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 1j0w_1_A DATA FIRST_RESID 9 DATA SEQUENCE QSERFNVYLX PSPNLDVHGE CALQITYEYI CLWDVQNPRV KLISWPLSAL DATA SEQUENCE RRYGRDTTWF TFEAGRXCET GEGLFIFQTR DGEAIYQKVH SAALAIAEL 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 176.077 176.000 0.129 0.000 1.003 9 Q CA 0.000 55.915 55.803 0.187 0.000 1.022 9 Q CB 0.000 28.883 28.738 0.241 0.000 1.108 10 S N 0.513 116.148 115.700 -0.109 0.000 3.945 10 S HA -0.263 4.207 4.470 0.001 0.000 0.299 10 S C 0.788 175.002 174.600 -0.644 0.000 1.704 10 S CA 1.676 59.569 58.200 -0.511 0.000 1.427 10 S CB -0.123 62.565 63.200 -0.855 0.000 0.495 10 S HN 0.702 nan 8.310 nan 0.000 0.308 11 E N 0.287 120.141 120.200 -0.577 0.000 2.306 11 E HA 0.145 4.496 4.350 0.001 0.000 0.201 11 E C 0.219 176.568 176.600 -0.418 0.000 0.874 11 E CA 0.379 56.565 56.400 -0.356 0.000 0.972 11 E CB 0.362 29.944 29.700 -0.197 0.000 0.957 11 E HN 0.484 nan 8.360 nan 0.000 0.492 12 R N 0.258 120.478 120.500 -0.466 0.000 2.387 12 R HA 0.394 4.735 4.340 0.001 0.000 0.314 12 R C -1.175 174.867 176.300 -0.430 0.000 0.958 12 R CA -0.626 55.300 56.100 -0.290 0.000 0.846 12 R CB 1.193 31.384 30.300 -0.182 0.000 1.147 12 R HN 0.029 nan 8.270 nan 0.000 0.447 13 F N 1.757 121.719 119.950 0.019 0.000 2.427 13 F HA 0.300 4.827 4.527 0.000 0.000 0.346 13 F C 0.690 176.519 175.800 0.049 0.000 1.120 13 F CA -0.899 57.107 58.000 0.011 0.000 1.033 13 F CB 1.279 40.260 39.000 -0.033 0.000 1.126 13 F HN 0.242 nan 8.300 nan 0.000 0.462 14 N N 3.427 122.258 118.700 0.219 0.000 2.470 14 N HA 0.372 5.113 4.740 0.001 0.000 0.268 14 N C -0.433 175.211 175.510 0.225 0.000 1.136 14 N CA 0.102 53.264 53.050 0.187 0.000 0.961 14 N CB 1.685 40.251 38.487 0.132 0.000 1.067 14 N HN 0.496 nan 8.380 nan 0.000 0.468 15 V N 0.492 120.564 119.914 0.263 0.000 3.165 15 V HA 0.600 4.721 4.120 0.001 0.000 0.309 15 V C -1.665 174.659 176.094 0.384 0.000 1.267 15 V CA -0.974 61.530 62.300 0.340 0.000 1.067 15 V CB 2.282 34.354 31.823 0.415 0.000 1.082 15 V HN 0.576 nan 8.190 nan 0.000 0.451 16 Y N 1.475 121.969 120.300 0.324 0.000 2.333 16 Y HA 0.720 5.270 4.550 0.001 0.000 0.324 16 Y C -0.589 175.464 175.900 0.256 0.000 1.033 16 Y CA -0.811 57.438 58.100 0.248 0.000 1.224 16 Y CB 1.526 40.089 38.460 0.171 0.000 1.120 16 Y HN 1.003 nan 8.280 nan 0.000 0.457 20 S N 0.645 116.340 115.700 -0.007 0.000 2.549 20 S HA 0.697 5.167 4.470 0.001 0.000 0.280 20 S C -2.016 172.586 174.600 0.004 0.000 1.109 20 S CA -1.072 57.108 58.200 -0.033 0.000 0.905 20 S CB 2.362 65.571 63.200 0.014 0.000 1.081 20 S HN 0.314 nan 8.310 nan 0.000 0.477 21 P HA -0.049 nan 4.420 nan 0.000 0.222 21 P C 0.449 177.778 177.300 0.047 0.000 1.147 21 P CA 1.049 64.147 63.100 -0.004 0.000 0.790 21 P CB -0.198 31.482 31.700 -0.033 0.000 0.780 22 N N -1.205 117.556 118.700 0.102 0.000 2.392 22 N HA 0.074 4.814 4.740 0.001 0.000 0.177 22 N C 0.213 175.851 175.510 0.213 0.000 1.066 22 N CA -0.347 52.808 53.050 0.175 0.000 0.895 22 N CB 0.145 38.797 38.487 0.274 0.000 0.988 22 N HN 0.059 nan 8.380 nan 0.000 0.457 23 L N 0.345 121.718 121.223 0.249 0.000 2.346 23 L HA 0.259 4.599 4.340 0.001 0.000 0.274 23 L C -0.322 176.625 176.870 0.128 0.000 1.007 23 L CA -0.185 54.774 54.840 0.197 0.000 0.818 23 L CB 1.873 44.109 42.059 0.295 0.000 1.284 23 L HN -0.163 nan 8.230 nan 0.000 0.424 24 D N 1.889 122.341 120.400 0.086 0.000 2.368 24 D HA 0.124 4.764 4.640 0.001 0.000 0.218 24 D C -0.756 175.606 176.300 0.103 0.000 1.112 24 D CA 0.245 54.293 54.000 0.080 0.000 0.834 24 D CB 0.425 41.257 40.800 0.052 0.000 0.953 24 D HN 0.178 nan 8.370 nan 0.000 0.505 25 V N 1.466 121.444 119.914 0.107 0.000 2.628 25 V HA 0.567 4.687 4.120 0.001 0.000 0.306 25 V C -0.910 175.277 176.094 0.155 0.000 1.045 25 V CA -0.479 61.881 62.300 0.100 0.000 0.905 25 V CB 1.678 33.524 31.823 0.037 0.000 0.997 25 V HN 0.442 nan 8.190 nan 0.000 0.436 26 H N 3.472 122.524 119.070 -0.030 0.000 2.933 26 H HA 0.799 5.355 4.556 0.001 0.000 0.310 26 H C -0.089 175.119 175.328 -0.200 0.000 1.351 26 H CA -0.103 55.889 56.048 -0.094 0.000 1.137 26 H CB 1.471 31.202 29.762 -0.053 0.000 1.853 26 H HN 1.568 nan 8.280 nan 0.000 0.539 27 G N 0.687 109.114 108.800 -0.622 0.000 2.627 27 G HA2 -0.150 3.810 3.960 0.001 0.000 0.214 27 G HA3 -0.150 3.810 3.960 0.001 0.000 0.214 27 G C -0.550 173.921 174.900 -0.714 0.000 1.331 27 G CA -0.169 44.358 45.100 -0.954 0.000 0.891 27 G HN 1.114 nan 8.290 nan 0.000 0.539 28 E N -0.619 119.355 120.200 -0.377 0.000 2.398 28 E HA 0.497 4.847 4.350 0.001 0.000 0.263 28 E C 0.677 177.278 176.600 0.002 0.000 1.046 28 E CA -0.011 56.341 56.400 -0.079 0.000 0.908 28 E CB 0.740 30.474 29.700 0.056 0.000 0.963 28 E HN 1.736 nan 8.360 nan 0.000 0.431 29 C N -0.291 119.076 119.300 0.111 0.000 3.284 29 C HA 0.869 5.330 4.460 0.001 0.000 0.348 29 C C -0.917 174.206 174.990 0.221 0.000 1.448 29 C CA -0.614 58.502 59.018 0.164 0.000 1.223 29 C CB 0.618 28.469 27.740 0.185 0.000 1.588 29 C HN 0.990 nan 8.230 nan 0.000 0.451 30 A N 0.732 123.706 122.820 0.257 0.000 2.319 30 A HA 0.729 5.050 4.320 0.001 0.000 0.310 30 A C -0.897 176.876 177.584 0.316 0.000 1.152 30 A CA -0.371 51.817 52.037 0.251 0.000 0.783 30 A CB 0.769 19.879 19.000 0.183 0.000 1.184 30 A HN 1.393 nan 8.150 nan 0.000 0.474 31 L N 2.120 123.512 121.223 0.281 0.000 2.350 31 L HA 0.590 4.930 4.340 0.001 0.000 0.275 31 L C -0.044 177.002 176.870 0.293 0.000 1.099 31 L CA -0.232 54.763 54.840 0.257 0.000 0.808 31 L CB 1.092 43.203 42.059 0.086 0.000 1.149 31 L HN 0.849 nan 8.230 nan 0.000 0.442 32 Q N 3.846 123.813 119.800 0.278 0.000 2.315 32 Q HA 0.442 4.783 4.340 0.001 0.000 0.273 32 Q C -1.813 174.302 176.000 0.193 0.000 1.053 32 Q CA -0.784 55.171 55.803 0.254 0.000 0.817 32 Q CB 2.324 31.261 28.738 0.331 0.000 1.326 32 Q HN 0.654 nan 8.270 nan 0.000 0.423 33 I N 3.142 123.805 120.570 0.156 0.000 2.330 33 I HA 0.306 4.476 4.170 0.001 0.000 0.289 33 I C 0.479 176.661 176.117 0.109 0.000 1.001 33 I CA -0.002 61.355 61.300 0.095 0.000 1.193 33 I CB 1.721 39.741 38.000 0.033 0.000 1.345 33 I HN 0.701 nan 8.210 nan 0.000 0.461 34 T N 2.102 116.735 114.554 0.131 0.000 2.893 34 T HA 0.246 4.597 4.350 0.001 0.000 0.279 34 T C 1.171 175.945 174.700 0.124 0.000 0.991 34 T CA -0.179 62.016 62.100 0.159 0.000 0.950 34 T CB 0.409 69.404 68.868 0.212 0.000 1.223 34 T HN 0.445 nan 8.240 nan 0.000 0.585 35 Y N 0.591 120.936 120.300 0.074 0.000 2.139 35 Y HA -0.120 4.430 4.550 0.001 0.000 0.282 35 Y C 2.384 178.298 175.900 0.024 0.000 1.179 35 Y CA 2.424 60.549 58.100 0.041 0.000 1.161 35 Y CB -0.049 38.437 38.460 0.043 0.000 0.970 35 Y HN 0.875 nan 8.280 nan 0.000 0.511 36 E N -2.736 117.481 120.200 0.029 0.000 2.514 36 E HA 0.158 4.508 4.350 0.001 0.000 0.215 36 E C -0.979 175.496 176.600 -0.208 0.000 0.946 36 E CA -0.063 56.262 56.400 -0.124 0.000 1.038 36 E CB 0.413 30.097 29.700 -0.026 0.000 1.069 36 E HN 0.308 nan 8.360 nan 0.000 0.503 37 Y N -1.031 119.251 120.300 -0.031 0.000 2.677 37 Y HA 0.463 5.013 4.550 0.001 0.000 0.334 37 Y C -0.575 175.319 175.900 -0.011 0.000 1.154 37 Y CA -1.088 57.000 58.100 -0.020 0.000 1.070 37 Y CB 1.120 39.579 38.460 -0.002 0.000 1.294 37 Y HN -0.228 nan 8.280 nan 0.000 0.475 38 I N 1.881 122.591 120.570 0.232 0.000 2.354 38 I HA 0.469 4.640 4.170 0.001 0.000 0.292 38 I C -1.067 175.205 176.117 0.258 0.000 0.989 38 I CA -0.368 61.033 61.300 0.169 0.000 1.188 38 I CB 0.845 38.893 38.000 0.081 0.000 1.342 38 I HN 0.466 nan 8.210 nan 0.000 0.457 39 C N 6.490 125.897 119.300 0.180 0.000 2.561 39 C HA 0.605 5.066 4.460 0.001 0.000 0.319 39 C C -0.132 174.916 174.990 0.097 0.000 1.198 39 C CA -0.898 58.133 59.018 0.022 0.000 1.665 39 C CB 1.464 29.104 27.740 -0.166 0.000 2.258 39 C HN 0.556 nan 8.230 nan 0.000 0.493 40 L N 1.845 123.058 121.223 -0.016 0.000 2.319 40 L HA 0.394 4.735 4.340 0.001 0.000 0.281 40 L C -1.050 175.786 176.870 -0.056 0.000 1.005 40 L CA -0.052 54.864 54.840 0.127 0.000 0.828 40 L CB 0.773 42.981 42.059 0.248 0.000 1.227 40 L HN 0.712 nan 8.230 nan 0.000 0.415 41 W N 1.705 123.053 121.300 0.080 0.000 2.512 41 W HA 0.304 4.965 4.660 0.001 0.000 0.335 41 W C 0.383 176.926 176.519 0.039 0.000 1.088 41 W CA -0.196 57.170 57.345 0.036 0.000 1.236 41 W CB 1.006 30.478 29.460 0.019 0.000 1.307 41 W HN 0.411 nan 8.180 nan 0.000 0.567 42 D N 0.219 120.787 120.400 0.280 0.000 2.382 42 D HA 0.087 4.727 4.640 0.001 0.000 0.240 42 D C 0.549 176.942 176.300 0.156 0.000 1.146 42 D CA 0.181 54.277 54.000 0.160 0.000 0.897 42 D CB 1.488 42.358 40.800 0.115 0.000 1.197 42 D HN 0.156 nan 8.370 nan 0.000 0.432 43 V N 2.293 122.266 119.914 0.098 0.000 2.949 43 V HA -0.073 4.048 4.120 0.001 0.000 0.245 43 V C 2.021 178.142 176.094 0.046 0.000 1.086 43 V CA 0.604 62.948 62.300 0.073 0.000 1.097 43 V CB -0.022 31.842 31.823 0.068 0.000 0.762 43 V HN 0.579 nan 8.190 nan 0.000 0.470 44 Q N 0.453 120.277 119.800 0.039 0.000 2.050 44 Q HA -0.083 4.257 4.340 0.001 0.000 0.202 44 Q C 1.155 177.171 176.000 0.027 0.000 0.980 44 Q CA 1.210 57.029 55.803 0.027 0.000 0.840 44 Q CB -0.271 28.479 28.738 0.020 0.000 0.898 44 Q HN 0.490 nan 8.270 nan 0.000 0.424 45 N N 0.508 119.233 118.700 0.042 0.000 2.626 45 N HA 0.127 4.867 4.740 0.001 0.000 0.242 45 N C -2.293 173.262 175.510 0.076 0.000 1.005 45 N CA -1.959 51.118 53.050 0.045 0.000 0.905 45 N CB 1.346 39.862 38.487 0.049 0.000 1.128 45 N HN -0.095 nan 8.380 nan 0.000 0.512 46 P HA 0.028 nan 4.420 nan 0.000 0.244 46 P C 0.450 177.749 177.300 -0.002 0.000 1.211 46 P CA 0.449 63.558 63.100 0.014 0.000 0.760 46 P CB 0.386 32.031 31.700 -0.091 0.000 0.961 47 R N -0.819 119.735 120.500 0.089 0.000 2.290 47 R HA 0.158 4.498 4.340 0.001 0.000 0.197 47 R C 0.394 176.945 176.300 0.418 0.000 0.913 47 R CA 0.108 56.292 56.100 0.141 0.000 1.040 47 R CB 0.396 30.738 30.300 0.070 0.000 0.992 47 R HN 0.028 nan 8.270 nan 0.000 0.500 48 V N 2.456 122.581 119.914 0.352 0.000 2.385 48 V HA 0.132 4.252 4.120 0.001 0.000 0.269 48 V C 0.087 176.284 176.094 0.171 0.000 1.043 48 V CA -0.645 61.791 62.300 0.227 0.000 0.906 48 V CB 1.201 33.086 31.823 0.103 0.000 0.995 48 V HN 0.050 nan 8.190 nan 0.000 0.467 49 K N 4.335 124.607 120.400 -0.213 0.000 2.276 49 K HA 0.380 4.701 4.320 0.001 0.000 0.285 49 K C 0.577 176.949 176.600 -0.380 0.000 1.062 49 K CA -0.461 55.390 56.287 -0.726 0.000 0.918 49 K CB 0.904 32.714 32.500 -1.150 0.000 1.055 49 K HN 0.624 nan 8.250 nan 0.000 0.477 50 L N 4.416 125.465 121.223 -0.290 0.000 2.131 50 L HA 0.116 4.456 4.340 0.001 0.000 0.206 50 L C 0.988 177.700 176.870 -0.263 0.000 1.087 50 L CA 0.449 55.175 54.840 -0.190 0.000 0.767 50 L CB 0.030 42.037 42.059 -0.087 0.000 0.917 50 L HN 0.626 nan 8.230 nan 0.000 0.441 51 I N -2.432 117.922 120.570 -0.359 0.000 2.951 51 I HA 0.325 4.496 4.170 0.001 0.000 0.304 51 I C -1.564 174.190 176.117 -0.605 0.000 1.550 51 I CA -0.149 60.846 61.300 -0.508 0.000 0.947 51 I CB 2.244 39.890 38.000 -0.591 0.000 1.351 51 I HN -0.204 nan 8.210 nan 0.000 0.548 52 S N 2.918 118.150 115.700 -0.780 0.000 2.570 52 S HA 0.724 5.194 4.470 0.001 0.000 0.270 52 S C -2.187 172.091 174.600 -0.538 0.000 1.149 52 S CA -0.566 57.328 58.200 -0.509 0.000 0.837 52 S CB 2.178 65.133 63.200 -0.407 0.000 1.124 52 S HN 0.471 nan 8.310 nan 0.000 0.465 53 W N 2.873 124.224 121.300 0.085 0.000 2.900 53 W HA 0.328 4.988 4.660 0.001 0.000 0.336 53 W C -2.988 173.608 176.519 0.129 0.000 1.064 53 W CA -1.935 55.452 57.345 0.070 0.000 1.237 53 W CB 1.671 31.080 29.460 -0.084 0.000 1.391 53 W HN 0.393 nan 8.180 nan 0.000 0.468 54 P HA 0.062 nan 4.420 nan 0.000 0.271 54 P C 1.047 178.258 177.300 -0.150 0.000 1.218 54 P CA 0.078 63.007 63.100 -0.284 0.000 0.780 54 P CB 1.458 32.909 31.700 -0.414 0.000 0.901 55 L N 1.914 122.998 121.223 -0.232 0.000 2.189 55 L HA -0.234 4.107 4.340 0.001 0.000 0.214 55 L C 2.303 179.086 176.870 -0.144 0.000 1.097 55 L CA 2.162 56.885 54.840 -0.194 0.000 0.764 55 L CB -0.858 41.070 42.059 -0.219 0.000 0.900 55 L HN 0.452 nan 8.230 nan 0.000 0.436 56 S N -0.822 114.793 115.700 -0.143 0.000 2.522 56 S HA 0.048 4.519 4.470 0.001 0.000 0.227 56 S C 1.748 176.336 174.600 -0.021 0.000 0.986 56 S CA 0.473 58.627 58.200 -0.077 0.000 0.929 56 S CB -0.086 63.059 63.200 -0.092 0.000 0.769 56 S HN 0.337 nan 8.310 nan 0.000 0.529 57 A N 1.008 123.826 122.820 -0.002 0.000 2.251 57 A HA 0.475 4.795 4.320 0.001 0.000 0.209 57 A C 0.600 178.239 177.584 0.091 0.000 1.187 57 A CA -0.297 51.779 52.037 0.066 0.000 0.823 57 A CB -0.367 18.709 19.000 0.127 0.000 0.846 57 A HN 0.537 nan 8.150 nan 0.000 0.486 58 L N 0.384 121.638 121.223 0.052 0.000 2.281 58 L HA 0.299 4.639 4.340 0.001 0.000 0.285 58 L C 1.299 178.260 176.870 0.152 0.000 1.074 58 L CA -0.559 54.337 54.840 0.093 0.000 0.817 58 L CB 0.810 42.888 42.059 0.031 0.000 1.168 58 L HN 0.343 nan 8.230 nan 0.000 0.434 59 R N 2.311 122.904 120.500 0.156 0.000 2.060 59 R HA 0.150 4.491 4.340 0.001 0.000 0.218 59 R C 0.359 176.722 176.300 0.105 0.000 1.200 59 R CA 0.594 56.761 56.100 0.112 0.000 0.935 59 R CB 0.094 30.448 30.300 0.089 0.000 0.814 59 R HN 0.535 nan 8.270 nan 0.000 0.460 60 R N 0.179 120.744 120.500 0.108 0.000 2.875 60 R HA 0.380 4.720 4.340 0.001 0.000 0.251 60 R C -0.976 175.442 176.300 0.197 0.000 1.123 60 R CA -0.717 55.403 56.100 0.033 0.000 1.064 60 R CB 1.031 31.323 30.300 -0.013 0.000 1.205 60 R HN 0.340 nan 8.270 nan 0.000 0.503 61 Y N -3.514 116.830 120.300 0.073 0.000 2.393 61 Y HA 0.600 5.151 4.550 0.001 0.000 0.320 61 Y C -0.890 175.130 175.900 0.200 0.000 1.241 61 Y CA -1.066 57.089 58.100 0.091 0.000 1.122 61 Y CB 0.962 39.508 38.460 0.143 0.000 1.322 61 Y HN 0.848 nan 8.280 nan 0.000 0.441 62 G N 2.359 111.311 108.800 0.253 0.000 2.788 62 G HA2 0.842 4.802 3.960 0.001 0.000 0.293 62 G HA3 0.842 4.802 3.960 0.001 0.000 0.293 62 G C -1.777 173.268 174.900 0.242 0.000 1.392 62 G CA -1.257 43.970 45.100 0.211 0.000 0.810 62 G HN 0.946 nan 8.290 nan 0.000 0.508 63 R N -0.022 120.557 120.500 0.132 0.000 2.733 63 R HA 0.687 5.028 4.340 0.001 0.000 0.272 63 R C -2.213 174.155 176.300 0.112 0.000 1.029 63 R CA -0.675 55.551 56.100 0.211 0.000 0.888 63 R CB 1.226 31.690 30.300 0.273 0.000 1.251 63 R HN 0.566 nan 8.270 nan 0.000 0.464 64 D N -1.214 119.292 120.400 0.176 0.000 2.801 64 D HA 0.369 5.010 4.640 0.001 0.000 0.277 64 D C 0.287 176.641 176.300 0.090 0.000 1.125 64 D CA 0.469 54.557 54.000 0.147 0.000 1.102 64 D CB 1.801 42.783 40.800 0.303 0.000 1.400 64 D HN 0.597 nan 8.370 nan 0.000 0.601 65 T N -3.329 111.255 114.554 0.051 0.000 3.107 65 T HA 0.108 4.459 4.350 0.001 0.000 0.249 65 T C 1.049 175.722 174.700 -0.045 0.000 1.096 65 T CA 1.102 63.205 62.100 0.005 0.000 1.012 65 T CB -0.314 68.552 68.868 -0.005 0.000 0.977 65 T HN 0.366 nan 8.240 nan 0.000 0.527 66 T N -3.449 111.053 114.554 -0.088 0.000 3.186 66 T HA 0.402 4.752 4.350 0.001 0.000 0.292 66 T C -0.524 173.890 174.700 -0.477 0.000 0.915 66 T CA -0.823 61.082 62.100 -0.326 0.000 0.902 66 T CB -0.217 68.338 68.868 -0.522 0.000 1.192 66 T HN 0.494 nan 8.240 nan 0.000 0.563 67 W N 0.306 121.674 121.300 0.112 0.000 3.083 67 W HA 0.754 5.414 4.660 0.001 0.000 0.333 67 W C -1.415 175.255 176.519 0.252 0.000 1.217 67 W CA -1.528 55.917 57.345 0.167 0.000 1.170 67 W CB 1.460 30.983 29.460 0.106 0.000 1.437 67 W HN 0.128 nan 8.180 nan 0.000 0.557 68 F N 2.172 122.393 119.950 0.451 0.000 2.581 68 F HA 0.744 5.271 4.527 0.001 0.000 0.311 68 F C -0.598 175.435 175.800 0.387 0.000 1.113 68 F CA -0.424 57.766 58.000 0.316 0.000 0.935 68 F CB 1.625 40.733 39.000 0.179 0.000 1.232 68 F HN 0.314 nan 8.300 nan 0.000 0.445 69 T N 2.399 116.590 114.554 -0.605 0.000 2.868 69 T HA 0.805 5.156 4.350 0.001 0.000 0.306 69 T C -1.322 173.053 174.700 -0.542 0.000 1.224 69 T CA -0.690 61.136 62.100 -0.456 0.000 1.012 69 T CB 2.060 70.788 68.868 -0.233 0.000 1.221 69 T HN 0.973 nan 8.240 nan 0.000 0.499 70 F N -1.451 118.321 119.950 -0.297 0.000 2.668 70 F HA 0.851 5.378 4.527 0.001 0.000 0.309 70 F C -1.197 174.566 175.800 -0.062 0.000 1.117 70 F CA -1.255 56.648 58.000 -0.161 0.000 0.951 70 F CB 1.409 40.306 39.000 -0.172 0.000 1.323 70 F HN 0.728 nan 8.300 nan 0.000 0.451 71 E N 1.459 121.836 120.200 0.295 0.000 2.158 71 E HA 0.716 5.066 4.350 0.001 0.000 0.271 71 E C -1.070 175.731 176.600 0.335 0.000 0.911 71 E CA -1.130 55.378 56.400 0.180 0.000 0.767 71 E CB 1.944 31.687 29.700 0.071 0.000 1.120 71 E HN 0.931 nan 8.360 nan 0.000 0.405 72 A N 2.752 125.804 122.820 0.387 0.000 2.312 72 A HA 0.708 5.029 4.320 0.001 0.000 0.326 72 A C 0.458 178.207 177.584 0.275 0.000 1.172 72 A CA -0.151 52.123 52.037 0.394 0.000 0.821 72 A CB 1.187 20.568 19.000 0.636 0.000 1.166 72 A HN 0.698 nan 8.150 nan 0.000 0.493 73 G N 0.616 109.547 108.800 0.217 0.000 2.516 73 G HA2 0.438 4.399 3.960 0.001 0.000 0.276 73 G HA3 0.438 4.399 3.960 0.001 0.000 0.276 73 G C 0.371 175.372 174.900 0.168 0.000 1.390 73 G CA -0.420 44.774 45.100 0.157 0.000 1.050 73 G HN 0.836 nan 8.290 nan 0.000 0.519 77 E N 0.703 120.879 120.200 -0.039 0.000 2.007 77 E HA -0.192 4.158 4.350 0.001 0.000 0.194 77 E C 2.059 178.640 176.600 -0.030 0.000 0.999 77 E CA 2.695 59.047 56.400 -0.081 0.000 0.811 77 E CB -0.092 29.489 29.700 -0.197 0.000 0.762 77 E HN 0.944 nan 8.360 nan 0.000 0.450 78 T N -1.759 112.772 114.554 -0.038 0.000 2.881 78 T HA 0.062 4.412 4.350 0.001 0.000 0.270 78 T C 1.150 175.982 174.700 0.220 0.000 1.068 78 T CA 0.870 63.049 62.100 0.131 0.000 1.131 78 T CB -0.403 68.656 68.868 0.318 0.000 0.871 78 T HN 0.478 nan 8.240 nan 0.000 0.479 79 G N 1.122 110.054 108.800 0.219 0.000 2.725 79 G HA2 -0.213 3.747 3.960 0.001 0.000 0.220 79 G HA3 -0.213 3.747 3.960 0.001 0.000 0.220 79 G C -0.492 174.580 174.900 0.286 0.000 1.357 79 G CA -0.261 44.960 45.100 0.201 0.000 0.866 79 G HN 0.810 nan 8.290 nan 0.000 0.548 80 E N 0.291 120.614 120.200 0.205 0.000 2.529 80 E HA 0.440 4.791 4.350 0.001 0.000 0.259 80 E C 0.706 177.416 176.600 0.184 0.000 0.966 80 E CA 0.951 57.462 56.400 0.184 0.000 0.937 80 E CB -0.156 29.607 29.700 0.104 0.000 0.923 80 E HN 1.824 nan 8.360 nan 0.000 0.468 81 G N 2.774 111.671 108.800 0.162 0.000 2.368 81 G HA2 0.323 4.283 3.960 0.001 0.000 0.293 81 G HA3 0.323 4.283 3.960 0.001 0.000 0.293 81 G C -2.082 172.589 174.900 -0.381 0.000 1.467 81 G CA -0.927 44.127 45.100 -0.077 0.000 0.804 81 G HN 0.514 nan 8.290 nan 0.000 0.535 82 L N 0.032 120.795 121.223 -0.767 0.000 2.307 82 L HA 0.905 5.245 4.340 0.001 0.000 0.284 82 L C -1.447 174.557 176.870 -1.443 0.000 1.023 82 L CA -1.006 53.348 54.840 -0.810 0.000 0.810 82 L CB 0.839 42.609 42.059 -0.481 0.000 1.231 82 L HN 0.367 nan 8.230 nan 0.000 0.423 83 F N 5.863 125.470 119.950 -0.571 0.000 2.507 83 F HA 0.551 5.078 4.527 0.000 0.000 0.328 83 F C -0.269 175.153 175.800 -0.630 0.000 1.136 83 F CA -0.534 57.042 58.000 -0.706 0.000 0.930 83 F CB 1.364 39.740 39.000 -1.040 0.000 1.166 83 F HN 0.201 nan 8.300 nan 0.000 0.436 84 I N 4.066 124.385 120.570 -0.418 0.000 2.354 84 I HA 0.424 4.595 4.170 0.001 0.000 0.292 84 I C -1.105 174.943 176.117 -0.115 0.000 0.989 84 I CA -0.538 60.640 61.300 -0.204 0.000 1.188 84 I CB 1.079 38.935 38.000 -0.239 0.000 1.342 84 I HN 0.349 nan 8.210 nan 0.000 0.457 85 F N 4.016 124.142 119.950 0.293 0.000 2.507 85 F HA 0.419 4.947 4.527 0.001 0.000 0.325 85 F C 0.226 176.363 175.800 0.562 0.000 1.116 85 F CA -0.659 57.597 58.000 0.427 0.000 0.930 85 F CB 1.508 40.755 39.000 0.412 0.000 1.146 85 F HN 0.382 nan 8.300 nan 0.000 0.447 86 Q N 1.981 122.159 119.800 0.629 0.000 2.256 86 Q HA 0.536 4.877 4.340 0.001 0.000 0.254 86 Q C -0.529 175.580 176.000 0.182 0.000 0.916 86 Q CA -0.034 55.873 55.803 0.172 0.000 0.932 86 Q CB 1.754 30.387 28.738 -0.174 0.000 1.207 86 Q HN 0.880 nan 8.270 nan 0.000 0.426 87 T N 1.646 116.238 114.554 0.063 0.000 2.786 87 T HA 0.368 4.718 4.350 0.001 0.000 0.316 87 T C -0.238 174.462 174.700 -0.001 0.000 1.503 87 T CA -0.617 61.532 62.100 0.081 0.000 1.019 87 T CB 1.104 70.054 68.868 0.136 0.000 1.415 87 T HN 0.632 nan 8.240 nan 0.000 0.496 88 R N 0.919 121.425 120.500 0.010 0.000 2.334 88 R HA 0.224 4.564 4.340 0.001 0.000 0.212 88 R C -0.036 176.262 176.300 -0.003 0.000 0.897 88 R CA 0.197 56.292 56.100 -0.008 0.000 1.056 88 R CB 0.210 30.513 30.300 0.004 0.000 1.046 88 R HN 0.618 nan 8.270 nan 0.000 0.513 89 D N 0.282 120.672 120.400 -0.017 0.000 2.427 89 D HA 0.104 4.744 4.640 0.001 0.000 0.224 89 D C 1.416 177.589 176.300 -0.211 0.000 1.157 89 D CA 0.058 53.995 54.000 -0.106 0.000 0.828 89 D CB 0.604 41.339 40.800 -0.108 0.000 0.974 89 D HN 0.192 nan 8.370 nan 0.000 0.498 90 G N 1.344 110.101 108.800 -0.071 0.000 2.513 90 G HA2 -0.306 3.655 3.960 0.001 0.000 0.219 90 G HA3 -0.306 3.655 3.960 0.001 0.000 0.219 90 G C 1.550 176.432 174.900 -0.031 0.000 1.160 90 G CA 0.601 45.703 45.100 0.004 0.000 0.767 90 G HN 0.167 nan 8.290 nan 0.000 0.571 91 E N 0.650 120.832 120.200 -0.031 0.000 2.031 91 E HA -0.065 4.285 4.350 0.001 0.000 0.193 91 E C 3.028 179.616 176.600 -0.020 0.000 0.994 91 E CA 1.115 57.514 56.400 -0.002 0.000 0.800 91 E CB -0.572 29.129 29.700 0.001 0.000 0.752 91 E HN 0.319 nan 8.360 nan 0.000 0.447 92 A N 1.064 123.813 122.820 -0.118 0.000 1.902 92 A HA -0.157 4.163 4.320 0.001 0.000 0.217 92 A C 2.357 179.724 177.584 -0.362 0.000 1.181 92 A CA 1.253 53.194 52.037 -0.160 0.000 0.623 92 A CB -0.671 18.255 19.000 -0.122 0.000 0.818 92 A HN 0.222 nan 8.150 nan 0.000 0.443 93 I N -1.985 118.181 120.570 -0.672 0.000 2.226 93 I HA -0.267 3.904 4.170 0.001 0.000 0.245 93 I C 2.493 178.310 176.117 -0.500 0.000 1.100 93 I CA 1.852 62.649 61.300 -0.839 0.000 1.374 93 I CB -0.439 36.873 38.000 -1.147 0.000 1.057 93 I HN 0.566 nan 8.210 nan 0.000 0.413 94 Y N 1.905 121.985 120.300 -0.367 0.000 2.145 94 Y HA -0.275 4.275 4.550 0.001 0.000 0.286 94 Y C 2.684 178.623 175.900 0.065 0.000 1.145 94 Y CA 1.509 59.596 58.100 -0.020 0.000 1.148 94 Y CB -0.228 38.348 38.460 0.193 0.000 0.981 94 Y HN 0.141 nan 8.280 nan 0.000 0.507 95 Q N 0.917 120.858 119.800 0.234 0.000 2.084 95 Q HA -0.185 4.155 4.340 0.001 0.000 0.202 95 Q C 2.141 178.145 176.000 0.008 0.000 0.978 95 Q CA 1.623 57.519 55.803 0.154 0.000 0.844 95 Q CB -0.437 28.402 28.738 0.168 0.000 0.898 95 Q HN 0.506 nan 8.270 nan 0.000 0.426 96 K N 0.280 120.658 120.400 -0.036 0.000 2.032 96 K HA -0.103 4.218 4.320 0.001 0.000 0.209 96 K C 2.236 178.769 176.600 -0.112 0.000 1.048 96 K CA 1.201 57.461 56.287 -0.046 0.000 0.927 96 K CB -0.342 32.150 32.500 -0.014 0.000 0.712 96 K HN 0.067 nan 8.250 nan 0.000 0.441 97 V N 0.729 120.519 119.914 -0.206 0.000 2.307 97 V HA -0.254 3.866 4.120 0.001 0.000 0.245 97 V C 2.384 178.315 176.094 -0.273 0.000 1.045 97 V CA 1.722 63.829 62.300 -0.321 0.000 1.024 97 V CB -0.606 30.917 31.823 -0.500 0.000 0.651 97 V HN 0.443 nan 8.190 nan 0.000 0.449 98 H N -0.556 118.317 119.070 -0.328 0.000 2.270 98 H HA -0.188 4.369 4.556 0.001 0.000 0.299 98 H C 2.701 177.973 175.328 -0.093 0.000 1.077 98 H CA 1.682 57.654 56.048 -0.126 0.000 1.294 98 H CB 0.102 29.728 29.762 -0.227 0.000 1.371 98 H HN 0.427 nan 8.280 nan 0.000 0.491 99 S N -0.015 115.620 115.700 -0.109 0.000 2.369 99 S HA -0.271 4.200 4.470 0.001 0.000 0.225 99 S C 2.374 176.887 174.600 -0.143 0.000 1.043 99 S CA 1.770 59.884 58.200 -0.143 0.000 1.074 99 S CB -0.662 62.500 63.200 -0.064 0.000 0.962 99 S HN 0.598 nan 8.310 nan 0.000 0.433 100 A N 0.865 123.604 122.820 -0.135 0.000 2.019 100 A HA 0.218 4.538 4.320 0.001 0.000 0.219 100 A C 2.369 179.827 177.584 -0.209 0.000 1.164 100 A CA 1.861 53.791 52.037 -0.178 0.000 0.644 100 A CB -1.111 17.787 19.000 -0.170 0.000 0.805 100 A HN 0.786 nan 8.150 nan 0.000 0.449 101 A N -0.360 122.361 122.820 -0.164 0.000 1.929 101 A HA 0.099 4.419 4.320 0.001 0.000 0.216 101 A C 2.087 179.611 177.584 -0.101 0.000 1.176 101 A CA 1.208 53.172 52.037 -0.120 0.000 0.628 101 A CB -0.410 18.578 19.000 -0.020 0.000 0.816 101 A HN 0.448 nan 8.150 nan 0.000 0.444 102 L N -0.933 120.216 121.223 -0.124 0.000 2.109 102 L HA -0.106 4.234 4.340 0.001 0.000 0.207 102 L C 3.070 179.877 176.870 -0.105 0.000 1.086 102 L CA 0.922 55.692 54.840 -0.116 0.000 0.760 102 L CB -0.714 41.234 42.059 -0.185 0.000 0.910 102 L HN 0.448 nan 8.230 nan 0.000 0.437 103 A N 0.688 123.431 122.820 -0.128 0.000 1.858 103 A HA -0.253 4.068 4.320 0.001 0.000 0.216 103 A C 2.155 179.659 177.584 -0.133 0.000 1.190 103 A CA 1.731 53.703 52.037 -0.108 0.000 0.617 103 A CB -0.722 18.205 19.000 -0.123 0.000 0.827 103 A HN 0.310 nan 8.150 nan 0.000 0.443 104 I N 0.044 120.474 120.570 -0.233 0.000 2.850 104 I HA -0.047 4.123 4.170 0.001 0.000 0.266 104 I C 1.613 177.661 176.117 -0.115 0.000 1.257 104 I CA 0.806 61.964 61.300 -0.237 0.000 1.465 104 I CB -0.220 37.595 38.000 -0.309 0.000 1.091 104 I HN 0.229 nan 8.210 nan 0.000 0.467 105 A N 0.189 122.956 122.820 -0.088 0.000 3.033 105 A HA 0.093 4.413 4.320 0.001 0.000 0.250 105 A C 1.670 179.237 177.584 -0.029 0.000 1.633 105 A CA 0.114 52.121 52.037 -0.049 0.000 1.290 105 A CB -0.835 18.141 19.000 -0.039 0.000 1.048 105 A HN 0.542 nan 8.150 nan 0.000 0.648 106 E N -0.017 120.170 120.200 -0.021 0.000 2.015 106 E HA 0.159 4.509 4.350 0.001 0.000 0.191 106 E C 0.245 176.848 176.600 0.004 0.000 0.991 106 E CA 1.259 57.664 56.400 0.008 0.000 0.802 106 E CB -0.008 29.712 29.700 0.032 0.000 0.759 106 E HN 0.504 nan 8.360 nan 0.000 0.447 107 L N 0.000 121.223 121.223 -0.000 0.000 2.949 107 L HA 0.000 4.340 4.340 0.001 0.000 0.249 107 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 107 L CB 0.000 42.062 42.059 0.005 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502