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 1n7s_1_B DATA FIRST_RESID 189 DATA SEQUENCE GSALSEIETR HSEIIKLENS IRELHDMFMD MAMLVESQGE MIDRIEYNVE DATA SEQUENCE HAVDYVERAV SDTKKAVK 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 189 G HA2 0.000 nan 3.960 nan 0.000 0.244 189 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 189 G C 0.000 174.901 174.900 0.001 0.000 0.946 189 G CA 0.000 45.100 45.100 0.001 0.000 0.502 190 S N -1.528 114.173 115.700 0.002 0.000 3.432 190 S HA 0.254 4.724 4.470 0.000 0.000 0.521 190 S C 0.661 175.263 174.600 0.002 0.000 0.696 190 S CA 0.972 59.174 58.200 0.003 0.000 1.382 190 S CB -1.247 61.956 63.200 0.004 0.000 0.981 190 S HN 2.432 nan 8.310 nan 0.000 0.813 191 A N 5.961 128.783 122.820 0.003 0.000 2.448 191 A HA 0.440 4.760 4.320 0.000 0.000 0.239 191 A C 1.602 179.187 177.584 0.002 0.000 1.080 191 A CA -0.007 52.031 52.037 0.002 0.000 0.779 191 A CB 0.103 19.104 19.000 0.002 0.000 1.026 191 A HN 0.972 nan 8.150 nan 0.000 0.499 192 L N 1.760 122.983 121.223 -0.001 0.000 2.081 192 L HA -0.196 4.144 4.340 0.000 0.000 0.212 192 L C 2.914 179.785 176.870 0.002 0.000 1.080 192 L CA 2.731 57.569 54.840 -0.003 0.000 0.754 192 L CB -1.603 40.452 42.059 -0.007 0.000 0.893 192 L HN 1.030 nan 8.230 nan 0.000 0.433 193 S N -0.868 114.835 115.700 0.004 0.000 2.382 193 S HA -0.214 4.256 4.470 0.000 0.000 0.228 193 S C 1.675 176.283 174.600 0.014 0.000 1.027 193 S CA 1.243 59.448 58.200 0.009 0.000 0.991 193 S CB -0.386 62.819 63.200 0.008 0.000 0.823 193 S HN 0.531 nan 8.310 nan 0.000 0.469 194 E N 1.235 121.442 120.200 0.012 0.000 2.072 194 E HA 0.002 4.352 4.350 0.000 0.000 0.191 194 E C 2.100 178.714 176.600 0.023 0.000 0.985 194 E CA 1.347 57.756 56.400 0.016 0.000 0.801 194 E CB -0.389 29.318 29.700 0.011 0.000 0.750 194 E HN 0.575 nan 8.360 nan 0.000 0.452 195 I N 1.105 121.687 120.570 0.020 0.000 2.226 195 I HA -0.256 3.914 4.170 0.000 0.000 0.245 195 I C 2.622 178.768 176.117 0.048 0.000 1.100 195 I CA 1.209 62.524 61.300 0.026 0.000 1.374 195 I CB -0.177 37.828 38.000 0.008 0.000 1.057 195 I HN 0.120 nan 8.210 nan 0.000 0.413 196 E N 0.522 120.744 120.200 0.036 0.000 2.106 196 E HA -0.183 4.167 4.350 0.000 0.000 0.192 196 E C 2.058 178.716 176.600 0.096 0.000 0.984 196 E CA 1.645 58.080 56.400 0.058 0.000 0.806 196 E CB 0.129 29.844 29.700 0.025 0.000 0.750 196 E HN 0.357 nan 8.360 nan 0.000 0.458 197 T N 0.372 114.961 114.554 0.059 0.000 2.777 197 T HA -0.152 4.198 4.350 0.000 0.000 0.266 197 T C 1.805 176.534 174.700 0.048 0.000 1.040 197 T CA 1.307 63.435 62.100 0.047 0.000 1.141 197 T CB -0.215 68.670 68.868 0.028 0.000 0.868 197 T HN 0.171 nan 8.240 nan 0.000 0.444 198 R N -0.011 120.520 120.500 0.052 0.000 2.081 198 R HA -0.181 4.159 4.340 0.000 0.000 0.235 198 R C 2.391 178.723 176.300 0.053 0.000 1.131 198 R CA 1.893 58.019 56.100 0.043 0.000 0.960 198 R CB -0.383 29.942 30.300 0.042 0.000 0.856 198 R HN 0.532 nan 8.270 nan 0.000 0.436 199 H N -0.218 118.851 119.070 -0.001 0.000 2.352 199 H HA -0.087 4.469 4.556 0.000 0.000 0.299 199 H C 2.163 177.490 175.328 -0.001 0.000 1.097 199 H CA 2.276 58.323 56.048 -0.002 0.000 1.311 199 H CB -0.315 29.446 29.762 -0.002 0.000 1.377 199 H HN 0.208 nan 8.280 nan 0.000 0.504 200 S N -0.565 115.120 115.700 -0.025 0.000 2.368 200 S HA -0.151 4.319 4.470 0.000 0.000 0.225 200 S C 1.993 176.534 174.600 -0.098 0.000 1.030 200 S CA 1.385 59.538 58.200 -0.078 0.000 0.999 200 S CB -0.206 63.004 63.200 0.017 0.000 0.844 200 S HN 0.518 nan 8.310 nan 0.000 0.459 201 E N 0.883 121.050 120.200 -0.056 0.000 2.150 201 E HA -0.013 4.337 4.350 0.000 0.000 0.193 201 E C 2.056 178.617 176.600 -0.066 0.000 0.985 201 E CA 0.800 57.173 56.400 -0.045 0.000 0.814 201 E CB -0.379 29.310 29.700 -0.019 0.000 0.752 201 E HN 0.603 nan 8.360 nan 0.000 0.466 202 I N 0.816 121.331 120.570 -0.093 0.000 2.252 202 I HA -0.230 3.940 4.170 0.000 0.000 0.245 202 I C 2.118 178.158 176.117 -0.127 0.000 1.102 202 I CA 0.575 61.819 61.300 -0.095 0.000 1.385 202 I CB -0.126 37.823 38.000 -0.084 0.000 1.064 202 I HN 0.060 nan 8.210 nan 0.000 0.414 203 I N 1.012 121.453 120.570 -0.216 0.000 2.286 203 I HA -0.258 3.912 4.170 0.000 0.000 0.248 203 I C 2.373 178.429 176.117 -0.102 0.000 1.115 203 I CA 1.619 62.807 61.300 -0.187 0.000 1.392 203 I CB -1.124 36.714 38.000 -0.270 0.000 1.065 203 I HN 0.251 nan 8.210 nan 0.000 0.418 204 K N 0.197 120.546 120.400 -0.085 0.000 2.097 204 K HA -0.178 4.142 4.320 0.000 0.000 0.205 204 K C 2.052 178.632 176.600 -0.034 0.000 1.050 204 K CA 0.979 57.237 56.287 -0.047 0.000 0.938 204 K CB -0.282 32.196 32.500 -0.036 0.000 0.718 204 K HN 0.123 nan 8.250 nan 0.000 0.442 205 L N 1.832 123.032 121.223 -0.038 0.000 2.056 205 L HA -0.151 4.189 4.340 0.000 0.000 0.207 205 L C 2.207 179.064 176.870 -0.023 0.000 1.078 205 L CA 1.791 56.616 54.840 -0.024 0.000 0.749 205 L CB -0.396 41.648 42.059 -0.024 0.000 0.901 205 L HN 0.173 nan 8.230 nan 0.000 0.433 206 E N -0.733 119.445 120.200 -0.037 0.000 2.077 206 E HA -0.249 4.101 4.350 0.000 0.000 0.193 206 E C 1.776 178.362 176.600 -0.024 0.000 0.989 206 E CA 1.299 57.678 56.400 -0.035 0.000 0.800 206 E CB -0.025 29.646 29.700 -0.048 0.000 0.746 206 E HN 0.577 nan 8.360 nan 0.000 0.452 207 N N 0.185 118.871 118.700 -0.024 0.000 2.166 207 N HA -0.096 4.644 4.740 0.000 0.000 0.186 207 N C 1.897 177.410 175.510 0.006 0.000 1.019 207 N CA 1.135 54.178 53.050 -0.011 0.000 0.856 207 N CB -0.309 38.170 38.487 -0.014 0.000 0.993 207 N HN 0.035 nan 8.380 nan 0.000 0.426 208 S N 0.951 116.655 115.700 0.006 0.000 2.383 208 S HA 0.091 4.561 4.470 0.000 0.000 0.227 208 S C 2.057 176.681 174.600 0.040 0.000 1.026 208 S CA 0.391 58.603 58.200 0.021 0.000 0.981 208 S CB -0.021 63.189 63.200 0.016 0.000 0.818 208 S HN 0.263 nan 8.310 nan 0.000 0.472 209 I N 1.067 121.656 120.570 0.031 0.000 2.394 209 I HA -0.157 4.013 4.170 0.000 0.000 0.251 209 I C 2.582 178.743 176.117 0.073 0.000 1.136 209 I CA 0.999 62.327 61.300 0.047 0.000 1.425 209 I CB -0.187 37.823 38.000 0.016 0.000 1.079 209 I HN 0.188 nan 8.210 nan 0.000 0.425 210 R N 0.398 120.922 120.500 0.040 0.000 2.092 210 R HA -0.203 4.137 4.340 0.000 0.000 0.231 210 R C 2.206 178.579 176.300 0.122 0.000 1.119 210 R CA 1.462 57.591 56.100 0.048 0.000 0.970 210 R CB -0.257 30.044 30.300 0.001 0.000 0.864 210 R HN 0.405 nan 8.270 nan 0.000 0.440 211 E N 0.783 121.036 120.200 0.088 0.000 2.077 211 E HA -0.211 4.139 4.350 0.000 0.000 0.193 211 E C 1.895 178.564 176.600 0.114 0.000 0.989 211 E CA 0.907 57.358 56.400 0.085 0.000 0.800 211 E CB 0.021 29.753 29.700 0.052 0.000 0.746 211 E HN 0.114 nan 8.360 nan 0.000 0.452 212 L N 1.502 122.809 121.223 0.139 0.000 2.046 212 L HA -0.205 4.135 4.340 0.000 0.000 0.208 212 L C 2.475 179.527 176.870 0.303 0.000 1.077 212 L CA 2.196 57.156 54.840 0.200 0.000 0.747 212 L CB -0.868 41.315 42.059 0.208 0.000 0.896 212 L HN 0.357 nan 8.230 nan 0.000 0.432 213 H N -0.632 118.532 119.070 0.157 0.000 2.319 213 H HA -0.182 4.374 4.556 0.000 0.000 0.299 213 H C 1.529 176.944 175.328 0.145 0.000 1.092 213 H CA 2.109 58.243 56.048 0.143 0.000 1.302 213 H CB -0.029 29.768 29.762 0.059 0.000 1.373 213 H HN 0.378 nan 8.280 nan 0.000 0.497 214 D N 0.351 120.852 120.400 0.168 0.000 2.178 214 D HA -0.129 4.511 4.640 0.000 0.000 0.201 214 D C 2.505 178.802 176.300 -0.004 0.000 0.980 214 D CA 0.985 55.021 54.000 0.060 0.000 0.842 214 D CB -0.248 40.619 40.800 0.112 0.000 0.948 214 D HN 0.480 nan 8.370 nan 0.000 0.472 215 M N -0.911 118.699 119.600 0.018 0.000 2.132 215 M HA -0.070 4.410 4.480 0.000 0.000 0.263 215 M C 1.853 178.082 176.300 -0.119 0.000 1.065 215 M CA 0.977 56.239 55.300 -0.064 0.000 1.122 215 M CB -0.233 32.305 32.600 -0.104 0.000 1.365 215 M HN -0.055 nan 8.290 nan 0.000 0.411 216 F N 0.277 120.173 119.950 -0.089 0.000 2.186 216 F HA -0.196 4.331 4.527 0.000 0.000 0.299 216 F C 2.461 178.184 175.800 -0.129 0.000 1.090 216 F CA 1.086 59.029 58.000 -0.097 0.000 1.307 216 F CB -0.272 38.671 39.000 -0.095 0.000 1.019 216 F HN 0.077 nan 8.300 nan 0.000 0.489 217 M N -0.336 119.243 119.600 -0.035 0.000 2.117 217 M HA -0.195 4.285 4.480 0.000 0.000 0.262 217 M C 1.749 178.022 176.300 -0.045 0.000 1.065 217 M CA 1.515 56.761 55.300 -0.091 0.000 1.114 217 M CB -1.181 31.299 32.600 -0.200 0.000 1.361 217 M HN 0.065 nan 8.290 nan 0.000 0.408 218 D N -0.046 120.325 120.400 -0.047 0.000 2.117 218 D HA -0.144 4.496 4.640 0.000 0.000 0.198 218 D C 1.910 178.184 176.300 -0.043 0.000 0.982 218 D CA 1.067 55.044 54.000 -0.038 0.000 0.828 218 D CB -0.281 40.496 40.800 -0.038 0.000 0.967 218 D HN 0.246 nan 8.370 nan 0.000 0.464 219 M N 1.413 120.974 119.600 -0.065 0.000 2.080 219 M HA -0.108 4.372 4.480 0.000 0.000 0.260 219 M C 1.944 178.224 176.300 -0.033 0.000 1.068 219 M CA 1.647 56.904 55.300 -0.072 0.000 1.109 219 M CB -0.494 32.024 32.600 -0.137 0.000 1.342 219 M HN -0.040 nan 8.290 nan 0.000 0.405 220 A N 0.074 122.888 122.820 -0.010 0.000 1.902 220 A HA -0.186 4.134 4.320 0.000 0.000 0.217 220 A C 2.397 179.980 177.584 -0.003 0.000 1.181 220 A CA 2.044 54.085 52.037 0.007 0.000 0.623 220 A CB -0.957 18.056 19.000 0.022 0.000 0.818 220 A HN 0.745 nan 8.150 nan 0.000 0.443 221 M N -0.552 119.043 119.600 -0.009 0.000 2.086 221 M HA -0.103 4.377 4.480 0.000 0.000 0.261 221 M C 1.913 178.207 176.300 -0.010 0.000 1.067 221 M CA 1.718 57.013 55.300 -0.008 0.000 1.116 221 M CB -0.296 32.298 32.600 -0.010 0.000 1.348 221 M HN 0.403 nan 8.290 nan 0.000 0.407 222 L N -0.336 120.878 121.223 -0.016 0.000 2.017 222 L HA -0.187 4.153 4.340 0.000 0.000 0.208 222 L C 2.403 179.265 176.870 -0.013 0.000 1.073 222 L CA 0.914 55.744 54.840 -0.016 0.000 0.745 222 L CB -0.723 41.322 42.059 -0.024 0.000 0.894 222 L HN 0.182 nan 8.230 nan 0.000 0.432 223 V N -0.206 119.701 119.914 -0.013 0.000 2.407 223 V HA -0.286 3.834 4.120 0.000 0.000 0.248 223 V C 2.455 178.548 176.094 -0.003 0.000 1.055 223 V CA 1.880 64.175 62.300 -0.008 0.000 1.049 223 V CB -0.424 31.395 31.823 -0.006 0.000 0.662 223 V HN 0.493 nan 8.190 nan 0.000 0.455 224 E N -0.119 120.080 120.200 -0.002 0.000 2.072 224 E HA -0.228 4.122 4.350 0.000 0.000 0.191 224 E C 2.436 179.035 176.600 -0.002 0.000 0.985 224 E CA 1.403 57.803 56.400 -0.000 0.000 0.801 224 E CB -0.166 29.534 29.700 0.001 0.000 0.750 224 E HN 0.531 nan 8.360 nan 0.000 0.452 225 S N -0.012 115.686 115.700 -0.004 0.000 2.368 225 S HA -0.205 4.265 4.470 0.000 0.000 0.225 225 S C 1.917 176.515 174.600 -0.003 0.000 1.030 225 S CA 1.479 59.676 58.200 -0.004 0.000 0.999 225 S CB -0.134 63.062 63.200 -0.006 0.000 0.844 225 S HN 0.316 nan 8.310 nan 0.000 0.459 226 Q N -0.155 119.643 119.800 -0.003 0.000 2.291 226 Q HA 0.036 4.376 4.340 0.000 0.000 0.205 226 Q C 2.261 178.262 176.000 0.001 0.000 0.970 226 Q CA 1.024 56.826 55.803 -0.002 0.000 0.876 226 Q CB -0.490 28.245 28.738 -0.004 0.000 0.935 226 Q HN 0.699 nan 8.270 nan 0.000 0.455 227 G N 0.798 109.599 108.800 0.002 0.000 2.422 227 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 227 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 227 G C 1.025 175.928 174.900 0.005 0.000 1.140 227 G CA 0.470 45.573 45.100 0.005 0.000 0.775 227 G HN 0.314 nan 8.290 nan 0.000 0.545 228 E N -0.144 120.057 120.200 0.001 0.000 2.072 228 E HA -0.052 4.298 4.350 0.000 0.000 0.191 228 E C 2.573 179.174 176.600 0.001 0.000 0.985 228 E CA 0.883 57.282 56.400 -0.002 0.000 0.801 228 E CB -0.160 29.536 29.700 -0.006 0.000 0.750 228 E HN 0.422 nan 8.360 nan 0.000 0.452 229 M N 0.201 119.803 119.600 0.003 0.000 2.099 229 M HA -0.136 4.344 4.480 0.000 0.000 0.262 229 M C 2.289 178.599 176.300 0.016 0.000 1.067 229 M CA 1.353 56.657 55.300 0.008 0.000 1.124 229 M CB -0.208 32.396 32.600 0.006 0.000 1.353 229 M HN 0.105 nan 8.290 nan 0.000 0.410 230 I N 0.225 120.804 120.570 0.016 0.000 2.286 230 I HA -0.290 3.881 4.170 0.000 0.000 0.248 230 I C 1.746 177.884 176.117 0.034 0.000 1.115 230 I CA 1.031 62.345 61.300 0.022 0.000 1.392 230 I CB -0.565 37.445 38.000 0.016 0.000 1.065 230 I HN 0.257 nan 8.210 nan 0.000 0.418 231 D N 0.802 121.221 120.400 0.031 0.000 2.123 231 D HA -0.158 4.482 4.640 0.000 0.000 0.196 231 D C 2.348 178.691 176.300 0.072 0.000 0.992 231 D CA 1.208 55.235 54.000 0.044 0.000 0.833 231 D CB -0.189 40.624 40.800 0.021 0.000 0.954 231 D HN 0.276 nan 8.370 nan 0.000 0.455 232 R N -0.009 120.519 120.500 0.048 0.000 2.075 232 R HA 0.011 4.351 4.340 0.000 0.000 0.232 232 R C 2.569 178.936 176.300 0.112 0.000 1.126 232 R CA 0.578 56.718 56.100 0.066 0.000 0.963 232 R CB -0.283 30.031 30.300 0.024 0.000 0.858 232 R HN 0.241 nan 8.270 nan 0.000 0.435 233 I N 0.805 121.419 120.570 0.073 0.000 2.163 233 I HA -0.295 3.875 4.170 0.000 0.000 0.243 233 I C 2.669 178.829 176.117 0.071 0.000 1.085 233 I CA 1.434 62.772 61.300 0.062 0.000 1.347 233 I CB -0.320 37.703 38.000 0.037 0.000 1.044 233 I HN 0.279 nan 8.210 nan 0.000 0.408 234 E N 0.422 120.668 120.200 0.076 0.000 2.077 234 E HA -0.298 4.052 4.350 0.000 0.000 0.193 234 E C 2.302 178.961 176.600 0.098 0.000 0.989 234 E CA 1.456 57.896 56.400 0.067 0.000 0.800 234 E CB -0.215 29.523 29.700 0.063 0.000 0.746 234 E HN 0.525 nan 8.360 nan 0.000 0.452 235 Y N 1.395 121.721 120.300 0.043 0.000 2.145 235 Y HA -0.183 4.367 4.550 0.000 0.000 0.286 235 Y C 1.774 177.750 175.900 0.127 0.000 1.145 235 Y CA 2.399 60.556 58.100 0.095 0.000 1.148 235 Y CB -0.317 38.159 38.460 0.027 0.000 0.981 235 Y HN 0.103 nan 8.280 nan 0.000 0.507 236 N N -0.839 117.971 118.700 0.183 0.000 2.188 236 N HA -0.175 4.565 4.740 0.000 0.000 0.184 236 N C 1.712 177.214 175.510 -0.014 0.000 1.018 236 N CA 1.357 54.459 53.050 0.086 0.000 0.858 236 N CB -0.121 38.440 38.487 0.124 0.000 0.989 236 N HN 0.172 nan 8.380 nan 0.000 0.426 237 V N 1.624 121.530 119.914 -0.013 0.000 2.379 237 V HA -0.155 3.965 4.120 0.000 0.000 0.245 237 V C 2.027 178.047 176.094 -0.123 0.000 1.044 237 V CA 1.512 63.781 62.300 -0.051 0.000 1.036 237 V CB -0.381 31.426 31.823 -0.027 0.000 0.664 237 V HN 0.302 nan 8.190 nan 0.000 0.453 238 E N -0.757 119.357 120.200 -0.143 0.000 2.110 238 E HA -0.209 4.141 4.350 0.000 0.000 0.193 238 E C 2.108 178.444 176.600 -0.441 0.000 0.988 238 E CA 1.242 57.494 56.400 -0.246 0.000 0.804 238 E CB -0.228 29.329 29.700 -0.239 0.000 0.745 238 E HN 0.725 nan 8.360 nan 0.000 0.458 239 H N -0.027 118.729 119.070 -0.523 0.000 2.428 239 H HA 0.051 4.607 4.556 0.000 0.000 0.296 239 H C 2.137 176.812 175.328 -1.089 0.000 1.062 239 H CA 0.999 56.556 56.048 -0.819 0.000 1.350 239 H CB 0.158 29.456 29.762 -0.773 0.000 1.403 239 H HN 0.147 nan 8.280 nan 0.000 0.533 240 A N 0.836 123.371 122.820 -0.474 0.000 1.930 240 A HA -0.096 4.224 4.320 0.000 0.000 0.217 240 A C 2.748 180.195 177.584 -0.229 0.000 1.175 240 A CA 1.136 53.006 52.037 -0.278 0.000 0.627 240 A CB -0.782 18.170 19.000 -0.080 0.000 0.815 240 A HN 0.170 nan 8.150 nan 0.000 0.443 241 V N 0.698 120.474 119.914 -0.231 0.000 2.287 241 V HA -0.292 3.828 4.120 0.000 0.000 0.248 241 V C 2.410 178.406 176.094 -0.164 0.000 1.053 241 V CA 2.606 64.811 62.300 -0.160 0.000 1.027 241 V CB -0.784 30.946 31.823 -0.155 0.000 0.646 241 V HN 0.768 nan 8.190 nan 0.000 0.447 242 D N -1.035 119.199 120.400 -0.277 0.000 2.117 242 D HA -0.216 4.424 4.640 0.000 0.000 0.197 242 D C 1.999 178.299 176.300 -0.001 0.000 0.987 242 D CA 1.639 55.526 54.000 -0.188 0.000 0.829 242 D CB -0.185 40.439 40.800 -0.292 0.000 0.961 242 D HN 0.496 nan 8.370 nan 0.000 0.460 243 Y N 0.097 120.377 120.300 -0.033 0.000 2.200 243 Y HA -0.036 4.514 4.550 0.000 0.000 0.290 243 Y C 2.653 178.545 175.900 -0.012 0.000 1.137 243 Y CA 0.249 58.342 58.100 -0.012 0.000 1.163 243 Y CB -1.115 37.348 38.460 0.005 0.000 0.988 243 Y HN -0.050 nan 8.280 nan 0.000 0.518 244 V N 0.201 120.185 119.914 0.117 0.000 2.427 244 V HA -0.259 3.861 4.120 0.000 0.000 0.248 244 V C 2.357 178.472 176.094 0.036 0.000 1.051 244 V CA 2.018 64.355 62.300 0.061 0.000 1.048 244 V CB -0.529 31.309 31.823 0.025 0.000 0.666 244 V HN 0.379 nan 8.190 nan 0.000 0.456 245 E N 0.231 120.441 120.200 0.017 0.000 2.085 245 E HA -0.257 4.093 4.350 0.000 0.000 0.194 245 E C 2.433 179.045 176.600 0.021 0.000 0.994 245 E CA 1.460 57.864 56.400 0.006 0.000 0.801 245 E CB -0.045 29.647 29.700 -0.014 0.000 0.743 245 E HN 0.525 nan 8.360 nan 0.000 0.453 246 R N -0.101 120.425 120.500 0.043 0.000 2.075 246 R HA -0.049 4.292 4.340 0.000 0.000 0.232 246 R C 2.437 178.758 176.300 0.033 0.000 1.126 246 R CA 1.004 57.129 56.100 0.041 0.000 0.963 246 R CB -0.263 30.075 30.300 0.063 0.000 0.858 246 R HN 0.173 nan 8.270 nan 0.000 0.435 247 A N 0.640 123.485 122.820 0.043 0.000 1.902 247 A HA -0.141 4.179 4.320 0.000 0.000 0.217 247 A C 2.275 179.871 177.584 0.020 0.000 1.181 247 A CA 1.541 53.596 52.037 0.030 0.000 0.623 247 A CB -0.748 18.274 19.000 0.038 0.000 0.818 247 A HN 0.217 nan 8.150 nan 0.000 0.443 248 V N 0.925 120.850 119.914 0.018 0.000 2.427 248 V HA -0.199 3.921 4.120 0.000 0.000 0.248 248 V C 2.820 178.919 176.094 0.008 0.000 1.051 248 V CA 2.853 65.160 62.300 0.011 0.000 1.048 248 V CB -0.560 31.267 31.823 0.008 0.000 0.666 248 V HN 0.814 nan 8.190 nan 0.000 0.456 249 S N -0.638 115.068 115.700 0.009 0.000 2.382 249 S HA -0.231 4.239 4.470 0.000 0.000 0.228 249 S C 1.713 176.316 174.600 0.006 0.000 1.027 249 S CA 1.650 59.853 58.200 0.006 0.000 0.991 249 S CB -0.655 62.549 63.200 0.007 0.000 0.823 249 S HN 0.659 nan 8.310 nan 0.000 0.469 250 D N 1.945 122.350 120.400 0.008 0.000 2.149 250 D HA -0.030 4.610 4.640 0.000 0.000 0.201 250 D C 2.407 178.709 176.300 0.005 0.000 0.972 250 D CA 1.850 55.853 54.000 0.006 0.000 0.835 250 D CB -0.749 40.054 40.800 0.006 0.000 0.966 250 D HN 0.760 nan 8.370 nan 0.000 0.476 251 T N -1.368 113.190 114.554 0.006 0.000 2.915 251 T HA -0.067 4.283 4.350 0.000 0.000 0.269 251 T C 1.791 176.492 174.700 0.003 0.000 1.071 251 T CA 0.791 62.894 62.100 0.004 0.000 1.132 251 T CB -0.070 68.801 68.868 0.005 0.000 0.878 251 T HN 0.061 nan 8.240 nan 0.000 0.479 252 K N 1.076 121.478 120.400 0.003 0.000 2.097 252 K HA 0.032 4.352 4.320 0.000 0.000 0.205 252 K C 2.515 179.116 176.600 0.002 0.000 1.050 252 K CA 1.128 57.416 56.287 0.002 0.000 0.938 252 K CB -0.056 32.445 32.500 0.002 0.000 0.718 252 K HN 0.371 nan 8.250 nan 0.000 0.442 253 K N 0.446 120.847 120.400 0.002 0.000 2.103 253 K HA -0.023 4.297 4.320 0.000 0.000 0.204 253 K C 2.132 178.733 176.600 0.001 0.000 1.052 253 K CA 0.969 57.257 56.287 0.001 0.000 0.945 253 K CB -0.038 32.463 32.500 0.002 0.000 0.722 253 K HN 0.089 nan 8.250 nan 0.000 0.443 254 A N 1.291 124.112 122.820 0.001 0.000 2.019 254 A HA -0.116 4.204 4.320 0.000 0.000 0.219 254 A C 2.178 179.762 177.584 0.001 0.000 1.164 254 A CA 1.666 53.704 52.037 0.001 0.000 0.644 254 A CB -0.591 18.410 19.000 0.001 0.000 0.805 254 A HN 0.212 nan 8.150 nan 0.000 0.449 255 V N -3.460 116.455 119.914 0.001 0.000 3.623 255 V HA 0.194 4.314 4.120 0.000 0.000 0.271 255 V C 0.603 176.698 176.094 0.000 0.000 1.248 255 V CA 0.224 62.525 62.300 0.001 0.000 1.156 255 V CB -0.766 31.058 31.823 0.001 0.000 0.870 255 V HN 0.355 nan 8.190 nan 0.000 0.453 256 K N 0.000 120.400 120.400 0.000 0.000 0.000 256 K HA 0.000 4.320 4.320 0.000 0.000 0.000 256 K CA 0.000 56.287 56.287 0.000 0.000 0.000 256 K CB 0.000 32.500 32.500 0.000 0.000 0.000 256 K HN 0.000 nan 8.250 nan 0.000 0.000