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_V DATA FIRST_RESID 229 DATA SEQUENCE PDYLCGKISF ELMREPCITP SGITYDRKDI EEHLQRVGHF NPVTRSPLTQ DATA SEQUENCE EQLIPNLAMK EVIDAFISEN G 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 229 P HA 0.000 nan 4.420 nan 0.000 0.000 229 P C 0.000 177.012 177.300 -0.480 0.000 0.000 229 P CA 0.000 62.941 63.100 -0.265 0.000 0.000 229 P CB 0.000 31.620 31.700 -0.133 0.000 0.000 230 D N -3.049 117.117 120.400 -0.390 0.000 2.984 230 D HA -0.182 4.458 4.640 -0.000 0.000 0.246 230 D C 1.133 177.282 176.300 -0.251 0.000 0.623 230 D CA 1.123 54.899 54.000 -0.373 0.000 1.813 230 D CB -1.709 38.781 40.800 -0.516 0.000 1.297 230 D HN 0.321 nan 8.370 nan 0.000 0.670 231 Y N 2.302 122.505 120.300 -0.162 0.000 2.403 231 Y HA 0.261 4.811 4.550 -0.000 0.000 0.291 231 Y C 1.891 177.688 175.900 -0.172 0.000 1.143 231 Y CA 1.076 59.083 58.100 -0.156 0.000 1.257 231 Y CB -1.313 37.068 38.460 -0.132 0.000 0.984 231 Y HN 0.293 nan 8.280 nan 0.000 0.550 232 L N 0.034 121.375 121.223 0.198 0.000 2.834 232 L HA 0.004 4.344 4.340 -0.000 0.000 0.252 232 L C -0.043 176.781 176.870 -0.077 0.000 1.152 232 L CA -0.178 54.653 54.840 -0.015 0.000 0.898 232 L CB -1.466 40.466 42.059 -0.212 0.000 1.078 232 L HN 0.260 nan 8.230 nan 0.000 0.439 233 C N -0.328 118.920 119.300 -0.088 0.000 2.802 233 C HA 0.604 5.064 4.460 -0.000 0.000 0.307 233 C C 1.136 176.069 174.990 -0.095 0.000 1.222 233 C CA -1.211 57.746 59.018 -0.102 0.000 1.580 233 C CB 1.476 29.122 27.740 -0.158 0.000 2.119 233 C HN 0.463 nan 8.230 nan 0.000 0.479 234 G N 2.356 111.142 108.800 -0.024 0.000 2.469 234 G HA2 0.160 4.120 3.960 -0.000 0.000 0.293 234 G HA3 0.160 4.120 3.960 -0.000 0.000 0.293 234 G C 0.815 175.761 174.900 0.077 0.000 0.982 234 G CA -0.002 45.133 45.100 0.059 0.000 1.401 234 G HN 0.798 nan 8.290 nan 0.000 0.453 235 K N 1.857 122.279 120.400 0.037 0.000 2.597 235 K HA -0.191 4.129 4.320 -0.000 0.000 0.197 235 K C 1.225 178.061 176.600 0.395 0.000 1.048 235 K CA 0.982 57.337 56.287 0.114 0.000 0.925 235 K CB -0.241 32.311 32.500 0.086 0.000 0.768 235 K HN 0.709 nan 8.250 nan 0.000 0.510 236 I N -2.891 117.926 120.570 0.413 0.000 3.194 236 I HA -0.143 4.027 4.170 -0.000 0.000 0.281 236 I C 1.836 178.217 176.117 0.440 0.000 0.940 236 I CA 0.494 62.046 61.300 0.420 0.000 2.252 236 I CB -0.662 37.470 38.000 0.220 0.000 1.665 236 I HN 0.075 nan 8.210 nan 0.000 0.450 237 S N 1.666 117.519 115.700 0.256 0.000 2.692 237 S HA -0.417 4.053 4.470 -0.000 0.000 0.347 237 S C 1.276 176.093 174.600 0.361 0.000 1.359 237 S CA 2.839 61.172 58.200 0.222 0.000 1.123 237 S CB -0.777 62.509 63.200 0.143 0.000 1.261 237 S HN 0.403 nan 8.310 nan 0.000 0.445 238 F N 1.490 121.465 119.950 0.042 0.000 3.079 238 F HA -0.188 4.339 4.527 -0.000 0.000 0.285 238 F C 0.640 176.451 175.800 0.018 0.000 0.819 238 F CA 1.484 59.501 58.000 0.028 0.000 1.067 238 F CB -1.822 37.194 39.000 0.026 0.000 1.263 238 F HN 0.835 nan 8.300 nan 0.000 0.458 239 E N -1.162 119.129 120.200 0.153 0.000 2.504 239 E HA 0.505 4.855 4.350 -0.000 0.000 0.235 239 E C -0.407 176.208 176.600 0.025 0.000 0.827 239 E CA -1.148 55.296 56.400 0.074 0.000 0.903 239 E CB 0.580 30.331 29.700 0.086 0.000 1.622 239 E HN -0.089 nan 8.360 nan 0.000 0.392 240 L N 1.397 122.634 121.223 0.024 0.000 2.706 240 L HA 0.010 4.350 4.340 -0.000 0.000 0.282 240 L C 0.254 177.137 176.870 0.022 0.000 1.219 240 L CA 1.119 55.968 54.840 0.015 0.000 0.935 240 L CB -0.594 41.496 42.059 0.051 0.000 1.204 240 L HN 0.608 nan 8.230 nan 0.000 0.491 241 M N 5.047 124.648 119.600 0.002 0.000 2.219 241 M HA 0.087 4.567 4.480 -0.000 0.000 0.353 241 M C 1.215 177.531 176.300 0.027 0.000 1.304 241 M CA 0.680 55.989 55.300 0.016 0.000 1.115 241 M CB 0.498 33.099 32.600 0.003 0.000 1.664 241 M HN 0.550 nan 8.290 nan 0.000 0.459 242 R N 1.024 121.544 120.500 0.033 0.000 2.221 242 R HA 0.160 4.500 4.340 -0.000 0.000 0.195 242 R C 0.135 176.452 176.300 0.028 0.000 0.956 242 R CA 0.420 56.540 56.100 0.034 0.000 1.064 242 R CB 0.698 31.019 30.300 0.036 0.000 1.049 242 R HN 0.619 nan 8.270 nan 0.000 0.534 243 E N 1.490 121.706 120.200 0.027 0.000 3.651 243 E HA 0.212 4.562 4.350 -0.000 0.000 0.220 243 E C -2.609 174.005 176.600 0.023 0.000 1.222 243 E CA -2.132 54.281 56.400 0.022 0.000 1.114 243 E CB 1.281 30.994 29.700 0.021 0.000 1.278 243 E HN 0.003 nan 8.360 nan 0.000 0.412 244 P HA -0.037 nan 4.420 nan 0.000 0.264 244 P C -0.177 177.131 177.300 0.012 0.000 1.193 244 P CA 0.020 63.128 63.100 0.013 0.000 0.763 244 P CB 0.281 31.977 31.700 -0.006 0.000 0.810 245 C N 3.326 122.641 119.300 0.024 0.000 3.090 245 C HA 0.779 5.239 4.460 -0.000 0.000 0.347 245 C C -0.685 174.321 174.990 0.026 0.000 1.147 245 C CA -0.943 58.084 59.018 0.015 0.000 1.305 245 C CB 0.147 27.898 27.740 0.018 0.000 1.692 245 C HN 0.667 nan 8.230 nan 0.000 0.506 246 I N 1.130 121.703 120.570 0.006 0.000 3.237 246 I HA 0.847 5.017 4.170 -0.000 0.000 0.308 246 I C -0.053 176.074 176.117 0.017 0.000 1.093 246 I CA 0.050 61.339 61.300 -0.018 0.000 1.001 246 I CB 2.369 40.342 38.000 -0.045 0.000 1.245 246 I HN 0.961 nan 8.210 nan 0.000 0.485 247 T N 2.179 116.739 114.554 0.009 0.000 2.924 247 T HA 0.479 4.829 4.350 -0.000 0.000 0.291 247 T C -2.215 172.498 174.700 0.020 0.000 1.045 247 T CA -1.707 60.427 62.100 0.056 0.000 1.015 247 T CB 1.808 70.755 68.868 0.131 0.000 1.103 247 T HN 0.401 nan 8.240 nan 0.000 0.496 248 P HA -0.045 nan 4.420 nan 0.000 0.221 248 P C 0.791 178.100 177.300 0.015 0.000 1.141 248 P CA 1.080 64.189 63.100 0.014 0.000 0.794 248 P CB 0.218 31.930 31.700 0.021 0.000 0.764 249 S N -2.727 112.987 115.700 0.024 0.000 2.540 249 S HA 0.356 4.826 4.470 -0.000 0.000 0.218 249 S C 1.369 175.964 174.600 -0.010 0.000 0.977 249 S CA 0.487 58.700 58.200 0.021 0.000 0.918 249 S CB 0.137 63.367 63.200 0.051 0.000 0.806 249 S HN 0.309 nan 8.310 nan 0.000 0.496 250 G N 1.516 110.297 108.800 -0.032 0.000 2.159 250 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.170 250 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.170 250 G C -0.235 174.600 174.900 -0.109 0.000 1.007 250 G CA -0.626 44.440 45.100 -0.058 0.000 0.672 250 G HN 0.371 nan 8.290 nan 0.000 0.507 251 I N 2.505 122.990 120.570 -0.142 0.000 2.389 251 I HA 0.329 4.499 4.170 -0.000 0.000 0.288 251 I C 0.318 176.184 176.117 -0.419 0.000 0.999 251 I CA -0.399 60.716 61.300 -0.308 0.000 1.129 251 I CB 1.240 38.967 38.000 -0.455 0.000 1.288 251 I HN 0.088 nan 8.210 nan 0.000 0.444 252 T N 5.693 120.018 114.554 -0.382 0.000 2.782 252 T HA 0.397 4.747 4.350 -0.000 0.000 0.298 252 T C 0.288 174.735 174.700 -0.421 0.000 0.944 252 T CA -0.233 61.667 62.100 -0.333 0.000 1.001 252 T CB -0.237 68.534 68.868 -0.162 0.000 0.932 252 T HN 0.246 nan 8.240 nan 0.000 0.524 253 Y N 1.074 121.356 120.300 -0.030 0.000 2.675 253 Y HA 0.436 4.986 4.550 -0.000 0.000 0.446 253 Y C 1.097 176.986 175.900 -0.018 0.000 1.418 253 Y CA -0.701 57.384 58.100 -0.024 0.000 1.932 253 Y CB 0.527 38.963 38.460 -0.040 0.000 1.777 253 Y HN 0.428 nan 8.280 nan 0.000 0.650 254 D N -0.682 119.844 120.400 0.209 0.000 2.855 254 D HA 0.171 4.811 4.640 -0.000 0.000 0.241 254 D C 0.448 176.791 176.300 0.073 0.000 1.277 254 D CA -0.527 53.535 54.000 0.104 0.000 0.918 254 D CB 1.514 42.364 40.800 0.084 0.000 1.462 254 D HN 0.480 nan 8.370 nan 0.000 0.559 255 R N 3.356 123.884 120.500 0.045 0.000 2.136 255 R HA -0.240 4.099 4.340 -0.000 0.000 0.242 255 R C 1.712 178.014 176.300 0.003 0.000 1.131 255 R CA 1.981 58.092 56.100 0.018 0.000 0.937 255 R CB 0.108 30.416 30.300 0.012 0.000 0.863 255 R HN 0.349 nan 8.270 nan 0.000 0.435 256 K N 0.489 120.897 120.400 0.014 0.000 2.034 256 K HA -0.196 4.124 4.320 -0.000 0.000 0.214 256 K C 1.745 178.345 176.600 0.001 0.000 1.051 256 K CA 2.046 58.338 56.287 0.009 0.000 0.931 256 K CB -0.699 31.812 32.500 0.018 0.000 0.715 256 K HN 0.416 nan 8.250 nan 0.000 0.446 257 D N 0.975 121.381 120.400 0.009 0.000 2.078 257 D HA -0.146 4.494 4.640 -0.000 0.000 0.193 257 D C 2.025 178.290 176.300 -0.059 0.000 0.990 257 D CA 0.905 54.905 54.000 -0.000 0.000 0.827 257 D CB -0.436 40.386 40.800 0.037 0.000 0.975 257 D HN 0.209 nan 8.370 nan 0.000 0.451 258 I N 0.370 120.869 120.570 -0.119 0.000 3.001 258 I HA -0.153 4.017 4.170 -0.000 0.000 0.268 258 I C 1.936 177.924 176.117 -0.215 0.000 1.267 258 I CA 0.948 62.074 61.300 -0.291 0.000 1.472 258 I CB 0.176 37.899 38.000 -0.461 0.000 1.089 258 I HN -0.093 nan 8.210 nan 0.000 0.468 259 E N 0.647 120.787 120.200 -0.101 0.000 2.060 259 E HA -0.224 4.126 4.350 -0.000 0.000 0.189 259 E C 2.077 178.659 176.600 -0.031 0.000 0.974 259 E CA 0.853 57.213 56.400 -0.066 0.000 0.808 259 E CB -0.083 29.596 29.700 -0.036 0.000 0.768 259 E HN 0.531 nan 8.360 nan 0.000 0.453 260 E N -0.267 119.923 120.200 -0.016 0.000 2.070 260 E HA -0.323 4.027 4.350 -0.000 0.000 0.197 260 E C 1.984 178.608 176.600 0.039 0.000 1.004 260 E CA 1.727 58.132 56.400 0.009 0.000 0.805 260 E CB -0.224 29.480 29.700 0.007 0.000 0.744 260 E HN 0.492 nan 8.360 nan 0.000 0.451 261 H N 0.071 119.068 119.070 -0.121 0.000 2.267 261 H HA -0.153 4.403 4.556 -0.000 0.000 0.297 261 H C 2.351 177.583 175.328 -0.161 0.000 1.080 261 H CA 1.633 57.578 56.048 -0.171 0.000 1.278 261 H CB -0.205 29.397 29.762 -0.267 0.000 1.365 261 H HN 0.166 nan 8.280 nan 0.000 0.489 262 L N 0.449 121.728 121.223 0.094 0.000 2.064 262 L HA -0.323 4.017 4.340 -0.000 0.000 0.216 262 L C 2.942 179.955 176.870 0.237 0.000 1.077 262 L CA 2.296 57.212 54.840 0.127 0.000 0.766 262 L CB -0.422 41.620 42.059 -0.029 0.000 0.890 262 L HN 0.665 nan 8.230 nan 0.000 0.435 263 Q N -1.473 118.403 119.800 0.127 0.000 2.200 263 Q HA -0.022 4.318 4.340 -0.000 0.000 0.197 263 Q C 1.976 177.995 176.000 0.032 0.000 0.953 263 Q CA -0.151 55.710 55.803 0.098 0.000 0.851 263 Q CB -0.144 28.634 28.738 0.066 0.000 0.938 263 Q HN 0.168 nan 8.270 nan 0.000 0.488 264 R N 1.239 121.745 120.500 0.010 0.000 0.912 264 R HA -0.022 4.318 4.340 -0.000 0.000 0.066 264 R C 2.225 178.490 176.300 -0.059 0.000 0.470 264 R CA 1.198 57.283 56.100 -0.025 0.000 2.088 264 R CB -1.097 29.184 30.300 -0.032 0.000 0.483 264 R HN 0.106 nan 8.270 nan 0.000 0.789 265 V N -0.817 119.014 119.914 -0.138 0.000 2.265 265 V HA -0.261 3.859 4.120 -0.000 0.000 0.260 265 V C 1.204 177.248 176.094 -0.083 0.000 1.084 265 V CA 2.191 64.370 62.300 -0.203 0.000 1.086 265 V CB -1.006 30.498 31.823 -0.533 0.000 0.704 265 V HN 0.800 nan 8.190 nan 0.000 0.457 266 G N -3.521 105.248 108.800 -0.051 0.000 2.377 266 G HA2 0.425 4.385 3.960 -0.000 0.000 0.297 266 G HA3 0.425 4.385 3.960 -0.000 0.000 0.297 266 G C -1.430 173.583 174.900 0.189 0.000 1.547 266 G CA -0.731 44.451 45.100 0.137 0.000 0.833 266 G HN 0.173 nan 8.290 nan 0.000 0.583 267 H N 0.786 119.977 119.070 0.202 0.000 2.745 267 H HA 0.495 5.051 4.556 -0.000 0.000 0.235 267 H C -0.132 175.313 175.328 0.195 0.000 1.815 267 H CA -0.479 55.631 56.048 0.104 0.000 1.321 267 H CB -0.894 28.918 29.762 0.084 0.000 1.716 267 H HN 0.477 nan 8.280 nan 0.000 0.546 268 F N -1.803 118.328 119.950 0.303 0.000 2.715 268 F HA 0.319 4.846 4.527 -0.000 0.000 0.318 268 F C -0.099 175.747 175.800 0.076 0.000 1.141 268 F CA -1.516 56.582 58.000 0.163 0.000 0.950 268 F CB 0.963 40.050 39.000 0.146 0.000 1.374 268 F HN -0.070 nan 8.300 nan 0.000 0.477 269 N N 2.212 121.026 118.700 0.190 0.000 2.416 269 N HA 0.188 4.928 4.740 -0.000 0.000 0.265 269 N C -1.947 173.752 175.510 0.314 0.000 1.195 269 N CA -1.636 51.476 53.050 0.102 0.000 0.943 269 N CB 0.938 39.546 38.487 0.201 0.000 1.115 269 N HN 0.357 nan 8.380 nan 0.000 0.481 270 P HA -0.224 nan 4.420 nan 0.000 0.223 270 P C 0.779 178.317 177.300 0.398 0.000 1.153 270 P CA 1.113 64.366 63.100 0.255 0.000 0.853 270 P CB 0.496 32.165 31.700 -0.053 0.000 0.777 271 V N -2.884 117.258 119.914 0.380 0.000 3.572 271 V HA 0.017 4.137 4.120 -0.000 0.000 0.260 271 V C 1.727 177.951 176.094 0.217 0.000 1.324 271 V CA 1.744 64.212 62.300 0.280 0.000 1.068 271 V CB 0.016 31.962 31.823 0.206 0.000 0.837 271 V HN 0.171 nan 8.190 nan 0.000 0.450 272 T N -3.597 111.097 114.554 0.233 0.000 3.003 272 T HA 0.239 4.589 4.350 -0.000 0.000 0.261 272 T C 1.070 175.867 174.700 0.162 0.000 1.003 272 T CA -0.180 62.012 62.100 0.153 0.000 0.917 272 T CB 0.394 69.335 68.868 0.122 0.000 1.084 272 T HN 0.192 nan 8.240 nan 0.000 0.522 273 R N 0.517 121.182 120.500 0.276 0.000 3.977 273 R HA -0.132 4.208 4.340 -0.000 0.000 0.428 273 R C -0.267 176.159 176.300 0.209 0.000 1.079 273 R CA 0.876 57.103 56.100 0.210 0.000 1.269 273 R CB -2.846 27.455 30.300 0.002 0.000 1.856 273 R HN 0.581 nan 8.270 nan 0.000 0.551 274 S N 2.026 117.852 115.700 0.210 0.000 2.572 274 S HA 0.314 4.784 4.470 -0.000 0.000 0.279 274 S C -2.113 172.612 174.600 0.208 0.000 1.341 274 S CA -0.909 57.384 58.200 0.155 0.000 1.043 274 S CB 0.993 64.260 63.200 0.112 0.000 0.887 274 S HN -0.011 nan 8.310 nan 0.000 0.516 275 P HA 0.450 nan 4.420 nan 0.000 0.271 275 P C -0.936 176.445 177.300 0.135 0.000 1.216 275 P CA -0.396 62.813 63.100 0.181 0.000 0.776 275 P CB 0.411 32.185 31.700 0.122 0.000 0.881 276 L N 2.290 123.591 121.223 0.130 0.000 2.611 276 L HA 0.679 5.019 4.340 -0.000 0.000 0.260 276 L C -1.186 175.658 176.870 -0.043 0.000 0.924 276 L CA -0.073 54.788 54.840 0.035 0.000 0.901 276 L CB 1.809 43.883 42.059 0.025 0.000 1.369 276 L HN 0.528 nan 8.230 nan 0.000 0.415 277 T N 0.615 115.096 114.554 -0.123 0.000 2.896 277 T HA 0.438 4.788 4.350 -0.000 0.000 0.297 277 T C 0.545 175.115 174.700 -0.216 0.000 1.108 277 T CA 0.230 62.140 62.100 -0.316 0.000 1.004 277 T CB 1.740 70.446 68.868 -0.270 0.000 1.159 277 T HN 0.936 nan 8.240 nan 0.000 0.499 278 Q N 1.377 121.032 119.800 -0.242 0.000 2.096 278 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 278 Q C 1.669 177.613 176.000 -0.093 0.000 0.982 278 Q CA 2.602 58.319 55.803 -0.143 0.000 0.850 278 Q CB -0.663 27.998 28.738 -0.129 0.000 0.901 278 Q HN 0.873 nan 8.270 nan 0.000 0.422 279 E N 0.304 120.449 120.200 -0.092 0.000 2.200 279 E HA -0.289 4.061 4.350 -0.000 0.000 0.211 279 E C 1.690 178.261 176.600 -0.050 0.000 1.048 279 E CA 2.199 58.563 56.400 -0.060 0.000 0.851 279 E CB -0.129 29.538 29.700 -0.055 0.000 0.747 279 E HN 0.726 nan 8.360 nan 0.000 0.462 280 Q N 0.060 119.827 119.800 -0.055 0.000 2.320 280 Q HA 0.098 4.438 4.340 -0.000 0.000 0.201 280 Q C -0.539 175.447 176.000 -0.023 0.000 0.910 280 Q CA -0.155 55.629 55.803 -0.032 0.000 0.946 280 Q CB 0.022 28.747 28.738 -0.022 0.000 1.062 280 Q HN 0.181 nan 8.270 nan 0.000 0.503 281 L N -0.772 120.433 121.223 -0.030 0.000 2.282 281 L HA 0.367 4.707 4.340 -0.000 0.000 0.287 281 L C -0.499 176.367 176.870 -0.007 0.000 1.075 281 L CA -0.948 53.885 54.840 -0.012 0.000 0.839 281 L CB -0.262 41.793 42.059 -0.007 0.000 1.219 281 L HN -0.138 nan 8.230 nan 0.000 0.434 282 I N 4.525 125.092 120.570 -0.005 0.000 2.648 282 I HA 0.251 4.421 4.170 -0.000 0.000 0.284 282 I C -1.769 174.345 176.117 -0.004 0.000 1.153 282 I CA -2.398 58.898 61.300 -0.006 0.000 1.426 282 I CB -0.392 37.603 38.000 -0.009 0.000 1.381 282 I HN 0.478 nan 8.210 nan 0.000 0.571 283 P HA 0.116 nan 4.420 nan 0.000 0.272 283 P C -0.188 177.106 177.300 -0.009 0.000 1.230 283 P CA -0.285 62.813 63.100 -0.004 0.000 0.788 283 P CB 0.493 32.191 31.700 -0.003 0.000 0.949 284 N N 2.094 120.788 118.700 -0.010 0.000 2.976 284 N HA 0.114 4.854 4.740 -0.000 0.000 0.255 284 N C 0.639 176.139 175.510 -0.018 0.000 1.312 284 N CA -0.082 52.956 53.050 -0.020 0.000 0.897 284 N CB -0.168 38.300 38.487 -0.030 0.000 1.184 284 N HN 0.187 nan 8.380 nan 0.000 0.497 285 L N 1.460 122.673 121.223 -0.015 0.000 2.046 285 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 285 L C 2.479 179.340 176.870 -0.015 0.000 1.077 285 L CA 1.618 56.451 54.840 -0.011 0.000 0.747 285 L CB -0.490 41.564 42.059 -0.008 0.000 0.896 285 L HN 0.378 nan 8.230 nan 0.000 0.432 286 A N -0.602 122.204 122.820 -0.023 0.000 1.933 286 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 286 A C 2.255 179.820 177.584 -0.031 0.000 1.175 286 A CA 1.550 53.571 52.037 -0.027 0.000 0.628 286 A CB -0.416 18.561 19.000 -0.038 0.000 0.814 286 A HN 0.239 nan 8.150 nan 0.000 0.444 287 M N -0.122 119.455 119.600 -0.038 0.000 2.882 287 M HA -0.188 4.291 4.480 -0.000 0.000 0.276 287 M C 1.965 178.256 176.300 -0.016 0.000 1.060 287 M CA 2.104 57.381 55.300 -0.037 0.000 1.072 287 M CB -1.207 31.368 32.600 -0.040 0.000 1.214 287 M HN 0.482 nan 8.290 nan 0.000 0.521 288 K N -0.368 120.028 120.400 -0.006 0.000 2.184 288 K HA -0.285 4.035 4.320 -0.000 0.000 0.210 288 K C 1.726 178.335 176.600 0.016 0.000 1.048 288 K CA 2.330 58.622 56.287 0.009 0.000 0.931 288 K CB -0.112 32.393 32.500 0.009 0.000 0.718 288 K HN 0.465 nan 8.250 nan 0.000 0.465 289 E N -0.636 119.570 120.200 0.009 0.000 2.076 289 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 289 E C 1.940 178.558 176.600 0.030 0.000 0.979 289 E CA 1.172 57.583 56.400 0.019 0.000 0.807 289 E CB 0.125 29.832 29.700 0.011 0.000 0.761 289 E HN 0.084 nan 8.360 nan 0.000 0.454 290 V N 1.513 121.434 119.914 0.013 0.000 2.231 290 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 290 V C 2.098 178.231 176.094 0.065 0.000 1.054 290 V CA 1.373 63.688 62.300 0.025 0.000 1.015 290 V CB -0.621 31.190 31.823 -0.020 0.000 0.638 290 V HN 0.194 nan 8.190 nan 0.000 0.444 291 I N 0.985 121.573 120.570 0.030 0.000 2.064 291 I HA -0.324 3.846 4.170 -0.000 0.000 0.234 291 I C 2.285 178.495 176.117 0.155 0.000 1.019 291 I CA 1.958 63.294 61.300 0.061 0.000 1.301 291 I CB -1.577 36.449 38.000 0.044 0.000 1.017 291 I HN 0.338 nan 8.210 nan 0.000 0.392 292 D N 0.348 120.807 120.400 0.099 0.000 2.191 292 D HA -0.204 4.436 4.640 -0.000 0.000 0.195 292 D C 2.103 178.467 176.300 0.108 0.000 1.003 292 D CA 1.830 55.885 54.000 0.092 0.000 0.867 292 D CB -0.256 40.577 40.800 0.055 0.000 0.926 292 D HN 0.468 nan 8.370 nan 0.000 0.450 293 A N -0.792 122.099 122.820 0.118 0.000 2.067 293 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 293 A C 1.912 179.589 177.584 0.155 0.000 1.158 293 A CA 0.932 53.037 52.037 0.114 0.000 0.661 293 A CB -0.621 18.446 19.000 0.112 0.000 0.801 293 A HN 0.429 nan 8.150 nan 0.000 0.452 294 F N -1.264 118.698 119.950 0.019 0.000 2.622 294 F HA 0.275 4.801 4.527 -0.000 0.000 0.288 294 F C 1.629 177.438 175.800 0.015 0.000 1.120 294 F CA 0.219 58.231 58.000 0.021 0.000 1.423 294 F CB 0.111 39.131 39.000 0.033 0.000 1.127 294 F HN 0.072 nan 8.300 nan 0.000 0.588 295 I N 0.308 121.040 120.570 0.269 0.000 2.226 295 I HA -0.224 3.945 4.170 -0.000 0.000 0.245 295 I C 1.174 177.271 176.117 -0.032 0.000 1.100 295 I CA 1.312 62.676 61.300 0.106 0.000 1.374 295 I CB -0.258 37.828 38.000 0.142 0.000 1.057 295 I HN 0.201 nan 8.210 nan 0.000 0.413 296 S N 0.150 115.845 115.700 -0.007 0.000 2.642 296 S HA 0.193 4.663 4.470 -0.000 0.000 0.309 296 S C 0.130 174.685 174.600 -0.076 0.000 1.125 296 S CA -0.108 58.075 58.200 -0.030 0.000 1.055 296 S CB 0.361 63.561 63.200 0.000 0.000 1.157 296 S HN 0.401 nan 8.310 nan 0.000 0.513 297 E N 4.088 124.200 120.200 -0.146 0.000 2.324 297 E HA 0.112 4.462 4.350 -0.000 0.000 0.279 297 E C -0.615 175.857 176.600 -0.214 0.000 1.081 297 E CA 0.127 56.413 56.400 -0.190 0.000 2.045 297 E CB -0.212 29.305 29.700 -0.304 0.000 2.820 297 E HN 0.628 nan 8.360 nan 0.000 1.085 298 N N 0.455 118.950 118.700 -0.341 0.000 2.610 298 N HA 0.569 5.309 4.740 -0.000 0.000 0.309 298 N C -0.411 174.956 175.510 -0.238 0.000 1.536 298 N CA 0.155 53.014 53.050 -0.319 0.000 0.954 298 N CB 1.899 40.079 38.487 -0.511 0.000 1.310 298 N HN 0.281 nan 8.380 nan 0.000 0.502 299 G N 0.000 108.701 108.800 -0.165 0.000 0.000 299 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 299 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 299 G CA 0.000 nan 45.100 nan 0.000 0.000 299 G HN 0.000 nan 8.290 nan 0.000 0.000