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_B 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 0.000 176.246 176.300 -0.090 0.000 0.000 197 R CA 0.000 56.046 56.100 -0.090 0.000 0.000 197 R CB 0.000 30.265 30.300 -0.058 0.000 0.000 198 T N 2.139 116.649 114.554 -0.073 0.000 2.779 198 T HA 0.731 5.083 4.350 0.003 0.000 0.280 198 T C -0.432 174.226 174.700 -0.071 0.000 0.987 198 T CA -0.239 61.819 62.100 -0.070 0.000 0.966 198 T CB 1.334 70.171 68.868 -0.052 0.000 0.933 198 T HN 0.011 nan 8.240 nan 0.000 0.442 199 I N 2.657 123.177 120.570 -0.083 0.000 2.436 199 I HA 0.342 4.514 4.170 0.003 0.000 0.289 199 I C 0.333 176.409 176.117 -0.068 0.000 1.010 199 I CA -0.369 60.886 61.300 -0.075 0.000 1.098 199 I CB 2.145 40.084 38.000 -0.101 0.000 1.266 199 I HN 0.476 nan 8.210 nan 0.000 0.434 200 T N 7.355 121.878 114.554 -0.052 0.000 2.767 200 T HA 0.712 5.064 4.350 0.003 0.000 0.284 200 T C -0.192 174.461 174.700 -0.079 0.000 0.973 200 T CA -0.427 61.626 62.100 -0.078 0.000 0.996 200 T CB 0.670 69.502 68.868 -0.059 0.000 0.927 200 T HN 0.375 nan 8.240 nan 0.000 0.456 201 M N 2.139 121.647 119.600 -0.153 0.000 2.619 201 M HA 0.494 4.977 4.480 0.003 0.000 0.297 201 M C -1.139 174.966 176.300 -0.325 0.000 1.229 201 M CA -0.884 54.362 55.300 -0.090 0.000 0.860 201 M CB 2.272 34.884 32.600 0.020 0.000 1.741 201 M HN 0.609 nan 8.290 nan 0.000 0.462 202 H N -0.028 119.066 119.070 0.040 0.000 2.538 202 H HA 0.406 4.963 4.556 0.003 0.000 0.353 202 H C -1.108 174.244 175.328 0.040 0.000 1.109 202 H CA -0.864 55.203 56.048 0.032 0.000 1.192 202 H CB 1.326 31.101 29.762 0.022 0.000 1.555 202 H HN 0.359 nan 8.280 nan 0.000 0.518 203 K N 2.430 122.898 120.400 0.112 0.000 2.401 203 K HA 0.021 4.343 4.320 0.003 0.000 0.278 203 K C 0.104 176.750 176.600 0.077 0.000 1.018 203 K CA -0.279 56.051 56.287 0.072 0.000 0.981 203 K CB 0.457 32.968 32.500 0.019 0.000 0.933 203 K HN 0.707 nan 8.250 nan 0.000 0.477 204 D N 0.646 121.088 120.400 0.070 0.000 2.414 204 D HA -0.081 4.561 4.640 0.003 0.000 0.259 204 D C 0.879 177.194 176.300 0.024 0.000 1.269 204 D CA -0.262 53.772 54.000 0.056 0.000 1.028 204 D CB 0.290 41.135 40.800 0.075 0.000 1.093 204 D HN 0.385 nan 8.370 nan 0.000 0.545 205 S N -2.147 113.567 115.700 0.024 0.000 2.500 205 S HA -0.154 4.318 4.470 0.003 0.000 0.239 205 S C 1.552 176.149 174.600 -0.005 0.000 0.989 205 S CA 1.238 59.444 58.200 0.009 0.000 0.951 205 S CB -1.214 61.995 63.200 0.014 0.000 0.759 205 S HN 0.718 nan 8.310 nan 0.000 0.523 206 T N -3.406 111.149 114.554 0.002 0.000 3.069 206 T HA 0.518 4.870 4.350 0.003 0.000 0.252 206 T C 1.428 175.985 174.700 -0.239 0.000 1.053 206 T CA 0.470 62.554 62.100 -0.027 0.000 0.964 206 T CB -0.111 68.833 68.868 0.127 0.000 1.005 206 T HN 1.182 nan 8.240 nan 0.000 0.532 207 G N 0.990 109.663 108.800 -0.212 0.000 2.136 207 G HA2 -0.190 3.773 3.960 0.003 0.000 0.242 207 G HA3 -0.190 3.773 3.960 0.003 0.000 0.242 207 G C -0.270 174.378 174.900 -0.419 0.000 0.989 207 G CA 0.067 44.987 45.100 -0.301 0.000 0.682 207 G HN 0.795 nan 8.290 nan 0.000 0.522 208 H N -1.775 117.298 119.070 0.004 0.000 2.569 208 H HA 0.550 5.107 4.556 0.003 0.000 0.357 208 H C 1.227 176.569 175.328 0.023 0.000 1.153 208 H CA -0.494 55.550 56.048 -0.007 0.000 1.193 208 H CB 2.101 31.849 29.762 -0.023 0.000 1.602 208 H HN 0.388 nan 8.280 nan 0.000 0.523 209 V N -0.642 119.377 119.914 0.175 0.000 3.307 209 V HA 0.421 4.543 4.120 0.003 0.000 0.253 209 V C 1.165 177.375 176.094 0.194 0.000 1.149 209 V CA 0.669 63.074 62.300 0.174 0.000 1.112 209 V CB 0.089 32.033 31.823 0.201 0.000 0.777 209 V HN 1.068 nan 8.190 nan 0.000 0.464 210 G N 0.921 109.814 108.800 0.156 0.000 2.245 210 G HA2 -0.053 3.909 3.960 0.003 0.000 0.130 210 G HA3 -0.053 3.909 3.960 0.003 0.000 0.130 210 G C -0.521 174.513 174.900 0.224 0.000 1.040 210 G CA -0.142 45.040 45.100 0.137 0.000 0.713 210 G HN 1.411 nan 8.290 nan 0.000 0.488 211 F N -0.992 118.998 119.950 0.067 0.000 2.626 211 F HA 0.879 5.408 4.527 0.003 0.000 0.311 211 F C -0.665 175.203 175.800 0.113 0.000 1.088 211 F CA -2.281 55.768 58.000 0.082 0.000 0.949 211 F CB 1.236 40.289 39.000 0.089 0.000 1.322 211 F HN 0.041 nan 8.300 nan 0.000 0.461 212 I N 3.000 123.729 120.570 0.265 0.000 2.493 212 I HA 0.597 4.769 4.170 0.003 0.000 0.298 212 I C -0.973 175.384 176.117 0.400 0.000 0.998 212 I CA -0.923 60.470 61.300 0.154 0.000 1.137 212 I CB 1.905 39.932 38.000 0.045 0.000 1.310 212 I HN 0.778 nan 8.210 nan 0.000 0.445 213 F N 3.623 123.659 119.950 0.143 0.000 2.629 213 F HA 0.826 5.354 4.527 0.003 0.000 0.316 213 F C -1.053 174.797 175.800 0.083 0.000 1.081 213 F CA -0.957 57.144 58.000 0.169 0.000 0.954 213 F CB 1.871 41.037 39.000 0.278 0.000 1.337 213 F HN 0.346 nan 8.300 nan 0.000 0.474 214 K N 1.683 122.194 120.400 0.185 0.000 2.572 214 K HA 0.309 4.631 4.320 0.003 0.000 0.263 214 K C -0.818 175.871 176.600 0.148 0.000 0.932 214 K CA -0.742 55.571 56.287 0.043 0.000 0.838 214 K CB 1.519 34.011 32.500 -0.014 0.000 1.366 214 K HN 0.897 nan 8.250 nan 0.000 0.425 215 N N 2.041 120.816 118.700 0.124 0.000 2.735 215 N HA -0.196 4.547 4.740 0.003 0.000 0.248 215 N C 0.381 175.977 175.510 0.144 0.000 1.083 215 N CA 2.211 55.328 53.050 0.110 0.000 0.703 215 N CB -1.222 37.304 38.487 0.065 0.000 1.005 215 N HN 1.088 nan 8.380 nan 0.000 0.550 216 G N -1.176 107.767 108.800 0.238 0.000 2.162 216 G HA2 -0.363 3.599 3.960 0.003 0.000 0.260 216 G HA3 -0.363 3.599 3.960 0.003 0.000 0.260 216 G C -0.010 174.973 174.900 0.138 0.000 0.976 216 G CA 0.987 46.195 45.100 0.181 0.000 0.655 216 G HN 0.836 nan 8.290 nan 0.000 0.533 217 K N 0.021 120.537 120.400 0.192 0.000 2.324 217 K HA 0.705 5.027 4.320 0.003 0.000 0.253 217 K C 0.253 176.981 176.600 0.213 0.000 0.932 217 K CA -1.242 55.129 56.287 0.139 0.000 0.799 217 K CB 0.992 33.547 32.500 0.091 0.000 1.154 217 K HN 0.087 nan 8.250 nan 0.000 0.425 218 I N 4.085 124.745 120.570 0.150 0.000 2.517 218 I HA -0.006 4.166 4.170 0.003 0.000 0.285 218 I C 1.167 177.383 176.117 0.164 0.000 1.106 218 I CA 0.251 61.664 61.300 0.189 0.000 1.402 218 I CB 1.190 39.199 38.000 0.014 0.000 1.399 218 I HN 0.876 nan 8.210 nan 0.000 0.535 219 T N -0.254 114.417 114.554 0.195 0.000 2.971 219 T HA 0.264 4.616 4.350 0.003 0.000 0.252 219 T C 0.549 175.313 174.700 0.107 0.000 1.022 219 T CA -0.161 62.011 62.100 0.121 0.000 0.980 219 T CB 0.327 69.250 68.868 0.092 0.000 1.044 219 T HN 0.450 nan 8.240 nan 0.000 0.501 220 S N 0.782 116.568 115.700 0.144 0.000 2.537 220 S HA 0.668 5.140 4.470 0.003 0.000 0.270 220 S C -1.533 173.162 174.600 0.159 0.000 1.142 220 S CA -0.914 57.355 58.200 0.116 0.000 0.870 220 S CB 1.782 65.031 63.200 0.083 0.000 1.112 220 S HN 0.212 nan 8.310 nan 0.000 0.466 221 I N 2.106 122.748 120.570 0.119 0.000 2.441 221 I HA 0.448 4.620 4.170 0.003 0.000 0.295 221 I C -0.275 175.896 176.117 0.091 0.000 0.994 221 I CA -0.856 60.521 61.300 0.129 0.000 1.144 221 I CB 1.624 39.679 38.000 0.092 0.000 1.314 221 I HN 0.346 nan 8.210 nan 0.000 0.445 222 V N 6.114 126.083 119.914 0.092 0.000 2.498 222 V HA 0.194 4.317 4.120 0.003 0.000 0.279 222 V C 0.732 176.857 176.094 0.052 0.000 1.048 222 V CA -0.941 61.392 62.300 0.055 0.000 0.967 222 V CB 0.878 32.726 31.823 0.042 0.000 0.988 222 V HN 0.630 nan 8.190 nan 0.000 0.473 223 K N 3.769 124.191 120.400 0.037 0.000 2.524 223 K HA -0.006 4.316 4.320 0.003 0.000 0.279 223 K C 0.322 176.943 176.600 0.034 0.000 0.993 223 K CA 0.508 56.814 56.287 0.033 0.000 1.030 223 K CB -0.004 32.510 32.500 0.024 0.000 0.891 223 K HN 0.794 nan 8.250 nan 0.000 0.488 224 D N 0.560 120.980 120.400 0.034 0.000 2.870 224 D HA -0.148 4.494 4.640 0.003 0.000 0.228 224 D C -0.303 176.024 176.300 0.044 0.000 1.147 224 D CA 1.327 55.347 54.000 0.034 0.000 0.757 224 D CB -1.224 39.592 40.800 0.027 0.000 1.091 224 D HN 0.625 nan 8.370 nan 0.000 0.429 225 S N -2.284 113.449 115.700 0.055 0.000 2.726 225 S HA 0.571 5.043 4.470 0.003 0.000 0.308 225 S C 1.161 175.809 174.600 0.080 0.000 1.115 225 S CA 0.084 58.328 58.200 0.073 0.000 0.965 225 S CB 2.496 65.749 63.200 0.087 0.000 1.145 225 S HN -0.052 nan 8.310 nan 0.000 0.532 226 S N 0.425 116.185 115.700 0.100 0.000 2.370 226 S HA -0.105 4.368 4.470 0.003 0.000 0.226 226 S C 2.054 176.715 174.600 0.101 0.000 1.033 226 S CA 1.580 59.847 58.200 0.112 0.000 1.011 226 S CB -1.239 62.047 63.200 0.142 0.000 0.852 226 S HN 0.971 nan 8.310 nan 0.000 0.457 227 A N 1.168 124.060 122.820 0.121 0.000 1.902 227 A HA 0.177 4.500 4.320 0.003 0.000 0.217 227 A C 2.431 180.053 177.584 0.064 0.000 1.181 227 A CA 1.866 53.965 52.037 0.104 0.000 0.623 227 A CB -1.304 17.807 19.000 0.186 0.000 0.818 227 A HN 0.710 nan 8.150 nan 0.000 0.443 228 A N -0.175 122.687 122.820 0.070 0.000 1.877 228 A HA -0.154 4.168 4.320 0.003 0.000 0.216 228 A C 2.237 179.843 177.584 0.037 0.000 1.186 228 A CA 1.496 53.563 52.037 0.049 0.000 0.620 228 A CB -0.476 18.554 19.000 0.049 0.000 0.822 228 A HN 0.529 nan 8.150 nan 0.000 0.443 229 R N -0.334 120.192 120.500 0.043 0.000 2.152 229 R HA -0.031 4.311 4.340 0.003 0.000 0.232 229 R C 0.919 177.237 176.300 0.031 0.000 1.117 229 R CA 1.275 57.397 56.100 0.036 0.000 0.981 229 R CB -0.187 30.139 30.300 0.043 0.000 0.870 229 R HN 0.525 nan 8.270 nan 0.000 0.451 230 N N -0.640 118.080 118.700 0.033 0.000 2.236 230 N HA 0.034 4.776 4.740 0.003 0.000 0.196 230 N C 0.537 176.043 175.510 -0.006 0.000 1.114 230 N CA 0.821 53.882 53.050 0.020 0.000 0.859 230 N CB 1.535 40.041 38.487 0.031 0.000 0.982 230 N HN 0.328 nan 8.380 nan 0.000 0.493 231 G N 1.618 110.413 108.800 -0.008 0.000 2.149 231 G HA2 -0.247 3.716 3.960 0.003 0.000 0.235 231 G HA3 -0.247 3.716 3.960 0.003 0.000 0.235 231 G C -0.133 174.732 174.900 -0.059 0.000 1.018 231 G CA -0.243 44.841 45.100 -0.027 0.000 0.728 231 G HN 0.272 nan 8.290 nan 0.000 0.508 232 L N 0.391 121.577 121.223 -0.062 0.000 2.490 232 L HA 0.588 4.930 4.340 0.003 0.000 0.274 232 L C 0.569 177.384 176.870 -0.091 0.000 1.201 232 L CA 0.210 54.980 54.840 -0.117 0.000 0.869 232 L CB 0.494 42.464 42.059 -0.149 0.000 1.123 232 L HN 0.215 nan 8.230 nan 0.000 0.484 233 L N 4.157 125.303 121.223 -0.127 0.000 2.329 233 L HA 0.471 4.814 4.340 0.003 0.000 0.279 233 L C 0.556 177.486 176.870 0.100 0.000 1.014 233 L CA -0.836 53.982 54.840 -0.036 0.000 0.814 233 L CB 1.629 43.577 42.059 -0.185 0.000 1.257 233 L HN 0.743 nan 8.230 nan 0.000 0.424 234 T N -1.395 113.237 114.554 0.129 0.000 2.813 234 T HA 0.114 4.466 4.350 0.003 0.000 0.297 234 T C 0.513 175.306 174.700 0.156 0.000 1.036 234 T CA -0.407 61.772 62.100 0.131 0.000 1.044 234 T CB 0.795 69.714 68.868 0.085 0.000 0.993 234 T HN 0.679 nan 8.240 nan 0.000 0.535 235 E N 0.209 120.441 120.200 0.053 0.000 2.476 235 E HA -0.182 4.170 4.350 0.003 0.000 0.251 235 E C -0.711 175.737 176.600 -0.253 0.000 1.130 235 E CA 0.922 57.280 56.400 -0.070 0.000 0.736 235 E CB -2.123 27.517 29.700 -0.101 0.000 1.298 235 E HN 0.918 nan 8.360 nan 0.000 0.400 236 H N -0.567 118.493 119.070 -0.015 0.000 2.622 236 H HA 0.449 5.007 4.556 0.003 0.000 0.363 236 H C 0.272 175.581 175.328 -0.033 0.000 1.151 236 H CA -0.672 55.358 56.048 -0.031 0.000 1.184 236 H CB 1.063 30.793 29.762 -0.053 0.000 1.643 236 H HN -0.019 nan 8.280 nan 0.000 0.531 237 N N 1.182 119.930 118.700 0.081 0.000 2.525 237 N HA 0.234 4.976 4.740 0.003 0.000 0.271 237 N C -0.537 174.974 175.510 0.002 0.000 1.194 237 N CA -0.323 52.748 53.050 0.035 0.000 0.964 237 N CB 1.020 39.521 38.487 0.023 0.000 1.126 237 N HN 0.366 nan 8.380 nan 0.000 0.452 238 I N 1.845 122.395 120.570 -0.034 0.000 2.337 238 I HA 0.080 4.252 4.170 0.003 0.000 0.291 238 I C 0.390 176.472 176.117 -0.058 0.000 1.046 238 I CA -0.432 60.816 61.300 -0.085 0.000 1.324 238 I CB 0.489 38.401 38.000 -0.147 0.000 1.409 238 I HN 0.741 nan 8.210 nan 0.000 0.494 239 C N 3.767 123.034 119.300 -0.055 0.000 2.487 239 C HA 0.226 4.688 4.460 0.003 0.000 0.311 239 C C 0.825 175.791 174.990 -0.040 0.000 1.367 239 C CA -0.063 58.933 59.018 -0.037 0.000 1.865 239 C CB -0.500 27.223 27.740 -0.029 0.000 2.277 239 C HN 0.661 nan 8.230 nan 0.000 0.521 240 E N 0.148 120.317 120.200 -0.051 0.000 2.314 240 E HA 0.613 4.965 4.350 0.003 0.000 0.272 240 E C -1.538 175.029 176.600 -0.054 0.000 0.884 240 E CA -0.211 56.162 56.400 -0.045 0.000 0.753 240 E CB 2.286 31.963 29.700 -0.038 0.000 1.213 240 E HN 0.293 nan 8.360 nan 0.000 0.432 241 I N 2.275 122.819 120.570 -0.044 0.000 2.466 241 I HA 0.217 4.389 4.170 0.003 0.000 0.289 241 I C -0.429 175.670 176.117 -0.029 0.000 1.026 241 I CA -0.822 60.455 61.300 -0.039 0.000 1.078 241 I CB 1.458 39.438 38.000 -0.034 0.000 1.249 241 I HN 0.442 nan 8.210 nan 0.000 0.429 242 N N 4.922 123.604 118.700 -0.031 0.000 2.714 242 N HA -0.204 4.538 4.740 0.003 0.000 0.252 242 N C 0.992 176.488 175.510 -0.023 0.000 1.014 242 N CA 1.411 54.444 53.050 -0.027 0.000 0.735 242 N CB -0.895 37.579 38.487 -0.022 0.000 0.924 242 N HN 1.175 nan 8.380 nan 0.000 0.540 243 G N -1.019 107.766 108.800 -0.026 0.000 2.189 243 G HA2 -0.394 3.568 3.960 0.003 0.000 0.267 243 G HA3 -0.394 3.568 3.960 0.003 0.000 0.267 243 G C -0.043 174.846 174.900 -0.018 0.000 0.975 243 G CA 0.864 45.951 45.100 -0.022 0.000 0.644 243 G HN 0.741 nan 8.290 nan 0.000 0.537 244 Q N 0.371 120.160 119.800 -0.019 0.000 2.274 244 Q HA 0.448 4.790 4.340 0.003 0.000 0.256 244 Q C 0.198 176.187 176.000 -0.018 0.000 0.927 244 Q CA -0.838 54.956 55.803 -0.015 0.000 0.939 244 Q CB 0.470 29.201 28.738 -0.012 0.000 1.201 244 Q HN 0.246 nan 8.270 nan 0.000 0.426 245 N N 2.864 121.555 118.700 -0.014 0.000 2.468 245 N HA -0.010 4.732 4.740 0.003 0.000 0.265 245 N C -0.033 175.469 175.510 -0.013 0.000 1.199 245 N CA 0.115 53.157 53.050 -0.015 0.000 0.928 245 N CB 1.240 39.721 38.487 -0.010 0.000 1.059 245 N HN 0.496 nan 8.380 nan 0.000 0.467 246 V N 1.954 121.857 119.914 -0.018 0.000 3.276 246 V HA 0.420 4.542 4.120 0.003 0.000 0.319 246 V C 0.733 176.821 176.094 -0.010 0.000 1.427 246 V CA -0.414 61.876 62.300 -0.016 0.000 1.102 246 V CB -0.795 31.009 31.823 -0.031 0.000 1.020 246 V HN 0.452 nan 8.190 nan 0.000 0.456 247 I N 2.740 123.306 120.570 -0.008 0.000 2.648 247 I HA 0.490 4.662 4.170 0.003 0.000 0.284 247 I C 1.625 177.746 176.117 0.007 0.000 1.153 247 I CA 1.550 62.849 61.300 -0.001 0.000 1.426 247 I CB 0.584 38.583 38.000 -0.001 0.000 1.381 247 I HN 0.488 nan 8.210 nan 0.000 0.571 248 G N 5.152 113.960 108.800 0.015 0.000 2.253 248 G HA2 -0.244 3.718 3.960 0.003 0.000 0.251 248 G HA3 -0.244 3.718 3.960 0.003 0.000 0.251 248 G C 0.246 175.161 174.900 0.025 0.000 0.998 248 G CA -0.414 44.697 45.100 0.019 0.000 0.621 248 G HN 0.455 nan 8.290 nan 0.000 0.524 249 L N 1.617 122.856 121.223 0.026 0.000 2.436 249 L HA 0.394 4.736 4.340 0.003 0.000 0.265 249 L C 1.366 178.269 176.870 0.054 0.000 1.168 249 L CA -0.519 54.341 54.840 0.034 0.000 0.815 249 L CB 0.622 42.699 42.059 0.029 0.000 1.109 249 L HN 0.405 nan 8.230 nan 0.000 0.462 250 K N 0.256 120.691 120.400 0.058 0.000 2.168 250 K HA 0.118 4.440 4.320 0.003 0.000 0.258 250 K C -0.138 176.533 176.600 0.118 0.000 1.010 250 K CA -0.807 55.525 56.287 0.075 0.000 0.929 250 K CB 0.832 33.365 32.500 0.055 0.000 0.998 250 K HN 0.364 nan 8.250 nan 0.000 0.479 251 D N 0.952 121.443 120.400 0.151 0.000 2.123 251 D HA -0.177 4.465 4.640 0.003 0.000 0.196 251 D C 2.011 178.448 176.300 0.230 0.000 0.992 251 D CA 2.072 56.231 54.000 0.265 0.000 0.833 251 D CB -0.285 40.606 40.800 0.152 0.000 0.954 251 D HN 0.713 nan 8.370 nan 0.000 0.455 252 S N -0.115 115.655 115.700 0.117 0.000 2.399 252 S HA -0.181 4.291 4.470 0.003 0.000 0.231 252 S C 1.893 176.551 174.600 0.096 0.000 1.022 252 S CA 0.852 59.106 58.200 0.089 0.000 0.983 252 S CB -0.317 62.912 63.200 0.048 0.000 0.803 252 S HN 0.283 nan 8.310 nan 0.000 0.480 253 Q N 0.646 120.500 119.800 0.090 0.000 2.083 253 Q HA 0.177 4.519 4.340 0.003 0.000 0.198 253 Q C 2.214 178.260 176.000 0.076 0.000 0.969 253 Q CA 1.369 57.213 55.803 0.069 0.000 0.838 253 Q CB -0.350 28.418 28.738 0.050 0.000 0.900 253 Q HN 0.592 nan 8.270 nan 0.000 0.436 254 I N 0.634 121.267 120.570 0.104 0.000 2.226 254 I HA -0.293 3.879 4.170 0.003 0.000 0.245 254 I C 2.363 178.549 176.117 0.116 0.000 1.100 254 I CA 1.053 62.390 61.300 0.062 0.000 1.374 254 I CB -0.361 37.636 38.000 -0.005 0.000 1.057 254 I HN 0.172 nan 8.210 nan 0.000 0.413 255 A N 0.183 123.163 122.820 0.267 0.000 1.933 255 A HA -0.255 4.067 4.320 0.003 0.000 0.218 255 A C 1.884 179.541 177.584 0.123 0.000 1.175 255 A CA 2.204 54.397 52.037 0.260 0.000 0.628 255 A CB -0.668 18.474 19.000 0.238 0.000 0.814 255 A HN 0.361 nan 8.150 nan 0.000 0.444 256 D N -0.299 120.155 120.400 0.089 0.000 2.117 256 D HA -0.071 4.571 4.640 0.003 0.000 0.198 256 D C 1.736 178.059 176.300 0.038 0.000 0.982 256 D CA 1.111 55.142 54.000 0.053 0.000 0.828 256 D CB -0.170 40.656 40.800 0.042 0.000 0.967 256 D HN 0.488 nan 8.370 nan 0.000 0.464 257 I N 0.117 120.709 120.570 0.037 0.000 2.286 257 I HA -0.234 3.938 4.170 0.003 0.000 0.248 257 I C 1.983 178.112 176.117 0.019 0.000 1.115 257 I CA 0.730 62.042 61.300 0.020 0.000 1.392 257 I CB -0.076 37.931 38.000 0.011 0.000 1.065 257 I HN 0.069 nan 8.210 nan 0.000 0.418 258 L N -0.368 120.874 121.223 0.032 0.000 2.044 258 L HA -0.187 4.155 4.340 0.003 0.000 0.205 258 L C 2.726 179.610 176.870 0.023 0.000 1.075 258 L CA 1.508 56.368 54.840 0.034 0.000 0.747 258 L CB -0.574 41.516 42.059 0.051 0.000 0.903 258 L HN 0.229 nan 8.230 nan 0.000 0.435 259 S N -0.685 115.031 115.700 0.026 0.000 2.402 259 S HA -0.170 4.302 4.470 0.003 0.000 0.229 259 S C 2.013 176.610 174.600 -0.004 0.000 1.021 259 S CA 1.807 60.010 58.200 0.005 0.000 0.974 259 S CB -0.339 62.871 63.200 0.017 0.000 0.800 259 S HN 0.606 nan 8.310 nan 0.000 0.484 260 T N -1.077 113.479 114.554 0.004 0.000 3.067 260 T HA 0.207 4.559 4.350 0.003 0.000 0.257 260 T C 1.041 175.740 174.700 -0.002 0.000 1.105 260 T CA 0.570 62.670 62.100 0.001 0.000 1.104 260 T CB -0.453 68.418 68.868 0.005 0.000 0.925 260 T HN 0.291 nan 8.240 nan 0.000 0.498 261 S N 0.853 116.553 115.700 -0.001 0.000 2.566 261 S HA 0.466 4.938 4.470 0.003 0.000 0.280 261 S C 1.101 175.696 174.600 -0.008 0.000 1.343 261 S CA -0.217 57.980 58.200 -0.005 0.000 1.036 261 S CB -0.032 63.166 63.200 -0.003 0.000 0.866 261 S HN 0.667 nan 8.310 nan 0.000 0.526 262 G N 2.161 110.956 108.800 -0.008 0.000 2.525 262 G HA2 0.218 4.181 3.960 0.003 0.000 0.276 262 G HA3 0.218 4.181 3.960 0.003 0.000 0.276 262 G C 1.023 175.920 174.900 -0.006 0.000 1.388 262 G CA 0.152 45.249 45.100 -0.005 0.000 1.050 262 G HN 0.761 nan 8.290 nan 0.000 0.520 263 T N -0.570 113.988 114.554 0.007 0.000 2.788 263 T HA -0.076 4.276 4.350 0.003 0.000 0.268 263 T C 1.152 175.849 174.700 -0.005 0.000 1.044 263 T CA 0.794 62.908 62.100 0.023 0.000 1.139 263 T CB -0.109 68.795 68.868 0.060 0.000 0.867 263 T HN 0.127 nan 8.240 nan 0.000 0.454 264 V N 2.675 122.564 119.914 -0.042 0.000 2.432 264 V HA 0.358 4.481 4.120 0.003 0.000 0.275 264 V C -0.214 175.807 176.094 -0.121 0.000 1.043 264 V CA -0.616 61.579 62.300 -0.174 0.000 0.925 264 V CB 1.363 33.096 31.823 -0.149 0.000 0.985 264 V HN 0.055 nan 8.190 nan 0.000 0.466 265 V N 4.391 124.222 119.914 -0.139 0.000 2.407 265 V HA 0.515 4.638 4.120 0.003 0.000 0.291 265 V C 0.230 176.274 176.094 -0.083 0.000 1.018 265 V CA -0.465 61.794 62.300 -0.069 0.000 0.842 265 V CB 1.964 33.783 31.823 -0.006 0.000 0.996 265 V HN 0.996 nan 8.190 nan 0.000 0.426 266 T N 3.683 118.196 114.554 -0.068 0.000 2.794 266 T HA 0.821 5.173 4.350 0.003 0.000 0.280 266 T C -0.705 173.958 174.700 -0.062 0.000 0.987 266 T CA -0.496 61.562 62.100 -0.069 0.000 0.993 266 T CB 1.207 70.038 68.868 -0.062 0.000 0.939 266 T HN 0.381 nan 8.240 nan 0.000 0.449 267 I N 2.657 123.179 120.570 -0.080 0.000 2.498 267 I HA 0.341 4.513 4.170 0.003 0.000 0.290 267 I C 0.024 176.078 176.117 -0.105 0.000 1.032 267 I CA -0.938 60.302 61.300 -0.100 0.000 1.073 267 I CB 2.520 40.430 38.000 -0.149 0.000 1.251 267 I HN 0.642 nan 8.210 nan 0.000 0.426 268 T N 6.870 121.370 114.554 -0.091 0.000 2.799 268 T HA 0.635 4.987 4.350 0.003 0.000 0.286 268 T C -0.161 174.482 174.700 -0.094 0.000 0.973 268 T CA -0.332 61.718 62.100 -0.084 0.000 1.035 268 T CB 0.962 69.794 68.868 -0.060 0.000 0.932 268 T HN 0.488 nan 8.240 nan 0.000 0.469 269 I N 1.147 121.655 120.570 -0.104 0.000 2.892 269 I HA 0.926 5.098 4.170 0.003 0.000 0.306 269 I C -0.858 175.228 176.117 -0.052 0.000 1.078 269 I CA -1.621 59.624 61.300 -0.091 0.000 1.032 269 I CB 2.220 40.130 38.000 -0.149 0.000 1.229 269 I HN 0.707 nan 8.210 nan 0.000 0.435 270 M N 0.000 119.620 119.600 0.033 0.000 0.000 270 M HA 0.000 4.482 4.480 0.003 0.000 0.000 270 M CA 0.000 55.357 55.300 0.095 0.000 0.000 270 M CB 0.000 32.624 32.600 0.040 0.000 0.000 270 M HN 0.000 nan 8.290 nan 0.000 0.000