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 3ced_1_A DATA FIRST_RESID 244 DATA SEQUENCE SNADDFETSL TELEPLEKDA YIVRLVFAGS TTTEPIVSSL STAYDIKINI DATA SEQUENCE LEANIKNTKN GTVGFLVLHI PYISSVDFGK FEKELIERQV KXEVLRHG 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 244 S HA 0.000 nan 4.470 nan 0.000 0.327 244 S C 0.000 174.634 174.600 0.057 0.000 1.055 244 S CA 0.000 58.224 58.200 0.041 0.000 1.107 244 S CB 0.000 63.223 63.200 0.038 0.000 0.593 245 N N 0.903 119.640 118.700 0.061 0.000 2.188 245 N HA 0.071 4.811 4.740 0.000 0.000 0.184 245 N C 1.959 177.544 175.510 0.125 0.000 1.018 245 N CA 1.754 54.854 53.050 0.083 0.000 0.858 245 N CB -1.002 37.524 38.487 0.065 0.000 0.989 245 N HN 0.793 nan 8.380 nan 0.000 0.426 246 A N 1.144 124.026 122.820 0.103 0.000 1.930 246 A HA -0.113 4.207 4.320 0.000 0.000 0.217 246 A C 1.726 179.417 177.584 0.178 0.000 1.175 246 A CA 1.396 53.519 52.037 0.144 0.000 0.627 246 A CB -0.308 18.739 19.000 0.079 0.000 0.815 246 A HN 0.099 nan 8.150 nan 0.000 0.443 247 D N 0.543 121.007 120.400 0.108 0.000 2.097 247 D HA -0.129 4.511 4.640 0.000 0.000 0.195 247 D C 1.296 177.641 176.300 0.075 0.000 0.989 247 D CA 1.446 55.492 54.000 0.076 0.000 0.827 247 D CB -0.439 40.389 40.800 0.048 0.000 0.966 247 D HN 0.384 nan 8.370 nan 0.000 0.456 248 D N 0.054 120.509 120.400 0.091 0.000 2.117 248 D HA -0.140 4.500 4.640 0.000 0.000 0.197 248 D C 1.910 178.272 176.300 0.104 0.000 0.987 248 D CA 0.375 54.424 54.000 0.081 0.000 0.829 248 D CB -0.538 40.313 40.800 0.085 0.000 0.961 248 D HN 0.184 nan 8.370 nan 0.000 0.460 249 F N 2.381 122.346 119.950 0.026 0.000 2.065 249 F HA -0.213 4.314 4.527 0.000 0.000 0.298 249 F C 2.131 177.943 175.800 0.020 0.000 1.112 249 F CA 1.479 59.499 58.000 0.033 0.000 1.212 249 F CB -0.068 38.958 39.000 0.044 0.000 0.975 249 F HN -0.207 nan 8.300 nan 0.000 0.476 250 E N 0.046 120.153 120.200 -0.155 0.000 2.085 250 E HA -0.170 4.180 4.350 0.000 0.000 0.194 250 E C 2.262 178.740 176.600 -0.204 0.000 0.994 250 E CA 1.881 58.130 56.400 -0.250 0.000 0.801 250 E CB -0.949 28.730 29.700 -0.036 0.000 0.743 250 E HN 0.453 nan 8.360 nan 0.000 0.453 251 T N 1.093 115.582 114.554 -0.108 0.000 2.720 251 T HA -0.167 4.183 4.350 0.000 0.000 0.268 251 T C 2.098 176.730 174.700 -0.113 0.000 1.037 251 T CA 1.859 63.909 62.100 -0.083 0.000 1.144 251 T CB -0.286 68.560 68.868 -0.036 0.000 0.864 251 T HN 0.312 nan 8.240 nan 0.000 0.444 252 S N 1.596 117.214 115.700 -0.138 0.000 2.402 252 S HA 0.020 4.490 4.470 0.000 0.000 0.229 252 S C 2.107 176.590 174.600 -0.194 0.000 1.021 252 S CA 0.652 58.770 58.200 -0.135 0.000 0.974 252 S CB -0.716 62.432 63.200 -0.087 0.000 0.800 252 S HN 0.470 nan 8.310 nan 0.000 0.484 253 L N 0.926 121.962 121.223 -0.312 0.000 2.056 253 L HA -0.055 4.286 4.340 0.000 0.000 0.207 253 L C 2.968 179.729 176.870 -0.182 0.000 1.078 253 L CA 1.613 56.288 54.840 -0.276 0.000 0.749 253 L CB -1.432 40.402 42.059 -0.375 0.000 0.901 253 L HN 0.357 nan 8.230 nan 0.000 0.433 254 T N -0.652 113.804 114.554 -0.164 0.000 2.833 254 T HA -0.179 4.172 4.350 0.000 0.000 0.269 254 T C 1.700 176.339 174.700 -0.101 0.000 1.054 254 T CA 1.160 63.189 62.100 -0.118 0.000 1.135 254 T CB -0.149 68.660 68.868 -0.098 0.000 0.869 254 T HN 0.367 nan 8.240 nan 0.000 0.466 255 E N 0.600 120.739 120.200 -0.102 0.000 2.204 255 E HA -0.010 4.340 4.350 0.000 0.000 0.195 255 E C 1.739 178.284 176.600 -0.093 0.000 0.990 255 E CA 0.664 57.013 56.400 -0.085 0.000 0.821 255 E CB -0.178 29.478 29.700 -0.074 0.000 0.750 255 E HN 0.455 nan 8.360 nan 0.000 0.477 256 L N 0.989 122.142 121.223 -0.117 0.000 2.610 256 L HA 0.028 4.368 4.340 0.000 0.000 0.232 256 L C 0.611 177.413 176.870 -0.113 0.000 1.149 256 L CA 0.258 55.017 54.840 -0.135 0.000 0.872 256 L CB -0.176 41.768 42.059 -0.192 0.000 0.992 256 L HN 0.044 nan 8.230 nan 0.000 0.447 257 E N 1.188 121.329 120.200 -0.099 0.000 2.318 257 E HA 0.251 4.601 4.350 0.000 0.000 0.265 257 E C -2.019 174.536 176.600 -0.074 0.000 1.069 257 E CA -1.959 54.387 56.400 -0.091 0.000 0.893 257 E CB 0.428 30.069 29.700 -0.099 0.000 1.076 257 E HN -0.032 nan 8.360 nan 0.000 0.414 258 P HA 0.124 nan 4.420 nan 0.000 0.275 258 P C -0.910 176.347 177.300 -0.072 0.000 1.227 258 P CA -0.341 62.713 63.100 -0.077 0.000 0.781 258 P CB 0.540 32.202 31.700 -0.065 0.000 0.906 259 L N 2.137 123.307 121.223 -0.089 0.000 2.418 259 L HA 0.205 4.546 4.340 0.000 0.000 0.265 259 L C 1.224 178.046 176.870 -0.080 0.000 1.143 259 L CA -0.025 54.772 54.840 -0.072 0.000 0.809 259 L CB -0.191 41.807 42.059 -0.101 0.000 1.124 259 L HN 0.402 nan 8.230 nan 0.000 0.456 260 E N 1.417 121.583 120.200 -0.057 0.000 2.408 260 E HA 0.043 4.393 4.350 0.000 0.000 0.259 260 E C -0.216 176.319 176.600 -0.108 0.000 1.110 260 E CA -0.473 55.893 56.400 -0.057 0.000 0.929 260 E CB 0.513 30.203 29.700 -0.017 0.000 0.971 260 E HN 0.310 nan 8.360 nan 0.000 0.438 261 K N 1.774 122.125 120.400 -0.082 0.000 2.524 261 K HA -0.155 4.165 4.320 0.000 0.000 0.279 261 K C -0.513 176.003 176.600 -0.140 0.000 0.993 261 K CA 0.465 56.688 56.287 -0.106 0.000 1.030 261 K CB 0.224 32.699 32.500 -0.042 0.000 0.891 261 K HN 0.477 nan 8.250 nan 0.000 0.488 262 D N -0.211 120.005 120.400 -0.307 0.000 3.070 262 D HA -0.176 4.465 4.640 0.000 0.000 0.210 262 D C -0.768 175.218 176.300 -0.524 0.000 1.103 262 D CA 1.373 55.133 54.000 -0.398 0.000 0.980 262 D CB -1.273 39.393 40.800 -0.223 0.000 1.100 262 D HN 0.612 nan 8.370 nan 0.000 0.423 263 A N -0.291 122.191 122.820 -0.564 0.000 2.312 263 A HA 0.703 5.023 4.320 0.000 0.000 0.328 263 A C -0.720 176.397 177.584 -0.779 0.000 1.158 263 A CA -0.348 51.410 52.037 -0.466 0.000 0.821 263 A CB 1.101 19.990 19.000 -0.185 0.000 1.170 263 A HN 0.101 nan 8.150 nan 0.000 0.490 264 Y N -0.178 119.970 120.300 -0.253 0.000 2.562 264 Y HA 0.587 5.137 4.550 0.000 0.000 0.345 264 Y C -0.329 175.557 175.900 -0.024 0.000 1.045 264 Y CA -0.612 57.380 58.100 -0.180 0.000 1.028 264 Y CB 2.054 40.282 38.460 -0.385 0.000 1.297 264 Y HN 0.507 nan 8.280 nan 0.000 0.463 265 I N 3.744 124.445 120.570 0.219 0.000 2.389 265 I HA 0.563 4.733 4.170 0.000 0.000 0.288 265 I C -0.832 175.424 176.117 0.233 0.000 0.999 265 I CA -0.983 60.449 61.300 0.221 0.000 1.129 265 I CB 1.268 39.368 38.000 0.167 0.000 1.288 265 I HN 0.401 nan 8.210 nan 0.000 0.444 266 V N 3.435 123.494 119.914 0.241 0.000 2.864 266 V HA 0.655 4.776 4.120 0.000 0.000 0.314 266 V C -0.548 175.683 176.094 0.228 0.000 1.073 266 V CA -0.924 61.519 62.300 0.239 0.000 0.956 266 V CB 2.026 34.013 31.823 0.272 0.000 1.023 266 V HN 0.816 nan 8.190 nan 0.000 0.435 267 R N 2.298 122.905 120.500 0.178 0.000 2.387 267 R HA 0.682 5.022 4.340 0.000 0.000 0.314 267 R C -1.834 174.531 176.300 0.109 0.000 0.958 267 R CA -0.765 55.429 56.100 0.158 0.000 0.846 267 R CB 1.552 31.882 30.300 0.050 0.000 1.147 267 R HN 0.738 nan 8.270 nan 0.000 0.447 268 L N 4.661 125.968 121.223 0.141 0.000 2.295 268 L HA 0.387 4.727 4.340 0.000 0.000 0.285 268 L C -0.603 176.204 176.870 -0.106 0.000 1.035 268 L CA -0.456 54.355 54.840 -0.049 0.000 0.806 268 L CB 1.922 43.948 42.059 -0.055 0.000 1.214 268 L HN 0.334 nan 8.230 nan 0.000 0.426 269 V N 4.434 124.182 119.914 -0.277 0.000 2.384 269 V HA 0.455 4.575 4.120 0.000 0.000 0.287 269 V C -0.487 175.412 176.094 -0.325 0.000 1.020 269 V CA -0.540 61.682 62.300 -0.131 0.000 0.850 269 V CB 1.100 32.889 31.823 -0.056 0.000 0.987 269 V HN 0.379 nan 8.190 nan 0.000 0.436 270 F N 2.761 122.753 119.950 0.069 0.000 2.436 270 F HA 0.735 5.262 4.527 0.000 0.000 0.340 270 F C 0.498 176.315 175.800 0.029 0.000 1.113 270 F CA -0.597 57.424 58.000 0.035 0.000 1.022 270 F CB 2.032 41.047 39.000 0.025 0.000 1.128 270 F HN 0.502 nan 8.300 nan 0.000 0.466 271 A N 2.408 125.323 122.820 0.159 0.000 3.355 271 A HA 0.580 4.900 4.320 0.000 0.000 0.290 271 A C 0.533 178.165 177.584 0.080 0.000 0.973 271 A CA 0.056 52.151 52.037 0.098 0.000 0.933 271 A CB -0.317 18.714 19.000 0.051 0.000 1.138 271 A HN 1.385 nan 8.150 nan 0.000 0.490 272 G N 0.365 109.221 108.800 0.094 0.000 2.151 272 G HA2 -0.013 3.947 3.960 0.000 0.000 0.156 272 G HA3 -0.013 3.947 3.960 0.000 0.000 0.156 272 G C 0.423 175.363 174.900 0.067 0.000 1.017 272 G CA 0.422 45.559 45.100 0.061 0.000 0.686 272 G HN 1.869 nan 8.290 nan 0.000 0.503 273 S N -0.329 115.440 115.700 0.114 0.000 2.661 273 S HA 0.792 5.262 4.470 0.000 0.000 0.265 273 S C 1.024 175.661 174.600 0.062 0.000 1.225 273 S CA 0.716 58.989 58.200 0.121 0.000 0.986 273 S CB 1.221 64.584 63.200 0.271 0.000 1.008 273 S HN 1.688 nan 8.310 nan 0.000 0.565 274 T N -0.628 113.956 114.554 0.050 0.000 2.754 274 T HA 0.413 4.763 4.350 0.000 0.000 0.286 274 T C 0.623 175.308 174.700 -0.025 0.000 0.997 274 T CA -0.095 62.011 62.100 0.010 0.000 0.982 274 T CB -0.483 68.391 68.868 0.010 0.000 1.027 274 T HN 1.080 nan 8.240 nan 0.000 0.529 275 T N -0.642 113.879 114.554 -0.056 0.000 2.937 275 T HA 0.152 4.502 4.350 0.000 0.000 0.316 275 T C 1.773 176.387 174.700 -0.144 0.000 1.079 275 T CA 0.016 62.047 62.100 -0.115 0.000 1.131 275 T CB 0.306 69.122 68.868 -0.086 0.000 1.000 275 T HN 0.944 nan 8.240 nan 0.000 0.549 276 T N -0.039 114.349 114.554 -0.278 0.000 2.788 276 T HA -0.145 4.205 4.350 0.000 0.000 0.268 276 T C 1.448 176.100 174.700 -0.081 0.000 1.044 276 T CA 1.275 63.203 62.100 -0.286 0.000 1.139 276 T CB -0.512 68.072 68.868 -0.474 0.000 0.867 276 T HN 0.719 nan 8.240 nan 0.000 0.454 277 E N 2.489 122.648 120.200 -0.069 0.000 2.023 277 E HA -0.022 4.328 4.350 0.000 0.000 0.196 277 E C -0.255 176.348 176.600 0.005 0.000 1.003 277 E CA 1.606 57.995 56.400 -0.020 0.000 0.809 277 E CB -1.541 28.146 29.700 -0.023 0.000 0.755 277 E HN 0.470 nan 8.360 nan 0.000 0.449 278 P HA -0.133 nan 4.420 nan 0.000 0.219 278 P C 0.891 178.206 177.300 0.024 0.000 1.146 278 P CA 1.118 64.223 63.100 0.009 0.000 0.808 278 P CB 0.040 31.740 31.700 0.001 0.000 0.779 279 I N -1.766 118.827 120.570 0.039 0.000 2.333 279 I HA -0.145 4.025 4.170 0.000 0.000 0.246 279 I C 2.133 178.298 176.117 0.080 0.000 1.106 279 I CA 1.052 62.392 61.300 0.067 0.000 1.411 279 I CB -0.605 37.474 38.000 0.132 0.000 1.082 279 I HN -0.197 nan 8.210 nan 0.000 0.420 280 V N 0.877 120.850 119.914 0.098 0.000 2.453 280 V HA -0.215 3.905 4.120 0.000 0.000 0.247 280 V C 2.627 178.791 176.094 0.116 0.000 1.048 280 V CA 2.151 64.529 62.300 0.129 0.000 1.049 280 V CB -0.552 31.349 31.823 0.130 0.000 0.672 280 V HN 0.572 nan 8.190 nan 0.000 0.457 281 S N -1.309 114.438 115.700 0.078 0.000 2.387 281 S HA -0.150 4.320 4.470 0.000 0.000 0.226 281 S C 2.119 176.753 174.600 0.057 0.000 1.026 281 S CA 1.490 59.729 58.200 0.065 0.000 0.972 281 S CB -0.369 62.856 63.200 0.042 0.000 0.814 281 S HN 0.406 nan 8.310 nan 0.000 0.477 282 S N 1.290 117.016 115.700 0.045 0.000 2.383 282 S HA 0.163 4.633 4.470 0.000 0.000 0.227 282 S C 1.742 176.358 174.600 0.026 0.000 1.026 282 S CA 0.932 59.143 58.200 0.020 0.000 0.981 282 S CB -0.567 62.638 63.200 0.007 0.000 0.818 282 S HN 0.543 nan 8.310 nan 0.000 0.472 283 L N 0.467 121.744 121.223 0.090 0.000 2.044 283 L HA -0.039 4.302 4.340 0.000 0.000 0.205 283 L C 2.744 179.791 176.870 0.296 0.000 1.075 283 L CA 1.347 56.316 54.840 0.214 0.000 0.747 283 L CB -0.703 41.498 42.059 0.236 0.000 0.903 283 L HN 0.330 nan 8.230 nan 0.000 0.435 284 S N -0.583 115.253 115.700 0.228 0.000 2.359 284 S HA -0.220 4.251 4.470 0.000 0.000 0.224 284 S C 2.016 176.688 174.600 0.120 0.000 1.035 284 S CA 2.213 60.530 58.200 0.195 0.000 1.018 284 S CB -0.289 62.998 63.200 0.146 0.000 0.876 284 S HN 0.438 nan 8.310 nan 0.000 0.448 285 T N 2.081 116.669 114.554 0.058 0.000 2.708 285 T HA 0.001 4.351 4.350 0.000 0.000 0.266 285 T C 2.104 176.766 174.700 -0.064 0.000 1.037 285 T CA 1.434 63.537 62.100 0.005 0.000 1.146 285 T CB -0.816 68.047 68.868 -0.008 0.000 0.865 285 T HN 0.560 nan 8.240 nan 0.000 0.435 286 A N 0.455 123.172 122.820 -0.172 0.000 1.933 286 A HA -0.051 4.269 4.320 0.000 0.000 0.218 286 A C 1.626 178.848 177.584 -0.603 0.000 1.175 286 A CA 1.309 53.065 52.037 -0.467 0.000 0.628 286 A CB -0.667 17.884 19.000 -0.749 0.000 0.814 286 A HN 0.652 nan 8.150 nan 0.000 0.444 287 Y N -1.583 118.786 120.300 0.116 0.000 2.467 287 Y HA 0.290 4.840 4.550 0.000 0.000 0.250 287 Y C 0.436 176.401 175.900 0.108 0.000 1.155 287 Y CA -0.627 57.545 58.100 0.121 0.000 1.249 287 Y CB 0.071 38.630 38.460 0.166 0.000 1.146 287 Y HN 0.405 nan 8.280 nan 0.000 0.524 288 D N 1.467 121.960 120.400 0.155 0.000 2.699 288 D HA -0.198 4.442 4.640 0.000 0.000 0.239 288 D C -0.546 175.850 176.300 0.160 0.000 1.136 288 D CA 0.742 54.819 54.000 0.128 0.000 0.668 288 D CB -1.190 39.673 40.800 0.106 0.000 1.060 288 D HN 0.574 nan 8.370 nan 0.000 0.429 289 I N -3.057 117.620 120.570 0.178 0.000 2.740 289 I HA 0.621 4.791 4.170 0.000 0.000 0.303 289 I C 0.161 176.354 176.117 0.127 0.000 1.044 289 I CA -1.481 59.916 61.300 0.161 0.000 1.064 289 I CB 1.711 39.805 38.000 0.157 0.000 1.249 289 I HN -0.176 nan 8.210 nan 0.000 0.433 290 K N 4.894 125.353 120.400 0.099 0.000 2.276 290 K HA 0.580 4.900 4.320 0.000 0.000 0.283 290 K C -1.233 175.410 176.600 0.071 0.000 1.044 290 K CA 0.034 56.369 56.287 0.081 0.000 0.944 290 K CB 0.536 33.076 32.500 0.066 0.000 1.012 290 K HN 0.709 nan 8.250 nan 0.000 0.472 291 I N 4.385 125.012 120.570 0.095 0.000 2.447 291 I HA 0.272 4.443 4.170 0.000 0.000 0.287 291 I C -0.645 175.544 176.117 0.120 0.000 1.023 291 I CA -0.913 60.452 61.300 0.108 0.000 1.083 291 I CB 1.812 39.910 38.000 0.163 0.000 1.245 291 I HN 0.524 nan 8.210 nan 0.000 0.434 292 N N 7.473 126.256 118.700 0.138 0.000 2.425 292 N HA 0.461 5.201 4.740 0.000 0.000 0.268 292 N C -0.503 175.113 175.510 0.177 0.000 0.991 292 N CA -0.414 52.736 53.050 0.166 0.000 0.931 292 N CB 2.255 40.884 38.487 0.236 0.000 1.130 292 N HN 0.485 nan 8.380 nan 0.000 0.493 293 I N 3.141 123.799 120.570 0.146 0.000 2.421 293 I HA 0.021 4.191 4.170 0.000 0.000 0.291 293 I C 1.622 177.826 176.117 0.145 0.000 1.089 293 I CA -0.106 61.284 61.300 0.149 0.000 1.354 293 I CB 0.745 38.815 38.000 0.117 0.000 1.413 293 I HN 0.392 nan 8.210 nan 0.000 0.513 294 L N 4.975 126.304 121.223 0.177 0.000 2.202 294 L HA 0.204 4.544 4.340 0.000 0.000 0.205 294 L C 0.869 177.847 176.870 0.180 0.000 1.083 294 L CA 0.825 55.766 54.840 0.168 0.000 0.790 294 L CB 0.009 42.183 42.059 0.191 0.000 0.942 294 L HN 0.631 nan 8.230 nan 0.000 0.452 295 E N -0.598 119.728 120.200 0.209 0.000 2.352 295 E HA 0.595 4.945 4.350 0.000 0.000 0.280 295 E C -1.795 174.872 176.600 0.111 0.000 0.930 295 E CA -0.540 55.969 56.400 0.181 0.000 0.765 295 E CB 2.479 32.352 29.700 0.288 0.000 1.219 295 E HN 0.024 nan 8.360 nan 0.000 0.434 296 A N 3.608 126.421 122.820 -0.011 0.000 2.359 296 A HA 0.570 4.890 4.320 0.000 0.000 0.303 296 A C -1.209 176.201 177.584 -0.290 0.000 1.066 296 A CA -0.731 51.231 52.037 -0.124 0.000 0.730 296 A CB 1.326 20.282 19.000 -0.074 0.000 1.211 296 A HN 0.442 nan 8.150 nan 0.000 0.439 297 N N 2.707 121.056 118.700 -0.584 0.000 2.648 297 N HA 0.431 5.171 4.740 0.000 0.000 0.261 297 N C -1.667 173.549 175.510 -0.490 0.000 1.138 297 N CA -0.191 52.482 53.050 -0.628 0.000 0.804 297 N CB 0.523 38.385 38.487 -1.042 0.000 1.237 297 N HN 0.480 nan 8.380 nan 0.000 0.532 298 I N 1.838 122.243 120.570 -0.275 0.000 2.619 298 I HA 0.358 4.528 4.170 0.000 0.000 0.292 298 I C -0.395 175.640 176.117 -0.137 0.000 1.100 298 I CA -0.516 60.663 61.300 -0.201 0.000 1.043 298 I CB 2.231 40.096 38.000 -0.225 0.000 1.239 298 I HN 0.224 nan 8.210 nan 0.000 0.420 299 K N 4.730 125.069 120.400 -0.100 0.000 2.345 299 K HA 0.450 4.770 4.320 0.000 0.000 0.255 299 K C -0.719 175.840 176.600 -0.069 0.000 0.934 299 K CA -0.816 55.428 56.287 -0.072 0.000 0.801 299 K CB 1.923 34.396 32.500 -0.045 0.000 1.137 299 K HN 0.338 nan 8.250 nan 0.000 0.424 300 N N 2.903 121.563 118.700 -0.066 0.000 2.500 300 N HA 0.100 4.840 4.740 0.000 0.000 0.236 300 N C -0.248 175.239 175.510 -0.038 0.000 1.022 300 N CA -0.093 52.922 53.050 -0.059 0.000 0.935 300 N CB 1.370 39.818 38.487 -0.065 0.000 1.147 300 N HN 0.671 nan 8.380 nan 0.000 0.512 301 T N -1.266 113.271 114.554 -0.027 0.000 2.889 301 T HA 0.323 4.673 4.350 0.000 0.000 0.278 301 T C 1.332 176.024 174.700 -0.013 0.000 0.995 301 T CA -0.500 61.590 62.100 -0.017 0.000 0.966 301 T CB 1.695 70.557 68.868 -0.009 0.000 1.237 301 T HN -0.032 nan 8.240 nan 0.000 0.591 302 K N 0.554 120.949 120.400 -0.009 0.000 2.057 302 K HA 0.035 4.356 4.320 0.000 0.000 0.207 302 K C 1.234 177.832 176.600 -0.004 0.000 1.049 302 K CA 1.156 57.439 56.287 -0.007 0.000 0.931 302 K CB -0.783 31.714 32.500 -0.005 0.000 0.714 302 K HN 0.572 nan 8.250 nan 0.000 0.440 303 N N 0.705 119.404 118.700 -0.001 0.000 2.375 303 N HA 0.091 4.831 4.740 0.000 0.000 0.220 303 N C 0.487 176.001 175.510 0.007 0.000 1.170 303 N CA 0.790 53.842 53.050 0.004 0.000 0.833 303 N CB 0.425 38.916 38.487 0.007 0.000 1.069 303 N HN 0.322 nan 8.380 nan 0.000 0.479 304 G N -0.215 108.586 108.800 0.001 0.000 2.582 304 G HA2 -0.223 3.737 3.960 0.000 0.000 0.222 304 G HA3 -0.223 3.737 3.960 0.000 0.000 0.222 304 G C -0.727 174.169 174.900 -0.005 0.000 1.311 304 G CA -0.800 44.301 45.100 0.001 0.000 0.915 304 G HN 0.144 nan 8.290 nan 0.000 0.528 305 T N 0.562 115.112 114.554 -0.007 0.000 2.771 305 T HA 0.561 4.911 4.350 0.000 0.000 0.291 305 T C 0.150 174.870 174.700 0.034 0.000 0.954 305 T CA -0.055 62.020 62.100 -0.040 0.000 1.045 305 T CB 1.424 70.207 68.868 -0.141 0.000 0.917 305 T HN 1.089 nan 8.240 nan 0.000 0.484 306 V N 2.647 122.574 119.914 0.021 0.000 2.588 306 V HA 0.920 5.040 4.120 0.000 0.000 0.304 306 V C 0.641 176.777 176.094 0.069 0.000 1.042 306 V CA -0.114 62.234 62.300 0.080 0.000 0.877 306 V CB 1.188 33.041 31.823 0.051 0.000 0.996 306 V HN 1.218 nan 8.190 nan 0.000 0.425 307 G N 3.934 112.838 108.800 0.173 0.000 2.240 307 G HA2 0.239 4.200 3.960 0.000 0.000 0.199 307 G HA3 0.239 4.200 3.960 0.000 0.000 0.199 307 G C -1.273 173.852 174.900 0.375 0.000 1.342 307 G CA 0.026 45.224 45.100 0.162 0.000 1.145 307 G HN 1.620 nan 8.290 nan 0.000 0.477 308 F N -1.074 118.992 119.950 0.193 0.000 2.668 308 F HA 0.882 5.409 4.527 0.000 0.000 0.309 308 F C -1.184 174.751 175.800 0.225 0.000 1.117 308 F CA -1.538 56.616 58.000 0.257 0.000 0.951 308 F CB 1.345 40.410 39.000 0.109 0.000 1.323 308 F HN 0.528 nan 8.300 nan 0.000 0.451 309 L N 2.715 124.263 121.223 0.541 0.000 2.365 309 L HA 0.748 5.088 4.340 0.000 0.000 0.273 309 L C -1.039 176.100 176.870 0.447 0.000 1.000 309 L CA -1.373 53.702 54.840 0.391 0.000 0.819 309 L CB 2.095 44.372 42.059 0.364 0.000 1.284 309 L HN 0.580 nan 8.230 nan 0.000 0.418 310 V N 4.585 124.742 119.914 0.405 0.000 2.370 310 V HA 0.452 4.572 4.120 0.000 0.000 0.283 310 V C -0.043 176.231 176.094 0.300 0.000 1.023 310 V CA -0.355 62.168 62.300 0.371 0.000 0.857 310 V CB 1.621 33.718 31.823 0.456 0.000 0.985 310 V HN 0.489 nan 8.190 nan 0.000 0.443 311 L N 4.606 125.997 121.223 0.281 0.000 2.346 311 L HA 0.562 4.902 4.340 0.000 0.000 0.276 311 L C -0.200 176.822 176.870 0.253 0.000 1.006 311 L CA -0.604 54.389 54.840 0.255 0.000 0.817 311 L CB 1.848 44.063 42.059 0.260 0.000 1.272 311 L HN 0.651 nan 8.230 nan 0.000 0.421 312 H N 4.611 123.758 119.070 0.128 0.000 2.519 312 H HA 0.469 5.025 4.556 0.000 0.000 0.316 312 H C -1.205 174.169 175.328 0.078 0.000 1.065 312 H CA -0.592 55.510 56.048 0.090 0.000 1.264 312 H CB 1.424 31.225 29.762 0.065 0.000 1.413 312 H HN 0.503 nan 8.280 nan 0.000 0.465 313 I N 8.983 129.332 120.570 -0.368 0.000 2.390 313 I HA 0.177 4.347 4.170 0.000 0.000 0.283 313 I C -1.604 174.219 176.117 -0.489 0.000 1.016 313 I CA -2.120 58.983 61.300 -0.329 0.000 1.151 313 I CB 2.084 39.966 38.000 -0.197 0.000 1.293 313 I HN 0.531 nan 8.210 nan 0.000 0.458 314 P HA -0.139 nan 4.420 nan 0.000 0.223 314 P C -0.343 176.936 177.300 -0.036 0.000 1.151 314 P CA 1.255 64.198 63.100 -0.262 0.000 0.787 314 P CB 0.222 31.885 31.700 -0.060 0.000 0.788 315 Y N -0.574 119.645 120.300 -0.136 0.000 2.436 315 Y HA 0.615 5.166 4.550 0.000 0.000 0.327 315 Y C -1.705 174.160 175.900 -0.058 0.000 1.138 315 Y CA -1.251 56.796 58.100 -0.087 0.000 1.042 315 Y CB 1.278 39.709 38.460 -0.050 0.000 1.302 315 Y HN -0.223 nan 8.280 nan 0.000 0.439 316 I N 5.394 125.403 120.570 -0.935 0.000 2.743 316 I HA 0.438 4.608 4.170 0.000 0.000 0.292 316 I C -0.934 174.702 176.117 -0.803 0.000 1.343 316 I CA -0.488 60.386 61.300 -0.710 0.000 1.038 316 I CB 1.893 39.677 38.000 -0.359 0.000 1.311 316 I HN 0.770 nan 8.210 nan 0.000 0.426 317 S N 3.882 119.284 115.700 -0.497 0.000 2.584 317 S HA 0.102 4.572 4.470 0.000 0.000 0.270 317 S C 1.298 175.839 174.600 -0.098 0.000 1.346 317 S CA 0.170 58.241 58.200 -0.214 0.000 1.018 317 S CB 1.460 64.675 63.200 0.024 0.000 0.899 317 S HN 0.845 nan 8.310 nan 0.000 0.542 318 S N 1.678 117.363 115.700 -0.026 0.000 2.368 318 S HA -0.130 4.340 4.470 0.000 0.000 0.225 318 S C 1.708 176.334 174.600 0.043 0.000 1.030 318 S CA 1.191 59.412 58.200 0.035 0.000 0.999 318 S CB -1.142 62.084 63.200 0.042 0.000 0.844 318 S HN 0.619 nan 8.310 nan 0.000 0.459 319 V N 2.823 122.755 119.914 0.030 0.000 2.343 319 V HA -0.150 3.970 4.120 0.000 0.000 0.247 319 V C 2.485 178.587 176.094 0.015 0.000 1.051 319 V CA 2.178 64.496 62.300 0.029 0.000 1.036 319 V CB -0.779 31.070 31.823 0.044 0.000 0.654 319 V HN 0.472 nan 8.190 nan 0.000 0.451 320 D N -0.752 119.654 120.400 0.010 0.000 2.178 320 D HA -0.142 4.498 4.640 0.000 0.000 0.202 320 D C 1.903 178.084 176.300 -0.199 0.000 0.974 320 D CA 1.012 54.978 54.000 -0.056 0.000 0.841 320 D CB -0.181 40.634 40.800 0.026 0.000 0.953 320 D HN 0.418 nan 8.370 nan 0.000 0.478 321 F N 1.847 121.606 119.950 -0.319 0.000 2.171 321 F HA -0.051 4.476 4.527 0.000 0.000 0.300 321 F C 2.274 177.931 175.800 -0.239 0.000 1.090 321 F CA 1.512 59.272 58.000 -0.400 0.000 1.293 321 F CB -0.573 38.121 39.000 -0.509 0.000 1.013 321 F HN -0.062 nan 8.300 nan 0.000 0.486 322 G N -0.035 108.674 108.800 -0.152 0.000 2.421 322 G HA2 -0.265 3.695 3.960 0.000 0.000 0.216 322 G HA3 -0.265 3.695 3.960 0.000 0.000 0.216 322 G C 1.809 176.615 174.900 -0.158 0.000 1.171 322 G CA 0.825 45.821 45.100 -0.173 0.000 0.775 322 G HN 0.331 nan 8.290 nan 0.000 0.543 323 K N -0.566 119.766 120.400 -0.114 0.000 2.057 323 K HA -0.012 4.308 4.320 0.000 0.000 0.206 323 K C 2.150 178.689 176.600 -0.101 0.000 1.050 323 K CA 1.005 57.264 56.287 -0.048 0.000 0.935 323 K CB -0.330 32.231 32.500 0.101 0.000 0.715 323 K HN 0.320 nan 8.250 nan 0.000 0.439 324 F N 2.555 122.165 119.950 -0.567 0.000 2.065 324 F HA -0.274 4.253 4.527 0.000 0.000 0.298 324 F C 2.396 177.998 175.800 -0.331 0.000 1.112 324 F CA 1.850 59.519 58.000 -0.552 0.000 1.212 324 F CB -0.131 38.464 39.000 -0.675 0.000 0.975 324 F HN 0.072 nan 8.300 nan 0.000 0.476 325 E N 0.244 120.320 120.200 -0.205 0.000 2.077 325 E HA -0.280 4.070 4.350 0.000 0.000 0.193 325 E C 2.353 178.825 176.600 -0.212 0.000 0.989 325 E CA 1.337 57.576 56.400 -0.268 0.000 0.800 325 E CB -0.264 29.218 29.700 -0.364 0.000 0.746 325 E HN 0.451 nan 8.360 nan 0.000 0.452 326 K N 0.719 121.022 120.400 -0.161 0.000 2.063 326 K HA -0.246 4.074 4.320 0.000 0.000 0.208 326 K C 2.167 178.710 176.600 -0.095 0.000 1.048 326 K CA 1.788 58.011 56.287 -0.107 0.000 0.928 326 K CB -0.095 32.364 32.500 -0.068 0.000 0.713 326 K HN 0.134 nan 8.250 nan 0.000 0.442 327 E N 0.535 120.681 120.200 -0.089 0.000 2.110 327 E HA -0.195 4.155 4.350 0.000 0.000 0.193 327 E C 2.038 178.558 176.600 -0.133 0.000 0.988 327 E CA 0.984 57.340 56.400 -0.074 0.000 0.804 327 E CB -0.036 29.656 29.700 -0.013 0.000 0.745 327 E HN 0.325 nan 8.360 nan 0.000 0.458 328 L N 0.583 121.674 121.223 -0.221 0.000 2.046 328 L HA -0.185 4.155 4.340 0.000 0.000 0.208 328 L C 2.581 179.352 176.870 -0.165 0.000 1.077 328 L CA 0.959 55.660 54.840 -0.232 0.000 0.747 328 L CB -0.367 41.497 42.059 -0.325 0.000 0.896 328 L HN 0.256 nan 8.230 nan 0.000 0.432 329 I N -0.091 120.392 120.570 -0.146 0.000 2.194 329 I HA -0.329 3.841 4.170 0.000 0.000 0.246 329 I C 2.387 178.455 176.117 -0.082 0.000 1.093 329 I CA 1.523 62.758 61.300 -0.109 0.000 1.355 329 I CB -0.310 37.631 38.000 -0.097 0.000 1.046 329 I HN 0.303 nan 8.210 nan 0.000 0.413 330 E N 0.336 120.492 120.200 -0.073 0.000 2.204 330 E HA -0.187 4.163 4.350 0.000 0.000 0.195 330 E C 1.948 178.522 176.600 -0.044 0.000 0.990 330 E CA 0.776 57.146 56.400 -0.050 0.000 0.821 330 E CB -0.031 29.645 29.700 -0.041 0.000 0.750 330 E HN 0.405 nan 8.360 nan 0.000 0.477 331 R N 0.376 120.842 120.500 -0.056 0.000 2.320 331 R HA 0.058 4.398 4.340 0.000 0.000 0.211 331 R C -0.097 176.180 176.300 -0.039 0.000 0.931 331 R CA 0.072 56.150 56.100 -0.037 0.000 1.071 331 R CB 0.162 30.441 30.300 -0.034 0.000 1.025 331 R HN 0.115 nan 8.270 nan 0.000 0.495 332 Q N -0.563 119.203 119.800 -0.057 0.000 2.453 332 Q HA -0.162 4.178 4.340 0.000 0.000 0.294 332 Q C -1.132 174.809 176.000 -0.098 0.000 1.295 332 Q CA 0.394 56.160 55.803 -0.061 0.000 0.853 332 Q CB -1.422 27.297 28.738 -0.031 0.000 1.193 332 Q HN 0.085 nan 8.270 nan 0.000 0.461 333 V N 0.696 120.513 119.914 -0.161 0.000 2.398 333 V HA 0.341 4.462 4.120 0.000 0.000 0.286 333 V C 0.539 176.485 176.094 -0.246 0.000 1.026 333 V CA -0.730 61.392 62.300 -0.296 0.000 0.868 333 V CB 1.720 33.283 31.823 -0.433 0.000 0.982 333 V HN 0.088 nan 8.190 nan 0.000 0.443 337 V N 4.435 124.424 119.914 0.125 0.000 2.368 337 V HA 0.156 4.276 4.120 0.000 0.000 0.266 337 V C 1.045 177.248 176.094 0.183 0.000 1.045 337 V CA -0.044 62.378 62.300 0.202 0.000 0.899 337 V CB 0.471 32.444 31.823 0.251 0.000 1.006 337 V HN 0.679 nan 8.190 nan 0.000 0.470 338 L N 3.754 125.086 121.223 0.181 0.000 2.202 338 L HA 0.305 4.645 4.340 0.000 0.000 0.205 338 L C 0.870 177.803 176.870 0.104 0.000 1.083 338 L CA 0.748 55.670 54.840 0.137 0.000 0.790 338 L CB -0.038 42.106 42.059 0.142 0.000 0.942 338 L HN 0.501 nan 8.230 nan 0.000 0.452 339 R N -0.474 120.097 120.500 0.119 0.000 2.707 339 R HA 0.488 4.829 4.340 0.000 0.000 0.272 339 R C -1.410 174.940 176.300 0.084 0.000 1.011 339 R CA -0.638 55.479 56.100 0.027 0.000 0.893 339 R CB 1.928 32.204 30.300 -0.039 0.000 1.233 339 R HN 0.200 nan 8.270 nan 0.000 0.464 340 H N -2.369 116.673 119.070 -0.048 0.000 2.990 340 H HA 0.745 5.302 4.556 0.000 0.000 0.343 340 H C -0.223 174.971 175.328 -0.222 0.000 1.270 340 H CA -0.907 55.017 56.048 -0.207 0.000 1.118 340 H CB 1.244 30.929 29.762 -0.129 0.000 1.861 340 H HN 0.721 nan 8.280 nan 0.000 0.544 341 G N 0.000 108.660 108.800 -0.233 0.000 5.446 341 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 341 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 341 G CA 0.000 44.996 45.100 -0.173 0.000 0.502 341 G HN 0.000 nan 8.290 nan 0.000 0.925