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_U DATA FIRST_RESID 227 DATA SEQUENCE DIPDYLCGKI SFELMREPCI TPSGITYDRK DIEEHLQRVG HFNPVTRSPL DATA SEQUENCE TQEQLIPNLA MKEVIDAFIS ENG 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 0.000 176.318 176.300 0.030 0.000 0.000 227 D CA 0.000 54.009 54.000 0.016 0.000 0.000 227 D CB 0.000 40.786 40.800 -0.024 0.000 0.000 228 I N 0.262 120.903 120.570 0.119 0.000 3.121 228 I HA -0.135 4.035 4.170 -0.000 0.000 0.126 228 I C -1.810 174.166 176.117 -0.236 0.000 0.937 228 I CA 0.252 61.583 61.300 0.051 0.000 2.771 228 I CB -0.897 37.135 38.000 0.053 0.000 0.913 228 I HN 0.559 nan 8.210 nan 0.000 0.349 229 P HA 0.383 nan 4.420 nan 0.000 0.287 229 P C 0.288 177.193 177.300 -0.658 0.000 1.296 229 P CA -0.247 62.574 63.100 -0.465 0.000 0.811 229 P CB 0.833 32.234 31.700 -0.499 0.000 1.211 230 D N -0.985 119.029 120.400 -0.643 0.000 2.149 230 D HA -0.097 4.543 4.640 -0.000 0.000 0.201 230 D C 1.495 177.535 176.300 -0.433 0.000 0.972 230 D CA 1.423 55.149 54.000 -0.458 0.000 0.835 230 D CB -0.729 39.877 40.800 -0.324 0.000 0.966 230 D HN 0.473 nan 8.370 nan 0.000 0.476 231 Y N -0.600 119.611 120.300 -0.148 0.000 2.584 231 Y HA 0.142 4.692 4.550 -0.000 0.000 0.317 231 Y C 1.434 177.240 175.900 -0.156 0.000 1.208 231 Y CA 0.027 58.044 58.100 -0.139 0.000 1.299 231 Y CB -0.525 37.868 38.460 -0.111 0.000 1.047 231 Y HN -0.078 nan 8.280 nan 0.000 0.506 232 L N -0.404 120.657 121.223 -0.271 0.000 2.640 232 L HA 0.187 4.526 4.340 -0.000 0.000 0.230 232 L C -0.070 176.712 176.870 -0.147 0.000 1.123 232 L CA 0.116 54.849 54.840 -0.178 0.000 0.900 232 L CB -0.414 41.430 42.059 -0.357 0.000 1.146 232 L HN 0.321 nan 8.230 nan 0.000 0.484 233 C N 0.419 119.631 119.300 -0.146 0.000 2.341 233 C HA 0.607 5.067 4.460 -0.000 0.000 0.338 233 C C 1.326 176.294 174.990 -0.037 0.000 1.257 233 C CA -1.336 57.630 59.018 -0.086 0.000 1.883 233 C CB 0.925 28.593 27.740 -0.120 0.000 2.334 233 C HN 0.592 nan 8.230 nan 0.000 0.524 234 G N 2.997 111.814 108.800 0.028 0.000 2.337 234 G HA2 -0.107 3.852 3.960 -0.000 0.000 0.265 234 G HA3 -0.107 3.852 3.960 -0.000 0.000 0.265 234 G C 0.843 175.839 174.900 0.160 0.000 0.745 234 G CA 0.145 45.303 45.100 0.096 0.000 1.005 234 G HN 0.946 nan 8.290 nan 0.000 0.323 235 K N 2.003 122.427 120.400 0.039 0.000 2.211 235 K HA -0.075 4.244 4.320 -0.000 0.000 0.204 235 K C 1.973 178.806 176.600 0.389 0.000 1.047 235 K CA 1.005 57.377 56.287 0.141 0.000 0.935 235 K CB 0.024 32.455 32.500 -0.115 0.000 0.728 235 K HN 0.649 nan 8.250 nan 0.000 0.452 236 I N -0.248 120.509 120.570 0.311 0.000 3.860 236 I HA -0.084 4.085 4.170 -0.000 0.000 0.319 236 I C 2.058 178.211 176.117 0.060 0.000 1.279 236 I CA 0.237 61.611 61.300 0.124 0.000 1.220 236 I CB 0.444 38.521 38.000 0.129 0.000 1.027 236 I HN 0.020 nan 8.210 nan 0.000 0.428 237 S N 0.130 115.976 115.700 0.242 0.000 2.514 237 S HA 0.037 4.507 4.470 -0.000 0.000 0.223 237 S C 1.092 175.849 174.600 0.262 0.000 1.046 237 S CA -0.067 58.224 58.200 0.151 0.000 0.914 237 S CB 0.011 63.284 63.200 0.122 0.000 0.807 237 S HN 0.287 nan 8.310 nan 0.000 0.497 238 F N 1.667 121.616 119.950 -0.001 0.000 3.079 238 F HA -0.147 4.380 4.527 -0.000 0.000 0.285 238 F C 0.370 176.154 175.800 -0.026 0.000 0.819 238 F CA 0.813 58.803 58.000 -0.018 0.000 1.067 238 F CB -2.000 36.995 39.000 -0.007 0.000 1.263 238 F HN 0.355 nan 8.300 nan 0.000 0.458 239 E N -0.594 119.695 120.200 0.148 0.000 2.316 239 E HA 0.504 4.853 4.350 -0.000 0.000 0.258 239 E C -0.286 176.322 176.600 0.013 0.000 0.952 239 E CA -1.573 54.864 56.400 0.063 0.000 0.818 239 E CB 1.663 31.398 29.700 0.058 0.000 1.260 239 E HN -0.016 nan 8.360 nan 0.000 0.416 240 L N 1.164 122.378 121.223 -0.015 0.000 2.499 240 L HA 0.042 4.382 4.340 -0.000 0.000 0.273 240 L C 0.129 176.993 176.870 -0.010 0.000 1.195 240 L CA 0.884 55.699 54.840 -0.042 0.000 0.882 240 L CB 0.017 42.069 42.059 -0.011 0.000 1.133 240 L HN 0.434 nan 8.230 nan 0.000 0.483 241 M N 5.918 125.506 119.600 -0.019 0.000 2.319 241 M HA 0.226 4.705 4.480 -0.000 0.000 0.343 241 M C 0.419 176.729 176.300 0.016 0.000 1.364 241 M CA 0.181 55.484 55.300 0.006 0.000 1.292 241 M CB 0.058 32.658 32.600 0.001 0.000 1.432 241 M HN 0.407 nan 8.290 nan 0.000 0.448 242 R N 3.108 123.622 120.500 0.024 0.000 4.874 242 R HA 0.017 4.357 4.340 -0.000 0.000 0.173 242 R C -0.351 175.964 176.300 0.026 0.000 2.034 242 R CA 0.384 56.501 56.100 0.027 0.000 1.630 242 R CB -0.318 29.999 30.300 0.028 0.000 1.372 242 R HN 0.597 nan 8.270 nan 0.000 0.843 243 E N -0.349 119.866 120.200 0.025 0.000 2.308 243 E HA -0.024 4.326 4.350 -0.000 0.000 0.192 243 E C -2.827 173.792 176.600 0.031 0.000 1.206 243 E CA -0.447 55.968 56.400 0.026 0.000 0.463 243 E CB 0.121 29.836 29.700 0.025 0.000 0.748 243 E HN 0.199 nan 8.360 nan 0.000 0.460 244 P HA 0.224 nan 4.420 nan 0.000 0.282 244 P C 0.005 177.327 177.300 0.037 0.000 1.262 244 P CA -0.255 62.862 63.100 0.029 0.000 0.773 244 P CB 0.669 32.374 31.700 0.009 0.000 0.879 245 C N 3.932 123.273 119.300 0.068 0.000 2.358 245 C HA 0.695 5.155 4.460 -0.000 0.000 0.354 245 C C 0.757 175.805 174.990 0.097 0.000 1.183 245 C CA -0.204 58.858 59.018 0.074 0.000 2.150 245 C CB 0.626 28.416 27.740 0.083 0.000 2.361 245 C HN 0.593 nan 8.230 nan 0.000 0.535 246 I N -0.025 120.591 120.570 0.076 0.000 3.457 246 I HA 0.696 4.866 4.170 -0.000 0.000 0.307 246 I C -0.739 175.427 176.117 0.082 0.000 1.138 246 I CA 0.085 61.428 61.300 0.072 0.000 0.974 246 I CB 2.490 40.502 38.000 0.020 0.000 1.324 246 I HN 0.625 nan 8.210 nan 0.000 0.485 247 T N 2.961 117.560 114.554 0.074 0.000 3.097 247 T HA 0.299 4.649 4.350 -0.000 0.000 0.332 247 T C -2.427 172.299 174.700 0.044 0.000 1.269 247 T CA -0.503 61.637 62.100 0.067 0.000 1.076 247 T CB 2.055 71.015 68.868 0.154 0.000 1.209 247 T HN 0.348 nan 8.240 nan 0.000 0.474 248 P HA -0.066 nan 4.420 nan 0.000 0.223 248 P C 1.300 178.617 177.300 0.028 0.000 1.140 248 P CA 0.989 64.102 63.100 0.020 0.000 0.783 248 P CB 0.287 31.997 31.700 0.017 0.000 0.759 249 S N -2.459 113.265 115.700 0.040 0.000 2.425 249 S HA 0.171 4.641 4.470 -0.000 0.000 0.225 249 S C 1.655 176.273 174.600 0.031 0.000 1.024 249 S CA 1.335 59.561 58.200 0.043 0.000 0.951 249 S CB -0.248 62.990 63.200 0.064 0.000 0.796 249 S HN 0.337 nan 8.310 nan 0.000 0.498 250 G N -0.393 108.424 108.800 0.027 0.000 2.935 250 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.213 250 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.213 250 G C -0.250 174.641 174.900 -0.015 0.000 0.984 250 G CA -0.534 44.569 45.100 0.004 0.000 0.790 250 G HN 0.294 nan 8.290 nan 0.000 0.538 251 I N 1.508 122.088 120.570 0.016 0.000 2.740 251 I HA 0.733 4.903 4.170 -0.000 0.000 0.303 251 I C -0.170 175.829 176.117 -0.198 0.000 1.044 251 I CA -0.454 60.787 61.300 -0.098 0.000 1.064 251 I CB 2.475 40.450 38.000 -0.041 0.000 1.249 251 I HN -0.026 nan 8.210 nan 0.000 0.433 252 T N 3.981 118.231 114.554 -0.507 0.000 2.876 252 T HA 0.688 5.038 4.350 -0.000 0.000 0.289 252 T C -1.471 172.883 174.700 -0.576 0.000 1.014 252 T CA -0.490 61.406 62.100 -0.339 0.000 0.986 252 T CB 1.017 69.797 68.868 -0.147 0.000 1.021 252 T HN 0.211 nan 8.240 nan 0.000 0.458 253 Y N 0.209 120.495 120.300 -0.024 0.000 2.534 253 Y HA 0.368 4.918 4.550 -0.000 0.000 0.345 253 Y C 0.107 175.998 175.900 -0.014 0.000 1.031 253 Y CA -1.280 56.807 58.100 -0.021 0.000 1.022 253 Y CB 1.197 39.627 38.460 -0.049 0.000 1.292 253 Y HN 0.531 nan 8.280 nan 0.000 0.459 254 D N 1.431 121.916 120.400 0.142 0.000 2.449 254 D HA -0.018 4.622 4.640 -0.000 0.000 0.236 254 D C 1.102 177.464 176.300 0.104 0.000 1.149 254 D CA 0.463 54.522 54.000 0.098 0.000 0.878 254 D CB 0.964 41.807 40.800 0.072 0.000 1.198 254 D HN 0.697 nan 8.370 nan 0.000 0.446 255 R N 2.282 122.818 120.500 0.061 0.000 2.061 255 R HA -0.135 4.205 4.340 -0.000 0.000 0.230 255 R C 2.101 178.412 176.300 0.018 0.000 1.140 255 R CA 1.713 57.837 56.100 0.039 0.000 0.940 255 R CB -0.039 30.274 30.300 0.022 0.000 0.839 255 R HN 0.546 nan 8.270 nan 0.000 0.429 256 K N -0.067 120.345 120.400 0.020 0.000 2.148 256 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 256 K C 1.216 177.818 176.600 0.004 0.000 1.050 256 K CA 1.896 58.187 56.287 0.008 0.000 0.942 256 K CB -0.206 32.300 32.500 0.010 0.000 0.724 256 K HN 0.142 nan 8.250 nan 0.000 0.446 257 D N 1.666 122.078 120.400 0.021 0.000 2.106 257 D HA -0.210 4.430 4.640 -0.000 0.000 0.191 257 D C 1.641 177.922 176.300 -0.031 0.000 0.997 257 D CA 1.509 55.520 54.000 0.019 0.000 0.834 257 D CB -0.173 40.663 40.800 0.061 0.000 0.956 257 D HN 0.281 nan 8.370 nan 0.000 0.448 258 I N -0.195 120.320 120.570 -0.091 0.000 3.735 258 I HA 0.022 4.192 4.170 -0.000 0.000 0.310 258 I C 1.095 177.093 176.117 -0.198 0.000 1.270 258 I CA 0.698 61.804 61.300 -0.324 0.000 1.207 258 I CB -0.058 37.615 38.000 -0.545 0.000 1.013 258 I HN -0.022 nan 8.210 nan 0.000 0.452 259 E N 0.004 120.153 120.200 -0.084 0.000 2.228 259 E HA -0.115 4.235 4.350 -0.000 0.000 0.197 259 E C 1.784 178.374 176.600 -0.017 0.000 0.909 259 E CA 0.626 56.989 56.400 -0.061 0.000 0.911 259 E CB -0.006 29.669 29.700 -0.043 0.000 0.887 259 E HN 0.587 nan 8.360 nan 0.000 0.481 260 E N 1.203 121.400 120.200 -0.005 0.000 2.113 260 E HA -0.375 3.975 4.350 -0.000 0.000 0.210 260 E C 1.912 178.530 176.600 0.030 0.000 1.040 260 E CA 2.120 58.525 56.400 0.008 0.000 0.847 260 E CB -0.384 29.318 29.700 0.003 0.000 0.755 260 E HN 0.406 nan 8.360 nan 0.000 0.459 261 H N -0.390 118.618 119.070 -0.103 0.000 2.422 261 H HA -0.117 4.439 4.556 -0.000 0.000 0.298 261 H C 1.833 177.098 175.328 -0.106 0.000 1.098 261 H CA 1.779 57.750 56.048 -0.129 0.000 1.315 261 H CB 0.046 29.674 29.762 -0.222 0.000 1.382 261 H HN 0.256 nan 8.280 nan 0.000 0.523 262 L N 0.300 121.609 121.223 0.144 0.000 2.418 262 L HA 0.040 4.380 4.340 -0.000 0.000 0.218 262 L C 2.393 179.406 176.870 0.238 0.000 1.125 262 L CA 0.622 55.576 54.840 0.191 0.000 0.835 262 L CB -0.438 41.633 42.059 0.021 0.000 0.953 262 L HN 0.337 nan 8.230 nan 0.000 0.454 263 Q N 0.501 120.377 119.800 0.127 0.000 0.955 263 Q HA -0.083 4.257 4.340 -0.000 0.000 0.826 263 Q C 1.826 177.850 176.000 0.040 0.000 0.874 263 Q CA 0.788 56.657 55.803 0.110 0.000 0.885 263 Q CB -0.028 28.741 28.738 0.052 0.000 1.233 263 Q HN 0.219 nan 8.270 nan 0.000 0.223 264 R N -1.060 119.437 120.500 -0.004 0.000 2.583 264 R HA -0.307 4.033 4.340 -0.000 0.000 0.214 264 R C 1.869 178.117 176.300 -0.087 0.000 0.841 264 R CA 2.270 58.345 56.100 -0.043 0.000 0.813 264 R CB -0.978 29.295 30.300 -0.044 0.000 0.815 264 R HN 0.291 nan 8.270 nan 0.000 0.446 265 V N -2.856 116.954 119.914 -0.173 0.000 3.058 265 V HA 0.332 4.452 4.120 -0.000 0.000 0.233 265 V C 0.724 176.768 176.094 -0.083 0.000 1.255 265 V CA 0.713 62.880 62.300 -0.221 0.000 1.267 265 V CB 1.281 32.789 31.823 -0.525 0.000 1.049 265 V HN 0.525 nan 8.190 nan 0.000 0.486 266 G N -1.325 107.445 108.800 -0.051 0.000 2.752 266 G HA2 0.469 4.429 3.960 -0.000 0.000 0.298 266 G HA3 0.469 4.429 3.960 -0.000 0.000 0.298 266 G C -1.539 173.614 174.900 0.423 0.000 1.434 266 G CA -0.504 44.793 45.100 0.328 0.000 1.004 266 G HN 0.112 nan 8.290 nan 0.000 0.560 267 H N 1.435 120.652 119.070 0.245 0.000 2.672 267 H HA 0.416 4.971 4.556 -0.000 0.000 0.262 267 H C 0.050 175.534 175.328 0.259 0.000 1.577 267 H CA -0.852 55.285 56.048 0.148 0.000 1.183 267 H CB -0.765 29.054 29.762 0.095 0.000 1.546 267 H HN 0.492 nan 8.280 nan 0.000 0.502 268 F N -2.591 117.500 119.950 0.236 0.000 2.824 268 F HA 0.393 4.920 4.527 -0.000 0.000 0.330 268 F C -0.298 175.551 175.800 0.083 0.000 1.175 268 F CA -1.493 56.590 58.000 0.138 0.000 0.974 268 F CB 1.188 40.257 39.000 0.116 0.000 1.430 268 F HN -0.129 nan 8.300 nan 0.000 0.507 269 N N 1.824 120.382 118.700 -0.238 0.000 2.401 269 N HA 0.244 4.984 4.740 -0.000 0.000 0.255 269 N C -2.117 173.200 175.510 -0.322 0.000 1.110 269 N CA -1.608 51.257 53.050 -0.309 0.000 0.949 269 N CB 1.293 39.775 38.487 -0.008 0.000 1.110 269 N HN 0.301 nan 8.380 nan 0.000 0.490 270 P HA -0.132 nan 4.420 nan 0.000 0.228 270 P C 0.578 177.949 177.300 0.120 0.000 1.143 270 P CA 0.903 63.876 63.100 -0.211 0.000 0.771 270 P CB 0.442 32.032 31.700 -0.183 0.000 0.764 271 V N -3.465 116.544 119.914 0.158 0.000 3.221 271 V HA -0.004 4.115 4.120 -0.000 0.000 0.254 271 V C 1.773 177.963 176.094 0.160 0.000 1.586 271 V CA 1.232 63.634 62.300 0.170 0.000 1.074 271 V CB 0.094 32.004 31.823 0.146 0.000 0.912 271 V HN 0.121 nan 8.190 nan 0.000 0.426 272 T N -3.495 111.157 114.554 0.162 0.000 2.985 272 T HA 0.257 4.607 4.350 -0.000 0.000 0.254 272 T C 1.325 176.135 174.700 0.183 0.000 1.021 272 T CA 0.331 62.514 62.100 0.138 0.000 0.957 272 T CB 0.671 69.601 68.868 0.104 0.000 1.047 272 T HN 0.148 nan 8.240 nan 0.000 0.511 273 R N 0.073 120.755 120.500 0.302 0.000 3.733 273 R HA -0.158 4.182 4.340 -0.000 0.000 0.375 273 R C 0.350 176.858 176.300 0.346 0.000 0.588 273 R CA 1.217 57.596 56.100 0.463 0.000 1.567 273 R CB -2.560 27.862 30.300 0.203 0.000 1.933 273 R HN 0.545 nan 8.270 nan 0.000 0.396 274 S N 2.546 118.364 115.700 0.197 0.000 2.777 274 S HA -0.064 4.405 4.470 -0.000 0.000 0.333 274 S C -2.180 172.529 174.600 0.183 0.000 1.226 274 S CA -0.160 58.134 58.200 0.156 0.000 1.011 274 S CB 0.186 63.451 63.200 0.108 0.000 0.697 274 S HN 0.123 nan 8.310 nan 0.000 0.481 275 P HA 0.352 nan 4.420 nan 0.000 0.267 275 P C -0.766 176.599 177.300 0.108 0.000 1.200 275 P CA -0.268 62.925 63.100 0.155 0.000 0.772 275 P CB 0.390 32.155 31.700 0.108 0.000 0.855 276 L N 2.437 123.721 121.223 0.102 0.000 2.562 276 L HA 0.434 4.773 4.340 -0.000 0.000 0.266 276 L C -0.465 176.366 176.870 -0.065 0.000 0.949 276 L CA -0.018 54.822 54.840 -0.000 0.000 0.879 276 L CB 1.707 43.719 42.059 -0.078 0.000 1.278 276 L HN 0.457 nan 8.230 nan 0.000 0.404 277 T N -0.209 114.289 114.554 -0.094 0.000 2.925 277 T HA 0.276 4.626 4.350 -0.000 0.000 0.285 277 T C 0.813 175.383 174.700 -0.216 0.000 1.021 277 T CA -0.488 61.473 62.100 -0.232 0.000 1.042 277 T CB 1.651 70.431 68.868 -0.147 0.000 1.037 277 T HN 0.593 nan 8.240 nan 0.000 0.481 278 Q N 0.979 120.611 119.800 -0.279 0.000 2.250 278 Q HA -0.243 4.097 4.340 -0.000 0.000 0.218 278 Q C 1.517 177.452 176.000 -0.108 0.000 1.021 278 Q CA 2.555 58.252 55.803 -0.177 0.000 0.933 278 Q CB -0.232 28.407 28.738 -0.165 0.000 0.993 278 Q HN 0.967 nan 8.270 nan 0.000 0.415 279 E N -0.741 119.407 120.200 -0.086 0.000 2.419 279 E HA -0.006 4.344 4.350 -0.000 0.000 0.190 279 E C 0.631 177.205 176.600 -0.044 0.000 1.040 279 E CA 0.054 56.423 56.400 -0.051 0.000 0.900 279 E CB 0.035 29.712 29.700 -0.038 0.000 1.054 279 E HN 0.520 nan 8.360 nan 0.000 0.462 280 Q N 0.522 120.289 119.800 -0.056 0.000 2.282 280 Q HA 0.287 4.627 4.340 -0.000 0.000 0.206 280 Q C 0.396 176.380 176.000 -0.027 0.000 0.878 280 Q CA -0.069 55.714 55.803 -0.035 0.000 0.944 280 Q CB 0.646 29.366 28.738 -0.029 0.000 1.100 280 Q HN 0.206 nan 8.270 nan 0.000 0.509 281 L N 2.216 123.417 121.223 -0.036 0.000 2.363 281 L HA 0.261 4.601 4.340 -0.000 0.000 0.286 281 L C -0.330 176.535 176.870 -0.008 0.000 1.106 281 L CA -0.311 54.515 54.840 -0.024 0.000 0.859 281 L CB 0.252 42.286 42.059 -0.040 0.000 1.223 281 L HN 0.137 nan 8.230 nan 0.000 0.446 282 I N 6.062 126.634 120.570 0.003 0.000 2.395 282 I HA 0.223 4.393 4.170 -0.000 0.000 0.289 282 I C -1.883 174.241 176.117 0.010 0.000 1.023 282 I CA -1.771 59.532 61.300 0.005 0.000 1.350 282 I CB 1.007 39.010 38.000 0.005 0.000 1.409 282 I HN 0.340 nan 8.210 nan 0.000 0.507 283 P HA 0.009 nan 4.420 nan 0.000 0.268 283 P C -0.727 176.578 177.300 0.009 0.000 1.204 283 P CA -0.132 62.975 63.100 0.011 0.000 0.768 283 P CB 0.373 32.077 31.700 0.008 0.000 0.842 284 N N 3.509 122.215 118.700 0.010 0.000 2.976 284 N HA 0.131 4.871 4.740 -0.000 0.000 0.255 284 N C 0.904 176.416 175.510 0.004 0.000 1.312 284 N CA -0.160 52.892 53.050 0.004 0.000 0.897 284 N CB -0.284 38.203 38.487 -0.001 0.000 1.184 284 N HN 0.284 nan 8.380 nan 0.000 0.497 285 L N 1.269 122.494 121.223 0.004 0.000 1.990 285 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 285 L C 2.251 179.124 176.870 0.005 0.000 1.072 285 L CA 1.903 56.746 54.840 0.005 0.000 0.755 285 L CB -0.546 41.515 42.059 0.003 0.000 0.889 285 L HN 0.504 nan 8.230 nan 0.000 0.432 286 A N -0.893 121.927 122.820 0.000 0.000 1.958 286 A HA -0.283 4.037 4.320 -0.000 0.000 0.221 286 A C 2.210 179.794 177.584 0.000 0.000 1.178 286 A CA 2.093 54.129 52.037 -0.003 0.000 0.642 286 A CB -0.409 18.585 19.000 -0.010 0.000 0.816 286 A HN 0.390 nan 8.150 nan 0.000 0.453 287 M N -1.443 118.156 119.600 -0.000 0.000 2.476 287 M HA 0.025 4.505 4.480 -0.000 0.000 0.262 287 M C 1.911 178.219 176.300 0.012 0.000 1.111 287 M CA 1.544 56.845 55.300 0.002 0.000 1.127 287 M CB -0.264 32.333 32.600 -0.005 0.000 1.376 287 M HN 0.562 nan 8.290 nan 0.000 0.465 288 K N 0.636 121.044 120.400 0.013 0.000 2.228 288 K HA -0.040 4.280 4.320 -0.000 0.000 0.202 288 K C 1.473 178.090 176.600 0.028 0.000 1.051 288 K CA 1.258 57.556 56.287 0.020 0.000 0.960 288 K CB 0.101 32.612 32.500 0.017 0.000 0.743 288 K HN 0.250 nan 8.250 nan 0.000 0.458 289 E N 0.217 120.431 120.200 0.024 0.000 2.001 289 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 289 E C 1.859 178.485 176.600 0.042 0.000 1.002 289 E CA 1.876 58.294 56.400 0.029 0.000 0.819 289 E CB -0.240 29.472 29.700 0.021 0.000 0.769 289 E HN 0.070 nan 8.360 nan 0.000 0.454 290 V N 1.408 121.345 119.914 0.039 0.000 2.280 290 V HA -0.354 3.766 4.120 -0.000 0.000 0.258 290 V C 2.290 178.442 176.094 0.095 0.000 1.081 290 V CA 2.069 64.405 62.300 0.060 0.000 1.070 290 V CB -0.674 31.174 31.823 0.041 0.000 0.666 290 V HN 0.292 nan 8.190 nan 0.000 0.450 291 I N 0.013 120.623 120.570 0.067 0.000 2.208 291 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 291 I C 2.261 178.463 176.117 0.142 0.000 1.097 291 I CA 1.863 63.211 61.300 0.080 0.000 1.363 291 I CB -0.413 37.611 38.000 0.040 0.000 1.051 291 I HN 0.333 nan 8.210 nan 0.000 0.413 292 D N 0.581 121.040 120.400 0.098 0.000 2.144 292 D HA -0.112 4.528 4.640 -0.000 0.000 0.200 292 D C 2.200 178.555 176.300 0.090 0.000 0.978 292 D CA 1.245 55.296 54.000 0.085 0.000 0.833 292 D CB -0.327 40.505 40.800 0.053 0.000 0.961 292 D HN 0.349 nan 8.370 nan 0.000 0.470 293 A N 1.193 124.072 122.820 0.098 0.000 1.877 293 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 293 A C 2.181 179.826 177.584 0.102 0.000 1.301 293 A CA 1.954 54.048 52.037 0.095 0.000 0.699 293 A CB -1.535 17.540 19.000 0.126 0.000 0.844 293 A HN 0.289 nan 8.150 nan 0.000 0.464 294 F N 0.184 120.145 119.950 0.018 0.000 2.043 294 F HA -0.273 4.254 4.527 -0.000 0.000 0.297 294 F C 2.193 177.999 175.800 0.009 0.000 1.118 294 F CA 2.282 60.292 58.000 0.016 0.000 1.202 294 F CB -0.347 38.668 39.000 0.024 0.000 0.965 294 F HN 0.267 nan 8.300 nan 0.000 0.482 295 I N -0.039 120.711 120.570 0.300 0.000 2.145 295 I HA -0.447 3.723 4.170 -0.000 0.000 0.244 295 I C 2.730 178.852 176.117 0.008 0.000 1.075 295 I CA 1.919 63.308 61.300 0.149 0.000 1.332 295 I CB -0.610 37.454 38.000 0.107 0.000 1.033 295 I HN 0.428 nan 8.210 nan 0.000 0.410 296 S N 1.325 117.028 115.700 0.004 0.000 2.335 296 S HA -0.191 4.279 4.470 -0.000 0.000 0.217 296 S C 1.733 176.291 174.600 -0.069 0.000 1.032 296 S CA 1.328 59.516 58.200 -0.020 0.000 0.985 296 S CB -0.374 62.825 63.200 -0.002 0.000 0.896 296 S HN 0.551 nan 8.310 nan 0.000 0.445 297 E N 1.625 121.763 120.200 -0.104 0.000 2.476 297 E HA 0.278 4.627 4.350 -0.000 0.000 0.191 297 E C -0.084 176.380 176.600 -0.226 0.000 1.064 297 E CA -0.165 56.154 56.400 -0.134 0.000 0.866 297 E CB -0.680 28.969 29.700 -0.085 0.000 0.952 297 E HN 0.630 nan 8.360 nan 0.000 0.492 298 N N -0.370 118.114 118.700 -0.359 0.000 2.592 298 N HA 0.823 5.563 4.740 -0.000 0.000 0.292 298 N C -0.176 175.209 175.510 -0.208 0.000 1.260 298 N CA -0.298 52.528 53.050 -0.373 0.000 0.910 298 N CB 1.730 39.765 38.487 -0.752 0.000 1.257 298 N HN 0.210 nan 8.380 nan 0.000 0.569 299 G N 0.000 108.726 108.800 -0.123 0.000 5.446 299 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 299 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 299 G CA 0.000 nan 45.100 nan 0.000 0.502 299 G HN 0.000 nan 8.290 nan 0.000 0.925