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 1a7g_1_E DATA FIRST_RESID 291 DATA SEQUENCE ATTPIIHLKG DANILKCLRY RLSKYKQLYE QVSSTWHWTC TDGKHKNAIV DATA SEQUENCE TLTYISTSQR DDFLNTVVIP NTVSVSTGYM TI 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 291 A HA 0.000 nan 4.320 nan 0.000 0.244 291 A C 0.000 177.517 177.584 -0.111 0.000 1.274 291 A CA 0.000 51.988 52.037 -0.082 0.000 0.836 291 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 292 T N -1.016 113.443 114.554 -0.158 0.000 2.916 292 T HA 0.833 5.183 4.350 -0.000 0.000 0.292 292 T C -0.377 174.291 174.700 -0.053 0.000 1.055 292 T CA -0.549 61.447 62.100 -0.174 0.000 1.009 292 T CB 1.896 70.433 68.868 -0.552 0.000 1.118 292 T HN 0.794 nan 8.240 nan 0.000 0.497 293 T N 3.995 118.571 114.554 0.036 0.000 2.758 293 T HA 0.544 4.894 4.350 -0.000 0.000 0.285 293 T C -2.669 172.114 174.700 0.138 0.000 0.981 293 T CA -1.098 61.048 62.100 0.076 0.000 0.965 293 T CB 1.211 70.123 68.868 0.074 0.000 0.927 293 T HN 0.459 nan 8.240 nan 0.000 0.448 294 P HA 0.347 nan 4.420 nan 0.000 0.271 294 P C -0.493 176.972 177.300 0.274 0.000 1.216 294 P CA -0.406 62.810 63.100 0.193 0.000 0.771 294 P CB 0.377 32.170 31.700 0.154 0.000 0.864 295 I N -0.271 120.434 120.570 0.225 0.000 3.145 295 I HA 0.684 4.854 4.170 -0.000 0.000 0.313 295 I C -1.057 175.181 176.117 0.201 0.000 1.122 295 I CA -1.337 60.093 61.300 0.216 0.000 0.987 295 I CB 2.413 40.487 38.000 0.124 0.000 1.236 295 I HN 0.135 nan 8.210 nan 0.000 0.453 296 I N 1.430 122.131 120.570 0.218 0.000 2.722 296 I HA 0.390 4.560 4.170 -0.000 0.000 0.295 296 I C -1.217 175.036 176.117 0.227 0.000 1.161 296 I CA -0.418 60.988 61.300 0.177 0.000 1.032 296 I CB 2.650 40.793 38.000 0.238 0.000 1.244 296 I HN 0.674 nan 8.210 nan 0.000 0.421 297 H N 6.106 125.226 119.070 0.084 0.000 2.539 297 H HA 0.514 5.070 4.556 -0.000 0.000 0.332 297 H C -1.031 174.290 175.328 -0.013 0.000 1.031 297 H CA -0.860 55.206 56.048 0.029 0.000 1.206 297 H CB 1.812 31.599 29.762 0.040 0.000 1.446 297 H HN 0.241 nan 8.280 nan 0.000 0.496 298 L N 4.089 125.341 121.223 0.048 0.000 2.282 298 L HA 0.390 4.730 4.340 -0.000 0.000 0.288 298 L C -0.086 176.710 176.870 -0.122 0.000 1.033 298 L CA -0.357 54.475 54.840 -0.014 0.000 0.807 298 L CB 1.259 43.302 42.059 -0.026 0.000 1.209 298 L HN 0.432 nan 8.230 nan 0.000 0.423 299 K N 2.267 122.612 120.400 -0.092 0.000 2.324 299 K HA 0.831 5.151 4.320 -0.000 0.000 0.253 299 K C -0.394 176.142 176.600 -0.107 0.000 0.932 299 K CA -0.307 55.893 56.287 -0.146 0.000 0.799 299 K CB 2.322 34.768 32.500 -0.090 0.000 1.154 299 K HN 0.764 nan 8.250 nan 0.000 0.425 300 G N 2.167 110.888 108.800 -0.133 0.000 2.368 300 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.269 300 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.269 300 G C -1.676 173.157 174.900 -0.111 0.000 1.291 300 G CA -0.910 44.135 45.100 -0.092 0.000 0.903 300 G HN 0.693 nan 8.290 nan 0.000 0.483 301 D N 0.300 120.652 120.400 -0.079 0.000 2.443 301 D HA 0.486 5.126 4.640 -0.000 0.000 0.239 301 D C 1.579 177.743 176.300 -0.227 0.000 1.136 301 D CA 0.987 54.934 54.000 -0.088 0.000 0.879 301 D CB 1.352 42.150 40.800 -0.002 0.000 1.195 301 D HN 0.783 nan 8.370 nan 0.000 0.443 302 A N 3.868 126.399 122.820 -0.482 0.000 1.908 302 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 302 A C 1.925 179.262 177.584 -0.410 0.000 1.181 302 A CA 1.419 53.113 52.037 -0.572 0.000 0.627 302 A CB -0.539 17.971 19.000 -0.818 0.000 0.818 302 A HN 0.709 nan 8.150 nan 0.000 0.445 303 N N 0.129 118.608 118.700 -0.369 0.000 2.188 303 N HA -0.054 4.686 4.740 -0.000 0.000 0.184 303 N C 1.540 177.016 175.510 -0.057 0.000 1.018 303 N CA 1.370 54.365 53.050 -0.093 0.000 0.858 303 N CB -0.468 38.060 38.487 0.069 0.000 0.989 303 N HN 0.567 nan 8.380 nan 0.000 0.426 304 I N 0.649 121.182 120.570 -0.062 0.000 2.226 304 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 304 I C 1.840 177.920 176.117 -0.061 0.000 1.100 304 I CA 0.910 62.187 61.300 -0.039 0.000 1.374 304 I CB -0.238 37.741 38.000 -0.034 0.000 1.057 304 I HN 0.105 nan 8.210 nan 0.000 0.413 305 L N 0.397 121.554 121.223 -0.111 0.000 2.093 305 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 305 L C 2.538 179.325 176.870 -0.140 0.000 1.085 305 L CA 1.413 56.176 54.840 -0.127 0.000 0.755 305 L CB -0.630 41.324 42.059 -0.176 0.000 0.904 305 L HN 0.199 nan 8.230 nan 0.000 0.435 306 K N -0.493 119.813 120.400 -0.157 0.000 2.057 306 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 306 K C 2.200 178.676 176.600 -0.206 0.000 1.049 306 K CA 1.571 57.723 56.287 -0.225 0.000 0.931 306 K CB -0.342 32.053 32.500 -0.175 0.000 0.714 306 K HN 0.347 nan 8.250 nan 0.000 0.440 307 C N 0.944 120.245 119.300 0.002 0.000 2.457 307 C HA -0.023 4.437 4.460 -0.000 0.000 0.278 307 C C 2.558 177.616 174.990 0.113 0.000 1.309 307 C CA 0.143 59.263 59.018 0.170 0.000 1.735 307 C CB -0.692 27.130 27.740 0.138 0.000 1.992 307 C HN 0.473 nan 8.230 nan 0.000 0.493 308 L N 0.693 121.930 121.223 0.024 0.000 2.046 308 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 308 L C 2.938 179.819 176.870 0.018 0.000 1.077 308 L CA 1.535 56.386 54.840 0.018 0.000 0.747 308 L CB -0.516 41.533 42.059 -0.017 0.000 0.896 308 L HN 0.322 nan 8.230 nan 0.000 0.432 309 R N -1.344 119.117 120.500 -0.065 0.000 2.081 309 R HA -0.226 4.114 4.340 -0.000 0.000 0.235 309 R C 2.272 178.554 176.300 -0.030 0.000 1.131 309 R CA 1.936 57.971 56.100 -0.110 0.000 0.960 309 R CB -0.385 29.779 30.300 -0.225 0.000 0.856 309 R HN 0.358 nan 8.270 nan 0.000 0.436 310 Y N 0.280 120.600 120.300 0.035 0.000 2.181 310 Y HA -0.150 4.400 4.550 0.000 0.000 0.288 310 Y C 2.420 178.367 175.900 0.079 0.000 1.146 310 Y CA 1.407 59.538 58.100 0.051 0.000 1.164 310 Y CB -0.271 38.210 38.460 0.036 0.000 0.982 310 Y HN 0.024 nan 8.280 nan 0.000 0.515 311 R N -0.123 120.527 120.500 0.251 0.000 2.148 311 R HA -0.107 4.233 4.340 -0.000 0.000 0.227 311 R C 2.022 178.499 176.300 0.296 0.000 1.103 311 R CA 1.082 57.315 56.100 0.222 0.000 0.983 311 R CB -0.560 29.844 30.300 0.174 0.000 0.874 311 R HN 0.361 nan 8.270 nan 0.000 0.451 312 L N 1.087 122.469 121.223 0.266 0.000 2.353 312 L HA -0.151 4.189 4.340 -0.000 0.000 0.220 312 L C 2.501 179.644 176.870 0.455 0.000 1.133 312 L CA 1.156 56.223 54.840 0.378 0.000 0.798 312 L CB -0.650 41.498 42.059 0.148 0.000 0.922 312 L HN 0.287 nan 8.230 nan 0.000 0.445 313 S N 0.106 115.990 115.700 0.306 0.000 2.440 313 S HA -0.270 4.200 4.470 -0.000 0.000 0.238 313 S C 1.953 176.638 174.600 0.142 0.000 1.010 313 S CA 1.373 59.711 58.200 0.229 0.000 0.972 313 S CB -0.303 63.001 63.200 0.173 0.000 0.774 313 S HN 0.502 nan 8.310 nan 0.000 0.501 314 K N -0.285 120.171 120.400 0.092 0.000 2.366 314 K HA 0.029 4.349 4.320 -0.000 0.000 0.198 314 K C -0.023 176.352 176.600 -0.376 0.000 1.044 314 K CA 0.583 56.750 56.287 -0.201 0.000 0.973 314 K CB -0.001 32.271 32.500 -0.380 0.000 0.767 314 K HN 0.586 nan 8.250 nan 0.000 0.475 315 Y N 0.230 120.648 120.300 0.198 0.000 2.716 315 Y HA 0.266 4.816 4.550 0.000 0.000 0.260 315 Y C 0.663 176.727 175.900 0.273 0.000 1.141 315 Y CA -0.639 57.606 58.100 0.241 0.000 1.168 315 Y CB 0.782 39.414 38.460 0.287 0.000 1.189 315 Y HN -0.111 nan 8.280 nan 0.000 0.549 316 K N 0.754 121.283 120.400 0.216 0.000 2.160 316 K HA -0.254 4.066 4.320 -0.000 0.000 0.206 316 K C 2.140 178.596 176.600 -0.240 0.000 1.047 316 K CA 1.686 57.880 56.287 -0.156 0.000 0.930 316 K CB 0.018 32.464 32.500 -0.090 0.000 0.720 316 K HN 0.419 nan 8.250 nan 0.000 0.450 317 Q N 1.169 120.956 119.800 -0.020 0.000 2.369 317 Q HA -0.117 4.223 4.340 -0.000 0.000 0.206 317 Q C 1.562 177.606 176.000 0.075 0.000 0.963 317 Q CA 1.288 57.092 55.803 0.002 0.000 0.894 317 Q CB -0.158 28.605 28.738 0.042 0.000 0.965 317 Q HN 0.412 nan 8.270 nan 0.000 0.475 318 L N 0.339 121.691 121.223 0.215 0.000 2.591 318 L HA 0.179 4.519 4.340 -0.000 0.000 0.228 318 L C 0.147 177.318 176.870 0.501 0.000 1.133 318 L CA -0.075 55.010 54.840 0.408 0.000 0.880 318 L CB -0.244 42.169 42.059 0.591 0.000 1.033 318 L HN 0.213 nan 8.230 nan 0.000 0.450 319 Y N -4.686 115.715 120.300 0.169 0.000 2.713 319 Y HA 0.420 4.970 4.550 -0.000 0.000 0.335 319 Y C 0.249 176.062 175.900 -0.145 0.000 1.222 319 Y CA -1.113 56.907 58.100 -0.133 0.000 1.061 319 Y CB 0.742 38.922 38.460 -0.466 0.000 1.314 319 Y HN -0.310 nan 8.280 nan 0.000 0.453 320 E N 0.719 120.755 120.200 -0.274 0.000 2.083 320 E HA 0.158 4.508 4.350 -0.000 0.000 0.193 320 E C -0.598 175.955 176.600 -0.078 0.000 0.950 320 E CA 0.690 56.957 56.400 -0.222 0.000 0.849 320 E CB 0.251 29.871 29.700 -0.134 0.000 0.827 320 E HN 0.761 nan 8.360 nan 0.000 0.465 321 Q N 0.568 120.392 119.800 0.039 0.000 2.394 321 Q HA 0.545 4.885 4.340 -0.000 0.000 0.273 321 Q C -1.054 174.976 176.000 0.050 0.000 1.089 321 Q CA -0.662 55.194 55.803 0.089 0.000 0.812 321 Q CB 3.243 31.982 28.738 0.002 0.000 1.353 321 Q HN -0.112 nan 8.270 nan 0.000 0.438 322 V N 0.640 120.577 119.914 0.039 0.000 2.540 322 V HA 0.477 4.597 4.120 -0.000 0.000 0.302 322 V C 0.137 176.214 176.094 -0.029 0.000 1.035 322 V CA -0.869 61.377 62.300 -0.089 0.000 0.873 322 V CB 1.378 33.095 31.823 -0.177 0.000 0.992 322 V HN 0.919 nan 8.190 nan 0.000 0.428 323 S N 3.062 118.756 115.700 -0.009 0.000 2.655 323 S HA 0.584 5.054 4.470 -0.000 0.000 0.265 323 S C 0.411 175.020 174.600 0.016 0.000 1.240 323 S CA -0.110 58.108 58.200 0.031 0.000 0.986 323 S CB 1.295 64.569 63.200 0.123 0.000 0.985 323 S HN 1.180 nan 8.310 nan 0.000 0.562 324 S N 0.486 116.204 115.700 0.029 0.000 2.634 324 S HA 0.388 4.858 4.470 -0.000 0.000 0.261 324 S C 0.068 174.692 174.600 0.040 0.000 1.271 324 S CA -0.754 57.447 58.200 0.003 0.000 0.985 324 S CB -0.273 62.929 63.200 0.003 0.000 0.968 324 S HN 0.804 nan 8.310 nan 0.000 0.568 325 T N 2.951 117.487 114.554 -0.029 0.000 2.901 325 T HA 0.322 4.672 4.350 -0.000 0.000 0.301 325 T C -0.124 174.595 174.700 0.033 0.000 1.012 325 T CA -0.204 61.845 62.100 -0.086 0.000 1.135 325 T CB -0.316 68.467 68.868 -0.141 0.000 0.936 325 T HN 0.712 nan 8.240 nan 0.000 0.539 326 W N 3.714 124.896 121.300 -0.198 0.000 3.047 326 W HA 0.622 5.282 4.660 -0.000 0.000 0.341 326 W C -0.783 175.561 176.519 -0.291 0.000 1.225 326 W CA -1.020 56.166 57.345 -0.265 0.000 1.150 326 W CB 1.069 30.322 29.460 -0.346 0.000 1.470 326 W HN 0.803 nan 8.180 nan 0.000 0.578 327 H N -2.072 117.003 119.070 0.009 0.000 2.990 327 H HA 0.404 4.960 4.556 -0.000 0.000 0.343 327 H C -1.792 173.500 175.328 -0.060 0.000 1.270 327 H CA -1.051 54.872 56.048 -0.207 0.000 1.118 327 H CB 1.049 30.748 29.762 -0.104 0.000 1.861 327 H HN 0.592 nan 8.280 nan 0.000 0.544 328 W N 1.140 122.596 121.300 0.260 0.000 2.238 328 W HA 0.196 4.856 4.660 0.000 0.000 0.321 328 W C 1.302 177.970 176.519 0.249 0.000 1.293 328 W CA -0.401 57.066 57.345 0.203 0.000 1.204 328 W CB 1.254 30.814 29.460 0.166 0.000 1.167 328 W HN 0.645 nan 8.180 nan 0.000 0.553 329 T N 1.531 116.321 114.554 0.393 0.000 2.803 329 T HA -0.275 4.075 4.350 -0.000 0.000 0.269 329 T C 1.786 176.646 174.700 0.267 0.000 1.052 329 T CA 1.903 64.175 62.100 0.287 0.000 1.136 329 T CB -0.344 68.630 68.868 0.177 0.000 0.864 329 T HN 0.802 nan 8.240 nan 0.000 0.467 330 C N 2.065 121.518 119.300 0.256 0.000 2.432 330 C HA 0.065 4.525 4.460 -0.000 0.000 0.282 330 C C 1.564 176.655 174.990 0.169 0.000 1.388 330 C CA 0.065 59.183 59.018 0.167 0.000 1.777 330 C CB -2.033 25.771 27.740 0.108 0.000 1.882 330 C HN 0.534 nan 8.230 nan 0.000 0.520 331 T N -1.309 113.392 114.554 0.244 0.000 2.780 331 T HA 0.305 4.655 4.350 -0.000 0.000 0.294 331 T C 0.241 174.993 174.700 0.086 0.000 0.949 331 T CA 0.100 62.306 62.100 0.176 0.000 1.074 331 T CB 1.266 70.266 68.868 0.221 0.000 0.910 331 T HN 0.351 nan 8.240 nan 0.000 0.501 332 D N 2.801 123.225 120.400 0.038 0.000 2.366 332 D HA 0.125 4.765 4.640 -0.000 0.000 0.205 332 D C 1.582 177.864 176.300 -0.031 0.000 1.022 332 D CA 0.027 54.021 54.000 -0.011 0.000 0.868 332 D CB -0.312 40.492 40.800 0.006 0.000 0.953 332 D HN 0.864 nan 8.370 nan 0.000 0.514 333 G N 2.573 111.372 108.800 -0.002 0.000 2.444 333 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.289 333 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.289 333 G C 0.547 175.434 174.900 -0.022 0.000 0.814 333 G CA -0.031 45.069 45.100 -0.001 0.000 1.820 333 G HN -0.067 nan 8.290 nan 0.000 0.453 334 K N 1.204 121.589 120.400 -0.025 0.000 2.448 334 K HA 0.018 4.338 4.320 -0.000 0.000 0.278 334 K C 1.313 177.970 176.600 0.094 0.000 1.009 334 K CA 0.122 56.406 56.287 -0.005 0.000 0.995 334 K CB -0.040 32.441 32.500 -0.033 0.000 0.917 334 K HN 0.803 nan 8.250 nan 0.000 0.481 335 H N 0.938 119.957 119.070 -0.085 0.000 4.988 335 H HA -0.313 4.243 4.556 -0.000 0.000 0.062 335 H C 1.058 176.344 175.328 -0.069 0.000 0.573 335 H CA 2.434 58.440 56.048 -0.069 0.000 0.989 335 H CB -0.466 29.266 29.762 -0.050 0.000 0.461 335 H HN 0.588 nan 8.280 nan 0.000 0.781 336 K N 1.586 122.019 120.400 0.054 0.000 2.525 336 K HA 0.015 4.335 4.320 -0.000 0.000 0.192 336 K C 0.495 177.074 176.600 -0.035 0.000 1.029 336 K CA 0.820 57.104 56.287 -0.005 0.000 1.029 336 K CB 0.077 32.585 32.500 0.013 0.000 0.814 336 K HN 0.344 nan 8.250 nan 0.000 0.503 337 N N 0.254 118.932 118.700 -0.037 0.000 2.321 337 N HA 0.134 4.874 4.740 -0.000 0.000 0.242 337 N C -1.227 174.208 175.510 -0.125 0.000 1.141 337 N CA -0.354 52.673 53.050 -0.038 0.000 0.864 337 N CB 1.329 39.835 38.487 0.031 0.000 1.100 337 N HN 0.098 nan 8.380 nan 0.000 0.510 338 A N 0.598 123.304 122.820 -0.189 0.000 2.306 338 A HA 0.708 5.028 4.320 -0.000 0.000 0.314 338 A C -0.283 177.020 177.584 -0.469 0.000 1.164 338 A CA -0.323 51.540 52.037 -0.291 0.000 0.822 338 A CB 0.561 19.403 19.000 -0.262 0.000 1.130 338 A HN 0.200 nan 8.150 nan 0.000 0.496 339 I N 1.040 121.129 120.570 -0.801 0.000 2.934 339 I HA 0.577 4.747 4.170 -0.000 0.000 0.306 339 I C -0.991 174.467 176.117 -1.099 0.000 1.110 339 I CA -1.001 59.647 61.300 -1.086 0.000 1.019 339 I CB 2.443 39.328 38.000 -1.859 0.000 1.227 339 I HN 0.332 nan 8.210 nan 0.000 0.434 340 V N 2.235 121.739 119.914 -0.683 0.000 2.760 340 V HA 0.460 4.580 4.120 -0.000 0.000 0.309 340 V C -0.557 175.481 176.094 -0.094 0.000 1.077 340 V CA -0.404 61.708 62.300 -0.314 0.000 0.910 340 V CB 2.479 34.176 31.823 -0.209 0.000 1.008 340 V HN 0.786 nan 8.190 nan 0.000 0.424 341 T N 6.025 120.663 114.554 0.140 0.000 2.823 341 T HA 0.709 5.059 4.350 -0.000 0.000 0.279 341 T C -0.855 173.885 174.700 0.066 0.000 0.998 341 T CA -0.460 61.790 62.100 0.250 0.000 0.994 341 T CB 1.110 70.204 68.868 0.376 0.000 0.960 341 T HN 0.251 nan 8.240 nan 0.000 0.448 342 L N 2.963 124.187 121.223 0.001 0.000 2.354 342 L HA 0.698 5.038 4.340 -0.000 0.000 0.264 342 L C 0.530 177.230 176.870 -0.283 0.000 1.008 342 L CA -0.854 53.846 54.840 -0.232 0.000 0.819 342 L CB 2.229 44.015 42.059 -0.454 0.000 1.339 342 L HN 0.848 nan 8.230 nan 0.000 0.420 343 T N -1.691 112.593 114.554 -0.449 0.000 2.930 343 T HA 0.777 5.127 4.350 -0.000 0.000 0.290 343 T C -0.952 173.295 174.700 -0.755 0.000 1.052 343 T CA -0.597 61.293 62.100 -0.351 0.000 1.017 343 T CB 2.044 70.841 68.868 -0.119 0.000 1.137 343 T HN 0.304 nan 8.240 nan 0.000 0.511 344 Y N -0.693 119.607 120.300 0.000 0.000 2.581 344 Y HA 0.538 5.087 4.550 -0.000 0.000 0.345 344 Y C 1.262 177.164 175.900 0.002 0.000 1.036 344 Y CA -1.417 56.682 58.100 -0.002 0.000 1.042 344 Y CB 1.490 39.945 38.460 -0.009 0.000 1.289 344 Y HN 0.493 nan 8.280 nan 0.000 0.471 345 I N 0.577 121.241 120.570 0.156 0.000 2.315 345 I HA -0.130 4.040 4.170 -0.000 0.000 0.248 345 I C 0.510 176.680 176.117 0.088 0.000 1.117 345 I CA 1.334 62.685 61.300 0.084 0.000 1.404 345 I CB -0.107 37.928 38.000 0.058 0.000 1.071 345 I HN 0.598 nan 8.210 nan 0.000 0.419 346 S N -2.335 113.436 115.700 0.118 0.000 2.643 346 S HA 0.248 4.718 4.470 -0.000 0.000 0.270 346 S C 0.364 174.995 174.600 0.053 0.000 1.166 346 S CA -0.544 57.698 58.200 0.070 0.000 0.815 346 S CB 1.411 64.638 63.200 0.044 0.000 1.139 346 S HN -0.057 nan 8.310 nan 0.000 0.472 347 T N 1.451 116.015 114.554 0.016 0.000 2.788 347 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 347 T C 1.964 176.649 174.700 -0.025 0.000 1.044 347 T CA 1.967 64.056 62.100 -0.018 0.000 1.139 347 T CB -0.594 68.268 68.868 -0.010 0.000 0.867 347 T HN 0.671 nan 8.240 nan 0.000 0.454 348 S N 0.697 116.398 115.700 0.002 0.000 2.359 348 S HA -0.202 4.268 4.470 -0.000 0.000 0.224 348 S C 2.208 176.821 174.600 0.022 0.000 1.035 348 S CA 1.697 59.904 58.200 0.011 0.000 1.018 348 S CB -0.374 62.838 63.200 0.021 0.000 0.876 348 S HN 0.570 nan 8.310 nan 0.000 0.448 349 Q N 0.377 120.206 119.800 0.047 0.000 2.084 349 Q HA -0.161 4.178 4.340 -0.000 0.000 0.202 349 Q C 2.415 178.433 176.000 0.029 0.000 0.978 349 Q CA 1.471 57.334 55.803 0.101 0.000 0.844 349 Q CB -0.199 28.647 28.738 0.180 0.000 0.898 349 Q HN 0.557 nan 8.270 nan 0.000 0.426 350 R N 0.100 120.483 120.500 -0.195 0.000 2.096 350 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 350 R C 1.574 177.768 176.300 -0.177 0.000 1.127 350 R CA 1.865 57.626 56.100 -0.565 0.000 0.968 350 R CB -0.028 29.858 30.300 -0.690 0.000 0.861 350 R HN 0.358 nan 8.270 nan 0.000 0.440 351 D N 0.573 120.927 120.400 -0.078 0.000 2.097 351 D HA -0.156 4.484 4.640 -0.000 0.000 0.195 351 D C 1.417 177.725 176.300 0.014 0.000 0.989 351 D CA 1.332 55.318 54.000 -0.023 0.000 0.827 351 D CB -0.344 40.448 40.800 -0.013 0.000 0.966 351 D HN 0.266 nan 8.370 nan 0.000 0.456 352 D N -0.032 120.395 120.400 0.044 0.000 2.144 352 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 352 D C 1.845 178.200 176.300 0.091 0.000 0.984 352 D CA 0.379 54.420 54.000 0.069 0.000 0.834 352 D CB -0.533 40.327 40.800 0.101 0.000 0.955 352 D HN 0.202 nan 8.370 nan 0.000 0.465 353 F N 1.283 121.226 119.950 -0.010 0.000 2.075 353 F HA -0.130 4.397 4.527 -0.000 0.000 0.297 353 F C 2.148 177.909 175.800 -0.064 0.000 1.113 353 F CA 1.227 59.231 58.000 0.006 0.000 1.218 353 F CB -0.313 38.747 39.000 0.100 0.000 0.984 353 F HN -0.127 nan 8.300 nan 0.000 0.472 354 L N 0.306 121.549 121.223 0.035 0.000 2.083 354 L HA -0.265 4.075 4.340 -0.000 0.000 0.209 354 L C 2.062 178.844 176.870 -0.148 0.000 1.083 354 L CA 1.329 56.120 54.840 -0.083 0.000 0.752 354 L CB -0.875 41.189 42.059 0.008 0.000 0.899 354 L HN 0.215 nan 8.230 nan 0.000 0.433 355 N N -0.922 117.720 118.700 -0.096 0.000 2.331 355 N HA -0.098 4.642 4.740 -0.000 0.000 0.180 355 N C 1.721 177.162 175.510 -0.114 0.000 1.019 355 N CA 1.523 54.523 53.050 -0.082 0.000 0.881 355 N CB -0.196 38.269 38.487 -0.037 0.000 0.972 355 N HN 0.318 nan 8.380 nan 0.000 0.435 356 T N 0.059 114.509 114.554 -0.174 0.000 3.021 356 T HA 0.168 4.518 4.350 -0.000 0.000 0.245 356 T C 0.914 175.364 174.700 -0.417 0.000 1.028 356 T CA -0.073 61.905 62.100 -0.204 0.000 1.139 356 T CB 0.328 69.118 68.868 -0.129 0.000 0.884 356 T HN -0.155 nan 8.240 nan 0.000 0.457 357 V N 3.374 122.873 119.914 -0.691 0.000 2.614 357 V HA 0.204 4.324 4.120 -0.000 0.000 0.291 357 V C 0.146 175.949 176.094 -0.484 0.000 1.049 357 V CA -0.677 61.110 62.300 -0.856 0.000 1.038 357 V CB 1.235 32.310 31.823 -1.246 0.000 0.980 357 V HN 0.151 nan 8.190 nan 0.000 0.481 358 V N 6.499 126.219 119.914 -0.323 0.000 2.372 358 V HA 0.313 4.433 4.120 -0.000 0.000 0.261 358 V C 0.119 176.119 176.094 -0.157 0.000 1.055 358 V CA -0.021 62.172 62.300 -0.179 0.000 0.930 358 V CB 0.336 32.105 31.823 -0.090 0.000 1.031 358 V HN 0.599 nan 8.190 nan 0.000 0.479 359 I N 8.135 128.620 120.570 -0.141 0.000 2.328 359 I HA 0.335 4.505 4.170 -0.000 0.000 0.287 359 I C -1.551 174.532 176.117 -0.056 0.000 1.012 359 I CA -1.734 59.511 61.300 -0.092 0.000 1.195 359 I CB 1.751 39.705 38.000 -0.077 0.000 1.350 359 I HN 0.478 nan 8.210 nan 0.000 0.464 360 P HA 0.046 nan 4.420 nan 0.000 0.269 360 P C -0.136 177.151 177.300 -0.022 0.000 1.211 360 P CA 0.039 63.123 63.100 -0.027 0.000 0.781 360 P CB 0.797 32.486 31.700 -0.019 0.000 0.877 361 N N -0.518 118.172 118.700 -0.016 0.000 2.453 361 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 361 N C 1.351 176.855 175.510 -0.010 0.000 1.041 361 N CA 1.088 54.130 53.050 -0.012 0.000 0.900 361 N CB -0.343 38.138 38.487 -0.009 0.000 0.961 361 N HN 0.589 nan 8.380 nan 0.000 0.443 362 T N -2.048 112.500 114.554 -0.011 0.000 3.072 362 T HA 0.063 4.413 4.350 -0.000 0.000 0.266 362 T C 0.650 175.340 174.700 -0.017 0.000 1.127 362 T CA 0.236 62.330 62.100 -0.010 0.000 1.107 362 T CB -0.060 68.803 68.868 -0.008 0.000 0.910 362 T HN -0.168 nan 8.240 nan 0.000 0.513 363 V N 1.555 121.457 119.914 -0.019 0.000 2.513 363 V HA 0.512 4.631 4.120 -0.000 0.000 0.299 363 V C -0.178 175.909 176.094 -0.012 0.000 1.035 363 V CA -0.950 61.336 62.300 -0.024 0.000 0.889 363 V CB 1.934 33.740 31.823 -0.029 0.000 0.988 363 V HN 0.278 nan 8.190 nan 0.000 0.440 364 S N 3.012 118.707 115.700 -0.008 0.000 2.462 364 S HA 0.652 5.122 4.470 -0.000 0.000 0.294 364 S C -0.384 174.231 174.600 0.025 0.000 1.144 364 S CA -0.547 57.658 58.200 0.009 0.000 1.088 364 S CB 1.674 64.883 63.200 0.015 0.000 1.009 364 S HN 0.466 nan 8.310 nan 0.000 0.484 365 V N 3.379 123.314 119.914 0.035 0.000 2.417 365 V HA 0.689 4.809 4.120 -0.000 0.000 0.291 365 V C -0.006 176.121 176.094 0.055 0.000 1.024 365 V CA -0.603 61.731 62.300 0.057 0.000 0.861 365 V CB 1.386 33.243 31.823 0.056 0.000 0.985 365 V HN 0.990 nan 8.190 nan 0.000 0.436 366 S N 2.282 118.023 115.700 0.068 0.000 2.548 366 S HA 0.853 5.323 4.470 -0.000 0.000 0.286 366 S C -0.365 174.240 174.600 0.009 0.000 1.098 366 S CA -0.640 57.583 58.200 0.039 0.000 0.930 366 S CB 2.137 65.367 63.200 0.049 0.000 1.070 366 S HN 0.870 nan 8.310 nan 0.000 0.480 367 T N -1.026 113.522 114.554 -0.009 0.000 2.950 367 T HA 0.959 5.309 4.350 -0.000 0.000 0.288 367 T C 0.323 174.998 174.700 -0.043 0.000 1.035 367 T CA -0.395 61.696 62.100 -0.014 0.000 1.028 367 T CB 1.281 70.150 68.868 0.001 0.000 1.109 367 T HN 1.587 nan 8.240 nan 0.000 0.514 368 G N -0.102 108.687 108.800 -0.018 0.000 2.430 368 G HA2 0.538 4.498 3.960 -0.000 0.000 0.300 368 G HA3 0.538 4.498 3.960 -0.000 0.000 0.300 368 G C -2.132 172.814 174.900 0.077 0.000 1.330 368 G CA -0.677 44.400 45.100 -0.038 0.000 0.813 368 G HN 1.266 nan 8.290 nan 0.000 0.487 369 Y N -1.305 118.997 120.300 0.003 0.000 2.588 369 Y HA 0.894 5.443 4.550 -0.000 0.000 0.343 369 Y C -1.031 174.881 175.900 0.020 0.000 1.065 369 Y CA -2.226 55.885 58.100 0.019 0.000 1.038 369 Y CB 1.732 40.203 38.460 0.018 0.000 1.297 369 Y HN 0.544 nan 8.280 nan 0.000 0.467 370 M N 2.428 122.285 119.600 0.429 0.000 2.393 370 M HA 0.365 4.845 4.480 -0.000 0.000 0.316 370 M C -0.855 175.636 176.300 0.318 0.000 1.087 370 M CA -0.570 54.912 55.300 0.303 0.000 0.937 370 M CB 2.163 34.849 32.600 0.144 0.000 1.668 370 M HN 0.904 nan 8.290 nan 0.000 0.438 371 T N 3.764 118.485 114.554 0.280 0.000 2.884 371 T HA 0.513 4.863 4.350 -0.000 0.000 0.298 371 T C 0.852 175.595 174.700 0.072 0.000 0.998 371 T CA -0.228 61.958 62.100 0.142 0.000 1.124 371 T CB 0.515 69.477 68.868 0.156 0.000 0.931 371 T HN 0.415 nan 8.240 nan 0.000 0.531 372 I N 0.000 120.586 120.570 0.027 0.000 2.984 372 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 372 I CA 0.000 61.310 61.300 0.017 0.000 1.566 372 I CB 0.000 38.000 38.000 0.001 0.000 1.214 372 I HN 0.000 nan 8.210 nan 0.000 0.494