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 1obx_1_A DATA FIRST_RESID 197 DATA SEQUENCE RTITMHKDST GHVGFIFKNG KITSIVKDSS AARNGLLTEH NICEINGQNV DATA SEQUENCE IGLKDSQIAD ILSTSGTVVT ITIM 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 197 R HA 0.000 nan 4.340 nan 0.000 0.000 197 R C 0.000 176.247 176.300 -0.088 0.000 0.000 197 R CA 0.000 56.045 56.100 -0.092 0.000 0.000 197 R CB 0.000 30.237 30.300 -0.104 0.000 0.000 198 T N 2.101 116.615 114.554 -0.068 0.000 2.797 198 T HA 0.614 4.957 4.350 -0.011 0.000 0.279 198 T C -0.127 174.539 174.700 -0.056 0.000 0.991 198 T CA -0.238 61.825 62.100 -0.062 0.000 0.979 198 T CB 1.750 70.590 68.868 -0.047 0.000 0.943 198 T HN 0.077 nan 8.240 nan 0.000 0.444 199 I N 2.379 122.912 120.570 -0.061 0.000 2.498 199 I HA 0.346 4.510 4.170 -0.011 0.000 0.290 199 I C -0.041 176.047 176.117 -0.048 0.000 1.032 199 I CA -0.800 60.469 61.300 -0.051 0.000 1.073 199 I CB 2.326 40.286 38.000 -0.066 0.000 1.251 199 I HN 0.476 nan 8.210 nan 0.000 0.426 200 T N 7.118 121.650 114.554 -0.037 0.000 2.767 200 T HA 0.647 4.990 4.350 -0.011 0.000 0.284 200 T C -0.180 174.472 174.700 -0.080 0.000 0.973 200 T CA -0.393 61.663 62.100 -0.073 0.000 0.996 200 T CB 1.023 69.858 68.868 -0.055 0.000 0.927 200 T HN 0.391 nan 8.240 nan 0.000 0.456 201 M N 2.017 121.522 119.600 -0.159 0.000 2.727 201 M HA 0.520 4.994 4.480 -0.011 0.000 0.300 201 M C -1.069 175.023 176.300 -0.345 0.000 1.246 201 M CA -0.881 54.360 55.300 -0.098 0.000 0.835 201 M CB 2.133 34.751 32.600 0.031 0.000 1.755 201 M HN 0.627 nan 8.290 nan 0.000 0.473 202 H N -0.158 118.941 119.070 0.048 0.000 2.689 202 H HA 0.360 4.910 4.556 -0.010 0.000 0.346 202 H C -1.218 174.134 175.328 0.040 0.000 1.037 202 H CA -0.880 55.190 56.048 0.036 0.000 1.234 202 H CB 1.397 31.174 29.762 0.025 0.000 1.572 202 H HN 0.372 nan 8.280 nan 0.000 0.524 203 K N 2.336 122.805 120.400 0.114 0.000 2.414 203 K HA 0.014 4.328 4.320 -0.011 0.000 0.272 203 K C 0.112 176.754 176.600 0.069 0.000 0.993 203 K CA -0.052 56.277 56.287 0.071 0.000 0.964 203 K CB 0.424 32.937 32.500 0.021 0.000 0.925 203 K HN 0.682 nan 8.250 nan 0.000 0.487 204 D N -0.018 120.412 120.400 0.051 0.000 2.478 204 D HA -0.034 4.599 4.640 -0.011 0.000 0.274 204 D C 0.802 177.101 176.300 -0.002 0.000 1.234 204 D CA -0.496 53.527 54.000 0.038 0.000 1.069 204 D CB 0.340 41.175 40.800 0.059 0.000 1.113 204 D HN 0.366 nan 8.370 nan 0.000 0.571 205 S N -2.041 113.659 115.700 0.000 0.000 2.507 205 S HA -0.138 4.325 4.470 -0.011 0.000 0.235 205 S C 1.476 176.049 174.600 -0.045 0.000 0.988 205 S CA 1.160 59.350 58.200 -0.017 0.000 0.944 205 S CB -1.242 61.956 63.200 -0.004 0.000 0.762 205 S HN 0.679 nan 8.310 nan 0.000 0.526 206 T N -3.223 111.291 114.554 -0.067 0.000 3.086 206 T HA 0.528 4.872 4.350 -0.011 0.000 0.250 206 T C 1.426 175.876 174.700 -0.416 0.000 1.074 206 T CA 0.364 62.371 62.100 -0.154 0.000 0.988 206 T CB -0.042 68.806 68.868 -0.034 0.000 0.988 206 T HN 1.156 nan 8.240 nan 0.000 0.530 207 G N 1.006 109.619 108.800 -0.312 0.000 2.131 207 G HA2 -0.174 3.780 3.960 -0.011 0.000 0.223 207 G HA3 -0.174 3.780 3.960 -0.011 0.000 0.223 207 G C -0.298 174.394 174.900 -0.347 0.000 0.990 207 G CA -0.159 44.755 45.100 -0.311 0.000 0.671 207 G HN 0.785 nan 8.290 nan 0.000 0.521 208 H N -1.527 117.538 119.070 -0.008 0.000 2.572 208 H HA 0.505 5.055 4.556 -0.011 0.000 0.359 208 H C 1.287 176.616 175.328 0.002 0.000 1.134 208 H CA -0.581 55.452 56.048 -0.026 0.000 1.187 208 H CB 2.130 31.870 29.762 -0.036 0.000 1.597 208 H HN 0.369 nan 8.280 nan 0.000 0.524 209 V N 0.277 120.271 119.914 0.134 0.000 2.951 209 V HA 0.302 4.416 4.120 -0.011 0.000 0.255 209 V C 1.242 177.434 176.094 0.164 0.000 1.088 209 V CA 0.889 63.275 62.300 0.143 0.000 1.109 209 V CB -0.271 31.655 31.823 0.173 0.000 0.724 209 V HN 1.096 nan 8.190 nan 0.000 0.471 210 G N 0.664 109.529 108.800 0.107 0.000 2.237 210 G HA2 -0.091 3.863 3.960 -0.011 0.000 0.153 210 G HA3 -0.091 3.863 3.960 -0.011 0.000 0.153 210 G C -0.487 174.512 174.900 0.165 0.000 1.039 210 G CA -0.134 45.024 45.100 0.096 0.000 0.719 210 G HN 1.502 nan 8.290 nan 0.000 0.491 211 F N -1.222 118.754 119.950 0.043 0.000 2.613 211 F HA 0.892 5.416 4.527 -0.005 0.000 0.310 211 F C -0.814 175.034 175.800 0.080 0.000 1.085 211 F CA -2.334 55.701 58.000 0.059 0.000 0.945 211 F CB 1.166 40.212 39.000 0.076 0.000 1.298 211 F HN -0.021 nan 8.300 nan 0.000 0.455 212 I N 3.282 124.014 120.570 0.270 0.000 2.530 212 I HA 0.628 4.791 4.170 -0.011 0.000 0.297 212 I C -0.783 175.560 176.117 0.376 0.000 1.011 212 I CA -0.733 60.665 61.300 0.164 0.000 1.107 212 I CB 1.833 39.858 38.000 0.043 0.000 1.285 212 I HN 0.710 nan 8.210 nan 0.000 0.436 213 F N 3.174 123.225 119.950 0.169 0.000 2.613 213 F HA 0.844 5.367 4.527 -0.008 0.000 0.314 213 F C -1.062 174.789 175.800 0.085 0.000 1.075 213 F CA -0.992 57.108 58.000 0.167 0.000 0.945 213 F CB 1.739 40.894 39.000 0.257 0.000 1.310 213 F HN 0.344 nan 8.300 nan 0.000 0.467 214 K N 1.788 122.237 120.400 0.081 0.000 2.543 214 K HA 0.271 4.584 4.320 -0.011 0.000 0.255 214 K C -0.604 176.067 176.600 0.118 0.000 0.934 214 K CA -0.632 55.641 56.287 -0.024 0.000 0.810 214 K CB 1.532 34.007 32.500 -0.041 0.000 1.315 214 K HN 1.013 nan 8.250 nan 0.000 0.433 215 N N 2.596 121.362 118.700 0.110 0.000 2.735 215 N HA -0.232 4.501 4.740 -0.011 0.000 0.248 215 N C 0.373 175.980 175.510 0.162 0.000 1.083 215 N CA 0.924 54.042 53.050 0.114 0.000 0.703 215 N CB -0.707 37.817 38.487 0.061 0.000 1.005 215 N HN 1.078 nan 8.380 nan 0.000 0.550 216 G N -0.097 108.880 108.800 0.295 0.000 2.184 216 G HA2 -0.336 3.618 3.960 -0.011 0.000 0.264 216 G HA3 -0.336 3.618 3.960 -0.011 0.000 0.264 216 G C -0.114 174.877 174.900 0.151 0.000 0.975 216 G CA 0.993 46.215 45.100 0.203 0.000 0.642 216 G HN 0.616 nan 8.290 nan 0.000 0.536 217 K N 0.245 120.773 120.400 0.212 0.000 2.345 217 K HA 0.663 4.977 4.320 -0.011 0.000 0.255 217 K C 0.321 177.039 176.600 0.197 0.000 0.934 217 K CA -1.203 55.164 56.287 0.134 0.000 0.801 217 K CB 0.984 33.530 32.500 0.076 0.000 1.137 217 K HN 0.119 nan 8.250 nan 0.000 0.424 218 I N 3.647 124.292 120.570 0.125 0.000 2.618 218 I HA -0.065 4.099 4.170 -0.011 0.000 0.284 218 I C 1.404 177.598 176.117 0.128 0.000 1.146 218 I CA 0.484 61.874 61.300 0.149 0.000 1.425 218 I CB 1.158 39.152 38.000 -0.009 0.000 1.383 218 I HN 0.844 nan 8.210 nan 0.000 0.562 219 T N -0.369 114.278 114.554 0.155 0.000 2.964 219 T HA 0.265 4.609 4.350 -0.011 0.000 0.249 219 T C 0.548 175.296 174.700 0.081 0.000 1.000 219 T CA -0.146 62.009 62.100 0.091 0.000 0.992 219 T CB 0.407 69.316 68.868 0.069 0.000 1.087 219 T HN 0.460 nan 8.240 nan 0.000 0.489 220 S N 0.607 116.374 115.700 0.112 0.000 2.579 220 S HA 0.723 5.186 4.470 -0.011 0.000 0.272 220 S C -1.688 172.990 174.600 0.130 0.000 1.141 220 S CA -0.874 57.380 58.200 0.089 0.000 0.843 220 S CB 1.840 65.074 63.200 0.056 0.000 1.122 220 S HN 0.245 nan 8.310 nan 0.000 0.468 221 I N 2.060 122.689 120.570 0.099 0.000 2.465 221 I HA 0.406 4.570 4.170 -0.011 0.000 0.291 221 I C -0.332 175.829 176.117 0.073 0.000 1.014 221 I CA -0.810 60.557 61.300 0.111 0.000 1.093 221 I CB 1.704 39.756 38.000 0.087 0.000 1.267 221 I HN 0.352 nan 8.210 nan 0.000 0.431 222 V N 6.048 126.006 119.914 0.073 0.000 2.555 222 V HA 0.137 4.251 4.120 -0.011 0.000 0.286 222 V C 0.852 176.973 176.094 0.045 0.000 1.044 222 V CA -0.759 61.566 62.300 0.042 0.000 1.026 222 V CB 0.497 32.334 31.823 0.023 0.000 0.981 222 V HN 0.623 nan 8.190 nan 0.000 0.480 223 K N 3.594 124.014 120.400 0.033 0.000 2.489 223 K HA 0.029 4.343 4.320 -0.011 0.000 0.278 223 K C 0.331 176.953 176.600 0.035 0.000 1.000 223 K CA 0.367 56.673 56.287 0.032 0.000 1.012 223 K CB 0.026 32.540 32.500 0.023 0.000 0.903 223 K HN 0.805 nan 8.250 nan 0.000 0.485 224 D N 0.225 120.647 120.400 0.036 0.000 3.041 224 D HA -0.153 4.481 4.640 -0.011 0.000 0.220 224 D C -0.140 176.188 176.300 0.047 0.000 1.157 224 D CA 1.402 55.423 54.000 0.036 0.000 0.876 224 D CB -1.372 39.446 40.800 0.030 0.000 1.107 224 D HN 0.617 nan 8.370 nan 0.000 0.422 225 S N -1.947 113.788 115.700 0.058 0.000 2.745 225 S HA 0.558 5.022 4.470 -0.011 0.000 0.292 225 S C 1.312 175.962 174.600 0.083 0.000 1.133 225 S CA 0.170 58.415 58.200 0.075 0.000 0.998 225 S CB 2.418 65.671 63.200 0.088 0.000 1.087 225 S HN -0.036 nan 8.310 nan 0.000 0.551 226 S N 0.454 116.215 115.700 0.103 0.000 2.382 226 S HA -0.080 4.383 4.470 -0.011 0.000 0.228 226 S C 2.071 176.737 174.600 0.110 0.000 1.027 226 S CA 1.359 59.628 58.200 0.115 0.000 0.991 226 S CB -1.258 62.029 63.200 0.145 0.000 0.823 226 S HN 0.943 nan 8.310 nan 0.000 0.469 227 A N 1.355 124.254 122.820 0.132 0.000 1.908 227 A HA 0.120 4.433 4.320 -0.011 0.000 0.218 227 A C 2.446 180.079 177.584 0.081 0.000 1.181 227 A CA 1.957 54.070 52.037 0.127 0.000 0.627 227 A CB -1.387 17.743 19.000 0.217 0.000 0.818 227 A HN 0.721 nan 8.150 nan 0.000 0.445 228 A N -0.155 122.712 122.820 0.079 0.000 1.858 228 A HA -0.186 4.128 4.320 -0.011 0.000 0.216 228 A C 2.254 179.865 177.584 0.045 0.000 1.190 228 A CA 1.622 53.692 52.037 0.056 0.000 0.617 228 A CB -0.514 18.518 19.000 0.052 0.000 0.827 228 A HN 0.550 nan 8.150 nan 0.000 0.443 229 R N -0.353 120.177 120.500 0.050 0.000 2.096 229 R HA -0.050 4.283 4.340 -0.011 0.000 0.235 229 R C 0.980 177.302 176.300 0.038 0.000 1.127 229 R CA 1.307 57.432 56.100 0.042 0.000 0.968 229 R CB -0.277 30.050 30.300 0.046 0.000 0.861 229 R HN 0.488 nan 8.270 nan 0.000 0.440 230 N N -0.146 118.581 118.700 0.044 0.000 2.383 230 N HA 0.013 4.747 4.740 -0.011 0.000 0.192 230 N C 0.553 176.069 175.510 0.011 0.000 1.141 230 N CA 0.870 53.939 53.050 0.033 0.000 0.851 230 N CB 1.160 39.673 38.487 0.044 0.000 0.976 230 N HN 0.378 nan 8.380 nan 0.000 0.465 231 G N 1.351 110.158 108.800 0.012 0.000 2.176 231 G HA2 -0.276 3.678 3.960 -0.011 0.000 0.252 231 G HA3 -0.276 3.678 3.960 -0.011 0.000 0.252 231 G C -0.055 174.834 174.900 -0.018 0.000 1.024 231 G CA -0.120 44.980 45.100 -0.000 0.000 0.755 231 G HN 0.308 nan 8.290 nan 0.000 0.507 232 L N -0.018 121.193 121.223 -0.020 0.000 2.453 232 L HA 0.677 5.011 4.340 -0.011 0.000 0.272 232 L C 0.411 177.270 176.870 -0.019 0.000 1.182 232 L CA 0.307 55.115 54.840 -0.053 0.000 0.858 232 L CB 0.590 42.597 42.059 -0.086 0.000 1.120 232 L HN 0.231 nan 8.230 nan 0.000 0.474 233 L N 3.034 124.249 121.223 -0.013 0.000 2.388 233 L HA 0.505 4.839 4.340 -0.011 0.000 0.264 233 L C 0.245 177.148 176.870 0.054 0.000 0.998 233 L CA -0.973 53.886 54.840 0.032 0.000 0.817 233 L CB 2.144 44.237 42.059 0.055 0.000 1.338 233 L HN 0.699 nan 8.230 nan 0.000 0.414 234 T N -2.031 112.556 114.554 0.054 0.000 2.724 234 T HA 0.100 4.443 4.350 -0.011 0.000 0.324 234 T C 0.481 175.207 174.700 0.042 0.000 1.071 234 T CA -0.098 62.032 62.100 0.050 0.000 1.061 234 T CB 0.607 69.500 68.868 0.042 0.000 0.990 234 T HN 0.752 nan 8.240 nan 0.000 0.543 235 E N -1.205 118.995 120.200 -0.000 0.000 3.628 235 E HA -0.169 4.175 4.350 -0.011 0.000 0.309 235 E C -0.260 176.194 176.600 -0.244 0.000 0.839 235 E CA 0.966 57.310 56.400 -0.093 0.000 1.123 235 E CB -2.062 27.568 29.700 -0.116 0.000 1.568 235 E HN 0.861 nan 8.360 nan 0.000 0.440 236 H N 0.436 119.495 119.070 -0.019 0.000 2.492 236 H HA 0.377 4.928 4.556 -0.008 0.000 0.345 236 H C 0.461 175.767 175.328 -0.036 0.000 1.136 236 H CA -0.648 55.381 56.048 -0.032 0.000 1.202 236 H CB 0.864 30.595 29.762 -0.051 0.000 1.524 236 H HN 0.029 nan 8.280 nan 0.000 0.506 237 N N 2.096 120.845 118.700 0.082 0.000 2.518 237 N HA 0.142 4.875 4.740 -0.011 0.000 0.266 237 N C -0.057 175.456 175.510 0.004 0.000 1.196 237 N CA -0.235 52.837 53.050 0.037 0.000 0.947 237 N CB 1.190 39.694 38.487 0.029 0.000 1.098 237 N HN 0.329 nan 8.380 nan 0.000 0.450 238 I N 1.756 122.298 120.570 -0.045 0.000 2.396 238 I HA 0.030 4.193 4.170 -0.011 0.000 0.289 238 I C 0.540 176.617 176.117 -0.067 0.000 1.056 238 I CA -0.443 60.797 61.300 -0.100 0.000 1.365 238 I CB 0.545 38.436 38.000 -0.181 0.000 1.407 238 I HN 0.756 nan 8.210 nan 0.000 0.509 239 C N 4.113 123.377 119.300 -0.061 0.000 2.513 239 C HA 0.184 4.637 4.460 -0.011 0.000 0.292 239 C C 0.879 175.842 174.990 -0.045 0.000 1.359 239 C CA 0.112 59.104 59.018 -0.042 0.000 1.778 239 C CB -0.595 27.124 27.740 -0.034 0.000 2.180 239 C HN 0.693 nan 8.230 nan 0.000 0.509 240 E N -0.305 119.861 120.200 -0.055 0.000 2.356 240 E HA 0.608 4.951 4.350 -0.011 0.000 0.275 240 E C -1.522 175.046 176.600 -0.054 0.000 0.904 240 E CA -0.283 56.089 56.400 -0.047 0.000 0.757 240 E CB 2.184 31.861 29.700 -0.038 0.000 1.232 240 E HN 0.233 nan 8.360 nan 0.000 0.442 241 I N 2.312 122.857 120.570 -0.041 0.000 2.478 241 I HA 0.226 4.390 4.170 -0.011 0.000 0.287 241 I C -0.457 175.646 176.117 -0.023 0.000 1.042 241 I CA -0.740 60.541 61.300 -0.032 0.000 1.067 241 I CB 1.452 39.438 38.000 -0.024 0.000 1.233 241 I HN 0.475 nan 8.210 nan 0.000 0.431 242 N N 4.809 123.495 118.700 -0.024 0.000 2.721 242 N HA -0.198 4.535 4.740 -0.011 0.000 0.249 242 N C 0.932 176.430 175.510 -0.020 0.000 1.072 242 N CA 1.432 54.469 53.050 -0.022 0.000 0.710 242 N CB -0.929 37.549 38.487 -0.016 0.000 0.993 242 N HN 1.194 nan 8.380 nan 0.000 0.547 243 G N -0.822 107.964 108.800 -0.023 0.000 2.184 243 G HA2 -0.376 3.578 3.960 -0.011 0.000 0.264 243 G HA3 -0.376 3.578 3.960 -0.011 0.000 0.264 243 G C -0.126 174.763 174.900 -0.018 0.000 0.975 243 G CA 0.787 45.874 45.100 -0.020 0.000 0.642 243 G HN 0.756 nan 8.290 nan 0.000 0.536 244 Q N 0.299 120.089 119.800 -0.018 0.000 2.257 244 Q HA 0.499 4.833 4.340 -0.011 0.000 0.255 244 Q C 0.103 176.092 176.000 -0.018 0.000 0.920 244 Q CA -0.858 54.936 55.803 -0.015 0.000 0.927 244 Q CB 0.575 29.307 28.738 -0.011 0.000 1.229 244 Q HN 0.214 nan 8.270 nan 0.000 0.433 245 N N 2.892 121.583 118.700 -0.015 0.000 2.452 245 N HA 0.015 4.749 4.740 -0.011 0.000 0.266 245 N C -0.015 175.486 175.510 -0.015 0.000 1.175 245 N CA 0.052 53.092 53.050 -0.016 0.000 0.945 245 N CB 1.327 39.808 38.487 -0.011 0.000 1.063 245 N HN 0.516 nan 8.380 nan 0.000 0.472 246 V N 1.945 121.846 119.914 -0.022 0.000 3.380 246 V HA 0.409 4.522 4.120 -0.011 0.000 0.307 246 V C 0.789 176.874 176.094 -0.014 0.000 1.434 246 V CA -0.384 61.904 62.300 -0.021 0.000 1.075 246 V CB -0.850 30.950 31.823 -0.039 0.000 0.954 246 V HN 0.458 nan 8.190 nan 0.000 0.444 247 I N 2.911 123.474 120.570 -0.012 0.000 2.775 247 I HA 0.399 4.562 4.170 -0.011 0.000 0.290 247 I C 1.698 177.819 176.117 0.006 0.000 1.203 247 I CA 1.709 63.007 61.300 -0.003 0.000 1.433 247 I CB 0.162 38.160 38.000 -0.003 0.000 1.354 247 I HN 0.497 nan 8.210 nan 0.000 0.579 248 G N 5.134 113.942 108.800 0.014 0.000 2.212 248 G HA2 -0.268 3.685 3.960 -0.011 0.000 0.266 248 G HA3 -0.268 3.685 3.960 -0.011 0.000 0.266 248 G C 0.288 175.203 174.900 0.024 0.000 0.978 248 G CA -0.280 44.831 45.100 0.019 0.000 0.632 248 G HN 0.476 nan 8.290 nan 0.000 0.537 249 L N 0.642 121.880 121.223 0.025 0.000 2.452 249 L HA 0.337 4.671 4.340 -0.011 0.000 0.267 249 L C 1.156 178.061 176.870 0.058 0.000 1.188 249 L CA -0.407 54.454 54.840 0.035 0.000 0.821 249 L CB 0.521 42.597 42.059 0.029 0.000 1.102 249 L HN 0.101 nan 8.230 nan 0.000 0.470 250 K N 1.158 121.595 120.400 0.062 0.000 2.319 250 K HA 0.005 4.319 4.320 -0.011 0.000 0.265 250 K C 0.373 177.054 176.600 0.134 0.000 1.000 250 K CA -0.678 55.658 56.287 0.081 0.000 0.943 250 K CB 0.637 33.172 32.500 0.059 0.000 0.950 250 K HN 0.458 nan 8.250 nan 0.000 0.485 251 D N 0.713 121.215 120.400 0.170 0.000 2.158 251 D HA -0.172 4.461 4.640 -0.011 0.000 0.197 251 D C 1.878 178.318 176.300 0.234 0.000 0.995 251 D CA 1.832 56.008 54.000 0.293 0.000 0.846 251 D CB -0.237 40.634 40.800 0.119 0.000 0.941 251 D HN 0.586 nan 8.370 nan 0.000 0.456 252 S N 0.008 115.777 115.700 0.116 0.000 2.423 252 S HA -0.168 4.295 4.470 -0.011 0.000 0.231 252 S C 1.844 176.501 174.600 0.096 0.000 1.014 252 S CA 0.785 59.038 58.200 0.087 0.000 0.965 252 S CB -0.305 62.922 63.200 0.046 0.000 0.785 252 S HN 0.316 nan 8.310 nan 0.000 0.495 253 Q N 0.527 120.384 119.800 0.094 0.000 2.163 253 Q HA 0.223 4.557 4.340 -0.011 0.000 0.198 253 Q C 2.176 178.220 176.000 0.073 0.000 0.954 253 Q CA 1.094 56.938 55.803 0.068 0.000 0.851 253 Q CB -0.305 28.464 28.738 0.053 0.000 0.928 253 Q HN 0.586 nan 8.270 nan 0.000 0.459 254 I N 0.815 121.447 120.570 0.103 0.000 2.252 254 I HA -0.247 3.916 4.170 -0.011 0.000 0.245 254 I C 2.435 178.618 176.117 0.110 0.000 1.102 254 I CA 0.922 62.257 61.300 0.058 0.000 1.385 254 I CB -0.392 37.586 38.000 -0.037 0.000 1.064 254 I HN 0.141 nan 8.210 nan 0.000 0.414 255 A N 0.461 123.421 122.820 0.233 0.000 1.908 255 A HA -0.318 3.995 4.320 -0.011 0.000 0.218 255 A C 1.983 179.627 177.584 0.100 0.000 1.181 255 A CA 2.443 54.602 52.037 0.204 0.000 0.627 255 A CB -0.787 18.319 19.000 0.176 0.000 0.818 255 A HN 0.456 nan 8.150 nan 0.000 0.445 256 D N -0.375 120.070 120.400 0.076 0.000 2.117 256 D HA -0.111 4.522 4.640 -0.011 0.000 0.197 256 D C 1.722 178.043 176.300 0.036 0.000 0.987 256 D CA 1.314 55.342 54.000 0.047 0.000 0.829 256 D CB -0.198 40.625 40.800 0.038 0.000 0.961 256 D HN 0.502 nan 8.370 nan 0.000 0.460 257 I N -0.058 120.533 120.570 0.034 0.000 2.179 257 I HA -0.260 3.904 4.170 -0.011 0.000 0.242 257 I C 2.320 178.450 176.117 0.022 0.000 1.088 257 I CA 0.762 62.074 61.300 0.021 0.000 1.357 257 I CB -0.218 37.789 38.000 0.012 0.000 1.051 257 I HN 0.125 nan 8.210 nan 0.000 0.409 258 L N 0.289 121.532 121.223 0.032 0.000 2.046 258 L HA -0.208 4.126 4.340 -0.011 0.000 0.208 258 L C 2.805 179.688 176.870 0.023 0.000 1.077 258 L CA 1.823 56.682 54.840 0.031 0.000 0.747 258 L CB -0.640 41.441 42.059 0.036 0.000 0.896 258 L HN 0.367 nan 8.230 nan 0.000 0.432 259 S N -1.556 114.161 115.700 0.028 0.000 2.406 259 S HA -0.142 4.321 4.470 -0.011 0.000 0.228 259 S C 1.889 176.494 174.600 0.008 0.000 1.020 259 S CA 1.234 59.445 58.200 0.019 0.000 0.965 259 S CB -0.791 62.423 63.200 0.025 0.000 0.798 259 S HN 0.566 nan 8.310 nan 0.000 0.488 260 T N -0.858 113.703 114.554 0.011 0.000 3.065 260 T HA 0.218 4.561 4.350 -0.011 0.000 0.252 260 T C 0.876 175.578 174.700 0.004 0.000 1.099 260 T CA 0.313 62.416 62.100 0.006 0.000 1.063 260 T CB -0.353 68.520 68.868 0.008 0.000 0.948 260 T HN 0.318 nan 8.240 nan 0.000 0.506 261 S N 0.773 116.476 115.700 0.005 0.000 2.566 261 S HA 0.484 4.948 4.470 -0.011 0.000 0.280 261 S C 1.131 175.730 174.600 -0.001 0.000 1.343 261 S CA -0.219 57.982 58.200 0.002 0.000 1.036 261 S CB 0.020 63.222 63.200 0.004 0.000 0.866 261 S HN 0.658 nan 8.310 nan 0.000 0.526 262 G N 2.265 111.064 108.800 -0.001 0.000 2.525 262 G HA2 0.212 4.166 3.960 -0.011 0.000 0.276 262 G HA3 0.212 4.166 3.960 -0.011 0.000 0.276 262 G C 1.024 175.926 174.900 0.002 0.000 1.388 262 G CA 0.193 45.294 45.100 0.001 0.000 1.050 262 G HN 0.762 nan 8.290 nan 0.000 0.520 263 T N -0.569 113.994 114.554 0.014 0.000 2.746 263 T HA -0.072 4.271 4.350 -0.011 0.000 0.267 263 T C 1.204 175.913 174.700 0.016 0.000 1.039 263 T CA 0.746 62.865 62.100 0.032 0.000 1.142 263 T CB -0.119 68.786 68.868 0.062 0.000 0.866 263 T HN 0.117 nan 8.240 nan 0.000 0.444 264 V N 2.563 122.466 119.914 -0.018 0.000 2.461 264 V HA 0.345 4.459 4.120 -0.011 0.000 0.275 264 V C -0.240 175.786 176.094 -0.113 0.000 1.047 264 V CA -0.472 61.738 62.300 -0.151 0.000 0.955 264 V CB 1.362 33.106 31.823 -0.131 0.000 0.988 264 V HN 0.083 nan 8.190 nan 0.000 0.471 265 V N 4.426 124.257 119.914 -0.138 0.000 2.443 265 V HA 0.437 4.551 4.120 -0.011 0.000 0.293 265 V C 0.173 176.225 176.094 -0.071 0.000 1.021 265 V CA -0.521 61.744 62.300 -0.058 0.000 0.848 265 V CB 2.089 33.917 31.823 0.009 0.000 0.998 265 V HN 0.999 nan 8.190 nan 0.000 0.424 266 T N 3.921 118.441 114.554 -0.058 0.000 2.829 266 T HA 0.818 5.162 4.350 -0.011 0.000 0.282 266 T C -0.601 174.071 174.700 -0.046 0.000 0.990 266 T CA -0.489 61.578 62.100 -0.056 0.000 1.028 266 T CB 1.288 70.124 68.868 -0.053 0.000 0.951 266 T HN 0.379 nan 8.240 nan 0.000 0.460 267 I N 2.427 122.960 120.570 -0.061 0.000 2.545 267 I HA 0.356 4.520 4.170 -0.011 0.000 0.292 267 I C -0.191 175.870 176.117 -0.093 0.000 1.040 267 I CA -0.925 60.325 61.300 -0.084 0.000 1.068 267 I CB 2.641 40.561 38.000 -0.133 0.000 1.251 267 I HN 0.684 nan 8.210 nan 0.000 0.424 268 T N 6.386 120.887 114.554 -0.088 0.000 2.797 268 T HA 0.601 4.945 4.350 -0.011 0.000 0.279 268 T C -0.138 174.505 174.700 -0.096 0.000 0.991 268 T CA -0.429 61.620 62.100 -0.085 0.000 0.979 268 T CB 1.398 70.229 68.868 -0.062 0.000 0.943 268 T HN 0.461 nan 8.240 nan 0.000 0.444 269 I N 1.026 121.532 120.570 -0.107 0.000 2.707 269 I HA 0.717 4.881 4.170 -0.011 0.000 0.309 269 I C 0.097 176.174 176.117 -0.067 0.000 1.001 269 I CA -1.413 59.831 61.300 -0.093 0.000 1.129 269 I CB 1.494 39.419 38.000 -0.124 0.000 1.308 269 I HN 0.632 nan 8.210 nan 0.000 0.466 270 M N 0.000 119.600 119.600 -0.000 0.000 0.000 270 M HA 0.000 4.474 4.480 -0.011 0.000 0.000 270 M CA 0.000 55.324 55.300 0.039 0.000 0.000 270 M CB 0.000 32.631 32.600 0.052 0.000 0.000 270 M HN 0.000 nan 8.290 nan 0.000 0.000