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 3c01_1_G DATA FIRST_RESID 259 DATA SEQUENCE PTHITIGIYF KPELMPIPMI SVYETNQRAL AVRAYAEKVG VPVIVDIKLA DATA SEQUENCE RSLFKTHRRY DLVSLEEIDE VLRLLVWLEE VENAGKD 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 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P C 0.000 177.147 177.300 -0.255 0.000 1.155 259 P CA 0.000 62.967 63.100 -0.222 0.000 0.800 259 P CB 0.000 31.632 31.700 -0.114 0.000 0.726 260 T N 0.468 114.872 114.554 -0.250 0.000 2.639 260 T HA 0.008 4.358 4.350 -0.001 0.000 0.261 260 T C 0.495 174.876 174.700 -0.531 0.000 1.053 260 T CA 1.263 63.132 62.100 -0.386 0.000 1.158 260 T CB -0.455 68.163 68.868 -0.418 0.000 0.863 260 T HN 0.248 nan 8.240 nan 0.000 0.413 261 H N -0.323 118.657 119.070 -0.149 0.000 2.569 261 H HA 0.651 5.207 4.556 -0.001 0.000 0.357 261 H C -0.636 174.556 175.328 -0.227 0.000 1.153 261 H CA -0.768 55.189 56.048 -0.151 0.000 1.193 261 H CB 1.610 31.311 29.762 -0.102 0.000 1.602 261 H HN 0.188 nan 8.280 nan 0.000 0.523 262 I N 0.925 121.432 120.570 -0.105 0.000 2.686 262 I HA 0.208 4.377 4.170 -0.001 0.000 0.295 262 I C -0.271 175.781 176.117 -0.108 0.000 1.114 262 I CA -0.329 60.839 61.300 -0.220 0.000 1.038 262 I CB 2.668 40.471 38.000 -0.328 0.000 1.238 262 I HN 0.396 nan 8.210 nan 0.000 0.420 263 T N 6.355 120.845 114.554 -0.106 0.000 3.011 263 T HA 0.564 4.914 4.350 -0.001 0.000 0.303 263 T C -1.009 173.672 174.700 -0.032 0.000 0.997 263 T CA -0.302 61.772 62.100 -0.043 0.000 1.007 263 T CB 0.846 69.699 68.868 -0.024 0.000 1.017 263 T HN 0.185 nan 8.240 nan 0.000 0.443 264 I N 3.469 124.043 120.570 0.006 0.000 2.447 264 I HA 0.456 4.626 4.170 -0.001 0.000 0.287 264 I C 0.825 176.978 176.117 0.060 0.000 1.023 264 I CA -0.593 60.734 61.300 0.045 0.000 1.083 264 I CB 1.522 39.559 38.000 0.062 0.000 1.245 264 I HN 0.704 nan 8.210 nan 0.000 0.434 265 G N 6.992 115.841 108.800 0.081 0.000 2.400 265 G HA2 0.634 4.593 3.960 -0.001 0.000 0.301 265 G HA3 0.634 4.593 3.960 -0.001 0.000 0.301 265 G C -0.517 174.447 174.900 0.107 0.000 1.154 265 G CA -0.320 44.838 45.100 0.097 0.000 0.852 265 G HN 0.384 nan 8.290 nan 0.000 0.511 266 I N 1.741 122.384 120.570 0.122 0.000 2.410 266 I HA 0.205 4.375 4.170 -0.001 0.000 0.286 266 I C -1.073 175.176 176.117 0.220 0.000 1.009 266 I CA -1.055 60.329 61.300 0.140 0.000 1.111 266 I CB 1.482 39.530 38.000 0.080 0.000 1.262 266 I HN 0.552 nan 8.210 nan 0.000 0.443 267 Y N 7.762 128.143 120.300 0.135 0.000 2.320 267 Y HA 0.542 5.092 4.550 -0.000 0.000 0.334 267 Y C -1.389 174.666 175.900 0.258 0.000 1.055 267 Y CA -0.544 57.653 58.100 0.163 0.000 1.143 267 Y CB 1.203 39.746 38.460 0.139 0.000 1.193 267 Y HN 0.416 nan 8.280 nan 0.000 0.477 268 F N 6.287 126.027 119.950 -0.350 0.000 2.915 268 F HA 0.421 4.948 4.527 -0.001 0.000 0.350 268 F C -1.833 173.738 175.800 -0.382 0.000 1.248 268 F CA -1.077 56.777 58.000 -0.244 0.000 1.084 268 F CB 0.961 39.916 39.000 -0.076 0.000 1.391 268 F HN 0.412 nan 8.300 nan 0.000 0.548 269 K N 8.112 128.058 120.400 -0.757 0.000 2.562 269 K HA 0.401 4.721 4.320 -0.001 0.000 0.206 269 K C -2.015 174.250 176.600 -0.558 0.000 1.033 269 K CA -1.905 54.007 56.287 -0.625 0.000 1.029 269 K CB 1.245 33.478 32.500 -0.445 0.000 1.393 269 K HN 0.201 nan 8.250 nan 0.000 0.539 270 P HA -0.173 nan 4.420 nan 0.000 0.225 270 P C 0.029 177.180 177.300 -0.250 0.000 1.148 270 P CA 1.076 63.836 63.100 -0.566 0.000 0.779 270 P CB 0.511 31.834 31.700 -0.627 0.000 0.780 271 E N 0.337 120.405 120.200 -0.219 0.000 2.051 271 E HA -0.113 4.237 4.350 -0.001 0.000 0.192 271 E C 2.227 178.779 176.600 -0.079 0.000 0.991 271 E CA 1.059 57.387 56.400 -0.119 0.000 0.799 271 E CB -1.196 28.442 29.700 -0.103 0.000 0.748 271 E HN 0.271 nan 8.360 nan 0.000 0.449 272 L N -0.630 120.546 121.223 -0.080 0.000 2.127 272 L HA 0.208 4.548 4.340 -0.001 0.000 0.203 272 L C 1.232 178.104 176.870 0.005 0.000 1.080 272 L CA 0.473 55.303 54.840 -0.017 0.000 0.768 272 L CB -0.092 41.984 42.059 0.028 0.000 0.924 272 L HN 0.245 nan 8.230 nan 0.000 0.444 273 M N -1.939 117.658 119.600 -0.004 0.000 2.534 273 M HA 0.319 4.798 4.480 -0.001 0.000 0.280 273 M C -2.643 173.684 176.300 0.044 0.000 1.217 273 M CA -1.272 54.052 55.300 0.040 0.000 0.893 273 M CB 2.200 34.856 32.600 0.093 0.000 1.730 273 M HN -0.314 nan 8.290 nan 0.000 0.483 274 P HA 0.313 nan 4.420 nan 0.000 0.239 274 P C -0.160 177.329 177.300 0.315 0.000 1.188 274 P CA 0.759 63.957 63.100 0.164 0.000 0.794 274 P CB 0.246 32.018 31.700 0.120 0.000 0.937 275 I N 2.174 122.900 120.570 0.259 0.000 2.377 275 I HA 0.322 4.492 4.170 -0.001 0.000 0.293 275 I C -2.204 174.106 176.117 0.323 0.000 0.987 275 I CA -2.970 58.475 61.300 0.242 0.000 1.185 275 I CB 1.657 39.747 38.000 0.151 0.000 1.341 275 I HN -0.205 nan 8.210 nan 0.000 0.455 276 P HA 0.205 nan 4.420 nan 0.000 0.274 276 P C -1.050 176.377 177.300 0.211 0.000 1.237 276 P CA -0.439 62.833 63.100 0.287 0.000 0.793 276 P CB 1.019 32.728 31.700 0.016 0.000 0.977 277 M N 0.520 120.273 119.600 0.256 0.000 2.593 277 M HA 0.458 4.938 4.480 -0.001 0.000 0.290 277 M C -1.214 175.173 176.300 0.144 0.000 1.244 277 M CA -1.160 54.246 55.300 0.177 0.000 0.857 277 M CB 1.732 34.443 32.600 0.185 0.000 1.738 277 M HN -0.096 nan 8.290 nan 0.000 0.461 278 I N 3.514 124.127 120.570 0.072 0.000 2.421 278 I HA 0.111 4.280 4.170 -0.001 0.000 0.291 278 I C 1.101 177.268 176.117 0.082 0.000 1.089 278 I CA 0.256 61.584 61.300 0.047 0.000 1.354 278 I CB 0.356 38.350 38.000 -0.009 0.000 1.413 278 I HN 0.976 nan 8.210 nan 0.000 0.513 279 S N 4.914 120.688 115.700 0.124 0.000 2.503 279 S HA 0.232 4.701 4.470 -0.001 0.000 0.215 279 S C 0.527 175.171 174.600 0.073 0.000 1.003 279 S CA -0.181 58.115 58.200 0.160 0.000 0.910 279 S CB 0.395 63.733 63.200 0.230 0.000 0.790 279 S HN 0.343 nan 8.310 nan 0.000 0.514 280 V N 0.976 120.922 119.914 0.053 0.000 2.851 280 V HA 0.513 4.633 4.120 -0.001 0.000 0.307 280 V C -1.976 174.189 176.094 0.119 0.000 1.129 280 V CA -0.856 61.476 62.300 0.054 0.000 0.932 280 V CB 1.988 33.859 31.823 0.081 0.000 1.024 280 V HN 0.403 nan 8.190 nan 0.000 0.426 281 Y N 3.580 123.852 120.300 -0.047 0.000 2.422 281 Y HA 0.604 5.153 4.550 -0.001 0.000 0.344 281 Y C -0.463 175.470 175.900 0.055 0.000 1.097 281 Y CA -0.193 57.915 58.100 0.013 0.000 1.307 281 Y CB 0.844 39.279 38.460 -0.042 0.000 1.102 281 Y HN 0.668 nan 8.280 nan 0.000 0.520 282 E N 2.290 122.451 120.200 -0.064 0.000 2.416 282 E HA 0.567 4.916 4.350 -0.001 0.000 0.273 282 E C -0.896 175.639 176.600 -0.108 0.000 0.935 282 E CA -0.729 55.651 56.400 -0.033 0.000 0.784 282 E CB 2.347 32.049 29.700 0.002 0.000 1.301 282 E HN 0.494 nan 8.360 nan 0.000 0.454 283 T N -2.080 112.434 114.554 -0.068 0.000 2.901 283 T HA 0.513 4.863 4.350 -0.001 0.000 0.293 283 T C 0.501 175.178 174.700 -0.037 0.000 1.084 283 T CA -0.287 61.745 62.100 -0.113 0.000 1.008 283 T CB 1.725 70.506 68.868 -0.144 0.000 1.170 283 T HN 0.634 nan 8.240 nan 0.000 0.509 284 N N 0.137 118.832 118.700 -0.009 0.000 1.276 284 N HA -0.309 4.430 4.740 -0.001 0.000 0.137 284 N C 1.186 176.725 175.510 0.048 0.000 0.642 284 N CA 1.679 54.772 53.050 0.071 0.000 0.986 284 N CB -0.871 37.633 38.487 0.027 0.000 1.277 284 N HN 0.701 nan 8.380 nan 0.000 0.495 285 Q N 0.681 120.497 119.800 0.026 0.000 2.167 285 Q HA 0.011 4.351 4.340 -0.001 0.000 0.202 285 Q C 2.036 178.028 176.000 -0.012 0.000 0.970 285 Q CA 1.545 57.350 55.803 0.002 0.000 0.855 285 Q CB -0.221 28.521 28.738 0.007 0.000 0.911 285 Q HN 0.440 nan 8.270 nan 0.000 0.438 286 R N 0.377 120.875 120.500 -0.005 0.000 2.115 286 R HA 0.050 4.390 4.340 -0.001 0.000 0.226 286 R C 2.241 178.533 176.300 -0.013 0.000 1.100 286 R CA 0.970 57.066 56.100 -0.006 0.000 0.980 286 R CB -0.372 29.931 30.300 0.004 0.000 0.875 286 R HN 0.207 nan 8.270 nan 0.000 0.445 287 A N 1.283 124.090 122.820 -0.021 0.000 1.902 287 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 287 A C 2.118 179.673 177.584 -0.048 0.000 1.181 287 A CA 1.153 53.171 52.037 -0.031 0.000 0.623 287 A CB -0.535 18.448 19.000 -0.029 0.000 0.818 287 A HN 0.190 nan 8.150 nan 0.000 0.443 288 L N -0.923 120.248 121.223 -0.087 0.000 2.131 288 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 288 L C 3.018 179.859 176.870 -0.049 0.000 1.092 288 L CA 0.975 55.743 54.840 -0.119 0.000 0.759 288 L CB -0.420 41.533 42.059 -0.177 0.000 0.903 288 L HN 0.463 nan 8.230 nan 0.000 0.435 289 A N -0.686 122.121 122.820 -0.023 0.000 1.968 289 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 289 A C 2.291 179.903 177.584 0.047 0.000 1.169 289 A CA 1.060 53.102 52.037 0.009 0.000 0.638 289 A CB -0.572 18.427 19.000 -0.002 0.000 0.812 289 A HN 0.173 nan 8.150 nan 0.000 0.446 290 V N 0.022 119.957 119.914 0.035 0.000 2.392 290 V HA -0.258 3.862 4.120 -0.001 0.000 0.249 290 V C 2.627 178.776 176.094 0.092 0.000 1.059 290 V CA 2.331 64.675 62.300 0.074 0.000 1.051 290 V CB -0.752 31.099 31.823 0.047 0.000 0.658 290 V HN 0.624 nan 8.190 nan 0.000 0.455 291 R N -0.123 120.402 120.500 0.042 0.000 2.057 291 R HA -0.093 4.246 4.340 -0.001 0.000 0.229 291 R C 2.414 178.736 176.300 0.038 0.000 1.136 291 R CA 1.446 57.563 56.100 0.028 0.000 0.952 291 R CB -0.493 29.799 30.300 -0.012 0.000 0.848 291 R HN 0.469 nan 8.270 nan 0.000 0.430 292 A N -0.001 122.841 122.820 0.038 0.000 1.948 292 A HA -0.252 4.068 4.320 -0.001 0.000 0.220 292 A C 2.002 179.636 177.584 0.084 0.000 1.177 292 A CA 1.525 53.590 52.037 0.046 0.000 0.636 292 A CB -0.836 18.190 19.000 0.044 0.000 0.815 292 A HN 0.607 nan 8.150 nan 0.000 0.449 293 Y N 0.097 120.397 120.300 -0.001 0.000 2.263 293 Y HA 0.081 4.631 4.550 -0.000 0.000 0.292 293 Y C 2.640 178.548 175.900 0.013 0.000 1.130 293 Y CA 0.792 58.897 58.100 0.008 0.000 1.179 293 Y CB -0.379 38.088 38.460 0.013 0.000 0.998 293 Y HN 0.313 nan 8.280 nan 0.000 0.532 294 A N 0.129 122.980 122.820 0.051 0.000 1.933 294 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 294 A C 2.065 179.607 177.584 -0.070 0.000 1.175 294 A CA 1.856 53.886 52.037 -0.012 0.000 0.628 294 A CB -0.586 18.440 19.000 0.044 0.000 0.814 294 A HN 0.592 nan 8.150 nan 0.000 0.444 295 E N -0.433 119.739 120.200 -0.047 0.000 2.072 295 E HA -0.201 4.148 4.350 -0.001 0.000 0.191 295 E C 2.085 178.632 176.600 -0.088 0.000 0.985 295 E CA 1.311 57.681 56.400 -0.049 0.000 0.801 295 E CB -0.144 29.541 29.700 -0.024 0.000 0.750 295 E HN 0.680 nan 8.360 nan 0.000 0.452 296 K N 0.885 121.204 120.400 -0.135 0.000 2.057 296 K HA -0.102 4.218 4.320 -0.001 0.000 0.207 296 K C 1.924 178.394 176.600 -0.216 0.000 1.049 296 K CA 1.004 57.191 56.287 -0.165 0.000 0.931 296 K CB 0.072 32.461 32.500 -0.185 0.000 0.714 296 K HN -0.015 nan 8.250 nan 0.000 0.440 297 V N -0.029 119.686 119.914 -0.331 0.000 3.608 297 V HA 0.141 4.260 4.120 -0.001 0.000 0.269 297 V C 0.687 176.693 176.094 -0.147 0.000 1.245 297 V CA 1.024 63.148 62.300 -0.293 0.000 1.138 297 V CB 0.408 31.937 31.823 -0.489 0.000 0.841 297 V HN 0.726 nan 8.190 nan 0.000 0.451 298 G N 0.051 108.784 108.800 -0.112 0.000 2.131 298 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.201 298 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.201 298 G C 0.004 174.884 174.900 -0.033 0.000 1.000 298 G CA 0.067 45.132 45.100 -0.059 0.000 0.680 298 G HN 0.420 nan 8.290 nan 0.000 0.514 299 V N 1.993 121.891 119.914 -0.028 0.000 2.406 299 V HA 0.444 4.563 4.120 -0.001 0.000 0.272 299 V C -1.395 174.711 176.094 0.019 0.000 1.043 299 V CA -1.529 60.776 62.300 0.008 0.000 0.915 299 V CB 1.398 33.240 31.823 0.032 0.000 0.988 299 V HN 0.193 nan 8.190 nan 0.000 0.466 300 P HA 0.148 nan 4.420 nan 0.000 0.268 300 P C -0.724 176.610 177.300 0.057 0.000 1.204 300 P CA 0.058 63.184 63.100 0.044 0.000 0.768 300 P CB 0.533 32.267 31.700 0.057 0.000 0.842 301 V N 5.152 125.098 119.914 0.054 0.000 2.417 301 V HA 0.407 4.527 4.120 -0.001 0.000 0.291 301 V C 0.355 176.485 176.094 0.060 0.000 1.024 301 V CA -0.405 61.925 62.300 0.050 0.000 0.861 301 V CB 1.293 33.136 31.823 0.033 0.000 0.985 301 V HN 0.396 nan 8.190 nan 0.000 0.436 302 I N 4.768 125.370 120.570 0.052 0.000 2.410 302 I HA 0.360 4.529 4.170 -0.001 0.000 0.286 302 I C -0.469 175.653 176.117 0.008 0.000 1.009 302 I CA -0.764 60.561 61.300 0.040 0.000 1.111 302 I CB 2.196 40.226 38.000 0.050 0.000 1.262 302 I HN 0.294 nan 8.210 nan 0.000 0.443 303 V N 5.173 125.086 119.914 -0.003 0.000 2.299 303 V HA 0.177 4.297 4.120 -0.001 0.000 0.255 303 V C -0.115 175.960 176.094 -0.032 0.000 1.100 303 V CA -0.143 62.151 62.300 -0.011 0.000 0.938 303 V CB 0.381 32.202 31.823 -0.004 0.000 1.139 303 V HN 0.641 nan 8.190 nan 0.000 0.490 304 D N 4.376 124.756 120.400 -0.035 0.000 2.446 304 D HA 0.340 4.980 4.640 -0.001 0.000 0.251 304 D C 0.980 177.260 176.300 -0.033 0.000 1.137 304 D CA -0.387 53.584 54.000 -0.047 0.000 0.890 304 D CB 1.361 42.123 40.800 -0.063 0.000 1.071 304 D HN 0.330 nan 8.370 nan 0.000 0.528 305 I N 2.404 122.954 120.570 -0.032 0.000 2.179 305 I HA -0.242 3.928 4.170 -0.001 0.000 0.242 305 I C 2.507 178.611 176.117 -0.021 0.000 1.088 305 I CA 0.789 62.072 61.300 -0.029 0.000 1.357 305 I CB 0.003 37.984 38.000 -0.031 0.000 1.051 305 I HN 0.336 nan 8.210 nan 0.000 0.409 306 K N 0.573 120.961 120.400 -0.020 0.000 2.026 306 K HA -0.221 4.099 4.320 -0.001 0.000 0.208 306 K C 2.172 178.776 176.600 0.006 0.000 1.048 306 K CA 1.456 57.738 56.287 -0.008 0.000 0.929 306 K CB -0.186 32.306 32.500 -0.014 0.000 0.713 306 K HN 0.108 nan 8.250 nan 0.000 0.439 307 L N 0.821 122.043 121.223 -0.002 0.000 2.056 307 L HA -0.082 4.258 4.340 -0.001 0.000 0.207 307 L C 2.169 179.060 176.870 0.034 0.000 1.078 307 L CA 1.874 56.721 54.840 0.012 0.000 0.749 307 L CB -0.658 41.395 42.059 -0.010 0.000 0.901 307 L HN 0.128 nan 8.230 nan 0.000 0.433 308 A N -0.418 122.412 122.820 0.018 0.000 1.883 308 A HA -0.288 4.031 4.320 -0.001 0.000 0.217 308 A C 2.527 180.148 177.584 0.063 0.000 1.186 308 A CA 2.059 54.111 52.037 0.025 0.000 0.624 308 A CB -0.658 18.334 19.000 -0.013 0.000 0.822 308 A HN 0.479 nan 8.150 nan 0.000 0.444 309 R N 0.023 120.549 120.500 0.044 0.000 2.092 309 R HA -0.111 4.229 4.340 -0.001 0.000 0.231 309 R C 2.419 178.810 176.300 0.152 0.000 1.119 309 R CA 1.874 58.020 56.100 0.077 0.000 0.970 309 R CB -0.174 30.145 30.300 0.031 0.000 0.864 309 R HN 0.678 nan 8.270 nan 0.000 0.440 310 S N 0.016 115.787 115.700 0.119 0.000 2.406 310 S HA -0.020 4.450 4.470 -0.001 0.000 0.224 310 S C 1.974 176.687 174.600 0.188 0.000 1.030 310 S CA 0.487 58.764 58.200 0.128 0.000 0.958 310 S CB -0.270 62.981 63.200 0.085 0.000 0.811 310 S HN 0.222 nan 8.310 nan 0.000 0.489 311 L N 0.296 121.642 121.223 0.206 0.000 2.083 311 L HA -0.019 4.321 4.340 -0.001 0.000 0.209 311 L C 2.415 179.510 176.870 0.376 0.000 1.083 311 L CA 1.427 56.447 54.840 0.300 0.000 0.752 311 L CB -0.649 41.492 42.059 0.136 0.000 0.899 311 L HN 0.247 nan 8.230 nan 0.000 0.433 312 F N 1.844 121.887 119.950 0.155 0.000 2.126 312 F HA -0.285 4.242 4.527 -0.001 0.000 0.299 312 F C 2.468 178.417 175.800 0.248 0.000 1.096 312 F CA 2.071 60.160 58.000 0.148 0.000 1.255 312 F CB -0.132 38.846 39.000 -0.036 0.000 0.997 312 F HN 0.053 nan 8.300 nan 0.000 0.479 313 K N -2.292 118.167 120.400 0.098 0.000 2.361 313 K HA 0.073 4.393 4.320 -0.001 0.000 0.196 313 K C 1.541 178.103 176.600 -0.064 0.000 1.039 313 K CA 1.268 57.521 56.287 -0.056 0.000 1.001 313 K CB -0.330 32.204 32.500 0.056 0.000 0.795 313 K HN 0.084 nan 8.250 nan 0.000 0.495 314 T N 0.166 114.715 114.554 -0.008 0.000 3.060 314 T HA 0.123 4.473 4.350 -0.001 0.000 0.249 314 T C -0.755 173.688 174.700 -0.429 0.000 1.079 314 T CA 0.164 62.158 62.100 -0.176 0.000 1.013 314 T CB -0.034 68.750 68.868 -0.141 0.000 0.975 314 T HN 0.330 nan 8.240 nan 0.000 0.518 315 H N -0.816 118.222 119.070 -0.053 0.000 2.990 315 H HA 0.766 5.322 4.556 -0.001 0.000 0.343 315 H C -0.515 174.634 175.328 -0.298 0.000 1.270 315 H CA -0.883 55.106 56.048 -0.099 0.000 1.118 315 H CB 1.380 31.137 29.762 -0.009 0.000 1.861 315 H HN -0.101 nan 8.280 nan 0.000 0.544 316 R N -0.303 120.046 120.500 -0.251 0.000 2.855 316 R HA 0.416 4.755 4.340 -0.001 0.000 0.266 316 R C -0.958 175.045 176.300 -0.495 0.000 1.034 316 R CA -1.080 54.614 56.100 -0.677 0.000 0.944 316 R CB 1.764 31.801 30.300 -0.439 0.000 1.219 316 R HN 0.573 nan 8.270 nan 0.000 0.474 317 R N 1.883 122.012 120.500 -0.618 0.000 2.538 317 R HA -0.039 4.301 4.340 -0.001 0.000 0.282 317 R C -0.544 175.518 176.300 -0.397 0.000 1.009 317 R CA 0.813 56.605 56.100 -0.513 0.000 1.063 317 R CB 0.100 30.030 30.300 -0.618 0.000 0.945 317 R HN 0.724 nan 8.270 nan 0.000 0.414 318 Y N -0.461 119.820 120.300 -0.032 0.000 4.929 318 Y HA -0.278 4.271 4.550 -0.001 0.000 0.252 318 Y C -0.275 175.614 175.900 -0.018 0.000 0.950 318 Y CA 0.505 58.586 58.100 -0.033 0.000 1.935 318 Y CB -2.195 36.237 38.460 -0.047 0.000 1.440 318 Y HN 0.690 nan 8.280 nan 0.000 0.567 319 D N 1.180 121.630 120.400 0.083 0.000 2.399 319 D HA 0.290 4.929 4.640 -0.001 0.000 0.241 319 D C 0.566 176.938 176.300 0.119 0.000 1.133 319 D CA -0.247 53.818 54.000 0.108 0.000 0.890 319 D CB 0.668 41.574 40.800 0.177 0.000 1.201 319 D HN -0.054 nan 8.370 nan 0.000 0.432 320 L N 1.924 123.220 121.223 0.121 0.000 2.456 320 L HA 0.026 4.365 4.340 -0.001 0.000 0.272 320 L C 0.121 177.084 176.870 0.155 0.000 1.189 320 L CA -0.010 54.903 54.840 0.121 0.000 0.846 320 L CB 0.667 42.790 42.059 0.106 0.000 1.111 320 L HN 0.143 nan 8.230 nan 0.000 0.475 321 V N 3.388 123.357 119.914 0.091 0.000 2.655 321 V HA 0.152 4.271 4.120 -0.001 0.000 0.300 321 V C 0.784 177.012 176.094 0.224 0.000 1.044 321 V CA -0.178 62.179 62.300 0.095 0.000 1.095 321 V CB 0.877 32.687 31.823 -0.022 0.000 0.952 321 V HN 1.020 nan 8.190 nan 0.000 0.485 322 S N 4.862 120.811 115.700 0.415 0.000 2.681 322 S HA 0.405 4.875 4.470 -0.001 0.000 0.270 322 S C 0.910 175.574 174.600 0.106 0.000 1.209 322 S CA -0.718 57.593 58.200 0.185 0.000 0.988 322 S CB 0.945 64.172 63.200 0.044 0.000 1.006 322 S HN 0.345 nan 8.310 nan 0.000 0.558 323 L N 0.570 121.825 121.223 0.054 0.000 2.042 323 L HA -0.014 4.326 4.340 -0.001 0.000 0.210 323 L C 2.795 179.686 176.870 0.035 0.000 1.076 323 L CA 1.653 56.514 54.840 0.036 0.000 0.749 323 L CB -1.363 40.708 42.059 0.019 0.000 0.893 323 L HN 0.681 nan 8.230 nan 0.000 0.432 324 E N 0.058 120.278 120.200 0.033 0.000 2.110 324 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 324 E C 1.647 178.275 176.600 0.047 0.000 0.988 324 E CA 1.062 57.480 56.400 0.030 0.000 0.804 324 E CB 0.149 29.860 29.700 0.017 0.000 0.745 324 E HN 0.532 nan 8.360 nan 0.000 0.458 325 E N -0.299 119.949 120.200 0.081 0.000 2.526 325 E HA 0.029 4.379 4.350 -0.001 0.000 0.208 325 E C 1.753 178.380 176.600 0.044 0.000 0.997 325 E CA -0.248 56.197 56.400 0.076 0.000 0.961 325 E CB 0.137 29.915 29.700 0.131 0.000 1.030 325 E HN 0.153 nan 8.360 nan 0.000 0.483 326 I N 2.086 122.681 120.570 0.041 0.000 2.226 326 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 326 I C 1.868 177.977 176.117 -0.014 0.000 1.100 326 I CA 1.660 62.967 61.300 0.012 0.000 1.374 326 I CB -0.045 37.969 38.000 0.022 0.000 1.057 326 I HN -0.057 nan 8.210 nan 0.000 0.413 327 D N -0.043 120.355 120.400 -0.004 0.000 2.104 327 D HA -0.230 4.410 4.640 -0.001 0.000 0.194 327 D C 2.029 178.316 176.300 -0.022 0.000 0.994 327 D CA 1.500 55.493 54.000 -0.011 0.000 0.830 327 D CB -0.003 40.795 40.800 -0.003 0.000 0.959 327 D HN 0.336 nan 8.370 nan 0.000 0.452 328 E N -0.138 120.051 120.200 -0.019 0.000 2.106 328 E HA -0.078 4.271 4.350 -0.001 0.000 0.192 328 E C 2.464 179.040 176.600 -0.041 0.000 0.984 328 E CA 0.304 56.686 56.400 -0.029 0.000 0.806 328 E CB -0.422 29.263 29.700 -0.025 0.000 0.750 328 E HN 0.263 nan 8.360 nan 0.000 0.458 329 V N 1.343 121.229 119.914 -0.046 0.000 2.295 329 V HA -0.233 3.887 4.120 -0.001 0.000 0.246 329 V C 2.344 178.369 176.094 -0.116 0.000 1.049 329 V CA 1.193 63.449 62.300 -0.072 0.000 1.024 329 V CB -0.439 31.336 31.823 -0.080 0.000 0.648 329 V HN 0.176 nan 8.190 nan 0.000 0.447 330 L N -0.253 120.892 121.223 -0.131 0.000 2.131 330 L HA -0.126 4.213 4.340 -0.001 0.000 0.210 330 L C 2.521 179.347 176.870 -0.073 0.000 1.092 330 L CA 1.768 56.511 54.840 -0.161 0.000 0.759 330 L CB -1.119 40.868 42.059 -0.119 0.000 0.903 330 L HN 0.285 nan 8.230 nan 0.000 0.435 331 R N -1.332 119.149 120.500 -0.032 0.000 2.073 331 R HA -0.091 4.249 4.340 -0.001 0.000 0.229 331 R C 2.266 178.606 176.300 0.066 0.000 1.120 331 R CA 0.765 56.874 56.100 0.015 0.000 0.967 331 R CB -0.377 29.922 30.300 -0.003 0.000 0.862 331 R HN 0.269 nan 8.270 nan 0.000 0.436 332 L N 0.619 121.860 121.223 0.029 0.000 2.012 332 L HA -0.239 4.101 4.340 -0.001 0.000 0.210 332 L C 1.977 178.951 176.870 0.173 0.000 1.073 332 L CA 1.300 56.196 54.840 0.093 0.000 0.748 332 L CB -0.227 41.846 42.059 0.023 0.000 0.891 332 L HN 0.223 nan 8.230 nan 0.000 0.431 333 L N -0.905 120.346 121.223 0.047 0.000 2.017 333 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 333 L C 2.504 179.424 176.870 0.083 0.000 1.073 333 L CA 1.437 56.295 54.840 0.030 0.000 0.745 333 L CB -1.290 40.671 42.059 -0.163 0.000 0.894 333 L HN 0.059 nan 8.230 nan 0.000 0.432 334 V N -1.858 118.103 119.914 0.079 0.000 2.358 334 V HA -0.296 3.824 4.120 -0.001 0.000 0.246 334 V C 2.188 178.354 176.094 0.121 0.000 1.047 334 V CA 1.527 63.881 62.300 0.090 0.000 1.035 334 V CB -0.708 31.162 31.823 0.078 0.000 0.658 334 V HN 0.639 nan 8.190 nan 0.000 0.452 335 W N 0.433 121.728 121.300 -0.008 0.000 2.338 335 W HA -0.219 4.441 4.660 -0.000 0.000 0.304 335 W C 2.131 178.651 176.519 0.001 0.000 1.212 335 W CA 1.876 59.218 57.345 -0.004 0.000 1.264 335 W CB -0.298 29.157 29.460 -0.009 0.000 1.142 335 W HN 0.232 nan 8.180 nan 0.000 0.512 336 L N 1.229 122.500 121.223 0.079 0.000 2.056 336 L HA -0.128 4.211 4.340 -0.001 0.000 0.207 336 L C 2.426 179.191 176.870 -0.175 0.000 1.078 336 L CA 2.667 57.437 54.840 -0.117 0.000 0.749 336 L CB -1.286 40.827 42.059 0.089 0.000 0.901 336 L HN 0.249 nan 8.230 nan 0.000 0.433 337 E N -0.516 119.642 120.200 -0.070 0.000 2.077 337 E HA -0.271 4.079 4.350 -0.001 0.000 0.193 337 E C 1.969 178.499 176.600 -0.116 0.000 0.989 337 E CA 1.575 57.937 56.400 -0.062 0.000 0.800 337 E CB -0.100 29.602 29.700 0.004 0.000 0.746 337 E HN 0.652 nan 8.360 nan 0.000 0.452 338 E N -0.213 119.898 120.200 -0.148 0.000 2.106 338 E HA -0.152 4.198 4.350 -0.001 0.000 0.192 338 E C 2.143 178.591 176.600 -0.254 0.000 0.984 338 E CA 1.207 57.508 56.400 -0.165 0.000 0.806 338 E CB 0.157 29.780 29.700 -0.128 0.000 0.750 338 E HN 0.143 nan 8.360 nan 0.000 0.458 339 V N 1.395 121.041 119.914 -0.446 0.000 2.407 339 V HA -0.255 3.864 4.120 -0.001 0.000 0.248 339 V C 1.921 177.853 176.094 -0.269 0.000 1.055 339 V CA 1.841 63.861 62.300 -0.466 0.000 1.049 339 V CB -0.403 30.935 31.823 -0.808 0.000 0.662 339 V HN 0.247 nan 8.190 nan 0.000 0.455 340 E N 0.152 120.221 120.200 -0.218 0.000 2.152 340 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 340 E C 1.984 178.523 176.600 -0.102 0.000 0.983 340 E CA 1.078 57.398 56.400 -0.134 0.000 0.818 340 E CB -0.133 29.506 29.700 -0.101 0.000 0.758 340 E HN 0.584 nan 8.360 nan 0.000 0.467 341 N N 0.632 119.271 118.700 -0.102 0.000 2.300 341 N HA -0.036 4.704 4.740 -0.001 0.000 0.179 341 N C 1.612 177.080 175.510 -0.070 0.000 1.016 341 N CA 0.962 53.968 53.050 -0.073 0.000 0.876 341 N CB -0.184 38.267 38.487 -0.060 0.000 0.979 341 N HN 0.088 nan 8.380 nan 0.000 0.432 342 A N 0.606 123.372 122.820 -0.089 0.000 1.940 342 A HA -0.015 4.305 4.320 -0.001 0.000 0.219 342 A C 2.271 179.816 177.584 -0.065 0.000 1.176 342 A CA 1.848 53.841 52.037 -0.074 0.000 0.631 342 A CB -1.030 17.917 19.000 -0.088 0.000 0.814 342 A HN 0.344 nan 8.150 nan 0.000 0.446 343 G N -0.842 107.912 108.800 -0.077 0.000 2.511 343 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.217 343 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.217 343 G C 1.484 176.356 174.900 -0.047 0.000 1.133 343 G CA 0.607 45.669 45.100 -0.062 0.000 0.792 343 G HN 0.523 nan 8.290 nan 0.000 0.539 344 K N 0.714 121.086 120.400 -0.046 0.000 2.439 344 K HA 0.027 4.346 4.320 -0.001 0.000 0.197 344 K C 0.121 176.703 176.600 -0.029 0.000 1.041 344 K CA 0.815 57.081 56.287 -0.036 0.000 0.970 344 K CB 0.080 32.559 32.500 -0.035 0.000 0.773 344 K HN 0.550 nan 8.250 nan 0.000 0.479 345 D N 0.000 120.382 120.400 -0.029 0.000 6.856 345 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 345 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 345 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 345 D HN 0.000 nan 8.370 nan 0.000 0.683