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 1rjl_1_C DATA FIRST_RESID 202 DATA SEQUENCE TVEIKEGTVT LKREIEKDGK VKVFLNDTAG SNKKTGKWED STSTLTISAD DATA SEQUENCE SKKTKDLVFL TDGTITVQQY NTAGTSLEGS ASEIKNLSEL KNALK 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 202 T HA 0.000 nan 4.350 nan 0.000 0.228 202 T C 0.000 174.684 174.700 -0.027 0.000 1.109 202 T CA 0.000 62.077 62.100 -0.038 0.000 1.349 202 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 203 V N 1.001 120.894 119.914 -0.034 0.000 2.735 203 V HA 0.864 4.985 4.120 0.000 0.000 0.310 203 V C -1.058 175.027 176.094 -0.016 0.000 1.061 203 V CA -0.512 61.778 62.300 -0.017 0.000 0.913 203 V CB 1.703 33.522 31.823 -0.007 0.000 1.005 203 V HN 1.207 nan 8.190 nan 0.000 0.428 204 E N 5.890 126.089 120.200 -0.003 0.000 2.255 204 E HA 0.513 4.864 4.350 0.000 0.000 0.256 204 E C -1.377 175.231 176.600 0.012 0.000 0.887 204 E CA -0.554 55.848 56.400 0.003 0.000 0.782 204 E CB 1.485 31.186 29.700 0.003 0.000 1.214 204 E HN 0.755 nan 8.360 nan 0.000 0.417 205 I N 3.655 124.237 120.570 0.021 0.000 2.437 205 I HA 0.396 4.566 4.170 0.000 0.000 0.298 205 I C -0.160 175.972 176.117 0.026 0.000 0.984 205 I CA -0.788 60.528 61.300 0.027 0.000 1.214 205 I CB 1.589 39.614 38.000 0.040 0.000 1.365 205 I HN 0.338 nan 8.210 nan 0.000 0.469 206 K N 4.083 124.496 120.400 0.022 0.000 2.443 206 K HA 0.507 4.827 4.320 0.000 0.000 0.252 206 K C -1.196 175.417 176.600 0.020 0.000 0.933 206 K CA -0.734 55.566 56.287 0.020 0.000 0.792 206 K CB 2.444 34.953 32.500 0.014 0.000 1.185 206 K HN 0.324 nan 8.250 nan 0.000 0.425 207 E N 1.681 121.894 120.200 0.022 0.000 2.316 207 E HA 0.385 4.735 4.350 0.000 0.000 0.254 207 E C 0.240 176.852 176.600 0.019 0.000 0.902 207 E CA 0.395 56.808 56.400 0.021 0.000 0.801 207 E CB 1.083 30.798 29.700 0.025 0.000 1.270 207 E HN 0.724 nan 8.360 nan 0.000 0.414 208 G N 3.336 112.145 108.800 0.015 0.000 2.596 208 G HA2 -0.386 3.574 3.960 0.000 0.000 0.304 208 G HA3 -0.386 3.574 3.960 0.000 0.000 0.304 208 G C 0.848 175.755 174.900 0.012 0.000 1.189 208 G CA 0.844 45.952 45.100 0.013 0.000 0.986 208 G HN 1.075 nan 8.290 nan 0.000 0.548 209 T N -1.565 112.996 114.554 0.013 0.000 3.176 209 T HA 0.574 4.924 4.350 0.000 0.000 0.263 209 T C 0.295 175.004 174.700 0.014 0.000 1.021 209 T CA 0.678 62.784 62.100 0.011 0.000 0.905 209 T CB 0.334 69.208 68.868 0.009 0.000 1.057 209 T HN 1.000 nan 8.240 nan 0.000 0.558 210 V N 2.160 122.085 119.914 0.019 0.000 2.370 210 V HA 0.479 4.599 4.120 0.000 0.000 0.279 210 V C -0.023 176.087 176.094 0.027 0.000 1.029 210 V CA -0.543 61.773 62.300 0.026 0.000 0.870 210 V CB 1.347 33.190 31.823 0.033 0.000 0.984 210 V HN 0.429 nan 8.190 nan 0.000 0.451 211 T N 6.503 121.074 114.554 0.027 0.000 2.791 211 T HA 0.533 4.883 4.350 0.000 0.000 0.288 211 T C -0.645 174.077 174.700 0.037 0.000 0.999 211 T CA -0.252 61.864 62.100 0.026 0.000 0.952 211 T CB 1.196 70.074 68.868 0.016 0.000 0.938 211 T HN 0.400 nan 8.240 nan 0.000 0.444 212 L N 4.417 125.664 121.223 0.039 0.000 2.280 212 L HA 0.541 4.881 4.340 0.000 0.000 0.287 212 L C -0.604 176.273 176.870 0.012 0.000 1.023 212 L CA -0.244 54.620 54.840 0.042 0.000 0.819 212 L CB 0.511 42.613 42.059 0.071 0.000 1.212 212 L HN 0.441 nan 8.230 nan 0.000 0.420 213 K N 5.681 126.077 120.400 -0.008 0.000 2.358 213 K HA 0.520 4.840 4.320 0.000 0.000 0.260 213 K C -0.867 175.621 176.600 -0.188 0.000 0.956 213 K CA -0.695 55.568 56.287 -0.040 0.000 0.834 213 K CB 2.169 34.694 32.500 0.042 0.000 1.102 213 K HN 0.496 nan 8.250 nan 0.000 0.431 214 R N 3.194 123.568 120.500 -0.211 0.000 2.480 214 R HA 0.173 4.513 4.340 0.000 0.000 0.306 214 R C -1.249 174.903 176.300 -0.247 0.000 0.958 214 R CA -0.439 55.448 56.100 -0.355 0.000 0.861 214 R CB 1.204 31.309 30.300 -0.326 0.000 1.171 214 R HN 0.849 nan 8.270 nan 0.000 0.445 215 E N 4.417 124.435 120.200 -0.303 0.000 2.308 215 E HA 0.304 4.654 4.350 0.000 0.000 0.275 215 E C -1.220 175.266 176.600 -0.189 0.000 0.890 215 E CA -0.942 55.344 56.400 -0.190 0.000 0.754 215 E CB 1.622 31.241 29.700 -0.134 0.000 1.207 215 E HN 0.271 nan 8.360 nan 0.000 0.426 216 I N 2.228 122.729 120.570 -0.115 0.000 2.385 216 I HA 0.067 4.237 4.170 0.000 0.000 0.294 216 I C 0.973 177.054 176.117 -0.059 0.000 0.988 216 I CA -0.513 60.736 61.300 -0.084 0.000 1.265 216 I CB 1.438 39.409 38.000 -0.048 0.000 1.388 216 I HN 0.678 nan 8.210 nan 0.000 0.480 217 E N 5.765 125.936 120.200 -0.049 0.000 2.301 217 E HA 0.070 4.420 4.350 0.000 0.000 0.195 217 E C 0.130 176.720 176.600 -0.016 0.000 1.171 217 E CA -0.139 56.244 56.400 -0.029 0.000 1.142 217 E CB -0.319 29.369 29.700 -0.021 0.000 1.218 217 E HN 0.569 nan 8.360 nan 0.000 0.448 218 K N 0.345 120.735 120.400 -0.017 0.000 3.290 218 K HA -0.261 4.059 4.320 0.000 0.000 0.309 218 K C 0.795 177.393 176.600 -0.003 0.000 1.207 218 K CA 1.735 58.017 56.287 -0.009 0.000 0.939 218 K CB -0.948 31.547 32.500 -0.007 0.000 1.230 218 K HN 0.597 nan 8.250 nan 0.000 0.428 219 D N -0.047 120.352 120.400 -0.002 0.000 2.363 219 D HA 0.097 4.737 4.640 0.000 0.000 0.214 219 D C 0.705 177.008 176.300 0.006 0.000 1.093 219 D CA 0.829 54.831 54.000 0.003 0.000 0.837 219 D CB 0.370 41.173 40.800 0.004 0.000 0.948 219 D HN 0.334 nan 8.370 nan 0.000 0.507 220 G N 1.183 109.986 108.800 0.005 0.000 2.742 220 G HA2 -0.180 3.780 3.960 0.000 0.000 0.257 220 G HA3 -0.180 3.780 3.960 0.000 0.000 0.257 220 G C -0.542 174.368 174.900 0.015 0.000 1.143 220 G CA -0.403 44.703 45.100 0.010 0.000 1.064 220 G HN 0.335 nan 8.290 nan 0.000 0.529 221 K N 0.110 120.515 120.400 0.008 0.000 2.729 221 K HA 0.433 4.753 4.320 0.000 0.000 0.269 221 K C -0.143 176.448 176.600 -0.016 0.000 1.065 221 K CA -0.838 55.458 56.287 0.016 0.000 1.000 221 K CB 2.408 34.919 32.500 0.017 0.000 1.283 221 K HN 0.167 nan 8.250 nan 0.000 0.491 222 V N 3.095 123.008 119.914 -0.001 0.000 2.644 222 V HA 0.424 4.544 4.120 0.000 0.000 0.295 222 V C -0.221 175.756 176.094 -0.195 0.000 1.053 222 V CA -0.426 61.814 62.300 -0.099 0.000 0.987 222 V CB 1.185 32.976 31.823 -0.053 0.000 1.006 222 V HN 0.714 nan 8.190 nan 0.000 0.472 223 K N 2.698 122.760 120.400 -0.564 0.000 2.656 223 K HA 0.644 4.964 4.320 0.000 0.000 0.253 223 K C -1.803 173.880 176.600 -1.529 0.000 1.002 223 K CA -0.680 54.947 56.287 -1.100 0.000 0.880 223 K CB 1.658 33.706 32.500 -0.753 0.000 1.232 223 K HN 0.262 nan 8.250 nan 0.000 0.456 224 V N 3.957 122.586 119.914 -2.142 0.000 2.509 224 V HA 0.465 4.585 4.120 0.000 0.000 0.284 224 V C -0.549 174.918 176.094 -1.046 0.000 1.047 224 V CA -0.288 61.124 62.300 -1.480 0.000 0.952 224 V CB 0.379 31.288 31.823 -1.523 0.000 0.988 224 V HN 0.639 nan 8.190 nan 0.000 0.469 225 F N 4.283 123.991 119.950 -0.404 0.000 2.532 225 F HA 0.684 5.211 4.527 0.000 0.000 0.321 225 F C -0.352 175.376 175.800 -0.120 0.000 1.089 225 F CA -0.926 56.948 58.000 -0.210 0.000 0.926 225 F CB 2.068 40.968 39.000 -0.168 0.000 1.168 225 F HN 0.295 nan 8.300 nan 0.000 0.459 226 L N 4.206 125.529 121.223 0.166 0.000 2.385 226 L HA 0.511 4.851 4.340 0.000 0.000 0.273 226 L C -1.147 175.766 176.870 0.071 0.000 0.990 226 L CA -0.336 54.565 54.840 0.102 0.000 0.821 226 L CB 1.677 43.802 42.059 0.111 0.000 1.279 226 L HN 0.659 nan 8.230 nan 0.000 0.412 227 N N 2.495 121.223 118.700 0.046 0.000 2.287 227 N HA 0.363 5.103 4.740 0.000 0.000 0.289 227 N C -2.160 173.363 175.510 0.020 0.000 1.066 227 N CA -0.325 52.737 53.050 0.021 0.000 0.841 227 N CB 2.385 40.870 38.487 -0.004 0.000 1.599 227 N HN 0.640 nan 8.380 nan 0.000 0.476 228 D N 0.823 121.232 120.400 0.015 0.000 2.787 228 D HA 0.292 4.932 4.640 0.000 0.000 0.246 228 D C 0.848 177.152 176.300 0.007 0.000 1.150 228 D CA -0.354 53.655 54.000 0.015 0.000 0.864 228 D CB 1.839 42.652 40.800 0.021 0.000 1.481 228 D HN 0.546 nan 8.370 nan 0.000 0.509 229 T N 0.349 114.906 114.554 0.005 0.000 3.067 229 T HA 0.340 4.690 4.350 0.000 0.000 0.257 229 T C 1.133 175.835 174.700 0.002 0.000 1.105 229 T CA 0.188 62.289 62.100 0.001 0.000 1.104 229 T CB -0.040 68.828 68.868 -0.000 0.000 0.925 229 T HN 0.443 nan 8.240 nan 0.000 0.498 230 A N 0.894 123.717 122.820 0.005 0.000 2.507 230 A HA 0.551 4.871 4.320 0.000 0.000 0.235 230 A C 1.574 179.160 177.584 0.004 0.000 1.070 230 A CA 0.105 52.145 52.037 0.005 0.000 0.768 230 A CB -0.221 18.784 19.000 0.008 0.000 1.011 230 A HN 0.491 nan 8.150 nan 0.000 0.502 231 G N -0.566 108.236 108.800 0.003 0.000 3.126 231 G HA2 0.395 4.355 3.960 0.000 0.000 0.224 231 G HA3 0.395 4.355 3.960 0.000 0.000 0.224 231 G C 0.347 175.248 174.900 0.003 0.000 1.142 231 G CA 0.886 45.987 45.100 0.002 0.000 0.759 231 G HN 0.905 nan 8.290 nan 0.000 0.550 232 S N -0.241 115.461 115.700 0.004 0.000 2.540 232 S HA 0.421 4.891 4.470 0.000 0.000 0.275 232 S C 0.100 174.704 174.600 0.007 0.000 1.123 232 S CA -0.378 57.825 58.200 0.005 0.000 0.907 232 S CB 1.046 64.249 63.200 0.004 0.000 1.081 232 S HN 0.292 nan 8.310 nan 0.000 0.476 233 N N 1.894 120.598 118.700 0.007 0.000 2.725 233 N HA -0.204 4.537 4.740 0.000 0.000 0.249 233 N C -0.434 175.084 175.510 0.012 0.000 1.103 233 N CA 1.634 54.689 53.050 0.009 0.000 0.707 233 N CB -1.152 37.341 38.487 0.010 0.000 1.043 233 N HN 0.801 nan 8.380 nan 0.000 0.553 234 K N -0.293 120.113 120.400 0.011 0.000 2.270 234 K HA 0.352 4.672 4.320 0.000 0.000 0.276 234 K C -0.175 176.436 176.600 0.018 0.000 1.023 234 K CA -0.458 55.837 56.287 0.014 0.000 0.955 234 K CB 0.884 33.390 32.500 0.011 0.000 0.975 234 K HN -0.069 nan 8.250 nan 0.000 0.471 235 K N 1.304 121.719 120.400 0.025 0.000 2.098 235 K HA 0.319 4.639 4.320 0.000 0.000 0.261 235 K C -0.591 176.031 176.600 0.038 0.000 0.987 235 K CA -0.312 55.996 56.287 0.034 0.000 0.916 235 K CB 1.811 34.338 32.500 0.045 0.000 1.039 235 K HN 0.925 nan 8.250 nan 0.000 0.455 236 T N -2.213 112.368 114.554 0.046 0.000 2.868 236 T HA 0.798 5.148 4.350 0.000 0.000 0.306 236 T C -0.315 174.432 174.700 0.078 0.000 1.224 236 T CA -1.159 60.972 62.100 0.053 0.000 1.012 236 T CB 1.905 70.795 68.868 0.038 0.000 1.221 236 T HN 0.489 nan 8.240 nan 0.000 0.499 237 G N 0.377 109.239 108.800 0.102 0.000 2.638 237 G HA2 0.596 4.557 3.960 0.000 0.000 0.302 237 G HA3 0.596 4.557 3.960 0.000 0.000 0.302 237 G C -1.596 173.405 174.900 0.167 0.000 1.365 237 G CA -0.968 44.218 45.100 0.144 0.000 0.987 237 G HN 0.725 nan 8.290 nan 0.000 0.495 238 K N 1.589 122.092 120.400 0.172 0.000 2.307 238 K HA 0.381 4.701 4.320 0.000 0.000 0.263 238 K C -0.955 175.789 176.600 0.240 0.000 0.973 238 K CA -1.107 55.283 56.287 0.172 0.000 0.846 238 K CB 0.855 33.414 32.500 0.100 0.000 1.100 238 K HN 0.541 nan 8.250 nan 0.000 0.438 239 W N 5.199 126.536 121.300 0.061 0.000 2.361 239 W HA 0.316 4.976 4.660 0.000 0.000 0.309 239 W C -0.868 175.668 176.519 0.028 0.000 1.122 239 W CA -0.591 56.774 57.345 0.034 0.000 1.208 239 W CB 1.406 30.858 29.460 -0.012 0.000 1.246 239 W HN 0.635 nan 8.180 nan 0.000 0.490 240 E N 4.703 124.456 120.200 -0.745 0.000 2.267 240 E HA 0.019 4.369 4.350 0.000 0.000 0.241 240 E C 1.221 177.227 176.600 -0.991 0.000 0.950 240 E CA -0.189 55.829 56.400 -0.637 0.000 0.776 240 E CB 0.235 29.728 29.700 -0.345 0.000 1.207 240 E HN 0.476 nan 8.360 nan 0.000 0.436 241 D N 1.544 121.399 120.400 -0.907 0.000 2.271 241 D HA -0.187 4.453 4.640 0.000 0.000 0.207 241 D C 0.699 176.847 176.300 -0.254 0.000 0.983 241 D CA 0.706 54.424 54.000 -0.470 0.000 0.878 241 D CB 0.130 40.949 40.800 0.030 0.000 0.920 241 D HN 0.257 nan 8.370 nan 0.000 0.479 242 S N -0.423 115.135 115.700 -0.237 0.000 2.447 242 S HA -0.077 4.393 4.470 0.000 0.000 0.233 242 S C 1.783 176.301 174.600 -0.136 0.000 1.006 242 S CA 1.582 59.699 58.200 -0.137 0.000 0.957 242 S CB -0.053 63.081 63.200 -0.109 0.000 0.773 242 S HN 0.691 nan 8.310 nan 0.000 0.507 243 T N -3.012 111.415 114.554 -0.212 0.000 3.087 243 T HA 0.304 4.654 4.350 0.000 0.000 0.283 243 T C 0.349 174.939 174.700 -0.184 0.000 0.956 243 T CA 0.139 62.146 62.100 -0.156 0.000 0.894 243 T CB 0.086 68.875 68.868 -0.132 0.000 1.160 243 T HN -0.001 nan 8.240 nan 0.000 0.532 244 S N 1.227 116.711 115.700 -0.360 0.000 3.631 244 S HA -0.132 4.339 4.470 0.000 0.000 0.366 244 S C 0.102 174.537 174.600 -0.276 0.000 0.993 244 S CA 0.857 58.832 58.200 -0.376 0.000 1.167 244 S CB -1.934 61.361 63.200 0.159 0.000 0.909 244 S HN 0.824 nan 8.310 nan 0.000 0.478 245 T N 1.688 115.921 114.554 -0.535 0.000 2.807 245 T HA 0.614 4.964 4.350 0.000 0.000 0.279 245 T C -0.390 174.291 174.700 -0.032 0.000 0.993 245 T CA -0.544 61.486 62.100 -0.117 0.000 0.970 245 T CB 1.559 70.373 68.868 -0.090 0.000 0.950 245 T HN 0.282 nan 8.240 nan 0.000 0.441 246 L N 3.696 125.152 121.223 0.388 0.000 2.298 246 L HA 0.561 4.902 4.340 0.000 0.000 0.284 246 L C -0.251 176.800 176.870 0.302 0.000 1.013 246 L CA 0.041 55.176 54.840 0.492 0.000 0.824 246 L CB 1.277 43.756 42.059 0.700 0.000 1.221 246 L HN 0.562 nan 8.230 nan 0.000 0.418 247 T N 6.643 121.335 114.554 0.230 0.000 2.749 247 T HA 0.526 4.876 4.350 0.000 0.000 0.287 247 T C 0.160 174.960 174.700 0.166 0.000 0.970 247 T CA -0.080 62.139 62.100 0.199 0.000 0.980 247 T CB 0.324 69.289 68.868 0.163 0.000 0.924 247 T HN 0.408 nan 8.240 nan 0.000 0.456 248 I N 2.619 123.288 120.570 0.164 0.000 2.396 248 I HA 0.360 4.530 4.170 0.000 0.000 0.292 248 I C 0.447 176.605 176.117 0.068 0.000 0.999 248 I CA -0.281 61.091 61.300 0.120 0.000 1.310 248 I CB 1.343 39.418 38.000 0.124 0.000 1.404 248 I HN 0.503 nan 8.210 nan 0.000 0.496 249 S N 4.143 119.867 115.700 0.040 0.000 2.521 249 S HA 0.697 5.167 4.470 0.000 0.000 0.295 249 S C -0.481 174.127 174.600 0.013 0.000 1.098 249 S CA -0.632 57.568 58.200 0.000 0.000 0.999 249 S CB 1.958 65.146 63.200 -0.020 0.000 1.034 249 S HN 0.685 nan 8.310 nan 0.000 0.483 250 A N 2.315 125.138 122.820 0.005 0.000 2.256 250 A HA 0.619 4.939 4.320 0.000 0.000 0.317 250 A C -0.209 177.376 177.584 0.001 0.000 1.318 250 A CA -0.409 51.634 52.037 0.010 0.000 0.894 250 A CB -0.161 18.848 19.000 0.015 0.000 1.165 250 A HN 0.824 nan 8.150 nan 0.000 0.525 251 D N 1.798 122.200 120.400 0.003 0.000 2.689 251 D HA -0.167 4.473 4.640 0.000 0.000 0.237 251 D C 0.760 177.056 176.300 -0.008 0.000 1.148 251 D CA 1.779 55.779 54.000 -0.001 0.000 0.656 251 D CB -1.368 39.432 40.800 -0.000 0.000 1.050 251 D HN 0.892 nan 8.370 nan 0.000 0.426 252 S N -2.285 113.409 115.700 -0.010 0.000 2.929 252 S HA -0.294 4.176 4.470 0.000 0.000 0.271 252 S C 0.506 175.083 174.600 -0.038 0.000 1.295 252 S CA 1.602 59.791 58.200 -0.019 0.000 1.277 252 S CB -0.649 62.542 63.200 -0.015 0.000 1.557 252 S HN 0.661 nan 8.310 nan 0.000 0.666 253 K N 1.881 122.256 120.400 -0.042 0.000 2.235 253 K HA 0.341 4.662 4.320 0.000 0.000 0.266 253 K C -0.284 176.254 176.600 -0.102 0.000 0.980 253 K CA -0.684 55.562 56.287 -0.068 0.000 0.849 253 K CB 0.642 33.116 32.500 -0.043 0.000 1.098 253 K HN 0.134 nan 8.250 nan 0.000 0.445 254 K N 1.890 122.164 120.400 -0.209 0.000 2.485 254 K HA -0.036 4.285 4.320 0.000 0.000 0.277 254 K C 0.769 177.238 176.600 -0.218 0.000 0.990 254 K CA 0.596 56.664 56.287 -0.363 0.000 0.994 254 K CB 0.726 32.676 32.500 -0.917 0.000 0.906 254 K HN 0.834 nan 8.250 nan 0.000 0.488 255 T N -0.497 114.048 114.554 -0.015 0.000 3.340 255 T HA 0.125 4.475 4.350 0.000 0.000 0.272 255 T C -0.081 174.828 174.700 0.348 0.000 0.965 255 T CA -0.322 61.877 62.100 0.165 0.000 1.040 255 T CB 0.378 69.300 68.868 0.089 0.000 1.183 255 T HN 0.461 nan 8.240 nan 0.000 0.478 256 K N 0.702 121.293 120.400 0.318 0.000 2.508 256 K HA 0.649 4.969 4.320 0.000 0.000 0.260 256 K C -2.165 174.584 176.600 0.248 0.000 0.949 256 K CA -0.867 55.562 56.287 0.236 0.000 0.834 256 K CB 2.235 34.806 32.500 0.120 0.000 1.365 256 K HN -0.041 nan 8.250 nan 0.000 0.437 257 D N 1.628 122.099 120.400 0.119 0.000 2.278 257 D HA 0.364 5.004 4.640 0.000 0.000 0.245 257 D C -1.121 175.210 176.300 0.053 0.000 1.052 257 D CA -0.400 53.661 54.000 0.102 0.000 0.834 257 D CB 1.294 42.093 40.800 -0.001 0.000 1.194 257 D HN 0.140 nan 8.370 nan 0.000 0.481 258 L N 3.343 124.629 121.223 0.104 0.000 2.342 258 L HA 0.362 4.702 4.340 0.000 0.000 0.276 258 L C -0.570 176.335 176.870 0.057 0.000 0.997 258 L CA -0.800 54.045 54.840 0.009 0.000 0.838 258 L CB 1.517 43.612 42.059 0.060 0.000 1.224 258 L HN 0.120 nan 8.230 nan 0.000 0.416 259 V N 4.776 124.641 119.914 -0.082 0.000 2.318 259 V HA 0.311 4.431 4.120 0.000 0.000 0.271 259 V C -0.194 175.877 176.094 -0.038 0.000 1.030 259 V CA -0.346 61.969 62.300 0.026 0.000 0.844 259 V CB 0.818 32.635 31.823 -0.011 0.000 1.015 259 V HN 0.361 nan 8.190 nan 0.000 0.460 260 F N 6.302 126.354 119.950 0.170 0.000 2.384 260 F HA 0.396 4.923 4.527 0.000 0.000 0.359 260 F C 0.594 176.471 175.800 0.127 0.000 1.143 260 F CA -0.897 57.193 58.000 0.150 0.000 1.216 260 F CB 0.305 39.416 39.000 0.184 0.000 1.512 260 F HN 0.327 nan 8.300 nan 0.000 0.573 261 L N -0.919 120.413 121.223 0.181 0.000 2.475 261 L HA 0.394 4.734 4.340 0.000 0.000 0.250 261 L C 0.961 177.900 176.870 0.115 0.000 1.224 261 L CA -0.284 54.630 54.840 0.123 0.000 0.821 261 L CB -0.737 41.357 42.059 0.058 0.000 1.141 261 L HN 0.300 nan 8.230 nan 0.000 0.494 262 T N -0.681 113.921 114.554 0.080 0.000 2.904 262 T HA -0.142 4.208 4.350 0.000 0.000 0.267 262 T C 1.337 176.066 174.700 0.048 0.000 1.059 262 T CA 1.296 63.434 62.100 0.063 0.000 1.137 262 T CB -0.363 68.532 68.868 0.046 0.000 0.879 262 T HN 0.767 nan 8.240 nan 0.000 0.467 263 D N 0.869 121.292 120.400 0.038 0.000 2.362 263 D HA -0.098 4.542 4.640 0.000 0.000 0.215 263 D C 1.798 178.115 176.300 0.028 0.000 0.978 263 D CA 1.407 55.423 54.000 0.026 0.000 0.921 263 D CB -0.572 40.239 40.800 0.018 0.000 0.895 263 D HN 0.561 nan 8.370 nan 0.000 0.494 264 G N -1.095 107.731 108.800 0.043 0.000 2.317 264 G HA2 -0.288 3.672 3.960 0.000 0.000 0.227 264 G HA3 -0.288 3.672 3.960 0.000 0.000 0.227 264 G C 0.693 175.618 174.900 0.042 0.000 1.042 264 G CA 0.711 45.839 45.100 0.046 0.000 0.623 264 G HN 0.637 nan 8.290 nan 0.000 0.509 265 T N 0.081 114.648 114.554 0.021 0.000 2.726 265 T HA 0.662 5.012 4.350 0.000 0.000 0.294 265 T C 0.386 175.065 174.700 -0.034 0.000 1.013 265 T CA 0.220 62.317 62.100 -0.005 0.000 0.996 265 T CB 1.791 70.650 68.868 -0.015 0.000 1.016 265 T HN 0.728 nan 8.240 nan 0.000 0.529 266 I N 0.758 121.274 120.570 -0.089 0.000 2.686 266 I HA 0.476 4.646 4.170 0.000 0.000 0.295 266 I C -0.046 175.969 176.117 -0.169 0.000 1.114 266 I CA -1.030 60.148 61.300 -0.205 0.000 1.038 266 I CB 2.707 40.509 38.000 -0.330 0.000 1.238 266 I HN 0.950 nan 8.210 nan 0.000 0.420 267 T N 1.686 116.127 114.554 -0.188 0.000 2.916 267 T HA 0.784 5.134 4.350 0.000 0.000 0.292 267 T C -1.018 173.602 174.700 -0.133 0.000 1.055 267 T CA -0.926 61.098 62.100 -0.127 0.000 1.009 267 T CB 2.405 71.220 68.868 -0.088 0.000 1.118 267 T HN 0.372 nan 8.240 nan 0.000 0.497 268 V N 0.979 120.838 119.914 -0.092 0.000 2.808 268 V HA 0.722 4.842 4.120 0.000 0.000 0.308 268 V C -1.605 174.451 176.094 -0.063 0.000 1.099 268 V CA -0.478 61.779 62.300 -0.072 0.000 0.920 268 V CB 1.932 33.722 31.823 -0.056 0.000 1.014 268 V HN 1.187 nan 8.190 nan 0.000 0.425 269 Q N 4.001 123.759 119.800 -0.070 0.000 2.345 269 Q HA 0.557 4.897 4.340 0.000 0.000 0.275 269 Q C -1.419 174.512 176.000 -0.115 0.000 1.063 269 Q CA -0.641 55.103 55.803 -0.098 0.000 0.819 269 Q CB 2.533 31.190 28.738 -0.135 0.000 1.356 269 Q HN 0.799 nan 8.270 nan 0.000 0.418 270 Q N 1.690 121.434 119.800 -0.093 0.000 2.214 270 Q HA 0.326 4.666 4.340 0.000 0.000 0.251 270 Q C -1.152 174.783 176.000 -0.109 0.000 0.936 270 Q CA -0.514 55.262 55.803 -0.044 0.000 0.894 270 Q CB 1.356 30.101 28.738 0.012 0.000 1.252 270 Q HN 0.543 nan 8.270 nan 0.000 0.448 271 Y N 1.273 121.576 120.300 0.006 0.000 2.326 271 Y HA 0.028 4.578 4.550 0.000 0.000 0.324 271 Y C 0.955 176.858 175.900 0.004 0.000 1.291 271 Y CA -0.486 57.617 58.100 0.005 0.000 1.348 271 Y CB 0.607 39.072 38.460 0.008 0.000 1.294 271 Y HN 0.695 nan 8.280 nan 0.000 0.525 272 N N -1.052 117.751 118.700 0.171 0.000 2.288 272 N HA -0.068 4.672 4.740 0.000 0.000 0.237 272 N C 0.973 176.539 175.510 0.094 0.000 1.311 272 N CA 0.513 53.621 53.050 0.096 0.000 0.909 272 N CB -0.265 38.266 38.487 0.073 0.000 1.167 272 N HN 0.759 nan 8.380 nan 0.000 0.476 273 T N -4.144 110.445 114.554 0.058 0.000 2.881 273 T HA -0.099 4.251 4.350 0.000 0.000 0.270 273 T C 1.715 176.436 174.700 0.036 0.000 1.068 273 T CA 1.209 63.335 62.100 0.044 0.000 1.131 273 T CB -0.702 68.184 68.868 0.029 0.000 0.871 273 T HN 0.655 nan 8.240 nan 0.000 0.479 274 A N 1.271 124.114 122.820 0.038 0.000 2.066 274 A HA 0.464 4.785 4.320 0.000 0.000 0.218 274 A C 2.188 179.781 177.584 0.014 0.000 1.157 274 A CA 0.979 53.030 52.037 0.024 0.000 0.670 274 A CB -1.297 17.719 19.000 0.027 0.000 0.804 274 A HN 1.536 nan 8.150 nan 0.000 0.453 275 G N -1.409 107.411 108.800 0.034 0.000 2.160 275 G HA2 -0.291 3.669 3.960 0.000 0.000 0.244 275 G HA3 -0.291 3.669 3.960 0.000 0.000 0.244 275 G C 0.759 175.606 174.900 -0.089 0.000 1.022 275 G CA 1.511 46.591 45.100 -0.033 0.000 0.741 275 G HN 1.304 nan 8.290 nan 0.000 0.508 276 T N -3.379 111.206 114.554 0.052 0.000 3.018 276 T HA 0.551 4.901 4.350 0.000 0.000 0.246 276 T C 1.106 175.944 174.700 0.231 0.000 1.026 276 T CA 1.334 63.473 62.100 0.066 0.000 1.081 276 T CB 0.420 69.316 68.868 0.047 0.000 0.970 276 T HN 1.611 nan 8.240 nan 0.000 0.475 277 S N 0.517 116.412 115.700 0.326 0.000 2.595 277 S HA 0.734 5.205 4.470 0.000 0.000 0.281 277 S C -0.800 173.856 174.600 0.093 0.000 1.117 277 S CA -1.133 57.219 58.200 0.254 0.000 0.873 277 S CB 1.306 64.566 63.200 0.100 0.000 1.108 277 S HN 0.302 nan 8.310 nan 0.000 0.477 278 L N 1.488 122.599 121.223 -0.187 0.000 2.439 278 L HA 0.424 4.764 4.340 0.000 0.000 0.269 278 L C 0.721 177.497 176.870 -0.158 0.000 1.179 278 L CA 0.009 54.631 54.840 -0.364 0.000 0.828 278 L CB 0.284 42.128 42.059 -0.358 0.000 1.106 278 L HN 0.717 nan 8.230 nan 0.000 0.467 279 E N 0.681 120.795 120.200 -0.142 0.000 2.264 279 E HA 0.477 4.827 4.350 0.000 0.000 0.260 279 E C 0.450 177.009 176.600 -0.068 0.000 0.961 279 E CA -0.197 56.160 56.400 -0.071 0.000 0.834 279 E CB 1.611 31.289 29.700 -0.037 0.000 1.230 279 E HN 0.730 nan 8.360 nan 0.000 0.412 280 G N 1.547 110.321 108.800 -0.044 0.000 2.660 280 G HA2 -0.325 3.635 3.960 0.000 0.000 0.338 280 G HA3 -0.325 3.635 3.960 0.000 0.000 0.338 280 G C -0.120 174.752 174.900 -0.048 0.000 1.336 280 G CA 0.577 45.654 45.100 -0.039 0.000 0.990 280 G HN 0.771 nan 8.290 nan 0.000 0.537 281 S N -0.876 114.796 115.700 -0.045 0.000 2.548 281 S HA 0.819 5.289 4.470 0.000 0.000 0.286 281 S C -0.008 174.561 174.600 -0.053 0.000 1.098 281 S CA 0.353 58.524 58.200 -0.048 0.000 0.930 281 S CB 1.946 65.124 63.200 -0.036 0.000 1.070 281 S HN 2.281 nan 8.310 nan 0.000 0.480 282 A N 1.966 124.751 122.820 -0.058 0.000 2.445 282 A HA 0.635 4.955 4.320 0.000 0.000 0.242 282 A C 0.381 177.936 177.584 -0.049 0.000 1.075 282 A CA -0.279 51.722 52.037 -0.060 0.000 0.777 282 A CB -0.148 18.814 19.000 -0.064 0.000 1.013 282 A HN 0.863 nan 8.150 nan 0.000 0.493 283 S N 0.303 115.973 115.700 -0.050 0.000 2.638 283 S HA 0.545 5.015 4.470 0.000 0.000 0.302 283 S C -0.902 173.668 174.600 -0.050 0.000 1.096 283 S CA -0.646 57.528 58.200 -0.043 0.000 0.953 283 S CB 1.425 64.603 63.200 -0.037 0.000 1.107 283 S HN 0.708 nan 8.310 nan 0.000 0.503 284 E N 1.284 121.458 120.200 -0.043 0.000 2.197 284 E HA 0.395 4.745 4.350 0.000 0.000 0.281 284 E C -0.599 175.973 176.600 -0.046 0.000 0.995 284 E CA -0.541 55.830 56.400 -0.048 0.000 0.808 284 E CB 0.531 30.210 29.700 -0.036 0.000 1.093 284 E HN 0.303 nan 8.360 nan 0.000 0.394 285 I N 3.800 124.334 120.570 -0.059 0.000 2.471 285 I HA 0.014 4.185 4.170 0.000 0.000 0.286 285 I C 1.159 177.257 176.117 -0.033 0.000 1.079 285 I CA -0.065 61.206 61.300 -0.049 0.000 1.398 285 I CB 0.511 38.471 38.000 -0.068 0.000 1.403 285 I HN 0.517 nan 8.210 nan 0.000 0.530 286 K N 5.361 125.748 120.400 -0.022 0.000 2.065 286 K HA 0.045 4.365 4.320 0.000 0.000 0.211 286 K C 0.427 177.022 176.600 -0.009 0.000 1.025 286 K CA 0.855 57.133 56.287 -0.014 0.000 0.948 286 K CB -0.266 32.227 32.500 -0.011 0.000 0.798 286 K HN 0.746 nan 8.250 nan 0.000 0.450 287 N N -0.448 118.249 118.700 -0.006 0.000 2.471 287 N HA 0.189 4.929 4.740 0.000 0.000 0.288 287 N C 0.237 175.748 175.510 0.002 0.000 1.220 287 N CA -0.534 52.516 53.050 -0.000 0.000 0.893 287 N CB 0.456 38.944 38.487 0.001 0.000 1.256 287 N HN -0.215 nan 8.380 nan 0.000 0.534 288 L N -0.273 120.954 121.223 0.007 0.000 2.675 288 L HA 0.123 4.463 4.340 0.000 0.000 0.238 288 L C 1.830 178.706 176.870 0.011 0.000 1.155 288 L CA 0.883 55.730 54.840 0.012 0.000 0.881 288 L CB -1.113 40.956 42.059 0.016 0.000 1.008 288 L HN 0.842 nan 8.230 nan 0.000 0.443 289 S N -1.153 114.551 115.700 0.007 0.000 2.486 289 S HA -0.017 4.453 4.470 0.000 0.000 0.220 289 S C 1.790 176.393 174.600 0.005 0.000 1.011 289 S CA 0.292 58.496 58.200 0.007 0.000 0.921 289 S CB 0.203 63.406 63.200 0.005 0.000 0.785 289 S HN 0.543 nan 8.310 nan 0.000 0.517 290 E N 0.006 120.207 120.200 0.002 0.000 2.472 290 E HA 0.218 4.568 4.350 0.000 0.000 0.196 290 E C 1.584 178.183 176.600 -0.002 0.000 1.033 290 E CA -0.002 56.397 56.400 -0.001 0.000 0.886 290 E CB 0.171 29.867 29.700 -0.006 0.000 0.944 290 E HN 0.504 nan 8.360 nan 0.000 0.492 291 L N 0.101 121.326 121.223 0.003 0.000 2.463 291 L HA 0.142 4.482 4.340 0.000 0.000 0.219 291 L C 1.692 178.574 176.870 0.019 0.000 1.088 291 L CA 0.391 55.234 54.840 0.006 0.000 0.849 291 L CB 0.187 42.252 42.059 0.010 0.000 1.012 291 L HN -0.079 nan 8.230 nan 0.000 0.468 292 K N -0.072 120.340 120.400 0.019 0.000 2.366 292 K HA -0.030 4.290 4.320 0.000 0.000 0.198 292 K C 1.433 178.046 176.600 0.022 0.000 1.044 292 K CA 1.090 57.391 56.287 0.023 0.000 0.973 292 K CB -0.070 32.442 32.500 0.019 0.000 0.767 292 K HN 0.516 nan 8.250 nan 0.000 0.475 293 N N 0.986 119.697 118.700 0.017 0.000 2.216 293 N HA -0.104 4.636 4.740 0.000 0.000 0.183 293 N C 1.777 177.301 175.510 0.022 0.000 1.017 293 N CA 0.612 53.672 53.050 0.017 0.000 0.861 293 N CB -0.049 38.445 38.487 0.011 0.000 0.986 293 N HN 0.112 nan 8.380 nan 0.000 0.428 294 A N 1.028 123.862 122.820 0.023 0.000 2.131 294 A HA -0.059 4.261 4.320 0.000 0.000 0.220 294 A C 1.697 179.308 177.584 0.046 0.000 1.158 294 A CA 0.961 53.017 52.037 0.031 0.000 0.665 294 A CB -0.398 18.617 19.000 0.025 0.000 0.795 294 A HN 0.236 nan 8.150 nan 0.000 0.460 295 L N -1.392 119.857 121.223 0.044 0.000 2.667 295 L HA 0.170 4.510 4.340 0.000 0.000 0.232 295 L C 0.587 177.480 176.870 0.039 0.000 1.138 295 L CA -0.120 54.749 54.840 0.049 0.000 0.921 295 L CB -0.093 41.996 42.059 0.051 0.000 1.180 295 L HN 0.192 nan 8.230 nan 0.000 0.487 296 K N 0.000 120.420 120.400 0.033 0.000 2.780 296 K HA 0.000 4.320 4.320 0.000 0.000 0.191 296 K CA 0.000 56.303 56.287 0.027 0.000 0.838 296 K CB 0.000 32.513 32.500 0.022 0.000 1.064 296 K HN 0.000 nan 8.250 nan 0.000 0.543