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 1wej_1_F DATA FIRST_RESID 1 DATA SEQUENCE GDVEKGKKIF VQKCAQCHTV EKGGKHKTGP NLHGLFGRKT GQAPGFTYTD DATA SEQUENCE ANKNKGITWK EETLMEYLEN PKKYIPGTKM IFAGIKKKTE REDLIAYLKK DATA SEQUENCE ATNE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.917 174.900 0.028 0.000 0.946 1 G CA 0.000 45.119 45.100 0.032 0.000 0.502 2 D N 0.557 120.975 120.400 0.031 0.000 2.344 2 D HA 0.239 4.880 4.640 0.000 0.000 0.253 2 D C 1.815 178.141 176.300 0.043 0.000 1.255 2 D CA -0.188 53.829 54.000 0.028 0.000 0.894 2 D CB 1.482 42.294 40.800 0.021 0.000 1.067 2 D HN 0.046 nan 8.370 nan 0.000 0.492 3 V N 4.376 124.320 119.914 0.050 0.000 2.392 3 V HA -0.229 3.891 4.120 0.000 0.000 0.249 3 V C 2.381 178.521 176.094 0.076 0.000 1.059 3 V CA 1.604 63.962 62.300 0.096 0.000 1.051 3 V CB -0.371 31.501 31.823 0.081 0.000 0.658 3 V HN 0.619 nan 8.190 nan 0.000 0.455 4 E N -0.027 120.191 120.200 0.029 0.000 2.051 4 E HA -0.238 4.112 4.350 0.000 0.000 0.192 4 E C 2.349 178.927 176.600 -0.038 0.000 0.991 4 E CA 1.351 57.746 56.400 -0.008 0.000 0.799 4 E CB -0.048 29.651 29.700 -0.002 0.000 0.748 4 E HN 0.580 nan 8.360 nan 0.000 0.449 5 K N -0.490 119.902 120.400 -0.014 0.000 2.097 5 K HA -0.082 4.238 4.320 0.000 0.000 0.205 5 K C 2.124 178.707 176.600 -0.028 0.000 1.050 5 K CA 0.961 57.238 56.287 -0.016 0.000 0.938 5 K CB -0.191 32.311 32.500 0.004 0.000 0.718 5 K HN 0.141 nan 8.250 nan 0.000 0.442 6 G N 1.892 110.688 108.800 -0.006 0.000 2.422 6 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 6 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 6 G C 1.422 176.208 174.900 -0.191 0.000 1.146 6 G CA 0.780 45.891 45.100 0.019 0.000 0.769 6 G HN 0.236 nan 8.290 nan 0.000 0.547 7 K N 0.494 120.603 120.400 -0.484 0.000 2.057 7 K HA -0.092 4.228 4.320 0.000 0.000 0.207 7 K C 2.488 178.859 176.600 -0.381 0.000 1.049 7 K CA 1.409 57.116 56.287 -0.968 0.000 0.931 7 K CB -0.157 31.924 32.500 -0.697 0.000 0.714 7 K HN 0.210 nan 8.250 nan 0.000 0.440 8 K N 0.529 120.814 120.400 -0.192 0.000 2.026 8 K HA -0.110 4.210 4.320 0.000 0.000 0.208 8 K C 2.090 178.660 176.600 -0.050 0.000 1.048 8 K CA 1.747 57.980 56.287 -0.089 0.000 0.929 8 K CB -0.153 32.313 32.500 -0.056 0.000 0.713 8 K HN 0.157 nan 8.250 nan 0.000 0.439 9 I N 0.105 120.655 120.570 -0.032 0.000 2.127 9 I HA -0.293 3.877 4.170 0.000 0.000 0.241 9 I C 2.191 178.315 176.117 0.012 0.000 1.075 9 I CA 1.265 62.570 61.300 0.008 0.000 1.334 9 I CB -0.277 37.748 38.000 0.042 0.000 1.040 9 I HN 0.087 nan 8.210 nan 0.000 0.405 10 F N 1.278 121.166 119.950 -0.104 0.000 2.069 10 F HA -0.244 4.284 4.527 0.001 0.000 0.298 10 F C 2.440 178.207 175.800 -0.055 0.000 1.113 10 F CA 1.739 59.704 58.000 -0.057 0.000 1.214 10 F CB -0.409 38.598 39.000 0.012 0.000 0.978 10 F HN -0.239 nan 8.300 nan 0.000 0.474 11 V N 0.371 120.330 119.914 0.075 0.000 2.380 11 V HA -0.379 3.741 4.120 0.000 0.000 0.251 11 V C 2.331 178.374 176.094 -0.085 0.000 1.063 11 V CA 2.467 64.776 62.300 0.014 0.000 1.055 11 V CB -0.823 31.011 31.823 0.019 0.000 0.657 11 V HN 0.560 nan 8.190 nan 0.000 0.455 12 Q N -0.503 119.249 119.800 -0.079 0.000 2.163 12 Q HA -0.074 4.267 4.340 0.000 0.000 0.198 12 Q C 2.018 177.966 176.000 -0.086 0.000 0.954 12 Q CA 1.222 56.987 55.803 -0.064 0.000 0.851 12 Q CB 0.140 28.861 28.738 -0.028 0.000 0.928 12 Q HN 0.567 nan 8.270 nan 0.000 0.459 13 K N -1.509 118.814 120.400 -0.128 0.000 2.380 13 K HA 0.196 4.517 4.320 0.000 0.000 0.198 13 K C 1.214 177.629 176.600 -0.308 0.000 1.070 13 K CA 0.259 56.474 56.287 -0.120 0.000 1.040 13 K CB 1.011 33.515 32.500 0.006 0.000 0.903 13 K HN 0.224 nan 8.250 nan 0.000 0.549 14 C N -0.322 118.668 119.300 -0.517 0.000 2.937 14 C HA 0.293 4.753 4.460 0.000 0.000 0.426 14 C C 2.540 177.147 174.990 -0.639 0.000 1.321 14 C CA -0.084 58.545 59.018 -0.649 0.000 2.082 14 C CB 0.069 27.243 27.740 -0.943 0.000 2.834 14 C HN 0.424 nan 8.230 nan 0.000 0.593 15 A N 1.590 123.938 122.820 -0.788 0.000 2.042 15 A HA -0.280 4.041 4.320 0.000 0.000 0.222 15 A C 1.920 179.406 177.584 -0.163 0.000 1.167 15 A CA 2.112 53.923 52.037 -0.378 0.000 0.649 15 A CB -0.506 18.390 19.000 -0.173 0.000 0.809 15 A HN 0.744 nan 8.150 nan 0.000 0.457 16 Q N -1.488 118.210 119.800 -0.171 0.000 2.224 16 Q HA -0.059 4.281 4.340 0.000 0.000 0.203 16 Q C 1.584 177.514 176.000 -0.117 0.000 0.970 16 Q CA 1.698 57.438 55.803 -0.106 0.000 0.865 16 Q CB -0.494 28.192 28.738 -0.087 0.000 0.922 16 Q HN 0.713 nan 8.270 nan 0.000 0.445 17 C N -1.202 117.985 119.300 -0.189 0.000 3.724 17 C HA 0.309 4.769 4.460 0.000 0.000 0.327 17 C C -0.016 174.710 174.990 -0.440 0.000 1.490 17 C CA -0.514 58.323 59.018 -0.302 0.000 1.825 17 C CB -0.116 27.384 27.740 -0.401 0.000 2.613 17 C HN 0.416 nan 8.230 nan 0.000 0.692 18 H N 0.712 119.747 119.070 -0.058 0.000 2.806 18 H HA 0.460 5.016 4.556 0.001 0.000 0.367 18 H C -0.448 175.009 175.328 0.215 0.000 1.136 18 H CA 0.244 56.324 56.048 0.052 0.000 1.178 18 H CB 2.049 31.864 29.762 0.088 0.000 1.718 18 H HN 0.234 nan 8.280 nan 0.000 0.540 19 T N -1.415 113.340 114.554 0.335 0.000 2.918 19 T HA 0.417 4.767 4.350 0.000 0.000 0.286 19 T C 1.053 175.878 174.700 0.208 0.000 1.026 19 T CA -0.616 61.647 62.100 0.271 0.000 1.031 19 T CB 1.473 70.425 68.868 0.140 0.000 1.046 19 T HN 0.361 nan 8.240 nan 0.000 0.479 20 V N -1.937 118.030 119.914 0.088 0.000 3.645 20 V HA 0.302 4.422 4.120 0.000 0.000 0.275 20 V C 0.846 176.973 176.094 0.056 0.000 1.356 20 V CA -0.092 62.186 62.300 -0.036 0.000 1.051 20 V CB -0.476 31.142 31.823 -0.343 0.000 0.828 20 V HN 1.004 nan 8.190 nan 0.000 0.441 21 E N 2.239 122.456 120.200 0.029 0.000 2.374 21 E HA 0.175 4.525 4.350 0.000 0.000 0.260 21 E C -0.218 176.263 176.600 -0.198 0.000 1.101 21 E CA -0.649 55.728 56.400 -0.039 0.000 0.907 21 E CB 1.397 31.063 29.700 -0.056 0.000 1.014 21 E HN 0.347 nan 8.360 nan 0.000 0.427 22 K N 0.528 120.569 120.400 -0.598 0.000 2.448 22 K HA 0.191 4.512 4.320 0.000 0.000 0.278 22 K C 0.818 177.263 176.600 -0.258 0.000 1.009 22 K CA 1.199 57.089 56.287 -0.661 0.000 0.995 22 K CB -0.095 31.962 32.500 -0.738 0.000 0.917 22 K HN 0.775 nan 8.250 nan 0.000 0.481 23 G N 2.294 110.997 108.800 -0.161 0.000 2.184 23 G HA2 -0.246 3.714 3.960 0.000 0.000 0.264 23 G HA3 -0.246 3.714 3.960 0.000 0.000 0.264 23 G C 0.501 175.344 174.900 -0.096 0.000 0.975 23 G CA 0.100 45.137 45.100 -0.106 0.000 0.642 23 G HN 1.028 nan 8.290 nan 0.000 0.536 24 G N 0.621 109.369 108.800 -0.087 0.000 2.353 24 G HA2 0.407 4.367 3.960 0.000 0.000 0.239 24 G HA3 0.407 4.367 3.960 0.000 0.000 0.239 24 G C 0.560 175.403 174.900 -0.095 0.000 1.295 24 G CA 0.586 45.655 45.100 -0.052 0.000 0.884 24 G HN 0.722 nan 8.290 nan 0.000 0.537 25 K N 2.508 122.868 120.400 -0.068 0.000 2.258 25 K HA 0.084 4.405 4.320 0.000 0.000 0.264 25 K C -0.550 176.027 176.600 -0.040 0.000 1.007 25 K CA -0.233 55.997 56.287 -0.095 0.000 0.941 25 K CB 0.427 32.911 32.500 -0.027 0.000 0.966 25 K HN 0.649 nan 8.250 nan 0.000 0.480 26 H N 2.043 121.150 119.070 0.063 0.000 2.646 26 H HA 0.152 4.709 4.556 0.000 0.000 0.325 26 H C 0.275 175.638 175.328 0.059 0.000 1.075 26 H CA -0.391 55.700 56.048 0.072 0.000 1.421 26 H CB 1.300 31.172 29.762 0.184 0.000 1.461 26 H HN 0.511 nan 8.280 nan 0.000 0.525 27 K N 1.467 121.951 120.400 0.140 0.000 3.705 27 K HA 0.196 4.516 4.320 0.000 0.000 0.259 27 K C 1.233 177.872 176.600 0.065 0.000 0.995 27 K CA -0.478 55.846 56.287 0.062 0.000 1.722 27 K CB -0.190 32.304 32.500 -0.011 0.000 3.149 27 K HN 0.347 nan 8.250 nan 0.000 0.897 28 T N 0.865 115.403 114.554 -0.025 0.000 2.904 28 T HA -0.002 4.348 4.350 0.000 0.000 0.267 28 T C 0.867 175.563 174.700 -0.007 0.000 1.059 28 T CA 1.150 63.252 62.100 0.003 0.000 1.137 28 T CB -0.187 68.651 68.868 -0.050 0.000 0.879 28 T HN 0.557 nan 8.240 nan 0.000 0.467 29 G N 1.733 110.348 108.800 -0.310 0.000 2.537 29 G HA2 0.601 4.561 3.960 0.000 0.000 0.323 29 G HA3 0.601 4.561 3.960 0.000 0.000 0.323 29 G C -2.979 171.481 174.900 -0.734 0.000 1.207 29 G CA -1.645 43.084 45.100 -0.619 0.000 0.976 29 G HN -0.047 nan 8.290 nan 0.000 0.487 30 P HA 0.076 nan 4.420 nan 0.000 0.277 30 P C -0.349 177.004 177.300 0.087 0.000 1.240 30 P CA -0.625 62.059 63.100 -0.694 0.000 0.798 30 P CB 1.218 32.320 31.700 -0.996 0.000 0.979 31 N N 2.179 121.091 118.700 0.352 0.000 2.407 31 N HA -0.019 4.722 4.740 0.000 0.000 0.250 31 N C 0.347 175.954 175.510 0.161 0.000 1.236 31 N CA 0.106 53.295 53.050 0.232 0.000 0.879 31 N CB 0.312 38.881 38.487 0.137 0.000 1.088 31 N HN 0.363 nan 8.380 nan 0.000 0.450 32 L N 2.351 123.635 121.223 0.101 0.000 2.700 32 L HA 0.131 4.472 4.340 0.000 0.000 0.234 32 L C 1.131 178.014 176.870 0.021 0.000 1.156 32 L CA -0.319 54.524 54.840 0.006 0.000 0.946 32 L CB -0.480 41.517 42.059 -0.103 0.000 1.216 32 L HN 0.564 nan 8.230 nan 0.000 0.493 33 H N 1.132 120.201 119.070 -0.002 0.000 2.848 33 H HA 0.087 4.643 4.556 0.001 0.000 0.341 33 H C 1.050 176.394 175.328 0.027 0.000 1.060 33 H CA 1.467 57.509 56.048 -0.010 0.000 1.444 33 H CB 1.163 30.917 29.762 -0.014 0.000 1.446 33 H HN 0.359 nan 8.280 nan 0.000 0.583 34 G N 4.327 112.914 108.800 -0.355 0.000 2.143 34 G HA2 -0.309 3.652 3.960 0.000 0.000 0.249 34 G HA3 -0.309 3.652 3.960 0.000 0.000 0.249 34 G C 1.106 176.005 174.900 -0.001 0.000 0.981 34 G CA 0.468 45.494 45.100 -0.123 0.000 0.665 34 G HN 0.599 nan 8.290 nan 0.000 0.528 35 L N -0.134 121.087 121.223 -0.003 0.000 1.990 35 L HA 0.247 4.587 4.340 0.000 0.000 0.213 35 L C 1.517 178.428 176.870 0.068 0.000 1.072 35 L CA 1.665 56.517 54.840 0.020 0.000 0.755 35 L CB -0.485 41.528 42.059 -0.077 0.000 0.889 35 L HN 0.212 nan 8.230 nan 0.000 0.432 36 F N 0.600 120.534 119.950 -0.027 0.000 2.571 36 F HA 0.383 4.910 4.527 -0.000 0.000 0.384 36 F C 1.589 177.403 175.800 0.025 0.000 1.058 36 F CA 0.829 58.839 58.000 0.016 0.000 1.200 36 F CB 0.094 39.076 39.000 -0.030 0.000 1.077 36 F HN 0.297 nan 8.300 nan 0.000 0.558 37 G N 2.677 111.538 108.800 0.101 0.000 2.217 37 G HA2 -0.302 3.658 3.960 0.000 0.000 0.246 37 G HA3 -0.302 3.658 3.960 0.000 0.000 0.246 37 G C 0.492 175.413 174.900 0.034 0.000 0.990 37 G CA -0.118 45.022 45.100 0.066 0.000 0.627 37 G HN 0.665 nan 8.290 nan 0.000 0.522 38 R N 1.023 121.559 120.500 0.060 0.000 2.410 38 R HA 0.528 4.868 4.340 0.000 0.000 0.288 38 R C 0.462 176.758 176.300 -0.007 0.000 1.051 38 R CA -0.678 55.455 56.100 0.055 0.000 1.021 38 R CB 0.450 30.815 30.300 0.110 0.000 1.032 38 R HN 0.024 nan 8.270 nan 0.000 0.481 39 K N 1.645 122.003 120.400 -0.069 0.000 2.219 39 K HA 0.086 4.406 4.320 0.000 0.000 0.258 39 K C -0.148 176.326 176.600 -0.210 0.000 1.008 39 K CA -0.086 56.087 56.287 -0.191 0.000 0.928 39 K CB 0.786 33.196 32.500 -0.150 0.000 0.983 39 K HN 0.769 nan 8.250 nan 0.000 0.484 40 T N -1.841 112.479 114.554 -0.390 0.000 2.940 40 T HA 0.225 4.575 4.350 0.000 0.000 0.309 40 T C 1.055 175.573 174.700 -0.304 0.000 1.056 40 T CA 0.091 62.016 62.100 -0.292 0.000 1.137 40 T CB 0.346 68.977 68.868 -0.395 0.000 0.976 40 T HN 0.769 nan 8.240 nan 0.000 0.547 41 G N 2.184 110.674 108.800 -0.517 0.000 2.273 41 G HA2 -0.209 3.751 3.960 0.000 0.000 0.280 41 G HA3 -0.209 3.751 3.960 0.000 0.000 0.280 41 G C 0.475 175.013 174.900 -0.603 0.000 1.047 41 G CA 0.144 44.445 45.100 -1.332 0.000 0.869 41 G HN 0.727 nan 8.290 nan 0.000 0.502 42 Q N -1.285 118.424 119.800 -0.151 0.000 2.189 42 Q HA 0.459 4.800 4.340 0.000 0.000 0.223 42 Q C 1.228 177.362 176.000 0.224 0.000 0.828 42 Q CA 0.535 56.375 55.803 0.063 0.000 0.967 42 Q CB 0.761 29.515 28.738 0.026 0.000 1.139 42 Q HN 1.097 nan 8.270 nan 0.000 0.497 43 A N 3.431 126.480 122.820 0.381 0.000 2.515 43 A HA 0.344 4.664 4.320 0.000 0.000 0.263 43 A C -2.129 175.672 177.584 0.361 0.000 1.096 43 A CA -0.766 51.487 52.037 0.359 0.000 0.769 43 A CB -0.322 18.895 19.000 0.362 0.000 1.040 43 A HN -0.055 nan 8.150 nan 0.000 0.505 44 P HA 0.275 nan 4.420 nan 0.000 0.266 44 P C 1.174 178.683 177.300 0.348 0.000 1.195 44 P CA 1.579 64.831 63.100 0.253 0.000 0.768 44 P CB 0.732 32.542 31.700 0.183 0.000 0.838 45 G N 1.277 110.235 108.800 0.263 0.000 2.217 45 G HA2 -0.269 3.692 3.960 0.000 0.000 0.246 45 G HA3 -0.269 3.692 3.960 0.000 0.000 0.246 45 G C -0.109 174.879 174.900 0.147 0.000 0.990 45 G CA -0.352 44.922 45.100 0.290 0.000 0.627 45 G HN 0.527 nan 8.290 nan 0.000 0.522 46 F N 2.429 122.240 119.950 -0.231 0.000 2.422 46 F HA 0.667 5.194 4.527 0.000 0.000 0.333 46 F C 0.348 175.970 175.800 -0.297 0.000 1.095 46 F CA -0.256 57.425 58.000 -0.531 0.000 1.038 46 F CB 1.914 40.307 39.000 -1.011 0.000 1.156 46 F HN -0.059 nan 8.300 nan 0.000 0.483 47 T N 6.174 120.067 114.554 -1.101 0.000 2.811 47 T HA 0.280 4.631 4.350 0.000 0.000 0.309 47 T C -0.751 173.560 174.700 -0.648 0.000 1.005 47 T CA -0.019 61.712 62.100 -0.614 0.000 0.955 47 T CB -0.504 68.100 68.868 -0.441 0.000 0.970 47 T HN 0.325 nan 8.240 nan 0.000 0.496 48 Y N 1.703 121.942 120.300 -0.102 0.000 2.334 48 Y HA 0.392 4.942 4.550 0.001 0.000 0.325 48 Y C 1.790 177.719 175.900 0.047 0.000 1.308 48 Y CA -0.982 57.194 58.100 0.126 0.000 1.389 48 Y CB 0.454 39.042 38.460 0.214 0.000 1.328 48 Y HN 0.526 nan 8.280 nan 0.000 0.532 49 T N -2.492 112.231 114.554 0.282 0.000 2.813 49 T HA 0.032 4.382 4.350 0.000 0.000 0.297 49 T C 0.503 175.284 174.700 0.135 0.000 1.036 49 T CA -0.591 61.603 62.100 0.158 0.000 1.044 49 T CB 0.598 69.555 68.868 0.147 0.000 0.993 49 T HN 0.535 nan 8.240 nan 0.000 0.535 50 D N 0.585 121.030 120.400 0.075 0.000 2.219 50 D HA 0.016 4.656 4.640 0.000 0.000 0.205 50 D C 2.278 178.594 176.300 0.027 0.000 0.970 50 D CA 1.288 55.313 54.000 0.042 0.000 0.851 50 D CB -0.641 40.173 40.800 0.023 0.000 0.943 50 D HN 0.717 nan 8.370 nan 0.000 0.488 51 A N 0.883 123.730 122.820 0.045 0.000 1.858 51 A HA -0.248 4.072 4.320 0.000 0.000 0.216 51 A C 2.063 179.659 177.584 0.019 0.000 1.190 51 A CA 1.893 53.949 52.037 0.031 0.000 0.617 51 A CB -0.972 18.065 19.000 0.061 0.000 0.827 51 A HN 0.294 nan 8.150 nan 0.000 0.443 52 N N -1.156 117.591 118.700 0.079 0.000 2.120 52 N HA -0.202 4.539 4.740 0.000 0.000 0.188 52 N C 1.813 177.262 175.510 -0.101 0.000 1.024 52 N CA 1.527 54.611 53.050 0.057 0.000 0.852 52 N CB -0.104 38.529 38.487 0.243 0.000 1.003 52 N HN 0.327 nan 8.380 nan 0.000 0.424 53 K N 0.833 121.185 120.400 -0.081 0.000 2.103 53 K HA -0.019 4.302 4.320 0.000 0.000 0.207 53 K C 0.504 177.025 176.600 -0.132 0.000 1.048 53 K CA 1.310 57.511 56.287 -0.143 0.000 0.930 53 K CB 0.113 32.592 32.500 -0.034 0.000 0.716 53 K HN 0.256 nan 8.250 nan 0.000 0.444 54 N N -0.235 118.407 118.700 -0.097 0.000 2.214 54 N HA -0.012 4.729 4.740 0.000 0.000 0.214 54 N C 0.633 176.063 175.510 -0.133 0.000 1.132 54 N CA 0.095 53.085 53.050 -0.101 0.000 0.856 54 N CB 0.717 39.164 38.487 -0.066 0.000 1.020 54 N HN 0.058 nan 8.380 nan 0.000 0.509 55 K N 1.492 121.789 120.400 -0.172 0.000 2.211 55 K HA -0.063 4.257 4.320 0.000 0.000 0.204 55 K C 0.856 177.306 176.600 -0.251 0.000 1.047 55 K CA 1.063 57.209 56.287 -0.234 0.000 0.935 55 K CB -0.597 31.718 32.500 -0.308 0.000 0.728 55 K HN 0.194 nan 8.250 nan 0.000 0.452 56 G N 0.362 109.020 108.800 -0.235 0.000 2.314 56 G HA2 -0.254 3.706 3.960 0.000 0.000 0.292 56 G HA3 -0.254 3.706 3.960 0.000 0.000 0.292 56 G C -0.301 174.449 174.900 -0.250 0.000 1.059 56 G CA 0.566 45.540 45.100 -0.210 0.000 0.982 56 G HN 0.273 nan 8.290 nan 0.000 0.505 57 I N -0.398 119.957 120.570 -0.359 0.000 2.828 57 I HA 0.625 4.795 4.170 0.000 0.000 0.302 57 I C 0.352 176.160 176.117 -0.515 0.000 1.101 57 I CA -0.477 60.576 61.300 -0.412 0.000 1.031 57 I CB 2.384 40.081 38.000 -0.504 0.000 1.231 57 I HN 0.054 nan 8.210 nan 0.000 0.427 58 T N 4.176 118.493 114.554 -0.395 0.000 2.795 58 T HA 0.320 4.670 4.350 0.000 0.000 0.282 58 T C -0.962 173.530 174.700 -0.348 0.000 0.980 58 T CA -0.156 61.745 62.100 -0.332 0.000 1.012 58 T CB 0.334 69.108 68.868 -0.158 0.000 0.936 58 T HN 0.308 nan 8.240 nan 0.000 0.457 59 W N 4.081 125.270 121.300 -0.184 0.000 2.266 59 W HA 0.441 5.101 4.660 0.000 0.000 0.317 59 W C 0.865 177.116 176.519 -0.447 0.000 1.310 59 W CA -0.441 56.719 57.345 -0.308 0.000 1.207 59 W CB 0.526 29.770 29.460 -0.360 0.000 1.199 59 W HN 0.647 nan 8.180 nan 0.000 0.544 60 K N 0.108 120.393 120.400 -0.190 0.000 2.670 60 K HA 0.289 4.609 4.320 0.000 0.000 0.289 60 K C 0.110 176.647 176.600 -0.105 0.000 1.045 60 K CA -0.960 55.161 56.287 -0.276 0.000 0.834 60 K CB 1.004 33.500 32.500 -0.006 0.000 1.531 60 K HN 0.182 nan 8.250 nan 0.000 0.376 61 E N 1.029 121.315 120.200 0.143 0.000 2.070 61 E HA -0.229 4.121 4.350 0.000 0.000 0.197 61 E C 1.278 177.928 176.600 0.083 0.000 1.004 61 E CA 2.376 58.876 56.400 0.166 0.000 0.805 61 E CB -0.124 29.688 29.700 0.185 0.000 0.744 61 E HN 0.539 nan 8.360 nan 0.000 0.451 62 E N -0.593 119.644 120.200 0.060 0.000 2.072 62 E HA -0.130 4.220 4.350 0.000 0.000 0.191 62 E C 2.218 178.826 176.600 0.013 0.000 0.985 62 E CA 1.791 58.212 56.400 0.034 0.000 0.801 62 E CB -0.416 29.301 29.700 0.028 0.000 0.750 62 E HN 0.474 nan 8.360 nan 0.000 0.452 63 T N -0.604 113.969 114.554 0.032 0.000 2.770 63 T HA -0.071 4.279 4.350 0.000 0.000 0.263 63 T C 2.005 176.778 174.700 0.121 0.000 1.039 63 T CA 0.748 62.868 62.100 0.033 0.000 1.142 63 T CB -0.517 68.374 68.868 0.039 0.000 0.868 63 T HN 0.034 nan 8.240 nan 0.000 0.435 64 L N -0.328 121.029 121.223 0.223 0.000 2.131 64 L HA -0.013 4.327 4.340 0.000 0.000 0.210 64 L C 2.867 179.791 176.870 0.089 0.000 1.092 64 L CA 1.249 56.187 54.840 0.163 0.000 0.759 64 L CB -0.620 41.438 42.059 -0.000 0.000 0.903 64 L HN 0.240 nan 8.230 nan 0.000 0.435 65 M N -0.021 119.606 119.600 0.045 0.000 2.108 65 M HA -0.243 4.238 4.480 0.000 0.000 0.261 65 M C 2.148 178.435 176.300 -0.021 0.000 1.066 65 M CA 1.815 57.129 55.300 0.023 0.000 1.107 65 M CB -0.281 32.333 32.600 0.023 0.000 1.356 65 M HN 0.168 nan 8.290 nan 0.000 0.406 66 E N -1.761 118.376 120.200 -0.105 0.000 2.072 66 E HA -0.223 4.128 4.350 0.000 0.000 0.190 66 E C 1.988 178.457 176.600 -0.217 0.000 0.982 66 E CA 1.053 57.332 56.400 -0.203 0.000 0.803 66 E CB -0.308 29.169 29.700 -0.373 0.000 0.755 66 E HN 0.593 nan 8.360 nan 0.000 0.453 67 Y N 1.294 121.347 120.300 -0.411 0.000 2.089 67 Y HA -0.192 4.358 4.550 0.000 0.000 0.282 67 Y C 1.899 177.834 175.900 0.058 0.000 1.139 67 Y CA 1.705 59.746 58.100 -0.099 0.000 1.123 67 Y CB -0.367 38.212 38.460 0.198 0.000 0.980 67 Y HN 0.028 nan 8.280 nan 0.000 0.493 68 L N 0.332 121.551 121.223 -0.007 0.000 2.353 68 L HA -0.158 4.182 4.340 0.000 0.000 0.220 68 L C 2.506 179.391 176.870 0.025 0.000 1.133 68 L CA 1.333 56.164 54.840 -0.015 0.000 0.798 68 L CB -0.511 41.587 42.059 0.064 0.000 0.922 68 L HN 0.319 nan 8.230 nan 0.000 0.445 69 E N 0.656 120.851 120.200 -0.009 0.000 2.107 69 E HA -0.148 4.202 4.350 0.000 0.000 0.191 69 E C 0.342 176.918 176.600 -0.040 0.000 0.982 69 E CA 0.744 57.137 56.400 -0.011 0.000 0.809 69 E CB 0.332 30.026 29.700 -0.009 0.000 0.756 69 E HN 0.285 nan 8.360 nan 0.000 0.459 70 N N -0.742 117.930 118.700 -0.046 0.000 2.969 70 N HA 0.134 4.875 4.740 0.000 0.000 0.230 70 N C -2.517 172.978 175.510 -0.025 0.000 1.397 70 N CA -1.124 51.901 53.050 -0.042 0.000 0.762 70 N CB 1.258 39.743 38.487 -0.003 0.000 1.495 70 N HN -0.237 nan 8.380 nan 0.000 0.583 71 P HA -0.206 nan 4.420 nan 0.000 0.215 71 P C 1.087 178.457 177.300 0.116 0.000 1.163 71 P CA 2.057 65.015 63.100 -0.236 0.000 0.894 71 P CB 0.321 31.822 31.700 -0.332 0.000 0.791 72 K N -0.028 120.425 120.400 0.089 0.000 2.211 72 K HA -0.121 4.199 4.320 0.000 0.000 0.203 72 K C 2.095 178.772 176.600 0.129 0.000 1.050 72 K CA 1.378 57.738 56.287 0.121 0.000 0.945 72 K CB -0.438 32.108 32.500 0.077 0.000 0.732 72 K HN -0.027 nan 8.250 nan 0.000 0.451 73 K N -0.263 120.213 120.400 0.127 0.000 2.103 73 K HA -0.162 4.159 4.320 0.000 0.000 0.204 73 K C 1.890 178.615 176.600 0.207 0.000 1.052 73 K CA 1.011 57.378 56.287 0.132 0.000 0.945 73 K CB -0.181 32.383 32.500 0.107 0.000 0.722 73 K HN 0.237 nan 8.250 nan 0.000 0.443 74 Y N 0.775 121.156 120.300 0.135 0.000 2.263 74 Y HA 0.071 4.621 4.550 0.000 0.000 0.292 74 Y C 0.546 176.563 175.900 0.195 0.000 1.130 74 Y CA 0.967 59.182 58.100 0.192 0.000 1.179 74 Y CB 0.470 39.134 38.460 0.340 0.000 0.998 74 Y HN -0.076 nan 8.280 nan 0.000 0.532 75 I N 2.009 122.728 120.570 0.248 0.000 2.782 75 I HA 0.253 4.423 4.170 0.000 0.000 0.279 75 I C -2.605 173.593 176.117 0.135 0.000 1.247 75 I CA -1.978 59.401 61.300 0.133 0.000 1.062 75 I CB 1.001 39.159 38.000 0.263 0.000 1.421 75 I HN -0.114 nan 8.210 nan 0.000 0.558 76 P HA 0.044 nan 4.420 nan 0.000 0.261 76 P C 1.039 178.381 177.300 0.069 0.000 1.183 76 P CA 1.032 64.173 63.100 0.069 0.000 0.761 76 P CB 0.620 32.343 31.700 0.039 0.000 0.785 77 G N 1.481 110.328 108.800 0.078 0.000 2.194 77 G HA2 -0.241 3.719 3.960 0.000 0.000 0.236 77 G HA3 -0.241 3.719 3.960 0.000 0.000 0.236 77 G C 0.547 175.511 174.900 0.107 0.000 0.987 77 G CA 0.128 45.274 45.100 0.077 0.000 0.635 77 G HN 0.758 nan 8.290 nan 0.000 0.520 78 T N 0.756 115.396 114.554 0.144 0.000 2.937 78 T HA 0.360 4.710 4.350 0.000 0.000 0.316 78 T C 1.621 176.423 174.700 0.170 0.000 1.079 78 T CA 1.254 63.472 62.100 0.196 0.000 1.131 78 T CB 0.383 69.417 68.868 0.276 0.000 1.000 78 T HN 0.676 nan 8.240 nan 0.000 0.549 79 K N 4.095 124.606 120.400 0.185 0.000 2.410 79 K HA 0.225 4.546 4.320 0.000 0.000 0.200 79 K C 0.680 177.374 176.600 0.158 0.000 1.023 79 K CA -0.298 56.078 56.287 0.149 0.000 1.149 79 K CB 0.038 32.616 32.500 0.129 0.000 0.859 79 K HN 0.572 nan 8.250 nan 0.000 0.514 80 M N 2.576 122.295 119.600 0.199 0.000 2.156 80 M HA 0.178 4.658 4.480 0.000 0.000 0.345 80 M C -0.906 175.496 176.300 0.170 0.000 1.398 80 M CA -0.507 54.911 55.300 0.197 0.000 1.148 80 M CB 0.504 33.273 32.600 0.282 0.000 1.663 80 M HN 0.012 nan 8.290 nan 0.000 0.464 81 I N 7.405 128.059 120.570 0.141 0.000 2.269 81 I HA 0.271 4.441 4.170 0.000 0.000 0.293 81 I C -1.038 175.205 176.117 0.211 0.000 1.106 81 I CA 0.086 61.463 61.300 0.129 0.000 1.248 81 I CB -0.993 37.057 38.000 0.083 0.000 1.444 81 I HN 0.659 nan 8.210 nan 0.000 0.497 82 F N 4.589 124.534 119.950 -0.008 0.000 2.623 82 F HA 0.533 5.060 4.527 0.000 0.000 0.323 82 F C 0.543 176.316 175.800 -0.046 0.000 1.158 82 F CA -0.768 57.213 58.000 -0.031 0.000 1.030 82 F CB 1.734 40.709 39.000 -0.041 0.000 1.280 82 F HN 0.371 nan 8.300 nan 0.000 0.474 83 A N 3.574 126.034 122.820 -0.599 0.000 2.014 83 A HA 0.532 4.853 4.320 0.000 0.000 0.218 83 A C 1.156 178.441 177.584 -0.500 0.000 1.163 83 A CA 1.153 52.927 52.037 -0.439 0.000 0.652 83 A CB -1.044 17.754 19.000 -0.336 0.000 0.808 83 A HN 2.056 nan 8.150 nan 0.000 0.449 84 G N -1.932 106.294 108.800 -0.957 0.000 2.459 84 G HA2 0.129 4.089 3.960 0.000 0.000 0.685 84 G HA3 0.129 4.089 3.960 0.000 0.000 0.685 84 G C -0.838 173.871 174.900 -0.318 0.000 1.303 84 G CA -0.497 44.332 45.100 -0.452 0.000 0.907 84 G HN 0.483 nan 8.290 nan 0.000 0.632 85 I N 1.319 121.883 120.570 -0.010 0.000 2.354 85 I HA 0.317 4.487 4.170 0.000 0.000 0.286 85 I C 1.368 177.489 176.117 0.007 0.000 1.007 85 I CA -0.676 60.650 61.300 0.043 0.000 1.167 85 I CB 1.746 39.835 38.000 0.149 0.000 1.320 85 I HN 0.760 nan 8.210 nan 0.000 0.458 86 K N 5.245 125.635 120.400 -0.017 0.000 2.031 86 K HA 0.051 4.372 4.320 0.000 0.000 0.205 86 K C 0.716 177.317 176.600 0.003 0.000 1.049 86 K CA 0.877 57.155 56.287 -0.014 0.000 0.939 86 K CB 0.270 32.755 32.500 -0.026 0.000 0.717 86 K HN 0.399 nan 8.250 nan 0.000 0.438 87 K N 2.066 122.471 120.400 0.009 0.000 2.412 87 K HA -0.067 4.253 4.320 0.000 0.000 0.284 87 K C 0.790 177.404 176.600 0.023 0.000 1.046 87 K CA 0.077 56.373 56.287 0.014 0.000 0.999 87 K CB 0.999 33.508 32.500 0.015 0.000 0.941 87 K HN 0.113 nan 8.250 nan 0.000 0.474 88 K N 2.238 122.650 120.400 0.020 0.000 2.074 88 K HA -0.209 4.111 4.320 0.000 0.000 0.209 88 K C 1.505 178.124 176.600 0.031 0.000 1.048 88 K CA 2.320 58.621 56.287 0.025 0.000 0.926 88 K CB -0.037 32.475 32.500 0.020 0.000 0.713 88 K HN 0.729 nan 8.250 nan 0.000 0.444 89 T N -1.398 113.173 114.554 0.027 0.000 2.915 89 T HA -0.085 4.265 4.350 0.000 0.000 0.269 89 T C 1.552 176.274 174.700 0.036 0.000 1.071 89 T CA 1.291 63.408 62.100 0.029 0.000 1.132 89 T CB -0.177 68.704 68.868 0.023 0.000 0.878 89 T HN 0.394 nan 8.240 nan 0.000 0.479 90 E N 0.981 121.204 120.200 0.038 0.000 2.107 90 E HA -0.004 4.346 4.350 0.000 0.000 0.191 90 E C 2.619 179.257 176.600 0.063 0.000 0.982 90 E CA 0.537 56.966 56.400 0.047 0.000 0.809 90 E CB -0.073 29.654 29.700 0.046 0.000 0.756 90 E HN 0.487 nan 8.360 nan 0.000 0.459 91 R N 0.899 121.436 120.500 0.062 0.000 2.092 91 R HA -0.110 4.230 4.340 0.000 0.000 0.231 91 R C 2.163 178.509 176.300 0.076 0.000 1.119 91 R CA 1.153 57.296 56.100 0.072 0.000 0.970 91 R CB -0.032 30.304 30.300 0.061 0.000 0.864 91 R HN 0.193 nan 8.270 nan 0.000 0.440 92 E N 0.428 120.667 120.200 0.064 0.000 2.031 92 E HA -0.191 4.159 4.350 0.000 0.000 0.193 92 E C 1.518 178.162 176.600 0.073 0.000 0.994 92 E CA 1.494 57.934 56.400 0.066 0.000 0.800 92 E CB -0.027 29.703 29.700 0.050 0.000 0.752 92 E HN 0.287 nan 8.360 nan 0.000 0.447 93 D N 0.646 121.086 120.400 0.066 0.000 2.117 93 D HA -0.156 4.484 4.640 0.000 0.000 0.197 93 D C 1.945 178.308 176.300 0.105 0.000 0.987 93 D CA 0.606 54.648 54.000 0.070 0.000 0.829 93 D CB -0.343 40.487 40.800 0.051 0.000 0.961 93 D HN 0.045 nan 8.370 nan 0.000 0.460 94 L N 0.746 122.037 121.223 0.114 0.000 2.012 94 L HA -0.104 4.237 4.340 0.000 0.000 0.210 94 L C 2.078 179.058 176.870 0.184 0.000 1.073 94 L CA 1.426 56.364 54.840 0.164 0.000 0.748 94 L CB -0.541 41.602 42.059 0.141 0.000 0.891 94 L HN 0.010 nan 8.230 nan 0.000 0.431 95 I N -0.322 120.335 120.570 0.146 0.000 2.264 95 I HA -0.312 3.858 4.170 0.000 0.000 0.248 95 I C 2.574 178.776 176.117 0.143 0.000 1.111 95 I CA 1.197 62.601 61.300 0.173 0.000 1.382 95 I CB -0.605 37.499 38.000 0.175 0.000 1.060 95 I HN 0.402 nan 8.210 nan 0.000 0.418 96 A N 0.081 122.956 122.820 0.092 0.000 1.933 96 A HA -0.285 4.036 4.320 0.000 0.000 0.218 96 A C 2.277 179.860 177.584 -0.002 0.000 1.175 96 A CA 1.589 53.637 52.037 0.019 0.000 0.628 96 A CB -0.951 18.068 19.000 0.032 0.000 0.814 96 A HN 0.538 nan 8.150 nan 0.000 0.444 97 Y N 0.521 120.796 120.300 -0.043 0.000 2.163 97 Y HA -0.135 4.416 4.550 0.000 0.000 0.288 97 Y C 1.912 177.739 175.900 -0.123 0.000 1.136 97 Y CA 1.687 59.740 58.100 -0.077 0.000 1.147 97 Y CB -0.444 37.985 38.460 -0.052 0.000 0.987 97 Y HN 0.208 nan 8.280 nan 0.000 0.509 98 L N 0.342 121.434 121.223 -0.219 0.000 2.042 98 L HA -0.270 4.070 4.340 0.000 0.000 0.210 98 L C 2.654 179.361 176.870 -0.271 0.000 1.076 98 L CA 2.008 56.684 54.840 -0.274 0.000 0.749 98 L CB -0.640 41.437 42.059 0.030 0.000 0.893 98 L HN 0.159 nan 8.230 nan 0.000 0.432 99 K N 0.488 120.691 120.400 -0.328 0.000 2.020 99 K HA -0.284 4.037 4.320 0.000 0.000 0.212 99 K C 2.246 178.529 176.600 -0.529 0.000 1.050 99 K CA 1.947 57.734 56.287 -0.833 0.000 0.929 99 K CB -0.048 31.880 32.500 -0.954 0.000 0.714 99 K HN 0.146 nan 8.250 nan 0.000 0.443 100 K N -0.046 120.114 120.400 -0.401 0.000 1.973 100 K HA -0.121 4.200 4.320 0.000 0.000 0.210 100 K C 2.056 178.455 176.600 -0.335 0.000 1.045 100 K CA 1.371 57.471 56.287 -0.312 0.000 0.937 100 K CB -0.331 32.037 32.500 -0.221 0.000 0.721 100 K HN 0.179 nan 8.250 nan 0.000 0.438 101 A N 0.837 123.344 122.820 -0.522 0.000 1.948 101 A HA -0.168 4.153 4.320 0.000 0.000 0.220 101 A C 2.113 179.520 177.584 -0.295 0.000 1.177 101 A CA 2.462 54.197 52.037 -0.503 0.000 0.636 101 A CB -1.188 17.193 19.000 -1.032 0.000 0.815 101 A HN 0.717 nan 8.150 nan 0.000 0.449 102 T N -4.011 110.337 114.554 -0.344 0.000 3.148 102 T HA 0.081 4.432 4.350 0.000 0.000 0.253 102 T C 1.027 175.316 174.700 -0.686 0.000 1.134 102 T CA 1.126 63.019 62.100 -0.346 0.000 1.051 102 T CB -0.206 68.512 68.868 -0.249 0.000 0.959 102 T HN 0.352 nan 8.240 nan 0.000 0.525 103 N N 0.305 118.779 118.700 -0.377 0.000 2.159 103 N HA 0.220 4.960 4.740 0.000 0.000 0.217 103 N C -0.036 175.456 175.510 -0.029 0.000 1.223 103 N CA -0.210 52.667 53.050 -0.288 0.000 0.896 103 N CB 0.757 39.110 38.487 -0.224 0.000 1.064 103 N HN 0.551 nan 8.380 nan 0.000 0.518 104 E N 0.000 120.245 120.200 0.075 0.000 2.725 104 E HA 0.000 4.350 4.350 0.000 0.000 0.291 104 E CA 0.000 56.444 56.400 0.074 0.000 0.976 104 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 104 E HN 0.000 nan 8.360 nan 0.000 0.440