 -0.962 0.000 0.810 283 A HN 0.208 nan 8.150 nan 0.000 0.446 284 K N -0.422 119.820 120.400 -0.265 0.000 2.504 284 K HA -0.070 4.240 4.320 -0.017 0.000 0.195 284 K C 0.976 177.440 176.600 -0.227 0.000 1.036 284 K CA 1.015 57.231 56.287 -0.117 0.000 0.984 284 K CB -0.459 31.975 32.500 -0.110 0.000 0.788 284 K HN 0.780 nan 8.250 nan 0.000 0.488 285 H N -0.404 118.564 119.070 -0.171 0.000 2.551 285 H HA 0.190 4.739 4.556 -0.012 0.000 0.266 285 H C 0.302 175.595 175.328 -0.058 0.000 0.964 285 H CA -0.167 55.833 56.048 -0.080 0.000 1.180 285 H CB 0.239 29.886 29.762 -0.192 0.000 1.408 285 H HN -0.015 nan 8.280 nan 0.000 0.563 286 I N 3.545 124.021 120.570 -0.156 0.000 2.471 286 I HA 0.084 4.244 4.170 -0.017 0.000 0.286 286 I C -2.074 174.039 176.117 -0.007 0.000 1.079 286 I CA -2.242 58.971 61.300 -0.146 0.000 1.398 286 I CB 0.929 38.715 38.000 -0.357 0.000 1.403 286 I HN -0.104 nan 8.210 nan 0.000 0.530 287 P HA -0.003 nan 4.420 nan 0.000 0.260 287 P C 0.869 178.182 177.300 0.020 0.000 1.185 287 P CA 0.721 63.816 63.100 -0.008 0.000 0.763 287 P CB 0.520 32.197 31.700 -0.039 0.000 0.776 288 G N 3.128 111.942 108.800 0.024 0.000 2.241 288 G HA2 -0.386 3.564 3.960 -0.017 0.000 0.244 288 G HA3 -0.386 3.564 3.960 -0.017 0.000 0.244 288 G C 0.733 175.655 174.900 0.037 0.000 0.998 288 G CA 0.193 45.305 45.100 0.021 0.000 0.621 288 G HN 0.471 nan 8.290 nan 0.000 0.519 289 F N 2.472 122.381 119.950 -0.068 0.000 2.134 289 F HA 0.078 4.600 4.527 -0.008 0.000 0.299 289 F C 2.530 178.294 175.800 -0.059 0.000 1.097 289 F CA 2.503 60.461 58.000 -0.071 0.000 1.264 289 F CB -0.156 38.777 39.000 -0.112 0.000 1.001 289 F HN 0.161 nan 8.300 nan 0.000 0.479 290 S N -0.954 114.751 115.700 0.008 0.000 2.515 290 S HA -0.099 4.361 4.470 -0.017 0.000 0.231 290 S C 1.711 176.241 174.600 -0.116 0.000 0.987 290 S CA 1.279 59.440 58.200 -0.066 0.000 0.936 290 S CB -0.366 62.840 63.200 0.011 0.000 0.766 290 S HN 0.423 nan 8.310 nan 0.000 0.528 291 T N 2.214 116.705 114.554 -0.106 0.000 3.067 291 T HA 0.235 4.575 4.350 -0.017 0.000 0.261 291 T C 0.656 175.282 174.700 -0.122 0.000 1.110 291 T CA 0.163 62.208 62.100 -0.091 0.000 1.113 291 T CB -0.125 68.709 68.868 -0.057 0.000 0.917 291 T HN 0.251 nan 8.240 nan 0.000 0.499 292 L N 2.411 123.515 121.223 -0.197 0.000 2.482 292 L HA 0.163 4.493 4.340 -0.017 0.000 0.273 292 L C 1.138 177.897 176.870 -0.185 0.000 1.228 292 L CA -0.639 54.076 54.840 -0.208 0.000 0.827 292 L CB 0.083 41.947 42.059 -0.326 0.000 1.099 292 L HN 0.224 nan 8.230 nan 0.000 0.494 293 S N 1.086 116.705 115.700 -0.134 0.000 2.573 293 S HA 0.082 4.542 4.470 -0.017 0.000 0.277 293 S C 1.127 175.651 174.600 -0.126 0.000 1.346 293 S CA -0.578 57.559 58.200 -0.104 0.000 1.034 293 S CB 0.499 63.657 63.200 -0.069 0.000 0.879 293 S HN 0.541 nan 8.310 nan 0.000 0.528 294 L N 1.697 122.865 121.223 -0.092 0.000 2.079 294 L HA -0.134 4.195 4.340 -0.017 0.000 0.210 294 L C 3.022 179.854 176.870 -0.064 0.000 1.081 294 L CA 1.620 56.413 54.840 -0.080 0.000 0.752 294 L CB -1.161 40.869 42.059 -0.048 0.000 0.896 294 L HN 0.949 nan 8.230 nan 0.000 0.433 295 A N -0.097 122.692 122.820 -0.051 0.000 1.877 295 A HA -0.237 4.073 4.320 -0.017 0.000 0.216 295 A C 1.960 179.529 177.584 -0.026 0.000 1.186 295 A CA 2.082 54.100 52.037 -0.031 0.000 0.620 295 A CB -0.498 18.487 19.000 -0.025 0.000 0.822 295 A HN 0.340 nan 8.150 nan 0.000 0.443 296 D N -0.575 119.792 120.400 -0.055 0.000 2.144 296 D HA -0.108 4.522 4.640 -0.017 0.000 0.200 296 D C 2.249 178.497 176.300 -0.086 0.000 0.978 296 D CA 1.251 55.218 54.000 -0.055 0.000 0.833 296 D CB -0.396 40.355 40.800 -0.082 0.000 0.961 296 D HN 0.615 nan 8.370 nan 0.000 0.470 297 Q N -0.232 119.446 119.800 -0.203 0.000 2.061 297 Q HA -0.114 4.216 4.340 -0.017 0.000 0.204 297 Q C 2.291 178.356 176.000 0.108 0.000 0.984 297 Q CA 1.138 56.792 55.803 -0.248 0.000 0.846 297 Q CB -0.113 28.404 28.738 -0.368 0.000 0.902 297 Q HN 0.322 nan 8.270 nan 0.000 0.421 298 M N -0.183 119.451 119.600 0.058 0.000 2.175 298 M HA -0.145 4.325 4.480 -0.017 0.000 0.264 298 M C 2.295 178.657 176.300 0.104 0.000 1.063 298 M CA 1.049 56.400 55.300 0.084 0.000 1.119 298 M CB 0.010 32.629 32.600 0.032 0.000 1.377 298 M HN 0.082 nan 8.290 nan 0.000 0.415 299 S N 0.733 116.487 115.700 0.091 0.000 2.368 299 S HA -0.114 4.346 4.470 -0.017 0.000 0.225 299 S C 1.730 176.426 174.600 0.160 0.000 1.030 299 S CA 1.147 59.424 58.200 0.127 0.000 0.999 299 S CB -0.251 63.024 63.200 0.124 0.000 0.844 299 S HN 0.226 nan 8.310 nan 0.000 0.459 300 L N 1.245 122.573 121.223 0.174 0.000 2.027 300 L HA 0.019 4.349 4.340 -0.017 0.000 0.206 300 L C 2.143 179.155 176.870 0.237 0.000 1.074 300 L CA 1.415 56.383 54.840 0.213 0.000 0.745 300 L CB -0.905 41.331 42.059 0.295 0.000 0.898 300 L HN 0.275 nan 8.230 nan 0.000 0.433 301 L N -1.373 120.008 121.223 0.264 0.000 2.083 301 L HA -0.242 4.088 4.340 -0.017 0.000 0.209 301 L C 2.537 179.573 176.870 0.278 0.000 1.083 301 L CA 1.155 56.147 54.840 0.253 0.000 0.752 301 L CB -0.481 41.715 42.059 0.228 0.000 0.899 301 L HN 0.350 nan 8.230 nan 0.000 0.433 302 Q N -0.608 119.325 119.800 0.222 0.000 2.224 302 Q HA -0.138 4.192 4.340 -0.017 0.000 0.203 302 Q C 2.319 178.549 176.000 0.383 0.000 0.970 302 Q CA 1.648 57.596 55.803 0.242 0.000 0.865 302 Q CB 0.028 28.842 28.738 0.128 0.000 0.922 302 Q HN 0.617 nan 8.270 nan 0.000 0.445 303 S N -0.599 115.265 115.700 0.274 0.000 2.458 303 S HA 0.146 4.606 4.470 -0.017 0.000 0.223 303 S C 1.824 176.513 174.600 0.147 0.000 1.019 303 S CA 0.411 58.729 58.200 0.197 0.000 0.937 303 S CB 0.303 63.581 63.200 0.131 0.000 0.788 303 S HN 0.309 nan 8.310 nan 0.000 0.511 304 A N 1.491 124.424 122.820 0.187 0.000 2.252 304 A HA 0.243 4.553 4.320 -0.017 0.000 0.213 304 A C 1.798 179.429 177.584 0.078 0.000 1.188 304 A CA 0.155 52.255 52.037 0.105 0.000 0.863 304 A CB -0.860 18.219 19.000 0.133 0.000 0.893 304 A HN 0.795 nan 8.150 nan 0.000 0.495 305 W N -0.463 120.863 121.300 0.043 0.000 2.321 305 W HA -0.274 4.377 4.660 -0.015 0.000 0.306 305 W C 1.481 178.011 176.519 0.018 0.000 1.217 305 W CA 1.794 59.156 57.345 0.028 0.000 1.257 305 W CB -1.140 28.330 29.460 0.016 0.000 1.145 305 W HN 0.358 nan 8.180 nan 0.000 0.509 306 M N 1.821 120.863 119.600 -0.929 0.000 2.200 306 M HA -0.082 4.388 4.480 -0.017 0.000 0.265 306 M C 2.114 178.213 176.300 -0.334 0.000 1.066 306 M CA 2.013 56.785 55.300 -0.880 0.000 1.127 306 M CB -0.681 31.235 32.600 -1.140 0.000 1.379 306 M HN 0.023 nan 8.290 nan 0.000 0.420 307 E N -0.127 119.933 120.200 -0.233 0.000 2.110 307 E HA -0.188 4.152 4.350 -0.017 0.000 0.193 307 E C 2.010 178.582 176.600 -0.046 0.000 0.988 307 E CA 1.688 58.031 56.400 -0.096 0.000 0.804 307 E CB -0.343 29.326 29.700 -0.052 0.000 0.745 307 E HN 0.578 nan 8.360 nan 0.000 0.458 308 I N 0.869 121.414 120.570 -0.042 0.000 2.252 308 I HA -0.263 3.897 4.170 -0.017 0.000 0.245 308 I C 2.346 178.440 176.117 -0.038 0.000 1.102 308 I CA 0.848 62.115 61.300 -0.056 0.000 1.385 308 I CB -0.161 37.803 38.000 -0.060 0.000 1.064 308 I HN 0.092 nan 8.210 nan 0.000 0.414 309 L N 0.369 121.590 121.223 -0.004 0.000 2.017 309 L HA -0.230 4.100 4.340 -0.017 0.000 0.208 309 L C 2.535 179.421 176.870 0.027 0.000 1.073 309 L CA 1.610 56.470 54.840 0.034 0.000 0.745 309 L CB -0.429 41.681 42.059 0.084 0.000 0.894 309 L HN 0.212 nan 8.230 nan 0.000 0.432 310 I N -0.766 119.806 120.570 0.004 0.000 2.252 310 I HA -0.296 3.864 4.170 -0.017 0.000 0.245 310 I C 2.440 178.580 176.117 0.038 0.000 1.102 310 I CA 0.846 62.156 61.300 0.017 0.000 1.385 310 I CB -0.164 37.839 38.000 0.004 0.000 1.064 310 I HN 0.216 nan 8.210 nan 0.000 0.414 311 L N 1.180 122.447 121.223 0.074 0.000 2.131 311 L HA -0.106 4.224 4.340 -0.017 0.000 0.210 311 L C 2.311 179.309 176.870 0.213 0.000 1.092 311 L CA 2.012 56.950 54.840 0.163 0.000 0.759 311 L CB -1.209 40.953 42.059 0.171 0.000 0.903 311 L HN 0.196 nan 8.230 nan 0.000 0.435 312 G N -1.400 107.503 108.800 0.173 0.000 2.433 312 G HA2 -0.258 3.692 3.960 -0.017 0.000 0.216 312 G HA3 -0.258 3.692 3.960 -0.017 0.000 0.216 312 G C 1.692 176.556 174.900 -0.061 0.000 1.186 312 G CA 0.983 46.153 45.100 0.117 0.000 0.779 312 G HN 0.333 nan 8.290 nan 0.000 0.543 313 V N 0.448 120.296 119.914 -0.110 0.000 2.407 313 V HA -0.152 3.958 4.120 -0.017 0.000 0.248 313 V C 2.955 178.898 176.094 -0.251 0.000 1.055 313 V CA 1.985 64.117 62.300 -0.280 0.000 1.049 313 V CB -0.279 31.212 31.823 -0.553 0.000 0.662 313 V HN 0.187 nan 8.190 nan 0.000 0.455 314 V N -0.383 119.451 119.914 -0.132 0.000 2.255 314 V HA -0.303 3.807 4.120 -0.017 0.000 0.247 314 V C 2.256 178.266 176.094 -0.140 0.000 1.051 314 V CA 2.872 65.130 62.300 -0.069 0.000 1.018 314 V CB -0.977 30.899 31.823 0.089 0.000 0.641 314 V HN 0.766 nan 8.190 nan 0.000 0.445 315 Y N 1.129 121.219 120.300 -0.350 0.000 2.181 315 Y HA -0.197 4.344 4.550 -0.016 0.000 0.288 315 Y C 2.669 178.328 175.900 -0.402 0.000 1.146 315 Y CA 1.678 59.439 58.100 -0.565 0.000 1.164 315 Y CB -0.236 37.379 38.460 -1.408 0.000 0.982 315 Y HN 0.110 nan 8.280 nan 0.000 0.515 316 R N -0.845 119.433 120.500 -0.370 0.000 2.193 316 R HA -0.076 4.254 4.340 -0.017 0.000 0.229 316 R C 1.816 177.930 176.300 -0.311 0.000 1.110 316 R CA 1.259 57.167 56.100 -0.321 0.000 0.988 316 R CB -0.222 29.932 30.300 -0.245 0.000 0.871 316 R HN 0.210 nan 8.270 nan 0.000 0.458 317 S N 0.553 116.076 115.700 -0.294 0.000 2.556 317 S HA 0.157 4.617 4.470 -0.017 0.000 0.216 317 S C 1.621 176.210 174.600 -0.019 0.000 0.970 317 S CA -0.068 58.014 58.200 -0.197 0.000 0.912 317 S CB 0.223 63.289 63.200 -0.223 0.000 0.790 317 S HN 0.198 nan 8.310 nan 0.000 0.504 318 L N 0.978 122.119 121.223 -0.137 0.000 2.131 318 L HA -0.046 4.284 4.340 -0.017 0.000 0.210 318 L C 1.740 178.586 176.870 -0.041 0.000 1.092 318 L CA 0.923 55.695 54.840 -0.114 0.000 0.759 318 L CB -0.412 41.495 42.059 -0.254 0.000 0.903 318 L HN 0.226 nan 8.230 nan 0.000 0.435 319 S N -1.233 114.470 115.700 0.005 0.000 2.605 319 S HA 0.222 4.682 4.470 -0.017 0.000 0.217 319 S C 0.219 174.679 174.600 -0.232 0.000 0.958 319 S CA -0.076 58.055 58.200 -0.115 0.000 0.919 319 S CB -0.075 63.002 63.200 -0.205 0.000 0.780 319 S HN 0.083 nan 8.310 nan 0.000 0.507 320 F N 1.571 121.461 119.950 -0.101 0.000 2.557 320 F HA 0.480 4.997 4.527 -0.017 0.000 0.336 320 F C 0.527 176.289 175.800 -0.063 0.000 1.058 320 F CA -1.101 56.853 58.000 -0.078 0.000 0.988 320 F CB 1.078 40.028 39.000 -0.083 0.000 1.275 320 F HN -0.146 nan 8.300 nan 0.000 0.488 321 E N 0.909 121.193 120.200 0.139 0.000 2.220 321 E HA 0.166 4.506 4.350 -0.017 0.000 0.256 321 E C -1.289 175.348 176.600 0.061 0.000 0.881 321 E CA -0.395 56.041 56.400 0.060 0.000 0.766 321 E CB 1.222 30.932 29.700 0.018 0.000 1.187 321 E HN 0.573 nan 8.360 nan 0.000 0.419 322 D N 1.982 122.405 120.400 0.039 0.000 2.911 322 D HA -0.189 4.441 4.640 -0.017 0.000 0.227 322 D C -0.471 175.842 176.300 0.022 0.000 1.164 322 D CA 1.370 55.384 54.000 0.023 0.000 0.782 322 D CB -0.690 40.120 40.800 0.017 0.000 1.094 322 D HN 0.555 nan 8.370 nan 0.000 0.425 323 E N -0.436 119.780 120.200 0.026 0.000 2.317 323 E HA 0.632 4.972 4.350 -0.017 0.000 0.270 323 E C -0.132 176.409 176.600 -0.098 0.000 0.885 323 E CA -0.809 55.583 56.400 -0.014 0.000 0.760 323 E CB 2.147 31.858 29.700 0.017 0.000 1.227 323 E HN -0.007 nan 8.360 nan 0.000 0.434 324 L N 2.183 123.331 121.223 -0.125 0.000 2.305 324 L HA 0.365 4.695 4.340 -0.017 0.000 0.284 324 L C -0.525 176.152 176.870 -0.321 0.000 1.013 324 L CA -0.985 53.707 54.840 -0.247 0.000 0.819 324 L CB 1.663 43.610 42.059 -0.188 0.000 1.227 324 L HN 0.310 nan 8.230 nan 0.000 0.417 325 V N 4.345 123.973 119.914 -0.476 0.000 2.222 325 V HA 0.019 4.129 4.120 -0.017 0.000 0.253 325 V C 0.660 176.560 176.094 -0.323 0.000 1.210 325 V CA -0.043 61.995 62.300 -0.437 0.000 1.079 325 V CB -0.530 30.909 31.823 -0.639 0.000 1.265 325 V HN 0.651 nan 8.190 nan 0.000 0.494 326 Y N 2.353 122.618 120.300 -0.058 0.000 2.224 326 Y HA 0.120 4.660 4.550 -0.018 0.000 0.289 326 Y C 1.395 177.289 175.900 -0.010 0.000 1.146 326 Y CA 1.402 59.508 58.100 0.011 0.000 1.182 326 Y CB 0.234 38.772 38.460 0.131 0.000 0.983 326 Y HN 0.638 nan 8.280 nan 0.000 0.524 327 A N -1.406 121.490 122.820 0.126 0.000 2.581 327 A HA 0.372 4.682 4.320 -0.017 0.000 0.290 327 A C -0.127 177.456 177.584 -0.002 0.000 1.119 327 A CA -0.430 51.622 52.037 0.025 0.000 0.670 327 A CB 0.268 19.305 19.000 0.061 0.000 1.280 327 A HN -0.019 nan 8.150 nan 0.000 0.425 328 D N 0.572 120.943 120.400 -0.048 0.000 2.178 328 D HA -0.101 4.529 4.640 -0.017 0.000 0.201 328 D C 0.709 177.058 176.300 0.082 0.000 0.980 328 D CA 2.049 56.049 54.000 0.000 0.000 0.842 328 D CB 0.082 40.887 40.800 0.008 0.000 0.948 328 D HN 0.653 nan 8.370 nan 0.000 0.472 329 D N -1.670 118.822 120.400 0.154 0.000 2.388 329 D HA -0.069 4.561 4.640 -0.017 0.000 0.221 329 D C -0.517 175.926 176.300 0.238 0.000 1.133 329 D CA -0.486 53.627 54.000 0.188 0.000 0.831 329 D CB -0.581 40.366 40.800 0.245 0.000 0.962 329 D HN 0.140 nan 8.370 nan 0.000 0.502 330 Y N 0.690 121.015 120.300 0.042 0.000 2.489 330 Y HA 0.354 4.894 4.550 -0.016 0.000 0.339 330 Y C -1.353 174.581 175.900 0.055 0.000 1.135 330 Y CA -0.813 57.317 58.100 0.051 0.000 1.321 330 Y CB 0.537 39.035 38.460 0.063 0.000 1.098 330 Y HN -0.124 nan 8.280 nan 0.000 0.590 331 I N 5.381 125.843 120.570 -0.180 0.000 2.355 331 I HA 0.413 4.573 4.170 -0.017 0.000 0.288 331 I C -0.509 175.502 176.117 -0.177 0.000 0.999 331 I CA -0.629 60.582 61.300 -0.149 0.000 1.163 331 I CB 1.490 39.391 38.000 -0.165 0.000 1.316 331 I HN 0.390 nan 8.210 nan 0.000 0.454 332 M N 6.021 125.583 119.600 -0.063 0.000 2.113 332 M HA 0.252 4.721 4.480 -0.017 0.000 0.352 332 M C -0.526 175.764 176.300 -0.016 0.000 1.170 332 M CA -0.736 54.538 55.300 -0.043 0.000 1.053 332 M CB 1.128 33.780 32.600 0.085 0.000 1.601 332 M HN 0.506 nan 8.290 nan 0.000 0.459 333 D N 1.322 121.704 120.400 -0.030 0.000 2.529 333 D HA 0.103 4.733 4.640 -0.017 0.000 0.273 333 D C 0.670 176.970 176.300 0.001 0.000 1.197 333 D CA -0.530 53.465 54.000 -0.009 0.000 1.070 333 D CB 0.580 41.374 40.800 -0.010 0.000 1.134 333 D HN 0.686 nan 8.370 nan 0.000 0.590 334 E N -0.659 119.544 120.200 0.004 0.000 2.085 334 E HA -0.233 4.107 4.350 -0.017 0.000 0.194 334 E C 0.983 177.585 176.600 0.004 0.000 0.994 334 E CA 1.427 57.831 56.400 0.007 0.000 0.801 334 E CB 0.008 29.711 29.700 0.005 0.000 0.743 334 E HN 0.385 nan 8.360 nan 0.000 0.453 335 D N 0.390 120.789 120.400 -0.001 0.000 2.123 335 D HA -0.186 4.444 4.640 -0.017 0.000 0.196 335 D C 2.039 178.336 176.300 -0.003 0.000 0.992 335 D CA 1.130 55.129 54.000 -0.002 0.000 0.833 335 D CB -0.295 40.502 40.800 -0.005 0.000 0.954 335 D HN 0.367 nan 8.370 nan 0.000 0.455 336 Q N 0.317 120.110 119.800 -0.012 0.000 2.124 336 Q HA -0.071 4.259 4.340 -0.017 0.000 0.202 336 Q C 2.329 178.331 176.000 0.005 0.000 0.977 336 Q CA 1.179 56.973 55.803 -0.015 0.000 0.850 336 Q CB -0.006 28.700 28.738 -0.053 0.000 0.901 336 Q HN 0.117 nan 8.270 nan 0.000 0.429 337 S N 0.903 116.611 115.700 0.013 0.000 2.368 337 S HA -0.147 4.313 4.470 -0.017 0.000 0.225 337 S C 1.707 176.316 174.600 0.016 0.000 1.030 337 S CA 1.202 59.416 58.200 0.024 0.000 0.999 337 S CB -0.083 63.136 63.200 0.032 0.000 0.844 337 S HN 0.283 nan 8.310 nan 0.000 0.459 338 K N 1.101 121.507 120.400 0.011 0.000 2.026 338 K HA -0.005 4.305 4.320 -0.017 0.000 0.208 338 K C 2.004 178.611 176.600 0.012 0.000 1.048 338 K CA 1.107 57.400 56.287 0.009 0.000 0.929 338 K CB -0.436 32.067 32.500 0.006 0.000 0.713 338 K HN 0.265 nan 8.250 nan 0.000 0.439 339 L N 0.396 121.626 121.223 0.012 0.000 2.079 339 L HA -0.187 4.143 4.340 -0.017 0.000 0.210 339 L C 2.309 179.191 176.870 0.021 0.000 1.081 339 L CA 1.126 55.974 54.840 0.014 0.000 0.752 339 L CB -0.448 41.618 42.059 0.012 0.000 0.896 339 L HN 0.224 nan 8.230 nan 0.000 0.433 340 A N -0.654 122.183 122.820 0.027 0.000 2.251 340 A HA 0.303 4.613 4.320 -0.017 0.000 0.209 340 A C 1.728 179.335 177.584 0.039 0.000 1.187 340 A CA 0.666 52.726 52.037 0.038 0.000 0.823 340 A CB -0.373 18.658 19.000 0.052 0.000 0.846 340 A HN 0.515 nan 8.150 nan 0.000 0.486 341 G N -1.142 107.677 108.800 0.030 0.000 2.143 341 G HA2 -0.227 3.723 3.960 -0.017 0.000 0.248 341 G HA3 -0.227 3.723 3.960 -0.017 0.000 0.248 341 G C 0.386 175.295 174.900 0.014 0.000 0.991 341 G CA 0.498 45.623 45.100 0.043 0.000 0.689 341 G HN 0.578 nan 8.290 nan 0.000 0.522 342 L N -0.429 120.782 121.223 -0.020 0.000 2.965 342 L HA 0.366 4.696 4.340 -0.017 0.000 0.254 342 L C 2.214 179.058 176.870 -0.044 0.000 1.220 342 L CA -0.430 54.361 54.840 -0.082 0.000 1.023 342 L CB 0.257 42.303 42.059 -0.021 0.000 1.355 342 L HN 0.215 nan 8.230 nan 0.000 0.545 343 L N 0.431 121.639 121.223 -0.024 0.000 1.989 343 L HA -0.199 4.130 4.340 -0.017 0.000 0.211 343 L C 1.924 178.784 176.870 -0.016 0.000 1.071 343 L CA 2.089 56.924 54.840 -0.009 0.000 0.749 343 L CB -0.252 41.805 42.059 -0.003 0.000 0.890 343 L HN 0.251 nan 8.230 nan 0.000 0.431 344 D N -0.825 119.556 120.400 -0.031 0.000 2.117 344 D HA -0.151 4.479 4.640 -0.017 0.000 0.198 344 D C 2.380 178.660 176.300 -0.034 0.000 0.982 344 D CA 1.327 55.310 54.000 -0.028 0.000 0.828 344 D CB -0.151 40.633 40.800 -0.025 0.000 0.967 344 D HN 0.344 nan 8.370 nan 0.000 0.464 345 L N 0.582 121.765 121.223 -0.067 0.000 2.044 345 L HA -0.119 4.210 4.340 -0.017 0.000 0.205 345 L C 1.980 178.857 176.870 0.011 0.000 1.075 345 L CA 0.817 55.629 54.840 -0.046 0.000 0.747 345 L CB -0.242 41.753 42.059 -0.106 0.000 0.903 345 L HN -0.043 nan 8.230 nan 0.000 0.435 346 N N 0.052 118.770 118.700 0.029 0.000 2.244 346 N HA -0.150 4.580 4.740 -0.017 0.000 0.183 346 N C 1.555 177.086 175.510 0.034 0.000 1.016 346 N CA 0.837 53.929 53.050 0.069 0.000 0.866 346 N CB -0.376 38.170 38.487 0.100 0.000 0.980 346 N HN 0.249 nan 8.380 nan 0.000 0.430 347 N N 0.834 119.542 118.700 0.013 0.000 2.166 347 N HA -0.039 4.691 4.740 -0.017 0.000 0.186 347 N C 1.546 177.055 175.510 -0.003 0.000 1.019 347 N CA 1.049 54.101 53.050 0.003 0.000 0.856 347 N CB -0.347 38.139 38.487 -0.002 0.000 0.993 347 N HN 0.229 nan 8.380 nan 0.000 0.426 348 A N 0.992 123.810 122.820 -0.003 0.000 1.930 348 A HA -0.039 4.271 4.320 -0.017 0.000 0.217 348 A C 2.283 179.863 177.584 -0.007 0.000 1.175 348 A CA 0.793 52.825 52.037 -0.009 0.000 0.627 348 A CB -0.571 18.424 19.000 -0.007 0.000 0.815 348 A HN 0.226 nan 8.150 nan 0.000 0.443 349 I N -0.494 120.080 120.570 0.007 0.000 2.286 349 I HA -0.240 3.920 4.170 -0.017 0.000 0.248 349 I C 2.237 178.348 176.117 -0.009 0.000 1.115 349 I CA 1.034 62.338 61.300 0.006 0.000 1.392 349 I CB -0.310 37.704 38.000 0.023 0.000 1.065 349 I HN 0.276 nan 8.210 nan 0.000 0.418 350 L N 0.175 121.393 121.223 -0.009 0.000 2.201 350 L HA -0.215 4.114 4.340 -0.017 0.000 0.212 350 L C 2.637 179.495 176.870 -0.020 0.000 1.105 350 L CA 1.073 55.905 54.840 -0.014 0.000 0.775 350 L CB -0.437 41.618 42.059 -0.007 0.000 0.913 350 L HN 0.359 nan 8.230 nan 0.000 0.440 351 Q N 0.331 120.115 119.800 -0.027 0.000 2.079 351 Q HA -0.198 4.132 4.340 -0.017 0.000 0.200 351 Q C 2.362 178.316 176.000 -0.075 0.000 0.974 351 Q CA 1.345 57.121 55.803 -0.044 0.000 0.840 351 Q CB 0.015 28.728 28.738 -0.042 0.000 0.898 351 Q HN 0.500 nan 8.270 nan 0.000 0.430 352 L N -0.267 120.912 121.223 -0.073 0.000 2.042 352 L HA -0.215 4.115 4.340 -0.017 0.000 0.210 352 L C 2.413 179.237 176.870 -0.077 0.000 1.076 352 L CA 0.913 55.679 54.840 -0.123 0.000 0.749 352 L CB -0.473 41.569 42.059 -0.028 0.000 0.893 352 L HN 0.132 nan 8.230 nan 0.000 0.432 353 V N 0.058 119.978 119.914 0.010 0.000 2.287 353 V HA -0.354 3.756 4.120 -0.017 0.000 0.248 353 V C 2.585 178.694 176.094 0.026 0.000 1.053 353 V CA 2.119 64.449 62.300 0.050 0.000 1.027 353 V CB -0.596 31.232 31.823 0.008 0.000 0.646 353 V HN 0.467 nan 8.190 nan 0.000 0.447 354 K N 0.283 120.674 120.400 -0.015 0.000 2.032 354 K HA -0.280 4.030 4.320 -0.017 0.000 0.209 354 K C 2.331 178.913 176.600 -0.030 0.000 1.048 354 K CA 2.111 58.386 56.287 -0.019 0.000 0.927 354 K CB -0.204 32.279 32.500 -0.029 0.000 0.712 354 K HN 0.394 nan 8.250 nan 0.000 0.441 355 K N -0.572 119.774 120.400 -0.090 0.000 2.057 355 K HA -0.153 4.156 4.320 -0.017 0.000 0.206 355 K C 2.001 178.560 176.600 -0.068 0.000 1.050 355 K CA 1.331 57.541 56.287 -0.129 0.000 0.935 355 K CB -0.116 32.237 32.500 -0.246 0.000 0.715 355 K HN 0.151 nan 8.250 nan 0.000 0.439 356 Y N 1.325 121.624 120.300 -0.002 0.000 2.293 356 Y HA -0.083 4.457 4.550 -0.017 0.000 0.291 356 Y C 2.091 177.989 175.900 -0.002 0.000 1.137 356 Y CA 0.975 59.079 58.100 0.007 0.000 1.202 356 Y CB -0.130 38.342 38.460 0.019 0.000 0.990 356 Y HN 0.032 nan 8.280 nan 0.000 0.537 357 K N -0.667 119.812 120.400 0.132 0.000 2.057 357 K HA -0.175 4.135 4.320 -0.017 0.000 0.207 357 K C 2.516 179.146 176.600 0.051 0.000 1.049 357 K CA 1.530 57.854 56.287 0.062 0.000 0.931 357 K CB -0.369 32.147 32.500 0.027 0.000 0.714 357 K HN 0.111 nan 8.250 nan 0.000 0.440 358 S N 0.682 116.406 115.700 0.040 0.000 2.382 358 S HA -0.089 4.370 4.470 -0.017 0.000 0.228 358 S C 1.801 176.425 174.600 0.040 0.000 1.027 358 S CA 1.134 59.350 58.200 0.027 0.000 0.991 358 S CB -0.050 63.156 63.200 0.009 0.000 0.823 358 S HN 0.199 nan 8.310 nan 0.000 0.469 359 M N 0.551 120.190 119.600 0.065 0.000 2.595 359 M HA 0.179 4.649 4.480 -0.017 0.000 0.248 359 M C 0.105 176.447 176.300 0.070 0.000 1.119 359 M CA 0.484 55.825 55.300 0.069 0.000 1.079 359 M CB -0.100 32.569 32.600 0.114 0.000 1.472 359 M HN 0.103 nan 8.290 nan 0.000 0.501 360 K N 1.303 121.751 120.400 0.079 0.000 3.244 360 K HA -0.161 4.149 4.320 -0.017 0.000 0.270 360 K C -0.531 176.123 176.600 0.090 0.000 1.016 360 K CA -0.080 56.252 56.287 0.077 0.000 0.754 360 K CB -2.039 30.508 32.500 0.078 0.000 1.326 360 K HN 0.238 nan 8.250 nan 0.000 0.465 361 L N 1.891 123.174 121.223 0.100 0.000 2.601 361 L HA -0.053 4.277 4.340 -0.017 0.000 0.277 361 L C 0.547 177.493 176.870 0.127 0.000 1.219 361 L CA 1.134 56.019 54.840 0.076 0.000 0.915 361 L CB 0.317 42.361 42.059 -0.025 0.000 1.160 361 L HN 0.139 nan 8.230 nan 0.000 0.494 362 E N 3.724 123.995 120.200 0.118 0.000 2.250 362 E HA 0.144 4.484 4.350 -0.017 0.000 0.269 362 E C 0.414 177.066 176.600 0.087 0.000 1.018 362 E CA -0.609 55.876 56.400 0.142 0.000 0.873 362 E CB 1.302 31.092 29.700 0.149 0.000 1.134 362 E HN 0.544 nan 8.360 nan 0.000 0.403 363 K N 1.173 121.622 120.400 0.081 0.000 2.103 363 K HA -0.235 4.075 4.320 -0.017 0.000 0.207 363 K C 1.309 177.825 176.600 -0.139 0.000 1.048 363 K CA 1.603 57.829 56.287 -0.102 0.000 0.930 363 K CB 0.149 32.652 32.500 0.005 0.000 0.716 363 K HN 0.369 nan 8.250 nan 0.000 0.444 364 E N 0.593 120.683 120.200 -0.183 0.000 2.110 364 E HA -0.181 4.159 4.350 -0.017 0.000 0.193 364 E C 1.700 178.029 176.600 -0.452 0.000 0.988 364 E CA 1.601 57.752 56.400 -0.414 0.000 0.804 364 E CB 0.070 29.282 29.700 -0.814 0.000 0.745 364 E HN 0.403 nan 8.360 nan 0.000 0.458 365 E N -0.497 119.511 120.200 -0.320 0.000 2.076 365 E HA -0.119 4.220 4.350 -0.017 0.000 0.190 365 E C 1.789 178.291 176.600 -0.163 0.000 0.979 365 E CA 0.581 56.851 56.400 -0.216 0.000 0.807 365 E CB -0.204 29.445 29.700 -0.085 0.000 0.761 365 E HN 0.219 nan 8.360 nan 0.000 0.454 366 F N 2.256 122.001 119.950 -0.342 0.000 2.065 366 F HA -0.261 4.256 4.527 -0.015 0.000 0.298 366 F C 2.216 177.832 175.800 -0.306 0.000 1.112 366 F CA 1.794 59.548 58.000 -0.409 0.000 1.212 366 F CB -0.719 37.836 39.000 -0.743 0.000 0.975 366 F HN -0.072 nan 8.300 nan 0.000 0.476 367 V N -2.146 117.385 119.914 -0.639 0.000 2.515 367 V HA -0.181 3.929 4.120 -0.017 0.000 0.250 367 V C 2.010 177.930 176.094 -0.291 0.000 1.058 367 V CA 2.315 64.244 62.300 -0.619 0.000 1.064 367 V CB -1.696 29.925 31.823 -0.336 0.000 0.675 367 V HN 0.461 nan 8.190 nan 0.000 0.461 368 T N 1.034 115.449 114.554 -0.230 0.000 2.857 368 T HA 0.084 4.424 4.350 -0.017 0.000 0.266 368 T C 1.898 176.547 174.700 -0.086 0.000 1.048 368 T CA 1.844 63.868 62.100 -0.126 0.000 1.139 368 T CB -0.335 68.450 68.868 -0.138 0.000 0.874 368 T HN 0.419 nan 8.240 nan 0.000 0.455 369 L N 0.458 121.610 121.223 -0.119 0.000 2.093 369 L HA -0.058 4.272 4.340 -0.017 0.000 0.208 369 L C 2.677 179.511 176.870 -0.061 0.000 1.085 369 L CA 1.237 56.040 54.840 -0.061 0.000 0.755 369 L CB -0.394 41.642 42.059 -0.037 0.000 0.904 369 L HN 0.200 nan 8.230 nan 0.000 0.435 370 K N -0.007 120.295 120.400 -0.165 0.000 2.057 370 K HA -0.173 4.137 4.320 -0.017 0.000 0.207 370 K C 2.218 178.900 176.600 0.137 0.000 1.049 370 K CA 1.462 57.678 56.287 -0.119 0.000 0.931 370 K CB -0.227 32.023 32.500 -0.416 0.000 0.714 370 K HN 0.292 nan 8.250 nan 0.000 0.440 371 A N 1.381 124.306 122.820 0.175 0.000 1.898 371 A HA -0.127 4.183 4.320 -0.017 0.000 0.216 371 A C 2.101 179.721 177.584 0.061 0.000 1.181 371 A CA 1.199 53.315 52.037 0.132 0.000 0.620 371 A CB -0.518 18.492 19.000 0.017 0.000 0.819 371 A HN 0.171 nan 8.150 nan 0.000 0.442 372 I N -0.188 120.406 120.570 0.041 0.000 2.226 372 I HA -0.279 3.881 4.170 -0.017 0.000 0.245 372 I C 2.957 179.100 176.117 0.043 0.000 1.100 372 I CA 1.012 62.334 61.300 0.036 0.000 1.374 372 I CB -0.316 37.698 38.000 0.023 0.000 1.057 372 I HN 0.357 nan 8.210 nan 0.000 0.413 373 A N 0.683 123.530 122.820 0.046 0.000 1.940 373 A HA -0.230 4.080 4.320 -0.017 0.000 0.219 373 A C 2.250 179.875 177.584 0.069 0.000 1.176 373 A CA 1.592 53.658 52.037 0.047 0.000 0.631 373 A CB -0.771 18.252 19.000 0.038 0.000 0.814 373 A HN 0.392 nan 8.150 nan 0.000 0.446 374 L N -0.222 121.060 121.223 0.098 0.000 1.994 374 L HA -0.072 4.258 4.340 -0.017 0.000 0.208 374 L C 2.645 179.583 176.870 0.112 0.000 1.071 374 L CA 2.408 57.318 54.840 0.117 0.000 0.745 374 L CB -0.830 41.292 42.059 0.106 0.000 0.892 374 L HN 0.320 nan 8.230 nan 0.000 0.431 375 A N -0.926 121.949 122.820 0.091 0.000 1.969 375 A HA -0.175 4.135 4.320 -0.017 0.000 0.218 375 A C 1.924 179.553 177.584 0.074 0.000 1.169 375 A CA 1.594 53.689 52.037 0.096 0.000 0.635 375 A CB -0.722 18.324 19.000 0.078 0.000 0.810 375 A HN 0.585 nan 8.150 nan 0.000 0.445 376 N N -0.249 118.485 118.700 0.057 0.000 2.279 376 N HA 0.017 4.747 4.740 -0.017 0.000 0.226 376 N C 1.066 176.598 175.510 0.036 0.000 1.126 376 N CA 0.713 53.785 53.050 0.037 0.000 0.846 376 N CB -0.073 38.426 38.487 0.019 0.000 1.050 376 N HN 0.360 nan 8.380 nan 0.000 0.502 377 S N -0.966 114.766 115.700 0.054 0.000 2.607 377 S HA 0.005 4.465 4.470 -0.017 0.000 0.224 377 S C 0.052 174.675 174.600 0.038 0.000 0.969 377 S CA -0.007 58.223 58.200 0.050 0.000 0.927 377 S CB -0.015 63.232 63.200 0.078 0.000 0.772 377 S HN 0.258 nan 8.310 nan 0.000 0.533 378 D N 1.295 121.713 120.400 0.030 0.000 2.800 378 D HA -0.139 4.491 4.640 -0.017 0.000 0.232 378 D C -0.112 176.187 176.300 -0.001 0.000 1.137 378 D CA 0.970 54.975 54.000 0.009 0.000 0.718 378 D CB -1.802 38.997 40.800 -0.001 0.000 1.084 378 D HN 0.559 nan 8.370 nan 0.000 0.432 379 S N -0.704 115.008 115.700 0.020 0.000 2.558 379 S HA 0.113 4.573 4.470 -0.017 0.000 0.288 379 S C 1.684 176.230 174.600 -0.090 0.000 1.318 379 S CA -0.068 58.134 58.200 0.004 0.000 1.056 379 S CB 0.595 63.843 63.200 0.079 0.000 0.853 379 S HN 0.213 nan 8.310 nan 0.000 0.505 380 M N 3.512 122.950 119.600 -0.271 0.000 2.659 380 M HA 0.061 4.531 4.480 -0.017 0.000 0.243 380 M C 0.357 176.408 176.300 -0.415 0.000 1.111 380 M CA 0.883 55.949 55.300 -0.389 0.000 1.070 380 M CB -0.237 32.042 32.600 -0.533 0.000 1.525 380 M HN 0.742 nan 8.290 nan 0.000 0.517 381 H N -0.930 118.150 119.070 0.018 0.000 2.674 381 H HA 0.374 4.921 4.556 -0.016 0.000 0.274 381 H C -0.049 175.285 175.328 0.009 0.000 1.121 381 H CA -0.488 55.568 56.048 0.013 0.000 1.132 381 H CB 0.442 30.214 29.762 0.015 0.000 1.606 381 H HN 0.187 nan 8.280 nan 0.000 0.558 382 I N 1.622 122.235 120.570 0.072 0.000 2.648 382 I HA -0.085 4.074 4.170 -0.017 0.000 0.284 382 I C 1.041 177.178 176.117 0.033 0.000 1.153 382 I CA 0.565 61.894 61.300 0.048 0.000 1.426 382 I CB 1.222 39.238 38.000 0.027 0.000 1.381 382 I HN 0.404 nan 8.210 nan 0.000 0.571 383 E N 2.683 122.896 120.200 0.021 0.000 2.057 383 E HA -0.087 4.253 4.350 -0.017 0.000 0.190 383 E C 0.149 176.749 176.600 0.001 0.000 0.969 383 E CA 0.677 57.082 56.400 0.009 0.000 0.812 383 E CB 0.213 29.912 29.700 -0.001 0.000 0.777 383 E HN 0.502 nan 8.360 nan 0.000 0.455 384 D N 0.825 121.221 120.400 -0.007 0.000 2.505 384 D HA 0.087 4.716 4.640 -0.017 0.000 0.242 384 D C 0.796 177.093 176.300 -0.005 0.000 1.136 384 D CA -0.163 53.831 54.000 -0.010 0.000 0.954 384 D CB 1.012 41.799 40.800 -0.021 0.000 1.002 384 D HN -0.167 nan 8.370 nan 0.000 0.512 385 V N 2.988 122.902 119.914 0.000 0.000 2.282 385 V HA -0.251 3.858 4.120 -0.017 0.000 0.249 385 V C 2.189 178.286 176.094 0.005 0.000 1.057 385 V CA 1.766 64.069 62.300 0.004 0.000 1.032 385 V CB -0.271 31.554 31.823 0.003 0.000 0.645 385 V HN 0.522 nan 8.190 nan 0.000 0.447 386 E N 0.065 120.267 120.200 0.002 0.000 2.110 386 E HA -0.173 4.167 4.350 -0.017 0.000 0.193 386 E C 2.300 178.902 176.600 0.003 0.000 0.988 386 E CA 1.238 57.641 56.400 0.004 0.000 0.804 386 E CB -0.309 29.392 29.700 0.001 0.000 0.745 386 E HN 0.621 nan 8.360 nan 0.000 0.458 387 A N 0.894 123.712 122.820 -0.003 0.000 1.930 387 A HA -0.100 4.210 4.320 -0.017 0.000 0.217 387 A C 2.454 180.040 177.584 0.002 0.000 1.175 387 A CA 0.866 52.899 52.037 -0.007 0.000 0.627 387 A CB -0.396 18.591 19.000 -0.021 0.000 0.815 387 A HN 0.099 nan 8.150 nan 0.000 0.443 388 V N -0.191 119.727 119.914 0.006 0.000 2.358 388 V HA -0.284 3.826 4.120 -0.017 0.000 0.246 388 V C 2.581 178.694 176.094 0.031 0.000 1.047 388 V CA 2.142 64.456 62.300 0.023 0.000 1.035 388 V CB -0.848 30.990 31.823 0.026 0.000 0.658 388 V HN 0.627 nan 8.190 nan 0.000 0.452 389 Q N -0.355 119.459 119.800 0.024 0.000 2.124 389 Q HA -0.254 4.076 4.340 -0.017 0.000 0.202 389 Q C 2.321 178.341 176.000 0.034 0.000 0.977 389 Q CA 1.570 57.390 55.803 0.029 0.000 0.850 389 Q CB -0.177 28.575 28.738 0.023 0.000 0.901 389 Q HN 0.378 nan 8.270 nan 0.000 0.429 390 K N 0.850 121.265 120.400 0.026 0.000 2.057 390 K HA -0.156 4.154 4.320 -0.017 0.000 0.207 390 K C 1.739 178.358 176.600 0.032 0.000 1.049 390 K CA 0.824 57.126 56.287 0.024 0.000 0.931 390 K CB -0.455 32.053 32.500 0.013 0.000 0.714 390 K HN 0.129 nan 8.250 nan 0.000 0.440 391 L N 1.204 122.449 121.223 0.036 0.000 2.046 391 L HA -0.170 4.160 4.340 -0.017 0.000 0.208 391 L C 1.948 178.852 176.870 0.057 0.000 1.077 391 L CA 1.731 56.599 54.840 0.048 0.000 0.747 391 L CB -0.605 41.494 42.059 0.066 0.000 0.896 391 L HN 0.287 nan 8.230 nan 0.000 0.432 392 Q N -0.543 119.293 119.800 0.060 0.000 2.112 392 Q HA -0.245 4.085 4.340 -0.017 0.000 0.206 392 Q C 1.862 177.921 176.000 0.098 0.000 0.987 392 Q CA 1.950 57.795 55.803 0.069 0.000 0.858 392 Q CB -0.284 28.488 28.738 0.056 0.000 0.905 392 Q HN 0.560 nan 8.270 nan 0.000 0.420 393 D N -0.165 120.287 120.400 0.087 0.000 2.117 393 D HA -0.117 4.512 4.640 -0.017 0.000 0.197 393 D C 1.985 178.326 176.300 0.068 0.000 0.987 393 D CA 0.864 54.920 54.000 0.094 0.000 0.829 393 D CB -0.228 40.604 40.800 0.055 0.000 0.961 393 D HN 0.036 nan 8.370 nan 0.000 0.460 394 V N 0.887 120.830 119.914 0.049 0.000 2.332 394 V HA -0.213 3.897 4.120 -0.017 0.000 0.248 394 V C 2.542 178.663 176.094 0.046 0.000 1.055 394 V CA 1.243 63.563 62.300 0.033 0.000 1.038 394 V CB -0.379 31.459 31.823 0.024 0.000 0.651 394 V HN 0.197 nan 8.190 nan 0.000 0.450 395 L N -1.028 120.234 121.223 0.066 0.000 2.131 395 L HA -0.124 4.206 4.340 -0.017 0.000 0.206 395 L C 2.513 179.457 176.870 0.123 0.000 1.087 395 L CA 1.685 56.567 54.840 0.070 0.000 0.767 395 L CB -0.801 41.291 42.059 0.055 0.000 0.917 395 L HN 0.466 nan 8.230 nan 0.000 0.441 396 H N 0.305 119.389 119.070 0.022 0.000 2.353 396 H HA -0.239 4.306 4.556 -0.018 0.000 0.300 396 H C 2.234 177.582 175.328 0.034 0.000 1.090 396 H CA 1.782 57.846 56.048 0.027 0.000 1.327 396 H CB 0.336 30.113 29.762 0.026 0.000 1.383 396 H HN 0.367 nan 8.280 nan 0.000 0.508 397 E N 0.382 120.551 120.200 -0.050 0.000 2.085 397 E HA -0.201 4.139 4.350 -0.017 0.000 0.194 397 E C 2.330 178.928 176.600 -0.004 0.000 0.994 397 E CA 1.015 57.352 56.400 -0.106 0.000 0.801 397 E CB -0.168 29.493 29.700 -0.066 0.000 0.743 397 E HN 0.574 nan 8.360 nan 0.000 0.453 398 A N 1.029 123.874 122.820 0.042 0.000 1.902 398 A HA -0.183 4.127 4.320 -0.017 0.000 0.217 398 A C 2.153 179.801 177.584 0.106 0.000 1.181 398 A CA 1.432 53.512 52.037 0.070 0.000 0.623 398 A CB -0.707 18.327 19.000 0.058 0.000 0.818 398 A HN 0.398 nan 8.150 nan 0.000 0.443 399 L N -0.517 120.773 121.223 0.110 0.000 2.017 399 L HA -0.196 4.134 4.340 -0.017 0.000 0.208 399 L C 2.481 179.454 176.870 0.172 0.000 1.073 399 L CA 2.190 57.116 54.840 0.143 0.000 0.745 399 L CB -0.600 41.550 42.059 0.151 0.000 0.894 399 L HN 0.377 nan 8.230 nan 0.000 0.432 400 Q N -0.312 119.562 119.800 0.123 0.000 2.050 400 Q HA -0.203 4.127 4.340 -0.017 0.000 0.202 400 Q C 2.006 178.048 176.000 0.070 0.000 0.980 400 Q CA 1.849 57.697 55.803 0.075 0.000 0.840 400 Q CB -0.520 28.194 28.738 -0.040 0.000 0.898 400 Q HN 0.588 nan 8.270 nan 0.000 0.424 401 D N -0.180 120.261 120.400 0.068 0.000 2.097 401 D HA -0.161 4.469 4.640 -0.017 0.000 0.195 401 D C 1.798 178.162 176.300 0.106 0.000 0.989 401 D CA 0.910 54.954 54.000 0.074 0.000 0.827 401 D CB -0.463 40.385 40.800 0.080 0.000 0.966 401 D HN 0.256 nan 8.370 nan 0.000 0.456 402 Y N 1.983 122.304 120.300 0.035 0.000 2.128 402 Y HA -0.224 4.317 4.550 -0.016 0.000 0.284 402 Y C 2.063 177.988 175.900 0.041 0.000 1.154 402 Y CA 1.673 59.783 58.100 0.018 0.000 1.149 402 Y CB 0.065 38.499 38.460 -0.044 0.000 0.976 402 Y HN -0.121 nan 8.280 nan 0.000 0.505 403 E N 0.081 120.326 120.200 0.075 0.000 2.150 403 E HA -0.128 4.212 4.350 -0.017 0.000 0.193 403 E C 2.384 178.982 176.600 -0.002 0.000 0.985 403 E CA 0.958 57.380 56.400 0.037 0.000 0.814 403 E CB -0.611 29.158 29.700 0.114 0.000 0.752 403 E HN 0.584 nan 8.360 nan 0.000 0.466 404 A N 0.993 123.814 122.820 0.002 0.000 1.930 404 A HA -0.041 4.269 4.320 -0.017 0.000 0.217 404 A C 2.398 179.961 177.584 -0.034 0.000 1.175 404 A CA 1.800 53.836 52.037 -0.002 0.000 0.627 404 A CB -0.723 18.282 19.000 0.008 0.000 0.815 404 A HN 0.325 nan 8.150 nan 0.000 0.443 405 G N -1.913 106.842 108.800 -0.075 0.000 2.459 405 G HA2 0.015 3.965 3.960 -0.017 0.000 0.213 405 G HA3 0.015 3.965 3.960 -0.017 0.000 0.213 405 G C 1.486 176.291 174.900 -0.159 0.000 1.155 405 G CA 0.564 45.611 45.100 -0.088 0.000 0.811 405 G HN 0.427 nan 8.290 nan 0.000 0.534 406 Q N -0.139 119.480 119.800 -0.302 0.000 2.396 406 Q HA 0.115 4.445 4.340 -0.017 0.000 0.209 406 Q C 0.139 175.873 176.000 -0.444 0.000 0.906 406 Q CA 0.450 56.010 55.803 -0.405 0.000 0.927 406 Q CB 0.558 28.854 28.738 -0.738 0.000 1.069 406 Q HN 0.527 nan 8.270 nan 0.000 0.523 407 H N -0.130 118.846 119.070 -0.156 0.000 2.535 407 H HA 0.310 4.856 4.556 -0.017 0.000 0.232 407 H C 0.723 176.025 175.328 -0.043 0.000 1.405 407 H CA -0.108 55.895 56.048 -0.074 0.000 1.224 407 H CB 0.321 30.054 29.762 -0.048 0.000 1.763 407 H HN 0.093 nan 8.280 nan 0.000 0.529 408 M N 0.377 119.981 119.600 0.006 0.000 2.358 408 M HA -0.145 4.325 4.480 -0.017 0.000 0.264 408 M C 2.365 178.682 176.300 0.029 0.000 1.064 408 M CA 1.375 56.682 55.300 0.012 0.000 1.093 408 M CB 0.112 32.703 32.600 -0.014 0.000 1.401 408 M HN 0.336 nan 8.290 nan 0.000 0.440 409 E N 0.208 120.433 120.200 0.043 0.000 2.268 409 E HA -0.183 4.156 4.350 -0.017 0.000 0.195 409 E C -0.157 176.478 176.600 0.058 0.000 0.995 409 E CA 1.254 57.683 56.400 0.048 0.000 0.836 409 E CB -0.216 29.517 29.700 0.055 0.000 0.763 409 E HN 0.319 nan 8.360 nan 0.000 0.491 410 D N 0.922 121.368 120.400 0.077 0.000 2.375 410 D HA 0.187 4.816 4.640 -0.017 0.000 0.259 410 D C -2.035 174.296 176.300 0.051 0.000 1.235 410 D CA -2.427 51.608 54.000 0.057 0.000 0.924 410 D CB 1.567 42.397 40.800 0.050 0.000 1.143 410 D HN -0.180 nan 8.370 nan 0.000 0.529 411 P HA -0.041 nan 4.420 nan 0.000 0.231 411 P C 0.632 177.954 177.300 0.037 0.000 1.158 411 P CA 0.427 63.548 63.100 0.036 0.000 0.763 411 P CB 0.323 32.040 31.700 0.027 0.000 0.805 412 R N -0.857 119.663 120.500 0.033 0.000 2.509 412 R HA 0.231 4.560 4.340 -0.017 0.000 0.300 412 R C 2.133 178.451 176.300 0.030 0.000 0.985 412 R CA -0.276 55.843 56.100 0.033 0.000 1.092 412 R CB -0.019 30.296 30.300 0.026 0.000 1.237 412 R HN 0.042 nan 8.270 nan 0.000 0.546 413 R N 0.988 121.503 120.500 0.025 0.000 2.092 413 R HA -0.062 4.268 4.340 -0.017 0.000 0.231 413 R C 1.910 178.227 176.300 0.028 0.000 1.119 413 R CA 1.531 57.633 56.100 0.002 0.000 0.970 413 R CB -0.036 30.229 30.300 -0.058 0.000 0.864 413 R HN 0.194 nan 8.270 nan 0.000 0.440 414 A N 0.210 123.066 122.820 0.060 0.000 1.883 414 A HA -0.096 4.214 4.320 -0.017 0.000 0.217 414 A C 2.320 179.948 177.584 0.074 0.000 1.186 414 A CA 1.776 53.867 52.037 0.091 0.000 0.624 414 A CB -1.240 17.839 19.000 0.132 0.000 0.822 414 A HN 0.563 nan 8.150 nan 0.000 0.444 415 G N -0.478 108.360 108.800 0.064 0.000 2.422 415 G HA2 -0.212 3.738 3.960 -0.017 0.000 0.218 415 G HA3 -0.212 3.738 3.960 -0.017 0.000 0.218 415 G C 1.652 176.568 174.900 0.026 0.000 1.146 415 G CA 1.049 46.173 45.100 0.040 0.000 0.769 415 G HN 0.580 nan 8.290 nan 0.000 0.547 416 K N -0.383 120.033 120.400 0.027 0.000 2.063 416 K HA -0.054 4.256 4.320 -0.017 0.000 0.208 416 K C 2.657 179.281 176.600 0.041 0.000 1.048 416 K CA 1.272 57.573 56.287 0.023 0.000 0.928 416 K CB -0.220 32.290 32.500 0.018 0.000 0.713 416 K HN 0.192 nan 8.250 nan 0.000 0.442 417 M N 0.717 120.353 119.600 0.060 0.000 2.080 417 M HA -0.155 4.315 4.480 -0.017 0.000 0.260 417 M C 2.265 178.613 176.300 0.079 0.000 1.068 417 M CA 1.596 56.955 55.300 0.098 0.000 1.109 417 M CB -0.901 31.752 32.600 0.088 0.000 1.342 417 M HN 0.168 nan 8.290 nan 0.000 0.405 418 L N -0.799 120.445 121.223 0.035 0.000 2.131 418 L HA -0.181 4.149 4.340 -0.017 0.000 0.210 418 L C 2.432 179.303 176.870 0.002 0.000 1.092 418 L CA 0.970 55.810 54.840 -0.000 0.000 0.759 418 L CB -0.511 41.514 42.059 -0.056 0.000 0.903 418 L HN 0.315 nan 8.230 nan 0.000 0.435 419 M N -0.573 119.029 119.600 0.004 0.000 2.630 419 M HA -0.093 4.377 4.480 -0.017 0.000 0.254 419 M C 2.044 178.333 176.300 -0.018 0.000 1.092 419 M CA 1.369 56.664 55.300 -0.009 0.000 1.087 419 M CB -0.351 32.243 32.600 -0.011 0.000 1.453 419 M HN 0.391 nan 8.290 nan 0.000 0.509 420 T N -2.209 112.344 114.554 -0.002 0.000 3.067 420 T HA 0.066 4.406 4.350 -0.017 0.000 0.261 420 T C 1.573 176.269 174.700 -0.008 0.000 1.110 420 T CA 0.339 62.413 62.100 -0.044 0.000 1.113 420 T CB -0.272 68.561 68.868 -0.057 0.000 0.917 420 T HN 0.349 nan 8.240 nan 0.000 0.499 421 L N 0.825 122.062 121.223 0.023 0.000 2.093 421 L HA 0.075 4.405 4.340 -0.017 0.000 0.208 421 L C -0.363 176.508 176.870 0.001 0.000 1.085 421 L CA 1.010 55.866 54.840 0.027 0.000 0.755 421 L CB -1.469 40.602 42.059 0.021 0.000 0.904 421 L HN 0.216 nan 8.230 nan 0.000 0.435 422 P HA -0.218 nan 4.420 nan 0.000 0.216 422 P C 1.771 179.057 177.300 -0.023 0.000 1.153 422 P CA 1.186 64.274 63.100 -0.018 0.000 0.858 422 P CB 0.061 31.747 31.700 -0.022 0.000 0.789 423 L N -1.006 120.195 121.223 -0.036 0.000 2.083 423 L HA -0.114 4.216 4.340 -0.017 0.000 0.209 423 L C 2.111 178.964 176.870 -0.028 0.000 1.083 423 L CA 1.603 56.418 54.840 -0.042 0.000 0.752 423 L CB -1.507 40.508 42.059 -0.073 0.000 0.899 423 L HN -0.127 nan 8.230 nan 0.000 0.433 424 L N -0.351 120.864 121.223 -0.013 0.000 2.046 424 L HA -0.199 4.131 4.340 -0.017 0.000 0.208 424 L C 2.716 179.581 176.870 -0.009 0.000 1.077 424 L CA 1.954 56.799 54.840 0.008 0.000 0.747 424 L CB -0.711 41.378 42.059 0.049 0.000 0.896 424 L HN 0.314 nan 8.230 nan 0.000 0.432 425 R N -0.403 120.090 120.500 -0.012 0.000 2.081 425 R HA -0.198 4.132 4.340 -0.017 0.000 0.235 425 R C 2.397 178.683 176.300 -0.024 0.000 1.131 425 R CA 2.036 58.124 56.100 -0.021 0.000 0.960 425 R CB -0.664 29.627 30.300 -0.015 0.000 0.856 425 R HN 0.657 nan 8.270 nan 0.000 0.436 426 Q N -0.798 118.991 119.800 -0.019 0.000 2.061 426 Q HA -0.152 4.178 4.340 -0.017 0.000 0.204 426 Q C 1.441 177.432 176.000 -0.014 0.000 0.984 426 Q CA 2.450 58.243 55.803 -0.016 0.000 0.846 426 Q CB -0.149 28.579 28.738 -0.017 0.000 0.902 426 Q HN 0.414 nan 8.270 nan 0.000 0.421 427 T N 0.118 114.663 114.554 -0.015 0.000 2.777 427 T HA -0.080 4.260 4.350 -0.017 0.000 0.266 427 T C 2.012 176.703 174.700 -0.014 0.000 1.040 427 T CA 1.308 63.403 62.100 -0.009 0.000 1.141 427 T CB -0.185 68.679 68.868 -0.006 0.000 0.868 427 T HN 0.249 nan 8.240 nan 0.000 0.444 428 S N 1.141 116.817 115.700 -0.040 0.000 2.383 428 S HA -0.098 4.362 4.470 -0.017 0.000 0.227 428 S C 2.374 176.930 174.600 -0.073 0.000 1.026 428 S CA 1.210 59.356 58.200 -0.088 0.000 0.981 428 S CB -0.615 62.506 63.200 -0.132 0.000 0.818 428 S HN 0.509 nan 8.310 nan 0.000 0.472 429 T N 2.367 116.896 114.554 -0.041 0.000 2.708 429 T HA -0.077 4.263 4.350 -0.017 0.000 0.266 429 T C 1.783 176.492 174.700 0.014 0.000 1.037 429 T CA 1.191 63.280 62.100 -0.019 0.000 1.146 429 T CB -0.184 68.676 68.868 -0.013 0.000 0.865 429 T HN 0.407 nan 8.240 nan 0.000 0.435 430 K N 0.938 121.351 120.400 0.023 0.000 2.097 430 K HA 0.092 4.402 4.320 -0.017 0.000 0.205 430 K C 2.656 179.321 176.600 0.107 0.000 1.050 430 K CA 1.059 57.378 56.287 0.053 0.000 0.938 430 K CB -0.223 32.297 32.500 0.034 0.000 0.718 430 K HN 0.263 nan 8.250 nan 0.000 0.442 431 A N 1.093 123.973 122.820 0.101 0.000 1.930 431 A HA -0.107 4.202 4.320 -0.017 0.000 0.217 431 A C 2.361 180.132 177.584 0.312 0.000 1.175 431 A CA 1.238 53.406 52.037 0.217 0.000 0.627 431 A CB -0.600 18.489 19.000 0.150 0.000 0.815 431 A HN 0.055 nan 8.150 nan 0.000 0.443 432 V N -0.073 119.926 119.914 0.141 0.000 2.295 432 V HA -0.340 3.769 4.120 -0.017 0.000 0.246 432 V C 2.667 178.919 176.094 0.264 0.000 1.049 432 V CA 2.358 64.764 62.300 0.177 0.000 1.024 432 V CB -0.917 30.945 31.823 0.066 0.000 0.648 432 V HN 0.652 nan 8.190 nan 0.000 0.447 433 Q N -0.868 119.042 119.800 0.183 0.000 2.061 433 Q HA -0.287 4.043 4.340 -0.017 0.000 0.204 433 Q C 2.226 178.357 176.000 0.219 0.000 0.984 433 Q CA 2.328 58.232 55.803 0.168 0.000 0.846 433 Q CB -0.318 28.482 28.738 0.103 0.000 0.902 433 Q HN 0.806 nan 8.270 nan 0.000 0.421 434 H N -0.588 118.551 119.070 0.114 0.000 2.321 434 H HA -0.136 4.410 4.556 -0.017 0.000 0.300 434 H C 1.410 176.702 175.328 -0.060 0.000 1.087 434 H CA 1.828 57.870 56.048 -0.010 0.000 1.319 434 H CB -0.061 29.646 29.762 -0.091 0.000 1.379 434 H HN 0.175 nan 8.280 nan 0.000 0.501 435 F N -1.415 118.699 119.950 0.274 0.000 2.367 435 F HA -0.057 4.461 4.527 -0.016 0.000 0.298 435 F C 2.037 177.956 175.800 0.198 0.000 1.094 435 F CA 0.668 58.821 58.000 0.255 0.000 1.409 435 F CB -0.406 38.827 39.000 0.389 0.000 1.064 435 F HN 0.214 nan 8.300 nan 0.000 0.528 436 Y N 1.210 121.649 120.300 0.232 0.000 2.181 436 Y HA -0.259 4.280 4.550 -0.018 0.000 0.288 436 Y C 1.984 177.918 175.900 0.057 0.000 1.146 436 Y CA 1.977 60.158 58.100 0.136 0.000 1.164 436 Y CB -0.768 37.758 38.460 0.110 0.000 0.982 436 Y HN 0.064 nan 8.280 nan 0.000 0.515 437 N N -0.199 118.571 118.700 0.117 0.000 2.188 437 N HA -0.164 4.566 4.740 -0.017 0.000 0.184 437 N C 1.750 177.192 175.510 -0.113 0.000 1.018 437 N CA 1.362 54.402 53.050 -0.017 0.000 0.858 437 N CB -0.165 38.285 38.487 -0.062 0.000 0.989 437 N HN 0.323 nan 8.380 nan 0.000 0.426 438 I N 1.382 121.864 120.570 -0.147 0.000 2.286 438 I HA -0.263 3.897 4.170 -0.017 0.000 0.248 438 I C 2.501 178.589 176.117 -0.048 0.000 1.115 438 I CA 1.012 62.241 61.300 -0.118 0.000 1.392 438 I CB -0.169 37.755 38.000 -0.127 0.000 1.065 438 I HN 0.153 nan 8.210 nan 0.000 0.418 439 K N 1.512 121.891 120.400 -0.036 0.000 2.026 439 K HA -0.184 4.126 4.320 -0.017 0.000 0.208 439 K C 2.187 178.699 176.600 -0.146 0.000 1.048 439 K CA 1.491 57.730 56.287 -0.080 0.000 0.929 439 K CB -0.113 32.294 32.500 -0.154 0.000 0.713 439 K HN 0.274 nan 8.250 nan 0.000 0.439 440 L N 0.825 121.922 121.223 -0.209 0.000 2.083 440 L HA -0.177 4.153 4.340 -0.017 0.000 0.209 440 L C 2.238 179.056 176.870 -0.088 0.000 1.083 440 L CA 1.421 56.167 54.840 -0.157 0.000 0.752 440 L CB -0.370 41.611 42.059 -0.131 0.000 0.899 440 L HN 0.291 nan 8.230 nan 0.000 0.433 441 E N -0.147 120.006 120.200 -0.079 0.000 2.204 441 E HA -0.118 4.222 4.350 -0.017 0.000 0.194 441 E C 1.551 178.122 176.600 -0.048 0.000 0.989 441 E CA 0.642 57.007 56.400 -0.059 0.000 0.824 441 E CB -0.092 29.569 29.700 -0.065 0.000 0.756 441 E HN 0.600 nan 8.360 nan 0.000 0.477 442 G N 1.237 110.007 108.800 -0.050 0.000 2.162 442 G HA2 -0.349 3.601 3.960 -0.017 0.000 0.260 442 G HA3 -0.349 3.601 3.960 -0.017 0.000 0.260 442 G C 0.819 175.699 174.900 -0.034 0.000 0.976 442 G CA 0.820 45.896 45.100 -0.040 0.000 0.655 442 G HN 0.265 nan 8.290 nan 0.000 0.533 443 K N -0.778 119.602 120.400 -0.033 0.000 2.379 443 K HA 0.355 4.665 4.320 -0.017 0.000 0.194 443 K C 0.482 177.065 176.600 -0.029 0.000 1.031 443 K CA 0.437 56.706 56.287 -0.029 0.000 1.037 443 K CB 1.141 33.624 32.500 -0.028 0.000 0.824 443 K HN 0.277 nan 8.250 nan 0.000 0.516 444 V N 3.818 123.715 119.914 -0.027 0.000 2.350 444 V HA 0.209 4.319 4.120 -0.017 0.000 0.285 444 V C -2.461 173.603 176.094 -0.050 0.000 1.014 444 V CA -2.173 60.109 62.300 -0.029 0.000 0.831 444 V CB 1.145 32.970 31.823 0.002 0.000 1.000 444 V HN 0.021 nan 8.190 nan 0.000 0.433 445 P HA 0.319 nan 4.420 nan 0.000 0.268 445 P C -0.602 176.574 177.300 -0.207 0.000 1.204 445 P CA 0.193 63.214 63.100 -0.133 0.000 0.768 445 P CB 0.391 32.000 31.700 -0.152 0.000 0.842 446 M N 1.856 121.345 119.600 -0.186 0.000 2.457 446 M HA 0.332 4.802 4.480 -0.017 0.000 0.300 446 M C -0.046 176.151 176.300 -0.172 0.000 1.141 446 M CA -0.579 54.609 55.300 -0.186 0.000 0.901 446 M CB 2.075 34.720 32.600 0.075 0.000 1.687 446 M HN 0.405 nan 8.290 nan 0.000 0.449 447 H N 0.338 119.415 119.070 0.012 0.000 2.534 447 H HA 0.202 4.748 4.556 -0.017 0.000 0.364 447 H C 0.765 176.124 175.328 0.052 0.000 1.328 447 H CA -0.382 55.677 56.048 0.018 0.000 1.415 447 H CB 1.225 30.982 29.762 -0.008 0.000 1.573 447 H HN 0.624 nan 8.280 nan 0.000 0.601 448 K N 0.575 121.083 120.400 0.179 0.000 2.026 448 K HA -0.169 4.141 4.320 -0.017 0.000 0.208 448 K C 1.818 178.446 176.600 0.048 0.000 1.048 448 K CA 1.380 57.717 56.287 0.083 0.000 0.929 448 K CB -0.086 32.444 32.500 0.049 0.000 0.713 448 K HN 0.401 nan 8.250 nan 0.000 0.439 449 L N 0.564 121.819 121.223 0.053 0.000 2.072 449 L HA -0.038 4.292 4.340 -0.017 0.000 0.205 449 L C 2.025 178.857 176.870 -0.064 0.000 1.079 449 L CA 1.421 56.255 54.840 -0.010 0.000 0.752 449 L CB -0.718 41.343 42.059 0.002 0.000 0.906 449 L HN 0.197 nan 8.230 nan 0.000 0.436 450 F N -0.308 119.559 119.950 -0.138 0.000 2.126 450 F HA -0.237 4.280 4.527 -0.017 0.000 0.299 450 F C 2.103 177.762 175.800 -0.234 0.000 1.096 450 F CA 1.803 59.670 58.000 -0.223 0.000 1.255 450 F CB -0.234 38.712 39.000 -0.090 0.000 0.997 450 F HN 0.052 nan 8.300 nan 0.000 0.479 451 L N -0.072 121.157 121.223 0.010 0.000 2.093 451 L HA -0.206 4.124 4.340 -0.017 0.000 0.208 451 L C 2.493 179.284 176.870 -0.132 0.000 1.085 451 L CA 1.761 56.572 54.840 -0.048 0.000 0.755 451 L CB -0.764 41.313 42.059 0.031 0.000 0.904 451 L HN 0.217 nan 8.230 nan 0.000 0.435 452 E N -0.044 120.072 120.200 -0.140 0.000 2.058 452 E HA -0.261 4.079 4.350 -0.017 0.000 0.194 452 E C 2.337 178.790 176.600 -0.245 0.000 0.997 452 E CA 1.353 57.666 56.400 -0.144 0.000 0.801 452 E CB 0.100 29.728 29.700 -0.121 0.000 0.746 452 E HN 0.292 nan 8.360 nan 0.000 0.450 453 M N 0.192 119.499 119.600 -0.488 0.000 2.132 453 M HA -0.125 4.345 4.480 -0.017 0.000 0.263 453 M C 2.417 178.408 176.300 -0.516 0.000 1.065 453 M CA 0.894 55.709 55.300 -0.809 0.000 1.122 453 M CB -0.931 30.530 32.600 -1.898 0.000 1.365 453 M HN 0.236 nan 8.290 nan 0.000 0.411 454 L N 0.653 121.596 121.223 -0.467 0.000 2.201 454 L HA -0.103 4.227 4.340 -0.017 0.000 0.212 454 L C 1.778 178.755 176.870 0.179 0.000 1.105 454 L CA 1.726 56.553 54.840 -0.021 0.000 0.775 454 L CB -0.458 41.532 42.059 -0.115 0.000 0.913 454 L HN 0.325 nan 8.230 nan 0.000 0.440 455 E N -0.355 119.892 120.200 0.079 0.000 2.479 455 E HA 0.210 4.550 4.350 -0.017 0.000 0.193 455 E C 0.772 177.428 176.600 0.093 0.000 1.049 455 E CA 0.178 56.674 56.400 0.159 0.000 0.870 455 E CB 0.082 29.835 29.700 0.088 0.000 0.944 455 E HN 0.504 nan 8.360 nan 0.000 0.492 456 A N 2.030 124.884 122.820 0.057 0.000 2.520 456 A HA 0.012 4.322 4.320 -0.017 0.000 0.235 456 A C 0.220 177.849 177.584 0.076 0.000 1.065 456 A CA 0.043 52.113 52.037 0.056 0.000 0.764 456 A CB 0.328 19.376 19.000 0.081 0.000 1.002 456 A HN -0.078 nan 8.150 nan 0.000 0.502 457 K N 1.603 122.046 120.400 0.073 0.000 2.316 457 K HA 0.390 4.700 4.320 -0.017 0.000 0.289 457 K C 0.032 176.751 176.600 0.198 0.000 1.070 457 K CA 0.023 56.375 56.287 0.109 0.000 0.928 457 K CB 0.389 32.953 32.500 0.106 0.000 1.039 457 K HN 0.706 nan 8.250 nan 0.000 0.480 458 V N -2.157 117.817 119.914 0.100 0.000 3.156 458 V HA 0.946 5.056 4.120 -0.017 0.000 0.310 458 V C -0.109 175.994 176.094 0.016 0.000 1.234 458 V CA -0.812 61.532 62.300 0.074 0.000 1.065 458 V CB 1.139 33.007 31.823 0.075 0.000 1.088 458 V HN 1.019 nan 8.190 nan 0.000 0.451 459 C N 0.000 119.298 119.300 -0.004 0.000 2.653 459 C HA 0.000 4.450 4.460 -0.017 0.000 0.325 459 C CA 0.000 nan 59.018 nan 0.000 1.963 459 C CB 0.000 nan 27.740 nan 0.000 2.134 459 C HN 0.000 nan 8.230 nan 0.000 0.568