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 3jv6_1_E DATA FIRST_RESID 278 DATA SEQUENCE TSELRICRIN KESGPCTGGE ELYLLCDKVQ KEDISVVFST ASWEGRADFS DATA SEQUENCE QADVHRQIAI VFKTPPYEDL EISEPVTVNV FLQRLTDGVC SEPLPFTYLP DATA SEQUENCE R 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 278 T HA 0.000 nan 4.350 nan 0.000 0.228 278 T C 0.000 174.702 174.700 0.003 0.000 1.109 278 T CA 0.000 62.101 62.100 0.002 0.000 1.349 278 T CB 0.000 68.870 68.868 0.003 0.000 0.612 279 S N 0.642 116.346 115.700 0.005 0.000 2.595 279 S HA 0.627 5.097 4.470 -0.000 0.000 0.281 279 S C -1.475 173.130 174.600 0.008 0.000 1.117 279 S CA -0.494 57.710 58.200 0.007 0.000 0.873 279 S CB 1.868 65.074 63.200 0.010 0.000 1.108 279 S HN 0.621 nan 8.310 nan 0.000 0.477 280 E N 2.116 122.321 120.200 0.008 0.000 2.331 280 E HA 0.397 4.747 4.350 -0.000 0.000 0.272 280 E C -1.342 175.266 176.600 0.015 0.000 1.036 280 E CA -0.235 56.171 56.400 0.009 0.000 0.864 280 E CB 0.635 30.339 29.700 0.008 0.000 1.035 280 E HN 0.533 nan 8.360 nan 0.000 0.408 281 L N 5.249 126.481 121.223 0.015 0.000 2.343 281 L HA 0.528 4.868 4.340 -0.000 0.000 0.278 281 L C -0.371 176.514 176.870 0.026 0.000 0.996 281 L CA -0.430 54.425 54.840 0.026 0.000 0.831 281 L CB 1.394 43.471 42.059 0.030 0.000 1.232 281 L HN 0.529 nan 8.230 nan 0.000 0.413 282 R N 4.645 125.164 120.500 0.031 0.000 2.604 282 R HA 0.511 4.851 4.340 -0.000 0.000 0.261 282 R C -1.870 174.452 176.300 0.036 0.000 1.080 282 R CA -0.601 55.517 56.100 0.031 0.000 0.917 282 R CB 1.817 32.130 30.300 0.020 0.000 1.252 282 R HN 0.546 nan 8.270 nan 0.000 0.456 283 I N 3.517 124.111 120.570 0.041 0.000 2.353 283 I HA 0.205 4.375 4.170 -0.000 0.000 0.293 283 I C 0.841 176.978 176.117 0.033 0.000 0.992 283 I CA -0.626 60.699 61.300 0.042 0.000 1.268 283 I CB 1.678 39.709 38.000 0.051 0.000 1.387 283 I HN 0.709 nan 8.210 nan 0.000 0.478 284 C N 4.664 123.982 119.300 0.031 0.000 2.611 284 C HA 0.189 4.649 4.460 -0.000 0.000 0.282 284 C C 0.947 175.952 174.990 0.025 0.000 1.321 284 C CA 0.085 59.118 59.018 0.025 0.000 1.747 284 C CB -0.618 27.136 27.740 0.022 0.000 2.124 284 C HN 0.838 nan 8.230 nan 0.000 0.531 285 R N -0.678 119.841 120.500 0.030 0.000 2.825 285 R HA 0.491 4.831 4.340 -0.000 0.000 0.274 285 R C -2.064 174.258 176.300 0.038 0.000 1.026 285 R CA -0.642 55.476 56.100 0.030 0.000 0.867 285 R CB 0.297 30.609 30.300 0.020 0.000 1.268 285 R HN 0.151 nan 8.270 nan 0.000 0.491 286 I N 2.362 122.958 120.570 0.042 0.000 2.499 286 I HA 0.164 4.334 4.170 -0.000 0.000 0.288 286 I C 0.906 177.050 176.117 0.046 0.000 1.048 286 I CA -1.089 60.241 61.300 0.051 0.000 1.062 286 I CB 2.152 40.199 38.000 0.077 0.000 1.238 286 I HN 0.826 nan 8.210 nan 0.000 0.426 287 N N 5.198 123.916 118.700 0.030 0.000 2.417 287 N HA -0.149 4.590 4.740 -0.000 0.000 0.187 287 N C -0.051 175.485 175.510 0.043 0.000 1.027 287 N CA 1.217 54.274 53.050 0.011 0.000 0.891 287 N CB 0.100 38.572 38.487 -0.025 0.000 0.956 287 N HN 0.573 nan 8.380 nan 0.000 0.442 288 K N -1.047 119.412 120.400 0.097 0.000 2.512 288 K HA 0.215 4.535 4.320 -0.000 0.000 0.263 288 K C -0.017 176.749 176.600 0.277 0.000 0.966 288 K CA -0.549 55.838 56.287 0.167 0.000 0.851 288 K CB 2.047 34.675 32.500 0.213 0.000 1.395 288 K HN 0.123 nan 8.250 nan 0.000 0.440 289 E N -0.710 119.636 120.200 0.244 0.000 2.541 289 E HA 0.086 4.436 4.350 -0.000 0.000 0.219 289 E C -0.039 176.470 176.600 -0.151 0.000 0.922 289 E CA -0.223 56.298 56.400 0.201 0.000 1.095 289 E CB 1.064 30.798 29.700 0.058 0.000 1.112 289 E HN 0.355 nan 8.360 nan 0.000 0.516 290 S N -0.181 115.431 115.700 -0.147 0.000 2.667 290 S HA 0.865 5.335 4.470 -0.000 0.000 0.292 290 S C -0.054 174.436 174.600 -0.184 0.000 1.126 290 S CA -0.234 57.691 58.200 -0.459 0.000 0.881 290 S CB 2.349 65.427 63.200 -0.203 0.000 1.132 290 S HN 0.329 nan 8.310 nan 0.000 0.492 291 G N 0.653 109.334 108.800 -0.199 0.000 2.404 291 G HA2 0.509 4.469 3.960 -0.000 0.000 0.298 291 G HA3 0.509 4.469 3.960 -0.000 0.000 0.298 291 G C -3.636 171.368 174.900 0.172 0.000 1.577 291 G CA -0.832 44.373 45.100 0.175 0.000 0.847 291 G HN 0.608 nan 8.290 nan 0.000 0.598 292 P HA 0.169 nan 4.420 nan 0.000 0.271 292 P C 1.692 179.200 177.300 0.346 0.000 1.216 292 P CA -0.022 63.203 63.100 0.209 0.000 0.771 292 P CB 0.954 32.738 31.700 0.140 0.000 0.864 293 C N 1.000 120.471 119.300 0.285 0.000 2.401 293 C HA -0.137 4.323 4.460 -0.000 0.000 0.286 293 C C 2.538 177.578 174.990 0.083 0.000 1.332 293 C CA 1.292 60.398 59.018 0.146 0.000 1.795 293 C CB -2.642 25.103 27.740 0.008 0.000 1.922 293 C HN 0.663 nan 8.230 nan 0.000 0.520 294 T N -1.147 113.473 114.554 0.110 0.000 2.849 294 T HA 0.295 4.645 4.350 -0.000 0.000 0.270 294 T C 1.326 176.090 174.700 0.106 0.000 1.066 294 T CA 1.612 63.758 62.100 0.077 0.000 1.130 294 T CB -1.195 67.716 68.868 0.072 0.000 0.864 294 T HN 2.076 nan 8.240 nan 0.000 0.481 295 G N 0.191 109.106 108.800 0.191 0.000 2.782 295 G HA2 0.313 4.273 3.960 -0.000 0.000 0.228 295 G HA3 0.313 4.273 3.960 -0.000 0.000 0.228 295 G C 0.721 175.697 174.900 0.128 0.000 1.372 295 G CA 0.121 45.340 45.100 0.199 0.000 0.862 295 G HN 1.769 nan 8.290 nan 0.000 0.547 296 G N -1.164 107.692 108.800 0.093 0.000 2.159 296 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.256 296 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.256 296 G C 0.357 175.304 174.900 0.077 0.000 0.977 296 G CA 1.660 46.802 45.100 0.070 0.000 0.652 296 G HN 1.365 nan 8.290 nan 0.000 0.531 297 E N 0.416 120.675 120.200 0.099 0.000 2.343 297 E HA 0.440 4.790 4.350 -0.000 0.000 0.269 297 E C 0.169 176.817 176.600 0.080 0.000 1.047 297 E CA -0.502 55.958 56.400 0.100 0.000 0.874 297 E CB 0.468 30.255 29.700 0.145 0.000 1.033 297 E HN 0.385 nan 8.360 nan 0.000 0.409 298 E N 4.055 124.288 120.200 0.055 0.000 2.227 298 E HA 0.299 4.649 4.350 -0.000 0.000 0.282 298 E C -1.057 175.517 176.600 -0.042 0.000 1.015 298 E CA -0.371 56.029 56.400 -0.001 0.000 0.823 298 E CB 0.637 30.335 29.700 -0.002 0.000 1.081 298 E HN 0.380 nan 8.360 nan 0.000 0.396 299 L N 3.874 124.940 121.223 -0.261 0.000 2.371 299 L HA 0.468 4.808 4.340 -0.000 0.000 0.262 299 L C -1.217 175.244 176.870 -0.681 0.000 1.006 299 L CA -1.172 53.442 54.840 -0.376 0.000 0.818 299 L CB 1.475 43.309 42.059 -0.375 0.000 1.354 299 L HN 0.593 nan 8.230 nan 0.000 0.415 300 Y N 2.094 122.108 120.300 -0.478 0.000 2.377 300 Y HA 0.674 5.224 4.550 -0.000 0.000 0.339 300 Y C -0.311 175.403 175.900 -0.309 0.000 1.011 300 Y CA -0.574 57.297 58.100 -0.383 0.000 1.093 300 Y CB 2.079 40.412 38.460 -0.212 0.000 1.201 300 Y HN 0.323 nan 8.280 nan 0.000 0.455 301 L N 4.485 125.630 121.223 -0.130 0.000 2.438 301 L HA 0.644 4.984 4.340 -0.000 0.000 0.270 301 L C -2.156 174.722 176.870 0.013 0.000 0.972 301 L CA -0.895 53.933 54.840 -0.020 0.000 0.831 301 L CB 1.121 43.222 42.059 0.070 0.000 1.273 301 L HN 0.470 nan 8.230 nan 0.000 0.405 302 L N 5.321 126.564 121.223 0.033 0.000 2.307 302 L HA 0.718 5.058 4.340 -0.000 0.000 0.282 302 L C -0.009 176.881 176.870 0.034 0.000 1.051 302 L CA -0.076 54.786 54.840 0.037 0.000 0.804 302 L CB 1.382 43.463 42.059 0.036 0.000 1.197 302 L HN 0.880 nan 8.230 nan 0.000 0.431 303 C N -1.222 118.097 119.300 0.032 0.000 3.323 303 C HA 0.730 5.190 4.460 -0.000 0.000 0.324 303 C C -0.702 174.303 174.990 0.026 0.000 1.428 303 C CA -1.062 57.974 59.018 0.030 0.000 1.368 303 C CB 1.576 29.334 27.740 0.030 0.000 1.731 303 C HN 0.697 nan 8.230 nan 0.000 0.455 304 D N 0.700 121.115 120.400 0.024 0.000 2.329 304 D HA 0.303 4.943 4.640 -0.000 0.000 0.246 304 D C -0.221 176.090 176.300 0.019 0.000 1.111 304 D CA -0.072 53.940 54.000 0.019 0.000 0.941 304 D CB 0.593 41.404 40.800 0.017 0.000 1.169 304 D HN 0.497 nan 8.370 nan 0.000 0.441 305 K N 0.221 120.629 120.400 0.014 0.000 2.510 305 K HA 0.067 4.387 4.320 -0.000 0.000 0.272 305 K C 0.040 176.651 176.600 0.019 0.000 1.025 305 K CA 0.379 56.674 56.287 0.012 0.000 1.134 305 K CB -0.056 32.449 32.500 0.008 0.000 0.827 305 K HN 0.302 nan 8.250 nan 0.000 0.485 306 V N -0.282 119.646 119.914 0.023 0.000 3.156 306 V HA 0.400 4.520 4.120 -0.000 0.000 0.311 306 V C -1.201 174.915 176.094 0.037 0.000 1.208 306 V CA -1.160 61.161 62.300 0.034 0.000 1.063 306 V CB 2.289 34.139 31.823 0.045 0.000 1.098 306 V HN 0.501 nan 8.190 nan 0.000 0.452 307 Q N 1.311 121.139 119.800 0.048 0.000 2.368 307 Q HA 0.339 4.679 4.340 -0.000 0.000 0.263 307 Q C 0.679 176.721 176.000 0.071 0.000 1.009 307 Q CA -0.403 55.428 55.803 0.047 0.000 0.818 307 Q CB 1.659 30.420 28.738 0.038 0.000 1.239 307 Q HN 1.010 nan 8.270 nan 0.000 0.464 308 K N 1.339 121.784 120.400 0.074 0.000 2.362 308 K HA -0.183 4.137 4.320 -0.000 0.000 0.202 308 K C 0.749 177.405 176.600 0.093 0.000 1.045 308 K CA 1.539 57.893 56.287 0.111 0.000 0.936 308 K CB 0.281 32.837 32.500 0.093 0.000 0.747 308 K HN 0.382 nan 8.250 nan 0.000 0.467 309 E N 1.202 121.437 120.200 0.057 0.000 2.465 309 E HA 0.016 4.366 4.350 -0.000 0.000 0.195 309 E C -0.642 175.977 176.600 0.032 0.000 1.028 309 E CA 0.171 56.591 56.400 0.033 0.000 0.899 309 E CB 0.210 29.921 29.700 0.019 0.000 1.032 309 E HN 0.381 nan 8.360 nan 0.000 0.468 310 D N 0.010 120.443 120.400 0.055 0.000 3.602 310 D HA 0.276 4.916 4.640 -0.000 0.000 0.275 310 D C -1.692 174.657 176.300 0.082 0.000 1.348 310 D CA -0.272 53.759 54.000 0.052 0.000 0.768 310 D CB 0.006 40.829 40.800 0.038 0.000 1.373 310 D HN 0.112 nan 8.370 nan 0.000 0.683 311 I N 0.937 121.582 120.570 0.125 0.000 2.918 311 I HA 0.702 4.872 4.170 -0.000 0.000 0.301 311 I C -1.699 174.597 176.117 0.298 0.000 1.312 311 I CA -0.272 61.138 61.300 0.183 0.000 1.007 311 I CB 2.127 40.243 38.000 0.194 0.000 1.281 311 I HN 0.153 nan 8.210 nan 0.000 0.440 312 S N 4.888 120.747 115.700 0.266 0.000 2.535 312 S HA 0.762 5.232 4.470 -0.000 0.000 0.272 312 S C -1.607 173.085 174.600 0.154 0.000 1.149 312 S CA -0.780 57.609 58.200 0.314 0.000 0.888 312 S CB 1.397 64.679 63.200 0.138 0.000 1.110 312 S HN 0.457 nan 8.310 nan 0.000 0.463 313 V N 2.488 122.469 119.914 0.112 0.000 2.407 313 V HA 0.590 4.710 4.120 -0.000 0.000 0.278 313 V C -0.532 175.453 176.094 -0.182 0.000 1.037 313 V CA -0.440 61.773 62.300 -0.145 0.000 0.900 313 V CB 1.384 32.929 31.823 -0.463 0.000 0.983 313 V HN 0.828 nan 8.190 nan 0.000 0.459 314 V N 5.776 125.483 119.914 -0.344 0.000 2.487 314 V HA 0.504 4.624 4.120 -0.000 0.000 0.298 314 V C -0.678 175.141 176.094 -0.458 0.000 1.028 314 V CA -0.614 61.404 62.300 -0.471 0.000 0.860 314 V CB 1.567 32.924 31.823 -0.777 0.000 0.991 314 V HN 0.600 nan 8.190 nan 0.000 0.427 315 F N 3.258 122.913 119.950 -0.492 0.000 2.404 315 F HA 0.793 5.320 4.527 -0.000 0.000 0.339 315 F C 0.617 176.242 175.800 -0.291 0.000 1.105 315 F CA -0.320 57.537 58.000 -0.238 0.000 1.087 315 F CB 1.940 40.994 39.000 0.090 0.000 1.143 315 F HN 0.635 nan 8.300 nan 0.000 0.491 316 S N 0.811 116.585 115.700 0.123 0.000 2.615 316 S HA 0.807 5.277 4.470 -0.000 0.000 0.268 316 S C -0.704 174.130 174.600 0.390 0.000 1.146 316 S CA -0.362 57.949 58.200 0.185 0.000 0.818 316 S CB 1.714 64.934 63.200 0.033 0.000 1.111 316 S HN 0.776 nan 8.310 nan 0.000 0.465 317 T N -1.857 112.958 114.554 0.436 0.000 2.645 317 T HA 0.827 5.177 4.350 -0.000 0.000 0.273 317 T C 1.281 176.135 174.700 0.257 0.000 0.960 317 T CA -0.264 62.051 62.100 0.359 0.000 1.051 317 T CB 0.753 69.882 68.868 0.435 0.000 1.366 317 T HN 1.522 nan 8.240 nan 0.000 0.536 318 A N 0.285 123.228 122.820 0.205 0.000 2.067 318 A HA 0.178 4.498 4.320 -0.000 0.000 0.217 318 A C 2.311 179.984 177.584 0.149 0.000 1.156 318 A CA 1.586 53.712 52.037 0.148 0.000 0.683 318 A CB -1.026 18.042 19.000 0.113 0.000 0.808 318 A HN 1.044 nan 8.150 nan 0.000 0.455 319 S N -3.173 112.645 115.700 0.196 0.000 2.527 319 S HA 0.149 4.619 4.470 -0.000 0.000 0.227 319 S C 0.423 175.176 174.600 0.254 0.000 1.059 319 S CA -0.164 58.146 58.200 0.185 0.000 0.919 319 S CB -0.317 62.980 63.200 0.161 0.000 0.805 319 S HN 0.624 nan 8.310 nan 0.000 0.500 320 W N 1.627 122.985 121.300 0.098 0.000 2.767 320 W HA 0.739 5.399 4.660 -0.000 0.000 0.375 320 W C -0.890 175.702 176.519 0.122 0.000 1.461 320 W CA -0.866 56.535 57.345 0.092 0.000 1.415 320 W CB 1.036 30.565 29.460 0.115 0.000 1.581 320 W HN 0.152 nan 8.180 nan 0.000 0.672 321 E N 1.434 120.963 120.200 -1.118 0.000 2.933 321 E HA 0.289 4.639 4.350 -0.000 0.000 0.372 321 E C -1.121 174.759 176.600 -1.201 0.000 1.011 321 E CA -0.184 55.621 56.400 -0.990 0.000 0.704 321 E CB -0.277 29.210 29.700 -0.354 0.000 1.423 321 E HN 0.678 nan 8.360 nan 0.000 0.420 322 G N 2.905 110.821 108.800 -1.474 0.000 2.416 322 G HA2 0.599 4.559 3.960 -0.000 0.000 0.329 322 G HA3 0.599 4.559 3.960 -0.000 0.000 0.329 322 G C -0.669 174.020 174.900 -0.351 0.000 1.173 322 G CA -0.639 44.066 45.100 -0.659 0.000 0.929 322 G HN 0.274 nan 8.290 nan 0.000 0.475 323 R N 0.853 121.224 120.500 -0.215 0.000 2.294 323 R HA 0.546 4.886 4.340 -0.000 0.000 0.319 323 R C 0.539 176.736 176.300 -0.171 0.000 0.984 323 R CA -0.388 55.607 56.100 -0.174 0.000 0.861 323 R CB 1.731 31.956 30.300 -0.124 0.000 1.104 323 R HN 0.662 nan 8.270 nan 0.000 0.451 324 A N 2.516 125.195 122.820 -0.235 0.000 2.448 324 A HA 0.025 4.345 4.320 -0.000 0.000 0.239 324 A C -0.253 177.320 177.584 -0.017 0.000 1.080 324 A CA 0.125 51.992 52.037 -0.282 0.000 0.779 324 A CB 0.269 18.891 19.000 -0.630 0.000 1.026 324 A HN 0.637 nan 8.150 nan 0.000 0.499 325 D N 0.643 121.070 120.400 0.045 0.000 2.344 325 D HA 0.615 5.255 4.640 -0.000 0.000 0.239 325 D C -1.140 175.315 176.300 0.258 0.000 1.064 325 D CA 0.437 54.486 54.000 0.080 0.000 0.829 325 D CB 1.091 41.898 40.800 0.012 0.000 1.129 325 D HN 0.404 nan 8.370 nan 0.000 0.506 326 F N -0.480 119.481 119.950 0.018 0.000 2.719 326 F HA 0.453 4.980 4.527 -0.000 0.000 0.309 326 F C -0.822 174.987 175.800 0.014 0.000 1.138 326 F CA -1.167 56.855 58.000 0.036 0.000 0.943 326 F CB 0.559 39.615 39.000 0.094 0.000 1.304 326 F HN 0.086 nan 8.300 nan 0.000 0.445 327 S N 0.702 116.431 115.700 0.048 0.000 2.690 327 S HA 0.344 4.814 4.470 -0.000 0.000 0.291 327 S C 0.348 174.995 174.600 0.079 0.000 1.138 327 S CA -0.669 57.504 58.200 -0.046 0.000 1.013 327 S CB 1.754 64.952 63.200 -0.003 0.000 1.053 327 S HN 0.842 nan 8.310 nan 0.000 0.539 328 Q N 0.436 120.247 119.800 0.018 0.000 2.297 328 Q HA -0.131 4.209 4.340 -0.000 0.000 0.208 328 Q C 2.066 178.130 176.000 0.105 0.000 0.981 328 Q CA 1.414 57.266 55.803 0.082 0.000 0.876 328 Q CB -0.555 28.202 28.738 0.031 0.000 0.921 328 Q HN 0.904 nan 8.270 nan 0.000 0.446 329 A N 0.863 123.732 122.820 0.082 0.000 2.167 329 A HA -0.106 4.214 4.320 -0.000 0.000 0.214 329 A C 1.154 178.793 177.584 0.091 0.000 1.151 329 A CA 0.837 52.917 52.037 0.073 0.000 0.735 329 A CB 0.180 19.208 19.000 0.047 0.000 0.802 329 A HN 0.145 nan 8.150 nan 0.000 0.467 330 D N -0.336 120.145 120.400 0.136 0.000 2.342 330 D HA 0.155 4.795 4.640 -0.000 0.000 0.221 330 D C -0.335 176.020 176.300 0.091 0.000 1.101 330 D CA 0.337 54.400 54.000 0.105 0.000 0.837 330 D CB 0.627 41.510 40.800 0.138 0.000 0.938 330 D HN 0.115 nan 8.370 nan 0.000 0.508 331 V N 1.899 121.892 119.914 0.132 0.000 2.217 331 V HA 0.028 4.148 4.120 -0.000 0.000 0.264 331 V C -0.049 176.103 176.094 0.097 0.000 1.107 331 V CA -0.709 61.650 62.300 0.099 0.000 0.913 331 V CB 0.098 32.004 31.823 0.139 0.000 1.153 331 V HN 0.096 nan 8.190 nan 0.000 0.469 332 H N 6.489 125.555 119.070 -0.006 0.000 3.145 332 H HA 0.175 4.731 4.556 -0.000 0.000 0.263 332 H C 1.053 176.386 175.328 0.009 0.000 1.057 332 H CA 0.207 56.257 56.048 0.002 0.000 1.477 332 H CB -0.055 29.705 29.762 -0.002 0.000 1.529 332 H HN 0.471 nan 8.280 nan 0.000 0.508 333 R N 4.061 124.373 120.500 -0.312 0.000 3.516 333 R HA -0.311 4.029 4.340 -0.000 0.000 0.271 333 R C 0.347 176.587 176.300 -0.100 0.000 1.098 333 R CA 1.148 57.098 56.100 -0.251 0.000 0.732 333 R CB -2.421 27.641 30.300 -0.396 0.000 1.152 333 R HN 1.062 nan 8.270 nan 0.000 0.455 334 Q N -2.546 117.230 119.800 -0.041 0.000 2.284 334 Q HA -0.264 4.076 4.340 -0.000 0.000 0.205 334 Q C 0.753 176.756 176.000 0.005 0.000 0.682 334 Q CA 1.901 57.701 55.803 -0.005 0.000 1.401 334 Q CB -1.354 27.380 28.738 -0.007 0.000 1.643 334 Q HN 0.678 nan 8.270 nan 0.000 0.717 335 I N -4.703 115.872 120.570 0.007 0.000 3.947 335 I HA 0.724 4.894 4.170 -0.000 0.000 0.327 335 I C 0.108 176.256 176.117 0.051 0.000 1.519 335 I CA 0.081 61.397 61.300 0.027 0.000 1.122 335 I CB 1.418 39.433 38.000 0.024 0.000 1.146 335 I HN 0.156 nan 8.210 nan 0.000 0.442 336 A N 0.875 123.728 122.820 0.055 0.000 2.605 336 A HA 0.869 5.189 4.320 -0.000 0.000 0.294 336 A C -1.512 176.065 177.584 -0.012 0.000 1.062 336 A CA -0.432 51.633 52.037 0.046 0.000 0.682 336 A CB 1.162 20.230 19.000 0.115 0.000 1.278 336 A HN 0.191 nan 8.150 nan 0.000 0.410 337 I N 1.218 121.725 120.570 -0.105 0.000 2.571 337 I HA 0.421 4.591 4.170 -0.000 0.000 0.289 337 I C -1.056 174.827 176.117 -0.390 0.000 1.115 337 I CA -0.932 60.236 61.300 -0.220 0.000 1.045 337 I CB 2.249 40.071 38.000 -0.297 0.000 1.238 337 I HN 0.349 nan 8.210 nan 0.000 0.424 338 V N 6.847 126.516 119.914 -0.409 0.000 2.347 338 V HA 0.506 4.626 4.120 -0.000 0.000 0.280 338 V C -0.463 175.424 176.094 -0.344 0.000 1.021 338 V CA -0.347 61.575 62.300 -0.629 0.000 0.847 338 V CB 1.038 32.424 31.823 -0.728 0.000 0.990 338 V HN 0.574 nan 8.190 nan 0.000 0.444 339 F N 3.012 122.839 119.950 -0.205 0.000 2.764 339 F HA 0.831 5.358 4.527 -0.000 0.000 0.347 339 F C -0.612 175.145 175.800 -0.072 0.000 1.151 339 F CA -2.097 55.860 58.000 -0.073 0.000 1.021 339 F CB 1.510 40.455 39.000 -0.093 0.000 1.438 339 F HN 0.147 nan 8.300 nan 0.000 0.516 340 K N 0.709 121.351 120.400 0.404 0.000 2.345 340 K HA 0.449 4.769 4.320 -0.000 0.000 0.255 340 K C -1.014 175.635 176.600 0.081 0.000 0.934 340 K CA -0.915 55.495 56.287 0.205 0.000 0.801 340 K CB 2.000 34.559 32.500 0.100 0.000 1.137 340 K HN 0.848 nan 8.250 nan 0.000 0.424 341 T N 1.106 115.655 114.554 -0.008 0.000 2.902 341 T HA 0.133 4.483 4.350 -0.000 0.000 0.301 341 T C -2.011 172.576 174.700 -0.189 0.000 1.012 341 T CA -1.326 60.576 62.100 -0.330 0.000 1.151 341 T CB 0.141 68.909 68.868 -0.166 0.000 0.946 341 T HN 0.295 nan 8.240 nan 0.000 0.542 342 P HA 0.258 nan 4.420 nan 0.000 0.275 342 P C -2.493 174.929 177.300 0.204 0.000 1.227 342 P CA -1.854 61.235 63.100 -0.017 0.000 0.781 342 P CB 0.012 31.692 31.700 -0.033 0.000 0.906 343 P HA 0.011 nan 4.420 nan 0.000 0.271 343 P C -0.445 176.883 177.300 0.046 0.000 1.218 343 P CA 0.062 63.234 63.100 0.120 0.000 0.780 343 P CB 0.336 32.071 31.700 0.057 0.000 0.901 344 Y N 1.899 121.891 120.300 -0.513 0.000 2.379 344 Y HA -0.013 4.537 4.550 -0.000 0.000 0.337 344 Y C 2.059 177.482 175.900 -0.795 0.000 1.238 344 Y CA -0.323 57.133 58.100 -1.074 0.000 1.405 344 Y CB 0.429 38.026 38.460 -1.439 0.000 1.310 344 Y HN 0.627 nan 8.280 nan 0.000 0.569 345 E N 1.575 120.581 120.200 -1.989 0.000 2.065 345 E HA -0.293 4.057 4.350 -0.000 0.000 0.201 345 E C -0.215 175.861 176.600 -0.874 0.000 1.016 345 E CA 1.783 57.386 56.400 -1.328 0.000 0.818 345 E CB -0.128 28.658 29.700 -1.524 0.000 0.749 345 E HN 0.651 nan 8.360 nan 0.000 0.453 346 D N -0.046 119.712 120.400 -1.070 0.000 2.473 346 D HA 0.081 4.721 4.640 -0.000 0.000 0.226 346 D C 0.035 176.177 176.300 -0.263 0.000 1.089 346 D CA -0.339 53.374 54.000 -0.478 0.000 0.883 346 D CB 0.988 41.587 40.800 -0.335 0.000 1.029 346 D HN 0.089 nan 8.370 nan 0.000 0.517 347 L N 2.849 123.957 121.223 -0.193 0.000 2.675 347 L HA 0.104 4.444 4.340 -0.000 0.000 0.239 347 L C 0.969 177.809 176.870 -0.051 0.000 1.151 347 L CA 0.720 55.501 54.840 -0.099 0.000 0.905 347 L CB -0.159 41.852 42.059 -0.080 0.000 1.057 347 L HN 0.282 nan 8.230 nan 0.000 0.435 348 E N 0.823 120.990 120.200 -0.054 0.000 3.846 348 E HA 0.281 4.631 4.350 -0.000 0.000 0.216 348 E C -0.002 176.589 176.600 -0.015 0.000 1.092 348 E CA -0.167 56.215 56.400 -0.030 0.000 1.370 348 E CB 0.435 30.113 29.700 -0.036 0.000 1.227 348 E HN 0.362 nan 8.360 nan 0.000 0.442 349 I N -2.631 117.943 120.570 0.006 0.000 2.662 349 I HA 0.302 4.472 4.170 -0.000 0.000 0.291 349 I C 0.861 176.985 176.117 0.011 0.000 1.046 349 I CA -0.254 61.058 61.300 0.021 0.000 1.361 349 I CB 1.309 39.338 38.000 0.047 0.000 1.429 349 I HN -0.249 nan 8.210 nan 0.000 0.558 350 S N 1.580 117.286 115.700 0.009 0.000 2.502 350 S HA 0.164 4.634 4.470 -0.000 0.000 0.228 350 S C 0.493 175.095 174.600 0.003 0.000 1.061 350 S CA 0.181 58.384 58.200 0.005 0.000 0.935 350 S CB 0.040 63.242 63.200 0.003 0.000 0.809 350 S HN 0.667 nan 8.310 nan 0.000 0.510 351 E N 1.213 121.415 120.200 0.004 0.000 2.235 351 E HA 0.470 4.820 4.350 -0.000 0.000 0.265 351 E C -2.813 173.782 176.600 -0.009 0.000 0.940 351 E CA -2.598 53.800 56.400 -0.003 0.000 0.819 351 E CB 0.683 30.382 29.700 -0.002 0.000 1.206 351 E HN 0.006 nan 8.360 nan 0.000 0.409 352 P HA 0.112 nan 4.420 nan 0.000 0.272 352 P C -0.844 176.424 177.300 -0.052 0.000 1.223 352 P CA -0.188 62.888 63.100 -0.039 0.000 0.784 352 P CB 0.604 32.271 31.700 -0.055 0.000 0.923 353 V N 1.550 121.413 119.914 -0.083 0.000 2.483 353 V HA 0.386 4.506 4.120 -0.000 0.000 0.297 353 V C 0.171 176.202 176.094 -0.105 0.000 1.027 353 V CA -0.621 61.612 62.300 -0.112 0.000 0.855 353 V CB 1.544 33.203 31.823 -0.272 0.000 0.995 353 V HN 0.642 nan 8.190 nan 0.000 0.424 354 T N 2.584 117.095 114.554 -0.072 0.000 2.767 354 T HA 0.751 5.101 4.350 -0.000 0.000 0.288 354 T C -0.257 174.448 174.700 0.009 0.000 0.963 354 T CA -0.487 61.569 62.100 -0.074 0.000 1.019 354 T CB 1.360 70.189 68.868 -0.065 0.000 0.923 354 T HN 0.821 nan 8.240 nan 0.000 0.468 355 V N 1.343 121.285 119.914 0.045 0.000 3.166 355 V HA 0.654 4.774 4.120 -0.000 0.000 0.317 355 V C -0.212 175.931 176.094 0.082 0.000 1.136 355 V CA -1.545 60.847 62.300 0.153 0.000 1.035 355 V CB 1.351 33.398 31.823 0.374 0.000 1.110 355 V HN 0.962 nan 8.190 nan 0.000 0.450 356 N N -0.282 118.485 118.700 0.112 0.000 2.498 356 N HA 0.670 5.410 4.740 -0.000 0.000 0.287 356 N C -1.271 174.176 175.510 -0.105 0.000 1.097 356 N CA -0.524 52.570 53.050 0.072 0.000 0.973 356 N CB 1.885 40.497 38.487 0.208 0.000 1.153 356 N HN 0.597 nan 8.380 nan 0.000 0.472 357 V N 3.099 122.906 119.914 -0.179 0.000 2.588 357 V HA 0.641 4.761 4.120 -0.000 0.000 0.304 357 V C -0.783 175.241 176.094 -0.117 0.000 1.042 357 V CA -0.675 61.342 62.300 -0.470 0.000 0.877 357 V CB 0.705 32.122 31.823 -0.677 0.000 0.996 357 V HN 0.640 nan 8.190 nan 0.000 0.425 358 F N 2.517 122.386 119.950 -0.135 0.000 2.773 358 F HA 0.776 5.303 4.527 -0.000 0.000 0.314 358 F C -1.639 174.139 175.800 -0.037 0.000 1.160 358 F CA -1.463 56.497 58.000 -0.066 0.000 0.920 358 F CB 1.206 40.179 39.000 -0.046 0.000 1.323 358 F HN 0.273 nan 8.300 nan 0.000 0.457 359 L N 2.021 123.429 121.223 0.309 0.000 2.334 359 L HA 0.609 4.949 4.340 -0.000 0.000 0.277 359 L C -0.551 176.496 176.870 0.296 0.000 1.075 359 L CA -0.596 54.365 54.840 0.202 0.000 0.804 359 L CB 1.666 43.796 42.059 0.119 0.000 1.174 359 L HN 0.808 nan 8.230 nan 0.000 0.438 360 Q N 3.094 123.023 119.800 0.216 0.000 2.289 360 Q HA 0.364 4.704 4.340 -0.000 0.000 0.270 360 Q C -1.165 174.908 176.000 0.121 0.000 1.038 360 Q CA -0.841 55.079 55.803 0.195 0.000 0.812 360 Q CB 2.578 31.471 28.738 0.257 0.000 1.300 360 Q HN 0.549 nan 8.270 nan 0.000 0.427 361 R N 2.845 123.398 120.500 0.088 0.000 2.441 361 R HA 0.194 4.534 4.340 -0.000 0.000 0.284 361 R C 0.231 176.563 176.300 0.053 0.000 1.070 361 R CA -0.204 55.935 56.100 0.065 0.000 1.047 361 R CB 0.634 30.961 30.300 0.046 0.000 1.016 361 R HN 0.645 nan 8.270 nan 0.000 0.477 362 L N 2.481 123.730 121.223 0.044 0.000 2.375 362 L HA 0.038 4.378 4.340 -0.000 0.000 0.215 362 L C 2.036 178.918 176.870 0.020 0.000 1.108 362 L CA 1.251 56.108 54.840 0.029 0.000 0.830 362 L CB -0.365 41.706 42.059 0.020 0.000 0.959 362 L HN 0.754 nan 8.230 nan 0.000 0.457 363 T N 0.369 114.935 114.554 0.020 0.000 2.674 363 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 363 T C 0.948 175.655 174.700 0.012 0.000 1.039 363 T CA 1.797 63.906 62.100 0.014 0.000 1.150 363 T CB -0.212 68.664 68.868 0.014 0.000 0.864 363 T HN 0.446 nan 8.240 nan 0.000 0.427 364 D N -0.667 119.741 120.400 0.014 0.000 2.599 364 D HA 0.291 4.931 4.640 -0.000 0.000 0.249 364 D C 1.248 177.556 176.300 0.013 0.000 1.313 364 D CA 0.180 54.186 54.000 0.011 0.000 0.815 364 D CB -0.681 40.124 40.800 0.007 0.000 1.077 364 D HN 0.369 nan 8.370 nan 0.000 0.492 365 G N 0.361 109.175 108.800 0.022 0.000 2.243 365 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.276 365 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.276 365 G C 0.495 175.412 174.900 0.029 0.000 0.997 365 G CA 0.747 45.867 45.100 0.032 0.000 0.693 365 G HN 0.444 nan 8.290 nan 0.000 0.529 366 V N 0.363 120.287 119.914 0.017 0.000 2.673 366 V HA 0.271 4.391 4.120 -0.000 0.000 0.303 366 V C 1.386 177.483 176.094 0.005 0.000 1.046 366 V CA 0.006 62.304 62.300 -0.003 0.000 1.126 366 V CB 0.530 32.350 31.823 -0.005 0.000 0.934 366 V HN 0.483 nan 8.190 nan 0.000 0.487 367 C N 3.396 122.664 119.300 -0.055 0.000 2.451 367 C HA 0.830 5.290 4.460 -0.000 0.000 0.391 367 C C 0.815 175.756 174.990 -0.081 0.000 1.286 367 C CA -0.487 58.482 59.018 -0.081 0.000 1.935 367 C CB 1.401 28.889 27.740 -0.419 0.000 2.188 367 C HN 1.002 nan 8.230 nan 0.000 0.523 368 S N -0.475 115.194 115.700 -0.051 0.000 2.786 368 S HA 0.512 4.982 4.470 -0.000 0.000 0.307 368 S C -0.778 173.781 174.600 -0.068 0.000 1.121 368 S CA -0.621 57.567 58.200 -0.019 0.000 0.975 368 S CB 0.419 63.653 63.200 0.057 0.000 1.220 368 S HN 0.749 nan 8.310 nan 0.000 0.550 369 E N 1.705 121.890 120.200 -0.025 0.000 2.392 369 E HA 0.334 4.684 4.350 -0.000 0.000 0.256 369 E C -2.125 174.493 176.600 0.030 0.000 1.145 369 E CA -1.493 54.890 56.400 -0.029 0.000 0.929 369 E CB 0.209 29.904 29.700 -0.010 0.000 0.998 369 E HN 0.500 nan 8.360 nan 0.000 0.442 370 P HA 0.436 nan 4.420 nan 0.000 0.286 370 P C -1.153 176.184 177.300 0.063 0.000 1.292 370 P CA -0.603 62.569 63.100 0.120 0.000 0.842 370 P CB 1.222 33.016 31.700 0.157 0.000 1.207 371 L N 0.681 121.930 121.223 0.043 0.000 2.422 371 L HA 0.487 4.827 4.340 -0.000 0.000 0.264 371 L C -2.433 174.436 176.870 -0.001 0.000 0.984 371 L CA -1.996 52.855 54.840 0.018 0.000 0.819 371 L CB 2.148 44.216 42.059 0.015 0.000 1.330 371 L HN 0.276 nan 8.230 nan 0.000 0.410 372 P HA 0.171 nan 4.420 nan 0.000 0.271 372 P C -1.235 176.093 177.300 0.046 0.000 1.226 372 P CA 0.074 63.180 63.100 0.011 0.000 0.765 372 P CB 0.493 32.194 31.700 0.001 0.000 0.835 373 F N 3.175 123.029 119.950 -0.161 0.000 2.561 373 F HA 0.445 4.972 4.527 -0.000 0.000 0.313 373 F C -0.646 175.035 175.800 -0.199 0.000 1.126 373 F CA -0.264 57.624 58.000 -0.188 0.000 0.918 373 F CB 2.146 40.971 39.000 -0.291 0.000 1.199 373 F HN 0.317 nan 8.300 nan 0.000 0.444 374 T N 2.836 116.831 114.554 -0.932 0.000 2.829 374 T HA 0.532 4.882 4.350 -0.000 0.000 0.280 374 T C -1.072 173.130 174.700 -0.829 0.000 0.999 374 T CA -0.337 61.372 62.100 -0.652 0.000 0.983 374 T CB 0.907 69.569 68.868 -0.344 0.000 0.968 374 T HN 0.508 nan 8.240 nan 0.000 0.446 375 Y N 1.962 122.025 120.300 -0.394 0.000 2.307 375 Y HA 0.605 5.155 4.550 0.000 0.000 0.324 375 Y C 0.036 175.821 175.900 -0.192 0.000 1.238 375 Y CA -0.934 57.016 58.100 -0.251 0.000 1.280 375 Y CB 0.977 39.294 38.460 -0.238 0.000 1.248 375 Y HN 0.464 nan 8.280 nan 0.000 0.508 376 L N 3.489 124.758 121.223 0.076 0.000 2.333 376 L HA 0.584 4.924 4.340 -0.000 0.000 0.269 376 L C -2.284 174.615 176.870 0.048 0.000 1.010 376 L CA -2.385 52.470 54.840 0.026 0.000 0.818 376 L CB 1.150 43.213 42.059 0.006 0.000 1.306 376 L HN 0.408 nan 8.230 nan 0.000 0.430 377 P HA 0.391 nan 4.420 nan 0.000 0.282 377 P C -0.750 176.568 177.300 0.029 0.000 1.286 377 P CA -0.327 62.788 63.100 0.024 0.000 0.777 377 P CB 0.474 32.181 31.700 0.012 0.000 1.184 378 R N 0.000 120.514 120.500 0.023 0.000 2.786 378 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 378 R CA 0.000 56.114 56.100 0.024 0.000 0.921 378 R CB 0.000 30.315 30.300 0.025 0.000 0.687 378 R HN 0.000 nan 8.270 nan 0.000 0.535