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 3cby_1_A DATA FIRST_RESID 261 DATA SEQUENCE SHMNIITVTL NMEKYNFLGI SIVGQXXXXX XGGIYIGSIM KGGAVAADGR DATA SEQUENCE IEPGDMLLQV NDMNFENMSN DDAVRVLRDI VHKPGPIVLT VAKSGGGWKD DATA SEQUENCE YGWIDGK 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 261 S HA 0.000 nan 4.470 nan 0.000 0.327 261 S C 0.000 174.639 174.600 0.065 0.000 1.055 261 S CA 0.000 58.235 58.200 0.058 0.000 1.107 261 S CB 0.000 63.233 63.200 0.055 0.000 0.593 262 H N 2.663 121.742 119.070 0.015 0.000 2.897 262 H HA 0.527 5.083 4.556 0.000 0.000 0.347 262 H C -0.184 175.152 175.328 0.013 0.000 1.068 262 H CA 1.097 57.152 56.048 0.012 0.000 1.426 262 H CB 0.366 30.133 29.762 0.008 0.000 1.410 262 H HN 0.338 nan 8.280 nan 0.000 0.597 263 M N 4.216 123.373 119.600 -0.738 0.000 2.321 263 M HA 0.250 4.731 4.480 0.000 0.000 0.315 263 M C -0.376 175.527 176.300 -0.662 0.000 1.052 263 M CA -1.032 53.977 55.300 -0.485 0.000 0.936 263 M CB 1.704 34.156 32.600 -0.246 0.000 1.639 263 M HN 0.651 nan 8.290 nan 0.000 0.433 264 N N 3.174 121.722 118.700 -0.254 0.000 2.453 264 N HA 0.489 5.230 4.740 0.000 0.000 0.253 264 N C -0.782 174.675 175.510 -0.088 0.000 1.252 264 N CA 0.010 53.014 53.050 -0.077 0.000 0.917 264 N CB 0.795 39.293 38.487 0.018 0.000 1.117 264 N HN 0.670 nan 8.380 nan 0.000 0.442 265 I N -1.779 118.763 120.570 -0.045 0.000 2.689 265 I HA 0.674 4.845 4.170 0.000 0.000 0.299 265 I C -0.630 175.469 176.117 -0.029 0.000 1.059 265 I CA -1.079 60.193 61.300 -0.047 0.000 1.055 265 I CB 1.937 39.906 38.000 -0.052 0.000 1.243 265 I HN 0.477 nan 8.210 nan 0.000 0.425 266 I N 1.249 121.798 120.570 -0.036 0.000 2.769 266 I HA 0.678 4.848 4.170 0.000 0.000 0.298 266 I C -1.031 175.064 176.117 -0.037 0.000 1.128 266 I CA -0.456 60.826 61.300 -0.030 0.000 1.031 266 I CB 2.536 40.519 38.000 -0.029 0.000 1.235 266 I HN 0.552 nan 8.210 nan 0.000 0.423 267 T N 4.179 118.714 114.554 -0.033 0.000 2.807 267 T HA 0.652 5.002 4.350 0.000 0.000 0.279 267 T C -0.490 174.191 174.700 -0.032 0.000 0.993 267 T CA -0.510 61.568 62.100 -0.037 0.000 0.970 267 T CB 1.902 70.748 68.868 -0.037 0.000 0.950 267 T HN 0.440 nan 8.240 nan 0.000 0.441 268 V N 3.059 122.952 119.914 -0.035 0.000 2.604 268 V HA 0.529 4.649 4.120 0.000 0.000 0.305 268 V C 0.028 176.105 176.094 -0.029 0.000 1.043 268 V CA -0.806 61.475 62.300 -0.032 0.000 0.888 268 V CB 2.237 34.036 31.823 -0.039 0.000 0.995 268 V HN 0.959 nan 8.190 nan 0.000 0.429 269 T N 6.105 120.646 114.554 -0.022 0.000 2.758 269 T HA 0.602 4.952 4.350 0.000 0.000 0.285 269 T C -0.331 174.363 174.700 -0.010 0.000 0.981 269 T CA -0.263 61.828 62.100 -0.015 0.000 0.965 269 T CB 0.660 69.522 68.868 -0.010 0.000 0.927 269 T HN 0.351 nan 8.240 nan 0.000 0.448 270 L N 3.808 125.025 121.223 -0.009 0.000 2.275 270 L HA 0.435 4.775 4.340 0.000 0.000 0.288 270 L C 0.687 177.575 176.870 0.030 0.000 1.046 270 L CA -0.909 53.927 54.840 -0.005 0.000 0.805 270 L CB 0.697 42.743 42.059 -0.023 0.000 1.193 270 L HN 0.491 nan 8.230 nan 0.000 0.426 271 N N 4.059 122.811 118.700 0.086 0.000 2.719 271 N HA 0.118 4.858 4.740 0.000 0.000 0.243 271 N C 0.586 176.173 175.510 0.129 0.000 1.104 271 N CA -0.297 52.818 53.050 0.108 0.000 0.981 271 N CB 0.781 39.356 38.487 0.148 0.000 1.290 271 N HN 0.538 nan 8.380 nan 0.000 0.513 272 M N 0.807 120.443 119.600 0.059 0.000 2.419 272 M HA -0.011 4.469 4.480 0.000 0.000 0.264 272 M C 1.681 177.988 176.300 0.012 0.000 1.082 272 M CA 0.649 55.975 55.300 0.044 0.000 1.119 272 M CB -0.748 31.866 32.600 0.022 0.000 1.398 272 M HN 0.589 nan 8.290 nan 0.000 0.453 273 E N 0.914 121.109 120.200 -0.010 0.000 2.110 273 E HA -0.235 4.115 4.350 0.000 0.000 0.193 273 E C 2.095 178.636 176.600 -0.097 0.000 0.988 273 E CA 1.419 57.796 56.400 -0.039 0.000 0.804 273 E CB 0.142 29.821 29.700 -0.035 0.000 0.745 273 E HN 0.481 nan 8.360 nan 0.000 0.458 274 K N -0.990 119.307 120.400 -0.171 0.000 2.076 274 K HA -0.042 4.278 4.320 0.000 0.000 0.204 274 K C -0.215 176.034 176.600 -0.585 0.000 1.051 274 K CA 0.574 56.619 56.287 -0.403 0.000 0.949 274 K CB 0.129 32.296 32.500 -0.555 0.000 0.726 274 K HN 0.046 nan 8.250 nan 0.000 0.443 275 Y N 0.189 120.427 120.300 -0.103 0.000 2.420 275 Y HA 0.240 4.791 4.550 0.001 0.000 0.334 275 Y C 0.361 176.177 175.900 -0.140 0.000 1.094 275 Y CA -0.805 57.187 58.100 -0.180 0.000 1.126 275 Y CB 1.629 39.926 38.460 -0.272 0.000 1.217 275 Y HN 0.001 nan 8.280 nan 0.000 0.462 276 N N 1.288 119.992 118.700 0.008 0.000 2.236 276 N HA 0.155 4.896 4.740 0.000 0.000 0.196 276 N C -1.376 174.267 175.510 0.223 0.000 1.114 276 N CA 0.007 53.127 53.050 0.116 0.000 0.859 276 N CB 0.426 39.031 38.487 0.195 0.000 0.982 276 N HN 0.453 nan 8.380 nan 0.000 0.493 277 F N -3.693 116.294 119.950 0.061 0.000 2.693 277 F HA 0.412 4.939 4.527 -0.000 0.000 0.309 277 F C -0.173 175.637 175.800 0.015 0.000 1.129 277 F CA -1.217 56.793 58.000 0.016 0.000 0.948 277 F CB 0.774 39.781 39.000 0.013 0.000 1.315 277 F HN -0.378 nan 8.300 nan 0.000 0.447 278 L N 2.254 123.566 121.223 0.148 0.000 2.095 278 L HA 0.351 4.692 4.340 0.000 0.000 0.204 278 L C 1.811 178.738 176.870 0.095 0.000 1.080 278 L CA 1.709 56.572 54.840 0.037 0.000 0.759 278 L CB -0.730 41.355 42.059 0.042 0.000 0.914 278 L HN 1.243 nan 8.230 nan 0.000 0.439 279 G N 0.573 109.570 108.800 0.329 0.000 2.212 279 G HA2 -0.241 3.719 3.960 0.000 0.000 0.255 279 G HA3 -0.241 3.719 3.960 0.000 0.000 0.255 279 G C 0.136 175.128 174.900 0.153 0.000 1.062 279 G CA 0.408 45.717 45.100 0.349 0.000 0.815 279 G HN 0.438 nan 8.290 nan 0.000 0.497 280 I N -2.055 118.579 120.570 0.106 0.000 2.608 280 I HA 0.878 5.048 4.170 0.000 0.000 0.295 280 I C 0.211 176.366 176.117 0.062 0.000 1.049 280 I CA -0.738 60.599 61.300 0.061 0.000 1.063 280 I CB 2.340 40.354 38.000 0.023 0.000 1.248 280 I HN 0.310 nan 8.210 nan 0.000 0.424 281 S N 6.032 121.765 115.700 0.056 0.000 2.651 281 S HA 0.735 5.205 4.470 0.000 0.000 0.291 281 S C -0.477 174.144 174.600 0.034 0.000 1.141 281 S CA -0.745 57.490 58.200 0.058 0.000 1.027 281 S CB 1.762 65.008 63.200 0.077 0.000 1.043 281 S HN 0.557 nan 8.310 nan 0.000 0.530 282 I N 2.009 122.600 120.570 0.035 0.000 2.509 282 I HA 0.474 4.644 4.170 0.000 0.000 0.293 282 I C -0.795 175.348 176.117 0.043 0.000 1.020 282 I CA -0.877 60.433 61.300 0.017 0.000 1.088 282 I CB 1.722 39.717 38.000 -0.009 0.000 1.267 282 I HN 0.518 nan 8.210 nan 0.000 0.430 283 V N 4.181 124.132 119.914 0.061 0.000 2.495 283 V HA 0.714 4.835 4.120 0.000 0.000 0.298 283 V C 0.464 176.636 176.094 0.129 0.000 1.031 283 V CA -0.587 61.777 62.300 0.107 0.000 0.871 283 V CB 1.924 33.853 31.823 0.177 0.000 0.988 283 V HN 0.927 nan 8.190 nan 0.000 0.432 284 G N 3.355 112.217 108.800 0.103 0.000 2.371 284 G HA2 0.671 4.632 3.960 0.000 0.000 0.326 284 G HA3 0.671 4.632 3.960 0.000 0.000 0.326 284 G C -0.827 174.150 174.900 0.128 0.000 1.127 284 G CA -0.359 44.810 45.100 0.115 0.000 0.885 284 G HN 0.610 nan 8.290 nan 0.000 0.477 293 G N -0.439 108.422 108.800 0.101 0.000 2.322 293 G HA2 0.563 4.524 3.960 0.000 0.000 0.295 293 G HA3 0.563 4.524 3.960 0.000 0.000 0.295 293 G C -1.543 173.317 174.900 -0.067 0.000 1.369 293 G CA -0.172 44.892 45.100 -0.060 0.000 0.821 293 G HN 1.149 nan 8.290 nan 0.000 0.536 294 I N -1.967 118.449 120.570 -0.257 0.000 2.412 294 I HA 0.852 5.022 4.170 0.000 0.000 0.296 294 I C -1.224 174.662 176.117 -0.385 0.000 0.987 294 I CA -1.109 60.074 61.300 -0.194 0.000 1.180 294 I CB 1.584 39.444 38.000 -0.233 0.000 1.340 294 I HN 0.426 nan 8.210 nan 0.000 0.455 295 Y N 4.770 124.979 120.300 -0.152 0.000 2.536 295 Y HA 0.542 5.092 4.550 0.001 0.000 0.347 295 Y C 0.037 175.782 175.900 -0.258 0.000 1.000 295 Y CA -1.224 56.730 58.100 -0.244 0.000 1.051 295 Y CB 1.662 39.888 38.460 -0.390 0.000 1.259 295 Y HN 0.368 nan 8.280 nan 0.000 0.468 296 I N 2.275 122.753 120.570 -0.153 0.000 2.517 296 I HA 0.049 4.220 4.170 0.000 0.000 0.285 296 I C 1.151 177.117 176.117 -0.252 0.000 1.106 296 I CA 0.596 61.799 61.300 -0.161 0.000 1.402 296 I CB 0.349 38.256 38.000 -0.155 0.000 1.399 296 I HN 1.017 nan 8.210 nan 0.000 0.535 297 G N 5.462 114.215 108.800 -0.078 0.000 2.437 297 G HA2 0.031 3.991 3.960 0.000 0.000 0.212 297 G HA3 0.031 3.991 3.960 0.000 0.000 0.212 297 G C 0.447 175.428 174.900 0.135 0.000 1.174 297 G CA 0.579 45.724 45.100 0.076 0.000 0.811 297 G HN 0.646 nan 8.290 nan 0.000 0.537 298 S N -1.219 114.520 115.700 0.064 0.000 2.579 298 S HA 0.723 5.194 4.470 0.000 0.000 0.272 298 S C -1.298 173.328 174.600 0.044 0.000 1.141 298 S CA -0.889 57.348 58.200 0.062 0.000 0.843 298 S CB 2.063 65.298 63.200 0.058 0.000 1.122 298 S HN 0.117 nan 8.310 nan 0.000 0.468 299 I N 1.680 122.276 120.570 0.044 0.000 2.466 299 I HA 0.409 4.579 4.170 0.000 0.000 0.289 299 I C -1.008 175.151 176.117 0.070 0.000 1.026 299 I CA -0.715 60.611 61.300 0.043 0.000 1.078 299 I CB 2.103 40.109 38.000 0.009 0.000 1.249 299 I HN 0.668 nan 8.210 nan 0.000 0.429 300 M N 7.301 126.966 119.600 0.109 0.000 2.080 300 M HA 0.336 4.817 4.480 0.000 0.000 0.350 300 M C -0.532 175.858 176.300 0.151 0.000 1.173 300 M CA -0.189 55.201 55.300 0.150 0.000 1.052 300 M CB 0.250 32.972 32.600 0.204 0.000 1.577 300 M HN 0.291 nan 8.290 nan 0.000 0.455 301 K N 3.446 123.908 120.400 0.103 0.000 2.448 301 K HA 0.458 4.779 4.320 0.000 0.000 0.278 301 K C 0.888 177.564 176.600 0.127 0.000 1.009 301 K CA 0.868 57.196 56.287 0.068 0.000 0.995 301 K CB 0.243 32.772 32.500 0.047 0.000 0.917 301 K HN 1.010 nan 8.250 nan 0.000 0.481 302 G N 1.427 110.261 108.800 0.056 0.000 2.253 302 G HA2 -0.177 3.783 3.960 0.000 0.000 0.209 302 G HA3 -0.177 3.783 3.960 0.000 0.000 0.209 302 G C 0.405 175.162 174.900 -0.238 0.000 0.997 302 G CA -0.346 44.808 45.100 0.090 0.000 0.640 302 G HN 0.863 nan 8.290 nan 0.000 0.496 303 G N -0.670 107.887 108.800 -0.405 0.000 2.552 303 G HA2 0.721 4.681 3.960 0.000 0.000 0.318 303 G HA3 0.721 4.681 3.960 0.000 0.000 0.318 303 G C 1.210 175.695 174.900 -0.692 0.000 1.240 303 G CA 0.777 45.337 45.100 -0.901 0.000 1.002 303 G HN 1.161 nan 8.290 nan 0.000 0.493 304 A N -1.068 121.393 122.820 -0.598 0.000 1.930 304 A HA 0.075 4.395 4.320 0.000 0.000 0.217 304 A C 2.433 179.759 177.584 -0.430 0.000 1.175 304 A CA 1.779 53.445 52.037 -0.618 0.000 0.627 304 A CB -0.530 18.338 19.000 -0.221 0.000 0.815 304 A HN 0.479 nan 8.150 nan 0.000 0.443 305 V N -0.196 119.563 119.914 -0.259 0.000 2.307 305 V HA -0.202 3.918 4.120 0.000 0.000 0.245 305 V C 3.044 179.034 176.094 -0.173 0.000 1.045 305 V CA 1.821 64.022 62.300 -0.165 0.000 1.024 305 V CB -1.133 30.637 31.823 -0.089 0.000 0.651 305 V HN 0.588 nan 8.190 nan 0.000 0.449 306 A N 0.009 122.720 122.820 -0.181 0.000 1.933 306 A HA -0.101 4.219 4.320 0.000 0.000 0.218 306 A C 2.408 179.877 177.584 -0.191 0.000 1.175 306 A CA 1.980 53.931 52.037 -0.144 0.000 0.628 306 A CB -0.702 18.240 19.000 -0.096 0.000 0.814 306 A HN 0.562 nan 8.150 nan 0.000 0.444 307 A N 0.011 122.624 122.820 -0.346 0.000 1.902 307 A HA -0.199 4.121 4.320 0.000 0.000 0.217 307 A C 1.820 179.277 177.584 -0.212 0.000 1.181 307 A CA 2.129 53.949 52.037 -0.362 0.000 0.623 307 A CB -0.692 17.781 19.000 -0.878 0.000 0.818 307 A HN 0.629 nan 8.150 nan 0.000 0.443 308 D N -2.288 117.988 120.400 -0.207 0.000 2.097 308 D HA 0.138 4.778 4.640 0.000 0.000 0.197 308 D C 1.452 177.704 176.300 -0.080 0.000 0.984 308 D CA 2.386 56.319 54.000 -0.113 0.000 0.826 308 D CB -0.144 40.595 40.800 -0.101 0.000 0.973 308 D HN 0.635 nan 8.370 nan 0.000 0.460 309 G N -0.317 108.431 108.800 -0.086 0.000 2.195 309 G HA2 -0.347 3.613 3.960 0.000 0.000 0.246 309 G HA3 -0.347 3.613 3.960 0.000 0.000 0.246 309 G C 1.316 176.188 174.900 -0.047 0.000 0.984 309 G CA 0.425 45.488 45.100 -0.062 0.000 0.633 309 G HN 0.369 nan 8.290 nan 0.000 0.525 310 R N -0.392 120.079 120.500 -0.048 0.000 2.173 310 R HA 0.360 4.701 4.340 0.000 0.000 0.208 310 R C 1.145 177.421 176.300 -0.041 0.000 1.035 310 R CA 0.385 56.462 56.100 -0.038 0.000 1.004 310 R CB 0.207 30.486 30.300 -0.035 0.000 0.917 310 R HN 0.470 nan 8.270 nan 0.000 0.462 311 I N 1.394 121.935 120.570 -0.049 0.000 2.472 311 I HA 0.093 4.263 4.170 0.000 0.000 0.290 311 I C -0.028 176.057 176.117 -0.053 0.000 1.016 311 I CA 0.007 61.275 61.300 -0.054 0.000 1.348 311 I CB 1.319 39.284 38.000 -0.058 0.000 1.417 311 I HN 0.023 nan 8.210 nan 0.000 0.521 312 E N 6.075 126.238 120.200 -0.061 0.000 2.336 312 E HA 0.412 4.762 4.350 0.000 0.000 0.267 312 E C -2.542 173.998 176.600 -0.101 0.000 0.906 312 E CA -2.155 54.210 56.400 -0.058 0.000 0.781 312 E CB 1.619 31.296 29.700 -0.038 0.000 1.261 312 E HN 0.260 nan 8.360 nan 0.000 0.436 313 P HA -0.032 nan 4.420 nan 0.000 0.264 313 P C 0.530 177.549 177.300 -0.468 0.000 1.183 313 P CA 1.253 64.230 63.100 -0.205 0.000 0.763 313 P CB 0.349 32.078 31.700 0.049 0.000 0.807 314 G N 1.766 109.969 108.800 -0.996 0.000 2.195 314 G HA2 -0.189 3.771 3.960 0.000 0.000 0.246 314 G HA3 -0.189 3.771 3.960 0.000 0.000 0.246 314 G C -0.024 174.688 174.900 -0.314 0.000 0.984 314 G CA -0.304 44.175 45.100 -1.036 0.000 0.633 314 G HN 0.495 nan 8.290 nan 0.000 0.525 315 D N 0.423 120.696 120.400 -0.211 0.000 2.372 315 D HA 0.431 5.072 4.640 0.000 0.000 0.243 315 D C 0.711 176.941 176.300 -0.116 0.000 1.121 315 D CA 0.169 54.108 54.000 -0.102 0.000 0.898 315 D CB 0.909 41.649 40.800 -0.100 0.000 1.202 315 D HN 0.371 nan 8.370 nan 0.000 0.428 316 M N 2.160 121.657 119.600 -0.171 0.000 2.209 316 M HA 0.237 4.717 4.480 0.000 0.000 0.355 316 M C -1.237 174.915 176.300 -0.248 0.000 1.171 316 M CA -0.830 54.208 55.300 -0.437 0.000 1.069 316 M CB 0.703 32.976 32.600 -0.546 0.000 1.622 316 M HN 0.110 nan 8.290 nan 0.000 0.459 317 L N 5.943 127.040 121.223 -0.209 0.000 2.319 317 L HA 0.185 4.525 4.340 0.000 0.000 0.280 317 L C 0.498 177.430 176.870 0.104 0.000 1.099 317 L CA 0.461 55.300 54.840 -0.001 0.000 0.828 317 L CB 0.660 42.788 42.059 0.116 0.000 1.150 317 L HN 0.852 nan 8.230 nan 0.000 0.442 318 L N 1.540 122.782 121.223 0.032 0.000 2.388 318 L HA 0.308 4.648 4.340 0.000 0.000 0.209 318 L C 0.509 177.221 176.870 -0.263 0.000 1.061 318 L CA 0.191 55.011 54.840 -0.033 0.000 0.834 318 L CB 0.235 42.246 42.059 -0.080 0.000 1.029 318 L HN 0.685 nan 8.230 nan 0.000 0.473 319 Q N -0.014 119.549 119.800 -0.394 0.000 2.438 319 Q HA 0.453 4.793 4.340 0.000 0.000 0.272 319 Q C -2.011 173.724 176.000 -0.442 0.000 0.994 319 Q CA -0.331 55.090 55.803 -0.637 0.000 0.887 319 Q CB 2.866 31.398 28.738 -0.343 0.000 1.432 319 Q HN -0.149 nan 8.270 nan 0.000 0.392 320 V N 4.306 123.931 119.914 -0.483 0.000 2.531 320 V HA 0.478 4.598 4.120 0.000 0.000 0.301 320 V C 0.101 176.113 176.094 -0.137 0.000 1.034 320 V CA -0.569 61.627 62.300 -0.173 0.000 0.865 320 V CB 1.434 33.260 31.823 0.005 0.000 0.995 320 V HN 1.037 nan 8.190 nan 0.000 0.424 321 N N 3.757 122.404 118.700 -0.088 0.000 1.188 321 N HA -0.255 4.486 4.740 0.000 0.000 0.128 321 N C 0.815 176.272 175.510 -0.089 0.000 0.759 321 N CA 1.948 54.958 53.050 -0.065 0.000 0.905 321 N CB -0.680 37.787 38.487 -0.034 0.000 1.156 321 N HN 1.046 nan 8.380 nan 0.000 0.553 322 D N 0.236 120.593 120.400 -0.071 0.000 2.325 322 D HA 0.069 4.710 4.640 0.000 0.000 0.225 322 D C 0.025 176.268 176.300 -0.095 0.000 1.096 322 D CA 0.392 54.348 54.000 -0.073 0.000 0.844 322 D CB -0.170 40.605 40.800 -0.042 0.000 0.925 322 D HN 0.316 nan 8.370 nan 0.000 0.513 323 M N 1.391 120.907 119.600 -0.141 0.000 2.047 323 M HA 0.229 4.710 4.480 0.000 0.000 0.342 323 M C -0.247 175.809 176.300 -0.408 0.000 1.058 323 M CA -0.415 54.786 55.300 -0.165 0.000 0.991 323 M CB 0.959 33.524 32.600 -0.057 0.000 1.474 323 M HN -0.074 nan 8.290 nan 0.000 0.419 324 N N 2.290 120.816 118.700 -0.290 0.000 2.479 324 N HA 0.261 5.001 4.740 0.000 0.000 0.285 324 N C -0.420 174.982 175.510 -0.181 0.000 1.075 324 N CA -0.109 52.737 53.050 -0.341 0.000 0.967 324 N CB 1.067 39.453 38.487 -0.169 0.000 1.137 324 N HN 0.316 nan 8.380 nan 0.000 0.472 325 F N 1.412 121.338 119.950 -0.040 0.000 2.765 325 F HA 0.143 4.670 4.527 0.000 0.000 0.302 325 F C 2.015 177.792 175.800 -0.039 0.000 1.111 325 F CA -0.232 57.743 58.000 -0.042 0.000 1.359 325 F CB -0.395 38.569 39.000 -0.060 0.000 1.097 325 F HN 0.552 nan 8.300 nan 0.000 0.577 326 E N 1.974 122.231 120.200 0.096 0.000 2.130 326 E HA -0.238 4.112 4.350 0.000 0.000 0.196 326 E C 1.386 178.015 176.600 0.050 0.000 0.998 326 E CA 1.789 58.220 56.400 0.052 0.000 0.806 326 E CB -0.398 29.311 29.700 0.015 0.000 0.738 326 E HN 0.359 nan 8.360 nan 0.000 0.459 327 N N -0.205 118.526 118.700 0.051 0.000 2.321 327 N HA 0.093 4.833 4.740 0.000 0.000 0.242 327 N C -0.421 175.120 175.510 0.050 0.000 1.141 327 N CA -0.008 53.066 53.050 0.041 0.000 0.864 327 N CB -0.019 38.484 38.487 0.026 0.000 1.100 327 N HN 0.109 nan 8.380 nan 0.000 0.510 328 M N 0.357 120.001 119.600 0.073 0.000 2.528 328 M HA 0.333 4.813 4.480 0.000 0.000 0.321 328 M C 0.105 176.421 176.300 0.028 0.000 1.153 328 M CA -0.919 54.420 55.300 0.065 0.000 0.951 328 M CB 2.262 34.936 32.600 0.123 0.000 1.705 328 M HN 0.133 nan 8.290 nan 0.000 0.451 329 S N 1.002 116.707 115.700 0.009 0.000 2.584 329 S HA 0.147 4.617 4.470 0.000 0.000 0.270 329 S C 0.660 175.231 174.600 -0.049 0.000 1.346 329 S CA -0.455 57.739 58.200 -0.010 0.000 1.018 329 S CB 0.525 63.721 63.200 -0.006 0.000 0.899 329 S HN 0.715 nan 8.310 nan 0.000 0.542 330 N N 1.719 120.387 118.700 -0.053 0.000 2.104 330 N HA -0.117 4.623 4.740 0.000 0.000 0.190 330 N C 1.066 176.517 175.510 -0.099 0.000 1.024 330 N CA 1.604 54.597 53.050 -0.094 0.000 0.853 330 N CB -0.768 37.690 38.487 -0.048 0.000 1.008 330 N HN 0.681 nan 8.380 nan 0.000 0.424 331 D N 0.908 121.276 120.400 -0.054 0.000 2.117 331 D HA -0.108 4.533 4.640 0.000 0.000 0.197 331 D C 1.205 177.475 176.300 -0.050 0.000 0.987 331 D CA 0.962 54.936 54.000 -0.042 0.000 0.829 331 D CB -0.290 40.498 40.800 -0.020 0.000 0.961 331 D HN 0.226 nan 8.370 nan 0.000 0.460 332 D N 0.116 120.490 120.400 -0.043 0.000 2.149 332 D HA -0.032 4.608 4.640 0.000 0.000 0.201 332 D C 1.992 178.262 176.300 -0.050 0.000 0.972 332 D CA 0.979 54.963 54.000 -0.025 0.000 0.835 332 D CB -0.233 40.568 40.800 0.002 0.000 0.966 332 D HN 0.121 nan 8.370 nan 0.000 0.476 333 A N 0.626 123.356 122.820 -0.150 0.000 1.877 333 A HA -0.146 4.175 4.320 0.000 0.000 0.216 333 A C 2.503 179.881 177.584 -0.344 0.000 1.186 333 A CA 1.303 53.095 52.037 -0.409 0.000 0.620 333 A CB -0.761 17.716 19.000 -0.871 0.000 0.822 333 A HN 0.146 nan 8.150 nan 0.000 0.443 334 V N 0.071 119.843 119.914 -0.236 0.000 2.358 334 V HA -0.237 3.883 4.120 0.000 0.000 0.246 334 V C 2.642 178.709 176.094 -0.046 0.000 1.047 334 V CA 2.218 64.438 62.300 -0.134 0.000 1.035 334 V CB -0.849 30.921 31.823 -0.089 0.000 0.658 334 V HN 0.690 nan 8.190 nan 0.000 0.452 335 R N 0.002 120.483 120.500 -0.032 0.000 2.081 335 R HA -0.144 4.197 4.340 0.000 0.000 0.235 335 R C 2.201 178.521 176.300 0.032 0.000 1.131 335 R CA 1.798 57.900 56.100 0.003 0.000 0.960 335 R CB -0.354 29.947 30.300 0.001 0.000 0.856 335 R HN 0.371 nan 8.270 nan 0.000 0.436 336 V N 1.301 121.242 119.914 0.045 0.000 2.358 336 V HA -0.223 3.897 4.120 0.000 0.000 0.246 336 V C 2.256 178.421 176.094 0.118 0.000 1.047 336 V CA 1.530 63.886 62.300 0.094 0.000 1.035 336 V CB -0.462 31.449 31.823 0.147 0.000 0.658 336 V HN 0.358 nan 8.190 nan 0.000 0.452 337 L N 0.278 121.572 121.223 0.119 0.000 2.017 337 L HA -0.131 4.209 4.340 0.000 0.000 0.208 337 L C 2.536 179.472 176.870 0.111 0.000 1.073 337 L CA 2.031 56.949 54.840 0.131 0.000 0.745 337 L CB -0.768 41.353 42.059 0.103 0.000 0.894 337 L HN 0.165 nan 8.230 nan 0.000 0.432 338 R N -0.645 119.918 120.500 0.106 0.000 2.096 338 R HA -0.175 4.165 4.340 0.000 0.000 0.235 338 R C 1.886 178.337 176.300 0.252 0.000 1.127 338 R CA 1.758 57.964 56.100 0.177 0.000 0.968 338 R CB -0.268 30.111 30.300 0.133 0.000 0.861 338 R HN 0.448 nan 8.270 nan 0.000 0.440 339 D N 0.353 120.840 120.400 0.146 0.000 2.117 339 D HA -0.154 4.487 4.640 0.000 0.000 0.197 339 D C 1.882 178.265 176.300 0.137 0.000 0.987 339 D CA 1.178 55.255 54.000 0.128 0.000 0.829 339 D CB -0.131 40.713 40.800 0.074 0.000 0.961 339 D HN 0.311 nan 8.370 nan 0.000 0.460 340 I N 0.399 121.035 120.570 0.110 0.000 2.226 340 I HA -0.221 3.949 4.170 0.000 0.000 0.245 340 I C 2.357 178.515 176.117 0.068 0.000 1.100 340 I CA 0.564 61.912 61.300 0.081 0.000 1.374 340 I CB -0.075 37.968 38.000 0.071 0.000 1.057 340 I HN -0.117 nan 8.210 nan 0.000 0.413 341 V N 0.052 120.005 119.914 0.064 0.000 2.490 341 V HA -0.299 3.822 4.120 0.000 0.000 0.250 341 V C 1.816 177.829 176.094 -0.134 0.000 1.061 341 V CA 1.909 64.188 62.300 -0.035 0.000 1.064 341 V CB -1.024 30.756 31.823 -0.070 0.000 0.670 341 V HN 0.467 nan 8.190 nan 0.000 0.461 342 H N -0.801 118.296 119.070 0.044 0.000 2.533 342 H HA 0.241 4.797 4.556 -0.000 0.000 0.271 342 H C 0.666 176.014 175.328 0.033 0.000 1.000 342 H CA 0.175 56.247 56.048 0.039 0.000 1.149 342 H CB 0.037 29.819 29.762 0.034 0.000 1.375 342 H HN 0.395 nan 8.280 nan 0.000 0.582 343 K N 1.325 121.784 120.400 0.098 0.000 2.208 343 K HA 0.283 4.603 4.320 0.000 0.000 0.247 343 K C -2.372 174.251 176.600 0.037 0.000 0.953 343 K CA -2.100 54.226 56.287 0.065 0.000 0.837 343 K CB 1.382 33.916 32.500 0.058 0.000 1.131 343 K HN -0.024 nan 8.250 nan 0.000 0.431 344 P HA 0.217 nan 4.420 nan 0.000 0.272 344 P C -0.136 177.173 177.300 0.015 0.000 1.240 344 P CA -0.053 63.059 63.100 0.019 0.000 0.791 344 P CB 0.618 32.328 31.700 0.017 0.000 0.978 345 G N 0.157 108.963 108.800 0.010 0.000 2.459 345 G HA2 0.070 4.030 3.960 0.000 0.000 0.685 345 G HA3 0.070 4.030 3.960 0.000 0.000 0.685 345 G C -3.295 171.610 174.900 0.007 0.000 1.303 345 G CA -0.993 44.112 45.100 0.008 0.000 0.907 345 G HN 0.499 nan 8.290 nan 0.000 0.632 346 P HA 0.547 nan 4.420 nan 0.000 0.270 346 P C -0.114 177.189 177.300 0.003 0.000 1.223 346 P CA -0.162 62.942 63.100 0.006 0.000 0.785 346 P CB 0.612 32.314 31.700 0.003 0.000 0.923 347 I N 0.904 121.475 120.570 0.002 0.000 2.436 347 I HA 0.240 4.410 4.170 0.000 0.000 0.289 347 I C -0.498 175.613 176.117 -0.010 0.000 1.010 347 I CA -1.101 60.198 61.300 -0.001 0.000 1.098 347 I CB 2.103 40.106 38.000 0.004 0.000 1.266 347 I HN -0.062 nan 8.210 nan 0.000 0.434 348 V N 7.028 126.931 119.914 -0.018 0.000 2.350 348 V HA 0.368 4.488 4.120 0.000 0.000 0.276 348 V C -0.354 175.716 176.094 -0.041 0.000 1.028 348 V CA -0.542 61.740 62.300 -0.029 0.000 0.860 348 V CB 1.560 33.362 31.823 -0.034 0.000 0.990 348 V HN 0.382 nan 8.190 nan 0.000 0.453 349 L N 5.245 126.445 121.223 -0.038 0.000 2.341 349 L HA 0.744 5.084 4.340 0.000 0.000 0.278 349 L C 0.064 176.903 176.870 -0.053 0.000 1.005 349 L CA 0.383 55.198 54.840 -0.042 0.000 0.818 349 L CB 2.258 44.305 42.059 -0.021 0.000 1.259 349 L HN 0.651 nan 8.230 nan 0.000 0.418 350 T N 4.788 119.300 114.554 -0.071 0.000 2.779 350 T HA 0.681 5.031 4.350 0.000 0.000 0.280 350 T C -0.662 174.000 174.700 -0.064 0.000 0.987 350 T CA -0.384 61.674 62.100 -0.070 0.000 0.966 350 T CB 1.306 70.124 68.868 -0.083 0.000 0.933 350 T HN 0.589 nan 8.240 nan 0.000 0.442 351 V N 0.494 120.372 119.914 -0.060 0.000 2.914 351 V HA 1.003 5.123 4.120 0.000 0.000 0.314 351 V C -0.302 175.749 176.094 -0.072 0.000 1.084 351 V CA -1.452 60.808 62.300 -0.067 0.000 0.963 351 V CB 1.512 33.295 31.823 -0.067 0.000 1.025 351 V HN 0.994 nan 8.190 nan 0.000 0.432 352 A N 3.307 126.076 122.820 -0.086 0.000 2.301 352 A HA 0.642 4.963 4.320 0.000 0.000 0.298 352 A C 0.382 177.923 177.584 -0.072 0.000 1.185 352 A CA -0.693 51.293 52.037 -0.085 0.000 0.830 352 A CB 0.457 19.403 19.000 -0.091 0.000 1.112 352 A HN 0.776 nan 8.150 nan 0.000 0.508 353 K N 2.672 123.032 120.400 -0.066 0.000 2.480 353 K HA 0.074 4.394 4.320 0.000 0.000 0.241 353 K C 0.821 177.402 176.600 -0.031 0.000 1.261 353 K CA 0.487 56.746 56.287 -0.047 0.000 1.193 353 K CB -0.168 32.309 32.500 -0.038 0.000 1.598 353 K HN 0.763 nan 8.250 nan 0.000 0.278 354 S N -1.516 114.176 115.700 -0.013 0.000 2.556 354 S HA 0.032 4.503 4.470 0.000 0.000 0.216 354 S C 1.554 176.181 174.600 0.045 0.000 0.970 354 S CA -0.024 58.195 58.200 0.031 0.000 0.912 354 S CB 0.432 63.690 63.200 0.097 0.000 0.790 354 S HN 0.416 nan 8.310 nan 0.000 0.504 355 G N 1.119 109.924 108.800 0.008 0.000 3.026 355 G HA2 0.342 4.302 3.960 0.000 0.000 0.208 355 G HA3 0.342 4.302 3.960 0.000 0.000 0.208 355 G C 1.121 176.066 174.900 0.075 0.000 1.169 355 G CA 0.136 45.245 45.100 0.014 0.000 0.788 355 G HN 0.547 nan 8.290 nan 0.000 0.533 356 G N 0.981 109.816 108.800 0.057 0.000 2.469 356 G HA2 -0.025 3.935 3.960 0.000 0.000 0.220 356 G HA3 -0.025 3.935 3.960 0.000 0.000 0.220 356 G C 1.456 176.401 174.900 0.075 0.000 1.136 356 G CA 1.075 46.208 45.100 0.054 0.000 0.759 356 G HN 0.516 nan 8.290 nan 0.000 0.562 357 G N -1.672 107.190 108.800 0.103 0.000 3.284 357 G HA2 0.220 4.180 3.960 0.000 0.000 0.236 357 G HA3 0.220 4.180 3.960 0.000 0.000 0.236 357 G C -0.104 174.882 174.900 0.142 0.000 1.158 357 G CA -0.543 44.615 45.100 0.098 0.000 0.774 357 G HN 0.242 nan 8.290 nan 0.000 0.545 358 W N 1.396 122.669 121.300 -0.044 0.000 2.471 358 W HA 0.661 5.322 4.660 0.001 0.000 0.318 358 W C -1.295 175.171 176.519 -0.088 0.000 1.034 358 W CA -1.261 56.049 57.345 -0.059 0.000 1.224 358 W CB 1.316 30.741 29.460 -0.058 0.000 1.335 358 W HN -0.129 nan 8.180 nan 0.000 0.452 359 K N 4.785 125.151 120.400 -0.057 0.000 2.413 359 K HA 0.172 4.492 4.320 0.000 0.000 0.257 359 K C -0.966 175.468 176.600 -0.277 0.000 0.946 359 K CA -0.444 55.740 56.287 -0.172 0.000 0.823 359 K CB 1.169 33.438 32.500 -0.384 0.000 1.109 359 K HN 0.290 nan 8.250 nan 0.000 0.427 360 D N 3.719 124.045 120.400 -0.124 0.000 2.339 360 D HA 0.072 4.713 4.640 0.000 0.000 0.241 360 D C -0.157 176.022 176.300 -0.200 0.000 1.183 360 D CA -0.021 53.928 54.000 -0.086 0.000 0.859 360 D CB 0.486 41.322 40.800 0.060 0.000 1.067 360 D HN 0.520 nan 8.370 nan 0.000 0.484 361 Y N 2.877 123.127 120.300 -0.083 0.000 2.523 361 Y HA 0.251 4.801 4.550 0.001 0.000 0.279 361 Y C 1.837 177.698 175.900 -0.065 0.000 1.139 361 Y CA 0.628 58.688 58.100 -0.065 0.000 1.296 361 Y CB 0.155 38.569 38.460 -0.077 0.000 1.045 361 Y HN 0.687 nan 8.280 nan 0.000 0.538 362 G N -0.359 108.441 108.800 -0.001 0.000 2.725 362 G HA2 -0.283 3.678 3.960 0.000 0.000 0.220 362 G HA3 -0.283 3.678 3.960 0.000 0.000 0.220 362 G C -0.838 173.969 174.900 -0.154 0.000 1.357 362 G CA -0.804 44.244 45.100 -0.086 0.000 0.866 362 G HN 0.238 nan 8.290 nan 0.000 0.548 363 W N -0.834 120.499 121.300 0.056 0.000 2.216 363 W HA 0.526 5.186 4.660 -0.000 0.000 0.326 363 W C 1.479 178.017 176.519 0.031 0.000 1.319 363 W CA -0.010 57.357 57.345 0.037 0.000 1.213 363 W CB 0.597 30.074 29.460 0.028 0.000 1.171 363 W HN 0.504 nan 8.180 nan 0.000 0.557 364 I N 2.359 123.074 120.570 0.241 0.000 2.928 364 I HA -0.189 3.981 4.170 0.000 0.000 0.266 364 I C 1.574 177.769 176.117 0.130 0.000 1.234 364 I CA 1.365 62.744 61.300 0.131 0.000 1.483 364 I CB -0.335 37.707 38.000 0.070 0.000 1.097 364 I HN 0.424 nan 8.210 nan 0.000 0.455 365 D N 0.572 121.077 120.400 0.175 0.000 2.183 365 D HA -0.011 4.629 4.640 0.000 0.000 0.203 365 D C 1.244 177.582 176.300 0.064 0.000 0.969 365 D CA 0.823 54.882 54.000 0.097 0.000 0.842 365 D CB -0.182 40.661 40.800 0.072 0.000 0.957 365 D HN 0.401 nan 8.370 nan 0.000 0.484 366 G N 0.682 109.531 108.800 0.082 0.000 2.467 366 G HA2 0.387 4.347 3.960 0.000 0.000 0.257 366 G HA3 0.387 4.347 3.960 0.000 0.000 0.257 366 G C 0.341 175.270 174.900 0.049 0.000 1.227 366 G CA -0.194 44.938 45.100 0.055 0.000 0.835 366 G HN 0.263 nan 8.290 nan 0.000 0.556 367 K N 0.000 120.420 120.400 0.034 0.000 2.780 367 K HA 0.000 4.320 4.320 0.000 0.000 0.191 367 K CA 0.000 56.304 56.287 0.028 0.000 0.838 367 K CB 0.000 32.512 32.500 0.020 0.000 1.064 367 K HN 0.000 nan 8.250 nan 0.000 0.543