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 1si2_1_A DATA FIRST_RESID 224 DATA SEQUENCE MAQPVIEFMC EVLDIRNIDE QPKPLTDSQR VRFTKEIKGL KVEVTHCGQM DATA SEQUENCE KRKYRVCNVT RRPASHQTFP LQXXXXXXVE CTVAQYFKQK YNLQLKYPHL DATA SEQUENCE PCLQVGQEQK HTYLPLEVCN IVAGQR 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 224 M HA 0.000 nan 4.480 nan 0.000 0.227 224 M C 0.000 176.301 176.300 0.002 0.000 1.140 224 M CA 0.000 55.303 55.300 0.005 0.000 0.988 224 M CB 0.000 32.606 32.600 0.010 0.000 1.302 225 A N 1.214 124.036 122.820 0.003 0.000 2.331 225 A HA 0.733 5.053 4.320 -0.000 0.000 0.283 225 A C -0.097 177.491 177.584 0.007 0.000 1.142 225 A CA -0.342 51.694 52.037 -0.001 0.000 0.812 225 A CB 0.598 19.599 19.000 0.002 0.000 1.074 225 A HN 1.541 nan 8.150 nan 0.000 0.497 226 Q N 2.699 122.500 119.800 0.002 0.000 2.271 226 Q HA 0.418 4.758 4.340 -0.000 0.000 0.258 226 Q C -2.637 173.380 176.000 0.029 0.000 0.936 226 Q CA -2.090 53.728 55.803 0.024 0.000 0.909 226 Q CB 1.201 29.965 28.738 0.042 0.000 1.253 226 Q HN 0.404 nan 8.270 nan 0.000 0.440 227 P HA -0.116 nan 4.420 nan 0.000 0.265 227 P C 0.551 177.893 177.300 0.070 0.000 1.193 227 P CA 0.045 63.169 63.100 0.041 0.000 0.765 227 P CB 0.789 32.509 31.700 0.032 0.000 0.823 228 V N 3.452 123.408 119.914 0.071 0.000 2.759 228 V HA -0.162 3.958 4.120 -0.000 0.000 0.256 228 V C 1.589 177.760 176.094 0.127 0.000 1.080 228 V CA 1.496 63.893 62.300 0.161 0.000 1.101 228 V CB -1.113 30.813 31.823 0.171 0.000 0.698 228 V HN 0.383 nan 8.190 nan 0.000 0.477 229 I N 0.870 121.429 120.570 -0.018 0.000 2.179 229 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 229 I C 2.758 178.800 176.117 -0.125 0.000 1.088 229 I CA 2.135 63.332 61.300 -0.172 0.000 1.357 229 I CB -1.132 36.709 38.000 -0.265 0.000 1.051 229 I HN 0.472 nan 8.210 nan 0.000 0.409 230 E N 0.057 120.240 120.200 -0.028 0.000 2.110 230 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 230 E C 2.125 178.755 176.600 0.049 0.000 0.988 230 E CA 1.101 57.501 56.400 -0.000 0.000 0.804 230 E CB -0.227 29.496 29.700 0.038 0.000 0.745 230 E HN 0.362 nan 8.360 nan 0.000 0.458 231 F N 1.491 121.430 119.950 -0.019 0.000 2.134 231 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 231 F C 2.271 178.090 175.800 0.031 0.000 1.097 231 F CA 1.517 59.535 58.000 0.031 0.000 1.264 231 F CB -0.219 38.831 39.000 0.084 0.000 1.001 231 F HN -0.060 nan 8.300 nan 0.000 0.479 232 M N -0.355 119.210 119.600 -0.057 0.000 2.065 232 M HA -0.275 4.205 4.480 -0.000 0.000 0.259 232 M C 2.366 178.460 176.300 -0.343 0.000 1.071 232 M CA 2.529 57.595 55.300 -0.389 0.000 1.109 232 M CB -0.996 31.124 32.600 -0.799 0.000 1.313 232 M HN 0.299 nan 8.290 nan 0.000 0.408 233 C N 1.007 120.149 119.300 -0.263 0.000 2.403 233 C HA -0.169 4.290 4.460 -0.000 0.000 0.277 233 C C 2.402 177.293 174.990 -0.166 0.000 1.248 233 C CA 1.385 60.286 59.018 -0.196 0.000 1.762 233 C CB -1.404 26.249 27.740 -0.144 0.000 2.014 233 C HN 0.636 nan 8.230 nan 0.000 0.486 234 E N -0.017 120.078 120.200 -0.176 0.000 2.072 234 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 234 E C 2.179 178.656 176.600 -0.206 0.000 0.985 234 E CA 1.171 57.474 56.400 -0.163 0.000 0.801 234 E CB -0.074 29.540 29.700 -0.144 0.000 0.750 234 E HN 0.503 nan 8.360 nan 0.000 0.452 235 V N 1.325 121.051 119.914 -0.314 0.000 2.358 235 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 235 V C 2.072 178.080 176.094 -0.143 0.000 1.047 235 V CA 1.390 63.534 62.300 -0.261 0.000 1.035 235 V CB -0.287 31.360 31.823 -0.294 0.000 0.658 235 V HN 0.273 nan 8.190 nan 0.000 0.452 236 L N -0.389 120.746 121.223 -0.147 0.000 2.591 236 L HA 0.154 4.494 4.340 -0.000 0.000 0.228 236 L C 0.246 177.062 176.870 -0.089 0.000 1.133 236 L CA 0.109 54.886 54.840 -0.106 0.000 0.880 236 L CB -0.442 41.538 42.059 -0.131 0.000 1.033 236 L HN 0.315 nan 8.230 nan 0.000 0.450 237 D N 1.189 121.533 120.400 -0.093 0.000 2.705 237 D HA -0.155 4.484 4.640 -0.000 0.000 0.240 237 D C -0.308 175.954 176.300 -0.063 0.000 1.137 237 D CA 0.919 54.878 54.000 -0.069 0.000 0.677 237 D CB -1.032 39.738 40.800 -0.051 0.000 1.049 237 D HN 0.250 nan 8.370 nan 0.000 0.427 238 I N -0.381 120.143 120.570 -0.077 0.000 2.562 238 I HA 0.396 4.566 4.170 -0.000 0.000 0.301 238 I C 1.555 177.641 176.117 -0.052 0.000 1.003 238 I CA -0.782 60.480 61.300 -0.064 0.000 1.127 238 I CB 2.001 39.950 38.000 -0.084 0.000 1.304 238 I HN -0.134 nan 8.210 nan 0.000 0.446 239 R N 1.915 122.395 120.500 -0.033 0.000 2.573 239 R HA 0.095 4.435 4.340 -0.000 0.000 0.224 239 R C 0.432 176.727 176.300 -0.008 0.000 0.904 239 R CA 0.043 56.131 56.100 -0.021 0.000 0.995 239 R CB 0.221 30.512 30.300 -0.015 0.000 1.430 239 R HN 0.657 nan 8.270 nan 0.000 0.631 240 N N 2.239 120.936 118.700 -0.005 0.000 2.558 240 N HA 0.007 4.747 4.740 -0.000 0.000 0.281 240 N C 0.981 176.508 175.510 0.028 0.000 1.219 240 N CA 0.001 53.058 53.050 0.012 0.000 0.942 240 N CB 0.415 38.906 38.487 0.008 0.000 1.241 240 N HN 0.202 nan 8.380 nan 0.000 0.511 241 I N 0.082 120.667 120.570 0.026 0.000 2.399 241 I HA -0.235 3.935 4.170 -0.000 0.000 0.254 241 I C -0.139 176.080 176.117 0.169 0.000 1.146 241 I CA 1.516 62.850 61.300 0.057 0.000 1.412 241 I CB 0.214 38.202 38.000 -0.019 0.000 1.076 241 I HN -0.042 nan 8.210 nan 0.000 0.432 242 D N 0.545 121.030 120.400 0.141 0.000 2.561 242 D HA 0.039 4.678 4.640 -0.000 0.000 0.232 242 D C 1.018 177.356 176.300 0.064 0.000 1.198 242 D CA 0.292 54.372 54.000 0.134 0.000 0.826 242 D CB 0.495 41.362 40.800 0.111 0.000 0.992 242 D HN 0.562 nan 8.370 nan 0.000 0.490 243 E N -0.306 119.926 120.200 0.053 0.000 2.489 243 E HA 0.088 4.438 4.350 -0.000 0.000 0.208 243 E C 0.099 176.707 176.600 0.014 0.000 0.814 243 E CA 0.048 56.462 56.400 0.022 0.000 1.348 243 E CB 0.658 30.367 29.700 0.016 0.000 1.334 243 E HN -0.004 nan 8.360 nan 0.000 0.672 244 Q N 1.538 121.356 119.800 0.030 0.000 2.626 244 Q HA 0.233 4.573 4.340 -0.000 0.000 0.239 244 Q C -2.338 173.682 176.000 0.034 0.000 1.101 244 Q CA -1.756 54.059 55.803 0.020 0.000 0.918 244 Q CB 1.604 30.355 28.738 0.022 0.000 1.151 244 Q HN 0.087 nan 8.270 nan 0.000 0.531 245 P HA -0.076 nan 4.420 nan 0.000 0.269 245 P C -0.781 176.352 177.300 -0.279 0.000 1.461 245 P CA 0.450 63.398 63.100 -0.254 0.000 0.809 245 P CB -0.050 31.463 31.700 -0.313 0.000 1.503 246 K N 0.707 121.092 120.400 -0.024 0.000 2.218 246 K HA 0.285 4.605 4.320 -0.000 0.000 0.276 246 K C -2.156 174.537 176.600 0.154 0.000 1.022 246 K CA -1.808 54.496 56.287 0.028 0.000 0.946 246 K CB -0.199 32.312 32.500 0.017 0.000 1.000 246 K HN 0.010 nan 8.250 nan 0.000 0.468 247 P HA 0.068 nan 4.420 nan 0.000 0.282 247 P C -0.517 176.815 177.300 0.052 0.000 1.286 247 P CA -0.395 62.781 63.100 0.126 0.000 0.777 247 P CB 0.471 32.210 31.700 0.065 0.000 1.184 248 L N -0.281 120.951 121.223 0.014 0.000 2.357 248 L HA 0.323 4.662 4.340 -0.000 0.000 0.273 248 L C 1.089 177.957 176.870 -0.003 0.000 1.080 248 L CA -0.590 54.245 54.840 -0.010 0.000 0.803 248 L CB 0.882 42.924 42.059 -0.029 0.000 1.174 248 L HN 0.459 nan 8.230 nan 0.000 0.443 249 T N -2.874 111.677 114.554 -0.005 0.000 2.828 249 T HA 0.053 4.403 4.350 -0.000 0.000 0.290 249 T C 0.762 175.464 174.700 0.003 0.000 1.019 249 T CA -0.745 61.354 62.100 -0.003 0.000 1.031 249 T CB 0.963 69.828 68.868 -0.005 0.000 1.001 249 T HN 0.528 nan 8.240 nan 0.000 0.531 250 D N 0.461 120.863 120.400 0.003 0.000 2.178 250 D HA -0.105 4.535 4.640 -0.000 0.000 0.201 250 D C 2.110 178.418 176.300 0.013 0.000 0.980 250 D CA 1.227 55.231 54.000 0.007 0.000 0.842 250 D CB -0.155 40.646 40.800 0.003 0.000 0.948 250 D HN 0.599 nan 8.370 nan 0.000 0.472 251 S N 0.453 116.158 115.700 0.008 0.000 2.355 251 S HA -0.174 4.296 4.470 -0.000 0.000 0.222 251 S C 1.925 176.535 174.600 0.017 0.000 1.031 251 S CA 1.153 59.358 58.200 0.009 0.000 0.993 251 S CB 0.039 63.241 63.200 0.002 0.000 0.859 251 S HN 0.230 nan 8.310 nan 0.000 0.453 252 Q N 0.273 120.081 119.800 0.013 0.000 2.079 252 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 252 Q C 2.442 178.481 176.000 0.065 0.000 0.974 252 Q CA 1.406 57.220 55.803 0.017 0.000 0.840 252 Q CB -0.244 28.486 28.738 -0.013 0.000 0.898 252 Q HN 0.512 nan 8.270 nan 0.000 0.430 253 R N 0.456 120.995 120.500 0.066 0.000 2.073 253 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 253 R C 2.105 178.472 176.300 0.112 0.000 1.134 253 R CA 1.254 57.425 56.100 0.118 0.000 0.952 253 R CB -0.187 30.157 30.300 0.073 0.000 0.850 253 R HN 0.085 nan 8.270 nan 0.000 0.433 254 V N 1.072 121.023 119.914 0.061 0.000 2.407 254 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 254 V C 2.492 178.611 176.094 0.041 0.000 1.055 254 V CA 1.938 64.261 62.300 0.038 0.000 1.049 254 V CB -0.512 31.324 31.823 0.022 0.000 0.662 254 V HN 0.384 nan 8.190 nan 0.000 0.455 255 R N -1.270 119.264 120.500 0.057 0.000 2.092 255 R HA -0.114 4.226 4.340 -0.000 0.000 0.231 255 R C 2.246 178.605 176.300 0.098 0.000 1.119 255 R CA 1.786 57.918 56.100 0.054 0.000 0.970 255 R CB -0.327 29.996 30.300 0.037 0.000 0.864 255 R HN 0.606 nan 8.270 nan 0.000 0.440 256 F N 0.962 120.890 119.950 -0.036 0.000 2.163 256 F HA -0.164 4.363 4.527 -0.000 0.000 0.297 256 F C 2.037 177.848 175.800 0.018 0.000 1.094 256 F CA 1.312 59.292 58.000 -0.033 0.000 1.290 256 F CB -0.073 38.902 39.000 -0.040 0.000 1.017 256 F HN -0.098 nan 8.300 nan 0.000 0.483 257 T N 0.830 115.293 114.554 -0.151 0.000 2.665 257 T HA -0.249 4.101 4.350 -0.000 0.000 0.268 257 T C 1.817 176.417 174.700 -0.167 0.000 1.035 257 T CA 1.872 63.831 62.100 -0.235 0.000 1.151 257 T CB -0.341 68.477 68.868 -0.083 0.000 0.862 257 T HN 0.243 nan 8.240 nan 0.000 0.438 258 K N 0.478 120.834 120.400 -0.075 0.000 2.113 258 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 258 K C 2.403 178.987 176.600 -0.026 0.000 1.047 258 K CA 1.177 57.442 56.287 -0.038 0.000 0.928 258 K CB 0.000 32.495 32.500 -0.009 0.000 0.716 258 K HN 0.333 nan 8.250 nan 0.000 0.446 259 E N 0.242 120.431 120.200 -0.018 0.000 2.122 259 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 259 E C 1.925 178.595 176.600 0.116 0.000 0.977 259 E CA 0.652 57.111 56.400 0.098 0.000 0.820 259 E CB -0.033 29.764 29.700 0.161 0.000 0.770 259 E HN 0.214 nan 8.360 nan 0.000 0.462 260 I N 1.121 121.640 120.570 -0.085 0.000 2.852 260 I HA -0.031 4.139 4.170 -0.000 0.000 0.264 260 I C 0.880 176.906 176.117 -0.151 0.000 1.179 260 I CA 0.345 61.550 61.300 -0.159 0.000 1.480 260 I CB 0.158 37.880 38.000 -0.462 0.000 1.111 260 I HN -0.205 nan 8.210 nan 0.000 0.441 261 K N 0.686 121.002 120.400 -0.139 0.000 2.453 261 K HA 0.243 4.563 4.320 -0.000 0.000 0.280 261 K C 1.070 177.634 176.600 -0.061 0.000 1.045 261 K CA 0.993 57.226 56.287 -0.090 0.000 1.059 261 K CB -0.227 32.230 32.500 -0.072 0.000 0.901 261 K HN 0.480 nan 8.250 nan 0.000 0.475 262 G N 3.223 111.992 108.800 -0.053 0.000 2.213 262 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.236 262 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.236 262 G C 0.131 175.001 174.900 -0.051 0.000 0.991 262 G CA -0.071 45.004 45.100 -0.041 0.000 0.629 262 G HN 0.505 nan 8.290 nan 0.000 0.517 263 L N 0.569 121.747 121.223 -0.075 0.000 2.439 263 L HA 0.475 4.815 4.340 -0.000 0.000 0.261 263 L C 0.847 177.673 176.870 -0.074 0.000 1.153 263 L CA -0.452 54.328 54.840 -0.099 0.000 0.808 263 L CB 1.098 43.048 42.059 -0.182 0.000 1.126 263 L HN 0.179 nan 8.230 nan 0.000 0.460 264 K N 1.589 121.947 120.400 -0.069 0.000 2.159 264 K HA 0.566 4.885 4.320 -0.000 0.000 0.266 264 K C -1.028 175.553 176.600 -0.032 0.000 0.975 264 K CA -0.556 55.710 56.287 -0.034 0.000 0.865 264 K CB 1.585 34.067 32.500 -0.031 0.000 1.087 264 K HN 0.440 nan 8.250 nan 0.000 0.446 265 V N 0.489 120.415 119.914 0.019 0.000 3.001 265 V HA 0.615 4.734 4.120 -0.000 0.000 0.314 265 V C -1.214 174.938 176.094 0.097 0.000 1.099 265 V CA -0.899 61.422 62.300 0.035 0.000 0.989 265 V CB 1.641 33.483 31.823 0.031 0.000 1.040 265 V HN 0.946 nan 8.190 nan 0.000 0.434 266 E N 1.684 121.932 120.200 0.081 0.000 2.210 266 E HA 0.689 5.039 4.350 -0.000 0.000 0.266 266 E C -1.111 175.568 176.600 0.131 0.000 0.883 266 E CA -0.943 55.520 56.400 0.104 0.000 0.761 266 E CB 2.250 31.977 29.700 0.046 0.000 1.156 266 E HN 0.527 nan 8.360 nan 0.000 0.412 267 V N 2.865 122.898 119.914 0.198 0.000 2.740 267 V HA 0.023 4.143 4.120 -0.000 0.000 0.303 267 V C 1.146 177.328 176.094 0.146 0.000 1.054 267 V CA 1.219 63.658 62.300 0.231 0.000 1.106 267 V CB 1.338 33.358 31.823 0.328 0.000 0.957 267 V HN 1.053 nan 8.190 nan 0.000 0.486 268 T N -0.054 114.616 114.554 0.193 0.000 3.043 268 T HA 0.050 4.399 4.350 -0.000 0.000 0.272 268 T C 1.079 175.841 174.700 0.103 0.000 0.990 268 T CA 0.420 62.586 62.100 0.110 0.000 0.897 268 T CB -0.220 68.705 68.868 0.095 0.000 1.111 268 T HN 0.856 nan 8.240 nan 0.000 0.529 269 H N -0.335 118.733 119.070 -0.004 0.000 2.533 269 H HA 0.350 4.906 4.556 -0.000 0.000 0.271 269 H C 0.388 175.633 175.328 -0.139 0.000 1.000 269 H CA -0.548 55.462 56.048 -0.063 0.000 1.149 269 H CB -0.813 28.901 29.762 -0.078 0.000 1.375 269 H HN 0.408 nan 8.280 nan 0.000 0.582 270 C N 1.391 120.427 119.300 -0.440 0.000 2.742 270 C HA 0.555 5.015 4.460 -0.000 0.000 0.283 270 C C 1.737 176.657 174.990 -0.115 0.000 1.451 270 C CA 0.006 58.835 59.018 -0.315 0.000 1.785 270 C CB -0.665 26.849 27.740 -0.375 0.000 2.664 270 C HN 0.953 nan 8.230 nan 0.000 0.544 271 G N 1.674 110.435 108.800 -0.064 0.000 2.574 271 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.301 271 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.301 271 G C 0.723 175.610 174.900 -0.022 0.000 1.166 271 G CA 0.560 45.646 45.100 -0.022 0.000 0.971 271 G HN 0.330 nan 8.290 nan 0.000 0.542 272 Q N 0.205 119.995 119.800 -0.017 0.000 2.360 272 Q HA 0.271 4.611 4.340 -0.000 0.000 0.202 272 Q C 1.651 177.638 176.000 -0.021 0.000 0.915 272 Q CA 0.172 55.966 55.803 -0.014 0.000 0.943 272 Q CB 0.392 29.125 28.738 -0.008 0.000 1.064 272 Q HN 0.627 nan 8.270 nan 0.000 0.511 273 M N 1.628 121.208 119.600 -0.033 0.000 3.396 273 M HA 0.108 4.587 4.480 -0.000 0.000 0.255 273 M C -0.659 175.616 176.300 -0.042 0.000 1.398 273 M CA 0.070 55.347 55.300 -0.037 0.000 1.554 273 M CB -0.211 32.366 32.600 -0.039 0.000 1.070 273 M HN -0.259 nan 8.290 nan 0.000 0.587 274 K N 2.994 123.378 120.400 -0.026 0.000 2.480 274 K HA 0.140 4.460 4.320 -0.000 0.000 0.241 274 K C 0.034 176.627 176.600 -0.012 0.000 1.261 274 K CA -0.144 56.138 56.287 -0.008 0.000 1.193 274 K CB -0.175 32.324 32.500 -0.002 0.000 1.598 274 K HN 0.561 nan 8.250 nan 0.000 0.278 275 R N 2.221 122.713 120.500 -0.013 0.000 2.585 275 R HA -0.025 4.314 4.340 -0.000 0.000 0.275 275 R C -0.457 175.778 176.300 -0.109 0.000 1.018 275 R CA 0.536 56.577 56.100 -0.098 0.000 1.072 275 R CB 0.485 30.721 30.300 -0.106 0.000 0.953 275 R HN 0.216 nan 8.270 nan 0.000 0.419 276 K N 3.459 123.720 120.400 -0.231 0.000 2.138 276 K HA 0.268 4.588 4.320 -0.000 0.000 0.263 276 K C -1.262 175.150 176.600 -0.314 0.000 0.965 276 K CA -0.436 55.765 56.287 -0.144 0.000 0.868 276 K CB 1.345 33.788 32.500 -0.095 0.000 1.083 276 K HN 0.414 nan 8.250 nan 0.000 0.443 277 Y N 0.101 120.391 120.300 -0.017 0.000 2.576 277 Y HA 0.385 4.935 4.550 -0.000 0.000 0.346 277 Y C -0.291 175.588 175.900 -0.035 0.000 1.018 277 Y CA -1.190 56.895 58.100 -0.024 0.000 1.050 277 Y CB 1.673 40.122 38.460 -0.018 0.000 1.280 277 Y HN 0.409 nan 8.280 nan 0.000 0.474 278 R N 0.926 121.510 120.500 0.140 0.000 2.255 278 R HA 0.604 4.943 4.340 -0.000 0.000 0.326 278 R C -1.884 174.440 176.300 0.039 0.000 0.986 278 R CA -0.531 55.600 56.100 0.051 0.000 0.847 278 R CB 0.653 30.964 30.300 0.019 0.000 1.111 278 R HN 0.530 nan 8.270 nan 0.000 0.452 279 V N 6.273 126.188 119.914 0.002 0.000 2.479 279 V HA 0.005 4.125 4.120 -0.000 0.000 0.281 279 V C 1.152 177.229 176.094 -0.029 0.000 1.031 279 V CA -0.029 62.257 62.300 -0.024 0.000 1.038 279 V CB 0.528 32.315 31.823 -0.059 0.000 0.981 279 V HN 1.109 nan 8.190 nan 0.000 0.478 280 C N 2.396 121.683 119.300 -0.021 0.000 3.065 280 C HA 0.466 4.926 4.460 -0.000 0.000 0.285 280 C C 0.631 175.613 174.990 -0.014 0.000 1.257 280 C CA -0.355 58.652 59.018 -0.018 0.000 1.691 280 C CB -1.598 26.135 27.740 -0.013 0.000 2.089 280 C HN 0.911 nan 8.230 nan 0.000 0.630 281 N N -1.616 117.076 118.700 -0.012 0.000 3.355 281 N HA 0.448 5.188 4.740 -0.000 0.000 0.238 281 N C -2.226 173.282 175.510 -0.004 0.000 1.466 281 N CA -0.424 52.623 53.050 -0.004 0.000 0.882 281 N CB 1.674 40.184 38.487 0.039 0.000 1.406 281 N HN -0.079 nan 8.380 nan 0.000 0.500 282 V N 1.346 121.258 119.914 -0.003 0.000 2.540 282 V HA 0.410 4.530 4.120 -0.000 0.000 0.302 282 V C 0.306 176.420 176.094 0.033 0.000 1.035 282 V CA -0.612 61.697 62.300 0.015 0.000 0.873 282 V CB 1.329 33.153 31.823 0.003 0.000 0.992 282 V HN 0.824 nan 8.190 nan 0.000 0.428 283 T N 2.215 116.781 114.554 0.021 0.000 2.856 283 T HA 0.262 4.612 4.350 -0.000 0.000 0.306 283 T C 0.970 175.655 174.700 -0.026 0.000 1.062 283 T CA -0.189 61.886 62.100 -0.041 0.000 1.083 283 T CB 1.006 69.769 68.868 -0.174 0.000 0.984 283 T HN 0.613 nan 8.240 nan 0.000 0.542 284 R N 0.158 120.633 120.500 -0.042 0.000 2.140 284 R HA 0.122 4.462 4.340 -0.000 0.000 0.213 284 R C 0.854 177.130 176.300 -0.039 0.000 1.059 284 R CA 0.380 56.465 56.100 -0.026 0.000 1.000 284 R CB 0.156 30.442 30.300 -0.023 0.000 0.910 284 R HN 0.579 nan 8.270 nan 0.000 0.455 285 R N 1.534 121.997 120.500 -0.062 0.000 2.459 285 R HA 0.250 4.590 4.340 -0.000 0.000 0.281 285 R C -2.455 173.826 176.300 -0.031 0.000 1.050 285 R CA -2.032 54.039 56.100 -0.049 0.000 1.055 285 R CB 0.284 30.561 30.300 -0.039 0.000 1.045 285 R HN -0.086 nan 8.270 nan 0.000 0.495 286 P HA 0.029 nan 4.420 nan 0.000 0.274 286 P C 0.056 177.391 177.300 0.058 0.000 1.246 286 P CA -0.048 63.076 63.100 0.040 0.000 0.795 286 P CB 0.630 32.386 31.700 0.094 0.000 1.006 287 A N 1.331 124.167 122.820 0.028 0.000 1.978 287 A HA -0.198 4.121 4.320 -0.000 0.000 0.220 287 A C 2.114 179.742 177.584 0.073 0.000 1.170 287 A CA 2.338 54.387 52.037 0.021 0.000 0.636 287 A CB -1.889 17.098 19.000 -0.021 0.000 0.810 287 A HN 0.629 nan 8.150 nan 0.000 0.448 288 S N -0.958 114.813 115.700 0.118 0.000 2.399 288 S HA -0.202 4.268 4.470 -0.000 0.000 0.231 288 S C 1.542 176.117 174.600 -0.043 0.000 1.022 288 S CA 1.693 59.946 58.200 0.088 0.000 0.983 288 S CB -0.534 62.776 63.200 0.183 0.000 0.803 288 S HN 0.720 nan 8.310 nan 0.000 0.480 289 H N -0.351 118.734 119.070 0.025 0.000 2.885 289 H HA 0.424 4.980 4.556 -0.000 0.000 0.260 289 H C 0.462 175.791 175.328 0.001 0.000 0.985 289 H CA -0.127 55.931 56.048 0.016 0.000 1.210 289 H CB -0.131 29.633 29.762 0.004 0.000 1.466 289 H HN 0.349 nan 8.280 nan 0.000 0.493 290 Q N 1.966 121.813 119.800 0.078 0.000 2.247 290 Q HA 0.066 4.406 4.340 -0.000 0.000 0.288 290 Q C 0.098 176.142 176.000 0.073 0.000 1.079 290 Q CA 0.260 56.046 55.803 -0.029 0.000 0.932 290 Q CB 0.416 29.047 28.738 -0.179 0.000 1.133 290 Q HN 0.283 nan 8.270 nan 0.000 0.377 291 T N 3.755 118.356 114.554 0.078 0.000 2.945 291 T HA 0.809 5.158 4.350 -0.000 0.000 0.286 291 T C -1.240 173.659 174.700 0.332 0.000 1.025 291 T CA -0.559 61.642 62.100 0.169 0.000 1.039 291 T CB 0.306 69.211 68.868 0.061 0.000 1.068 291 T HN 0.510 nan 8.240 nan 0.000 0.497 292 F N 0.580 120.597 119.950 0.112 0.000 2.693 292 F HA 0.687 5.214 4.527 -0.000 0.000 0.309 292 F C -3.309 172.546 175.800 0.092 0.000 1.129 292 F CA -2.820 55.269 58.000 0.148 0.000 0.948 292 F CB 0.231 39.364 39.000 0.220 0.000 1.315 292 F HN 0.287 nan 8.300 nan 0.000 0.447 293 P HA 0.168 nan 4.420 nan 0.000 0.266 293 P C -0.831 176.420 177.300 -0.082 0.000 1.419 293 P CA 0.297 63.377 63.100 -0.035 0.000 1.112 293 P CB 0.292 32.041 31.700 0.082 0.000 1.438 294 L N 2.912 123.954 121.223 -0.302 0.000 2.289 294 L HA 0.532 4.872 4.340 -0.000 0.000 0.285 294 L C 0.398 177.245 176.870 -0.039 0.000 1.049 294 L CA -0.042 54.694 54.840 -0.174 0.000 0.804 294 L CB 0.388 42.246 42.059 -0.334 0.000 1.195 294 L HN 0.242 nan 8.230 nan 0.000 0.428 303 E N 1.878 122.009 120.200 -0.115 0.000 2.383 303 E HA 0.596 4.946 4.350 -0.000 0.000 0.264 303 E C -0.432 176.040 176.600 -0.213 0.000 1.050 303 E CA 0.113 56.402 56.400 -0.184 0.000 0.896 303 E CB 1.707 31.344 29.700 -0.106 0.000 0.982 303 E HN 0.960 nan 8.360 nan 0.000 0.424 304 C N 1.717 120.792 119.300 -0.375 0.000 3.154 304 C HA 0.486 4.945 4.460 -0.000 0.000 0.312 304 C C -0.283 174.655 174.990 -0.087 0.000 1.349 304 C CA -0.340 58.528 59.018 -0.250 0.000 1.518 304 C CB 1.917 29.493 27.740 -0.274 0.000 1.934 304 C HN 0.669 nan 8.230 nan 0.000 0.462 305 T N 1.872 116.488 114.554 0.103 0.000 2.799 305 T HA 0.293 4.643 4.350 -0.000 0.000 0.286 305 T C 1.289 176.242 174.700 0.422 0.000 0.973 305 T CA 0.182 62.411 62.100 0.216 0.000 1.035 305 T CB 1.412 70.337 68.868 0.095 0.000 0.932 305 T HN 1.140 nan 8.240 nan 0.000 0.469 306 V N 2.774 122.958 119.914 0.449 0.000 2.469 306 V HA -0.128 3.992 4.120 -0.000 0.000 0.251 306 V C 2.453 178.798 176.094 0.419 0.000 1.064 306 V CA 1.964 64.516 62.300 0.421 0.000 1.066 306 V CB -1.393 30.529 31.823 0.165 0.000 0.667 306 V HN 0.894 nan 8.190 nan 0.000 0.461 307 A N -0.527 122.448 122.820 0.258 0.000 1.902 307 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 307 A C 2.272 180.017 177.584 0.269 0.000 1.181 307 A CA 1.970 54.133 52.037 0.211 0.000 0.623 307 A CB -0.636 18.433 19.000 0.116 0.000 0.818 307 A HN 0.657 nan 8.150 nan 0.000 0.443 308 Q N -1.922 118.026 119.800 0.247 0.000 2.030 308 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 308 Q C 1.975 178.130 176.000 0.259 0.000 0.986 308 Q CA 2.022 57.947 55.803 0.202 0.000 0.843 308 Q CB -0.378 28.456 28.738 0.161 0.000 0.904 308 Q HN 0.797 nan 8.270 nan 0.000 0.420 309 Y N 0.068 120.527 120.300 0.265 0.000 2.040 309 Y HA -0.309 4.240 4.550 -0.000 0.000 0.275 309 Y C 1.675 177.676 175.900 0.168 0.000 1.171 309 Y CA 1.975 60.221 58.100 0.242 0.000 1.123 309 Y CB -0.351 38.335 38.460 0.376 0.000 0.963 309 Y HN 0.102 nan 8.280 nan 0.000 0.493 310 F N 0.020 120.177 119.950 0.345 0.000 2.641 310 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 310 F C 2.268 178.168 175.800 0.167 0.000 1.146 310 F CA 1.094 59.273 58.000 0.298 0.000 1.464 310 F CB -0.256 38.875 39.000 0.218 0.000 1.101 310 F HN 0.023 nan 8.300 nan 0.000 0.585 311 K N 0.251 120.788 120.400 0.228 0.000 2.244 311 K HA 0.020 4.339 4.320 -0.000 0.000 0.200 311 K C 1.692 178.310 176.600 0.030 0.000 1.052 311 K CA 0.788 57.152 56.287 0.128 0.000 0.980 311 K CB 0.113 32.681 32.500 0.113 0.000 0.838 311 K HN 0.293 nan 8.250 nan 0.000 0.481 312 Q N 0.123 119.904 119.800 -0.031 0.000 2.013 312 Q HA -0.036 4.304 4.340 -0.000 0.000 0.195 312 Q C 2.085 177.945 176.000 -0.233 0.000 0.974 312 Q CA 1.104 56.841 55.803 -0.110 0.000 0.826 312 Q CB -0.100 28.575 28.738 -0.106 0.000 0.895 312 Q HN 0.087 nan 8.270 nan 0.000 0.448 313 K N -0.173 119.951 120.400 -0.459 0.000 2.155 313 K HA -0.114 4.206 4.320 -0.000 0.000 0.203 313 K C 0.914 177.048 176.600 -0.777 0.000 1.052 313 K CA 1.136 56.985 56.287 -0.731 0.000 0.948 313 K CB 0.222 31.962 32.500 -1.266 0.000 0.728 313 K HN 0.150 nan 8.250 nan 0.000 0.448 314 Y N -0.039 120.143 120.300 -0.197 0.000 2.481 314 Y HA 0.218 4.768 4.550 -0.000 0.000 0.247 314 Y C -0.041 175.862 175.900 0.006 0.000 1.151 314 Y CA -0.562 57.501 58.100 -0.062 0.000 1.238 314 Y CB 0.485 38.943 38.460 -0.003 0.000 1.179 314 Y HN 0.079 nan 8.280 nan 0.000 0.524 315 N N 1.608 120.356 118.700 0.080 0.000 2.671 315 N HA -0.195 4.545 4.740 -0.000 0.000 0.261 315 N C -1.435 174.153 175.510 0.131 0.000 1.053 315 N CA 0.991 54.088 53.050 0.078 0.000 0.732 315 N CB -1.030 37.483 38.487 0.043 0.000 0.887 315 N HN 0.479 nan 8.380 nan 0.000 0.546 316 L N -0.280 121.049 121.223 0.177 0.000 2.555 316 L HA 0.491 4.831 4.340 -0.000 0.000 0.264 316 L C -0.367 176.599 176.870 0.159 0.000 0.972 316 L CA -0.798 54.147 54.840 0.174 0.000 0.876 316 L CB 1.667 43.862 42.059 0.228 0.000 1.216 316 L HN -0.083 nan 8.230 nan 0.000 0.415 317 Q N 3.710 123.570 119.800 0.100 0.000 2.274 317 Q HA 0.332 4.672 4.340 -0.000 0.000 0.280 317 Q C -0.345 175.690 176.000 0.060 0.000 1.047 317 Q CA 0.223 56.071 55.803 0.076 0.000 0.907 317 Q CB 1.589 30.352 28.738 0.042 0.000 1.171 317 Q HN 0.742 nan 8.270 nan 0.000 0.381 318 L N 2.962 124.219 121.223 0.055 0.000 2.416 318 L HA 0.025 4.365 4.340 -0.000 0.000 0.272 318 L C 1.678 178.530 176.870 -0.031 0.000 1.161 318 L CA 0.076 54.927 54.840 0.018 0.000 0.845 318 L CB 0.327 42.391 42.059 0.009 0.000 1.119 318 L HN 0.533 nan 8.230 nan 0.000 0.464 319 K N 2.297 122.642 120.400 -0.092 0.000 2.155 319 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 319 K C -0.305 175.977 176.600 -0.531 0.000 1.052 319 K CA 1.336 57.415 56.287 -0.346 0.000 0.948 319 K CB 0.122 32.322 32.500 -0.499 0.000 0.728 319 K HN 0.423 nan 8.250 nan 0.000 0.448 320 Y N -0.566 119.737 120.300 0.004 0.000 2.562 320 Y HA 0.244 4.793 4.550 -0.000 0.000 0.363 320 Y C -2.232 173.577 175.900 -0.152 0.000 0.991 320 Y CA -2.258 55.774 58.100 -0.112 0.000 1.121 320 Y CB 1.046 39.310 38.460 -0.328 0.000 1.159 320 Y HN 0.013 nan 8.280 nan 0.000 0.651 321 P HA -0.120 nan 4.420 nan 0.000 0.230 321 P C 0.753 178.140 177.300 0.145 0.000 1.158 321 P CA 1.526 64.695 63.100 0.117 0.000 0.769 321 P CB -0.025 31.752 31.700 0.129 0.000 0.807 322 H N -2.840 116.279 119.070 0.083 0.000 2.535 322 H HA 0.191 4.747 4.556 -0.000 0.000 0.273 322 H C 0.749 176.104 175.328 0.046 0.000 0.983 322 H CA -0.235 55.854 56.048 0.068 0.000 1.238 322 H CB -0.712 29.084 29.762 0.058 0.000 1.412 322 H HN 0.031 nan 8.280 nan 0.000 0.562 323 L N 1.468 122.501 121.223 -0.318 0.000 2.421 323 L HA 0.346 4.686 4.340 -0.000 0.000 0.263 323 L C -2.029 174.779 176.870 -0.104 0.000 1.122 323 L CA -2.441 52.262 54.840 -0.228 0.000 0.804 323 L CB 0.851 42.710 42.059 -0.334 0.000 1.150 323 L HN 0.077 nan 8.230 nan 0.000 0.457 324 P HA 0.115 nan 4.420 nan 0.000 0.275 324 P C -1.054 176.234 177.300 -0.021 0.000 1.270 324 P CA -0.494 62.594 63.100 -0.020 0.000 0.791 324 P CB 0.549 32.269 31.700 0.033 0.000 1.089 325 C N -0.510 118.775 119.300 -0.025 0.000 2.470 325 C HA 0.546 5.006 4.460 -0.000 0.000 0.341 325 C C 0.193 175.203 174.990 0.034 0.000 1.190 325 C CA -0.559 58.445 59.018 -0.023 0.000 1.904 325 C CB 0.440 28.155 27.740 -0.042 0.000 2.354 325 C HN 0.402 nan 8.230 nan 0.000 0.509 326 L N 1.671 122.911 121.223 0.029 0.000 2.357 326 L HA 0.477 4.816 4.340 -0.000 0.000 0.273 326 L C 0.089 177.000 176.870 0.068 0.000 1.080 326 L CA -0.056 54.802 54.840 0.031 0.000 0.803 326 L CB 0.783 42.833 42.059 -0.015 0.000 1.174 326 L HN 0.693 nan 8.230 nan 0.000 0.443 327 Q N 2.516 122.363 119.800 0.078 0.000 2.271 327 Q HA 0.575 4.915 4.340 -0.000 0.000 0.258 327 Q C -1.169 174.808 176.000 -0.039 0.000 0.936 327 Q CA -0.666 55.178 55.803 0.068 0.000 0.909 327 Q CB 1.897 30.721 28.738 0.145 0.000 1.253 327 Q HN 0.531 nan 8.270 nan 0.000 0.440 328 V N 0.742 120.588 119.914 -0.113 0.000 3.001 328 V HA 0.989 5.109 4.120 -0.000 0.000 0.314 328 V C 0.343 176.430 176.094 -0.012 0.000 1.099 328 V CA 0.168 62.431 62.300 -0.062 0.000 0.989 328 V CB 0.928 32.660 31.823 -0.152 0.000 1.040 328 V HN 1.090 nan 8.190 nan 0.000 0.434 329 G N 2.021 110.865 108.800 0.072 0.000 2.642 329 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.231 329 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.231 329 G C -0.362 174.524 174.900 -0.022 0.000 1.338 329 G CA 0.170 45.301 45.100 0.051 0.000 0.883 329 G HN 1.280 nan 8.290 nan 0.000 0.570 330 Q N 0.794 120.568 119.800 -0.043 0.000 2.315 330 Q HA 0.302 4.642 4.340 -0.000 0.000 0.289 330 Q C 1.596 177.517 176.000 -0.132 0.000 1.044 330 Q CA 0.726 56.484 55.803 -0.074 0.000 0.920 330 Q CB 0.751 29.444 28.738 -0.074 0.000 1.214 330 Q HN 0.672 nan 8.270 nan 0.000 0.392 331 E N 2.138 122.265 120.200 -0.123 0.000 2.026 331 E HA -0.326 4.024 4.350 -0.000 0.000 0.206 331 E C 1.485 177.838 176.600 -0.413 0.000 1.028 331 E CA 1.536 57.836 56.400 -0.166 0.000 0.845 331 E CB -0.081 29.568 29.700 -0.084 0.000 0.772 331 E HN 0.581 nan 8.360 nan 0.000 0.462 332 Q N 0.408 120.000 119.800 -0.347 0.000 2.528 332 Q HA -0.191 4.148 4.340 -0.000 0.000 0.217 332 Q C 1.794 177.486 176.000 -0.513 0.000 0.988 332 Q CA 0.944 56.484 55.803 -0.440 0.000 0.900 332 Q CB -0.091 28.550 28.738 -0.161 0.000 0.947 332 Q HN 0.125 nan 8.270 nan 0.000 0.502 333 K N -0.503 119.646 120.400 -0.418 0.000 2.361 333 K HA -0.059 4.261 4.320 -0.000 0.000 0.196 333 K C -0.429 176.017 176.600 -0.256 0.000 1.039 333 K CA 0.075 56.212 56.287 -0.251 0.000 1.001 333 K CB 0.425 32.836 32.500 -0.150 0.000 0.795 333 K HN 0.251 nan 8.250 nan 0.000 0.495 334 H N 0.738 119.688 119.070 -0.200 0.000 2.506 334 H HA -0.127 4.429 4.556 -0.000 0.000 0.323 334 H C -0.918 173.924 175.328 -0.809 0.000 1.076 334 H CA 1.090 56.871 56.048 -0.445 0.000 1.108 334 H CB -2.287 27.357 29.762 -0.196 0.000 1.569 334 H HN 0.094 nan 8.280 nan 0.000 0.399 335 T N 1.750 115.941 114.554 -0.604 0.000 2.744 335 T HA 0.460 4.810 4.350 -0.000 0.000 0.291 335 T C 0.417 174.735 174.700 -0.638 0.000 0.957 335 T CA -0.422 61.343 62.100 -0.560 0.000 1.002 335 T CB 0.623 69.312 68.868 -0.298 0.000 0.919 335 T HN 0.190 nan 8.240 nan 0.000 0.468 336 Y N 2.597 122.755 120.300 -0.238 0.000 2.377 336 Y HA 0.638 5.188 4.550 -0.000 0.000 0.339 336 Y C -0.368 175.378 175.900 -0.258 0.000 1.011 336 Y CA -1.447 56.527 58.100 -0.211 0.000 1.093 336 Y CB 1.176 39.538 38.460 -0.164 0.000 1.201 336 Y HN 0.300 nan 8.280 nan 0.000 0.455 337 L N 5.240 126.412 121.223 -0.085 0.000 2.386 337 L HA 0.585 4.925 4.340 -0.000 0.000 0.271 337 L C -2.586 174.152 176.870 -0.219 0.000 0.993 337 L CA -2.789 51.934 54.840 -0.194 0.000 0.819 337 L CB 1.831 43.746 42.059 -0.241 0.000 1.294 337 L HN 0.386 nan 8.230 nan 0.000 0.414 338 P HA 0.223 nan 4.420 nan 0.000 0.271 338 P C 1.025 178.189 177.300 -0.227 0.000 1.216 338 P CA -0.302 62.591 63.100 -0.344 0.000 0.776 338 P CB 0.670 32.021 31.700 -0.582 0.000 0.881 339 L N 1.757 122.903 121.223 -0.130 0.000 2.079 339 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 339 L C 2.032 178.854 176.870 -0.080 0.000 1.081 339 L CA 1.789 56.585 54.840 -0.074 0.000 0.752 339 L CB -0.900 41.111 42.059 -0.080 0.000 0.896 339 L HN 0.492 nan 8.230 nan 0.000 0.433 340 E N 0.207 120.357 120.200 -0.083 0.000 2.114 340 E HA -0.239 4.111 4.350 -0.000 0.000 0.199 340 E C 1.946 178.529 176.600 -0.028 0.000 1.008 340 E CA 1.940 58.327 56.400 -0.022 0.000 0.810 340 E CB -0.239 29.473 29.700 0.019 0.000 0.739 340 E HN 0.538 nan 8.360 nan 0.000 0.456 341 V N -1.561 118.294 119.914 -0.098 0.000 3.630 341 V HA 0.097 4.217 4.120 -0.000 0.000 0.273 341 V C 0.426 176.540 176.094 0.034 0.000 1.248 341 V CA -0.219 62.067 62.300 -0.023 0.000 1.170 341 V CB -0.722 31.031 31.823 -0.116 0.000 0.899 341 V HN 0.103 nan 8.190 nan 0.000 0.457 342 C N 1.487 120.789 119.300 0.003 0.000 2.382 342 C HA 0.699 5.159 4.460 -0.000 0.000 0.327 342 C C 0.070 175.078 174.990 0.030 0.000 1.250 342 C CA -0.376 58.657 59.018 0.025 0.000 1.707 342 C CB 0.502 28.245 27.740 0.005 0.000 2.272 342 C HN 0.642 nan 8.230 nan 0.000 0.506 343 N N 1.055 119.774 118.700 0.032 0.000 2.258 343 N HA 0.574 5.313 4.740 -0.000 0.000 0.299 343 N C -0.907 174.596 175.510 -0.013 0.000 1.047 343 N CA -0.421 52.639 53.050 0.016 0.000 0.814 343 N CB 1.061 39.561 38.487 0.023 0.000 1.413 343 N HN 0.540 nan 8.380 nan 0.000 0.478 344 I N 1.678 122.216 120.570 -0.053 0.000 2.471 344 I HA 0.109 4.279 4.170 -0.000 0.000 0.286 344 I C -0.188 175.883 176.117 -0.076 0.000 1.079 344 I CA -0.527 60.704 61.300 -0.115 0.000 1.398 344 I CB 0.638 38.487 38.000 -0.250 0.000 1.403 344 I HN 0.104 nan 8.210 nan 0.000 0.530 345 V N 7.255 127.130 119.914 -0.065 0.000 2.408 345 V HA 0.277 4.396 4.120 -0.000 0.000 0.267 345 V C 0.741 176.802 176.094 -0.054 0.000 1.047 345 V CA -0.563 61.710 62.300 -0.044 0.000 0.937 345 V CB 0.922 32.727 31.823 -0.030 0.000 0.999 345 V HN 0.838 nan 8.190 nan 0.000 0.472 346 A N 4.643 127.438 122.820 -0.042 0.000 2.401 346 A HA 0.656 4.976 4.320 -0.000 0.000 0.259 346 A C 0.951 178.518 177.584 -0.030 0.000 1.103 346 A CA 0.232 52.246 52.037 -0.038 0.000 0.789 346 A CB 0.327 19.312 19.000 -0.026 0.000 1.035 346 A HN 1.035 nan 8.150 nan 0.000 0.491 347 G N 0.249 109.032 108.800 -0.029 0.000 2.664 347 G HA2 0.393 4.353 3.960 -0.000 0.000 0.242 347 G HA3 0.393 4.353 3.960 -0.000 0.000 0.242 347 G C 0.155 175.044 174.900 -0.017 0.000 1.225 347 G CA -0.236 44.850 45.100 -0.023 0.000 0.849 347 G HN 0.778 nan 8.290 nan 0.000 0.581 348 Q N 0.118 119.909 119.800 -0.015 0.000 2.106 348 Q HA 0.132 4.472 4.340 -0.000 0.000 0.273 348 Q C 0.808 176.802 176.000 -0.010 0.000 0.853 348 Q CA -0.381 55.415 55.803 -0.012 0.000 1.118 348 Q CB 0.941 29.671 28.738 -0.012 0.000 1.240 348 Q HN 0.517 nan 8.270 nan 0.000 0.445 349 R N 0.000 120.494 120.500 -0.010 0.000 2.786 349 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 349 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 349 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 349 R HN 0.000 nan 8.270 nan 0.000 0.535