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_C 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 0.000 174.635 174.600 0.058 0.000 1.055 244 S CA 0.000 58.225 58.200 0.041 0.000 1.107 244 S CB 0.000 63.224 63.200 0.039 0.000 0.593 245 N N 0.587 119.324 118.700 0.062 0.000 2.309 245 N HA 0.123 4.864 4.740 0.001 0.000 0.182 245 N C 1.789 177.376 175.510 0.129 0.000 1.018 245 N CA 1.797 54.898 53.050 0.085 0.000 0.876 245 N CB -0.476 38.053 38.487 0.069 0.000 0.972 245 N HN 0.775 nan 8.380 nan 0.000 0.434 246 A N 0.152 123.038 122.820 0.110 0.000 1.929 246 A HA -0.064 4.257 4.320 0.001 0.000 0.216 246 A C 1.729 179.423 177.584 0.183 0.000 1.176 246 A CA 1.359 53.489 52.037 0.154 0.000 0.628 246 A CB -0.343 18.709 19.000 0.087 0.000 0.816 246 A HN 0.224 nan 8.150 nan 0.000 0.444 247 D N 0.655 121.121 120.400 0.109 0.000 2.097 247 D HA -0.129 4.512 4.640 0.001 0.000 0.195 247 D C 1.230 177.573 176.300 0.071 0.000 0.989 247 D CA 1.424 55.468 54.000 0.075 0.000 0.827 247 D CB -0.418 40.410 40.800 0.047 0.000 0.966 247 D HN 0.384 nan 8.370 nan 0.000 0.456 248 D N 0.116 120.570 120.400 0.089 0.000 2.117 248 D HA -0.141 4.500 4.640 0.001 0.000 0.197 248 D C 1.912 178.272 176.300 0.100 0.000 0.987 248 D CA 0.368 54.415 54.000 0.078 0.000 0.829 248 D CB -0.538 40.312 40.800 0.083 0.000 0.961 248 D HN 0.186 nan 8.370 nan 0.000 0.460 249 F N 2.430 122.395 119.950 0.026 0.000 2.069 249 F HA -0.212 4.315 4.527 0.001 0.000 0.298 249 F C 2.134 177.945 175.800 0.019 0.000 1.113 249 F CA 1.494 59.514 58.000 0.033 0.000 1.214 249 F CB -0.095 38.931 39.000 0.044 0.000 0.978 249 F HN -0.212 nan 8.300 nan 0.000 0.474 250 E N 0.037 120.123 120.200 -0.191 0.000 2.118 250 E HA -0.170 4.181 4.350 0.001 0.000 0.195 250 E C 2.262 178.733 176.600 -0.214 0.000 0.992 250 E CA 1.859 58.092 56.400 -0.278 0.000 0.804 250 E CB -0.934 28.733 29.700 -0.053 0.000 0.741 250 E HN 0.458 nan 8.360 nan 0.000 0.458 251 T N 1.130 115.615 114.554 -0.114 0.000 2.720 251 T HA -0.167 4.184 4.350 0.001 0.000 0.268 251 T C 2.102 176.733 174.700 -0.114 0.000 1.037 251 T CA 1.897 63.945 62.100 -0.086 0.000 1.144 251 T CB -0.300 68.546 68.868 -0.038 0.000 0.864 251 T HN 0.321 nan 8.240 nan 0.000 0.444 252 S N 1.608 117.227 115.700 -0.135 0.000 2.402 252 S HA 0.008 4.479 4.470 0.001 0.000 0.229 252 S C 2.096 176.584 174.600 -0.187 0.000 1.021 252 S CA 0.705 58.827 58.200 -0.130 0.000 0.974 252 S CB -0.731 62.421 63.200 -0.081 0.000 0.800 252 S HN 0.468 nan 8.310 nan 0.000 0.484 253 L N 0.850 121.893 121.223 -0.301 0.000 2.072 253 L HA -0.044 4.296 4.340 0.001 0.000 0.205 253 L C 2.947 179.709 176.870 -0.181 0.000 1.079 253 L CA 1.578 56.255 54.840 -0.272 0.000 0.752 253 L CB -1.367 40.466 42.059 -0.376 0.000 0.906 253 L HN 0.356 nan 8.230 nan 0.000 0.436 254 T N -0.726 113.730 114.554 -0.163 0.000 2.915 254 T HA -0.169 4.181 4.350 0.001 0.000 0.269 254 T C 1.693 176.332 174.700 -0.101 0.000 1.071 254 T CA 1.070 63.099 62.100 -0.119 0.000 1.132 254 T CB -0.124 68.684 68.868 -0.099 0.000 0.878 254 T HN 0.343 nan 8.240 nan 0.000 0.479 255 E N 0.545 120.684 120.200 -0.101 0.000 2.204 255 E HA 0.000 4.351 4.350 0.001 0.000 0.195 255 E C 1.642 178.187 176.600 -0.093 0.000 0.990 255 E CA 0.623 56.972 56.400 -0.084 0.000 0.821 255 E CB -0.142 29.514 29.700 -0.074 0.000 0.750 255 E HN 0.454 nan 8.360 nan 0.000 0.477 256 L N 0.921 122.074 121.223 -0.116 0.000 2.599 256 L HA 0.056 4.396 4.340 0.001 0.000 0.230 256 L C 0.486 177.288 176.870 -0.114 0.000 1.141 256 L CA 0.207 54.965 54.840 -0.135 0.000 0.877 256 L CB -0.135 41.809 42.059 -0.192 0.000 1.009 256 L HN 0.036 nan 8.230 nan 0.000 0.447 257 E N 1.253 121.393 120.200 -0.100 0.000 2.283 257 E HA 0.262 4.612 4.350 0.001 0.000 0.267 257 E C -2.042 174.512 176.600 -0.075 0.000 1.045 257 E CA -1.965 54.380 56.400 -0.092 0.000 0.884 257 E CB 0.472 30.112 29.700 -0.100 0.000 1.106 257 E HN -0.036 nan 8.360 nan 0.000 0.408 258 P HA 0.140 nan 4.420 nan 0.000 0.275 258 P C -0.931 176.325 177.300 -0.074 0.000 1.227 258 P CA -0.391 62.662 63.100 -0.078 0.000 0.781 258 P CB 0.550 32.210 31.700 -0.067 0.000 0.906 259 L N 2.240 123.408 121.223 -0.092 0.000 2.418 259 L HA 0.193 4.534 4.340 0.001 0.000 0.265 259 L C 1.237 178.057 176.870 -0.082 0.000 1.143 259 L CA 0.026 54.822 54.840 -0.074 0.000 0.809 259 L CB -0.178 41.818 42.059 -0.105 0.000 1.124 259 L HN 0.408 nan 8.230 nan 0.000 0.456 260 E N 0.895 121.061 120.200 -0.058 0.000 2.392 260 E HA 0.071 4.422 4.350 0.001 0.000 0.259 260 E C -0.372 176.165 176.600 -0.105 0.000 1.108 260 E CA -0.731 55.636 56.400 -0.055 0.000 0.916 260 E CB 0.490 30.182 29.700 -0.014 0.000 0.989 260 E HN 0.176 nan 8.360 nan 0.000 0.432 261 K N 1.679 122.032 120.400 -0.078 0.000 2.448 261 K HA -0.092 4.228 4.320 0.001 0.000 0.278 261 K C -0.443 176.081 176.600 -0.128 0.000 1.009 261 K CA 0.582 56.806 56.287 -0.105 0.000 0.995 261 K CB 0.095 32.569 32.500 -0.044 0.000 0.917 261 K HN 0.488 nan 8.250 nan 0.000 0.481 262 D N -0.018 120.211 120.400 -0.286 0.000 3.070 262 D HA -0.193 4.447 4.640 0.001 0.000 0.210 262 D C -0.803 175.211 176.300 -0.476 0.000 1.103 262 D CA 1.429 55.211 54.000 -0.363 0.000 0.980 262 D CB -1.436 39.243 40.800 -0.201 0.000 1.100 262 D HN 0.577 nan 8.370 nan 0.000 0.423 263 A N -0.339 122.160 122.820 -0.535 0.000 2.312 263 A HA 0.714 5.035 4.320 0.001 0.000 0.328 263 A C -0.757 176.382 177.584 -0.741 0.000 1.158 263 A CA -0.357 51.421 52.037 -0.432 0.000 0.821 263 A CB 1.166 20.062 19.000 -0.173 0.000 1.170 263 A HN 0.102 nan 8.150 nan 0.000 0.490 264 Y N -0.252 119.902 120.300 -0.243 0.000 2.562 264 Y HA 0.571 5.122 4.550 0.002 0.000 0.345 264 Y C -0.364 175.522 175.900 -0.024 0.000 1.045 264 Y CA -0.545 57.446 58.100 -0.183 0.000 1.028 264 Y CB 2.077 40.291 38.460 -0.410 0.000 1.297 264 Y HN 0.519 nan 8.280 nan 0.000 0.463 265 I N 3.856 124.552 120.570 0.211 0.000 2.389 265 I HA 0.588 4.759 4.170 0.001 0.000 0.288 265 I C -0.802 175.454 176.117 0.231 0.000 0.999 265 I CA -0.994 60.437 61.300 0.218 0.000 1.129 265 I CB 1.299 39.397 38.000 0.164 0.000 1.288 265 I HN 0.400 nan 8.210 nan 0.000 0.444 266 V N 3.412 123.470 119.914 0.241 0.000 3.001 266 V HA 0.659 4.779 4.120 0.001 0.000 0.314 266 V C -0.573 175.660 176.094 0.231 0.000 1.099 266 V CA -0.940 61.505 62.300 0.242 0.000 0.989 266 V CB 2.029 34.018 31.823 0.277 0.000 1.040 266 V HN 0.816 nan 8.190 nan 0.000 0.434 267 R N 2.109 122.718 120.500 0.181 0.000 2.387 267 R HA 0.686 5.026 4.340 0.001 0.000 0.314 267 R C -1.879 174.490 176.300 0.115 0.000 0.958 267 R CA -0.760 55.435 56.100 0.160 0.000 0.846 267 R CB 1.585 31.913 30.300 0.046 0.000 1.147 267 R HN 0.735 nan 8.270 nan 0.000 0.447 268 L N 4.596 125.910 121.223 0.152 0.000 2.295 268 L HA 0.391 4.732 4.340 0.001 0.000 0.285 268 L C -0.606 176.214 176.870 -0.084 0.000 1.035 268 L CA -0.468 54.352 54.840 -0.034 0.000 0.806 268 L CB 1.939 43.979 42.059 -0.031 0.000 1.214 268 L HN 0.333 nan 8.230 nan 0.000 0.426 269 V N 4.421 124.175 119.914 -0.267 0.000 2.384 269 V HA 0.446 4.566 4.120 0.001 0.000 0.287 269 V C -0.525 175.386 176.094 -0.305 0.000 1.020 269 V CA -0.537 61.694 62.300 -0.116 0.000 0.850 269 V CB 1.060 32.855 31.823 -0.046 0.000 0.987 269 V HN 0.375 nan 8.190 nan 0.000 0.436 270 F N 2.858 122.850 119.950 0.070 0.000 2.436 270 F HA 0.722 5.249 4.527 0.001 0.000 0.340 270 F C 0.530 176.347 175.800 0.029 0.000 1.113 270 F CA -0.615 57.406 58.000 0.035 0.000 1.022 270 F CB 1.941 40.956 39.000 0.025 0.000 1.128 270 F HN 0.501 nan 8.300 nan 0.000 0.466 271 A N 2.541 125.452 122.820 0.150 0.000 3.297 271 A HA 0.587 4.908 4.320 0.001 0.000 0.304 271 A C 0.598 178.229 177.584 0.079 0.000 0.963 271 A CA 0.032 52.127 52.037 0.096 0.000 0.935 271 A CB -0.375 18.654 19.000 0.050 0.000 1.093 271 A HN 1.375 nan 8.150 nan 0.000 0.480 272 G N 0.415 109.272 108.800 0.095 0.000 2.145 272 G HA2 -0.021 3.940 3.960 0.001 0.000 0.176 272 G HA3 -0.021 3.940 3.960 0.001 0.000 0.176 272 G C 0.391 175.332 174.900 0.068 0.000 1.013 272 G CA 0.405 45.542 45.100 0.062 0.000 0.689 272 G HN 1.835 nan 8.290 nan 0.000 0.506 273 S N -0.469 115.299 115.700 0.114 0.000 2.671 273 S HA 0.823 5.294 4.470 0.001 0.000 0.272 273 S C 0.997 175.637 174.600 0.067 0.000 1.174 273 S CA 0.658 58.929 58.200 0.119 0.000 1.004 273 S CB 1.237 64.589 63.200 0.254 0.000 1.077 273 S HN 1.643 nan 8.310 nan 0.000 0.553 274 T N -0.557 114.031 114.554 0.057 0.000 2.754 274 T HA 0.417 4.768 4.350 0.001 0.000 0.286 274 T C 0.620 175.310 174.700 -0.017 0.000 0.997 274 T CA -0.110 62.000 62.100 0.016 0.000 0.982 274 T CB -0.509 68.368 68.868 0.015 0.000 1.027 274 T HN 1.064 nan 8.240 nan 0.000 0.529 275 T N -0.657 113.867 114.554 -0.050 0.000 2.937 275 T HA 0.139 4.489 4.350 0.001 0.000 0.316 275 T C 1.782 176.399 174.700 -0.138 0.000 1.079 275 T CA 0.020 62.054 62.100 -0.109 0.000 1.131 275 T CB 0.275 69.094 68.868 -0.083 0.000 1.000 275 T HN 0.942 nan 8.240 nan 0.000 0.549 276 T N 0.004 114.392 114.554 -0.276 0.000 2.788 276 T HA -0.157 4.194 4.350 0.001 0.000 0.268 276 T C 1.455 176.108 174.700 -0.079 0.000 1.044 276 T CA 1.319 63.247 62.100 -0.286 0.000 1.139 276 T CB -0.528 68.049 68.868 -0.485 0.000 0.867 276 T HN 0.720 nan 8.240 nan 0.000 0.454 277 E N 2.498 122.657 120.200 -0.069 0.000 2.023 277 E HA -0.035 4.316 4.350 0.001 0.000 0.196 277 E C -0.221 176.383 176.600 0.006 0.000 1.003 277 E CA 1.736 58.124 56.400 -0.019 0.000 0.809 277 E CB -1.511 28.176 29.700 -0.023 0.000 0.755 277 E HN 0.474 nan 8.360 nan 0.000 0.449 278 P HA -0.134 nan 4.420 nan 0.000 0.219 278 P C 0.956 178.272 177.300 0.027 0.000 1.146 278 P CA 1.110 64.217 63.100 0.011 0.000 0.808 278 P CB 0.032 31.734 31.700 0.004 0.000 0.779 279 I N -1.562 119.034 120.570 0.043 0.000 2.202 279 I HA -0.176 3.994 4.170 0.001 0.000 0.242 279 I C 2.195 178.361 176.117 0.081 0.000 1.091 279 I CA 1.228 62.571 61.300 0.071 0.000 1.368 279 I CB -0.756 37.331 38.000 0.144 0.000 1.058 279 I HN -0.182 nan 8.210 nan 0.000 0.410 280 V N 0.924 120.898 119.914 0.100 0.000 2.307 280 V HA -0.241 3.880 4.120 0.001 0.000 0.245 280 V C 2.665 178.829 176.094 0.116 0.000 1.045 280 V CA 2.243 64.621 62.300 0.130 0.000 1.024 280 V CB -0.685 31.217 31.823 0.131 0.000 0.651 280 V HN 0.586 nan 8.190 nan 0.000 0.449 281 S N -0.768 114.979 115.700 0.078 0.000 2.402 281 S HA -0.193 4.278 4.470 0.001 0.000 0.229 281 S C 2.156 176.790 174.600 0.056 0.000 1.021 281 S CA 1.604 59.843 58.200 0.065 0.000 0.974 281 S CB -0.532 62.694 63.200 0.043 0.000 0.800 281 S HN 0.476 nan 8.310 nan 0.000 0.484 282 S N 1.633 117.359 115.700 0.044 0.000 2.368 282 S HA 0.030 4.501 4.470 0.001 0.000 0.225 282 S C 1.832 176.448 174.600 0.026 0.000 1.030 282 S CA 1.238 59.450 58.200 0.020 0.000 0.999 282 S CB -0.673 62.532 63.200 0.009 0.000 0.844 282 S HN 0.589 nan 8.310 nan 0.000 0.459 283 L N 0.909 122.186 121.223 0.089 0.000 2.056 283 L HA -0.050 4.290 4.340 0.001 0.000 0.207 283 L C 2.885 179.926 176.870 0.285 0.000 1.078 283 L CA 1.462 56.429 54.840 0.212 0.000 0.749 283 L CB -0.792 41.422 42.059 0.258 0.000 0.901 283 L HN 0.380 nan 8.230 nan 0.000 0.433 284 S N -0.720 115.113 115.700 0.221 0.000 2.370 284 S HA -0.218 4.253 4.470 0.001 0.000 0.226 284 S C 2.008 176.677 174.600 0.116 0.000 1.033 284 S CA 2.187 60.501 58.200 0.190 0.000 1.011 284 S CB -0.262 63.023 63.200 0.142 0.000 0.852 284 S HN 0.442 nan 8.310 nan 0.000 0.457 285 T N 1.940 116.525 114.554 0.052 0.000 2.737 285 T HA 0.066 4.417 4.350 0.001 0.000 0.265 285 T C 2.123 176.780 174.700 -0.071 0.000 1.038 285 T CA 1.329 63.429 62.100 0.001 0.000 1.144 285 T CB -0.776 68.086 68.868 -0.010 0.000 0.866 285 T HN 0.548 nan 8.240 nan 0.000 0.434 286 A N 0.521 123.229 122.820 -0.186 0.000 1.933 286 A HA -0.071 4.250 4.320 0.001 0.000 0.218 286 A C 1.650 178.882 177.584 -0.587 0.000 1.175 286 A CA 1.411 53.164 52.037 -0.472 0.000 0.628 286 A CB -0.705 17.832 19.000 -0.771 0.000 0.814 286 A HN 0.647 nan 8.150 nan 0.000 0.444 287 Y N -1.619 118.748 120.300 0.111 0.000 2.467 287 Y HA 0.286 4.836 4.550 0.001 0.000 0.250 287 Y C 0.474 176.436 175.900 0.104 0.000 1.155 287 Y CA -0.604 57.566 58.100 0.117 0.000 1.249 287 Y CB 0.056 38.612 38.460 0.161 0.000 1.146 287 Y HN 0.412 nan 8.280 nan 0.000 0.524 288 D N 1.390 121.881 120.400 0.151 0.000 2.699 288 D HA -0.198 4.443 4.640 0.001 0.000 0.239 288 D C -0.544 175.850 176.300 0.157 0.000 1.136 288 D CA 0.723 54.798 54.000 0.126 0.000 0.668 288 D CB -1.213 39.650 40.800 0.106 0.000 1.060 288 D HN 0.570 nan 8.370 nan 0.000 0.429 289 I N -3.025 117.650 120.570 0.175 0.000 2.693 289 I HA 0.618 4.788 4.170 0.001 0.000 0.303 289 I C 0.186 176.377 176.117 0.124 0.000 1.025 289 I CA -1.471 59.924 61.300 0.158 0.000 1.086 289 I CB 1.705 39.797 38.000 0.153 0.000 1.268 289 I HN -0.175 nan 8.210 nan 0.000 0.440 290 K N 5.059 125.516 120.400 0.096 0.000 2.298 290 K HA 0.572 4.892 4.320 0.001 0.000 0.280 290 K C -1.203 175.437 176.600 0.067 0.000 1.032 290 K CA 0.034 56.368 56.287 0.078 0.000 0.958 290 K CB 0.538 33.076 32.500 0.062 0.000 0.978 290 K HN 0.714 nan 8.250 nan 0.000 0.472 291 I N 4.407 125.033 120.570 0.092 0.000 2.439 291 I HA 0.265 4.435 4.170 0.001 0.000 0.285 291 I C -0.676 175.512 176.117 0.118 0.000 1.021 291 I CA -0.923 60.441 61.300 0.107 0.000 1.091 291 I CB 1.770 39.867 38.000 0.161 0.000 1.242 291 I HN 0.517 nan 8.210 nan 0.000 0.439 292 N N 7.464 126.246 118.700 0.136 0.000 2.425 292 N HA 0.462 5.203 4.740 0.001 0.000 0.268 292 N C -0.465 175.151 175.510 0.176 0.000 0.991 292 N CA -0.410 52.739 53.050 0.165 0.000 0.931 292 N CB 2.235 40.864 38.487 0.236 0.000 1.130 292 N HN 0.492 nan 8.380 nan 0.000 0.493 293 I N 3.094 123.752 120.570 0.146 0.000 2.436 293 I HA 0.016 4.187 4.170 0.001 0.000 0.289 293 I C 1.584 177.788 176.117 0.145 0.000 1.083 293 I CA -0.087 61.303 61.300 0.149 0.000 1.372 293 I CB 0.739 38.809 38.000 0.116 0.000 1.408 293 I HN 0.390 nan 8.210 nan 0.000 0.516 294 L N 4.969 126.299 121.223 0.177 0.000 2.202 294 L HA 0.217 4.558 4.340 0.001 0.000 0.205 294 L C 0.831 177.808 176.870 0.179 0.000 1.083 294 L CA 0.723 55.664 54.840 0.168 0.000 0.790 294 L CB 0.034 42.206 42.059 0.189 0.000 0.942 294 L HN 0.629 nan 8.230 nan 0.000 0.452 295 E N -0.411 119.915 120.200 0.210 0.000 2.352 295 E HA 0.596 4.947 4.350 0.001 0.000 0.280 295 E C -1.742 174.927 176.600 0.114 0.000 0.930 295 E CA -0.562 55.947 56.400 0.183 0.000 0.765 295 E CB 2.376 32.250 29.700 0.290 0.000 1.219 295 E HN 0.030 nan 8.360 nan 0.000 0.434 296 A N 3.728 126.543 122.820 -0.009 0.000 2.343 296 A HA 0.591 4.912 4.320 0.001 0.000 0.308 296 A C -1.153 176.253 177.584 -0.296 0.000 1.092 296 A CA -0.743 51.219 52.037 -0.125 0.000 0.751 296 A CB 1.311 20.265 19.000 -0.078 0.000 1.203 296 A HN 0.463 nan 8.150 nan 0.000 0.452 297 N N 2.651 121.000 118.700 -0.586 0.000 2.648 297 N HA 0.416 5.156 4.740 0.001 0.000 0.261 297 N C -1.699 173.514 175.510 -0.496 0.000 1.138 297 N CA -0.213 52.459 53.050 -0.630 0.000 0.804 297 N CB 0.506 38.386 38.487 -1.011 0.000 1.237 297 N HN 0.459 nan 8.380 nan 0.000 0.532 298 I N 1.869 122.270 120.570 -0.281 0.000 2.619 298 I HA 0.363 4.534 4.170 0.001 0.000 0.292 298 I C -0.353 175.679 176.117 -0.142 0.000 1.100 298 I CA -0.515 60.660 61.300 -0.208 0.000 1.043 298 I CB 2.183 40.044 38.000 -0.232 0.000 1.239 298 I HN 0.234 nan 8.210 nan 0.000 0.420 299 K N 4.570 124.908 120.400 -0.104 0.000 2.292 299 K HA 0.451 4.772 4.320 0.001 0.000 0.257 299 K C -0.650 175.907 176.600 -0.071 0.000 0.940 299 K CA -0.593 55.650 56.287 -0.074 0.000 0.811 299 K CB 1.865 34.337 32.500 -0.047 0.000 1.120 299 K HN 0.433 nan 8.250 nan 0.000 0.428 300 N N 1.866 120.526 118.700 -0.067 0.000 2.500 300 N HA 0.090 4.831 4.740 0.001 0.000 0.236 300 N C -0.419 175.069 175.510 -0.038 0.000 1.022 300 N CA -0.331 52.684 53.050 -0.059 0.000 0.935 300 N CB 1.056 39.505 38.487 -0.064 0.000 1.147 300 N HN 0.559 nan 8.380 nan 0.000 0.512 301 T N -1.508 113.030 114.554 -0.027 0.000 2.910 301 T HA 0.230 4.580 4.350 0.001 0.000 0.279 301 T C 1.310 176.002 174.700 -0.013 0.000 0.989 301 T CA -0.745 61.345 62.100 -0.017 0.000 0.968 301 T CB 1.270 70.132 68.868 -0.009 0.000 1.135 301 T HN 0.453 nan 8.240 nan 0.000 0.562 302 K N 0.653 121.047 120.400 -0.009 0.000 2.147 302 K HA -0.068 4.253 4.320 0.001 0.000 0.205 302 K C 1.043 177.641 176.600 -0.004 0.000 1.049 302 K CA 1.190 57.473 56.287 -0.007 0.000 0.936 302 K CB -0.428 32.069 32.500 -0.005 0.000 0.722 302 K HN 0.379 nan 8.250 nan 0.000 0.446 303 N N 1.357 120.057 118.700 -0.001 0.000 2.362 303 N HA 0.119 4.859 4.740 0.001 0.000 0.211 303 N C 0.409 175.923 175.510 0.008 0.000 1.170 303 N CA 0.882 53.934 53.050 0.004 0.000 0.828 303 N CB 0.801 39.292 38.487 0.007 0.000 1.034 303 N HN 0.527 nan 8.380 nan 0.000 0.475 304 G N -0.372 108.429 108.800 0.002 0.000 2.582 304 G HA2 -0.213 3.748 3.960 0.001 0.000 0.222 304 G HA3 -0.213 3.748 3.960 0.001 0.000 0.222 304 G C -0.799 174.099 174.900 -0.003 0.000 1.311 304 G CA -0.826 44.276 45.100 0.003 0.000 0.915 304 G HN 0.122 nan 8.290 nan 0.000 0.528 305 T N 0.544 115.097 114.554 -0.003 0.000 2.771 305 T HA 0.557 4.908 4.350 0.001 0.000 0.291 305 T C 0.152 174.874 174.700 0.037 0.000 0.954 305 T CA -0.074 62.004 62.100 -0.036 0.000 1.045 305 T CB 1.383 70.173 68.868 -0.131 0.000 0.917 305 T HN 1.068 nan 8.240 nan 0.000 0.484 306 V N 2.787 122.714 119.914 0.021 0.000 2.588 306 V HA 0.915 5.035 4.120 0.001 0.000 0.304 306 V C 0.642 176.775 176.094 0.064 0.000 1.042 306 V CA -0.092 62.254 62.300 0.077 0.000 0.877 306 V CB 1.177 33.029 31.823 0.049 0.000 0.996 306 V HN 1.213 nan 8.190 nan 0.000 0.425 307 G N 4.034 112.934 108.800 0.167 0.000 2.240 307 G HA2 0.238 4.199 3.960 0.001 0.000 0.199 307 G HA3 0.238 4.199 3.960 0.001 0.000 0.199 307 G C -1.284 173.833 174.900 0.361 0.000 1.342 307 G CA 0.016 45.206 45.100 0.151 0.000 1.145 307 G HN 1.575 nan 8.290 nan 0.000 0.477 308 F N -1.051 119.008 119.950 0.183 0.000 2.645 308 F HA 0.887 5.415 4.527 0.001 0.000 0.310 308 F C -1.151 174.780 175.800 0.219 0.000 1.102 308 F CA -1.547 56.605 58.000 0.255 0.000 0.952 308 F CB 1.363 40.432 39.000 0.115 0.000 1.326 308 F HN 0.527 nan 8.300 nan 0.000 0.456 309 L N 2.681 124.238 121.223 0.557 0.000 2.365 309 L HA 0.747 5.087 4.340 0.001 0.000 0.273 309 L C -1.030 176.117 176.870 0.462 0.000 1.000 309 L CA -1.380 53.701 54.840 0.402 0.000 0.819 309 L CB 2.095 44.374 42.059 0.366 0.000 1.284 309 L HN 0.575 nan 8.230 nan 0.000 0.418 310 V N 4.523 124.686 119.914 0.415 0.000 2.370 310 V HA 0.458 4.578 4.120 0.001 0.000 0.283 310 V C -0.054 176.222 176.094 0.302 0.000 1.023 310 V CA -0.363 62.161 62.300 0.374 0.000 0.857 310 V CB 1.637 33.732 31.823 0.453 0.000 0.985 310 V HN 0.486 nan 8.190 nan 0.000 0.443 311 L N 4.606 125.998 121.223 0.283 0.000 2.362 311 L HA 0.557 4.898 4.340 0.001 0.000 0.275 311 L C -0.230 176.792 176.870 0.254 0.000 0.998 311 L CA -0.595 54.398 54.840 0.256 0.000 0.820 311 L CB 1.875 44.092 42.059 0.263 0.000 1.270 311 L HN 0.659 nan 8.230 nan 0.000 0.415 312 H N 4.628 123.774 119.070 0.127 0.000 2.517 312 H HA 0.480 5.037 4.556 0.002 0.000 0.317 312 H C -1.222 174.152 175.328 0.077 0.000 1.080 312 H CA -0.591 55.510 56.048 0.089 0.000 1.301 312 H CB 1.451 31.252 29.762 0.065 0.000 1.425 312 H HN 0.505 nan 8.280 nan 0.000 0.471 313 I N 8.929 129.288 120.570 -0.351 0.000 2.390 313 I HA 0.179 4.349 4.170 0.001 0.000 0.283 313 I C -1.618 174.209 176.117 -0.485 0.000 1.016 313 I CA -2.113 58.992 61.300 -0.325 0.000 1.151 313 I CB 2.156 40.037 38.000 -0.199 0.000 1.293 313 I HN 0.537 nan 8.210 nan 0.000 0.458 314 P HA -0.133 nan 4.420 nan 0.000 0.223 314 P C -0.349 176.931 177.300 -0.032 0.000 1.151 314 P CA 1.214 64.153 63.100 -0.268 0.000 0.787 314 P CB 0.248 31.903 31.700 -0.074 0.000 0.788 315 Y N -0.483 119.738 120.300 -0.132 0.000 2.436 315 Y HA 0.620 5.170 4.550 0.000 0.000 0.327 315 Y C -1.694 174.173 175.900 -0.054 0.000 1.138 315 Y CA -1.276 56.776 58.100 -0.080 0.000 1.042 315 Y CB 1.297 39.729 38.460 -0.045 0.000 1.302 315 Y HN -0.219 nan 8.280 nan 0.000 0.439 316 I N 5.341 125.357 120.570 -0.923 0.000 2.743 316 I HA 0.430 4.601 4.170 0.001 0.000 0.292 316 I C -0.959 174.680 176.117 -0.796 0.000 1.343 316 I CA -0.470 60.403 61.300 -0.712 0.000 1.038 316 I CB 1.870 39.647 38.000 -0.371 0.000 1.311 316 I HN 0.767 nan 8.210 nan 0.000 0.426 317 S N 3.892 119.287 115.700 -0.508 0.000 2.584 317 S HA 0.110 4.581 4.470 0.001 0.000 0.270 317 S C 1.285 175.824 174.600 -0.102 0.000 1.346 317 S CA 0.195 58.261 58.200 -0.224 0.000 1.018 317 S CB 1.472 64.680 63.200 0.013 0.000 0.899 317 S HN 0.848 nan 8.310 nan 0.000 0.542 318 S N 1.717 117.402 115.700 -0.025 0.000 2.368 318 S HA -0.123 4.347 4.470 0.001 0.000 0.225 318 S C 1.722 176.345 174.600 0.038 0.000 1.030 318 S CA 1.148 59.369 58.200 0.035 0.000 0.999 318 S CB -1.139 62.089 63.200 0.046 0.000 0.844 318 S HN 0.619 nan 8.310 nan 0.000 0.459 319 V N 2.813 122.743 119.914 0.027 0.000 2.295 319 V HA -0.156 3.965 4.120 0.001 0.000 0.246 319 V C 2.465 178.564 176.094 0.010 0.000 1.049 319 V CA 2.233 64.548 62.300 0.025 0.000 1.024 319 V CB -0.823 31.025 31.823 0.041 0.000 0.648 319 V HN 0.446 nan 8.190 nan 0.000 0.447 320 D N -0.797 119.605 120.400 0.004 0.000 2.178 320 D HA -0.133 4.507 4.640 0.001 0.000 0.202 320 D C 1.848 178.025 176.300 -0.206 0.000 0.974 320 D CA 0.942 54.906 54.000 -0.059 0.000 0.841 320 D CB -0.209 40.603 40.800 0.020 0.000 0.953 320 D HN 0.423 nan 8.370 nan 0.000 0.478 321 F N 1.621 121.375 119.950 -0.327 0.000 2.171 321 F HA -0.019 4.509 4.527 0.001 0.000 0.300 321 F C 2.229 177.881 175.800 -0.247 0.000 1.090 321 F CA 1.459 59.211 58.000 -0.413 0.000 1.293 321 F CB -0.509 38.164 39.000 -0.545 0.000 1.013 321 F HN -0.053 nan 8.300 nan 0.000 0.486 322 G N 0.086 108.784 108.800 -0.170 0.000 2.421 322 G HA2 -0.265 3.695 3.960 0.001 0.000 0.216 322 G HA3 -0.265 3.695 3.960 0.001 0.000 0.216 322 G C 1.811 176.612 174.900 -0.165 0.000 1.171 322 G CA 0.824 45.813 45.100 -0.185 0.000 0.775 322 G HN 0.328 nan 8.290 nan 0.000 0.543 323 K N -0.541 119.788 120.400 -0.118 0.000 2.057 323 K HA -0.027 4.294 4.320 0.001 0.000 0.207 323 K C 2.151 178.688 176.600 -0.106 0.000 1.049 323 K CA 1.052 57.308 56.287 -0.051 0.000 0.931 323 K CB -0.350 32.208 32.500 0.097 0.000 0.714 323 K HN 0.328 nan 8.250 nan 0.000 0.440 324 F N 2.474 122.078 119.950 -0.577 0.000 2.065 324 F HA -0.299 4.228 4.527 0.001 0.000 0.298 324 F C 2.438 178.044 175.800 -0.325 0.000 1.112 324 F CA 1.905 59.568 58.000 -0.560 0.000 1.212 324 F CB -0.091 38.505 39.000 -0.674 0.000 0.975 324 F HN 0.085 nan 8.300 nan 0.000 0.476 325 E N 0.331 120.405 120.200 -0.209 0.000 2.072 325 E HA -0.282 4.069 4.350 0.001 0.000 0.191 325 E C 2.350 178.822 176.600 -0.214 0.000 0.985 325 E CA 1.339 57.578 56.400 -0.269 0.000 0.801 325 E CB -0.292 29.190 29.700 -0.364 0.000 0.750 325 E HN 0.468 nan 8.360 nan 0.000 0.452 326 K N 0.841 121.143 120.400 -0.163 0.000 2.063 326 K HA -0.257 4.063 4.320 0.001 0.000 0.208 326 K C 2.151 178.693 176.600 -0.097 0.000 1.048 326 K CA 1.833 58.055 56.287 -0.108 0.000 0.928 326 K CB -0.129 32.329 32.500 -0.069 0.000 0.713 326 K HN 0.135 nan 8.250 nan 0.000 0.442 327 E N 0.593 120.739 120.200 -0.090 0.000 2.077 327 E HA -0.193 4.158 4.350 0.001 0.000 0.193 327 E C 2.096 178.616 176.600 -0.133 0.000 0.989 327 E CA 1.036 57.392 56.400 -0.074 0.000 0.800 327 E CB -0.054 29.640 29.700 -0.011 0.000 0.746 327 E HN 0.356 nan 8.360 nan 0.000 0.452 328 L N 0.589 121.678 121.223 -0.223 0.000 2.017 328 L HA -0.187 4.153 4.340 0.001 0.000 0.208 328 L C 2.590 179.359 176.870 -0.168 0.000 1.073 328 L CA 0.966 55.665 54.840 -0.235 0.000 0.745 328 L CB -0.381 41.480 42.059 -0.329 0.000 0.894 328 L HN 0.257 nan 8.230 nan 0.000 0.432 329 I N -0.047 120.433 120.570 -0.149 0.000 2.151 329 I HA -0.345 3.826 4.170 0.001 0.000 0.243 329 I C 2.416 178.483 176.117 -0.084 0.000 1.080 329 I CA 1.568 62.801 61.300 -0.112 0.000 1.339 329 I CB -0.319 37.621 38.000 -0.100 0.000 1.039 329 I HN 0.303 nan 8.210 nan 0.000 0.409 330 E N 0.391 120.546 120.200 -0.074 0.000 2.160 330 E HA -0.200 4.151 4.350 0.001 0.000 0.195 330 E C 1.923 178.496 176.600 -0.046 0.000 0.991 330 E CA 0.897 57.266 56.400 -0.052 0.000 0.810 330 E CB -0.030 29.645 29.700 -0.042 0.000 0.742 330 E HN 0.438 nan 8.360 nan 0.000 0.466 331 R N 0.356 120.822 120.500 -0.057 0.000 2.320 331 R HA 0.069 4.410 4.340 0.001 0.000 0.211 331 R C -0.027 176.248 176.300 -0.042 0.000 0.931 331 R CA 0.068 56.145 56.100 -0.039 0.000 1.071 331 R CB 0.126 30.405 30.300 -0.034 0.000 1.025 331 R HN 0.133 nan 8.270 nan 0.000 0.495 332 Q N -0.318 119.446 119.800 -0.060 0.000 2.457 332 Q HA -0.160 4.181 4.340 0.001 0.000 0.283 332 Q C -1.029 174.908 176.000 -0.106 0.000 1.234 332 Q CA 0.406 56.169 55.803 -0.066 0.000 0.877 332 Q CB -1.366 27.351 28.738 -0.034 0.000 1.250 332 Q HN 0.111 nan 8.270 nan 0.000 0.481 333 V N 0.812 120.624 119.914 -0.170 0.000 2.394 333 V HA 0.306 4.426 4.120 0.001 0.000 0.282 333 V C 0.607 176.549 176.094 -0.253 0.000 1.031 333 V CA -0.593 61.522 62.300 -0.309 0.000 0.881 333 V CB 1.658 33.205 31.823 -0.461 0.000 0.982 333 V HN 0.084 nan 8.190 nan 0.000 0.451 337 V N 4.429 124.422 119.914 0.130 0.000 2.348 337 V HA 0.168 4.289 4.120 0.001 0.000 0.270 337 V C 1.012 177.217 176.094 0.185 0.000 1.037 337 V CA -0.071 62.354 62.300 0.208 0.000 0.872 337 V CB 0.536 32.516 31.823 0.261 0.000 1.002 337 V HN 0.678 nan 8.190 nan 0.000 0.464 338 L N 3.744 125.076 121.223 0.181 0.000 2.168 338 L HA 0.309 4.649 4.340 0.001 0.000 0.203 338 L C 0.887 177.818 176.870 0.102 0.000 1.078 338 L CA 0.743 55.664 54.840 0.135 0.000 0.780 338 L CB -0.032 42.111 42.059 0.140 0.000 0.939 338 L HN 0.494 nan 8.230 nan 0.000 0.451 339 R N -0.472 120.097 120.500 0.115 0.000 2.740 339 R HA 0.492 4.833 4.340 0.001 0.000 0.273 339 R C -1.398 174.947 176.300 0.074 0.000 0.998 339 R CA -0.633 55.482 56.100 0.025 0.000 0.900 339 R CB 1.945 32.220 30.300 -0.041 0.000 1.223 339 R HN 0.202 nan 8.270 nan 0.000 0.466 340 H N -2.396 116.637 119.070 -0.061 0.000 2.990 340 H HA 0.735 5.292 4.556 0.001 0.000 0.343 340 H C -0.185 175.002 175.328 -0.234 0.000 1.270 340 H CA -0.913 54.999 56.048 -0.227 0.000 1.118 340 H CB 1.211 30.874 29.762 -0.165 0.000 1.861 340 H HN 0.715 nan 8.280 nan 0.000 0.544 341 G N 0.000 108.646 108.800 -0.256 0.000 5.446 341 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 341 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 341 G CA 0.000 44.987 45.100 -0.188 0.000 0.502 341 G HN 0.000 nan 8.290 nan 0.000 0.925