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 3co2_1_A DATA FIRST_RESID 221 DATA SEQUENCE GDFVRNWQLV AAVPLFQKLG PAVLVEIVRA LRARTVPAGA VICRIGEPGD DATA SEQUENCE RMFFVVEGSV SVATPNPVEL GPGAFFGEMA LISGEPWSAT VSAATTVSLL DATA SEQUENCE SLHSADFQML CSSSPEIAEI FRKTAL 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 221 G HA2 0.000 nan 3.960 nan 0.000 0.244 221 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 221 G C 0.000 174.957 174.900 0.095 0.000 0.946 221 G CA 0.000 45.143 45.100 0.071 0.000 0.502 222 D N 0.478 120.941 120.400 0.106 0.000 2.178 222 D HA 0.041 4.682 4.640 0.001 0.000 0.202 222 D C 1.931 178.297 176.300 0.111 0.000 0.974 222 D CA 0.504 54.559 54.000 0.092 0.000 0.841 222 D CB -0.065 40.781 40.800 0.077 0.000 0.953 222 D HN 0.208 nan 8.370 nan 0.000 0.478 223 F N 1.261 121.226 119.950 0.025 0.000 2.069 223 F HA -0.254 4.274 4.527 0.001 0.000 0.298 223 F C 2.397 178.243 175.800 0.077 0.000 1.113 223 F CA 1.114 59.139 58.000 0.041 0.000 1.214 223 F CB -0.252 38.765 39.000 0.028 0.000 0.978 223 F HN -0.209 nan 8.300 nan 0.000 0.474 224 V N 0.636 120.709 119.914 0.265 0.000 2.332 224 V HA -0.311 3.809 4.120 0.001 0.000 0.248 224 V C 2.608 178.790 176.094 0.147 0.000 1.055 224 V CA 2.112 64.516 62.300 0.174 0.000 1.038 224 V CB -0.730 31.143 31.823 0.083 0.000 0.651 224 V HN 0.296 nan 8.190 nan 0.000 0.450 225 R N 0.496 121.053 120.500 0.095 0.000 2.096 225 R HA -0.167 4.174 4.340 0.001 0.000 0.235 225 R C 1.985 178.298 176.300 0.022 0.000 1.127 225 R CA 1.906 58.043 56.100 0.062 0.000 0.968 225 R CB -0.466 29.862 30.300 0.046 0.000 0.861 225 R HN 0.539 nan 8.270 nan 0.000 0.440 226 N N -0.330 118.348 118.700 -0.038 0.000 2.250 226 N HA -0.146 4.595 4.740 0.001 0.000 0.181 226 N C 1.282 176.687 175.510 -0.175 0.000 1.017 226 N CA 0.954 53.901 53.050 -0.171 0.000 0.866 226 N CB -0.614 37.696 38.487 -0.296 0.000 0.985 226 N HN 0.257 nan 8.380 nan 0.000 0.429 227 W N 2.265 123.421 121.300 -0.241 0.000 2.317 227 W HA -0.303 4.358 4.660 0.001 0.000 0.318 227 W C 2.937 179.392 176.519 -0.108 0.000 1.227 227 W CA 3.356 60.601 57.345 -0.167 0.000 1.269 227 W CB -0.580 28.849 29.460 -0.053 0.000 1.155 227 W HN 0.206 nan 8.180 nan 0.000 0.484 228 Q N -0.440 119.516 119.800 0.260 0.000 2.167 228 Q HA -0.130 4.211 4.340 0.001 0.000 0.202 228 Q C 1.807 177.825 176.000 0.030 0.000 0.970 228 Q CA 1.757 57.673 55.803 0.188 0.000 0.855 228 Q CB -1.034 27.823 28.738 0.199 0.000 0.911 228 Q HN 0.420 nan 8.270 nan 0.000 0.438 229 L N 0.003 121.211 121.223 -0.026 0.000 1.994 229 L HA -0.115 4.226 4.340 0.001 0.000 0.208 229 L C 2.611 179.405 176.870 -0.128 0.000 1.071 229 L CA 1.568 56.380 54.840 -0.048 0.000 0.745 229 L CB -0.580 41.418 42.059 -0.102 0.000 0.892 229 L HN 0.351 nan 8.230 nan 0.000 0.431 230 V N -0.575 119.147 119.914 -0.319 0.000 2.358 230 V HA -0.238 3.883 4.120 0.001 0.000 0.246 230 V C 2.544 178.546 176.094 -0.153 0.000 1.047 230 V CA 1.470 63.584 62.300 -0.309 0.000 1.035 230 V CB -0.988 30.528 31.823 -0.511 0.000 0.658 230 V HN 0.505 nan 8.190 nan 0.000 0.452 231 A N -0.331 122.302 122.820 -0.313 0.000 2.172 231 A HA 0.073 4.393 4.320 0.001 0.000 0.216 231 A C 2.235 179.751 177.584 -0.112 0.000 1.154 231 A CA 1.493 53.342 52.037 -0.314 0.000 0.701 231 A CB -0.427 18.250 19.000 -0.538 0.000 0.789 231 A HN 0.553 nan 8.150 nan 0.000 0.465 232 A N -0.554 122.235 122.820 -0.052 0.000 2.123 232 A HA 0.338 4.659 4.320 0.001 0.000 0.214 232 A C 0.885 178.449 177.584 -0.032 0.000 1.152 232 A CA 0.361 52.410 52.037 0.019 0.000 0.728 232 A CB -0.326 18.738 19.000 0.107 0.000 0.814 232 A HN 0.261 nan 8.150 nan 0.000 0.464 233 V N 2.271 122.056 119.914 -0.216 0.000 2.479 233 V HA 0.068 4.188 4.120 0.001 0.000 0.281 233 V C -1.028 174.826 176.094 -0.400 0.000 1.031 233 V CA -0.821 61.111 62.300 -0.614 0.000 1.038 233 V CB 0.794 31.993 31.823 -1.040 0.000 0.981 233 V HN 0.343 nan 8.190 nan 0.000 0.478 234 P HA -0.188 nan 4.420 nan 0.000 0.217 234 P C 1.732 178.905 177.300 -0.212 0.000 1.148 234 P CA 0.920 63.927 63.100 -0.154 0.000 0.828 234 P CB 0.379 32.043 31.700 -0.059 0.000 0.783 235 L N -0.754 120.225 121.223 -0.407 0.000 2.083 235 L HA -0.043 4.297 4.340 0.001 0.000 0.209 235 L C 2.054 178.812 176.870 -0.187 0.000 1.083 235 L CA 1.674 56.280 54.840 -0.390 0.000 0.752 235 L CB -1.227 40.438 42.059 -0.656 0.000 0.899 235 L HN -0.156 nan 8.230 nan 0.000 0.433 236 F N -1.500 118.362 119.950 -0.146 0.000 2.664 236 F HA 0.123 4.650 4.527 0.001 0.000 0.301 236 F C 2.369 178.102 175.800 -0.112 0.000 1.126 236 F CA 0.016 57.942 58.000 -0.123 0.000 1.373 236 F CB -0.816 38.073 39.000 -0.184 0.000 1.042 236 F HN 0.230 nan 8.300 nan 0.000 0.535 237 Q N 1.505 121.328 119.800 0.039 0.000 1.993 237 Q HA -0.201 4.140 4.340 0.001 0.000 0.202 237 Q C 2.214 178.231 176.000 0.029 0.000 0.984 237 Q CA 2.089 57.900 55.803 0.014 0.000 0.837 237 Q CB -1.082 27.653 28.738 -0.005 0.000 0.902 237 Q HN 0.469 nan 8.270 nan 0.000 0.423 238 K N 0.364 120.786 120.400 0.038 0.000 2.555 238 K HA 0.448 4.769 4.320 0.001 0.000 0.193 238 K C 0.994 177.620 176.600 0.043 0.000 1.032 238 K CA 0.584 56.894 56.287 0.038 0.000 1.004 238 K CB -0.774 31.747 32.500 0.034 0.000 0.804 238 K HN 0.621 nan 8.250 nan 0.000 0.496 239 L N -0.011 121.242 121.223 0.049 0.000 2.439 239 L HA 0.483 4.824 4.340 0.001 0.000 0.261 239 L C 1.153 178.036 176.870 0.022 0.000 1.153 239 L CA -0.836 54.023 54.840 0.033 0.000 0.808 239 L CB 1.425 43.497 42.059 0.021 0.000 1.126 239 L HN 0.327 nan 8.230 nan 0.000 0.460 240 G N 0.424 109.242 108.800 0.030 0.000 2.511 240 G HA2 0.427 4.388 3.960 0.001 0.000 0.316 240 G HA3 0.427 4.388 3.960 0.001 0.000 0.316 240 G C -2.147 172.813 174.900 0.100 0.000 1.210 240 G CA -1.067 44.071 45.100 0.064 0.000 0.969 240 G HN 0.399 nan 8.290 nan 0.000 0.492 241 P HA -0.099 nan 4.420 nan 0.000 0.215 241 P C 2.080 179.530 177.300 0.250 0.000 1.153 241 P CA 2.107 65.405 63.100 0.329 0.000 0.853 241 P CB 0.197 32.054 31.700 0.262 0.000 0.788 242 A N -0.720 122.186 122.820 0.143 0.000 1.898 242 A HA -0.133 4.188 4.320 0.001 0.000 0.216 242 A C 2.325 179.958 177.584 0.082 0.000 1.181 242 A CA 1.711 53.811 52.037 0.105 0.000 0.620 242 A CB -1.639 17.399 19.000 0.064 0.000 0.819 242 A HN 0.037 nan 8.150 nan 0.000 0.442 243 V N -0.525 119.419 119.914 0.050 0.000 2.358 243 V HA -0.186 3.935 4.120 0.001 0.000 0.246 243 V C 2.455 178.527 176.094 -0.036 0.000 1.047 243 V CA 1.722 64.023 62.300 0.003 0.000 1.035 243 V CB -0.692 31.123 31.823 -0.013 0.000 0.658 243 V HN 0.484 nan 8.190 nan 0.000 0.452 244 L N -0.290 120.905 121.223 -0.047 0.000 2.056 244 L HA -0.070 4.271 4.340 0.001 0.000 0.207 244 L C 2.425 179.245 176.870 -0.084 0.000 1.078 244 L CA 1.522 56.242 54.840 -0.199 0.000 0.749 244 L CB -0.664 41.170 42.059 -0.374 0.000 0.901 244 L HN 0.163 nan 8.230 nan 0.000 0.433 245 V N -0.938 119.093 119.914 0.196 0.000 2.594 245 V HA -0.247 3.874 4.120 0.001 0.000 0.253 245 V C 2.500 178.733 176.094 0.231 0.000 1.069 245 V CA 1.641 64.158 62.300 0.361 0.000 1.082 245 V CB -0.009 32.060 31.823 0.412 0.000 0.680 245 V HN 0.483 nan 8.190 nan 0.000 0.469 246 E N -0.033 120.231 120.200 0.106 0.000 2.112 246 E HA -0.060 4.291 4.350 0.001 0.000 0.190 246 E C 1.925 178.527 176.600 0.004 0.000 0.979 246 E CA 1.187 57.627 56.400 0.068 0.000 0.814 246 E CB -0.263 29.457 29.700 0.035 0.000 0.762 246 E HN 0.665 nan 8.360 nan 0.000 0.460 247 I N -0.462 120.060 120.570 -0.079 0.000 2.226 247 I HA -0.258 3.913 4.170 0.001 0.000 0.245 247 I C 2.055 178.057 176.117 -0.192 0.000 1.100 247 I CA 0.704 61.908 61.300 -0.159 0.000 1.374 247 I CB -0.218 37.577 38.000 -0.342 0.000 1.057 247 I HN 0.011 nan 8.210 nan 0.000 0.413 248 V N 0.838 120.601 119.914 -0.252 0.000 2.332 248 V HA -0.303 3.817 4.120 0.001 0.000 0.248 248 V C 2.605 178.524 176.094 -0.291 0.000 1.055 248 V CA 1.975 64.031 62.300 -0.407 0.000 1.038 248 V CB -0.839 30.564 31.823 -0.700 0.000 0.651 248 V HN 0.436 nan 8.190 nan 0.000 0.450 249 R N 0.275 120.748 120.500 -0.045 0.000 2.159 249 R HA -0.140 4.200 4.340 0.001 0.000 0.237 249 R C 2.041 178.369 176.300 0.046 0.000 1.131 249 R CA 1.497 57.675 56.100 0.132 0.000 0.982 249 R CB -0.277 30.165 30.300 0.238 0.000 0.868 249 R HN 0.516 nan 8.270 nan 0.000 0.453 250 A N 0.711 123.530 122.820 -0.002 0.000 2.169 250 A HA 0.146 4.467 4.320 0.001 0.000 0.212 250 A C 0.889 178.468 177.584 -0.009 0.000 1.153 250 A CA -0.013 52.027 52.037 0.004 0.000 0.756 250 A CB -0.047 18.960 19.000 0.012 0.000 0.813 250 A HN 0.198 nan 8.150 nan 0.000 0.471 251 L N 0.714 121.909 121.223 -0.048 0.000 2.461 251 L HA 0.172 4.513 4.340 0.001 0.000 0.272 251 L C 0.443 177.308 176.870 -0.009 0.000 1.197 251 L CA 0.025 54.839 54.840 -0.042 0.000 0.836 251 L CB 0.350 42.342 42.059 -0.112 0.000 1.105 251 L HN 0.306 nan 8.230 nan 0.000 0.477 252 R N 1.901 122.408 120.500 0.012 0.000 2.514 252 R HA 0.703 5.044 4.340 0.001 0.000 0.301 252 R C -0.748 175.581 176.300 0.048 0.000 0.962 252 R CA -0.742 55.376 56.100 0.030 0.000 0.882 252 R CB 1.843 32.162 30.300 0.033 0.000 1.143 252 R HN 0.697 nan 8.270 nan 0.000 0.452 253 A N 3.348 126.198 122.820 0.050 0.000 2.317 253 A HA 0.655 4.976 4.320 0.001 0.000 0.327 253 A C -0.503 177.123 177.584 0.069 0.000 1.178 253 A CA -0.803 51.270 52.037 0.061 0.000 0.817 253 A CB 0.773 19.802 19.000 0.048 0.000 1.189 253 A HN 0.890 nan 8.150 nan 0.000 0.489 254 R N 0.694 121.243 120.500 0.083 0.000 2.566 254 R HA 0.627 4.968 4.340 0.001 0.000 0.271 254 R C -1.665 174.678 176.300 0.072 0.000 1.071 254 R CA -0.582 55.565 56.100 0.078 0.000 0.915 254 R CB 1.225 31.581 30.300 0.094 0.000 1.228 254 R HN 0.395 nan 8.270 nan 0.000 0.449 255 T N 2.116 116.702 114.554 0.054 0.000 2.772 255 T HA 0.373 4.724 4.350 0.001 0.000 0.288 255 T C -0.359 174.360 174.700 0.032 0.000 0.994 255 T CA -0.588 61.538 62.100 0.044 0.000 0.951 255 T CB 1.485 70.375 68.868 0.036 0.000 0.933 255 T HN 0.330 nan 8.240 nan 0.000 0.447 256 V N 6.818 126.748 119.914 0.026 0.000 2.459 256 V HA 0.447 4.567 4.120 0.001 0.000 0.295 256 V C -1.993 174.101 176.094 0.001 0.000 1.029 256 V CA -2.244 60.062 62.300 0.009 0.000 0.874 256 V CB 1.519 33.340 31.823 -0.004 0.000 0.985 256 V HN 0.686 nan 8.190 nan 0.000 0.438 257 P HA 0.216 nan 4.420 nan 0.000 0.274 257 P C -0.486 176.803 177.300 -0.018 0.000 1.237 257 P CA -0.267 62.829 63.100 -0.007 0.000 0.793 257 P CB 0.798 32.495 31.700 -0.006 0.000 0.977 258 A N 1.270 124.079 122.820 -0.018 0.000 2.515 258 A HA 0.443 4.763 4.320 0.001 0.000 0.263 258 A C 1.400 178.966 177.584 -0.031 0.000 1.096 258 A CA 0.871 52.893 52.037 -0.026 0.000 0.769 258 A CB -1.554 17.433 19.000 -0.022 0.000 1.040 258 A HN 0.856 nan 8.150 nan 0.000 0.505 259 G N 1.385 110.160 108.800 -0.042 0.000 2.391 259 G HA2 0.185 4.146 3.960 0.001 0.000 0.204 259 G HA3 0.185 4.146 3.960 0.001 0.000 0.204 259 G C 0.655 175.524 174.900 -0.053 0.000 1.012 259 G CA 0.090 45.163 45.100 -0.046 0.000 0.651 259 G HN 2.137 nan 8.290 nan 0.000 0.494 260 A N 0.961 123.752 122.820 -0.049 0.000 2.520 260 A HA 0.568 4.888 4.320 0.001 0.000 0.245 260 A C 0.760 178.296 177.584 -0.081 0.000 1.072 260 A CA 0.551 52.557 52.037 -0.052 0.000 0.761 260 A CB 0.557 19.534 19.000 -0.039 0.000 1.004 260 A HN 1.193 nan 8.150 nan 0.000 0.499 261 V N 5.245 125.107 119.914 -0.086 0.000 2.470 261 V HA 0.020 4.141 4.120 0.001 0.000 0.276 261 V C 1.229 177.228 176.094 -0.158 0.000 1.040 261 V CA 0.399 62.625 62.300 -0.124 0.000 1.008 261 V CB 0.295 32.056 31.823 -0.104 0.000 0.990 261 V HN 0.842 nan 8.190 nan 0.000 0.477 262 I N 4.189 124.614 120.570 -0.241 0.000 2.260 262 I HA 0.027 4.197 4.170 0.001 0.000 0.237 262 I C 1.034 176.888 176.117 -0.437 0.000 1.075 262 I CA 0.979 62.079 61.300 -0.333 0.000 1.376 262 I CB 0.039 37.769 38.000 -0.449 0.000 1.107 262 I HN 0.761 nan 8.210 nan 0.000 0.420 263 C N -0.067 118.868 119.300 -0.609 0.000 2.634 263 C HA 0.749 5.210 4.460 0.001 0.000 0.313 263 C C -0.169 174.463 174.990 -0.596 0.000 1.198 263 C CA -1.014 57.460 59.018 -0.906 0.000 1.605 263 C CB 1.805 28.369 27.740 -1.960 0.000 2.196 263 C HN 0.362 nan 8.230 nan 0.000 0.486 264 R N 2.640 122.939 120.500 -0.334 0.000 2.637 264 R HA 0.581 4.922 4.340 0.001 0.000 0.291 264 R C -0.151 176.245 176.300 0.159 0.000 0.963 264 R CA -0.829 55.243 56.100 -0.048 0.000 0.901 264 R CB 0.965 31.273 30.300 0.013 0.000 1.160 264 R HN 0.881 nan 8.270 nan 0.000 0.457 265 I N 3.869 124.501 120.570 0.102 0.000 2.989 265 I HA -0.167 4.003 4.170 0.001 0.000 0.311 265 I C 1.401 177.611 176.117 0.156 0.000 1.221 265 I CA 2.617 64.000 61.300 0.138 0.000 1.449 265 I CB 0.361 38.399 38.000 0.064 0.000 1.325 265 I HN 1.105 nan 8.210 nan 0.000 0.557 266 G N 5.982 114.879 108.800 0.161 0.000 2.347 266 G HA2 -0.272 3.689 3.960 0.001 0.000 0.247 266 G HA3 -0.272 3.689 3.960 0.001 0.000 0.247 266 G C 0.427 175.397 174.900 0.117 0.000 1.037 266 G CA 0.060 45.225 45.100 0.110 0.000 0.622 266 G HN 0.632 nan 8.290 nan 0.000 0.521 267 E N 2.794 123.114 120.200 0.201 0.000 2.373 267 E HA 0.336 4.687 4.350 0.001 0.000 0.267 267 E C -2.075 174.582 176.600 0.095 0.000 1.032 267 E CA -1.401 55.121 56.400 0.203 0.000 0.889 267 E CB 0.954 30.840 29.700 0.311 0.000 0.984 267 E HN 0.271 nan 8.360 nan 0.000 0.425 268 P HA 0.002 nan 4.420 nan 0.000 0.268 268 P C -0.373 176.617 177.300 -0.516 0.000 1.205 268 P CA -0.170 62.800 63.100 -0.216 0.000 0.771 268 P CB 0.675 32.316 31.700 -0.099 0.000 0.858 269 G N 1.967 110.276 108.800 -0.818 0.000 2.322 269 G HA2 0.379 4.340 3.960 0.001 0.000 0.309 269 G HA3 0.379 4.340 3.960 0.001 0.000 0.309 269 G C 0.131 174.805 174.900 -0.377 0.000 1.121 269 G CA -0.484 43.954 45.100 -1.104 0.000 0.886 269 G HN 0.548 nan 8.290 nan 0.000 0.447 270 D N 0.529 120.853 120.400 -0.127 0.000 2.540 270 D HA 0.097 4.738 4.640 0.001 0.000 0.229 270 D C 0.647 176.949 176.300 0.004 0.000 1.250 270 D CA -0.382 53.604 54.000 -0.022 0.000 0.817 270 D CB 0.302 41.116 40.800 0.023 0.000 1.060 270 D HN 0.667 nan 8.370 nan 0.000 0.508 271 R N -1.637 118.862 120.500 -0.002 0.000 2.728 271 R HA 0.565 4.906 4.340 0.001 0.000 0.274 271 R C -1.568 174.578 176.300 -0.257 0.000 1.030 271 R CA -1.018 54.989 56.100 -0.155 0.000 0.876 271 R CB 1.031 31.157 30.300 -0.290 0.000 1.259 271 R HN 0.031 nan 8.270 nan 0.000 0.468 272 M N 1.688 121.027 119.600 -0.436 0.000 2.436 272 M HA 0.547 5.028 4.480 0.001 0.000 0.331 272 M C -1.752 174.029 176.300 -0.866 0.000 1.135 272 M CA -0.701 54.292 55.300 -0.510 0.000 0.987 272 M CB 1.572 33.919 32.600 -0.421 0.000 1.687 272 M HN 0.608 nan 8.290 nan 0.000 0.445 273 F N 2.973 122.435 119.950 -0.813 0.000 2.507 273 F HA 0.648 5.175 4.527 0.001 0.000 0.327 273 F C -1.099 174.121 175.800 -0.967 0.000 1.068 273 F CA -0.350 57.131 58.000 -0.865 0.000 0.965 273 F CB 1.619 39.877 39.000 -1.236 0.000 1.192 273 F HN 0.389 nan 8.300 nan 0.000 0.476 274 F N 1.077 121.045 119.950 0.031 0.000 2.529 274 F HA 0.570 5.098 4.527 0.001 0.000 0.320 274 F C -0.677 175.208 175.800 0.142 0.000 1.118 274 F CA -1.236 56.827 58.000 0.105 0.000 0.915 274 F CB 1.680 40.724 39.000 0.073 0.000 1.161 274 F HN -0.033 nan 8.300 nan 0.000 0.445 275 V N 4.276 124.392 119.914 0.337 0.000 2.406 275 V HA 0.177 4.298 4.120 0.001 0.000 0.272 275 V C 0.367 176.579 176.094 0.196 0.000 1.043 275 V CA -0.235 62.209 62.300 0.241 0.000 0.915 275 V CB 1.031 32.973 31.823 0.200 0.000 0.988 275 V HN 0.816 nan 8.190 nan 0.000 0.466 276 V N 3.231 123.236 119.914 0.151 0.000 2.521 276 V HA 0.206 4.327 4.120 0.001 0.000 0.239 276 V C 0.563 176.706 176.094 0.082 0.000 1.053 276 V CA 0.744 63.109 62.300 0.109 0.000 1.073 276 V CB 0.389 32.265 31.823 0.088 0.000 0.746 276 V HN 0.878 nan 8.190 nan 0.000 0.476 277 E N -1.348 118.896 120.200 0.074 0.000 2.292 277 E HA 0.538 4.889 4.350 0.001 0.000 0.272 277 E C -0.146 176.483 176.600 0.047 0.000 0.881 277 E CA 0.432 56.864 56.400 0.054 0.000 0.754 277 E CB 1.708 31.435 29.700 0.045 0.000 1.201 277 E HN 0.503 nan 8.360 nan 0.000 0.425 278 G N 2.013 110.833 108.800 0.034 0.000 2.587 278 G HA2 0.130 4.091 3.960 0.001 0.000 0.212 278 G HA3 0.130 4.091 3.960 0.001 0.000 0.212 278 G C -0.818 174.093 174.900 0.020 0.000 1.327 278 G CA -0.316 44.797 45.100 0.022 0.000 0.898 278 G HN 1.517 nan 8.290 nan 0.000 0.551 279 S N -1.665 114.036 115.700 0.003 0.000 2.533 279 S HA 0.827 5.298 4.470 0.001 0.000 0.271 279 S C -0.327 174.250 174.600 -0.038 0.000 1.143 279 S CA 0.233 58.427 58.200 -0.011 0.000 0.891 279 S CB 1.595 64.782 63.200 -0.022 0.000 1.105 279 S HN 2.333 nan 8.310 nan 0.000 0.468 280 V N -0.265 119.611 119.914 -0.064 0.000 2.966 280 V HA 0.941 5.062 4.120 0.001 0.000 0.317 280 V C 0.096 176.089 176.094 -0.167 0.000 1.070 280 V CA -0.535 61.690 62.300 -0.125 0.000 1.008 280 V CB 1.449 33.169 31.823 -0.172 0.000 1.070 280 V HN 1.054 nan 8.190 nan 0.000 0.457 281 S N 1.343 116.930 115.700 -0.188 0.000 2.500 281 S HA 0.717 5.188 4.470 0.001 0.000 0.301 281 S C -0.804 173.662 174.600 -0.222 0.000 1.092 281 S CA -0.550 57.544 58.200 -0.177 0.000 1.030 281 S CB 1.515 64.639 63.200 -0.126 0.000 1.031 281 S HN 0.905 nan 8.310 nan 0.000 0.483 282 V N 4.515 124.303 119.914 -0.210 0.000 2.407 282 V HA 0.507 4.628 4.120 0.001 0.000 0.278 282 V C 1.099 177.109 176.094 -0.140 0.000 1.037 282 V CA -0.260 61.916 62.300 -0.206 0.000 0.900 282 V CB 1.006 32.707 31.823 -0.203 0.000 0.983 282 V HN 1.051 nan 8.190 nan 0.000 0.459 283 A N 3.050 125.794 122.820 -0.126 0.000 2.276 283 A HA 0.072 4.393 4.320 0.001 0.000 0.212 283 A C 1.962 179.506 177.584 -0.067 0.000 1.230 283 A CA 0.712 52.695 52.037 -0.091 0.000 0.844 283 A CB -0.617 18.331 19.000 -0.087 0.000 0.860 283 A HN 0.968 nan 8.150 nan 0.000 0.486 284 T N -2.105 112.409 114.554 -0.066 0.000 2.614 284 T HA 0.062 4.413 4.350 0.001 0.000 0.263 284 T C 0.547 175.222 174.700 -0.041 0.000 1.055 284 T CA 1.726 63.797 62.100 -0.047 0.000 1.162 284 T CB -1.505 67.336 68.868 -0.045 0.000 0.863 284 T HN 0.357 nan 8.240 nan 0.000 0.414 285 P HA 0.589 nan 4.420 nan 0.000 0.315 285 P C 0.399 177.672 177.300 -0.045 0.000 1.452 285 P CA 1.084 64.160 63.100 -0.040 0.000 1.277 285 P CB -0.863 30.816 31.700 -0.036 0.000 1.615 286 N N -2.340 116.326 118.700 -0.056 0.000 2.708 286 N HA -0.175 4.566 4.740 0.001 0.000 0.251 286 N C 0.030 175.504 175.510 -0.061 0.000 1.123 286 N CA 2.113 55.125 53.050 -0.063 0.000 0.739 286 N CB -2.697 35.757 38.487 -0.055 0.000 1.113 286 N HN 0.591 nan 8.380 nan 0.000 0.561 287 P HA 0.470 nan 4.420 nan 0.000 0.214 287 P C 0.741 178.003 177.300 -0.063 0.000 1.167 287 P CA 1.745 64.812 63.100 -0.054 0.000 0.882 287 P CB 0.180 31.851 31.700 -0.049 0.000 0.777 288 V N 1.023 120.892 119.914 -0.076 0.000 2.465 288 V HA 0.319 4.440 4.120 0.001 0.000 0.279 288 V C -0.042 175.987 176.094 -0.109 0.000 1.045 288 V CA -0.241 62.007 62.300 -0.087 0.000 0.938 288 V CB 1.110 32.878 31.823 -0.090 0.000 0.986 288 V HN 0.386 nan 8.190 nan 0.000 0.467 289 E N 3.966 124.105 120.200 -0.100 0.000 2.263 289 E HA 0.689 5.040 4.350 0.001 0.000 0.264 289 E C -1.333 175.201 176.600 -0.110 0.000 0.923 289 E CA -0.884 55.449 56.400 -0.112 0.000 0.802 289 E CB 2.609 32.259 29.700 -0.083 0.000 1.228 289 E HN 0.473 nan 8.360 nan 0.000 0.417 290 L N 1.495 122.646 121.223 -0.119 0.000 2.349 290 L HA 0.509 4.850 4.340 0.001 0.000 0.278 290 L C 0.389 177.239 176.870 -0.033 0.000 0.996 290 L CA -0.626 54.161 54.840 -0.088 0.000 0.825 290 L CB 1.708 43.698 42.059 -0.116 0.000 1.243 290 L HN 0.621 nan 8.230 nan 0.000 0.412 291 G N 2.812 111.603 108.800 -0.014 0.000 2.583 291 G HA2 0.570 4.531 3.960 0.001 0.000 0.280 291 G HA3 0.570 4.531 3.960 0.001 0.000 0.280 291 G C -2.755 172.175 174.900 0.049 0.000 1.376 291 G CA -1.460 43.648 45.100 0.014 0.000 1.043 291 G HN 0.299 nan 8.290 nan 0.000 0.538 292 P HA 0.213 nan 4.420 nan 0.000 0.266 292 P C 0.837 178.195 177.300 0.097 0.000 1.195 292 P CA 1.583 64.733 63.100 0.084 0.000 0.768 292 P CB 0.940 32.679 31.700 0.066 0.000 0.838 293 G N 0.968 109.854 108.800 0.144 0.000 2.199 293 G HA2 -0.170 3.791 3.960 0.001 0.000 0.254 293 G HA3 -0.170 3.791 3.960 0.001 0.000 0.254 293 G C 0.418 175.453 174.900 0.225 0.000 0.982 293 G CA 0.059 45.266 45.100 0.177 0.000 0.632 293 G HN 0.857 nan 8.290 nan 0.000 0.529 294 A N -0.125 122.791 122.820 0.159 0.000 2.286 294 A HA 0.925 5.246 4.320 0.001 0.000 0.286 294 A C -0.157 177.552 177.584 0.208 0.000 1.097 294 A CA 0.353 52.416 52.037 0.044 0.000 0.821 294 A CB 0.454 19.448 19.000 -0.010 0.000 1.076 294 A HN 1.663 nan 8.150 nan 0.000 0.490 295 F N -1.473 118.563 119.950 0.144 0.000 2.645 295 F HA 0.823 5.351 4.527 0.001 0.000 0.310 295 F C -1.043 174.824 175.800 0.111 0.000 1.102 295 F CA -1.856 56.131 58.000 -0.021 0.000 0.952 295 F CB 1.228 40.109 39.000 -0.199 0.000 1.326 295 F HN 0.647 nan 8.300 nan 0.000 0.456 296 F N -1.086 118.903 119.950 0.066 0.000 2.650 296 F HA 0.769 5.297 4.527 0.001 0.000 0.310 296 F C 0.042 175.928 175.800 0.143 0.000 1.112 296 F CA -1.094 56.953 58.000 0.079 0.000 0.986 296 F CB 1.903 40.919 39.000 0.027 0.000 1.285 296 F HN 1.268 nan 8.300 nan 0.000 0.440 297 G N 1.427 110.383 108.800 0.261 0.000 2.173 297 G HA2 -0.217 3.744 3.960 0.001 0.000 0.174 297 G HA3 -0.217 3.744 3.960 0.001 0.000 0.174 297 G C 0.298 175.194 174.900 -0.007 0.000 1.025 297 G CA 0.086 45.306 45.100 0.199 0.000 0.706 297 G HN 0.900 nan 8.290 nan 0.000 0.499 298 E N -0.766 119.414 120.200 -0.033 0.000 2.085 298 E HA -0.115 4.236 4.350 0.001 0.000 0.194 298 E C 2.512 179.037 176.600 -0.124 0.000 0.994 298 E CA 1.507 57.821 56.400 -0.144 0.000 0.801 298 E CB -0.105 29.514 29.700 -0.136 0.000 0.743 298 E HN 0.498 nan 8.360 nan 0.000 0.453 299 M N -0.473 119.089 119.600 -0.064 0.000 2.288 299 M HA 0.012 4.493 4.480 0.001 0.000 0.266 299 M C 2.210 178.465 176.300 -0.075 0.000 1.072 299 M CA 0.797 56.058 55.300 -0.064 0.000 1.132 299 M CB -0.679 31.897 32.600 -0.041 0.000 1.386 299 M HN 0.066 nan 8.290 nan 0.000 0.432 300 A N -0.318 122.447 122.820 -0.090 0.000 2.209 300 A HA -0.016 4.305 4.320 0.001 0.000 0.212 300 A C 2.209 179.743 177.584 -0.084 0.000 1.158 300 A CA 0.680 52.630 52.037 -0.146 0.000 0.742 300 A CB -0.565 18.284 19.000 -0.251 0.000 0.790 300 A HN 0.429 nan 8.150 nan 0.000 0.472 301 L N -0.781 120.395 121.223 -0.078 0.000 2.130 301 L HA -0.048 4.293 4.340 0.001 0.000 0.200 301 L C 2.864 179.781 176.870 0.078 0.000 1.075 301 L CA 1.422 56.227 54.840 -0.059 0.000 0.768 301 L CB -0.370 41.552 42.059 -0.228 0.000 0.933 301 L HN 0.436 nan 8.230 nan 0.000 0.451 302 I N -0.806 119.760 120.570 -0.006 0.000 2.188 302 I HA -0.204 3.967 4.170 0.001 0.000 0.237 302 I C 2.716 178.937 176.117 0.173 0.000 1.073 302 I CA 1.937 63.231 61.300 -0.009 0.000 1.359 302 I CB -1.256 36.616 38.000 -0.212 0.000 1.083 302 I HN 0.472 nan 8.210 nan 0.000 0.412 303 S N 0.101 115.839 115.700 0.064 0.000 2.310 303 S HA 0.420 4.891 4.470 0.001 0.000 0.201 303 S C 1.763 176.389 174.600 0.044 0.000 1.032 303 S CA 1.256 59.498 58.200 0.069 0.000 0.993 303 S CB -0.383 62.827 63.200 0.016 0.000 0.970 303 S HN 2.277 nan 8.310 nan 0.000 0.446 304 G N 1.469 110.253 108.800 -0.026 0.000 2.665 304 G HA2 0.018 3.979 3.960 0.001 0.000 0.220 304 G HA3 0.018 3.979 3.960 0.001 0.000 0.220 304 G C -0.405 174.413 174.900 -0.135 0.000 1.002 304 G CA -0.161 44.894 45.100 -0.075 0.000 0.893 304 G HN 0.818 nan 8.290 nan 0.000 0.586 305 E N 1.429 121.547 120.200 -0.137 0.000 2.392 305 E HA 0.482 4.833 4.350 0.001 0.000 0.264 305 E C -2.190 174.247 176.600 -0.272 0.000 1.024 305 E CA -1.576 54.735 56.400 -0.149 0.000 0.903 305 E CB 0.940 30.583 29.700 -0.095 0.000 0.963 305 E HN 0.186 nan 8.360 nan 0.000 0.432 306 P HA -0.046 nan 4.420 nan 0.000 0.272 306 P C -0.414 176.785 177.300 -0.170 0.000 1.223 306 P CA -0.328 62.609 63.100 -0.271 0.000 0.784 306 P CB 0.420 32.071 31.700 -0.082 0.000 0.923 307 W N 1.047 122.378 121.300 0.053 0.000 2.210 307 W HA 0.021 4.682 4.660 0.001 0.000 0.330 307 W C 1.236 177.770 176.519 0.025 0.000 1.334 307 W CA 0.179 57.556 57.345 0.052 0.000 1.227 307 W CB -0.627 28.874 29.460 0.068 0.000 1.178 307 W HN 0.375 nan 8.180 nan 0.000 0.560 308 S N 1.803 117.640 115.700 0.228 0.000 2.603 308 S HA 0.272 4.743 4.470 0.001 0.000 0.220 308 S C 0.389 175.044 174.600 0.091 0.000 0.967 308 S CA 0.280 58.552 58.200 0.119 0.000 0.920 308 S CB 0.089 63.334 63.200 0.076 0.000 0.773 308 S HN 0.468 nan 8.310 nan 0.000 0.529 309 A N 0.331 123.218 122.820 0.111 0.000 2.577 309 A HA 0.566 4.887 4.320 0.001 0.000 0.297 309 A C -0.475 177.093 177.584 -0.026 0.000 1.060 309 A CA -0.708 51.342 52.037 0.021 0.000 0.697 309 A CB 0.618 19.599 19.000 -0.031 0.000 1.281 309 A HN 0.030 nan 8.150 nan 0.000 0.402 310 T N 1.709 116.223 114.554 -0.067 0.000 2.834 310 T HA 0.449 4.800 4.350 0.001 0.000 0.298 310 T C 0.036 174.604 174.700 -0.219 0.000 0.966 310 T CA 0.155 62.173 62.100 -0.136 0.000 1.141 310 T CB 0.306 69.116 68.868 -0.098 0.000 0.905 310 T HN 0.603 nan 8.240 nan 0.000 0.535 311 V N 4.174 123.892 119.914 -0.327 0.000 2.459 311 V HA 0.732 4.853 4.120 0.001 0.000 0.295 311 V C 0.160 176.061 176.094 -0.322 0.000 1.029 311 V CA -0.696 61.367 62.300 -0.395 0.000 0.874 311 V CB 1.597 33.053 31.823 -0.612 0.000 0.985 311 V HN 1.087 nan 8.190 nan 0.000 0.438 312 S N 3.075 118.620 115.700 -0.259 0.000 2.607 312 S HA 0.872 5.343 4.470 0.001 0.000 0.273 312 S C -0.480 174.027 174.600 -0.156 0.000 1.148 312 S CA -0.448 57.637 58.200 -0.191 0.000 0.833 312 S CB 1.916 65.029 63.200 -0.144 0.000 1.130 312 S HN 1.335 nan 8.310 nan 0.000 0.470 313 A N 0.602 123.353 122.820 -0.114 0.000 2.404 313 A HA 0.713 5.034 4.320 0.001 0.000 0.273 313 A C 1.198 178.740 177.584 -0.070 0.000 1.144 313 A CA -0.129 51.859 52.037 -0.081 0.000 0.806 313 A CB -0.240 18.727 19.000 -0.055 0.000 1.080 313 A HN 1.543 nan 8.150 nan 0.000 0.509 314 A N 2.673 125.454 122.820 -0.065 0.000 1.855 314 A HA 0.263 4.583 4.320 0.001 0.000 0.213 314 A C 1.598 179.160 177.584 -0.037 0.000 1.195 314 A CA 1.857 53.861 52.037 -0.054 0.000 0.610 314 A CB -0.721 18.245 19.000 -0.056 0.000 0.837 314 A HN 1.177 nan 8.150 nan 0.000 0.444 315 T N -3.692 110.845 114.554 -0.029 0.000 2.889 315 T HA 0.470 4.820 4.350 0.001 0.000 0.278 315 T C 0.056 174.748 174.700 -0.013 0.000 0.995 315 T CA -0.114 61.976 62.100 -0.018 0.000 0.966 315 T CB 0.525 69.387 68.868 -0.011 0.000 1.237 315 T HN 0.054 nan 8.240 nan 0.000 0.591 316 T N 1.544 116.094 114.554 -0.005 0.000 2.867 316 T HA 0.420 4.771 4.350 0.001 0.000 0.297 316 T C -0.295 174.410 174.700 0.009 0.000 0.989 316 T CA -0.246 61.855 62.100 0.001 0.000 1.159 316 T CB -0.109 68.763 68.868 0.006 0.000 0.928 316 T HN 0.531 nan 8.240 nan 0.000 0.538 317 V N 3.458 123.380 119.914 0.013 0.000 2.540 317 V HA 0.481 4.602 4.120 0.001 0.000 0.302 317 V C 0.204 176.324 176.094 0.043 0.000 1.035 317 V CA -0.911 61.406 62.300 0.027 0.000 0.873 317 V CB 2.034 33.870 31.823 0.022 0.000 0.992 317 V HN 0.875 nan 8.190 nan 0.000 0.428 318 S N 5.877 121.611 115.700 0.056 0.000 2.438 318 S HA 0.753 5.223 4.470 0.001 0.000 0.293 318 S C -0.785 173.875 174.600 0.100 0.000 1.141 318 S CA -0.380 57.862 58.200 0.069 0.000 1.080 318 S CB 0.090 63.326 63.200 0.060 0.000 0.978 318 S HN 0.553 nan 8.310 nan 0.000 0.479 319 L N 4.616 125.909 121.223 0.118 0.000 2.341 319 L HA 0.671 5.012 4.340 0.001 0.000 0.267 319 L C -0.863 176.114 176.870 0.178 0.000 1.009 319 L CA -0.936 54.008 54.840 0.174 0.000 0.819 319 L CB 1.880 44.061 42.059 0.205 0.000 1.323 319 L HN 0.524 nan 8.230 nan 0.000 0.425 320 L N 1.147 122.512 121.223 0.237 0.000 2.362 320 L HA 0.663 5.004 4.340 0.001 0.000 0.271 320 L C -0.429 176.593 176.870 0.254 0.000 1.002 320 L CA -0.424 54.544 54.840 0.214 0.000 0.818 320 L CB 2.159 44.316 42.059 0.165 0.000 1.298 320 L HN 0.652 nan 8.230 nan 0.000 0.420 321 S N 2.308 118.068 115.700 0.100 0.000 2.536 321 S HA 0.692 5.163 4.470 0.001 0.000 0.287 321 S C -1.156 173.402 174.600 -0.070 0.000 1.101 321 S CA -0.757 57.358 58.200 -0.143 0.000 0.950 321 S CB 2.109 65.042 63.200 -0.445 0.000 1.056 321 S HN 0.479 nan 8.310 nan 0.000 0.481 322 L N 3.451 124.617 121.223 -0.095 0.000 2.277 322 L HA 0.606 4.947 4.340 0.001 0.000 0.284 322 L C 0.452 177.272 176.870 -0.083 0.000 1.028 322 L CA 0.164 54.988 54.840 -0.027 0.000 0.835 322 L CB 0.133 42.227 42.059 0.059 0.000 1.215 322 L HN 1.103 nan 8.230 nan 0.000 0.425 323 H N 1.698 120.745 119.070 -0.039 0.000 2.964 323 H HA 0.189 4.746 4.556 0.001 0.000 0.328 323 H C 1.340 176.700 175.328 0.054 0.000 1.030 323 H CA 0.691 56.731 56.048 -0.013 0.000 1.445 323 H CB 0.703 30.471 29.762 0.010 0.000 1.449 323 H HN 0.907 nan 8.280 nan 0.000 0.581 324 S N 1.962 117.697 115.700 0.058 0.000 2.387 324 S HA -0.131 4.339 4.470 0.001 0.000 0.230 324 S C 2.718 177.427 174.600 0.181 0.000 1.035 324 S CA 2.102 60.390 58.200 0.146 0.000 1.014 324 S CB -0.690 62.575 63.200 0.107 0.000 0.836 324 S HN 1.177 nan 8.310 nan 0.000 0.466 325 A N 1.498 124.376 122.820 0.095 0.000 1.883 325 A HA -0.147 4.174 4.320 0.001 0.000 0.217 325 A C 1.949 179.571 177.584 0.063 0.000 1.186 325 A CA 1.917 53.988 52.037 0.057 0.000 0.624 325 A CB -0.931 18.087 19.000 0.029 0.000 0.822 325 A HN 0.614 nan 8.150 nan 0.000 0.444 326 D N -1.483 118.967 120.400 0.084 0.000 2.178 326 D HA -0.109 4.532 4.640 0.001 0.000 0.202 326 D C 1.588 177.964 176.300 0.127 0.000 0.974 326 D CA 1.163 55.210 54.000 0.078 0.000 0.841 326 D CB -0.248 40.593 40.800 0.067 0.000 0.953 326 D HN 0.499 nan 8.370 nan 0.000 0.478 327 F N 1.962 121.936 119.950 0.040 0.000 2.187 327 F HA -0.123 4.405 4.527 0.001 0.000 0.295 327 F C 2.767 178.657 175.800 0.151 0.000 1.091 327 F CA 1.906 59.957 58.000 0.085 0.000 1.308 327 F CB -0.676 38.400 39.000 0.128 0.000 1.030 327 F HN -0.065 nan 8.300 nan 0.000 0.487 328 Q N 0.625 120.466 119.800 0.068 0.000 2.181 328 Q HA -0.172 4.169 4.340 0.001 0.000 0.205 328 Q C 2.098 177.940 176.000 -0.263 0.000 0.980 328 Q CA 2.152 57.815 55.803 -0.233 0.000 0.862 328 Q CB -1.251 27.333 28.738 -0.256 0.000 0.905 328 Q HN 0.663 nan 8.270 nan 0.000 0.429 329 M N -0.219 119.299 119.600 -0.137 0.000 2.686 329 M HA 0.173 4.653 4.480 0.001 0.000 0.246 329 M C 1.162 177.395 176.300 -0.113 0.000 1.096 329 M CA 0.555 55.787 55.300 -0.114 0.000 1.076 329 M CB 0.171 32.735 32.600 -0.060 0.000 1.504 329 M HN 0.325 nan 8.290 nan 0.000 0.524 330 L N -1.598 119.532 121.223 -0.154 0.000 2.607 330 L HA 0.042 4.383 4.340 0.001 0.000 0.228 330 L C 1.820 178.603 176.870 -0.146 0.000 1.123 330 L CA -0.381 54.375 54.840 -0.139 0.000 0.890 330 L CB -0.076 41.897 42.059 -0.144 0.000 1.103 330 L HN 0.360 nan 8.230 nan 0.000 0.468 331 C N -1.173 118.028 119.300 -0.165 0.000 2.435 331 C HA -0.155 4.306 4.460 0.001 0.000 0.279 331 C C 3.126 178.066 174.990 -0.084 0.000 1.321 331 C CA 1.202 60.149 59.018 -0.118 0.000 1.752 331 C CB -0.573 27.075 27.740 -0.154 0.000 1.959 331 C HN 0.607 nan 8.230 nan 0.000 0.500 332 S N 1.416 117.064 115.700 -0.086 0.000 2.387 332 S HA -0.163 4.308 4.470 0.001 0.000 0.230 332 S C 1.955 176.529 174.600 -0.044 0.000 1.035 332 S CA 2.294 60.458 58.200 -0.060 0.000 1.014 332 S CB -0.179 62.986 63.200 -0.057 0.000 0.836 332 S HN 0.808 nan 8.310 nan 0.000 0.466 333 S N -1.158 114.515 115.700 -0.045 0.000 2.523 333 S HA 0.369 4.840 4.470 0.001 0.000 0.217 333 S C 0.425 175.010 174.600 -0.025 0.000 0.996 333 S CA 0.045 58.227 58.200 -0.029 0.000 0.921 333 S CB 0.442 63.627 63.200 -0.025 0.000 0.829 333 S HN 0.314 nan 8.310 nan 0.000 0.495 334 S N 2.391 118.071 115.700 -0.034 0.000 2.779 334 S HA 0.479 4.950 4.470 0.001 0.000 0.293 334 S C -2.331 172.260 174.600 -0.014 0.000 1.150 334 S CA -1.380 56.806 58.200 -0.022 0.000 1.057 334 S CB 1.730 64.912 63.200 -0.030 0.000 1.021 334 S HN -0.001 nan 8.310 nan 0.000 0.485 335 P HA -0.115 nan 4.420 nan 0.000 0.219 335 P C 0.656 177.967 177.300 0.018 0.000 1.146 335 P CA 1.213 64.317 63.100 0.007 0.000 0.808 335 P CB 0.205 31.910 31.700 0.008 0.000 0.779 336 E N -0.215 119.997 120.200 0.020 0.000 2.072 336 E HA -0.099 4.252 4.350 0.001 0.000 0.190 336 E C 2.182 178.808 176.600 0.044 0.000 0.982 336 E CA 0.806 57.226 56.400 0.034 0.000 0.803 336 E CB -0.720 29.003 29.700 0.039 0.000 0.755 336 E HN 0.154 nan 8.360 nan 0.000 0.453 337 I N 1.375 121.960 120.570 0.024 0.000 2.179 337 I HA -0.214 3.957 4.170 0.001 0.000 0.242 337 I C 2.366 178.547 176.117 0.106 0.000 1.088 337 I CA 1.386 62.684 61.300 -0.004 0.000 1.357 337 I CB -1.483 36.414 38.000 -0.171 0.000 1.051 337 I HN 0.088 nan 8.210 nan 0.000 0.409 338 A N 0.810 123.684 122.820 0.089 0.000 1.908 338 A HA -0.236 4.084 4.320 0.001 0.000 0.218 338 A C 2.478 180.144 177.584 0.136 0.000 1.181 338 A CA 2.438 54.550 52.037 0.125 0.000 0.627 338 A CB -1.037 17.985 19.000 0.037 0.000 0.818 338 A HN 0.499 nan 8.150 nan 0.000 0.445 339 E N 0.115 120.362 120.200 0.079 0.000 2.110 339 E HA -0.127 4.224 4.350 0.001 0.000 0.193 339 E C 1.772 178.403 176.600 0.052 0.000 0.988 339 E CA 1.406 57.841 56.400 0.059 0.000 0.804 339 E CB -0.708 29.015 29.700 0.037 0.000 0.745 339 E HN 0.537 nan 8.360 nan 0.000 0.458 340 I N -0.210 120.378 120.570 0.030 0.000 2.208 340 I HA -0.179 3.992 4.170 0.001 0.000 0.245 340 I C 2.496 178.559 176.117 -0.090 0.000 1.097 340 I CA 1.403 62.673 61.300 -0.050 0.000 1.363 340 I CB -1.254 36.695 38.000 -0.086 0.000 1.051 340 I HN 0.293 nan 8.210 nan 0.000 0.413 341 F N 1.018 120.988 119.950 0.034 0.000 2.206 341 F HA -0.184 4.344 4.527 0.001 0.000 0.298 341 F C 2.959 178.765 175.800 0.010 0.000 1.090 341 F CA 1.691 59.704 58.000 0.022 0.000 1.323 341 F CB -0.680 38.314 39.000 -0.010 0.000 1.028 341 F HN 0.032 nan 8.300 nan 0.000 0.492 342 R N 0.956 121.561 120.500 0.176 0.000 2.081 342 R HA -0.107 4.234 4.340 0.001 0.000 0.235 342 R C 2.170 178.509 176.300 0.065 0.000 1.131 342 R CA 2.093 58.252 56.100 0.099 0.000 0.960 342 R CB -1.811 28.530 30.300 0.067 0.000 0.856 342 R HN 0.360 nan 8.270 nan 0.000 0.436 343 K N -0.316 120.112 120.400 0.048 0.000 2.031 343 K HA 0.037 4.358 4.320 0.001 0.000 0.205 343 K C 2.821 179.434 176.600 0.022 0.000 1.049 343 K CA 2.252 58.555 56.287 0.025 0.000 0.939 343 K CB -1.805 30.702 32.500 0.011 0.000 0.717 343 K HN 0.705 nan 8.250 nan 0.000 0.438 344 T N 0.652 115.217 114.554 0.018 0.000 2.759 344 T HA 0.182 4.533 4.350 0.001 0.000 0.269 344 T C 2.413 177.139 174.700 0.045 0.000 1.042 344 T CA 2.639 64.748 62.100 0.014 0.000 1.140 344 T CB -0.547 68.309 68.868 -0.019 0.000 0.864 344 T HN 0.635 nan 8.240 nan 0.000 0.455 345 A N -0.050 122.816 122.820 0.076 0.000 2.015 345 A HA 0.513 4.834 4.320 0.001 0.000 0.219 345 A C 1.486 179.095 177.584 0.042 0.000 1.163 345 A CA 1.548 53.628 52.037 0.071 0.000 0.646 345 A CB -0.852 18.200 19.000 0.087 0.000 0.806 345 A HN 1.103 nan 8.150 nan 0.000 0.448 346 L N 0.000 121.244 121.223 0.034 0.000 2.949 346 L HA 0.000 4.341 4.340 0.001 0.000 0.249 346 L CA 0.000 54.853 54.840 0.023 0.000 0.813 346 L CB 0.000 42.072 42.059 0.021 0.000 0.961 346 L HN 0.000 nan 8.230 nan 0.000 0.502