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 1xb1_1_A DATA FIRST_RESID 255 DATA SEQUENCE NLPRNPSMTG YEARLITFGT WMYSVNKEQL ARAGFYAIGQ EDKVQCFHCG DATA SEQUENCE GGLANWKPKE DPWEQHAKWY PGCKYLLEEK GHEYINNIHL 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 255 N HA 0.000 nan 4.740 nan 0.000 0.220 255 N C 0.000 175.609 175.510 0.165 0.000 1.280 255 N CA 0.000 53.146 53.050 0.160 0.000 0.885 255 N CB 0.000 38.613 38.487 0.210 0.000 1.341 256 L N 3.551 124.801 121.223 0.044 0.000 2.305 256 L HA 0.552 4.892 4.340 0.000 0.000 0.281 256 L C -1.591 175.123 176.870 -0.259 0.000 1.085 256 L CA -1.338 53.460 54.840 -0.070 0.000 0.813 256 L CB 0.439 42.480 42.059 -0.029 0.000 1.157 256 L HN 0.500 nan 8.230 nan 0.000 0.436 257 P HA -0.036 nan 4.420 nan 0.000 0.265 257 P C 0.295 177.459 177.300 -0.227 0.000 1.187 257 P CA -0.147 62.548 63.100 -0.675 0.000 0.766 257 P CB 0.777 32.241 31.700 -0.392 0.000 0.820 258 R N 3.002 123.408 120.500 -0.157 0.000 2.096 258 R HA -0.106 4.234 4.340 0.000 0.000 0.235 258 R C 0.647 176.955 176.300 0.014 0.000 1.127 258 R CA 1.137 57.214 56.100 -0.039 0.000 0.968 258 R CB 0.012 30.305 30.300 -0.011 0.000 0.861 258 R HN 0.414 nan 8.270 nan 0.000 0.440 259 N N 0.085 118.826 118.700 0.068 0.000 2.746 259 N HA 0.147 4.887 4.740 0.000 0.000 0.250 259 N C -2.186 173.394 175.510 0.117 0.000 1.146 259 N CA -2.163 50.942 53.050 0.090 0.000 0.828 259 N CB 1.785 40.352 38.487 0.134 0.000 1.158 259 N HN -0.003 nan 8.380 nan 0.000 0.519 260 P HA -0.153 nan 4.420 nan 0.000 0.218 260 P C 1.071 178.357 177.300 -0.022 0.000 1.148 260 P CA 1.120 64.245 63.100 0.042 0.000 0.822 260 P CB 0.156 31.860 31.700 0.008 0.000 0.784 261 S N -2.010 113.655 115.700 -0.058 0.000 2.547 261 S HA -0.005 4.465 4.470 0.000 0.000 0.235 261 S C 1.570 176.065 174.600 -0.175 0.000 0.980 261 S CA 0.650 58.785 58.200 -0.108 0.000 0.941 261 S CB -0.807 62.325 63.200 -0.113 0.000 0.763 261 S HN -0.030 nan 8.310 nan 0.000 0.532 262 M N 1.524 121.011 119.600 -0.187 0.000 2.475 262 M HA 0.255 4.735 4.480 0.000 0.000 0.283 262 M C 1.014 176.962 176.300 -0.587 0.000 1.165 262 M CA 0.172 55.299 55.300 -0.288 0.000 0.976 262 M CB -0.635 31.814 32.600 -0.252 0.000 1.428 262 M HN 0.254 nan 8.290 nan 0.000 0.495 263 T N 0.206 114.433 114.554 -0.546 0.000 2.915 263 T HA -0.003 4.347 4.350 0.000 0.000 0.269 263 T C 1.121 175.436 174.700 -0.641 0.000 1.071 263 T CA 1.002 62.594 62.100 -0.848 0.000 1.132 263 T CB -0.057 68.658 68.868 -0.256 0.000 0.878 263 T HN 0.550 nan 8.240 nan 0.000 0.479 264 G N -0.792 107.793 108.800 -0.359 0.000 2.377 264 G HA2 0.395 4.355 3.960 0.000 0.000 0.299 264 G HA3 0.395 4.355 3.960 0.000 0.000 0.299 264 G C 0.250 175.083 174.900 -0.113 0.000 1.150 264 G CA -0.609 44.384 45.100 -0.179 0.000 0.847 264 G HN 0.135 nan 8.290 nan 0.000 0.501 265 Y N 1.595 121.813 120.300 -0.135 0.000 2.053 265 Y HA -0.248 4.302 4.550 0.000 0.000 0.277 265 Y C 2.570 178.437 175.900 -0.056 0.000 1.159 265 Y CA 2.629 60.682 58.100 -0.078 0.000 1.125 265 Y CB -0.138 38.304 38.460 -0.029 0.000 0.969 265 Y HN 0.627 nan 8.280 nan 0.000 0.492 266 E N 0.037 120.149 120.200 -0.148 0.000 2.110 266 E HA -0.131 4.219 4.350 0.000 0.000 0.193 266 E C 2.348 178.839 176.600 -0.182 0.000 0.988 266 E CA 1.259 57.518 56.400 -0.234 0.000 0.804 266 E CB -0.540 29.102 29.700 -0.097 0.000 0.745 266 E HN 0.557 nan 8.360 nan 0.000 0.458 267 A N 0.808 123.540 122.820 -0.146 0.000 1.933 267 A HA -0.205 4.115 4.320 0.000 0.000 0.218 267 A C 2.007 179.497 177.584 -0.157 0.000 1.175 267 A CA 1.485 53.431 52.037 -0.152 0.000 0.628 267 A CB -0.249 18.648 19.000 -0.171 0.000 0.814 267 A HN 0.081 nan 8.150 nan 0.000 0.444 268 R N -1.087 119.333 120.500 -0.133 0.000 2.057 268 R HA 0.137 4.477 4.340 0.000 0.000 0.224 268 R C 2.218 178.552 176.300 0.057 0.000 1.136 268 R CA 0.885 56.979 56.100 -0.011 0.000 0.968 268 R CB -0.605 29.748 30.300 0.089 0.000 0.863 268 R HN 0.513 nan 8.270 nan 0.000 0.433 269 L N 1.358 122.519 121.223 -0.102 0.000 2.010 269 L HA -0.270 4.070 4.340 0.000 0.000 0.219 269 L C 2.466 179.374 176.870 0.063 0.000 1.077 269 L CA 1.627 56.405 54.840 -0.102 0.000 0.773 269 L CB -0.345 41.421 42.059 -0.488 0.000 0.892 269 L HN 0.281 nan 8.230 nan 0.000 0.436 270 I N -0.124 120.417 120.570 -0.049 0.000 2.315 270 I HA -0.370 3.800 4.170 0.000 0.000 0.251 270 I C 2.390 178.494 176.117 -0.021 0.000 1.125 270 I CA 1.929 63.210 61.300 -0.030 0.000 1.392 270 I CB -0.087 37.876 38.000 -0.062 0.000 1.065 270 I HN 0.564 nan 8.210 nan 0.000 0.424 271 T N -1.967 112.538 114.554 -0.082 0.000 2.977 271 T HA -0.166 4.184 4.350 0.000 0.000 0.271 271 T C 1.289 175.802 174.700 -0.312 0.000 1.105 271 T CA 1.024 62.995 62.100 -0.215 0.000 1.116 271 T CB -0.751 67.930 68.868 -0.312 0.000 0.878 271 T HN 0.379 nan 8.240 nan 0.000 0.509 272 F N 1.749 121.639 119.950 -0.100 0.000 2.789 272 F HA 0.405 4.932 4.527 0.000 0.000 0.300 272 F C 2.316 178.175 175.800 0.099 0.000 1.132 272 F CA -0.403 57.550 58.000 -0.079 0.000 1.404 272 F CB -0.905 37.857 39.000 -0.398 0.000 1.114 272 F HN 0.365 nan 8.300 nan 0.000 0.584 273 G N 0.933 109.834 108.800 0.169 0.000 2.738 273 G HA2 -0.419 3.541 3.960 0.000 0.000 0.391 273 G HA3 -0.419 3.541 3.960 0.000 0.000 0.391 273 G C 0.577 175.586 174.900 0.182 0.000 1.049 273 G CA 1.248 46.427 45.100 0.132 0.000 0.855 273 G HN 0.379 nan 8.290 nan 0.000 0.757 274 T N -1.916 112.740 114.554 0.170 0.000 2.992 274 T HA 0.378 4.728 4.350 0.000 0.000 0.299 274 T C -0.012 174.843 174.700 0.258 0.000 1.027 274 T CA -0.220 61.975 62.100 0.158 0.000 1.001 274 T CB 0.377 69.293 68.868 0.079 0.000 1.005 274 T HN 0.486 nan 8.240 nan 0.000 0.599 275 W N 6.141 127.484 121.300 0.071 0.000 2.437 275 W HA 0.267 4.927 4.660 0.000 0.000 0.312 275 W C -0.276 176.243 176.519 0.000 0.000 1.242 275 W CA -1.185 56.226 57.345 0.110 0.000 1.340 275 W CB 0.717 30.269 29.460 0.153 0.000 1.327 275 W HN 0.486 nan 8.180 nan 0.000 0.476 276 M N 7.813 127.113 119.600 -0.500 0.000 3.007 276 M HA 0.154 4.635 4.480 0.000 0.000 0.288 276 M C -1.646 173.924 176.300 -1.216 0.000 1.246 276 M CA -0.023 54.854 55.300 -0.706 0.000 1.040 276 M CB -0.887 31.337 32.600 -0.626 0.000 1.254 276 M HN 0.296 nan 8.290 nan 0.000 0.517 277 Y N -1.097 118.692 120.300 -0.853 0.000 2.605 277 Y HA 0.237 4.787 4.550 0.000 0.000 0.343 277 Y C 1.563 177.334 175.900 -0.215 0.000 1.036 277 Y CA -0.739 56.992 58.100 -0.615 0.000 1.065 277 Y CB 1.168 39.092 38.460 -0.892 0.000 1.288 277 Y HN 0.272 nan 8.280 nan 0.000 0.481 278 S N -0.759 115.016 115.700 0.124 0.000 2.442 278 S HA -0.053 4.417 4.470 0.000 0.000 0.236 278 S C 0.452 175.175 174.600 0.205 0.000 1.007 278 S CA 0.615 58.902 58.200 0.146 0.000 0.965 278 S CB -1.026 62.259 63.200 0.142 0.000 0.773 278 S HN 0.410 nan 8.310 nan 0.000 0.504 279 V N 0.840 120.932 119.914 0.297 0.000 2.465 279 V HA 0.480 4.601 4.120 0.000 0.000 0.279 279 V C -0.016 176.215 176.094 0.227 0.000 1.045 279 V CA -1.322 61.118 62.300 0.234 0.000 0.938 279 V CB 0.395 32.289 31.823 0.119 0.000 0.986 279 V HN 0.193 nan 8.190 nan 0.000 0.467 280 N N 4.141 122.888 118.700 0.078 0.000 2.414 280 N HA -0.005 4.735 4.740 0.000 0.000 0.268 280 N C 1.325 176.674 175.510 -0.269 0.000 1.286 280 N CA 0.581 53.622 53.050 -0.015 0.000 0.896 280 N CB 0.783 39.264 38.487 -0.010 0.000 1.093 280 N HN 0.913 nan 8.380 nan 0.000 0.480 281 K N 2.634 122.759 120.400 -0.458 0.000 2.152 281 K HA -0.204 4.116 4.320 0.000 0.000 0.206 281 K C 0.815 176.865 176.600 -0.917 0.000 1.048 281 K CA 1.485 57.083 56.287 -1.149 0.000 0.933 281 K CB -0.026 31.787 32.500 -1.146 0.000 0.721 281 K HN 0.577 nan 8.250 nan 0.000 0.447 282 E N 1.091 121.041 120.200 -0.418 0.000 2.107 282 E HA -0.140 4.211 4.350 0.000 0.000 0.191 282 E C 2.225 178.768 176.600 -0.095 0.000 0.982 282 E CA 1.106 57.402 56.400 -0.174 0.000 0.809 282 E CB 0.039 29.735 29.700 -0.007 0.000 0.756 282 E HN 0.410 nan 8.360 nan 0.000 0.459 283 Q N 0.243 119.961 119.800 -0.137 0.000 2.167 283 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 283 Q C 2.202 178.103 176.000 -0.165 0.000 0.970 283 Q CA 0.780 56.532 55.803 -0.085 0.000 0.855 283 Q CB 0.068 28.787 28.738 -0.030 0.000 0.911 283 Q HN 0.297 nan 8.270 nan 0.000 0.438 284 L N -0.221 120.813 121.223 -0.315 0.000 2.017 284 L HA -0.176 4.164 4.340 0.000 0.000 0.208 284 L C 2.458 179.280 176.870 -0.080 0.000 1.073 284 L CA 1.077 55.750 54.840 -0.278 0.000 0.745 284 L CB -0.530 41.118 42.059 -0.684 0.000 0.894 284 L HN 0.208 nan 8.230 nan 0.000 0.432 285 A N 0.011 122.703 122.820 -0.213 0.000 1.969 285 A HA -0.177 4.143 4.320 0.000 0.000 0.218 285 A C 2.328 180.030 177.584 0.197 0.000 1.169 285 A CA 1.295 53.360 52.037 0.047 0.000 0.635 285 A CB -0.444 18.506 19.000 -0.083 0.000 0.810 285 A HN 0.338 nan 8.150 nan 0.000 0.445 286 R N -0.578 120.020 120.500 0.163 0.000 2.189 286 R HA 0.046 4.387 4.340 0.000 0.000 0.218 286 R C 1.704 177.975 176.300 -0.048 0.000 1.074 286 R CA 0.854 57.026 56.100 0.120 0.000 0.991 286 R CB -0.253 30.088 30.300 0.068 0.000 0.883 286 R HN 0.451 nan 8.270 nan 0.000 0.457 287 A N 0.190 122.752 122.820 -0.430 0.000 2.337 287 A HA 0.315 4.635 4.320 0.000 0.000 0.227 287 A C 1.149 178.497 177.584 -0.392 0.000 1.259 287 A CA 0.481 51.863 52.037 -1.091 0.000 0.870 287 A CB 0.060 18.404 19.000 -1.092 0.000 0.927 287 A HN 0.384 nan 8.150 nan 0.000 0.497 288 G N -1.642 107.103 108.800 -0.092 0.000 2.132 288 G HA2 -0.228 3.732 3.960 0.000 0.000 0.234 288 G HA3 -0.228 3.732 3.960 0.000 0.000 0.234 288 G C -0.182 174.666 174.900 -0.087 0.000 0.989 288 G CA 0.160 45.222 45.100 -0.064 0.000 0.676 288 G HN 0.310 nan 8.290 nan 0.000 0.522 289 F N 0.039 120.053 119.950 0.106 0.000 2.483 289 F HA 0.801 5.328 4.527 0.000 0.000 0.329 289 F C 0.374 176.271 175.800 0.162 0.000 1.064 289 F CA -1.414 56.599 58.000 0.020 0.000 0.986 289 F CB 1.348 40.314 39.000 -0.056 0.000 1.218 289 F HN 0.292 nan 8.300 nan 0.000 0.484 290 Y N -0.397 120.026 120.300 0.205 0.000 2.479 290 Y HA 0.804 5.354 4.550 0.000 0.000 0.338 290 Y C -0.786 174.862 175.900 -0.420 0.000 1.055 290 Y CA -2.443 55.557 58.100 -0.166 0.000 1.023 290 Y CB 0.354 38.751 38.460 -0.104 0.000 1.287 290 Y HN 0.826 nan 8.280 nan 0.000 0.447 291 A N 3.803 126.105 122.820 -0.863 0.000 2.511 291 A HA 0.313 4.633 4.320 0.000 0.000 0.242 291 A C 0.665 178.162 177.584 -0.145 0.000 1.069 291 A CA -0.222 51.475 52.037 -0.567 0.000 0.763 291 A CB -0.109 18.475 19.000 -0.692 0.000 1.001 291 A HN 1.000 nan 8.150 nan 0.000 0.498 292 I N 1.362 121.883 120.570 -0.083 0.000 3.059 292 I HA 0.097 4.267 4.170 0.000 0.000 0.270 292 I C 1.596 177.724 176.117 0.018 0.000 1.238 292 I CA 1.124 62.426 61.300 0.004 0.000 1.478 292 I CB -0.168 37.821 38.000 -0.020 0.000 1.097 292 I HN 0.993 nan 8.210 nan 0.000 0.455 293 G N 1.942 110.754 108.800 0.020 0.000 2.255 293 G HA2 -0.228 3.732 3.960 0.000 0.000 0.239 293 G HA3 -0.228 3.732 3.960 0.000 0.000 0.239 293 G C -0.088 174.836 174.900 0.041 0.000 1.083 293 G CA -0.409 44.715 45.100 0.040 0.000 0.826 293 G HN 0.486 nan 8.290 nan 0.000 0.493 294 Q N -0.217 119.607 119.800 0.041 0.000 2.709 294 Q HA 0.407 4.747 4.340 0.000 0.000 0.232 294 Q C 0.517 176.521 176.000 0.005 0.000 0.856 294 Q CA -0.641 55.175 55.803 0.023 0.000 0.788 294 Q CB 1.543 30.285 28.738 0.006 0.000 1.386 294 Q HN 0.387 nan 8.270 nan 0.000 0.453 295 E N 0.955 121.174 120.200 0.031 0.000 3.132 295 E HA -0.254 4.096 4.350 0.000 0.000 0.362 295 E C 0.047 176.458 176.600 -0.315 0.000 1.473 295 E CA 1.914 58.306 56.400 -0.012 0.000 1.471 295 E CB -0.733 28.932 29.700 -0.058 0.000 1.727 295 E HN 0.892 nan 8.360 nan 0.000 0.509 296 D N 1.647 121.683 120.400 -0.607 0.000 2.462 296 D HA 0.104 4.744 4.640 0.000 0.000 0.221 296 D C -0.241 176.004 176.300 -0.092 0.000 1.173 296 D CA -0.043 53.477 54.000 -0.799 0.000 0.831 296 D CB -0.018 40.031 40.800 -1.252 0.000 1.001 296 D HN 0.116 nan 8.370 nan 0.000 0.499 297 K N 0.844 121.218 120.400 -0.042 0.000 2.416 297 K HA 0.290 4.610 4.320 0.000 0.000 0.283 297 K C 0.309 176.895 176.600 -0.022 0.000 1.037 297 K CA -0.237 56.055 56.287 0.009 0.000 0.995 297 K CB 1.761 34.247 32.500 -0.023 0.000 0.938 297 K HN 0.101 nan 8.250 nan 0.000 0.475 298 V N -0.140 119.740 119.914 -0.056 0.000 3.001 298 V HA 0.528 4.648 4.120 0.000 0.000 0.314 298 V C -0.865 175.108 176.094 -0.202 0.000 1.099 298 V CA -0.993 61.185 62.300 -0.204 0.000 0.989 298 V CB 1.893 33.519 31.823 -0.328 0.000 1.040 298 V HN 0.854 nan 8.190 nan 0.000 0.434 299 Q N 0.793 120.409 119.800 -0.307 0.000 2.389 299 Q HA 0.544 4.884 4.340 0.000 0.000 0.277 299 Q C -1.355 174.548 176.000 -0.163 0.000 1.082 299 Q CA -0.609 55.039 55.803 -0.259 0.000 0.810 299 Q CB 2.461 30.928 28.738 -0.451 0.000 1.374 299 Q HN 1.155 nan 8.270 nan 0.000 0.422 300 C N 3.897 123.183 119.300 -0.023 0.000 2.527 300 C HA 0.343 4.803 4.460 0.000 0.000 0.396 300 C C 1.640 176.617 174.990 -0.022 0.000 1.289 300 C CA -0.463 58.485 59.018 -0.116 0.000 2.047 300 C CB -0.932 26.672 27.740 -0.226 0.000 2.568 300 C HN 0.956 nan 8.230 nan 0.000 0.573 301 F N 3.333 123.336 119.950 0.088 0.000 2.325 301 F HA 0.021 4.548 4.527 0.000 0.000 0.299 301 F C 2.098 177.950 175.800 0.086 0.000 1.090 301 F CA 1.705 59.833 58.000 0.214 0.000 1.392 301 F CB -0.778 38.299 39.000 0.128 0.000 1.053 301 F HN 0.783 nan 8.300 nan 0.000 0.521 302 H N 1.115 119.411 119.070 -1.290 0.000 2.300 302 H HA -0.047 4.509 4.556 0.000 0.000 0.312 302 H C 2.427 177.548 175.328 -0.344 0.000 1.057 302 H CA 2.062 57.555 56.048 -0.925 0.000 1.380 302 H CB -0.550 28.563 29.762 -1.082 0.000 1.424 302 H HN 0.446 nan 8.280 nan 0.000 0.534 303 C N -0.147 119.151 119.300 -0.002 0.000 2.495 303 C HA 0.384 4.844 4.460 0.000 0.000 0.275 303 C C 1.999 176.945 174.990 -0.073 0.000 1.392 303 C CA 0.776 59.803 59.018 0.015 0.000 1.766 303 C CB -0.357 27.386 27.740 0.005 0.000 1.933 303 C HN 0.808 nan 8.230 nan 0.000 0.519 304 G N 0.256 108.991 108.800 -0.109 0.000 2.199 304 G HA2 -0.012 3.948 3.960 0.000 0.000 0.254 304 G HA3 -0.012 3.948 3.960 0.000 0.000 0.254 304 G C 0.551 175.329 174.900 -0.203 0.000 0.982 304 G CA 0.341 45.380 45.100 -0.102 0.000 0.632 304 G HN 1.345 nan 8.290 nan 0.000 0.529 305 G N 0.373 108.913 108.800 -0.434 0.000 2.353 305 G HA2 0.586 4.546 3.960 0.000 0.000 0.239 305 G HA3 0.586 4.546 3.960 0.000 0.000 0.239 305 G C 0.494 175.212 174.900 -0.304 0.000 1.295 305 G CA 0.742 45.303 45.100 -0.899 0.000 0.884 305 G HN 1.372 nan 8.290 nan 0.000 0.537 306 G N 0.405 109.177 108.800 -0.048 0.000 2.513 306 G HA2 0.557 4.517 3.960 0.000 0.000 0.317 306 G HA3 0.557 4.517 3.960 0.000 0.000 0.317 306 G C -1.263 173.682 174.900 0.076 0.000 1.277 306 G CA -0.535 44.585 45.100 0.033 0.000 0.955 306 G HN 0.494 nan 8.290 nan 0.000 0.484 307 L N 1.017 122.242 121.223 0.003 0.000 2.381 307 L HA 0.893 5.234 4.340 0.000 0.000 0.268 307 L C 0.352 177.225 176.870 0.004 0.000 0.997 307 L CA -1.107 53.650 54.840 -0.138 0.000 0.818 307 L CB 1.474 43.379 42.059 -0.257 0.000 1.310 307 L HN 0.794 nan 8.230 nan 0.000 0.416 308 A N 1.992 124.691 122.820 -0.202 0.000 2.483 308 A HA 0.685 5.005 4.320 0.000 0.000 0.286 308 A C -0.410 177.058 177.584 -0.193 0.000 1.207 308 A CA -0.645 51.354 52.037 -0.064 0.000 0.764 308 A CB 0.720 19.668 19.000 -0.085 0.000 1.341 308 A HN 0.850 nan 8.150 nan 0.000 0.428 309 N N -0.774 117.900 118.700 -0.044 0.000 2.671 309 N HA -0.171 4.569 4.740 0.000 0.000 0.261 309 N C -1.536 173.937 175.510 -0.063 0.000 1.053 309 N CA 0.662 53.680 53.050 -0.054 0.000 0.732 309 N CB -0.906 37.516 38.487 -0.108 0.000 0.887 309 N HN 0.565 nan 8.380 nan 0.000 0.546 310 W N 1.851 123.109 121.300 -0.071 0.000 2.311 310 W HA 0.276 4.936 4.660 0.000 0.000 0.310 310 W C 1.035 177.572 176.519 0.030 0.000 1.274 310 W CA -0.325 57.015 57.345 -0.009 0.000 1.215 310 W CB 0.489 29.962 29.460 0.021 0.000 1.227 310 W HN -0.006 nan 8.180 nan 0.000 0.523 311 K N 4.700 125.217 120.400 0.196 0.000 2.202 311 K HA 0.121 4.441 4.320 0.000 0.000 0.264 311 K C -1.502 175.216 176.600 0.198 0.000 1.010 311 K CA -1.279 55.099 56.287 0.152 0.000 0.940 311 K CB 0.351 32.907 32.500 0.094 0.000 0.983 311 K HN 0.079 nan 8.250 nan 0.000 0.475 312 P HA -0.244 nan 4.420 nan 0.000 0.216 312 P C 0.087 177.477 177.300 0.151 0.000 1.167 312 P CA 1.739 64.923 63.100 0.140 0.000 0.933 312 P CB 0.210 31.969 31.700 0.098 0.000 0.793 313 K N -0.620 119.860 120.400 0.133 0.000 2.500 313 K HA 0.094 4.414 4.320 0.000 0.000 0.206 313 K C 0.060 176.758 176.600 0.163 0.000 1.034 313 K CA -0.058 56.309 56.287 0.133 0.000 1.179 313 K CB 0.021 32.582 32.500 0.101 0.000 0.884 313 K HN 0.366 nan 8.250 nan 0.000 0.493 314 E N 1.746 122.072 120.200 0.211 0.000 2.384 314 E HA -0.050 4.301 4.350 0.000 0.000 0.266 314 E C -0.494 176.293 176.600 0.312 0.000 1.012 314 E CA 0.030 56.583 56.400 0.254 0.000 0.901 314 E CB 0.596 30.474 29.700 0.296 0.000 0.967 314 E HN 0.044 nan 8.360 nan 0.000 0.435 315 D N 3.826 124.407 120.400 0.303 0.000 2.280 315 D HA 0.123 4.763 4.640 0.000 0.000 0.243 315 D C -1.941 174.627 176.300 0.448 0.000 1.129 315 D CA -2.549 51.649 54.000 0.330 0.000 0.848 315 D CB 1.516 42.501 40.800 0.307 0.000 1.107 315 D HN 0.032 nan 8.370 nan 0.000 0.471 316 P HA -0.121 nan 4.420 nan 0.000 0.216 316 P C 1.102 178.734 177.300 0.552 0.000 1.157 316 P CA 1.430 64.836 63.100 0.509 0.000 0.880 316 P CB 0.045 31.843 31.700 0.164 0.000 0.791 317 W N -0.036 121.540 121.300 0.460 0.000 2.358 317 W HA -0.138 4.522 4.660 0.000 0.000 0.303 317 W C 2.639 179.466 176.519 0.512 0.000 1.208 317 W CA 0.637 58.233 57.345 0.417 0.000 1.274 317 W CB -0.535 29.043 29.460 0.196 0.000 1.138 317 W HN -0.011 nan 8.180 nan 0.000 0.515 318 E N 0.365 120.969 120.200 0.673 0.000 2.031 318 E HA -0.240 4.110 4.350 0.000 0.000 0.193 318 E C 2.000 178.802 176.600 0.337 0.000 0.994 318 E CA 1.424 58.073 56.400 0.415 0.000 0.800 318 E CB -0.279 29.579 29.700 0.263 0.000 0.752 318 E HN 0.264 nan 8.360 nan 0.000 0.447 319 Q N -0.392 119.646 119.800 0.397 0.000 2.124 319 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 319 Q C 2.140 178.497 176.000 0.594 0.000 0.977 319 Q CA 1.295 57.326 55.803 0.380 0.000 0.850 319 Q CB -0.601 28.255 28.738 0.198 0.000 0.901 319 Q HN 0.617 nan 8.270 nan 0.000 0.429 320 H N -0.062 119.385 119.070 0.627 0.000 2.321 320 H HA -0.067 4.489 4.556 0.000 0.000 0.300 320 H C 1.916 177.564 175.328 0.534 0.000 1.087 320 H CA 1.117 57.586 56.048 0.701 0.000 1.319 320 H CB 0.342 30.462 29.762 0.595 0.000 1.379 320 H HN 0.289 nan 8.280 nan 0.000 0.501 321 A N 1.119 124.287 122.820 0.580 0.000 1.898 321 A HA -0.168 4.152 4.320 0.000 0.000 0.216 321 A C 2.261 179.988 177.584 0.239 0.000 1.181 321 A CA 1.529 53.793 52.037 0.377 0.000 0.620 321 A CB -0.470 18.720 19.000 0.316 0.000 0.819 321 A HN 0.389 nan 8.150 nan 0.000 0.442 322 K N -1.224 119.194 120.400 0.031 0.000 2.026 322 K HA -0.195 4.126 4.320 0.000 0.000 0.208 322 K C 1.727 178.144 176.600 -0.305 0.000 1.048 322 K CA 1.828 57.944 56.287 -0.284 0.000 0.929 322 K CB -0.279 31.870 32.500 -0.584 0.000 0.713 322 K HN 0.691 nan 8.250 nan 0.000 0.439 323 W N -0.780 120.485 121.300 -0.059 0.000 2.863 323 W HA 0.053 4.713 4.660 0.000 0.000 0.258 323 W C 0.078 176.228 176.519 -0.615 0.000 1.298 323 W CA -0.222 56.875 57.345 -0.413 0.000 1.451 323 W CB 0.333 29.369 29.460 -0.706 0.000 1.107 323 W HN 0.014 nan 8.180 nan 0.000 0.641 324 Y N 0.152 120.704 120.300 0.421 0.000 2.512 324 Y HA 0.222 4.773 4.550 0.000 0.000 0.326 324 Y C -1.794 174.255 175.900 0.248 0.000 1.008 324 Y CA -1.872 56.428 58.100 0.333 0.000 1.139 324 Y CB 0.431 39.135 38.460 0.408 0.000 1.137 324 Y HN -0.212 nan 8.280 nan 0.000 0.630 325 P HA -0.053 nan 4.420 nan 0.000 0.239 325 P C 1.343 178.722 177.300 0.131 0.000 1.184 325 P CA 1.041 64.250 63.100 0.182 0.000 0.760 325 P CB 0.354 32.103 31.700 0.083 0.000 0.884 326 G N -0.098 108.803 108.800 0.167 0.000 2.511 326 G HA2 -0.141 3.819 3.960 0.000 0.000 0.217 326 G HA3 -0.141 3.819 3.960 0.000 0.000 0.217 326 G C 0.523 175.481 174.900 0.096 0.000 1.133 326 G CA -0.071 45.100 45.100 0.119 0.000 0.792 326 G HN 0.423 nan 8.290 nan 0.000 0.539 327 C N 2.011 121.387 119.300 0.127 0.000 2.590 327 C HA 0.262 4.722 4.460 0.000 0.000 0.411 327 C C 1.986 176.928 174.990 -0.081 0.000 1.420 327 C CA -0.475 58.562 59.018 0.031 0.000 1.643 327 C CB 0.231 28.020 27.740 0.081 0.000 2.528 327 C HN 0.353 nan 8.230 nan 0.000 0.606 328 K N 4.035 124.305 120.400 -0.218 0.000 2.155 328 K HA -0.098 4.222 4.320 0.000 0.000 0.203 328 K C 1.512 177.929 176.600 -0.305 0.000 1.052 328 K CA 1.466 57.603 56.287 -0.249 0.000 0.948 328 K CB -0.566 31.795 32.500 -0.233 0.000 0.728 328 K HN 0.965 nan 8.250 nan 0.000 0.448 329 Y N 2.081 122.003 120.300 -0.629 0.000 2.145 329 Y HA -0.229 4.321 4.550 0.000 0.000 0.286 329 Y C 2.166 178.009 175.900 -0.095 0.000 1.145 329 Y CA 1.139 59.063 58.100 -0.293 0.000 1.148 329 Y CB -0.539 37.785 38.460 -0.226 0.000 0.981 329 Y HN -0.047 nan 8.280 nan 0.000 0.507 330 L N 0.228 121.332 121.223 -0.199 0.000 2.021 330 L HA -0.224 4.116 4.340 0.000 0.000 0.215 330 L C 2.297 179.024 176.870 -0.237 0.000 1.074 330 L CA 2.140 56.864 54.840 -0.194 0.000 0.760 330 L CB -1.380 40.575 42.059 -0.174 0.000 0.889 330 L HN 0.456 nan 8.230 nan 0.000 0.433 331 L N -0.280 120.850 121.223 -0.155 0.000 2.017 331 L HA -0.208 4.132 4.340 0.000 0.000 0.208 331 L C 2.402 179.167 176.870 -0.175 0.000 1.073 331 L CA 1.948 56.725 54.840 -0.105 0.000 0.745 331 L CB -0.832 41.209 42.059 -0.030 0.000 0.894 331 L HN 0.428 nan 8.230 nan 0.000 0.432 332 E N -0.726 119.358 120.200 -0.193 0.000 2.058 332 E HA -0.221 4.129 4.350 0.000 0.000 0.194 332 E C 2.024 178.471 176.600 -0.255 0.000 0.997 332 E CA 1.580 57.873 56.400 -0.178 0.000 0.801 332 E CB -0.039 29.598 29.700 -0.105 0.000 0.746 332 E HN 0.548 nan 8.360 nan 0.000 0.450 333 E N 0.321 120.277 120.200 -0.406 0.000 2.086 333 E HA -0.066 4.285 4.350 0.000 0.000 0.190 333 E C 1.887 178.141 176.600 -0.577 0.000 0.975 333 E CA 0.787 56.897 56.400 -0.483 0.000 0.813 333 E CB 0.070 29.395 29.700 -0.625 0.000 0.768 333 E HN 0.165 nan 8.360 nan 0.000 0.457 334 K N 0.067 120.076 120.400 -0.651 0.000 2.141 334 K HA 0.182 4.502 4.320 0.000 0.000 0.202 334 K C 1.159 177.576 176.600 -0.305 0.000 1.045 334 K CA 0.897 56.789 56.287 -0.659 0.000 0.971 334 K CB 0.320 32.300 32.500 -0.867 0.000 0.795 334 K HN 0.171 nan 8.250 nan 0.000 0.459 335 G N 0.695 109.383 108.800 -0.186 0.000 2.663 335 G HA2 -0.214 3.746 3.960 0.000 0.000 0.686 335 G HA3 -0.214 3.746 3.960 0.000 0.000 0.686 335 G C 0.158 175.100 174.900 0.070 0.000 1.288 335 G CA -0.039 45.001 45.100 -0.101 0.000 0.836 335 G HN 0.352 nan 8.290 nan 0.000 0.584 336 H N 0.282 119.346 119.070 -0.010 0.000 2.254 336 H HA -0.115 4.441 4.556 0.000 0.000 0.294 336 H C 2.549 177.892 175.328 0.025 0.000 1.071 336 H CA 1.828 57.881 56.048 0.007 0.000 1.228 336 H CB 0.043 29.802 29.762 -0.006 0.000 1.358 336 H HN 0.713 nan 8.280 nan 0.000 0.495 337 E N 0.238 120.537 120.200 0.165 0.000 2.110 337 E HA -0.354 3.996 4.350 0.000 0.000 0.225 337 E C 2.076 178.721 176.600 0.075 0.000 1.063 337 E CA 1.924 58.376 56.400 0.088 0.000 0.906 337 E CB -0.559 29.176 29.700 0.058 0.000 0.795 337 E HN 0.426 nan 8.360 nan 0.000 0.479 338 Y N 1.258 121.545 120.300 -0.021 0.000 2.062 338 Y HA -0.314 4.236 4.550 0.000 0.000 0.273 338 Y C 2.155 178.054 175.900 -0.002 0.000 1.206 338 Y CA 2.236 60.313 58.100 -0.038 0.000 1.125 338 Y CB -0.391 38.009 38.460 -0.100 0.000 0.951 338 Y HN 0.054 nan 8.280 nan 0.000 0.501 339 I N 0.013 120.634 120.570 0.085 0.000 2.315 339 I HA -0.325 3.845 4.170 0.000 0.000 0.248 339 I C 2.045 178.201 176.117 0.064 0.000 1.117 339 I CA 1.349 62.688 61.300 0.065 0.000 1.404 339 I CB -0.567 37.531 38.000 0.162 0.000 1.071 339 I HN 0.347 nan 8.210 nan 0.000 0.419 340 N N 1.345 120.067 118.700 0.037 0.000 2.142 340 N HA -0.143 4.597 4.740 0.000 0.000 0.186 340 N C 1.574 177.078 175.510 -0.011 0.000 1.023 340 N CA 1.370 54.437 53.050 0.029 0.000 0.852 340 N CB -0.563 37.928 38.487 0.005 0.000 0.998 340 N HN 0.366 nan 8.380 nan 0.000 0.424 341 N N 1.395 120.048 118.700 -0.079 0.000 2.104 341 N HA -0.054 4.686 4.740 0.000 0.000 0.190 341 N C 1.600 176.994 175.510 -0.192 0.000 1.024 341 N CA 0.569 53.545 53.050 -0.122 0.000 0.853 341 N CB -0.267 38.135 38.487 -0.142 0.000 1.008 341 N HN 0.197 nan 8.380 nan 0.000 0.424 342 I N 0.533 120.914 120.570 -0.316 0.000 2.657 342 I HA -0.203 3.967 4.170 0.000 0.000 0.261 342 I C 0.486 176.283 176.117 -0.533 0.000 1.212 342 I CA 1.393 62.424 61.300 -0.449 0.000 1.453 342 I CB -0.790 36.873 38.000 -0.561 0.000 1.092 342 I HN 0.369 nan 8.210 nan 0.000 0.452 343 H N 0.564 119.546 119.070 -0.146 0.000 2.481 343 H HA 0.384 4.940 4.556 0.000 0.000 0.273 343 H C 0.799 176.068 175.328 -0.098 0.000 1.145 343 H CA -0.501 55.473 56.048 -0.122 0.000 0.964 343 H CB 0.295 29.989 29.762 -0.113 0.000 1.722 343 H HN 0.095 nan 8.280 nan 0.000 0.573 344 L N 0.000 121.199 121.223 -0.041 0.000 2.949 344 L HA 0.000 4.340 4.340 0.000 0.000 0.249 344 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 344 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 344 L HN 0.000 nan 8.230 nan 0.000 0.502