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 2dgw_1_A DATA FIRST_RESID 284 DATA SEQUENCE GSSGSSGTTC HTVKLRGAPF NVTEKNVMEF LAPLKPVAIR IVRNAHGNKT DATA SEQUENCE GYIFVDFSNE EEVKQALKCN REYMGGRYIE VFREKSGPSS G 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 284 G HA2 0.000 nan 3.960 nan 0.000 0.244 284 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 284 G C 0.000 174.896 174.900 -0.006 0.000 0.946 284 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 285 S N -0.320 115.377 115.700 -0.006 0.000 3.749 285 S HA -0.115 4.351 4.470 -0.005 0.000 0.348 285 S C -0.518 174.079 174.600 -0.006 0.000 1.045 285 S CA 0.133 58.330 58.200 -0.006 0.000 1.051 285 S CB -0.036 63.161 63.200 -0.005 0.000 0.898 285 S HN -0.095 8.211 8.310 -0.007 0.000 0.472 286 S N -0.203 115.492 115.700 -0.007 0.000 2.730 286 S HA 0.143 4.609 4.470 -0.007 0.000 0.284 286 S C -0.739 173.856 174.600 -0.007 0.000 1.153 286 S CA 0.106 58.301 58.200 -0.007 0.000 0.995 286 S CB 0.950 64.144 63.200 -0.009 0.000 1.058 286 S HN -0.371 7.935 8.310 -0.007 0.000 0.552 287 G N 1.278 110.073 108.800 -0.007 0.000 2.194 287 G HA2 -0.084 3.872 3.960 -0.007 0.000 0.178 287 G HA3 -0.084 3.873 3.960 -0.006 0.000 0.178 287 G C -1.480 173.416 174.900 -0.005 0.000 2.173 287 G CA -0.475 44.621 45.100 -0.006 0.000 1.042 287 G HN -0.106 8.179 8.290 -0.008 0.000 0.588 288 S N 3.376 119.073 115.700 -0.006 0.000 2.706 288 S HA 0.160 4.628 4.470 -0.004 0.000 0.270 288 S C -0.439 174.158 174.600 -0.006 0.000 1.163 288 S CA -0.193 58.004 58.200 -0.005 0.000 1.042 288 S CB 2.272 65.468 63.200 -0.005 0.000 1.079 288 S HN -0.137 8.168 8.310 -0.008 0.000 0.474 289 S N 4.910 120.608 115.700 -0.003 0.000 2.573 289 S HA -0.076 4.391 4.470 -0.004 0.000 0.297 289 S C 0.503 175.100 174.600 -0.005 0.000 1.280 289 S CA 0.729 58.927 58.200 -0.003 0.000 1.061 289 S CB 0.610 63.811 63.200 0.001 0.000 0.812 289 S HN 0.177 8.486 8.310 -0.002 0.000 0.500 290 G N 4.319 113.114 108.800 -0.009 0.000 2.513 290 G HA2 0.105 4.060 3.960 -0.009 0.000 0.282 290 G HA3 0.105 4.056 3.960 -0.016 0.000 0.282 290 G C -1.542 173.344 174.900 -0.023 0.000 1.397 290 G CA -0.222 44.870 45.100 -0.013 0.000 1.291 290 G HN -0.154 8.130 8.290 -0.009 0.000 0.596 291 T N 2.038 116.579 114.554 -0.021 0.000 2.723 291 T HA -0.183 4.149 4.350 -0.030 0.000 0.260 291 T C 0.242 174.890 174.700 -0.086 0.000 1.019 291 T CA 1.696 63.771 62.100 -0.043 0.000 1.155 291 T CB 0.210 69.059 68.868 -0.031 0.000 1.024 291 T HN -0.072 8.162 8.240 -0.011 0.000 0.491 292 T N 2.052 116.535 114.554 -0.118 0.000 2.944 292 T HA 0.147 4.435 4.350 -0.103 0.000 0.284 292 T C -0.423 174.125 174.700 -0.253 0.000 1.010 292 T CA -1.752 60.269 62.100 -0.132 0.000 1.025 292 T CB 1.989 70.811 68.868 -0.077 0.000 1.079 292 T HN -0.077 8.103 8.240 -0.101 0.000 0.516 293 C N 3.951 123.147 119.300 -0.173 0.000 2.667 293 C HA -0.081 4.227 4.460 -0.254 0.000 0.385 293 C C -0.043 174.884 174.990 -0.105 0.000 1.299 293 C CA 0.819 59.737 59.018 -0.166 0.000 1.554 293 C CB -0.972 26.736 27.740 -0.054 0.000 2.275 293 C HN 0.385 8.549 8.230 -0.110 0.000 0.588 294 H N 5.626 124.744 119.070 0.079 0.000 3.193 294 H HA -0.266 4.340 4.556 0.084 0.000 0.306 294 H C -0.782 174.637 175.328 0.152 0.000 0.960 294 H CA 1.366 57.475 56.048 0.103 0.000 1.375 294 H CB -0.172 29.649 29.762 0.099 0.000 1.321 294 H HN 0.008 7.752 8.280 -0.893 0.000 0.578 295 T N 2.746 117.455 114.554 0.259 0.000 2.912 295 T HA 0.566 5.219 4.350 0.299 -0.124 0.299 295 T C -1.663 173.203 174.700 0.277 0.000 1.052 295 T CA -0.513 61.742 62.100 0.258 0.000 0.996 295 T CB 2.779 71.756 68.868 0.181 0.000 1.070 295 T HN 0.183 8.566 8.240 0.238 0.000 0.465 296 V N 0.124 120.227 119.914 0.315 0.000 2.815 296 V HA 0.846 5.238 4.120 0.246 -0.124 0.314 296 V C -2.429 173.818 176.094 0.255 0.000 1.064 296 V CA -3.242 59.223 62.300 0.275 0.000 0.952 296 V CB 2.610 34.600 31.823 0.278 0.000 1.020 296 V HN 0.999 9.394 8.190 0.342 0.000 0.439 297 K N 2.801 123.327 120.400 0.210 0.000 2.270 297 K HA 0.613 5.117 4.320 0.019 -0.173 0.255 297 K C -1.841 174.788 176.600 0.048 0.000 0.936 297 K CA -1.793 54.566 56.287 0.120 0.000 0.809 297 K CB 3.450 36.071 32.500 0.202 0.000 1.131 297 K HN 0.478 8.862 8.250 0.222 0.000 0.427 298 L N 3.888 125.068 121.223 -0.070 0.000 2.381 298 L HA 0.428 4.650 4.340 -0.196 0.000 0.274 298 L C -1.550 175.188 176.870 -0.219 0.000 0.988 298 L CA -0.750 53.975 54.840 -0.192 0.000 0.824 298 L CB 2.955 44.817 42.059 -0.328 0.000 1.263 298 L HN 0.054 8.211 8.230 -0.122 0.000 0.410 299 R N 1.530 121.876 120.500 -0.257 0.000 2.867 299 R HA 0.357 4.474 4.340 -0.451 -0.047 0.268 299 R C -0.406 175.652 176.300 -0.403 0.000 1.014 299 R CA -1.675 54.193 56.100 -0.387 0.000 0.946 299 R CB 2.738 32.762 30.300 -0.460 0.000 1.208 299 R HN -0.093 8.035 8.270 -0.237 0.000 0.477 300 G N -2.049 106.454 108.800 -0.495 0.000 2.140 300 G HA2 -0.299 3.240 3.960 -0.701 0.000 0.211 300 G HA3 -0.299 3.461 3.960 -0.742 -0.245 0.211 300 G C -1.866 172.737 174.900 -0.495 0.000 1.013 300 G CA 0.005 44.732 45.100 -0.622 0.000 0.705 300 G HN 0.365 8.346 8.290 -0.516 0.000 0.508 301 A N -0.625 121.948 122.820 -0.412 0.000 2.303 301 A HA 0.466 4.598 4.320 -0.313 0.000 0.317 301 A C -1.785 175.574 177.584 -0.375 0.000 1.149 301 A CA -2.718 49.116 52.037 -0.339 0.000 0.822 301 A CB 0.655 19.486 19.000 -0.281 0.000 1.131 301 A HN -0.337 7.568 8.150 -0.408 0.000 0.493 302 P HA 0.038 4.063 4.420 -0.658 0.000 0.296 302 P C -0.532 176.519 177.300 -0.416 0.000 1.295 302 P CA -0.583 62.250 63.100 -0.445 0.000 0.754 302 P CB 0.782 32.341 31.700 -0.236 0.000 1.311 303 F N -4.336 115.586 119.950 -0.047 0.000 2.754 303 F HA 0.023 4.528 4.527 -0.037 0.000 0.297 303 F C 0.337 176.121 175.800 -0.026 0.000 1.122 303 F CA 0.787 58.767 58.000 -0.034 0.000 1.400 303 F CB -0.168 38.818 39.000 -0.023 0.000 1.117 303 F HN -0.045 8.094 8.300 -0.267 0.000 0.587 304 N N -0.921 117.840 118.700 0.102 0.000 2.320 304 N HA 0.057 4.842 4.740 0.076 0.000 0.237 304 N C -0.969 174.552 175.510 0.018 0.000 1.129 304 N CA -0.377 52.710 53.050 0.061 0.000 0.854 304 N CB -0.634 37.884 38.487 0.052 0.000 1.083 304 N HN -0.067 8.297 8.380 0.045 0.043 0.504 305 V N 1.030 120.942 119.914 -0.003 0.000 2.567 305 V HA 0.065 4.323 4.120 -0.026 -0.154 0.289 305 V C -1.153 174.934 176.094 -0.012 0.000 1.049 305 V CA -0.996 61.286 62.300 -0.029 0.000 0.969 305 V CB 1.217 32.992 31.823 -0.079 0.000 0.995 305 V HN -0.609 7.492 8.190 0.006 0.093 0.471 306 T N 5.263 119.810 114.554 -0.012 0.000 2.716 306 T HA 0.317 4.666 4.350 -0.002 0.000 0.286 306 T C 0.340 175.035 174.700 -0.008 0.000 1.052 306 T CA -2.063 60.035 62.100 -0.004 0.000 1.024 306 T CB 2.500 71.372 68.868 0.006 0.000 1.349 306 T HN -0.039 8.420 8.240 -0.015 -0.228 0.525 307 E N 0.511 120.710 120.200 -0.002 0.000 2.118 307 E HA -0.422 3.923 4.350 -0.009 0.000 0.195 307 E C 2.017 178.621 176.600 0.006 0.000 0.992 307 E CA 4.209 60.608 56.400 -0.003 0.000 0.804 307 E CB -0.234 29.466 29.700 -0.001 0.000 0.741 307 E HN 0.463 8.824 8.360 0.001 0.000 0.458 308 K N -1.223 119.184 120.400 0.011 0.000 1.991 308 K HA -0.369 3.965 4.320 0.023 0.000 0.212 308 K C 2.048 178.669 176.600 0.035 0.000 1.049 308 K CA 3.247 59.547 56.287 0.022 0.000 0.932 308 K CB -0.256 32.256 32.500 0.020 0.000 0.717 308 K HN -0.193 8.046 8.250 0.009 0.017 0.441 309 N N -0.475 118.241 118.700 0.028 0.000 2.060 309 N HA -0.389 4.387 4.740 0.060 0.000 0.195 309 N C 2.472 178.026 175.510 0.074 0.000 1.028 309 N CA 3.424 56.500 53.050 0.043 0.000 0.861 309 N CB -0.258 38.234 38.487 0.009 0.000 1.029 309 N HN -0.524 7.866 8.380 0.016 0.000 0.428 310 V N 0.979 120.909 119.914 0.027 0.000 2.332 310 V HA -0.487 3.624 4.120 -0.014 0.000 0.248 310 V C 2.053 178.228 176.094 0.135 0.000 1.055 310 V CA 4.392 66.712 62.300 0.034 0.000 1.038 310 V CB -0.437 31.372 31.823 -0.022 0.000 0.651 310 V HN -0.552 7.636 8.190 -0.000 0.001 0.450 311 M N -0.154 119.500 119.600 0.090 0.000 2.065 311 M HA -0.488 4.054 4.480 0.102 0.000 0.259 311 M C 2.580 178.953 176.300 0.122 0.000 1.069 311 M CA 3.409 58.766 55.300 0.095 0.000 1.110 311 M CB -1.022 31.610 32.600 0.053 0.000 1.328 311 M HN -0.143 8.099 8.290 0.056 0.081 0.405 312 E N -1.808 118.458 120.200 0.110 0.000 2.204 312 E HA -0.309 4.082 4.350 0.069 0.000 0.195 312 E C 2.159 178.832 176.600 0.122 0.000 0.990 312 E CA 2.677 59.134 56.400 0.095 0.000 0.821 312 E CB -0.118 29.628 29.700 0.076 0.000 0.750 312 E HN -0.393 8.024 8.360 0.095 0.000 0.477 313 F N -0.528 119.433 119.950 0.018 0.000 2.187 313 F HA -0.182 4.352 4.527 0.011 0.000 0.295 313 F C 0.434 176.251 175.800 0.028 0.000 1.091 313 F CA 2.477 60.485 58.000 0.014 0.000 1.308 313 F CB 0.560 39.559 39.000 -0.002 0.000 1.030 313 F HN -0.371 7.978 8.300 0.293 0.127 0.487 314 L N -4.279 117.169 121.223 0.376 0.000 2.270 314 L HA -0.085 4.406 4.340 0.251 0.000 0.210 314 L C 0.527 177.477 176.870 0.133 0.000 1.104 314 L CA 0.773 55.787 54.840 0.289 0.000 0.804 314 L CB 0.431 42.734 42.059 0.406 0.000 0.937 314 L HN -0.073 8.287 8.230 0.393 0.106 0.450 315 A N 0.031 122.915 122.820 0.106 0.000 2.552 315 A HA -0.059 4.614 4.320 0.092 -0.297 0.241 315 A C -0.843 176.746 177.584 0.008 0.000 1.103 315 A CA -0.371 51.704 52.037 0.063 0.000 0.789 315 A CB -1.129 17.900 19.000 0.048 0.000 1.050 315 A HN -0.170 7.929 8.150 0.128 0.128 0.515 316 P HA -0.012 4.426 4.420 0.031 0.000 0.239 316 P C -0.664 176.672 177.300 0.060 0.000 1.184 316 P CA 0.485 63.602 63.100 0.028 0.000 0.760 316 P CB 0.044 31.751 31.700 0.012 0.000 0.884 317 L N -2.385 118.885 121.223 0.079 0.000 2.503 317 L HA -0.274 4.132 4.340 0.110 0.000 0.287 317 L C 0.056 177.063 176.870 0.229 0.000 1.252 317 L CA 0.804 55.734 54.840 0.150 0.000 0.835 317 L CB 0.085 42.230 42.059 0.144 0.000 1.099 317 L HN -0.848 7.323 8.230 0.052 0.091 0.516 318 K N 1.331 121.901 120.400 0.282 0.000 2.616 318 K HA 0.547 4.948 4.320 0.134 0.000 0.241 318 K C -2.191 174.494 176.600 0.143 0.000 0.961 318 K CA -3.267 53.128 56.287 0.180 0.000 0.942 318 K CB 2.065 34.625 32.500 0.101 0.000 1.153 318 K HN 0.298 9.220 8.250 0.300 -0.492 0.452 319 P HA 0.041 3.619 4.420 -1.453 -0.030 0.282 319 P C -1.222 175.871 177.300 -0.345 0.000 1.286 319 P CA -0.473 62.110 63.100 -0.862 0.000 0.777 319 P CB 0.909 31.932 31.700 -1.129 0.000 1.184 320 V N -2.087 117.629 119.914 -0.330 0.000 2.922 320 V HA -0.013 4.053 4.120 -0.089 0.000 0.242 320 V C -0.075 175.949 176.094 -0.116 0.000 1.094 320 V CA 1.028 63.245 62.300 -0.138 0.000 1.106 320 V CB 0.649 32.431 31.823 -0.070 0.000 0.799 320 V HN 0.382 8.161 8.190 -0.490 0.117 0.474 321 A N -1.003 121.730 122.820 -0.145 0.000 2.491 321 A HA 0.275 4.552 4.320 -0.072 0.000 0.293 321 A C -2.480 175.054 177.584 -0.082 0.000 1.047 321 A CA -0.273 51.712 52.037 -0.086 0.000 0.735 321 A CB 2.102 21.074 19.000 -0.046 0.000 1.281 321 A HN -0.699 7.322 8.150 -0.214 0.000 0.398 322 I N 3.448 123.986 120.570 -0.053 0.000 2.347 322 I HA 0.175 4.438 4.170 -0.024 -0.108 0.283 322 I C -0.898 175.230 176.117 0.017 0.000 1.058 322 I CA -0.530 60.755 61.300 -0.025 0.000 1.202 322 I CB 0.597 38.577 38.000 -0.033 0.000 1.386 322 I HN 0.388 8.570 8.210 -0.047 0.000 0.475 323 R N 7.786 128.325 120.500 0.065 0.000 2.202 323 R HA 0.204 4.582 4.340 0.063 0.000 0.334 323 R C -1.635 174.740 176.300 0.124 0.000 1.036 323 R CA -1.198 54.962 56.100 0.100 0.000 0.878 323 R CB 1.333 31.713 30.300 0.134 0.000 1.067 323 R HN 0.763 9.084 8.270 0.085 0.000 0.457 324 I N 4.931 125.548 120.570 0.077 0.000 2.352 324 I HA -0.155 4.029 4.170 0.024 0.000 0.290 324 I C -0.529 175.642 176.117 0.089 0.000 1.036 324 I CA -0.302 61.031 61.300 0.053 0.000 1.336 324 I CB 0.563 38.580 38.000 0.027 0.000 1.407 324 I HN 0.403 8.649 8.210 0.060 0.000 0.497 325 V N 9.328 129.289 119.914 0.078 0.000 2.420 325 V HA -0.199 4.037 4.120 0.194 0.000 0.274 325 V C -0.513 175.635 176.094 0.090 0.000 1.003 325 V CA 0.177 62.547 62.300 0.116 0.000 1.092 325 V CB -1.030 30.826 31.823 0.054 0.000 1.002 325 V HN -0.031 8.165 8.190 0.010 0.000 0.473 326 R N 7.541 128.090 120.500 0.083 0.000 2.230 326 R HA 0.113 4.492 4.340 0.066 0.000 0.337 326 R C -0.260 176.067 176.300 0.045 0.000 1.063 326 R CA -1.792 54.345 56.100 0.061 0.000 0.935 326 R CB -0.741 29.588 30.300 0.049 0.000 1.121 326 R HN 0.074 8.401 8.270 0.094 0.000 0.486 327 N N 6.214 124.942 118.700 0.047 0.000 2.174 327 N HA -0.187 4.558 4.740 0.008 0.000 0.215 327 N C 0.662 176.143 175.510 -0.049 0.000 1.322 327 N CA 0.781 53.836 53.050 0.009 0.000 0.880 327 N CB 0.573 39.076 38.487 0.028 0.000 1.090 327 N HN -0.225 8.196 8.380 0.068 0.000 0.436 328 A N -1.037 121.691 122.820 -0.153 0.000 1.869 328 A HA -0.269 3.967 4.320 -0.140 0.000 0.218 328 A C 1.391 178.852 177.584 -0.205 0.000 1.203 328 A CA 2.718 54.606 52.037 -0.249 0.000 0.638 328 A CB -0.470 18.256 19.000 -0.457 0.000 0.831 328 A HN 0.468 8.525 8.150 -0.156 0.000 0.450 329 H N -1.809 117.272 119.070 0.019 0.000 2.770 329 H HA -0.032 4.529 4.556 0.008 0.000 0.315 329 H C -0.569 174.767 175.328 0.013 0.000 1.127 329 H CA -1.286 54.768 56.048 0.011 0.000 1.155 329 H CB -1.497 28.269 29.762 0.005 0.000 1.397 329 H HN -0.164 7.816 8.280 -0.504 -0.002 0.538 330 G N 1.323 110.167 108.800 0.074 0.000 2.222 330 G HA2 -0.466 3.574 3.960 0.047 0.000 0.234 330 G HA3 -0.466 3.528 3.960 0.056 0.000 0.234 330 G C -1.260 173.682 174.900 0.070 0.000 0.698 330 G CA 0.846 45.983 45.100 0.061 0.000 1.094 330 G HN -0.147 7.915 8.290 0.030 0.247 0.316 331 N N 1.482 120.228 118.700 0.075 0.000 2.452 331 N HA 0.037 4.829 4.740 0.087 0.000 0.277 331 N C -1.479 174.099 175.510 0.113 0.000 1.078 331 N CA -0.521 52.587 53.050 0.096 0.000 0.947 331 N CB 3.063 41.612 38.487 0.105 0.000 1.655 331 N HN -0.434 8.109 8.380 0.067 -0.123 0.490 332 K N 6.381 126.862 120.400 0.136 0.000 2.228 332 K HA 0.063 4.597 4.320 0.079 -0.167 0.284 332 K C 0.242 176.899 176.600 0.095 0.000 1.088 332 K CA 0.496 56.844 56.287 0.102 0.000 0.941 332 K CB -0.330 32.217 32.500 0.077 0.000 1.158 332 K HN 0.341 8.686 8.250 0.159 0.000 0.438 333 T N 5.446 120.054 114.554 0.090 0.000 3.598 333 T HA 0.047 4.421 4.350 0.040 0.000 0.343 333 T C 0.495 175.137 174.700 -0.097 0.000 1.697 333 T CA -1.674 60.459 62.100 0.056 0.000 1.247 333 T CB -1.128 67.823 68.868 0.139 0.000 1.210 333 T HN -0.202 8.107 8.240 0.114 0.000 0.820 334 G N 5.828 114.484 108.800 -0.239 0.000 2.247 334 G HA2 -0.432 3.302 3.960 -0.377 0.000 0.265 334 G HA3 -0.432 3.239 3.960 -0.528 -0.028 0.265 334 G C -2.142 172.357 174.900 -0.669 0.000 0.861 334 G CA 1.387 46.220 45.100 -0.445 0.000 1.289 334 G HN -0.341 7.791 8.290 -0.198 0.040 0.403 335 Y N -1.735 118.453 120.300 -0.186 0.000 2.294 335 Y HA 0.188 4.722 4.550 -0.278 -0.151 0.316 335 Y C -1.897 173.812 175.900 -0.319 0.000 1.265 335 Y CA -1.749 56.191 58.100 -0.267 0.000 1.149 335 Y CB 2.217 40.527 38.460 -0.250 0.000 1.293 335 Y HN -0.657 7.533 8.280 -0.150 0.000 0.416 336 I N 1.087 121.524 120.570 -0.221 0.000 2.571 336 I HA 0.243 4.410 4.170 -0.152 -0.089 0.286 336 I C -1.729 174.247 176.117 -0.235 0.000 1.134 336 I CA -0.365 60.812 61.300 -0.205 0.000 1.052 336 I CB 3.757 41.675 38.000 -0.137 0.000 1.237 336 I HN 0.451 8.534 8.210 -0.211 0.000 0.435 337 F N 7.533 127.510 119.950 0.045 0.000 2.424 337 F HA 0.370 5.098 4.527 0.070 -0.159 0.356 337 F C -0.765 175.048 175.800 0.021 0.000 1.110 337 F CA -1.025 57.001 58.000 0.043 0.000 1.161 337 F CB 0.854 39.869 39.000 0.025 0.000 1.115 337 F HN 0.857 9.170 8.300 0.023 0.000 0.507 338 V N 4.348 124.389 119.914 0.211 0.000 2.540 338 V HA 0.525 4.832 4.120 0.021 -0.175 0.302 338 V C -1.319 174.829 176.094 0.090 0.000 1.035 338 V CA -0.987 61.361 62.300 0.081 0.000 0.873 338 V CB 3.064 34.920 31.823 0.054 0.000 0.992 338 V HN 0.761 9.106 8.190 0.258 0.000 0.428 339 D N 4.715 125.077 120.400 -0.062 0.000 2.326 339 D HA 0.579 5.328 4.640 0.182 0.000 0.248 339 D C -0.811 175.350 176.300 -0.233 0.000 1.001 339 D CA -1.033 52.968 54.000 0.003 0.000 0.961 339 D CB 3.938 44.744 40.800 0.011 0.000 1.183 339 D HN 0.082 8.376 8.370 -0.127 0.000 0.502 340 F N -1.607 118.400 119.950 0.095 0.000 2.650 340 F HA 0.249 4.818 4.527 0.069 0.000 0.320 340 F C -0.993 174.864 175.800 0.095 0.000 1.091 340 F CA -0.717 57.336 58.000 0.087 0.000 0.962 340 F CB 3.876 42.927 39.000 0.085 0.000 1.363 340 F HN -0.563 7.928 8.300 0.319 0.000 0.482 341 S N 0.206 116.082 115.700 0.293 0.000 2.339 341 S HA -0.163 4.397 4.470 0.150 0.000 0.213 341 S C -0.069 174.654 174.600 0.206 0.000 1.033 341 S CA 1.673 59.986 58.200 0.189 0.000 0.950 341 S CB 0.752 64.031 63.200 0.132 0.000 0.893 341 S HN 0.563 9.084 8.310 0.352 0.000 0.492 342 N N -0.113 118.693 118.700 0.177 0.000 2.492 342 N HA 0.020 4.848 4.740 0.145 0.000 0.289 342 N C 0.365 175.888 175.510 0.021 0.000 1.133 342 N CA -1.074 52.043 53.050 0.113 0.000 0.961 342 N CB 1.424 39.944 38.487 0.055 0.000 1.186 342 N HN -0.411 8.078 8.380 0.182 0.000 0.493 343 E N 1.427 121.547 120.200 -0.134 0.000 2.070 343 E HA -0.516 3.210 4.350 -1.039 0.000 0.197 343 E C 1.664 178.064 176.600 -0.334 0.000 1.004 343 E CA 3.800 59.849 56.400 -0.585 0.000 0.805 343 E CB 0.052 29.372 29.700 -0.633 0.000 0.744 343 E HN 0.699 9.049 8.360 -0.017 0.000 0.451 344 E N -1.020 119.065 120.200 -0.192 0.000 2.055 344 E HA -0.402 3.857 4.350 -0.152 0.000 0.209 344 E C 2.334 178.805 176.600 -0.216 0.000 1.036 344 E CA 3.184 59.490 56.400 -0.158 0.000 0.849 344 E CB -0.741 28.904 29.700 -0.091 0.000 0.767 344 E HN 0.140 8.416 8.360 -0.139 0.000 0.461 345 E N -2.021 118.047 120.200 -0.219 0.000 2.136 345 E HA -0.366 3.816 4.350 -0.280 0.000 0.208 345 E C 2.678 178.840 176.600 -0.730 0.000 1.035 345 E CA 3.129 59.292 56.400 -0.395 0.000 0.838 345 E CB -0.306 29.232 29.700 -0.269 0.000 0.748 345 E HN -0.288 8.331 8.360 -0.132 -0.338 0.459 346 V N -0.097 119.430 119.914 -0.645 0.000 2.270 346 V HA -0.483 3.180 4.120 -0.763 0.000 0.245 346 V C 1.541 177.455 176.094 -0.300 0.000 1.043 346 V CA 3.870 65.860 62.300 -0.516 0.000 1.014 346 V CB -0.115 31.570 31.823 -0.230 0.000 0.645 346 V HN -0.385 7.444 8.190 -0.451 0.090 0.447 347 K N -1.147 119.106 120.400 -0.244 0.000 2.113 347 K HA -0.447 3.801 4.320 -0.119 0.000 0.208 347 K C 2.974 179.490 176.600 -0.141 0.000 1.047 347 K CA 3.459 59.651 56.287 -0.158 0.000 0.928 347 K CB -0.363 32.052 32.500 -0.142 0.000 0.716 347 K HN -0.051 7.925 8.250 -0.279 0.107 0.446 348 Q N -2.587 117.108 119.800 -0.176 0.000 2.172 348 Q HA -0.203 4.073 4.340 -0.108 0.000 0.200 348 Q C 1.935 177.850 176.000 -0.141 0.000 0.964 348 Q CA 2.413 58.130 55.803 -0.142 0.000 0.855 348 Q CB 0.107 28.761 28.738 -0.140 0.000 0.918 348 Q HN 0.175 8.303 8.270 -0.219 0.011 0.444 349 A N -0.365 122.338 122.820 -0.195 0.000 1.940 349 A HA -0.216 4.051 4.320 -0.088 0.000 0.219 349 A C 1.797 179.351 177.584 -0.050 0.000 1.176 349 A CA 2.616 54.580 52.037 -0.122 0.000 0.631 349 A CB -0.768 18.135 19.000 -0.162 0.000 0.814 349 A HN -0.735 7.104 8.150 -0.285 0.140 0.446 350 L N -4.451 116.735 121.223 -0.060 0.000 2.093 350 L HA -0.299 4.027 4.340 -0.024 0.000 0.208 350 L C 1.308 178.148 176.870 -0.049 0.000 1.085 350 L CA 1.817 56.635 54.840 -0.037 0.000 0.755 350 L CB -0.269 41.774 42.059 -0.026 0.000 0.904 350 L HN -0.754 7.407 8.230 -0.088 0.017 0.435 351 K N -2.751 117.611 120.400 -0.062 0.000 2.034 351 K HA -0.329 3.961 4.320 -0.051 0.000 0.214 351 K C 0.911 177.466 176.600 -0.076 0.000 1.051 351 K CA 2.466 58.715 56.287 -0.063 0.000 0.931 351 K CB -0.320 32.138 32.500 -0.070 0.000 0.715 351 K HN -0.682 7.409 8.250 -0.071 0.117 0.446 352 C N -1.926 117.310 119.300 -0.107 0.000 3.155 352 C HA -0.132 4.292 4.460 -0.158 -0.058 0.476 352 C C -0.881 174.037 174.990 -0.119 0.000 1.027 352 C CA -0.274 58.641 59.018 -0.170 0.000 1.093 352 C CB -3.142 24.403 27.740 -0.326 0.000 1.497 352 C HN -0.213 7.955 8.230 -0.103 0.000 0.586 353 N N 1.080 119.736 118.700 -0.074 0.000 2.443 353 N HA 0.027 4.741 4.740 -0.043 0.000 0.293 353 N C -0.426 175.064 175.510 -0.033 0.000 1.159 353 N CA -1.160 51.859 53.050 -0.051 0.000 0.904 353 N CB 2.024 40.479 38.487 -0.053 0.000 1.214 353 N HN 0.048 8.343 8.380 -0.069 0.044 0.513 354 R N -3.699 116.775 120.500 -0.043 0.000 3.333 354 R HA -0.382 3.889 4.340 -0.114 0.000 0.256 354 R C -1.327 174.966 176.300 -0.012 0.000 1.010 354 R CA 1.348 57.420 56.100 -0.046 0.000 0.680 354 R CB -2.405 27.908 30.300 0.021 0.000 1.102 354 R HN 0.406 8.637 8.270 -0.065 0.000 0.440 355 E N -2.980 117.191 120.200 -0.049 0.000 2.267 355 E HA 0.156 4.655 4.350 0.248 0.000 0.258 355 E C -1.537 175.012 176.600 -0.085 0.000 1.074 355 E CA -1.909 54.534 56.400 0.071 0.000 0.915 355 E CB 2.161 31.852 29.700 -0.014 0.000 1.186 355 E HN -0.315 8.029 8.360 -0.026 0.000 0.439 356 Y N -2.276 118.079 120.300 0.092 0.000 2.331 356 Y HA 0.432 5.181 4.550 0.102 -0.138 0.326 356 Y C -0.234 175.718 175.900 0.087 0.000 1.020 356 Y CA -0.974 57.179 58.100 0.088 0.000 1.136 356 Y CB 1.511 40.003 38.460 0.054 0.000 1.157 356 Y HN 0.135 8.644 8.280 0.382 0.000 0.444 357 M N 0.648 120.363 119.600 0.192 0.000 2.484 357 M HA 0.433 4.996 4.480 0.138 0.000 0.289 357 M C 0.396 176.728 176.300 0.054 0.000 1.206 357 M CA 0.008 55.394 55.300 0.144 0.000 0.892 357 M CB 3.230 35.965 32.600 0.224 0.000 1.712 357 M HN -0.089 8.275 8.290 0.124 0.000 0.462 358 G N 2.091 110.915 108.800 0.039 0.000 2.779 358 G HA2 -0.445 3.518 3.960 0.005 0.000 0.230 358 G HA3 -0.445 3.494 3.960 -0.035 0.000 0.230 358 G C 0.225 175.122 174.900 -0.005 0.000 1.243 358 G CA 0.373 45.472 45.100 -0.002 0.000 0.769 358 G HN 0.625 8.949 8.290 0.056 0.000 0.516 359 G N 1.268 110.068 108.800 -0.000 0.000 2.542 359 G HA2 -0.134 3.855 3.960 0.047 0.000 0.223 359 G HA3 -0.134 3.822 3.960 -0.008 0.000 0.223 359 G C -1.478 173.411 174.900 -0.018 0.000 1.041 359 G CA -0.362 44.743 45.100 0.008 0.000 0.928 359 G HN -0.005 8.175 8.290 0.004 0.113 0.558 360 R N -1.738 118.744 120.500 -0.029 0.000 2.690 360 R HA 0.230 4.553 4.340 -0.028 0.000 0.269 360 R C -2.284 173.927 176.300 -0.148 0.000 1.037 360 R CA -0.988 55.046 56.100 -0.110 0.000 0.877 360 R CB 3.681 33.816 30.300 -0.275 0.000 1.255 360 R HN -0.741 7.529 8.270 -0.001 0.000 0.467 361 Y N -0.025 120.177 120.300 -0.162 0.000 2.442 361 Y HA 0.135 4.301 4.550 -0.640 0.000 0.330 361 Y C -1.503 174.229 175.900 -0.280 0.000 1.129 361 Y CA -1.229 56.660 58.100 -0.352 0.000 1.365 361 Y CB 0.329 38.617 38.460 -0.288 0.000 1.233 361 Y HN 0.199 8.424 8.280 -0.091 0.000 0.529 362 I N 3.502 123.992 120.570 -0.133 0.000 2.493 362 I HA 0.788 5.028 4.170 -0.260 -0.226 0.298 362 I C -0.669 175.426 176.117 -0.037 0.000 0.998 362 I CA -2.307 58.912 61.300 -0.136 0.000 1.137 362 I CB 2.090 40.014 38.000 -0.127 0.000 1.310 362 I HN -0.308 7.766 8.210 -0.226 0.000 0.445 363 E N 5.437 125.561 120.200 -0.126 0.000 2.255 363 E HA 0.319 4.503 4.350 -0.278 0.000 0.256 363 E C -1.611 174.545 176.600 -0.739 0.000 0.887 363 E CA -1.818 54.382 56.400 -0.333 0.000 0.782 363 E CB 2.398 32.029 29.700 -0.115 0.000 1.214 363 E HN -0.040 8.216 8.360 -0.173 0.000 0.417 364 V N 4.226 123.745 119.914 -0.659 0.000 2.607 364 V HA 0.512 4.617 4.120 -0.365 -0.204 0.289 364 V C -0.216 175.382 176.094 -0.825 0.000 1.053 364 V CA -0.220 61.772 62.300 -0.514 0.000 0.996 364 V CB 0.934 32.689 31.823 -0.113 0.000 0.995 364 V HN 0.303 8.230 8.190 -0.439 0.000 0.476 365 F N 5.127 125.125 119.950 0.079 0.000 2.591 365 F HA 0.270 4.838 4.527 0.068 0.000 0.309 365 F C -1.419 174.438 175.800 0.094 0.000 1.098 365 F CA -1.503 56.545 58.000 0.079 0.000 0.937 365 F CB 4.233 43.283 39.000 0.083 0.000 1.250 365 F HN 0.255 8.549 8.300 -0.010 0.000 0.447 366 R N 2.892 123.552 120.500 0.267 0.000 2.210 366 R HA 0.072 4.524 4.340 0.187 0.000 0.338 366 R C -0.473 175.941 176.300 0.191 0.000 1.062 366 R CA -0.175 56.040 56.100 0.192 0.000 0.902 366 R CB 0.595 30.976 30.300 0.135 0.000 1.050 366 R HN 0.503 8.941 8.270 0.279 0.000 0.461 367 E N 8.331 128.650 120.200 0.199 0.000 2.003 367 E HA 0.002 4.446 4.350 0.157 0.000 0.279 367 E C -0.499 176.176 176.600 0.125 0.000 1.132 367 E CA -0.519 55.983 56.400 0.170 0.000 0.888 367 E CB -0.158 29.666 29.700 0.207 0.000 1.056 367 E HN -0.109 8.382 8.360 0.218 0.000 0.399 368 K N 5.123 125.581 120.400 0.097 0.000 2.020 368 K HA -0.445 3.928 4.320 0.089 0.000 0.212 368 K C 1.302 177.933 176.600 0.051 0.000 1.050 368 K CA 3.119 59.450 56.287 0.074 0.000 0.929 368 K CB 0.002 32.535 32.500 0.055 0.000 0.714 368 K HN -0.134 8.173 8.250 0.095 0.000 0.443 369 S N -2.018 113.703 115.700 0.035 0.000 2.359 369 S HA -0.262 4.208 4.470 0.000 0.000 0.222 369 S C 0.090 174.689 174.600 -0.001 0.000 1.038 369 S CA 2.005 60.209 58.200 0.007 0.000 1.051 369 S CB 0.105 63.301 63.200 -0.007 0.000 0.944 369 S HN 0.061 8.396 8.310 0.041 0.000 0.433 370 G N -0.738 108.071 108.800 0.014 0.000 2.979 370 G HA2 -0.108 3.887 3.960 0.058 0.000 0.238 370 G HA3 -0.108 3.846 3.960 -0.011 0.000 0.238 370 G C -2.843 172.032 174.900 -0.042 0.000 1.805 370 G CA -0.619 44.487 45.100 0.010 0.000 1.389 370 G HN -0.096 8.214 8.290 0.034 0.000 0.517 371 P HA 0.128 4.464 4.420 -0.140 0.000 0.271 371 P C -0.920 176.259 177.300 -0.202 0.000 1.216 371 P CA 0.281 63.304 63.100 -0.129 0.000 0.776 371 P CB 0.679 32.323 31.700 -0.093 0.000 0.881 372 S N 0.771 116.278 115.700 -0.321 0.000 3.171 372 S HA -0.077 4.226 4.470 -0.277 0.000 0.258 372 S C 0.311 174.738 174.600 -0.289 0.000 1.083 372 S CA 0.409 58.372 58.200 -0.395 0.000 0.801 372 S CB 1.262 63.957 63.200 -0.842 0.000 0.831 372 S HN 0.204 8.319 8.310 -0.325 0.000 0.462 373 S N 3.237 118.768 115.700 -0.282 0.000 2.571 373 S HA -0.114 4.268 4.470 -0.147 0.000 0.297 373 S C 0.855 175.387 174.600 -0.112 0.000 1.234 373 S CA 1.369 59.471 58.200 -0.163 0.000 1.120 373 S CB -0.159 62.969 63.200 -0.120 0.000 0.923 373 S HN -0.263 7.837 8.310 -0.350 0.000 0.504 374 G N 0.000 108.746 108.800 -0.089 0.000 5.446 374 G HA2 0.000 nan 3.960 nan 0.000 0.244 374 G HA3 0.000 3.926 3.960 -0.057 0.000 0.244 374 G CA 0.000 45.060 45.100 -0.067 0.000 0.502 374 G HN 0.000 8.236 8.290 -0.090 0.000 0.925