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 3l28_1_F DATA FIRST_RESID 217 DATA SEQUENCE PDISAKDLRN IXYDHLPGFG TAFHQLVQVI CKLGKDSNSL DIIHAEFQAS DATA SEQUENCE LAEGDSPQCA LIQITKRVPI FQDAAPPVIH IRSRGDIPRX XXXSLRPVPP DATA SEQUENCE SPKIDRGWVC VFQLQDGKTL GLAI 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 217 P HA 0.000 nan 4.420 nan 0.000 0.216 217 P C 0.000 177.259 177.300 -0.068 0.000 1.155 217 P CA 0.000 63.056 63.100 -0.073 0.000 0.800 217 P CB 0.000 31.622 31.700 -0.130 0.000 0.726 218 D N 1.415 121.781 120.400 -0.055 0.000 2.803 218 D HA -0.143 4.487 4.640 -0.017 0.000 0.233 218 D C -0.007 176.269 176.300 -0.041 0.000 1.182 218 D CA 0.844 54.821 54.000 -0.038 0.000 0.726 218 D CB -1.248 39.537 40.800 -0.025 0.000 0.987 218 D HN 0.352 nan 8.370 nan 0.000 0.412 219 I N 0.330 120.866 120.570 -0.056 0.000 2.556 219 I HA 0.019 4.179 4.170 -0.017 0.000 0.284 219 I C 1.411 177.524 176.117 -0.006 0.000 1.114 219 I CA 0.208 61.486 61.300 -0.038 0.000 1.418 219 I CB 1.013 38.988 38.000 -0.041 0.000 1.394 219 I HN 0.025 nan 8.210 nan 0.000 0.552 220 S N 4.098 119.798 115.700 0.001 0.000 2.600 220 S HA 0.452 4.912 4.470 -0.017 0.000 0.265 220 S C 1.352 175.953 174.600 0.002 0.000 1.325 220 S CA -0.011 58.191 58.200 0.003 0.000 1.002 220 S CB 0.977 64.180 63.200 0.006 0.000 0.921 220 S HN 0.732 nan 8.310 nan 0.000 0.554 221 A N 3.056 125.874 122.820 -0.003 0.000 1.929 221 A HA 0.001 4.311 4.320 -0.017 0.000 0.216 221 A C 2.112 179.685 177.584 -0.018 0.000 1.176 221 A CA 1.451 53.480 52.037 -0.013 0.000 0.628 221 A CB -0.600 18.395 19.000 -0.009 0.000 0.816 221 A HN 0.901 nan 8.150 nan 0.000 0.444 222 K N -0.505 119.895 120.400 0.001 0.000 2.097 222 K HA -0.157 4.153 4.320 -0.017 0.000 0.205 222 K C 1.184 177.792 176.600 0.012 0.000 1.050 222 K CA 1.493 57.789 56.287 0.015 0.000 0.938 222 K CB -0.121 32.395 32.500 0.028 0.000 0.718 222 K HN 0.410 nan 8.250 nan 0.000 0.442 223 D N 0.762 121.169 120.400 0.012 0.000 2.103 223 D HA -0.146 4.484 4.640 -0.017 0.000 0.199 223 D C 1.873 178.177 176.300 0.006 0.000 0.978 223 D CA 0.739 54.753 54.000 0.023 0.000 0.829 223 D CB -0.036 40.784 40.800 0.033 0.000 0.981 223 D HN 0.124 nan 8.370 nan 0.000 0.464 224 L N 1.343 122.558 121.223 -0.013 0.000 2.141 224 L HA -0.076 4.254 4.340 -0.017 0.000 0.209 224 L C 2.243 178.984 176.870 -0.215 0.000 1.094 224 L CA 1.325 56.133 54.840 -0.054 0.000 0.763 224 L CB -0.162 41.880 42.059 -0.028 0.000 0.908 224 L HN -0.142 nan 8.230 nan 0.000 0.437 225 R N -0.533 119.812 120.500 -0.258 0.000 2.070 225 R HA -0.140 4.189 4.340 -0.017 0.000 0.233 225 R C 2.021 177.892 176.300 -0.715 0.000 1.137 225 R CA 1.609 57.369 56.100 -0.567 0.000 0.945 225 R CB -0.554 29.512 30.300 -0.391 0.000 0.845 225 R HN 0.493 nan 8.270 nan 0.000 0.430 226 N N 0.722 119.304 118.700 -0.197 0.000 2.244 226 N HA -0.071 4.659 4.740 -0.017 0.000 0.183 226 N C 1.172 176.713 175.510 0.053 0.000 1.016 226 N CA 0.757 53.848 53.050 0.069 0.000 0.866 226 N CB -0.110 38.457 38.487 0.134 0.000 0.980 226 N HN 0.134 nan 8.380 nan 0.000 0.430 230 D N 0.397 120.946 120.400 0.249 0.000 2.178 230 D HA -0.123 4.507 4.640 -0.017 0.000 0.201 230 D C 1.172 177.479 176.300 0.011 0.000 0.980 230 D CA 1.855 55.911 54.000 0.094 0.000 0.842 230 D CB -0.043 40.750 40.800 -0.012 0.000 0.948 230 D HN 0.525 nan 8.370 nan 0.000 0.472 231 H N -0.804 118.362 119.070 0.159 0.000 2.535 231 H HA 0.118 4.661 4.556 -0.021 0.000 0.273 231 H C 0.289 175.688 175.328 0.117 0.000 0.983 231 H CA 0.170 56.298 56.048 0.135 0.000 1.238 231 H CB 0.371 30.252 29.762 0.198 0.000 1.412 231 H HN -0.055 nan 8.280 nan 0.000 0.562 232 L N 3.073 124.450 121.223 0.257 0.000 2.272 232 L HA 0.296 4.626 4.340 -0.017 0.000 0.284 232 L C -2.256 174.708 176.870 0.156 0.000 1.045 232 L CA -1.994 52.967 54.840 0.203 0.000 0.842 232 L CB 0.690 42.913 42.059 0.272 0.000 1.224 232 L HN 0.005 nan 8.230 nan 0.000 0.430 233 P HA 0.454 nan 4.420 nan 0.000 0.275 233 P C 0.303 177.553 177.300 -0.083 0.000 1.227 233 P CA 0.146 63.246 63.100 -0.000 0.000 0.781 233 P CB 0.998 32.684 31.700 -0.024 0.000 0.906 234 G N 1.311 109.954 108.800 -0.262 0.000 2.728 234 G HA2 0.110 4.060 3.960 -0.017 0.000 0.294 234 G HA3 0.110 4.060 3.960 -0.017 0.000 0.294 234 G C -1.272 173.312 174.900 -0.525 0.000 1.342 234 G CA -0.593 44.123 45.100 -0.640 0.000 0.866 234 G HN 0.515 nan 8.290 nan 0.000 0.534 235 F N -2.671 117.224 119.950 -0.091 0.000 2.622 235 F HA 0.665 5.183 4.527 -0.015 0.000 0.318 235 F C 0.731 176.351 175.800 -0.300 0.000 1.135 235 F CA -0.700 57.115 58.000 -0.308 0.000 1.015 235 F CB 1.459 40.277 39.000 -0.303 0.000 1.275 235 F HN 2.247 nan 8.300 nan 0.000 0.457 236 G N 0.941 109.581 108.800 -0.266 0.000 2.215 236 G HA2 0.121 4.070 3.960 -0.017 0.000 0.198 236 G HA3 0.121 4.070 3.960 -0.017 0.000 0.198 236 G C -0.367 174.544 174.900 0.019 0.000 1.047 236 G CA -0.213 44.837 45.100 -0.084 0.000 0.747 236 G HN 1.245 nan 8.290 nan 0.000 0.495 237 T N -3.293 111.309 114.554 0.080 0.000 2.937 237 T HA 0.823 5.163 4.350 -0.017 0.000 0.283 237 T C 1.662 176.457 174.700 0.159 0.000 1.012 237 T CA 0.246 62.425 62.100 0.132 0.000 0.997 237 T CB 1.825 70.802 68.868 0.181 0.000 1.136 237 T HN 1.298 nan 8.240 nan 0.000 0.551 238 A N -0.141 122.720 122.820 0.069 0.000 1.930 238 A HA 0.119 4.429 4.320 -0.017 0.000 0.217 238 A C 1.804 179.342 177.584 -0.077 0.000 1.175 238 A CA 1.019 53.027 52.037 -0.048 0.000 0.627 238 A CB -1.177 17.696 19.000 -0.212 0.000 0.815 238 A HN 0.744 nan 8.150 nan 0.000 0.443 239 F N -0.962 119.051 119.950 0.104 0.000 2.234 239 F HA -0.059 4.462 4.527 -0.010 0.000 0.299 239 F C 2.177 178.065 175.800 0.147 0.000 1.087 239 F CA 1.482 59.539 58.000 0.095 0.000 1.340 239 F CB -0.744 38.305 39.000 0.081 0.000 1.031 239 F HN 0.473 nan 8.300 nan 0.000 0.500 240 H N -0.255 118.985 119.070 0.283 0.000 2.353 240 H HA -0.164 4.381 4.556 -0.018 0.000 0.300 240 H C 2.285 177.777 175.328 0.272 0.000 1.090 240 H CA 2.052 58.274 56.048 0.289 0.000 1.327 240 H CB -0.036 29.847 29.762 0.202 0.000 1.383 240 H HN 0.264 nan 8.280 nan 0.000 0.508 241 Q N -0.571 119.407 119.800 0.298 0.000 2.311 241 Q HA -0.065 4.265 4.340 -0.017 0.000 0.203 241 Q C 1.994 178.055 176.000 0.102 0.000 0.954 241 Q CA 0.619 56.539 55.803 0.196 0.000 0.885 241 Q CB 0.097 28.931 28.738 0.160 0.000 0.963 241 Q HN 0.433 nan 8.270 nan 0.000 0.471 242 L N -0.244 121.024 121.223 0.074 0.000 2.141 242 L HA -0.133 4.197 4.340 -0.017 0.000 0.209 242 L C 1.972 178.847 176.870 0.008 0.000 1.094 242 L CA 1.174 56.031 54.840 0.027 0.000 0.763 242 L CB -0.365 41.699 42.059 0.008 0.000 0.908 242 L HN 0.025 nan 8.230 nan 0.000 0.437 243 V N -0.340 119.568 119.914 -0.011 0.000 2.287 243 V HA -0.376 3.734 4.120 -0.017 0.000 0.248 243 V C 2.538 178.568 176.094 -0.107 0.000 1.053 243 V CA 2.180 64.395 62.300 -0.141 0.000 1.027 243 V CB -0.698 30.941 31.823 -0.306 0.000 0.646 243 V HN 0.577 nan 8.190 nan 0.000 0.447 244 Q N -0.596 119.194 119.800 -0.015 0.000 2.061 244 Q HA -0.177 4.153 4.340 -0.017 0.000 0.204 244 Q C 2.341 178.360 176.000 0.032 0.000 0.984 244 Q CA 1.932 57.750 55.803 0.024 0.000 0.846 244 Q CB -0.416 28.374 28.738 0.086 0.000 0.902 244 Q HN 0.578 nan 8.270 nan 0.000 0.421 245 V N 1.110 121.054 119.914 0.050 0.000 2.295 245 V HA -0.257 3.853 4.120 -0.017 0.000 0.246 245 V C 2.192 178.385 176.094 0.166 0.000 1.049 245 V CA 1.589 63.943 62.300 0.089 0.000 1.024 245 V CB -0.503 31.375 31.823 0.092 0.000 0.648 245 V HN 0.314 nan 8.190 nan 0.000 0.447 246 I N -0.484 120.181 120.570 0.158 0.000 2.179 246 I HA -0.271 3.889 4.170 -0.017 0.000 0.242 246 I C 2.463 178.696 176.117 0.192 0.000 1.088 246 I CA 1.600 63.070 61.300 0.284 0.000 1.357 246 I CB -0.402 37.626 38.000 0.046 0.000 1.051 246 I HN 0.349 nan 8.210 nan 0.000 0.409 247 C N 0.237 119.563 119.300 0.043 0.000 2.446 247 C HA -0.090 4.360 4.460 -0.017 0.000 0.279 247 C C 2.745 177.738 174.990 0.005 0.000 1.366 247 C CA 0.563 59.580 59.018 -0.002 0.000 1.763 247 C CB -0.771 26.929 27.740 -0.067 0.000 1.929 247 C HN 0.431 nan 8.230 nan 0.000 0.509 248 K N 1.398 121.808 120.400 0.016 0.000 2.007 248 K HA -0.005 4.305 4.320 -0.017 0.000 0.206 248 K C 1.724 178.307 176.600 -0.028 0.000 1.047 248 K CA 1.632 57.919 56.287 0.001 0.000 0.937 248 K CB -0.543 31.963 32.500 0.011 0.000 0.718 248 K HN 0.407 nan 8.250 nan 0.000 0.438 249 L N -0.064 121.130 121.223 -0.047 0.000 2.217 249 L HA 0.045 4.375 4.340 -0.017 0.000 0.211 249 L C 2.401 179.159 176.870 -0.187 0.000 1.107 249 L CA 1.014 55.752 54.840 -0.169 0.000 0.783 249 L CB -0.623 41.223 42.059 -0.356 0.000 0.919 249 L HN 0.479 nan 8.230 nan 0.000 0.442 250 G N -0.078 108.669 108.800 -0.088 0.000 2.402 250 G HA2 -0.262 3.688 3.960 -0.017 0.000 0.216 250 G HA3 -0.262 3.688 3.960 -0.017 0.000 0.216 250 G C 1.691 176.568 174.900 -0.038 0.000 1.162 250 G CA 0.510 45.585 45.100 -0.042 0.000 0.777 250 G HN 0.242 nan 8.290 nan 0.000 0.539 251 K N 0.201 120.582 120.400 -0.031 0.000 2.097 251 K HA -0.086 4.224 4.320 -0.017 0.000 0.205 251 K C 1.711 178.290 176.600 -0.035 0.000 1.050 251 K CA 1.372 57.644 56.287 -0.025 0.000 0.938 251 K CB -0.023 32.466 32.500 -0.017 0.000 0.718 251 K HN 0.093 nan 8.250 nan 0.000 0.442 252 D N -0.238 120.133 120.400 -0.050 0.000 2.312 252 D HA -0.075 4.555 4.640 -0.017 0.000 0.211 252 D C 1.280 177.544 176.300 -0.060 0.000 0.964 252 D CA 1.015 54.984 54.000 -0.053 0.000 0.877 252 D CB 0.304 41.067 40.800 -0.061 0.000 0.924 252 D HN 0.261 nan 8.370 nan 0.000 0.515 253 S N -0.789 114.868 115.700 -0.072 0.000 2.629 253 S HA 0.059 4.519 4.470 -0.017 0.000 0.236 253 S C 0.381 174.954 174.600 -0.045 0.000 1.010 253 S CA -0.535 57.624 58.200 -0.069 0.000 0.981 253 S CB 0.080 63.216 63.200 -0.106 0.000 0.919 253 S HN -0.017 nan 8.310 nan 0.000 0.514 254 N N 1.972 120.652 118.700 -0.034 0.000 2.721 254 N HA -0.142 4.588 4.740 -0.017 0.000 0.249 254 N C 0.328 175.832 175.510 -0.011 0.000 1.072 254 N CA 1.171 54.209 53.050 -0.019 0.000 0.710 254 N CB -1.870 36.608 38.487 -0.017 0.000 0.993 254 N HN 0.831 nan 8.380 nan 0.000 0.547 255 S N -1.847 113.848 115.700 -0.010 0.000 2.602 255 S HA 0.303 4.763 4.470 -0.017 0.000 0.240 255 S C 1.497 176.120 174.600 0.037 0.000 0.992 255 S CA -0.605 57.602 58.200 0.012 0.000 0.971 255 S CB 0.199 63.403 63.200 0.007 0.000 0.855 255 S HN 0.300 nan 8.310 nan 0.000 0.481 256 L N 0.939 122.179 121.223 0.028 0.000 2.191 256 L HA -0.078 4.252 4.340 -0.017 0.000 0.212 256 L C 1.714 178.627 176.870 0.072 0.000 1.103 256 L CA 1.290 56.157 54.840 0.045 0.000 0.769 256 L CB -0.534 41.540 42.059 0.024 0.000 0.908 256 L HN 0.256 nan 8.230 nan 0.000 0.438 257 D N -0.086 120.343 120.400 0.047 0.000 2.149 257 D HA -0.127 4.503 4.640 -0.017 0.000 0.201 257 D C 2.112 178.462 176.300 0.084 0.000 0.972 257 D CA 0.964 54.991 54.000 0.045 0.000 0.835 257 D CB 0.068 40.870 40.800 0.004 0.000 0.966 257 D HN 0.244 nan 8.370 nan 0.000 0.476 258 I N 0.139 120.753 120.570 0.074 0.000 2.761 258 I HA -0.093 4.067 4.170 -0.017 0.000 0.261 258 I C 1.654 177.836 176.117 0.108 0.000 1.198 258 I CA 0.565 61.914 61.300 0.081 0.000 1.482 258 I CB 0.246 38.283 38.000 0.063 0.000 1.100 258 I HN -0.043 nan 8.210 nan 0.000 0.445 259 I N -0.301 120.342 120.570 0.121 0.000 2.277 259 I HA -0.299 3.861 4.170 -0.017 0.000 0.243 259 I C 2.423 178.629 176.117 0.148 0.000 1.094 259 I CA 1.284 62.659 61.300 0.125 0.000 1.393 259 I CB -0.549 37.518 38.000 0.111 0.000 1.078 259 I HN 0.254 nan 8.210 nan 0.000 0.417 260 H N 1.075 120.182 119.070 0.062 0.000 2.319 260 H HA -0.224 4.323 4.556 -0.015 0.000 0.297 260 H C 2.242 177.633 175.328 0.105 0.000 1.097 260 H CA 2.074 58.174 56.048 0.087 0.000 1.285 260 H CB 0.073 29.866 29.762 0.051 0.000 1.368 260 H HN 0.329 nan 8.280 nan 0.000 0.495 261 A N 0.583 123.564 122.820 0.268 0.000 1.883 261 A HA -0.210 4.100 4.320 -0.017 0.000 0.217 261 A C 2.239 179.878 177.584 0.092 0.000 1.186 261 A CA 1.958 54.097 52.037 0.170 0.000 0.624 261 A CB -0.512 18.556 19.000 0.114 0.000 0.822 261 A HN 0.680 nan 8.150 nan 0.000 0.444 262 E N -1.772 118.483 120.200 0.091 0.000 2.152 262 E HA -0.110 4.230 4.350 -0.017 0.000 0.192 262 E C 1.722 178.348 176.600 0.044 0.000 0.983 262 E CA 1.012 57.446 56.400 0.057 0.000 0.818 262 E CB -0.192 29.547 29.700 0.065 0.000 0.758 262 E HN 0.697 nan 8.360 nan 0.000 0.467 263 F N 1.724 121.618 119.950 -0.093 0.000 2.163 263 F HA -0.147 4.376 4.527 -0.008 0.000 0.297 263 F C 2.233 177.909 175.800 -0.206 0.000 1.094 263 F CA 1.199 59.101 58.000 -0.163 0.000 1.290 263 F CB 0.187 39.065 39.000 -0.204 0.000 1.017 263 F HN -0.118 nan 8.300 nan 0.000 0.483 264 Q N 0.168 119.844 119.800 -0.206 0.000 2.187 264 Q HA 0.020 4.350 4.340 -0.017 0.000 0.199 264 Q C 2.417 178.296 176.000 -0.202 0.000 0.957 264 Q CA 1.254 56.895 55.803 -0.269 0.000 0.857 264 Q CB -0.748 27.924 28.738 -0.111 0.000 0.929 264 Q HN 0.516 nan 8.270 nan 0.000 0.453 265 A N -0.045 122.704 122.820 -0.120 0.000 1.970 265 A HA -0.052 4.257 4.320 -0.017 0.000 0.216 265 A C 2.371 179.882 177.584 -0.122 0.000 1.170 265 A CA 1.364 53.349 52.037 -0.087 0.000 0.645 265 A CB -0.376 18.603 19.000 -0.035 0.000 0.816 265 A HN 0.267 nan 8.150 nan 0.000 0.447 266 S N -0.437 115.167 115.700 -0.160 0.000 2.383 266 S HA -0.051 4.408 4.470 -0.017 0.000 0.227 266 S C 1.859 176.329 174.600 -0.217 0.000 1.026 266 S CA 1.212 59.312 58.200 -0.165 0.000 0.981 266 S CB -0.413 62.692 63.200 -0.157 0.000 0.818 266 S HN 0.514 nan 8.310 nan 0.000 0.472 267 L N 0.854 121.876 121.223 -0.335 0.000 2.056 267 L HA -0.048 4.282 4.340 -0.017 0.000 0.207 267 L C 2.674 179.430 176.870 -0.189 0.000 1.078 267 L CA 1.213 55.860 54.840 -0.322 0.000 0.749 267 L CB -0.513 41.252 42.059 -0.491 0.000 0.901 267 L HN 0.329 nan 8.230 nan 0.000 0.433 268 A N -0.784 121.941 122.820 -0.159 0.000 2.121 268 A HA -0.199 4.111 4.320 -0.017 0.000 0.218 268 A C 2.141 179.678 177.584 -0.078 0.000 1.154 268 A CA 1.320 53.299 52.037 -0.096 0.000 0.679 268 A CB -0.352 18.604 19.000 -0.075 0.000 0.795 268 A HN 0.443 nan 8.150 nan 0.000 0.458 269 E N -1.560 118.587 120.200 -0.089 0.000 2.442 269 E HA 0.242 4.582 4.350 -0.017 0.000 0.195 269 E C 1.000 177.560 176.600 -0.066 0.000 1.030 269 E CA 0.499 56.858 56.400 -0.069 0.000 0.869 269 E CB -0.010 29.649 29.700 -0.068 0.000 0.857 269 E HN 0.659 nan 8.360 nan 0.000 0.505 270 G N 1.365 110.117 108.800 -0.080 0.000 2.143 270 G HA2 -0.159 3.791 3.960 -0.017 0.000 0.175 270 G HA3 -0.159 3.791 3.960 -0.017 0.000 0.175 270 G C -0.614 174.237 174.900 -0.081 0.000 1.004 270 G CA -0.060 44.998 45.100 -0.071 0.000 0.671 270 G HN 0.200 nan 8.290 nan 0.000 0.512 271 D N 1.107 121.443 120.400 -0.107 0.000 2.283 271 D HA 0.574 5.204 4.640 -0.017 0.000 0.248 271 D C 1.053 177.273 176.300 -0.135 0.000 1.072 271 D CA 0.515 54.446 54.000 -0.116 0.000 0.929 271 D CB 1.392 42.114 40.800 -0.129 0.000 1.182 271 D HN 0.432 nan 8.370 nan 0.000 0.433 272 S N 1.059 116.684 115.700 -0.124 0.000 2.592 272 S HA 0.231 4.691 4.470 -0.017 0.000 0.271 272 S C -1.863 172.641 174.600 -0.160 0.000 1.326 272 S CA -0.965 57.155 58.200 -0.133 0.000 1.024 272 S CB 1.324 64.443 63.200 -0.135 0.000 0.921 272 S HN 0.172 nan 8.310 nan 0.000 0.527 273 P HA -0.117 nan 4.420 nan 0.000 0.218 273 P C 1.225 178.498 177.300 -0.046 0.000 1.148 273 P CA 1.204 64.266 63.100 -0.064 0.000 0.822 273 P CB 0.017 31.763 31.700 0.076 0.000 0.784 274 Q N -1.320 118.322 119.800 -0.263 0.000 2.046 274 Q HA -0.141 4.189 4.340 -0.017 0.000 0.200 274 Q C 2.385 178.241 176.000 -0.240 0.000 0.975 274 Q CA 1.473 56.926 55.803 -0.584 0.000 0.836 274 Q CB -1.636 26.346 28.738 -1.259 0.000 0.896 274 Q HN 0.257 nan 8.270 nan 0.000 0.428 275 C N 0.362 119.557 119.300 -0.174 0.000 2.413 275 C HA -0.076 4.374 4.460 -0.017 0.000 0.277 275 C C 2.712 177.680 174.990 -0.037 0.000 1.265 275 C CA 1.045 60.018 59.018 -0.075 0.000 1.752 275 C CB -1.155 26.534 27.740 -0.084 0.000 1.998 275 C HN 0.581 nan 8.230 nan 0.000 0.489 276 A N 0.122 122.914 122.820 -0.047 0.000 1.969 276 A HA 0.001 4.311 4.320 -0.017 0.000 0.218 276 A C 2.202 179.844 177.584 0.096 0.000 1.169 276 A CA 1.653 53.684 52.037 -0.010 0.000 0.635 276 A CB -0.583 18.341 19.000 -0.127 0.000 0.810 276 A HN 0.686 nan 8.150 nan 0.000 0.445 277 L N -0.380 120.919 121.223 0.126 0.000 2.072 277 L HA -0.126 4.203 4.340 -0.017 0.000 0.205 277 L C 2.287 179.164 176.870 0.011 0.000 1.079 277 L CA 0.538 55.432 54.840 0.089 0.000 0.752 277 L CB -0.458 41.691 42.059 0.151 0.000 0.906 277 L HN 0.277 nan 8.230 nan 0.000 0.436 278 I N -0.217 120.388 120.570 0.060 0.000 2.226 278 I HA -0.277 3.883 4.170 -0.017 0.000 0.245 278 I C 2.530 178.620 176.117 -0.045 0.000 1.100 278 I CA 1.420 62.729 61.300 0.016 0.000 1.374 278 I CB -1.114 36.925 38.000 0.065 0.000 1.057 278 I HN 0.303 nan 8.210 nan 0.000 0.413 279 Q N 0.791 120.574 119.800 -0.028 0.000 2.124 279 Q HA -0.092 4.238 4.340 -0.017 0.000 0.202 279 Q C 2.248 178.215 176.000 -0.055 0.000 0.977 279 Q CA 1.352 57.135 55.803 -0.033 0.000 0.850 279 Q CB -0.258 28.467 28.738 -0.021 0.000 0.901 279 Q HN 0.485 nan 8.270 nan 0.000 0.429 280 I N -0.156 120.365 120.570 -0.082 0.000 2.163 280 I HA -0.331 3.829 4.170 -0.017 0.000 0.243 280 I C 2.214 178.141 176.117 -0.316 0.000 1.085 280 I CA 1.773 62.992 61.300 -0.136 0.000 1.347 280 I CB -0.566 37.349 38.000 -0.142 0.000 1.044 280 I HN 0.393 nan 8.210 nan 0.000 0.408 281 T N -1.817 112.451 114.554 -0.477 0.000 2.915 281 T HA -0.152 4.188 4.350 -0.017 0.000 0.269 281 T C 1.747 176.357 174.700 -0.149 0.000 1.071 281 T CA 1.022 62.765 62.100 -0.595 0.000 1.132 281 T CB -0.221 68.383 68.868 -0.441 0.000 0.878 281 T HN 0.314 nan 8.240 nan 0.000 0.479 282 K N 0.048 120.399 120.400 -0.080 0.000 2.314 282 K HA 0.248 4.558 4.320 -0.017 0.000 0.198 282 K C 2.511 179.129 176.600 0.030 0.000 1.045 282 K CA 0.296 56.581 56.287 -0.005 0.000 0.988 282 K CB 0.230 32.724 32.500 -0.011 0.000 0.783 282 K HN 0.292 nan 8.250 nan 0.000 0.484 283 R N -0.091 120.429 120.500 0.033 0.000 2.257 283 R HA 0.150 4.480 4.340 -0.017 0.000 0.195 283 R C 0.011 176.371 176.300 0.099 0.000 0.921 283 R CA -0.034 56.099 56.100 0.054 0.000 1.069 283 R CB 0.794 31.114 30.300 0.034 0.000 1.115 283 R HN -0.137 nan 8.270 nan 0.000 0.571 284 V N 3.851 123.864 119.914 0.165 0.000 2.470 284 V HA 0.068 4.178 4.120 -0.017 0.000 0.276 284 V C -1.588 174.657 176.094 0.252 0.000 1.040 284 V CA -1.022 61.423 62.300 0.243 0.000 1.008 284 V CB 1.268 33.324 31.823 0.387 0.000 0.990 284 V HN 0.040 nan 8.190 nan 0.000 0.477 285 P HA -0.198 nan 4.420 nan 0.000 0.217 285 P C 1.644 178.954 177.300 0.017 0.000 1.151 285 P CA 1.092 64.230 63.100 0.063 0.000 0.849 285 P CB 0.178 31.895 31.700 0.029 0.000 0.787 286 I N -2.214 118.311 120.570 -0.075 0.000 2.756 286 I HA -0.119 4.041 4.170 -0.017 0.000 0.262 286 I C 1.281 177.203 176.117 -0.324 0.000 1.225 286 I CA 1.086 62.238 61.300 -0.246 0.000 1.472 286 I CB -0.659 37.109 38.000 -0.386 0.000 1.094 286 I HN -0.197 nan 8.210 nan 0.000 0.454 287 F N -0.360 119.596 119.950 0.010 0.000 2.797 287 F HA 0.207 4.725 4.527 -0.015 0.000 0.302 287 F C 1.269 177.080 175.800 0.017 0.000 1.130 287 F CA -0.152 57.856 58.000 0.014 0.000 1.387 287 F CB -0.620 38.390 39.000 0.016 0.000 1.107 287 F HN -0.015 nan 8.300 nan 0.000 0.577 288 Q N 0.987 120.864 119.800 0.128 0.000 2.297 288 Q HA 0.059 4.389 4.340 -0.017 0.000 0.267 288 Q C 0.363 176.398 176.000 0.058 0.000 1.006 288 Q CA 0.489 56.344 55.803 0.087 0.000 0.896 288 Q CB 0.084 28.856 28.738 0.057 0.000 1.186 288 Q HN 0.183 nan 8.270 nan 0.000 0.392 289 D N 1.128 121.565 120.400 0.063 0.000 3.070 289 D HA -0.241 4.389 4.640 -0.017 0.000 0.220 289 D C -0.871 175.456 176.300 0.046 0.000 1.176 289 D CA 1.337 55.365 54.000 0.047 0.000 0.924 289 D CB -1.201 39.614 40.800 0.026 0.000 1.124 289 D HN 0.636 nan 8.370 nan 0.000 0.411 290 A N -0.026 122.835 122.820 0.069 0.000 2.451 290 A HA 0.571 4.881 4.320 -0.017 0.000 0.266 290 A C 0.872 178.501 177.584 0.076 0.000 1.119 290 A CA 0.477 52.550 52.037 0.061 0.000 0.786 290 A CB 0.511 19.558 19.000 0.079 0.000 1.061 290 A HN 0.392 nan 8.150 nan 0.000 0.503 291 A N 4.884 127.726 122.820 0.038 0.000 2.371 291 A HA 0.639 4.949 4.320 -0.017 0.000 0.257 291 A C -2.335 175.268 177.584 0.032 0.000 1.089 291 A CA -1.410 50.641 52.037 0.023 0.000 0.794 291 A CB -0.292 18.702 19.000 -0.010 0.000 1.029 291 A HN 0.641 nan 8.150 nan 0.000 0.488 292 P HA 0.291 nan 4.420 nan 0.000 0.271 292 P C -2.512 174.767 177.300 -0.036 0.000 1.218 292 P CA -0.916 62.196 63.100 0.019 0.000 0.780 292 P CB -0.280 31.438 31.700 0.030 0.000 0.901 293 P HA 0.018 nan 4.420 nan 0.000 0.267 293 P C -0.742 176.469 177.300 -0.149 0.000 1.200 293 P CA 0.220 63.275 63.100 -0.075 0.000 0.772 293 P CB 0.275 31.937 31.700 -0.063 0.000 0.855 294 V N 4.864 124.687 119.914 -0.153 0.000 2.364 294 V HA 0.214 4.323 4.120 -0.017 0.000 0.272 294 V C 0.336 176.248 176.094 -0.304 0.000 1.036 294 V CA -0.368 61.774 62.300 -0.265 0.000 0.880 294 V CB 0.585 32.242 31.823 -0.276 0.000 0.991 294 V HN 0.356 nan 8.190 nan 0.000 0.460 295 I N 4.669 125.021 120.570 -0.362 0.000 2.307 295 I HA 0.342 4.502 4.170 -0.017 0.000 0.289 295 I C 0.000 176.016 176.117 -0.168 0.000 1.021 295 I CA -0.438 60.727 61.300 -0.226 0.000 1.224 295 I CB 0.675 38.502 38.000 -0.289 0.000 1.376 295 I HN 0.627 nan 8.210 nan 0.000 0.470 296 H N 6.659 125.751 119.070 0.036 0.000 2.723 296 H HA 0.511 5.057 4.556 -0.017 0.000 0.294 296 H C -0.047 175.334 175.328 0.087 0.000 1.079 296 H CA -0.160 55.922 56.048 0.057 0.000 1.411 296 H CB 0.680 30.460 29.762 0.030 0.000 1.439 296 H HN 0.535 nan 8.280 nan 0.000 0.474 297 I N -1.150 119.535 120.570 0.191 0.000 3.042 297 I HA 0.456 4.616 4.170 -0.017 0.000 0.310 297 I C 1.100 177.278 176.117 0.101 0.000 1.117 297 I CA -1.232 60.156 61.300 0.145 0.000 1.003 297 I CB 2.093 40.186 38.000 0.155 0.000 1.228 297 I HN 0.339 nan 8.210 nan 0.000 0.443 298 R N 1.324 121.864 120.500 0.066 0.000 2.051 298 R HA 0.160 4.490 4.340 -0.017 0.000 0.225 298 R C 0.525 176.843 176.300 0.030 0.000 1.155 298 R CA 1.512 57.639 56.100 0.045 0.000 0.945 298 R CB 0.030 30.349 30.300 0.031 0.000 0.840 298 R HN 0.941 nan 8.270 nan 0.000 0.432 299 S N -1.629 114.079 115.700 0.013 0.000 2.709 299 S HA 0.367 4.826 4.470 -0.017 0.000 0.302 299 S C 0.509 175.090 174.600 -0.032 0.000 1.127 299 S CA -1.027 57.170 58.200 -0.005 0.000 0.905 299 S CB 1.848 65.044 63.200 -0.008 0.000 1.151 299 S HN 0.239 nan 8.310 nan 0.000 0.510 300 R N 0.172 120.644 120.500 -0.047 0.000 2.096 300 R HA 0.011 4.341 4.340 -0.017 0.000 0.235 300 R C 2.015 178.252 176.300 -0.105 0.000 1.127 300 R CA 1.301 57.347 56.100 -0.091 0.000 0.968 300 R CB -0.937 29.320 30.300 -0.071 0.000 0.861 300 R HN 0.859 nan 8.270 nan 0.000 0.440 301 G N 0.626 109.387 108.800 -0.065 0.000 2.916 301 G HA2 -0.150 3.800 3.960 -0.017 0.000 0.205 301 G HA3 -0.150 3.800 3.960 -0.017 0.000 0.205 301 G C 0.310 175.177 174.900 -0.055 0.000 1.163 301 G CA 0.341 45.407 45.100 -0.056 0.000 0.821 301 G HN 0.238 nan 8.290 nan 0.000 0.515 302 D N -0.030 120.329 120.400 -0.068 0.000 2.392 302 D HA 0.091 4.721 4.640 -0.017 0.000 0.206 302 D C 1.080 177.333 176.300 -0.079 0.000 1.046 302 D CA -0.201 53.771 54.000 -0.047 0.000 0.865 302 D CB 0.615 41.407 40.800 -0.013 0.000 0.969 302 D HN 0.294 nan 8.370 nan 0.000 0.509 303 I N 3.287 123.744 120.570 -0.187 0.000 2.517 303 I HA 0.082 4.242 4.170 -0.017 0.000 0.285 303 I C -1.918 174.110 176.117 -0.148 0.000 1.106 303 I CA -1.403 59.712 61.300 -0.308 0.000 1.402 303 I CB 0.326 37.937 38.000 -0.649 0.000 1.399 303 I HN -0.248 nan 8.210 nan 0.000 0.535 304 P HA 0.338 nan 4.420 nan 0.000 0.278 304 P C -0.470 176.824 177.300 -0.010 0.000 1.238 304 P CA -0.430 62.662 63.100 -0.013 0.000 0.794 304 P CB 0.641 32.360 31.700 0.031 0.000 0.955 311 L N 3.461 124.739 121.223 0.090 0.000 2.295 311 L HA 0.540 4.869 4.340 -0.017 0.000 0.288 311 L C 0.197 177.150 176.870 0.137 0.000 1.079 311 L CA -0.358 54.562 54.840 0.133 0.000 0.830 311 L CB 0.604 42.703 42.059 0.067 0.000 1.200 311 L HN 0.329 nan 8.230 nan 0.000 0.438 312 R N 3.183 123.818 120.500 0.225 0.000 2.856 312 R HA 0.580 4.910 4.340 -0.017 0.000 0.258 312 R C -2.405 173.985 176.300 0.149 0.000 1.066 312 R CA -2.345 53.883 56.100 0.214 0.000 1.045 312 R CB 0.886 31.389 30.300 0.339 0.000 1.178 312 R HN 0.170 nan 8.270 nan 0.000 0.499 313 P HA 0.021 nan 4.420 nan 0.000 0.267 313 P C -0.571 176.690 177.300 -0.065 0.000 1.200 313 P CA -0.087 63.027 63.100 0.023 0.000 0.772 313 P CB 0.438 32.158 31.700 0.033 0.000 0.855 314 V N 4.673 124.486 119.914 -0.168 0.000 2.407 314 V HA 0.276 4.386 4.120 -0.017 0.000 0.278 314 V C -1.513 174.418 176.094 -0.271 0.000 1.037 314 V CA -1.500 60.578 62.300 -0.371 0.000 0.900 314 V CB 0.521 32.150 31.823 -0.323 0.000 0.983 314 V HN 0.631 nan 8.190 nan 0.000 0.459 315 P HA 0.202 nan 4.420 nan 0.000 0.271 315 P C -1.961 175.245 177.300 -0.156 0.000 1.233 315 P CA -1.225 61.779 63.100 -0.159 0.000 0.789 315 P CB 0.080 31.721 31.700 -0.098 0.000 0.951 316 P HA -0.120 nan 4.420 nan 0.000 0.216 316 P C 0.624 177.875 177.300 -0.081 0.000 1.153 316 P CA 1.491 64.549 63.100 -0.069 0.000 0.858 316 P CB 0.153 31.831 31.700 -0.036 0.000 0.789 317 S N -0.449 115.204 115.700 -0.079 0.000 2.279 317 S HA 0.439 4.899 4.470 -0.017 0.000 0.176 317 S C -2.840 171.712 174.600 -0.080 0.000 1.554 317 S CA -1.469 56.689 58.200 -0.070 0.000 1.242 317 S CB 0.079 63.260 63.200 -0.032 0.000 1.163 317 S HN -0.173 nan 8.310 nan 0.000 0.449 318 P HA 0.303 nan 4.420 nan 0.000 0.271 318 P C -0.826 176.460 177.300 -0.024 0.000 1.216 318 P CA -0.240 62.730 63.100 -0.217 0.000 0.771 318 P CB 0.478 31.890 31.700 -0.480 0.000 0.864 319 K N 2.859 123.337 120.400 0.130 0.000 2.316 319 K HA 0.363 4.672 4.320 -0.017 0.000 0.251 319 K C 1.232 177.976 176.600 0.240 0.000 0.934 319 K CA -0.873 55.508 56.287 0.157 0.000 0.802 319 K CB 1.823 34.403 32.500 0.133 0.000 1.171 319 K HN 0.277 nan 8.250 nan 0.000 0.426 320 I N 1.013 121.693 120.570 0.184 0.000 2.208 320 I HA -0.332 3.828 4.170 -0.017 0.000 0.245 320 I C 1.532 177.707 176.117 0.096 0.000 1.097 320 I CA 1.748 63.145 61.300 0.163 0.000 1.363 320 I CB -0.190 37.917 38.000 0.177 0.000 1.051 320 I HN 0.658 nan 8.210 nan 0.000 0.413 321 D N 0.750 121.207 120.400 0.094 0.000 2.371 321 D HA -0.156 4.474 4.640 -0.017 0.000 0.221 321 D C 1.674 177.992 176.300 0.031 0.000 0.986 321 D CA 0.727 54.750 54.000 0.039 0.000 0.899 321 D CB -0.395 40.439 40.800 0.056 0.000 0.902 321 D HN 0.307 nan 8.370 nan 0.000 0.530 322 R N -0.326 120.219 120.500 0.075 0.000 2.466 322 R HA 0.347 4.677 4.340 -0.017 0.000 0.279 322 R C 0.703 176.925 176.300 -0.130 0.000 0.976 322 R CA 0.344 56.474 56.100 0.051 0.000 1.081 322 R CB 0.442 30.848 30.300 0.177 0.000 1.215 322 R HN 0.256 nan 8.270 nan 0.000 0.546 323 G N 0.749 109.442 108.800 -0.177 0.000 2.164 323 G HA2 -0.213 3.737 3.960 -0.017 0.000 0.212 323 G HA3 -0.213 3.737 3.960 -0.017 0.000 0.212 323 G C -0.813 173.729 174.900 -0.597 0.000 1.031 323 G CA -0.551 44.319 45.100 -0.383 0.000 0.730 323 G HN 0.300 nan 8.290 nan 0.000 0.501 324 W N -0.409 120.862 121.300 -0.049 0.000 2.475 324 W HA 0.586 5.238 4.660 -0.014 0.000 0.320 324 W C 0.984 177.467 176.519 -0.060 0.000 1.022 324 W CA -1.040 56.275 57.345 -0.050 0.000 1.240 324 W CB 1.556 30.997 29.460 -0.031 0.000 1.328 324 W HN -0.022 nan 8.180 nan 0.000 0.439 325 V N 2.225 122.212 119.914 0.122 0.000 2.302 325 V HA -0.132 3.978 4.120 -0.017 0.000 0.243 325 V C 0.957 177.073 176.094 0.038 0.000 1.036 325 V CA 1.391 63.713 62.300 0.038 0.000 1.020 325 V CB -0.517 31.291 31.823 -0.025 0.000 0.657 325 V HN 0.764 nan 8.190 nan 0.000 0.453 326 C N -2.388 116.925 119.300 0.021 0.000 3.332 326 C HA 0.818 5.268 4.460 -0.017 0.000 0.329 326 C C -0.889 174.010 174.990 -0.152 0.000 1.434 326 C CA -0.868 58.083 59.018 -0.112 0.000 1.314 326 C CB 1.376 28.960 27.740 -0.259 0.000 1.664 326 C HN -0.003 nan 8.230 nan 0.000 0.457 327 V N 1.277 121.022 119.914 -0.281 0.000 2.588 327 V HA 0.534 4.644 4.120 -0.017 0.000 0.304 327 V C -0.965 174.895 176.094 -0.390 0.000 1.042 327 V CA -0.052 62.101 62.300 -0.246 0.000 0.877 327 V CB 1.513 33.218 31.823 -0.196 0.000 0.996 327 V HN 0.753 nan 8.190 nan 0.000 0.425 328 F N 3.065 122.974 119.950 -0.069 0.000 2.405 328 F HA 0.545 5.061 4.527 -0.018 0.000 0.355 328 F C 0.358 176.100 175.800 -0.096 0.000 1.121 328 F CA -0.296 57.660 58.000 -0.074 0.000 1.112 328 F CB 1.512 40.494 39.000 -0.030 0.000 1.126 328 F HN 0.439 nan 8.300 nan 0.000 0.481 329 Q N 3.864 123.667 119.800 0.004 0.000 2.372 329 Q HA 0.494 4.824 4.340 -0.017 0.000 0.259 329 Q C -1.326 174.711 176.000 0.062 0.000 0.993 329 Q CA -0.556 55.232 55.803 -0.026 0.000 0.854 329 Q CB 0.889 29.519 28.738 -0.180 0.000 1.231 329 Q HN 0.589 nan 8.270 nan 0.000 0.462 330 L N 2.950 124.212 121.223 0.066 0.000 2.453 330 L HA 0.186 4.516 4.340 -0.017 0.000 0.261 330 L C 1.232 178.143 176.870 0.069 0.000 1.179 330 L CA 0.242 55.121 54.840 0.065 0.000 0.813 330 L CB 0.714 42.797 42.059 0.040 0.000 1.110 330 L HN 0.731 nan 8.230 nan 0.000 0.466 331 Q N 0.504 120.340 119.800 0.060 0.000 2.364 331 Q HA -0.148 4.182 4.340 -0.017 0.000 0.207 331 Q C 0.660 176.682 176.000 0.037 0.000 0.970 331 Q CA 1.338 57.173 55.803 0.052 0.000 0.888 331 Q CB -0.065 28.698 28.738 0.041 0.000 0.951 331 Q HN 0.753 nan 8.270 nan 0.000 0.469 332 D N -3.028 117.390 120.400 0.030 0.000 2.340 332 D HA 0.214 4.843 4.640 -0.017 0.000 0.217 332 D C 0.995 177.307 176.300 0.020 0.000 1.081 332 D CA 0.558 54.571 54.000 0.021 0.000 0.842 332 D CB 0.147 40.955 40.800 0.014 0.000 0.934 332 D HN 0.202 nan 8.370 nan 0.000 0.511 333 G N 0.008 108.825 108.800 0.028 0.000 2.213 333 G HA2 -0.295 3.655 3.960 -0.017 0.000 0.236 333 G HA3 -0.295 3.655 3.960 -0.017 0.000 0.236 333 G C 0.215 175.124 174.900 0.015 0.000 0.991 333 G CA -0.146 44.968 45.100 0.023 0.000 0.629 333 G HN 0.413 nan 8.290 nan 0.000 0.517 334 K N 1.729 122.138 120.400 0.015 0.000 2.326 334 K HA 0.485 4.795 4.320 -0.017 0.000 0.275 334 K C 0.395 177.001 176.600 0.010 0.000 1.018 334 K CA 0.831 57.123 56.287 0.008 0.000 0.962 334 K CB 0.648 33.153 32.500 0.009 0.000 0.953 334 K HN 0.378 nan 8.250 nan 0.000 0.475 335 T N 0.189 114.741 114.554 -0.004 0.000 2.841 335 T HA 0.583 4.923 4.350 -0.017 0.000 0.283 335 T C -0.421 174.280 174.700 0.001 0.000 1.000 335 T CA -1.004 61.090 62.100 -0.009 0.000 0.977 335 T CB 0.701 69.536 68.868 -0.055 0.000 0.979 335 T HN 0.290 nan 8.240 nan 0.000 0.446 336 L N 2.233 123.490 121.223 0.057 0.000 2.362 336 L HA 0.738 5.068 4.340 -0.017 0.000 0.275 336 L C 0.599 177.554 176.870 0.142 0.000 0.998 336 L CA -0.971 53.925 54.840 0.093 0.000 0.820 336 L CB 2.177 44.306 42.059 0.117 0.000 1.270 336 L HN 0.998 nan 8.230 nan 0.000 0.415 337 G N 2.582 111.435 108.800 0.087 0.000 2.343 337 G HA2 0.516 4.466 3.960 -0.017 0.000 0.319 337 G HA3 0.516 4.466 3.960 -0.017 0.000 0.319 337 G C -1.172 173.986 174.900 0.429 0.000 1.126 337 G CA -0.481 44.692 45.100 0.122 0.000 0.889 337 G HN 0.393 nan 8.290 nan 0.000 0.457 338 L N 3.363 124.821 121.223 0.392 0.000 2.283 338 L HA 0.669 4.999 4.340 -0.017 0.000 0.287 338 L C 0.775 177.810 176.870 0.275 0.000 1.073 338 L CA -0.571 54.466 54.840 0.329 0.000 0.822 338 L CB 0.221 42.452 42.059 0.288 0.000 1.186 338 L HN 0.626 nan 8.230 nan 0.000 0.436 339 A N 5.629 128.511 122.820 0.102 0.000 2.332 339 A HA 0.497 4.807 4.320 -0.017 0.000 0.258 339 A C 0.549 177.978 177.584 -0.257 0.000 1.087 339 A CA -0.408 51.471 52.037 -0.262 0.000 0.802 339 A CB 0.008 18.758 19.000 -0.417 0.000 1.042 339 A HN 0.895 nan 8.150 nan 0.000 0.489 340 I N 0.000 120.338 120.570 -0.387 0.000 2.984 340 I HA 0.000 4.160 4.170 -0.017 0.000 0.288 340 I CA 0.000 60.964 61.300 -0.559 0.000 1.566 340 I CB 0.000 37.674 38.000 -0.543 0.000 1.214 340 I HN 0.000 nan 8.210 nan 0.000 0.494