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 3cm2_1_D DATA FIRST_RESID 254 DATA SEQUENCE TNLPRNPSMA DYEARIFTFG TWIYSVNKEQ LARAGFYALG EGDKVKCFHC DATA SEQUENCE GGGLTDWKPS EDPWEQHAKW YPGCKYLLEQ KGQEYINNIH LTHSLEECLV DATA SEQUENCE RT 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 254 T HA 0.000 nan 4.350 nan 0.000 0.228 254 T C 0.000 174.730 174.700 0.050 0.000 1.109 254 T CA 0.000 62.126 62.100 0.043 0.000 1.349 254 T CB 0.000 68.898 68.868 0.050 0.000 0.612 255 N N 1.215 119.959 118.700 0.074 0.000 2.454 255 N HA 0.335 5.074 4.740 -0.001 0.000 0.285 255 N C -0.480 175.096 175.510 0.110 0.000 1.233 255 N CA -0.019 53.091 53.050 0.100 0.000 1.036 255 N CB -0.292 38.281 38.487 0.144 0.000 1.423 255 N HN 0.345 nan 8.380 nan 0.000 0.495 256 L N 2.684 123.908 121.223 0.003 0.000 2.375 256 L HA 0.380 4.720 4.340 -0.001 0.000 0.271 256 L C -1.820 174.869 176.870 -0.302 0.000 1.107 256 L CA -2.071 52.734 54.840 -0.057 0.000 0.806 256 L CB 0.658 42.699 42.059 -0.029 0.000 1.146 256 L HN 0.220 nan 8.230 nan 0.000 0.447 257 P HA 0.076 nan 4.420 nan 0.000 0.265 257 P C 0.086 177.241 177.300 -0.242 0.000 1.222 257 P CA -0.002 62.806 63.100 -0.486 0.000 0.767 257 P CB 0.535 32.244 31.700 0.015 0.000 0.801 258 R N 2.966 123.297 120.500 -0.282 0.000 2.152 258 R HA -0.067 4.273 4.340 -0.001 0.000 0.232 258 R C 0.556 176.840 176.300 -0.028 0.000 1.117 258 R CA 0.995 57.021 56.100 -0.123 0.000 0.981 258 R CB 0.035 30.267 30.300 -0.114 0.000 0.870 258 R HN 0.356 nan 8.270 nan 0.000 0.451 259 N N -0.575 118.146 118.700 0.034 0.000 2.790 259 N HA 0.163 4.903 4.740 -0.001 0.000 0.256 259 N C -2.428 173.143 175.510 0.102 0.000 1.409 259 N CA -1.985 51.109 53.050 0.073 0.000 0.799 259 N CB 1.522 40.082 38.487 0.122 0.000 1.170 259 N HN -0.157 nan 8.380 nan 0.000 0.507 260 P HA -0.103 nan 4.420 nan 0.000 0.219 260 P C 1.067 178.354 177.300 -0.021 0.000 1.146 260 P CA 1.170 64.299 63.100 0.048 0.000 0.808 260 P CB 0.225 31.936 31.700 0.019 0.000 0.779 261 S N -2.350 113.313 115.700 -0.063 0.000 2.515 261 S HA 0.031 4.500 4.470 -0.001 0.000 0.231 261 S C 1.486 175.971 174.600 -0.192 0.000 0.987 261 S CA 0.753 58.881 58.200 -0.121 0.000 0.936 261 S CB -0.654 62.470 63.200 -0.126 0.000 0.766 261 S HN 0.012 nan 8.310 nan 0.000 0.528 262 M N 0.944 120.418 119.600 -0.209 0.000 2.475 262 M HA 0.450 4.929 4.480 -0.001 0.000 0.283 262 M C 1.777 177.762 176.300 -0.524 0.000 1.165 262 M CA -0.103 55.006 55.300 -0.317 0.000 0.976 262 M CB -0.545 31.811 32.600 -0.406 0.000 1.428 262 M HN 0.459 nan 8.290 nan 0.000 0.495 263 A N 0.124 122.652 122.820 -0.486 0.000 1.972 263 A HA -0.090 4.229 4.320 -0.001 0.000 0.219 263 A C 0.737 177.929 177.584 -0.654 0.000 1.169 263 A CA 1.191 52.753 52.037 -0.792 0.000 0.635 263 A CB -0.303 18.564 19.000 -0.222 0.000 0.810 263 A HN 0.308 nan 8.150 nan 0.000 0.446 264 D N -2.207 117.980 120.400 -0.354 0.000 2.304 264 D HA 0.283 4.922 4.640 -0.001 0.000 0.250 264 D C 0.694 176.901 176.300 -0.156 0.000 1.107 264 D CA -0.341 53.547 54.000 -0.187 0.000 0.885 264 D CB 0.590 41.325 40.800 -0.108 0.000 1.192 264 D HN 0.299 nan 8.370 nan 0.000 0.436 265 Y N 2.551 122.759 120.300 -0.153 0.000 2.151 265 Y HA -0.298 4.252 4.550 -0.001 0.000 0.284 265 Y C 1.957 177.832 175.900 -0.042 0.000 1.166 265 Y CA 1.956 60.007 58.100 -0.082 0.000 1.163 265 Y CB 0.233 38.678 38.460 -0.025 0.000 0.974 265 Y HN 0.449 nan 8.280 nan 0.000 0.511 266 E N 0.358 120.597 120.200 0.065 0.000 2.049 266 E HA -0.234 4.115 4.350 -0.001 0.000 0.198 266 E C 2.329 178.894 176.600 -0.058 0.000 1.007 266 E CA 1.700 58.114 56.400 0.024 0.000 0.809 266 E CB -0.723 28.999 29.700 0.035 0.000 0.749 266 E HN 0.519 nan 8.360 nan 0.000 0.450 267 A N 0.376 123.131 122.820 -0.108 0.000 2.076 267 A HA -0.211 4.109 4.320 -0.001 0.000 0.220 267 A C 2.049 179.576 177.584 -0.096 0.000 1.160 267 A CA 1.616 53.571 52.037 -0.136 0.000 0.653 267 A CB -0.371 18.512 19.000 -0.196 0.000 0.801 267 A HN 0.136 nan 8.150 nan 0.000 0.455 268 R N -0.767 119.651 120.500 -0.138 0.000 2.075 268 R HA 0.009 4.349 4.340 -0.001 0.000 0.220 268 R C 1.958 178.279 176.300 0.036 0.000 1.118 268 R CA 1.357 57.420 56.100 -0.062 0.000 0.986 268 R CB -0.515 29.728 30.300 -0.095 0.000 0.884 268 R HN 0.653 nan 8.270 nan 0.000 0.439 269 I N -1.011 119.461 120.570 -0.162 0.000 2.493 269 I HA -0.167 4.003 4.170 -0.001 0.000 0.254 269 I C 2.087 178.270 176.117 0.110 0.000 1.160 269 I CA 1.186 62.459 61.300 -0.045 0.000 1.445 269 I CB -0.687 37.164 38.000 -0.248 0.000 1.086 269 I HN -0.062 nan 8.210 nan 0.000 0.433 270 F N 2.650 122.573 119.950 -0.045 0.000 2.120 270 F HA -0.296 4.230 4.527 -0.001 0.000 0.300 270 F C 2.747 178.533 175.800 -0.024 0.000 1.095 270 F CA 2.335 60.318 58.000 -0.029 0.000 1.249 270 F CB -0.504 38.462 39.000 -0.056 0.000 0.995 270 F HN 0.283 nan 8.300 nan 0.000 0.480 271 T N -2.595 112.004 114.554 0.075 0.000 3.007 271 T HA -0.211 4.138 4.350 -0.001 0.000 0.270 271 T C 1.462 176.004 174.700 -0.263 0.000 1.107 271 T CA 1.044 63.081 62.100 -0.105 0.000 1.118 271 T CB -1.108 67.650 68.868 -0.184 0.000 0.889 271 T HN 0.250 nan 8.240 nan 0.000 0.506 272 F N 1.680 121.553 119.950 -0.129 0.000 2.664 272 F HA 0.454 4.981 4.527 -0.001 0.000 0.301 272 F C 2.290 178.068 175.800 -0.037 0.000 1.126 272 F CA -0.630 57.291 58.000 -0.133 0.000 1.373 272 F CB -0.538 38.230 39.000 -0.386 0.000 1.042 272 F HN 0.243 nan 8.300 nan 0.000 0.535 273 G N 0.289 109.078 108.800 -0.018 0.000 2.732 273 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.222 273 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.222 273 G C 0.830 175.749 174.900 0.032 0.000 1.203 273 G CA 1.403 46.447 45.100 -0.094 0.000 0.780 273 G HN 0.298 nan 8.290 nan 0.000 0.621 274 T N 0.194 114.799 114.554 0.084 0.000 3.254 274 T HA 0.293 4.642 4.350 -0.001 0.000 0.385 274 T C -0.886 173.943 174.700 0.216 0.000 1.528 274 T CA -0.487 61.672 62.100 0.099 0.000 1.212 274 T CB 0.394 69.279 68.868 0.029 0.000 1.145 274 T HN 0.341 nan 8.240 nan 0.000 0.631 275 W N 5.404 126.724 121.300 0.033 0.000 2.291 275 W HA 0.363 5.022 4.660 -0.001 0.000 0.312 275 W C 0.338 176.840 176.519 -0.027 0.000 1.061 275 W CA -1.153 56.248 57.345 0.094 0.000 1.296 275 W CB 0.550 30.121 29.460 0.186 0.000 1.223 275 W HN 0.671 nan 8.180 nan 0.000 0.421 276 I N 3.052 123.288 120.570 -0.556 0.000 3.875 276 I HA 0.215 4.385 4.170 -0.001 0.000 0.329 276 I C -0.846 174.774 176.117 -0.829 0.000 1.295 276 I CA -0.043 60.871 61.300 -0.643 0.000 1.129 276 I CB -0.279 37.319 38.000 -0.669 0.000 1.008 276 I HN 0.114 nan 8.210 nan 0.000 0.413 277 Y N 0.880 120.754 120.300 -0.709 0.000 2.453 277 Y HA 0.382 4.931 4.550 -0.001 0.000 0.326 277 Y C 1.814 177.618 175.900 -0.160 0.000 1.186 277 Y CA -0.414 57.380 58.100 -0.509 0.000 1.200 277 Y CB 1.542 39.550 38.460 -0.754 0.000 1.247 277 Y HN 0.051 nan 8.280 nan 0.000 0.482 278 S N -0.911 114.859 115.700 0.117 0.000 2.562 278 S HA 0.057 4.526 4.470 -0.001 0.000 0.221 278 S C 0.263 174.952 174.600 0.149 0.000 0.975 278 S CA -0.141 58.127 58.200 0.113 0.000 0.918 278 S CB -0.445 62.807 63.200 0.086 0.000 0.772 278 S HN 0.301 nan 8.310 nan 0.000 0.531 279 V N 3.957 123.992 119.914 0.200 0.000 2.488 279 V HA 0.189 4.308 4.120 -0.001 0.000 0.277 279 V C 0.597 176.746 176.094 0.093 0.000 1.046 279 V CA -0.823 61.539 62.300 0.103 0.000 0.986 279 V CB 0.767 32.545 31.823 -0.074 0.000 0.989 279 V HN 0.528 nan 8.190 nan 0.000 0.475 280 N N 4.645 123.324 118.700 -0.035 0.000 2.440 280 N HA 0.006 4.745 4.740 -0.001 0.000 0.265 280 N C 1.220 176.513 175.510 -0.361 0.000 1.239 280 N CA -0.107 52.880 53.050 -0.106 0.000 0.909 280 N CB 0.945 39.390 38.487 -0.069 0.000 1.066 280 N HN 0.783 nan 8.380 nan 0.000 0.474 281 K N 2.979 123.068 120.400 -0.518 0.000 2.211 281 K HA -0.108 4.212 4.320 -0.001 0.000 0.203 281 K C 1.019 177.103 176.600 -0.859 0.000 1.050 281 K CA 1.162 56.769 56.287 -1.134 0.000 0.945 281 K CB 0.127 31.943 32.500 -1.140 0.000 0.732 281 K HN 0.417 nan 8.250 nan 0.000 0.451 282 E N 1.460 121.419 120.200 -0.401 0.000 2.072 282 E HA -0.115 4.235 4.350 -0.001 0.000 0.190 282 E C 2.122 178.654 176.600 -0.113 0.000 0.982 282 E CA 1.152 57.457 56.400 -0.159 0.000 0.803 282 E CB -0.020 29.669 29.700 -0.018 0.000 0.755 282 E HN 0.353 nan 8.360 nan 0.000 0.453 283 Q N 0.031 119.733 119.800 -0.163 0.000 2.030 283 Q HA -0.165 4.175 4.340 -0.001 0.000 0.204 283 Q C 2.214 178.078 176.000 -0.227 0.000 0.986 283 Q CA 1.291 57.010 55.803 -0.140 0.000 0.843 283 Q CB -0.191 28.486 28.738 -0.101 0.000 0.904 283 Q HN 0.267 nan 8.270 nan 0.000 0.420 284 L N -0.118 120.888 121.223 -0.363 0.000 2.012 284 L HA -0.251 4.089 4.340 -0.001 0.000 0.210 284 L C 2.461 179.272 176.870 -0.099 0.000 1.073 284 L CA 1.295 55.961 54.840 -0.290 0.000 0.748 284 L CB -0.560 41.102 42.059 -0.661 0.000 0.891 284 L HN 0.241 nan 8.230 nan 0.000 0.431 285 A N -0.333 122.331 122.820 -0.260 0.000 1.930 285 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 285 A C 2.378 180.013 177.584 0.085 0.000 1.175 285 A CA 1.254 53.219 52.037 -0.119 0.000 0.627 285 A CB -0.431 18.316 19.000 -0.421 0.000 0.815 285 A HN 0.298 nan 8.150 nan 0.000 0.443 286 R N -0.500 120.107 120.500 0.180 0.000 2.096 286 R HA -0.075 4.265 4.340 -0.001 0.000 0.235 286 R C 2.048 178.341 176.300 -0.011 0.000 1.127 286 R CA 1.143 57.379 56.100 0.227 0.000 0.968 286 R CB -0.360 30.038 30.300 0.164 0.000 0.861 286 R HN 0.475 nan 8.270 nan 0.000 0.440 287 A N -0.298 122.228 122.820 -0.489 0.000 2.235 287 A HA 0.198 4.518 4.320 -0.001 0.000 0.208 287 A C 1.343 178.692 177.584 -0.393 0.000 1.172 287 A CA 0.865 52.176 52.037 -1.210 0.000 0.786 287 A CB -0.122 18.270 19.000 -1.014 0.000 0.804 287 A HN 0.488 nan 8.150 nan 0.000 0.479 288 G N -2.205 106.565 108.800 -0.050 0.000 2.176 288 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.232 288 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.232 288 G C -0.022 174.859 174.900 -0.032 0.000 0.986 288 G CA 0.034 45.139 45.100 0.008 0.000 0.643 288 G HN 0.311 nan 8.290 nan 0.000 0.522 289 F N 0.839 120.835 119.950 0.078 0.000 2.382 289 F HA 0.691 5.218 4.527 -0.001 0.000 0.331 289 F C 0.698 176.583 175.800 0.142 0.000 1.121 289 F CA -0.582 57.421 58.000 0.006 0.000 1.183 289 F CB 0.658 39.627 39.000 -0.052 0.000 1.207 289 F HN 0.304 nan 8.300 nan 0.000 0.555 290 Y N -0.287 120.148 120.300 0.225 0.000 2.553 290 Y HA 0.838 5.387 4.550 -0.001 0.000 0.347 290 Y C -0.724 174.973 175.900 -0.339 0.000 1.019 290 Y CA -2.320 55.744 58.100 -0.059 0.000 1.032 290 Y CB 0.488 38.902 38.460 -0.077 0.000 1.284 290 Y HN 0.751 nan 8.280 nan 0.000 0.466 291 A N 2.960 125.300 122.820 -0.800 0.000 2.371 291 A HA 0.456 4.776 4.320 -0.001 0.000 0.257 291 A C 0.401 177.907 177.584 -0.130 0.000 1.089 291 A CA -0.635 51.044 52.037 -0.596 0.000 0.794 291 A CB 0.219 18.701 19.000 -0.864 0.000 1.029 291 A HN 1.022 nan 8.150 nan 0.000 0.488 292 L N 1.349 122.544 121.223 -0.047 0.000 2.354 292 L HA 0.243 4.583 4.340 -0.001 0.000 0.212 292 L C 1.615 178.506 176.870 0.034 0.000 1.091 292 L CA 0.975 55.835 54.840 0.034 0.000 0.828 292 L CB -0.199 41.871 42.059 0.018 0.000 0.973 292 L HN 1.151 nan 8.230 nan 0.000 0.461 293 G N 0.978 109.802 108.800 0.041 0.000 2.135 293 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.183 293 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.183 293 G C 0.037 174.968 174.900 0.051 0.000 1.004 293 G CA -0.116 45.016 45.100 0.054 0.000 0.677 293 G HN 0.387 nan 8.290 nan 0.000 0.512 294 E N 0.114 120.342 120.200 0.046 0.000 2.914 294 E HA 0.493 4.842 4.350 -0.001 0.000 0.246 294 E C 1.106 177.713 176.600 0.011 0.000 1.146 294 E CA 0.247 56.663 56.400 0.027 0.000 0.803 294 E CB -0.007 29.700 29.700 0.013 0.000 1.409 294 E HN 1.553 nan 8.360 nan 0.000 0.392 295 G N 3.869 112.688 108.800 0.032 0.000 2.550 295 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.277 295 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.277 295 G C 0.372 175.111 174.900 -0.268 0.000 1.190 295 G CA 0.371 45.461 45.100 -0.016 0.000 0.971 295 G HN 0.661 nan 8.290 nan 0.000 0.559 296 D N 1.032 121.066 120.400 -0.610 0.000 2.325 296 D HA 0.138 4.777 4.640 -0.001 0.000 0.225 296 D C 0.752 177.070 176.300 0.030 0.000 1.096 296 D CA 0.206 53.846 54.000 -0.601 0.000 0.844 296 D CB -0.125 40.094 40.800 -0.968 0.000 0.925 296 D HN 0.646 nan 8.370 nan 0.000 0.513 297 K N 0.726 121.124 120.400 -0.003 0.000 2.466 297 K HA 0.173 4.492 4.320 -0.001 0.000 0.278 297 K C 0.208 176.821 176.600 0.022 0.000 1.048 297 K CA 0.184 56.482 56.287 0.017 0.000 1.088 297 K CB 0.858 33.345 32.500 -0.021 0.000 0.884 297 K HN 0.163 nan 8.250 nan 0.000 0.478 298 V N -0.114 119.801 119.914 0.002 0.000 3.074 298 V HA 0.673 4.793 4.120 -0.001 0.000 0.314 298 V C -0.763 175.246 176.094 -0.141 0.000 1.117 298 V CA -1.059 61.171 62.300 -0.117 0.000 1.014 298 V CB 2.128 33.875 31.823 -0.128 0.000 1.057 298 V HN 0.722 nan 8.190 nan 0.000 0.438 299 K N 0.680 120.915 120.400 -0.273 0.000 2.527 299 K HA 0.616 4.935 4.320 -0.001 0.000 0.260 299 K C -1.374 175.088 176.600 -0.230 0.000 0.937 299 K CA -0.470 55.649 56.287 -0.280 0.000 0.826 299 K CB 2.123 34.314 32.500 -0.515 0.000 1.359 299 K HN 1.133 nan 8.250 nan 0.000 0.434 300 C N 5.222 124.421 119.300 -0.169 0.000 2.514 300 C HA 0.262 4.721 4.460 -0.001 0.000 0.392 300 C C 1.809 176.755 174.990 -0.073 0.000 1.294 300 C CA -0.566 58.273 59.018 -0.298 0.000 1.957 300 C CB -1.236 26.219 27.740 -0.476 0.000 2.541 300 C HN 0.899 nan 8.230 nan 0.000 0.569 301 F N 3.674 123.656 119.950 0.053 0.000 2.365 301 F HA -0.015 4.511 4.527 -0.001 0.000 0.300 301 F C 1.993 177.828 175.800 0.060 0.000 1.090 301 F CA 1.862 59.966 58.000 0.173 0.000 1.408 301 F CB -0.745 38.309 39.000 0.090 0.000 1.060 301 F HN 0.825 nan 8.300 nan 0.000 0.534 302 H N 0.332 118.811 119.070 -0.986 0.000 2.422 302 H HA 0.051 4.606 4.556 -0.001 0.000 0.303 302 H C 2.049 177.204 175.328 -0.288 0.000 1.033 302 H CA 1.577 57.160 56.048 -0.775 0.000 1.335 302 H CB -0.004 29.149 29.762 -1.016 0.000 1.458 302 H HN 0.437 nan 8.280 nan 0.000 0.556 303 C N -0.745 118.511 119.300 -0.072 0.000 2.780 303 C HA 0.511 4.970 4.460 -0.001 0.000 0.267 303 C C 1.826 176.746 174.990 -0.116 0.000 1.266 303 C CA 0.546 59.555 59.018 -0.016 0.000 1.709 303 C CB -0.023 27.782 27.740 0.109 0.000 1.975 303 C HN 0.727 nan 8.230 nan 0.000 0.582 304 G N 0.628 109.332 108.800 -0.159 0.000 2.179 304 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.260 304 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.260 304 G C 0.491 175.219 174.900 -0.286 0.000 0.977 304 G CA 0.294 45.301 45.100 -0.156 0.000 0.641 304 G HN 1.287 nan 8.290 nan 0.000 0.533 305 G N 0.278 108.759 108.800 -0.532 0.000 2.340 305 G HA2 0.606 4.565 3.960 -0.001 0.000 0.245 305 G HA3 0.606 4.565 3.960 -0.001 0.000 0.245 305 G C 0.522 175.091 174.900 -0.551 0.000 1.294 305 G CA 0.718 45.105 45.100 -1.188 0.000 0.896 305 G HN 1.290 nan 8.290 nan 0.000 0.522 306 G N 0.305 108.923 108.800 -0.304 0.000 2.448 306 G HA2 0.598 4.558 3.960 -0.001 0.000 0.324 306 G HA3 0.598 4.558 3.960 -0.001 0.000 0.324 306 G C -1.355 173.507 174.900 -0.063 0.000 1.203 306 G CA -0.543 44.500 45.100 -0.096 0.000 0.954 306 G HN 0.512 nan 8.290 nan 0.000 0.480 307 L N 0.874 122.023 121.223 -0.124 0.000 2.445 307 L HA 0.746 5.085 4.340 -0.001 0.000 0.262 307 L C 0.326 177.079 176.870 -0.195 0.000 0.974 307 L CA -0.646 53.994 54.840 -0.334 0.000 0.822 307 L CB 1.933 43.677 42.059 -0.524 0.000 1.339 307 L HN 0.779 nan 8.230 nan 0.000 0.409 308 T N -1.591 112.754 114.554 -0.349 0.000 2.804 308 T HA 0.478 4.828 4.350 -0.001 0.000 0.290 308 T C -0.557 173.975 174.700 -0.281 0.000 1.099 308 T CA -0.683 61.312 62.100 -0.174 0.000 1.011 308 T CB 1.706 70.492 68.868 -0.137 0.000 1.291 308 T HN 0.523 nan 8.240 nan 0.000 0.523 309 D N -0.422 119.915 120.400 -0.106 0.000 2.699 309 D HA -0.142 4.498 4.640 -0.001 0.000 0.239 309 D C -1.190 175.064 176.300 -0.077 0.000 1.136 309 D CA 0.234 54.184 54.000 -0.083 0.000 0.668 309 D CB -1.367 39.372 40.800 -0.103 0.000 1.060 309 D HN 0.525 nan 8.370 nan 0.000 0.429 310 W N 1.741 122.977 121.300 -0.106 0.000 2.322 310 W HA 0.190 4.849 4.660 -0.001 0.000 0.328 310 W C 1.248 177.765 176.519 -0.002 0.000 1.395 310 W CA -0.251 57.067 57.345 -0.046 0.000 1.267 310 W CB 0.476 29.920 29.460 -0.027 0.000 1.259 310 W HN -0.143 nan 8.180 nan 0.000 0.560 311 K N 5.882 126.398 120.400 0.192 0.000 2.270 311 K HA 0.084 4.404 4.320 -0.001 0.000 0.276 311 K C -1.250 175.470 176.600 0.200 0.000 1.023 311 K CA -1.541 54.840 56.287 0.156 0.000 0.955 311 K CB 0.294 32.857 32.500 0.104 0.000 0.975 311 K HN 0.175 nan 8.250 nan 0.000 0.471 312 P HA -0.211 nan 4.420 nan 0.000 0.217 312 P C 0.959 178.345 177.300 0.145 0.000 1.148 312 P CA 1.548 64.733 63.100 0.141 0.000 0.834 312 P CB 0.223 31.983 31.700 0.099 0.000 0.783 313 S N -2.087 113.697 115.700 0.139 0.000 2.501 313 S HA 0.033 4.503 4.470 -0.001 0.000 0.220 313 S C 0.832 175.537 174.600 0.175 0.000 0.997 313 S CA -0.244 58.036 58.200 0.134 0.000 0.919 313 S CB -0.726 62.536 63.200 0.104 0.000 0.778 313 S HN 0.160 nan 8.310 nan 0.000 0.523 314 E N 1.883 122.218 120.200 0.225 0.000 2.413 314 E HA 0.183 4.532 4.350 -0.001 0.000 0.263 314 E C -0.960 175.857 176.600 0.361 0.000 1.015 314 E CA 0.103 56.673 56.400 0.284 0.000 0.916 314 E CB 0.347 30.223 29.700 0.292 0.000 0.947 314 E HN 0.326 nan 8.360 nan 0.000 0.440 315 D N 3.006 123.621 120.400 0.360 0.000 2.280 315 D HA 0.160 4.800 4.640 -0.001 0.000 0.236 315 D C -1.987 174.618 176.300 0.509 0.000 1.082 315 D CA -2.207 52.017 54.000 0.373 0.000 0.834 315 D CB 1.422 42.420 40.800 0.330 0.000 1.100 315 D HN 0.029 nan 8.370 nan 0.000 0.486 316 P HA -0.134 nan 4.420 nan 0.000 0.214 316 P C 0.925 178.612 177.300 0.645 0.000 1.163 316 P CA 1.308 64.701 63.100 0.489 0.000 0.889 316 P CB 0.050 31.809 31.700 0.097 0.000 0.790 317 W N 0.200 121.792 121.300 0.486 0.000 2.358 317 W HA -0.122 4.537 4.660 -0.001 0.000 0.303 317 W C 2.474 179.318 176.519 0.540 0.000 1.208 317 W CA 0.627 58.241 57.345 0.449 0.000 1.274 317 W CB -0.417 29.187 29.460 0.241 0.000 1.138 317 W HN 0.035 nan 8.180 nan 0.000 0.515 318 E N -0.185 120.456 120.200 0.734 0.000 2.051 318 E HA -0.259 4.090 4.350 -0.001 0.000 0.192 318 E C 2.193 179.059 176.600 0.444 0.000 0.991 318 E CA 1.072 57.782 56.400 0.518 0.000 0.799 318 E CB -0.362 29.561 29.700 0.371 0.000 0.748 318 E HN 0.202 nan 8.360 nan 0.000 0.449 319 Q N 0.079 120.169 119.800 0.484 0.000 2.061 319 Q HA -0.215 4.125 4.340 -0.001 0.000 0.204 319 Q C 2.010 178.381 176.000 0.619 0.000 0.984 319 Q CA 1.529 57.601 55.803 0.449 0.000 0.846 319 Q CB -0.743 28.144 28.738 0.248 0.000 0.902 319 Q HN 0.561 nan 8.270 nan 0.000 0.421 320 H N -0.117 119.360 119.070 0.679 0.000 2.319 320 H HA -0.158 4.398 4.556 -0.001 0.000 0.297 320 H C 1.821 177.475 175.328 0.544 0.000 1.097 320 H CA 1.366 57.846 56.048 0.720 0.000 1.285 320 H CB 0.258 30.424 29.762 0.672 0.000 1.368 320 H HN 0.322 nan 8.280 nan 0.000 0.495 321 A N 0.614 123.797 122.820 0.605 0.000 1.929 321 A HA -0.128 4.191 4.320 -0.001 0.000 0.216 321 A C 2.244 179.958 177.584 0.217 0.000 1.176 321 A CA 1.386 53.660 52.037 0.396 0.000 0.628 321 A CB -0.375 18.848 19.000 0.371 0.000 0.816 321 A HN 0.430 nan 8.150 nan 0.000 0.444 322 K N -1.381 119.028 120.400 0.015 0.000 2.001 322 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 322 K C 1.827 178.240 176.600 -0.312 0.000 1.048 322 K CA 1.698 57.725 56.287 -0.432 0.000 0.932 322 K CB -0.283 31.867 32.500 -0.584 0.000 0.715 322 K HN 0.605 nan 8.250 nan 0.000 0.437 323 W N -0.399 120.769 121.300 -0.220 0.000 2.443 323 W HA -0.015 4.645 4.660 -0.000 0.000 0.296 323 W C 0.433 176.566 176.519 -0.644 0.000 1.202 323 W CA 0.395 57.408 57.345 -0.552 0.000 1.312 323 W CB 0.118 29.032 29.460 -0.910 0.000 1.120 323 W HN 0.036 nan 8.180 nan 0.000 0.536 324 Y N 0.213 120.788 120.300 0.458 0.000 2.495 324 Y HA 0.283 4.833 4.550 -0.001 0.000 0.362 324 Y C -1.660 174.434 175.900 0.322 0.000 0.956 324 Y CA -2.171 56.154 58.100 0.374 0.000 1.127 324 Y CB -0.032 38.668 38.460 0.401 0.000 1.173 324 Y HN -0.187 nan 8.280 nan 0.000 0.639 325 P HA -0.123 nan 4.420 nan 0.000 0.225 325 P C 1.496 178.890 177.300 0.157 0.000 1.148 325 P CA 1.343 64.586 63.100 0.238 0.000 0.779 325 P CB 0.307 32.080 31.700 0.123 0.000 0.780 326 G N -0.517 108.390 108.800 0.179 0.000 2.572 326 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.216 326 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.216 326 G C 0.486 175.465 174.900 0.132 0.000 1.133 326 G CA -0.157 45.021 45.100 0.129 0.000 0.791 326 G HN 0.380 nan 8.290 nan 0.000 0.538 327 C N 1.269 120.674 119.300 0.176 0.000 2.538 327 C HA 0.167 4.627 4.460 -0.001 0.000 0.408 327 C C 2.214 177.226 174.990 0.036 0.000 1.421 327 C CA 0.147 59.256 59.018 0.151 0.000 1.642 327 C CB 0.219 28.073 27.740 0.190 0.000 2.553 327 C HN 0.599 nan 8.230 nan 0.000 0.604 328 K N 3.640 124.035 120.400 -0.008 0.000 2.167 328 K HA -0.117 4.202 4.320 -0.001 0.000 0.203 328 K C 1.641 178.097 176.600 -0.240 0.000 1.052 328 K CA 1.342 57.556 56.287 -0.122 0.000 0.956 328 K CB -0.308 32.151 32.500 -0.068 0.000 0.735 328 K HN 0.915 nan 8.250 nan 0.000 0.451 329 Y N 1.323 121.302 120.300 -0.536 0.000 2.181 329 Y HA -0.224 4.325 4.550 -0.001 0.000 0.288 329 Y C 1.863 177.690 175.900 -0.121 0.000 1.146 329 Y CA 1.420 59.324 58.100 -0.325 0.000 1.164 329 Y CB -0.301 37.963 38.460 -0.327 0.000 0.982 329 Y HN 0.109 nan 8.280 nan 0.000 0.515 330 L N -0.159 120.974 121.223 -0.151 0.000 2.042 330 L HA -0.175 4.164 4.340 -0.001 0.000 0.210 330 L C 2.222 178.930 176.870 -0.270 0.000 1.076 330 L CA 1.785 56.489 54.840 -0.227 0.000 0.749 330 L CB -1.128 40.797 42.059 -0.224 0.000 0.893 330 L HN 0.407 nan 8.230 nan 0.000 0.432 331 L N -0.312 120.805 121.223 -0.177 0.000 2.017 331 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 331 L C 2.336 179.094 176.870 -0.188 0.000 1.073 331 L CA 1.853 56.607 54.840 -0.142 0.000 0.745 331 L CB -0.689 41.323 42.059 -0.079 0.000 0.894 331 L HN 0.403 nan 8.230 nan 0.000 0.432 332 E N -1.369 118.706 120.200 -0.209 0.000 2.358 332 E HA -0.141 4.209 4.350 -0.001 0.000 0.195 332 E C 1.938 178.378 176.600 -0.267 0.000 1.010 332 E CA 0.390 56.675 56.400 -0.191 0.000 0.856 332 E CB 0.092 29.715 29.700 -0.128 0.000 0.795 332 E HN 0.573 nan 8.360 nan 0.000 0.504 333 Q N -0.021 119.527 119.800 -0.420 0.000 2.204 333 Q HA 0.031 4.370 4.340 -0.001 0.000 0.198 333 Q C 1.631 177.280 176.000 -0.584 0.000 0.946 333 Q CA 0.827 56.322 55.803 -0.514 0.000 0.859 333 Q CB 0.424 28.738 28.738 -0.707 0.000 0.946 333 Q HN 0.056 nan 8.270 nan 0.000 0.474 334 K N -0.777 119.256 120.400 -0.612 0.000 2.436 334 K HA 0.260 4.580 4.320 -0.001 0.000 0.198 334 K C 0.651 177.067 176.600 -0.306 0.000 1.174 334 K CA 0.769 56.662 56.287 -0.657 0.000 0.951 334 K CB 1.260 33.142 32.500 -1.029 0.000 1.040 334 K HN 0.228 nan 8.250 nan 0.000 0.536 335 G N 1.851 110.529 108.800 -0.202 0.000 2.730 335 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.686 335 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.686 335 G C 0.344 175.234 174.900 -0.017 0.000 1.343 335 G CA -0.109 44.935 45.100 -0.093 0.000 0.826 335 G HN 0.130 nan 8.290 nan 0.000 0.582 336 Q N -0.057 119.736 119.800 -0.012 0.000 2.135 336 Q HA -0.127 4.213 4.340 -0.001 0.000 0.204 336 Q C 2.416 178.434 176.000 0.030 0.000 0.981 336 Q CA 1.965 57.773 55.803 0.008 0.000 0.856 336 Q CB -0.056 28.679 28.738 -0.005 0.000 0.902 336 Q HN 0.774 nan 8.270 nan 0.000 0.425 337 E N 0.133 120.352 120.200 0.031 0.000 2.072 337 E HA -0.198 4.152 4.350 -0.001 0.000 0.191 337 E C 1.825 178.457 176.600 0.053 0.000 0.985 337 E CA 0.895 57.314 56.400 0.031 0.000 0.801 337 E CB -0.384 29.329 29.700 0.023 0.000 0.750 337 E HN 0.439 nan 8.360 nan 0.000 0.452 338 Y N 1.893 122.167 120.300 -0.043 0.000 2.097 338 Y HA -0.237 4.313 4.550 -0.000 0.000 0.282 338 Y C 2.256 178.160 175.900 0.007 0.000 1.152 338 Y CA 1.650 59.727 58.100 -0.039 0.000 1.136 338 Y CB -0.293 38.105 38.460 -0.103 0.000 0.975 338 Y HN -0.119 nan 8.280 nan 0.000 0.498 339 I N 0.469 121.136 120.570 0.160 0.000 2.142 339 I HA -0.380 3.789 4.170 -0.001 0.000 0.240 339 I C 2.007 178.185 176.117 0.102 0.000 1.078 339 I CA 1.667 63.052 61.300 0.141 0.000 1.343 339 I CB -0.610 37.478 38.000 0.147 0.000 1.046 339 I HN 0.290 nan 8.210 nan 0.000 0.405 340 N N 0.902 119.636 118.700 0.056 0.000 2.205 340 N HA -0.209 4.530 4.740 -0.001 0.000 0.186 340 N C 1.622 177.151 175.510 0.032 0.000 1.015 340 N CA 1.206 54.283 53.050 0.045 0.000 0.862 340 N CB -0.776 37.717 38.487 0.010 0.000 0.986 340 N HN 0.355 nan 8.380 nan 0.000 0.429 341 N N 1.209 119.888 118.700 -0.036 0.000 2.069 341 N HA -0.080 4.659 4.740 -0.001 0.000 0.191 341 N C 1.477 176.935 175.510 -0.086 0.000 1.031 341 N CA 0.735 53.738 53.050 -0.078 0.000 0.852 341 N CB -0.164 38.238 38.487 -0.141 0.000 1.018 341 N HN 0.054 nan 8.380 nan 0.000 0.423 342 I N 0.817 121.298 120.570 -0.148 0.000 2.208 342 I HA -0.242 3.928 4.170 -0.001 0.000 0.245 342 I C 2.089 178.195 176.117 -0.018 0.000 1.097 342 I CA 1.385 62.621 61.300 -0.108 0.000 1.363 342 I CB -1.543 36.335 38.000 -0.204 0.000 1.051 342 I HN 0.392 nan 8.210 nan 0.000 0.413 343 H N 0.266 119.326 119.070 -0.016 0.000 2.363 343 H HA -0.004 4.551 4.556 -0.001 0.000 0.301 343 H C 2.502 177.837 175.328 0.011 0.000 1.074 343 H CA 1.021 57.058 56.048 -0.019 0.000 1.354 343 H CB -0.008 29.721 29.762 -0.055 0.000 1.397 343 H HN 0.253 nan 8.280 nan 0.000 0.516 344 L N 0.377 121.662 121.223 0.103 0.000 2.013 344 L HA -0.208 4.131 4.340 -0.001 0.000 0.212 344 L C 2.611 179.492 176.870 0.017 0.000 1.073 344 L CA 1.655 56.521 54.840 0.043 0.000 0.753 344 L CB -0.664 41.404 42.059 0.015 0.000 0.890 344 L HN 0.276 nan 8.230 nan 0.000 0.432 345 T N -2.190 112.364 114.554 -0.001 0.000 2.746 345 T HA -0.202 4.148 4.350 -0.001 0.000 0.267 345 T C 1.779 176.415 174.700 -0.107 0.000 1.039 345 T CA 1.154 63.214 62.100 -0.067 0.000 1.142 345 T CB -0.380 68.421 68.868 -0.110 0.000 0.866 345 T HN 0.405 nan 8.240 nan 0.000 0.444 346 H N 0.819 119.831 119.070 -0.097 0.000 2.387 346 H HA 0.023 4.578 4.556 -0.000 0.000 0.299 346 H C 2.704 177.988 175.328 -0.074 0.000 1.090 346 H CA 1.431 57.416 56.048 -0.105 0.000 1.332 346 H CB -0.086 29.573 29.762 -0.172 0.000 1.386 346 H HN 0.309 nan 8.280 nan 0.000 0.516 347 S N 0.926 116.660 115.700 0.057 0.000 2.355 347 S HA -0.094 4.376 4.470 -0.001 0.000 0.222 347 S C 2.305 176.902 174.600 -0.005 0.000 1.031 347 S CA 0.395 58.608 58.200 0.021 0.000 0.993 347 S CB -0.300 62.914 63.200 0.024 0.000 0.859 347 S HN 0.275 nan 8.310 nan 0.000 0.453 348 L N 1.645 122.859 121.223 -0.016 0.000 1.989 348 L HA -0.157 4.183 4.340 -0.001 0.000 0.211 348 L C 2.832 179.678 176.870 -0.038 0.000 1.071 348 L CA 1.826 56.650 54.840 -0.027 0.000 0.749 348 L CB -0.535 41.504 42.059 -0.034 0.000 0.890 348 L HN 0.378 nan 8.230 nan 0.000 0.431 349 E N 0.099 120.261 120.200 -0.062 0.000 2.038 349 E HA -0.314 4.036 4.350 -0.001 0.000 0.195 349 E C 1.942 178.515 176.600 -0.046 0.000 1.000 349 E CA 1.616 57.974 56.400 -0.071 0.000 0.803 349 E CB -0.234 29.392 29.700 -0.124 0.000 0.750 349 E HN 0.432 nan 8.360 nan 0.000 0.448 350 E N 0.426 120.605 120.200 -0.035 0.000 2.136 350 E HA -0.230 4.119 4.350 -0.001 0.000 0.202 350 E C 2.143 178.731 176.600 -0.019 0.000 1.019 350 E CA 1.568 57.955 56.400 -0.021 0.000 0.819 350 E CB -0.480 29.213 29.700 -0.011 0.000 0.739 350 E HN 0.341 nan 8.360 nan 0.000 0.458 351 C N -0.247 119.041 119.300 -0.019 0.000 2.504 351 C HA 0.165 4.625 4.460 -0.001 0.000 0.279 351 C C 2.850 177.830 174.990 -0.016 0.000 1.358 351 C CA -0.105 58.904 59.018 -0.016 0.000 1.747 351 C CB -1.018 26.714 27.740 -0.014 0.000 2.037 351 C HN 0.424 nan 8.230 nan 0.000 0.503 352 L N 0.811 122.021 121.223 -0.020 0.000 2.027 352 L HA 0.020 4.359 4.340 -0.001 0.000 0.206 352 L C 1.045 177.905 176.870 -0.018 0.000 1.074 352 L CA 0.862 55.690 54.840 -0.019 0.000 0.745 352 L CB -0.570 41.475 42.059 -0.023 0.000 0.898 352 L HN 0.063 nan 8.230 nan 0.000 0.433 353 V N 1.217 121.119 119.914 -0.020 0.000 2.572 353 V HA 0.031 4.151 4.120 -0.001 0.000 0.291 353 V C 1.215 177.300 176.094 -0.014 0.000 1.039 353 V CA 0.366 62.656 62.300 -0.017 0.000 1.055 353 V CB 0.843 32.654 31.823 -0.019 0.000 0.969 353 V HN 0.605 nan 8.190 nan 0.000 0.482 354 R N 2.982 123.476 120.500 -0.011 0.000 3.728 354 R HA -0.191 4.149 4.340 -0.001 0.000 0.478 354 R C 0.328 176.622 176.300 -0.009 0.000 0.932 354 R CA 0.997 57.092 56.100 -0.010 0.000 1.317 354 R CB -2.016 28.278 30.300 -0.010 0.000 1.987 354 R HN 0.931 nan 8.270 nan 0.000 0.509 355 T N 0.000 114.548 114.554 -0.010 0.000 3.816 355 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 355 T CA 0.000 62.094 62.100 -0.009 0.000 1.349 355 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 355 T HN 0.000 nan 8.240 nan 0.000 0.658