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 2zbs_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 0.000 176.617 176.600 0.028 0.000 0.988 232 K CA 0.000 56.298 56.287 0.018 0.000 0.838 232 K CB 0.000 32.503 32.500 0.006 0.000 1.064 233 P HA 0.014 nan 4.420 nan 0.000 0.263 233 P C -0.095 177.203 177.300 -0.005 0.000 1.195 233 P CA 0.198 63.280 63.100 -0.031 0.000 0.762 233 P CB -0.351 31.311 31.700 -0.064 0.000 0.799 234 Y N 0.699 121.029 120.300 0.051 0.000 2.279 234 Y HA 0.101 4.640 4.550 -0.019 0.000 0.350 234 Y C 0.894 176.862 175.900 0.112 0.000 1.288 234 Y CA -1.122 57.030 58.100 0.087 0.000 1.547 234 Y CB 0.050 38.598 38.460 0.147 0.000 1.381 234 Y HN 0.356 nan 8.280 nan 0.000 0.630 235 N N 1.625 120.647 118.700 0.538 0.000 2.217 235 N HA -0.175 4.554 4.740 -0.019 0.000 0.268 235 N C 0.656 176.327 175.510 0.269 0.000 1.290 235 N CA 0.303 53.558 53.050 0.341 0.000 0.831 235 N CB 0.708 39.396 38.487 0.336 0.000 1.057 235 N HN 0.762 nan 8.380 nan 0.000 0.481 236 K N 4.622 125.103 120.400 0.136 0.000 2.097 236 K HA 0.012 4.321 4.320 -0.019 0.000 0.205 236 K C 1.823 178.490 176.600 0.110 0.000 1.050 236 K CA 1.145 57.484 56.287 0.087 0.000 0.938 236 K CB -0.077 32.441 32.500 0.031 0.000 0.718 236 K HN 0.671 nan 8.250 nan 0.000 0.442 237 I N -0.190 120.439 120.570 0.099 0.000 2.226 237 I HA -0.269 3.890 4.170 -0.019 0.000 0.245 237 I C 1.942 178.133 176.117 0.123 0.000 1.100 237 I CA 0.894 62.252 61.300 0.096 0.000 1.374 237 I CB -0.188 37.847 38.000 0.059 0.000 1.057 237 I HN -0.068 nan 8.210 nan 0.000 0.413 238 V N 0.812 120.802 119.914 0.127 0.000 2.343 238 V HA -0.295 3.814 4.120 -0.019 0.000 0.247 238 V C 2.669 178.864 176.094 0.168 0.000 1.051 238 V CA 2.275 64.624 62.300 0.082 0.000 1.036 238 V CB -0.921 30.891 31.823 -0.017 0.000 0.654 238 V HN 0.633 nan 8.190 nan 0.000 0.451 239 S N -0.291 115.568 115.700 0.264 0.000 2.382 239 S HA -0.315 4.144 4.470 -0.019 0.000 0.228 239 S C 1.979 176.654 174.600 0.125 0.000 1.027 239 S CA 1.894 60.209 58.200 0.192 0.000 0.991 239 S CB -0.692 62.544 63.200 0.061 0.000 0.823 239 S HN 0.744 nan 8.310 nan 0.000 0.469 240 H N 1.895 120.980 119.070 0.026 0.000 2.321 240 H HA 0.129 4.673 4.556 -0.020 0.000 0.300 240 H C 1.896 177.208 175.328 -0.027 0.000 1.087 240 H CA 2.043 58.085 56.048 -0.009 0.000 1.319 240 H CB -0.582 29.175 29.762 -0.007 0.000 1.379 240 H HN 0.369 nan 8.280 nan 0.000 0.501 241 L N -0.305 120.919 121.223 0.002 0.000 2.079 241 L HA -0.196 4.132 4.340 -0.019 0.000 0.210 241 L C 2.594 179.435 176.870 -0.048 0.000 1.081 241 L CA 0.975 55.785 54.840 -0.051 0.000 0.752 241 L CB -0.500 41.561 42.059 0.003 0.000 0.896 241 L HN 0.313 nan 8.230 nan 0.000 0.433 242 L N -0.232 120.976 121.223 -0.026 0.000 2.012 242 L HA -0.202 4.127 4.340 -0.019 0.000 0.210 242 L C 2.592 179.435 176.870 -0.044 0.000 1.073 242 L CA 1.577 56.407 54.840 -0.016 0.000 0.748 242 L CB -0.508 41.576 42.059 0.042 0.000 0.891 242 L HN 0.290 nan 8.230 nan 0.000 0.431 243 V N -3.546 116.319 119.914 -0.083 0.000 2.809 243 V HA 0.015 4.123 4.120 -0.019 0.000 0.256 243 V C 2.176 178.148 176.094 -0.203 0.000 1.080 243 V CA 1.269 63.500 62.300 -0.115 0.000 1.102 243 V CB -0.773 30.992 31.823 -0.096 0.000 0.705 243 V HN 0.302 nan 8.190 nan 0.000 0.475 244 A N 0.287 122.929 122.820 -0.298 0.000 2.238 244 A HA 0.128 4.437 4.320 -0.019 0.000 0.208 244 A C 1.185 178.742 177.584 -0.045 0.000 1.177 244 A CA 0.419 52.224 52.037 -0.387 0.000 0.804 244 A CB -0.514 18.142 19.000 -0.573 0.000 0.823 244 A HN 0.642 nan 8.150 nan 0.000 0.482 245 E N 1.665 121.856 120.200 -0.016 0.000 2.417 245 E HA 0.256 4.594 4.350 -0.019 0.000 0.261 245 E C -2.386 174.212 176.600 -0.004 0.000 1.000 245 E CA -1.659 54.742 56.400 0.001 0.000 0.919 245 E CB 0.212 29.898 29.700 -0.023 0.000 0.955 245 E HN 0.234 nan 8.360 nan 0.000 0.455 246 P HA 0.049 nan 4.420 nan 0.000 0.270 246 P C -0.641 176.653 177.300 -0.011 0.000 1.223 246 P CA -0.181 62.917 63.100 -0.003 0.000 0.785 246 P CB 0.504 32.188 31.700 -0.026 0.000 0.923 247 E N 1.158 121.360 120.200 0.003 0.000 2.409 247 E HA 0.072 4.411 4.350 -0.019 0.000 0.257 247 E C 0.168 176.751 176.600 -0.028 0.000 1.150 247 E CA -0.112 56.288 56.400 0.000 0.000 0.942 247 E CB 0.313 30.025 29.700 0.021 0.000 0.979 247 E HN 0.323 nan 8.360 nan 0.000 0.447 248 K N 1.173 121.538 120.400 -0.057 0.000 2.518 248 K HA 0.091 4.400 4.320 -0.019 0.000 0.276 248 K C 0.560 177.058 176.600 -0.169 0.000 0.974 248 K CA 0.340 56.538 56.287 -0.148 0.000 0.986 248 K CB 0.088 32.440 32.500 -0.247 0.000 0.901 248 K HN 0.466 nan 8.250 nan 0.000 0.497 249 I N -0.560 119.890 120.570 -0.199 0.000 2.608 249 I HA 0.331 4.489 4.170 -0.019 0.000 0.295 249 I C -1.213 174.776 176.117 -0.213 0.000 1.049 249 I CA -1.048 60.175 61.300 -0.129 0.000 1.063 249 I CB 1.192 39.181 38.000 -0.018 0.000 1.248 249 I HN 0.362 nan 8.210 nan 0.000 0.424 250 Y N 4.034 124.343 120.300 0.014 0.000 2.320 250 Y HA 0.600 5.139 4.550 -0.019 0.000 0.324 250 Y C 1.319 177.216 175.900 -0.005 0.000 1.190 250 Y CA 0.197 58.306 58.100 0.016 0.000 1.215 250 Y CB 2.072 40.541 38.460 0.015 0.000 1.221 250 Y HN 0.772 nan 8.280 nan 0.000 0.486 251 A N 2.464 125.362 122.820 0.130 0.000 1.898 251 A HA -0.032 4.277 4.320 -0.019 0.000 0.214 251 A C 1.009 178.577 177.584 -0.025 0.000 1.183 251 A CA 0.670 52.697 52.037 -0.017 0.000 0.622 251 A CB -0.566 18.348 19.000 -0.143 0.000 0.824 251 A HN 0.943 nan 8.150 nan 0.000 0.444 252 M N -0.404 119.226 119.600 0.050 0.000 2.573 252 M HA -0.101 4.368 4.480 -0.019 0.000 0.184 252 M C -2.356 173.927 176.300 -0.029 0.000 0.953 252 M CA 0.058 55.372 55.300 0.022 0.000 0.592 252 M CB -1.536 31.075 32.600 0.019 0.000 1.151 252 M HN 0.289 nan 8.290 nan 0.000 0.850 253 P HA 0.031 nan 4.420 nan 0.000 0.268 253 P C -0.311 176.987 177.300 -0.002 0.000 1.205 253 P CA 0.158 63.228 63.100 -0.050 0.000 0.771 253 P CB 0.475 32.201 31.700 0.044 0.000 0.858 254 D N 4.392 124.786 120.400 -0.011 0.000 2.363 254 D HA 0.015 4.644 4.640 -0.019 0.000 0.263 254 D C -1.225 175.082 176.300 0.012 0.000 1.258 254 D CA -1.816 52.183 54.000 -0.002 0.000 0.907 254 D CB 0.585 41.380 40.800 -0.007 0.000 1.107 254 D HN 0.213 nan 8.370 nan 0.000 0.495 255 P HA -0.062 nan 4.420 nan 0.000 0.237 255 P C 0.915 178.223 177.300 0.014 0.000 1.178 255 P CA 0.690 63.801 63.100 0.019 0.000 0.766 255 P CB 0.030 31.739 31.700 0.015 0.000 0.876 256 T N -4.011 110.548 114.554 0.009 0.000 3.060 256 T HA 0.164 4.503 4.350 -0.019 0.000 0.249 256 T C 0.615 175.320 174.700 0.007 0.000 1.079 256 T CA -0.104 62.000 62.100 0.007 0.000 1.013 256 T CB -0.428 68.442 68.868 0.003 0.000 0.975 256 T HN -0.206 nan 8.240 nan 0.000 0.518 257 V N 3.589 123.508 119.914 0.009 0.000 2.439 257 V HA 0.431 4.540 4.120 -0.019 0.000 0.282 257 V C -2.323 173.779 176.094 0.013 0.000 1.039 257 V CA -2.229 60.075 62.300 0.008 0.000 0.913 257 V CB 1.326 33.152 31.823 0.005 0.000 0.983 257 V HN 0.238 nan 8.190 nan 0.000 0.460 258 P HA 0.148 nan 4.420 nan 0.000 0.271 258 P C -0.654 176.657 177.300 0.018 0.000 1.216 258 P CA -0.351 62.757 63.100 0.013 0.000 0.776 258 P CB 0.354 32.060 31.700 0.009 0.000 0.881 259 D N 0.916 121.330 120.400 0.023 0.000 2.455 259 D HA 0.268 4.897 4.640 -0.019 0.000 0.241 259 D C 0.519 176.832 176.300 0.022 0.000 1.138 259 D CA 0.940 54.958 54.000 0.030 0.000 0.877 259 D CB 0.214 41.031 40.800 0.028 0.000 1.187 259 D HN 0.438 nan 8.370 nan 0.000 0.451 260 S N 0.310 116.026 115.700 0.027 0.000 2.643 260 S HA 0.162 4.621 4.470 -0.019 0.000 0.266 260 S C 0.368 174.983 174.600 0.025 0.000 1.130 260 S CA -0.669 57.542 58.200 0.019 0.000 0.817 260 S CB 1.172 64.380 63.200 0.013 0.000 1.107 260 S HN 0.281 nan 8.310 nan 0.000 0.471 261 D N 1.028 121.439 120.400 0.018 0.000 2.144 261 D HA -0.114 4.515 4.640 -0.019 0.000 0.200 261 D C 1.879 178.192 176.300 0.022 0.000 0.978 261 D CA 1.022 55.035 54.000 0.022 0.000 0.833 261 D CB -0.458 40.351 40.800 0.014 0.000 0.961 261 D HN 0.447 nan 8.370 nan 0.000 0.470 262 I N 1.000 121.578 120.570 0.012 0.000 2.179 262 I HA -0.193 3.966 4.170 -0.019 0.000 0.242 262 I C 2.511 178.631 176.117 0.004 0.000 1.088 262 I CA 0.958 62.261 61.300 0.005 0.000 1.357 262 I CB -0.979 37.019 38.000 -0.003 0.000 1.051 262 I HN 0.132 nan 8.210 nan 0.000 0.409 263 K N 1.196 121.602 120.400 0.010 0.000 2.032 263 K HA -0.177 4.132 4.320 -0.019 0.000 0.209 263 K C 2.220 178.828 176.600 0.013 0.000 1.048 263 K CA 1.700 57.992 56.287 0.008 0.000 0.927 263 K CB 0.007 32.522 32.500 0.024 0.000 0.712 263 K HN 0.251 nan 8.250 nan 0.000 0.441 264 A N 1.268 124.121 122.820 0.055 0.000 1.877 264 A HA -0.124 4.185 4.320 -0.019 0.000 0.216 264 A C 2.134 179.740 177.584 0.037 0.000 1.186 264 A CA 1.337 53.437 52.037 0.104 0.000 0.620 264 A CB -0.577 18.501 19.000 0.130 0.000 0.822 264 A HN 0.315 nan 8.150 nan 0.000 0.443 265 L N -0.939 120.313 121.223 0.047 0.000 2.093 265 L HA -0.125 4.203 4.340 -0.019 0.000 0.208 265 L C 2.752 179.630 176.870 0.012 0.000 1.085 265 L CA 1.598 56.494 54.840 0.093 0.000 0.755 265 L CB -0.914 41.212 42.059 0.112 0.000 0.904 265 L HN 0.316 nan 8.230 nan 0.000 0.435 266 T N -0.977 113.552 114.554 -0.041 0.000 2.746 266 T HA -0.185 4.154 4.350 -0.019 0.000 0.267 266 T C 1.922 176.524 174.700 -0.163 0.000 1.039 266 T CA 1.964 64.001 62.100 -0.105 0.000 1.142 266 T CB -0.281 68.537 68.868 -0.083 0.000 0.866 266 T HN 0.349 nan 8.240 nan 0.000 0.444 267 T N 2.504 116.951 114.554 -0.178 0.000 2.652 267 T HA 0.006 4.345 4.350 -0.019 0.000 0.267 267 T C 1.999 176.502 174.700 -0.329 0.000 1.039 267 T CA 0.979 62.904 62.100 -0.292 0.000 1.153 267 T CB -0.509 68.072 68.868 -0.479 0.000 0.863 267 T HN 0.249 nan 8.240 nan 0.000 0.428 268 L N 0.348 121.393 121.223 -0.296 0.000 2.046 268 L HA -0.120 4.209 4.340 -0.019 0.000 0.208 268 L C 2.894 179.557 176.870 -0.344 0.000 1.077 268 L CA 1.012 55.687 54.840 -0.276 0.000 0.747 268 L CB -0.681 41.275 42.059 -0.173 0.000 0.896 268 L HN 0.395 nan 8.230 nan 0.000 0.432 269 C N -0.655 118.388 119.300 -0.429 0.000 2.435 269 C HA -0.160 4.288 4.460 -0.019 0.000 0.279 269 C C 2.573 177.194 174.990 -0.615 0.000 1.321 269 C CA 0.580 59.094 59.018 -0.840 0.000 1.752 269 C CB -0.729 26.532 27.740 -0.799 0.000 1.959 269 C HN 0.585 nan 8.230 nan 0.000 0.500 270 D N 0.688 120.893 120.400 -0.325 0.000 2.117 270 D HA -0.136 4.493 4.640 -0.019 0.000 0.198 270 D C 2.121 178.370 176.300 -0.086 0.000 0.982 270 D CA 1.094 55.026 54.000 -0.113 0.000 0.828 270 D CB -0.151 40.622 40.800 -0.044 0.000 0.967 270 D HN 0.365 nan 8.370 nan 0.000 0.464 271 L N 1.367 122.512 121.223 -0.131 0.000 2.012 271 L HA -0.113 4.216 4.340 -0.019 0.000 0.210 271 L C 2.414 179.267 176.870 -0.030 0.000 1.073 271 L CA 2.363 57.160 54.840 -0.072 0.000 0.748 271 L CB -0.917 41.091 42.059 -0.084 0.000 0.891 271 L HN 0.045 nan 8.230 nan 0.000 0.431 272 A N -0.822 121.956 122.820 -0.070 0.000 1.902 272 A HA -0.300 4.009 4.320 -0.019 0.000 0.217 272 A C 2.080 179.744 177.584 0.133 0.000 1.181 272 A CA 1.947 54.024 52.037 0.068 0.000 0.623 272 A CB -1.126 17.936 19.000 0.104 0.000 0.818 272 A HN 0.618 nan 8.150 nan 0.000 0.443 273 D N -0.905 119.523 120.400 0.047 0.000 2.123 273 D HA -0.164 4.465 4.640 -0.019 0.000 0.196 273 D C 2.217 178.557 176.300 0.066 0.000 0.992 273 D CA 1.526 55.592 54.000 0.110 0.000 0.833 273 D CB -0.050 40.832 40.800 0.136 0.000 0.954 273 D HN 0.451 nan 8.370 nan 0.000 0.455 274 R N -0.270 120.252 120.500 0.037 0.000 2.092 274 R HA -0.092 4.237 4.340 -0.019 0.000 0.231 274 R C 2.196 178.519 176.300 0.038 0.000 1.119 274 R CA 1.225 57.339 56.100 0.024 0.000 0.970 274 R CB -0.213 30.094 30.300 0.012 0.000 0.864 274 R HN 0.209 nan 8.270 nan 0.000 0.440 275 E N 1.426 121.658 120.200 0.052 0.000 2.085 275 E HA -0.168 4.171 4.350 -0.019 0.000 0.194 275 E C 1.787 178.433 176.600 0.076 0.000 0.994 275 E CA 1.207 57.641 56.400 0.058 0.000 0.801 275 E CB -0.243 29.504 29.700 0.078 0.000 0.743 275 E HN 0.249 nan 8.360 nan 0.000 0.453 276 L N -0.463 120.821 121.223 0.101 0.000 2.042 276 L HA -0.188 4.141 4.340 -0.019 0.000 0.210 276 L C 2.466 179.377 176.870 0.067 0.000 1.076 276 L CA 1.058 55.952 54.840 0.091 0.000 0.749 276 L CB -0.449 41.635 42.059 0.041 0.000 0.893 276 L HN 0.111 nan 8.230 nan 0.000 0.432 277 V N -0.149 119.795 119.914 0.051 0.000 2.287 277 V HA -0.270 3.839 4.120 -0.019 0.000 0.248 277 V C 2.485 178.619 176.094 0.067 0.000 1.053 277 V CA 1.975 64.303 62.300 0.047 0.000 1.027 277 V CB -0.558 31.283 31.823 0.029 0.000 0.646 277 V HN 0.474 nan 8.190 nan 0.000 0.447 278 V N -1.656 118.296 119.914 0.064 0.000 2.453 278 V HA -0.162 3.947 4.120 -0.019 0.000 0.247 278 V C 2.155 178.321 176.094 0.120 0.000 1.048 278 V CA 1.758 64.104 62.300 0.077 0.000 1.049 278 V CB -0.833 31.016 31.823 0.043 0.000 0.672 278 V HN 0.435 nan 8.190 nan 0.000 0.457 279 I N 0.221 120.851 120.570 0.100 0.000 2.226 279 I HA -0.209 3.950 4.170 -0.019 0.000 0.245 279 I C 2.587 178.863 176.117 0.265 0.000 1.100 279 I CA 2.147 63.550 61.300 0.170 0.000 1.374 279 I CB -0.334 37.734 38.000 0.114 0.000 1.057 279 I HN 0.243 nan 8.210 nan 0.000 0.413 280 I N 0.618 121.286 120.570 0.164 0.000 2.163 280 I HA -0.253 3.906 4.170 -0.019 0.000 0.243 280 I C 2.649 178.838 176.117 0.119 0.000 1.085 280 I CA 1.811 63.191 61.300 0.132 0.000 1.347 280 I CB -0.875 37.183 38.000 0.098 0.000 1.044 280 I HN 0.282 nan 8.210 nan 0.000 0.408 281 G N -0.222 108.655 108.800 0.128 0.000 2.408 281 G HA2 -0.304 3.645 3.960 -0.019 0.000 0.217 281 G HA3 -0.304 3.645 3.960 -0.019 0.000 0.217 281 G C 1.409 176.401 174.900 0.153 0.000 1.150 281 G CA 0.491 45.657 45.100 0.110 0.000 0.776 281 G HN 0.572 nan 8.290 nan 0.000 0.542 282 W N 1.838 123.150 121.300 0.021 0.000 2.363 282 W HA 0.118 4.768 4.660 -0.017 0.000 0.296 282 W C 2.517 179.024 176.519 -0.021 0.000 1.212 282 W CA 1.849 59.227 57.345 0.056 0.000 1.260 282 W CB -0.130 29.316 29.460 -0.023 0.000 1.131 282 W HN 0.207 nan 8.180 nan 0.000 0.530 283 A N 0.855 123.514 122.820 -0.269 0.000 2.070 283 A HA -0.174 4.135 4.320 -0.019 0.000 0.220 283 A C 1.919 179.132 177.584 -0.618 0.000 1.159 283 A CA 1.574 53.087 52.037 -0.874 0.000 0.656 283 A CB -0.614 17.771 19.000 -1.025 0.000 0.800 283 A HN 0.213 nan 8.150 nan 0.000 0.453 284 K N -0.238 119.997 120.400 -0.275 0.000 2.280 284 K HA -0.149 4.160 4.320 -0.019 0.000 0.202 284 K C 1.290 177.737 176.600 -0.255 0.000 1.047 284 K CA 1.561 57.753 56.287 -0.158 0.000 0.942 284 K CB -0.586 31.794 32.500 -0.199 0.000 0.739 284 K HN 0.784 nan 8.250 nan 0.000 0.457 285 H N -0.199 118.756 119.070 -0.193 0.000 2.529 285 H HA 0.158 4.706 4.556 -0.013 0.000 0.277 285 H C 0.369 175.650 175.328 -0.079 0.000 0.999 285 H CA -0.099 55.879 56.048 -0.117 0.000 1.256 285 H CB 0.065 29.670 29.762 -0.262 0.000 1.402 285 H HN 0.010 nan 8.280 nan 0.000 0.566 286 I N 2.972 123.437 120.570 -0.176 0.000 2.452 286 I HA 0.079 4.238 4.170 -0.019 0.000 0.287 286 I C -2.113 174.006 176.117 0.004 0.000 1.079 286 I CA -2.157 59.054 61.300 -0.148 0.000 1.387 286 I CB 0.877 38.668 38.000 -0.349 0.000 1.404 286 I HN -0.131 nan 8.210 nan 0.000 0.522 287 P HA 0.001 nan 4.420 nan 0.000 0.260 287 P C 0.868 178.186 177.300 0.029 0.000 1.185 287 P CA 0.774 63.877 63.100 0.005 0.000 0.763 287 P CB 0.532 32.218 31.700 -0.024 0.000 0.776 288 G N 2.874 111.690 108.800 0.027 0.000 2.225 288 G HA2 -0.387 3.562 3.960 -0.019 0.000 0.254 288 G HA3 -0.387 3.562 3.960 -0.019 0.000 0.254 288 G C 0.846 175.767 174.900 0.034 0.000 0.988 288 G CA 0.211 45.322 45.100 0.019 0.000 0.625 288 G HN 0.493 nan 8.290 nan 0.000 0.527 289 F N 2.495 122.405 119.950 -0.067 0.000 2.134 289 F HA 0.049 4.570 4.527 -0.009 0.000 0.299 289 F C 2.525 178.290 175.800 -0.060 0.000 1.097 289 F CA 2.500 60.458 58.000 -0.071 0.000 1.264 289 F CB -0.125 38.808 39.000 -0.111 0.000 1.001 289 F HN 0.166 nan 8.300 nan 0.000 0.479 290 S N -0.882 114.826 115.700 0.013 0.000 2.515 290 S HA -0.101 4.358 4.470 -0.019 0.000 0.231 290 S C 1.661 176.190 174.600 -0.118 0.000 0.987 290 S CA 1.279 59.443 58.200 -0.061 0.000 0.936 290 S CB -0.422 62.783 63.200 0.009 0.000 0.766 290 S HN 0.442 nan 8.310 nan 0.000 0.528 291 T N 2.121 116.607 114.554 -0.112 0.000 3.067 291 T HA 0.238 4.577 4.350 -0.019 0.000 0.261 291 T C 0.675 175.297 174.700 -0.131 0.000 1.110 291 T CA 0.140 62.181 62.100 -0.097 0.000 1.113 291 T CB -0.144 68.687 68.868 -0.062 0.000 0.917 291 T HN 0.255 nan 8.240 nan 0.000 0.499 292 L N 2.623 123.718 121.223 -0.213 0.000 2.482 292 L HA 0.160 4.489 4.340 -0.019 0.000 0.273 292 L C 1.094 177.850 176.870 -0.191 0.000 1.228 292 L CA -0.646 54.060 54.840 -0.224 0.000 0.827 292 L CB 0.086 41.932 42.059 -0.355 0.000 1.099 292 L HN 0.243 nan 8.230 nan 0.000 0.494 293 S N 1.317 116.936 115.700 -0.136 0.000 2.566 293 S HA 0.055 4.513 4.470 -0.019 0.000 0.280 293 S C 1.143 175.667 174.600 -0.126 0.000 1.343 293 S CA -0.572 57.566 58.200 -0.105 0.000 1.036 293 S CB 0.512 63.671 63.200 -0.069 0.000 0.866 293 S HN 0.551 nan 8.310 nan 0.000 0.526 294 L N 1.959 123.127 121.223 -0.092 0.000 2.081 294 L HA -0.174 4.155 4.340 -0.019 0.000 0.212 294 L C 2.995 179.831 176.870 -0.057 0.000 1.080 294 L CA 1.702 56.497 54.840 -0.075 0.000 0.754 294 L CB -1.118 40.914 42.059 -0.044 0.000 0.893 294 L HN 0.968 nan 8.230 nan 0.000 0.433 295 A N -0.112 122.680 122.820 -0.047 0.000 1.883 295 A HA -0.258 4.051 4.320 -0.019 0.000 0.217 295 A C 1.965 179.538 177.584 -0.019 0.000 1.186 295 A CA 2.169 54.190 52.037 -0.027 0.000 0.624 295 A CB -0.582 18.405 19.000 -0.022 0.000 0.822 295 A HN 0.345 nan 8.150 nan 0.000 0.444 296 D N -0.616 119.757 120.400 -0.045 0.000 2.117 296 D HA -0.124 4.504 4.640 -0.019 0.000 0.197 296 D C 2.252 178.510 176.300 -0.070 0.000 0.987 296 D CA 1.342 55.314 54.000 -0.046 0.000 0.829 296 D CB -0.403 40.351 40.800 -0.077 0.000 0.961 296 D HN 0.618 nan 8.370 nan 0.000 0.460 297 Q N -0.311 119.380 119.800 -0.180 0.000 2.061 297 Q HA -0.128 4.201 4.340 -0.019 0.000 0.204 297 Q C 2.321 178.395 176.000 0.123 0.000 0.984 297 Q CA 1.154 56.836 55.803 -0.202 0.000 0.846 297 Q CB -0.125 28.425 28.738 -0.313 0.000 0.902 297 Q HN 0.333 nan 8.270 nan 0.000 0.421 298 M N -0.202 119.438 119.600 0.066 0.000 2.117 298 M HA -0.161 4.308 4.480 -0.019 0.000 0.262 298 M C 2.300 178.666 176.300 0.110 0.000 1.065 298 M CA 1.123 56.475 55.300 0.088 0.000 1.114 298 M CB -0.028 32.593 32.600 0.035 0.000 1.361 298 M HN 0.090 nan 8.290 nan 0.000 0.408 299 S N 0.665 116.424 115.700 0.099 0.000 2.368 299 S HA -0.097 4.362 4.470 -0.019 0.000 0.225 299 S C 1.727 176.428 174.600 0.167 0.000 1.030 299 S CA 1.075 59.356 58.200 0.135 0.000 0.999 299 S CB -0.238 63.042 63.200 0.134 0.000 0.844 299 S HN 0.216 nan 8.310 nan 0.000 0.459 300 L N 1.411 122.742 121.223 0.179 0.000 2.017 300 L HA -0.030 4.299 4.340 -0.019 0.000 0.208 300 L C 2.182 179.198 176.870 0.244 0.000 1.073 300 L CA 1.484 56.455 54.840 0.219 0.000 0.745 300 L CB -0.987 41.254 42.059 0.302 0.000 0.894 300 L HN 0.274 nan 8.230 nan 0.000 0.432 301 L N -1.326 120.061 121.223 0.274 0.000 2.046 301 L HA -0.264 4.064 4.340 -0.019 0.000 0.208 301 L C 2.601 179.657 176.870 0.311 0.000 1.077 301 L CA 1.238 56.238 54.840 0.268 0.000 0.747 301 L CB -0.519 41.682 42.059 0.237 0.000 0.896 301 L HN 0.364 nan 8.230 nan 0.000 0.432 302 Q N -0.914 119.035 119.800 0.248 0.000 2.226 302 Q HA -0.153 4.176 4.340 -0.019 0.000 0.204 302 Q C 2.325 178.582 176.000 0.427 0.000 0.975 302 Q CA 1.609 57.584 55.803 0.286 0.000 0.866 302 Q CB -0.016 28.815 28.738 0.154 0.000 0.915 302 Q HN 0.442 nan 8.270 nan 0.000 0.440 303 S N 0.014 115.886 115.700 0.287 0.000 2.406 303 S HA 0.053 4.512 4.470 -0.019 0.000 0.224 303 S C 1.757 176.430 174.600 0.122 0.000 1.030 303 S CA 0.745 59.059 58.200 0.190 0.000 0.958 303 S CB 0.212 63.489 63.200 0.128 0.000 0.811 303 S HN 0.430 nan 8.310 nan 0.000 0.489 304 A N 1.440 124.361 122.820 0.167 0.000 2.267 304 A HA 0.122 4.431 4.320 -0.019 0.000 0.213 304 A C 1.767 179.379 177.584 0.046 0.000 1.192 304 A CA -0.041 52.045 52.037 0.082 0.000 0.851 304 A CB -0.607 18.463 19.000 0.117 0.000 0.881 304 A HN 0.780 nan 8.150 nan 0.000 0.494 305 W N -0.795 120.534 121.300 0.049 0.000 2.338 305 W HA -0.249 4.401 4.660 -0.017 0.000 0.304 305 W C 1.472 178.010 176.519 0.032 0.000 1.212 305 W CA 1.691 59.059 57.345 0.039 0.000 1.264 305 W CB -1.153 28.327 29.460 0.034 0.000 1.142 305 W HN 0.351 nan 8.180 nan 0.000 0.512 306 M N 1.866 120.895 119.600 -0.951 0.000 2.175 306 M HA -0.085 4.384 4.480 -0.019 0.000 0.264 306 M C 2.085 178.205 176.300 -0.299 0.000 1.063 306 M CA 1.932 56.769 55.300 -0.772 0.000 1.119 306 M CB -0.667 31.299 32.600 -1.056 0.000 1.377 306 M HN 0.035 nan 8.290 nan 0.000 0.415 307 E N -0.134 119.931 120.200 -0.225 0.000 2.085 307 E HA -0.202 4.137 4.350 -0.019 0.000 0.194 307 E C 2.003 178.573 176.600 -0.049 0.000 0.994 307 E CA 1.771 58.114 56.400 -0.094 0.000 0.801 307 E CB -0.356 29.311 29.700 -0.055 0.000 0.743 307 E HN 0.571 nan 8.360 nan 0.000 0.453 308 I N 0.982 121.524 120.570 -0.046 0.000 2.202 308 I HA -0.255 3.904 4.170 -0.019 0.000 0.242 308 I C 2.573 178.661 176.117 -0.048 0.000 1.091 308 I CA 0.688 61.949 61.300 -0.064 0.000 1.368 308 I CB -0.178 37.782 38.000 -0.068 0.000 1.058 308 I HN 0.133 nan 8.210 nan 0.000 0.410 309 L N 0.871 122.090 121.223 -0.007 0.000 2.012 309 L HA -0.256 4.073 4.340 -0.019 0.000 0.210 309 L C 2.546 179.420 176.870 0.007 0.000 1.073 309 L CA 1.815 56.671 54.840 0.027 0.000 0.748 309 L CB -0.170 41.943 42.059 0.090 0.000 0.891 309 L HN 0.150 nan 8.230 nan 0.000 0.431 310 I N -0.822 119.742 120.570 -0.009 0.000 2.226 310 I HA -0.310 3.849 4.170 -0.019 0.000 0.245 310 I C 2.359 178.481 176.117 0.008 0.000 1.100 310 I CA 0.857 62.150 61.300 -0.013 0.000 1.374 310 I CB -0.242 37.754 38.000 -0.007 0.000 1.057 310 I HN 0.301 nan 8.210 nan 0.000 0.413 311 L N 1.096 122.354 121.223 0.058 0.000 2.131 311 L HA -0.106 4.223 4.340 -0.019 0.000 0.210 311 L C 2.360 179.350 176.870 0.200 0.000 1.092 311 L CA 1.957 56.885 54.840 0.147 0.000 0.759 311 L CB -1.265 40.891 42.059 0.163 0.000 0.903 311 L HN 0.204 nan 8.230 nan 0.000 0.435 312 G N -1.518 107.382 108.800 0.167 0.000 2.421 312 G HA2 -0.191 3.757 3.960 -0.019 0.000 0.216 312 G HA3 -0.191 3.757 3.960 -0.019 0.000 0.216 312 G C 1.585 176.428 174.900 -0.094 0.000 1.171 312 G CA 1.000 46.157 45.100 0.095 0.000 0.775 312 G HN 0.294 nan 8.290 nan 0.000 0.543 313 V N 0.614 120.446 119.914 -0.136 0.000 2.287 313 V HA -0.198 3.911 4.120 -0.019 0.000 0.248 313 V C 3.035 178.977 176.094 -0.254 0.000 1.053 313 V CA 1.591 63.718 62.300 -0.287 0.000 1.027 313 V CB -0.632 30.894 31.823 -0.495 0.000 0.646 313 V HN 0.241 nan 8.190 nan 0.000 0.447 314 V N -0.895 118.928 119.914 -0.152 0.000 2.255 314 V HA -0.335 3.773 4.120 -0.019 0.000 0.247 314 V C 2.224 178.221 176.094 -0.162 0.000 1.051 314 V CA 2.720 64.966 62.300 -0.090 0.000 1.018 314 V CB -0.811 31.050 31.823 0.063 0.000 0.641 314 V HN 0.637 nan 8.190 nan 0.000 0.445 315 Y N 1.232 121.293 120.300 -0.399 0.000 2.145 315 Y HA -0.222 4.317 4.550 -0.018 0.000 0.286 315 Y C 2.697 178.349 175.900 -0.414 0.000 1.145 315 Y CA 1.766 59.503 58.100 -0.605 0.000 1.148 315 Y CB -0.278 37.298 38.460 -1.472 0.000 0.981 315 Y HN 0.110 nan 8.280 nan 0.000 0.507 316 R N -0.784 119.491 120.500 -0.376 0.000 2.193 316 R HA -0.090 4.239 4.340 -0.019 0.000 0.229 316 R C 1.856 177.963 176.300 -0.321 0.000 1.110 316 R CA 1.270 57.174 56.100 -0.327 0.000 0.988 316 R CB -0.279 29.874 30.300 -0.246 0.000 0.871 316 R HN 0.211 nan 8.270 nan 0.000 0.458 317 S N 0.600 116.116 115.700 -0.306 0.000 2.575 317 S HA 0.157 4.616 4.470 -0.019 0.000 0.215 317 S C 1.623 176.205 174.600 -0.030 0.000 0.966 317 S CA -0.054 58.012 58.200 -0.223 0.000 0.911 317 S CB 0.191 63.255 63.200 -0.227 0.000 0.780 317 S HN 0.209 nan 8.310 nan 0.000 0.514 318 L N 0.937 122.076 121.223 -0.140 0.000 2.131 318 L HA -0.061 4.268 4.340 -0.019 0.000 0.210 318 L C 1.784 178.639 176.870 -0.026 0.000 1.092 318 L CA 0.977 55.747 54.840 -0.115 0.000 0.759 318 L CB -0.401 41.496 42.059 -0.270 0.000 0.903 318 L HN 0.241 nan 8.230 nan 0.000 0.435 319 S N -1.230 114.490 115.700 0.033 0.000 2.605 319 S HA 0.202 4.661 4.470 -0.019 0.000 0.217 319 S C 0.256 174.762 174.600 -0.157 0.000 0.958 319 S CA -0.054 58.104 58.200 -0.069 0.000 0.919 319 S CB -0.099 63.005 63.200 -0.159 0.000 0.780 319 S HN 0.086 nan 8.310 nan 0.000 0.507 320 F N 1.749 121.642 119.950 -0.096 0.000 2.509 320 F HA 0.457 4.973 4.527 -0.018 0.000 0.334 320 F C 0.537 176.302 175.800 -0.058 0.000 1.060 320 F CA -1.129 56.828 58.000 -0.071 0.000 0.997 320 F CB 1.055 40.011 39.000 -0.073 0.000 1.271 320 F HN -0.115 nan 8.300 nan 0.000 0.488 321 E N 0.873 121.154 120.200 0.136 0.000 2.185 321 E HA 0.169 4.508 4.350 -0.019 0.000 0.261 321 E C -1.284 175.354 176.600 0.064 0.000 0.879 321 E CA -0.507 55.931 56.400 0.064 0.000 0.756 321 E CB 1.311 31.022 29.700 0.018 0.000 1.152 321 E HN 0.565 nan 8.360 nan 0.000 0.416 322 D N 1.991 122.416 120.400 0.042 0.000 2.911 322 D HA -0.191 4.438 4.640 -0.019 0.000 0.227 322 D C -0.469 175.847 176.300 0.025 0.000 1.164 322 D CA 1.368 55.382 54.000 0.024 0.000 0.782 322 D CB -0.760 40.049 40.800 0.016 0.000 1.094 322 D HN 0.563 nan 8.370 nan 0.000 0.425 323 E N -0.545 119.676 120.200 0.035 0.000 2.317 323 E HA 0.619 4.958 4.350 -0.019 0.000 0.270 323 E C -0.182 176.370 176.600 -0.080 0.000 0.885 323 E CA -0.820 55.581 56.400 0.001 0.000 0.760 323 E CB 2.102 31.831 29.700 0.049 0.000 1.227 323 E HN -0.016 nan 8.360 nan 0.000 0.434 324 L N 2.208 123.369 121.223 -0.104 0.000 2.305 324 L HA 0.367 4.695 4.340 -0.019 0.000 0.284 324 L C -0.490 176.230 176.870 -0.249 0.000 1.013 324 L CA -0.987 53.737 54.840 -0.193 0.000 0.819 324 L CB 1.626 43.601 42.059 -0.139 0.000 1.227 324 L HN 0.309 nan 8.230 nan 0.000 0.417 325 V N 4.355 124.016 119.914 -0.422 0.000 2.223 325 V HA -0.007 4.102 4.120 -0.019 0.000 0.249 325 V C 0.723 176.669 176.094 -0.246 0.000 1.233 325 V CA -0.001 62.060 62.300 -0.398 0.000 1.131 325 V CB -0.623 30.819 31.823 -0.634 0.000 1.298 325 V HN 0.651 nan 8.190 nan 0.000 0.498 326 Y N 2.466 122.724 120.300 -0.070 0.000 2.274 326 Y HA 0.123 4.662 4.550 -0.019 0.000 0.290 326 Y C 1.372 177.267 175.900 -0.008 0.000 1.145 326 Y CA 1.401 59.508 58.100 0.012 0.000 1.203 326 Y CB 0.266 38.816 38.460 0.150 0.000 0.984 326 Y HN 0.653 nan 8.280 nan 0.000 0.533 327 A N -1.499 121.402 122.820 0.134 0.000 2.586 327 A HA 0.355 4.664 4.320 -0.019 0.000 0.290 327 A C -0.132 177.458 177.584 0.011 0.000 1.086 327 A CA -0.444 51.613 52.037 0.033 0.000 0.665 327 A CB 0.215 19.259 19.000 0.072 0.000 1.279 327 A HN -0.031 nan 8.150 nan 0.000 0.423 328 D N 0.570 120.944 120.400 -0.044 0.000 2.182 328 D HA -0.106 4.523 4.640 -0.019 0.000 0.201 328 D C 0.759 177.130 176.300 0.118 0.000 0.986 328 D CA 2.118 56.130 54.000 0.020 0.000 0.847 328 D CB 0.110 40.921 40.800 0.018 0.000 0.942 328 D HN 0.653 nan 8.370 nan 0.000 0.467 329 D N -1.757 118.757 120.400 0.190 0.000 2.388 329 D HA -0.060 4.569 4.640 -0.019 0.000 0.221 329 D C -0.505 175.964 176.300 0.281 0.000 1.133 329 D CA -0.479 53.657 54.000 0.226 0.000 0.831 329 D CB -0.516 40.447 40.800 0.273 0.000 0.962 329 D HN 0.135 nan 8.370 nan 0.000 0.502 330 Y N 0.718 121.048 120.300 0.049 0.000 2.477 330 Y HA 0.332 4.871 4.550 -0.018 0.000 0.332 330 Y C -1.425 174.504 175.900 0.048 0.000 1.151 330 Y CA -0.858 57.269 58.100 0.045 0.000 1.349 330 Y CB 0.427 38.916 38.460 0.049 0.000 1.108 330 Y HN -0.117 nan 8.280 nan 0.000 0.567 331 I N 5.291 125.778 120.570 -0.137 0.000 2.362 331 I HA 0.413 4.572 4.170 -0.019 0.000 0.289 331 I C -0.436 175.571 176.117 -0.184 0.000 0.994 331 I CA -0.608 60.609 61.300 -0.139 0.000 1.158 331 I CB 1.433 39.352 38.000 -0.136 0.000 1.315 331 I HN 0.382 nan 8.210 nan 0.000 0.451 332 M N 6.068 125.608 119.600 -0.100 0.000 2.088 332 M HA 0.245 4.714 4.480 -0.019 0.000 0.346 332 M C -0.520 175.755 176.300 -0.041 0.000 1.111 332 M CA -0.772 54.470 55.300 -0.097 0.000 1.017 332 M CB 1.058 33.654 32.600 -0.008 0.000 1.568 332 M HN 0.504 nan 8.290 nan 0.000 0.445 333 D N 1.422 121.793 120.400 -0.049 0.000 2.506 333 D HA 0.103 4.732 4.640 -0.019 0.000 0.272 333 D C 0.660 176.951 176.300 -0.015 0.000 1.214 333 D CA -0.502 53.486 54.000 -0.019 0.000 1.067 333 D CB 0.638 41.430 40.800 -0.013 0.000 1.117 333 D HN 0.659 nan 8.370 nan 0.000 0.578 334 E N -0.732 119.464 120.200 -0.007 0.000 2.085 334 E HA -0.234 4.105 4.350 -0.019 0.000 0.194 334 E C 1.032 177.626 176.600 -0.010 0.000 0.994 334 E CA 1.379 57.776 56.400 -0.006 0.000 0.801 334 E CB 0.036 29.734 29.700 -0.003 0.000 0.743 334 E HN 0.384 nan 8.360 nan 0.000 0.453 335 D N 0.382 120.774 120.400 -0.013 0.000 2.106 335 D HA -0.206 4.423 4.640 -0.019 0.000 0.191 335 D C 2.052 178.339 176.300 -0.020 0.000 0.997 335 D CA 1.306 55.297 54.000 -0.015 0.000 0.834 335 D CB -0.316 40.475 40.800 -0.015 0.000 0.956 335 D HN 0.353 nan 8.370 nan 0.000 0.448 336 Q N 0.224 120.003 119.800 -0.034 0.000 2.124 336 Q HA -0.061 4.268 4.340 -0.019 0.000 0.202 336 Q C 2.354 178.335 176.000 -0.032 0.000 0.977 336 Q CA 1.108 56.883 55.803 -0.047 0.000 0.850 336 Q CB -0.047 28.631 28.738 -0.100 0.000 0.901 336 Q HN 0.103 nan 8.270 nan 0.000 0.429 337 S N 0.957 116.644 115.700 -0.022 0.000 2.370 337 S HA -0.160 4.299 4.470 -0.019 0.000 0.226 337 S C 1.730 176.321 174.600 -0.014 0.000 1.033 337 S CA 1.239 59.433 58.200 -0.011 0.000 1.011 337 S CB -0.085 63.115 63.200 0.001 0.000 0.852 337 S HN 0.289 nan 8.310 nan 0.000 0.457 338 K N 0.952 121.345 120.400 -0.011 0.000 2.026 338 K HA -0.027 4.282 4.320 -0.019 0.000 0.208 338 K C 2.047 178.645 176.600 -0.004 0.000 1.048 338 K CA 1.170 57.452 56.287 -0.008 0.000 0.929 338 K CB -0.489 32.007 32.500 -0.006 0.000 0.713 338 K HN 0.281 nan 8.250 nan 0.000 0.439 339 L N 0.534 121.755 121.223 -0.005 0.000 2.043 339 L HA -0.208 4.121 4.340 -0.019 0.000 0.212 339 L C 2.425 179.298 176.870 0.006 0.000 1.075 339 L CA 1.350 56.190 54.840 0.000 0.000 0.752 339 L CB -0.575 41.483 42.059 -0.001 0.000 0.891 339 L HN 0.206 nan 8.230 nan 0.000 0.432 340 A N -0.416 122.408 122.820 0.006 0.000 2.206 340 A HA 0.266 4.574 4.320 -0.019 0.000 0.211 340 A C 1.775 179.369 177.584 0.016 0.000 1.158 340 A CA 0.716 52.762 52.037 0.015 0.000 0.761 340 A CB -0.563 18.447 19.000 0.017 0.000 0.801 340 A HN 0.552 nan 8.150 nan 0.000 0.473 341 G N -1.207 107.598 108.800 0.009 0.000 2.176 341 G HA2 -0.227 3.722 3.960 -0.019 0.000 0.252 341 G HA3 -0.227 3.722 3.960 -0.019 0.000 0.252 341 G C 0.411 175.294 174.900 -0.029 0.000 1.024 341 G CA 0.516 45.629 45.100 0.022 0.000 0.755 341 G HN 0.554 nan 8.290 nan 0.000 0.507 342 L N -0.736 120.439 121.223 -0.079 0.000 2.857 342 L HA 0.329 4.658 4.340 -0.019 0.000 0.249 342 L C 2.361 179.169 176.870 -0.102 0.000 1.172 342 L CA -0.166 54.570 54.840 -0.174 0.000 0.980 342 L CB 0.177 42.169 42.059 -0.112 0.000 1.299 342 L HN 0.260 nan 8.230 nan 0.000 0.535 343 L N 0.511 121.699 121.223 -0.058 0.000 1.990 343 L HA -0.264 4.065 4.340 -0.019 0.000 0.213 343 L C 1.918 178.768 176.870 -0.034 0.000 1.072 343 L CA 2.142 56.964 54.840 -0.031 0.000 0.755 343 L CB -0.276 41.772 42.059 -0.019 0.000 0.889 343 L HN 0.241 nan 8.230 nan 0.000 0.432 344 D N -0.904 119.467 120.400 -0.048 0.000 2.097 344 D HA -0.176 4.453 4.640 -0.019 0.000 0.195 344 D C 2.112 178.386 176.300 -0.043 0.000 0.989 344 D CA 1.568 55.545 54.000 -0.038 0.000 0.827 344 D CB -0.330 40.453 40.800 -0.029 0.000 0.966 344 D HN 0.341 nan 8.370 nan 0.000 0.456 345 L N 1.102 122.274 121.223 -0.086 0.000 2.027 345 L HA -0.088 4.241 4.340 -0.019 0.000 0.206 345 L C 1.492 178.362 176.870 0.000 0.000 1.074 345 L CA 1.696 56.502 54.840 -0.057 0.000 0.745 345 L CB -0.730 41.253 42.059 -0.127 0.000 0.898 345 L HN -0.127 nan 8.230 nan 0.000 0.433 346 N N 0.164 118.871 118.700 0.010 0.000 2.289 346 N HA -0.149 4.580 4.740 -0.019 0.000 0.184 346 N C 1.578 177.098 175.510 0.017 0.000 1.016 346 N CA 1.013 54.092 53.050 0.049 0.000 0.872 346 N CB -0.486 38.047 38.487 0.076 0.000 0.973 346 N HN 0.422 nan 8.380 nan 0.000 0.433 347 N N 0.707 119.408 118.700 0.001 0.000 2.216 347 N HA 0.000 4.729 4.740 -0.019 0.000 0.183 347 N C 1.556 177.061 175.510 -0.009 0.000 1.017 347 N CA 0.930 53.977 53.050 -0.005 0.000 0.861 347 N CB -0.294 38.188 38.487 -0.009 0.000 0.986 347 N HN 0.213 nan 8.380 nan 0.000 0.428 348 A N 1.083 123.898 122.820 -0.008 0.000 1.902 348 A HA -0.053 4.256 4.320 -0.019 0.000 0.217 348 A C 2.279 179.857 177.584 -0.010 0.000 1.181 348 A CA 0.887 52.918 52.037 -0.010 0.000 0.623 348 A CB -0.633 18.363 19.000 -0.006 0.000 0.818 348 A HN 0.223 nan 8.150 nan 0.000 0.443 349 I N -0.393 120.177 120.570 -0.001 0.000 2.226 349 I HA -0.247 3.912 4.170 -0.019 0.000 0.245 349 I C 2.265 178.371 176.117 -0.017 0.000 1.100 349 I CA 1.026 62.321 61.300 -0.008 0.000 1.374 349 I CB -0.337 37.655 38.000 -0.013 0.000 1.057 349 I HN 0.268 nan 8.210 nan 0.000 0.413 350 L N 0.204 121.417 121.223 -0.016 0.000 2.191 350 L HA -0.235 4.094 4.340 -0.019 0.000 0.212 350 L C 2.658 179.515 176.870 -0.021 0.000 1.103 350 L CA 1.163 55.992 54.840 -0.017 0.000 0.769 350 L CB -0.481 41.571 42.059 -0.011 0.000 0.908 350 L HN 0.377 nan 8.230 nan 0.000 0.438 351 Q N 0.359 120.143 119.800 -0.027 0.000 2.084 351 Q HA -0.211 4.118 4.340 -0.019 0.000 0.202 351 Q C 2.378 178.336 176.000 -0.069 0.000 0.978 351 Q CA 1.432 57.210 55.803 -0.042 0.000 0.844 351 Q CB -0.016 28.698 28.738 -0.040 0.000 0.898 351 Q HN 0.500 nan 8.270 nan 0.000 0.426 352 L N -0.266 120.918 121.223 -0.065 0.000 2.012 352 L HA -0.223 4.106 4.340 -0.019 0.000 0.210 352 L C 2.414 179.254 176.870 -0.049 0.000 1.073 352 L CA 0.974 55.751 54.840 -0.104 0.000 0.748 352 L CB -0.477 41.579 42.059 -0.006 0.000 0.891 352 L HN 0.145 nan 8.230 nan 0.000 0.431 353 V N 0.037 119.966 119.914 0.025 0.000 2.332 353 V HA -0.351 3.758 4.120 -0.019 0.000 0.248 353 V C 2.565 178.679 176.094 0.033 0.000 1.055 353 V CA 2.128 64.464 62.300 0.061 0.000 1.038 353 V CB -0.622 31.209 31.823 0.012 0.000 0.651 353 V HN 0.472 nan 8.190 nan 0.000 0.450 354 K N 0.300 120.694 120.400 -0.011 0.000 2.063 354 K HA -0.262 4.047 4.320 -0.019 0.000 0.208 354 K C 2.334 178.917 176.600 -0.029 0.000 1.048 354 K CA 1.964 58.241 56.287 -0.017 0.000 0.928 354 K CB -0.191 32.292 32.500 -0.028 0.000 0.713 354 K HN 0.376 nan 8.250 nan 0.000 0.442 355 K N -0.503 119.843 120.400 -0.089 0.000 2.025 355 K HA -0.165 4.144 4.320 -0.019 0.000 0.207 355 K C 2.075 178.623 176.600 -0.087 0.000 1.049 355 K CA 1.522 57.724 56.287 -0.142 0.000 0.933 355 K CB -0.160 32.172 32.500 -0.280 0.000 0.714 355 K HN 0.155 nan 8.250 nan 0.000 0.438 356 Y N 1.367 121.666 120.300 -0.002 0.000 2.293 356 Y HA -0.115 4.424 4.550 -0.019 0.000 0.291 356 Y C 2.152 178.052 175.900 0.000 0.000 1.137 356 Y CA 1.002 59.106 58.100 0.008 0.000 1.202 356 Y CB -0.147 38.325 38.460 0.020 0.000 0.990 356 Y HN 0.035 nan 8.280 nan 0.000 0.537 357 K N -0.617 119.863 120.400 0.134 0.000 2.026 357 K HA -0.192 4.117 4.320 -0.019 0.000 0.208 357 K C 2.507 179.137 176.600 0.050 0.000 1.048 357 K CA 1.537 57.862 56.287 0.064 0.000 0.929 357 K CB -0.436 32.083 32.500 0.031 0.000 0.713 357 K HN 0.178 nan 8.250 nan 0.000 0.439 358 S N 0.922 116.644 115.700 0.037 0.000 2.370 358 S HA -0.127 4.332 4.470 -0.019 0.000 0.226 358 S C 1.826 176.447 174.600 0.034 0.000 1.033 358 S CA 1.275 59.489 58.200 0.023 0.000 1.011 358 S CB -0.068 63.133 63.200 0.002 0.000 0.852 358 S HN 0.209 nan 8.310 nan 0.000 0.457 359 M N 0.535 120.169 119.600 0.057 0.000 2.618 359 M HA 0.199 4.667 4.480 -0.019 0.000 0.240 359 M C 0.098 176.438 176.300 0.067 0.000 1.123 359 M CA 0.394 55.731 55.300 0.061 0.000 1.060 359 M CB -0.099 32.560 32.600 0.099 0.000 1.535 359 M HN 0.110 nan 8.290 nan 0.000 0.507 360 K N 1.319 121.766 120.400 0.078 0.000 3.257 360 K HA -0.166 4.143 4.320 -0.019 0.000 0.270 360 K C -0.485 176.174 176.600 0.098 0.000 0.984 360 K CA -0.086 56.248 56.287 0.079 0.000 0.739 360 K CB -2.034 30.512 32.500 0.078 0.000 1.351 360 K HN 0.248 nan 8.250 nan 0.000 0.463 361 L N 1.749 123.042 121.223 0.117 0.000 2.578 361 L HA -0.061 4.268 4.340 -0.019 0.000 0.279 361 L C 0.536 177.492 176.870 0.143 0.000 1.227 361 L CA 1.148 56.049 54.840 0.102 0.000 0.900 361 L CB 0.342 42.412 42.059 0.019 0.000 1.144 361 L HN 0.162 nan 8.230 nan 0.000 0.496 362 E N 3.647 123.933 120.200 0.143 0.000 2.250 362 E HA 0.167 4.506 4.350 -0.019 0.000 0.265 362 E C 0.366 177.045 176.600 0.131 0.000 1.033 362 E CA -0.650 55.853 56.400 0.172 0.000 0.888 362 E CB 1.338 31.140 29.700 0.171 0.000 1.151 362 E HN 0.558 nan 8.360 nan 0.000 0.412 363 K N 1.103 121.578 120.400 0.126 0.000 2.103 363 K HA -0.230 4.078 4.320 -0.019 0.000 0.207 363 K C 1.299 177.830 176.600 -0.114 0.000 1.048 363 K CA 1.582 57.822 56.287 -0.078 0.000 0.930 363 K CB 0.143 32.653 32.500 0.017 0.000 0.716 363 K HN 0.377 nan 8.250 nan 0.000 0.444 364 E N 0.690 120.805 120.200 -0.141 0.000 2.085 364 E HA -0.196 4.143 4.350 -0.019 0.000 0.194 364 E C 1.725 178.081 176.600 -0.407 0.000 0.994 364 E CA 1.724 57.907 56.400 -0.361 0.000 0.801 364 E CB 0.052 29.321 29.700 -0.718 0.000 0.743 364 E HN 0.407 nan 8.360 nan 0.000 0.453 365 E N -0.540 119.498 120.200 -0.271 0.000 2.076 365 E HA -0.122 4.216 4.350 -0.019 0.000 0.190 365 E C 1.815 178.333 176.600 -0.138 0.000 0.979 365 E CA 0.638 56.929 56.400 -0.181 0.000 0.807 365 E CB -0.212 29.459 29.700 -0.049 0.000 0.761 365 E HN 0.231 nan 8.360 nan 0.000 0.454 366 F N 2.247 122.006 119.950 -0.317 0.000 2.065 366 F HA -0.258 4.259 4.527 -0.017 0.000 0.298 366 F C 2.198 177.818 175.800 -0.299 0.000 1.112 366 F CA 1.751 59.517 58.000 -0.390 0.000 1.212 366 F CB -0.709 37.874 39.000 -0.695 0.000 0.975 366 F HN -0.074 nan 8.300 nan 0.000 0.476 367 V N -1.934 117.587 119.914 -0.655 0.000 2.427 367 V HA -0.198 3.910 4.120 -0.019 0.000 0.248 367 V C 2.040 177.963 176.094 -0.284 0.000 1.051 367 V CA 2.348 64.274 62.300 -0.623 0.000 1.048 367 V CB -1.771 29.850 31.823 -0.338 0.000 0.666 367 V HN 0.464 nan 8.190 nan 0.000 0.456 368 T N 1.201 115.623 114.554 -0.220 0.000 2.777 368 T HA 0.046 4.384 4.350 -0.019 0.000 0.266 368 T C 1.930 176.584 174.700 -0.077 0.000 1.040 368 T CA 1.930 63.960 62.100 -0.116 0.000 1.141 368 T CB -0.393 68.400 68.868 -0.126 0.000 0.868 368 T HN 0.424 nan 8.240 nan 0.000 0.444 369 L N 0.525 121.683 121.223 -0.108 0.000 2.083 369 L HA -0.104 4.225 4.340 -0.019 0.000 0.209 369 L C 2.695 179.531 176.870 -0.057 0.000 1.083 369 L CA 1.326 56.133 54.840 -0.054 0.000 0.752 369 L CB -0.476 41.566 42.059 -0.029 0.000 0.899 369 L HN 0.218 nan 8.230 nan 0.000 0.433 370 K N 0.069 120.370 120.400 -0.165 0.000 2.032 370 K HA -0.198 4.111 4.320 -0.019 0.000 0.209 370 K C 2.251 178.942 176.600 0.152 0.000 1.048 370 K CA 1.544 57.761 56.287 -0.117 0.000 0.927 370 K CB -0.306 31.937 32.500 -0.428 0.000 0.712 370 K HN 0.303 nan 8.250 nan 0.000 0.441 371 A N 1.468 124.413 122.820 0.208 0.000 1.877 371 A HA -0.163 4.146 4.320 -0.019 0.000 0.216 371 A C 2.140 179.766 177.584 0.070 0.000 1.186 371 A CA 1.382 53.505 52.037 0.143 0.000 0.620 371 A CB -0.607 18.408 19.000 0.025 0.000 0.822 371 A HN 0.194 nan 8.150 nan 0.000 0.443 372 I N -0.254 120.346 120.570 0.050 0.000 2.226 372 I HA -0.285 3.874 4.170 -0.019 0.000 0.245 372 I C 2.963 179.108 176.117 0.048 0.000 1.100 372 I CA 1.028 62.355 61.300 0.044 0.000 1.374 372 I CB -0.308 37.712 38.000 0.033 0.000 1.057 372 I HN 0.363 nan 8.210 nan 0.000 0.413 373 A N 0.620 123.470 122.820 0.049 0.000 1.940 373 A HA -0.230 4.079 4.320 -0.019 0.000 0.219 373 A C 2.245 179.871 177.584 0.070 0.000 1.176 373 A CA 1.587 53.653 52.037 0.048 0.000 0.631 373 A CB -0.792 18.230 19.000 0.036 0.000 0.814 373 A HN 0.387 nan 8.150 nan 0.000 0.446 374 L N -0.188 121.095 121.223 0.100 0.000 1.989 374 L HA -0.097 4.232 4.340 -0.019 0.000 0.211 374 L C 2.647 179.588 176.870 0.118 0.000 1.071 374 L CA 2.453 57.365 54.840 0.120 0.000 0.749 374 L CB -0.828 41.297 42.059 0.111 0.000 0.890 374 L HN 0.326 nan 8.230 nan 0.000 0.431 375 A N -1.035 121.844 122.820 0.099 0.000 2.014 375 A HA -0.159 4.150 4.320 -0.019 0.000 0.218 375 A C 1.885 179.515 177.584 0.077 0.000 1.163 375 A CA 1.482 53.581 52.037 0.103 0.000 0.652 375 A CB -0.718 18.334 19.000 0.086 0.000 0.808 375 A HN 0.582 nan 8.150 nan 0.000 0.449 376 N N -0.169 118.566 118.700 0.058 0.000 2.320 376 N HA 0.019 4.748 4.740 -0.019 0.000 0.237 376 N C 1.052 176.582 175.510 0.035 0.000 1.129 376 N CA 0.698 53.770 53.050 0.037 0.000 0.854 376 N CB -0.082 38.416 38.487 0.018 0.000 1.083 376 N HN 0.355 nan 8.380 nan 0.000 0.504 377 S N -1.086 114.646 115.700 0.052 0.000 2.603 377 S HA 0.019 4.477 4.470 -0.019 0.000 0.220 377 S C 0.093 174.713 174.600 0.033 0.000 0.967 377 S CA -0.060 58.168 58.200 0.048 0.000 0.920 377 S CB 0.019 63.264 63.200 0.076 0.000 0.773 377 S HN 0.253 nan 8.310 nan 0.000 0.529 378 D N 1.368 121.783 120.400 0.026 0.000 2.800 378 D HA -0.141 4.488 4.640 -0.019 0.000 0.232 378 D C -0.095 176.201 176.300 -0.008 0.000 1.137 378 D CA 1.009 55.011 54.000 0.004 0.000 0.718 378 D CB -1.836 38.961 40.800 -0.006 0.000 1.084 378 D HN 0.567 nan 8.370 nan 0.000 0.432 379 S N -0.482 115.225 115.700 0.013 0.000 2.552 379 S HA 0.027 4.486 4.470 -0.019 0.000 0.289 379 S C 1.672 176.211 174.600 -0.101 0.000 1.304 379 S CA -0.153 58.044 58.200 -0.006 0.000 1.063 379 S CB 0.600 63.842 63.200 0.070 0.000 0.848 379 S HN 0.175 nan 8.310 nan 0.000 0.499 380 M N 3.607 123.037 119.600 -0.283 0.000 2.557 380 M HA -0.027 4.441 4.480 -0.019 0.000 0.259 380 M C 0.369 176.427 176.300 -0.404 0.000 1.086 380 M CA 1.209 56.269 55.300 -0.401 0.000 1.096 380 M CB -0.744 31.531 32.600 -0.541 0.000 1.424 380 M HN 0.794 nan 8.290 nan 0.000 0.488 381 H N -1.281 117.801 119.070 0.018 0.000 2.505 381 H HA 0.358 4.903 4.556 -0.018 0.000 0.286 381 H C -0.050 175.284 175.328 0.010 0.000 1.072 381 H CA -0.422 55.634 56.048 0.014 0.000 1.141 381 H CB 0.169 29.941 29.762 0.016 0.000 1.550 381 H HN 0.177 nan 8.280 nan 0.000 0.547 382 I N 1.574 122.186 120.570 0.069 0.000 2.556 382 I HA -0.050 4.109 4.170 -0.019 0.000 0.284 382 I C 0.959 177.095 176.117 0.031 0.000 1.114 382 I CA 0.382 61.710 61.300 0.046 0.000 1.418 382 I CB 1.329 39.345 38.000 0.026 0.000 1.394 382 I HN 0.408 nan 8.210 nan 0.000 0.552 383 E N 2.942 123.154 120.200 0.021 0.000 2.060 383 E HA -0.113 4.226 4.350 -0.019 0.000 0.189 383 E C 0.198 176.798 176.600 -0.001 0.000 0.974 383 E CA 0.805 57.210 56.400 0.009 0.000 0.808 383 E CB 0.210 29.910 29.700 -0.001 0.000 0.768 383 E HN 0.503 nan 8.360 nan 0.000 0.453 384 D N 0.567 120.962 120.400 -0.008 0.000 2.505 384 D HA 0.086 4.715 4.640 -0.019 0.000 0.242 384 D C 0.702 176.998 176.300 -0.007 0.000 1.136 384 D CA -0.170 53.823 54.000 -0.012 0.000 0.954 384 D CB 1.129 41.915 40.800 -0.023 0.000 1.002 384 D HN -0.175 nan 8.370 nan 0.000 0.512 385 V N 3.108 123.021 119.914 -0.001 0.000 2.343 385 V HA -0.217 3.892 4.120 -0.019 0.000 0.247 385 V C 2.153 178.249 176.094 0.004 0.000 1.051 385 V CA 1.684 63.986 62.300 0.003 0.000 1.036 385 V CB -0.243 31.582 31.823 0.003 0.000 0.654 385 V HN 0.512 nan 8.190 nan 0.000 0.451 386 E N 0.173 120.374 120.200 0.002 0.000 2.106 386 E HA -0.153 4.186 4.350 -0.019 0.000 0.192 386 E C 2.324 178.925 176.600 0.003 0.000 0.984 386 E CA 1.199 57.601 56.400 0.003 0.000 0.806 386 E CB -0.315 29.385 29.700 0.001 0.000 0.750 386 E HN 0.609 nan 8.360 nan 0.000 0.458 387 A N 0.949 123.766 122.820 -0.004 0.000 1.930 387 A HA -0.127 4.182 4.320 -0.019 0.000 0.217 387 A C 2.481 180.064 177.584 -0.000 0.000 1.175 387 A CA 1.017 53.048 52.037 -0.009 0.000 0.627 387 A CB -0.548 18.437 19.000 -0.025 0.000 0.815 387 A HN 0.107 nan 8.150 nan 0.000 0.443 388 V N -0.197 119.720 119.914 0.004 0.000 2.358 388 V HA -0.309 3.800 4.120 -0.019 0.000 0.246 388 V C 2.620 178.733 176.094 0.031 0.000 1.047 388 V CA 2.237 64.550 62.300 0.022 0.000 1.035 388 V CB -0.882 30.956 31.823 0.024 0.000 0.658 388 V HN 0.634 nan 8.190 nan 0.000 0.452 389 Q N -0.278 119.536 119.800 0.024 0.000 2.124 389 Q HA -0.269 4.060 4.340 -0.019 0.000 0.202 389 Q C 2.321 178.341 176.000 0.034 0.000 0.977 389 Q CA 1.810 57.630 55.803 0.028 0.000 0.850 389 Q CB -0.192 28.559 28.738 0.022 0.000 0.901 389 Q HN 0.459 nan 8.270 nan 0.000 0.429 390 K N 0.969 121.384 120.400 0.025 0.000 2.057 390 K HA -0.167 4.142 4.320 -0.019 0.000 0.207 390 K C 1.736 178.356 176.600 0.034 0.000 1.049 390 K CA 0.947 57.249 56.287 0.025 0.000 0.931 390 K CB -0.510 31.998 32.500 0.013 0.000 0.714 390 K HN 0.165 nan 8.250 nan 0.000 0.440 391 L N 1.272 122.517 121.223 0.038 0.000 2.017 391 L HA -0.170 4.159 4.340 -0.019 0.000 0.208 391 L C 2.085 178.991 176.870 0.061 0.000 1.073 391 L CA 1.785 56.657 54.840 0.052 0.000 0.745 391 L CB -0.649 41.453 42.059 0.072 0.000 0.894 391 L HN 0.333 nan 8.230 nan 0.000 0.432 392 Q N -0.547 119.291 119.800 0.063 0.000 2.112 392 Q HA -0.249 4.080 4.340 -0.019 0.000 0.206 392 Q C 1.858 177.919 176.000 0.101 0.000 0.987 392 Q CA 1.961 57.807 55.803 0.072 0.000 0.858 392 Q CB -0.300 28.472 28.738 0.057 0.000 0.905 392 Q HN 0.576 nan 8.270 nan 0.000 0.420 393 D N -0.176 120.277 120.400 0.088 0.000 2.097 393 D HA -0.113 4.516 4.640 -0.019 0.000 0.197 393 D C 2.007 178.349 176.300 0.070 0.000 0.984 393 D CA 0.849 54.906 54.000 0.095 0.000 0.826 393 D CB -0.264 40.571 40.800 0.059 0.000 0.973 393 D HN 0.029 nan 8.370 nan 0.000 0.460 394 V N 0.947 120.892 119.914 0.051 0.000 2.332 394 V HA -0.226 3.883 4.120 -0.019 0.000 0.248 394 V C 2.551 178.673 176.094 0.047 0.000 1.055 394 V CA 1.316 63.636 62.300 0.035 0.000 1.038 394 V CB -0.426 31.413 31.823 0.027 0.000 0.651 394 V HN 0.195 nan 8.190 nan 0.000 0.450 395 L N -1.095 120.168 121.223 0.067 0.000 2.095 395 L HA -0.127 4.201 4.340 -0.019 0.000 0.204 395 L C 2.531 179.474 176.870 0.122 0.000 1.080 395 L CA 1.728 56.611 54.840 0.073 0.000 0.759 395 L CB -0.871 41.224 42.059 0.060 0.000 0.914 395 L HN 0.455 nan 8.230 nan 0.000 0.439 396 H N 0.420 119.506 119.070 0.027 0.000 2.319 396 H HA -0.261 4.284 4.556 -0.019 0.000 0.299 396 H C 2.242 177.592 175.328 0.038 0.000 1.092 396 H CA 1.957 58.023 56.048 0.031 0.000 1.302 396 H CB 0.300 30.079 29.762 0.029 0.000 1.373 396 H HN 0.387 nan 8.280 nan 0.000 0.497 397 E N 0.320 120.471 120.200 -0.081 0.000 2.085 397 E HA -0.192 4.147 4.350 -0.019 0.000 0.194 397 E C 2.338 178.925 176.600 -0.022 0.000 0.994 397 E CA 0.995 57.322 56.400 -0.122 0.000 0.801 397 E CB -0.164 29.496 29.700 -0.066 0.000 0.743 397 E HN 0.566 nan 8.360 nan 0.000 0.453 398 A N 1.073 123.912 122.820 0.032 0.000 1.877 398 A HA -0.181 4.128 4.320 -0.019 0.000 0.216 398 A C 2.158 179.804 177.584 0.102 0.000 1.186 398 A CA 1.424 53.501 52.037 0.068 0.000 0.620 398 A CB -0.730 18.305 19.000 0.059 0.000 0.822 398 A HN 0.397 nan 8.150 nan 0.000 0.443 399 L N -0.419 120.865 121.223 0.102 0.000 2.017 399 L HA -0.202 4.127 4.340 -0.019 0.000 0.208 399 L C 2.488 179.454 176.870 0.161 0.000 1.073 399 L CA 2.179 57.103 54.840 0.139 0.000 0.745 399 L CB -0.623 41.532 42.059 0.160 0.000 0.894 399 L HN 0.414 nan 8.230 nan 0.000 0.432 400 Q N -0.519 119.335 119.800 0.090 0.000 2.084 400 Q HA -0.202 4.126 4.340 -0.019 0.000 0.202 400 Q C 1.953 177.987 176.000 0.057 0.000 0.978 400 Q CA 1.827 57.658 55.803 0.046 0.000 0.844 400 Q CB -0.323 28.362 28.738 -0.088 0.000 0.898 400 Q HN 0.600 nan 8.270 nan 0.000 0.426 401 D N -0.222 120.215 120.400 0.060 0.000 2.097 401 D HA -0.165 4.463 4.640 -0.019 0.000 0.195 401 D C 1.761 178.122 176.300 0.102 0.000 0.989 401 D CA 0.975 55.018 54.000 0.071 0.000 0.827 401 D CB -0.443 40.404 40.800 0.079 0.000 0.966 401 D HN 0.252 nan 8.370 nan 0.000 0.456 402 Y N 2.006 122.325 120.300 0.032 0.000 2.128 402 Y HA -0.214 4.325 4.550 -0.018 0.000 0.284 402 Y C 2.097 178.012 175.900 0.025 0.000 1.154 402 Y CA 1.655 59.761 58.100 0.010 0.000 1.149 402 Y CB 0.065 38.499 38.460 -0.043 0.000 0.976 402 Y HN -0.123 nan 8.280 nan 0.000 0.505 403 E N 0.188 120.439 120.200 0.086 0.000 2.106 403 E HA -0.154 4.185 4.350 -0.019 0.000 0.192 403 E C 2.398 178.993 176.600 -0.009 0.000 0.984 403 E CA 1.023 57.448 56.400 0.041 0.000 0.806 403 E CB -0.640 29.135 29.700 0.126 0.000 0.750 403 E HN 0.587 nan 8.360 nan 0.000 0.458 404 A N 0.971 123.790 122.820 -0.002 0.000 1.969 404 A HA -0.041 4.268 4.320 -0.019 0.000 0.218 404 A C 2.394 179.953 177.584 -0.040 0.000 1.169 404 A CA 1.786 53.819 52.037 -0.006 0.000 0.635 404 A CB -0.701 18.303 19.000 0.005 0.000 0.810 404 A HN 0.325 nan 8.150 nan 0.000 0.445 405 G N -1.947 106.802 108.800 -0.084 0.000 2.459 405 G HA2 0.024 3.973 3.960 -0.019 0.000 0.213 405 G HA3 0.024 3.973 3.960 -0.019 0.000 0.213 405 G C 1.485 176.281 174.900 -0.173 0.000 1.155 405 G CA 0.551 45.593 45.100 -0.097 0.000 0.811 405 G HN 0.431 nan 8.290 nan 0.000 0.534 406 Q N -0.215 119.387 119.800 -0.329 0.000 2.378 406 Q HA 0.120 4.449 4.340 -0.019 0.000 0.216 406 Q C 0.158 175.873 176.000 -0.475 0.000 0.892 406 Q CA 0.419 55.954 55.803 -0.446 0.000 0.931 406 Q CB 0.596 28.848 28.738 -0.810 0.000 1.086 406 Q HN 0.509 nan 8.270 nan 0.000 0.528 407 H N -0.015 118.953 119.070 -0.171 0.000 2.535 407 H HA 0.321 4.865 4.556 -0.019 0.000 0.232 407 H C 0.796 176.094 175.328 -0.049 0.000 1.405 407 H CA -0.104 55.894 56.048 -0.084 0.000 1.224 407 H CB 0.302 30.030 29.762 -0.056 0.000 1.763 407 H HN 0.104 nan 8.280 nan 0.000 0.529 408 M N 0.271 119.872 119.600 0.002 0.000 2.358 408 M HA -0.137 4.332 4.480 -0.019 0.000 0.264 408 M C 2.303 178.621 176.300 0.030 0.000 1.064 408 M CA 1.318 56.624 55.300 0.010 0.000 1.093 408 M CB 0.096 32.688 32.600 -0.014 0.000 1.401 408 M HN 0.316 nan 8.290 nan 0.000 0.440 409 E N 0.291 120.519 120.200 0.047 0.000 2.268 409 E HA -0.169 4.170 4.350 -0.019 0.000 0.195 409 E C -0.165 176.470 176.600 0.057 0.000 0.995 409 E CA 1.223 57.653 56.400 0.051 0.000 0.836 409 E CB -0.194 29.543 29.700 0.061 0.000 0.763 409 E HN 0.314 nan 8.360 nan 0.000 0.491 410 D N 0.999 121.444 120.400 0.075 0.000 2.375 410 D HA 0.183 4.812 4.640 -0.019 0.000 0.259 410 D C -2.019 174.310 176.300 0.048 0.000 1.235 410 D CA -2.408 51.624 54.000 0.052 0.000 0.924 410 D CB 1.642 42.465 40.800 0.039 0.000 1.143 410 D HN -0.175 nan 8.370 nan 0.000 0.529 411 P HA -0.026 nan 4.420 nan 0.000 0.234 411 P C 0.592 177.913 177.300 0.035 0.000 1.167 411 P CA 0.348 63.468 63.100 0.034 0.000 0.763 411 P CB 0.355 32.070 31.700 0.026 0.000 0.835 412 R N -0.687 119.832 120.500 0.032 0.000 2.507 412 R HA 0.232 4.561 4.340 -0.019 0.000 0.298 412 R C 2.149 178.467 176.300 0.030 0.000 0.999 412 R CA -0.268 55.851 56.100 0.032 0.000 1.082 412 R CB -0.058 30.257 30.300 0.025 0.000 1.246 412 R HN 0.051 nan 8.270 nan 0.000 0.553 413 R N 1.119 121.634 120.500 0.024 0.000 2.092 413 R HA -0.073 4.256 4.340 -0.019 0.000 0.231 413 R C 1.956 178.275 176.300 0.033 0.000 1.119 413 R CA 1.545 57.645 56.100 0.001 0.000 0.970 413 R CB -0.063 30.200 30.300 -0.061 0.000 0.864 413 R HN 0.205 nan 8.270 nan 0.000 0.440 414 A N 0.230 123.090 122.820 0.066 0.000 1.883 414 A HA -0.113 4.196 4.320 -0.019 0.000 0.217 414 A C 2.335 179.971 177.584 0.088 0.000 1.186 414 A CA 1.837 53.934 52.037 0.101 0.000 0.624 414 A CB -1.337 17.746 19.000 0.139 0.000 0.822 414 A HN 0.571 nan 8.150 nan 0.000 0.444 415 G N -0.516 108.328 108.800 0.074 0.000 2.418 415 G HA2 -0.227 3.722 3.960 -0.019 0.000 0.217 415 G HA3 -0.227 3.722 3.960 -0.019 0.000 0.217 415 G C 1.672 176.590 174.900 0.031 0.000 1.158 415 G CA 1.090 46.220 45.100 0.049 0.000 0.771 415 G HN 0.582 nan 8.290 nan 0.000 0.545 416 K N -0.460 119.958 120.400 0.030 0.000 2.057 416 K HA -0.025 4.284 4.320 -0.019 0.000 0.207 416 K C 2.668 179.291 176.600 0.039 0.000 1.049 416 K CA 1.157 57.457 56.287 0.022 0.000 0.931 416 K CB -0.217 32.292 32.500 0.014 0.000 0.714 416 K HN 0.176 nan 8.250 nan 0.000 0.440 417 M N 0.790 120.428 119.600 0.064 0.000 2.080 417 M HA -0.164 4.305 4.480 -0.019 0.000 0.260 417 M C 2.239 178.591 176.300 0.087 0.000 1.068 417 M CA 1.628 56.992 55.300 0.107 0.000 1.109 417 M CB -0.923 31.738 32.600 0.101 0.000 1.342 417 M HN 0.165 nan 8.290 nan 0.000 0.405 418 L N -0.999 120.251 121.223 0.045 0.000 2.131 418 L HA -0.170 4.159 4.340 -0.019 0.000 0.210 418 L C 2.381 179.255 176.870 0.005 0.000 1.092 418 L CA 0.907 55.753 54.840 0.009 0.000 0.759 418 L CB -0.510 41.523 42.059 -0.044 0.000 0.903 418 L HN 0.310 nan 8.230 nan 0.000 0.435 419 M N -0.526 119.077 119.600 0.005 0.000 2.686 419 M HA -0.080 4.389 4.480 -0.019 0.000 0.246 419 M C 1.984 178.269 176.300 -0.024 0.000 1.096 419 M CA 1.223 56.517 55.300 -0.011 0.000 1.076 419 M CB -0.299 32.293 32.600 -0.014 0.000 1.504 419 M HN 0.376 nan 8.290 nan 0.000 0.524 420 T N -2.412 112.136 114.554 -0.011 0.000 3.081 420 T HA 0.085 4.424 4.350 -0.019 0.000 0.255 420 T C 1.567 176.259 174.700 -0.013 0.000 1.113 420 T CA 0.256 62.319 62.100 -0.061 0.000 1.082 420 T CB -0.240 68.561 68.868 -0.112 0.000 0.939 420 T HN 0.346 nan 8.240 nan 0.000 0.506 421 L N 0.855 122.091 121.223 0.022 0.000 2.093 421 L HA 0.062 4.391 4.340 -0.019 0.000 0.208 421 L C -0.383 176.488 176.870 0.001 0.000 1.085 421 L CA 1.092 55.948 54.840 0.027 0.000 0.755 421 L CB -1.491 40.581 42.059 0.021 0.000 0.904 421 L HN 0.230 nan 8.230 nan 0.000 0.435 422 P HA -0.212 nan 4.420 nan 0.000 0.215 422 P C 1.767 179.053 177.300 -0.023 0.000 1.153 422 P CA 1.147 64.236 63.100 -0.019 0.000 0.853 422 P CB 0.061 31.747 31.700 -0.024 0.000 0.788 423 L N -1.065 120.136 121.223 -0.036 0.000 2.141 423 L HA -0.100 4.229 4.340 -0.019 0.000 0.209 423 L C 2.074 178.929 176.870 -0.025 0.000 1.094 423 L CA 1.565 56.380 54.840 -0.042 0.000 0.763 423 L CB -1.460 40.555 42.059 -0.074 0.000 0.908 423 L HN -0.129 nan 8.230 nan 0.000 0.437 424 L N -0.377 120.841 121.223 -0.009 0.000 2.017 424 L HA -0.184 4.144 4.340 -0.019 0.000 0.208 424 L C 2.723 179.589 176.870 -0.005 0.000 1.073 424 L CA 1.884 56.733 54.840 0.015 0.000 0.745 424 L CB -0.729 41.365 42.059 0.057 0.000 0.894 424 L HN 0.301 nan 8.230 nan 0.000 0.432 425 R N -0.277 120.217 120.500 -0.010 0.000 2.083 425 R HA -0.225 4.104 4.340 -0.019 0.000 0.237 425 R C 2.416 178.702 176.300 -0.023 0.000 1.137 425 R CA 2.172 58.259 56.100 -0.021 0.000 0.951 425 R CB -0.768 29.522 30.300 -0.016 0.000 0.851 425 R HN 0.647 nan 8.270 nan 0.000 0.434 426 Q N -0.820 118.969 119.800 -0.018 0.000 2.045 426 Q HA -0.171 4.158 4.340 -0.019 0.000 0.206 426 Q C 1.567 177.561 176.000 -0.011 0.000 0.991 426 Q CA 2.695 58.489 55.803 -0.015 0.000 0.851 426 Q CB -0.226 28.502 28.738 -0.016 0.000 0.911 426 Q HN 0.450 nan 8.270 nan 0.000 0.418 427 T N 0.108 114.656 114.554 -0.011 0.000 2.746 427 T HA -0.109 4.230 4.350 -0.019 0.000 0.267 427 T C 2.041 176.740 174.700 -0.003 0.000 1.039 427 T CA 1.346 63.444 62.100 -0.002 0.000 1.142 427 T CB -0.267 68.601 68.868 0.000 0.000 0.866 427 T HN 0.263 nan 8.240 nan 0.000 0.444 428 S N 1.283 116.965 115.700 -0.030 0.000 2.368 428 S HA -0.120 4.338 4.470 -0.019 0.000 0.225 428 S C 2.407 176.971 174.600 -0.060 0.000 1.030 428 S CA 1.433 59.589 58.200 -0.074 0.000 0.999 428 S CB -0.753 62.371 63.200 -0.127 0.000 0.844 428 S HN 0.536 nan 8.310 nan 0.000 0.459 429 T N 2.109 116.641 114.554 -0.037 0.000 2.720 429 T HA -0.107 4.232 4.350 -0.019 0.000 0.268 429 T C 1.795 176.509 174.700 0.024 0.000 1.037 429 T CA 1.308 63.399 62.100 -0.016 0.000 1.144 429 T CB -0.220 68.639 68.868 -0.014 0.000 0.864 429 T HN 0.365 nan 8.240 nan 0.000 0.444 430 K N 0.719 121.138 120.400 0.032 0.000 2.063 430 K HA -0.014 4.295 4.320 -0.019 0.000 0.208 430 K C 2.582 179.253 176.600 0.119 0.000 1.048 430 K CA 1.230 57.553 56.287 0.060 0.000 0.928 430 K CB -0.256 32.266 32.500 0.037 0.000 0.713 430 K HN 0.298 nan 8.250 nan 0.000 0.442 431 A N 0.495 123.392 122.820 0.128 0.000 1.873 431 A HA -0.100 4.209 4.320 -0.019 0.000 0.215 431 A C 2.287 180.096 177.584 0.375 0.000 1.186 431 A CA 1.266 53.463 52.037 0.268 0.000 0.616 431 A CB -0.562 18.567 19.000 0.215 0.000 0.823 431 A HN 0.081 nan 8.150 nan 0.000 0.442 432 V N -0.064 119.959 119.914 0.182 0.000 2.343 432 V HA -0.324 3.785 4.120 -0.019 0.000 0.247 432 V C 2.673 178.925 176.094 0.263 0.000 1.051 432 V CA 2.348 64.762 62.300 0.191 0.000 1.036 432 V CB -0.880 30.967 31.823 0.040 0.000 0.654 432 V HN 0.640 nan 8.190 nan 0.000 0.451 433 Q N -0.981 118.928 119.800 0.182 0.000 2.084 433 Q HA -0.255 4.074 4.340 -0.019 0.000 0.202 433 Q C 2.223 178.350 176.000 0.210 0.000 0.978 433 Q CA 2.130 58.032 55.803 0.166 0.000 0.844 433 Q CB -0.266 28.528 28.738 0.094 0.000 0.898 433 Q HN 0.801 nan 8.270 nan 0.000 0.426 434 H N -0.583 118.552 119.070 0.108 0.000 2.319 434 H HA -0.144 4.401 4.556 -0.019 0.000 0.299 434 H C 1.335 176.640 175.328 -0.038 0.000 1.092 434 H CA 1.867 57.906 56.048 -0.015 0.000 1.302 434 H CB -0.059 29.622 29.762 -0.135 0.000 1.373 434 H HN 0.186 nan 8.280 nan 0.000 0.497 435 F N -1.494 118.621 119.950 0.274 0.000 2.456 435 F HA -0.058 4.459 4.527 -0.017 0.000 0.298 435 F C 1.963 177.888 175.800 0.208 0.000 1.104 435 F CA 0.548 58.709 58.000 0.268 0.000 1.435 435 F CB -0.284 38.972 39.000 0.428 0.000 1.078 435 F HN 0.218 nan 8.300 nan 0.000 0.546 436 Y N 1.159 121.600 120.300 0.236 0.000 2.200 436 Y HA -0.231 4.307 4.550 -0.020 0.000 0.290 436 Y C 2.018 177.951 175.900 0.054 0.000 1.137 436 Y CA 1.869 60.050 58.100 0.134 0.000 1.163 436 Y CB -0.777 37.745 38.460 0.103 0.000 0.988 436 Y HN 0.040 nan 8.280 nan 0.000 0.518 437 N N -0.107 118.647 118.700 0.091 0.000 2.104 437 N HA -0.220 4.509 4.740 -0.019 0.000 0.190 437 N C 1.764 177.202 175.510 -0.120 0.000 1.024 437 N CA 1.655 54.678 53.050 -0.045 0.000 0.853 437 N CB -0.242 38.174 38.487 -0.118 0.000 1.008 437 N HN 0.316 nan 8.380 nan 0.000 0.424 438 I N 1.274 121.761 120.570 -0.138 0.000 2.226 438 I HA -0.273 3.886 4.170 -0.019 0.000 0.245 438 I C 2.471 178.565 176.117 -0.037 0.000 1.100 438 I CA 1.066 62.312 61.300 -0.090 0.000 1.374 438 I CB -0.197 37.770 38.000 -0.055 0.000 1.057 438 I HN 0.143 nan 8.210 nan 0.000 0.413 439 K N 1.279 121.661 120.400 -0.030 0.000 2.103 439 K HA -0.177 4.132 4.320 -0.019 0.000 0.207 439 K C 2.138 178.641 176.600 -0.162 0.000 1.048 439 K CA 1.422 57.658 56.287 -0.086 0.000 0.930 439 K CB -0.048 32.355 32.500 -0.161 0.000 0.716 439 K HN 0.310 nan 8.250 nan 0.000 0.444 440 L N 0.520 121.610 121.223 -0.221 0.000 2.109 440 L HA -0.122 4.206 4.340 -0.019 0.000 0.207 440 L C 2.131 178.946 176.870 -0.091 0.000 1.086 440 L CA 1.153 55.892 54.840 -0.169 0.000 0.760 440 L CB -0.351 41.617 42.059 -0.151 0.000 0.910 440 L HN 0.235 nan 8.230 nan 0.000 0.437 441 E N 0.210 120.362 120.200 -0.079 0.000 2.265 441 E HA -0.144 4.195 4.350 -0.019 0.000 0.196 441 E C 1.534 178.107 176.600 -0.044 0.000 0.996 441 E CA 0.653 57.020 56.400 -0.056 0.000 0.832 441 E CB -0.132 29.533 29.700 -0.059 0.000 0.756 441 E HN 0.609 nan 8.360 nan 0.000 0.491 442 G N 1.271 110.043 108.800 -0.046 0.000 2.168 442 G HA2 -0.362 3.587 3.960 -0.019 0.000 0.263 442 G HA3 -0.362 3.587 3.960 -0.019 0.000 0.263 442 G C 0.855 175.739 174.900 -0.027 0.000 0.977 442 G CA 0.956 46.035 45.100 -0.035 0.000 0.659 442 G HN 0.278 nan 8.290 nan 0.000 0.533 443 K N -0.916 119.468 120.400 -0.025 0.000 2.356 443 K HA 0.352 4.661 4.320 -0.019 0.000 0.195 443 K C 0.656 177.244 176.600 -0.020 0.000 1.037 443 K CA 0.506 56.780 56.287 -0.021 0.000 1.014 443 K CB 0.892 33.380 32.500 -0.021 0.000 0.815 443 K HN 0.280 nan 8.250 nan 0.000 0.507 444 V N 3.569 123.473 119.914 -0.016 0.000 2.384 444 V HA 0.219 4.328 4.120 -0.019 0.000 0.287 444 V C -2.427 173.644 176.094 -0.038 0.000 1.020 444 V CA -2.215 60.074 62.300 -0.018 0.000 0.850 444 V CB 1.231 33.062 31.823 0.014 0.000 0.987 444 V HN 0.027 nan 8.190 nan 0.000 0.436 445 P HA 0.368 nan 4.420 nan 0.000 0.268 445 P C -0.658 176.525 177.300 -0.195 0.000 1.204 445 P CA 0.079 63.108 63.100 -0.118 0.000 0.768 445 P CB 0.410 32.029 31.700 -0.135 0.000 0.842 446 M N 1.818 121.312 119.600 -0.175 0.000 2.446 446 M HA 0.318 4.787 4.480 -0.019 0.000 0.294 446 M C -0.206 176.005 176.300 -0.148 0.000 1.158 446 M CA -0.576 54.622 55.300 -0.170 0.000 0.899 446 M CB 2.158 34.811 32.600 0.090 0.000 1.687 446 M HN 0.425 nan 8.290 nan 0.000 0.455 447 H N 0.524 119.619 119.070 0.042 0.000 2.509 447 H HA 0.203 4.748 4.556 -0.019 0.000 0.359 447 H C 0.818 176.185 175.328 0.064 0.000 1.253 447 H CA -0.475 55.595 56.048 0.037 0.000 1.373 447 H CB 1.321 31.085 29.762 0.004 0.000 1.555 447 H HN 0.626 nan 8.280 nan 0.000 0.586 448 K N 0.712 121.221 120.400 0.183 0.000 2.001 448 K HA -0.203 4.106 4.320 -0.019 0.000 0.214 448 K C 1.846 178.472 176.600 0.044 0.000 1.050 448 K CA 1.683 58.019 56.287 0.082 0.000 0.934 448 K CB -0.180 32.347 32.500 0.046 0.000 0.718 448 K HN 0.427 nan 8.250 nan 0.000 0.443 449 L N 0.825 122.073 121.223 0.042 0.000 2.017 449 L HA -0.098 4.231 4.340 -0.019 0.000 0.208 449 L C 2.223 179.041 176.870 -0.087 0.000 1.073 449 L CA 1.600 56.425 54.840 -0.026 0.000 0.745 449 L CB -0.873 41.177 42.059 -0.016 0.000 0.894 449 L HN 0.293 nan 8.230 nan 0.000 0.432 450 F N -0.443 119.416 119.950 -0.151 0.000 2.126 450 F HA -0.261 4.255 4.527 -0.019 0.000 0.299 450 F C 2.171 177.848 175.800 -0.206 0.000 1.096 450 F CA 1.813 59.675 58.000 -0.230 0.000 1.255 450 F CB -0.287 38.653 39.000 -0.101 0.000 0.997 450 F HN 0.059 nan 8.300 nan 0.000 0.479 451 L N -0.001 121.221 121.223 -0.002 0.000 2.046 451 L HA -0.210 4.119 4.340 -0.019 0.000 0.208 451 L C 2.471 179.264 176.870 -0.129 0.000 1.077 451 L CA 1.812 56.622 54.840 -0.051 0.000 0.747 451 L CB -0.718 41.365 42.059 0.040 0.000 0.896 451 L HN 0.199 nan 8.230 nan 0.000 0.432 452 E N 0.052 120.171 120.200 -0.135 0.000 2.077 452 E HA -0.252 4.087 4.350 -0.019 0.000 0.193 452 E C 2.188 178.652 176.600 -0.228 0.000 0.989 452 E CA 1.515 57.832 56.400 -0.138 0.000 0.800 452 E CB -0.030 29.604 29.700 -0.111 0.000 0.746 452 E HN 0.199 nan 8.360 nan 0.000 0.452 453 M N -0.213 119.111 119.600 -0.460 0.000 2.132 453 M HA -0.031 4.438 4.480 -0.019 0.000 0.263 453 M C 2.244 178.288 176.300 -0.426 0.000 1.065 453 M CA 0.922 55.767 55.300 -0.759 0.000 1.122 453 M CB -0.913 30.628 32.600 -1.765 0.000 1.365 453 M HN 0.274 nan 8.290 nan 0.000 0.411 454 L N 0.574 121.550 121.223 -0.412 0.000 2.141 454 L HA -0.125 4.204 4.340 -0.019 0.000 0.209 454 L C 1.996 178.953 176.870 0.144 0.000 1.094 454 L CA 1.791 56.630 54.840 -0.002 0.000 0.763 454 L CB -0.424 41.546 42.059 -0.148 0.000 0.908 454 L HN 0.328 nan 8.230 nan 0.000 0.437 455 E N -0.977 119.260 120.200 0.061 0.000 2.385 455 E HA 0.130 4.469 4.350 -0.019 0.000 0.194 455 E C 1.189 177.832 176.600 0.071 0.000 1.013 455 E CA 0.458 56.931 56.400 0.122 0.000 0.866 455 E CB -0.009 29.741 29.700 0.082 0.000 0.832 455 E HN 0.458 nan 8.360 nan 0.000 0.500 456 A N 2.461 125.304 122.820 0.038 0.000 2.958 456 A HA -0.020 4.289 4.320 -0.019 0.000 0.247 456 A C 1.494 179.139 177.584 0.102 0.000 1.679 456 A CA 0.119 52.184 52.037 0.047 0.000 1.345 456 A CB -0.771 18.246 19.000 0.028 0.000 1.013 456 A HN 0.215 nan 8.150 nan 0.000 0.641 457 K N -0.036 120.410 120.400 0.076 0.000 1.974 457 K HA -0.167 4.142 4.320 -0.019 0.000 0.229 457 K C 0.512 177.159 176.600 0.078 0.000 1.038 457 K CA 2.644 58.963 56.287 0.053 0.000 1.034 457 K CB -0.436 32.010 32.500 -0.091 0.000 0.742 457 K HN 0.687 nan 8.250 nan 0.000 0.446 458 V N -3.116 116.817 119.914 0.031 0.000 3.374 458 V HA 0.552 4.661 4.120 -0.019 0.000 0.486 458 V C -0.082 176.026 176.094 0.023 0.000 1.595 458 V CA -0.571 61.748 62.300 0.033 0.000 1.863 458 V CB -0.592 31.227 31.823 -0.007 0.000 1.242 458 V HN 0.873 nan 8.190 nan 0.000 0.631 459 C N 0.000 119.337 119.300 0.061 0.000 2.653 459 C HA 0.000 4.449 4.460 -0.019 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