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 2c2v_1_S DATA FIRST_RESID 227 DATA SEQUENCE DIPDYLCGKI SFELMREPCI TPSGITYDRK DIEEHLQRVG HFNPVTRSPL DATA SEQUENCE TQEQLIPNLA MKEVIDAFIS ENGWV 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 227 D HA 0.000 nan 4.640 nan 0.000 0.000 227 D C 0.000 176.255 176.300 -0.075 0.000 0.000 227 D CA 0.000 53.978 54.000 -0.037 0.000 0.000 227 D CB 0.000 40.827 40.800 0.045 0.000 0.000 228 I N -0.304 120.138 120.570 -0.213 0.000 2.606 228 I HA 0.275 4.445 4.170 0.000 0.000 0.275 228 I C -2.769 173.064 176.117 -0.473 0.000 1.220 228 I CA -1.287 59.807 61.300 -0.343 0.000 1.098 228 I CB 1.451 39.195 38.000 -0.428 0.000 1.321 228 I HN -0.056 nan 8.210 nan 0.000 0.468 229 P HA 0.315 nan 4.420 nan 0.000 0.276 229 P C 0.047 176.869 177.300 -0.797 0.000 1.252 229 P CA -0.083 62.572 63.100 -0.742 0.000 0.802 229 P CB 1.607 32.618 31.700 -1.149 0.000 1.035 230 D N -0.570 119.463 120.400 -0.612 0.000 2.084 230 D HA -0.180 4.460 4.640 0.000 0.000 0.196 230 D C 1.689 177.765 176.300 -0.373 0.000 0.985 230 D CA 1.274 55.029 54.000 -0.409 0.000 0.826 230 D CB -0.830 39.806 40.800 -0.273 0.000 0.978 230 D HN 0.535 nan 8.370 nan 0.000 0.456 231 Y N -0.596 119.576 120.300 -0.214 0.000 2.374 231 Y HA -0.175 4.375 4.550 0.000 0.000 0.277 231 Y C 0.939 176.695 175.900 -0.240 0.000 1.212 231 Y CA 0.486 58.459 58.100 -0.212 0.000 1.334 231 Y CB -0.715 37.641 38.460 -0.173 0.000 0.970 231 Y HN -0.011 nan 8.280 nan 0.000 0.568 232 L N 0.010 121.041 121.223 -0.321 0.000 2.928 232 L HA 0.281 4.621 4.340 0.000 0.000 0.246 232 L C -0.397 176.329 176.870 -0.240 0.000 1.239 232 L CA -0.586 54.100 54.840 -0.256 0.000 1.035 232 L CB 0.085 41.873 42.059 -0.452 0.000 1.360 232 L HN 0.328 nan 8.230 nan 0.000 0.529 233 C N -0.185 118.971 119.300 -0.240 0.000 2.382 233 C HA 0.737 5.197 4.460 0.000 0.000 0.327 233 C C 1.245 176.120 174.990 -0.190 0.000 1.250 233 C CA -1.340 57.532 59.018 -0.242 0.000 1.707 233 C CB 0.832 28.367 27.740 -0.341 0.000 2.272 233 C HN 0.614 nan 8.230 nan 0.000 0.506 234 G N 3.107 111.846 108.800 -0.101 0.000 2.368 234 G HA2 0.097 4.057 3.960 0.000 0.000 0.233 234 G HA3 0.097 4.057 3.960 0.000 0.000 0.233 234 G C 0.776 175.653 174.900 -0.038 0.000 1.267 234 G CA 0.007 45.105 45.100 -0.004 0.000 0.873 234 G HN 0.829 nan 8.290 nan 0.000 0.539 235 K N 2.065 122.486 120.400 0.035 0.000 2.067 235 K HA 0.034 4.354 4.320 0.000 0.000 0.203 235 K C 2.530 179.318 176.600 0.313 0.000 1.048 235 K CA 0.513 56.838 56.287 0.063 0.000 0.954 235 K CB -0.186 32.327 32.500 0.022 0.000 0.737 235 K HN 0.637 nan 8.250 nan 0.000 0.444 236 I N 1.704 122.474 120.570 0.333 0.000 2.039 236 I HA -0.342 3.829 4.170 0.000 0.000 0.233 236 I C 2.608 178.943 176.117 0.363 0.000 1.040 236 I CA 2.033 63.507 61.300 0.289 0.000 1.308 236 I CB -0.828 37.276 38.000 0.172 0.000 1.035 236 I HN 0.163 nan 8.210 nan 0.000 0.392 237 S N -0.289 115.559 115.700 0.247 0.000 2.447 237 S HA -0.174 4.296 4.470 0.000 0.000 0.233 237 S C 1.391 176.212 174.600 0.368 0.000 1.006 237 S CA 0.879 59.223 58.200 0.239 0.000 0.957 237 S CB -0.411 62.875 63.200 0.144 0.000 0.773 237 S HN 0.509 nan 8.310 nan 0.000 0.507 238 F N 0.450 120.395 119.950 -0.009 0.000 2.502 238 F HA -0.174 4.353 4.527 0.001 0.000 0.480 238 F C 0.735 176.498 175.800 -0.060 0.000 0.543 238 F CA 1.177 59.157 58.000 -0.033 0.000 1.350 238 F CB -1.311 37.678 39.000 -0.017 0.000 1.999 238 F HN 0.320 nan 8.300 nan 0.000 0.267 239 E N -0.171 120.070 120.200 0.068 0.000 3.262 239 E HA 0.543 4.893 4.350 0.000 0.000 0.257 239 E C -0.643 175.912 176.600 -0.075 0.000 1.195 239 E CA -1.042 55.350 56.400 -0.013 0.000 1.160 239 E CB 0.668 30.407 29.700 0.064 0.000 1.416 239 E HN 0.033 nan 8.360 nan 0.000 0.630 240 L N 0.937 122.130 121.223 -0.050 0.000 2.350 240 L HA 0.269 4.609 4.340 0.000 0.000 0.275 240 L C -0.543 176.308 176.870 -0.032 0.000 1.099 240 L CA 0.254 55.046 54.840 -0.080 0.000 0.808 240 L CB 0.763 42.812 42.059 -0.016 0.000 1.149 240 L HN 0.427 nan 8.230 nan 0.000 0.442 241 M N 5.249 124.819 119.600 -0.049 0.000 2.156 241 M HA 0.242 4.722 4.480 0.000 0.000 0.345 241 M C 1.068 177.376 176.300 0.013 0.000 1.398 241 M CA -0.087 55.204 55.300 -0.014 0.000 1.148 241 M CB 0.705 33.288 32.600 -0.029 0.000 1.663 241 M HN 0.574 nan 8.290 nan 0.000 0.464 242 R N 2.425 122.943 120.500 0.031 0.000 2.193 242 R HA -0.036 4.304 4.340 0.000 0.000 0.213 242 R C 0.156 176.475 176.300 0.030 0.000 1.055 242 R CA 0.834 56.957 56.100 0.037 0.000 0.995 242 R CB -0.194 30.134 30.300 0.047 0.000 0.893 242 R HN 0.717 nan 8.270 nan 0.000 0.459 243 E N 1.201 121.418 120.200 0.027 0.000 3.352 243 E HA 0.327 4.677 4.350 0.000 0.000 0.254 243 E C -2.663 173.949 176.600 0.021 0.000 1.229 243 E CA -2.069 54.346 56.400 0.024 0.000 0.949 243 E CB 1.482 31.197 29.700 0.025 0.000 1.373 243 E HN -0.116 nan 8.360 nan 0.000 0.392 244 P HA -0.077 nan 4.420 nan 0.000 0.255 244 P C -0.584 176.722 177.300 0.010 0.000 1.173 244 P CA 0.396 63.498 63.100 0.003 0.000 0.780 244 P CB -0.048 31.645 31.700 -0.011 0.000 0.758 245 C N 3.755 123.073 119.300 0.031 0.000 2.614 245 C HA 0.836 5.296 4.460 0.000 0.000 0.320 245 C C -0.329 174.688 174.990 0.045 0.000 1.200 245 C CA -1.229 57.809 59.018 0.032 0.000 1.700 245 C CB 0.631 28.391 27.740 0.034 0.000 2.275 245 C HN 0.491 nan 8.230 nan 0.000 0.492 246 I N 0.671 121.255 120.570 0.024 0.000 2.957 246 I HA 0.789 4.959 4.170 0.000 0.000 0.310 246 I C -0.121 176.014 176.117 0.031 0.000 1.063 246 I CA 0.182 61.483 61.300 0.002 0.000 1.033 246 I CB 2.405 40.387 38.000 -0.030 0.000 1.230 246 I HN 0.988 nan 8.210 nan 0.000 0.447 247 T N 4.673 119.245 114.554 0.030 0.000 2.909 247 T HA 0.494 4.844 4.350 0.000 0.000 0.299 247 T C -2.287 172.430 174.700 0.028 0.000 1.073 247 T CA -1.748 60.384 62.100 0.053 0.000 0.999 247 T CB 1.831 70.778 68.868 0.132 0.000 1.098 247 T HN 0.380 nan 8.240 nan 0.000 0.477 248 P HA -0.125 nan 4.420 nan 0.000 0.216 248 P C 1.296 178.608 177.300 0.020 0.000 1.157 248 P CA 1.362 64.473 63.100 0.019 0.000 0.880 248 P CB 0.027 31.741 31.700 0.023 0.000 0.791 249 S N -2.046 113.672 115.700 0.031 0.000 2.603 249 S HA 0.228 4.698 4.470 0.000 0.000 0.229 249 S C 1.416 176.019 174.600 0.005 0.000 0.972 249 S CA 0.668 58.882 58.200 0.023 0.000 0.935 249 S CB -0.925 62.298 63.200 0.038 0.000 0.769 249 S HN 0.375 nan 8.310 nan 0.000 0.536 250 G N 1.384 110.183 108.800 -0.002 0.000 2.270 250 G HA2 -0.148 3.812 3.960 0.000 0.000 0.224 250 G HA3 -0.148 3.812 3.960 0.000 0.000 0.224 250 G C -0.340 174.520 174.900 -0.067 0.000 1.079 250 G CA -0.442 44.640 45.100 -0.030 0.000 0.807 250 G HN 0.399 nan 8.290 nan 0.000 0.492 251 I N 0.817 121.336 120.570 -0.084 0.000 2.608 251 I HA 0.499 4.669 4.170 0.000 0.000 0.295 251 I C 0.354 176.282 176.117 -0.314 0.000 1.049 251 I CA -0.468 60.706 61.300 -0.210 0.000 1.063 251 I CB 2.097 39.977 38.000 -0.200 0.000 1.248 251 I HN 0.150 nan 8.210 nan 0.000 0.424 252 T N 4.510 118.803 114.554 -0.435 0.000 2.797 252 T HA 0.674 5.024 4.350 0.000 0.000 0.279 252 T C -0.773 173.588 174.700 -0.565 0.000 0.991 252 T CA -0.586 61.296 62.100 -0.363 0.000 0.979 252 T CB 1.151 69.910 68.868 -0.181 0.000 0.943 252 T HN 0.258 nan 8.240 nan 0.000 0.444 253 Y N -0.014 120.253 120.300 -0.056 0.000 2.524 253 Y HA 0.335 4.885 4.550 -0.000 0.000 0.344 253 Y C 0.545 176.422 175.900 -0.038 0.000 1.012 253 Y CA -1.358 56.709 58.100 -0.054 0.000 1.068 253 Y CB 1.269 39.688 38.460 -0.067 0.000 1.249 253 Y HN 0.543 nan 8.280 nan 0.000 0.468 254 D N 2.792 123.260 120.400 0.114 0.000 2.426 254 D HA -0.047 4.593 4.640 0.000 0.000 0.261 254 D C 1.308 177.660 176.300 0.086 0.000 1.245 254 D CA 0.586 54.635 54.000 0.081 0.000 0.917 254 D CB 0.456 41.294 40.800 0.065 0.000 1.123 254 D HN 0.667 nan 8.370 nan 0.000 0.508 255 R N 3.841 124.379 120.500 0.064 0.000 2.259 255 R HA -0.348 3.992 4.340 0.000 0.000 0.247 255 R C 1.686 178.003 176.300 0.030 0.000 1.114 255 R CA 2.601 58.727 56.100 0.044 0.000 0.926 255 R CB -0.048 30.270 30.300 0.029 0.000 0.937 255 R HN 0.335 nan 8.270 nan 0.000 0.434 256 K N -0.406 120.013 120.400 0.031 0.000 2.144 256 K HA -0.213 4.107 4.320 0.000 0.000 0.209 256 K C 1.458 178.070 176.600 0.020 0.000 1.047 256 K CA 2.407 58.709 56.287 0.025 0.000 0.927 256 K CB -0.131 32.388 32.500 0.032 0.000 0.716 256 K HN 0.446 nan 8.250 nan 0.000 0.454 257 D N -0.426 119.988 120.400 0.023 0.000 2.297 257 D HA -0.048 4.592 4.640 0.000 0.000 0.233 257 D C 1.608 177.884 176.300 -0.040 0.000 1.056 257 D CA 0.507 54.516 54.000 0.015 0.000 0.938 257 D CB -0.358 40.472 40.800 0.050 0.000 1.048 257 D HN -0.055 nan 8.370 nan 0.000 0.442 258 I N 1.285 121.770 120.570 -0.142 0.000 2.271 258 I HA -0.401 3.769 4.170 0.000 0.000 0.252 258 I C 1.684 177.736 176.117 -0.109 0.000 1.043 258 I CA 1.767 62.898 61.300 -0.281 0.000 1.337 258 I CB -0.092 37.716 38.000 -0.320 0.000 1.024 258 I HN 0.131 nan 8.210 nan 0.000 0.437 259 E N -0.539 119.635 120.200 -0.044 0.000 2.046 259 E HA -0.217 4.133 4.350 0.000 0.000 0.190 259 E C 2.145 178.752 176.600 0.011 0.000 0.982 259 E CA 1.147 57.537 56.400 -0.017 0.000 0.800 259 E CB -0.243 29.452 29.700 -0.007 0.000 0.756 259 E HN 0.572 nan 8.360 nan 0.000 0.449 260 E N 0.308 120.519 120.200 0.019 0.000 2.048 260 E HA -0.307 4.043 4.350 0.000 0.000 0.202 260 E C 2.081 178.700 176.600 0.031 0.000 1.021 260 E CA 1.768 58.182 56.400 0.022 0.000 0.825 260 E CB -0.241 29.474 29.700 0.026 0.000 0.756 260 E HN 0.338 nan 8.360 nan 0.000 0.454 261 H N 0.273 119.289 119.070 -0.090 0.000 2.357 261 H HA -0.154 4.402 4.556 -0.000 0.000 0.296 261 H C 2.137 177.399 175.328 -0.110 0.000 1.108 261 H CA 1.899 57.871 56.048 -0.127 0.000 1.273 261 H CB -0.133 29.495 29.762 -0.223 0.000 1.367 261 H HN 0.099 nan 8.280 nan 0.000 0.498 262 L N 0.434 121.725 121.223 0.114 0.000 2.027 262 L HA -0.169 4.171 4.340 0.000 0.000 0.206 262 L C 2.514 179.442 176.870 0.095 0.000 1.074 262 L CA 1.488 56.392 54.840 0.108 0.000 0.745 262 L CB -0.476 41.622 42.059 0.066 0.000 0.898 262 L HN 0.580 nan 8.230 nan 0.000 0.433 263 Q N -0.187 119.648 119.800 0.058 0.000 2.482 263 Q HA -0.117 4.223 4.340 0.000 0.000 0.209 263 Q C 1.444 177.438 176.000 -0.010 0.000 0.961 263 Q CA 0.814 56.652 55.803 0.059 0.000 0.945 263 Q CB 0.162 28.924 28.738 0.040 0.000 1.012 263 Q HN 0.412 nan 8.270 nan 0.000 0.515 264 R N -0.691 119.769 120.500 -0.067 0.000 2.517 264 R HA 0.223 4.563 4.340 0.000 0.000 0.265 264 R C 0.860 177.090 176.300 -0.117 0.000 0.921 264 R CA 0.150 56.205 56.100 -0.074 0.000 1.054 264 R CB 1.320 31.585 30.300 -0.059 0.000 1.340 264 R HN 0.025 nan 8.270 nan 0.000 0.551 265 V N -0.045 119.731 119.914 -0.230 0.000 3.380 265 V HA 0.414 4.534 4.120 0.000 0.000 0.307 265 V C 0.296 176.315 176.094 -0.125 0.000 1.434 265 V CA 0.347 62.525 62.300 -0.204 0.000 1.075 265 V CB 0.631 32.212 31.823 -0.403 0.000 0.954 265 V HN 0.466 nan 8.190 nan 0.000 0.444 266 G N 0.462 109.191 108.800 -0.119 0.000 2.692 266 G HA2 -0.194 3.766 3.960 0.000 0.000 0.686 266 G HA3 -0.194 3.766 3.960 0.000 0.000 0.686 266 G C -0.397 174.658 174.900 0.259 0.000 1.243 266 G CA -0.568 44.540 45.100 0.013 0.000 0.782 266 G HN 0.618 nan 8.290 nan 0.000 0.625 267 H N 0.098 119.252 119.070 0.140 0.000 5.096 267 H HA 0.308 4.864 4.556 -0.000 0.000 0.161 267 H C 0.706 176.202 175.328 0.281 0.000 0.953 267 H CA 1.173 57.312 56.048 0.152 0.000 1.391 267 H CB -1.017 28.809 29.762 0.107 0.000 1.595 267 H HN 0.706 nan 8.280 nan 0.000 0.935 268 F N -1.374 118.720 119.950 0.239 0.000 2.693 268 F HA 0.238 4.764 4.527 -0.000 0.000 0.309 268 F C -1.184 174.693 175.800 0.129 0.000 1.129 268 F CA -1.540 56.559 58.000 0.165 0.000 0.948 268 F CB 1.185 40.264 39.000 0.130 0.000 1.315 268 F HN -0.017 nan 8.300 nan 0.000 0.447 269 N N 2.956 121.656 118.700 -0.001 0.000 2.431 269 N HA 0.200 4.940 4.740 0.000 0.000 0.265 269 N C -2.005 173.400 175.510 -0.176 0.000 1.184 269 N CA -1.344 51.632 53.050 -0.123 0.000 0.943 269 N CB 1.401 39.929 38.487 0.069 0.000 1.080 269 N HN 0.411 nan 8.380 nan 0.000 0.477 270 P HA -0.113 nan 4.420 nan 0.000 0.222 270 P C 0.782 178.117 177.300 0.058 0.000 1.142 270 P CA 0.849 63.781 63.100 -0.280 0.000 0.788 270 P CB 0.508 31.960 31.700 -0.413 0.000 0.767 271 V N -2.468 117.523 119.914 0.128 0.000 3.562 271 V HA 0.020 4.140 4.120 0.000 0.000 0.270 271 V C 1.764 177.941 176.094 0.139 0.000 1.418 271 V CA 1.606 63.993 62.300 0.145 0.000 1.033 271 V CB -0.036 31.863 31.823 0.126 0.000 0.820 271 V HN 0.183 nan 8.190 nan 0.000 0.441 272 T N -3.654 110.991 114.554 0.151 0.000 3.003 272 T HA 0.197 4.547 4.350 0.000 0.000 0.261 272 T C 1.191 175.991 174.700 0.167 0.000 1.003 272 T CA -0.090 62.086 62.100 0.125 0.000 0.917 272 T CB 0.337 69.260 68.868 0.093 0.000 1.084 272 T HN 0.207 nan 8.240 nan 0.000 0.522 273 R N 0.283 120.951 120.500 0.280 0.000 3.997 273 R HA -0.167 4.173 4.340 0.000 0.000 0.431 273 R C 0.588 177.057 176.300 0.282 0.000 1.066 273 R CA 1.037 57.374 56.100 0.396 0.000 1.382 273 R CB -2.732 27.672 30.300 0.172 0.000 1.978 273 R HN 0.608 nan 8.270 nan 0.000 0.550 274 S N 2.106 117.924 115.700 0.196 0.000 2.558 274 S HA 0.173 4.643 4.470 0.000 0.000 0.291 274 S C -1.816 172.896 174.600 0.186 0.000 1.306 274 S CA -0.841 57.450 58.200 0.152 0.000 1.056 274 S CB 0.718 63.981 63.200 0.106 0.000 0.836 274 S HN 0.019 nan 8.310 nan 0.000 0.504 275 P HA 0.238 nan 4.420 nan 0.000 0.270 275 P C -0.921 176.459 177.300 0.132 0.000 1.216 275 P CA -0.143 63.056 63.100 0.164 0.000 0.788 275 P CB 0.226 31.993 31.700 0.111 0.000 0.883 276 L N 0.380 121.676 121.223 0.123 0.000 3.349 276 L HA 0.433 4.773 4.340 0.000 0.000 0.265 276 L C -0.925 175.930 176.870 -0.025 0.000 0.964 276 L CA 0.147 55.015 54.840 0.047 0.000 1.103 276 L CB 0.876 42.953 42.059 0.029 0.000 1.838 276 L HN 0.692 nan 8.230 nan 0.000 0.527 277 T N 0.185 114.692 114.554 -0.078 0.000 2.804 277 T HA 0.394 4.744 4.350 0.000 0.000 0.290 277 T C 0.198 174.818 174.700 -0.133 0.000 1.099 277 T CA -0.220 61.765 62.100 -0.190 0.000 1.011 277 T CB 1.530 70.255 68.868 -0.238 0.000 1.291 277 T HN 0.603 nan 8.240 nan 0.000 0.523 278 Q N 0.539 120.244 119.800 -0.158 0.000 2.049 278 Q HA -0.073 4.267 4.340 0.000 0.000 0.198 278 Q C 1.734 177.695 176.000 -0.065 0.000 0.971 278 Q CA 2.065 57.808 55.803 -0.100 0.000 0.833 278 Q CB -0.741 27.933 28.738 -0.108 0.000 0.896 278 Q HN 0.857 nan 8.270 nan 0.000 0.434 279 E N 0.503 120.665 120.200 -0.064 0.000 2.394 279 E HA -0.209 4.141 4.350 0.000 0.000 0.202 279 E C 1.013 177.596 176.600 -0.028 0.000 1.029 279 E CA 1.083 57.461 56.400 -0.037 0.000 0.855 279 E CB -0.166 29.516 29.700 -0.030 0.000 0.770 279 E HN 0.475 nan 8.360 nan 0.000 0.527 280 Q N -0.032 119.750 119.800 -0.031 0.000 2.175 280 Q HA 0.260 4.600 4.340 0.000 0.000 0.225 280 Q C -0.480 175.516 176.000 -0.008 0.000 0.837 280 Q CA -0.208 55.586 55.803 -0.016 0.000 1.032 280 Q CB 0.575 29.306 28.738 -0.011 0.000 1.137 280 Q HN 0.239 nan 8.270 nan 0.000 0.483 281 L N 1.357 122.574 121.223 -0.010 0.000 2.292 281 L HA 0.463 4.803 4.340 0.000 0.000 0.284 281 L C -0.368 176.506 176.870 0.006 0.000 1.065 281 L CA -0.442 54.401 54.840 0.004 0.000 0.806 281 L CB 1.075 43.134 42.059 0.001 0.000 1.175 281 L HN 0.089 nan 8.230 nan 0.000 0.431 282 I N 4.489 125.066 120.570 0.011 0.000 2.433 282 I HA 0.328 4.498 4.170 0.000 0.000 0.292 282 I C -2.236 173.885 176.117 0.006 0.000 1.001 282 I CA -2.189 59.114 61.300 0.006 0.000 1.119 282 I CB 2.071 40.072 38.000 0.002 0.000 1.289 282 I HN 0.298 nan 8.210 nan 0.000 0.438 283 P HA -0.068 nan 4.420 nan 0.000 0.256 283 P C -0.262 177.038 177.300 -0.000 0.000 1.189 283 P CA 0.174 63.277 63.100 0.005 0.000 0.808 283 P CB 0.105 31.807 31.700 0.004 0.000 0.793 284 N N 4.418 123.116 118.700 -0.004 0.000 3.091 284 N HA -0.013 4.727 4.740 0.000 0.000 0.301 284 N C 1.029 176.533 175.510 -0.010 0.000 1.325 284 N CA 0.051 53.093 53.050 -0.012 0.000 1.143 284 N CB -0.558 37.915 38.487 -0.023 0.000 1.450 284 N HN 0.102 nan 8.380 nan 0.000 0.542 285 L N 0.798 122.019 121.223 -0.003 0.000 2.230 285 L HA -0.316 4.024 4.340 0.000 0.000 0.223 285 L C 2.210 179.078 176.870 -0.003 0.000 1.091 285 L CA 2.106 56.946 54.840 -0.000 0.000 0.807 285 L CB -1.615 40.444 42.059 0.000 0.000 0.896 285 L HN 0.444 nan 8.230 nan 0.000 0.445 286 A N -2.424 120.391 122.820 -0.009 0.000 2.066 286 A HA -0.111 4.210 4.320 0.000 0.000 0.218 286 A C 2.219 179.795 177.584 -0.012 0.000 1.157 286 A CA 1.340 53.370 52.037 -0.011 0.000 0.670 286 A CB -0.295 18.693 19.000 -0.019 0.000 0.804 286 A HN 0.356 nan 8.150 nan 0.000 0.453 287 M N -1.100 118.489 119.600 -0.017 0.000 2.334 287 M HA 0.016 4.496 4.480 0.000 0.000 0.266 287 M C 1.890 178.188 176.300 -0.003 0.000 1.082 287 M CA 0.860 56.149 55.300 -0.019 0.000 1.141 287 M CB -0.551 32.029 32.600 -0.034 0.000 1.380 287 M HN 0.221 nan 8.290 nan 0.000 0.440 288 K N 1.246 121.648 120.400 0.003 0.000 2.059 288 K HA -0.196 4.124 4.320 0.000 0.000 0.212 288 K C 1.714 178.332 176.600 0.030 0.000 1.050 288 K CA 1.769 58.066 56.287 0.016 0.000 0.927 288 K CB -0.295 32.214 32.500 0.016 0.000 0.714 288 K HN 0.421 nan 8.250 nan 0.000 0.447 289 E N -0.250 119.965 120.200 0.025 0.000 2.031 289 E HA -0.141 4.209 4.350 0.000 0.000 0.193 289 E C 1.878 178.508 176.600 0.050 0.000 0.994 289 E CA 1.505 57.926 56.400 0.034 0.000 0.800 289 E CB -0.036 29.678 29.700 0.023 0.000 0.752 289 E HN 0.020 nan 8.360 nan 0.000 0.447 290 V N 1.177 121.114 119.914 0.039 0.000 2.527 290 V HA -0.288 3.832 4.120 0.000 0.000 0.255 290 V C 1.968 178.123 176.094 0.101 0.000 1.081 290 V CA 1.491 63.827 62.300 0.060 0.000 1.092 290 V CB -0.649 31.191 31.823 0.027 0.000 0.673 290 V HN 0.245 nan 8.190 nan 0.000 0.470 291 I N -1.020 119.597 120.570 0.079 0.000 2.641 291 I HA -0.016 4.154 4.170 0.000 0.000 0.232 291 I C 2.108 178.336 176.117 0.186 0.000 1.060 291 I CA 0.877 62.243 61.300 0.110 0.000 1.417 291 I CB -0.548 37.474 38.000 0.037 0.000 1.227 291 I HN 0.161 nan 8.210 nan 0.000 0.434 292 D N 1.108 121.581 120.400 0.121 0.000 1.686 292 D HA -0.392 4.248 4.640 0.000 0.000 0.614 292 D C 1.681 178.052 176.300 0.118 0.000 0.720 292 D CA 2.308 56.367 54.000 0.098 0.000 1.723 292 D CB -1.032 39.808 40.800 0.067 0.000 0.449 292 D HN 0.452 nan 8.370 nan 0.000 0.294 293 A N -0.064 122.823 122.820 0.113 0.000 2.766 293 A HA -0.277 4.043 4.320 0.000 0.000 0.199 293 A C 2.099 179.786 177.584 0.172 0.000 1.073 293 A CA 2.698 54.807 52.037 0.121 0.000 1.016 293 A CB -1.623 17.448 19.000 0.117 0.000 0.765 293 A HN 0.467 nan 8.150 nan 0.000 0.562 294 F N -0.168 119.801 119.950 0.032 0.000 2.056 294 F HA -0.363 4.163 4.527 -0.000 0.000 0.282 294 F C 1.966 177.787 175.800 0.035 0.000 1.056 294 F CA 2.378 60.398 58.000 0.034 0.000 1.318 294 F CB -0.302 38.720 39.000 0.037 0.000 0.973 294 F HN 0.309 nan 8.300 nan 0.000 0.490 295 I N 0.206 120.935 120.570 0.264 0.000 2.087 295 I HA -0.256 3.914 4.170 0.000 0.000 0.240 295 I C 1.407 177.511 176.117 -0.022 0.000 1.054 295 I CA 1.964 63.333 61.300 0.116 0.000 1.311 295 I CB -1.599 36.491 38.000 0.151 0.000 1.024 295 I HN 0.355 nan 8.210 nan 0.000 0.402 296 S N 0.350 116.046 115.700 -0.006 0.000 2.462 296 S HA 0.475 4.945 4.470 0.000 0.000 0.294 296 S C 0.435 174.997 174.600 -0.063 0.000 1.144 296 S CA -0.314 57.866 58.200 -0.033 0.000 1.088 296 S CB 3.180 66.376 63.200 -0.007 0.000 1.009 296 S HN 0.407 nan 8.310 nan 0.000 0.484 297 E N 2.498 122.637 120.200 -0.101 0.000 3.376 297 E HA -0.143 4.207 4.350 0.000 0.000 0.142 297 E C -0.555 175.917 176.600 -0.213 0.000 0.601 297 E CA 0.754 57.076 56.400 -0.130 0.000 2.970 297 E CB -1.425 28.204 29.700 -0.119 0.000 1.416 297 E HN 0.695 nan 8.360 nan 0.000 0.768 298 N N 0.594 119.115 118.700 -0.299 0.000 2.082 298 N HA 0.224 4.964 4.740 0.000 0.000 0.228 298 N C 0.518 175.951 175.510 -0.128 0.000 1.341 298 N CA 0.532 53.400 53.050 -0.302 0.000 0.873 298 N CB 0.969 39.086 38.487 -0.617 0.000 1.137 298 N HN 0.198 nan 8.380 nan 0.000 0.505 299 G N 0.595 109.354 108.800 -0.067 0.000 2.134 299 G HA2 -0.185 3.775 3.960 0.000 0.000 0.246 299 G HA3 -0.185 3.775 3.960 0.000 0.000 0.246 299 G C 0.312 175.281 174.900 0.114 0.000 1.024 299 G CA 0.017 45.132 45.100 0.025 0.000 0.895 299 G HN 0.461 nan 8.290 nan 0.000 0.420 300 W N 2.884 124.196 121.300 0.020 0.000 3.405 300 W HA 0.525 5.185 4.660 -0.000 0.000 0.300 300 W C 0.685 177.221 176.519 0.029 0.000 1.286 300 W CA 0.764 58.130 57.345 0.035 0.000 1.762 300 W CB -0.264 29.245 29.460 0.081 0.000 1.087 300 W HN 0.763 nan 8.180 nan 0.000 0.703 301 V N 0.000 119.901 119.914 -0.022 0.000 2.409 301 V HA 0.000 4.120 4.120 0.000 0.000 0.244 301 V CA 0.000 nan 62.300 nan 0.000 1.235 301 V CB 0.000 nan 31.823 nan 0.000 1.184 301 V HN 0.000 nan 8.190 nan 0.000 0.556