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 3fna_1_B DATA FIRST_RESID 206 DATA SEQUENCE GRKLLLRVND IXHTGDEIPH VKKTASLRDA LLEVTRKNLG XTVICDDNXX DATA SEQUENCE IEGIFTDGDL RRVFDXXXXV RRLSIADVXT PGGIRVRPGI LAVEALNLXQ DATA SEQUENCE SRHITSVXVA DGDHLLGVLH XHDLLR 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 206 G HA2 0.000 nan 3.960 nan 0.000 0.244 206 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 206 G C 0.000 174.903 174.900 0.004 0.000 0.946 206 G CA 0.000 45.104 45.100 0.007 0.000 0.502 207 R N 0.853 121.355 120.500 0.004 0.000 2.193 207 R HA 0.309 4.649 4.340 0.000 0.000 0.213 207 R C 2.148 178.449 176.300 0.001 0.000 1.055 207 R CA 1.968 58.069 56.100 0.002 0.000 0.995 207 R CB -0.954 29.347 30.300 0.001 0.000 0.893 207 R HN 0.471 nan 8.270 nan 0.000 0.459 208 K N 0.272 120.674 120.400 0.002 0.000 2.097 208 K HA 0.037 4.357 4.320 0.000 0.000 0.206 208 K C 2.081 178.681 176.600 -0.000 0.000 1.049 208 K CA 1.346 57.633 56.287 0.001 0.000 0.933 208 K CB -0.296 32.206 32.500 0.003 0.000 0.717 208 K HN 0.361 nan 8.250 nan 0.000 0.442 209 L N 0.728 121.952 121.223 0.001 0.000 2.189 209 L HA -0.203 4.137 4.340 0.000 0.000 0.214 209 L C 1.943 178.812 176.870 -0.001 0.000 1.097 209 L CA 1.001 55.841 54.840 0.000 0.000 0.764 209 L CB -0.282 41.777 42.059 0.001 0.000 0.900 209 L HN 0.201 nan 8.230 nan 0.000 0.436 210 L N -0.558 120.664 121.223 -0.001 0.000 2.591 210 L HA 0.032 4.372 4.340 0.000 0.000 0.228 210 L C 0.242 177.111 176.870 -0.002 0.000 1.133 210 L CA -0.378 54.461 54.840 -0.001 0.000 0.880 210 L CB 0.130 42.188 42.059 -0.001 0.000 1.033 210 L HN 0.110 nan 8.230 nan 0.000 0.450 211 L N -0.004 121.218 121.223 -0.003 0.000 2.418 211 L HA 0.237 4.578 4.340 0.000 0.000 0.265 211 L C 0.734 177.601 176.870 -0.005 0.000 1.143 211 L CA -0.069 54.768 54.840 -0.004 0.000 0.809 211 L CB 0.462 42.517 42.059 -0.006 0.000 1.124 211 L HN 0.065 nan 8.230 nan 0.000 0.456 212 R N 0.626 121.123 120.500 -0.005 0.000 2.543 212 R HA 0.134 4.474 4.340 0.000 0.000 0.277 212 R C 1.167 177.463 176.300 -0.007 0.000 1.074 212 R CA -0.525 55.573 56.100 -0.004 0.000 1.076 212 R CB 0.545 30.844 30.300 -0.002 0.000 0.993 212 R HN 0.383 nan 8.270 nan 0.000 0.459 213 V N 2.697 122.607 119.914 -0.005 0.000 2.380 213 V HA -0.329 3.791 4.120 0.000 0.000 0.251 213 V C 2.080 178.168 176.094 -0.009 0.000 1.063 213 V CA 2.359 64.655 62.300 -0.007 0.000 1.055 213 V CB -0.758 31.063 31.823 -0.003 0.000 0.657 213 V HN 0.807 nan 8.190 nan 0.000 0.455 214 N N 0.300 118.997 118.700 -0.005 0.000 2.132 214 N HA -0.226 4.515 4.740 0.000 0.000 0.191 214 N C 1.380 176.883 175.510 -0.012 0.000 1.015 214 N CA 1.909 54.957 53.050 -0.004 0.000 0.864 214 N CB -0.121 38.367 38.487 0.001 0.000 1.006 214 N HN 0.532 nan 8.380 nan 0.000 0.430 215 D N -0.660 119.730 120.400 -0.015 0.000 2.249 215 D HA 0.070 4.710 4.640 0.000 0.000 0.205 215 D C 0.744 177.021 176.300 -0.038 0.000 0.962 215 D CA 0.442 54.429 54.000 -0.021 0.000 0.860 215 D CB 0.417 41.208 40.800 -0.015 0.000 0.955 215 D HN 0.370 nan 8.370 nan 0.000 0.505 219 T N -0.834 113.793 114.554 0.121 0.000 2.907 219 T HA 0.711 5.061 4.350 0.000 0.000 0.290 219 T C 0.903 175.645 174.700 0.070 0.000 1.066 219 T CA 0.062 62.203 62.100 0.069 0.000 1.012 219 T CB 2.628 71.518 68.868 0.036 0.000 1.184 219 T HN 0.951 nan 8.240 nan 0.000 0.522 220 G N 1.563 110.390 108.800 0.045 0.000 2.591 220 G HA2 -0.323 3.637 3.960 0.000 0.000 0.298 220 G HA3 -0.323 3.637 3.960 0.000 0.000 0.298 220 G C 0.383 175.328 174.900 0.075 0.000 1.195 220 G CA 0.803 45.934 45.100 0.051 0.000 0.989 220 G HN 0.824 nan 8.290 nan 0.000 0.551 221 D N 1.236 121.678 120.400 0.069 0.000 2.263 221 D HA 0.068 4.709 4.640 0.000 0.000 0.208 221 D C 2.268 178.606 176.300 0.063 0.000 0.971 221 D CA 1.472 55.512 54.000 0.068 0.000 0.867 221 D CB -0.192 40.635 40.800 0.045 0.000 0.929 221 D HN 0.711 nan 8.370 nan 0.000 0.492 222 E N -0.022 120.219 120.200 0.069 0.000 2.347 222 E HA 0.011 4.361 4.350 0.000 0.000 0.196 222 E C 0.449 177.071 176.600 0.037 0.000 1.008 222 E CA 0.043 56.471 56.400 0.048 0.000 0.852 222 E CB 0.249 30.019 29.700 0.117 0.000 0.783 222 E HN 0.345 nan 8.360 nan 0.000 0.505 223 I N 3.986 124.610 120.570 0.090 0.000 2.517 223 I HA 0.036 4.206 4.170 0.000 0.000 0.285 223 I C -2.108 174.104 176.117 0.159 0.000 1.106 223 I CA -1.838 59.528 61.300 0.110 0.000 1.402 223 I CB 0.314 38.368 38.000 0.091 0.000 1.399 223 I HN -0.216 nan 8.210 nan 0.000 0.535 224 P HA 0.210 nan 4.420 nan 0.000 0.287 224 P C -1.326 176.079 177.300 0.175 0.000 1.294 224 P CA -0.003 63.150 63.100 0.088 0.000 0.776 224 P CB 0.442 32.170 31.700 0.046 0.000 0.889 225 H N 0.758 119.833 119.070 0.008 0.000 3.079 225 H HA 0.714 5.271 4.556 0.001 0.000 0.356 225 H C -1.128 174.203 175.328 0.005 0.000 1.221 225 H CA -1.167 54.886 56.048 0.008 0.000 1.185 225 H CB 1.263 31.026 29.762 0.000 0.000 1.882 225 H HN 0.276 nan 8.280 nan 0.000 0.543 226 V N -0.855 119.073 119.914 0.022 0.000 3.181 226 V HA 0.597 4.717 4.120 0.000 0.000 0.308 226 V C -0.525 175.587 176.094 0.030 0.000 1.214 226 V CA -1.325 60.954 62.300 -0.036 0.000 1.053 226 V CB 2.053 33.848 31.823 -0.046 0.000 1.069 226 V HN 0.872 nan 8.190 nan 0.000 0.441 227 K N 0.862 121.267 120.400 0.008 0.000 2.126 227 K HA 0.340 4.660 4.320 0.000 0.000 0.257 227 K C 1.117 177.717 176.600 0.000 0.000 1.007 227 K CA -0.159 56.139 56.287 0.019 0.000 0.928 227 K CB 1.383 33.890 32.500 0.012 0.000 1.013 227 K HN 0.892 nan 8.250 nan 0.000 0.473 228 K N -0.334 120.069 120.400 0.005 0.000 2.280 228 K HA -0.117 4.203 4.320 0.000 0.000 0.202 228 K C 1.264 177.852 176.600 -0.020 0.000 1.047 228 K CA 1.831 58.114 56.287 -0.006 0.000 0.942 228 K CB -0.158 32.343 32.500 0.003 0.000 0.739 228 K HN 0.632 nan 8.250 nan 0.000 0.457 229 T N -1.747 112.796 114.554 -0.017 0.000 3.148 229 T HA 0.299 4.649 4.350 0.000 0.000 0.253 229 T C 0.846 175.526 174.700 -0.034 0.000 1.134 229 T CA -0.110 61.976 62.100 -0.023 0.000 1.051 229 T CB -0.054 68.804 68.868 -0.016 0.000 0.959 229 T HN 0.332 nan 8.240 nan 0.000 0.525 230 A N 1.770 124.566 122.820 -0.040 0.000 2.498 230 A HA 0.504 4.824 4.320 0.000 0.000 0.239 230 A C 0.778 178.320 177.584 -0.069 0.000 1.068 230 A CA -0.229 51.777 52.037 -0.052 0.000 0.766 230 A CB -0.032 18.934 19.000 -0.057 0.000 1.003 230 A HN 0.521 nan 8.150 nan 0.000 0.497 231 S N 1.024 116.686 115.700 -0.064 0.000 2.579 231 S HA 0.135 4.605 4.470 0.000 0.000 0.275 231 S C 1.236 175.775 174.600 -0.102 0.000 1.345 231 S CA -0.116 58.041 58.200 -0.072 0.000 1.031 231 S CB 0.205 63.373 63.200 -0.053 0.000 0.892 231 S HN 1.078 nan 8.310 nan 0.000 0.529 232 L N 4.881 126.032 121.223 -0.120 0.000 2.012 232 L HA -0.041 4.299 4.340 0.000 0.000 0.210 232 L C 2.607 179.419 176.870 -0.098 0.000 1.073 232 L CA 1.880 56.621 54.840 -0.165 0.000 0.748 232 L CB -0.890 41.078 42.059 -0.153 0.000 0.891 232 L HN 0.808 nan 8.230 nan 0.000 0.431 233 R N -0.375 120.092 120.500 -0.055 0.000 2.112 233 R HA -0.212 4.129 4.340 0.000 0.000 0.242 233 R C 1.950 178.233 176.300 -0.028 0.000 1.137 233 R CA 1.944 58.029 56.100 -0.025 0.000 0.944 233 R CB -0.666 29.622 30.300 -0.019 0.000 0.857 233 R HN 0.467 nan 8.270 nan 0.000 0.435 234 D N 0.019 120.394 120.400 -0.042 0.000 2.144 234 D HA -0.107 4.533 4.640 0.000 0.000 0.199 234 D C 1.764 178.038 176.300 -0.044 0.000 0.984 234 D CA 1.426 55.402 54.000 -0.041 0.000 0.834 234 D CB -0.295 40.477 40.800 -0.046 0.000 0.955 234 D HN 0.275 nan 8.370 nan 0.000 0.465 235 A N 0.626 123.407 122.820 -0.065 0.000 1.883 235 A HA -0.142 4.178 4.320 0.000 0.000 0.217 235 A C 2.326 179.908 177.584 -0.003 0.000 1.186 235 A CA 1.023 53.023 52.037 -0.062 0.000 0.624 235 A CB -0.841 18.062 19.000 -0.161 0.000 0.822 235 A HN 0.230 nan 8.150 nan 0.000 0.444 236 L N -0.678 120.550 121.223 0.008 0.000 2.131 236 L HA -0.153 4.187 4.340 0.000 0.000 0.210 236 L C 2.517 179.410 176.870 0.038 0.000 1.092 236 L CA 0.738 55.616 54.840 0.064 0.000 0.759 236 L CB -0.503 41.602 42.059 0.077 0.000 0.903 236 L HN 0.386 nan 8.230 nan 0.000 0.435 237 L N -0.320 120.910 121.223 0.011 0.000 2.046 237 L HA -0.224 4.116 4.340 0.000 0.000 0.208 237 L C 2.617 179.484 176.870 -0.004 0.000 1.077 237 L CA 1.213 56.053 54.840 0.001 0.000 0.747 237 L CB -0.346 41.707 42.059 -0.011 0.000 0.896 237 L HN 0.258 nan 8.230 nan 0.000 0.432 238 E N 0.059 120.253 120.200 -0.010 0.000 2.072 238 E HA -0.159 4.191 4.350 0.000 0.000 0.191 238 E C 2.065 178.668 176.600 0.004 0.000 0.985 238 E CA 1.193 57.582 56.400 -0.018 0.000 0.801 238 E CB -0.076 29.600 29.700 -0.039 0.000 0.750 238 E HN 0.189 nan 8.360 nan 0.000 0.452 239 V N 0.470 120.405 119.914 0.035 0.000 2.255 239 V HA -0.328 3.792 4.120 0.000 0.000 0.247 239 V C 2.332 178.439 176.094 0.020 0.000 1.051 239 V CA 2.316 64.646 62.300 0.049 0.000 1.018 239 V CB -1.101 30.782 31.823 0.101 0.000 0.641 239 V HN 0.385 nan 8.190 nan 0.000 0.445 240 T N -0.438 114.127 114.554 0.018 0.000 2.674 240 T HA -0.224 4.126 4.350 0.000 0.000 0.265 240 T C 2.049 176.742 174.700 -0.012 0.000 1.039 240 T CA 1.703 63.805 62.100 0.003 0.000 1.150 240 T CB -0.317 68.555 68.868 0.006 0.000 0.864 240 T HN 0.375 nan 8.240 nan 0.000 0.427 241 R N 0.831 121.323 120.500 -0.014 0.000 2.134 241 R HA -0.114 4.226 4.340 0.000 0.000 0.248 241 R C 2.091 178.371 176.300 -0.033 0.000 1.143 241 R CA 1.296 57.383 56.100 -0.022 0.000 0.957 241 R CB -0.076 30.210 30.300 -0.025 0.000 0.867 241 R HN 0.226 nan 8.270 nan 0.000 0.441 242 K N -0.467 119.911 120.400 -0.037 0.000 2.367 242 K HA 0.082 4.403 4.320 0.000 0.000 0.194 242 K C 0.354 176.897 176.600 -0.095 0.000 1.027 242 K CA 0.002 56.252 56.287 -0.061 0.000 1.075 242 K CB 0.261 32.732 32.500 -0.049 0.000 0.845 242 K HN 0.132 nan 8.250 nan 0.000 0.529 243 N N 0.341 118.998 118.700 -0.072 0.000 2.800 243 N HA -0.166 4.574 4.740 0.000 0.000 0.250 243 N C 0.096 175.529 175.510 -0.128 0.000 1.078 243 N CA 0.582 53.576 53.050 -0.092 0.000 0.804 243 N CB -1.353 37.070 38.487 -0.107 0.000 1.135 243 N HN 0.227 nan 8.380 nan 0.000 0.565 244 L N -0.998 120.168 121.223 -0.095 0.000 2.766 244 L HA 0.343 4.683 4.340 0.000 0.000 0.242 244 L C 1.409 178.307 176.870 0.046 0.000 1.136 244 L CA 0.363 55.163 54.840 -0.066 0.000 0.933 244 L CB 0.148 42.196 42.059 -0.017 0.000 1.241 244 L HN 0.287 nan 8.230 nan 0.000 0.522 248 V N 4.191 124.176 119.914 0.118 0.000 2.686 248 V HA 0.575 4.695 4.120 0.000 0.000 0.295 248 V C -0.071 176.090 176.094 0.112 0.000 1.057 248 V CA -0.524 61.838 62.300 0.103 0.000 1.012 248 V CB 1.223 33.092 31.823 0.075 0.000 1.006 248 V HN 0.713 nan 8.190 nan 0.000 0.477 249 I N 4.302 124.924 120.570 0.087 0.000 2.355 249 I HA 0.609 4.779 4.170 0.000 0.000 0.288 249 I C -0.023 176.130 176.117 0.060 0.000 0.999 249 I CA 0.088 61.431 61.300 0.071 0.000 1.163 249 I CB 1.210 39.240 38.000 0.049 0.000 1.316 249 I HN 0.887 nan 8.210 nan 0.000 0.454 250 C N 2.584 121.928 119.300 0.073 0.000 3.311 250 C HA 0.821 5.281 4.460 0.000 0.000 0.325 250 C C -0.454 174.575 174.990 0.065 0.000 1.352 250 C CA -0.921 58.126 59.018 0.048 0.000 1.308 250 C CB 1.304 29.048 27.740 0.006 0.000 1.619 250 C HN 0.814 nan 8.230 nan 0.000 0.469 251 D N 0.509 120.935 120.400 0.044 0.000 2.398 251 D HA 0.197 4.838 4.640 0.000 0.000 0.264 251 D C 0.587 176.923 176.300 0.059 0.000 1.263 251 D CA -0.109 53.920 54.000 0.048 0.000 1.037 251 D CB 0.254 41.076 40.800 0.036 0.000 1.101 251 D HN 0.574 nan 8.370 nan 0.000 0.551 252 D N -1.213 119.221 120.400 0.056 0.000 2.264 252 D HA -0.060 4.580 4.640 0.000 0.000 0.208 252 D C 0.174 176.505 176.300 0.051 0.000 0.966 252 D CA 0.674 54.712 54.000 0.062 0.000 0.864 252 D CB -0.162 40.669 40.800 0.050 0.000 0.933 252 D HN 0.264 nan 8.370 nan 0.000 0.499 257 E N 2.840 123.054 120.200 0.024 0.000 2.290 257 E HA 0.444 4.794 4.350 0.000 0.000 0.197 257 E C 0.750 177.370 176.600 0.033 0.000 0.948 257 E CA 0.350 56.767 56.400 0.027 0.000 0.895 257 E CB 1.034 30.750 29.700 0.027 0.000 0.865 257 E HN 0.782 nan 8.360 nan 0.000 0.486 258 G N 0.196 109.021 108.800 0.042 0.000 2.430 258 G HA2 0.462 4.422 3.960 0.000 0.000 0.300 258 G HA3 0.462 4.422 3.960 0.000 0.000 0.300 258 G C -1.982 172.961 174.900 0.072 0.000 1.330 258 G CA -0.780 44.353 45.100 0.055 0.000 0.813 258 G HN 0.049 nan 8.290 nan 0.000 0.487 259 I N -0.771 119.855 120.570 0.094 0.000 2.769 259 I HA 0.822 4.992 4.170 0.000 0.000 0.298 259 I C -1.967 174.265 176.117 0.191 0.000 1.128 259 I CA -1.306 60.061 61.300 0.111 0.000 1.031 259 I CB 2.243 40.279 38.000 0.061 0.000 1.235 259 I HN 0.525 nan 8.210 nan 0.000 0.423 260 F N 6.155 126.118 119.950 0.021 0.000 2.536 260 F HA 0.583 5.110 4.527 0.000 0.000 0.322 260 F C -0.313 175.501 175.800 0.023 0.000 1.144 260 F CA -0.148 57.865 58.000 0.022 0.000 0.924 260 F CB 1.720 40.735 39.000 0.024 0.000 1.181 260 F HN 0.533 nan 8.300 nan 0.000 0.438 261 T N 0.883 115.122 114.554 -0.524 0.000 2.949 261 T HA 0.320 4.670 4.350 0.000 0.000 0.287 261 T C 0.564 174.949 174.700 -0.524 0.000 1.034 261 T CA -0.659 61.228 62.100 -0.354 0.000 1.018 261 T CB 1.508 70.246 68.868 -0.216 0.000 1.135 261 T HN 0.458 nan 8.240 nan 0.000 0.532 262 D N 0.981 121.237 120.400 -0.241 0.000 2.144 262 D HA 0.003 4.643 4.640 0.000 0.000 0.199 262 D C 2.280 178.460 176.300 -0.199 0.000 0.984 262 D CA 1.728 55.624 54.000 -0.173 0.000 0.834 262 D CB -0.848 39.907 40.800 -0.074 0.000 0.955 262 D HN 0.818 nan 8.370 nan 0.000 0.465 263 G N 1.044 109.729 108.800 -0.192 0.000 2.440 263 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 263 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 263 G C 1.312 176.100 174.900 -0.187 0.000 1.154 263 G CA 0.858 45.866 45.100 -0.153 0.000 0.767 263 G HN 0.163 nan 8.290 nan 0.000 0.552 264 D N 0.098 120.288 120.400 -0.351 0.000 2.178 264 D HA -0.093 4.547 4.640 0.000 0.000 0.201 264 D C 2.382 178.549 176.300 -0.222 0.000 0.980 264 D CA 0.509 54.283 54.000 -0.376 0.000 0.842 264 D CB -0.247 40.142 40.800 -0.684 0.000 0.948 264 D HN 0.246 nan 8.370 nan 0.000 0.472 265 L N 1.300 122.355 121.223 -0.281 0.000 2.012 265 L HA -0.151 4.189 4.340 0.000 0.000 0.210 265 L C 2.375 179.370 176.870 0.208 0.000 1.073 265 L CA 1.646 56.596 54.840 0.183 0.000 0.748 265 L CB -0.443 41.734 42.059 0.197 0.000 0.891 265 L HN -0.119 nan 8.230 nan 0.000 0.431 266 R N -0.636 119.882 120.500 0.031 0.000 2.091 266 R HA -0.177 4.163 4.340 0.000 0.000 0.238 266 R C 2.382 178.750 176.300 0.114 0.000 1.136 266 R CA 1.680 57.785 56.100 0.009 0.000 0.959 266 R CB -0.265 30.000 30.300 -0.059 0.000 0.856 266 R HN 0.324 nan 8.270 nan 0.000 0.437 267 R N -0.007 120.539 120.500 0.077 0.000 2.120 267 R HA -0.071 4.269 4.340 0.000 0.000 0.234 267 R C 2.280 178.665 176.300 0.142 0.000 1.123 267 R CA 1.334 57.486 56.100 0.087 0.000 0.975 267 R CB -0.217 30.110 30.300 0.044 0.000 0.866 267 R HN 0.114 nan 8.270 nan 0.000 0.446 268 V N 0.502 120.538 119.914 0.204 0.000 2.261 268 V HA -0.254 3.866 4.120 0.000 0.000 0.246 268 V C 1.903 178.096 176.094 0.164 0.000 1.047 268 V CA 1.803 64.217 62.300 0.191 0.000 1.015 268 V CB -0.513 31.453 31.823 0.239 0.000 0.642 268 V HN 0.142 nan 8.190 nan 0.000 0.446 269 F N 0.232 120.213 119.950 0.052 0.000 2.091 269 F HA -0.142 4.385 4.527 0.000 0.000 0.299 269 F C 1.478 177.294 175.800 0.027 0.000 1.103 269 F CA 1.211 59.233 58.000 0.036 0.000 1.228 269 F CB -0.602 38.416 39.000 0.031 0.000 0.984 269 F HN 0.212 nan 8.300 nan 0.000 0.477 276 R N 0.031 120.485 120.500 -0.076 0.000 2.549 276 R HA 0.420 4.760 4.340 0.000 0.000 0.344 276 R C 1.109 177.381 176.300 -0.047 0.000 0.979 276 R CA 0.582 56.648 56.100 -0.058 0.000 1.140 276 R CB 0.534 30.807 30.300 -0.045 0.000 1.377 276 R HN 0.700 nan 8.270 nan 0.000 0.541 277 R N 0.649 121.121 120.500 -0.047 0.000 2.609 277 R HA 0.343 4.684 4.340 0.000 0.000 0.326 277 R C -0.199 176.074 176.300 -0.045 0.000 1.090 277 R CA 0.034 56.110 56.100 -0.040 0.000 1.072 277 R CB -0.538 29.742 30.300 -0.033 0.000 1.330 277 R HN -0.088 nan 8.270 nan 0.000 0.572 278 L N 1.360 122.549 121.223 -0.055 0.000 2.350 278 L HA 0.471 4.812 4.340 0.000 0.000 0.275 278 L C 1.066 177.892 176.870 -0.074 0.000 1.099 278 L CA -0.627 54.175 54.840 -0.062 0.000 0.808 278 L CB 1.761 43.777 42.059 -0.072 0.000 1.149 278 L HN 0.382 nan 8.230 nan 0.000 0.442 279 S N 1.667 117.323 115.700 -0.072 0.000 2.693 279 S HA 0.342 4.812 4.470 0.000 0.000 0.276 279 S C 1.058 175.584 174.600 -0.124 0.000 1.192 279 S CA -0.540 57.609 58.200 -0.085 0.000 0.994 279 S CB 0.783 63.947 63.200 -0.060 0.000 1.012 279 S HN 0.510 nan 8.310 nan 0.000 0.550 280 I N 1.705 122.183 120.570 -0.153 0.000 2.361 280 I HA -0.002 4.168 4.170 0.000 0.000 0.251 280 I C 2.400 178.429 176.117 -0.147 0.000 1.133 280 I CA 1.610 62.769 61.300 -0.235 0.000 1.413 280 I CB -1.218 36.647 38.000 -0.225 0.000 1.073 280 I HN 0.871 nan 8.210 nan 0.000 0.424 281 A N -0.002 122.771 122.820 -0.079 0.000 1.883 281 A HA -0.256 4.064 4.320 0.000 0.000 0.217 281 A C 2.012 179.582 177.584 -0.022 0.000 1.186 281 A CA 2.178 54.194 52.037 -0.035 0.000 0.624 281 A CB -0.944 18.043 19.000 -0.023 0.000 0.822 281 A HN 0.500 nan 8.150 nan 0.000 0.444 282 D N -0.616 119.763 120.400 -0.035 0.000 2.263 282 D HA -0.027 4.614 4.640 0.000 0.000 0.208 282 D C 1.132 177.436 176.300 0.006 0.000 0.971 282 D CA 1.456 55.446 54.000 -0.017 0.000 0.867 282 D CB -0.263 40.520 40.800 -0.028 0.000 0.929 282 D HN 0.476 nan 8.370 nan 0.000 0.492 286 P HA 0.495 nan 4.420 nan 0.000 0.271 286 P C 1.145 178.465 177.300 0.034 0.000 1.216 286 P CA 1.012 64.137 63.100 0.043 0.000 0.776 286 P CB 0.811 32.532 31.700 0.035 0.000 0.881 287 G N 1.747 110.565 108.800 0.031 0.000 5.347 287 G HA2 0.064 4.024 3.960 0.000 0.000 0.299 287 G HA3 0.064 4.024 3.960 0.000 0.000 0.299 287 G C 0.439 175.353 174.900 0.024 0.000 1.492 287 G CA 0.416 45.531 45.100 0.025 0.000 0.991 287 G HN 1.178 nan 8.290 nan 0.000 0.749 288 G N -0.461 108.352 108.800 0.023 0.000 2.781 288 G HA2 0.164 4.124 3.960 0.000 0.000 0.683 288 G HA3 0.164 4.124 3.960 0.000 0.000 0.683 288 G C -0.202 174.705 174.900 0.011 0.000 1.390 288 G CA -0.031 45.080 45.100 0.019 0.000 0.850 288 G HN 1.469 nan 8.290 nan 0.000 0.557 289 I N 0.805 121.378 120.570 0.005 0.000 2.396 289 I HA 0.614 4.785 4.170 0.000 0.000 0.292 289 I C 0.697 176.814 176.117 -0.001 0.000 0.999 289 I CA -0.409 60.891 61.300 0.000 0.000 1.310 289 I CB 1.508 39.504 38.000 -0.006 0.000 1.404 289 I HN 0.574 nan 8.210 nan 0.000 0.496 290 R N 4.433 124.933 120.500 0.000 0.000 2.740 290 R HA 0.705 5.045 4.340 0.000 0.000 0.273 290 R C -1.264 175.036 176.300 0.000 0.000 0.998 290 R CA -0.782 55.318 56.100 0.001 0.000 0.900 290 R CB 2.252 32.554 30.300 0.004 0.000 1.223 290 R HN 0.456 nan 8.270 nan 0.000 0.466 291 V N -1.587 118.327 119.914 0.000 0.000 2.919 291 V HA 0.681 4.801 4.120 0.000 0.000 0.316 291 V C -0.173 175.924 176.094 0.005 0.000 1.077 291 V CA -1.322 60.979 62.300 0.001 0.000 0.977 291 V CB 1.821 33.642 31.823 -0.002 0.000 1.039 291 V HN 0.714 nan 8.190 nan 0.000 0.441 292 R N 2.779 123.283 120.500 0.006 0.000 2.582 292 R HA 0.432 4.772 4.340 0.000 0.000 0.271 292 R C -1.888 174.417 176.300 0.008 0.000 1.078 292 R CA -1.356 54.749 56.100 0.009 0.000 1.127 292 R CB 0.060 30.366 30.300 0.009 0.000 1.038 292 R HN 0.564 nan 8.270 nan 0.000 0.500 293 P HA -0.112 nan 4.420 nan 0.000 0.223 293 P C 0.978 178.281 177.300 0.006 0.000 1.151 293 P CA 1.320 64.425 63.100 0.009 0.000 0.787 293 P CB 0.029 31.738 31.700 0.014 0.000 0.788 294 G N 0.674 109.478 108.800 0.006 0.000 2.712 294 G HA2 0.033 3.993 3.960 0.000 0.000 0.212 294 G HA3 0.033 3.993 3.960 0.000 0.000 0.212 294 G C 0.915 175.816 174.900 0.002 0.000 1.142 294 G CA -0.169 44.933 45.100 0.004 0.000 0.789 294 G HN 0.391 nan 8.290 nan 0.000 0.535 295 I N -0.862 119.708 120.570 0.001 0.000 2.836 295 I HA 0.353 4.523 4.170 0.000 0.000 0.285 295 I C 0.245 176.361 176.117 -0.002 0.000 1.174 295 I CA -0.793 60.507 61.300 -0.000 0.000 1.405 295 I CB 0.699 38.699 38.000 -0.001 0.000 1.385 295 I HN -0.228 nan 8.210 nan 0.000 0.594 296 L N 4.597 125.818 121.223 -0.002 0.000 2.452 296 L HA 0.211 4.552 4.340 0.000 0.000 0.267 296 L C 1.763 178.631 176.870 -0.004 0.000 1.188 296 L CA -0.040 54.798 54.840 -0.003 0.000 0.821 296 L CB 1.064 43.122 42.059 -0.002 0.000 1.102 296 L HN 0.976 nan 8.230 nan 0.000 0.470 297 A N 2.608 125.425 122.820 -0.005 0.000 1.908 297 A HA -0.164 4.156 4.320 0.000 0.000 0.218 297 A C 2.123 179.703 177.584 -0.006 0.000 1.181 297 A CA 1.981 54.015 52.037 -0.006 0.000 0.627 297 A CB -0.617 18.381 19.000 -0.005 0.000 0.818 297 A HN 0.646 nan 8.150 nan 0.000 0.445 298 V N 0.302 120.213 119.914 -0.005 0.000 2.392 298 V HA -0.286 3.834 4.120 0.000 0.000 0.249 298 V C 2.231 178.321 176.094 -0.006 0.000 1.059 298 V CA 2.792 65.090 62.300 -0.005 0.000 1.051 298 V CB -0.636 31.186 31.823 -0.003 0.000 0.658 298 V HN 0.740 nan 8.190 nan 0.000 0.455 299 E N 0.309 120.505 120.200 -0.006 0.000 2.051 299 E HA -0.175 4.175 4.350 0.000 0.000 0.192 299 E C 2.327 178.921 176.600 -0.009 0.000 0.991 299 E CA 1.342 57.739 56.400 -0.006 0.000 0.799 299 E CB -0.434 29.263 29.700 -0.004 0.000 0.748 299 E HN 0.702 nan 8.360 nan 0.000 0.449 300 A N 1.368 124.181 122.820 -0.011 0.000 1.902 300 A HA -0.173 4.148 4.320 0.000 0.000 0.217 300 A C 2.183 179.753 177.584 -0.023 0.000 1.181 300 A CA 1.079 53.106 52.037 -0.016 0.000 0.623 300 A CB -0.519 18.472 19.000 -0.015 0.000 0.818 300 A HN 0.217 nan 8.150 nan 0.000 0.443 301 L N 0.509 121.719 121.223 -0.021 0.000 2.017 301 L HA -0.163 4.177 4.340 0.000 0.000 0.208 301 L C 1.862 178.719 176.870 -0.022 0.000 1.073 301 L CA 2.281 57.106 54.840 -0.025 0.000 0.745 301 L CB -0.936 41.113 42.059 -0.017 0.000 0.894 301 L HN 0.328 nan 8.230 nan 0.000 0.432 302 N N -0.038 118.654 118.700 -0.014 0.000 2.094 302 N HA -0.153 4.587 4.740 0.000 0.000 0.191 302 N C 1.018 176.522 175.510 -0.010 0.000 1.023 302 N CA 1.077 54.121 53.050 -0.009 0.000 0.857 302 N CB -0.685 37.798 38.487 -0.006 0.000 1.013 302 N HN 0.285 nan 8.380 nan 0.000 0.426 306 S N 0.722 116.433 115.700 0.017 0.000 2.402 306 S HA -0.018 4.452 4.470 0.000 0.000 0.229 306 S C 1.645 176.262 174.600 0.028 0.000 1.021 306 S CA 0.939 59.149 58.200 0.016 0.000 0.974 306 S CB -0.000 63.202 63.200 0.005 0.000 0.800 306 S HN 0.070 nan 8.310 nan 0.000 0.484 307 R N -0.028 120.490 120.500 0.031 0.000 2.317 307 R HA 0.275 4.615 4.340 0.000 0.000 0.208 307 R C -0.050 176.309 176.300 0.099 0.000 0.914 307 R CA 0.176 56.300 56.100 0.040 0.000 1.060 307 R CB -1.414 28.892 30.300 0.011 0.000 1.015 307 R HN 0.644 nan 8.270 nan 0.000 0.498 308 H N -0.582 118.464 119.070 -0.041 0.000 2.692 308 H HA -0.171 4.385 4.556 0.000 0.000 0.316 308 H C -0.501 174.792 175.328 -0.059 0.000 1.176 308 H CA 0.687 56.707 56.048 -0.046 0.000 1.142 308 H CB -1.418 28.322 29.762 -0.037 0.000 1.475 308 H HN 0.381 nan 8.280 nan 0.000 0.423 309 I N -3.618 116.886 120.570 -0.109 0.000 2.910 309 I HA 0.589 4.760 4.170 0.000 0.000 0.310 309 I C 1.046 177.033 176.117 -0.216 0.000 1.043 309 I CA -0.215 60.991 61.300 -0.157 0.000 1.053 309 I CB 2.350 40.292 38.000 -0.097 0.000 1.242 309 I HN 0.121 nan 8.210 nan 0.000 0.452 310 T N -1.431 112.968 114.554 -0.258 0.000 3.084 310 T HA 0.337 4.687 4.350 0.000 0.000 0.270 310 T C 0.342 174.709 174.700 -0.554 0.000 1.008 310 T CA 0.181 62.037 62.100 -0.407 0.000 0.900 310 T CB -0.568 68.057 68.868 -0.406 0.000 1.084 310 T HN 0.886 nan 8.240 nan 0.000 0.538 311 S N 0.336 115.859 115.700 -0.294 0.000 2.588 311 S HA 0.809 5.279 4.470 0.000 0.000 0.269 311 S C -0.904 173.642 174.600 -0.089 0.000 1.157 311 S CA -0.411 57.671 58.200 -0.197 0.000 0.824 311 S CB 1.838 64.984 63.200 -0.089 0.000 1.126 311 S HN 0.774 nan 8.310 nan 0.000 0.464 315 A N 2.667 125.486 122.820 -0.001 0.000 2.539 315 A HA 0.893 5.213 4.320 0.000 0.000 0.296 315 A C -1.568 176.036 177.584 0.034 0.000 1.073 315 A CA -0.477 51.562 52.037 0.003 0.000 0.700 315 A CB 2.035 21.035 19.000 0.000 0.000 1.296 315 A HN 0.850 nan 8.150 nan 0.000 0.405 316 D N 0.817 121.260 120.400 0.072 0.000 2.472 316 D HA 0.507 5.147 4.640 0.000 0.000 0.234 316 D C 1.044 177.391 176.300 0.078 0.000 1.088 316 D CA 1.307 55.352 54.000 0.075 0.000 0.882 316 D CB 0.412 41.270 40.800 0.097 0.000 1.037 316 D HN 1.462 nan 8.370 nan 0.000 0.520 317 G N 4.670 113.499 108.800 0.048 0.000 2.561 317 G HA2 -0.347 3.613 3.960 0.000 0.000 0.289 317 G HA3 -0.347 3.613 3.960 0.000 0.000 0.289 317 G C 0.804 175.733 174.900 0.047 0.000 1.169 317 G CA 0.482 45.607 45.100 0.042 0.000 0.980 317 G HN 0.600 nan 8.290 nan 0.000 0.550 318 D N 0.775 121.210 120.400 0.058 0.000 2.347 318 D HA 0.014 4.654 4.640 0.000 0.000 0.213 318 D C 0.913 177.254 176.300 0.069 0.000 0.985 318 D CA 0.949 54.980 54.000 0.052 0.000 0.879 318 D CB -0.100 40.729 40.800 0.048 0.000 0.919 318 D HN 0.642 nan 8.370 nan 0.000 0.526 319 H N 0.782 119.848 119.070 -0.007 0.000 2.723 319 H HA 0.336 4.892 4.556 0.000 0.000 0.294 319 H C -0.570 174.747 175.328 -0.019 0.000 1.079 319 H CA -0.794 55.246 56.048 -0.014 0.000 1.411 319 H CB 0.565 30.320 29.762 -0.012 0.000 1.439 319 H HN -0.088 nan 8.280 nan 0.000 0.474 320 L N 5.964 126.927 121.223 -0.435 0.000 2.410 320 L HA 0.095 4.435 4.340 0.000 0.000 0.273 320 L C -0.215 176.422 176.870 -0.389 0.000 1.144 320 L CA 0.521 55.169 54.840 -0.320 0.000 0.863 320 L CB 0.240 42.147 42.059 -0.253 0.000 1.140 320 L HN 0.904 nan 8.230 nan 0.000 0.463 321 L N 4.373 125.490 121.223 -0.176 0.000 2.609 321 L HA 0.532 4.873 4.340 0.000 0.000 0.230 321 L C 0.897 177.738 176.870 -0.048 0.000 1.064 321 L CA 0.351 55.136 54.840 -0.092 0.000 0.873 321 L CB 0.132 42.185 42.059 -0.010 0.000 1.139 321 L HN 0.813 nan 8.230 nan 0.000 0.490 322 G N -0.733 108.047 108.800 -0.033 0.000 2.349 322 G HA2 0.470 4.430 3.960 0.000 0.000 0.294 322 G HA3 0.470 4.430 3.960 0.000 0.000 0.294 322 G C -2.079 172.841 174.900 0.034 0.000 1.380 322 G CA -0.434 44.673 45.100 0.013 0.000 0.811 322 G HN -0.306 nan 8.290 nan 0.000 0.519 323 V N 0.016 119.984 119.914 0.090 0.000 2.735 323 V HA 0.780 4.900 4.120 0.000 0.000 0.310 323 V C -0.919 175.278 176.094 0.172 0.000 1.061 323 V CA -0.766 61.599 62.300 0.108 0.000 0.913 323 V CB 1.762 33.650 31.823 0.108 0.000 1.005 323 V HN 0.919 nan 8.190 nan 0.000 0.428 324 L N 3.833 125.134 121.223 0.130 0.000 2.385 324 L HA 0.659 5.000 4.340 0.000 0.000 0.273 324 L C -0.571 176.380 176.870 0.135 0.000 0.990 324 L CA 0.144 55.060 54.840 0.127 0.000 0.821 324 L CB 1.536 43.622 42.059 0.045 0.000 1.279 324 L HN 0.814 nan 8.230 nan 0.000 0.412 328 D N 1.397 121.963 120.400 0.277 0.000 2.221 328 D HA -0.081 4.560 4.640 0.000 0.000 0.204 328 D C 1.212 177.560 176.300 0.080 0.000 0.982 328 D CA 0.922 55.005 54.000 0.138 0.000 0.857 328 D CB 0.168 41.017 40.800 0.082 0.000 0.934 328 D HN 0.213 nan 8.370 nan 0.000 0.475 329 L N 0.203 121.474 121.223 0.081 0.000 2.650 329 L HA 0.074 4.414 4.340 0.000 0.000 0.235 329 L C 1.801 178.700 176.870 0.048 0.000 1.149 329 L CA 0.599 55.465 54.840 0.044 0.000 0.887 329 L CB -0.554 41.519 42.059 0.023 0.000 1.021 329 L HN 0.055 nan 8.230 nan 0.000 0.441 330 L N -2.759 118.506 121.223 0.071 0.000 2.862 330 L HA 0.289 4.629 4.340 0.000 0.000 0.169 330 L C 1.373 178.270 176.870 0.045 0.000 1.164 330 L CA -0.671 54.205 54.840 0.059 0.000 0.858 330 L CB -0.440 41.668 42.059 0.081 0.000 1.329 330 L HN -0.127 nan 8.230 nan 0.000 0.514 331 R N 0.000 120.531 120.500 0.052 0.000 2.786 331 R HA 0.000 4.340 4.340 0.000 0.000 0.208 331 R CA 0.000 56.120 56.100 0.032 0.000 0.921 331 R CB 0.000 30.324 30.300 0.040 0.000 0.687 331 R HN 0.000 nan 8.270 nan 0.000 0.535