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 3jv4_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 0.000 174.700 174.700 0.000 0.000 1.109 278 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 278 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 279 S N 0.414 116.114 115.700 0.000 0.000 2.541 279 S HA 0.696 5.166 4.470 -0.000 0.000 0.280 279 S C -2.255 172.346 174.600 0.003 0.000 1.112 279 S CA -0.375 57.826 58.200 0.002 0.000 0.925 279 S CB 1.625 64.825 63.200 0.001 0.000 1.067 279 S HN 0.566 nan 8.310 nan 0.000 0.479 280 E N 3.121 123.324 120.200 0.005 0.000 2.914 280 E HA 0.449 4.799 4.350 -0.000 0.000 0.246 280 E C -1.633 174.973 176.600 0.009 0.000 1.146 280 E CA -0.291 56.113 56.400 0.007 0.000 0.803 280 E CB 0.909 30.613 29.700 0.007 0.000 1.409 280 E HN 0.305 nan 8.360 nan 0.000 0.392 281 L N 2.371 123.600 121.223 0.010 0.000 2.316 281 L HA 0.597 4.937 4.340 -0.000 0.000 0.280 281 L C -0.279 176.600 176.870 0.015 0.000 1.006 281 L CA -0.331 54.518 54.840 0.014 0.000 0.836 281 L CB 1.040 43.110 42.059 0.019 0.000 1.221 281 L HN 0.389 nan 8.230 nan 0.000 0.418 282 R N 3.684 124.192 120.500 0.015 0.000 2.739 282 R HA 0.736 5.076 4.340 -0.000 0.000 0.271 282 R C -1.715 174.593 176.300 0.014 0.000 1.010 282 R CA -0.688 55.421 56.100 0.016 0.000 0.897 282 R CB 1.653 31.961 30.300 0.014 0.000 1.236 282 R HN 0.507 nan 8.270 nan 0.000 0.466 283 I N 3.361 123.941 120.570 0.015 0.000 2.390 283 I HA 0.210 4.380 4.170 -0.000 0.000 0.283 283 I C 0.688 176.819 176.117 0.024 0.000 1.016 283 I CA -0.878 60.431 61.300 0.015 0.000 1.151 283 I CB 1.583 39.585 38.000 0.003 0.000 1.293 283 I HN 0.764 nan 8.210 nan 0.000 0.458 284 C N 4.767 124.083 119.300 0.026 0.000 2.440 284 C HA -0.017 4.443 4.460 -0.000 0.000 0.278 284 C C 1.297 176.307 174.990 0.033 0.000 1.295 284 C CA 0.609 59.644 59.018 0.028 0.000 1.738 284 C CB -1.036 26.720 27.740 0.027 0.000 1.987 284 C HN 0.823 nan 8.230 nan 0.000 0.492 285 R N -1.221 119.303 120.500 0.040 0.000 2.829 285 R HA 0.536 4.876 4.340 -0.000 0.000 0.283 285 R C -2.065 174.273 176.300 0.062 0.000 1.013 285 R CA -0.709 55.419 56.100 0.048 0.000 0.848 285 R CB 0.328 30.651 30.300 0.038 0.000 1.291 285 R HN 0.222 nan 8.270 nan 0.000 0.496 286 I N 1.516 122.130 120.570 0.074 0.000 2.647 286 I HA 0.220 4.390 4.170 -0.000 0.000 0.295 286 I C 0.695 176.855 176.117 0.072 0.000 1.078 286 I CA -1.172 60.183 61.300 0.093 0.000 1.048 286 I CB 2.283 40.361 38.000 0.129 0.000 1.239 286 I HN 0.824 nan 8.210 nan 0.000 0.421 287 N N 3.825 122.554 118.700 0.049 0.000 2.550 287 N HA -0.034 4.706 4.740 -0.000 0.000 0.186 287 N C -0.048 175.482 175.510 0.033 0.000 1.110 287 N CA 0.737 53.793 53.050 0.009 0.000 0.912 287 N CB 0.320 38.770 38.487 -0.061 0.000 0.968 287 N HN 0.556 nan 8.380 nan 0.000 0.448 288 K N -0.272 120.182 120.400 0.091 0.000 2.523 288 K HA 0.123 4.443 4.320 -0.000 0.000 0.257 288 K C -0.339 176.443 176.600 0.304 0.000 0.932 288 K CA -0.429 55.952 56.287 0.155 0.000 0.812 288 K CB 1.899 34.493 32.500 0.157 0.000 1.326 288 K HN 0.163 nan 8.250 nan 0.000 0.433 289 E N 0.175 120.539 120.200 0.273 0.000 2.526 289 E HA 0.101 4.451 4.350 -0.000 0.000 0.208 289 E C -0.460 176.140 176.600 0.000 0.000 0.997 289 E CA -0.257 56.316 56.400 0.288 0.000 0.961 289 E CB 0.748 30.523 29.700 0.125 0.000 1.030 289 E HN 0.353 nan 8.360 nan 0.000 0.483 290 S N -0.881 114.835 115.700 0.028 0.000 2.547 290 S HA 0.784 5.254 4.470 -0.000 0.000 0.270 290 S C -0.236 174.351 174.600 -0.021 0.000 1.150 290 S CA -0.382 57.597 58.200 -0.368 0.000 0.850 290 S CB 1.890 64.954 63.200 -0.226 0.000 1.118 290 S HN 0.285 nan 8.310 nan 0.000 0.461 291 G N 0.515 109.243 108.800 -0.120 0.000 2.600 291 G HA2 0.752 4.712 3.960 -0.000 0.000 0.293 291 G HA3 0.752 4.712 3.960 -0.000 0.000 0.293 291 G C -3.514 171.349 174.900 -0.061 0.000 1.408 291 G CA -1.250 43.880 45.100 0.050 0.000 0.782 291 G HN 0.632 nan 8.290 nan 0.000 0.482 292 P HA 0.158 nan 4.420 nan 0.000 0.271 292 P C 1.561 178.880 177.300 0.031 0.000 1.220 292 P CA -0.120 62.977 63.100 -0.004 0.000 0.768 292 P CB 0.992 32.699 31.700 0.012 0.000 0.848 293 C N 1.278 120.643 119.300 0.110 0.000 2.399 293 C HA -0.083 4.377 4.460 -0.000 0.000 0.296 293 C C 2.044 177.197 174.990 0.272 0.000 1.415 293 C CA 1.022 60.236 59.018 0.326 0.000 1.798 293 C CB -2.553 25.271 27.740 0.140 0.000 1.802 293 C HN 0.512 nan 8.230 nan 0.000 0.549 294 T N 0.440 115.079 114.554 0.141 0.000 3.055 294 T HA 0.389 4.739 4.350 -0.000 0.000 0.265 294 T C 1.322 176.089 174.700 0.111 0.000 1.111 294 T CA 1.271 63.435 62.100 0.106 0.000 1.118 294 T CB -0.664 68.241 68.868 0.061 0.000 0.909 294 T HN 1.460 nan 8.240 nan 0.000 0.501 295 G N 0.164 109.025 108.800 0.101 0.000 2.880 295 G HA2 0.222 4.182 3.960 -0.000 0.000 0.617 295 G HA3 0.222 4.182 3.960 -0.000 0.000 0.617 295 G C 0.708 175.634 174.900 0.043 0.000 1.493 295 G CA -0.411 44.726 45.100 0.062 0.000 0.916 295 G HN 1.247 nan 8.290 nan 0.000 0.553 296 G N -1.037 107.782 108.800 0.032 0.000 2.192 296 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.193 296 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.193 296 G C 0.296 175.211 174.900 0.025 0.000 0.999 296 G CA 1.202 46.325 45.100 0.038 0.000 0.659 296 G HN 1.356 nan 8.290 nan 0.000 0.503 297 E N 0.765 120.970 120.200 0.008 0.000 2.366 297 E HA 0.440 4.790 4.350 -0.000 0.000 0.266 297 E C -0.134 176.458 176.600 -0.013 0.000 1.051 297 E CA -0.431 55.968 56.400 -0.002 0.000 0.884 297 E CB 0.550 30.246 29.700 -0.007 0.000 1.006 297 E HN 0.343 nan 8.360 nan 0.000 0.417 298 E N 4.188 124.372 120.200 -0.028 0.000 2.197 298 E HA 0.330 4.680 4.350 -0.000 0.000 0.281 298 E C -0.978 175.541 176.600 -0.136 0.000 0.995 298 E CA -0.414 55.939 56.400 -0.078 0.000 0.808 298 E CB 0.767 30.444 29.700 -0.039 0.000 1.093 298 E HN 0.431 nan 8.360 nan 0.000 0.394 299 L N 3.371 124.358 121.223 -0.393 0.000 2.303 299 L HA 0.527 4.867 4.340 -0.000 0.000 0.256 299 L C -1.163 175.314 176.870 -0.655 0.000 1.034 299 L CA -1.049 53.514 54.840 -0.461 0.000 0.832 299 L CB 1.783 43.505 42.059 -0.562 0.000 1.403 299 L HN 0.610 nan 8.230 nan 0.000 0.419 300 Y N 1.427 121.396 120.300 -0.552 0.000 2.462 300 Y HA 0.638 5.188 4.550 -0.000 0.000 0.346 300 Y C -0.678 175.095 175.900 -0.212 0.000 0.976 300 Y CA -1.023 56.846 58.100 -0.386 0.000 1.044 300 Y CB 2.355 40.684 38.460 -0.217 0.000 1.230 300 Y HN 0.297 nan 8.280 nan 0.000 0.455 301 L N 2.757 123.992 121.223 0.020 0.000 2.470 301 L HA 0.678 5.018 4.340 -0.000 0.000 0.268 301 L C -2.306 174.604 176.870 0.068 0.000 0.964 301 L CA -0.881 54.028 54.840 0.115 0.000 0.839 301 L CB 1.240 43.459 42.059 0.266 0.000 1.276 301 L HN 0.372 nan 8.230 nan 0.000 0.403 302 L N 4.575 125.836 121.223 0.062 0.000 2.312 302 L HA 0.861 5.201 4.340 -0.000 0.000 0.281 302 L C 0.195 177.088 176.870 0.037 0.000 1.070 302 L CA 0.101 54.970 54.840 0.049 0.000 0.805 302 L CB 1.218 43.305 42.059 0.047 0.000 1.174 302 L HN 1.103 nan 8.230 nan 0.000 0.434 303 C N -0.967 118.352 119.300 0.031 0.000 3.320 303 C HA 0.654 5.114 4.460 -0.000 0.000 0.335 303 C C -0.856 174.147 174.990 0.022 0.000 1.430 303 C CA -1.203 57.828 59.018 0.022 0.000 1.271 303 C CB 1.414 29.161 27.740 0.011 0.000 1.609 303 C HN 0.690 nan 8.230 nan 0.000 0.457 304 D N 0.849 121.259 120.400 0.018 0.000 2.339 304 D HA 0.274 4.914 4.640 -0.000 0.000 0.245 304 D C -0.162 176.147 176.300 0.015 0.000 1.115 304 D CA 0.023 54.033 54.000 0.016 0.000 0.917 304 D CB 0.533 41.341 40.800 0.014 0.000 1.192 304 D HN 0.517 nan 8.370 nan 0.000 0.428 305 K N -0.010 120.398 120.400 0.014 0.000 2.490 305 K HA 0.044 4.364 4.320 -0.000 0.000 0.264 305 K C -0.220 176.389 176.600 0.015 0.000 1.027 305 K CA 0.497 56.792 56.287 0.012 0.000 1.139 305 K CB -0.164 32.341 32.500 0.009 0.000 0.792 305 K HN 0.305 nan 8.250 nan 0.000 0.479 306 V N -0.011 119.914 119.914 0.018 0.000 2.808 306 V HA 0.224 4.344 4.120 -0.000 0.000 0.308 306 V C -0.798 175.314 176.094 0.029 0.000 1.099 306 V CA -1.253 61.062 62.300 0.026 0.000 0.920 306 V CB 1.875 33.717 31.823 0.031 0.000 1.014 306 V HN 0.664 nan 8.190 nan 0.000 0.425 307 Q N 2.875 122.693 119.800 0.031 0.000 2.344 307 Q HA 0.269 4.609 4.340 -0.000 0.000 0.253 307 Q C 1.089 177.117 176.000 0.046 0.000 1.050 307 Q CA -0.203 55.617 55.803 0.029 0.000 0.912 307 Q CB 1.468 30.219 28.738 0.022 0.000 1.258 307 Q HN 0.857 nan 8.270 nan 0.000 0.443 308 K N 3.094 123.522 120.400 0.048 0.000 2.227 308 K HA -0.312 4.008 4.320 -0.000 0.000 0.208 308 K C 1.231 177.873 176.600 0.070 0.000 1.045 308 K CA 2.136 58.465 56.287 0.070 0.000 0.931 308 K CB 0.324 32.853 32.500 0.049 0.000 0.721 308 K HN 0.669 nan 8.250 nan 0.000 0.469 309 E N 0.256 120.481 120.200 0.041 0.000 2.030 309 E HA -0.118 4.232 4.350 -0.000 0.000 0.189 309 E C 0.266 176.880 176.600 0.023 0.000 0.974 309 E CA 0.747 57.161 56.400 0.023 0.000 0.807 309 E CB -0.621 29.085 29.700 0.011 0.000 0.771 309 E HN 0.238 nan 8.360 nan 0.000 0.451 310 D N 0.512 120.929 120.400 0.028 0.000 2.468 310 D HA 0.432 5.072 4.640 -0.000 0.000 0.218 310 D C -1.081 175.248 176.300 0.049 0.000 1.155 310 D CA -0.163 53.853 54.000 0.027 0.000 0.924 310 D CB -0.113 40.698 40.800 0.019 0.000 1.029 310 D HN 0.072 nan 8.370 nan 0.000 0.515 311 I N 1.767 122.379 120.570 0.069 0.000 2.639 311 I HA 0.320 4.490 4.170 -0.000 0.000 0.293 311 I C -2.117 174.113 176.117 0.187 0.000 1.762 311 I CA -0.019 61.349 61.300 0.113 0.000 0.993 311 I CB 1.527 39.602 38.000 0.125 0.000 1.518 311 I HN 0.123 nan 8.210 nan 0.000 0.517 312 S N 5.029 120.844 115.700 0.192 0.000 2.563 312 S HA 0.716 5.186 4.470 -0.000 0.000 0.279 312 S C -1.643 173.030 174.600 0.122 0.000 1.155 312 S CA -0.515 57.842 58.200 0.261 0.000 0.928 312 S CB 1.260 64.510 63.200 0.082 0.000 1.107 312 S HN 0.614 nan 8.310 nan 0.000 0.462 313 V N 4.610 124.591 119.914 0.113 0.000 2.583 313 V HA 0.606 4.726 4.120 -0.000 0.000 0.287 313 V C -0.189 175.697 176.094 -0.347 0.000 1.051 313 V CA -0.112 62.011 62.300 -0.295 0.000 1.010 313 V CB 1.372 32.792 31.823 -0.672 0.000 0.988 313 V HN 0.709 nan 8.190 nan 0.000 0.478 314 V N 5.097 124.570 119.914 -0.735 0.000 2.760 314 V HA 0.521 4.641 4.120 -0.000 0.000 0.309 314 V C -0.970 174.419 176.094 -1.174 0.000 1.077 314 V CA -0.678 61.151 62.300 -0.784 0.000 0.910 314 V CB 2.052 33.467 31.823 -0.680 0.000 1.008 314 V HN 0.638 nan 8.190 nan 0.000 0.424 315 F N 2.559 122.212 119.950 -0.495 0.000 2.421 315 F HA 0.771 5.298 4.527 -0.000 0.000 0.337 315 F C 0.625 176.327 175.800 -0.162 0.000 1.105 315 F CA -0.272 57.634 58.000 -0.158 0.000 1.049 315 F CB 2.089 41.273 39.000 0.306 0.000 1.139 315 F HN 0.551 nan 8.300 nan 0.000 0.479 316 S N 0.332 116.200 115.700 0.281 0.000 2.618 316 S HA 0.905 5.375 4.470 -0.000 0.000 0.277 316 S C -0.481 174.369 174.600 0.416 0.000 1.138 316 S CA -0.245 58.119 58.200 0.273 0.000 0.844 316 S CB 2.181 65.621 63.200 0.400 0.000 1.127 316 S HN 0.809 nan 8.310 nan 0.000 0.474 317 T N -1.863 112.921 114.554 0.385 0.000 2.550 317 T HA 0.781 5.131 4.350 -0.000 0.000 0.256 317 T C 1.410 176.246 174.700 0.228 0.000 0.866 317 T CA -0.013 62.298 62.100 0.352 0.000 1.163 317 T CB 0.394 69.537 68.868 0.458 0.000 1.460 317 T HN 1.183 nan 8.240 nan 0.000 0.498 318 A N 1.087 124.024 122.820 0.195 0.000 1.832 318 A HA 0.149 4.469 4.320 -0.000 0.000 0.214 318 A C 2.322 179.979 177.584 0.121 0.000 1.200 318 A CA 2.376 54.490 52.037 0.130 0.000 0.610 318 A CB -1.223 17.841 19.000 0.107 0.000 0.842 318 A HN 1.457 nan 8.150 nan 0.000 0.444 319 S N -3.911 111.878 115.700 0.148 0.000 2.593 319 S HA 0.307 4.777 4.470 -0.000 0.000 0.236 319 S C -0.424 174.294 174.600 0.197 0.000 0.991 319 S CA -0.450 57.828 58.200 0.129 0.000 0.963 319 S CB -0.242 63.017 63.200 0.097 0.000 0.865 319 S HN 0.571 nan 8.310 nan 0.000 0.488 320 W N 1.541 122.859 121.300 0.030 0.000 2.844 320 W HA 0.690 5.350 4.660 0.000 0.000 0.340 320 W C -1.358 175.212 176.519 0.086 0.000 1.093 320 W CA -0.593 56.762 57.345 0.017 0.000 1.212 320 W CB 1.445 30.869 29.460 -0.059 0.000 1.422 320 W HN 0.065 nan 8.180 nan 0.000 0.515 321 E N 2.511 121.933 120.200 -1.297 0.000 2.290 321 E HA 0.551 4.901 4.350 -0.000 0.000 0.274 321 E C -0.839 174.872 176.600 -1.482 0.000 0.889 321 E CA -0.867 54.857 56.400 -1.127 0.000 0.760 321 E CB 2.028 31.487 29.700 -0.402 0.000 1.206 321 E HN 0.609 nan 8.360 nan 0.000 0.419 322 G N 2.119 110.186 108.800 -1.222 0.000 2.687 322 G HA2 0.485 4.445 3.960 -0.000 0.000 0.301 322 G HA3 0.485 4.445 3.960 -0.000 0.000 0.301 322 G C -0.962 173.881 174.900 -0.094 0.000 1.416 322 G CA -0.724 44.101 45.100 -0.459 0.000 1.005 322 G HN 0.168 nan 8.290 nan 0.000 0.509 323 R N 0.989 121.483 120.500 -0.011 0.000 2.221 323 R HA 0.611 4.951 4.340 -0.000 0.000 0.327 323 R C 0.775 177.144 176.300 0.116 0.000 1.033 323 R CA -0.073 56.042 56.100 0.025 0.000 0.887 323 R CB 1.239 31.536 30.300 -0.004 0.000 1.057 323 R HN 0.740 nan 8.270 nan 0.000 0.455 324 A N 2.204 125.127 122.820 0.172 0.000 2.425 324 A HA 0.140 4.460 4.320 -0.000 0.000 0.242 324 A C -0.256 177.491 177.584 0.272 0.000 1.077 324 A CA -0.253 51.926 52.037 0.236 0.000 0.781 324 A CB 0.199 19.314 19.000 0.192 0.000 1.020 324 A HN 0.692 nan 8.150 nan 0.000 0.494 325 D N 0.141 120.710 120.400 0.282 0.000 2.225 325 D HA 0.589 5.229 4.640 -0.000 0.000 0.248 325 D C -0.656 175.896 176.300 0.420 0.000 1.096 325 D CA 0.071 54.207 54.000 0.227 0.000 0.863 325 D CB 0.226 41.114 40.800 0.145 0.000 1.156 325 D HN 0.606 nan 8.370 nan 0.000 0.450 326 F N 0.186 120.180 119.950 0.074 0.000 2.890 326 F HA 0.410 4.937 4.527 -0.000 0.000 0.326 326 F C -1.467 174.356 175.800 0.038 0.000 1.143 326 F CA -1.100 56.940 58.000 0.067 0.000 0.906 326 F CB 0.114 39.183 39.000 0.114 0.000 1.303 326 F HN 0.241 nan 8.300 nan 0.000 0.447 327 S N 0.632 116.418 115.700 0.144 0.000 2.664 327 S HA 0.403 4.873 4.470 -0.000 0.000 0.304 327 S C 0.354 175.028 174.600 0.125 0.000 1.099 327 S CA -0.360 57.843 58.200 0.006 0.000 1.003 327 S CB 2.030 65.243 63.200 0.022 0.000 1.092 327 S HN 0.933 nan 8.310 nan 0.000 0.525 328 Q N 0.476 120.301 119.800 0.042 0.000 2.096 328 Q HA -0.194 4.146 4.340 -0.000 0.000 0.208 328 Q C 2.400 178.466 176.000 0.110 0.000 0.993 328 Q CA 1.956 57.811 55.803 0.087 0.000 0.862 328 Q CB -0.735 28.023 28.738 0.033 0.000 0.915 328 Q HN 0.944 nan 8.270 nan 0.000 0.416 329 A N 0.984 123.851 122.820 0.079 0.000 2.024 329 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 329 A C 1.381 179.017 177.584 0.086 0.000 1.164 329 A CA 1.591 53.669 52.037 0.069 0.000 0.643 329 A CB -0.292 18.737 19.000 0.049 0.000 0.806 329 A HN 0.292 nan 8.150 nan 0.000 0.451 330 D N -0.395 120.081 120.400 0.126 0.000 2.363 330 D HA 0.082 4.722 4.640 -0.000 0.000 0.226 330 D C -0.138 176.198 176.300 0.061 0.000 1.020 330 D CA 0.359 54.416 54.000 0.094 0.000 0.892 330 D CB 0.096 40.977 40.800 0.135 0.000 0.900 330 D HN 0.168 nan 8.370 nan 0.000 0.531 331 V N 1.223 121.199 119.914 0.103 0.000 2.364 331 V HA 0.050 4.170 4.120 -0.000 0.000 0.272 331 V C -0.061 176.084 176.094 0.084 0.000 1.036 331 V CA -0.653 61.691 62.300 0.073 0.000 0.880 331 V CB 1.037 32.921 31.823 0.101 0.000 0.991 331 V HN 0.054 nan 8.190 nan 0.000 0.460 332 H N 6.968 126.021 119.070 -0.027 0.000 2.761 332 H HA 0.344 4.900 4.556 -0.000 0.000 0.284 332 H C 0.713 176.040 175.328 -0.001 0.000 1.105 332 H CA -0.445 55.595 56.048 -0.013 0.000 1.352 332 H CB 0.066 29.816 29.762 -0.019 0.000 1.423 332 H HN 0.521 nan 8.280 nan 0.000 0.464 333 R N 4.359 124.695 120.500 -0.273 0.000 3.301 333 R HA -0.313 4.027 4.340 -0.000 0.000 0.249 333 R C 0.236 176.499 176.300 -0.062 0.000 0.964 333 R CA 1.141 57.124 56.100 -0.195 0.000 0.653 333 R CB -2.550 27.585 30.300 -0.275 0.000 1.043 333 R HN 1.055 nan 8.270 nan 0.000 0.454 334 Q N -2.345 117.443 119.800 -0.021 0.000 2.264 334 Q HA -0.258 4.082 4.340 -0.000 0.000 0.207 334 Q C 1.126 177.138 176.000 0.019 0.000 0.702 334 Q CA 1.956 57.763 55.803 0.006 0.000 1.411 334 Q CB -1.236 27.502 28.738 -0.000 0.000 1.717 334 Q HN 0.848 nan 8.270 nan 0.000 0.683 335 I N -4.840 115.751 120.570 0.035 0.000 4.154 335 I HA 0.656 4.826 4.170 -0.000 0.000 0.334 335 I C 0.386 176.539 176.117 0.059 0.000 1.371 335 I CA 0.078 61.407 61.300 0.047 0.000 1.110 335 I CB 0.935 38.968 38.000 0.055 0.000 1.085 335 I HN 0.101 nan 8.210 nan 0.000 0.398 336 A N 1.472 124.331 122.820 0.065 0.000 2.606 336 A HA 0.853 5.173 4.320 -0.000 0.000 0.293 336 A C -1.286 176.286 177.584 -0.019 0.000 1.082 336 A CA -0.504 51.556 52.037 0.038 0.000 0.685 336 A CB 1.522 20.559 19.000 0.062 0.000 1.284 336 A HN 0.258 nan 8.150 nan 0.000 0.408 337 I N 1.391 121.908 120.570 -0.088 0.000 2.529 337 I HA 0.287 4.457 4.170 -0.000 0.000 0.284 337 I C -0.959 174.971 176.117 -0.313 0.000 1.088 337 I CA -0.747 60.444 61.300 -0.180 0.000 1.062 337 I CB 1.962 39.824 38.000 -0.230 0.000 1.218 337 I HN 0.300 nan 8.210 nan 0.000 0.442 338 V N 7.063 126.718 119.914 -0.432 0.000 2.408 338 V HA 0.393 4.513 4.120 -0.000 0.000 0.267 338 V C -0.228 175.643 176.094 -0.373 0.000 1.047 338 V CA -0.101 61.799 62.300 -0.667 0.000 0.937 338 V CB 0.195 31.594 31.823 -0.707 0.000 0.999 338 V HN 0.552 nan 8.190 nan 0.000 0.472 339 F N 2.642 122.444 119.950 -0.247 0.000 2.650 339 F HA 0.796 5.323 4.527 -0.000 0.000 0.320 339 F C -0.593 175.196 175.800 -0.019 0.000 1.091 339 F CA -1.813 56.134 58.000 -0.088 0.000 0.962 339 F CB 1.680 40.571 39.000 -0.183 0.000 1.363 339 F HN 0.128 nan 8.300 nan 0.000 0.482 340 K N 1.267 121.881 120.400 0.357 0.000 2.274 340 K HA 0.412 4.732 4.320 -0.000 0.000 0.262 340 K C -0.679 176.079 176.600 0.264 0.000 0.961 340 K CA -0.861 55.557 56.287 0.218 0.000 0.833 340 K CB 1.852 34.430 32.500 0.131 0.000 1.102 340 K HN 0.887 nan 8.250 nan 0.000 0.436 341 T N 1.221 115.854 114.554 0.132 0.000 2.934 341 T HA 0.081 4.431 4.350 -0.000 0.000 0.306 341 T C -2.023 172.642 174.700 -0.058 0.000 1.042 341 T CA -1.199 60.834 62.100 -0.112 0.000 1.145 341 T CB 0.146 68.823 68.868 -0.319 0.000 0.982 341 T HN 0.330 nan 8.240 nan 0.000 0.544 342 P HA 0.279 nan 4.420 nan 0.000 0.281 342 P C -2.481 174.950 177.300 0.219 0.000 1.252 342 P CA -1.981 61.193 63.100 0.123 0.000 0.778 342 P CB 0.216 32.048 31.700 0.220 0.000 0.895 343 P HA -0.069 nan 4.420 nan 0.000 0.265 343 P C -0.230 177.190 177.300 0.200 0.000 1.187 343 P CA 0.293 63.513 63.100 0.200 0.000 0.766 343 P CB 0.326 32.098 31.700 0.119 0.000 0.820 344 Y N 1.691 121.951 120.300 -0.068 0.000 2.296 344 Y HA 0.003 4.553 4.550 -0.000 0.000 0.343 344 Y C 2.008 177.527 175.900 -0.635 0.000 1.292 344 Y CA -0.005 57.685 58.100 -0.683 0.000 1.490 344 Y CB 0.474 38.422 38.460 -0.855 0.000 1.359 344 Y HN 0.545 nan 8.280 nan 0.000 0.599 345 E N 0.609 119.732 120.200 -1.796 0.000 2.028 345 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 345 E C -0.133 176.018 176.600 -0.748 0.000 0.988 345 E CA 1.180 56.861 56.400 -1.198 0.000 0.799 345 E CB -0.106 28.707 29.700 -1.478 0.000 0.755 345 E HN 0.634 nan 8.360 nan 0.000 0.447 346 D N 0.489 120.340 120.400 -0.915 0.000 2.483 346 D HA 0.034 4.674 4.640 -0.000 0.000 0.220 346 D C -0.249 176.046 176.300 -0.010 0.000 1.173 346 D CA -0.202 53.627 54.000 -0.284 0.000 0.964 346 D CB 0.346 41.078 40.800 -0.114 0.000 1.046 346 D HN 0.040 nan 8.370 nan 0.000 0.517 347 L N 2.313 123.506 121.223 -0.050 0.000 2.798 347 L HA 0.236 4.576 4.340 -0.000 0.000 0.254 347 L C 1.134 178.015 176.870 0.017 0.000 1.176 347 L CA 0.392 55.240 54.840 0.013 0.000 0.991 347 L CB -0.519 41.536 42.059 -0.006 0.000 1.225 347 L HN 0.200 nan 8.230 nan 0.000 0.420 348 E N -0.256 119.955 120.200 0.018 0.000 2.753 348 E HA 0.214 4.564 4.350 -0.000 0.000 0.218 348 E C 0.605 177.213 176.600 0.014 0.000 0.956 348 E CA -0.282 56.124 56.400 0.010 0.000 1.244 348 E CB 0.420 30.117 29.700 -0.004 0.000 1.114 348 E HN 0.440 nan 8.360 nan 0.000 0.530 349 I N -1.126 119.462 120.570 0.030 0.000 3.141 349 I HA -0.002 4.168 4.170 -0.000 0.000 0.295 349 I C 0.461 176.577 176.117 -0.001 0.000 1.252 349 I CA 0.606 61.917 61.300 0.017 0.000 1.406 349 I CB 0.844 38.845 38.000 0.001 0.000 1.333 349 I HN -0.160 nan 8.210 nan 0.000 0.594 350 S N 2.644 118.341 115.700 -0.006 0.000 2.855 350 S HA 0.310 4.780 4.470 -0.000 0.000 0.249 350 S C -0.350 174.241 174.600 -0.016 0.000 1.033 350 S CA -0.317 57.877 58.200 -0.010 0.000 1.038 350 S CB -0.245 62.952 63.200 -0.006 0.000 0.960 350 S HN 0.688 nan 8.310 nan 0.000 0.548 351 E N 1.495 121.680 120.200 -0.024 0.000 2.352 351 E HA 0.286 4.636 4.350 -0.000 0.000 0.280 351 E C -3.147 173.423 176.600 -0.051 0.000 0.930 351 E CA -2.124 54.258 56.400 -0.030 0.000 0.765 351 E CB 1.769 31.457 29.700 -0.020 0.000 1.219 351 E HN -0.163 nan 8.360 nan 0.000 0.434 352 P HA -0.022 nan 4.420 nan 0.000 0.256 352 P C -0.493 176.758 177.300 -0.082 0.000 1.189 352 P CA 0.260 63.316 63.100 -0.073 0.000 0.808 352 P CB 0.103 31.766 31.700 -0.061 0.000 0.793 353 V N 4.162 123.997 119.914 -0.131 0.000 2.304 353 V HA 0.176 4.296 4.120 -0.000 0.000 0.269 353 V C 0.935 176.967 176.094 -0.104 0.000 1.036 353 V CA -0.417 61.792 62.300 -0.152 0.000 0.840 353 V CB 0.699 32.312 31.823 -0.350 0.000 1.036 353 V HN 0.448 nan 8.190 nan 0.000 0.466 354 T N 4.995 119.534 114.554 -0.026 0.000 2.869 354 T HA 0.590 4.940 4.350 -0.000 0.000 0.295 354 T C -0.159 174.620 174.700 0.132 0.000 0.987 354 T CA -0.106 62.014 62.100 0.033 0.000 1.109 354 T CB 1.185 70.069 68.868 0.027 0.000 0.932 354 T HN 0.736 nan 8.240 nan 0.000 0.518 355 V N 2.428 122.497 119.914 0.259 0.000 3.139 355 V HA 0.767 4.887 4.120 -0.000 0.000 0.310 355 V C -0.715 175.598 176.094 0.365 0.000 1.260 355 V CA -1.448 61.075 62.300 0.370 0.000 1.064 355 V CB 1.591 33.763 31.823 0.581 0.000 1.160 355 V HN 0.899 nan 8.190 nan 0.000 0.470 356 N N -0.430 118.489 118.700 0.365 0.000 2.405 356 N HA 0.738 5.478 4.740 -0.000 0.000 0.299 356 N C -1.149 174.441 175.510 0.133 0.000 1.075 356 N CA -0.483 52.733 53.050 0.277 0.000 0.884 356 N CB 2.015 40.678 38.487 0.294 0.000 1.194 356 N HN 0.702 nan 8.380 nan 0.000 0.491 357 V N 2.328 122.214 119.914 -0.045 0.000 2.409 357 V HA 0.667 4.787 4.120 -0.000 0.000 0.291 357 V C -1.000 174.923 176.094 -0.284 0.000 1.020 357 V CA -0.796 61.181 62.300 -0.539 0.000 0.848 357 V CB -0.050 31.380 31.823 -0.654 0.000 0.990 357 V HN 0.648 nan 8.190 nan 0.000 0.430 358 F N 2.771 122.531 119.950 -0.316 0.000 2.619 358 F HA 0.830 5.357 4.527 -0.000 0.000 0.308 358 F C -0.980 174.704 175.800 -0.194 0.000 1.097 358 F CA -1.373 56.510 58.000 -0.196 0.000 0.953 358 F CB 0.986 39.913 39.000 -0.123 0.000 1.287 358 F HN 0.290 nan 8.300 nan 0.000 0.446 359 L N 2.083 123.349 121.223 0.072 0.000 2.479 359 L HA 0.518 4.858 4.340 -0.000 0.000 0.248 359 L C -0.284 176.698 176.870 0.186 0.000 1.205 359 L CA -0.444 54.416 54.840 0.034 0.000 0.817 359 L CB 0.874 42.942 42.059 0.014 0.000 1.162 359 L HN 0.842 nan 8.230 nan 0.000 0.486 360 Q N 1.212 121.086 119.800 0.123 0.000 2.743 360 Q HA 0.156 4.496 4.340 -0.000 0.000 0.219 360 Q C -1.288 174.760 176.000 0.080 0.000 0.779 360 Q CA -0.574 55.307 55.803 0.130 0.000 1.089 360 Q CB 0.984 29.858 28.738 0.227 0.000 1.603 360 Q HN 0.539 nan 8.270 nan 0.000 0.511 361 R N 2.952 123.484 120.500 0.053 0.000 2.697 361 R HA 0.038 4.378 4.340 -0.000 0.000 0.265 361 R C 1.088 177.406 176.300 0.031 0.000 1.009 361 R CA 0.409 56.533 56.100 0.039 0.000 1.099 361 R CB 0.584 30.899 30.300 0.025 0.000 0.965 361 R HN 0.637 nan 8.270 nan 0.000 0.428 362 L N 1.451 122.688 121.223 0.024 0.000 2.270 362 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 362 L C 2.287 179.161 176.870 0.006 0.000 1.104 362 L CA 1.102 55.949 54.840 0.012 0.000 0.804 362 L CB -0.584 41.476 42.059 0.002 0.000 0.937 362 L HN 0.825 nan 8.230 nan 0.000 0.450 363 T N -2.321 112.237 114.554 0.006 0.000 2.671 363 T HA -0.142 4.208 4.350 -0.000 0.000 0.250 363 T C 1.474 176.174 174.700 -0.000 0.000 1.068 363 T CA 0.998 63.099 62.100 0.002 0.000 1.177 363 T CB -0.672 68.197 68.868 0.002 0.000 0.876 363 T HN 0.363 nan 8.240 nan 0.000 0.405 364 D N 1.392 121.792 120.400 0.000 0.000 2.312 364 D HA 0.089 4.729 4.640 -0.000 0.000 0.211 364 D C 1.824 178.120 176.300 -0.007 0.000 0.964 364 D CA 0.960 54.958 54.000 -0.004 0.000 0.877 364 D CB -0.717 40.081 40.800 -0.003 0.000 0.924 364 D HN 0.790 nan 8.370 nan 0.000 0.515 365 G N 0.598 109.397 108.800 -0.001 0.000 2.184 365 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.264 365 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.264 365 G C 0.456 175.348 174.900 -0.013 0.000 0.975 365 G CA 0.301 45.398 45.100 -0.005 0.000 0.642 365 G HN 0.385 nan 8.290 nan 0.000 0.536 366 V N 0.552 120.460 119.914 -0.010 0.000 2.694 366 V HA 0.272 4.392 4.120 -0.000 0.000 0.306 366 V C 1.536 177.625 176.094 -0.009 0.000 1.054 366 V CA 0.498 62.788 62.300 -0.017 0.000 1.161 366 V CB 0.684 32.502 31.823 -0.009 0.000 0.916 366 V HN 0.525 nan 8.190 nan 0.000 0.490 367 C N 2.767 122.046 119.300 -0.036 0.000 3.002 367 C HA 0.900 5.360 4.460 -0.000 0.000 0.298 367 C C 0.569 175.560 174.990 0.002 0.000 3.043 367 C CA 0.141 59.148 59.018 -0.018 0.000 1.888 367 C CB 1.626 29.266 27.740 -0.166 0.000 3.007 367 C HN 1.030 nan 8.230 nan 0.000 0.425 368 S N -0.390 115.318 115.700 0.013 0.000 2.547 368 S HA 0.382 4.852 4.470 -0.000 0.000 0.270 368 S C -1.784 172.831 174.600 0.025 0.000 1.150 368 S CA -0.488 57.726 58.200 0.023 0.000 0.850 368 S CB 0.838 64.064 63.200 0.043 0.000 1.118 368 S HN 0.599 nan 8.310 nan 0.000 0.461 369 E N 2.792 123.001 120.200 0.015 0.000 2.765 369 E HA 0.118 4.468 4.350 -0.000 0.000 0.256 369 E C -2.028 174.604 176.600 0.053 0.000 0.935 369 E CA -0.506 55.906 56.400 0.019 0.000 0.954 369 E CB -0.139 29.572 29.700 0.018 0.000 0.908 369 E HN 0.519 nan 8.360 nan 0.000 0.500 370 P HA 0.177 nan 4.420 nan 0.000 0.274 370 P C -0.248 177.106 177.300 0.089 0.000 1.231 370 P CA -0.164 63.012 63.100 0.126 0.000 0.790 370 P CB 0.956 32.748 31.700 0.154 0.000 0.951 371 L N 3.331 124.602 121.223 0.079 0.000 2.330 371 L HA 0.450 4.790 4.340 -0.000 0.000 0.271 371 L C -2.064 174.883 176.870 0.127 0.000 1.013 371 L CA -2.590 52.299 54.840 0.081 0.000 0.816 371 L CB 2.517 44.611 42.059 0.058 0.000 1.287 371 L HN 0.231 nan 8.230 nan 0.000 0.435 372 P HA 0.089 nan 4.420 nan 0.000 0.279 372 P C -1.184 176.262 177.300 0.244 0.000 1.318 372 P CA 0.202 63.399 63.100 0.163 0.000 0.819 372 P CB 0.006 31.769 31.700 0.106 0.000 0.927 373 F N 3.180 123.223 119.950 0.154 0.000 2.539 373 F HA 0.402 4.929 4.527 -0.000 0.000 0.328 373 F C -0.492 175.433 175.800 0.209 0.000 1.148 373 F CA -0.501 57.610 58.000 0.185 0.000 0.940 373 F CB 1.981 41.155 39.000 0.291 0.000 1.194 373 F HN 0.110 nan 8.300 nan 0.000 0.438 374 T N 5.642 119.795 114.554 -0.668 0.000 2.795 374 T HA 0.414 4.764 4.350 -0.000 0.000 0.282 374 T C -0.716 173.588 174.700 -0.661 0.000 0.980 374 T CA -0.065 61.766 62.100 -0.448 0.000 1.012 374 T CB 0.273 68.997 68.868 -0.239 0.000 0.936 374 T HN 0.455 nan 8.240 nan 0.000 0.457 375 Y N 3.367 123.372 120.300 -0.493 0.000 2.314 375 Y HA 0.541 5.091 4.550 -0.000 0.000 0.334 375 Y C 0.607 176.326 175.900 -0.301 0.000 1.266 375 Y CA -0.687 57.180 58.100 -0.389 0.000 1.391 375 Y CB 0.638 38.815 38.460 -0.471 0.000 1.306 375 Y HN 0.468 nan 8.280 nan 0.000 0.558 376 L N 3.812 124.995 121.223 -0.067 0.000 2.301 376 L HA 0.538 4.878 4.340 -0.000 0.000 0.264 376 L C -2.261 174.593 176.870 -0.028 0.000 1.016 376 L CA -2.242 52.560 54.840 -0.064 0.000 0.821 376 L CB 2.402 44.419 42.059 -0.070 0.000 1.346 376 L HN 0.395 nan 8.230 nan 0.000 0.429 377 P HA 0.326 nan 4.420 nan 0.000 0.277 377 P C -0.697 176.602 177.300 -0.002 0.000 1.276 377 P CA -0.263 62.829 63.100 -0.013 0.000 0.788 377 P CB 1.128 32.818 31.700 -0.016 0.000 1.114 378 R N 0.000 120.502 120.500 0.004 0.000 2.786 378 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 378 R CA 0.000 56.104 56.100 0.006 0.000 0.921 378 R CB 0.000 30.302 30.300 0.004 0.000 0.687 378 R HN 0.000 nan 8.270 nan 0.000 0.535