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 2p3w_1_A DATA FIRST_RESID 350 DATA SEQUENCE GSHMKRFIGI RMRTITPSLV DELKASNPDF XXVSSGIYVQ EVAPNSPSQR DATA SEQUENCE GGIQDGDIIV KVNGRPLVDS SELQEAVLTE SPLLLEVRRG NDDLLFSIAP DATA SEQUENCE EVVMGGGFGR WV 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 350 G HA2 0.000 nan 3.960 nan 0.000 0.244 350 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 350 G C 0.000 174.895 174.900 -0.009 0.000 0.946 350 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 351 S N 0.977 116.677 115.700 -0.001 0.000 2.545 351 S HA 0.413 4.891 4.470 0.012 0.000 0.275 351 S C 0.228 174.832 174.600 0.007 0.000 1.299 351 S CA -0.448 57.778 58.200 0.044 0.000 1.048 351 S CB 0.164 63.389 63.200 0.041 0.000 0.938 351 S HN 0.541 nan 8.310 nan 0.000 0.496 352 H N 3.986 123.065 119.070 0.015 0.000 2.899 352 H HA 0.267 4.830 4.556 0.012 0.000 0.303 352 H C 0.265 175.604 175.328 0.018 0.000 1.042 352 H CA 0.295 56.352 56.048 0.016 0.000 1.479 352 H CB 0.306 30.080 29.762 0.021 0.000 1.493 352 H HN 0.393 nan 8.280 nan 0.000 0.534 353 M N 2.580 122.223 119.600 0.071 0.000 2.508 353 M HA 0.384 4.871 4.480 0.012 0.000 0.327 353 M C -0.253 176.058 176.300 0.018 0.000 1.160 353 M CA -1.017 54.309 55.300 0.043 0.000 0.980 353 M CB 1.842 34.447 32.600 0.007 0.000 1.693 353 M HN 0.407 nan 8.290 nan 0.000 0.452 354 K N 1.664 122.058 120.400 -0.009 0.000 2.443 354 K HA 0.563 4.890 4.320 0.012 0.000 0.252 354 K C -1.414 175.150 176.600 -0.059 0.000 0.933 354 K CA -0.339 55.870 56.287 -0.129 0.000 0.792 354 K CB 1.865 34.122 32.500 -0.406 0.000 1.185 354 K HN 0.593 nan 8.250 nan 0.000 0.425 355 R N 3.464 123.930 120.500 -0.057 0.000 2.445 355 R HA 0.588 4.935 4.340 0.012 0.000 0.308 355 R C -0.970 175.358 176.300 0.046 0.000 0.961 355 R CA -0.757 55.336 56.100 -0.012 0.000 0.862 355 R CB 0.826 31.106 30.300 -0.033 0.000 1.144 355 R HN 0.608 nan 8.270 nan 0.000 0.447 356 F N 0.509 120.401 119.950 -0.097 0.000 2.631 356 F HA 0.449 4.980 4.527 0.007 0.000 0.308 356 F C 0.095 175.911 175.800 0.027 0.000 1.097 356 F CA -1.230 56.746 58.000 -0.041 0.000 0.952 356 F CB 0.992 39.981 39.000 -0.018 0.000 1.307 356 F HN 0.454 nan 8.300 nan 0.000 0.450 357 I N -0.755 119.875 120.570 0.101 0.000 4.187 357 I HA 0.629 4.806 4.170 0.012 0.000 0.326 357 I C 0.972 177.188 176.117 0.164 0.000 1.302 357 I CA 0.106 61.406 61.300 -0.000 0.000 1.196 357 I CB 0.824 38.816 38.000 -0.015 0.000 1.095 357 I HN 1.254 nan 8.210 nan 0.000 0.411 358 G N 3.536 112.572 108.800 0.393 0.000 2.255 358 G HA2 -0.181 3.787 3.960 0.012 0.000 0.239 358 G HA3 -0.181 3.787 3.960 0.012 0.000 0.239 358 G C -0.171 174.804 174.900 0.127 0.000 1.083 358 G CA 0.287 45.609 45.100 0.370 0.000 0.826 358 G HN 0.758 nan 8.290 nan 0.000 0.493 359 I N -3.224 117.380 120.570 0.058 0.000 2.785 359 I HA 0.877 5.054 4.170 0.012 0.000 0.302 359 I C -0.210 175.853 176.117 -0.089 0.000 1.069 359 I CA -1.957 59.317 61.300 -0.044 0.000 1.045 359 I CB 1.993 39.957 38.000 -0.060 0.000 1.236 359 I HN 0.072 nan 8.210 nan 0.000 0.429 360 R N 6.343 126.756 120.500 -0.145 0.000 2.229 360 R HA 0.627 4.974 4.340 0.012 0.000 0.332 360 R C -0.737 175.516 176.300 -0.080 0.000 0.989 360 R CA -0.547 55.466 56.100 -0.145 0.000 0.842 360 R CB 0.992 31.169 30.300 -0.206 0.000 1.119 360 R HN 0.893 nan 8.270 nan 0.000 0.456 361 M N 2.386 121.962 119.600 -0.040 0.000 2.508 361 M HA 0.576 5.064 4.480 0.012 0.000 0.327 361 M C -0.945 175.378 176.300 0.038 0.000 1.160 361 M CA -0.692 54.606 55.300 -0.003 0.000 0.980 361 M CB 2.449 35.049 32.600 -0.000 0.000 1.693 361 M HN 0.358 nan 8.290 nan 0.000 0.452 362 R N 0.786 121.342 120.500 0.093 0.000 2.575 362 R HA 0.464 4.812 4.340 0.012 0.000 0.293 362 R C -1.010 175.350 176.300 0.099 0.000 0.983 362 R CA -0.820 55.341 56.100 0.102 0.000 0.887 362 R CB 2.523 32.913 30.300 0.150 0.000 1.184 362 R HN 0.753 nan 8.270 nan 0.000 0.445 363 T N 3.941 118.530 114.554 0.058 0.000 2.853 363 T HA 0.110 4.468 4.350 0.012 0.000 0.298 363 T C 0.867 175.592 174.700 0.041 0.000 0.978 363 T CA -0.062 62.066 62.100 0.048 0.000 1.152 363 T CB 0.241 69.126 68.868 0.029 0.000 0.914 363 T HN 0.229 nan 8.240 nan 0.000 0.539 364 I N 5.110 125.709 120.570 0.048 0.000 2.587 364 I HA 0.092 4.269 4.170 0.012 0.000 0.284 364 I C 1.338 177.460 176.117 0.007 0.000 1.134 364 I CA 0.401 61.716 61.300 0.025 0.000 1.410 364 I CB -0.436 37.589 38.000 0.042 0.000 1.392 364 I HN 0.768 nan 8.210 nan 0.000 0.545 365 T N 4.158 118.705 114.554 -0.012 0.000 2.907 365 T HA 0.473 4.830 4.350 0.012 0.000 0.290 365 T C -2.085 172.604 174.700 -0.018 0.000 1.066 365 T CA -1.794 60.299 62.100 -0.011 0.000 1.012 365 T CB 2.092 70.951 68.868 -0.014 0.000 1.184 365 T HN 0.173 nan 8.240 nan 0.000 0.522 366 P HA -0.084 nan 4.420 nan 0.000 0.216 366 P C 1.710 178.996 177.300 -0.024 0.000 1.150 366 P CA 1.136 64.227 63.100 -0.015 0.000 0.843 366 P CB -0.115 31.580 31.700 -0.010 0.000 0.787 367 S N -0.397 115.287 115.700 -0.027 0.000 2.353 367 S HA -0.160 4.318 4.470 0.012 0.000 0.222 367 S C 1.779 176.346 174.600 -0.054 0.000 1.035 367 S CA 1.135 59.314 58.200 -0.035 0.000 1.025 367 S CB -1.234 61.948 63.200 -0.031 0.000 0.902 367 S HN 0.071 nan 8.310 nan 0.000 0.440 368 L N 2.081 123.262 121.223 -0.070 0.000 2.046 368 L HA -0.017 4.331 4.340 0.012 0.000 0.208 368 L C 2.194 178.996 176.870 -0.113 0.000 1.077 368 L CA 1.478 56.246 54.840 -0.120 0.000 0.747 368 L CB -0.885 41.083 42.059 -0.151 0.000 0.896 368 L HN 0.144 nan 8.230 nan 0.000 0.432 369 V N -0.171 119.702 119.914 -0.068 0.000 2.407 369 V HA -0.295 3.832 4.120 0.012 0.000 0.248 369 V C 2.262 178.333 176.094 -0.038 0.000 1.055 369 V CA 1.862 64.137 62.300 -0.041 0.000 1.049 369 V CB -0.816 30.999 31.823 -0.014 0.000 0.662 369 V HN 0.411 nan 8.190 nan 0.000 0.455 370 D N -0.028 120.348 120.400 -0.039 0.000 2.123 370 D HA -0.160 4.488 4.640 0.012 0.000 0.196 370 D C 2.261 178.533 176.300 -0.047 0.000 0.992 370 D CA 1.375 55.354 54.000 -0.036 0.000 0.833 370 D CB -0.190 40.592 40.800 -0.031 0.000 0.954 370 D HN 0.570 nan 8.370 nan 0.000 0.455 371 E N 0.124 120.285 120.200 -0.064 0.000 2.051 371 E HA -0.110 4.247 4.350 0.012 0.000 0.192 371 E C 2.367 178.922 176.600 -0.075 0.000 0.991 371 E CA 0.518 56.875 56.400 -0.072 0.000 0.799 371 E CB -0.131 29.513 29.700 -0.093 0.000 0.748 371 E HN 0.289 nan 8.360 nan 0.000 0.449 372 L N 1.021 122.193 121.223 -0.085 0.000 2.083 372 L HA -0.185 4.163 4.340 0.012 0.000 0.209 372 L C 2.467 179.309 176.870 -0.046 0.000 1.083 372 L CA 1.165 55.971 54.840 -0.056 0.000 0.752 372 L CB -0.459 41.581 42.059 -0.032 0.000 0.899 372 L HN 0.069 nan 8.230 nan 0.000 0.433 373 K N 0.287 120.666 120.400 -0.035 0.000 2.057 373 K HA -0.159 4.168 4.320 0.012 0.000 0.207 373 K C 2.263 178.824 176.600 -0.065 0.000 1.049 373 K CA 1.419 57.684 56.287 -0.037 0.000 0.931 373 K CB -0.229 32.260 32.500 -0.018 0.000 0.714 373 K HN 0.285 nan 8.250 nan 0.000 0.440 374 A N 1.092 123.877 122.820 -0.059 0.000 1.902 374 A HA -0.158 4.170 4.320 0.012 0.000 0.217 374 A C 2.230 179.766 177.584 -0.080 0.000 1.181 374 A CA 1.985 53.986 52.037 -0.060 0.000 0.623 374 A CB -0.413 18.557 19.000 -0.049 0.000 0.818 374 A HN 0.196 nan 8.150 nan 0.000 0.443 375 S N 0.216 115.860 115.700 -0.094 0.000 2.377 375 S HA -0.012 4.466 4.470 0.012 0.000 0.223 375 S C 0.659 175.138 174.600 -0.202 0.000 1.030 375 S CA 0.667 58.799 58.200 -0.114 0.000 0.970 375 S CB -0.094 63.054 63.200 -0.087 0.000 0.830 375 S HN 0.667 nan 8.310 nan 0.000 0.473 376 N N 1.538 120.065 118.700 -0.289 0.000 2.886 376 N HA 0.211 4.958 4.740 0.012 0.000 0.285 376 N C -2.464 172.811 175.510 -0.391 0.000 1.706 376 N CA -1.062 51.639 53.050 -0.583 0.000 0.904 376 N CB 1.165 38.923 38.487 -1.215 0.000 1.224 376 N HN 0.222 nan 8.380 nan 0.000 0.488 377 P HA -0.117 nan 4.420 nan 0.000 0.218 377 P C 0.594 177.866 177.300 -0.048 0.000 1.148 377 P CA 1.244 64.284 63.100 -0.100 0.000 0.822 377 P CB 0.517 32.174 31.700 -0.071 0.000 0.784 378 D N -1.753 118.611 120.400 -0.059 0.000 2.317 378 D HA 0.014 4.662 4.640 0.012 0.000 0.211 378 D C 0.980 177.415 176.300 0.224 0.000 0.966 378 D CA 0.297 54.334 54.000 0.061 0.000 0.876 378 D CB -0.372 40.468 40.800 0.067 0.000 0.927 378 D HN 0.018 nan 8.370 nan 0.000 0.519 383 S N 0.742 116.460 115.700 0.031 0.000 2.556 383 S HA 0.353 4.830 4.470 0.012 0.000 0.216 383 S C 0.558 175.172 174.600 0.023 0.000 0.970 383 S CA 0.390 58.604 58.200 0.023 0.000 0.912 383 S CB 0.640 63.850 63.200 0.017 0.000 0.790 383 S HN 0.847 nan 8.310 nan 0.000 0.504 384 S N -0.838 114.879 115.700 0.029 0.000 2.536 384 S HA 0.751 5.228 4.470 0.012 0.000 0.271 384 S C -0.282 174.341 174.600 0.038 0.000 1.134 384 S CA 0.219 58.436 58.200 0.029 0.000 0.897 384 S CB 1.166 64.380 63.200 0.022 0.000 1.094 384 S HN 1.271 nan 8.310 nan 0.000 0.473 385 G N 2.460 111.285 108.800 0.042 0.000 2.340 385 G HA2 0.176 4.144 3.960 0.012 0.000 0.282 385 G HA3 0.176 4.144 3.960 0.012 0.000 0.282 385 G C -2.213 172.725 174.900 0.064 0.000 1.312 385 G CA -0.632 44.498 45.100 0.050 0.000 0.942 385 G HN 0.724 nan 8.290 nan 0.000 0.495 386 I N 0.801 121.413 120.570 0.069 0.000 2.382 386 I HA 0.371 4.549 4.170 0.012 0.000 0.286 386 I C -0.512 175.673 176.117 0.113 0.000 1.002 386 I CA -1.080 60.267 61.300 0.079 0.000 1.135 386 I CB 0.958 38.984 38.000 0.043 0.000 1.288 386 I HN 0.582 nan 8.210 nan 0.000 0.448 387 Y N 6.515 126.818 120.300 0.006 0.000 2.335 387 Y HA 0.316 4.875 4.550 0.015 0.000 0.331 387 Y C 0.087 175.983 175.900 -0.006 0.000 1.094 387 Y CA -0.222 57.882 58.100 0.006 0.000 1.253 387 Y CB 1.186 39.652 38.460 0.009 0.000 1.203 387 Y HN 0.298 nan 8.280 nan 0.000 0.508 388 V N 8.189 127.749 119.914 -0.589 0.000 2.322 388 V HA 0.024 4.152 4.120 0.012 0.000 0.258 388 V C 0.714 176.435 176.094 -0.621 0.000 1.074 388 V CA -0.224 61.805 62.300 -0.451 0.000 0.909 388 V CB 0.608 32.237 31.823 -0.324 0.000 1.090 388 V HN 0.882 nan 8.190 nan 0.000 0.486 389 Q N 3.585 123.216 119.800 -0.281 0.000 2.083 389 Q HA -0.022 4.325 4.340 0.012 0.000 0.198 389 Q C 0.514 176.448 176.000 -0.109 0.000 0.969 389 Q CA 1.658 57.409 55.803 -0.086 0.000 0.838 389 Q CB 0.400 29.177 28.738 0.065 0.000 0.900 389 Q HN 0.738 nan 8.270 nan 0.000 0.436 390 E N -1.035 119.085 120.200 -0.134 0.000 2.390 390 E HA 0.410 4.767 4.350 0.012 0.000 0.277 390 E C -1.489 175.032 176.600 -0.131 0.000 0.939 390 E CA -0.718 55.606 56.400 -0.127 0.000 0.769 390 E CB 2.260 31.875 29.700 -0.143 0.000 1.251 390 E HN -0.078 nan 8.360 nan 0.000 0.450 391 V N 0.930 120.784 119.914 -0.099 0.000 2.448 391 V HA 0.576 4.703 4.120 0.012 0.000 0.295 391 V C 0.123 176.203 176.094 -0.024 0.000 1.025 391 V CA -0.955 61.305 62.300 -0.067 0.000 0.859 391 V CB 1.473 33.255 31.823 -0.069 0.000 0.988 391 V HN 0.795 nan 8.190 nan 0.000 0.431 392 A N 7.117 129.955 122.820 0.029 0.000 2.425 392 A HA 0.558 4.886 4.320 0.012 0.000 0.249 392 A C -1.110 176.555 177.584 0.135 0.000 1.084 392 A CA -1.065 51.050 52.037 0.131 0.000 0.781 392 A CB 0.220 19.407 19.000 0.311 0.000 1.019 392 A HN 0.688 nan 8.150 nan 0.000 0.490 393 P HA -0.082 nan 4.420 nan 0.000 0.217 393 P C 0.210 177.565 177.300 0.093 0.000 1.150 393 P CA 1.186 64.339 63.100 0.089 0.000 0.832 393 P CB 0.133 31.880 31.700 0.078 0.000 0.787 394 N N -0.007 118.770 118.700 0.129 0.000 2.761 394 N HA 0.136 4.883 4.740 0.012 0.000 0.317 394 N C -0.227 175.396 175.510 0.187 0.000 1.546 394 N CA 0.136 53.260 53.050 0.124 0.000 1.015 394 N CB 0.556 39.106 38.487 0.104 0.000 1.343 394 N HN 0.183 nan 8.380 nan 0.000 0.504 395 S N -1.549 114.253 115.700 0.170 0.000 2.634 395 S HA 0.597 5.074 4.470 0.012 0.000 0.296 395 S C -2.210 172.420 174.600 0.050 0.000 1.104 395 S CA -1.295 57.027 58.200 0.205 0.000 0.920 395 S CB 2.827 66.200 63.200 0.288 0.000 1.111 395 S HN -0.204 nan 8.310 nan 0.000 0.493 396 P HA -0.079 nan 4.420 nan 0.000 0.216 396 P C 1.373 178.639 177.300 -0.056 0.000 1.153 396 P CA 1.508 64.561 63.100 -0.078 0.000 0.858 396 P CB -0.077 31.531 31.700 -0.153 0.000 0.789 397 S N -0.857 114.815 115.700 -0.047 0.000 2.368 397 S HA -0.195 4.283 4.470 0.012 0.000 0.224 397 S C 2.058 176.594 174.600 -0.106 0.000 1.029 397 S CA 1.320 59.462 58.200 -0.097 0.000 0.988 397 S CB -0.792 62.358 63.200 -0.083 0.000 0.838 397 S HN 0.170 nan 8.310 nan 0.000 0.462 398 Q N 1.708 121.484 119.800 -0.040 0.000 2.050 398 Q HA 0.014 4.362 4.340 0.012 0.000 0.202 398 Q C 2.085 178.067 176.000 -0.030 0.000 0.980 398 Q CA 1.559 57.344 55.803 -0.031 0.000 0.840 398 Q CB -0.210 28.536 28.738 0.013 0.000 0.898 398 Q HN 0.405 nan 8.270 nan 0.000 0.424 399 R N -1.139 119.353 120.500 -0.013 0.000 2.120 399 R HA -0.038 4.310 4.340 0.012 0.000 0.234 399 R C 2.110 178.408 176.300 -0.004 0.000 1.123 399 R CA 1.145 57.243 56.100 -0.003 0.000 0.975 399 R CB -0.403 29.898 30.300 0.002 0.000 0.866 399 R HN 0.405 nan 8.270 nan 0.000 0.446 400 G N -1.118 107.663 108.800 -0.031 0.000 2.777 400 G HA2 0.145 4.112 3.960 0.012 0.000 0.211 400 G HA3 0.145 4.112 3.960 0.012 0.000 0.211 400 G C 0.847 175.736 174.900 -0.019 0.000 1.149 400 G CA 0.525 45.622 45.100 -0.004 0.000 0.785 400 G HN 0.476 nan 8.290 nan 0.000 0.536 401 G N -0.377 108.342 108.800 -0.134 0.000 2.184 401 G HA2 -0.219 3.748 3.960 0.012 0.000 0.206 401 G HA3 -0.219 3.748 3.960 0.012 0.000 0.206 401 G C 0.332 174.968 174.900 -0.440 0.000 0.995 401 G CA -0.132 44.890 45.100 -0.131 0.000 0.651 401 G HN 0.395 nan 8.290 nan 0.000 0.511 402 I N 0.982 121.161 120.570 -0.652 0.000 2.634 402 I HA 0.335 4.512 4.170 0.012 0.000 0.284 402 I C 0.727 176.679 176.117 -0.276 0.000 1.124 402 I CA 0.454 61.392 61.300 -0.602 0.000 1.417 402 I CB 0.912 38.591 38.000 -0.535 0.000 1.396 402 I HN 0.200 nan 8.210 nan 0.000 0.571 403 Q N 3.406 123.084 119.800 -0.203 0.000 2.423 403 Q HA 0.267 4.615 4.340 0.012 0.000 0.278 403 Q C -1.236 174.684 176.000 -0.134 0.000 1.097 403 Q CA -1.087 54.644 55.803 -0.121 0.000 0.809 403 Q CB 2.288 30.988 28.738 -0.063 0.000 1.391 403 Q HN 0.636 nan 8.270 nan 0.000 0.428 404 D N -0.417 119.912 120.400 -0.118 0.000 2.423 404 D HA 0.312 4.959 4.640 0.012 0.000 0.238 404 D C 1.001 177.209 176.300 -0.154 0.000 1.142 404 D CA 0.712 54.613 54.000 -0.165 0.000 0.884 404 D CB 0.557 41.286 40.800 -0.117 0.000 1.199 404 D HN 0.741 nan 8.370 nan 0.000 0.438 405 G N 1.070 109.675 108.800 -0.325 0.000 2.234 405 G HA2 -0.255 3.713 3.960 0.012 0.000 0.235 405 G HA3 -0.255 3.713 3.960 0.012 0.000 0.235 405 G C -0.036 174.776 174.900 -0.146 0.000 0.997 405 G CA 0.075 45.069 45.100 -0.178 0.000 0.623 405 G HN 0.699 nan 8.290 nan 0.000 0.514 406 D N 0.575 120.861 120.400 -0.190 0.000 2.423 406 D HA 0.460 5.108 4.640 0.012 0.000 0.238 406 D C 0.785 177.032 176.300 -0.089 0.000 1.142 406 D CA 0.431 54.373 54.000 -0.096 0.000 0.884 406 D CB 0.735 41.476 40.800 -0.098 0.000 1.199 406 D HN 0.385 nan 8.370 nan 0.000 0.438 407 I N 2.580 123.160 120.570 0.016 0.000 2.362 407 I HA 0.273 4.450 4.170 0.012 0.000 0.289 407 I C 0.057 176.200 176.117 0.043 0.000 0.994 407 I CA -0.675 60.661 61.300 0.060 0.000 1.158 407 I CB 1.303 39.374 38.000 0.118 0.000 1.315 407 I HN 0.081 nan 8.210 nan 0.000 0.451 408 I N 6.957 127.548 120.570 0.035 0.000 2.312 408 I HA 0.103 4.280 4.170 0.012 0.000 0.291 408 I C 1.099 177.241 176.117 0.041 0.000 1.031 408 I CA -0.215 61.108 61.300 0.038 0.000 1.293 408 I CB 1.286 39.299 38.000 0.023 0.000 1.403 408 I HN 0.522 nan 8.210 nan 0.000 0.484 409 V N 2.167 122.105 119.914 0.039 0.000 3.570 409 V HA 0.361 4.489 4.120 0.012 0.000 0.257 409 V C 0.586 176.695 176.094 0.025 0.000 1.272 409 V CA 0.405 62.724 62.300 0.031 0.000 1.079 409 V CB -0.286 31.553 31.823 0.027 0.000 0.829 409 V HN 0.644 nan 8.190 nan 0.000 0.454 410 K N -0.101 120.315 120.400 0.026 0.000 2.532 410 K HA 0.732 5.059 4.320 0.012 0.000 0.265 410 K C -1.972 174.643 176.600 0.024 0.000 0.948 410 K CA -0.553 55.746 56.287 0.020 0.000 0.842 410 K CB 3.351 35.859 32.500 0.014 0.000 1.392 410 K HN -0.009 nan 8.250 nan 0.000 0.436 411 V N 3.064 122.989 119.914 0.018 0.000 2.525 411 V HA 0.281 4.408 4.120 0.012 0.000 0.299 411 V C -0.875 175.227 176.094 0.012 0.000 1.034 411 V CA -0.419 61.892 62.300 0.018 0.000 0.863 411 V CB 1.176 33.008 31.823 0.016 0.000 0.999 411 V HN 0.856 nan 8.190 nan 0.000 0.423 412 N N 4.918 123.624 118.700 0.011 0.000 2.716 412 N HA -0.203 4.544 4.740 0.012 0.000 0.250 412 N C 1.108 176.620 175.510 0.003 0.000 1.033 412 N CA 1.863 54.916 53.050 0.006 0.000 0.727 412 N CB -1.235 37.255 38.487 0.004 0.000 0.950 412 N HN 1.821 nan 8.380 nan 0.000 0.541 413 G N -1.377 107.426 108.800 0.004 0.000 2.179 413 G HA2 -0.371 3.597 3.960 0.012 0.000 0.260 413 G HA3 -0.371 3.597 3.960 0.012 0.000 0.260 413 G C 0.110 175.012 174.900 0.003 0.000 0.977 413 G CA 0.561 45.662 45.100 0.002 0.000 0.641 413 G HN 0.563 nan 8.290 nan 0.000 0.533 414 R N 1.331 121.834 120.500 0.006 0.000 2.312 414 R HA 0.447 4.794 4.340 0.012 0.000 0.311 414 R C -2.455 173.850 176.300 0.009 0.000 1.004 414 R CA -1.839 54.265 56.100 0.006 0.000 0.902 414 R CB 1.387 31.690 30.300 0.006 0.000 1.073 414 R HN 0.124 nan 8.270 nan 0.000 0.457 415 P HA 0.021 nan 4.420 nan 0.000 0.268 415 P C -0.666 176.642 177.300 0.013 0.000 1.204 415 P CA 0.203 63.309 63.100 0.011 0.000 0.768 415 P CB 0.680 32.386 31.700 0.010 0.000 0.842 416 L N 3.746 124.979 121.223 0.017 0.000 2.287 416 L HA 0.265 4.613 4.340 0.012 0.000 0.287 416 L C 1.454 178.337 176.870 0.022 0.000 1.022 416 L CA -0.547 54.304 54.840 0.020 0.000 0.814 416 L CB 1.758 43.830 42.059 0.023 0.000 1.217 416 L HN 0.231 nan 8.230 nan 0.000 0.420 417 V N -1.575 118.351 119.914 0.020 0.000 3.612 417 V HA 0.367 4.495 4.120 0.012 0.000 0.268 417 V C -0.062 176.045 176.094 0.022 0.000 1.365 417 V CA 0.149 62.462 62.300 0.020 0.000 1.044 417 V CB 0.809 32.641 31.823 0.016 0.000 0.820 417 V HN 0.741 nan 8.190 nan 0.000 0.444 418 D N -0.312 120.101 120.400 0.021 0.000 2.857 418 D HA 0.459 5.107 4.640 0.012 0.000 0.227 418 D C 1.153 177.467 176.300 0.022 0.000 1.192 418 D CA 0.433 54.445 54.000 0.021 0.000 0.857 418 D CB 2.433 43.243 40.800 0.016 0.000 1.645 418 D HN 0.097 nan 8.370 nan 0.000 0.482 419 S N 1.317 117.032 115.700 0.024 0.000 2.402 419 S HA -0.253 4.225 4.470 0.012 0.000 0.233 419 S C 1.951 176.563 174.600 0.020 0.000 1.030 419 S CA 1.620 59.835 58.200 0.024 0.000 1.003 419 S CB -0.660 62.555 63.200 0.026 0.000 0.813 419 S HN 0.517 nan 8.310 nan 0.000 0.477 420 S N 2.043 117.753 115.700 0.018 0.000 2.400 420 S HA -0.188 4.290 4.470 0.012 0.000 0.232 420 S C 1.691 176.299 174.600 0.014 0.000 1.025 420 S CA 1.251 59.461 58.200 0.016 0.000 0.993 420 S CB -0.686 62.523 63.200 0.014 0.000 0.808 420 S HN 0.742 nan 8.310 nan 0.000 0.478 421 E N 0.622 120.831 120.200 0.014 0.000 2.107 421 E HA -0.002 4.355 4.350 0.012 0.000 0.191 421 E C 2.002 178.610 176.600 0.013 0.000 0.982 421 E CA 0.994 57.402 56.400 0.013 0.000 0.809 421 E CB -0.254 29.454 29.700 0.013 0.000 0.756 421 E HN 0.432 nan 8.360 nan 0.000 0.459 422 L N 1.265 122.497 121.223 0.015 0.000 2.072 422 L HA -0.158 4.190 4.340 0.012 0.000 0.205 422 L C 2.375 179.253 176.870 0.014 0.000 1.079 422 L CA 1.722 56.570 54.840 0.014 0.000 0.752 422 L CB -0.430 41.638 42.059 0.015 0.000 0.906 422 L HN 0.060 nan 8.230 nan 0.000 0.436 423 Q N -0.567 119.243 119.800 0.016 0.000 2.077 423 Q HA -0.327 4.020 4.340 0.012 0.000 0.206 423 Q C 2.136 178.143 176.000 0.011 0.000 0.989 423 Q CA 2.347 58.161 55.803 0.017 0.000 0.853 423 Q CB -0.092 28.657 28.738 0.020 0.000 0.907 423 Q HN 0.626 nan 8.270 nan 0.000 0.418 424 E N -0.152 120.054 120.200 0.009 0.000 2.072 424 E HA -0.147 4.211 4.350 0.012 0.000 0.191 424 E C 1.667 178.269 176.600 0.003 0.000 0.985 424 E CA 1.444 57.847 56.400 0.006 0.000 0.801 424 E CB -0.323 29.380 29.700 0.006 0.000 0.750 424 E HN 0.441 nan 8.360 nan 0.000 0.452 425 A N 0.163 122.985 122.820 0.004 0.000 1.902 425 A HA -0.141 4.187 4.320 0.012 0.000 0.217 425 A C 2.487 180.070 177.584 -0.002 0.000 1.181 425 A CA 1.645 53.683 52.037 0.002 0.000 0.623 425 A CB -0.839 18.163 19.000 0.004 0.000 0.818 425 A HN 0.210 nan 8.150 nan 0.000 0.443 426 V N -0.386 119.528 119.914 -0.000 0.000 2.469 426 V HA -0.226 3.902 4.120 0.012 0.000 0.251 426 V C 2.454 178.542 176.094 -0.011 0.000 1.064 426 V CA 1.941 64.238 62.300 -0.005 0.000 1.066 426 V CB -0.697 31.130 31.823 0.007 0.000 0.667 426 V HN 0.581 nan 8.190 nan 0.000 0.461 427 L N 0.614 121.833 121.223 -0.007 0.000 2.240 427 L HA -0.053 4.294 4.340 0.012 0.000 0.211 427 L C 2.279 179.141 176.870 -0.012 0.000 1.106 427 L CA 2.503 57.337 54.840 -0.011 0.000 0.793 427 L CB -0.425 41.630 42.059 -0.006 0.000 0.927 427 L HN 0.597 nan 8.230 nan 0.000 0.446 428 T N -5.446 109.102 114.554 -0.010 0.000 2.964 428 T HA 0.251 4.608 4.350 0.012 0.000 0.249 428 T C 0.608 175.302 174.700 -0.010 0.000 1.000 428 T CA -0.317 61.777 62.100 -0.009 0.000 0.992 428 T CB 0.187 69.052 68.868 -0.006 0.000 1.087 428 T HN 0.254 nan 8.240 nan 0.000 0.489 429 E N 0.839 121.033 120.200 -0.011 0.000 2.244 429 E HA 0.693 5.051 4.350 0.012 0.000 0.266 429 E C -1.404 175.187 176.600 -0.016 0.000 0.914 429 E CA -0.848 55.546 56.400 -0.010 0.000 0.794 429 E CB 2.154 31.850 29.700 -0.006 0.000 1.210 429 E HN 0.153 nan 8.360 nan 0.000 0.414 430 S N 1.904 117.595 115.700 -0.015 0.000 2.592 430 S HA 0.364 4.842 4.470 0.012 0.000 0.275 430 S C -2.567 172.024 174.600 -0.015 0.000 1.169 430 S CA -1.119 57.069 58.200 -0.020 0.000 0.958 430 S CB 0.808 63.992 63.200 -0.025 0.000 1.095 430 S HN 0.451 nan 8.310 nan 0.000 0.471 431 P HA 0.505 nan 4.420 nan 0.000 0.289 431 P C -1.120 176.176 177.300 -0.006 0.000 1.299 431 P CA -0.702 62.389 63.100 -0.014 0.000 0.766 431 P CB 0.489 32.185 31.700 -0.007 0.000 1.226 432 L N 0.301 121.524 121.223 -0.001 0.000 2.305 432 L HA 0.377 4.724 4.340 0.012 0.000 0.284 432 L C 0.099 176.985 176.870 0.026 0.000 1.013 432 L CA -0.777 54.068 54.840 0.009 0.000 0.819 432 L CB 1.073 43.136 42.059 0.006 0.000 1.227 432 L HN 0.208 nan 8.230 nan 0.000 0.417 433 L N 5.543 126.781 121.223 0.024 0.000 2.312 433 L HA 0.354 4.701 4.340 0.012 0.000 0.287 433 L C -0.343 176.553 176.870 0.044 0.000 1.091 433 L CA -0.038 54.821 54.840 0.032 0.000 0.846 433 L CB 0.303 42.369 42.059 0.013 0.000 1.219 433 L HN 0.446 nan 8.230 nan 0.000 0.439 434 L N 3.898 125.171 121.223 0.084 0.000 2.287 434 L HA 0.397 4.745 4.340 0.012 0.000 0.287 434 L C 0.218 177.159 176.870 0.119 0.000 1.022 434 L CA -0.346 54.556 54.840 0.102 0.000 0.814 434 L CB 1.798 43.932 42.059 0.125 0.000 1.217 434 L HN 0.556 nan 8.230 nan 0.000 0.420 435 E N 2.903 123.145 120.200 0.070 0.000 2.200 435 E HA 0.461 4.819 4.350 0.012 0.000 0.283 435 E C -1.401 175.244 176.600 0.075 0.000 1.015 435 E CA -0.489 55.937 56.400 0.045 0.000 0.819 435 E CB 1.514 31.224 29.700 0.016 0.000 1.081 435 E HN 0.298 nan 8.360 nan 0.000 0.397 436 V N 5.311 125.280 119.914 0.092 0.000 2.656 436 V HA 0.434 4.561 4.120 0.012 0.000 0.307 436 V C -0.411 175.715 176.094 0.054 0.000 1.051 436 V CA -0.969 61.402 62.300 0.117 0.000 0.893 436 V CB 1.936 33.931 31.823 0.288 0.000 0.999 436 V HN 0.656 nan 8.190 nan 0.000 0.426 437 R N 3.665 124.183 120.500 0.030 0.000 2.255 437 R HA 0.511 4.858 4.340 0.012 0.000 0.326 437 R C -0.319 175.960 176.300 -0.036 0.000 0.986 437 R CA -0.520 55.571 56.100 -0.016 0.000 0.847 437 R CB 1.242 31.532 30.300 -0.016 0.000 1.111 437 R HN 0.632 nan 8.270 nan 0.000 0.452 438 R N 1.788 122.237 120.500 -0.084 0.000 2.407 438 R HA 0.300 4.647 4.340 0.012 0.000 0.298 438 R C 0.420 176.533 176.300 -0.311 0.000 1.166 438 R CA 0.349 56.376 56.100 -0.123 0.000 1.006 438 R CB 0.719 31.003 30.300 -0.028 0.000 1.145 438 R HN 0.858 nan 8.270 nan 0.000 0.538 439 G N 3.611 112.001 108.800 -0.683 0.000 2.660 439 G HA2 -0.425 3.543 3.960 0.012 0.000 0.321 439 G HA3 -0.425 3.543 3.960 0.012 0.000 0.321 439 G C 0.379 174.862 174.900 -0.694 0.000 1.246 439 G CA 0.467 44.701 45.100 -1.444 0.000 1.000 439 G HN 0.658 nan 8.290 nan 0.000 0.550 440 N N 2.458 120.914 118.700 -0.406 0.000 2.398 440 N HA 0.130 4.878 4.740 0.012 0.000 0.188 440 N C -0.289 175.147 175.510 -0.125 0.000 1.122 440 N CA 0.704 53.646 53.050 -0.180 0.000 0.866 440 N CB 0.112 38.552 38.487 -0.078 0.000 0.970 440 N HN 0.460 nan 8.380 nan 0.000 0.462 441 D N 0.543 120.859 120.400 -0.140 0.000 2.193 441 D HA 0.165 4.813 4.640 0.012 0.000 0.249 441 D C -0.543 175.708 176.300 -0.081 0.000 1.034 441 D CA -0.063 53.883 54.000 -0.090 0.000 0.902 441 D CB 1.505 42.261 40.800 -0.072 0.000 1.182 441 D HN -0.076 nan 8.370 nan 0.000 0.436 442 D N 1.587 121.946 120.400 -0.070 0.000 2.425 442 D HA 0.421 5.068 4.640 0.012 0.000 0.240 442 D C -1.142 175.102 176.300 -0.094 0.000 1.080 442 D CA -0.406 53.555 54.000 -0.065 0.000 0.836 442 D CB 0.557 41.324 40.800 -0.055 0.000 1.125 442 D HN 0.206 nan 8.370 nan 0.000 0.525 443 L N 2.702 123.856 121.223 -0.114 0.000 2.370 443 L HA 0.564 4.911 4.340 0.012 0.000 0.266 443 L C -0.953 175.725 176.870 -0.321 0.000 1.002 443 L CA -1.294 53.389 54.840 -0.261 0.000 0.818 443 L CB 2.195 44.065 42.059 -0.315 0.000 1.325 443 L HN 0.276 nan 8.230 nan 0.000 0.418 444 L N 1.928 122.876 121.223 -0.458 0.000 2.333 444 L HA 0.654 5.002 4.340 0.012 0.000 0.280 444 L C -1.378 175.163 176.870 -0.548 0.000 1.004 444 L CA 0.106 54.738 54.840 -0.346 0.000 0.820 444 L CB 1.298 43.249 42.059 -0.179 0.000 1.247 444 L HN 0.228 nan 8.230 nan 0.000 0.416 445 F N 1.751 121.689 119.950 -0.019 0.000 2.546 445 F HA 0.604 5.140 4.527 0.016 0.000 0.320 445 F C 0.164 175.953 175.800 -0.019 0.000 1.076 445 F CA -0.651 57.337 58.000 -0.019 0.000 0.928 445 F CB 2.343 41.331 39.000 -0.020 0.000 1.189 445 F HN 0.475 nan 8.300 nan 0.000 0.465 446 S N 3.353 119.153 115.700 0.166 0.000 2.532 446 S HA 0.647 5.124 4.470 0.012 0.000 0.318 446 S C -1.009 173.633 174.600 0.072 0.000 1.083 446 S CA -0.605 57.645 58.200 0.083 0.000 1.131 446 S CB 0.057 63.283 63.200 0.044 0.000 0.973 446 S HN 0.366 nan 8.310 nan 0.000 0.468 447 I N 2.932 123.531 120.570 0.048 0.000 2.390 447 I HA 0.415 4.592 4.170 0.012 0.000 0.283 447 I C 0.417 176.521 176.117 -0.022 0.000 1.016 447 I CA -0.910 60.394 61.300 0.006 0.000 1.151 447 I CB 0.607 38.600 38.000 -0.012 0.000 1.293 447 I HN 0.788 nan 8.210 nan 0.000 0.458 448 A N 9.147 131.944 122.820 -0.038 0.000 2.347 448 A HA 0.612 4.939 4.320 0.012 0.000 0.287 448 A C -2.284 175.235 177.584 -0.107 0.000 1.199 448 A CA -1.126 50.877 52.037 -0.057 0.000 0.851 448 A CB -0.322 18.649 19.000 -0.048 0.000 1.118 448 A HN 0.414 nan 8.150 nan 0.000 0.525 449 P HA 0.063 nan 4.420 nan 0.000 0.264 449 P C -0.111 177.047 177.300 -0.238 0.000 1.193 449 P CA 0.161 63.149 63.100 -0.186 0.000 0.763 449 P CB 0.478 32.107 31.700 -0.118 0.000 0.810 450 E N 2.409 122.340 120.200 -0.448 0.000 2.338 450 E HA 0.238 4.595 4.350 0.012 0.000 0.272 450 E C -0.992 175.469 176.600 -0.231 0.000 1.029 450 E CA -0.528 55.628 56.400 -0.406 0.000 0.872 450 E CB 0.487 29.771 29.700 -0.694 0.000 1.015 450 E HN 0.105 nan 8.360 nan 0.000 0.417 451 V N 5.154 125.036 119.914 -0.053 0.000 2.417 451 V HA 0.322 4.450 4.120 0.012 0.000 0.291 451 V C -0.418 175.740 176.094 0.108 0.000 1.024 451 V CA -0.804 61.514 62.300 0.030 0.000 0.861 451 V CB 1.579 33.405 31.823 0.005 0.000 0.985 451 V HN 0.477 nan 8.190 nan 0.000 0.436 452 V N 5.917 125.927 119.914 0.160 0.000 2.495 452 V HA 0.536 4.664 4.120 0.012 0.000 0.298 452 V C 0.012 176.178 176.094 0.120 0.000 1.031 452 V CA -0.489 61.916 62.300 0.176 0.000 0.871 452 V CB 1.716 33.712 31.823 0.289 0.000 0.988 452 V HN 0.825 nan 8.190 nan 0.000 0.432 453 M N 2.225 121.883 119.600 0.096 0.000 2.613 453 M HA 0.610 5.098 4.480 0.012 0.000 0.301 453 M C 1.272 177.624 176.300 0.086 0.000 1.205 453 M CA 0.153 55.501 55.300 0.080 0.000 0.950 453 M CB 1.386 34.020 32.600 0.058 0.000 1.585 453 M HN 0.908 nan 8.290 nan 0.000 0.490 454 G N 0.065 108.920 108.800 0.092 0.000 2.168 454 G HA2 -0.161 3.806 3.960 0.012 0.000 0.257 454 G HA3 -0.161 3.806 3.960 0.012 0.000 0.257 454 G C 0.774 175.717 174.900 0.072 0.000 0.997 454 G CA 0.704 45.854 45.100 0.083 0.000 0.708 454 G HN 1.577 nan 8.290 nan 0.000 0.520 455 G N -1.451 107.409 108.800 0.100 0.000 2.153 455 G HA2 0.065 4.032 3.960 0.012 0.000 0.252 455 G HA3 0.065 4.032 3.960 0.012 0.000 0.252 455 G C 1.725 176.657 174.900 0.054 0.000 0.994 455 G CA 1.201 46.337 45.100 0.060 0.000 0.698 455 G HN 1.984 nan 8.290 nan 0.000 0.521 456 G N -0.443 108.400 108.800 0.072 0.000 2.625 456 G HA2 0.150 4.118 3.960 0.012 0.000 0.214 456 G HA3 0.150 4.118 3.960 0.012 0.000 0.214 456 G C 1.247 176.177 174.900 0.049 0.000 1.132 456 G CA 1.189 46.316 45.100 0.044 0.000 0.782 456 G HN 0.609 nan 8.290 nan 0.000 0.538 457 F N 1.713 121.621 119.950 -0.070 0.000 2.186 457 F HA 0.229 4.763 4.527 0.012 0.000 0.299 457 F C 1.921 177.594 175.800 -0.212 0.000 1.090 457 F CA 1.265 59.176 58.000 -0.149 0.000 1.307 457 F CB -0.066 38.864 39.000 -0.117 0.000 1.019 457 F HN 0.389 nan 8.300 nan 0.000 0.489 458 G N 0.859 109.597 108.800 -0.103 0.000 2.528 458 G HA2 -0.258 3.709 3.960 0.012 0.000 0.262 458 G HA3 -0.258 3.709 3.960 0.012 0.000 0.262 458 G C -0.443 174.340 174.900 -0.195 0.000 1.200 458 G CA 0.131 45.102 45.100 -0.215 0.000 0.951 458 G HN 0.823 nan 8.290 nan 0.000 0.566 459 R N -2.027 118.285 120.500 -0.313 0.000 2.663 459 R HA 0.525 4.872 4.340 0.012 0.000 0.267 459 R C -1.196 174.929 176.300 -0.292 0.000 1.038 459 R CA -1.100 54.876 56.100 -0.206 0.000 0.886 459 R CB 0.562 30.864 30.300 0.002 0.000 1.249 459 R HN 0.646 nan 8.270 nan 0.000 0.463 460 W N 1.597 122.831 121.300 -0.110 0.000 2.190 460 W HA 0.479 5.141 4.660 0.003 0.000 0.330 460 W C 0.259 176.747 176.519 -0.052 0.000 1.299 460 W CA 0.181 57.470 57.345 -0.093 0.000 1.215 460 W CB 1.339 30.771 29.460 -0.047 0.000 1.147 460 W HN 0.361 nan 8.180 nan 0.000 0.563 461 V N 0.000 120.060 119.914 0.244 0.000 2.409 461 V HA 0.000 4.127 4.120 0.012 0.000 0.244 461 V CA 0.000 62.382 62.300 0.136 0.000 1.235 461 V CB 0.000 31.854 31.823 0.051 0.000 1.184 461 V HN 0.000 nan 8.190 nan 0.000 0.556