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_C 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 0.000 174.694 174.700 -0.011 0.000 1.109 278 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 278 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 279 S N 0.591 116.284 115.700 -0.012 0.000 2.599 279 S HA 0.650 5.120 4.470 0.000 0.000 0.287 279 S C -1.383 173.210 174.600 -0.012 0.000 1.105 279 S CA -0.468 57.726 58.200 -0.010 0.000 0.899 279 S CB 1.975 65.171 63.200 -0.007 0.000 1.100 279 S HN 0.552 nan 8.310 nan 0.000 0.482 280 E N 2.139 122.333 120.200 -0.010 0.000 2.313 280 E HA 0.405 4.755 4.350 0.000 0.000 0.276 280 E C -1.268 175.326 176.600 -0.010 0.000 1.031 280 E CA -0.290 56.103 56.400 -0.011 0.000 0.857 280 E CB 0.655 30.350 29.700 -0.008 0.000 1.040 280 E HN 0.548 nan 8.360 nan 0.000 0.408 281 L N 5.357 126.571 121.223 -0.014 0.000 2.343 281 L HA 0.546 4.886 4.340 0.000 0.000 0.278 281 L C -0.391 176.474 176.870 -0.008 0.000 0.996 281 L CA -0.466 54.367 54.840 -0.012 0.000 0.831 281 L CB 1.371 43.416 42.059 -0.024 0.000 1.232 281 L HN 0.549 nan 8.230 nan 0.000 0.413 282 R N 4.160 124.662 120.500 0.002 0.000 2.579 282 R HA 0.522 4.862 4.340 0.000 0.000 0.260 282 R C -1.789 174.521 176.300 0.017 0.000 1.103 282 R CA -0.573 55.532 56.100 0.008 0.000 0.942 282 R CB 1.774 32.077 30.300 0.004 0.000 1.251 282 R HN 0.527 nan 8.270 nan 0.000 0.450 283 I N 3.548 124.132 120.570 0.024 0.000 2.353 283 I HA 0.208 4.378 4.170 0.000 0.000 0.293 283 I C 0.642 176.776 176.117 0.028 0.000 0.992 283 I CA -0.671 60.647 61.300 0.030 0.000 1.268 283 I CB 1.731 39.751 38.000 0.034 0.000 1.387 283 I HN 0.762 nan 8.210 nan 0.000 0.478 284 C N 4.295 123.614 119.300 0.031 0.000 2.674 284 C HA 0.213 4.673 4.460 0.000 0.000 0.276 284 C C 0.851 175.860 174.990 0.031 0.000 1.300 284 C CA -0.033 59.001 59.018 0.028 0.000 1.732 284 C CB -0.670 27.085 27.740 0.025 0.000 2.076 284 C HN 0.857 nan 8.230 nan 0.000 0.548 285 R N -0.421 120.105 120.500 0.043 0.000 3.062 285 R HA 0.479 4.819 4.340 0.000 0.000 0.279 285 R C -2.150 174.193 176.300 0.071 0.000 1.003 285 R CA -0.637 55.491 56.100 0.046 0.000 0.872 285 R CB 0.160 30.480 30.300 0.034 0.000 1.280 285 R HN 0.168 nan 8.270 nan 0.000 0.516 286 I N 2.230 122.844 120.570 0.074 0.000 2.499 286 I HA 0.195 4.366 4.170 0.000 0.000 0.288 286 I C 1.033 177.199 176.117 0.081 0.000 1.048 286 I CA -1.163 60.202 61.300 0.109 0.000 1.062 286 I CB 2.094 40.185 38.000 0.153 0.000 1.238 286 I HN 0.840 nan 8.210 nan 0.000 0.426 287 N N 5.306 124.052 118.700 0.076 0.000 2.417 287 N HA -0.144 4.596 4.740 0.000 0.000 0.187 287 N C -0.067 175.459 175.510 0.028 0.000 1.027 287 N CA 1.263 54.331 53.050 0.030 0.000 0.891 287 N CB 0.147 38.636 38.487 0.004 0.000 0.956 287 N HN 0.613 nan 8.380 nan 0.000 0.442 288 K N -0.822 119.620 120.400 0.071 0.000 2.512 288 K HA 0.200 4.520 4.320 0.000 0.000 0.263 288 K C 0.038 176.629 176.600 -0.015 0.000 0.966 288 K CA -0.538 55.768 56.287 0.033 0.000 0.851 288 K CB 1.990 34.539 32.500 0.082 0.000 1.395 288 K HN 0.138 nan 8.250 nan 0.000 0.440 289 E N -0.711 119.360 120.200 -0.215 0.000 2.606 289 E HA 0.069 4.419 4.350 0.000 0.000 0.224 289 E C 0.006 176.075 176.600 -0.885 0.000 0.930 289 E CA -0.190 55.972 56.400 -0.397 0.000 1.125 289 E CB 1.021 30.597 29.700 -0.207 0.000 1.123 289 E HN 0.374 nan 8.360 nan 0.000 0.522 290 S N -0.303 114.904 115.700 -0.823 0.000 2.632 290 S HA 0.860 5.330 4.470 0.000 0.000 0.289 290 S C -0.118 174.149 174.600 -0.555 0.000 1.115 290 S CA -0.178 57.551 58.200 -0.785 0.000 0.889 290 S CB 2.334 65.330 63.200 -0.340 0.000 1.116 290 S HN 0.337 nan 8.310 nan 0.000 0.486 291 G N 0.746 109.418 108.800 -0.215 0.000 2.411 291 G HA2 0.538 4.498 3.960 0.000 0.000 0.295 291 G HA3 0.538 4.498 3.960 0.000 0.000 0.295 291 G C -3.607 171.425 174.900 0.221 0.000 1.542 291 G CA -0.873 44.313 45.100 0.144 0.000 0.814 291 G HN 0.614 nan 8.290 nan 0.000 0.557 292 P HA 0.168 nan 4.420 nan 0.000 0.271 292 P C 1.661 179.169 177.300 0.347 0.000 1.220 292 P CA -0.049 63.182 63.100 0.218 0.000 0.768 292 P CB 1.008 32.790 31.700 0.138 0.000 0.848 293 C N 1.217 120.708 119.300 0.318 0.000 2.401 293 C HA -0.133 4.327 4.460 0.000 0.000 0.286 293 C C 2.547 177.593 174.990 0.093 0.000 1.332 293 C CA 1.282 60.424 59.018 0.207 0.000 1.795 293 C CB -2.648 25.130 27.740 0.064 0.000 1.922 293 C HN 0.661 nan 8.230 nan 0.000 0.520 294 T N -1.147 113.470 114.554 0.106 0.000 2.849 294 T HA 0.290 4.640 4.350 0.000 0.000 0.270 294 T C 1.340 176.086 174.700 0.077 0.000 1.066 294 T CA 1.644 63.781 62.100 0.061 0.000 1.130 294 T CB -1.208 67.696 68.868 0.060 0.000 0.864 294 T HN 2.082 nan 8.240 nan 0.000 0.481 295 G N 0.244 109.133 108.800 0.149 0.000 2.750 295 G HA2 0.300 4.261 3.960 0.000 0.000 0.228 295 G HA3 0.300 4.261 3.960 0.000 0.000 0.228 295 G C 0.745 175.698 174.900 0.088 0.000 1.367 295 G CA 0.146 45.330 45.100 0.141 0.000 0.871 295 G HN 1.782 nan 8.290 nan 0.000 0.560 296 G N -1.186 107.650 108.800 0.060 0.000 2.159 296 G HA2 -0.123 3.837 3.960 0.000 0.000 0.256 296 G HA3 -0.123 3.837 3.960 0.000 0.000 0.256 296 G C 0.371 175.303 174.900 0.054 0.000 0.977 296 G CA 1.652 46.783 45.100 0.051 0.000 0.652 296 G HN 1.467 nan 8.290 nan 0.000 0.531 297 E N 0.545 120.784 120.200 0.065 0.000 2.366 297 E HA 0.430 4.781 4.350 0.000 0.000 0.266 297 E C 0.214 176.829 176.600 0.024 0.000 1.051 297 E CA -0.443 55.996 56.400 0.066 0.000 0.884 297 E CB 0.430 30.200 29.700 0.116 0.000 1.006 297 E HN 0.412 nan 8.360 nan 0.000 0.417 298 E N 4.505 124.708 120.200 0.005 0.000 2.227 298 E HA 0.312 4.662 4.350 0.000 0.000 0.282 298 E C -1.059 175.475 176.600 -0.110 0.000 1.015 298 E CA -0.403 55.958 56.400 -0.066 0.000 0.823 298 E CB 0.647 30.337 29.700 -0.018 0.000 1.081 298 E HN 0.397 nan 8.360 nan 0.000 0.396 299 L N 3.808 124.796 121.223 -0.390 0.000 2.350 299 L HA 0.489 4.829 4.340 0.000 0.000 0.260 299 L C -1.241 175.332 176.870 -0.496 0.000 1.015 299 L CA -1.204 53.398 54.840 -0.398 0.000 0.821 299 L CB 1.509 43.238 42.059 -0.549 0.000 1.370 299 L HN 0.608 nan 8.230 nan 0.000 0.416 300 Y N 2.145 122.255 120.300 -0.317 0.000 2.429 300 Y HA 0.676 5.226 4.550 0.000 0.000 0.342 300 Y C -0.395 175.467 175.900 -0.063 0.000 1.004 300 Y CA -0.938 57.055 58.100 -0.179 0.000 1.075 300 Y CB 2.075 40.482 38.460 -0.089 0.000 1.214 300 Y HN 0.303 nan 8.280 nan 0.000 0.455 301 L N 2.219 123.535 121.223 0.155 0.000 2.455 301 L HA 0.682 5.022 4.340 0.000 0.000 0.264 301 L C -2.132 174.811 176.870 0.123 0.000 0.968 301 L CA -1.124 53.816 54.840 0.167 0.000 0.827 301 L CB 1.279 43.486 42.059 0.247 0.000 1.317 301 L HN 0.252 nan 8.230 nan 0.000 0.407 302 L N 3.268 124.550 121.223 0.098 0.000 2.325 302 L HA 0.835 5.175 4.340 0.000 0.000 0.279 302 L C 0.279 177.180 176.870 0.052 0.000 1.054 302 L CA -0.121 54.764 54.840 0.074 0.000 0.804 302 L CB 1.064 43.161 42.059 0.064 0.000 1.200 302 L HN 1.166 nan 8.230 nan 0.000 0.436 303 C N -0.369 118.953 119.300 0.038 0.000 3.323 303 C HA 0.671 5.131 4.460 0.000 0.000 0.324 303 C C -0.321 174.678 174.990 0.015 0.000 1.428 303 C CA -1.080 57.953 59.018 0.024 0.000 1.368 303 C CB 1.739 29.490 27.740 0.019 0.000 1.731 303 C HN 0.709 nan 8.230 nan 0.000 0.455 304 D N 0.908 121.314 120.400 0.010 0.000 2.344 304 D HA 0.286 4.926 4.640 0.000 0.000 0.244 304 D C -0.076 176.225 176.300 0.002 0.000 1.134 304 D CA 0.123 54.125 54.000 0.004 0.000 0.930 304 D CB 0.642 41.443 40.800 0.003 0.000 1.175 304 D HN 0.491 nan 8.370 nan 0.000 0.437 305 K N 0.256 120.654 120.400 -0.003 0.000 2.548 305 K HA 0.092 4.412 4.320 0.000 0.000 0.277 305 K C 0.003 176.604 176.600 0.002 0.000 1.001 305 K CA 0.302 56.586 56.287 -0.005 0.000 1.102 305 K CB 0.057 32.552 32.500 -0.008 0.000 0.848 305 K HN 0.277 nan 8.250 nan 0.000 0.487 306 V N -0.470 119.448 119.914 0.007 0.000 3.156 306 V HA 0.394 4.514 4.120 0.000 0.000 0.311 306 V C -1.161 174.946 176.094 0.023 0.000 1.208 306 V CA -1.198 61.113 62.300 0.017 0.000 1.063 306 V CB 2.198 34.037 31.823 0.026 0.000 1.098 306 V HN 0.482 nan 8.190 nan 0.000 0.452 307 Q N 1.185 121.005 119.800 0.034 0.000 2.368 307 Q HA 0.338 4.678 4.340 0.000 0.000 0.263 307 Q C 0.641 176.678 176.000 0.061 0.000 1.009 307 Q CA -0.325 55.500 55.803 0.037 0.000 0.818 307 Q CB 1.693 30.448 28.738 0.027 0.000 1.239 307 Q HN 1.017 nan 8.270 nan 0.000 0.464 308 K N 1.325 121.766 120.400 0.068 0.000 2.362 308 K HA -0.166 4.155 4.320 0.000 0.000 0.202 308 K C 0.799 177.450 176.600 0.085 0.000 1.045 308 K CA 1.554 57.904 56.287 0.105 0.000 0.936 308 K CB 0.325 32.884 32.500 0.099 0.000 0.747 308 K HN 0.368 nan 8.250 nan 0.000 0.467 309 E N 0.978 121.209 120.200 0.051 0.000 2.451 309 E HA 0.005 4.355 4.350 0.000 0.000 0.194 309 E C -0.588 176.026 176.600 0.023 0.000 1.027 309 E CA 0.138 56.555 56.400 0.028 0.000 0.914 309 E CB 0.253 29.963 29.700 0.017 0.000 1.054 309 E HN 0.358 nan 8.360 nan 0.000 0.461 310 D N 0.139 120.563 120.400 0.039 0.000 3.602 310 D HA 0.264 4.904 4.640 0.000 0.000 0.275 310 D C -1.653 174.679 176.300 0.054 0.000 1.348 310 D CA -0.311 53.708 54.000 0.032 0.000 0.768 310 D CB -0.080 40.732 40.800 0.020 0.000 1.373 310 D HN 0.140 nan 8.370 nan 0.000 0.683 311 I N 0.838 121.462 120.570 0.090 0.000 2.918 311 I HA 0.711 4.881 4.170 0.000 0.000 0.301 311 I C -1.740 174.517 176.117 0.234 0.000 1.312 311 I CA -0.247 61.138 61.300 0.142 0.000 1.007 311 I CB 2.112 40.208 38.000 0.159 0.000 1.281 311 I HN 0.152 nan 8.210 nan 0.000 0.440 312 S N 4.910 120.746 115.700 0.226 0.000 2.535 312 S HA 0.767 5.237 4.470 0.000 0.000 0.272 312 S C -1.583 173.126 174.600 0.182 0.000 1.149 312 S CA -0.793 57.573 58.200 0.277 0.000 0.888 312 S CB 1.342 64.611 63.200 0.116 0.000 1.110 312 S HN 0.479 nan 8.310 nan 0.000 0.463 313 V N 2.402 122.416 119.914 0.166 0.000 2.407 313 V HA 0.599 4.719 4.120 0.000 0.000 0.278 313 V C -0.459 175.614 176.094 -0.035 0.000 1.037 313 V CA -0.506 61.732 62.300 -0.104 0.000 0.900 313 V CB 1.294 32.769 31.823 -0.580 0.000 0.983 313 V HN 0.815 nan 8.190 nan 0.000 0.459 314 V N 5.602 125.469 119.914 -0.077 0.000 2.487 314 V HA 0.507 4.627 4.120 0.000 0.000 0.298 314 V C -0.692 175.190 176.094 -0.353 0.000 1.028 314 V CA -0.541 61.682 62.300 -0.127 0.000 0.860 314 V CB 1.595 33.385 31.823 -0.054 0.000 0.991 314 V HN 0.625 nan 8.190 nan 0.000 0.427 315 F N 3.259 122.954 119.950 -0.426 0.000 2.404 315 F HA 0.770 5.297 4.527 0.000 0.000 0.339 315 F C 0.609 176.178 175.800 -0.385 0.000 1.105 315 F CA -0.233 57.572 58.000 -0.324 0.000 1.087 315 F CB 1.975 40.957 39.000 -0.030 0.000 1.143 315 F HN 0.591 nan 8.300 nan 0.000 0.491 316 S N 0.840 116.483 115.700 -0.095 0.000 2.587 316 S HA 0.832 5.302 4.470 0.000 0.000 0.269 316 S C -0.680 174.036 174.600 0.192 0.000 1.154 316 S CA -0.381 57.809 58.200 -0.017 0.000 0.824 316 S CB 1.798 64.909 63.200 -0.147 0.000 1.118 316 S HN 0.784 nan 8.310 nan 0.000 0.462 317 T N -1.711 113.016 114.554 0.289 0.000 2.645 317 T HA 0.818 5.168 4.350 0.000 0.000 0.273 317 T C 1.277 176.101 174.700 0.207 0.000 0.960 317 T CA -0.276 61.991 62.100 0.278 0.000 1.051 317 T CB 0.783 69.879 68.868 0.380 0.000 1.366 317 T HN 1.474 nan 8.240 nan 0.000 0.536 318 A N 0.188 123.115 122.820 0.179 0.000 2.067 318 A HA 0.186 4.506 4.320 0.000 0.000 0.217 318 A C 2.374 180.039 177.584 0.136 0.000 1.156 318 A CA 1.712 53.831 52.037 0.136 0.000 0.683 318 A CB -1.014 18.051 19.000 0.110 0.000 0.808 318 A HN 1.009 nan 8.150 nan 0.000 0.455 319 S N -2.997 112.809 115.700 0.177 0.000 2.514 319 S HA 0.137 4.607 4.470 0.000 0.000 0.223 319 S C 0.405 175.148 174.600 0.238 0.000 1.046 319 S CA 0.007 58.308 58.200 0.169 0.000 0.914 319 S CB -0.182 63.105 63.200 0.145 0.000 0.807 319 S HN 0.610 nan 8.310 nan 0.000 0.497 320 W N 1.566 122.906 121.300 0.066 0.000 2.941 320 W HA 0.735 5.395 4.660 0.000 0.000 0.352 320 W C -1.085 175.482 176.519 0.080 0.000 1.368 320 W CA -0.825 56.550 57.345 0.051 0.000 1.232 320 W CB 1.101 30.586 29.460 0.041 0.000 1.586 320 W HN 0.202 nan 8.180 nan 0.000 0.649 321 E N 1.325 120.781 120.200 -1.241 0.000 3.349 321 E HA 0.337 4.688 4.350 0.000 0.000 0.381 321 E C -1.219 174.568 176.600 -1.355 0.000 1.019 321 E CA -0.173 55.584 56.400 -1.071 0.000 0.717 321 E CB -0.410 29.055 29.700 -0.392 0.000 1.362 321 E HN 0.692 nan 8.360 nan 0.000 0.458 322 G N 2.893 110.746 108.800 -1.578 0.000 2.420 322 G HA2 0.610 4.570 3.960 0.000 0.000 0.331 322 G HA3 0.610 4.570 3.960 0.000 0.000 0.331 322 G C -0.900 173.815 174.900 -0.308 0.000 1.168 322 G CA -0.739 43.917 45.100 -0.740 0.000 0.936 322 G HN 0.319 nan 8.290 nan 0.000 0.479 323 R N 0.806 121.214 120.500 -0.153 0.000 2.294 323 R HA 0.593 4.933 4.340 0.000 0.000 0.319 323 R C 0.634 176.906 176.300 -0.046 0.000 0.984 323 R CA -0.204 55.853 56.100 -0.073 0.000 0.861 323 R CB 1.200 31.466 30.300 -0.057 0.000 1.104 323 R HN 0.707 nan 8.270 nan 0.000 0.451 324 A N 2.807 125.616 122.820 -0.019 0.000 2.466 324 A HA 0.056 4.376 4.320 0.000 0.000 0.238 324 A C -0.414 177.251 177.584 0.135 0.000 1.074 324 A CA 0.022 52.061 52.037 0.004 0.000 0.774 324 A CB 0.241 19.159 19.000 -0.138 0.000 1.015 324 A HN 0.777 nan 8.150 nan 0.000 0.498 325 D N 1.040 121.557 120.400 0.195 0.000 2.349 325 D HA 0.568 5.208 4.640 0.000 0.000 0.232 325 D C -1.250 175.237 176.300 0.311 0.000 1.071 325 D CA -0.035 54.052 54.000 0.145 0.000 0.832 325 D CB 0.573 41.417 40.800 0.073 0.000 1.086 325 D HN 0.412 nan 8.370 nan 0.000 0.504 326 F N 0.278 120.267 119.950 0.064 0.000 2.719 326 F HA 0.429 4.956 4.527 0.000 0.000 0.309 326 F C -1.193 174.630 175.800 0.038 0.000 1.138 326 F CA -1.130 56.912 58.000 0.070 0.000 0.943 326 F CB 0.562 39.639 39.000 0.128 0.000 1.304 326 F HN 0.096 nan 8.300 nan 0.000 0.445 327 S N 0.807 116.569 115.700 0.103 0.000 2.690 327 S HA 0.330 4.800 4.470 0.000 0.000 0.291 327 S C 0.403 175.075 174.600 0.120 0.000 1.138 327 S CA -0.713 57.488 58.200 0.002 0.000 1.013 327 S CB 1.777 64.991 63.200 0.024 0.000 1.053 327 S HN 0.835 nan 8.310 nan 0.000 0.539 328 Q N 0.454 120.282 119.800 0.047 0.000 2.248 328 Q HA -0.173 4.168 4.340 0.000 0.000 0.208 328 Q C 2.042 178.115 176.000 0.121 0.000 0.984 328 Q CA 1.581 57.442 55.803 0.097 0.000 0.875 328 Q CB -0.560 28.205 28.738 0.045 0.000 0.910 328 Q HN 0.918 nan 8.270 nan 0.000 0.433 329 A N 0.741 123.620 122.820 0.099 0.000 2.206 329 A HA -0.087 4.233 4.320 0.000 0.000 0.211 329 A C 1.046 178.693 177.584 0.104 0.000 1.158 329 A CA 0.708 52.798 52.037 0.088 0.000 0.761 329 A CB 0.180 19.216 19.000 0.059 0.000 0.801 329 A HN 0.131 nan 8.150 nan 0.000 0.473 330 D N -0.430 120.063 120.400 0.154 0.000 2.328 330 D HA 0.133 4.773 4.640 0.000 0.000 0.221 330 D C -0.180 176.186 176.300 0.110 0.000 1.072 330 D CA 0.390 54.467 54.000 0.127 0.000 0.850 330 D CB 0.567 41.480 40.800 0.189 0.000 0.922 330 D HN 0.132 nan 8.370 nan 0.000 0.516 331 V N 2.131 122.135 119.914 0.150 0.000 2.247 331 V HA 0.031 4.151 4.120 0.000 0.000 0.262 331 V C -0.044 176.126 176.094 0.126 0.000 1.096 331 V CA -0.757 61.612 62.300 0.116 0.000 0.895 331 V CB 0.046 31.956 31.823 0.144 0.000 1.141 331 V HN 0.090 nan 8.190 nan 0.000 0.478 332 H N 5.536 124.619 119.070 0.021 0.000 3.082 332 H HA 0.275 4.831 4.556 0.000 0.000 0.275 332 H C 1.012 176.358 175.328 0.030 0.000 1.032 332 H CA -0.094 55.970 56.048 0.028 0.000 1.477 332 H CB 0.003 29.785 29.762 0.032 0.000 1.520 332 H HN 0.493 nan 8.280 nan 0.000 0.521 333 R N 3.377 123.710 120.500 -0.277 0.000 3.502 333 R HA -0.320 4.021 4.340 0.000 0.000 0.266 333 R C 0.445 176.656 176.300 -0.147 0.000 1.077 333 R CA 1.248 57.183 56.100 -0.276 0.000 0.718 333 R CB -2.040 27.967 30.300 -0.489 0.000 1.120 333 R HN 1.057 nan 8.270 nan 0.000 0.457 334 Q N -2.998 116.764 119.800 -0.064 0.000 2.284 334 Q HA -0.276 4.064 4.340 0.000 0.000 0.205 334 Q C 0.650 176.635 176.000 -0.026 0.000 0.682 334 Q CA 1.699 57.486 55.803 -0.026 0.000 1.401 334 Q CB -1.374 27.351 28.738 -0.023 0.000 1.643 334 Q HN 0.669 nan 8.270 nan 0.000 0.717 335 I N -4.592 115.951 120.570 -0.045 0.000 4.009 335 I HA 0.712 4.883 4.170 0.000 0.000 0.331 335 I C 0.244 176.376 176.117 0.025 0.000 1.462 335 I CA 0.135 61.426 61.300 -0.016 0.000 1.117 335 I CB 1.288 39.270 38.000 -0.030 0.000 1.091 335 I HN 0.158 nan 8.210 nan 0.000 0.410 336 A N 0.797 123.641 122.820 0.041 0.000 2.605 336 A HA 0.863 5.183 4.320 0.000 0.000 0.294 336 A C -1.508 176.099 177.584 0.038 0.000 1.062 336 A CA -0.433 51.651 52.037 0.079 0.000 0.682 336 A CB 1.105 20.205 19.000 0.167 0.000 1.278 336 A HN 0.174 nan 8.150 nan 0.000 0.410 337 I N 1.203 121.768 120.570 -0.008 0.000 2.571 337 I HA 0.419 4.589 4.170 0.000 0.000 0.289 337 I C -1.002 175.021 176.117 -0.157 0.000 1.115 337 I CA -0.951 60.277 61.300 -0.120 0.000 1.045 337 I CB 2.318 40.149 38.000 -0.281 0.000 1.238 337 I HN 0.356 nan 8.210 nan 0.000 0.424 338 V N 6.726 126.486 119.914 -0.257 0.000 2.350 338 V HA 0.511 4.631 4.120 0.000 0.000 0.276 338 V C -0.371 175.617 176.094 -0.177 0.000 1.028 338 V CA -0.426 61.595 62.300 -0.465 0.000 0.860 338 V CB 0.616 32.057 31.823 -0.638 0.000 0.990 338 V HN 0.595 nan 8.190 nan 0.000 0.453 339 F N 2.292 122.143 119.950 -0.166 0.000 2.706 339 F HA 0.806 5.333 4.527 0.000 0.000 0.328 339 F C -0.617 175.196 175.800 0.022 0.000 1.123 339 F CA -1.530 56.469 58.000 -0.000 0.000 0.978 339 F CB 1.734 40.733 39.000 -0.002 0.000 1.404 339 F HN 0.109 nan 8.300 nan 0.000 0.497 340 K N 1.254 121.871 120.400 0.362 0.000 2.292 340 K HA 0.358 4.679 4.320 0.000 0.000 0.257 340 K C -0.927 175.812 176.600 0.232 0.000 0.940 340 K CA -0.783 55.615 56.287 0.186 0.000 0.811 340 K CB 2.027 34.593 32.500 0.110 0.000 1.120 340 K HN 0.904 nan 8.250 nan 0.000 0.428 341 T N 1.162 115.765 114.554 0.082 0.000 2.902 341 T HA 0.124 4.474 4.350 0.000 0.000 0.301 341 T C -2.014 172.559 174.700 -0.212 0.000 1.012 341 T CA -1.199 60.749 62.100 -0.253 0.000 1.151 341 T CB 0.258 68.963 68.868 -0.272 0.000 0.946 341 T HN 0.300 nan 8.240 nan 0.000 0.542 342 P HA 0.273 nan 4.420 nan 0.000 0.275 342 P C -2.507 174.844 177.300 0.084 0.000 1.227 342 P CA -1.918 61.139 63.100 -0.071 0.000 0.781 342 P CB 0.093 31.756 31.700 -0.062 0.000 0.906 343 P HA -0.006 nan 4.420 nan 0.000 0.269 343 P C -0.428 176.823 177.300 -0.082 0.000 1.209 343 P CA 0.161 63.281 63.100 0.033 0.000 0.776 343 P CB 0.308 32.010 31.700 0.003 0.000 0.876 344 Y N 1.867 121.795 120.300 -0.621 0.000 2.326 344 Y HA 0.007 4.557 4.550 0.000 0.000 0.333 344 Y C 2.055 177.358 175.900 -0.995 0.000 1.240 344 Y CA -0.302 57.073 58.100 -1.208 0.000 1.365 344 Y CB 0.487 38.079 38.460 -1.446 0.000 1.289 344 Y HN 0.638 nan 8.280 nan 0.000 0.548 345 E N 1.655 120.515 120.200 -2.233 0.000 2.068 345 E HA -0.311 4.039 4.350 0.000 0.000 0.207 345 E C -0.118 175.920 176.600 -0.936 0.000 1.032 345 E CA 1.807 57.283 56.400 -1.540 0.000 0.839 345 E CB -0.250 28.438 29.700 -1.687 0.000 0.758 345 E HN 0.688 nan 8.360 nan 0.000 0.457 346 D N 0.352 120.127 120.400 -1.041 0.000 2.428 346 D HA 0.069 4.709 4.640 0.000 0.000 0.221 346 D C 0.739 176.889 176.300 -0.250 0.000 1.123 346 D CA -0.143 53.578 54.000 -0.464 0.000 0.869 346 D CB 0.760 41.375 40.800 -0.308 0.000 1.032 346 D HN 0.256 nan 8.370 nan 0.000 0.506 347 L N 2.438 123.544 121.223 -0.195 0.000 2.622 347 L HA 0.016 4.356 4.340 0.000 0.000 0.233 347 L C 0.762 177.603 176.870 -0.048 0.000 1.156 347 L CA 0.678 55.456 54.840 -0.102 0.000 0.866 347 L CB 0.147 42.152 42.059 -0.090 0.000 0.980 347 L HN 0.222 nan 8.230 nan 0.000 0.448 348 E N 1.154 121.325 120.200 -0.049 0.000 3.846 348 E HA 0.244 4.594 4.350 0.000 0.000 0.216 348 E C 0.001 176.598 176.600 -0.004 0.000 1.092 348 E CA -0.214 56.172 56.400 -0.022 0.000 1.370 348 E CB 0.429 30.110 29.700 -0.030 0.000 1.227 348 E HN 0.354 nan 8.360 nan 0.000 0.442 349 I N -2.495 118.089 120.570 0.022 0.000 2.720 349 I HA 0.243 4.413 4.170 0.000 0.000 0.287 349 I C 1.326 177.461 176.117 0.031 0.000 1.090 349 I CA -0.174 61.151 61.300 0.041 0.000 1.384 349 I CB 1.409 39.457 38.000 0.081 0.000 1.420 349 I HN -0.146 nan 8.210 nan 0.000 0.575 350 S N 1.914 117.631 115.700 0.028 0.000 2.460 350 S HA 0.129 4.599 4.470 0.000 0.000 0.226 350 S C 0.766 175.379 174.600 0.023 0.000 1.057 350 S CA 0.174 58.386 58.200 0.021 0.000 0.948 350 S CB 0.042 63.252 63.200 0.016 0.000 0.822 350 S HN 0.760 nan 8.310 nan 0.000 0.512 351 E N 1.548 121.764 120.200 0.027 0.000 2.222 351 E HA 0.483 4.833 4.350 0.000 0.000 0.267 351 E C -2.739 173.877 176.600 0.028 0.000 0.963 351 E CA -2.623 53.792 56.400 0.024 0.000 0.837 351 E CB 0.663 30.377 29.700 0.023 0.000 1.183 351 E HN 0.202 nan 8.360 nan 0.000 0.403 352 P HA 0.124 nan 4.420 nan 0.000 0.274 352 P C -0.811 176.498 177.300 0.014 0.000 1.231 352 P CA -0.232 62.881 63.100 0.021 0.000 0.790 352 P CB 0.626 32.330 31.700 0.005 0.000 0.951 353 V N 1.833 121.750 119.914 0.004 0.000 2.376 353 V HA 0.293 4.413 4.120 0.000 0.000 0.287 353 V C 0.252 176.360 176.094 0.024 0.000 1.015 353 V CA -0.460 61.823 62.300 -0.029 0.000 0.834 353 V CB 1.475 33.170 31.823 -0.212 0.000 1.001 353 V HN 0.515 nan 8.190 nan 0.000 0.428 354 T N 5.344 119.921 114.554 0.038 0.000 2.780 354 T HA 0.602 4.952 4.350 0.000 0.000 0.294 354 T C -0.285 174.476 174.700 0.102 0.000 0.949 354 T CA -0.174 61.962 62.100 0.059 0.000 1.074 354 T CB 0.795 69.678 68.868 0.026 0.000 0.910 354 T HN 0.812 nan 8.240 nan 0.000 0.501 355 V N 3.037 123.042 119.914 0.152 0.000 3.158 355 V HA 0.690 4.810 4.120 0.000 0.000 0.315 355 V C -0.160 175.969 176.094 0.059 0.000 1.148 355 V CA -1.313 61.089 62.300 0.171 0.000 1.042 355 V CB 1.628 33.663 31.823 0.353 0.000 1.101 355 V HN 0.930 nan 8.190 nan 0.000 0.448 356 N N -0.403 118.289 118.700 -0.012 0.000 2.508 356 N HA 0.719 5.460 4.740 0.000 0.000 0.285 356 N C -1.342 173.901 175.510 -0.445 0.000 1.144 356 N CA -0.591 52.370 53.050 -0.148 0.000 0.978 356 N CB 1.861 40.303 38.487 -0.075 0.000 1.180 356 N HN 0.628 nan 8.380 nan 0.000 0.484 357 V N 2.606 122.227 119.914 -0.488 0.000 2.623 357 V HA 0.569 4.689 4.120 0.000 0.000 0.304 357 V C -1.090 174.756 176.094 -0.414 0.000 1.054 357 V CA -0.693 61.164 62.300 -0.738 0.000 0.882 357 V CB 0.535 31.871 31.823 -0.811 0.000 1.002 357 V HN 0.608 nan 8.190 nan 0.000 0.424 358 F N 2.708 122.529 119.950 -0.216 0.000 2.745 358 F HA 0.817 5.344 4.527 0.000 0.000 0.316 358 F C -1.304 174.424 175.800 -0.119 0.000 1.155 358 F CA -1.836 56.083 58.000 -0.135 0.000 0.937 358 F CB 1.217 40.164 39.000 -0.087 0.000 1.361 358 F HN 0.247 nan 8.300 nan 0.000 0.472 359 L N 1.612 122.982 121.223 0.245 0.000 2.325 359 L HA 0.604 4.945 4.340 0.000 0.000 0.279 359 L C -0.530 176.403 176.870 0.104 0.000 1.054 359 L CA -0.530 54.383 54.840 0.122 0.000 0.804 359 L CB 1.654 43.741 42.059 0.047 0.000 1.200 359 L HN 0.749 nan 8.230 nan 0.000 0.436 360 Q N 2.754 122.612 119.800 0.097 0.000 2.305 360 Q HA 0.397 4.737 4.340 0.000 0.000 0.271 360 Q C -1.057 174.965 176.000 0.037 0.000 1.046 360 Q CA -0.865 54.966 55.803 0.046 0.000 0.798 360 Q CB 2.469 31.259 28.738 0.088 0.000 1.286 360 Q HN 0.494 nan 8.270 nan 0.000 0.435 361 R N 2.507 123.011 120.500 0.007 0.000 2.410 361 R HA 0.199 4.539 4.340 0.000 0.000 0.288 361 R C 0.478 176.782 176.300 0.005 0.000 1.051 361 R CA -0.215 55.891 56.100 0.010 0.000 1.021 361 R CB 0.632 30.929 30.300 -0.005 0.000 1.032 361 R HN 0.618 nan 8.270 nan 0.000 0.481 362 L N 2.084 123.312 121.223 0.008 0.000 2.127 362 L HA -0.068 4.272 4.340 0.000 0.000 0.203 362 L C 2.472 179.338 176.870 -0.006 0.000 1.080 362 L CA 1.821 56.660 54.840 -0.000 0.000 0.768 362 L CB -1.174 40.884 42.059 -0.002 0.000 0.924 362 L HN 0.932 nan 8.230 nan 0.000 0.444 363 T N -1.280 113.271 114.554 -0.005 0.000 2.699 363 T HA -0.202 4.148 4.350 0.000 0.000 0.268 363 T C 1.053 175.747 174.700 -0.011 0.000 1.036 363 T CA 1.799 63.895 62.100 -0.007 0.000 1.147 363 T CB -0.378 68.487 68.868 -0.005 0.000 0.862 363 T HN 0.434 nan 8.240 nan 0.000 0.446 364 D N -0.512 119.880 120.400 -0.014 0.000 2.582 364 D HA 0.287 4.927 4.640 0.000 0.000 0.246 364 D C 1.393 177.678 176.300 -0.026 0.000 1.334 364 D CA 0.102 54.091 54.000 -0.019 0.000 0.805 364 D CB -0.631 40.157 40.800 -0.020 0.000 1.087 364 D HN 0.583 nan 8.370 nan 0.000 0.499 365 G N 0.484 109.271 108.800 -0.023 0.000 2.256 365 G HA2 -0.314 3.646 3.960 0.000 0.000 0.279 365 G HA3 -0.314 3.646 3.960 0.000 0.000 0.279 365 G C 0.422 175.290 174.900 -0.054 0.000 0.998 365 G CA 0.717 45.799 45.100 -0.029 0.000 0.720 365 G HN 0.438 nan 8.290 nan 0.000 0.521 366 V N 0.270 120.151 119.914 -0.056 0.000 2.572 366 V HA 0.314 4.434 4.120 0.000 0.000 0.291 366 V C 1.355 177.379 176.094 -0.117 0.000 1.039 366 V CA -0.318 61.932 62.300 -0.084 0.000 1.055 366 V CB 0.716 32.501 31.823 -0.064 0.000 0.969 366 V HN 0.429 nan 8.190 nan 0.000 0.482 367 C N 3.655 122.833 119.300 -0.203 0.000 2.328 367 C HA 0.773 5.233 4.460 0.000 0.000 0.378 367 C C 0.912 175.760 174.990 -0.236 0.000 1.249 367 C CA -0.413 58.414 59.018 -0.319 0.000 2.204 367 C CB 1.475 28.773 27.740 -0.738 0.000 2.218 367 C HN 1.036 nan 8.230 nan 0.000 0.564 368 S N -0.322 115.247 115.700 -0.218 0.000 2.766 368 S HA 0.504 4.975 4.470 0.000 0.000 0.307 368 S C -0.847 173.694 174.600 -0.099 0.000 1.121 368 S CA -0.605 57.535 58.200 -0.099 0.000 0.980 368 S CB 0.521 63.713 63.200 -0.013 0.000 1.159 368 S HN 0.746 nan 8.310 nan 0.000 0.546 369 E N 1.938 122.122 120.200 -0.027 0.000 2.404 369 E HA 0.297 4.648 4.350 0.000 0.000 0.261 369 E C -2.065 174.592 176.600 0.096 0.000 1.074 369 E CA -1.585 54.821 56.400 0.010 0.000 0.917 369 E CB 0.311 30.018 29.700 0.011 0.000 0.965 369 E HN 0.502 nan 8.360 nan 0.000 0.433 370 P HA 0.273 nan 4.420 nan 0.000 0.280 370 P C -1.160 176.185 177.300 0.075 0.000 1.272 370 P CA -0.520 62.699 63.100 0.197 0.000 0.819 370 P CB 0.988 32.854 31.700 0.276 0.000 1.122 371 L N 1.921 123.155 121.223 0.019 0.000 2.410 371 L HA 0.500 4.840 4.340 0.000 0.000 0.270 371 L C -2.431 174.427 176.870 -0.020 0.000 0.983 371 L CA -2.536 52.305 54.840 0.002 0.000 0.822 371 L CB 1.800 43.860 42.059 0.003 0.000 1.285 371 L HN 0.269 nan 8.230 nan 0.000 0.409 372 P HA 0.258 nan 4.420 nan 0.000 0.276 372 P C -1.287 176.041 177.300 0.046 0.000 1.230 372 P CA -0.091 63.016 63.100 0.012 0.000 0.776 372 P CB 0.848 32.551 31.700 0.005 0.000 0.888 373 F N 2.455 122.327 119.950 -0.131 0.000 2.596 373 F HA 0.457 4.985 4.527 0.001 0.000 0.311 373 F C -0.998 174.712 175.800 -0.150 0.000 1.116 373 F CA -0.222 57.691 58.000 -0.144 0.000 0.957 373 F CB 2.010 40.888 39.000 -0.203 0.000 1.250 373 F HN 0.365 nan 8.300 nan 0.000 0.444 374 T N 2.413 116.816 114.554 -0.253 0.000 2.863 374 T HA 0.619 4.969 4.350 0.000 0.000 0.285 374 T C -1.147 173.477 174.700 -0.128 0.000 1.009 374 T CA -0.396 61.652 62.100 -0.088 0.000 0.989 374 T CB 1.094 69.900 68.868 -0.104 0.000 1.004 374 T HN 0.459 nan 8.240 nan 0.000 0.455 375 Y N 1.705 122.059 120.300 0.090 0.000 2.307 375 Y HA 0.603 5.153 4.550 0.000 0.000 0.324 375 Y C 0.351 176.249 175.900 -0.003 0.000 1.238 375 Y CA -1.232 56.920 58.100 0.087 0.000 1.280 375 Y CB 0.886 39.324 38.460 -0.037 0.000 1.248 375 Y HN 0.376 nan 8.280 nan 0.000 0.508 376 L N 3.104 124.441 121.223 0.191 0.000 2.333 376 L HA 0.522 4.862 4.340 0.000 0.000 0.269 376 L C -2.304 174.625 176.870 0.098 0.000 1.010 376 L CA -2.342 52.555 54.840 0.095 0.000 0.818 376 L CB 1.306 43.396 42.059 0.052 0.000 1.306 376 L HN 0.391 nan 8.230 nan 0.000 0.430 377 P HA 0.246 nan 4.420 nan 0.000 0.278 377 P C -0.451 176.879 177.300 0.048 0.000 1.270 377 P CA -0.217 62.914 63.100 0.051 0.000 0.800 377 P CB 0.456 32.176 31.700 0.033 0.000 1.142 378 R N 0.000 120.521 120.500 0.036 0.000 2.786 378 R HA 0.000 4.340 4.340 0.000 0.000 0.208 378 R CA 0.000 56.118 56.100 0.031 0.000 0.921 378 R CB 0.000 30.319 30.300 0.031 0.000 0.687 378 R HN 0.000 nan 8.270 nan 0.000 0.535