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 2i4s_1_B DATA FIRST_RESID -3 DATA SEQUENCE GAXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXEDK VDAIREAIAR NPQEIFQYVR LSQVKRDDKV LGYRVSPGKD DATA SEQUENCE PVLFESIGLQ DGDXAVALNG LDLTDPNVXN TLFQSXNEXT EXSLTVERDG DATA SEQUENCE QQHDVYIQF 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 -3 G C 0.000 174.903 174.900 0.006 0.000 0.946 -3 G CA 0.000 45.103 45.100 0.005 0.000 0.502 205 D N 1.498 121.899 120.400 0.001 0.000 2.104 205 D HA -0.174 4.466 4.640 -0.001 0.000 0.194 205 D C 1.678 177.977 176.300 -0.002 0.000 0.994 205 D CA 1.381 55.382 54.000 -0.000 0.000 0.830 205 D CB 0.009 40.811 40.800 0.003 0.000 0.959 205 D HN 0.080 nan 8.370 nan 0.000 0.452 206 K N 0.708 121.110 120.400 0.002 0.000 2.032 206 K HA -0.126 4.193 4.320 -0.001 0.000 0.209 206 K C 2.039 178.630 176.600 -0.015 0.000 1.048 206 K CA 0.933 57.222 56.287 0.003 0.000 0.927 206 K CB -0.073 32.436 32.500 0.016 0.000 0.712 206 K HN -0.044 nan 8.250 nan 0.000 0.441 207 V N 1.965 121.868 119.914 -0.019 0.000 2.343 207 V HA -0.246 3.874 4.120 -0.001 0.000 0.247 207 V C 1.769 177.832 176.094 -0.051 0.000 1.051 207 V CA 2.037 64.312 62.300 -0.042 0.000 1.036 207 V CB -0.496 31.313 31.823 -0.023 0.000 0.654 207 V HN 0.368 nan 8.190 nan 0.000 0.451 208 D N 0.408 120.791 120.400 -0.028 0.000 2.117 208 D HA -0.124 4.515 4.640 -0.001 0.000 0.197 208 D C 2.254 178.534 176.300 -0.033 0.000 0.987 208 D CA 1.627 55.613 54.000 -0.024 0.000 0.829 208 D CB -0.322 40.471 40.800 -0.011 0.000 0.961 208 D HN 0.439 nan 8.370 nan 0.000 0.460 209 A N 0.886 123.688 122.820 -0.030 0.000 1.883 209 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 209 A C 2.405 179.953 177.584 -0.060 0.000 1.186 209 A CA 1.070 53.090 52.037 -0.029 0.000 0.624 209 A CB -0.813 18.181 19.000 -0.010 0.000 0.822 209 A HN 0.203 nan 8.150 nan 0.000 0.444 210 I N -0.833 119.673 120.570 -0.107 0.000 2.163 210 I HA -0.323 3.846 4.170 -0.001 0.000 0.243 210 I C 2.794 178.768 176.117 -0.237 0.000 1.085 210 I CA 1.739 62.892 61.300 -0.245 0.000 1.347 210 I CB -0.367 37.372 38.000 -0.435 0.000 1.044 210 I HN 0.305 nan 8.210 nan 0.000 0.408 211 R N 0.837 121.246 120.500 -0.153 0.000 2.105 211 R HA -0.207 4.132 4.340 -0.001 0.000 0.239 211 R C 2.165 178.425 176.300 -0.067 0.000 1.135 211 R CA 1.855 57.903 56.100 -0.087 0.000 0.967 211 R CB -0.402 29.895 30.300 -0.005 0.000 0.861 211 R HN 0.605 nan 8.270 nan 0.000 0.442 212 E N 0.518 120.687 120.200 -0.051 0.000 2.152 212 E HA -0.069 4.280 4.350 -0.001 0.000 0.192 212 E C 1.903 178.472 176.600 -0.052 0.000 0.983 212 E CA 0.949 57.330 56.400 -0.032 0.000 0.818 212 E CB -0.147 29.544 29.700 -0.015 0.000 0.758 212 E HN 0.296 nan 8.360 nan 0.000 0.467 213 A N 1.476 124.255 122.820 -0.068 0.000 1.969 213 A HA -0.055 4.264 4.320 -0.001 0.000 0.218 213 A C 2.193 179.709 177.584 -0.113 0.000 1.169 213 A CA 0.932 52.932 52.037 -0.061 0.000 0.635 213 A CB -0.498 18.490 19.000 -0.020 0.000 0.810 213 A HN 0.244 nan 8.150 nan 0.000 0.445 214 I N -0.610 119.836 120.570 -0.207 0.000 2.333 214 I HA -0.137 4.032 4.170 -0.001 0.000 0.246 214 I C 2.888 178.742 176.117 -0.437 0.000 1.106 214 I CA 0.769 61.837 61.300 -0.386 0.000 1.411 214 I CB -0.298 37.341 38.000 -0.602 0.000 1.082 214 I HN 0.305 nan 8.210 nan 0.000 0.420 215 A N 1.998 124.671 122.820 -0.245 0.000 1.986 215 A HA -0.238 4.081 4.320 -0.001 0.000 0.220 215 A C 2.314 179.891 177.584 -0.011 0.000 1.171 215 A CA 2.101 54.121 52.037 -0.029 0.000 0.640 215 A CB -0.677 18.376 19.000 0.089 0.000 0.811 215 A HN 0.583 nan 8.150 nan 0.000 0.451 216 R N -1.707 118.764 120.500 -0.048 0.000 2.276 216 R HA 0.113 4.452 4.340 -0.001 0.000 0.196 216 R C 0.244 176.523 176.300 -0.035 0.000 0.961 216 R CA 1.006 57.093 56.100 -0.022 0.000 1.024 216 R CB -0.145 30.143 30.300 -0.019 0.000 0.940 216 R HN 0.377 nan 8.270 nan 0.000 0.480 217 N N 0.066 118.717 118.700 -0.081 0.000 2.785 217 N HA 0.213 4.953 4.740 -0.001 0.000 0.224 217 N C -2.480 172.951 175.510 -0.132 0.000 1.448 217 N CA -1.704 51.303 53.050 -0.073 0.000 0.748 217 N CB 1.520 39.974 38.487 -0.055 0.000 1.385 217 N HN -0.220 nan 8.380 nan 0.000 0.538 218 P HA -0.230 nan 4.420 nan 0.000 0.217 218 P C 1.182 178.368 177.300 -0.191 0.000 1.148 218 P CA 1.441 64.377 63.100 -0.273 0.000 0.834 218 P CB 0.173 31.862 31.700 -0.018 0.000 0.783 219 Q N 0.101 119.883 119.800 -0.030 0.000 2.364 219 Q HA -0.209 4.130 4.340 -0.001 0.000 0.209 219 Q C 1.849 177.863 176.000 0.024 0.000 0.977 219 Q CA 1.276 57.131 55.803 0.087 0.000 0.885 219 Q CB -0.829 27.945 28.738 0.060 0.000 0.941 219 Q HN 0.171 nan 8.270 nan 0.000 0.464 220 E N 1.651 121.818 120.200 -0.056 0.000 2.273 220 E HA -0.184 4.165 4.350 -0.001 0.000 0.198 220 E C 1.693 178.295 176.600 0.005 0.000 1.002 220 E CA 1.011 57.401 56.400 -0.017 0.000 0.828 220 E CB -0.421 29.265 29.700 -0.022 0.000 0.747 220 E HN 0.610 nan 8.360 nan 0.000 0.491 221 I N -0.419 120.028 120.570 -0.206 0.000 2.335 221 I HA -0.251 3.918 4.170 -0.001 0.000 0.251 221 I C 0.858 176.860 176.117 -0.192 0.000 1.129 221 I CA 0.932 62.077 61.300 -0.259 0.000 1.402 221 I CB -0.035 37.678 38.000 -0.478 0.000 1.069 221 I HN 0.113 nan 8.210 nan 0.000 0.424 222 F N 0.295 120.320 119.950 0.125 0.000 2.748 222 F HA -0.036 4.492 4.527 0.001 0.000 0.299 222 F C 2.273 178.108 175.800 0.060 0.000 1.154 222 F CA 0.297 58.368 58.000 0.117 0.000 1.446 222 F CB -0.580 38.506 39.000 0.143 0.000 1.112 222 F HN 0.125 nan 8.300 nan 0.000 0.584 223 Q N -1.063 118.810 119.800 0.122 0.000 2.369 223 Q HA -0.097 4.242 4.340 -0.001 0.000 0.206 223 Q C 1.258 177.119 176.000 -0.231 0.000 0.963 223 Q CA 1.230 56.989 55.803 -0.073 0.000 0.894 223 Q CB -0.316 28.313 28.738 -0.183 0.000 0.965 223 Q HN 0.517 nan 8.270 nan 0.000 0.475 224 Y N -0.975 119.348 120.300 0.038 0.000 2.558 224 Y HA 0.128 4.679 4.550 0.002 0.000 0.273 224 Y C 0.740 176.721 175.900 0.135 0.000 1.100 224 Y CA -0.054 58.080 58.100 0.057 0.000 1.276 224 Y CB 1.246 39.723 38.460 0.029 0.000 1.196 224 Y HN -0.282 nan 8.280 nan 0.000 0.527 225 V N 2.565 122.660 119.914 0.300 0.000 2.325 225 V HA 0.371 4.491 4.120 -0.001 0.000 0.280 225 V C -0.609 175.686 176.094 0.335 0.000 1.016 225 V CA -0.973 61.534 62.300 0.346 0.000 0.818 225 V CB 0.989 32.978 31.823 0.276 0.000 1.019 225 V HN 0.089 nan 8.190 nan 0.000 0.434 226 R N 4.197 124.854 120.500 0.261 0.000 2.312 226 R HA 0.672 5.011 4.340 -0.001 0.000 0.311 226 R C -1.287 175.140 176.300 0.212 0.000 1.004 226 R CA -0.821 55.406 56.100 0.212 0.000 0.902 226 R CB 1.605 31.970 30.300 0.109 0.000 1.073 226 R HN 0.373 nan 8.270 nan 0.000 0.457 227 L N 1.228 122.564 121.223 0.188 0.000 2.317 227 L HA 0.382 4.721 4.340 -0.001 0.000 0.281 227 L C -0.017 176.975 176.870 0.203 0.000 1.024 227 L CA 0.105 55.054 54.840 0.183 0.000 0.810 227 L CB 1.903 43.978 42.059 0.026 0.000 1.240 227 L HN 0.555 nan 8.230 nan 0.000 0.427 228 S N 2.747 118.598 115.700 0.250 0.000 2.733 228 S HA 0.343 4.812 4.470 -0.001 0.000 0.294 228 S C -0.633 174.052 174.600 0.141 0.000 1.149 228 S CA -0.630 57.682 58.200 0.187 0.000 1.034 228 S CB 0.774 64.033 63.200 0.097 0.000 1.015 228 S HN 0.646 nan 8.310 nan 0.000 0.486 229 Q N 3.161 123.009 119.800 0.081 0.000 2.315 229 Q HA 0.203 4.543 4.340 -0.001 0.000 0.289 229 Q C -0.957 174.893 176.000 -0.249 0.000 1.044 229 Q CA 0.278 55.868 55.803 -0.355 0.000 0.920 229 Q CB 0.521 29.088 28.738 -0.284 0.000 1.214 229 Q HN 0.575 nan 8.270 nan 0.000 0.392 230 V N 5.497 125.216 119.914 -0.325 0.000 2.357 230 V HA 0.350 4.470 4.120 -0.001 0.000 0.284 230 V C -0.303 175.685 176.094 -0.177 0.000 1.018 230 V CA -0.500 61.694 62.300 -0.177 0.000 0.841 230 V CB 1.483 33.233 31.823 -0.122 0.000 0.991 230 V HN 0.691 nan 8.190 nan 0.000 0.437 231 K N 4.028 124.357 120.400 -0.119 0.000 2.221 231 K HA 0.691 5.010 4.320 -0.001 0.000 0.258 231 K C -0.505 176.058 176.600 -0.061 0.000 0.944 231 K CA -0.848 55.383 56.287 -0.093 0.000 0.823 231 K CB 2.310 34.765 32.500 -0.076 0.000 1.113 231 K HN 0.581 nan 8.250 nan 0.000 0.431 232 R N 2.694 123.163 120.500 -0.052 0.000 2.500 232 R HA 0.067 4.406 4.340 -0.001 0.000 0.299 232 R C -1.246 175.037 176.300 -0.029 0.000 1.038 232 R CA -0.119 55.960 56.100 -0.036 0.000 0.903 232 R CB 0.681 30.962 30.300 -0.032 0.000 1.177 232 R HN 0.745 nan 8.270 nan 0.000 0.455 233 D N 3.527 123.913 120.400 -0.024 0.000 2.873 233 D HA -0.154 4.485 4.640 -0.001 0.000 0.228 233 D C -0.664 175.624 176.300 -0.020 0.000 1.122 233 D CA 1.648 55.636 54.000 -0.019 0.000 0.758 233 D CB -0.574 40.217 40.800 -0.016 0.000 1.094 233 D HN 0.944 nan 8.370 nan 0.000 0.434 234 D N -1.509 118.877 120.400 -0.023 0.000 3.079 234 D HA -0.219 4.420 4.640 -0.001 0.000 0.214 234 D C 0.052 176.337 176.300 -0.025 0.000 1.145 234 D CA 1.384 55.371 54.000 -0.022 0.000 0.958 234 D CB -0.793 39.998 40.800 -0.016 0.000 1.117 234 D HN 0.541 nan 8.370 nan 0.000 0.416 235 K N -0.330 120.051 120.400 -0.031 0.000 2.259 235 K HA 0.595 4.914 4.320 -0.001 0.000 0.249 235 K C -0.273 176.294 176.600 -0.055 0.000 0.942 235 K CA -0.725 55.541 56.287 -0.035 0.000 0.816 235 K CB 2.628 35.111 32.500 -0.028 0.000 1.155 235 K HN -0.216 nan 8.250 nan 0.000 0.428 236 V N 4.970 124.846 119.914 -0.064 0.000 2.432 236 V HA 0.099 4.219 4.120 -0.001 0.000 0.271 236 V C 1.000 177.034 176.094 -0.100 0.000 1.046 236 V CA -0.134 62.099 62.300 -0.112 0.000 0.945 236 V CB 0.852 32.603 31.823 -0.121 0.000 0.992 236 V HN 0.737 nan 8.190 nan 0.000 0.471 237 L N 3.954 125.103 121.223 -0.123 0.000 2.375 237 L HA 0.428 4.767 4.340 -0.001 0.000 0.215 237 L C 1.211 178.033 176.870 -0.080 0.000 1.108 237 L CA 1.092 55.883 54.840 -0.081 0.000 0.830 237 L CB 0.074 42.093 42.059 -0.068 0.000 0.959 237 L HN 0.952 nan 8.230 nan 0.000 0.457 238 G N -1.486 107.208 108.800 -0.177 0.000 2.291 238 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.249 238 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.249 238 G C -1.884 172.758 174.900 -0.429 0.000 1.340 238 G CA -0.815 44.202 45.100 -0.139 0.000 1.017 238 G HN -0.146 nan 8.290 nan 0.000 0.470 239 Y N 0.174 120.477 120.300 0.006 0.000 2.329 239 Y HA 0.690 5.239 4.550 -0.001 0.000 0.328 239 Y C 0.494 176.418 175.900 0.040 0.000 0.992 239 Y CA -0.786 57.323 58.100 0.015 0.000 1.151 239 Y CB 2.065 40.529 38.460 0.006 0.000 1.150 239 Y HN 0.684 nan 8.280 nan 0.000 0.450 240 R N 2.413 122.990 120.500 0.129 0.000 2.522 240 R HA 0.404 4.743 4.340 -0.001 0.000 0.284 240 R C -0.986 175.420 176.300 0.178 0.000 1.032 240 R CA -0.278 55.895 56.100 0.121 0.000 1.049 240 R CB 0.282 30.627 30.300 0.076 0.000 0.956 240 R HN 0.520 nan 8.270 nan 0.000 0.422 241 V N 2.020 122.057 119.914 0.205 0.000 2.483 241 V HA 0.820 4.939 4.120 -0.001 0.000 0.295 241 V C -0.507 175.797 176.094 0.351 0.000 1.035 241 V CA -0.393 62.086 62.300 0.297 0.000 0.896 241 V CB 1.577 33.594 31.823 0.323 0.000 0.986 241 V HN 0.888 nan 8.190 nan 0.000 0.447 242 S N 3.761 119.601 115.700 0.235 0.000 2.564 242 S HA 0.792 5.262 4.470 -0.001 0.000 0.274 242 S C -3.224 171.143 174.600 -0.388 0.000 1.124 242 S CA -1.546 56.556 58.200 -0.163 0.000 0.869 242 S CB 2.282 65.421 63.200 -0.101 0.000 1.105 242 S HN 0.765 nan 8.310 nan 0.000 0.472 243 P HA 0.350 nan 4.420 nan 0.000 0.275 243 P C 0.525 177.708 177.300 -0.196 0.000 1.228 243 P CA 0.084 62.852 63.100 -0.553 0.000 0.786 243 P CB 0.503 31.810 31.700 -0.655 0.000 0.927 244 G N 1.662 110.419 108.800 -0.071 0.000 2.531 244 G HA2 0.084 4.043 3.960 -0.001 0.000 0.253 244 G HA3 0.084 4.043 3.960 -0.001 0.000 0.253 244 G C 0.983 175.803 174.900 -0.133 0.000 1.439 244 G CA -0.330 44.705 45.100 -0.109 0.000 1.056 244 G HN 0.493 nan 8.290 nan 0.000 0.555 245 K N -0.887 119.402 120.400 -0.184 0.000 2.020 245 K HA -0.143 4.176 4.320 -0.001 0.000 0.212 245 K C 0.167 176.714 176.600 -0.088 0.000 1.050 245 K CA 1.609 57.813 56.287 -0.139 0.000 0.929 245 K CB -0.093 32.310 32.500 -0.160 0.000 0.714 245 K HN 0.358 nan 8.250 nan 0.000 0.443 246 D N -0.020 120.327 120.400 -0.089 0.000 2.396 246 D HA 0.107 4.747 4.640 -0.001 0.000 0.225 246 D C -1.969 174.422 176.300 0.151 0.000 1.121 246 D CA -2.507 51.533 54.000 0.067 0.000 0.853 246 D CB 1.673 42.597 40.800 0.207 0.000 1.043 246 D HN 0.072 nan 8.370 nan 0.000 0.500 247 P HA -0.049 nan 4.420 nan 0.000 0.245 247 P C 1.524 178.933 177.300 0.181 0.000 1.206 247 P CA 0.123 63.289 63.100 0.111 0.000 0.781 247 P CB 0.139 31.852 31.700 0.021 0.000 0.994 248 V N -1.706 118.300 119.914 0.154 0.000 2.392 248 V HA -0.250 3.869 4.120 -0.001 0.000 0.249 248 V C 2.184 178.356 176.094 0.131 0.000 1.059 248 V CA 1.554 63.930 62.300 0.126 0.000 1.051 248 V CB -1.821 30.053 31.823 0.085 0.000 0.658 248 V HN -0.026 nan 8.190 nan 0.000 0.455 249 L N -0.211 121.101 121.223 0.149 0.000 1.976 249 L HA -0.030 4.310 4.340 -0.001 0.000 0.209 249 L C 2.321 179.282 176.870 0.152 0.000 1.071 249 L CA 2.643 57.536 54.840 0.088 0.000 0.746 249 L CB -0.957 41.083 42.059 -0.032 0.000 0.890 249 L HN 0.398 nan 8.230 nan 0.000 0.432 250 F N 0.648 120.645 119.950 0.080 0.000 2.063 250 F HA -0.355 4.171 4.527 -0.002 0.000 0.298 250 F C 2.399 178.225 175.800 0.043 0.000 1.105 250 F CA 2.448 60.488 58.000 0.066 0.000 1.215 250 F CB -0.247 38.799 39.000 0.076 0.000 0.972 250 F HN 0.251 nan 8.300 nan 0.000 0.483 251 E N -0.555 119.838 120.200 0.322 0.000 2.072 251 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 251 E C 2.308 178.941 176.600 0.055 0.000 0.985 251 E CA 1.365 57.872 56.400 0.179 0.000 0.801 251 E CB -0.260 29.554 29.700 0.190 0.000 0.750 251 E HN 0.370 nan 8.360 nan 0.000 0.452 252 S N 1.329 117.062 115.700 0.054 0.000 2.382 252 S HA -0.136 4.334 4.470 -0.001 0.000 0.228 252 S C 2.092 176.692 174.600 0.001 0.000 1.027 252 S CA 1.131 59.346 58.200 0.025 0.000 0.991 252 S CB -0.323 62.891 63.200 0.024 0.000 0.823 252 S HN 0.418 nan 8.310 nan 0.000 0.469 253 I N -1.297 119.259 120.570 -0.023 0.000 3.564 253 I HA 0.349 4.518 4.170 -0.001 0.000 0.294 253 I C 1.229 177.298 176.117 -0.079 0.000 1.289 253 I CA 0.609 61.885 61.300 -0.039 0.000 1.325 253 I CB -0.583 37.394 38.000 -0.039 0.000 1.039 253 I HN 0.347 nan 8.210 nan 0.000 0.474 254 G N 1.623 110.362 108.800 -0.102 0.000 2.159 254 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.227 254 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.227 254 G C 0.012 174.792 174.900 -0.199 0.000 0.986 254 G CA -0.048 44.993 45.100 -0.100 0.000 0.651 254 G HN 0.374 nan 8.290 nan 0.000 0.523 255 L N 0.249 121.233 121.223 -0.398 0.000 2.436 255 L HA 0.592 4.931 4.340 -0.001 0.000 0.265 255 L C 0.794 177.402 176.870 -0.438 0.000 1.168 255 L CA -0.109 54.329 54.840 -0.669 0.000 0.815 255 L CB 1.023 42.237 42.059 -1.408 0.000 1.109 255 L HN 0.273 nan 8.230 nan 0.000 0.462 256 Q N 0.473 120.180 119.800 -0.156 0.000 2.423 256 Q HA 0.215 4.554 4.340 -0.001 0.000 0.278 256 Q C -1.304 174.875 176.000 0.299 0.000 1.097 256 Q CA -1.025 54.865 55.803 0.145 0.000 0.809 256 Q CB 2.473 31.221 28.738 0.016 0.000 1.391 256 Q HN 0.527 nan 8.270 nan 0.000 0.428 257 D N -0.168 120.396 120.400 0.274 0.000 2.583 257 D HA 0.097 4.736 4.640 -0.001 0.000 0.232 257 D C 1.016 177.386 176.300 0.116 0.000 1.128 257 D CA 2.508 56.609 54.000 0.168 0.000 0.859 257 D CB 0.244 41.092 40.800 0.079 0.000 1.169 257 D HN 0.702 nan 8.370 nan 0.000 0.481 258 G N 2.886 111.751 108.800 0.108 0.000 2.199 258 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.254 258 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.254 258 G C 0.401 175.346 174.900 0.075 0.000 0.982 258 G CA 0.239 45.383 45.100 0.073 0.000 0.632 258 G HN 0.653 nan 8.290 nan 0.000 0.529 262 V N -1.453 118.507 119.914 0.077 0.000 3.612 262 V HA 0.773 4.893 4.120 -0.001 0.000 0.268 262 V C 0.571 176.696 176.094 0.052 0.000 1.365 262 V CA 0.920 63.258 62.300 0.065 0.000 1.044 262 V CB 0.135 31.981 31.823 0.038 0.000 0.820 262 V HN 2.347 nan 8.190 nan 0.000 0.444 263 A N 0.300 123.141 122.820 0.035 0.000 2.520 263 A HA 0.858 5.178 4.320 -0.001 0.000 0.298 263 A C -1.553 176.034 177.584 0.006 0.000 1.051 263 A CA -0.466 51.581 52.037 0.017 0.000 0.690 263 A CB 2.226 21.229 19.000 0.004 0.000 1.281 263 A HN 0.503 nan 8.150 nan 0.000 0.402 264 L N 1.988 123.213 121.223 0.003 0.000 2.516 264 L HA 0.437 4.776 4.340 -0.001 0.000 0.267 264 L C -0.508 176.372 176.870 0.016 0.000 0.957 264 L CA -0.508 54.338 54.840 0.011 0.000 0.860 264 L CB 1.573 43.650 42.059 0.029 0.000 1.265 264 L HN 0.848 nan 8.230 nan 0.000 0.403 265 N N 3.754 122.464 118.700 0.018 0.000 2.710 265 N HA -0.226 4.513 4.740 -0.001 0.000 0.249 265 N C 0.904 176.425 175.510 0.019 0.000 1.059 265 N CA 1.506 54.572 53.050 0.026 0.000 0.720 265 N CB -0.918 37.598 38.487 0.048 0.000 0.983 265 N HN 1.145 nan 8.380 nan 0.000 0.544 266 G N -1.946 106.860 108.800 0.010 0.000 2.225 266 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.254 266 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.254 266 G C 0.108 175.011 174.900 0.006 0.000 0.988 266 G CA 0.424 45.530 45.100 0.010 0.000 0.625 266 G HN 0.423 nan 8.290 nan 0.000 0.527 267 L N 1.497 122.722 121.223 0.003 0.000 2.367 267 L HA 0.368 4.707 4.340 -0.001 0.000 0.275 267 L C 0.397 177.267 176.870 0.001 0.000 1.129 267 L CA -0.662 54.175 54.840 -0.004 0.000 0.839 267 L CB 0.779 42.826 42.059 -0.021 0.000 1.133 267 L HN 0.112 nan 8.230 nan 0.000 0.453 268 D N 3.530 123.934 120.400 0.006 0.000 2.346 268 D HA 0.072 4.711 4.640 -0.001 0.000 0.260 268 D C 0.741 177.060 176.300 0.032 0.000 1.252 268 D CA 0.103 54.113 54.000 0.017 0.000 0.895 268 D CB 1.010 41.818 40.800 0.013 0.000 1.097 268 D HN 0.388 nan 8.370 nan 0.000 0.489 269 L N 3.122 124.382 121.223 0.061 0.000 2.610 269 L HA -0.018 4.322 4.340 -0.001 0.000 0.232 269 L C 2.103 179.059 176.870 0.142 0.000 1.149 269 L CA 0.523 55.450 54.840 0.145 0.000 0.872 269 L CB -0.453 41.751 42.059 0.241 0.000 0.992 269 L HN 0.456 nan 8.230 nan 0.000 0.447 270 T N -4.978 109.612 114.554 0.060 0.000 3.100 270 T HA -0.058 4.291 4.350 -0.001 0.000 0.253 270 T C 0.697 175.409 174.700 0.020 0.000 1.118 270 T CA -0.246 61.867 62.100 0.021 0.000 1.058 270 T CB -0.233 68.638 68.868 0.005 0.000 0.953 270 T HN 0.110 nan 8.240 nan 0.000 0.515 271 D N 3.383 123.803 120.400 0.033 0.000 2.338 271 D HA 0.171 4.811 4.640 -0.001 0.000 0.255 271 D C -1.203 175.117 176.300 0.034 0.000 1.237 271 D CA -2.627 51.386 54.000 0.022 0.000 0.883 271 D CB 1.576 42.384 40.800 0.013 0.000 1.087 271 D HN 0.068 nan 8.370 nan 0.000 0.485 272 P HA -0.089 nan 4.420 nan 0.000 0.225 272 P C -0.023 177.293 177.300 0.027 0.000 1.148 272 P CA 0.890 64.007 63.100 0.027 0.000 0.779 272 P CB 0.207 31.912 31.700 0.009 0.000 0.780 273 N N -0.915 117.792 118.700 0.012 0.000 2.203 273 N HA 0.084 4.824 4.740 -0.001 0.000 0.207 273 N C 0.623 176.119 175.510 -0.024 0.000 1.130 273 N CA -0.399 52.650 53.050 -0.002 0.000 0.861 273 N CB 0.691 39.177 38.487 -0.001 0.000 1.005 273 N HN -0.043 nan 8.380 nan 0.000 0.507 277 T N 2.765 117.301 114.554 -0.029 0.000 2.746 277 T HA 0.038 4.387 4.350 -0.001 0.000 0.267 277 T C 1.934 176.621 174.700 -0.023 0.000 1.039 277 T CA 1.472 63.564 62.100 -0.013 0.000 1.142 277 T CB -0.089 68.766 68.868 -0.021 0.000 0.866 277 T HN 0.211 nan 8.240 nan 0.000 0.444 278 L N -0.223 120.928 121.223 -0.119 0.000 2.017 278 L HA -0.083 4.256 4.340 -0.001 0.000 0.208 278 L C 2.192 179.057 176.870 -0.008 0.000 1.073 278 L CA 1.648 56.405 54.840 -0.139 0.000 0.745 278 L CB -0.334 41.517 42.059 -0.347 0.000 0.894 278 L HN 0.133 nan 8.230 nan 0.000 0.432 279 F N 0.047 119.996 119.950 -0.002 0.000 2.102 279 F HA -0.234 4.292 4.527 -0.002 0.000 0.298 279 F C 2.742 178.583 175.800 0.068 0.000 1.105 279 F CA 1.673 59.701 58.000 0.046 0.000 1.239 279 F CB -1.041 37.955 39.000 -0.008 0.000 0.991 279 F HN 0.247 nan 8.300 nan 0.000 0.474 280 Q N 0.693 120.633 119.800 0.233 0.000 2.084 280 Q HA -0.127 4.213 4.340 -0.001 0.000 0.202 280 Q C 1.308 177.385 176.000 0.128 0.000 0.978 280 Q CA 1.318 57.211 55.803 0.149 0.000 0.844 280 Q CB -0.119 28.680 28.738 0.100 0.000 0.898 280 Q HN 0.478 nan 8.270 nan 0.000 0.426 290 L N 2.187 123.257 121.223 -0.255 0.000 2.431 290 L HA 0.816 5.155 4.340 -0.001 0.000 0.266 290 L C -0.902 175.869 176.870 -0.165 0.000 0.978 290 L CA 0.250 55.007 54.840 -0.140 0.000 0.822 290 L CB 2.220 44.230 42.059 -0.081 0.000 1.310 290 L HN 0.680 nan 8.230 nan 0.000 0.409 291 T N 4.465 118.970 114.554 -0.082 0.000 2.779 291 T HA 0.683 5.032 4.350 -0.001 0.000 0.280 291 T C -0.541 174.156 174.700 -0.004 0.000 0.987 291 T CA -0.342 61.727 62.100 -0.052 0.000 0.966 291 T CB 1.290 70.138 68.868 -0.033 0.000 0.933 291 T HN 0.603 nan 8.240 nan 0.000 0.442 292 V N 0.917 120.840 119.914 0.015 0.000 2.960 292 V HA 0.721 4.840 4.120 -0.001 0.000 0.315 292 V C -0.627 175.505 176.094 0.063 0.000 1.087 292 V CA -1.133 61.188 62.300 0.036 0.000 0.982 292 V CB 2.046 33.879 31.823 0.017 0.000 1.039 292 V HN 0.809 nan 8.190 nan 0.000 0.437 293 E N 1.805 122.039 120.200 0.057 0.000 2.166 293 E HA 0.561 4.910 4.350 -0.001 0.000 0.275 293 E C -0.873 175.760 176.600 0.056 0.000 0.941 293 E CA -0.649 55.792 56.400 0.068 0.000 0.784 293 E CB 2.351 32.079 29.700 0.047 0.000 1.115 293 E HN 0.662 nan 8.360 nan 0.000 0.399 294 R N 3.098 123.644 120.500 0.076 0.000 2.483 294 R HA 0.105 4.445 4.340 -0.001 0.000 0.303 294 R C -1.049 175.279 176.300 0.046 0.000 0.987 294 R CA -0.326 55.784 56.100 0.018 0.000 0.881 294 R CB 0.541 30.771 30.300 -0.117 0.000 1.177 294 R HN 0.468 nan 8.270 nan 0.000 0.451 295 D N 3.698 124.115 120.400 0.029 0.000 2.708 295 D HA -0.192 4.448 4.640 -0.001 0.000 0.236 295 D C 0.780 177.106 176.300 0.043 0.000 1.146 295 D CA 1.892 55.912 54.000 0.033 0.000 0.662 295 D CB -1.037 39.784 40.800 0.034 0.000 1.059 295 D HN 1.091 nan 8.370 nan 0.000 0.428 296 G N -1.111 107.714 108.800 0.042 0.000 2.189 296 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.267 296 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.267 296 G C 0.176 175.105 174.900 0.049 0.000 0.975 296 G CA 0.576 45.699 45.100 0.038 0.000 0.644 296 G HN 0.430 nan 8.290 nan 0.000 0.537 297 Q N 0.126 119.975 119.800 0.083 0.000 2.245 297 Q HA 0.463 4.802 4.340 -0.001 0.000 0.256 297 Q C 0.268 176.343 176.000 0.125 0.000 0.942 297 Q CA -0.369 55.487 55.803 0.089 0.000 0.896 297 Q CB 1.282 30.093 28.738 0.122 0.000 1.272 297 Q HN 0.601 nan 8.270 nan 0.000 0.442 298 Q N 1.563 121.384 119.800 0.035 0.000 2.288 298 Q HA 0.207 4.546 4.340 -0.001 0.000 0.254 298 Q C -0.658 175.309 176.000 -0.054 0.000 0.932 298 Q CA 0.139 55.959 55.803 0.028 0.000 0.902 298 Q CB 0.790 29.525 28.738 -0.006 0.000 1.203 298 Q HN 0.400 nan 8.270 nan 0.000 0.415 299 H N 1.910 120.968 119.070 -0.021 0.000 2.609 299 H HA 0.225 4.780 4.556 -0.002 0.000 0.344 299 H C -1.186 174.106 175.328 -0.061 0.000 1.040 299 H CA -0.766 55.265 56.048 -0.029 0.000 1.216 299 H CB 1.670 31.414 29.762 -0.031 0.000 1.529 299 H HN 0.578 nan 8.280 nan 0.000 0.519 300 D N 3.030 123.435 120.400 0.009 0.000 2.225 300 D HA 0.253 4.892 4.640 -0.001 0.000 0.248 300 D C 0.209 176.413 176.300 -0.160 0.000 1.096 300 D CA -0.338 53.592 54.000 -0.115 0.000 0.863 300 D CB 2.323 43.078 40.800 -0.076 0.000 1.156 300 D HN 0.283 nan 8.370 nan 0.000 0.450 301 V N -0.001 119.696 119.914 -0.362 0.000 2.914 301 V HA 0.759 4.878 4.120 -0.001 0.000 0.314 301 V C -1.466 174.321 176.094 -0.512 0.000 1.084 301 V CA -0.705 61.435 62.300 -0.266 0.000 0.963 301 V CB 1.616 33.352 31.823 -0.144 0.000 1.025 301 V HN 0.437 nan 8.190 nan 0.000 0.432 302 Y N 3.096 123.384 120.300 -0.019 0.000 2.562 302 Y HA 0.810 5.360 4.550 -0.001 0.000 0.345 302 Y C -0.475 175.411 175.900 -0.023 0.000 1.045 302 Y CA -0.787 57.299 58.100 -0.024 0.000 1.028 302 Y CB 2.441 40.882 38.460 -0.033 0.000 1.297 302 Y HN 0.919 nan 8.280 nan 0.000 0.463 303 I N 2.124 122.782 120.570 0.146 0.000 2.610 303 I HA 0.301 4.470 4.170 -0.001 0.000 0.289 303 I C -1.532 174.600 176.117 0.024 0.000 1.163 303 I CA -0.416 60.942 61.300 0.096 0.000 1.044 303 I CB 1.786 39.849 38.000 0.104 0.000 1.251 303 I HN 0.744 nan 8.210 nan 0.000 0.424 304 Q N 6.031 125.820 119.800 -0.017 0.000 2.241 304 Q HA 0.454 4.793 4.340 -0.001 0.000 0.254 304 Q C -1.390 174.622 176.000 0.020 0.000 0.917 304 Q CA -0.606 55.109 55.803 -0.146 0.000 0.919 304 Q CB 1.133 29.804 28.738 -0.112 0.000 1.237 304 Q HN 0.532 nan 8.270 nan 0.000 0.434 305 F N 0.000 119.935 119.950 -0.024 0.000 2.286 305 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 305 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 305 F CB 0.000 38.979 39.000 -0.034 0.000 1.145 305 F HN 0.000 nan 8.300 nan 0.000 0.574