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 3oz1_1_A DATA FIRST_RESID 253 DATA SEQUENCE FSISNLSMQT HAARMRTFMY WPSSVPVQPE QLASAGFYYV GRNDDVKCFC DATA SEQUENCE CDGGLRCWES GDDPWVEHAK WFPRCEFLIR MKGQEFVDEI QGRYPHLLEQ DATA SEQUENCE LLS 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 F HA 0.000 nan 4.527 nan 0.000 0.279 253 F C 0.000 175.823 175.800 0.038 0.000 0.967 253 F CA 0.000 58.025 58.000 0.041 0.000 1.383 253 F CB 0.000 39.033 39.000 0.055 0.000 1.145 254 S N 6.933 122.794 115.700 0.269 0.000 2.659 254 S HA 0.678 5.150 4.470 0.002 0.000 0.312 254 S C -0.674 174.036 174.600 0.183 0.000 1.114 254 S CA -0.697 57.622 58.200 0.199 0.000 1.063 254 S CB 0.510 63.768 63.200 0.097 0.000 0.996 254 S HN 0.422 nan 8.310 nan 0.000 0.478 255 I N 3.590 124.276 120.570 0.194 0.000 2.764 255 I HA 0.307 4.478 4.170 0.002 0.000 0.294 255 I C 1.429 177.588 176.117 0.071 0.000 1.045 255 I CA 0.048 61.423 61.300 0.127 0.000 1.340 255 I CB 1.224 39.330 38.000 0.177 0.000 1.436 255 I HN 0.610 nan 8.210 nan 0.000 0.567 256 S N 2.071 117.794 115.700 0.039 0.000 2.468 256 S HA 0.043 4.514 4.470 0.002 0.000 0.226 256 S C 0.767 175.411 174.600 0.074 0.000 1.051 256 S CA 0.471 58.699 58.200 0.048 0.000 0.943 256 S CB 0.001 63.219 63.200 0.031 0.000 0.810 256 S HN 0.694 nan 8.310 nan 0.000 0.509 257 N N 1.208 119.976 118.700 0.113 0.000 2.716 257 N HA 0.308 5.049 4.740 0.002 0.000 0.253 257 N C 0.322 175.889 175.510 0.095 0.000 1.170 257 N CA -0.097 53.003 53.050 0.083 0.000 0.807 257 N CB 0.336 38.864 38.487 0.069 0.000 1.183 257 N HN 0.105 nan 8.380 nan 0.000 0.524 258 L N 0.821 122.080 121.223 0.060 0.000 2.127 258 L HA -0.194 4.147 4.340 0.002 0.000 0.211 258 L C 2.204 179.054 176.870 -0.032 0.000 1.089 258 L CA 1.504 56.369 54.840 0.041 0.000 0.757 258 L CB -0.338 41.735 42.059 0.022 0.000 0.899 258 L HN 0.517 nan 8.230 nan 0.000 0.434 259 S N -1.045 114.610 115.700 -0.075 0.000 2.423 259 S HA -0.098 4.373 4.470 0.002 0.000 0.231 259 S C 1.663 176.147 174.600 -0.195 0.000 1.014 259 S CA 0.765 58.890 58.200 -0.126 0.000 0.965 259 S CB -0.127 62.992 63.200 -0.134 0.000 0.785 259 S HN 0.291 nan 8.310 nan 0.000 0.495 260 M N 1.212 120.664 119.600 -0.246 0.000 2.493 260 M HA 0.309 4.790 4.480 0.002 0.000 0.244 260 M C 1.724 177.738 176.300 -0.476 0.000 1.182 260 M CA 0.027 55.121 55.300 -0.343 0.000 0.981 260 M CB -0.663 31.603 32.600 -0.557 0.000 1.551 260 M HN 0.480 nan 8.290 nan 0.000 0.476 261 Q N 0.857 120.391 119.800 -0.444 0.000 2.096 261 Q HA -0.092 4.249 4.340 0.002 0.000 0.204 261 Q C 0.481 176.048 176.000 -0.722 0.000 0.982 261 Q CA 1.464 56.866 55.803 -0.669 0.000 0.850 261 Q CB 0.264 28.861 28.738 -0.235 0.000 0.901 261 Q HN 0.564 nan 8.270 nan 0.000 0.422 262 T N -3.018 111.299 114.554 -0.395 0.000 2.928 262 T HA 0.089 4.440 4.350 0.002 0.000 0.284 262 T C 0.709 175.305 174.700 -0.173 0.000 1.008 262 T CA -0.776 61.188 62.100 -0.226 0.000 1.057 262 T CB 1.313 70.110 68.868 -0.118 0.000 1.018 262 T HN 0.181 nan 8.240 nan 0.000 0.493 263 H N 1.592 120.576 119.070 -0.144 0.000 2.353 263 H HA -0.082 4.476 4.556 0.002 0.000 0.300 263 H C 2.250 177.546 175.328 -0.053 0.000 1.090 263 H CA 2.022 58.022 56.048 -0.080 0.000 1.327 263 H CB -0.422 29.320 29.762 -0.034 0.000 1.383 263 H HN 0.833 nan 8.280 nan 0.000 0.508 264 A N 1.050 123.926 122.820 0.093 0.000 1.908 264 A HA -0.131 4.191 4.320 0.002 0.000 0.218 264 A C 2.733 180.308 177.584 -0.015 0.000 1.181 264 A CA 1.928 53.995 52.037 0.049 0.000 0.627 264 A CB -1.040 17.976 19.000 0.027 0.000 0.818 264 A HN 0.550 nan 8.150 nan 0.000 0.445 265 A N -0.291 122.492 122.820 -0.063 0.000 1.902 265 A HA -0.161 4.161 4.320 0.002 0.000 0.217 265 A C 2.264 179.792 177.584 -0.092 0.000 1.181 265 A CA 1.527 53.508 52.037 -0.093 0.000 0.623 265 A CB -0.451 18.462 19.000 -0.145 0.000 0.818 265 A HN 0.559 nan 8.150 nan 0.000 0.443 266 R N -1.438 119.001 120.500 -0.102 0.000 2.075 266 R HA -0.044 4.297 4.340 0.002 0.000 0.232 266 R C 2.152 178.517 176.300 0.109 0.000 1.126 266 R CA 1.361 57.454 56.100 -0.011 0.000 0.963 266 R CB -0.353 29.942 30.300 -0.008 0.000 0.858 266 R HN 0.382 nan 8.270 nan 0.000 0.435 267 M N 0.505 120.122 119.600 0.028 0.000 2.108 267 M HA -0.169 4.312 4.480 0.002 0.000 0.261 267 M C 2.064 178.448 176.300 0.140 0.000 1.066 267 M CA 1.654 57.015 55.300 0.102 0.000 1.107 267 M CB -0.764 31.848 32.600 0.020 0.000 1.356 267 M HN 0.044 nan 8.290 nan 0.000 0.406 268 R N -0.324 120.213 120.500 0.061 0.000 2.117 268 R HA -0.151 4.190 4.340 0.002 0.000 0.243 268 R C 2.199 178.535 176.300 0.060 0.000 1.143 268 R CA 2.103 58.231 56.100 0.047 0.000 0.968 268 R CB -0.733 29.574 30.300 0.011 0.000 0.863 268 R HN 0.624 nan 8.270 nan 0.000 0.444 269 T N -2.061 112.498 114.554 0.008 0.000 2.962 269 T HA -0.090 4.262 4.350 0.002 0.000 0.270 269 T C 1.205 175.876 174.700 -0.047 0.000 1.088 269 T CA 0.866 62.932 62.100 -0.056 0.000 1.127 269 T CB -0.161 68.615 68.868 -0.153 0.000 0.883 269 T HN 0.111 nan 8.240 nan 0.000 0.493 270 F N 0.475 120.487 119.950 0.102 0.000 2.731 270 F HA 0.510 5.039 4.527 0.002 0.000 0.304 270 F C 2.057 177.916 175.800 0.100 0.000 1.133 270 F CA -0.412 57.623 58.000 0.059 0.000 1.380 270 F CB -0.537 38.318 39.000 -0.242 0.000 1.079 270 F HN 0.096 nan 8.300 nan 0.000 0.550 271 M N -1.097 118.618 119.600 0.192 0.000 2.108 271 M HA -0.232 4.249 4.480 0.002 0.000 0.261 271 M C 0.618 176.811 176.300 -0.179 0.000 1.066 271 M CA 2.006 57.287 55.300 -0.032 0.000 1.107 271 M CB -0.147 32.397 32.600 -0.094 0.000 1.356 271 M HN 0.174 nan 8.290 nan 0.000 0.406 272 Y N -1.809 118.636 120.300 0.243 0.000 2.751 272 Y HA 0.118 4.670 4.550 0.002 0.000 0.289 272 Y C -0.110 175.968 175.900 0.297 0.000 1.110 272 Y CA -0.791 57.451 58.100 0.237 0.000 1.251 272 Y CB -0.371 38.209 38.460 0.200 0.000 1.178 272 Y HN 0.276 nan 8.280 nan 0.000 0.540 273 W N 4.963 126.308 121.300 0.075 0.000 2.253 273 W HA 0.224 4.885 4.660 0.002 0.000 0.322 273 W C -2.504 173.960 176.519 -0.091 0.000 1.342 273 W CA -2.195 55.038 57.345 -0.187 0.000 1.218 273 W CB 1.117 30.554 29.460 -0.038 0.000 1.205 273 W HN 0.097 nan 8.180 nan 0.000 0.551 274 P HA -0.069 nan 4.420 nan 0.000 0.266 274 P C 0.909 177.980 177.300 -0.382 0.000 1.215 274 P CA 0.485 63.339 63.100 -0.409 0.000 0.763 274 P CB 0.783 32.215 31.700 -0.445 0.000 0.806 275 S N 1.894 117.502 115.700 -0.153 0.000 2.420 275 S HA -0.209 4.262 4.470 0.002 0.000 0.237 275 S C 1.653 176.195 174.600 -0.096 0.000 1.023 275 S CA 1.519 59.671 58.200 -0.079 0.000 0.991 275 S CB -1.200 61.981 63.200 -0.032 0.000 0.792 275 S HN 0.512 nan 8.310 nan 0.000 0.488 276 S N 1.108 116.729 115.700 -0.132 0.000 2.453 276 S HA 0.103 4.574 4.470 0.002 0.000 0.231 276 S C 0.714 175.245 174.600 -0.116 0.000 1.005 276 S CA 0.228 58.365 58.200 -0.105 0.000 0.949 276 S CB -0.905 62.238 63.200 -0.096 0.000 0.774 276 S HN 0.381 nan 8.310 nan 0.000 0.510 277 V N 4.672 124.457 119.914 -0.215 0.000 2.529 277 V HA 0.151 4.272 4.120 0.002 0.000 0.292 277 V C -1.145 174.945 176.094 -0.007 0.000 1.028 277 V CA -1.206 60.993 62.300 -0.168 0.000 1.074 277 V CB 0.257 31.817 31.823 -0.438 0.000 0.958 277 V HN 0.317 nan 8.190 nan 0.000 0.481 278 P HA 0.106 nan 4.420 nan 0.000 0.253 278 P C -0.189 177.157 177.300 0.078 0.000 1.281 278 P CA 0.289 63.429 63.100 0.067 0.000 0.792 278 P CB 0.244 31.988 31.700 0.073 0.000 1.193 279 V N 0.995 120.960 119.914 0.085 0.000 2.555 279 V HA 0.273 4.394 4.120 0.002 0.000 0.302 279 V C 0.140 176.206 176.094 -0.047 0.000 1.038 279 V CA -0.761 61.523 62.300 -0.028 0.000 0.887 279 V CB 2.096 33.791 31.823 -0.213 0.000 0.991 279 V HN -0.088 nan 8.190 nan 0.000 0.434 280 Q N 4.484 124.194 119.800 -0.152 0.000 2.256 280 Q HA 0.325 4.667 4.340 0.002 0.000 0.254 280 Q C -1.859 173.833 176.000 -0.513 0.000 0.916 280 Q CA -2.360 53.316 55.803 -0.212 0.000 0.932 280 Q CB 1.394 30.056 28.738 -0.127 0.000 1.207 280 Q HN 0.334 nan 8.270 nan 0.000 0.426 281 P HA -0.285 nan 4.420 nan 0.000 0.219 281 P C 0.661 177.427 177.300 -0.890 0.000 1.158 281 P CA 1.915 64.217 63.100 -1.329 0.000 0.895 281 P CB 0.356 31.465 31.700 -0.985 0.000 0.792 282 E N -0.274 119.663 120.200 -0.438 0.000 2.160 282 E HA -0.221 4.131 4.350 0.002 0.000 0.195 282 E C 2.043 178.551 176.600 -0.153 0.000 0.991 282 E CA 1.243 57.531 56.400 -0.187 0.000 0.810 282 E CB -1.269 28.401 29.700 -0.050 0.000 0.742 282 E HN 0.386 nan 8.360 nan 0.000 0.466 283 Q N 0.163 119.822 119.800 -0.236 0.000 2.079 283 Q HA -0.020 4.322 4.340 0.002 0.000 0.200 283 Q C 2.252 178.089 176.000 -0.272 0.000 0.974 283 Q CA 1.206 56.893 55.803 -0.193 0.000 0.840 283 Q CB -0.115 28.514 28.738 -0.180 0.000 0.898 283 Q HN 0.324 nan 8.270 nan 0.000 0.430 284 L N -0.113 120.845 121.223 -0.442 0.000 2.072 284 L HA -0.090 4.251 4.340 0.002 0.000 0.205 284 L C 2.455 179.215 176.870 -0.184 0.000 1.079 284 L CA 0.986 55.613 54.840 -0.354 0.000 0.752 284 L CB -0.504 41.142 42.059 -0.689 0.000 0.906 284 L HN 0.150 nan 8.230 nan 0.000 0.436 285 A N -0.726 121.884 122.820 -0.350 0.000 1.930 285 A HA -0.166 4.155 4.320 0.002 0.000 0.217 285 A C 2.508 179.966 177.584 -0.210 0.000 1.175 285 A CA 1.962 53.817 52.037 -0.303 0.000 0.627 285 A CB -0.560 18.041 19.000 -0.665 0.000 0.815 285 A HN 0.355 nan 8.150 nan 0.000 0.443 286 S N -0.251 115.431 115.700 -0.031 0.000 2.402 286 S HA 0.044 4.515 4.470 0.002 0.000 0.229 286 S C 1.900 176.454 174.600 -0.077 0.000 1.021 286 S CA 0.901 59.201 58.200 0.168 0.000 0.974 286 S CB -0.265 63.031 63.200 0.160 0.000 0.800 286 S HN 0.760 nan 8.310 nan 0.000 0.484 287 A N 0.351 122.886 122.820 -0.475 0.000 2.276 287 A HA 0.496 4.817 4.320 0.002 0.000 0.212 287 A C 1.504 178.829 177.584 -0.431 0.000 1.230 287 A CA 0.623 51.995 52.037 -1.107 0.000 0.844 287 A CB -0.951 17.494 19.000 -0.926 0.000 0.860 287 A HN 0.808 nan 8.150 nan 0.000 0.486 288 G N -1.875 106.907 108.800 -0.031 0.000 2.136 288 G HA2 -0.245 3.716 3.960 0.002 0.000 0.242 288 G HA3 -0.245 3.716 3.960 0.002 0.000 0.242 288 G C -0.160 174.741 174.900 0.002 0.000 0.989 288 G CA 0.193 45.296 45.100 0.005 0.000 0.682 288 G HN 0.304 nan 8.290 nan 0.000 0.522 289 F N 0.427 120.431 119.950 0.089 0.000 2.397 289 F HA 0.727 5.255 4.527 0.002 0.000 0.331 289 F C 0.586 176.496 175.800 0.183 0.000 1.090 289 F CA -1.466 56.568 58.000 0.057 0.000 1.065 289 F CB 1.006 39.997 39.000 -0.014 0.000 1.184 289 F HN 0.293 nan 8.300 nan 0.000 0.499 290 Y N 0.541 120.996 120.300 0.258 0.000 2.545 290 Y HA 0.575 5.127 4.550 0.003 0.000 0.348 290 Y C -1.482 174.276 175.900 -0.236 0.000 1.002 290 Y CA -2.045 56.015 58.100 -0.066 0.000 1.039 290 Y CB 0.505 38.917 38.460 -0.080 0.000 1.271 290 Y HN 0.516 nan 8.280 nan 0.000 0.467 291 Y N 3.426 123.254 120.300 -0.787 0.000 2.402 291 Y HA 0.333 4.885 4.550 0.002 0.000 0.333 291 Y C 0.898 176.728 175.900 -0.117 0.000 1.076 291 Y CA -1.098 56.696 58.100 -0.509 0.000 1.299 291 Y CB 1.500 39.565 38.460 -0.659 0.000 1.197 291 Y HN 0.708 nan 8.280 nan 0.000 0.517 292 V N 3.426 123.167 119.914 -0.288 0.000 3.633 292 V HA 0.327 4.448 4.120 0.002 0.000 0.283 292 V C 1.242 177.046 176.094 -0.484 0.000 1.305 292 V CA 0.739 62.873 62.300 -0.277 0.000 1.153 292 V CB -0.359 31.384 31.823 -0.132 0.000 0.950 292 V HN 1.256 nan 8.190 nan 0.000 0.432 293 G N 1.705 109.807 108.800 -1.164 0.000 2.267 293 G HA2 -0.318 3.644 3.960 0.002 0.000 0.257 293 G HA3 -0.318 3.644 3.960 0.002 0.000 0.257 293 G C 0.427 175.096 174.900 -0.384 0.000 0.998 293 G CA 0.390 44.986 45.100 -0.839 0.000 0.620 293 G HN 0.990 nan 8.290 nan 0.000 0.529 294 R N 0.333 120.705 120.500 -0.213 0.000 2.604 294 R HA 0.697 5.038 4.340 0.002 0.000 0.287 294 R C 1.054 177.439 176.300 0.142 0.000 0.970 294 R CA -0.232 55.862 56.100 -0.010 0.000 0.946 294 R CB 0.997 31.282 30.300 -0.026 0.000 1.127 294 R HN 0.234 nan 8.270 nan 0.000 0.473 295 N N 1.360 120.135 118.700 0.125 0.000 1.127 295 N HA -0.270 4.472 4.740 0.002 0.000 0.124 295 N C -0.303 175.307 175.510 0.167 0.000 0.690 295 N CA 2.116 55.231 53.050 0.108 0.000 0.874 295 N CB -0.858 37.668 38.487 0.066 0.000 1.192 295 N HN 0.978 nan 8.380 nan 0.000 0.573 296 D N 0.896 121.383 120.400 0.144 0.000 2.593 296 D HA 0.190 4.831 4.640 0.002 0.000 0.241 296 D C -1.022 175.605 176.300 0.544 0.000 1.257 296 D CA -0.238 53.840 54.000 0.131 0.000 0.828 296 D CB -0.532 40.251 40.800 -0.028 0.000 1.049 296 D HN 0.194 nan 8.370 nan 0.000 0.490 297 D N 1.286 121.972 120.400 0.476 0.000 2.371 297 D HA 0.176 4.817 4.640 0.002 0.000 0.256 297 D C 0.574 177.100 176.300 0.377 0.000 1.193 297 D CA -0.073 54.120 54.000 0.322 0.000 0.881 297 D CB 1.706 42.591 40.800 0.142 0.000 1.143 297 D HN 0.170 nan 8.370 nan 0.000 0.473 298 V N -0.321 119.734 119.914 0.233 0.000 2.715 298 V HA 0.642 4.763 4.120 0.002 0.000 0.310 298 V C -0.200 175.787 176.094 -0.178 0.000 1.054 298 V CA -0.906 61.406 62.300 0.019 0.000 0.928 298 V CB 2.154 33.967 31.823 -0.017 0.000 1.007 298 V HN 0.234 nan 8.190 nan 0.000 0.437 299 K N 2.169 122.342 120.400 -0.378 0.000 2.318 299 K HA 0.630 4.951 4.320 0.002 0.000 0.249 299 K C -1.088 175.438 176.600 -0.123 0.000 0.942 299 K CA -0.502 55.585 56.287 -0.333 0.000 0.808 299 K CB 2.055 34.283 32.500 -0.453 0.000 1.189 299 K HN 1.008 nan 8.250 nan 0.000 0.428 300 C N 4.598 123.951 119.300 0.089 0.000 2.499 300 C HA 0.226 4.688 4.460 0.002 0.000 0.386 300 C C 1.847 176.890 174.990 0.089 0.000 1.293 300 C CA -0.680 58.340 59.018 0.004 0.000 1.884 300 C CB -1.388 26.213 27.740 -0.231 0.000 2.509 300 C HN 0.952 nan 8.230 nan 0.000 0.566 301 F N 3.873 123.910 119.950 0.144 0.000 2.250 301 F HA -0.023 4.505 4.527 0.002 0.000 0.301 301 F C 1.824 177.662 175.800 0.063 0.000 1.077 301 F CA 1.640 59.741 58.000 0.169 0.000 1.348 301 F CB -0.812 38.196 39.000 0.014 0.000 1.040 301 F HN 0.617 nan 8.300 nan 0.000 0.509 302 C N 1.057 119.809 119.300 -0.914 0.000 2.823 302 C HA -0.003 4.458 4.460 0.002 0.000 0.284 302 C C 3.146 178.006 174.990 -0.217 0.000 1.358 302 C CA 0.758 59.383 59.018 -0.655 0.000 1.697 302 C CB -0.996 26.285 27.740 -0.765 0.000 2.137 302 C HN 0.764 nan 8.230 nan 0.000 0.564 303 C N -0.017 119.199 119.300 -0.140 0.000 2.562 303 C HA 0.292 4.754 4.460 0.002 0.000 0.266 303 C C 1.244 176.168 174.990 -0.111 0.000 1.382 303 C CA 0.814 59.791 59.018 -0.068 0.000 1.742 303 C CB -1.603 26.151 27.740 0.023 0.000 1.812 303 C HN 0.769 nan 8.230 nan 0.000 0.559 304 D N -0.067 120.262 120.400 -0.120 0.000 3.079 304 D HA -0.076 4.566 4.640 0.002 0.000 0.214 304 D C 0.676 176.823 176.300 -0.255 0.000 1.145 304 D CA 1.229 55.164 54.000 -0.107 0.000 0.958 304 D CB -1.329 39.446 40.800 -0.041 0.000 1.117 304 D HN 0.858 nan 8.370 nan 0.000 0.416 305 G N -0.102 108.381 108.800 -0.528 0.000 2.365 305 G HA2 0.484 4.445 3.960 0.002 0.000 0.249 305 G HA3 0.484 4.445 3.960 0.002 0.000 0.249 305 G C 0.563 175.105 174.900 -0.597 0.000 1.288 305 G CA 0.100 44.447 45.100 -1.254 0.000 0.887 305 G HN 0.399 nan 8.290 nan 0.000 0.524 306 G N 0.735 109.358 108.800 -0.294 0.000 2.379 306 G HA2 0.601 4.562 3.960 0.002 0.000 0.327 306 G HA3 0.601 4.562 3.960 0.002 0.000 0.327 306 G C -0.625 174.287 174.900 0.020 0.000 1.145 306 G CA -0.632 44.419 45.100 -0.082 0.000 0.905 306 G HN 0.619 nan 8.290 nan 0.000 0.466 307 L N 1.303 122.467 121.223 -0.099 0.000 2.388 307 L HA 0.794 5.135 4.340 0.002 0.000 0.264 307 L C 0.161 176.895 176.870 -0.227 0.000 0.998 307 L CA -1.092 53.601 54.840 -0.245 0.000 0.817 307 L CB 2.745 44.593 42.059 -0.352 0.000 1.338 307 L HN 0.906 nan 8.230 nan 0.000 0.414 308 R N -0.013 120.224 120.500 -0.438 0.000 2.844 308 R HA 0.585 4.927 4.340 0.002 0.000 0.264 308 R C -0.644 175.362 176.300 -0.490 0.000 1.077 308 R CA -0.729 55.191 56.100 -0.300 0.000 0.953 308 R CB 0.922 31.160 30.300 -0.104 0.000 1.272 308 R HN 0.536 nan 8.270 nan 0.000 0.447 309 C N -0.761 118.414 119.300 -0.208 0.000 4.350 309 C HA -0.093 4.369 4.460 0.002 0.000 0.302 309 C C -0.425 174.483 174.990 -0.138 0.000 1.390 309 C CA 0.157 59.088 59.018 -0.146 0.000 2.016 309 C CB -2.577 25.069 27.740 -0.156 0.000 1.271 309 C HN 0.649 nan 8.230 nan 0.000 0.760 310 W N 1.468 122.776 121.300 0.013 0.000 2.505 310 W HA 0.375 5.037 4.660 0.002 0.000 0.332 310 W C 0.766 177.303 176.519 0.030 0.000 1.434 310 W CA 0.345 57.716 57.345 0.043 0.000 1.320 310 W CB 0.247 29.769 29.460 0.103 0.000 1.363 310 W HN 0.437 nan 8.180 nan 0.000 0.565 311 E N 1.450 121.794 120.200 0.240 0.000 2.239 311 E HA 0.291 4.643 4.350 0.002 0.000 0.261 311 E C -0.276 176.432 176.600 0.179 0.000 1.016 311 E CA -0.955 55.539 56.400 0.156 0.000 0.882 311 E CB 1.348 31.105 29.700 0.095 0.000 1.190 311 E HN 0.192 nan 8.360 nan 0.000 0.415 312 S N -0.095 115.678 115.700 0.123 0.000 2.549 312 S HA 0.355 4.826 4.470 0.002 0.000 0.283 312 S C 0.918 175.589 174.600 0.118 0.000 1.320 312 S CA 0.877 59.143 58.200 0.110 0.000 1.058 312 S CB 0.059 63.305 63.200 0.076 0.000 0.882 312 S HN 0.778 nan 8.310 nan 0.000 0.498 313 G N 3.932 112.807 108.800 0.124 0.000 2.199 313 G HA2 -0.189 3.772 3.960 0.002 0.000 0.254 313 G HA3 -0.189 3.772 3.960 0.002 0.000 0.254 313 G C -0.294 174.707 174.900 0.169 0.000 0.982 313 G CA 0.075 45.252 45.100 0.128 0.000 0.632 313 G HN 0.709 nan 8.290 nan 0.000 0.529 314 D N 1.407 121.940 120.400 0.221 0.000 2.401 314 D HA 0.397 5.038 4.640 0.002 0.000 0.254 314 D C -0.108 176.391 176.300 0.332 0.000 1.192 314 D CA 0.287 54.472 54.000 0.308 0.000 0.885 314 D CB 1.111 42.191 40.800 0.466 0.000 1.147 314 D HN 0.229 nan 8.370 nan 0.000 0.478 315 D N 3.238 123.837 120.400 0.331 0.000 2.359 315 D HA 0.188 4.830 4.640 0.002 0.000 0.230 315 D C -1.819 174.745 176.300 0.440 0.000 1.118 315 D CA -2.330 51.869 54.000 0.331 0.000 0.844 315 D CB 1.615 42.608 40.800 0.321 0.000 1.059 315 D HN -0.035 nan 8.370 nan 0.000 0.493 316 P HA -0.121 nan 4.420 nan 0.000 0.216 316 P C 1.168 178.813 177.300 0.574 0.000 1.150 316 P CA 1.268 64.653 63.100 0.476 0.000 0.843 316 P CB 0.071 31.859 31.700 0.145 0.000 0.787 317 W N -0.880 120.678 121.300 0.430 0.000 2.381 317 W HA -0.141 4.520 4.660 0.002 0.000 0.301 317 W C 2.211 179.070 176.519 0.567 0.000 1.205 317 W CA 0.219 57.811 57.345 0.412 0.000 1.285 317 W CB -0.750 28.802 29.460 0.153 0.000 1.133 317 W HN -0.260 nan 8.180 nan 0.000 0.521 318 V N 0.386 120.761 119.914 0.769 0.000 2.343 318 V HA -0.271 3.850 4.120 0.002 0.000 0.247 318 V C 2.176 178.505 176.094 0.392 0.000 1.051 318 V CA 1.790 64.419 62.300 0.547 0.000 1.036 318 V CB -0.788 31.274 31.823 0.398 0.000 0.654 318 V HN 0.102 nan 8.190 nan 0.000 0.451 319 E N -0.496 119.974 120.200 0.451 0.000 2.110 319 E HA -0.231 4.121 4.350 0.002 0.000 0.193 319 E C 2.082 179.033 176.600 0.586 0.000 0.988 319 E CA 1.528 58.181 56.400 0.422 0.000 0.804 319 E CB -0.463 29.498 29.700 0.435 0.000 0.745 319 E HN 0.790 nan 8.360 nan 0.000 0.458 320 H N 0.258 119.725 119.070 0.661 0.000 2.321 320 H HA -0.075 4.482 4.556 0.002 0.000 0.300 320 H C 2.003 177.644 175.328 0.521 0.000 1.087 320 H CA 1.380 57.864 56.048 0.726 0.000 1.319 320 H CB 0.225 30.383 29.762 0.659 0.000 1.379 320 H HN 0.197 nan 8.280 nan 0.000 0.501 321 A N 0.667 123.821 122.820 0.558 0.000 1.930 321 A HA -0.143 4.178 4.320 0.002 0.000 0.217 321 A C 2.227 179.854 177.584 0.072 0.000 1.175 321 A CA 1.446 53.651 52.037 0.280 0.000 0.627 321 A CB -0.386 18.734 19.000 0.199 0.000 0.815 321 A HN 0.409 nan 8.150 nan 0.000 0.443 322 K N -1.565 118.816 120.400 -0.032 0.000 2.025 322 K HA -0.172 4.149 4.320 0.002 0.000 0.207 322 K C 1.679 177.935 176.600 -0.574 0.000 1.049 322 K CA 1.786 57.837 56.287 -0.393 0.000 0.933 322 K CB -0.210 31.906 32.500 -0.640 0.000 0.714 322 K HN 0.698 nan 8.250 nan 0.000 0.438 323 W N -1.101 120.060 121.300 -0.231 0.000 2.699 323 W HA 0.180 4.841 4.660 0.002 0.000 0.265 323 W C 0.198 176.271 176.519 -0.744 0.000 1.210 323 W CA -0.596 56.386 57.345 -0.604 0.000 1.414 323 W CB 0.477 29.353 29.460 -0.973 0.000 1.043 323 W HN -0.133 nan 8.180 nan 0.000 0.599 324 F N 1.415 121.600 119.950 0.392 0.000 2.530 324 F HA 0.337 4.866 4.527 0.003 0.000 0.318 324 F C -1.677 174.269 175.800 0.243 0.000 1.356 324 F CA -2.868 55.328 58.000 0.327 0.000 1.135 324 F CB -0.099 39.156 39.000 0.424 0.000 1.315 324 F HN -0.254 nan 8.300 nan 0.000 0.549 325 P HA -0.118 nan 4.420 nan 0.000 0.226 325 P C 1.067 178.433 177.300 0.110 0.000 1.153 325 P CA 1.112 64.292 63.100 0.132 0.000 0.777 325 P CB 0.267 31.997 31.700 0.050 0.000 0.794 326 R N -1.155 119.423 120.500 0.131 0.000 2.310 326 R HA 0.105 4.446 4.340 0.002 0.000 0.202 326 R C 0.783 177.119 176.300 0.060 0.000 0.933 326 R CA -0.270 55.876 56.100 0.077 0.000 1.054 326 R CB -0.669 29.670 30.300 0.066 0.000 0.985 326 R HN 0.154 nan 8.270 nan 0.000 0.489 327 C N 2.385 121.754 119.300 0.115 0.000 2.517 327 C HA -0.011 4.450 4.460 0.002 0.000 0.403 327 C C 1.866 176.845 174.990 -0.019 0.000 1.467 327 C CA -0.296 58.768 59.018 0.076 0.000 1.542 327 C CB 0.000 27.840 27.740 0.165 0.000 2.482 327 C HN 0.495 nan 8.230 nan 0.000 0.610 328 E N 3.300 123.426 120.200 -0.123 0.000 2.204 328 E HA -0.136 4.216 4.350 0.002 0.000 0.194 328 E C 1.418 177.970 176.600 -0.079 0.000 0.989 328 E CA 1.147 57.384 56.400 -0.271 0.000 0.824 328 E CB -0.228 29.037 29.700 -0.724 0.000 0.756 328 E HN 0.961 nan 8.360 nan 0.000 0.477 329 F N 1.218 121.142 119.950 -0.044 0.000 2.128 329 F HA -0.143 4.385 4.527 0.002 0.000 0.295 329 F C 2.198 178.065 175.800 0.111 0.000 1.100 329 F CA 0.897 58.992 58.000 0.158 0.000 1.260 329 F CB -0.396 38.685 39.000 0.135 0.000 1.009 329 F HN 0.024 nan 8.300 nan 0.000 0.476 330 L N 0.848 122.041 121.223 -0.052 0.000 2.043 330 L HA -0.206 4.135 4.340 0.002 0.000 0.212 330 L C 2.095 178.817 176.870 -0.246 0.000 1.075 330 L CA 2.058 56.789 54.840 -0.181 0.000 0.752 330 L CB -0.877 41.050 42.059 -0.220 0.000 0.891 330 L HN 0.295 nan 8.230 nan 0.000 0.432 331 I N -0.728 119.762 120.570 -0.133 0.000 2.142 331 I HA -0.262 3.910 4.170 0.002 0.000 0.240 331 I C 2.700 178.736 176.117 -0.135 0.000 1.078 331 I CA 1.479 62.713 61.300 -0.110 0.000 1.343 331 I CB -0.324 37.637 38.000 -0.066 0.000 1.046 331 I HN 0.219 nan 8.210 nan 0.000 0.405 332 R N 0.303 120.746 120.500 -0.094 0.000 2.148 332 R HA -0.087 4.254 4.340 0.002 0.000 0.227 332 R C 2.155 178.347 176.300 -0.179 0.000 1.103 332 R CA 1.281 57.346 56.100 -0.058 0.000 0.983 332 R CB 0.020 30.380 30.300 0.100 0.000 0.874 332 R HN 0.203 nan 8.270 nan 0.000 0.451 333 M N -0.307 119.074 119.600 -0.364 0.000 2.216 333 M HA 0.010 4.491 4.480 0.002 0.000 0.264 333 M C 1.315 177.244 176.300 -0.618 0.000 1.080 333 M CA 1.579 56.571 55.300 -0.514 0.000 1.153 333 M CB -0.165 31.980 32.600 -0.758 0.000 1.356 333 M HN -0.061 nan 8.290 nan 0.000 0.432 334 K N -0.389 119.592 120.400 -0.699 0.000 2.367 334 K HA 0.355 4.677 4.320 0.002 0.000 0.195 334 K C 0.610 177.022 176.600 -0.313 0.000 1.060 334 K CA 0.624 56.489 56.287 -0.704 0.000 1.022 334 K CB 0.544 32.391 32.500 -1.089 0.000 0.894 334 K HN 0.424 nan 8.250 nan 0.000 0.540 335 G N 2.010 110.693 108.800 -0.194 0.000 2.716 335 G HA2 -0.257 3.705 3.960 0.002 0.000 0.686 335 G HA3 -0.257 3.705 3.960 0.002 0.000 0.686 335 G C 0.321 175.217 174.900 -0.007 0.000 1.337 335 G CA 0.006 45.056 45.100 -0.083 0.000 0.829 335 G HN 0.103 nan 8.290 nan 0.000 0.599 336 Q N -0.055 119.738 119.800 -0.012 0.000 2.135 336 Q HA -0.067 4.275 4.340 0.002 0.000 0.204 336 Q C 2.451 178.454 176.000 0.005 0.000 0.981 336 Q CA 2.853 58.654 55.803 -0.004 0.000 0.856 336 Q CB -0.190 28.539 28.738 -0.014 0.000 0.902 336 Q HN 0.792 nan 8.270 nan 0.000 0.425 337 E N -1.041 119.166 120.200 0.012 0.000 2.058 337 E HA -0.203 4.149 4.350 0.002 0.000 0.194 337 E C 1.736 178.354 176.600 0.030 0.000 0.997 337 E CA 1.233 57.640 56.400 0.012 0.000 0.801 337 E CB -0.324 29.384 29.700 0.014 0.000 0.746 337 E HN 0.423 nan 8.360 nan 0.000 0.450 338 F N 1.451 121.356 119.950 -0.075 0.000 2.075 338 F HA -0.234 4.295 4.527 0.002 0.000 0.297 338 F C 2.180 177.952 175.800 -0.046 0.000 1.113 338 F CA 1.218 59.175 58.000 -0.071 0.000 1.218 338 F CB -0.383 38.546 39.000 -0.118 0.000 0.984 338 F HN -0.213 nan 8.300 nan 0.000 0.472 339 V N 0.755 120.659 119.914 -0.016 0.000 2.287 339 V HA -0.341 3.781 4.120 0.002 0.000 0.248 339 V C 2.061 178.068 176.094 -0.146 0.000 1.053 339 V CA 2.335 64.580 62.300 -0.091 0.000 1.027 339 V CB -0.873 30.964 31.823 0.024 0.000 0.646 339 V HN 0.290 nan 8.190 nan 0.000 0.447 340 D N -0.635 119.706 120.400 -0.099 0.000 2.178 340 D HA -0.150 4.492 4.640 0.002 0.000 0.201 340 D C 2.247 178.466 176.300 -0.135 0.000 0.980 340 D CA 1.010 54.953 54.000 -0.096 0.000 0.842 340 D CB -0.217 40.545 40.800 -0.063 0.000 0.948 340 D HN 0.435 nan 8.370 nan 0.000 0.472 341 E N 0.503 120.599 120.200 -0.172 0.000 2.028 341 E HA -0.135 4.216 4.350 0.002 0.000 0.191 341 E C 2.133 178.589 176.600 -0.240 0.000 0.988 341 E CA 0.620 56.905 56.400 -0.191 0.000 0.799 341 E CB 0.009 29.599 29.700 -0.182 0.000 0.755 341 E HN 0.172 nan 8.360 nan 0.000 0.447 342 I N 1.496 121.867 120.570 -0.332 0.000 2.226 342 I HA -0.249 3.922 4.170 0.002 0.000 0.245 342 I C 2.465 178.517 176.117 -0.109 0.000 1.100 342 I CA 1.090 62.250 61.300 -0.233 0.000 1.374 342 I CB -1.315 36.480 38.000 -0.342 0.000 1.057 342 I HN 0.189 nan 8.210 nan 0.000 0.413 343 Q N 0.677 120.394 119.800 -0.139 0.000 2.170 343 Q HA -0.103 4.238 4.340 0.002 0.000 0.203 343 Q C 2.322 178.233 176.000 -0.148 0.000 0.976 343 Q CA 1.625 57.359 55.803 -0.114 0.000 0.858 343 Q CB -0.641 28.036 28.738 -0.103 0.000 0.907 343 Q HN 0.598 nan 8.270 nan 0.000 0.433 344 G N 0.397 109.094 108.800 -0.172 0.000 2.421 344 G HA2 -0.197 3.765 3.960 0.002 0.000 0.217 344 G HA3 -0.197 3.765 3.960 0.002 0.000 0.217 344 G C 1.526 176.267 174.900 -0.265 0.000 1.143 344 G CA -0.002 44.983 45.100 -0.191 0.000 0.784 344 G HN 0.222 nan 8.290 nan 0.000 0.541 345 R N -0.806 119.477 120.500 -0.361 0.000 2.148 345 R HA 0.020 4.361 4.340 0.002 0.000 0.223 345 R C -0.038 175.732 176.300 -0.883 0.000 1.088 345 R CA 0.631 56.345 56.100 -0.644 0.000 0.985 345 R CB -0.016 29.790 30.300 -0.823 0.000 0.880 345 R HN 0.494 nan 8.270 nan 0.000 0.451 346 Y N 0.162 120.337 120.300 -0.209 0.000 2.658 346 Y HA 0.283 4.835 4.550 0.002 0.000 0.362 346 Y C -1.853 173.876 175.900 -0.285 0.000 1.017 346 Y CA -2.148 55.811 58.100 -0.235 0.000 1.134 346 Y CB 1.218 39.510 38.460 -0.280 0.000 1.144 346 Y HN -0.025 nan 8.280 nan 0.000 0.655 347 P HA 0.017 nan 4.420 nan 0.000 0.253 347 P C -0.080 176.837 177.300 -0.638 0.000 1.260 347 P CA 1.017 63.829 63.100 -0.481 0.000 0.800 347 P CB 0.357 31.709 31.700 -0.579 0.000 1.162 348 H N -1.063 117.991 119.070 -0.027 0.000 2.924 348 H HA 0.189 4.746 4.556 0.002 0.000 0.229 348 H C 0.996 176.311 175.328 -0.022 0.000 1.345 348 H CA -0.739 55.297 56.048 -0.020 0.000 1.044 348 H CB 0.158 29.913 29.762 -0.011 0.000 2.221 348 H HN -0.079 nan 8.280 nan 0.000 0.574 349 L N 0.814 122.034 121.223 -0.005 0.000 2.083 349 L HA -0.138 4.203 4.340 0.002 0.000 0.209 349 L C 2.286 179.177 176.870 0.035 0.000 1.083 349 L CA 1.252 56.044 54.840 -0.081 0.000 0.752 349 L CB -0.666 41.206 42.059 -0.312 0.000 0.899 349 L HN 0.335 nan 8.230 nan 0.000 0.433 350 L N 0.297 121.556 121.223 0.059 0.000 2.012 350 L HA -0.217 4.124 4.340 0.002 0.000 0.210 350 L C 2.469 179.391 176.870 0.086 0.000 1.073 350 L CA 2.259 57.153 54.840 0.091 0.000 0.748 350 L CB -0.852 41.250 42.059 0.071 0.000 0.891 350 L HN 0.597 nan 8.230 nan 0.000 0.431 351 E N -1.397 118.851 120.200 0.079 0.000 2.418 351 E HA -0.225 4.126 4.350 0.002 0.000 0.197 351 E C 1.932 178.573 176.600 0.067 0.000 1.026 351 E CA 0.772 57.209 56.400 0.061 0.000 0.862 351 E CB -0.304 29.416 29.700 0.034 0.000 0.799 351 E HN 0.733 nan 8.360 nan 0.000 0.518 352 Q N 0.815 120.666 119.800 0.086 0.000 2.008 352 Q HA -0.031 4.311 4.340 0.002 0.000 0.196 352 Q C 2.484 178.546 176.000 0.103 0.000 0.973 352 Q CA 1.476 57.332 55.803 0.088 0.000 0.826 352 Q CB -0.058 28.730 28.738 0.082 0.000 0.894 352 Q HN 0.519 nan 8.270 nan 0.000 0.439 353 L N -0.925 120.387 121.223 0.147 0.000 2.478 353 L HA 0.085 4.427 4.340 0.002 0.000 0.223 353 L C 0.234 177.145 176.870 0.069 0.000 1.140 353 L CA 0.296 55.212 54.840 0.126 0.000 0.842 353 L CB 0.196 42.355 42.059 0.166 0.000 0.953 353 L HN 0.044 nan 8.230 nan 0.000 0.452 354 L N 2.535 123.796 121.223 0.063 0.000 2.598 354 L HA 0.328 4.669 4.340 0.002 0.000 0.241 354 L C 0.565 177.453 176.870 0.030 0.000 1.244 354 L CA 0.494 55.358 54.840 0.040 0.000 1.198 354 L CB -0.616 41.467 42.059 0.039 0.000 1.448 354 L HN 0.673 nan 8.230 nan 0.000 0.406 355 S N 0.000 115.716 115.700 0.026 0.000 2.498 355 S HA 0.000 4.471 4.470 0.002 0.000 0.327 355 S CA 0.000 58.212 58.200 0.020 0.000 1.107 355 S CB 0.000 63.207 63.200 0.012 0.000 0.593 355 S HN 0.000 nan 8.310 nan 0.000 0.517