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 1oby_1_A DATA FIRST_RESID 196 DATA SEQUENCE PRTITMHKDS TGHVGFIFKN GKITSIVKDS SAARNGLLTE HNICEINGQN DATA SEQUENCE VIGLKDSQIA DILSTSGTVV TITIM 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 196 P HA 0.000 nan 4.420 nan 0.000 0.000 196 P C 0.000 177.307 177.300 0.012 0.000 0.000 196 P CA 0.000 63.124 63.100 0.040 0.000 0.000 196 P CB 0.000 31.764 31.700 0.107 0.000 0.000 197 R N -0.999 119.498 120.500 -0.006 0.000 2.766 197 R HA 0.856 5.511 4.340 0.526 0.000 0.270 197 R C -1.558 174.715 176.300 -0.045 0.000 1.035 197 R CA -0.693 55.389 56.100 -0.030 0.000 0.911 197 R CB 1.141 31.412 30.300 -0.048 0.000 1.243 197 R HN -0.023 nan 8.270 nan 0.000 0.460 198 T N 1.328 115.855 114.554 -0.044 0.000 2.937 198 T HA 0.536 5.201 4.350 0.526 0.000 0.297 198 T C -0.937 173.739 174.700 -0.041 0.000 0.991 198 T CA -0.530 61.545 62.100 -0.041 0.000 0.990 198 T CB 0.971 69.823 68.868 -0.026 0.000 0.991 198 T HN 0.366 nan 8.240 nan 0.000 0.440 199 I N 2.515 123.055 120.570 -0.049 0.000 2.436 199 I HA 0.386 4.871 4.170 0.526 0.000 0.289 199 I C 0.203 176.311 176.117 -0.015 0.000 1.010 199 I CA -0.325 60.951 61.300 -0.039 0.000 1.098 199 I CB 2.218 40.175 38.000 -0.071 0.000 1.266 199 I HN 0.489 nan 8.210 nan 0.000 0.434 200 T N 7.284 121.846 114.554 0.013 0.000 2.767 200 T HA 0.696 5.362 4.350 0.526 0.000 0.284 200 T C -0.147 174.607 174.700 0.091 0.000 0.973 200 T CA -0.418 61.703 62.100 0.035 0.000 0.996 200 T CB 0.671 69.565 68.868 0.044 0.000 0.927 200 T HN 0.361 nan 8.240 nan 0.000 0.456 201 M N 2.048 121.701 119.600 0.088 0.000 2.690 201 M HA 0.490 5.285 4.480 0.526 0.000 0.302 201 M C -1.056 175.324 176.300 0.132 0.000 1.234 201 M CA -0.878 54.521 55.300 0.165 0.000 0.853 201 M CB 2.034 34.717 32.600 0.137 0.000 1.748 201 M HN 0.562 nan 8.290 nan 0.000 0.469 202 H N 0.375 119.470 119.070 0.041 0.000 2.547 202 H HA 0.363 5.233 4.556 0.524 0.000 0.342 202 H C -1.078 174.273 175.328 0.038 0.000 1.048 202 H CA -0.767 55.300 56.048 0.032 0.000 1.204 202 H CB 1.097 30.872 29.762 0.022 0.000 1.493 202 H HN 0.361 nan 8.280 nan 0.000 0.511 203 K N 2.642 123.101 120.400 0.099 0.000 2.489 203 K HA -0.004 4.632 4.320 0.526 0.000 0.278 203 K C 0.239 176.883 176.600 0.073 0.000 1.000 203 K CA 0.003 56.331 56.287 0.068 0.000 1.012 203 K CB 0.370 32.877 32.500 0.012 0.000 0.903 203 K HN 0.693 nan 8.250 nan 0.000 0.485 204 D N 0.741 121.179 120.400 0.063 0.000 2.414 204 D HA -0.066 4.889 4.640 0.526 0.000 0.259 204 D C 0.816 177.124 176.300 0.013 0.000 1.269 204 D CA -0.368 53.661 54.000 0.048 0.000 1.028 204 D CB 0.418 41.255 40.800 0.061 0.000 1.093 204 D HN 0.373 nan 8.370 nan 0.000 0.545 205 S N -2.141 113.567 115.700 0.013 0.000 2.547 205 S HA -0.135 4.650 4.470 0.526 0.000 0.235 205 S C 1.538 176.123 174.600 -0.024 0.000 0.980 205 S CA 1.071 59.269 58.200 -0.003 0.000 0.941 205 S CB -1.188 62.016 63.200 0.006 0.000 0.763 205 S HN 0.709 nan 8.310 nan 0.000 0.532 206 T N -3.232 111.302 114.554 -0.033 0.000 3.086 206 T HA 0.499 5.164 4.350 0.526 0.000 0.250 206 T C 1.433 175.952 174.700 -0.302 0.000 1.074 206 T CA 0.508 62.554 62.100 -0.089 0.000 0.988 206 T CB -0.182 68.706 68.868 0.033 0.000 0.988 206 T HN 1.192 nan 8.240 nan 0.000 0.530 207 G N 0.816 109.473 108.800 -0.238 0.000 2.132 207 G HA2 -0.183 4.092 3.960 0.526 0.000 0.228 207 G HA3 -0.183 4.092 3.960 0.526 0.000 0.228 207 G C -0.270 174.424 174.900 -0.343 0.000 1.000 207 G CA -0.026 44.904 45.100 -0.282 0.000 0.693 207 G HN 0.787 nan 8.290 nan 0.000 0.515 208 H N -1.541 117.528 119.070 -0.003 0.000 2.524 208 H HA 0.499 5.370 4.556 0.526 0.000 0.353 208 H C 1.272 176.607 175.328 0.011 0.000 1.136 208 H CA -0.534 55.504 56.048 -0.017 0.000 1.193 208 H CB 2.124 31.869 29.762 -0.029 0.000 1.558 208 H HN 0.359 nan 8.280 nan 0.000 0.515 209 V N 0.108 120.114 119.914 0.154 0.000 3.354 209 V HA 0.375 4.811 4.120 0.526 0.000 0.258 209 V C 1.169 177.368 176.094 0.175 0.000 1.159 209 V CA 0.697 63.093 62.300 0.160 0.000 1.125 209 V CB 0.026 31.970 31.823 0.201 0.000 0.774 209 V HN 1.056 nan 8.190 nan 0.000 0.464 210 G N 0.880 109.752 108.800 0.121 0.000 2.327 210 G HA2 -0.080 4.195 3.960 0.526 0.000 0.159 210 G HA3 -0.080 4.195 3.960 0.526 0.000 0.159 210 G C -0.519 174.500 174.900 0.198 0.000 1.056 210 G CA -0.141 45.025 45.100 0.111 0.000 0.751 210 G HN 1.415 nan 8.290 nan 0.000 0.488 211 F N -1.214 118.767 119.950 0.053 0.000 2.626 211 F HA 0.889 5.744 4.527 0.546 0.000 0.311 211 F C -0.557 175.297 175.800 0.089 0.000 1.088 211 F CA -2.273 55.767 58.000 0.067 0.000 0.949 211 F CB 1.242 40.290 39.000 0.080 0.000 1.322 211 F HN 0.034 nan 8.300 nan 0.000 0.461 212 I N 2.575 123.306 120.570 0.269 0.000 2.562 212 I HA 0.606 5.091 4.170 0.526 0.000 0.301 212 I C -0.971 175.385 176.117 0.398 0.000 1.003 212 I CA -0.957 60.433 61.300 0.149 0.000 1.127 212 I CB 1.940 39.962 38.000 0.037 0.000 1.304 212 I HN 0.748 nan 8.210 nan 0.000 0.446 213 F N 3.437 123.476 119.950 0.148 0.000 2.643 213 F HA 0.802 5.643 4.527 0.523 0.000 0.314 213 F C -1.153 174.698 175.800 0.084 0.000 1.096 213 F CA -0.953 57.148 58.000 0.169 0.000 0.953 213 F CB 1.738 40.907 39.000 0.282 0.000 1.345 213 F HN 0.324 nan 8.300 nan 0.000 0.468 214 K N 1.950 122.479 120.400 0.216 0.000 2.569 214 K HA 0.301 4.937 4.320 0.526 0.000 0.259 214 K C -0.847 175.854 176.600 0.168 0.000 0.932 214 K CA -0.716 55.620 56.287 0.081 0.000 0.833 214 K CB 1.522 34.025 32.500 0.006 0.000 1.340 214 K HN 0.899 nan 8.250 nan 0.000 0.429 215 N N 1.980 120.769 118.700 0.147 0.000 2.747 215 N HA -0.187 4.868 4.740 0.526 0.000 0.249 215 N C 0.395 175.994 175.510 0.148 0.000 1.107 215 N CA 2.159 55.281 53.050 0.121 0.000 0.707 215 N CB -1.231 37.301 38.487 0.075 0.000 1.054 215 N HN 1.084 nan 8.380 nan 0.000 0.555 216 G N -1.068 107.874 108.800 0.238 0.000 2.168 216 G HA2 -0.365 3.910 3.960 0.526 0.000 0.263 216 G HA3 -0.365 3.910 3.960 0.526 0.000 0.263 216 G C -0.006 174.966 174.900 0.121 0.000 0.977 216 G CA 0.972 46.167 45.100 0.159 0.000 0.659 216 G HN 0.774 nan 8.290 nan 0.000 0.533 217 K N 0.160 120.670 120.400 0.184 0.000 2.270 217 K HA 0.666 5.302 4.320 0.526 0.000 0.255 217 K C 0.229 176.956 176.600 0.212 0.000 0.936 217 K CA -1.228 55.141 56.287 0.137 0.000 0.809 217 K CB 0.944 33.503 32.500 0.099 0.000 1.131 217 K HN 0.099 nan 8.250 nan 0.000 0.427 218 I N 3.700 124.358 120.570 0.146 0.000 2.533 218 I HA -0.046 4.439 4.170 0.526 0.000 0.284 218 I C 1.439 177.653 176.117 0.162 0.000 1.109 218 I CA 0.330 61.737 61.300 0.177 0.000 1.412 218 I CB 1.237 39.221 38.000 -0.026 0.000 1.396 218 I HN 0.825 nan 8.210 nan 0.000 0.543 219 T N -0.222 114.445 114.554 0.188 0.000 2.969 219 T HA 0.267 4.933 4.350 0.526 0.000 0.250 219 T C 0.545 175.308 174.700 0.105 0.000 1.021 219 T CA -0.135 62.038 62.100 0.122 0.000 1.003 219 T CB 0.320 69.245 68.868 0.095 0.000 1.040 219 T HN 0.456 nan 8.240 nan 0.000 0.492 220 S N 0.743 116.524 115.700 0.136 0.000 2.550 220 S HA 0.695 5.480 4.470 0.526 0.000 0.270 220 S C -1.619 173.068 174.600 0.145 0.000 1.145 220 S CA -0.903 57.362 58.200 0.108 0.000 0.852 220 S CB 1.803 65.051 63.200 0.080 0.000 1.119 220 S HN 0.218 nan 8.310 nan 0.000 0.465 221 I N 2.051 122.684 120.570 0.104 0.000 2.474 221 I HA 0.445 4.931 4.170 0.526 0.000 0.294 221 I C -0.309 175.854 176.117 0.078 0.000 1.005 221 I CA -0.916 60.451 61.300 0.112 0.000 1.113 221 I CB 1.642 39.686 38.000 0.073 0.000 1.289 221 I HN 0.358 nan 8.210 nan 0.000 0.436 222 V N 5.458 125.421 119.914 0.081 0.000 2.498 222 V HA 0.179 4.614 4.120 0.526 0.000 0.279 222 V C 0.659 176.780 176.094 0.044 0.000 1.048 222 V CA -0.845 61.484 62.300 0.049 0.000 0.967 222 V CB 1.117 32.961 31.823 0.035 0.000 0.988 222 V HN 0.709 nan 8.190 nan 0.000 0.473 223 K N 4.293 124.711 120.400 0.031 0.000 2.489 223 K HA -0.027 4.608 4.320 0.526 0.000 0.278 223 K C 0.320 176.936 176.600 0.027 0.000 1.000 223 K CA 0.441 56.743 56.287 0.026 0.000 1.012 223 K CB 0.013 32.525 32.500 0.019 0.000 0.903 223 K HN 0.832 nan 8.250 nan 0.000 0.485 224 D N 1.241 121.657 120.400 0.026 0.000 2.981 224 D HA -0.161 4.794 4.640 0.526 0.000 0.223 224 D C -0.613 175.707 176.300 0.033 0.000 1.151 224 D CA 1.488 55.503 54.000 0.024 0.000 0.827 224 D CB -1.416 39.395 40.800 0.020 0.000 1.101 224 D HN 0.612 nan 8.370 nan 0.000 0.426 225 S N -2.027 113.699 115.700 0.043 0.000 2.718 225 S HA 0.568 5.353 4.470 0.526 0.000 0.300 225 S C 1.215 175.854 174.600 0.065 0.000 1.117 225 S CA 0.161 58.397 58.200 0.060 0.000 1.002 225 S CB 2.509 65.755 63.200 0.077 0.000 1.092 225 S HN -0.042 nan 8.310 nan 0.000 0.542 226 S N 0.663 116.413 115.700 0.084 0.000 2.382 226 S HA -0.081 4.704 4.470 0.526 0.000 0.228 226 S C 2.094 176.749 174.600 0.092 0.000 1.027 226 S CA 1.406 59.660 58.200 0.089 0.000 0.991 226 S CB -1.260 62.016 63.200 0.126 0.000 0.823 226 S HN 0.990 nan 8.310 nan 0.000 0.469 227 A N 1.337 124.230 122.820 0.121 0.000 1.908 227 A HA 0.071 4.707 4.320 0.526 0.000 0.218 227 A C 2.444 180.062 177.584 0.057 0.000 1.181 227 A CA 2.036 54.138 52.037 0.109 0.000 0.627 227 A CB -1.373 17.743 19.000 0.193 0.000 0.818 227 A HN 0.747 nan 8.150 nan 0.000 0.445 228 A N -0.394 122.461 122.820 0.058 0.000 1.873 228 A HA -0.146 4.489 4.320 0.526 0.000 0.215 228 A C 2.238 179.834 177.584 0.020 0.000 1.186 228 A CA 1.472 53.529 52.037 0.033 0.000 0.616 228 A CB -0.483 18.538 19.000 0.034 0.000 0.823 228 A HN 0.528 nan 8.150 nan 0.000 0.442 229 R N -0.369 120.145 120.500 0.023 0.000 2.152 229 R HA -0.044 4.612 4.340 0.526 0.000 0.232 229 R C 0.853 177.158 176.300 0.008 0.000 1.117 229 R CA 1.293 57.400 56.100 0.012 0.000 0.981 229 R CB -0.179 30.126 30.300 0.009 0.000 0.870 229 R HN 0.513 nan 8.270 nan 0.000 0.451 230 N N -0.763 117.946 118.700 0.015 0.000 2.236 230 N HA 0.038 5.093 4.740 0.526 0.000 0.196 230 N C 0.516 176.019 175.510 -0.012 0.000 1.114 230 N CA 0.802 53.857 53.050 0.009 0.000 0.859 230 N CB 1.576 40.082 38.487 0.031 0.000 0.982 230 N HN 0.321 nan 8.380 nan 0.000 0.493 231 G N 1.640 110.429 108.800 -0.018 0.000 2.149 231 G HA2 -0.253 4.022 3.960 0.526 0.000 0.235 231 G HA3 -0.253 4.022 3.960 0.526 0.000 0.235 231 G C -0.105 174.749 174.900 -0.076 0.000 1.018 231 G CA -0.175 44.901 45.100 -0.039 0.000 0.728 231 G HN 0.291 nan 8.290 nan 0.000 0.508 232 L N 0.424 121.600 121.223 -0.079 0.000 2.490 232 L HA 0.584 5.240 4.340 0.526 0.000 0.274 232 L C 0.547 177.326 176.870 -0.152 0.000 1.201 232 L CA 0.207 54.961 54.840 -0.143 0.000 0.869 232 L CB 0.449 42.420 42.059 -0.145 0.000 1.123 232 L HN 0.215 nan 8.230 nan 0.000 0.484 233 L N 4.261 125.332 121.223 -0.253 0.000 2.334 233 L HA 0.516 5.172 4.340 0.526 0.000 0.276 233 L C 0.510 177.308 176.870 -0.120 0.000 1.014 233 L CA -0.819 53.874 54.840 -0.244 0.000 0.815 233 L CB 1.759 43.493 42.059 -0.540 0.000 1.268 233 L HN 0.745 nan 8.230 nan 0.000 0.428 234 T N -1.906 112.666 114.554 0.029 0.000 2.816 234 T HA 0.212 4.877 4.350 0.526 0.000 0.282 234 T C 0.400 175.245 174.700 0.241 0.000 0.993 234 T CA -0.476 61.687 62.100 0.104 0.000 0.994 234 T CB 1.118 70.035 68.868 0.081 0.000 1.025 234 T HN 0.656 nan 8.240 nan 0.000 0.529 235 E N -0.154 120.139 120.200 0.156 0.000 2.637 235 E HA -0.179 4.486 4.350 0.526 0.000 0.265 235 E C -0.821 175.785 176.600 0.009 0.000 1.073 235 E CA 0.859 57.309 56.400 0.083 0.000 0.778 235 E CB -2.133 27.589 29.700 0.035 0.000 1.362 235 E HN 0.879 nan 8.360 nan 0.000 0.413 236 H N -0.224 118.833 119.070 -0.022 0.000 2.529 236 H HA 0.410 4.957 4.556 -0.016 0.000 0.348 236 H C 0.241 175.544 175.328 -0.041 0.000 1.079 236 H CA -0.602 55.424 56.048 -0.037 0.000 1.198 236 H CB 0.953 30.679 29.762 -0.060 0.000 1.521 236 H HN 0.009 nan 8.280 nan 0.000 0.514 237 N N 2.010 120.738 118.700 0.047 0.000 2.518 237 N HA 0.173 5.229 4.740 0.526 0.000 0.266 237 N C -0.356 175.151 175.510 -0.005 0.000 1.196 237 N CA -0.207 52.854 53.050 0.019 0.000 0.947 237 N CB 1.003 39.492 38.487 0.004 0.000 1.098 237 N HN 0.393 nan 8.380 nan 0.000 0.450 238 I N 1.580 122.124 120.570 -0.044 0.000 2.416 238 I HA 0.039 4.524 4.170 0.526 0.000 0.288 238 I C 0.518 176.601 176.117 -0.057 0.000 1.051 238 I CA -0.476 60.771 61.300 -0.088 0.000 1.375 238 I CB 0.701 38.606 38.000 -0.158 0.000 1.407 238 I HN 0.735 nan 8.210 nan 0.000 0.516 239 C N 3.544 122.815 119.300 -0.049 0.000 2.469 239 C HA 0.214 4.990 4.460 0.526 0.000 0.309 239 C C 0.773 175.743 174.990 -0.033 0.000 1.385 239 C CA 0.007 59.006 59.018 -0.032 0.000 1.890 239 C CB -0.401 27.326 27.740 -0.022 0.000 2.245 239 C HN 0.686 nan 8.230 nan 0.000 0.530 240 E N 0.155 120.332 120.200 -0.040 0.000 2.314 240 E HA 0.610 5.276 4.350 0.526 0.000 0.272 240 E C -1.531 175.046 176.600 -0.039 0.000 0.884 240 E CA -0.161 56.219 56.400 -0.033 0.000 0.753 240 E CB 2.168 31.853 29.700 -0.025 0.000 1.213 240 E HN 0.315 nan 8.360 nan 0.000 0.432 241 I N 2.349 122.901 120.570 -0.030 0.000 2.447 241 I HA 0.218 4.704 4.170 0.526 0.000 0.287 241 I C -0.435 175.672 176.117 -0.016 0.000 1.023 241 I CA -0.882 60.405 61.300 -0.022 0.000 1.083 241 I CB 1.469 39.458 38.000 -0.018 0.000 1.245 241 I HN 0.443 nan 8.210 nan 0.000 0.434 242 N N 4.916 123.607 118.700 -0.016 0.000 2.707 242 N HA -0.212 4.843 4.740 0.526 0.000 0.253 242 N C 0.883 176.385 175.510 -0.014 0.000 0.998 242 N CA 1.533 54.573 53.050 -0.016 0.000 0.751 242 N CB -0.871 37.607 38.487 -0.015 0.000 0.920 242 N HN 1.174 nan 8.380 nan 0.000 0.539 243 G N -1.336 107.455 108.800 -0.015 0.000 2.157 243 G HA2 -0.352 3.924 3.960 0.526 0.000 0.248 243 G HA3 -0.352 3.924 3.960 0.526 0.000 0.248 243 G C -0.164 174.729 174.900 -0.011 0.000 0.979 243 G CA 0.513 45.605 45.100 -0.013 0.000 0.650 243 G HN 0.723 nan 8.290 nan 0.000 0.529 244 Q N 0.276 120.068 119.800 -0.012 0.000 2.333 244 Q HA 0.540 5.195 4.340 0.526 0.000 0.265 244 Q C -0.046 175.947 176.000 -0.013 0.000 0.989 244 Q CA -0.948 54.849 55.803 -0.010 0.000 0.842 244 Q CB 0.651 29.384 28.738 -0.009 0.000 1.262 244 Q HN 0.194 nan 8.270 nan 0.000 0.451 245 N N 2.950 121.644 118.700 -0.010 0.000 2.452 245 N HA -0.003 5.052 4.740 0.526 0.000 0.266 245 N C 0.051 175.555 175.510 -0.011 0.000 1.209 245 N CA 0.142 53.186 53.050 -0.011 0.000 0.929 245 N CB 1.277 39.760 38.487 -0.007 0.000 1.063 245 N HN 0.514 nan 8.380 nan 0.000 0.472 246 V N 2.208 122.112 119.914 -0.017 0.000 3.427 246 V HA 0.401 4.837 4.120 0.526 0.000 0.305 246 V C 0.817 176.904 176.094 -0.012 0.000 1.412 246 V CA -0.377 61.913 62.300 -0.017 0.000 1.086 246 V CB -0.763 31.039 31.823 -0.035 0.000 0.964 246 V HN 0.461 nan 8.190 nan 0.000 0.439 247 I N 2.967 123.531 120.570 -0.009 0.000 2.668 247 I HA 0.413 4.899 4.170 0.526 0.000 0.285 247 I C 1.645 177.765 176.117 0.005 0.000 1.168 247 I CA 1.580 62.878 61.300 -0.003 0.000 1.424 247 I CB 0.299 38.296 38.000 -0.004 0.000 1.377 247 I HN 0.514 nan 8.210 nan 0.000 0.560 248 G N 5.319 114.126 108.800 0.012 0.000 2.234 248 G HA2 -0.263 4.013 3.960 0.526 0.000 0.260 248 G HA3 -0.263 4.013 3.960 0.526 0.000 0.260 248 G C 0.286 175.200 174.900 0.023 0.000 0.987 248 G CA -0.344 44.766 45.100 0.017 0.000 0.625 248 G HN 0.480 nan 8.290 nan 0.000 0.532 249 L N 0.913 122.151 121.223 0.024 0.000 2.452 249 L HA 0.341 4.997 4.340 0.526 0.000 0.267 249 L C 1.014 177.915 176.870 0.053 0.000 1.188 249 L CA -0.723 54.137 54.840 0.033 0.000 0.821 249 L CB 0.361 42.437 42.059 0.028 0.000 1.102 249 L HN -0.044 nan 8.230 nan 0.000 0.470 250 K N 1.347 121.781 120.400 0.056 0.000 2.380 250 K HA -0.026 4.609 4.320 0.526 0.000 0.267 250 K C 0.516 177.187 176.600 0.118 0.000 0.990 250 K CA -0.112 56.219 56.287 0.074 0.000 0.946 250 K CB 0.486 33.019 32.500 0.056 0.000 0.937 250 K HN 0.462 nan 8.250 nan 0.000 0.491 251 D N 0.787 121.279 120.400 0.154 0.000 2.133 251 D HA -0.160 4.796 4.640 0.526 0.000 0.195 251 D C 1.720 178.157 176.300 0.228 0.000 0.997 251 D CA 1.908 56.070 54.000 0.271 0.000 0.840 251 D CB -0.053 40.847 40.800 0.167 0.000 0.947 251 D HN 0.614 nan 8.370 nan 0.000 0.452 252 S N 0.001 115.771 115.700 0.117 0.000 2.399 252 S HA -0.203 4.582 4.470 0.526 0.000 0.231 252 S C 1.901 176.558 174.600 0.096 0.000 1.022 252 S CA 0.916 59.169 58.200 0.089 0.000 0.983 252 S CB -0.385 62.843 63.200 0.048 0.000 0.803 252 S HN 0.302 nan 8.310 nan 0.000 0.480 253 Q N 0.620 120.474 119.800 0.089 0.000 2.123 253 Q HA 0.120 4.775 4.340 0.526 0.000 0.199 253 Q C 2.234 178.279 176.000 0.076 0.000 0.966 253 Q CA 1.455 57.299 55.803 0.067 0.000 0.845 253 Q CB -0.368 28.400 28.738 0.050 0.000 0.907 253 Q HN 0.623 nan 8.270 nan 0.000 0.439 254 I N 0.489 121.123 120.570 0.106 0.000 2.226 254 I HA -0.274 4.212 4.170 0.526 0.000 0.245 254 I C 2.388 178.581 176.117 0.127 0.000 1.100 254 I CA 0.998 62.341 61.300 0.071 0.000 1.374 254 I CB -0.379 37.620 38.000 -0.001 0.000 1.057 254 I HN 0.156 nan 8.210 nan 0.000 0.413 255 A N 0.416 123.394 122.820 0.263 0.000 1.933 255 A HA -0.227 4.408 4.320 0.526 0.000 0.218 255 A C 1.931 179.589 177.584 0.123 0.000 1.175 255 A CA 1.987 54.175 52.037 0.252 0.000 0.628 255 A CB -0.552 18.579 19.000 0.218 0.000 0.814 255 A HN 0.324 nan 8.150 nan 0.000 0.444 256 D N 0.101 120.554 120.400 0.089 0.000 2.117 256 D HA -0.118 4.837 4.640 0.526 0.000 0.197 256 D C 1.823 178.148 176.300 0.042 0.000 0.987 256 D CA 1.109 55.142 54.000 0.054 0.000 0.829 256 D CB -0.344 40.482 40.800 0.043 0.000 0.961 256 D HN 0.522 nan 8.370 nan 0.000 0.460 257 I N 0.339 120.933 120.570 0.040 0.000 2.163 257 I HA -0.259 4.226 4.170 0.526 0.000 0.243 257 I C 2.323 178.455 176.117 0.025 0.000 1.085 257 I CA 0.794 62.108 61.300 0.024 0.000 1.347 257 I CB -0.165 37.843 38.000 0.014 0.000 1.044 257 I HN -0.003 nan 8.210 nan 0.000 0.408 258 L N 0.249 121.495 121.223 0.039 0.000 2.093 258 L HA -0.184 4.472 4.340 0.526 0.000 0.208 258 L C 2.775 179.666 176.870 0.035 0.000 1.085 258 L CA 1.663 56.529 54.840 0.043 0.000 0.755 258 L CB -0.556 41.540 42.059 0.061 0.000 0.904 258 L HN 0.359 nan 8.230 nan 0.000 0.435 259 S N -1.559 114.165 115.700 0.039 0.000 2.414 259 S HA -0.132 4.654 4.470 0.526 0.000 0.227 259 S C 1.906 176.509 174.600 0.005 0.000 1.022 259 S CA 1.104 59.317 58.200 0.022 0.000 0.958 259 S CB -0.655 62.563 63.200 0.030 0.000 0.797 259 S HN 0.532 nan 8.310 nan 0.000 0.493 260 T N -0.389 114.171 114.554 0.010 0.000 3.081 260 T HA 0.227 4.892 4.350 0.526 0.000 0.250 260 T C 0.869 175.568 174.700 -0.002 0.000 1.100 260 T CA 0.316 62.417 62.100 0.002 0.000 1.038 260 T CB -0.335 68.536 68.868 0.005 0.000 0.962 260 T HN 0.395 nan 8.240 nan 0.000 0.516 261 S N 0.574 116.275 115.700 0.000 0.000 2.584 261 S HA 0.522 5.307 4.470 0.526 0.000 0.270 261 S C 1.064 175.655 174.600 -0.015 0.000 1.346 261 S CA -0.228 57.969 58.200 -0.006 0.000 1.018 261 S CB 0.209 63.408 63.200 -0.001 0.000 0.899 261 S HN 0.626 nan 8.310 nan 0.000 0.542 262 G N 1.588 110.375 108.800 -0.022 0.000 2.570 262 G HA2 0.278 4.554 3.960 0.526 0.000 0.276 262 G HA3 0.278 4.554 3.960 0.526 0.000 0.276 262 G C 0.952 175.828 174.900 -0.039 0.000 1.346 262 G CA 0.109 45.191 45.100 -0.029 0.000 1.034 262 G HN 0.788 nan 8.290 nan 0.000 0.512 263 T N -0.599 113.927 114.554 -0.047 0.000 2.746 263 T HA -0.086 4.579 4.350 0.526 0.000 0.267 263 T C 1.189 175.818 174.700 -0.118 0.000 1.039 263 T CA 0.827 62.894 62.100 -0.054 0.000 1.142 263 T CB -0.118 68.728 68.868 -0.036 0.000 0.866 263 T HN 0.123 nan 8.240 nan 0.000 0.444 264 V N 2.724 122.526 119.914 -0.187 0.000 2.406 264 V HA 0.365 4.800 4.120 0.526 0.000 0.272 264 V C -0.282 175.726 176.094 -0.144 0.000 1.043 264 V CA -0.516 61.602 62.300 -0.304 0.000 0.915 264 V CB 1.284 32.910 31.823 -0.328 0.000 0.988 264 V HN 0.073 nan 8.190 nan 0.000 0.466 265 V N 4.137 123.989 119.914 -0.104 0.000 2.483 265 V HA 0.424 4.859 4.120 0.526 0.000 0.297 265 V C 0.086 176.171 176.094 -0.016 0.000 1.027 265 V CA -0.352 61.931 62.300 -0.029 0.000 0.855 265 V CB 2.064 33.905 31.823 0.029 0.000 0.995 265 V HN 0.891 nan 8.190 nan 0.000 0.424 266 T N 6.665 121.207 114.554 -0.019 0.000 2.770 266 T HA 0.668 5.333 4.350 0.526 0.000 0.283 266 T C -0.297 174.391 174.700 -0.021 0.000 0.988 266 T CA -0.101 61.989 62.100 -0.018 0.000 0.957 266 T CB 0.666 69.521 68.868 -0.022 0.000 0.930 266 T HN 0.395 nan 8.240 nan 0.000 0.443 267 I N 2.654 123.203 120.570 -0.035 0.000 2.433 267 I HA 0.340 4.825 4.170 0.526 0.000 0.292 267 I C 0.296 176.371 176.117 -0.070 0.000 1.001 267 I CA -0.801 60.463 61.300 -0.060 0.000 1.119 267 I CB 2.154 40.094 38.000 -0.099 0.000 1.289 267 I HN 0.443 nan 8.210 nan 0.000 0.438 268 T N 6.885 121.403 114.554 -0.060 0.000 2.837 268 T HA 0.620 5.286 4.350 0.526 0.000 0.285 268 T C -0.128 174.535 174.700 -0.061 0.000 0.984 268 T CA -0.308 61.760 62.100 -0.053 0.000 1.049 268 T CB 0.987 69.834 68.868 -0.034 0.000 0.947 268 T HN 0.479 nan 8.240 nan 0.000 0.472 269 I N 0.897 121.436 120.570 -0.053 0.000 2.957 269 I HA 0.860 5.345 4.170 0.526 0.000 0.310 269 I C -0.567 175.576 176.117 0.042 0.000 1.063 269 I CA -1.573 59.713 61.300 -0.024 0.000 1.033 269 I CB 2.119 40.080 38.000 -0.066 0.000 1.230 269 I HN 0.711 nan 8.210 nan 0.000 0.447 270 M N 0.000 119.651 119.600 0.085 0.000 2.572 270 M HA 0.000 4.795 4.480 0.526 0.000 0.227 270 M CA 0.000 55.348 55.300 0.081 0.000 0.988 270 M CB 0.000 32.610 32.600 0.017 0.000 1.302 270 M HN 0.000 nan 8.290 nan 0.000 0.411