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 2zpm_1_A DATA FIRST_RESID 224 DATA SEQUENCE PVLENVQPNS AASXAGLQAG DRIVXVDGQP LTQWVTFVXL VRDNPGXSLA DATA SEQUENCE LEIERQGSPL SLTLIPESXP GNGXAIGFVG IEPXVI 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 224 P HA 0.000 nan 4.420 nan 0.000 0.216 224 P C 0.000 177.229 177.300 -0.119 0.000 1.155 224 P CA 0.000 63.068 63.100 -0.053 0.000 0.800 224 P CB 0.000 31.809 31.700 0.181 0.000 0.726 225 V N 2.102 121.875 119.914 -0.234 0.000 2.370 225 V HA 0.330 4.450 4.120 0.001 0.000 0.283 225 V C 0.840 176.813 176.094 -0.202 0.000 1.023 225 V CA -0.704 61.497 62.300 -0.164 0.000 0.857 225 V CB 1.955 33.700 31.823 -0.130 0.000 0.985 225 V HN 0.274 nan 8.190 nan 0.000 0.443 226 L N 3.457 124.614 121.223 -0.111 0.000 2.410 226 L HA 0.222 4.562 4.340 0.001 0.000 0.273 226 L C 1.505 178.331 176.870 -0.073 0.000 1.152 226 L CA -0.023 54.776 54.840 -0.069 0.000 0.855 226 L CB 0.478 42.543 42.059 0.011 0.000 1.129 226 L HN 0.685 nan 8.230 nan 0.000 0.463 227 E N 2.695 122.849 120.200 -0.076 0.000 2.072 227 E HA -0.085 4.266 4.350 0.001 0.000 0.190 227 E C 0.199 176.786 176.600 -0.022 0.000 0.982 227 E CA 1.007 57.374 56.400 -0.055 0.000 0.803 227 E CB 0.333 30.000 29.700 -0.055 0.000 0.755 227 E HN 0.713 nan 8.360 nan 0.000 0.453 228 N N -2.026 116.674 118.700 -0.001 0.000 2.961 228 N HA 0.261 5.001 4.740 0.001 0.000 0.245 228 N C -2.196 173.330 175.510 0.027 0.000 1.404 228 N CA -0.582 52.475 53.050 0.011 0.000 0.880 228 N CB 1.705 40.200 38.487 0.013 0.000 1.461 228 N HN -0.151 nan 8.380 nan 0.000 0.510 229 V N 1.936 121.866 119.914 0.025 0.000 2.531 229 V HA 0.435 4.555 4.120 0.001 0.000 0.301 229 V C -0.316 175.796 176.094 0.029 0.000 1.034 229 V CA -0.696 61.621 62.300 0.027 0.000 0.865 229 V CB 1.504 33.342 31.823 0.025 0.000 0.995 229 V HN 0.612 nan 8.190 nan 0.000 0.424 230 Q N 6.070 125.890 119.800 0.034 0.000 2.352 230 Q HA 0.263 4.603 4.340 0.001 0.000 0.260 230 Q C -2.241 173.786 176.000 0.046 0.000 0.976 230 Q CA -1.417 54.416 55.803 0.050 0.000 0.881 230 Q CB 0.926 29.714 28.738 0.083 0.000 1.235 230 Q HN 0.470 nan 8.270 nan 0.000 0.419 231 P HA -0.053 nan 4.420 nan 0.000 0.272 231 P C -0.933 176.397 177.300 0.050 0.000 1.230 231 P CA 0.060 63.184 63.100 0.040 0.000 0.788 231 P CB 0.392 32.111 31.700 0.033 0.000 0.949 232 N N -2.132 116.594 118.700 0.043 0.000 2.747 232 N HA -0.145 4.595 4.740 0.001 0.000 0.249 232 N C -0.216 175.333 175.510 0.065 0.000 1.107 232 N CA 0.768 53.847 53.050 0.048 0.000 0.707 232 N CB -1.673 36.841 38.487 0.046 0.000 1.054 232 N HN 0.650 nan 8.380 nan 0.000 0.555 233 S N -1.956 113.780 115.700 0.060 0.000 2.689 233 S HA 0.843 5.313 4.470 0.001 0.000 0.306 233 S C 1.302 175.925 174.600 0.039 0.000 1.104 233 S CA -0.433 57.807 58.200 0.067 0.000 0.973 233 S CB 2.063 65.288 63.200 0.041 0.000 1.121 233 S HN 0.193 nan 8.310 nan 0.000 0.523 234 A N 0.964 123.800 122.820 0.027 0.000 1.908 234 A HA 0.152 4.472 4.320 0.001 0.000 0.218 234 A C 2.300 179.890 177.584 0.009 0.000 1.181 234 A CA 1.945 53.990 52.037 0.013 0.000 0.627 234 A CB -1.664 17.335 19.000 -0.001 0.000 0.818 234 A HN 1.371 nan 8.150 nan 0.000 0.445 235 A N 0.235 123.052 122.820 -0.005 0.000 1.930 235 A HA 0.101 4.422 4.320 0.001 0.000 0.217 235 A C 1.906 179.504 177.584 0.023 0.000 1.175 235 A CA 1.430 53.478 52.037 0.019 0.000 0.627 235 A CB -1.082 17.931 19.000 0.021 0.000 0.815 235 A HN 0.927 nan 8.150 nan 0.000 0.443 239 G N -0.268 108.543 108.800 0.018 0.000 2.157 239 G HA2 -0.164 3.797 3.960 0.001 0.000 0.239 239 G HA3 -0.164 3.797 3.960 0.001 0.000 0.239 239 G C 0.154 175.062 174.900 0.013 0.000 0.982 239 G CA 0.276 45.385 45.100 0.014 0.000 0.650 239 G HN 0.804 nan 8.290 nan 0.000 0.527 240 L N 0.018 121.252 121.223 0.018 0.000 2.452 240 L HA 0.558 4.898 4.340 0.001 0.000 0.267 240 L C 0.876 177.755 176.870 0.015 0.000 1.188 240 L CA 0.120 54.970 54.840 0.017 0.000 0.821 240 L CB 0.827 42.904 42.059 0.030 0.000 1.102 240 L HN 0.339 nan 8.230 nan 0.000 0.470 241 Q N 0.811 120.616 119.800 0.009 0.000 2.456 241 Q HA 0.553 4.894 4.340 0.001 0.000 0.284 241 Q C -0.829 175.172 176.000 0.001 0.000 1.061 241 Q CA -1.070 54.737 55.803 0.006 0.000 0.799 241 Q CB 2.133 30.872 28.738 0.002 0.000 1.445 241 Q HN 0.724 nan 8.270 nan 0.000 0.411 242 A N 0.339 123.159 122.820 0.000 0.000 2.587 242 A HA 0.330 4.651 4.320 0.001 0.000 0.235 242 A C 1.217 178.790 177.584 -0.017 0.000 1.044 242 A CA 1.472 53.504 52.037 -0.008 0.000 0.754 242 A CB -0.880 18.116 19.000 -0.008 0.000 0.968 242 A HN 1.142 nan 8.150 nan 0.000 0.509 243 G N 1.957 110.739 108.800 -0.029 0.000 2.217 243 G HA2 -0.206 3.754 3.960 0.001 0.000 0.246 243 G HA3 -0.206 3.754 3.960 0.001 0.000 0.246 243 G C 0.007 174.885 174.900 -0.036 0.000 0.990 243 G CA 0.365 45.444 45.100 -0.035 0.000 0.627 243 G HN 0.881 nan 8.290 nan 0.000 0.522 244 D N 0.371 120.754 120.400 -0.030 0.000 2.414 244 D HA 0.413 5.053 4.640 0.001 0.000 0.242 244 D C 0.779 177.052 176.300 -0.044 0.000 1.129 244 D CA 0.118 54.099 54.000 -0.031 0.000 0.885 244 D CB 0.713 41.498 40.800 -0.024 0.000 1.198 244 D HN 0.468 nan 8.370 nan 0.000 0.437 245 R N 2.413 122.887 120.500 -0.044 0.000 2.338 245 R HA 0.402 4.742 4.340 0.001 0.000 0.317 245 R C -0.502 175.764 176.300 -0.056 0.000 0.968 245 R CA -0.625 55.445 56.100 -0.049 0.000 0.849 245 R CB 0.503 30.779 30.300 -0.040 0.000 1.128 245 R HN 0.404 nan 8.270 nan 0.000 0.448 246 I N 5.559 126.084 120.570 -0.075 0.000 2.337 246 I HA 0.143 4.313 4.170 0.001 0.000 0.291 246 I C 0.220 176.298 176.117 -0.066 0.000 1.046 246 I CA -0.528 60.703 61.300 -0.116 0.000 1.324 246 I CB 1.335 39.163 38.000 -0.287 0.000 1.409 246 I HN 0.354 nan 8.210 nan 0.000 0.494 250 D N 3.272 123.688 120.400 0.028 0.000 2.701 250 D HA -0.172 4.469 4.640 0.001 0.000 0.235 250 D C 1.363 177.671 176.300 0.013 0.000 1.155 250 D CA 2.620 56.631 54.000 0.018 0.000 0.649 250 D CB -1.057 39.752 40.800 0.015 0.000 1.050 250 D HN 1.900 nan 8.370 nan 0.000 0.425 251 G N -0.799 108.008 108.800 0.012 0.000 2.184 251 G HA2 -0.358 3.602 3.960 0.001 0.000 0.264 251 G HA3 -0.358 3.602 3.960 0.001 0.000 0.264 251 G C 0.151 175.057 174.900 0.009 0.000 0.975 251 G CA 0.571 45.676 45.100 0.009 0.000 0.642 251 G HN 0.519 nan 8.290 nan 0.000 0.536 252 Q N 0.463 120.270 119.800 0.011 0.000 2.256 252 Q HA 0.456 4.797 4.340 0.001 0.000 0.257 252 Q C -2.591 173.417 176.000 0.013 0.000 0.936 252 Q CA -2.057 53.753 55.803 0.012 0.000 0.903 252 Q CB 1.763 30.509 28.738 0.014 0.000 1.263 252 Q HN 0.138 nan 8.270 nan 0.000 0.440 253 P HA -0.055 nan 4.420 nan 0.000 0.265 253 P C -0.971 176.341 177.300 0.020 0.000 1.193 253 P CA -0.250 62.858 63.100 0.013 0.000 0.765 253 P CB 0.383 32.090 31.700 0.012 0.000 0.823 254 L N 4.413 125.649 121.223 0.021 0.000 2.312 254 L HA 0.217 4.557 4.340 0.001 0.000 0.287 254 L C 1.084 177.983 176.870 0.048 0.000 1.091 254 L CA 0.710 55.571 54.840 0.035 0.000 0.846 254 L CB -0.269 41.806 42.059 0.026 0.000 1.219 254 L HN 0.440 nan 8.230 nan 0.000 0.439 255 T N 0.532 115.116 114.554 0.051 0.000 3.022 255 T HA 0.249 4.599 4.350 0.001 0.000 0.250 255 T C 0.556 175.300 174.700 0.073 0.000 1.060 255 T CA 0.059 62.190 62.100 0.051 0.000 1.013 255 T CB 0.056 68.946 68.868 0.036 0.000 0.982 255 T HN 0.562 nan 8.240 nan 0.000 0.508 256 Q N -0.309 119.547 119.800 0.094 0.000 2.285 256 Q HA 0.213 4.553 4.340 0.001 0.000 0.269 256 Q C -0.350 175.765 176.000 0.191 0.000 1.030 256 Q CA -0.843 55.036 55.803 0.128 0.000 0.788 256 Q CB 2.027 30.817 28.738 0.087 0.000 1.266 256 Q HN 0.382 nan 8.270 nan 0.000 0.438 257 W N 3.899 125.226 121.300 0.045 0.000 2.321 257 W HA -0.219 4.441 4.660 -0.001 0.000 0.306 257 W C 1.118 177.705 176.519 0.114 0.000 1.217 257 W CA 1.789 59.180 57.345 0.078 0.000 1.257 257 W CB 0.160 29.653 29.460 0.055 0.000 1.145 257 W HN 0.557 nan 8.180 nan 0.000 0.509 258 V N 1.401 121.345 119.914 0.051 0.000 2.490 258 V HA -0.290 3.830 4.120 0.001 0.000 0.250 258 V C 2.191 178.215 176.094 -0.117 0.000 1.061 258 V CA 2.665 64.924 62.300 -0.069 0.000 1.064 258 V CB -0.750 31.085 31.823 0.020 0.000 0.670 258 V HN 0.183 nan 8.190 nan 0.000 0.461 259 T N 0.214 114.738 114.554 -0.050 0.000 2.684 259 T HA -0.225 4.125 4.350 0.001 0.000 0.267 259 T C 1.576 176.224 174.700 -0.087 0.000 1.036 259 T CA 2.183 64.257 62.100 -0.044 0.000 1.148 259 T CB -0.455 68.419 68.868 0.009 0.000 0.863 259 T HN 0.601 nan 8.240 nan 0.000 0.436 260 F N 2.489 122.257 119.950 -0.303 0.000 2.102 260 F HA 0.022 4.550 4.527 0.000 0.000 0.298 260 F C 1.186 176.721 175.800 -0.442 0.000 1.105 260 F CA 0.255 58.019 58.000 -0.394 0.000 1.239 260 F CB -0.701 37.964 39.000 -0.558 0.000 0.991 260 F HN -0.131 nan 8.300 nan 0.000 0.474 264 V N 0.932 120.593 119.914 -0.421 0.000 2.261 264 V HA -0.262 3.858 4.120 0.001 0.000 0.246 264 V C 2.431 178.397 176.094 -0.214 0.000 1.047 264 V CA 2.602 64.674 62.300 -0.380 0.000 1.015 264 V CB -0.599 30.880 31.823 -0.573 0.000 0.642 264 V HN 0.387 nan 8.190 nan 0.000 0.446 265 R N 0.091 120.475 120.500 -0.193 0.000 2.096 265 R HA -0.222 4.118 4.340 0.001 0.000 0.240 265 R C 1.746 178.001 176.300 -0.075 0.000 1.139 265 R CA 2.339 58.378 56.100 -0.102 0.000 0.952 265 R CB -0.294 29.951 30.300 -0.091 0.000 0.854 265 R HN 0.500 nan 8.270 nan 0.000 0.436 266 D N -0.542 119.805 120.400 -0.088 0.000 2.350 266 D HA 0.033 4.673 4.640 0.001 0.000 0.213 266 D C -0.127 176.141 176.300 -0.055 0.000 1.031 266 D CA 0.517 54.480 54.000 -0.061 0.000 0.861 266 D CB 0.255 41.019 40.800 -0.059 0.000 0.926 266 D HN 0.234 nan 8.370 nan 0.000 0.520 267 N N 1.612 120.272 118.700 -0.067 0.000 2.642 267 N HA 0.133 4.873 4.740 0.001 0.000 0.308 267 N C -2.647 172.836 175.510 -0.046 0.000 1.914 267 N CA -0.826 52.191 53.050 -0.053 0.000 0.893 267 N CB 1.814 40.266 38.487 -0.059 0.000 1.322 267 N HN 0.089 nan 8.380 nan 0.000 0.490 268 P HA 0.106 nan 4.420 nan 0.000 0.265 268 P C 0.811 178.103 177.300 -0.013 0.000 1.193 268 P CA 0.985 64.075 63.100 -0.017 0.000 0.765 268 P CB 0.700 32.398 31.700 -0.004 0.000 0.823 272 L N 5.273 126.503 121.223 0.011 0.000 2.287 272 L HA 0.896 5.236 4.340 0.001 0.000 0.287 272 L C 0.097 176.988 176.870 0.035 0.000 1.022 272 L CA -0.103 54.751 54.840 0.024 0.000 0.814 272 L CB 1.067 43.145 42.059 0.032 0.000 1.217 272 L HN 0.799 nan 8.230 nan 0.000 0.420 273 A N 6.943 129.781 122.820 0.029 0.000 2.302 273 A HA 0.602 4.923 4.320 0.001 0.000 0.295 273 A C -0.648 176.955 177.584 0.030 0.000 1.235 273 A CA -0.414 51.638 52.037 0.025 0.000 0.876 273 A CB -0.271 18.739 19.000 0.016 0.000 1.133 273 A HN 0.743 nan 8.150 nan 0.000 0.533 274 L N 2.460 123.700 121.223 0.028 0.000 2.322 274 L HA 0.477 4.818 4.340 0.001 0.000 0.279 274 L C -0.166 176.706 176.870 0.003 0.000 1.036 274 L CA -0.734 54.117 54.840 0.017 0.000 0.807 274 L CB 1.563 43.632 42.059 0.016 0.000 1.226 274 L HN 0.576 nan 8.230 nan 0.000 0.433 275 E N 4.243 124.439 120.200 -0.007 0.000 2.133 275 E HA 0.513 4.864 4.350 0.001 0.000 0.274 275 E C -0.687 175.900 176.600 -0.023 0.000 0.930 275 E CA -0.395 55.998 56.400 -0.011 0.000 0.770 275 E CB 2.662 32.358 29.700 -0.007 0.000 1.104 275 E HN 0.525 nan 8.360 nan 0.000 0.403 276 I N -1.578 118.979 120.570 -0.022 0.000 3.067 276 I HA 0.575 4.745 4.170 0.001 0.000 0.312 276 I C -0.309 175.794 176.117 -0.022 0.000 1.073 276 I CA -0.994 60.288 61.300 -0.030 0.000 1.016 276 I CB 2.445 40.425 38.000 -0.032 0.000 1.227 276 I HN 0.208 nan 8.210 nan 0.000 0.456 277 E N 2.875 123.060 120.200 -0.024 0.000 2.176 277 E HA 0.460 4.810 4.350 0.001 0.000 0.267 277 E C -1.274 175.314 176.600 -0.020 0.000 0.893 277 E CA -0.974 55.414 56.400 -0.020 0.000 0.761 277 E CB 1.649 31.337 29.700 -0.020 0.000 1.133 277 E HN 0.653 nan 8.360 nan 0.000 0.409 278 R N 3.831 124.321 120.500 -0.016 0.000 2.473 278 R HA 0.106 4.447 4.340 0.001 0.000 0.303 278 R C -0.768 175.524 176.300 -0.013 0.000 1.002 278 R CA -0.280 55.811 56.100 -0.015 0.000 0.884 278 R CB 0.722 31.015 30.300 -0.012 0.000 1.173 278 R HN 0.538 nan 8.270 nan 0.000 0.464 279 Q N 2.391 122.183 119.800 -0.014 0.000 2.435 279 Q HA -0.230 4.110 4.340 0.001 0.000 0.312 279 Q C 0.644 176.637 176.000 -0.011 0.000 1.333 279 Q CA 1.526 57.322 55.803 -0.013 0.000 0.883 279 Q CB -1.674 27.058 28.738 -0.010 0.000 1.170 279 Q HN 1.227 nan 8.270 nan 0.000 0.443 280 G N -1.664 107.128 108.800 -0.013 0.000 2.179 280 G HA2 -0.320 3.640 3.960 0.001 0.000 0.260 280 G HA3 -0.320 3.640 3.960 0.001 0.000 0.260 280 G C 0.178 175.073 174.900 -0.010 0.000 0.977 280 G CA 0.410 45.504 45.100 -0.011 0.000 0.641 280 G HN 0.475 nan 8.290 nan 0.000 0.533 281 S N 2.639 118.333 115.700 -0.009 0.000 2.489 281 S HA 0.657 5.127 4.470 0.001 0.000 0.291 281 S C -2.219 172.376 174.600 -0.008 0.000 1.151 281 S CA -0.917 57.278 58.200 -0.008 0.000 1.082 281 S CB 2.592 65.788 63.200 -0.007 0.000 1.019 281 S HN 0.312 nan 8.310 nan 0.000 0.492 282 P HA 0.447 nan 4.420 nan 0.000 0.284 282 P C -1.258 176.039 177.300 -0.006 0.000 1.253 282 P CA -0.420 62.676 63.100 -0.007 0.000 0.800 282 P CB 0.680 32.376 31.700 -0.006 0.000 0.961 283 L N 1.382 122.601 121.223 -0.007 0.000 2.422 283 L HA 0.398 4.739 4.340 0.001 0.000 0.264 283 L C 0.023 176.890 176.870 -0.004 0.000 0.984 283 L CA -0.635 54.203 54.840 -0.004 0.000 0.819 283 L CB 2.364 44.421 42.059 -0.004 0.000 1.330 283 L HN 0.228 nan 8.230 nan 0.000 0.410 284 S N 3.118 118.818 115.700 -0.001 0.000 2.442 284 S HA 0.774 5.245 4.470 0.001 0.000 0.297 284 S C -0.482 174.121 174.600 0.005 0.000 1.131 284 S CA -0.522 57.679 58.200 0.002 0.000 1.092 284 S CB 1.042 64.244 63.200 0.003 0.000 0.998 284 S HN 0.313 nan 8.310 nan 0.000 0.478 285 L N 1.873 123.101 121.223 0.008 0.000 2.327 285 L HA 0.637 4.977 4.340 0.001 0.000 0.258 285 L C -0.404 176.477 176.870 0.018 0.000 1.024 285 L CA -0.804 54.043 54.840 0.012 0.000 0.825 285 L CB 2.472 44.539 42.059 0.013 0.000 1.386 285 L HN 0.449 nan 8.230 nan 0.000 0.417 286 T N 2.482 117.048 114.554 0.020 0.000 2.786 286 T HA 0.538 4.889 4.350 0.001 0.000 0.283 286 T C -0.940 173.776 174.700 0.027 0.000 0.992 286 T CA -0.296 61.817 62.100 0.022 0.000 0.954 286 T CB 1.500 70.377 68.868 0.015 0.000 0.934 286 T HN 0.210 nan 8.240 nan 0.000 0.440 287 L N 4.755 125.999 121.223 0.035 0.000 2.313 287 L HA 0.701 5.041 4.340 0.001 0.000 0.283 287 L C -1.364 175.517 176.870 0.018 0.000 1.013 287 L CA -0.673 54.190 54.840 0.039 0.000 0.816 287 L CB 0.908 43.014 42.059 0.078 0.000 1.236 287 L HN 0.581 nan 8.230 nan 0.000 0.419 288 I N 7.379 127.955 120.570 0.009 0.000 2.460 288 I HA 0.392 4.562 4.170 0.001 0.000 0.277 288 I C -2.105 174.008 176.117 -0.007 0.000 1.057 288 I CA -1.579 59.721 61.300 0.000 0.000 1.179 288 I CB 1.002 39.006 38.000 0.007 0.000 1.329 288 I HN 0.503 nan 8.210 nan 0.000 0.478 289 P HA 0.074 nan 4.420 nan 0.000 0.265 289 P C -0.186 177.119 177.300 0.009 0.000 1.187 289 P CA 0.109 63.190 63.100 -0.032 0.000 0.766 289 P CB 0.668 32.326 31.700 -0.071 0.000 0.820 290 E N 0.340 120.568 120.200 0.048 0.000 2.561 290 E HA 0.490 4.840 4.350 0.001 0.000 0.254 290 E C -0.069 176.589 176.600 0.096 0.000 1.213 290 E CA -0.663 55.784 56.400 0.078 0.000 0.995 290 E CB 0.646 30.408 29.700 0.104 0.000 1.233 290 E HN 0.354 nan 8.360 nan 0.000 0.556 294 G N 1.618 110.394 108.800 -0.040 0.000 2.575 294 G HA2 -0.201 3.759 3.960 0.001 0.000 0.267 294 G HA3 -0.201 3.759 3.960 0.001 0.000 0.267 294 G C -0.164 174.721 174.900 -0.025 0.000 1.264 294 G CA 0.251 45.335 45.100 -0.027 0.000 0.935 294 G HN 0.641 nan 8.290 nan 0.000 0.568 295 N N 1.150 119.839 118.700 -0.017 0.000 2.707 295 N HA 0.644 5.385 4.740 0.001 0.000 0.249 295 N C 0.219 175.722 175.510 -0.012 0.000 1.299 295 N CA 1.790 54.831 53.050 -0.015 0.000 0.769 295 N CB 0.449 38.928 38.487 -0.013 0.000 1.236 295 N HN 2.386 nan 8.380 nan 0.000 0.524 299 I N -0.405 120.164 120.570 -0.002 0.000 2.892 299 I HA 0.912 5.082 4.170 0.001 0.000 0.306 299 I C 0.486 176.620 176.117 0.030 0.000 1.078 299 I CA -1.022 60.282 61.300 0.007 0.000 1.032 299 I CB 2.157 40.166 38.000 0.014 0.000 1.229 299 I HN 0.881 nan 8.210 nan 0.000 0.435 300 G N 2.379 111.188 108.800 0.015 0.000 2.527 300 G HA2 0.485 4.446 3.960 0.001 0.000 0.248 300 G HA3 0.485 4.446 3.960 0.001 0.000 0.248 300 G C -1.509 173.452 174.900 0.102 0.000 1.231 300 G CA -0.127 44.990 45.100 0.028 0.000 0.838 300 G HN 0.638 nan 8.290 nan 0.000 0.570 301 F N 1.769 121.678 119.950 -0.067 0.000 2.604 301 F HA 0.395 4.923 4.527 0.002 0.000 0.316 301 F C 0.261 176.038 175.800 -0.038 0.000 1.136 301 F CA -0.928 57.042 58.000 -0.051 0.000 0.989 301 F CB 1.932 40.916 39.000 -0.028 0.000 1.258 301 F HN 0.464 nan 8.300 nan 0.000 0.451 302 V N 2.136 121.598 119.914 -0.752 0.000 3.548 302 V HA 0.509 4.629 4.120 0.001 0.000 0.279 302 V C 0.951 176.739 176.094 -0.510 0.000 1.446 302 V CA 0.383 62.416 62.300 -0.446 0.000 1.023 302 V CB 0.213 31.893 31.823 -0.238 0.000 0.820 302 V HN 1.773 nan 8.190 nan 0.000 0.438 303 G N 1.378 109.571 108.800 -1.012 0.000 2.182 303 G HA2 -0.223 3.738 3.960 0.001 0.000 0.248 303 G HA3 -0.223 3.738 3.960 0.001 0.000 0.248 303 G C -0.208 174.592 174.900 -0.167 0.000 1.042 303 G CA 0.484 45.317 45.100 -0.446 0.000 0.775 303 G HN 0.623 nan 8.290 nan 0.000 0.501 304 I N 0.429 120.909 120.570 -0.150 0.000 2.377 304 I HA 0.295 4.465 4.170 0.001 0.000 0.293 304 I C 0.360 176.531 176.117 0.089 0.000 0.987 304 I CA -0.642 60.682 61.300 0.040 0.000 1.185 304 I CB 1.371 39.480 38.000 0.182 0.000 1.341 304 I HN 0.112 nan 8.210 nan 0.000 0.455 305 E N 7.972 128.224 120.200 0.087 0.000 2.105 305 E HA 0.252 4.602 4.350 0.001 0.000 0.285 305 E C -2.255 174.388 176.600 0.071 0.000 1.055 305 E CA -1.698 54.750 56.400 0.080 0.000 0.843 305 E CB 0.697 30.425 29.700 0.047 0.000 1.067 305 E HN 0.282 nan 8.360 nan 0.000 0.398 309 I N 0.000 120.539 120.570 -0.051 0.000 2.984 309 I HA 0.000 4.170 4.170 0.001 0.000 0.288 309 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 309 I CB 0.000 37.979 38.000 -0.035 0.000 1.214 309 I HN 0.000 nan 8.210 nan 0.000 0.494