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 2dyq_1_A DATA FIRST_RESID 288 DATA SEQUENCE AQKYEALYXG TLPVTKAXGX DVLNEAIGTL TARGDRNAWV PTXLSVSDSL DATA SEQUENCE XTAHPIQXXX XXXEEPLWQC PVRLVTFIGV GRDPHTFGLI ADLGRQSFQC DATA SEQUENCE AAFWCQPHAG GLSEAVQAAC XVQYQKCLVA 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 288 A HA 0.000 nan 4.320 nan 0.000 0.244 288 A C 0.000 177.585 177.584 0.002 0.000 1.274 288 A CA 0.000 52.043 52.037 0.010 0.000 0.836 288 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 289 Q N 1.052 120.862 119.800 0.017 0.000 2.990 289 Q HA 0.739 5.078 4.340 -0.000 0.000 0.255 289 Q C -0.642 175.289 176.000 -0.115 0.000 1.040 289 Q CA -0.502 55.294 55.803 -0.012 0.000 0.897 289 Q CB 1.683 30.528 28.738 0.178 0.000 1.429 289 Q HN 0.819 nan 8.270 nan 0.000 0.497 290 K N -0.142 120.043 120.400 -0.359 0.000 2.636 290 K HA 0.321 4.641 4.320 -0.000 0.000 0.286 290 K C -2.022 174.170 176.600 -0.680 0.000 1.100 290 K CA -0.304 55.761 56.287 -0.369 0.000 0.991 290 K CB -0.384 31.935 32.500 -0.301 0.000 1.323 290 K HN 0.548 nan 8.250 nan 0.000 0.478 291 Y N 0.901 121.176 120.300 -0.042 0.000 2.361 291 Y HA 0.298 4.848 4.550 -0.000 0.000 0.328 291 Y C -0.252 175.636 175.900 -0.020 0.000 1.044 291 Y CA -0.700 57.366 58.100 -0.056 0.000 1.085 291 Y CB 2.381 40.771 38.460 -0.117 0.000 1.194 291 Y HN 0.403 nan 8.280 nan 0.000 0.438 292 E N 2.841 123.120 120.200 0.131 0.000 2.166 292 E HA 0.565 4.915 4.350 -0.000 0.000 0.279 292 E C -0.654 176.050 176.600 0.174 0.000 1.095 292 E CA -0.270 56.210 56.400 0.133 0.000 0.888 292 E CB 0.697 30.465 29.700 0.113 0.000 1.041 292 E HN 0.599 nan 8.360 nan 0.000 0.414 293 A N 3.921 126.857 122.820 0.193 0.000 2.539 293 A HA 0.540 4.860 4.320 -0.000 0.000 0.296 293 A C -1.008 176.784 177.584 0.345 0.000 1.073 293 A CA -0.759 51.431 52.037 0.255 0.000 0.700 293 A CB 1.132 20.225 19.000 0.154 0.000 1.296 293 A HN 0.542 nan 8.150 nan 0.000 0.405 294 L N 2.689 124.160 121.223 0.414 0.000 2.264 294 L HA 0.314 4.654 4.340 -0.000 0.000 0.287 294 L C -0.022 177.035 176.870 0.312 0.000 1.039 294 L CA -0.541 54.528 54.840 0.382 0.000 0.829 294 L CB 0.552 42.856 42.059 0.410 0.000 1.211 294 L HN 0.867 nan 8.230 nan 0.000 0.427 298 T N -0.589 113.884 114.554 -0.136 0.000 2.952 298 T HA 0.667 5.017 4.350 -0.000 0.000 0.305 298 T C -1.475 173.241 174.700 0.027 0.000 1.064 298 T CA -0.425 61.681 62.100 0.010 0.000 1.008 298 T CB 1.002 70.014 68.868 0.241 0.000 1.078 298 T HN 1.480 nan 8.240 nan 0.000 0.459 299 L N 3.135 124.368 121.223 0.017 0.000 2.424 299 L HA 0.878 5.218 4.340 -0.000 0.000 0.258 299 L C -2.865 174.028 176.870 0.039 0.000 0.995 299 L CA -2.510 52.343 54.840 0.021 0.000 0.821 299 L CB 0.569 42.623 42.059 -0.008 0.000 1.383 299 L HN 0.299 nan 8.230 nan 0.000 0.410 300 P HA 0.356 nan 4.420 nan 0.000 0.271 300 P C -0.861 176.469 177.300 0.051 0.000 1.218 300 P CA -0.169 62.961 63.100 0.050 0.000 0.780 300 P CB 1.465 33.182 31.700 0.030 0.000 0.901 301 V N -1.304 118.662 119.914 0.087 0.000 3.040 301 V HA 0.491 4.611 4.120 -0.000 0.000 0.312 301 V C 1.294 177.470 176.094 0.137 0.000 1.115 301 V CA -0.425 61.924 62.300 0.082 0.000 0.998 301 V CB 0.848 32.705 31.823 0.056 0.000 1.042 301 V HN 0.656 nan 8.190 nan 0.000 0.433 302 T N 0.567 115.175 114.554 0.090 0.000 2.523 302 T HA 0.142 4.492 4.350 -0.000 0.000 0.253 302 T C 1.029 175.860 174.700 0.217 0.000 1.139 302 T CA 1.618 63.786 62.100 0.112 0.000 1.230 302 T CB -0.657 68.238 68.868 0.045 0.000 0.871 302 T HN 1.446 nan 8.240 nan 0.000 0.396 303 K N 1.408 121.854 120.400 0.075 0.000 2.118 303 K HA 0.829 5.148 4.320 -0.000 0.000 0.264 303 K C 0.381 176.794 176.600 -0.311 0.000 1.000 303 K CA -0.383 55.890 56.287 -0.025 0.000 0.929 303 K CB 0.226 32.677 32.500 -0.083 0.000 1.021 303 K HN 0.794 nan 8.250 nan 0.000 0.463 309 V N 1.249 121.052 119.914 -0.185 0.000 2.343 309 V HA -0.145 3.975 4.120 -0.000 0.000 0.247 309 V C 2.650 178.646 176.094 -0.162 0.000 1.051 309 V CA 1.887 64.082 62.300 -0.175 0.000 1.036 309 V CB -0.554 31.130 31.823 -0.232 0.000 0.654 309 V HN 0.181 nan 8.190 nan 0.000 0.451 310 L N 0.537 121.635 121.223 -0.208 0.000 2.027 310 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 310 L C 2.028 178.843 176.870 -0.092 0.000 1.074 310 L CA 2.124 56.881 54.840 -0.138 0.000 0.745 310 L CB -0.919 41.086 42.059 -0.090 0.000 0.898 310 L HN 0.337 nan 8.230 nan 0.000 0.433 311 N N -0.925 117.728 118.700 -0.078 0.000 2.166 311 N HA -0.208 4.532 4.740 -0.000 0.000 0.186 311 N C 1.789 177.270 175.510 -0.049 0.000 1.019 311 N CA 0.943 53.961 53.050 -0.054 0.000 0.856 311 N CB -0.111 38.353 38.487 -0.039 0.000 0.993 311 N HN 0.358 nan 8.380 nan 0.000 0.426 312 E N 1.321 121.488 120.200 -0.055 0.000 2.085 312 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 312 E C 1.784 178.358 176.600 -0.044 0.000 0.994 312 E CA 1.287 57.660 56.400 -0.044 0.000 0.801 312 E CB -0.148 29.524 29.700 -0.046 0.000 0.743 312 E HN 0.378 nan 8.360 nan 0.000 0.453 313 A N 1.239 124.025 122.820 -0.057 0.000 1.841 313 A HA -0.108 4.211 4.320 -0.000 0.000 0.214 313 A C 2.492 180.030 177.584 -0.077 0.000 1.195 313 A CA 1.474 53.474 52.037 -0.061 0.000 0.611 313 A CB -0.792 18.169 19.000 -0.065 0.000 0.835 313 A HN 0.297 nan 8.150 nan 0.000 0.443 314 I N -0.104 120.413 120.570 -0.088 0.000 2.163 314 I HA -0.233 3.936 4.170 -0.000 0.000 0.243 314 I C 2.729 178.808 176.117 -0.064 0.000 1.085 314 I CA 1.186 62.424 61.300 -0.103 0.000 1.347 314 I CB -0.834 37.109 38.000 -0.095 0.000 1.044 314 I HN 0.418 nan 8.210 nan 0.000 0.408 315 G N 0.947 109.725 108.800 -0.036 0.000 2.491 315 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.218 315 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.218 315 G C 1.683 176.583 174.900 0.000 0.000 1.180 315 G CA 1.686 46.782 45.100 -0.006 0.000 0.774 315 G HN 0.479 nan 8.290 nan 0.000 0.562 316 T N -0.849 113.696 114.554 -0.015 0.000 3.072 316 T HA 0.192 4.542 4.350 -0.000 0.000 0.266 316 T C 2.239 176.934 174.700 -0.008 0.000 1.127 316 T CA 0.525 62.620 62.100 -0.008 0.000 1.107 316 T CB -0.030 68.831 68.868 -0.012 0.000 0.910 316 T HN 0.190 nan 8.240 nan 0.000 0.513 317 L N 0.525 121.727 121.223 -0.035 0.000 2.375 317 L HA 0.079 4.419 4.340 -0.000 0.000 0.215 317 L C 2.736 179.618 176.870 0.019 0.000 1.108 317 L CA 0.758 55.565 54.840 -0.054 0.000 0.830 317 L CB -0.381 41.577 42.059 -0.168 0.000 0.959 317 L HN 0.310 nan 8.230 nan 0.000 0.457 318 T N -0.052 114.530 114.554 0.045 0.000 2.770 318 T HA 0.035 4.385 4.350 -0.000 0.000 0.258 318 T C 1.213 176.026 174.700 0.188 0.000 1.039 318 T CA 0.719 62.920 62.100 0.168 0.000 1.143 318 T CB -0.157 68.798 68.868 0.145 0.000 0.866 318 T HN 0.287 nan 8.240 nan 0.000 0.428 319 A N 2.254 125.134 122.820 0.101 0.000 3.052 319 A HA 0.244 4.563 4.320 -0.000 0.000 0.285 319 A C 0.622 178.242 177.584 0.061 0.000 1.928 319 A CA 0.312 52.390 52.037 0.069 0.000 1.453 319 A CB -0.899 18.125 19.000 0.040 0.000 0.970 319 A HN 0.383 nan 8.150 nan 0.000 0.603 320 R N 2.070 122.613 120.500 0.072 0.000 2.718 320 R HA 0.316 4.656 4.340 -0.000 0.000 0.266 320 R C 0.356 176.635 176.300 -0.036 0.000 1.776 320 R CA -0.044 56.080 56.100 0.040 0.000 1.567 320 R CB 0.417 30.788 30.300 0.117 0.000 1.336 320 R HN 0.607 nan 8.270 nan 0.000 0.619 321 G N 3.066 111.842 108.800 -0.040 0.000 2.363 321 G HA2 0.146 4.106 3.960 -0.000 0.000 0.285 321 G HA3 0.146 4.106 3.960 -0.000 0.000 0.285 321 G C -0.398 174.448 174.900 -0.091 0.000 1.084 321 G CA 0.152 45.210 45.100 -0.070 0.000 1.216 321 G HN 0.744 nan 8.290 nan 0.000 0.429 322 D N 0.426 120.739 120.400 -0.144 0.000 3.057 322 D HA 0.460 5.100 4.640 -0.000 0.000 0.328 322 D C 1.221 177.410 176.300 -0.185 0.000 1.317 322 D CA -0.250 53.659 54.000 -0.151 0.000 0.973 322 D CB 0.140 40.840 40.800 -0.166 0.000 1.424 322 D HN 0.295 nan 8.370 nan 0.000 0.569 323 R N -0.434 119.957 120.500 -0.181 0.000 2.310 323 R HA 0.196 4.535 4.340 -0.000 0.000 0.202 323 R C 0.999 177.141 176.300 -0.264 0.000 0.933 323 R CA 0.642 56.634 56.100 -0.180 0.000 1.054 323 R CB -1.714 28.510 30.300 -0.127 0.000 0.985 323 R HN 0.642 nan 8.270 nan 0.000 0.489 324 N N -1.371 117.093 118.700 -0.392 0.000 2.726 324 N HA -0.155 4.584 4.740 -0.000 0.000 0.253 324 N C 0.096 175.272 175.510 -0.555 0.000 1.059 324 N CA 0.835 53.484 53.050 -0.668 0.000 0.701 324 N CB -1.583 36.500 38.487 -0.673 0.000 0.899 324 N HN 0.701 nan 8.380 nan 0.000 0.548 325 A N 0.511 123.086 122.820 -0.409 0.000 2.543 325 A HA 0.146 4.466 4.320 -0.000 0.000 0.258 325 A C 0.264 177.836 177.584 -0.020 0.000 1.391 325 A CA -0.327 51.605 52.037 -0.175 0.000 1.066 325 A CB -0.310 18.636 19.000 -0.090 0.000 0.972 325 A HN 0.398 nan 8.150 nan 0.000 0.560 326 W N 0.107 121.367 121.300 -0.067 0.000 2.304 326 W HA 0.346 5.006 4.660 -0.001 0.000 0.313 326 W C -0.170 176.364 176.519 0.025 0.000 1.323 326 W CA -1.059 56.257 57.345 -0.050 0.000 1.223 326 W CB 0.088 29.500 29.460 -0.080 0.000 1.237 326 W HN -0.002 nan 8.180 nan 0.000 0.535 327 V N 6.264 126.364 119.914 0.310 0.000 2.485 327 V HA 0.016 4.135 4.120 -0.000 0.000 0.287 327 V C -1.789 174.471 176.094 0.277 0.000 1.022 327 V CA -1.433 61.026 62.300 0.264 0.000 1.067 327 V CB 0.013 32.007 31.823 0.284 0.000 0.967 327 V HN 0.220 nan 8.190 nan 0.000 0.479 328 P HA 0.299 nan 4.420 nan 0.000 0.276 328 P C -0.048 177.374 177.300 0.203 0.000 1.243 328 P CA 0.114 63.340 63.100 0.209 0.000 0.768 328 P CB 0.697 32.490 31.700 0.155 0.000 0.856 332 S N 1.756 117.552 115.700 0.160 0.000 2.508 332 S HA 0.833 5.303 4.470 -0.000 0.000 0.284 332 S C -0.392 174.282 174.600 0.124 0.000 1.192 332 S CA -0.741 57.541 58.200 0.137 0.000 1.070 332 S CB 1.948 65.242 63.200 0.155 0.000 1.004 332 S HN 0.285 nan 8.310 nan 0.000 0.493 333 V N 3.380 123.362 119.914 0.113 0.000 2.385 333 V HA 0.361 4.481 4.120 -0.000 0.000 0.277 333 V C 0.305 176.439 176.094 0.067 0.000 1.012 333 V CA -0.611 61.740 62.300 0.086 0.000 0.832 333 V CB 0.966 32.832 31.823 0.072 0.000 1.028 333 V HN 1.014 nan 8.190 nan 0.000 0.436 334 S N 2.043 117.775 115.700 0.055 0.000 2.694 334 S HA 0.360 4.830 4.470 -0.000 0.000 0.278 334 S C 0.676 175.298 174.600 0.037 0.000 1.152 334 S CA -0.566 57.658 58.200 0.040 0.000 1.010 334 S CB 1.182 64.403 63.200 0.035 0.000 1.104 334 S HN 0.546 nan 8.310 nan 0.000 0.547 335 D N 0.355 120.773 120.400 0.030 0.000 2.269 335 D HA 0.003 4.643 4.640 -0.000 0.000 0.208 335 D C 1.728 178.047 176.300 0.031 0.000 0.963 335 D CA 1.109 55.127 54.000 0.029 0.000 0.864 335 D CB -0.045 40.769 40.800 0.024 0.000 0.936 335 D HN 0.482 nan 8.370 nan 0.000 0.505 336 S N -1.091 114.624 115.700 0.026 0.000 2.506 336 S HA 0.116 4.585 4.470 -0.000 0.000 0.230 336 S C 0.521 175.132 174.600 0.019 0.000 1.066 336 S CA -0.177 58.036 58.200 0.021 0.000 0.940 336 S CB 0.283 63.491 63.200 0.014 0.000 0.818 336 S HN 0.082 nan 8.310 nan 0.000 0.518 340 A N 2.837 125.727 122.820 0.117 0.000 2.644 340 A HA 0.594 4.914 4.320 -0.000 0.000 0.343 340 A C -0.011 177.597 177.584 0.040 0.000 1.324 340 A CA -0.582 51.546 52.037 0.152 0.000 0.846 340 A CB -0.064 19.111 19.000 0.292 0.000 1.128 340 A HN 0.816 nan 8.150 nan 0.000 0.484 341 H N 1.771 120.904 119.070 0.106 0.000 2.615 341 H HA 0.261 4.817 4.556 -0.000 0.000 0.363 341 H C -2.207 173.175 175.328 0.089 0.000 1.148 341 H CA -0.867 55.230 56.048 0.081 0.000 1.401 341 H CB 0.861 30.658 29.762 0.059 0.000 1.461 341 H HN 0.399 nan 8.280 nan 0.000 0.588 342 P HA 0.080 nan 4.420 nan 0.000 0.277 342 P C 0.029 177.409 177.300 0.134 0.000 1.271 342 P CA -0.567 62.625 63.100 0.153 0.000 0.795 342 P CB 0.809 32.583 31.700 0.123 0.000 1.101 343 I N 0.580 121.216 120.570 0.110 0.000 2.471 343 I HA 0.142 4.312 4.170 -0.000 0.000 0.286 343 I C 0.974 177.129 176.117 0.064 0.000 1.079 343 I CA 0.270 61.620 61.300 0.083 0.000 1.398 343 I CB -0.755 37.292 38.000 0.078 0.000 1.403 343 I HN 0.563 nan 8.210 nan 0.000 0.530 352 E N 0.639 120.906 120.200 0.111 0.000 2.408 352 E HA 0.414 4.764 4.350 -0.000 0.000 0.259 352 E C -1.990 174.633 176.600 0.038 0.000 1.110 352 E CA -1.510 54.950 56.400 0.100 0.000 0.929 352 E CB 0.060 29.788 29.700 0.046 0.000 0.971 352 E HN 0.189 nan 8.360 nan 0.000 0.438 353 P HA -0.089 nan 4.420 nan 0.000 0.269 353 P C 0.183 177.429 177.300 -0.091 0.000 1.200 353 P CA 0.276 63.228 63.100 -0.246 0.000 0.779 353 P CB 0.157 31.689 31.700 -0.280 0.000 0.841 354 L N -2.570 118.616 121.223 -0.062 0.000 2.966 354 L HA 0.623 4.963 4.340 -0.000 0.000 0.262 354 L C -0.554 176.308 176.870 -0.014 0.000 1.165 354 L CA -0.207 54.623 54.840 -0.017 0.000 0.978 354 L CB -0.330 41.739 42.059 0.017 0.000 1.337 354 L HN 0.389 nan 8.230 nan 0.000 0.563 355 W N 1.738 122.896 121.300 -0.237 0.000 4.294 355 W HA 0.524 5.183 4.660 -0.001 0.000 0.266 355 W C -2.014 174.428 176.519 -0.129 0.000 1.296 355 W CA -0.372 56.831 57.345 -0.238 0.000 1.302 355 W CB 0.623 29.791 29.460 -0.486 0.000 1.188 355 W HN 0.341 nan 8.180 nan 0.000 0.519 356 Q N 4.196 123.465 119.800 -0.884 0.000 2.511 356 Q HA 0.811 5.151 4.340 -0.000 0.000 0.289 356 Q C -1.776 173.539 176.000 -1.141 0.000 1.021 356 Q CA -1.069 54.240 55.803 -0.823 0.000 0.785 356 Q CB 2.503 31.018 28.738 -0.372 0.000 1.472 356 Q HN 0.639 nan 8.270 nan 0.000 0.411 357 C N 1.512 120.366 119.300 -0.743 0.000 2.871 357 C HA 0.573 5.033 4.460 -0.000 0.000 0.378 357 C C -2.895 171.994 174.990 -0.169 0.000 1.052 357 C CA -1.030 57.711 59.018 -0.463 0.000 1.250 357 C CB 1.518 28.980 27.740 -0.463 0.000 1.689 357 C HN 0.773 nan 8.230 nan 0.000 0.506 358 P HA 0.152 nan 4.420 nan 0.000 0.271 358 P C 0.836 178.144 177.300 0.014 0.000 1.226 358 P CA 0.059 63.139 63.100 -0.034 0.000 0.765 358 P CB 0.847 32.531 31.700 -0.027 0.000 0.835 359 V N 4.497 124.432 119.914 0.035 0.000 2.439 359 V HA -0.310 3.810 4.120 -0.000 0.000 0.253 359 V C 2.441 178.577 176.094 0.070 0.000 1.074 359 V CA 2.369 64.708 62.300 0.064 0.000 1.076 359 V CB -1.181 30.678 31.823 0.060 0.000 0.664 359 V HN 0.665 nan 8.190 nan 0.000 0.461 360 R N 0.680 121.215 120.500 0.057 0.000 2.120 360 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 360 R C 2.038 178.384 176.300 0.077 0.000 1.123 360 R CA 1.676 57.817 56.100 0.068 0.000 0.975 360 R CB -0.593 29.737 30.300 0.050 0.000 0.866 360 R HN 0.438 nan 8.270 nan 0.000 0.446 361 L N 1.588 122.852 121.223 0.069 0.000 2.313 361 L HA 0.084 4.424 4.340 -0.000 0.000 0.214 361 L C 0.534 177.470 176.870 0.109 0.000 1.119 361 L CA -0.078 54.813 54.840 0.084 0.000 0.809 361 L CB -0.050 42.048 42.059 0.066 0.000 0.933 361 L HN -0.026 nan 8.230 nan 0.000 0.449 362 V N 0.894 120.873 119.914 0.109 0.000 2.599 362 V HA -0.077 4.042 4.120 -0.000 0.000 0.300 362 V C 1.482 177.631 176.094 0.092 0.000 1.034 362 V CA 1.079 63.452 62.300 0.120 0.000 1.115 362 V CB 0.862 32.761 31.823 0.127 0.000 0.934 362 V HN 0.472 nan 8.190 nan 0.000 0.485 363 T N 1.468 116.075 114.554 0.089 0.000 3.056 363 T HA 0.266 4.616 4.350 -0.000 0.000 0.243 363 T C 0.022 174.774 174.700 0.086 0.000 0.995 363 T CA 0.088 62.221 62.100 0.055 0.000 1.091 363 T CB 0.227 69.093 68.868 -0.003 0.000 0.990 363 T HN 0.332 nan 8.240 nan 0.000 0.464 364 F N 1.813 121.725 119.950 -0.064 0.000 2.578 364 F HA 0.729 5.256 4.527 0.000 0.000 0.311 364 F C -1.417 174.342 175.800 -0.068 0.000 1.094 364 F CA -1.762 56.192 58.000 -0.077 0.000 0.923 364 F CB 1.989 40.923 39.000 -0.111 0.000 1.230 364 F HN 0.353 nan 8.300 nan 0.000 0.450 365 I N 1.562 121.848 120.570 -0.473 0.000 3.279 365 I HA 1.086 5.256 4.170 -0.000 0.000 0.315 365 I C -0.510 175.403 176.117 -0.340 0.000 1.187 365 I CA -1.000 60.139 61.300 -0.268 0.000 0.953 365 I CB 2.205 40.188 38.000 -0.029 0.000 1.279 365 I HN 0.890 nan 8.210 nan 0.000 0.465 366 G N 0.958 109.619 108.800 -0.231 0.000 2.350 366 G HA2 0.366 4.326 3.960 -0.000 0.000 0.304 366 G HA3 0.366 4.326 3.960 -0.000 0.000 0.304 366 G C -1.809 173.075 174.900 -0.027 0.000 1.421 366 G CA -0.689 44.378 45.100 -0.055 0.000 0.934 366 G HN 0.621 nan 8.290 nan 0.000 0.632 367 V N 0.783 120.743 119.914 0.077 0.000 2.607 367 V HA 0.676 4.796 4.120 -0.000 0.000 0.289 367 V C 1.514 177.607 176.094 -0.003 0.000 1.053 367 V CA 0.703 63.040 62.300 0.062 0.000 0.996 367 V CB 1.175 33.014 31.823 0.027 0.000 0.995 367 V HN 1.336 nan 8.190 nan 0.000 0.476 368 G N 2.615 111.400 108.800 -0.026 0.000 2.494 368 G HA2 0.425 4.384 3.960 -0.000 0.000 0.270 368 G HA3 0.425 4.384 3.960 -0.000 0.000 0.270 368 G C 1.129 176.014 174.900 -0.024 0.000 1.423 368 G CA 0.135 45.218 45.100 -0.028 0.000 1.055 368 G HN 0.865 nan 8.290 nan 0.000 0.536 369 R N -0.930 119.561 120.500 -0.016 0.000 2.193 369 R HA 0.031 4.371 4.340 -0.000 0.000 0.229 369 R C 0.917 177.212 176.300 -0.009 0.000 1.110 369 R CA 1.801 57.895 56.100 -0.010 0.000 0.988 369 R CB -0.747 29.553 30.300 0.000 0.000 0.871 369 R HN 0.578 nan 8.270 nan 0.000 0.458 370 D N -0.942 119.452 120.400 -0.010 0.000 2.441 370 D HA 0.295 4.935 4.640 -0.000 0.000 0.231 370 D C -2.119 174.132 176.300 -0.081 0.000 1.073 370 D CA -2.751 51.244 54.000 -0.009 0.000 0.850 370 D CB 1.849 42.677 40.800 0.045 0.000 1.062 370 D HN -0.079 nan 8.370 nan 0.000 0.524 371 P HA -0.157 nan 4.420 nan 0.000 0.221 371 P C 0.480 177.602 177.300 -0.297 0.000 1.141 371 P CA 1.202 64.174 63.100 -0.214 0.000 0.794 371 P CB 0.132 31.669 31.700 -0.272 0.000 0.764 372 H N -1.903 116.939 119.070 -0.381 0.000 2.462 372 H HA 0.004 4.560 4.556 -0.001 0.000 0.292 372 H C 0.873 175.833 175.328 -0.613 0.000 1.049 372 H CA 1.210 56.822 56.048 -0.727 0.000 1.334 372 H CB -0.320 28.456 29.762 -1.644 0.000 1.404 372 H HN 0.163 nan 8.280 nan 0.000 0.544 373 T N -1.817 112.581 114.554 -0.259 0.000 2.909 373 T HA 0.331 4.681 4.350 -0.000 0.000 0.286 373 T C -0.603 174.124 174.700 0.044 0.000 1.002 373 T CA -0.816 61.224 62.100 -0.100 0.000 1.074 373 T CB 1.409 70.229 68.868 -0.080 0.000 0.984 373 T HN 0.113 nan 8.240 nan 0.000 0.495 374 F N 1.282 121.211 119.950 -0.035 0.000 2.529 374 F HA 0.720 5.247 4.527 0.000 0.000 0.320 374 F C -0.160 175.674 175.800 0.056 0.000 1.118 374 F CA -0.505 57.497 58.000 0.003 0.000 0.915 374 F CB 1.644 40.642 39.000 -0.004 0.000 1.161 374 F HN 1.021 nan 8.300 nan 0.000 0.445 375 G N 4.900 113.209 108.800 -0.818 0.000 2.574 375 G HA2 0.702 4.661 3.960 -0.000 0.000 0.299 375 G HA3 0.702 4.661 3.960 -0.000 0.000 0.299 375 G C -2.308 172.148 174.900 -0.740 0.000 1.298 375 G CA -0.971 43.783 45.100 -0.576 0.000 0.952 375 G HN 1.006 nan 8.290 nan 0.000 0.477 376 L N -1.078 119.959 121.223 -0.310 0.000 2.513 376 L HA 0.764 5.103 4.340 -0.000 0.000 0.261 376 L C -1.081 175.827 176.870 0.064 0.000 0.945 376 L CA -0.973 53.801 54.840 -0.109 0.000 0.848 376 L CB 1.634 43.706 42.059 0.022 0.000 1.334 376 L HN 0.442 nan 8.230 nan 0.000 0.407 377 I N 2.317 122.953 120.570 0.110 0.000 2.412 377 I HA 0.890 5.060 4.170 -0.000 0.000 0.296 377 I C 0.060 176.270 176.117 0.155 0.000 0.987 377 I CA -0.721 60.653 61.300 0.123 0.000 1.180 377 I CB 1.949 39.988 38.000 0.065 0.000 1.340 377 I HN 0.940 nan 8.210 nan 0.000 0.455 378 A N 4.013 126.950 122.820 0.195 0.000 2.374 378 A HA 0.394 4.714 4.320 -0.000 0.000 0.305 378 A C -0.956 176.792 177.584 0.273 0.000 1.053 378 A CA -0.602 51.555 52.037 0.201 0.000 0.726 378 A CB 1.300 20.415 19.000 0.192 0.000 1.229 378 A HN 0.677 nan 8.150 nan 0.000 0.431 379 D N 2.745 123.329 120.400 0.308 0.000 2.346 379 D HA 0.142 4.782 4.640 -0.000 0.000 0.267 379 D C 0.463 176.879 176.300 0.193 0.000 1.320 379 D CA 0.321 54.580 54.000 0.432 0.000 0.951 379 D CB 0.427 41.471 40.800 0.406 0.000 1.079 379 D HN 0.488 nan 8.370 nan 0.000 0.509 380 L N 3.358 124.655 121.223 0.123 0.000 2.370 380 L HA 0.288 4.628 4.340 -0.000 0.000 0.191 380 L C 2.055 178.921 176.870 -0.006 0.000 1.203 380 L CA 0.462 55.333 54.840 0.051 0.000 0.825 380 L CB -0.405 41.686 42.059 0.054 0.000 1.048 380 L HN 0.500 nan 8.230 nan 0.000 0.487 381 G N -0.774 107.995 108.800 -0.052 0.000 3.158 381 G HA2 0.076 4.036 3.960 -0.000 0.000 0.204 381 G HA3 0.076 4.036 3.960 -0.000 0.000 0.204 381 G C 1.042 175.892 174.900 -0.084 0.000 1.226 381 G CA 1.160 46.217 45.100 -0.072 0.000 1.039 381 G HN 0.707 nan 8.290 nan 0.000 0.496 382 R N -2.743 117.721 120.500 -0.060 0.000 1.364 382 R HA -0.258 4.082 4.340 -0.000 0.000 0.054 382 R C 1.666 177.918 176.300 -0.080 0.000 0.950 382 R CA 2.800 58.874 56.100 -0.043 0.000 1.972 382 R CB -1.919 28.361 30.300 -0.033 0.000 0.282 382 R HN 2.006 nan 8.270 nan 0.000 0.723 383 Q N -0.146 119.562 119.800 -0.152 0.000 2.318 383 Q HA 0.719 5.058 4.340 -0.000 0.000 0.371 383 Q C 0.231 175.965 176.000 -0.443 0.000 0.896 383 Q CA 0.979 56.649 55.803 -0.222 0.000 1.134 383 Q CB 0.539 29.205 28.738 -0.120 0.000 1.329 383 Q HN 2.050 nan 8.270 nan 0.000 0.413 384 S N -0.436 114.850 115.700 -0.690 0.000 2.556 384 S HA 0.824 5.294 4.470 -0.000 0.000 0.280 384 S C -1.770 172.369 174.600 -0.769 0.000 1.141 384 S CA -0.367 57.360 58.200 -0.788 0.000 0.883 384 S CB 0.669 63.675 63.200 -0.324 0.000 1.103 384 S HN 0.540 nan 8.310 nan 0.000 0.453 385 F N 2.901 122.862 119.950 0.019 0.000 2.495 385 F HA 0.609 5.136 4.527 -0.000 0.000 0.327 385 F C 0.597 176.417 175.800 0.033 0.000 1.103 385 F CA -0.895 57.121 58.000 0.028 0.000 0.949 385 F CB 1.543 40.554 39.000 0.020 0.000 1.142 385 F HN 0.323 nan 8.300 nan 0.000 0.457 386 Q N 1.435 121.372 119.800 0.228 0.000 2.204 386 Q HA 0.536 4.876 4.340 -0.000 0.000 0.254 386 Q C -0.905 175.194 176.000 0.165 0.000 0.981 386 Q CA -0.618 55.286 55.803 0.169 0.000 0.897 386 Q CB 2.773 31.616 28.738 0.174 0.000 1.273 386 Q HN 0.839 nan 8.270 nan 0.000 0.464 387 C N 0.518 119.891 119.300 0.122 0.000 2.516 387 C HA 0.816 5.276 4.460 -0.000 0.000 0.338 387 C C -0.949 174.056 174.990 0.025 0.000 1.132 387 C CA -0.246 58.815 59.018 0.073 0.000 1.310 387 C CB 0.218 27.965 27.740 0.012 0.000 1.898 387 C HN 0.821 nan 8.230 nan 0.000 0.452 388 A N 4.292 127.125 122.820 0.023 0.000 2.337 388 A HA 0.975 5.295 4.320 -0.000 0.000 0.329 388 A C -0.194 177.170 177.584 -0.367 0.000 1.146 388 A CA 0.112 52.042 52.037 -0.179 0.000 0.800 388 A CB 1.263 20.170 19.000 -0.155 0.000 1.220 388 A HN 2.013 nan 8.150 nan 0.000 0.472 389 A N 0.942 123.352 122.820 -0.683 0.000 2.469 389 A HA 0.939 5.258 4.320 -0.000 0.000 0.299 389 A C -1.246 175.750 177.584 -0.980 0.000 1.098 389 A CA -0.444 51.237 52.037 -0.592 0.000 0.737 389 A CB 0.906 19.661 19.000 -0.408 0.000 1.312 389 A HN 0.829 nan 8.150 nan 0.000 0.414 390 F N -0.182 119.682 119.950 -0.144 0.000 2.613 390 F HA 0.539 5.066 4.527 -0.000 0.000 0.310 390 F C -0.546 175.254 175.800 0.001 0.000 1.085 390 F CA -0.619 57.340 58.000 -0.068 0.000 0.945 390 F CB 1.537 40.558 39.000 0.035 0.000 1.298 390 F HN 0.723 nan 8.300 nan 0.000 0.455 391 W N 3.116 124.442 121.300 0.045 0.000 2.478 391 W HA 0.643 5.303 4.660 -0.001 0.000 0.318 391 W C -1.744 174.882 176.519 0.178 0.000 1.062 391 W CA -0.951 56.436 57.345 0.069 0.000 1.210 391 W CB 1.704 31.182 29.460 0.031 0.000 1.325 391 W HN 0.498 nan 8.180 nan 0.000 0.496 392 C N 5.528 124.765 119.300 -0.105 0.000 2.481 392 C HA 0.273 4.732 4.460 -0.000 0.000 0.324 392 C C 1.194 176.219 174.990 0.058 0.000 1.170 392 C CA -0.506 58.550 59.018 0.065 0.000 1.361 392 C CB 1.753 29.498 27.740 0.009 0.000 1.977 392 C HN 0.740 nan 8.230 nan 0.000 0.459 393 Q N 2.048 121.996 119.800 0.247 0.000 2.123 393 Q HA -0.037 4.302 4.340 -0.000 0.000 0.196 393 Q C -0.351 175.727 176.000 0.131 0.000 0.958 393 Q CA 1.183 57.180 55.803 0.323 0.000 0.841 393 Q CB -0.468 28.480 28.738 0.350 0.000 0.915 393 Q HN 0.690 nan 8.270 nan 0.000 0.455 394 P HA -0.141 nan 4.420 nan 0.000 0.223 394 P C -0.653 176.508 177.300 -0.231 0.000 1.144 394 P CA 1.727 64.772 63.100 -0.091 0.000 0.783 394 P CB -0.043 31.575 31.700 -0.138 0.000 0.771 395 H N -4.965 114.042 119.070 -0.104 0.000 2.913 395 H HA 0.124 4.680 4.556 -0.000 0.000 0.220 395 H C -0.189 175.047 175.328 -0.153 0.000 1.137 395 H CA -0.412 55.502 56.048 -0.223 0.000 1.758 395 H CB -1.462 28.144 29.762 -0.260 0.000 1.631 395 H HN -0.094 nan 8.280 nan 0.000 0.407 396 A N 1.620 124.482 122.820 0.070 0.000 2.235 396 A HA 0.298 4.618 4.320 -0.000 0.000 0.208 396 A C 2.330 179.924 177.584 0.017 0.000 1.172 396 A CA 1.323 53.368 52.037 0.013 0.000 0.786 396 A CB -1.056 17.974 19.000 0.049 0.000 0.804 396 A HN 1.212 nan 8.150 nan 0.000 0.479 397 G N 0.316 109.284 108.800 0.280 0.000 2.421 397 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.216 397 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.216 397 G C 1.539 176.428 174.900 -0.019 0.000 1.171 397 G CA 1.118 46.310 45.100 0.154 0.000 0.775 397 G HN 0.609 nan 8.290 nan 0.000 0.543 398 G N 0.812 109.580 108.800 -0.054 0.000 2.476 398 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 398 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 398 G C 1.749 176.444 174.900 -0.341 0.000 1.164 398 G CA 1.236 46.284 45.100 -0.086 0.000 0.768 398 G HN 0.434 nan 8.290 nan 0.000 0.560 399 L N 0.997 121.833 121.223 -0.646 0.000 1.976 399 L HA 0.020 4.360 4.340 -0.000 0.000 0.209 399 L C 2.885 179.192 176.870 -0.938 0.000 1.071 399 L CA 2.664 56.775 54.840 -1.215 0.000 0.746 399 L CB -1.157 40.282 42.059 -1.032 0.000 0.890 399 L HN 0.229 nan 8.230 nan 0.000 0.432 400 S N -0.698 114.507 115.700 -0.825 0.000 2.378 400 S HA -0.289 4.180 4.470 -0.000 0.000 0.229 400 S C 1.963 176.369 174.600 -0.323 0.000 1.052 400 S CA 1.776 59.598 58.200 -0.630 0.000 1.084 400 S CB -0.485 62.631 63.200 -0.141 0.000 0.950 400 S HN 0.615 nan 8.310 nan 0.000 0.440 401 E N 1.084 121.149 120.200 -0.225 0.000 2.070 401 E HA -0.158 4.191 4.350 -0.000 0.000 0.197 401 E C 2.418 178.938 176.600 -0.134 0.000 1.004 401 E CA 1.347 57.669 56.400 -0.131 0.000 0.805 401 E CB -0.920 28.734 29.700 -0.077 0.000 0.744 401 E HN 0.640 nan 8.360 nan 0.000 0.451 402 A N 0.945 123.645 122.820 -0.199 0.000 1.877 402 A HA -0.149 4.170 4.320 -0.000 0.000 0.216 402 A C 2.657 180.164 177.584 -0.130 0.000 1.186 402 A CA 1.716 53.675 52.037 -0.131 0.000 0.620 402 A CB -0.699 18.221 19.000 -0.133 0.000 0.822 402 A HN 0.149 nan 8.150 nan 0.000 0.443 403 V N 0.143 119.922 119.914 -0.226 0.000 2.343 403 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 403 V C 2.721 178.799 176.094 -0.027 0.000 1.051 403 V CA 2.325 64.559 62.300 -0.110 0.000 1.036 403 V CB -0.956 30.800 31.823 -0.111 0.000 0.654 403 V HN 0.800 nan 8.190 nan 0.000 0.451 404 Q N 0.401 120.175 119.800 -0.044 0.000 2.020 404 Q HA -0.225 4.114 4.340 -0.000 0.000 0.202 404 Q C 2.284 178.271 176.000 -0.021 0.000 0.982 404 Q CA 2.204 57.989 55.803 -0.029 0.000 0.838 404 Q CB -0.388 28.322 28.738 -0.047 0.000 0.899 404 Q HN 0.580 nan 8.270 nan 0.000 0.423 405 A N 0.885 123.690 122.820 -0.025 0.000 1.948 405 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 405 A C 2.304 179.894 177.584 0.009 0.000 1.177 405 A CA 1.998 54.030 52.037 -0.008 0.000 0.636 405 A CB -1.141 17.855 19.000 -0.008 0.000 0.815 405 A HN 0.620 nan 8.150 nan 0.000 0.449 406 A N -0.797 122.029 122.820 0.010 0.000 1.877 406 A HA -0.045 4.274 4.320 -0.000 0.000 0.216 406 A C 1.678 179.287 177.584 0.041 0.000 1.186 406 A CA 1.191 53.244 52.037 0.027 0.000 0.620 406 A CB -1.318 17.699 19.000 0.028 0.000 0.822 406 A HN 0.585 nan 8.150 nan 0.000 0.443 410 Q N 0.868 120.712 119.800 0.074 0.000 2.030 410 Q HA -0.240 4.099 4.340 -0.000 0.000 0.204 410 Q C 2.005 178.059 176.000 0.090 0.000 0.986 410 Q CA 3.032 58.879 55.803 0.072 0.000 0.843 410 Q CB -0.620 28.165 28.738 0.079 0.000 0.904 410 Q HN 0.734 nan 8.270 nan 0.000 0.420 411 Y N 0.502 120.807 120.300 0.009 0.000 2.128 411 Y HA -0.251 4.299 4.550 -0.001 0.000 0.284 411 Y C 2.324 178.228 175.900 0.007 0.000 1.154 411 Y CA 2.405 60.510 58.100 0.009 0.000 1.149 411 Y CB -0.353 38.111 38.460 0.006 0.000 0.976 411 Y HN 0.270 nan 8.280 nan 0.000 0.505 412 Q N 0.993 120.809 119.800 0.026 0.000 2.170 412 Q HA -0.192 4.148 4.340 -0.000 0.000 0.203 412 Q C 2.360 178.305 176.000 -0.093 0.000 0.976 412 Q CA 2.347 58.117 55.803 -0.055 0.000 0.858 412 Q CB -0.201 28.566 28.738 0.048 0.000 0.907 412 Q HN 0.635 nan 8.270 nan 0.000 0.433 413 K N -0.266 120.102 120.400 -0.053 0.000 2.097 413 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 413 K C 2.154 178.708 176.600 -0.076 0.000 1.050 413 K CA 1.459 57.718 56.287 -0.046 0.000 0.938 413 K CB -1.092 31.398 32.500 -0.017 0.000 0.718 413 K HN 0.459 nan 8.250 nan 0.000 0.442 414 C N -0.341 118.891 119.300 -0.112 0.000 2.485 414 C HA 0.222 4.682 4.460 -0.000 0.000 0.277 414 C C 2.490 177.373 174.990 -0.179 0.000 1.376 414 C CA 0.249 59.193 59.018 -0.122 0.000 1.759 414 C CB -0.688 26.991 27.740 -0.100 0.000 1.970 414 C HN 0.645 nan 8.230 nan 0.000 0.509 415 L N 1.775 122.820 121.223 -0.296 0.000 1.976 415 L HA -0.024 4.316 4.340 -0.000 0.000 0.209 415 L C 1.390 178.166 176.870 -0.156 0.000 1.071 415 L CA 2.029 56.686 54.840 -0.306 0.000 0.746 415 L CB -0.417 41.385 42.059 -0.428 0.000 0.890 415 L HN 0.353 nan 8.230 nan 0.000 0.432 416 V N -3.179 116.663 119.914 -0.121 0.000 3.302 416 V HA 0.909 5.029 4.120 -0.000 0.000 0.316 416 V C -0.011 176.049 176.094 -0.058 0.000 1.111 416 V CA -0.452 61.806 62.300 -0.071 0.000 1.029 416 V CB 0.761 32.553 31.823 -0.052 0.000 1.170 416 V HN 0.323 nan 8.190 nan 0.000 0.452 417 A N 0.000 122.796 122.820 -0.039 0.000 2.254 417 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 417 A CA 0.000 52.019 52.037 -0.031 0.000 0.836 417 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 417 A HN 0.000 nan 8.150 nan 0.000 0.486