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_A DATA FIRST_RESID 253 DATA SEQUENCE STNLPRNPSM ADYEARIFTF GTWIYSVNKE QLARAGFYAL GEGDKVKCFH DATA SEQUENCE CGGGLTDWKP SEDPWEQHAK WYPGCKYLLE QKGQEYINNI HLTHSLEECL DATA SEQUENCE VRT 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 253 S HA 0.000 nan 4.470 nan 0.000 0.327 253 S C 0.000 174.618 174.600 0.031 0.000 1.055 253 S CA 0.000 58.216 58.200 0.026 0.000 1.107 253 S CB 0.000 63.213 63.200 0.022 0.000 0.593 254 T N 2.691 117.265 114.554 0.032 0.000 2.859 254 T HA 0.604 4.954 4.350 -0.000 0.000 0.281 254 T C -0.823 173.907 174.700 0.050 0.000 1.005 254 T CA -0.396 61.727 62.100 0.038 0.000 1.025 254 T CB 1.294 70.180 68.868 0.030 0.000 0.977 254 T HN 0.400 nan 8.240 nan 0.000 0.458 255 N N 1.749 120.492 118.700 0.071 0.000 2.696 255 N HA 0.337 5.077 4.740 -0.000 0.000 0.308 255 N C -0.770 174.818 175.510 0.129 0.000 1.915 255 N CA -0.207 52.911 53.050 0.113 0.000 0.906 255 N CB 0.278 38.850 38.487 0.142 0.000 1.284 255 N HN 0.419 nan 8.380 nan 0.000 0.488 256 L N 1.236 122.474 121.223 0.026 0.000 2.417 256 L HA 0.435 4.775 4.340 -0.000 0.000 0.268 256 L C -1.659 175.045 176.870 -0.276 0.000 1.158 256 L CA -1.740 53.066 54.840 -0.057 0.000 0.819 256 L CB 0.224 42.267 42.059 -0.027 0.000 1.112 256 L HN 0.094 nan 8.230 nan 0.000 0.458 257 P HA 0.097 nan 4.420 nan 0.000 0.271 257 P C -0.130 177.021 177.300 -0.249 0.000 1.216 257 P CA -0.226 62.479 63.100 -0.658 0.000 0.776 257 P CB 0.794 32.323 31.700 -0.285 0.000 0.881 258 R N 1.384 121.757 120.500 -0.212 0.000 2.235 258 R HA -0.008 4.332 4.340 -0.000 0.000 0.213 258 R C 0.636 176.933 176.300 -0.005 0.000 1.059 258 R CA 0.768 56.820 56.100 -0.081 0.000 0.997 258 R CB -0.013 30.246 30.300 -0.068 0.000 0.884 258 R HN 0.434 nan 8.270 nan 0.000 0.462 259 N N -0.479 118.254 118.700 0.054 0.000 2.727 259 N HA 0.158 4.898 4.740 -0.000 0.000 0.252 259 N C -2.434 173.143 175.510 0.112 0.000 1.283 259 N CA -1.937 51.167 53.050 0.090 0.000 0.782 259 N CB 1.483 40.057 38.487 0.145 0.000 1.199 259 N HN -0.208 nan 8.380 nan 0.000 0.520 260 P HA -0.102 nan 4.420 nan 0.000 0.221 260 P C 1.215 178.500 177.300 -0.025 0.000 1.145 260 P CA 1.030 64.153 63.100 0.038 0.000 0.795 260 P CB 0.257 31.963 31.700 0.011 0.000 0.775 261 S N -2.234 113.436 115.700 -0.050 0.000 2.555 261 S HA 0.009 4.479 4.470 -0.000 0.000 0.230 261 S C 1.384 175.890 174.600 -0.156 0.000 0.978 261 S CA 0.688 58.830 58.200 -0.097 0.000 0.934 261 S CB -0.764 62.378 63.200 -0.097 0.000 0.766 261 S HN -0.033 nan 8.310 nan 0.000 0.533 262 M N 0.489 119.992 119.600 -0.161 0.000 2.502 262 M HA 0.441 4.921 4.480 -0.000 0.000 0.351 262 M C 1.626 177.686 176.300 -0.400 0.000 1.118 262 M CA 0.159 55.317 55.300 -0.236 0.000 0.952 262 M CB 0.004 32.407 32.600 -0.328 0.000 1.424 262 M HN 0.462 nan 8.290 nan 0.000 0.529 263 A N 0.170 122.722 122.820 -0.446 0.000 2.067 263 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 263 A C 0.662 177.867 177.584 -0.631 0.000 1.158 263 A CA 1.132 52.651 52.037 -0.862 0.000 0.661 263 A CB -0.232 18.583 19.000 -0.309 0.000 0.801 263 A HN 0.326 nan 8.150 nan 0.000 0.452 264 D N -1.841 118.366 120.400 -0.323 0.000 2.225 264 D HA 0.270 4.910 4.640 -0.000 0.000 0.248 264 D C 0.603 176.854 176.300 -0.082 0.000 1.096 264 D CA -0.408 53.502 54.000 -0.150 0.000 0.863 264 D CB 0.858 41.606 40.800 -0.086 0.000 1.156 264 D HN 0.268 nan 8.370 nan 0.000 0.450 265 Y N 2.909 123.146 120.300 -0.105 0.000 2.102 265 Y HA -0.327 4.223 4.550 0.000 0.000 0.280 265 Y C 1.883 177.785 175.900 0.003 0.000 1.178 265 Y CA 2.045 60.126 58.100 -0.033 0.000 1.146 265 Y CB 0.167 38.631 38.460 0.007 0.000 0.968 265 Y HN 0.378 nan 8.280 nan 0.000 0.504 266 E N 0.219 120.410 120.200 -0.015 0.000 2.065 266 E HA -0.261 4.089 4.350 -0.000 0.000 0.201 266 E C 2.409 178.960 176.600 -0.081 0.000 1.016 266 E CA 1.742 58.097 56.400 -0.074 0.000 0.818 266 E CB -0.864 28.831 29.700 -0.009 0.000 0.749 266 E HN 0.563 nan 8.360 nan 0.000 0.453 267 A N 0.663 123.437 122.820 -0.077 0.000 1.940 267 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 267 A C 2.058 179.642 177.584 -0.000 0.000 1.176 267 A CA 1.803 53.807 52.037 -0.056 0.000 0.631 267 A CB -0.393 18.538 19.000 -0.116 0.000 0.814 267 A HN 0.136 nan 8.150 nan 0.000 0.446 268 R N -0.576 119.893 120.500 -0.052 0.000 2.062 268 R HA -0.040 4.299 4.340 -0.000 0.000 0.229 268 R C 1.980 178.331 176.300 0.086 0.000 1.128 268 R CA 1.560 57.680 56.100 0.033 0.000 0.960 268 R CB -0.634 29.712 30.300 0.077 0.000 0.855 268 R HN 0.624 nan 8.270 nan 0.000 0.432 269 I N 0.148 120.663 120.570 -0.091 0.000 2.361 269 I HA -0.224 3.946 4.170 -0.000 0.000 0.251 269 I C 2.289 178.480 176.117 0.123 0.000 1.133 269 I CA 1.119 62.417 61.300 -0.002 0.000 1.413 269 I CB -0.623 37.204 38.000 -0.289 0.000 1.073 269 I HN -0.009 nan 8.210 nan 0.000 0.424 270 F N 2.704 122.623 119.950 -0.052 0.000 2.120 270 F HA -0.321 4.206 4.527 -0.000 0.000 0.300 270 F C 2.680 178.461 175.800 -0.032 0.000 1.095 270 F CA 2.188 60.166 58.000 -0.037 0.000 1.249 270 F CB -0.936 38.024 39.000 -0.066 0.000 0.995 270 F HN 0.239 nan 8.300 nan 0.000 0.480 271 T N -2.420 111.932 114.554 -0.336 0.000 3.025 271 T HA -0.203 4.147 4.350 -0.000 0.000 0.270 271 T C 1.455 175.844 174.700 -0.519 0.000 1.126 271 T CA 1.156 62.949 62.100 -0.513 0.000 1.105 271 T CB -1.262 67.385 68.868 -0.368 0.000 0.884 271 T HN 0.323 nan 8.240 nan 0.000 0.522 272 F N 1.187 121.023 119.950 -0.191 0.000 2.660 272 F HA 0.455 4.982 4.527 0.000 0.000 0.302 272 F C 2.341 178.129 175.800 -0.020 0.000 1.103 272 F CA -0.575 57.373 58.000 -0.088 0.000 1.340 272 F CB -0.286 38.578 39.000 -0.225 0.000 1.048 272 F HN 0.243 nan 8.300 nan 0.000 0.551 273 G N 0.130 108.916 108.800 -0.023 0.000 2.556 273 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 273 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 273 G C 1.087 176.018 174.900 0.053 0.000 1.156 273 G CA 1.518 46.604 45.100 -0.024 0.000 0.766 273 G HN 0.297 nan 8.290 nan 0.000 0.583 274 T N 0.015 114.607 114.554 0.064 0.000 3.255 274 T HA 0.210 4.560 4.350 -0.000 0.000 0.243 274 T C -0.463 174.329 174.700 0.153 0.000 1.057 274 T CA -0.658 61.483 62.100 0.069 0.000 1.121 274 T CB 0.045 68.915 68.868 0.003 0.000 1.104 274 T HN 0.350 nan 8.240 nan 0.000 0.571 275 W N 3.132 124.458 121.300 0.043 0.000 2.335 275 W HA 0.350 5.010 4.660 0.000 0.000 0.306 275 W C 0.088 176.596 176.519 -0.018 0.000 1.216 275 W CA -0.896 56.513 57.345 0.106 0.000 1.237 275 W CB 0.477 30.076 29.460 0.232 0.000 1.243 275 W HN 0.487 nan 8.180 nan 0.000 0.493 276 I N 3.359 123.541 120.570 -0.647 0.000 4.081 276 I HA 0.273 4.443 4.170 -0.000 0.000 0.333 276 I C -1.041 174.580 176.117 -0.826 0.000 1.413 276 I CA -0.173 60.733 61.300 -0.656 0.000 1.110 276 I CB -0.510 37.113 38.000 -0.628 0.000 1.082 276 I HN 0.126 nan 8.210 nan 0.000 0.402 277 Y N 0.729 120.592 120.300 -0.729 0.000 2.488 277 Y HA 0.493 5.043 4.550 -0.000 0.000 0.325 277 Y C 1.868 177.727 175.900 -0.068 0.000 1.204 277 Y CA -0.353 57.498 58.100 -0.416 0.000 1.229 277 Y CB 1.272 39.412 38.460 -0.533 0.000 1.274 277 Y HN 0.069 nan 8.280 nan 0.000 0.493 278 S N -1.093 114.707 115.700 0.168 0.000 2.561 278 S HA 0.030 4.500 4.470 -0.000 0.000 0.225 278 S C 0.285 174.979 174.600 0.157 0.000 0.977 278 S CA -0.087 58.196 58.200 0.138 0.000 0.926 278 S CB -0.594 62.668 63.200 0.102 0.000 0.769 278 S HN 0.303 nan 8.310 nan 0.000 0.533 279 V N 3.943 123.984 119.914 0.211 0.000 2.455 279 V HA 0.162 4.282 4.120 -0.000 0.000 0.273 279 V C 0.726 176.819 176.094 -0.003 0.000 1.045 279 V CA -0.832 61.499 62.300 0.052 0.000 0.976 279 V CB 0.474 32.188 31.823 -0.182 0.000 0.993 279 V HN 0.539 nan 8.190 nan 0.000 0.475 280 N N 4.905 123.549 118.700 -0.094 0.000 2.412 280 N HA -0.013 4.727 4.740 -0.000 0.000 0.258 280 N C 1.273 176.534 175.510 -0.415 0.000 1.236 280 N CA 0.020 52.976 53.050 -0.155 0.000 0.882 280 N CB 0.788 39.217 38.487 -0.097 0.000 1.066 280 N HN 0.815 nan 8.380 nan 0.000 0.465 281 K N 2.851 122.936 120.400 -0.526 0.000 2.116 281 K HA -0.075 4.245 4.320 -0.000 0.000 0.203 281 K C 1.046 177.180 176.600 -0.777 0.000 1.052 281 K CA 0.956 56.609 56.287 -1.057 0.000 0.952 281 K CB 0.005 31.903 32.500 -1.003 0.000 0.729 281 K HN 0.422 nan 8.250 nan 0.000 0.446 282 E N 1.578 121.567 120.200 -0.352 0.000 2.110 282 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 282 E C 2.177 178.739 176.600 -0.064 0.000 0.988 282 E CA 1.338 57.673 56.400 -0.107 0.000 0.804 282 E CB -0.016 29.690 29.700 0.010 0.000 0.745 282 E HN 0.361 nan 8.360 nan 0.000 0.458 283 Q N -0.059 119.659 119.800 -0.137 0.000 2.020 283 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 283 Q C 2.273 178.173 176.000 -0.166 0.000 0.982 283 Q CA 1.160 56.902 55.803 -0.100 0.000 0.838 283 Q CB -0.177 28.508 28.738 -0.087 0.000 0.899 283 Q HN 0.283 nan 8.270 nan 0.000 0.423 284 L N 0.116 121.144 121.223 -0.325 0.000 1.990 284 L HA -0.261 4.079 4.340 -0.000 0.000 0.213 284 L C 2.532 179.399 176.870 -0.004 0.000 1.072 284 L CA 1.346 56.035 54.840 -0.251 0.000 0.755 284 L CB -0.659 41.018 42.059 -0.637 0.000 0.889 284 L HN 0.240 nan 8.230 nan 0.000 0.432 285 A N -0.430 122.324 122.820 -0.110 0.000 1.940 285 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 285 A C 2.395 180.148 177.584 0.282 0.000 1.176 285 A CA 1.621 53.727 52.037 0.116 0.000 0.631 285 A CB -0.525 18.456 19.000 -0.032 0.000 0.814 285 A HN 0.331 nan 8.150 nan 0.000 0.446 286 R N -0.830 119.829 120.500 0.265 0.000 2.092 286 R HA -0.020 4.320 4.340 -0.000 0.000 0.231 286 R C 2.111 178.539 176.300 0.212 0.000 1.119 286 R CA 1.009 57.271 56.100 0.271 0.000 0.970 286 R CB -0.334 30.081 30.300 0.192 0.000 0.864 286 R HN 0.483 nan 8.270 nan 0.000 0.440 287 A N -0.134 122.561 122.820 -0.208 0.000 2.239 287 A HA 0.149 4.469 4.320 -0.000 0.000 0.209 287 A C 1.291 178.704 177.584 -0.285 0.000 1.171 287 A CA 0.969 52.461 52.037 -0.908 0.000 0.768 287 A CB -0.189 18.213 19.000 -0.998 0.000 0.790 287 A HN 0.498 nan 8.150 nan 0.000 0.478 288 G N -2.372 106.438 108.800 0.016 0.000 2.176 288 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.232 288 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.232 288 G C -0.069 174.756 174.900 -0.124 0.000 0.986 288 G CA 0.019 45.066 45.100 -0.088 0.000 0.643 288 G HN 0.322 nan 8.290 nan 0.000 0.522 289 F N 0.924 120.923 119.950 0.082 0.000 2.385 289 F HA 0.698 5.225 4.527 -0.000 0.000 0.336 289 F C 0.632 176.507 175.800 0.125 0.000 1.100 289 F CA -0.950 57.044 58.000 -0.011 0.000 1.116 289 F CB 0.803 39.780 39.000 -0.038 0.000 1.166 289 F HN 0.275 nan 8.300 nan 0.000 0.511 290 Y N 0.214 120.647 120.300 0.221 0.000 2.499 290 Y HA 0.858 5.408 4.550 -0.000 0.000 0.347 290 Y C -0.571 175.147 175.900 -0.303 0.000 0.987 290 Y CA -2.331 55.728 58.100 -0.068 0.000 1.044 290 Y CB 0.460 38.877 38.460 -0.072 0.000 1.245 290 Y HN 0.744 nan 8.280 nan 0.000 0.461 291 A N 3.110 125.515 122.820 -0.692 0.000 2.371 291 A HA 0.447 4.767 4.320 -0.000 0.000 0.257 291 A C 0.410 177.946 177.584 -0.080 0.000 1.089 291 A CA -0.652 51.103 52.037 -0.470 0.000 0.794 291 A CB 0.218 18.797 19.000 -0.703 0.000 1.029 291 A HN 1.031 nan 8.150 nan 0.000 0.488 292 L N 1.313 122.541 121.223 0.009 0.000 2.513 292 L HA 0.227 4.567 4.340 -0.000 0.000 0.222 292 L C 1.687 178.574 176.870 0.029 0.000 1.096 292 L CA 0.971 55.846 54.840 0.059 0.000 0.857 292 L CB -0.185 41.907 42.059 0.055 0.000 1.026 292 L HN 1.173 nan 8.230 nan 0.000 0.469 293 G N 0.524 109.341 108.800 0.029 0.000 2.159 293 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.227 293 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.227 293 G C 0.107 175.030 174.900 0.039 0.000 0.986 293 G CA -0.128 44.987 45.100 0.025 0.000 0.651 293 G HN 0.317 nan 8.290 nan 0.000 0.523 294 E N 0.656 120.885 120.200 0.048 0.000 2.235 294 E HA 0.509 4.859 4.350 -0.000 0.000 0.252 294 E C 1.121 177.741 176.600 0.033 0.000 0.886 294 E CA 0.570 56.990 56.400 0.034 0.000 0.767 294 E CB 0.689 30.400 29.700 0.020 0.000 1.205 294 E HN 1.407 nan 8.360 nan 0.000 0.421 295 G N 5.272 114.096 108.800 0.041 0.000 2.614 295 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.303 295 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.303 295 G C 0.252 175.068 174.900 -0.139 0.000 1.270 295 G CA 0.596 45.701 45.100 0.008 0.000 0.988 295 G HN 0.713 nan 8.290 nan 0.000 0.551 296 D N 0.758 120.911 120.400 -0.411 0.000 2.587 296 D HA 0.207 4.847 4.640 -0.000 0.000 0.233 296 D C 0.487 176.879 176.300 0.155 0.000 1.213 296 D CA -0.079 53.695 54.000 -0.376 0.000 0.827 296 D CB -0.101 40.218 40.800 -0.803 0.000 1.006 296 D HN 0.547 nan 8.370 nan 0.000 0.490 297 K N 0.659 121.118 120.400 0.099 0.000 2.383 297 K HA 0.292 4.612 4.320 -0.000 0.000 0.286 297 K C 0.127 176.795 176.600 0.114 0.000 1.051 297 K CA -0.305 56.033 56.287 0.087 0.000 0.974 297 K CB 1.430 33.944 32.500 0.023 0.000 0.968 297 K HN 0.156 nan 8.250 nan 0.000 0.475 298 V N -0.150 119.822 119.914 0.097 0.000 3.074 298 V HA 0.655 4.775 4.120 -0.000 0.000 0.314 298 V C -0.797 175.260 176.094 -0.063 0.000 1.117 298 V CA -1.037 61.255 62.300 -0.015 0.000 1.014 298 V CB 2.060 33.876 31.823 -0.010 0.000 1.057 298 V HN 0.701 nan 8.190 nan 0.000 0.438 299 K N 0.817 121.087 120.400 -0.218 0.000 2.523 299 K HA 0.570 4.890 4.320 -0.000 0.000 0.257 299 K C -1.365 174.995 176.600 -0.400 0.000 0.932 299 K CA -0.481 55.636 56.287 -0.284 0.000 0.812 299 K CB 2.098 34.340 32.500 -0.429 0.000 1.326 299 K HN 1.145 nan 8.250 nan 0.000 0.433 300 C N 5.552 124.670 119.300 -0.304 0.000 2.585 300 C HA 0.256 4.716 4.460 -0.000 0.000 0.406 300 C C 1.876 176.737 174.990 -0.214 0.000 1.312 300 C CA -0.544 58.197 59.018 -0.462 0.000 1.924 300 C CB -1.276 26.071 27.740 -0.655 0.000 2.578 300 C HN 0.903 nan 8.230 nan 0.000 0.580 301 F N 3.473 123.391 119.950 -0.054 0.000 2.216 301 F HA -0.045 4.482 4.527 -0.000 0.000 0.300 301 F C 2.174 177.988 175.800 0.023 0.000 1.085 301 F CA 1.917 59.999 58.000 0.137 0.000 1.326 301 F CB -0.844 38.219 39.000 0.105 0.000 1.027 301 F HN 0.802 nan 8.300 nan 0.000 0.497 302 H N 0.669 118.977 119.070 -1.271 0.000 2.370 302 H HA -0.025 4.531 4.556 -0.000 0.000 0.304 302 H C 2.214 177.316 175.328 -0.376 0.000 1.055 302 H CA 1.951 57.399 56.048 -1.000 0.000 1.373 302 H CB -0.166 28.882 29.762 -1.190 0.000 1.423 302 H HN 0.497 nan 8.280 nan 0.000 0.533 303 C N -1.318 117.912 119.300 -0.118 0.000 2.735 303 C HA 0.516 4.976 4.460 -0.000 0.000 0.271 303 C C 1.851 176.763 174.990 -0.129 0.000 1.281 303 C CA 0.610 59.611 59.018 -0.029 0.000 1.719 303 C CB 0.208 27.990 27.740 0.070 0.000 2.024 303 C HN 0.722 nan 8.230 nan 0.000 0.566 304 G N 0.497 109.180 108.800 -0.196 0.000 2.175 304 G HA2 0.017 3.977 3.960 -0.000 0.000 0.244 304 G HA3 0.017 3.977 3.960 -0.000 0.000 0.244 304 G C 0.478 175.174 174.900 -0.340 0.000 0.982 304 G CA 0.186 45.170 45.100 -0.192 0.000 0.641 304 G HN 1.296 nan 8.290 nan 0.000 0.527 305 G N 0.546 108.980 108.800 -0.609 0.000 2.313 305 G HA2 0.607 4.567 3.960 -0.000 0.000 0.250 305 G HA3 0.607 4.567 3.960 -0.000 0.000 0.250 305 G C 0.546 175.092 174.900 -0.590 0.000 1.281 305 G CA 0.780 45.106 45.100 -1.290 0.000 0.917 305 G HN 1.254 nan 8.290 nan 0.000 0.501 306 G N 0.390 108.985 108.800 -0.341 0.000 2.400 306 G HA2 0.595 4.555 3.960 -0.000 0.000 0.333 306 G HA3 0.595 4.555 3.960 -0.000 0.000 0.333 306 G C -1.309 173.533 174.900 -0.097 0.000 1.143 306 G CA -0.541 44.483 45.100 -0.127 0.000 0.914 306 G HN 0.516 nan 8.290 nan 0.000 0.480 307 L N 0.924 122.064 121.223 -0.140 0.000 2.455 307 L HA 0.738 5.078 4.340 -0.000 0.000 0.264 307 L C 0.278 177.002 176.870 -0.243 0.000 0.968 307 L CA -0.585 54.048 54.840 -0.345 0.000 0.827 307 L CB 1.888 43.654 42.059 -0.488 0.000 1.317 307 L HN 0.820 nan 8.230 nan 0.000 0.407 308 T N -1.555 112.752 114.554 -0.412 0.000 2.778 308 T HA 0.468 4.818 4.350 -0.000 0.000 0.293 308 T C -0.638 173.852 174.700 -0.349 0.000 1.144 308 T CA -0.763 61.192 62.100 -0.242 0.000 1.010 308 T CB 1.667 70.442 68.868 -0.156 0.000 1.325 308 T HN 0.463 nan 8.240 nan 0.000 0.515 309 D N -0.156 120.147 120.400 -0.162 0.000 2.697 309 D HA -0.137 4.503 4.640 -0.000 0.000 0.238 309 D C -1.219 175.013 176.300 -0.114 0.000 1.152 309 D CA 0.302 54.231 54.000 -0.119 0.000 0.666 309 D CB -1.164 39.562 40.800 -0.123 0.000 1.037 309 D HN 0.520 nan 8.370 nan 0.000 0.423 310 W N 1.992 123.232 121.300 -0.099 0.000 2.381 310 W HA 0.217 4.877 4.660 -0.000 0.000 0.321 310 W C 1.303 177.821 176.519 -0.000 0.000 1.407 310 W CA -0.363 56.959 57.345 -0.038 0.000 1.274 310 W CB 0.505 29.957 29.460 -0.014 0.000 1.310 310 W HN -0.173 nan 8.180 nan 0.000 0.551 311 K N 4.563 125.090 120.400 0.212 0.000 2.168 311 K HA 0.141 4.461 4.320 -0.000 0.000 0.258 311 K C -1.452 175.272 176.600 0.206 0.000 1.010 311 K CA -1.892 54.494 56.287 0.166 0.000 0.929 311 K CB 0.028 32.597 32.500 0.114 0.000 0.998 311 K HN 0.117 nan 8.250 nan 0.000 0.479 312 P HA -0.092 nan 4.420 nan 0.000 0.223 312 P C 0.719 178.103 177.300 0.141 0.000 1.151 312 P CA 1.063 64.249 63.100 0.143 0.000 0.787 312 P CB 0.264 32.026 31.700 0.103 0.000 0.788 313 S N -2.489 113.294 115.700 0.139 0.000 2.540 313 S HA 0.130 4.600 4.470 -0.000 0.000 0.218 313 S C 0.581 175.282 174.600 0.168 0.000 0.977 313 S CA -0.372 57.906 58.200 0.130 0.000 0.918 313 S CB -0.596 62.665 63.200 0.101 0.000 0.806 313 S HN 0.101 nan 8.310 nan 0.000 0.496 314 E N 2.128 122.466 120.200 0.229 0.000 2.344 314 E HA 0.236 4.586 4.350 -0.000 0.000 0.270 314 E C -1.004 175.808 176.600 0.354 0.000 1.021 314 E CA -0.186 56.392 56.400 0.297 0.000 0.887 314 E CB 0.576 30.483 29.700 0.344 0.000 0.997 314 E HN 0.371 nan 8.360 nan 0.000 0.429 315 D N 3.774 124.377 120.400 0.339 0.000 2.232 315 D HA 0.128 4.768 4.640 -0.000 0.000 0.242 315 D C -1.906 174.665 176.300 0.452 0.000 1.093 315 D CA -2.141 52.060 54.000 0.335 0.000 0.845 315 D CB 1.382 42.369 40.800 0.312 0.000 1.124 315 D HN 0.032 nan 8.370 nan 0.000 0.467 316 P HA -0.151 nan 4.420 nan 0.000 0.215 316 P C 0.845 178.477 177.300 0.553 0.000 1.163 316 P CA 1.405 64.721 63.100 0.360 0.000 0.894 316 P CB 0.000 31.716 31.700 0.027 0.000 0.791 317 W N 0.095 121.685 121.300 0.484 0.000 2.358 317 W HA -0.103 4.557 4.660 0.000 0.000 0.303 317 W C 2.512 179.367 176.519 0.560 0.000 1.208 317 W CA 0.697 58.328 57.345 0.478 0.000 1.274 317 W CB -0.490 29.121 29.460 0.252 0.000 1.138 317 W HN 0.043 nan 8.180 nan 0.000 0.515 318 E N -0.191 120.450 120.200 0.734 0.000 2.051 318 E HA -0.255 4.095 4.350 -0.000 0.000 0.192 318 E C 2.226 179.088 176.600 0.436 0.000 0.991 318 E CA 1.104 57.808 56.400 0.507 0.000 0.799 318 E CB -0.248 29.669 29.700 0.362 0.000 0.748 318 E HN 0.249 nan 8.360 nan 0.000 0.449 319 Q N -0.173 119.909 119.800 0.471 0.000 2.084 319 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 319 Q C 2.007 178.358 176.000 0.585 0.000 0.978 319 Q CA 1.402 57.462 55.803 0.427 0.000 0.844 319 Q CB -0.623 28.275 28.738 0.267 0.000 0.898 319 Q HN 0.549 nan 8.270 nan 0.000 0.426 320 H N 0.174 119.626 119.070 0.636 0.000 2.319 320 H HA -0.153 4.403 4.556 0.000 0.000 0.297 320 H C 1.886 177.548 175.328 0.557 0.000 1.097 320 H CA 1.478 57.957 56.048 0.720 0.000 1.285 320 H CB 0.260 30.450 29.762 0.713 0.000 1.368 320 H HN 0.314 nan 8.280 nan 0.000 0.495 321 A N 0.707 123.919 122.820 0.655 0.000 1.898 321 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 321 A C 2.244 180.014 177.584 0.310 0.000 1.181 321 A CA 1.492 53.804 52.037 0.457 0.000 0.620 321 A CB -0.454 18.796 19.000 0.417 0.000 0.819 321 A HN 0.450 nan 8.150 nan 0.000 0.442 322 K N -1.483 118.975 120.400 0.097 0.000 2.026 322 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 322 K C 1.811 178.207 176.600 -0.341 0.000 1.048 322 K CA 1.860 57.922 56.287 -0.376 0.000 0.929 322 K CB -0.274 31.905 32.500 -0.535 0.000 0.713 322 K HN 0.642 nan 8.250 nan 0.000 0.439 323 W N -0.739 120.441 121.300 -0.200 0.000 2.525 323 W HA 0.037 4.697 4.660 0.000 0.000 0.288 323 W C 0.341 176.462 176.519 -0.665 0.000 1.200 323 W CA 0.173 57.173 57.345 -0.574 0.000 1.349 323 W CB 0.290 29.175 29.460 -0.958 0.000 1.102 323 W HN 0.001 nan 8.180 nan 0.000 0.558 324 Y N 0.247 120.819 120.300 0.454 0.000 2.495 324 Y HA 0.276 4.826 4.550 -0.000 0.000 0.362 324 Y C -1.698 174.395 175.900 0.322 0.000 0.956 324 Y CA -2.064 56.253 58.100 0.362 0.000 1.127 324 Y CB 0.003 38.679 38.460 0.359 0.000 1.173 324 Y HN -0.187 nan 8.280 nan 0.000 0.639 325 P HA -0.098 nan 4.420 nan 0.000 0.225 325 P C 1.430 178.807 177.300 0.129 0.000 1.148 325 P CA 1.283 64.502 63.100 0.198 0.000 0.779 325 P CB 0.341 32.030 31.700 -0.019 0.000 0.780 326 G N -0.631 108.256 108.800 0.145 0.000 2.777 326 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.211 326 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.211 326 G C 0.458 175.422 174.900 0.107 0.000 1.149 326 G CA -0.174 44.986 45.100 0.100 0.000 0.785 326 G HN 0.375 nan 8.290 nan 0.000 0.536 327 C N 1.136 120.530 119.300 0.157 0.000 2.563 327 C HA 0.188 4.648 4.460 -0.000 0.000 0.411 327 C C 2.236 177.228 174.990 0.003 0.000 1.386 327 C CA 0.154 59.245 59.018 0.122 0.000 1.703 327 C CB 0.444 28.311 27.740 0.212 0.000 2.596 327 C HN 0.607 nan 8.230 nan 0.000 0.605 328 K N 3.593 123.936 120.400 -0.095 0.000 2.116 328 K HA -0.122 4.198 4.320 -0.000 0.000 0.203 328 K C 1.704 178.156 176.600 -0.246 0.000 1.052 328 K CA 1.401 57.577 56.287 -0.184 0.000 0.952 328 K CB -0.384 32.004 32.500 -0.188 0.000 0.729 328 K HN 0.903 nan 8.250 nan 0.000 0.446 329 Y N 1.644 121.619 120.300 -0.543 0.000 2.128 329 Y HA -0.274 4.276 4.550 0.000 0.000 0.284 329 Y C 1.948 177.799 175.900 -0.081 0.000 1.154 329 Y CA 1.699 59.637 58.100 -0.269 0.000 1.149 329 Y CB -0.527 37.806 38.460 -0.213 0.000 0.976 329 Y HN 0.141 nan 8.280 nan 0.000 0.505 330 L N 0.088 121.266 121.223 -0.075 0.000 1.990 330 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 330 L C 2.343 179.073 176.870 -0.234 0.000 1.072 330 L CA 2.147 56.907 54.840 -0.134 0.000 0.755 330 L CB -1.357 40.628 42.059 -0.123 0.000 0.889 330 L HN 0.426 nan 8.230 nan 0.000 0.432 331 L N -0.261 120.873 121.223 -0.148 0.000 2.012 331 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 331 L C 2.413 179.172 176.870 -0.185 0.000 1.073 331 L CA 1.966 56.728 54.840 -0.131 0.000 0.748 331 L CB -0.686 41.327 42.059 -0.076 0.000 0.891 331 L HN 0.430 nan 8.230 nan 0.000 0.431 332 E N -1.285 118.796 120.200 -0.198 0.000 2.268 332 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 332 E C 2.003 178.443 176.600 -0.266 0.000 0.995 332 E CA 0.825 57.114 56.400 -0.185 0.000 0.836 332 E CB 0.054 29.678 29.700 -0.127 0.000 0.763 332 E HN 0.604 nan 8.360 nan 0.000 0.491 333 Q N -0.371 119.176 119.800 -0.422 0.000 2.349 333 Q HA 0.041 4.381 4.340 -0.000 0.000 0.209 333 Q C 1.597 177.224 176.000 -0.622 0.000 0.920 333 Q CA 0.688 56.170 55.803 -0.534 0.000 0.901 333 Q CB 0.518 28.820 28.738 -0.728 0.000 1.021 333 Q HN 0.029 nan 8.270 nan 0.000 0.519 334 K N -0.611 119.402 120.400 -0.645 0.000 2.436 334 K HA 0.254 4.574 4.320 -0.000 0.000 0.198 334 K C 0.674 177.083 176.600 -0.317 0.000 1.174 334 K CA 0.782 56.670 56.287 -0.665 0.000 0.951 334 K CB 1.146 33.058 32.500 -0.980 0.000 1.040 334 K HN 0.229 nan 8.250 nan 0.000 0.536 335 G N 1.723 110.394 108.800 -0.215 0.000 2.781 335 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.683 335 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.683 335 G C 0.379 175.260 174.900 -0.031 0.000 1.390 335 G CA -0.027 45.010 45.100 -0.106 0.000 0.850 335 G HN 0.132 nan 8.290 nan 0.000 0.557 336 Q N -0.239 119.549 119.800 -0.020 0.000 2.096 336 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 336 Q C 2.444 178.459 176.000 0.025 0.000 0.982 336 Q CA 1.944 57.748 55.803 0.001 0.000 0.850 336 Q CB -0.071 28.662 28.738 -0.008 0.000 0.901 336 Q HN 0.688 nan 8.270 nan 0.000 0.422 337 E N -0.000 120.216 120.200 0.027 0.000 2.072 337 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 337 E C 1.777 178.411 176.600 0.056 0.000 0.985 337 E CA 0.887 57.305 56.400 0.031 0.000 0.801 337 E CB -0.389 29.325 29.700 0.022 0.000 0.750 337 E HN 0.427 nan 8.360 nan 0.000 0.452 338 Y N 1.631 121.904 120.300 -0.046 0.000 2.114 338 Y HA -0.240 4.310 4.550 -0.000 0.000 0.282 338 Y C 2.244 178.151 175.900 0.011 0.000 1.165 338 Y CA 1.699 59.777 58.100 -0.038 0.000 1.148 338 Y CB -0.321 38.078 38.460 -0.101 0.000 0.972 338 Y HN -0.079 nan 8.280 nan 0.000 0.504 339 I N 0.224 120.881 120.570 0.145 0.000 2.142 339 I HA -0.364 3.806 4.170 -0.000 0.000 0.240 339 I C 1.998 178.167 176.117 0.086 0.000 1.078 339 I CA 1.599 62.976 61.300 0.129 0.000 1.343 339 I CB -0.580 37.495 38.000 0.125 0.000 1.046 339 I HN 0.282 nan 8.210 nan 0.000 0.405 340 N N 0.978 119.706 118.700 0.046 0.000 2.166 340 N HA -0.200 4.540 4.740 -0.000 0.000 0.186 340 N C 1.606 177.130 175.510 0.023 0.000 1.019 340 N CA 1.365 54.439 53.050 0.040 0.000 0.856 340 N CB -0.858 37.636 38.487 0.013 0.000 0.993 340 N HN 0.370 nan 8.380 nan 0.000 0.426 341 N N 1.485 120.165 118.700 -0.033 0.000 2.037 341 N HA -0.147 4.593 4.740 -0.000 0.000 0.196 341 N C 1.517 176.971 175.510 -0.093 0.000 1.034 341 N CA 1.258 54.260 53.050 -0.080 0.000 0.861 341 N CB -0.188 38.217 38.487 -0.137 0.000 1.039 341 N HN 0.064 nan 8.380 nan 0.000 0.427 342 I N 0.374 120.864 120.570 -0.134 0.000 2.163 342 I HA -0.262 3.908 4.170 -0.000 0.000 0.243 342 I C 2.157 178.280 176.117 0.009 0.000 1.085 342 I CA 1.563 62.813 61.300 -0.083 0.000 1.347 342 I CB -1.619 36.320 38.000 -0.102 0.000 1.044 342 I HN 0.425 nan 8.210 nan 0.000 0.408 343 H N 0.542 119.617 119.070 0.008 0.000 2.333 343 H HA -0.023 4.533 4.556 -0.000 0.000 0.302 343 H C 2.514 177.848 175.328 0.010 0.000 1.075 343 H CA 1.138 57.193 56.048 0.010 0.000 1.348 343 H CB -0.021 29.724 29.762 -0.028 0.000 1.393 343 H HN 0.250 nan 8.280 nan 0.000 0.509 344 L N 0.287 121.564 121.223 0.090 0.000 2.013 344 L HA -0.222 4.117 4.340 -0.000 0.000 0.212 344 L C 2.677 179.539 176.870 -0.013 0.000 1.073 344 L CA 1.647 56.503 54.840 0.027 0.000 0.753 344 L CB -0.726 41.336 42.059 0.005 0.000 0.890 344 L HN 0.253 nan 8.230 nan 0.000 0.432 345 T N -2.059 112.466 114.554 -0.049 0.000 2.652 345 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 345 T C 1.832 176.432 174.700 -0.166 0.000 1.039 345 T CA 1.377 63.401 62.100 -0.128 0.000 1.153 345 T CB -0.414 68.336 68.868 -0.196 0.000 0.863 345 T HN 0.387 nan 8.240 nan 0.000 0.428 346 H N 0.818 119.806 119.070 -0.136 0.000 2.387 346 H HA 0.024 4.580 4.556 -0.000 0.000 0.299 346 H C 2.747 178.009 175.328 -0.110 0.000 1.090 346 H CA 1.427 57.382 56.048 -0.155 0.000 1.332 346 H CB -0.239 29.367 29.762 -0.260 0.000 1.386 346 H HN 0.290 nan 8.280 nan 0.000 0.516 347 S N 0.752 116.472 115.700 0.033 0.000 2.368 347 S HA -0.101 4.369 4.470 -0.000 0.000 0.225 347 S C 2.328 176.920 174.600 -0.013 0.000 1.030 347 S CA 0.502 58.709 58.200 0.011 0.000 0.999 347 S CB -0.264 62.948 63.200 0.021 0.000 0.844 347 S HN 0.285 nan 8.310 nan 0.000 0.459 348 L N 1.419 122.626 121.223 -0.028 0.000 2.027 348 L HA -0.107 4.233 4.340 -0.000 0.000 0.206 348 L C 2.825 179.669 176.870 -0.044 0.000 1.074 348 L CA 1.606 56.424 54.840 -0.036 0.000 0.745 348 L CB -0.489 41.542 42.059 -0.046 0.000 0.898 348 L HN 0.361 nan 8.230 nan 0.000 0.433 349 E N 0.153 120.313 120.200 -0.065 0.000 2.049 349 E HA -0.311 4.039 4.350 -0.000 0.000 0.198 349 E C 1.951 178.526 176.600 -0.042 0.000 1.007 349 E CA 1.578 57.938 56.400 -0.067 0.000 0.809 349 E CB -0.141 29.494 29.700 -0.108 0.000 0.749 349 E HN 0.401 nan 8.360 nan 0.000 0.450 350 E N 0.423 120.604 120.200 -0.032 0.000 2.097 350 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 350 E C 2.237 178.825 176.600 -0.021 0.000 1.000 350 E CA 1.149 57.535 56.400 -0.022 0.000 0.804 350 E CB -0.497 29.192 29.700 -0.019 0.000 0.740 350 E HN 0.316 nan 8.360 nan 0.000 0.454 351 C N 0.100 119.388 119.300 -0.020 0.000 2.446 351 C HA -0.021 4.439 4.460 -0.000 0.000 0.277 351 C C 2.871 177.850 174.990 -0.018 0.000 1.275 351 C CA 0.461 59.468 59.018 -0.017 0.000 1.727 351 C CB -1.105 26.625 27.740 -0.016 0.000 2.010 351 C HN 0.416 nan 8.230 nan 0.000 0.486 352 L N 0.989 122.199 121.223 -0.022 0.000 2.291 352 L HA 0.003 4.343 4.340 -0.000 0.000 0.214 352 L C 1.496 178.354 176.870 -0.019 0.000 1.120 352 L CA 0.825 55.652 54.840 -0.021 0.000 0.799 352 L CB -0.244 41.800 42.059 -0.026 0.000 0.925 352 L HN 0.411 nan 8.230 nan 0.000 0.446 353 V N -1.770 118.132 119.914 -0.020 0.000 2.847 353 V HA 0.239 4.359 4.120 -0.000 0.000 0.364 353 V C 0.887 176.973 176.094 -0.013 0.000 1.374 353 V CA -0.090 62.200 62.300 -0.017 0.000 1.542 353 V CB -0.810 31.003 31.823 -0.018 0.000 1.471 353 V HN 0.592 nan 8.190 nan 0.000 0.557 354 R N -1.275 119.217 120.500 -0.012 0.000 2.570 354 R HA 0.233 4.573 4.340 -0.000 0.000 0.203 354 R C 0.487 176.782 176.300 -0.009 0.000 0.968 354 R CA -0.017 56.077 56.100 -0.010 0.000 1.514 354 R CB -0.174 30.120 30.300 -0.010 0.000 1.719 354 R HN 0.395 nan 8.270 nan 0.000 0.503 355 T N 0.000 114.549 114.554 -0.009 0.000 3.816 355 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 355 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 355 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 355 T HN 0.000 nan 8.240 nan 0.000 0.658