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 1upw_1_A DATA FIRST_RESID 219 DATA SEQUENCE QLTAAQELMI QQLVAAQLQX XXXXXXXXXX VTPWPLGADP QSRDARQQRF DATA SEQUENCE AHFTELAIIS VQEIVDFAKQ VPGFLQLGRE DQIALLKAST IEIMLLETAR DATA SEQUENCE RYNHETECIT FLKDFTYSKD DFHRAGLQVE FINPIFEFSR AMRRLGLDDA DATA SEQUENCE EYALLIAINI FSADRPNVQE PGRVEALQQP YVEALLSYTR IKRPQDQLRF DATA SEQUENCE PRMLMKLVSL RTLSSVHSEQ VFALRLQDKK LPPLLSEIWD VHE 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 219 Q HA 0.000 nan 4.340 nan 0.000 0.214 219 Q C 0.000 176.001 176.000 0.002 0.000 1.003 219 Q CA 0.000 55.797 55.803 -0.009 0.000 1.022 219 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 220 L N 2.297 123.532 121.223 0.019 0.000 2.455 220 L HA 0.215 4.555 4.340 0.000 0.000 0.272 220 L C 0.932 177.816 176.870 0.022 0.000 1.174 220 L CA 0.096 54.958 54.840 0.037 0.000 0.869 220 L CB 0.306 42.413 42.059 0.081 0.000 1.130 220 L HN 0.696 nan 8.230 nan 0.000 0.474 221 T N -0.035 114.527 114.554 0.012 0.000 2.802 221 T HA 0.258 4.608 4.350 0.000 0.000 0.305 221 T C 1.307 176.012 174.700 0.008 0.000 1.053 221 T CA -0.228 61.874 62.100 0.004 0.000 1.058 221 T CB 1.267 70.131 68.868 -0.007 0.000 0.988 221 T HN 0.653 nan 8.240 nan 0.000 0.539 222 A N 1.456 124.279 122.820 0.004 0.000 1.940 222 A HA 0.100 4.420 4.320 0.000 0.000 0.219 222 A C 2.659 180.245 177.584 0.003 0.000 1.176 222 A CA 1.950 53.991 52.037 0.007 0.000 0.631 222 A CB -1.546 17.456 19.000 0.004 0.000 0.814 222 A HN 1.294 nan 8.150 nan 0.000 0.446 223 A N -0.968 121.847 122.820 -0.008 0.000 2.015 223 A HA -0.160 4.160 4.320 0.000 0.000 0.219 223 A C 2.090 179.658 177.584 -0.026 0.000 1.163 223 A CA 1.567 53.592 52.037 -0.021 0.000 0.646 223 A CB -0.404 18.576 19.000 -0.034 0.000 0.806 223 A HN 0.686 nan 8.150 nan 0.000 0.448 224 Q N -1.234 118.558 119.800 -0.014 0.000 2.163 224 Q HA -0.029 4.311 4.340 0.000 0.000 0.198 224 Q C 2.313 178.327 176.000 0.023 0.000 0.954 224 Q CA 1.306 57.106 55.803 -0.004 0.000 0.851 224 Q CB -0.272 28.473 28.738 0.012 0.000 0.928 224 Q HN 0.798 nan 8.270 nan 0.000 0.459 225 E N 1.111 121.331 120.200 0.033 0.000 2.204 225 E HA -0.157 4.194 4.350 0.000 0.000 0.195 225 E C 1.734 178.356 176.600 0.036 0.000 0.990 225 E CA 1.123 57.551 56.400 0.046 0.000 0.821 225 E CB -0.587 29.141 29.700 0.047 0.000 0.750 225 E HN 0.244 nan 8.360 nan 0.000 0.477 226 L N -0.018 121.220 121.223 0.024 0.000 2.044 226 L HA 0.030 4.370 4.340 0.000 0.000 0.205 226 L C 2.769 179.661 176.870 0.036 0.000 1.075 226 L CA 2.494 57.349 54.840 0.025 0.000 0.747 226 L CB -0.223 41.844 42.059 0.013 0.000 0.903 226 L HN 0.598 nan 8.230 nan 0.000 0.435 227 M N -1.689 117.928 119.600 0.029 0.000 2.229 227 M HA -0.174 4.306 4.480 0.000 0.000 0.264 227 M C 2.139 178.517 176.300 0.130 0.000 1.063 227 M CA 1.993 57.334 55.300 0.069 0.000 1.114 227 M CB -0.653 31.932 32.600 -0.026 0.000 1.387 227 M HN 0.231 nan 8.290 nan 0.000 0.420 228 I N 0.708 121.328 120.570 0.084 0.000 2.179 228 I HA -0.277 3.893 4.170 0.000 0.000 0.242 228 I C 2.836 178.990 176.117 0.062 0.000 1.088 228 I CA 1.650 62.988 61.300 0.062 0.000 1.357 228 I CB -0.455 37.543 38.000 -0.003 0.000 1.051 228 I HN 0.497 nan 8.210 nan 0.000 0.409 229 Q N 0.324 120.157 119.800 0.055 0.000 2.020 229 Q HA -0.281 4.059 4.340 0.000 0.000 0.202 229 Q C 2.278 178.314 176.000 0.060 0.000 0.982 229 Q CA 1.761 57.595 55.803 0.052 0.000 0.838 229 Q CB -0.019 28.745 28.738 0.044 0.000 0.899 229 Q HN 0.474 nan 8.270 nan 0.000 0.423 230 Q N -0.046 119.792 119.800 0.064 0.000 2.096 230 Q HA -0.227 4.114 4.340 0.000 0.000 0.208 230 Q C 2.149 178.197 176.000 0.079 0.000 0.993 230 Q CA 1.705 57.545 55.803 0.063 0.000 0.862 230 Q CB -0.187 28.591 28.738 0.066 0.000 0.915 230 Q HN 0.410 nan 8.270 nan 0.000 0.416 231 L N -0.501 120.793 121.223 0.117 0.000 2.005 231 L HA -0.178 4.162 4.340 0.000 0.000 0.207 231 L C 2.376 179.367 176.870 0.202 0.000 1.072 231 L CA 0.803 55.749 54.840 0.178 0.000 0.744 231 L CB -0.577 41.604 42.059 0.204 0.000 0.895 231 L HN 0.118 nan 8.230 nan 0.000 0.433 232 V N 0.284 120.271 119.914 0.121 0.000 2.287 232 V HA -0.326 3.794 4.120 0.000 0.000 0.248 232 V C 2.792 178.936 176.094 0.083 0.000 1.053 232 V CA 1.941 64.291 62.300 0.084 0.000 1.027 232 V CB -1.009 30.844 31.823 0.050 0.000 0.646 232 V HN 0.491 nan 8.190 nan 0.000 0.447 233 A N 0.109 122.974 122.820 0.074 0.000 1.865 233 A HA -0.179 4.142 4.320 0.000 0.000 0.217 233 A C 2.465 180.096 177.584 0.078 0.000 1.191 233 A CA 2.411 54.484 52.037 0.061 0.000 0.623 233 A CB -1.046 17.982 19.000 0.046 0.000 0.826 233 A HN 0.614 nan 8.150 nan 0.000 0.444 234 A N -0.936 121.944 122.820 0.100 0.000 1.948 234 A HA -0.279 4.041 4.320 0.000 0.000 0.220 234 A C 2.166 179.906 177.584 0.260 0.000 1.177 234 A CA 2.212 54.326 52.037 0.128 0.000 0.636 234 A CB -0.598 18.418 19.000 0.027 0.000 0.815 234 A HN 0.658 nan 8.150 nan 0.000 0.449 235 Q N -0.628 119.343 119.800 0.284 0.000 2.167 235 Q HA -0.024 4.316 4.340 0.000 0.000 0.202 235 Q C 1.891 177.907 176.000 0.028 0.000 0.970 235 Q CA 1.065 56.938 55.803 0.117 0.000 0.855 235 Q CB -0.231 28.493 28.738 -0.023 0.000 0.911 235 Q HN 0.659 nan 8.270 nan 0.000 0.438 236 L N -0.493 120.754 121.223 0.040 0.000 2.056 236 L HA -0.130 4.210 4.340 0.000 0.000 0.207 236 L C 1.246 178.127 176.870 0.019 0.000 1.078 236 L CA 1.493 56.341 54.840 0.014 0.000 0.749 236 L CB -0.862 41.207 42.059 0.018 0.000 0.901 236 L HN 0.595 nan 8.230 nan 0.000 0.433 250 T N 6.670 121.246 114.554 0.036 0.000 2.871 250 T HA 0.427 4.777 4.350 0.000 0.000 0.296 250 T C -2.227 172.617 174.700 0.241 0.000 0.998 250 T CA 0.190 62.345 62.100 0.092 0.000 1.162 250 T CB 0.568 69.464 68.868 0.046 0.000 0.947 250 T HN 0.803 nan 8.240 nan 0.000 0.536 251 P HA 0.046 nan 4.420 nan 0.000 0.275 251 P C 0.183 177.569 177.300 0.144 0.000 1.227 251 P CA -0.779 62.455 63.100 0.223 0.000 0.781 251 P CB 0.584 32.364 31.700 0.134 0.000 0.906 252 W N 5.022 126.215 121.300 -0.178 0.000 2.391 252 W HA -0.009 4.651 4.660 0.000 0.000 0.339 252 W C -1.876 174.563 176.519 -0.133 0.000 1.252 252 W CA -0.801 56.364 57.345 -0.299 0.000 1.304 252 W CB 0.115 29.377 29.460 -0.331 0.000 1.179 252 W HN 0.313 nan 8.180 nan 0.000 0.567 253 P HA 0.080 nan 4.420 nan 0.000 0.280 253 P C -0.332 176.904 177.300 -0.107 0.000 1.300 253 P CA 0.108 63.074 63.100 -0.224 0.000 0.785 253 P CB 0.405 31.922 31.700 -0.306 0.000 0.874 254 L N 3.440 124.660 121.223 -0.005 0.000 2.433 254 L HA 0.140 4.480 4.340 0.000 0.000 0.275 254 L C 1.516 178.398 176.870 0.020 0.000 1.128 254 L CA 0.669 55.536 54.840 0.044 0.000 0.875 254 L CB -0.325 41.757 42.059 0.038 0.000 1.171 254 L HN 0.773 nan 8.230 nan 0.000 0.463 255 G N 3.267 112.092 108.800 0.041 0.000 2.233 255 G HA2 -0.295 3.665 3.960 0.000 0.000 0.270 255 G HA3 -0.295 3.665 3.960 0.000 0.000 0.270 255 G C 0.491 175.392 174.900 0.002 0.000 1.011 255 G CA 0.340 45.456 45.100 0.026 0.000 0.762 255 G HN 0.910 nan 8.290 nan 0.000 0.511 256 A N -0.450 122.356 122.820 -0.022 0.000 2.351 256 A HA 0.520 4.840 4.320 0.000 0.000 0.257 256 A C 0.670 178.239 177.584 -0.025 0.000 1.087 256 A CA 0.157 52.169 52.037 -0.041 0.000 0.798 256 A CB 0.404 19.352 19.000 -0.086 0.000 1.033 256 A HN 0.417 nan 8.150 nan 0.000 0.488 257 D N 1.142 121.529 120.400 -0.021 0.000 2.472 257 D HA 0.060 4.700 4.640 0.000 0.000 0.237 257 D C -1.385 174.908 176.300 -0.012 0.000 1.141 257 D CA -0.922 53.072 54.000 -0.008 0.000 0.875 257 D CB 0.976 41.770 40.800 -0.009 0.000 1.192 257 D HN 0.160 nan 8.370 nan 0.000 0.450 258 P HA -0.098 nan 4.420 nan 0.000 0.217 258 P C 0.988 178.293 177.300 0.008 0.000 1.150 258 P CA 1.133 64.249 63.100 0.026 0.000 0.832 258 P CB 0.218 31.956 31.700 0.064 0.000 0.787 259 Q N -0.579 119.225 119.800 0.006 0.000 2.436 259 Q HA -0.001 4.339 4.340 0.000 0.000 0.209 259 Q C 0.735 176.722 176.000 -0.023 0.000 0.965 259 Q CA 0.301 56.101 55.803 -0.005 0.000 0.910 259 Q CB -0.243 28.495 28.738 0.001 0.000 0.980 259 Q HN 0.148 nan 8.270 nan 0.000 0.491 260 S N 0.544 116.226 115.700 -0.030 0.000 2.488 260 S HA 0.074 4.544 4.470 0.000 0.000 0.278 260 S C 1.078 175.646 174.600 -0.053 0.000 1.259 260 S CA -0.482 57.693 58.200 -0.041 0.000 1.061 260 S CB 0.689 63.861 63.200 -0.046 0.000 0.910 260 S HN 0.205 nan 8.310 nan 0.000 0.491 261 R N 3.059 123.530 120.500 -0.048 0.000 2.096 261 R HA -0.084 4.256 4.340 0.000 0.000 0.235 261 R C 1.010 177.277 176.300 -0.055 0.000 1.127 261 R CA 1.788 57.857 56.100 -0.053 0.000 0.968 261 R CB -0.417 29.855 30.300 -0.046 0.000 0.861 261 R HN 0.714 nan 8.270 nan 0.000 0.440 262 D N 0.568 120.937 120.400 -0.053 0.000 2.144 262 D HA -0.083 4.558 4.640 0.000 0.000 0.200 262 D C 1.806 178.058 176.300 -0.080 0.000 0.978 262 D CA 1.248 55.216 54.000 -0.054 0.000 0.833 262 D CB -0.244 40.528 40.800 -0.047 0.000 0.961 262 D HN 0.175 nan 8.370 nan 0.000 0.470 263 A N 1.478 124.237 122.820 -0.101 0.000 1.877 263 A HA -0.187 4.133 4.320 0.000 0.000 0.216 263 A C 2.185 179.656 177.584 -0.190 0.000 1.186 263 A CA 1.205 53.144 52.037 -0.163 0.000 0.620 263 A CB -0.472 18.435 19.000 -0.156 0.000 0.822 263 A HN 0.105 nan 8.150 nan 0.000 0.443 264 R N -1.019 119.407 120.500 -0.124 0.000 2.091 264 R HA -0.210 4.130 4.340 0.000 0.000 0.238 264 R C 2.455 178.734 176.300 -0.035 0.000 1.136 264 R CA 1.680 57.727 56.100 -0.089 0.000 0.959 264 R CB -0.339 29.919 30.300 -0.070 0.000 0.856 264 R HN 0.625 nan 8.270 nan 0.000 0.437 265 Q N 1.248 121.032 119.800 -0.026 0.000 2.050 265 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 265 Q C 1.919 177.952 176.000 0.056 0.000 0.980 265 Q CA 1.767 57.603 55.803 0.054 0.000 0.840 265 Q CB -0.047 28.705 28.738 0.024 0.000 0.898 265 Q HN 0.368 nan 8.270 nan 0.000 0.424 266 Q N -0.705 119.057 119.800 -0.062 0.000 2.167 266 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 266 Q C 2.121 177.992 176.000 -0.215 0.000 0.970 266 Q CA 1.101 56.833 55.803 -0.117 0.000 0.855 266 Q CB 0.018 28.655 28.738 -0.167 0.000 0.911 266 Q HN 0.354 nan 8.270 nan 0.000 0.438 267 R N -0.376 119.911 120.500 -0.355 0.000 2.073 267 R HA -0.109 4.231 4.340 0.000 0.000 0.229 267 R C 2.095 178.343 176.300 -0.087 0.000 1.120 267 R CA 1.129 56.880 56.100 -0.582 0.000 0.967 267 R CB -0.355 29.470 30.300 -0.792 0.000 0.862 267 R HN 0.193 nan 8.270 nan 0.000 0.436 268 F N 1.882 121.821 119.950 -0.018 0.000 2.095 268 F HA -0.163 4.364 4.527 0.000 0.000 0.298 268 F C 2.285 178.158 175.800 0.122 0.000 1.104 268 F CA 1.396 59.483 58.000 0.146 0.000 1.232 268 F CB -0.534 38.516 39.000 0.084 0.000 0.987 268 F HN -0.021 nan 8.300 nan 0.000 0.475 269 A N -0.799 121.987 122.820 -0.057 0.000 1.940 269 A HA -0.272 4.048 4.320 0.000 0.000 0.219 269 A C 2.071 179.585 177.584 -0.116 0.000 1.176 269 A CA 1.957 53.903 52.037 -0.152 0.000 0.631 269 A CB -1.455 17.520 19.000 -0.041 0.000 0.814 269 A HN 0.692 nan 8.150 nan 0.000 0.446 270 H N -1.375 117.587 119.070 -0.180 0.000 2.290 270 H HA -0.159 4.398 4.556 0.000 0.000 0.298 270 H C 1.723 176.915 175.328 -0.227 0.000 1.087 270 H CA 2.482 58.413 56.048 -0.196 0.000 1.291 270 H CB -0.389 29.257 29.762 -0.193 0.000 1.369 270 H HN 0.502 nan 8.280 nan 0.000 0.492 271 F N -0.550 119.401 119.950 0.001 0.000 2.134 271 F HA -0.224 4.303 4.527 0.000 0.000 0.299 271 F C 2.856 178.556 175.800 -0.166 0.000 1.097 271 F CA 1.308 59.242 58.000 -0.110 0.000 1.264 271 F CB -0.572 38.452 39.000 0.039 0.000 1.001 271 F HN 0.178 nan 8.300 nan 0.000 0.479 272 T N -0.306 114.225 114.554 -0.039 0.000 2.653 272 T HA -0.260 4.090 4.350 0.000 0.000 0.268 272 T C 1.686 176.321 174.700 -0.110 0.000 1.035 272 T CA 1.942 63.957 62.100 -0.141 0.000 1.154 272 T CB -0.305 68.330 68.868 -0.388 0.000 0.862 272 T HN 0.326 nan 8.240 nan 0.000 0.441 273 E N 0.080 120.175 120.200 -0.174 0.000 2.208 273 E HA 0.045 4.395 4.350 0.000 0.000 0.193 273 E C 2.259 178.714 176.600 -0.242 0.000 0.988 273 E CA 0.454 56.742 56.400 -0.186 0.000 0.828 273 E CB -0.094 29.486 29.700 -0.200 0.000 0.763 273 E HN 0.428 nan 8.360 nan 0.000 0.478 274 L N 0.479 121.477 121.223 -0.374 0.000 2.017 274 L HA -0.172 4.168 4.340 0.000 0.000 0.208 274 L C 2.574 179.338 176.870 -0.178 0.000 1.073 274 L CA 1.074 55.558 54.840 -0.592 0.000 0.745 274 L CB -0.497 41.029 42.059 -0.888 0.000 0.894 274 L HN 0.169 nan 8.230 nan 0.000 0.432 275 A N 0.001 122.812 122.820 -0.016 0.000 1.972 275 A HA -0.168 4.152 4.320 0.000 0.000 0.219 275 A C 2.187 179.845 177.584 0.124 0.000 1.169 275 A CA 1.359 53.488 52.037 0.154 0.000 0.635 275 A CB -0.594 18.558 19.000 0.254 0.000 0.810 275 A HN 0.386 nan 8.150 nan 0.000 0.446 276 I N -0.681 119.911 120.570 0.037 0.000 2.439 276 I HA -0.188 3.982 4.170 0.000 0.000 0.251 276 I C 2.028 178.161 176.117 0.027 0.000 1.139 276 I CA 1.044 62.348 61.300 0.006 0.000 1.438 276 I CB -0.205 37.776 38.000 -0.032 0.000 1.085 276 I HN 0.292 nan 8.210 nan 0.000 0.427 277 I N -0.185 120.420 120.570 0.059 0.000 2.546 277 I HA -0.208 3.962 4.170 0.000 0.000 0.255 277 I C 2.466 178.660 176.117 0.127 0.000 1.163 277 I CA 0.907 62.267 61.300 0.100 0.000 1.457 277 I CB -0.155 37.944 38.000 0.166 0.000 1.092 277 I HN 0.075 nan 8.210 nan 0.000 0.434 278 S N 0.102 115.907 115.700 0.176 0.000 2.395 278 S HA -0.121 4.349 4.470 0.000 0.000 0.225 278 S C 2.147 176.789 174.600 0.071 0.000 1.027 278 S CA 1.235 59.516 58.200 0.136 0.000 0.965 278 S CB -0.163 63.162 63.200 0.207 0.000 0.812 278 S HN 0.465 nan 8.310 nan 0.000 0.482 279 V N 1.095 121.045 119.914 0.061 0.000 2.427 279 V HA -0.193 3.927 4.120 0.000 0.000 0.248 279 V C 2.001 178.095 176.094 0.001 0.000 1.051 279 V CA 1.967 64.275 62.300 0.013 0.000 1.048 279 V CB -0.756 31.037 31.823 -0.051 0.000 0.666 279 V HN 0.390 nan 8.190 nan 0.000 0.456 280 Q N 0.183 119.987 119.800 0.007 0.000 2.045 280 Q HA -0.264 4.076 4.340 0.000 0.000 0.206 280 Q C 2.323 178.329 176.000 0.010 0.000 0.991 280 Q CA 2.935 58.741 55.803 0.005 0.000 0.851 280 Q CB -0.231 28.513 28.738 0.010 0.000 0.911 280 Q HN 0.815 nan 8.270 nan 0.000 0.418 281 E N -0.315 119.892 120.200 0.012 0.000 2.150 281 E HA -0.145 4.205 4.350 0.000 0.000 0.193 281 E C 1.909 178.523 176.600 0.024 0.000 0.985 281 E CA 0.808 57.214 56.400 0.009 0.000 0.814 281 E CB -0.002 29.687 29.700 -0.019 0.000 0.752 281 E HN 0.432 nan 8.360 nan 0.000 0.466 282 I N 0.461 121.036 120.570 0.008 0.000 2.353 282 I HA -0.190 3.980 4.170 0.000 0.000 0.248 282 I C 2.192 178.316 176.117 0.011 0.000 1.119 282 I CA 0.571 61.878 61.300 0.012 0.000 1.417 282 I CB 0.065 38.058 38.000 -0.011 0.000 1.078 282 I HN -0.028 nan 8.210 nan 0.000 0.421 283 V N 0.282 120.190 119.914 -0.009 0.000 2.548 283 V HA -0.233 3.888 4.120 0.000 0.000 0.249 283 V C 1.973 178.050 176.094 -0.029 0.000 1.055 283 V CA 1.663 63.945 62.300 -0.030 0.000 1.065 283 V CB -0.514 31.306 31.823 -0.005 0.000 0.681 283 V HN 0.385 nan 8.190 nan 0.000 0.462 284 D N -0.694 119.709 120.400 0.005 0.000 2.224 284 D HA -0.120 4.520 4.640 0.000 0.000 0.205 284 D C 1.861 178.164 176.300 0.005 0.000 0.965 284 D CA 0.977 54.982 54.000 0.008 0.000 0.852 284 D CB 0.057 40.871 40.800 0.023 0.000 0.947 284 D HN 0.487 nan 8.370 nan 0.000 0.494 285 F N 1.598 121.478 119.950 -0.117 0.000 2.163 285 F HA -0.010 4.517 4.527 0.000 0.000 0.297 285 F C 2.154 177.829 175.800 -0.209 0.000 1.094 285 F CA 1.286 59.204 58.000 -0.137 0.000 1.290 285 F CB -0.124 38.795 39.000 -0.135 0.000 1.017 285 F HN -0.101 nan 8.300 nan 0.000 0.483 286 A N 1.007 123.598 122.820 -0.381 0.000 1.902 286 A HA -0.206 4.114 4.320 0.000 0.000 0.217 286 A C 2.208 179.418 177.584 -0.622 0.000 1.181 286 A CA 1.751 53.322 52.037 -0.777 0.000 0.623 286 A CB -0.754 17.568 19.000 -1.130 0.000 0.818 286 A HN 0.427 nan 8.150 nan 0.000 0.443 287 K N -0.541 119.689 120.400 -0.282 0.000 2.286 287 K HA -0.197 4.123 4.320 0.000 0.000 0.203 287 K C 1.597 178.160 176.600 -0.062 0.000 1.045 287 K CA 1.534 57.809 56.287 -0.020 0.000 0.935 287 K CB -0.143 32.365 32.500 0.015 0.000 0.737 287 K HN 0.632 nan 8.250 nan 0.000 0.460 288 Q N 0.379 120.044 119.800 -0.225 0.000 2.282 288 Q HA 0.079 4.419 4.340 0.000 0.000 0.206 288 Q C -0.513 175.344 176.000 -0.238 0.000 0.878 288 Q CA -0.196 55.483 55.803 -0.208 0.000 0.944 288 Q CB 0.970 29.571 28.738 -0.228 0.000 1.100 288 Q HN -0.032 nan 8.270 nan 0.000 0.509 289 V N 3.068 122.815 119.914 -0.278 0.000 2.432 289 V HA 0.198 4.318 4.120 0.000 0.000 0.271 289 V C -2.208 173.963 176.094 0.129 0.000 1.046 289 V CA -1.900 60.316 62.300 -0.140 0.000 0.945 289 V CB 0.729 32.398 31.823 -0.257 0.000 0.992 289 V HN 0.067 nan 8.190 nan 0.000 0.471 290 P HA 0.246 nan 4.420 nan 0.000 0.263 290 P C 1.014 178.461 177.300 0.246 0.000 1.195 290 P CA 1.362 64.567 63.100 0.175 0.000 0.762 290 P CB 0.653 32.441 31.700 0.146 0.000 0.799 291 G N 2.733 111.649 108.800 0.193 0.000 2.308 291 G HA2 -0.374 3.586 3.960 0.000 0.000 0.221 291 G HA3 -0.374 3.586 3.960 0.000 0.000 0.221 291 G C 0.923 175.982 174.900 0.266 0.000 1.032 291 G CA 0.177 45.378 45.100 0.168 0.000 0.623 291 G HN 0.481 nan 8.290 nan 0.000 0.506 292 F N 1.663 121.783 119.950 0.283 0.000 2.095 292 F HA 0.152 4.679 4.527 0.000 0.000 0.298 292 F C 2.491 178.362 175.800 0.117 0.000 1.104 292 F CA 2.373 60.525 58.000 0.254 0.000 1.232 292 F CB -0.234 38.826 39.000 0.101 0.000 0.987 292 F HN 0.203 nan 8.300 nan 0.000 0.475 293 L N -0.340 120.990 121.223 0.178 0.000 2.376 293 L HA -0.157 4.183 4.340 0.000 0.000 0.219 293 L C 1.995 178.853 176.870 -0.020 0.000 1.133 293 L CA 0.568 55.437 54.840 0.048 0.000 0.816 293 L CB -0.503 41.616 42.059 0.100 0.000 0.933 293 L HN 0.182 nan 8.230 nan 0.000 0.449 294 Q N -0.387 119.414 119.800 0.002 0.000 2.311 294 Q HA 0.099 4.439 4.340 0.000 0.000 0.203 294 Q C 0.547 176.518 176.000 -0.049 0.000 0.954 294 Q CA 0.557 56.352 55.803 -0.013 0.000 0.885 294 Q CB 0.044 28.787 28.738 0.008 0.000 0.963 294 Q HN 0.392 nan 8.270 nan 0.000 0.471 295 L N 0.123 121.288 121.223 -0.095 0.000 2.452 295 L HA 0.222 4.562 4.340 0.000 0.000 0.267 295 L C 0.853 177.642 176.870 -0.136 0.000 1.188 295 L CA -0.542 54.227 54.840 -0.119 0.000 0.821 295 L CB 0.275 42.234 42.059 -0.167 0.000 1.102 295 L HN 0.176 nan 8.230 nan 0.000 0.470 296 G N 1.134 109.879 108.800 -0.092 0.000 2.224 296 G HA2 -0.086 3.874 3.960 0.000 0.000 0.239 296 G HA3 -0.086 3.874 3.960 0.000 0.000 0.239 296 G C 0.886 175.724 174.900 -0.103 0.000 1.240 296 G CA -0.143 44.912 45.100 -0.075 0.000 0.896 296 G HN 0.795 nan 8.290 nan 0.000 0.496 297 R N 1.367 121.819 120.500 -0.080 0.000 2.103 297 R HA -0.150 4.190 4.340 0.000 0.000 0.242 297 R C 2.289 178.554 176.300 -0.059 0.000 1.142 297 R CA 2.073 58.129 56.100 -0.074 0.000 0.960 297 R CB -0.071 30.204 30.300 -0.042 0.000 0.858 297 R HN 0.810 nan 8.270 nan 0.000 0.439 298 E N -0.381 119.795 120.200 -0.039 0.000 2.150 298 E HA -0.156 4.194 4.350 0.000 0.000 0.193 298 E C 1.377 177.965 176.600 -0.020 0.000 0.985 298 E CA 1.203 57.590 56.400 -0.020 0.000 0.814 298 E CB 0.107 29.801 29.700 -0.010 0.000 0.752 298 E HN 0.276 nan 8.360 nan 0.000 0.466 299 D N 0.215 120.591 120.400 -0.040 0.000 2.103 299 D HA -0.122 4.518 4.640 0.000 0.000 0.199 299 D C 1.803 178.068 176.300 -0.057 0.000 0.978 299 D CA 0.771 54.752 54.000 -0.031 0.000 0.829 299 D CB -0.106 40.677 40.800 -0.028 0.000 0.981 299 D HN 0.130 nan 8.370 nan 0.000 0.464 300 Q N 0.094 119.774 119.800 -0.199 0.000 2.065 300 Q HA -0.219 4.121 4.340 0.000 0.000 0.213 300 Q C 2.374 178.417 176.000 0.072 0.000 1.012 300 Q CA 1.472 57.099 55.803 -0.293 0.000 0.876 300 Q CB -0.312 28.188 28.738 -0.396 0.000 0.954 300 Q HN 0.374 nan 8.270 nan 0.000 0.413 301 I N 0.243 120.834 120.570 0.035 0.000 2.179 301 I HA -0.283 3.888 4.170 0.000 0.000 0.242 301 I C 2.432 178.588 176.117 0.065 0.000 1.088 301 I CA 1.056 62.391 61.300 0.058 0.000 1.357 301 I CB -0.442 37.573 38.000 0.026 0.000 1.051 301 I HN 0.198 nan 8.210 nan 0.000 0.409 302 A N 0.750 123.602 122.820 0.053 0.000 1.933 302 A HA -0.115 4.205 4.320 0.000 0.000 0.218 302 A C 2.318 179.953 177.584 0.085 0.000 1.175 302 A CA 1.310 53.383 52.037 0.060 0.000 0.628 302 A CB -0.738 18.292 19.000 0.049 0.000 0.814 302 A HN 0.380 nan 8.150 nan 0.000 0.444 303 L N -0.921 120.371 121.223 0.114 0.000 2.056 303 L HA -0.118 4.222 4.340 0.000 0.000 0.207 303 L C 2.506 179.452 176.870 0.126 0.000 1.078 303 L CA 0.915 55.841 54.840 0.144 0.000 0.749 303 L CB -0.472 41.726 42.059 0.233 0.000 0.901 303 L HN 0.360 nan 8.230 nan 0.000 0.433 304 L N -0.418 120.898 121.223 0.154 0.000 2.141 304 L HA -0.198 4.142 4.340 0.000 0.000 0.209 304 L C 2.587 179.495 176.870 0.064 0.000 1.094 304 L CA 1.034 55.929 54.840 0.092 0.000 0.763 304 L CB -0.301 41.825 42.059 0.113 0.000 0.908 304 L HN 0.171 nan 8.230 nan 0.000 0.437 305 K N 0.103 120.543 120.400 0.066 0.000 2.009 305 K HA -0.176 4.144 4.320 0.000 0.000 0.210 305 K C 2.174 178.847 176.600 0.121 0.000 1.049 305 K CA 1.618 57.942 56.287 0.062 0.000 0.929 305 K CB -0.274 32.260 32.500 0.058 0.000 0.714 305 K HN 0.269 nan 8.250 nan 0.000 0.440 306 A N 0.283 123.167 122.820 0.105 0.000 1.883 306 A HA -0.185 4.135 4.320 0.000 0.000 0.217 306 A C 2.089 179.735 177.584 0.104 0.000 1.186 306 A CA 2.435 54.536 52.037 0.106 0.000 0.624 306 A CB -0.773 18.274 19.000 0.078 0.000 0.822 306 A HN 0.477 nan 8.150 nan 0.000 0.444 307 S N -1.948 113.799 115.700 0.078 0.000 2.524 307 S HA -0.019 4.451 4.470 0.000 0.000 0.216 307 S C 1.656 176.291 174.600 0.059 0.000 0.987 307 S CA 1.101 59.329 58.200 0.046 0.000 0.909 307 S CB -0.684 62.520 63.200 0.007 0.000 0.781 307 S HN 0.449 nan 8.310 nan 0.000 0.521 308 T N 3.265 117.885 114.554 0.110 0.000 2.570 308 T HA -0.137 4.213 4.350 0.000 0.000 0.266 308 T C 1.567 176.366 174.700 0.165 0.000 1.071 308 T CA 1.920 64.108 62.100 0.146 0.000 1.172 308 T CB -0.600 68.382 68.868 0.190 0.000 0.864 308 T HN 0.389 nan 8.240 nan 0.000 0.421 309 I N 1.250 121.946 120.570 0.211 0.000 2.286 309 I HA -0.126 4.044 4.170 0.000 0.000 0.248 309 I C 2.289 178.351 176.117 -0.093 0.000 1.115 309 I CA 1.483 62.763 61.300 -0.034 0.000 1.392 309 I CB -0.393 37.424 38.000 -0.304 0.000 1.065 309 I HN 0.322 nan 8.210 nan 0.000 0.418 310 E N 0.121 120.291 120.200 -0.050 0.000 2.077 310 E HA -0.216 4.135 4.350 0.000 0.000 0.193 310 E C 2.313 178.882 176.600 -0.052 0.000 0.989 310 E CA 1.720 58.072 56.400 -0.080 0.000 0.800 310 E CB -0.218 29.451 29.700 -0.051 0.000 0.746 310 E HN 0.523 nan 8.360 nan 0.000 0.452 311 I N 0.575 121.130 120.570 -0.025 0.000 2.252 311 I HA -0.269 3.901 4.170 0.000 0.000 0.245 311 I C 2.478 178.576 176.117 -0.030 0.000 1.102 311 I CA 0.971 62.253 61.300 -0.030 0.000 1.385 311 I CB -0.153 37.816 38.000 -0.052 0.000 1.064 311 I HN 0.135 nan 8.210 nan 0.000 0.414 312 M N 0.093 119.684 119.600 -0.015 0.000 2.108 312 M HA -0.248 4.232 4.480 0.000 0.000 0.261 312 M C 2.343 178.629 176.300 -0.024 0.000 1.066 312 M CA 1.983 57.280 55.300 -0.004 0.000 1.107 312 M CB -0.368 32.250 32.600 0.030 0.000 1.356 312 M HN 0.220 nan 8.290 nan 0.000 0.406 313 L N -0.525 120.658 121.223 -0.067 0.000 2.017 313 L HA -0.245 4.095 4.340 0.000 0.000 0.208 313 L C 2.376 179.304 176.870 0.097 0.000 1.073 313 L CA 0.716 55.507 54.840 -0.082 0.000 0.745 313 L CB -0.606 41.289 42.059 -0.273 0.000 0.894 313 L HN 0.262 nan 8.230 nan 0.000 0.432 314 L N -0.241 121.055 121.223 0.123 0.000 1.990 314 L HA -0.255 4.085 4.340 0.000 0.000 0.213 314 L C 2.714 179.667 176.870 0.139 0.000 1.072 314 L CA 1.825 56.815 54.840 0.250 0.000 0.755 314 L CB -1.081 41.092 42.059 0.189 0.000 0.889 314 L HN 0.280 nan 8.230 nan 0.000 0.432 315 E N -1.035 119.161 120.200 -0.006 0.000 2.106 315 E HA -0.144 4.206 4.350 0.000 0.000 0.192 315 E C 2.109 178.658 176.600 -0.085 0.000 0.984 315 E CA 1.455 57.781 56.400 -0.124 0.000 0.806 315 E CB -0.473 29.138 29.700 -0.149 0.000 0.750 315 E HN 0.463 nan 8.360 nan 0.000 0.458 316 T N 1.326 115.870 114.554 -0.016 0.000 2.699 316 T HA -0.194 4.157 4.350 0.000 0.000 0.268 316 T C 1.877 176.581 174.700 0.007 0.000 1.036 316 T CA 1.752 63.856 62.100 0.007 0.000 1.147 316 T CB -0.221 68.639 68.868 -0.013 0.000 0.862 316 T HN 0.304 nan 8.240 nan 0.000 0.446 317 A N 1.261 124.100 122.820 0.032 0.000 1.898 317 A HA -0.056 4.264 4.320 0.000 0.000 0.216 317 A C 2.278 179.891 177.584 0.049 0.000 1.181 317 A CA 1.724 53.767 52.037 0.010 0.000 0.620 317 A CB -0.590 18.407 19.000 -0.005 0.000 0.819 317 A HN 0.408 nan 8.150 nan 0.000 0.442 318 R N -0.697 119.785 120.500 -0.030 0.000 2.117 318 R HA -0.099 4.241 4.340 0.000 0.000 0.243 318 R C 1.891 178.149 176.300 -0.069 0.000 1.143 318 R CA 1.773 57.768 56.100 -0.175 0.000 0.968 318 R CB -0.129 29.811 30.300 -0.600 0.000 0.863 318 R HN 0.449 nan 8.270 nan 0.000 0.444 319 R N -1.344 119.130 120.500 -0.042 0.000 2.334 319 R HA 0.033 4.374 4.340 0.000 0.000 0.216 319 R C -0.481 175.841 176.300 0.036 0.000 0.905 319 R CA -0.323 55.765 56.100 -0.019 0.000 1.064 319 R CB 0.290 30.564 30.300 -0.044 0.000 1.046 319 R HN 0.118 nan 8.270 nan 0.000 0.508 320 Y N 1.728 121.979 120.300 -0.082 0.000 2.620 320 Y HA -0.011 4.540 4.550 0.000 0.000 0.330 320 Y C 0.038 175.858 175.900 -0.134 0.000 1.186 320 Y CA -0.356 57.653 58.100 -0.151 0.000 1.467 320 Y CB 0.284 38.577 38.460 -0.279 0.000 1.262 320 Y HN -0.096 nan 8.280 nan 0.000 0.550 321 N N 5.390 123.685 118.700 -0.675 0.000 2.462 321 N HA 0.054 4.795 4.740 0.000 0.000 0.242 321 N C 0.538 175.612 175.510 -0.726 0.000 1.010 321 N CA 0.003 52.774 53.050 -0.464 0.000 0.939 321 N CB 0.058 38.375 38.487 -0.284 0.000 1.127 321 N HN 0.802 nan 8.380 nan 0.000 0.509 322 H N 1.891 120.774 119.070 -0.312 0.000 2.462 322 H HA -0.040 4.516 4.556 0.000 0.000 0.292 322 H C 0.404 175.688 175.328 -0.072 0.000 1.049 322 H CA 1.051 57.030 56.048 -0.115 0.000 1.334 322 H CB 0.732 30.537 29.762 0.072 0.000 1.404 322 H HN 0.573 nan 8.280 nan 0.000 0.544 323 E N -0.206 120.004 120.200 0.016 0.000 2.072 323 E HA -0.069 4.281 4.350 0.000 0.000 0.190 323 E C 2.079 178.660 176.600 -0.031 0.000 0.982 323 E CA 0.993 57.396 56.400 0.005 0.000 0.803 323 E CB -0.080 29.618 29.700 -0.004 0.000 0.755 323 E HN 0.109 nan 8.360 nan 0.000 0.453 324 T N -0.688 113.811 114.554 -0.092 0.000 3.044 324 T HA 0.010 4.360 4.350 0.000 0.000 0.250 324 T C -0.342 174.312 174.700 -0.076 0.000 1.081 324 T CA 0.104 62.154 62.100 -0.084 0.000 1.040 324 T CB -0.016 68.792 68.868 -0.101 0.000 0.962 324 T HN 0.190 nan 8.240 nan 0.000 0.506 325 E N 0.007 120.119 120.200 -0.146 0.000 2.476 325 E HA -0.169 4.181 4.350 0.000 0.000 0.251 325 E C -0.721 175.965 176.600 0.144 0.000 1.130 325 E CA 0.015 56.402 56.400 -0.023 0.000 0.736 325 E CB -2.215 27.567 29.700 0.137 0.000 1.298 325 E HN 0.424 nan 8.360 nan 0.000 0.400 326 C N 0.562 119.813 119.300 -0.081 0.000 2.455 326 C HA 0.609 5.070 4.460 0.000 0.000 0.320 326 C C 0.658 175.692 174.990 0.073 0.000 1.226 326 C CA -1.152 57.958 59.018 0.153 0.000 1.569 326 C CB 0.329 28.087 27.740 0.032 0.000 2.200 326 C HN 0.498 nan 8.230 nan 0.000 0.491 327 I N 1.862 122.625 120.570 0.322 0.000 2.533 327 I HA 0.402 4.572 4.170 0.000 0.000 0.284 327 I C 0.170 176.443 176.117 0.260 0.000 1.109 327 I CA 1.104 62.554 61.300 0.251 0.000 1.412 327 I CB 0.568 38.685 38.000 0.196 0.000 1.396 327 I HN 0.623 nan 8.210 nan 0.000 0.543 328 T N 7.133 121.787 114.554 0.165 0.000 2.829 328 T HA 0.313 4.664 4.350 0.000 0.000 0.282 328 T C 0.113 174.965 174.700 0.253 0.000 0.990 328 T CA -0.061 62.132 62.100 0.154 0.000 1.028 328 T CB 1.430 70.325 68.868 0.045 0.000 0.951 328 T HN 0.672 nan 8.240 nan 0.000 0.460 329 F N 1.736 121.804 119.950 0.197 0.000 2.399 329 F HA 0.429 4.957 4.527 0.000 0.000 0.282 329 F C 1.029 176.897 175.800 0.113 0.000 1.027 329 F CA 0.354 58.464 58.000 0.183 0.000 1.333 329 F CB 0.152 39.319 39.000 0.278 0.000 1.132 329 F HN 0.445 nan 8.300 nan 0.000 0.590 330 L N -0.592 120.848 121.223 0.362 0.000 3.194 330 L HA 0.326 4.667 4.340 0.000 0.000 0.183 330 L C 1.023 177.987 176.870 0.156 0.000 1.359 330 L CA 0.567 55.549 54.840 0.236 0.000 1.759 330 L CB -0.012 42.320 42.059 0.455 0.000 1.854 330 L HN -0.141 nan 8.230 nan 0.000 0.906 331 K N -1.871 118.638 120.400 0.182 0.000 3.019 331 K HA 0.151 4.471 4.320 0.000 0.000 0.192 331 K C 0.556 177.150 176.600 -0.010 0.000 1.680 331 K CA 0.577 56.901 56.287 0.062 0.000 1.375 331 K CB 0.353 32.884 32.500 0.052 0.000 1.968 331 K HN 0.144 nan 8.250 nan 0.000 0.624 332 D N -0.279 120.094 120.400 -0.044 0.000 2.349 332 D HA 0.137 4.777 4.640 0.000 0.000 0.214 332 D C -0.654 175.355 176.300 -0.485 0.000 1.063 332 D CA 0.219 54.057 54.000 -0.270 0.000 0.847 332 D CB 0.281 40.867 40.800 -0.357 0.000 0.933 332 D HN 0.019 nan 8.370 nan 0.000 0.513 333 F N 1.646 121.538 119.950 -0.097 0.000 2.359 333 F HA 0.289 4.816 4.527 0.000 0.000 0.355 333 F C 0.537 176.090 175.800 -0.412 0.000 1.132 333 F CA -0.702 57.189 58.000 -0.182 0.000 1.246 333 F CB 0.545 39.630 39.000 0.142 0.000 1.569 333 F HN -0.266 nan 8.300 nan 0.000 0.561 334 T N -1.169 112.984 114.554 -0.668 0.000 2.876 334 T HA 0.669 5.019 4.350 0.000 0.000 0.289 334 T C -1.130 173.034 174.700 -0.894 0.000 1.014 334 T CA -0.716 61.053 62.100 -0.551 0.000 0.986 334 T CB 1.372 70.093 68.868 -0.245 0.000 1.021 334 T HN 0.198 nan 8.240 nan 0.000 0.458 335 Y N 1.283 121.648 120.300 0.109 0.000 2.373 335 Y HA 0.554 5.104 4.550 0.000 0.000 0.336 335 Y C 0.801 176.911 175.900 0.351 0.000 0.979 335 Y CA -1.053 57.096 58.100 0.082 0.000 1.080 335 Y CB 2.121 40.542 38.460 -0.065 0.000 1.190 335 Y HN 0.992 nan 8.280 nan 0.000 0.446 336 S N 1.516 117.422 115.700 0.344 0.000 2.669 336 S HA 0.332 4.802 4.470 0.000 0.000 0.270 336 S C 0.965 175.761 174.600 0.326 0.000 1.225 336 S CA -0.813 57.577 58.200 0.316 0.000 0.991 336 S CB 1.431 64.705 63.200 0.123 0.000 0.987 336 S HN 0.784 nan 8.310 nan 0.000 0.552 337 K N 0.404 120.695 120.400 -0.183 0.000 2.089 337 K HA -0.176 4.144 4.320 0.000 0.000 0.210 337 K C 1.435 178.115 176.600 0.134 0.000 1.048 337 K CA 2.052 58.173 56.287 -0.277 0.000 0.926 337 K CB -0.331 31.861 32.500 -0.514 0.000 0.714 337 K HN 0.586 nan 8.250 nan 0.000 0.448 338 D N 0.736 121.203 120.400 0.111 0.000 2.178 338 D HA -0.121 4.520 4.640 0.000 0.000 0.202 338 D C 1.502 177.991 176.300 0.315 0.000 0.974 338 D CA 0.937 55.044 54.000 0.178 0.000 0.841 338 D CB -0.114 40.751 40.800 0.107 0.000 0.953 338 D HN 0.159 nan 8.370 nan 0.000 0.478 339 D N 0.056 120.649 120.400 0.321 0.000 2.092 339 D HA -0.150 4.490 4.640 0.000 0.000 0.193 339 D C 2.079 178.698 176.300 0.532 0.000 0.994 339 D CA 0.712 54.964 54.000 0.419 0.000 0.828 339 D CB -0.510 40.439 40.800 0.248 0.000 0.963 339 D HN 0.266 nan 8.370 nan 0.000 0.450 340 F N 0.524 120.768 119.950 0.490 0.000 2.126 340 F HA -0.175 4.352 4.527 0.000 0.000 0.299 340 F C 2.558 178.565 175.800 0.346 0.000 1.096 340 F CA 1.160 59.374 58.000 0.356 0.000 1.255 340 F CB -0.439 38.688 39.000 0.211 0.000 0.997 340 F HN 0.178 nan 8.300 nan 0.000 0.479 341 H N 0.790 120.093 119.070 0.388 0.000 2.353 341 H HA -0.088 4.468 4.556 0.000 0.000 0.300 341 H C 2.233 177.693 175.328 0.221 0.000 1.090 341 H CA 1.477 57.674 56.048 0.248 0.000 1.327 341 H CB 0.009 29.872 29.762 0.169 0.000 1.383 341 H HN 0.181 nan 8.280 nan 0.000 0.508 342 R N -0.027 120.663 120.500 0.316 0.000 2.241 342 R HA -0.027 4.313 4.340 0.000 0.000 0.224 342 R C 1.840 178.220 176.300 0.134 0.000 1.101 342 R CA 0.635 56.854 56.100 0.198 0.000 0.995 342 R CB 0.092 30.542 30.300 0.250 0.000 0.870 342 R HN 0.219 nan 8.270 nan 0.000 0.463 343 A N -0.122 122.854 122.820 0.261 0.000 2.307 343 A HA 0.288 4.608 4.320 0.000 0.000 0.218 343 A C 1.147 178.831 177.584 0.166 0.000 1.228 343 A CA 0.544 52.743 52.037 0.270 0.000 0.857 343 A CB 0.247 19.625 19.000 0.630 0.000 0.897 343 A HN 0.367 nan 8.150 nan 0.000 0.495 344 G N -0.830 107.998 108.800 0.046 0.000 2.130 344 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 344 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 344 G C -0.093 174.789 174.900 -0.029 0.000 0.999 344 G CA 0.141 45.205 45.100 -0.061 0.000 0.686 344 G HN 0.385 nan 8.290 nan 0.000 0.515 345 L N -0.467 120.803 121.223 0.077 0.000 2.343 345 L HA 0.647 4.987 4.340 0.000 0.000 0.275 345 L C 0.586 177.546 176.870 0.151 0.000 1.056 345 L CA -0.951 53.974 54.840 0.143 0.000 0.804 345 L CB 1.353 43.606 42.059 0.323 0.000 1.203 345 L HN 0.061 nan 8.230 nan 0.000 0.440 346 Q N -0.089 119.810 119.800 0.165 0.000 2.230 346 Q HA 0.132 4.472 4.340 0.000 0.000 0.248 346 Q C 0.937 177.079 176.000 0.237 0.000 0.915 346 Q CA -0.268 55.647 55.803 0.187 0.000 0.900 346 Q CB 1.925 30.733 28.738 0.116 0.000 1.229 346 Q HN 0.524 nan 8.270 nan 0.000 0.439 347 V N 0.037 120.077 119.914 0.210 0.000 2.568 347 V HA -0.283 3.838 4.120 0.000 0.000 0.253 347 V C 1.525 177.672 176.094 0.088 0.000 1.072 347 V CA 2.297 64.669 62.300 0.120 0.000 1.084 347 V CB -0.428 31.428 31.823 0.055 0.000 0.676 347 V HN 0.932 nan 8.190 nan 0.000 0.469 348 E N -0.471 119.792 120.200 0.106 0.000 2.267 348 E HA -0.213 4.137 4.350 0.000 0.000 0.197 348 E C 1.739 178.419 176.600 0.133 0.000 0.998 348 E CA 1.784 58.240 56.400 0.094 0.000 0.830 348 E CB -0.143 29.609 29.700 0.087 0.000 0.751 348 E HN 0.833 nan 8.360 nan 0.000 0.491 349 F N -0.541 119.410 119.950 0.002 0.000 2.514 349 F HA 0.206 4.733 4.527 0.000 0.000 0.281 349 F C 1.579 177.364 175.800 -0.025 0.000 1.060 349 F CA 0.217 58.205 58.000 -0.021 0.000 1.397 349 F CB 0.011 38.996 39.000 -0.025 0.000 1.129 349 F HN -0.094 nan 8.300 nan 0.000 0.620 350 I N 0.828 121.333 120.570 -0.110 0.000 2.315 350 I HA -0.252 3.918 4.170 0.000 0.000 0.248 350 I C 1.980 178.044 176.117 -0.090 0.000 1.117 350 I CA 0.945 62.128 61.300 -0.195 0.000 1.404 350 I CB -0.671 37.321 38.000 -0.014 0.000 1.071 350 I HN 0.156 nan 8.210 nan 0.000 0.419 351 N N 1.003 119.666 118.700 -0.062 0.000 2.039 351 N HA -0.116 4.624 4.740 0.000 0.000 0.193 351 N C -0.632 174.866 175.510 -0.021 0.000 1.044 351 N CA 1.605 54.637 53.050 -0.030 0.000 0.847 351 N CB -1.765 36.708 38.487 -0.023 0.000 1.030 351 N HN 0.203 nan 8.380 nan 0.000 0.422 352 P HA -0.050 nan 4.420 nan 0.000 0.218 352 P C 1.298 178.528 177.300 -0.117 0.000 1.148 352 P CA 0.713 63.770 63.100 -0.072 0.000 0.822 352 P CB 0.078 31.731 31.700 -0.078 0.000 0.784 353 I N -2.036 118.377 120.570 -0.263 0.000 2.315 353 I HA -0.159 4.011 4.170 0.000 0.000 0.248 353 I C 2.031 177.995 176.117 -0.255 0.000 1.117 353 I CA 1.205 62.300 61.300 -0.341 0.000 1.404 353 I CB -1.329 36.272 38.000 -0.664 0.000 1.071 353 I HN -0.147 nan 8.210 nan 0.000 0.419 354 F N 0.377 120.171 119.950 -0.260 0.000 2.293 354 F HA -0.109 4.418 4.527 0.000 0.000 0.297 354 F C 2.509 178.149 175.800 -0.267 0.000 1.089 354 F CA 1.059 58.906 58.000 -0.255 0.000 1.377 354 F CB -0.330 38.583 39.000 -0.144 0.000 1.051 354 F HN 0.050 nan 8.300 nan 0.000 0.511 355 E N 0.170 120.375 120.200 0.009 0.000 2.072 355 E HA -0.232 4.118 4.350 0.000 0.000 0.191 355 E C 2.048 178.617 176.600 -0.051 0.000 0.985 355 E CA 1.220 57.609 56.400 -0.020 0.000 0.801 355 E CB -0.655 29.053 29.700 0.013 0.000 0.750 355 E HN 0.339 nan 8.360 nan 0.000 0.452 356 F N 0.693 120.537 119.950 -0.175 0.000 2.102 356 F HA -0.192 4.336 4.527 0.000 0.000 0.298 356 F C 2.262 177.935 175.800 -0.212 0.000 1.105 356 F CA 1.864 59.762 58.000 -0.170 0.000 1.239 356 F CB -0.615 38.281 39.000 -0.173 0.000 0.991 356 F HN -0.023 nan 8.300 nan 0.000 0.474 357 S N 0.547 116.065 115.700 -0.303 0.000 2.359 357 S HA -0.291 4.180 4.470 0.000 0.000 0.223 357 S C 2.097 176.367 174.600 -0.548 0.000 1.039 357 S CA 1.657 59.536 58.200 -0.535 0.000 1.042 357 S CB -0.607 62.074 63.200 -0.865 0.000 0.915 357 S HN 0.391 nan 8.310 nan 0.000 0.439 358 R N 0.944 121.096 120.500 -0.580 0.000 2.105 358 R HA -0.086 4.254 4.340 0.000 0.000 0.239 358 R C 2.230 178.528 176.300 -0.003 0.000 1.135 358 R CA 1.356 57.352 56.100 -0.174 0.000 0.967 358 R CB -0.387 29.849 30.300 -0.107 0.000 0.861 358 R HN 0.430 nan 8.270 nan 0.000 0.442 359 A N -0.329 122.405 122.820 -0.144 0.000 2.167 359 A HA -0.007 4.313 4.320 0.000 0.000 0.214 359 A C 1.862 179.331 177.584 -0.190 0.000 1.151 359 A CA 0.520 52.475 52.037 -0.138 0.000 0.735 359 A CB -0.037 18.878 19.000 -0.142 0.000 0.802 359 A HN 0.210 nan 8.150 nan 0.000 0.467 360 M N -0.910 118.535 119.600 -0.258 0.000 2.419 360 M HA 0.008 4.488 4.480 0.000 0.000 0.264 360 M C 2.123 178.374 176.300 -0.083 0.000 1.082 360 M CA 0.802 55.950 55.300 -0.253 0.000 1.119 360 M CB -0.694 31.701 32.600 -0.340 0.000 1.398 360 M HN 0.544 nan 8.290 nan 0.000 0.453 361 R N 0.386 120.884 120.500 -0.004 0.000 2.115 361 R HA -0.080 4.260 4.340 0.000 0.000 0.230 361 R C 2.005 178.261 176.300 -0.073 0.000 1.111 361 R CA 0.912 56.996 56.100 -0.027 0.000 0.976 361 R CB -0.092 30.081 30.300 -0.211 0.000 0.870 361 R HN 0.219 nan 8.270 nan 0.000 0.445 362 R N 0.604 121.058 120.500 -0.077 0.000 2.237 362 R HA -0.041 4.299 4.340 0.000 0.000 0.219 362 R C 2.024 178.288 176.300 -0.061 0.000 1.080 362 R CA 0.542 56.602 56.100 -0.068 0.000 0.995 362 R CB -0.110 30.154 30.300 -0.059 0.000 0.875 362 R HN 0.325 nan 8.270 nan 0.000 0.462 363 L N -0.580 120.598 121.223 -0.074 0.000 2.307 363 L HA 0.092 4.432 4.340 0.000 0.000 0.211 363 L C 0.613 177.447 176.870 -0.060 0.000 1.099 363 L CA 0.793 55.587 54.840 -0.077 0.000 0.816 363 L CB -0.074 41.912 42.059 -0.121 0.000 0.952 363 L HN 0.386 nan 8.230 nan 0.000 0.455 364 G N 1.525 110.298 108.800 -0.044 0.000 2.338 364 G HA2 -0.281 3.679 3.960 0.000 0.000 0.296 364 G HA3 -0.281 3.679 3.960 0.000 0.000 0.296 364 G C 0.142 175.041 174.900 -0.001 0.000 1.040 364 G CA 0.039 45.133 45.100 -0.011 0.000 1.004 364 G HN 0.259 nan 8.290 nan 0.000 0.509 365 L N 0.549 121.745 121.223 -0.044 0.000 2.426 365 L HA 0.334 4.674 4.340 0.000 0.000 0.271 365 L C 0.904 177.820 176.870 0.077 0.000 1.169 365 L CA -0.138 54.645 54.840 -0.094 0.000 0.836 365 L CB 0.508 42.256 42.059 -0.518 0.000 1.112 365 L HN 0.588 nan 8.230 nan 0.000 0.465 366 D N 0.614 121.080 120.400 0.110 0.000 2.440 366 D HA 0.114 4.755 4.640 0.000 0.000 0.258 366 D C 0.403 176.820 176.300 0.196 0.000 1.092 366 D CA -0.622 53.479 54.000 0.168 0.000 1.016 366 D CB 0.692 41.588 40.800 0.161 0.000 1.141 366 D HN 0.320 nan 8.370 nan 0.000 0.552 367 D N 0.210 120.701 120.400 0.152 0.000 2.127 367 D HA -0.238 4.402 4.640 0.000 0.000 0.190 367 D C 1.988 178.330 176.300 0.071 0.000 1.000 367 D CA 2.791 56.858 54.000 0.111 0.000 0.839 367 D CB -0.858 39.974 40.800 0.053 0.000 0.955 367 D HN 0.584 nan 8.370 nan 0.000 0.446 368 A N 0.817 123.630 122.820 -0.011 0.000 1.917 368 A HA -0.281 4.039 4.320 0.000 0.000 0.219 368 A C 2.138 179.619 177.584 -0.172 0.000 1.182 368 A CA 2.139 54.085 52.037 -0.151 0.000 0.633 368 A CB -0.698 18.070 19.000 -0.385 0.000 0.819 368 A HN 0.296 nan 8.150 nan 0.000 0.448 369 E N -1.641 118.480 120.200 -0.131 0.000 2.047 369 E HA -0.178 4.172 4.350 0.000 0.000 0.191 369 E C 1.861 178.422 176.600 -0.064 0.000 0.987 369 E CA 1.353 57.699 56.400 -0.090 0.000 0.799 369 E CB -0.324 29.358 29.700 -0.031 0.000 0.752 369 E HN 0.781 nan 8.360 nan 0.000 0.449 370 Y N 0.693 120.973 120.300 -0.033 0.000 2.114 370 Y HA -0.324 4.226 4.550 0.000 0.000 0.282 370 Y C 2.426 178.285 175.900 -0.068 0.000 1.165 370 Y CA 1.289 59.360 58.100 -0.048 0.000 1.148 370 Y CB -0.275 38.146 38.460 -0.065 0.000 0.972 370 Y HN 0.093 nan 8.280 nan 0.000 0.504 371 A N -0.132 122.748 122.820 0.100 0.000 1.877 371 A HA -0.170 4.150 4.320 0.000 0.000 0.216 371 A C 2.234 179.856 177.584 0.064 0.000 1.186 371 A CA 1.579 53.649 52.037 0.054 0.000 0.620 371 A CB -1.107 17.939 19.000 0.076 0.000 0.822 371 A HN 0.476 nan 8.150 nan 0.000 0.443 372 L N -0.600 120.655 121.223 0.052 0.000 2.012 372 L HA -0.220 4.120 4.340 0.000 0.000 0.210 372 L C 2.642 179.549 176.870 0.062 0.000 1.073 372 L CA 1.308 56.198 54.840 0.085 0.000 0.748 372 L CB -0.475 41.631 42.059 0.079 0.000 0.891 372 L HN 0.401 nan 8.230 nan 0.000 0.431 373 L N -0.648 120.600 121.223 0.041 0.000 2.079 373 L HA -0.258 4.082 4.340 0.000 0.000 0.210 373 L C 2.577 179.458 176.870 0.018 0.000 1.081 373 L CA 1.037 55.895 54.840 0.030 0.000 0.752 373 L CB -0.358 41.697 42.059 -0.007 0.000 0.896 373 L HN 0.291 nan 8.230 nan 0.000 0.433 374 I N 0.177 120.751 120.570 0.007 0.000 2.142 374 I HA -0.252 3.918 4.170 0.000 0.000 0.240 374 I C 2.890 178.984 176.117 -0.039 0.000 1.078 374 I CA 1.706 62.990 61.300 -0.027 0.000 1.343 374 I CB -1.722 36.210 38.000 -0.114 0.000 1.046 374 I HN 0.160 nan 8.210 nan 0.000 0.405 375 A N 1.272 124.051 122.820 -0.068 0.000 1.908 375 A HA -0.223 4.097 4.320 0.000 0.000 0.218 375 A C 2.360 179.845 177.584 -0.166 0.000 1.181 375 A CA 2.130 54.006 52.037 -0.269 0.000 0.627 375 A CB -1.000 17.597 19.000 -0.672 0.000 0.818 375 A HN 0.557 nan 8.150 nan 0.000 0.445 376 I N -1.115 119.440 120.570 -0.025 0.000 2.315 376 I HA -0.197 3.973 4.170 0.000 0.000 0.248 376 I C 1.949 178.114 176.117 0.079 0.000 1.117 376 I CA 2.173 63.539 61.300 0.110 0.000 1.404 376 I CB -0.461 37.637 38.000 0.163 0.000 1.071 376 I HN 0.355 nan 8.210 nan 0.000 0.419 377 N N 1.594 120.308 118.700 0.023 0.000 2.069 377 N HA -0.231 4.509 4.740 0.000 0.000 0.191 377 N C 1.957 177.459 175.510 -0.013 0.000 1.031 377 N CA 2.375 55.431 53.050 0.010 0.000 0.852 377 N CB -0.219 38.266 38.487 -0.004 0.000 1.018 377 N HN 0.517 nan 8.380 nan 0.000 0.423 378 I N -0.128 120.379 120.570 -0.105 0.000 2.252 378 I HA -0.203 3.967 4.170 0.000 0.000 0.245 378 I C 0.650 176.673 176.117 -0.157 0.000 1.102 378 I CA 0.874 62.048 61.300 -0.211 0.000 1.385 378 I CB -0.200 37.512 38.000 -0.480 0.000 1.064 378 I HN 0.008 nan 8.210 nan 0.000 0.414 379 F N 1.174 121.167 119.950 0.073 0.000 2.833 379 F HA 0.139 4.666 4.527 0.000 0.000 0.327 379 F C 0.631 176.484 175.800 0.089 0.000 1.184 379 F CA -0.492 57.570 58.000 0.103 0.000 1.328 379 F CB -0.224 38.847 39.000 0.119 0.000 1.440 379 F HN -0.136 nan 8.300 nan 0.000 0.569 380 S N 0.887 116.714 115.700 0.212 0.000 2.404 380 S HA 0.327 4.797 4.470 0.000 0.000 0.309 380 S C 1.187 175.869 174.600 0.136 0.000 1.076 380 S CA -0.447 57.842 58.200 0.148 0.000 1.095 380 S CB 1.444 64.702 63.200 0.096 0.000 0.972 380 S HN 0.557 nan 8.310 nan 0.000 0.484 381 A N 2.806 125.702 122.820 0.126 0.000 2.024 381 A HA -0.151 4.169 4.320 0.000 0.000 0.220 381 A C 1.726 179.356 177.584 0.076 0.000 1.164 381 A CA 1.560 53.657 52.037 0.101 0.000 0.643 381 A CB -0.283 18.766 19.000 0.081 0.000 0.806 381 A HN 0.811 nan 8.150 nan 0.000 0.451 382 D N -0.849 119.591 120.400 0.068 0.000 2.328 382 D HA -0.002 4.639 4.640 0.000 0.000 0.221 382 D C 0.139 176.469 176.300 0.049 0.000 1.072 382 D CA -0.284 53.747 54.000 0.051 0.000 0.850 382 D CB -0.232 40.593 40.800 0.043 0.000 0.922 382 D HN 0.106 nan 8.370 nan 0.000 0.516 383 R N 1.601 122.136 120.500 0.059 0.000 2.679 383 R HA 0.226 4.566 4.340 0.000 0.000 0.268 383 R C -2.204 174.125 176.300 0.049 0.000 1.044 383 R CA -1.732 54.401 56.100 0.056 0.000 1.105 383 R CB -0.976 29.364 30.300 0.068 0.000 0.989 383 R HN 0.067 nan 8.270 nan 0.000 0.447 384 P HA -0.083 nan 4.420 nan 0.000 0.261 384 P C -0.108 177.217 177.300 0.040 0.000 1.173 384 P CA 0.529 63.652 63.100 0.038 0.000 0.760 384 P CB 0.286 32.009 31.700 0.038 0.000 0.783 385 N N -1.016 117.704 118.700 0.034 0.000 2.800 385 N HA -0.142 4.599 4.740 0.000 0.000 0.250 385 N C -0.539 174.990 175.510 0.032 0.000 1.078 385 N CA 0.461 53.530 53.050 0.032 0.000 0.804 385 N CB -1.689 36.818 38.487 0.033 0.000 1.135 385 N HN 0.193 nan 8.380 nan 0.000 0.565 386 V N 2.088 122.025 119.914 0.038 0.000 2.479 386 V HA -0.029 4.091 4.120 0.000 0.000 0.281 386 V C 1.550 177.662 176.094 0.029 0.000 1.031 386 V CA 0.568 62.892 62.300 0.040 0.000 1.038 386 V CB 1.527 33.383 31.823 0.055 0.000 0.981 386 V HN 0.152 nan 8.190 nan 0.000 0.478 387 Q N 2.926 122.739 119.800 0.022 0.000 2.402 387 Q HA 0.134 4.474 4.340 0.000 0.000 0.206 387 Q C 0.455 176.463 176.000 0.013 0.000 0.919 387 Q CA 0.562 56.373 55.803 0.014 0.000 0.923 387 Q CB 0.556 29.298 28.738 0.007 0.000 1.048 387 Q HN 0.770 nan 8.270 nan 0.000 0.515 388 E N 0.785 120.995 120.200 0.017 0.000 3.651 388 E HA 0.139 4.490 4.350 0.000 0.000 0.220 388 E C -1.974 174.640 176.600 0.024 0.000 1.222 388 E CA -1.339 55.069 56.400 0.014 0.000 1.114 388 E CB 1.106 30.808 29.700 0.004 0.000 1.278 388 E HN 0.020 nan 8.360 nan 0.000 0.412 389 P HA -0.109 nan 4.420 nan 0.000 0.219 389 P C 1.492 178.811 177.300 0.032 0.000 1.150 389 P CA 0.877 64.001 63.100 0.040 0.000 0.814 389 P CB 0.279 32.001 31.700 0.037 0.000 0.787 390 G N 0.097 108.908 108.800 0.018 0.000 2.422 390 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 390 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 390 G C 1.848 176.746 174.900 -0.003 0.000 1.146 390 G CA 0.320 45.426 45.100 0.010 0.000 0.769 390 G HN 0.198 nan 8.290 nan 0.000 0.547 391 R N -0.438 120.058 120.500 -0.007 0.000 2.092 391 R HA -0.007 4.334 4.340 0.000 0.000 0.231 391 R C 2.700 178.972 176.300 -0.047 0.000 1.119 391 R CA 1.087 57.170 56.100 -0.028 0.000 0.970 391 R CB -0.308 29.978 30.300 -0.023 0.000 0.864 391 R HN 0.314 nan 8.270 nan 0.000 0.440 392 V N 0.853 120.770 119.914 0.004 0.000 2.307 392 V HA -0.199 3.921 4.120 0.000 0.000 0.245 392 V C 2.366 178.472 176.094 0.020 0.000 1.045 392 V CA 1.563 63.890 62.300 0.046 0.000 1.024 392 V CB -0.406 31.510 31.823 0.154 0.000 0.651 392 V HN 0.295 nan 8.190 nan 0.000 0.449 393 E N 0.476 120.699 120.200 0.039 0.000 2.085 393 E HA -0.239 4.111 4.350 0.000 0.000 0.194 393 E C 2.315 178.915 176.600 0.001 0.000 0.994 393 E CA 1.714 58.139 56.400 0.040 0.000 0.801 393 E CB -0.351 29.374 29.700 0.041 0.000 0.743 393 E HN 0.528 nan 8.360 nan 0.000 0.453 394 A N 0.782 123.581 122.820 -0.034 0.000 1.940 394 A HA -0.148 4.172 4.320 0.000 0.000 0.219 394 A C 2.444 179.966 177.584 -0.103 0.000 1.176 394 A CA 1.217 53.221 52.037 -0.055 0.000 0.631 394 A CB -0.671 18.295 19.000 -0.057 0.000 0.814 394 A HN 0.279 nan 8.150 nan 0.000 0.446 395 L N -1.103 119.998 121.223 -0.202 0.000 2.201 395 L HA -0.183 4.157 4.340 0.000 0.000 0.212 395 L C 2.827 179.596 176.870 -0.169 0.000 1.105 395 L CA 1.448 56.068 54.840 -0.368 0.000 0.775 395 L CB -0.336 41.171 42.059 -0.921 0.000 0.913 395 L HN 0.566 nan 8.230 nan 0.000 0.440 396 Q N -0.411 119.382 119.800 -0.011 0.000 2.137 396 Q HA -0.219 4.122 4.340 0.000 0.000 0.198 396 Q C 2.253 178.390 176.000 0.229 0.000 0.960 396 Q CA 1.055 57.009 55.803 0.251 0.000 0.847 396 Q CB 0.072 28.952 28.738 0.236 0.000 0.915 396 Q HN 0.432 nan 8.270 nan 0.000 0.448 397 Q N 0.263 120.120 119.800 0.095 0.000 2.030 397 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 397 Q C -0.871 175.146 176.000 0.027 0.000 0.986 397 Q CA 1.817 57.658 55.803 0.063 0.000 0.843 397 Q CB -0.885 27.866 28.738 0.021 0.000 0.904 397 Q HN 0.348 nan 8.270 nan 0.000 0.420 398 P HA -0.145 nan 4.420 nan 0.000 0.219 398 P C 0.482 177.683 177.300 -0.166 0.000 1.146 398 P CA 1.298 64.299 63.100 -0.164 0.000 0.808 398 P CB -0.291 31.228 31.700 -0.301 0.000 0.779 399 Y N -1.419 118.922 120.300 0.068 0.000 2.243 399 Y HA -0.107 4.443 4.550 0.000 0.000 0.293 399 Y C 2.402 178.366 175.900 0.106 0.000 1.124 399 Y CA 0.496 58.654 58.100 0.097 0.000 1.159 399 Y CB -1.072 37.477 38.460 0.147 0.000 1.008 399 Y HN -0.284 nan 8.280 nan 0.000 0.527 400 V N 0.368 120.443 119.914 0.268 0.000 2.343 400 V HA -0.299 3.821 4.120 0.000 0.000 0.247 400 V C 2.268 178.434 176.094 0.120 0.000 1.051 400 V CA 2.236 64.679 62.300 0.239 0.000 1.036 400 V CB -0.490 31.473 31.823 0.232 0.000 0.654 400 V HN 0.446 nan 8.190 nan 0.000 0.451 401 E N 0.166 120.398 120.200 0.053 0.000 2.077 401 E HA -0.220 4.130 4.350 0.000 0.000 0.193 401 E C 2.248 178.838 176.600 -0.017 0.000 0.989 401 E CA 1.358 57.746 56.400 -0.021 0.000 0.800 401 E CB -0.155 29.529 29.700 -0.027 0.000 0.746 401 E HN 0.563 nan 8.360 nan 0.000 0.452 402 A N 1.243 124.077 122.820 0.023 0.000 1.877 402 A HA -0.169 4.151 4.320 0.000 0.000 0.216 402 A C 2.139 179.781 177.584 0.096 0.000 1.186 402 A CA 1.254 53.320 52.037 0.049 0.000 0.620 402 A CB -0.706 18.323 19.000 0.049 0.000 0.822 402 A HN 0.370 nan 8.150 nan 0.000 0.443 403 L N -0.247 121.050 121.223 0.124 0.000 2.012 403 L HA -0.140 4.200 4.340 0.000 0.000 0.210 403 L C 2.269 179.207 176.870 0.114 0.000 1.073 403 L CA 1.736 56.681 54.840 0.175 0.000 0.748 403 L CB -0.608 41.608 42.059 0.261 0.000 0.891 403 L HN 0.460 nan 8.230 nan 0.000 0.431 404 L N -1.260 119.889 121.223 -0.122 0.000 1.989 404 L HA -0.268 4.073 4.340 0.000 0.000 0.211 404 L C 2.402 179.169 176.870 -0.171 0.000 1.071 404 L CA 2.162 56.735 54.840 -0.445 0.000 0.749 404 L CB -0.425 41.233 42.059 -0.667 0.000 0.890 404 L HN 0.386 nan 8.230 nan 0.000 0.431 405 S N -1.218 114.437 115.700 -0.075 0.000 2.383 405 S HA -0.229 4.241 4.470 0.000 0.000 0.227 405 S C 1.684 176.305 174.600 0.034 0.000 1.026 405 S CA 1.115 59.299 58.200 -0.026 0.000 0.981 405 S CB -0.542 62.655 63.200 -0.005 0.000 0.818 405 S HN 0.494 nan 8.310 nan 0.000 0.472 406 Y N 2.217 122.504 120.300 -0.021 0.000 2.145 406 Y HA -0.178 4.372 4.550 0.000 0.000 0.286 406 Y C 2.911 178.816 175.900 0.009 0.000 1.145 406 Y CA 1.782 59.886 58.100 0.006 0.000 1.148 406 Y CB -0.819 37.660 38.460 0.032 0.000 0.981 406 Y HN 0.196 nan 8.280 nan 0.000 0.507 407 T N -0.465 114.164 114.554 0.125 0.000 2.788 407 T HA -0.190 4.161 4.350 0.000 0.000 0.268 407 T C 2.017 176.698 174.700 -0.030 0.000 1.044 407 T CA 1.673 63.808 62.100 0.059 0.000 1.139 407 T CB -0.183 68.781 68.868 0.159 0.000 0.867 407 T HN 0.257 nan 8.240 nan 0.000 0.454 408 R N -0.160 120.313 120.500 -0.044 0.000 2.092 408 R HA 0.158 4.498 4.340 0.000 0.000 0.231 408 R C 2.249 178.501 176.300 -0.080 0.000 1.119 408 R CA 1.029 57.096 56.100 -0.056 0.000 0.970 408 R CB -0.324 29.941 30.300 -0.059 0.000 0.864 408 R HN 0.432 nan 8.270 nan 0.000 0.440 409 I N 0.210 120.709 120.570 -0.118 0.000 2.163 409 I HA -0.266 3.904 4.170 0.000 0.000 0.240 409 I C 2.337 178.346 176.117 -0.180 0.000 1.081 409 I CA 1.345 62.556 61.300 -0.147 0.000 1.353 409 I CB -0.181 37.713 38.000 -0.176 0.000 1.054 409 I HN 0.080 nan 8.210 nan 0.000 0.407 410 K N 0.623 120.856 120.400 -0.279 0.000 2.026 410 K HA -0.072 4.249 4.320 0.000 0.000 0.208 410 K C 0.459 176.984 176.600 -0.124 0.000 1.048 410 K CA 1.192 57.328 56.287 -0.250 0.000 0.929 410 K CB 0.254 32.545 32.500 -0.348 0.000 0.713 410 K HN 0.071 nan 8.250 nan 0.000 0.439 411 R N 0.409 120.855 120.500 -0.090 0.000 2.748 411 R HA 0.172 4.512 4.340 0.000 0.000 0.283 411 R C -2.300 173.979 176.300 -0.035 0.000 1.507 411 R CA -1.513 54.559 56.100 -0.047 0.000 1.666 411 R CB 0.987 31.273 30.300 -0.023 0.000 1.237 411 R HN 0.229 nan 8.270 nan 0.000 0.633 412 P HA -0.185 nan 4.420 nan 0.000 0.217 412 P C 0.849 178.138 177.300 -0.018 0.000 1.148 412 P CA 1.202 64.284 63.100 -0.031 0.000 0.828 412 P CB 0.487 32.167 31.700 -0.033 0.000 0.783 413 Q N -0.447 119.343 119.800 -0.016 0.000 2.432 413 Q HA -0.016 4.325 4.340 0.000 0.000 0.205 413 Q C -0.048 175.950 176.000 -0.003 0.000 0.945 413 Q CA 0.923 56.720 55.803 -0.009 0.000 0.924 413 Q CB -0.341 28.391 28.738 -0.010 0.000 1.016 413 Q HN 0.337 nan 8.270 nan 0.000 0.503 414 D N 0.476 120.876 120.400 -0.001 0.000 2.540 414 D HA 0.086 4.727 4.640 0.000 0.000 0.251 414 D C 0.510 176.824 176.300 0.023 0.000 1.159 414 D CA -0.037 53.968 54.000 0.008 0.000 0.974 414 D CB 0.814 41.617 40.800 0.006 0.000 0.996 414 D HN -0.079 nan 8.370 nan 0.000 0.512 415 Q N 0.622 120.437 119.800 0.024 0.000 2.482 415 Q HA 0.061 4.401 4.340 0.000 0.000 0.209 415 Q C 0.985 177.020 176.000 0.058 0.000 0.961 415 Q CA 0.700 56.527 55.803 0.040 0.000 0.945 415 Q CB 0.184 28.939 28.738 0.028 0.000 1.012 415 Q HN 0.252 nan 8.270 nan 0.000 0.515 416 L N -0.628 120.621 121.223 0.044 0.000 2.567 416 L HA 0.168 4.508 4.340 0.000 0.000 0.225 416 L C 1.813 178.709 176.870 0.043 0.000 1.119 416 L CA 0.825 55.688 54.840 0.039 0.000 0.871 416 L CB -0.338 41.731 42.059 0.017 0.000 1.036 416 L HN 0.159 nan 8.230 nan 0.000 0.459 417 R N -1.007 119.530 120.500 0.061 0.000 2.070 417 R HA -0.233 4.107 4.340 0.000 0.000 0.233 417 R C 2.271 178.629 176.300 0.096 0.000 1.137 417 R CA 1.805 57.942 56.100 0.062 0.000 0.945 417 R CB -0.377 29.963 30.300 0.067 0.000 0.845 417 R HN 0.243 nan 8.270 nan 0.000 0.430 418 F N 1.728 121.681 119.950 0.006 0.000 2.102 418 F HA -0.036 4.491 4.527 0.000 0.000 0.298 418 F C -1.172 174.635 175.800 0.012 0.000 1.105 418 F CA 0.995 59.003 58.000 0.014 0.000 1.239 418 F CB -1.027 37.986 39.000 0.022 0.000 0.991 418 F HN 0.052 nan 8.300 nan 0.000 0.474 419 P HA -0.184 nan 4.420 nan 0.000 0.216 419 P C 1.416 178.622 177.300 -0.157 0.000 1.150 419 P CA 1.979 64.983 63.100 -0.161 0.000 0.843 419 P CB -0.208 31.481 31.700 -0.019 0.000 0.787 420 R N -1.292 119.151 120.500 -0.095 0.000 2.127 420 R HA -0.062 4.278 4.340 0.000 0.000 0.238 420 R C 2.311 178.540 176.300 -0.118 0.000 1.134 420 R CA 1.424 57.474 56.100 -0.084 0.000 0.975 420 R CB -0.773 29.493 30.300 -0.056 0.000 0.865 420 R HN 0.292 nan 8.270 nan 0.000 0.447 421 M N 0.304 119.804 119.600 -0.168 0.000 2.200 421 M HA -0.104 4.377 4.480 0.000 0.000 0.265 421 M C 2.106 178.278 176.300 -0.214 0.000 1.066 421 M CA 1.399 56.591 55.300 -0.180 0.000 1.127 421 M CB 0.004 32.508 32.600 -0.160 0.000 1.379 421 M HN 0.097 nan 8.290 nan 0.000 0.420 422 L N -0.908 120.112 121.223 -0.338 0.000 2.141 422 L HA -0.188 4.152 4.340 0.000 0.000 0.209 422 L C 2.436 179.228 176.870 -0.130 0.000 1.094 422 L CA 1.003 55.683 54.840 -0.267 0.000 0.763 422 L CB -0.476 41.374 42.059 -0.348 0.000 0.908 422 L HN 0.394 nan 8.230 nan 0.000 0.437 423 M N -0.660 118.875 119.600 -0.107 0.000 2.229 423 M HA -0.169 4.311 4.480 0.000 0.000 0.264 423 M C 2.224 178.524 176.300 0.001 0.000 1.063 423 M CA 1.476 56.748 55.300 -0.047 0.000 1.114 423 M CB -0.072 32.504 32.600 -0.041 0.000 1.387 423 M HN 0.073 nan 8.290 nan 0.000 0.420 424 K N 0.472 120.880 120.400 0.013 0.000 2.057 424 K HA -0.043 4.277 4.320 0.000 0.000 0.206 424 K C 1.873 178.533 176.600 0.100 0.000 1.050 424 K CA 1.194 57.559 56.287 0.131 0.000 0.935 424 K CB -0.735 31.835 32.500 0.117 0.000 0.715 424 K HN 0.398 nan 8.250 nan 0.000 0.439 425 L N 0.883 122.119 121.223 0.021 0.000 2.013 425 L HA -0.186 4.154 4.340 0.000 0.000 0.212 425 L C 2.554 179.415 176.870 -0.015 0.000 1.073 425 L CA 1.178 56.017 54.840 -0.002 0.000 0.753 425 L CB -0.763 41.285 42.059 -0.019 0.000 0.890 425 L HN 0.013 nan 8.230 nan 0.000 0.432 426 V N -1.473 118.432 119.914 -0.015 0.000 2.427 426 V HA -0.235 3.885 4.120 0.000 0.000 0.248 426 V C 2.455 178.533 176.094 -0.027 0.000 1.051 426 V CA 2.271 64.560 62.300 -0.019 0.000 1.048 426 V CB 0.080 31.893 31.823 -0.016 0.000 0.666 426 V HN 0.449 nan 8.190 nan 0.000 0.456 427 S N 0.741 116.435 115.700 -0.010 0.000 2.370 427 S HA -0.118 4.353 4.470 0.000 0.000 0.226 427 S C 1.844 176.340 174.600 -0.172 0.000 1.033 427 S CA 1.714 59.890 58.200 -0.040 0.000 1.011 427 S CB -0.489 62.760 63.200 0.082 0.000 0.852 427 S HN 0.482 nan 8.310 nan 0.000 0.457 428 L N 1.916 123.021 121.223 -0.197 0.000 2.079 428 L HA -0.029 4.311 4.340 0.000 0.000 0.210 428 L C 2.361 179.135 176.870 -0.160 0.000 1.081 428 L CA 1.635 56.314 54.840 -0.267 0.000 0.752 428 L CB -1.132 40.823 42.059 -0.174 0.000 0.896 428 L HN 0.296 nan 8.230 nan 0.000 0.433 429 R N -1.673 118.773 120.500 -0.091 0.000 2.148 429 R HA -0.088 4.253 4.340 0.000 0.000 0.227 429 R C 2.072 178.340 176.300 -0.054 0.000 1.103 429 R CA 1.435 57.502 56.100 -0.055 0.000 0.983 429 R CB -0.475 29.808 30.300 -0.029 0.000 0.874 429 R HN 0.333 nan 8.270 nan 0.000 0.451 430 T N 1.603 116.117 114.554 -0.066 0.000 2.737 430 T HA -0.023 4.327 4.350 0.000 0.000 0.265 430 T C 1.840 176.504 174.700 -0.061 0.000 1.038 430 T CA 0.963 63.031 62.100 -0.054 0.000 1.144 430 T CB -0.052 68.787 68.868 -0.048 0.000 0.866 430 T HN 0.118 nan 8.240 nan 0.000 0.434 431 L N 0.945 122.099 121.223 -0.116 0.000 2.217 431 L HA -0.010 4.330 4.340 0.000 0.000 0.211 431 L C 2.768 179.607 176.870 -0.051 0.000 1.107 431 L CA 0.740 55.507 54.840 -0.121 0.000 0.783 431 L CB -0.485 41.399 42.059 -0.292 0.000 0.919 431 L HN 0.270 nan 8.230 nan 0.000 0.442 432 S N -0.933 114.723 115.700 -0.073 0.000 2.383 432 S HA -0.187 4.283 4.470 0.000 0.000 0.227 432 S C 2.280 176.888 174.600 0.012 0.000 1.026 432 S CA 1.635 59.814 58.200 -0.035 0.000 0.981 432 S CB -0.068 63.110 63.200 -0.035 0.000 0.818 432 S HN 0.417 nan 8.310 nan 0.000 0.472 433 S N 0.155 115.852 115.700 -0.004 0.000 2.357 433 S HA -0.027 4.444 4.470 0.000 0.000 0.221 433 S C 1.829 176.424 174.600 -0.008 0.000 1.031 433 S CA 1.360 59.554 58.200 -0.010 0.000 0.982 433 S CB -0.533 62.656 63.200 -0.018 0.000 0.853 433 S HN 0.403 nan 8.310 nan 0.000 0.458 434 V N 2.467 122.397 119.914 0.026 0.000 2.407 434 V HA -0.159 3.962 4.120 0.000 0.000 0.248 434 V C 2.492 178.630 176.094 0.073 0.000 1.055 434 V CA 2.114 64.455 62.300 0.068 0.000 1.049 434 V CB -1.040 30.859 31.823 0.126 0.000 0.662 434 V HN 0.697 nan 8.190 nan 0.000 0.455 435 H N -0.282 118.786 119.070 -0.004 0.000 2.387 435 H HA -0.167 4.389 4.556 0.000 0.000 0.299 435 H C 2.534 177.672 175.328 -0.317 0.000 1.099 435 H CA 1.836 57.742 56.048 -0.237 0.000 1.315 435 H CB 0.125 29.753 29.762 -0.222 0.000 1.380 435 H HN 0.418 nan 8.280 nan 0.000 0.513 436 S N 0.037 115.570 115.700 -0.277 0.000 2.382 436 S HA -0.126 4.345 4.470 0.000 0.000 0.228 436 S C 1.932 176.419 174.600 -0.188 0.000 1.027 436 S CA 1.475 59.529 58.200 -0.243 0.000 0.991 436 S CB -0.050 63.098 63.200 -0.086 0.000 0.823 436 S HN 0.718 nan 8.310 nan 0.000 0.469 437 E N 0.205 120.318 120.200 -0.146 0.000 2.230 437 E HA -0.115 4.235 4.350 0.000 0.000 0.192 437 E C 1.997 178.549 176.600 -0.080 0.000 0.987 437 E CA 0.618 56.978 56.400 -0.068 0.000 0.841 437 E CB -0.386 29.280 29.700 -0.057 0.000 0.783 437 E HN 0.367 nan 8.360 nan 0.000 0.481 438 Q N 1.836 121.495 119.800 -0.236 0.000 2.135 438 Q HA -0.109 4.232 4.340 0.000 0.000 0.204 438 Q C 2.113 177.917 176.000 -0.327 0.000 0.981 438 Q CA 1.456 57.050 55.803 -0.347 0.000 0.856 438 Q CB -0.220 28.065 28.738 -0.754 0.000 0.902 438 Q HN 0.202 nan 8.270 nan 0.000 0.425 439 V N 0.088 119.780 119.914 -0.371 0.000 2.379 439 V HA -0.149 3.972 4.120 0.000 0.000 0.245 439 V C 1.908 177.964 176.094 -0.064 0.000 1.044 439 V CA 1.628 63.792 62.300 -0.226 0.000 1.036 439 V CB -0.692 30.973 31.823 -0.263 0.000 0.664 439 V HN 0.408 nan 8.190 nan 0.000 0.453 440 F N 1.592 121.449 119.950 -0.155 0.000 2.095 440 F HA -0.188 4.339 4.527 0.000 0.000 0.298 440 F C 2.321 178.061 175.800 -0.099 0.000 1.104 440 F CA 1.669 59.608 58.000 -0.101 0.000 1.232 440 F CB -0.505 38.441 39.000 -0.091 0.000 0.987 440 F HN 0.084 nan 8.300 nan 0.000 0.475 441 A N -0.165 122.654 122.820 -0.001 0.000 1.972 441 A HA -0.158 4.163 4.320 0.000 0.000 0.219 441 A C 2.039 179.512 177.584 -0.184 0.000 1.169 441 A CA 1.563 53.549 52.037 -0.085 0.000 0.635 441 A CB -1.062 17.921 19.000 -0.028 0.000 0.810 441 A HN 0.422 nan 8.150 nan 0.000 0.446 442 L N -0.266 120.839 121.223 -0.197 0.000 2.141 442 L HA -0.054 4.286 4.340 0.000 0.000 0.209 442 L C 2.484 179.195 176.870 -0.264 0.000 1.094 442 L CA 1.440 56.127 54.840 -0.255 0.000 0.763 442 L CB -0.699 41.197 42.059 -0.272 0.000 0.908 442 L HN 0.319 nan 8.230 nan 0.000 0.437 443 R N -0.876 119.470 120.500 -0.256 0.000 2.120 443 R HA -0.102 4.238 4.340 0.000 0.000 0.234 443 R C 2.119 178.248 176.300 -0.285 0.000 1.123 443 R CA 1.136 57.079 56.100 -0.262 0.000 0.975 443 R CB -0.477 29.634 30.300 -0.315 0.000 0.866 443 R HN 0.365 nan 8.270 nan 0.000 0.446 444 L N 0.435 121.458 121.223 -0.335 0.000 2.291 444 L HA -0.124 4.216 4.340 0.000 0.000 0.214 444 L C 1.649 178.414 176.870 -0.175 0.000 1.120 444 L CA 1.057 55.744 54.840 -0.256 0.000 0.799 444 L CB -0.099 41.816 42.059 -0.239 0.000 0.925 444 L HN 0.120 nan 8.230 nan 0.000 0.446 445 Q N -0.799 118.892 119.800 -0.183 0.000 2.322 445 Q HA -0.035 4.305 4.340 0.000 0.000 0.203 445 Q C -0.290 175.614 176.000 -0.160 0.000 0.923 445 Q CA -0.079 55.628 55.803 -0.161 0.000 0.949 445 Q CB 0.335 28.965 28.738 -0.180 0.000 1.039 445 Q HN 0.171 nan 8.270 nan 0.000 0.496 446 D N 0.682 120.989 120.400 -0.155 0.000 2.945 446 D HA -0.156 4.484 4.640 0.000 0.000 0.225 446 D C -0.809 175.410 176.300 -0.135 0.000 1.158 446 D CA 1.081 55.007 54.000 -0.124 0.000 0.805 446 D CB -0.629 40.117 40.800 -0.089 0.000 1.098 446 D HN 0.270 nan 8.370 nan 0.000 0.426 447 K N 0.774 121.044 120.400 -0.217 0.000 2.281 447 K HA 0.256 4.576 4.320 0.000 0.000 0.272 447 K C 0.282 176.822 176.600 -0.100 0.000 1.048 447 K CA -0.481 55.626 56.287 -0.300 0.000 0.898 447 K CB 1.701 33.701 32.500 -0.833 0.000 1.128 447 K HN -0.124 nan 8.250 nan 0.000 0.460 448 K N 4.134 124.612 120.400 0.131 0.000 2.159 448 K HA 0.327 4.647 4.320 0.000 0.000 0.266 448 K C -0.239 176.571 176.600 0.350 0.000 0.975 448 K CA -0.619 55.783 56.287 0.192 0.000 0.865 448 K CB 0.965 33.528 32.500 0.105 0.000 1.087 448 K HN 0.504 nan 8.250 nan 0.000 0.446 449 L N 5.680 127.083 121.223 0.300 0.000 2.461 449 L HA 0.147 4.487 4.340 0.000 0.000 0.272 449 L C -1.675 175.258 176.870 0.106 0.000 1.197 449 L CA -1.531 53.435 54.840 0.211 0.000 0.836 449 L CB 0.381 42.577 42.059 0.229 0.000 1.105 449 L HN 0.480 nan 8.230 nan 0.000 0.477 450 P HA 0.072 nan 4.420 nan 0.000 0.269 450 P C -2.284 175.021 177.300 0.007 0.000 1.209 450 P CA -1.299 61.807 63.100 0.010 0.000 0.776 450 P CB 0.198 31.882 31.700 -0.026 0.000 0.876 451 P HA -0.209 nan 4.420 nan 0.000 0.219 451 P C 1.794 179.076 177.300 -0.031 0.000 1.158 451 P CA 1.287 64.384 63.100 -0.006 0.000 0.895 451 P CB -0.203 31.490 31.700 -0.011 0.000 0.792 452 L N -1.742 119.449 121.223 -0.052 0.000 2.046 452 L HA -0.164 4.176 4.340 0.000 0.000 0.208 452 L C 2.398 179.166 176.870 -0.169 0.000 1.077 452 L CA 1.601 56.386 54.840 -0.092 0.000 0.747 452 L CB -0.724 41.283 42.059 -0.085 0.000 0.896 452 L HN -0.081 nan 8.230 nan 0.000 0.432 453 L N -2.162 118.964 121.223 -0.162 0.000 2.131 453 L HA -0.135 4.205 4.340 0.000 0.000 0.206 453 L C 2.685 179.450 176.870 -0.174 0.000 1.087 453 L CA 1.077 55.745 54.840 -0.288 0.000 0.767 453 L CB -0.655 41.372 42.059 -0.053 0.000 0.917 453 L HN 0.283 nan 8.230 nan 0.000 0.441 454 S N 0.187 115.878 115.700 -0.015 0.000 2.365 454 S HA -0.304 4.166 4.470 0.000 0.000 0.225 454 S C 1.913 176.543 174.600 0.050 0.000 1.039 454 S CA 1.970 60.209 58.200 0.065 0.000 1.033 454 S CB -0.167 63.076 63.200 0.072 0.000 0.887 454 S HN 0.436 nan 8.310 nan 0.000 0.447 455 E N -0.174 120.021 120.200 -0.009 0.000 2.204 455 E HA -0.078 4.272 4.350 0.000 0.000 0.194 455 E C 1.940 178.514 176.600 -0.044 0.000 0.989 455 E CA 1.083 57.490 56.400 0.013 0.000 0.824 455 E CB -0.050 29.644 29.700 -0.010 0.000 0.756 455 E HN 0.567 nan 8.360 nan 0.000 0.477 456 I N -0.414 120.025 120.570 -0.218 0.000 2.233 456 I HA -0.213 3.958 4.170 0.000 0.000 0.243 456 I C 1.587 177.625 176.117 -0.131 0.000 1.093 456 I CA 1.179 62.254 61.300 -0.374 0.000 1.380 456 I CB -0.760 36.650 38.000 -0.983 0.000 1.067 456 I HN 0.343 nan 8.210 nan 0.000 0.413 457 W N 0.836 122.178 121.300 0.070 0.000 2.865 457 W HA 0.247 4.908 4.660 0.000 0.000 0.300 457 W C 0.387 176.909 176.519 0.005 0.000 1.096 457 W CA -1.081 56.296 57.345 0.055 0.000 1.524 457 W CB -0.698 28.825 29.460 0.105 0.000 0.991 457 W HN 0.040 nan 8.180 nan 0.000 0.571 458 D N 0.287 120.807 120.400 0.201 0.000 2.382 458 D HA 0.108 4.748 4.640 0.000 0.000 0.240 458 D C 1.475 177.693 176.300 -0.138 0.000 1.146 458 D CA 0.316 54.375 54.000 0.098 0.000 0.897 458 D CB 2.322 43.223 40.800 0.169 0.000 1.197 458 D HN -0.308 nan 8.370 nan 0.000 0.432 459 V N 1.913 121.751 119.914 -0.127 0.000 2.326 459 V HA -0.001 4.119 4.120 0.000 0.000 0.238 459 V C 0.535 176.287 176.094 -0.570 0.000 1.038 459 V CA 0.824 62.965 62.300 -0.264 0.000 1.032 459 V CB -1.215 30.564 31.823 -0.075 0.000 0.675 459 V HN 0.887 nan 8.190 nan 0.000 0.467 460 H N 0.138 119.282 119.070 0.123 0.000 3.296 460 H HA -0.166 4.391 4.556 0.000 0.000 0.250 460 H C 0.129 175.494 175.328 0.062 0.000 0.651 460 H CA 0.136 56.238 56.048 0.090 0.000 0.768 460 H CB -0.969 28.833 29.762 0.066 0.000 1.307 460 H HN 0.705 nan 8.280 nan 0.000 0.279 461 E N 0.000 120.321 120.200 0.201 0.000 2.725 461 E HA 0.000 4.350 4.350 0.000 0.000 0.291 461 E CA 0.000 56.474 56.400 0.123 0.000 0.976 461 E CB 0.000 29.752 29.700 0.087 0.000 0.812 461 E HN 0.000 nan 8.360 nan 0.000 0.440