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_A 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 0.000 174.699 174.700 -0.002 0.000 1.109 278 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 278 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 279 S N 1.444 117.143 115.700 -0.001 0.000 2.548 279 S HA 0.599 5.068 4.470 -0.000 0.000 0.286 279 S C -1.077 173.523 174.600 0.001 0.000 1.098 279 S CA -0.668 57.533 58.200 0.001 0.000 0.930 279 S CB 2.359 65.561 63.200 0.004 0.000 1.070 279 S HN 0.460 nan 8.310 nan 0.000 0.480 280 E N 2.016 122.217 120.200 0.002 0.000 2.344 280 E HA 0.327 4.676 4.350 -0.000 0.000 0.270 280 E C -1.314 175.290 176.600 0.005 0.000 1.021 280 E CA 0.071 56.472 56.400 0.002 0.000 0.887 280 E CB 0.380 30.081 29.700 0.003 0.000 0.997 280 E HN 0.459 nan 8.360 nan 0.000 0.429 281 L N 5.908 127.133 121.223 0.003 0.000 2.372 281 L HA 0.566 4.906 4.340 -0.000 0.000 0.274 281 L C -0.596 176.279 176.870 0.009 0.000 0.988 281 L CA -0.577 54.268 54.840 0.009 0.000 0.833 281 L CB 1.089 43.152 42.059 0.008 0.000 1.236 281 L HN 0.650 nan 8.230 nan 0.000 0.410 282 R N 4.564 125.073 120.500 0.015 0.000 2.604 282 R HA 0.505 4.845 4.340 -0.000 0.000 0.261 282 R C -1.918 174.395 176.300 0.022 0.000 1.080 282 R CA -0.623 55.487 56.100 0.016 0.000 0.917 282 R CB 1.879 32.186 30.300 0.011 0.000 1.252 282 R HN 0.543 nan 8.270 nan 0.000 0.456 283 I N 3.349 123.934 120.570 0.025 0.000 2.353 283 I HA 0.209 4.378 4.170 -0.000 0.000 0.293 283 I C 0.672 176.805 176.117 0.027 0.000 0.992 283 I CA -0.585 60.732 61.300 0.028 0.000 1.268 283 I CB 1.691 39.708 38.000 0.028 0.000 1.387 283 I HN 0.735 nan 8.210 nan 0.000 0.478 284 C N 4.823 124.140 119.300 0.029 0.000 2.735 284 C HA 0.221 4.681 4.460 -0.000 0.000 0.271 284 C C 0.809 175.816 174.990 0.028 0.000 1.281 284 C CA -0.045 58.988 59.018 0.026 0.000 1.719 284 C CB -0.802 26.953 27.740 0.024 0.000 2.024 284 C HN 0.855 nan 8.230 nan 0.000 0.566 285 R N -0.565 119.957 120.500 0.037 0.000 3.231 285 R HA 0.417 4.757 4.340 -0.000 0.000 0.279 285 R C -2.107 174.227 176.300 0.057 0.000 0.990 285 R CA -0.643 55.481 56.100 0.040 0.000 0.879 285 R CB 0.043 30.360 30.300 0.029 0.000 1.289 285 R HN 0.154 nan 8.270 nan 0.000 0.529 286 I N 2.298 122.907 120.570 0.065 0.000 2.499 286 I HA 0.188 4.357 4.170 -0.000 0.000 0.288 286 I C 1.028 177.191 176.117 0.077 0.000 1.048 286 I CA -1.167 60.187 61.300 0.089 0.000 1.062 286 I CB 2.100 40.175 38.000 0.125 0.000 1.238 286 I HN 0.855 nan 8.210 nan 0.000 0.426 287 N N 5.510 124.249 118.700 0.066 0.000 2.513 287 N HA -0.127 4.613 4.740 -0.000 0.000 0.187 287 N C -0.091 175.454 175.510 0.057 0.000 1.056 287 N CA 1.166 54.239 53.050 0.037 0.000 0.907 287 N CB 0.249 38.745 38.487 0.014 0.000 0.954 287 N HN 0.612 nan 8.380 nan 0.000 0.445 288 K N -0.737 119.731 120.400 0.113 0.000 2.512 288 K HA 0.178 4.498 4.320 -0.000 0.000 0.263 288 K C -0.023 176.707 176.600 0.216 0.000 0.966 288 K CA -0.528 55.847 56.287 0.147 0.000 0.851 288 K CB 1.938 34.551 32.500 0.190 0.000 1.395 288 K HN 0.137 nan 8.250 nan 0.000 0.440 289 E N -0.715 119.540 120.200 0.091 0.000 2.541 289 E HA 0.068 4.417 4.350 -0.000 0.000 0.219 289 E C 0.098 176.418 176.600 -0.466 0.000 0.922 289 E CA -0.183 56.198 56.400 -0.032 0.000 1.095 289 E CB 0.967 30.642 29.700 -0.042 0.000 1.112 289 E HN 0.381 nan 8.360 nan 0.000 0.516 290 S N -0.341 115.104 115.700 -0.426 0.000 2.667 290 S HA 0.865 5.335 4.470 -0.000 0.000 0.292 290 S C -0.097 174.285 174.600 -0.364 0.000 1.126 290 S CA -0.205 57.623 58.200 -0.620 0.000 0.881 290 S CB 2.297 65.326 63.200 -0.285 0.000 1.132 290 S HN 0.350 nan 8.310 nan 0.000 0.492 291 G N 0.658 109.307 108.800 -0.251 0.000 2.411 291 G HA2 0.521 4.481 3.960 -0.000 0.000 0.295 291 G HA3 0.521 4.481 3.960 -0.000 0.000 0.295 291 G C -3.609 171.378 174.900 0.145 0.000 1.542 291 G CA -0.836 44.331 45.100 0.113 0.000 0.814 291 G HN 0.619 nan 8.290 nan 0.000 0.557 292 P HA 0.166 nan 4.420 nan 0.000 0.271 292 P C 1.670 179.174 177.300 0.340 0.000 1.216 292 P CA 0.014 63.231 63.100 0.195 0.000 0.771 292 P CB 1.012 32.788 31.700 0.127 0.000 0.864 293 C N 1.237 120.727 119.300 0.317 0.000 2.401 293 C HA -0.134 4.326 4.460 -0.000 0.000 0.286 293 C C 2.538 177.596 174.990 0.113 0.000 1.332 293 C CA 1.308 60.462 59.018 0.227 0.000 1.795 293 C CB -2.690 25.096 27.740 0.076 0.000 1.922 293 C HN 0.665 nan 8.230 nan 0.000 0.520 294 T N -1.261 113.364 114.554 0.118 0.000 2.897 294 T HA 0.305 4.655 4.350 -0.000 0.000 0.271 294 T C 1.322 176.076 174.700 0.090 0.000 1.084 294 T CA 1.549 63.691 62.100 0.070 0.000 1.123 294 T CB -1.169 67.736 68.868 0.062 0.000 0.865 294 T HN 2.065 nan 8.240 nan 0.000 0.496 295 G N 0.248 109.151 108.800 0.172 0.000 2.796 295 G HA2 0.293 4.253 3.960 -0.000 0.000 0.226 295 G HA3 0.293 4.253 3.960 -0.000 0.000 0.226 295 G C 0.749 175.704 174.900 0.092 0.000 1.381 295 G CA 0.128 45.326 45.100 0.162 0.000 0.867 295 G HN 1.759 nan 8.290 nan 0.000 0.552 296 G N -1.195 107.640 108.800 0.058 0.000 2.179 296 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.260 296 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.260 296 G C 0.377 175.301 174.900 0.039 0.000 0.977 296 G CA 1.641 46.767 45.100 0.044 0.000 0.641 296 G HN 1.521 nan 8.290 nan 0.000 0.533 297 E N 0.577 120.803 120.200 0.044 0.000 2.366 297 E HA 0.444 4.793 4.350 -0.000 0.000 0.266 297 E C 0.165 176.758 176.600 -0.011 0.000 1.051 297 E CA -0.466 55.956 56.400 0.036 0.000 0.884 297 E CB 0.419 30.164 29.700 0.076 0.000 1.006 297 E HN 0.381 nan 8.360 nan 0.000 0.417 298 E N 4.202 124.383 120.200 -0.032 0.000 2.227 298 E HA 0.306 4.656 4.350 -0.000 0.000 0.282 298 E C -1.008 175.484 176.600 -0.179 0.000 1.015 298 E CA -0.390 55.941 56.400 -0.116 0.000 0.823 298 E CB 0.669 30.324 29.700 -0.075 0.000 1.081 298 E HN 0.414 nan 8.360 nan 0.000 0.396 299 L N 3.672 124.610 121.223 -0.474 0.000 2.350 299 L HA 0.492 4.831 4.340 -0.000 0.000 0.260 299 L C -1.187 175.286 176.870 -0.661 0.000 1.015 299 L CA -1.120 53.416 54.840 -0.508 0.000 0.821 299 L CB 1.665 43.337 42.059 -0.645 0.000 1.370 299 L HN 0.603 nan 8.230 nan 0.000 0.416 300 Y N 2.023 122.083 120.300 -0.399 0.000 2.393 300 Y HA 0.632 5.182 4.550 -0.000 0.000 0.341 300 Y C -0.546 175.265 175.900 -0.148 0.000 0.988 300 Y CA -0.859 57.085 58.100 -0.261 0.000 1.078 300 Y CB 2.134 40.503 38.460 -0.153 0.000 1.203 300 Y HN 0.310 nan 8.280 nan 0.000 0.453 301 L N 2.844 124.107 121.223 0.068 0.000 2.431 301 L HA 0.662 5.002 4.340 -0.000 0.000 0.266 301 L C -2.208 174.715 176.870 0.088 0.000 0.978 301 L CA -1.089 53.818 54.840 0.112 0.000 0.822 301 L CB 1.285 43.464 42.059 0.201 0.000 1.310 301 L HN 0.291 nan 8.230 nan 0.000 0.409 302 L N 3.593 124.860 121.223 0.074 0.000 2.307 302 L HA 0.819 5.158 4.340 -0.000 0.000 0.282 302 L C 0.332 177.231 176.870 0.047 0.000 1.051 302 L CA -0.161 54.715 54.840 0.060 0.000 0.804 302 L CB 1.001 43.090 42.059 0.049 0.000 1.197 302 L HN 1.165 nan 8.230 nan 0.000 0.431 303 C N -0.202 119.123 119.300 0.042 0.000 3.323 303 C HA 0.709 5.169 4.460 -0.000 0.000 0.324 303 C C -0.359 174.649 174.990 0.029 0.000 1.428 303 C CA -0.999 58.038 59.018 0.032 0.000 1.368 303 C CB 1.848 29.603 27.740 0.025 0.000 1.731 303 C HN 0.716 nan 8.230 nan 0.000 0.455 304 D N 0.715 121.129 120.400 0.023 0.000 2.329 304 D HA 0.307 4.947 4.640 -0.000 0.000 0.246 304 D C -0.217 176.096 176.300 0.020 0.000 1.111 304 D CA -0.045 53.967 54.000 0.020 0.000 0.941 304 D CB 0.588 41.398 40.800 0.016 0.000 1.169 304 D HN 0.516 nan 8.370 nan 0.000 0.441 305 K N 0.192 120.602 120.400 0.018 0.000 2.510 305 K HA 0.068 4.388 4.320 -0.000 0.000 0.272 305 K C -0.006 176.605 176.600 0.018 0.000 1.025 305 K CA 0.375 56.672 56.287 0.016 0.000 1.134 305 K CB -0.087 32.420 32.500 0.011 0.000 0.827 305 K HN 0.291 nan 8.250 nan 0.000 0.485 306 V N -0.323 119.604 119.914 0.021 0.000 3.156 306 V HA 0.402 4.522 4.120 -0.000 0.000 0.311 306 V C -1.122 174.990 176.094 0.030 0.000 1.208 306 V CA -1.175 61.141 62.300 0.027 0.000 1.063 306 V CB 2.246 34.090 31.823 0.034 0.000 1.098 306 V HN 0.484 nan 8.190 nan 0.000 0.452 307 Q N 1.278 121.101 119.800 0.039 0.000 2.368 307 Q HA 0.332 4.672 4.340 -0.000 0.000 0.263 307 Q C 0.772 176.810 176.000 0.062 0.000 1.009 307 Q CA -0.361 55.465 55.803 0.040 0.000 0.818 307 Q CB 1.797 30.554 28.738 0.031 0.000 1.239 307 Q HN 1.008 nan 8.270 nan 0.000 0.464 308 K N 1.546 121.985 120.400 0.065 0.000 2.228 308 K HA -0.192 4.127 4.320 -0.000 0.000 0.205 308 K C 0.810 177.464 176.600 0.090 0.000 1.045 308 K CA 1.655 58.001 56.287 0.099 0.000 0.931 308 K CB 0.284 32.831 32.500 0.079 0.000 0.727 308 K HN 0.362 nan 8.250 nan 0.000 0.458 309 E N 1.266 121.498 120.200 0.054 0.000 2.451 309 E HA 0.007 4.357 4.350 -0.000 0.000 0.194 309 E C -0.716 175.901 176.600 0.029 0.000 1.027 309 E CA 0.190 56.609 56.400 0.032 0.000 0.914 309 E CB 0.176 29.887 29.700 0.018 0.000 1.054 309 E HN 0.404 nan 8.360 nan 0.000 0.461 310 D N -0.051 120.377 120.400 0.047 0.000 3.602 310 D HA 0.288 4.927 4.640 -0.000 0.000 0.275 310 D C -1.660 174.679 176.300 0.065 0.000 1.348 310 D CA -0.288 53.737 54.000 0.041 0.000 0.768 310 D CB -0.071 40.747 40.800 0.029 0.000 1.373 310 D HN 0.124 nan 8.370 nan 0.000 0.683 311 I N 0.874 121.504 120.570 0.101 0.000 2.908 311 I HA 0.693 4.863 4.170 -0.000 0.000 0.300 311 I C -1.747 174.516 176.117 0.244 0.000 1.385 311 I CA -0.205 61.186 61.300 0.150 0.000 1.004 311 I CB 2.121 40.217 38.000 0.161 0.000 1.309 311 I HN 0.169 nan 8.210 nan 0.000 0.449 312 S N 4.602 120.439 115.700 0.229 0.000 2.535 312 S HA 0.773 5.243 4.470 -0.000 0.000 0.272 312 S C -1.637 173.047 174.600 0.141 0.000 1.149 312 S CA -0.797 57.565 58.200 0.270 0.000 0.888 312 S CB 1.356 64.614 63.200 0.095 0.000 1.110 312 S HN 0.470 nan 8.310 nan 0.000 0.463 313 V N 2.290 122.274 119.914 0.117 0.000 2.427 313 V HA 0.619 4.739 4.120 -0.000 0.000 0.286 313 V C -0.483 175.507 176.094 -0.174 0.000 1.034 313 V CA -0.499 61.691 62.300 -0.184 0.000 0.893 313 V CB 1.382 32.853 31.823 -0.586 0.000 0.982 313 V HN 0.825 nan 8.190 nan 0.000 0.452 314 V N 5.472 125.174 119.914 -0.354 0.000 2.487 314 V HA 0.514 4.633 4.120 -0.000 0.000 0.298 314 V C -0.726 174.989 176.094 -0.632 0.000 1.028 314 V CA -0.567 61.458 62.300 -0.458 0.000 0.860 314 V CB 1.586 33.023 31.823 -0.644 0.000 0.991 314 V HN 0.621 nan 8.190 nan 0.000 0.427 315 F N 3.155 122.795 119.950 -0.518 0.000 2.421 315 F HA 0.783 5.309 4.527 -0.000 0.000 0.337 315 F C 0.608 176.163 175.800 -0.408 0.000 1.105 315 F CA -0.200 57.613 58.000 -0.312 0.000 1.049 315 F CB 2.034 41.055 39.000 0.036 0.000 1.139 315 F HN 0.618 nan 8.300 nan 0.000 0.479 316 S N 0.573 116.256 115.700 -0.028 0.000 2.587 316 S HA 0.848 5.317 4.470 -0.000 0.000 0.269 316 S C -0.769 174.005 174.600 0.290 0.000 1.154 316 S CA -0.646 57.568 58.200 0.023 0.000 0.824 316 S CB 1.793 64.952 63.200 -0.068 0.000 1.118 316 S HN 0.662 nan 8.310 nan 0.000 0.462 317 T N -1.500 113.263 114.554 0.348 0.000 2.724 317 T HA 0.833 5.183 4.350 -0.000 0.000 0.274 317 T C 1.249 176.090 174.700 0.235 0.000 0.984 317 T CA -0.380 61.920 62.100 0.333 0.000 1.024 317 T CB 0.746 69.875 68.868 0.435 0.000 1.320 317 T HN 1.361 nan 8.240 nan 0.000 0.555 318 A N 0.326 123.263 122.820 0.196 0.000 2.067 318 A HA 0.150 4.470 4.320 -0.000 0.000 0.217 318 A C 2.237 179.904 177.584 0.139 0.000 1.156 318 A CA 1.460 53.582 52.037 0.142 0.000 0.683 318 A CB -1.006 18.061 19.000 0.112 0.000 0.808 318 A HN 0.947 nan 8.150 nan 0.000 0.455 319 S N -3.227 112.583 115.700 0.184 0.000 2.514 319 S HA 0.170 4.640 4.470 -0.000 0.000 0.223 319 S C 0.368 175.112 174.600 0.240 0.000 1.046 319 S CA -0.154 58.151 58.200 0.175 0.000 0.914 319 S CB -0.290 63.003 63.200 0.155 0.000 0.807 319 S HN 0.644 nan 8.310 nan 0.000 0.497 320 W N 1.517 122.866 121.300 0.081 0.000 2.941 320 W HA 0.757 5.416 4.660 -0.001 0.000 0.352 320 W C -1.151 175.428 176.519 0.101 0.000 1.368 320 W CA -0.928 56.458 57.345 0.068 0.000 1.232 320 W CB 1.116 30.610 29.460 0.057 0.000 1.586 320 W HN 0.120 nan 8.180 nan 0.000 0.649 321 E N 1.272 120.664 120.200 -1.346 0.000 3.311 321 E HA 0.327 4.677 4.350 -0.000 0.000 0.384 321 E C -1.070 174.762 176.600 -1.280 0.000 0.981 321 E CA -0.218 55.499 56.400 -1.139 0.000 0.754 321 E CB -0.047 29.402 29.700 -0.417 0.000 1.369 321 E HN 0.689 nan 8.360 nan 0.000 0.448 322 G N 2.680 110.614 108.800 -1.443 0.000 2.420 322 G HA2 0.603 4.563 3.960 -0.000 0.000 0.331 322 G HA3 0.603 4.563 3.960 -0.000 0.000 0.331 322 G C -0.882 173.865 174.900 -0.256 0.000 1.168 322 G CA -0.652 44.128 45.100 -0.533 0.000 0.936 322 G HN 0.287 nan 8.290 nan 0.000 0.479 323 R N 0.898 121.321 120.500 -0.128 0.000 2.294 323 R HA 0.594 4.934 4.340 -0.000 0.000 0.319 323 R C 0.628 176.895 176.300 -0.056 0.000 0.984 323 R CA -0.231 55.817 56.100 -0.088 0.000 0.861 323 R CB 1.171 31.423 30.300 -0.080 0.000 1.104 323 R HN 0.710 nan 8.270 nan 0.000 0.451 324 A N 2.746 125.537 122.820 -0.049 0.000 2.466 324 A HA 0.074 4.394 4.320 -0.000 0.000 0.238 324 A C -0.441 177.191 177.584 0.081 0.000 1.074 324 A CA 0.024 52.032 52.037 -0.048 0.000 0.774 324 A CB 0.271 19.128 19.000 -0.238 0.000 1.015 324 A HN 0.715 nan 8.150 nan 0.000 0.498 325 D N 0.488 120.973 120.400 0.142 0.000 2.303 325 D HA 0.609 5.248 4.640 -0.000 0.000 0.236 325 D C -1.002 175.468 176.300 0.282 0.000 1.068 325 D CA 0.084 54.150 54.000 0.109 0.000 0.830 325 D CB 0.378 41.210 40.800 0.053 0.000 1.109 325 D HN 0.414 nan 8.370 nan 0.000 0.496 326 F N 0.692 120.671 119.950 0.049 0.000 2.703 326 F HA 0.448 4.975 4.527 -0.000 0.000 0.308 326 F C -1.035 174.783 175.800 0.029 0.000 1.126 326 F CA -1.158 56.876 58.000 0.058 0.000 0.959 326 F CB 0.756 39.826 39.000 0.116 0.000 1.297 326 F HN 0.100 nan 8.300 nan 0.000 0.441 327 S N 0.738 116.523 115.700 0.142 0.000 2.654 327 S HA 0.286 4.756 4.470 -0.000 0.000 0.283 327 S C 0.594 175.292 174.600 0.164 0.000 1.180 327 S CA -0.438 57.787 58.200 0.042 0.000 1.021 327 S CB 1.576 64.804 63.200 0.047 0.000 1.018 327 S HN 0.859 nan 8.310 nan 0.000 0.532 328 Q N 1.510 121.355 119.800 0.075 0.000 2.368 328 Q HA -0.118 4.221 4.340 -0.000 0.000 0.210 328 Q C 1.957 178.030 176.000 0.121 0.000 0.982 328 Q CA 1.392 57.265 55.803 0.117 0.000 0.884 328 Q CB -0.335 28.435 28.738 0.052 0.000 0.933 328 Q HN 0.808 nan 8.270 nan 0.000 0.460 329 A N 0.787 123.667 122.820 0.101 0.000 2.167 329 A HA -0.092 4.227 4.320 -0.000 0.000 0.214 329 A C 1.101 178.746 177.584 0.102 0.000 1.151 329 A CA 0.738 52.825 52.037 0.084 0.000 0.735 329 A CB 0.202 19.238 19.000 0.060 0.000 0.802 329 A HN 0.175 nan 8.150 nan 0.000 0.467 330 D N -0.168 120.321 120.400 0.150 0.000 2.328 330 D HA 0.131 4.771 4.640 -0.000 0.000 0.221 330 D C -0.256 176.095 176.300 0.085 0.000 1.072 330 D CA 0.362 54.432 54.000 0.117 0.000 0.850 330 D CB 0.602 41.500 40.800 0.163 0.000 0.922 330 D HN 0.153 nan 8.370 nan 0.000 0.516 331 V N 1.846 121.831 119.914 0.118 0.000 2.217 331 V HA 0.043 4.163 4.120 -0.000 0.000 0.264 331 V C -0.009 176.132 176.094 0.078 0.000 1.107 331 V CA -0.755 61.592 62.300 0.079 0.000 0.913 331 V CB -0.034 31.855 31.823 0.109 0.000 1.153 331 V HN 0.097 nan 8.190 nan 0.000 0.469 332 H N 6.474 125.550 119.070 0.011 0.000 3.191 332 H HA 0.179 4.734 4.556 -0.000 0.000 0.261 332 H C 0.982 176.325 175.328 0.024 0.000 1.013 332 H CA 0.135 56.196 56.048 0.023 0.000 1.457 332 H CB 0.046 29.826 29.762 0.031 0.000 1.535 332 H HN 0.473 nan 8.280 nan 0.000 0.518 333 R N 4.066 124.337 120.500 -0.380 0.000 3.502 333 R HA -0.319 4.021 4.340 -0.000 0.000 0.266 333 R C 0.354 176.608 176.300 -0.077 0.000 1.077 333 R CA 1.199 57.148 56.100 -0.252 0.000 0.718 333 R CB -2.608 27.491 30.300 -0.334 0.000 1.120 333 R HN 1.082 nan 8.270 nan 0.000 0.457 334 Q N -2.695 117.086 119.800 -0.032 0.000 2.284 334 Q HA -0.266 4.074 4.340 -0.000 0.000 0.205 334 Q C 0.648 176.662 176.000 0.022 0.000 0.682 334 Q CA 1.924 57.729 55.803 0.004 0.000 1.401 334 Q CB -1.501 27.237 28.738 -0.000 0.000 1.643 334 Q HN 0.637 nan 8.270 nan 0.000 0.717 335 I N -4.373 116.222 120.570 0.042 0.000 3.947 335 I HA 0.747 4.916 4.170 -0.000 0.000 0.327 335 I C 0.121 176.288 176.117 0.083 0.000 1.519 335 I CA -0.117 61.218 61.300 0.059 0.000 1.122 335 I CB 1.341 39.379 38.000 0.062 0.000 1.146 335 I HN 0.209 nan 8.210 nan 0.000 0.442 336 A N 0.787 123.659 122.820 0.087 0.000 2.599 336 A HA 0.857 5.177 4.320 -0.000 0.000 0.294 336 A C -1.574 176.030 177.584 0.032 0.000 1.055 336 A CA -0.434 51.654 52.037 0.084 0.000 0.683 336 A CB 1.006 20.090 19.000 0.139 0.000 1.278 336 A HN 0.184 nan 8.150 nan 0.000 0.412 337 I N 1.142 121.694 120.570 -0.030 0.000 2.607 337 I HA 0.445 4.614 4.170 -0.000 0.000 0.290 337 I C -1.004 174.982 176.117 -0.218 0.000 1.129 337 I CA -0.992 60.221 61.300 -0.146 0.000 1.042 337 I CB 2.345 40.166 38.000 -0.298 0.000 1.242 337 I HN 0.361 nan 8.210 nan 0.000 0.421 338 V N 6.644 126.372 119.914 -0.310 0.000 2.347 338 V HA 0.509 4.628 4.120 -0.000 0.000 0.280 338 V C -0.423 175.519 176.094 -0.254 0.000 1.021 338 V CA -0.399 61.578 62.300 -0.539 0.000 0.847 338 V CB 0.789 32.196 31.823 -0.694 0.000 0.990 338 V HN 0.594 nan 8.190 nan 0.000 0.444 339 F N 2.521 122.351 119.950 -0.199 0.000 2.790 339 F HA 0.811 5.338 4.527 -0.000 0.000 0.337 339 F C -0.601 175.181 175.800 -0.029 0.000 1.163 339 F CA -1.674 56.307 58.000 -0.032 0.000 0.997 339 F CB 1.662 40.661 39.000 -0.002 0.000 1.437 339 F HN 0.112 nan 8.300 nan 0.000 0.512 340 K N 1.077 121.702 120.400 0.375 0.000 2.376 340 K HA 0.387 4.707 4.320 -0.000 0.000 0.257 340 K C -0.975 175.747 176.600 0.202 0.000 0.939 340 K CA -0.850 55.548 56.287 0.185 0.000 0.809 340 K CB 2.004 34.560 32.500 0.094 0.000 1.121 340 K HN 0.880 nan 8.250 nan 0.000 0.425 341 T N 1.173 115.751 114.554 0.040 0.000 2.902 341 T HA 0.131 4.481 4.350 -0.000 0.000 0.301 341 T C -1.981 172.590 174.700 -0.216 0.000 1.012 341 T CA -1.248 60.655 62.100 -0.329 0.000 1.151 341 T CB 0.249 68.865 68.868 -0.420 0.000 0.946 341 T HN 0.296 nan 8.240 nan 0.000 0.542 342 P HA 0.268 nan 4.420 nan 0.000 0.275 342 P C -2.547 174.829 177.300 0.128 0.000 1.228 342 P CA -1.911 61.172 63.100 -0.028 0.000 0.786 342 P CB -0.030 31.675 31.700 0.009 0.000 0.927 343 P HA 0.021 nan 4.420 nan 0.000 0.271 343 P C -0.442 176.804 177.300 -0.090 0.000 1.216 343 P CA 0.057 63.185 63.100 0.047 0.000 0.776 343 P CB 0.299 32.005 31.700 0.011 0.000 0.881 344 Y N 2.438 122.361 120.300 -0.630 0.000 2.379 344 Y HA -0.033 4.517 4.550 -0.000 0.000 0.337 344 Y C 2.072 177.413 175.900 -0.931 0.000 1.238 344 Y CA -0.246 57.138 58.100 -1.193 0.000 1.405 344 Y CB 0.463 38.078 38.460 -1.408 0.000 1.310 344 Y HN 0.631 nan 8.280 nan 0.000 0.569 345 E N 1.910 120.888 120.200 -2.037 0.000 2.048 345 E HA -0.308 4.041 4.350 -0.000 0.000 0.202 345 E C -0.147 175.916 176.600 -0.894 0.000 1.021 345 E CA 1.796 57.364 56.400 -1.387 0.000 0.825 345 E CB -0.252 28.546 29.700 -1.503 0.000 0.756 345 E HN 0.691 nan 8.360 nan 0.000 0.454 346 D N 0.477 120.240 120.400 -1.061 0.000 2.456 346 D HA 0.080 4.719 4.640 -0.000 0.000 0.219 346 D C 0.808 176.955 176.300 -0.255 0.000 1.126 346 D CA -0.175 53.536 54.000 -0.482 0.000 0.890 346 D CB 0.690 41.289 40.800 -0.335 0.000 1.025 346 D HN 0.245 nan 8.370 nan 0.000 0.511 347 L N 2.415 123.522 121.223 -0.192 0.000 2.610 347 L HA 0.014 4.354 4.340 -0.000 0.000 0.232 347 L C 0.837 177.682 176.870 -0.043 0.000 1.149 347 L CA 0.546 55.329 54.840 -0.095 0.000 0.872 347 L CB 0.073 42.081 42.059 -0.085 0.000 0.992 347 L HN 0.224 nan 8.230 nan 0.000 0.447 348 E N 0.909 121.081 120.200 -0.047 0.000 3.388 348 E HA 0.201 4.550 4.350 -0.000 0.000 0.214 348 E C 0.004 176.602 176.600 -0.003 0.000 1.040 348 E CA -0.295 56.092 56.400 -0.022 0.000 1.327 348 E CB 0.108 29.789 29.700 -0.032 0.000 1.243 348 E HN 0.286 nan 8.360 nan 0.000 0.444 349 I N -2.555 118.029 120.570 0.023 0.000 2.823 349 I HA 0.321 4.491 4.170 -0.000 0.000 0.290 349 I C 1.148 177.281 176.117 0.026 0.000 1.091 349 I CA -0.163 61.161 61.300 0.041 0.000 1.365 349 I CB 1.736 39.784 38.000 0.080 0.000 1.427 349 I HN 0.013 nan 8.210 nan 0.000 0.583 350 S N 1.753 117.467 115.700 0.023 0.000 2.506 350 S HA 0.178 4.648 4.470 -0.000 0.000 0.230 350 S C 0.737 175.346 174.600 0.015 0.000 1.066 350 S CA 0.035 58.245 58.200 0.015 0.000 0.940 350 S CB 0.055 63.263 63.200 0.012 0.000 0.818 350 S HN 0.763 nan 8.310 nan 0.000 0.518 351 E N 1.717 121.928 120.200 0.018 0.000 2.222 351 E HA 0.525 4.874 4.350 -0.000 0.000 0.267 351 E C -2.744 173.861 176.600 0.009 0.000 0.963 351 E CA -2.562 53.845 56.400 0.012 0.000 0.837 351 E CB 0.913 30.621 29.700 0.013 0.000 1.183 351 E HN 0.238 nan 8.360 nan 0.000 0.403 352 P HA 0.140 nan 4.420 nan 0.000 0.272 352 P C -0.836 176.448 177.300 -0.025 0.000 1.230 352 P CA -0.277 62.812 63.100 -0.017 0.000 0.788 352 P CB 0.608 32.288 31.700 -0.033 0.000 0.949 353 V N 0.946 120.829 119.914 -0.052 0.000 2.488 353 V HA 0.304 4.424 4.120 -0.000 0.000 0.293 353 V C 0.121 176.194 176.094 -0.035 0.000 1.027 353 V CA -0.641 61.616 62.300 -0.072 0.000 0.862 353 V CB 1.367 33.044 31.823 -0.243 0.000 1.008 353 V HN 0.659 nan 8.190 nan 0.000 0.428 354 T N 2.653 117.205 114.554 -0.002 0.000 2.856 354 T HA 0.756 5.106 4.350 -0.000 0.000 0.292 354 T C -0.166 174.600 174.700 0.111 0.000 0.980 354 T CA -0.397 61.714 62.100 0.018 0.000 1.091 354 T CB 1.577 70.441 68.868 -0.007 0.000 0.936 354 T HN 0.906 nan 8.240 nan 0.000 0.503 355 V N 0.944 120.971 119.914 0.188 0.000 3.155 355 V HA 0.652 4.772 4.120 -0.000 0.000 0.313 355 V C -0.359 175.844 176.094 0.182 0.000 1.162 355 V CA -1.568 60.893 62.300 0.269 0.000 1.048 355 V CB 1.489 33.616 31.823 0.507 0.000 1.092 355 V HN 0.991 nan 8.190 nan 0.000 0.447 356 N N -0.221 118.574 118.700 0.158 0.000 2.498 356 N HA 0.667 5.407 4.740 -0.000 0.000 0.287 356 N C -1.314 174.101 175.510 -0.157 0.000 1.097 356 N CA -0.533 52.570 53.050 0.087 0.000 0.973 356 N CB 1.890 40.517 38.487 0.233 0.000 1.153 356 N HN 0.597 nan 8.380 nan 0.000 0.472 357 V N 3.275 123.047 119.914 -0.236 0.000 2.483 357 V HA 0.569 4.688 4.120 -0.000 0.000 0.297 357 V C -0.894 175.026 176.094 -0.290 0.000 1.027 357 V CA -0.707 61.225 62.300 -0.612 0.000 0.855 357 V CB 0.286 31.654 31.823 -0.759 0.000 0.995 357 V HN 0.587 nan 8.190 nan 0.000 0.424 358 F N 2.856 122.659 119.950 -0.245 0.000 2.686 358 F HA 0.826 5.353 4.527 -0.000 0.000 0.311 358 F C -1.238 174.486 175.800 -0.125 0.000 1.128 358 F CA -1.568 56.343 58.000 -0.149 0.000 0.946 358 F CB 1.249 40.191 39.000 -0.097 0.000 1.336 358 F HN 0.245 nan 8.300 nan 0.000 0.457 359 L N 2.048 123.396 121.223 0.209 0.000 2.350 359 L HA 0.576 4.915 4.340 -0.000 0.000 0.275 359 L C -0.382 176.610 176.870 0.203 0.000 1.099 359 L CA -0.458 54.457 54.840 0.124 0.000 0.808 359 L CB 1.417 43.514 42.059 0.063 0.000 1.149 359 L HN 0.782 nan 8.230 nan 0.000 0.442 360 Q N 3.067 122.959 119.800 0.153 0.000 2.271 360 Q HA 0.380 4.720 4.340 -0.000 0.000 0.268 360 Q C -1.142 174.908 176.000 0.083 0.000 1.021 360 Q CA -0.794 55.090 55.803 0.134 0.000 0.802 360 Q CB 2.039 30.890 28.738 0.188 0.000 1.282 360 Q HN 0.584 nan 8.270 nan 0.000 0.431 361 R N 2.148 122.681 120.500 0.056 0.000 2.615 361 R HA 0.171 4.510 4.340 -0.000 0.000 0.270 361 R C 0.433 176.753 176.300 0.033 0.000 1.081 361 R CA -0.219 55.907 56.100 0.042 0.000 1.154 361 R CB 0.684 31.001 30.300 0.027 0.000 1.063 361 R HN 0.544 nan 8.270 nan 0.000 0.519 362 L N 0.703 121.942 121.223 0.026 0.000 2.408 362 L HA -0.022 4.318 4.340 -0.000 0.000 0.215 362 L C 2.428 179.303 176.870 0.008 0.000 1.081 362 L CA 1.251 56.099 54.840 0.014 0.000 0.840 362 L CB -0.700 41.363 42.059 0.006 0.000 1.002 362 L HN 0.838 nan 8.230 nan 0.000 0.468 363 T N -1.815 112.745 114.554 0.009 0.000 2.746 363 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 363 T C 1.066 175.768 174.700 0.003 0.000 1.039 363 T CA 1.600 63.703 62.100 0.005 0.000 1.142 363 T CB -0.270 68.601 68.868 0.006 0.000 0.866 363 T HN 0.375 nan 8.240 nan 0.000 0.444 364 D N -0.280 120.123 120.400 0.004 0.000 2.620 364 D HA 0.281 4.921 4.640 -0.000 0.000 0.260 364 D C 1.387 177.688 176.300 0.000 0.000 1.367 364 D CA 0.007 54.008 54.000 0.000 0.000 0.805 364 D CB -0.602 40.197 40.800 -0.002 0.000 1.096 364 D HN 0.507 nan 8.370 nan 0.000 0.488 365 G N 0.330 109.134 108.800 0.007 0.000 2.243 365 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.276 365 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.276 365 G C 0.495 175.397 174.900 0.003 0.000 0.997 365 G CA 0.775 45.881 45.100 0.011 0.000 0.693 365 G HN 0.455 nan 8.290 nan 0.000 0.529 366 V N 0.227 120.138 119.914 -0.006 0.000 2.673 366 V HA 0.263 4.383 4.120 -0.000 0.000 0.303 366 V C 1.312 177.390 176.094 -0.026 0.000 1.046 366 V CA -0.047 62.238 62.300 -0.026 0.000 1.126 366 V CB 0.696 32.506 31.823 -0.022 0.000 0.934 366 V HN 0.442 nan 8.190 nan 0.000 0.487 367 C N 3.670 122.919 119.300 -0.085 0.000 2.423 367 C HA 0.782 5.242 4.460 -0.000 0.000 0.378 367 C C 0.799 175.718 174.990 -0.118 0.000 1.244 367 C CA -0.515 58.430 59.018 -0.121 0.000 1.978 367 C CB 1.560 29.041 27.740 -0.432 0.000 2.252 367 C HN 1.021 nan 8.230 nan 0.000 0.526 368 S N -0.207 115.445 115.700 -0.080 0.000 2.767 368 S HA 0.506 4.976 4.470 -0.000 0.000 0.300 368 S C -0.708 173.841 174.600 -0.086 0.000 1.123 368 S CA -0.632 57.540 58.200 -0.047 0.000 0.992 368 S CB 0.405 63.616 63.200 0.019 0.000 1.138 368 S HN 0.752 nan 8.310 nan 0.000 0.550 369 E N 1.766 121.940 120.200 -0.043 0.000 2.408 369 E HA 0.271 4.620 4.350 -0.000 0.000 0.259 369 E C -2.127 174.487 176.600 0.024 0.000 1.110 369 E CA -1.349 55.028 56.400 -0.038 0.000 0.929 369 E CB 0.132 29.822 29.700 -0.017 0.000 0.971 369 E HN 0.497 nan 8.360 nan 0.000 0.438 370 P HA 0.327 nan 4.420 nan 0.000 0.287 370 P C -1.310 176.034 177.300 0.073 0.000 1.279 370 P CA -0.601 62.582 63.100 0.138 0.000 0.867 370 P CB 1.214 33.038 31.700 0.208 0.000 1.127 371 L N 3.109 124.363 121.223 0.051 0.000 2.362 371 L HA 0.543 4.883 4.340 -0.000 0.000 0.271 371 L C -2.386 174.500 176.870 0.026 0.000 1.002 371 L CA -2.495 52.363 54.840 0.029 0.000 0.818 371 L CB 1.935 44.006 42.059 0.019 0.000 1.298 371 L HN 0.264 nan 8.230 nan 0.000 0.420 372 P HA 0.156 nan 4.420 nan 0.000 0.276 372 P C -1.322 176.028 177.300 0.083 0.000 1.253 372 P CA 0.082 63.211 63.100 0.049 0.000 0.766 372 P CB 0.377 32.092 31.700 0.025 0.000 0.845 373 F N 3.192 123.102 119.950 -0.066 0.000 2.561 373 F HA 0.484 5.011 4.527 -0.000 0.000 0.313 373 F C -0.721 175.033 175.800 -0.076 0.000 1.126 373 F CA -0.245 57.710 58.000 -0.075 0.000 0.918 373 F CB 2.268 41.206 39.000 -0.104 0.000 1.199 373 F HN 0.312 nan 8.300 nan 0.000 0.444 374 T N 3.582 117.623 114.554 -0.855 0.000 2.863 374 T HA 0.538 4.888 4.350 -0.000 0.000 0.285 374 T C -1.299 173.013 174.700 -0.647 0.000 1.009 374 T CA -0.286 61.512 62.100 -0.504 0.000 0.989 374 T CB 0.835 69.534 68.868 -0.281 0.000 1.004 374 T HN 0.501 nan 8.240 nan 0.000 0.455 375 Y N 2.407 122.580 120.300 -0.212 0.000 2.320 375 Y HA 0.603 5.153 4.550 -0.000 0.000 0.324 375 Y C 0.002 175.825 175.900 -0.128 0.000 1.190 375 Y CA -0.929 57.100 58.100 -0.118 0.000 1.215 375 Y CB 1.075 39.422 38.460 -0.187 0.000 1.221 375 Y HN 0.434 nan 8.280 nan 0.000 0.486 376 L N 4.197 125.488 121.223 0.114 0.000 2.333 376 L HA 0.575 4.915 4.340 -0.000 0.000 0.269 376 L C -2.257 174.653 176.870 0.067 0.000 1.010 376 L CA -2.955 51.914 54.840 0.049 0.000 0.818 376 L CB 0.978 43.047 42.059 0.015 0.000 1.306 376 L HN 0.414 nan 8.230 nan 0.000 0.430 377 P HA 0.280 nan 4.420 nan 0.000 0.272 377 P C -0.518 176.804 177.300 0.037 0.000 1.248 377 P CA -0.188 62.932 63.100 0.035 0.000 0.799 377 P CB 0.473 32.185 31.700 0.020 0.000 0.997 378 R N 0.000 120.517 120.500 0.029 0.000 2.786 378 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 378 R CA 0.000 56.115 56.100 0.025 0.000 0.921 378 R CB 0.000 30.316 30.300 0.027 0.000 0.687 378 R HN 0.000 nan 8.270 nan 0.000 0.535