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 3l0r_1_A DATA FIRST_RESID 3 DATA SEQUENCE IPGGWTRQDP TEARFLELAH FATSSQTEGR EFYDTVVTVK EVETQVVAGM DATA SEQUENCE NYKLTIEISP SVcKIGEVQY SAEQcVPKDA QQKSTcVAVI YHVPWQNQKS DATA SEQUENCE VTSYRcEH 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.098 176.117 -0.032 0.000 1.063 3 I CA 0.000 61.285 61.300 -0.024 0.000 1.566 3 I CB 0.000 37.984 38.000 -0.027 0.000 1.214 4 P HA 0.266 nan 4.420 nan 0.000 0.269 4 P C 0.884 178.141 177.300 -0.073 0.000 1.209 4 P CA -0.225 62.849 63.100 -0.042 0.000 0.776 4 P CB 1.091 32.772 31.700 -0.033 0.000 0.876 5 G N 0.844 109.596 108.800 -0.080 0.000 2.712 5 G HA2 0.172 4.128 3.960 -0.006 0.000 0.212 5 G HA3 0.172 4.128 3.960 -0.006 0.000 0.212 5 G C 0.776 175.557 174.900 -0.198 0.000 1.142 5 G CA 0.305 45.329 45.100 -0.126 0.000 0.789 5 G HN 0.799 nan 8.290 nan 0.000 0.535 6 G N -0.825 107.890 108.800 -0.142 0.000 2.588 6 G HA2 0.377 4.333 3.960 -0.006 0.000 0.278 6 G HA3 0.377 4.333 3.960 -0.006 0.000 0.278 6 G C -0.869 173.895 174.900 -0.226 0.000 1.307 6 G CA -1.013 44.008 45.100 -0.132 0.000 1.016 6 G HN 0.220 nan 8.290 nan 0.000 0.503 7 W N -0.658 120.628 121.300 -0.022 0.000 2.316 7 W HA 0.474 5.131 4.660 -0.005 0.000 0.311 7 W C 0.190 176.691 176.519 -0.030 0.000 1.217 7 W CA -0.256 57.069 57.345 -0.032 0.000 1.199 7 W CB 1.338 30.776 29.460 -0.036 0.000 1.202 7 W HN 0.219 nan 8.180 nan 0.000 0.528 8 T N 4.379 119.042 114.554 0.182 0.000 2.758 8 T HA 0.295 4.641 4.350 -0.006 0.000 0.285 8 T C -0.115 174.647 174.700 0.105 0.000 0.981 8 T CA -0.820 61.345 62.100 0.109 0.000 0.965 8 T CB 0.637 69.540 68.868 0.057 0.000 0.927 8 T HN 0.260 nan 8.240 nan 0.000 0.448 9 R N 3.025 123.570 120.500 0.075 0.000 2.442 9 R HA 0.190 4.526 4.340 -0.006 0.000 0.291 9 R C -0.058 176.264 176.300 0.035 0.000 1.069 9 R CA -0.189 55.932 56.100 0.036 0.000 1.022 9 R CB 0.367 30.678 30.300 0.019 0.000 0.976 9 R HN 0.494 nan 8.270 nan 0.000 0.443 10 Q N 1.738 121.539 119.800 0.002 0.000 2.297 10 Q HA 0.130 4.466 4.340 -0.006 0.000 0.269 10 Q C -1.009 175.028 176.000 0.061 0.000 1.051 10 Q CA -0.824 55.010 55.803 0.052 0.000 0.869 10 Q CB 1.313 30.062 28.738 0.018 0.000 1.346 10 Q HN 0.593 nan 8.270 nan 0.000 0.457 11 D N 2.486 122.977 120.400 0.152 0.000 2.363 11 D HA 0.041 4.677 4.640 -0.006 0.000 0.263 11 D C -1.552 174.879 176.300 0.218 0.000 1.258 11 D CA -1.464 52.627 54.000 0.152 0.000 0.907 11 D CB 0.842 41.733 40.800 0.152 0.000 1.107 11 D HN 0.141 nan 8.370 nan 0.000 0.495 12 P HA -0.047 nan 4.420 nan 0.000 0.241 12 P C 0.803 178.231 177.300 0.213 0.000 1.191 12 P CA 0.580 63.752 63.100 0.120 0.000 0.771 12 P CB -0.017 31.697 31.700 0.024 0.000 0.929 13 T N -4.023 110.640 114.554 0.181 0.000 3.129 13 T HA 0.112 4.459 4.350 -0.006 0.000 0.251 13 T C 0.591 175.370 174.700 0.132 0.000 1.117 13 T CA -0.178 62.001 62.100 0.133 0.000 1.034 13 T CB -0.572 68.346 68.868 0.084 0.000 0.968 13 T HN 0.111 nan 8.240 nan 0.000 0.526 14 E N 0.794 121.111 120.200 0.194 0.000 2.384 14 E HA 0.421 4.767 4.350 -0.006 0.000 0.266 14 E C 1.320 177.890 176.600 -0.049 0.000 1.012 14 E CA -0.085 56.325 56.400 0.017 0.000 0.901 14 E CB 0.927 30.528 29.700 -0.166 0.000 0.967 14 E HN 0.364 nan 8.360 nan 0.000 0.435 15 A N 5.221 127.994 122.820 -0.078 0.000 1.917 15 A HA -0.292 4.024 4.320 -0.006 0.000 0.219 15 A C 2.012 179.535 177.584 -0.101 0.000 1.182 15 A CA 1.994 53.998 52.037 -0.055 0.000 0.633 15 A CB -0.532 18.438 19.000 -0.050 0.000 0.819 15 A HN 0.802 nan 8.150 nan 0.000 0.448 16 R N -1.726 118.619 120.500 -0.259 0.000 2.127 16 R HA -0.151 4.185 4.340 -0.006 0.000 0.238 16 R C 1.542 177.709 176.300 -0.222 0.000 1.134 16 R CA 1.890 57.803 56.100 -0.311 0.000 0.975 16 R CB -0.760 29.268 30.300 -0.453 0.000 0.865 16 R HN 0.433 nan 8.270 nan 0.000 0.447 17 F N 0.942 120.880 119.950 -0.020 0.000 2.293 17 F HA 0.047 4.570 4.527 -0.007 0.000 0.297 17 F C 2.078 177.878 175.800 0.002 0.000 1.089 17 F CA -0.047 57.943 58.000 -0.016 0.000 1.377 17 F CB -0.643 38.376 39.000 0.033 0.000 1.051 17 F HN -0.013 nan 8.300 nan 0.000 0.511 18 L N 0.513 121.843 121.223 0.179 0.000 2.056 18 L HA -0.126 4.210 4.340 -0.006 0.000 0.207 18 L C 2.267 179.259 176.870 0.204 0.000 1.078 18 L CA 1.760 56.691 54.840 0.152 0.000 0.749 18 L CB -0.924 41.224 42.059 0.149 0.000 0.901 18 L HN 0.182 nan 8.230 nan 0.000 0.433 19 E N -0.603 119.685 120.200 0.147 0.000 2.070 19 E HA -0.259 4.088 4.350 -0.006 0.000 0.197 19 E C 2.227 178.914 176.600 0.144 0.000 1.004 19 E CA 1.855 58.334 56.400 0.132 0.000 0.805 19 E CB -0.235 29.469 29.700 0.007 0.000 0.744 19 E HN 0.562 nan 8.360 nan 0.000 0.451 20 L N -0.035 121.233 121.223 0.074 0.000 2.093 20 L HA -0.128 4.208 4.340 -0.006 0.000 0.208 20 L C 2.531 179.515 176.870 0.191 0.000 1.085 20 L CA 0.918 55.807 54.840 0.083 0.000 0.755 20 L CB -0.346 41.683 42.059 -0.049 0.000 0.904 20 L HN 0.209 nan 8.230 nan 0.000 0.435 21 A N -0.904 121.994 122.820 0.131 0.000 1.902 21 A HA -0.237 4.079 4.320 -0.006 0.000 0.217 21 A C 2.165 179.774 177.584 0.042 0.000 1.181 21 A CA 1.439 53.513 52.037 0.062 0.000 0.623 21 A CB -0.740 18.246 19.000 -0.023 0.000 0.818 21 A HN 0.406 nan 8.150 nan 0.000 0.443 22 H N -1.965 117.178 119.070 0.121 0.000 2.353 22 H HA -0.127 4.426 4.556 -0.006 0.000 0.300 22 H C 1.970 177.284 175.328 -0.022 0.000 1.090 22 H CA 1.798 57.901 56.048 0.092 0.000 1.327 22 H CB -0.556 29.318 29.762 0.188 0.000 1.383 22 H HN 0.620 nan 8.280 nan 0.000 0.508 23 F N 1.552 121.541 119.950 0.064 0.000 2.095 23 F HA -0.206 4.318 4.527 -0.006 0.000 0.298 23 F C 2.541 178.317 175.800 -0.040 0.000 1.104 23 F CA 1.579 59.565 58.000 -0.024 0.000 1.232 23 F CB -0.400 38.585 39.000 -0.025 0.000 0.987 23 F HN 0.079 nan 8.300 nan 0.000 0.475 24 A N -0.731 122.023 122.820 -0.110 0.000 1.929 24 A HA -0.081 4.236 4.320 -0.006 0.000 0.216 24 A C 2.164 179.670 177.584 -0.130 0.000 1.176 24 A CA 1.974 53.937 52.037 -0.124 0.000 0.628 24 A CB -1.301 17.837 19.000 0.230 0.000 0.816 24 A HN 0.460 nan 8.150 nan 0.000 0.444 25 T N 0.324 114.845 114.554 -0.054 0.000 2.851 25 T HA -0.097 4.249 4.350 -0.006 0.000 0.262 25 T C 2.270 176.782 174.700 -0.314 0.000 1.043 25 T CA 1.693 63.725 62.100 -0.113 0.000 1.140 25 T CB -0.367 68.522 68.868 0.036 0.000 0.872 25 T HN 0.754 nan 8.240 nan 0.000 0.446 26 S N 1.047 116.423 115.700 -0.539 0.000 2.493 26 S HA -0.041 4.425 4.470 -0.006 0.000 0.243 26 S C 2.007 176.396 174.600 -0.352 0.000 0.991 26 S CA 1.244 58.942 58.200 -0.836 0.000 0.957 26 S CB -0.411 61.886 63.200 -1.505 0.000 0.756 26 S HN 0.327 nan 8.310 nan 0.000 0.521 27 S N 0.218 115.684 115.700 -0.389 0.000 2.535 27 S HA 0.197 4.663 4.470 -0.006 0.000 0.214 27 S C 0.300 174.736 174.600 -0.273 0.000 0.980 27 S CA -0.399 57.598 58.200 -0.338 0.000 0.907 27 S CB -0.179 62.702 63.200 -0.531 0.000 0.790 27 S HN 0.450 nan 8.310 nan 0.000 0.510 28 Q N 2.157 121.767 119.800 -0.317 0.000 2.571 28 Q HA 0.242 4.578 4.340 -0.006 0.000 0.222 28 Q C 0.651 176.536 176.000 -0.191 0.000 1.167 28 Q CA 0.052 55.656 55.803 -0.332 0.000 0.966 28 Q CB 0.507 28.899 28.738 -0.575 0.000 1.274 28 Q HN 0.545 nan 8.270 nan 0.000 0.552 29 T N -2.791 111.671 114.554 -0.155 0.000 3.003 29 T HA 0.118 4.465 4.350 -0.006 0.000 0.261 29 T C 0.522 175.141 174.700 -0.136 0.000 1.003 29 T CA -0.331 61.677 62.100 -0.153 0.000 0.917 29 T CB 0.524 69.302 68.868 -0.150 0.000 1.084 29 T HN 0.390 nan 8.240 nan 0.000 0.522 30 E N 1.470 121.604 120.200 -0.111 0.000 2.366 30 E HA 0.377 4.723 4.350 -0.006 0.000 0.266 30 E C 1.058 177.612 176.600 -0.075 0.000 1.015 30 E CA 0.631 56.980 56.400 -0.086 0.000 0.906 30 E CB -0.194 29.463 29.700 -0.071 0.000 0.979 30 E HN 0.568 nan 8.360 nan 0.000 0.443 31 G N 4.323 113.082 108.800 -0.069 0.000 2.249 31 G HA2 -0.314 3.642 3.960 -0.006 0.000 0.273 31 G HA3 -0.314 3.642 3.960 -0.006 0.000 0.273 31 G C -0.162 174.708 174.900 -0.050 0.000 1.036 31 G CA 0.692 45.760 45.100 -0.053 0.000 0.824 31 G HN 0.559 nan 8.290 nan 0.000 0.504 32 R N -1.177 119.278 120.500 -0.075 0.000 2.744 32 R HA 0.564 4.900 4.340 -0.006 0.000 0.279 32 R C 0.820 177.043 176.300 -0.128 0.000 0.977 32 R CA -0.439 55.623 56.100 -0.063 0.000 0.906 32 R CB 1.470 31.737 30.300 -0.055 0.000 1.197 32 R HN 0.201 nan 8.270 nan 0.000 0.463 33 E N 1.265 121.390 120.200 -0.125 0.000 2.170 33 E HA 0.062 4.408 4.350 -0.006 0.000 0.191 33 E C -0.540 175.711 176.600 -0.581 0.000 0.981 33 E CA 0.840 57.026 56.400 -0.357 0.000 0.830 33 E CB 0.364 29.842 29.700 -0.369 0.000 0.775 33 E HN 0.316 nan 8.360 nan 0.000 0.470 34 F N -0.465 119.432 119.950 -0.088 0.000 2.538 34 F HA 0.339 4.862 4.527 -0.006 0.000 0.325 34 F C -0.469 175.293 175.800 -0.064 0.000 1.066 34 F CA -1.186 56.779 58.000 -0.057 0.000 0.946 34 F CB 0.817 39.832 39.000 0.025 0.000 1.199 34 F HN -0.139 nan 8.300 nan 0.000 0.473 35 Y N 1.512 121.970 120.300 0.262 0.000 2.597 35 Y HA 0.046 4.592 4.550 -0.006 0.000 0.336 35 Y C 0.647 176.678 175.900 0.218 0.000 1.216 35 Y CA 0.077 58.309 58.100 0.221 0.000 1.463 35 Y CB 0.043 38.726 38.460 0.372 0.000 1.303 35 Y HN 0.424 nan 8.280 nan 0.000 0.576 36 D N 0.732 121.310 120.400 0.297 0.000 2.329 36 D HA 0.242 4.879 4.640 -0.006 0.000 0.246 36 D C 0.046 176.519 176.300 0.287 0.000 1.111 36 D CA 0.047 54.178 54.000 0.218 0.000 0.941 36 D CB 1.628 42.498 40.800 0.118 0.000 1.169 36 D HN 0.497 nan 8.370 nan 0.000 0.441 37 T N -0.712 113.987 114.554 0.241 0.000 2.838 37 T HA 0.422 4.769 4.350 -0.006 0.000 0.292 37 T C -1.039 173.743 174.700 0.136 0.000 1.113 37 T CA -0.629 61.644 62.100 0.288 0.000 1.008 37 T CB 1.180 70.252 68.868 0.340 0.000 1.259 37 T HN -0.010 nan 8.240 nan 0.000 0.520 38 V N 3.245 123.182 119.914 0.040 0.000 2.498 38 V HA 0.287 4.404 4.120 -0.006 0.000 0.279 38 V C 1.095 177.186 176.094 -0.005 0.000 1.048 38 V CA -0.127 62.115 62.300 -0.097 0.000 0.967 38 V CB 1.271 32.838 31.823 -0.427 0.000 0.988 38 V HN 0.823 nan 8.190 nan 0.000 0.473 39 V N 2.986 122.902 119.914 0.004 0.000 2.581 39 V HA 0.153 4.269 4.120 -0.006 0.000 0.240 39 V C 0.863 176.964 176.094 0.011 0.000 1.054 39 V CA 1.532 63.844 62.300 0.020 0.000 1.076 39 V CB 0.774 32.608 31.823 0.019 0.000 0.748 39 V HN 0.925 nan 8.190 nan 0.000 0.474 40 T N -0.736 113.815 114.554 -0.005 0.000 2.932 40 T HA 0.519 4.866 4.350 -0.006 0.000 0.318 40 T C -1.659 173.033 174.700 -0.013 0.000 1.265 40 T CA -0.377 61.722 62.100 -0.001 0.000 1.036 40 T CB 1.934 70.805 68.868 0.004 0.000 1.209 40 T HN -0.154 nan 8.240 nan 0.000 0.484 41 V N 5.803 125.718 119.914 0.002 0.000 2.318 41 V HA 0.403 4.519 4.120 -0.006 0.000 0.271 41 V C 0.992 177.084 176.094 -0.003 0.000 1.030 41 V CA -0.481 61.820 62.300 0.001 0.000 0.844 41 V CB 0.980 32.830 31.823 0.044 0.000 1.015 41 V HN 0.951 nan 8.190 nan 0.000 0.460 42 K N 2.663 123.047 120.400 -0.027 0.000 2.166 42 K HA 0.159 4.476 4.320 -0.006 0.000 0.201 42 K C 0.666 177.243 176.600 -0.039 0.000 1.052 42 K CA 0.701 56.971 56.287 -0.029 0.000 0.969 42 K CB 0.547 33.024 32.500 -0.039 0.000 0.761 42 K HN 0.759 nan 8.250 nan 0.000 0.459 43 E N 0.143 120.304 120.200 -0.065 0.000 2.352 43 E HA 0.307 4.654 4.350 -0.006 0.000 0.280 43 E C -1.837 174.680 176.600 -0.139 0.000 0.930 43 E CA -0.694 55.653 56.400 -0.089 0.000 0.765 43 E CB 2.070 31.716 29.700 -0.090 0.000 1.219 43 E HN -0.213 nan 8.360 nan 0.000 0.434 44 V N 2.930 122.736 119.914 -0.180 0.000 2.686 44 V HA 0.484 4.600 4.120 -0.006 0.000 0.306 44 V C -0.992 174.981 176.094 -0.203 0.000 1.065 44 V CA -0.711 61.413 62.300 -0.294 0.000 0.894 44 V CB 1.962 33.369 31.823 -0.693 0.000 1.004 44 V HN 0.728 nan 8.190 nan 0.000 0.424 45 E N 1.659 121.785 120.200 -0.124 0.000 2.292 45 E HA 0.667 5.013 4.350 -0.006 0.000 0.272 45 E C -0.903 175.842 176.600 0.242 0.000 0.881 45 E CA -0.692 55.740 56.400 0.054 0.000 0.754 45 E CB 2.664 32.382 29.700 0.031 0.000 1.201 45 E HN 0.837 nan 8.360 nan 0.000 0.425 46 T N -0.243 114.451 114.554 0.233 0.000 2.912 46 T HA 0.548 4.895 4.350 -0.006 0.000 0.288 46 T C -0.562 174.105 174.700 -0.054 0.000 1.030 46 T CA -0.918 61.223 62.100 0.069 0.000 1.020 46 T CB 1.893 70.702 68.868 -0.098 0.000 1.056 46 T HN 0.415 nan 8.240 nan 0.000 0.480 47 Q N 1.546 121.128 119.800 -0.363 0.000 2.285 47 Q HA 0.531 4.867 4.340 -0.006 0.000 0.269 47 Q C -1.753 174.024 176.000 -0.371 0.000 1.030 47 Q CA -0.846 54.583 55.803 -0.624 0.000 0.788 47 Q CB 2.287 30.129 28.738 -1.494 0.000 1.266 47 Q HN 0.692 nan 8.270 nan 0.000 0.438 48 V N 5.186 124.949 119.914 -0.253 0.000 2.389 48 V HA 0.267 4.384 4.120 -0.006 0.000 0.264 48 V C 0.608 176.639 176.094 -0.106 0.000 1.049 48 V CA -0.046 62.175 62.300 -0.132 0.000 0.932 48 V CB 0.281 32.056 31.823 -0.079 0.000 1.011 48 V HN 0.647 nan 8.190 nan 0.000 0.475 49 V N 2.725 122.622 119.914 -0.028 0.000 4.781 49 V HA 0.827 4.943 4.120 -0.006 0.000 0.288 49 V C 0.770 176.942 176.094 0.129 0.000 1.442 49 V CA -0.449 61.871 62.300 0.035 0.000 0.846 49 V CB 1.143 32.999 31.823 0.054 0.000 1.330 49 V HN 0.684 nan 8.190 nan 0.000 0.450 50 A N 0.306 123.249 122.820 0.205 0.000 3.063 50 A HA 0.737 5.053 4.320 -0.006 0.000 0.263 50 A C 0.819 178.595 177.584 0.319 0.000 1.736 50 A CA 0.721 52.934 52.037 0.293 0.000 1.408 50 A CB -1.667 17.500 19.000 0.279 0.000 1.108 50 A HN 2.496 nan 8.150 nan 0.000 0.621 51 G N 0.318 109.284 108.800 0.278 0.000 2.280 51 G HA2 0.195 4.151 3.960 -0.006 0.000 0.277 51 G HA3 0.195 4.151 3.960 -0.006 0.000 0.277 51 G C -0.944 173.959 174.900 0.004 0.000 1.288 51 G CA -0.647 44.415 45.100 -0.062 0.000 1.075 51 G HN 0.387 nan 8.290 nan 0.000 0.480 52 M N 1.086 120.651 119.600 -0.060 0.000 2.395 52 M HA 0.441 4.918 4.480 -0.006 0.000 0.307 52 M C -0.862 175.444 176.300 0.011 0.000 1.091 52 M CA -0.933 54.325 55.300 -0.069 0.000 0.919 52 M CB 1.752 34.279 32.600 -0.121 0.000 1.662 52 M HN 0.543 nan 8.290 nan 0.000 0.440 53 N N 2.279 120.941 118.700 -0.064 0.000 2.438 53 N HA 0.444 5.180 4.740 -0.006 0.000 0.282 53 N C -1.610 173.887 175.510 -0.021 0.000 1.037 53 N CA -0.069 53.046 53.050 0.109 0.000 0.942 53 N CB 1.072 39.633 38.487 0.122 0.000 1.136 53 N HN 0.429 nan 8.380 nan 0.000 0.481 54 Y N 0.445 120.937 120.300 0.320 0.000 2.328 54 Y HA 0.268 4.814 4.550 -0.006 0.000 0.336 54 Y C 0.487 176.504 175.900 0.195 0.000 0.960 54 Y CA -0.832 57.419 58.100 0.251 0.000 1.134 54 Y CB 1.604 40.179 38.460 0.192 0.000 1.166 54 Y HN 0.262 nan 8.280 nan 0.000 0.464 55 K N 5.163 125.693 120.400 0.216 0.000 2.334 55 K HA 0.574 4.890 4.320 -0.006 0.000 0.265 55 K C -1.765 174.774 176.600 -0.102 0.000 1.039 55 K CA -0.281 55.968 56.287 -0.063 0.000 0.920 55 K CB 0.251 32.462 32.500 -0.482 0.000 1.160 55 K HN 0.692 nan 8.250 nan 0.000 0.451 56 L N 3.867 125.040 121.223 -0.083 0.000 2.305 56 L HA 0.397 4.733 4.340 -0.006 0.000 0.284 56 L C -0.385 176.395 176.870 -0.149 0.000 1.013 56 L CA -0.952 53.825 54.840 -0.105 0.000 0.819 56 L CB 1.880 43.912 42.059 -0.045 0.000 1.227 56 L HN 0.530 nan 8.230 nan 0.000 0.417 57 T N 5.241 119.709 114.554 -0.144 0.000 2.733 57 T HA 0.599 4.945 4.350 -0.006 0.000 0.294 57 T C -0.021 174.615 174.700 -0.107 0.000 0.956 57 T CA -0.236 61.781 62.100 -0.139 0.000 0.987 57 T CB 0.535 69.328 68.868 -0.127 0.000 0.920 57 T HN 0.520 nan 8.240 nan 0.000 0.470 58 I N -0.310 120.192 120.570 -0.114 0.000 2.934 58 I HA 0.689 4.855 4.170 -0.006 0.000 0.306 58 I C -0.901 175.178 176.117 -0.063 0.000 1.110 58 I CA -1.253 59.999 61.300 -0.081 0.000 1.019 58 I CB 2.639 40.589 38.000 -0.084 0.000 1.227 58 I HN 0.344 nan 8.210 nan 0.000 0.434 59 E N 4.754 124.932 120.200 -0.037 0.000 2.175 59 E HA 0.578 4.925 4.350 -0.006 0.000 0.278 59 E C -0.715 175.886 176.600 0.001 0.000 0.969 59 E CA -0.696 55.694 56.400 -0.017 0.000 0.796 59 E CB 2.586 32.280 29.700 -0.011 0.000 1.104 59 E HN 0.609 nan 8.360 nan 0.000 0.395 60 I N -1.164 119.420 120.570 0.023 0.000 2.910 60 I HA 0.787 4.953 4.170 -0.006 0.000 0.310 60 I C -0.469 175.678 176.117 0.050 0.000 1.043 60 I CA -0.651 60.681 61.300 0.052 0.000 1.053 60 I CB 2.310 40.372 38.000 0.103 0.000 1.242 60 I HN 0.299 nan 8.210 nan 0.000 0.452 61 S N 2.772 118.510 115.700 0.063 0.000 2.535 61 S HA 0.557 5.023 4.470 -0.006 0.000 0.272 61 S C -2.900 171.739 174.600 0.065 0.000 1.149 61 S CA -0.894 57.335 58.200 0.048 0.000 0.888 61 S CB 1.971 65.191 63.200 0.033 0.000 1.110 61 S HN 0.541 nan 8.310 nan 0.000 0.463 62 P HA 0.146 nan 4.420 nan 0.000 0.265 62 P C -0.550 176.759 177.300 0.016 0.000 1.193 62 P CA 0.037 63.163 63.100 0.044 0.000 0.765 62 P CB 0.480 32.170 31.700 -0.015 0.000 0.823 63 S N 1.427 117.181 115.700 0.089 0.000 2.707 63 S HA 0.231 4.697 4.470 -0.006 0.000 0.276 63 S C 1.231 175.819 174.600 -0.019 0.000 1.179 63 S CA -0.301 57.945 58.200 0.076 0.000 0.992 63 S CB 0.515 63.829 63.200 0.189 0.000 1.030 63 S HN 0.293 nan 8.310 nan 0.000 0.554 64 V N -2.298 117.619 119.914 0.004 0.000 3.380 64 V HA 0.213 4.329 4.120 -0.006 0.000 0.268 64 V C 0.694 176.931 176.094 0.238 0.000 1.168 64 V CA -0.263 62.038 62.300 0.002 0.000 1.156 64 V CB -1.745 30.077 31.823 -0.001 0.000 0.785 64 V HN 0.778 nan 8.190 nan 0.000 0.487 65 c N 2.369 121.161 118.600 0.320 0.000 2.373 65 c HA 0.387 4.953 4.570 -0.006 0.000 0.354 65 c C 0.593 174.988 174.090 0.508 0.000 1.249 65 c CA -0.747 55.814 56.329 0.386 0.000 1.784 65 c CB -0.644 42.065 42.510 0.330 0.000 2.408 65 c HN 0.535 nan 8.230 nan 0.000 0.542 66 K N 3.776 124.338 120.400 0.270 0.000 2.297 66 K HA 0.378 4.694 4.320 -0.006 0.000 0.286 66 K C -0.140 176.387 176.600 -0.121 0.000 1.053 66 K CA -0.263 55.941 56.287 -0.139 0.000 0.940 66 K CB 0.440 32.771 32.500 -0.282 0.000 1.019 66 K HN 0.645 nan 8.250 nan 0.000 0.475 67 I N 3.227 123.576 120.570 -0.369 0.000 2.683 67 I HA -0.117 4.050 4.170 -0.006 0.000 0.286 67 I C 1.445 177.432 176.117 -0.216 0.000 1.175 67 I CA 1.243 62.246 61.300 -0.495 0.000 1.429 67 I CB 0.454 38.056 38.000 -0.664 0.000 1.371 67 I HN 1.082 nan 8.210 nan 0.000 0.569 68 G N 4.167 112.917 108.800 -0.082 0.000 2.205 68 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.261 68 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.261 68 G C 0.837 175.732 174.900 -0.009 0.000 0.980 68 G CA 0.226 45.304 45.100 -0.036 0.000 0.632 68 G HN 0.619 nan 8.290 nan 0.000 0.533 69 E N -0.640 119.560 120.200 0.001 0.000 2.290 69 E HA 0.327 4.673 4.350 -0.006 0.000 0.197 69 E C 1.366 177.999 176.600 0.055 0.000 0.948 69 E CA 1.295 57.704 56.400 0.014 0.000 0.895 69 E CB 0.452 30.146 29.700 -0.010 0.000 0.865 69 E HN 1.221 nan 8.360 nan 0.000 0.486 70 V N -1.060 118.922 119.914 0.113 0.000 3.130 70 V HA 0.560 4.676 4.120 -0.006 0.000 0.310 70 V C -0.533 175.663 176.094 0.170 0.000 1.158 70 V CA -1.339 61.030 62.300 0.115 0.000 1.029 70 V CB 2.116 33.995 31.823 0.093 0.000 1.057 70 V HN -0.202 nan 8.190 nan 0.000 0.436 71 Q N 0.962 120.815 119.800 0.088 0.000 2.293 71 Q HA 0.394 4.731 4.340 -0.006 0.000 0.251 71 Q C -0.952 175.020 176.000 -0.047 0.000 0.930 71 Q CA -0.171 55.670 55.803 0.063 0.000 0.893 71 Q CB 0.893 29.650 28.738 0.031 0.000 1.215 71 Q HN 0.840 nan 8.270 nan 0.000 0.425 72 Y N 2.155 122.254 120.300 -0.336 0.000 2.526 72 Y HA 0.271 4.817 4.550 -0.006 0.000 0.330 72 Y C -0.409 175.329 175.900 -0.271 0.000 1.156 72 Y CA 0.581 58.349 58.100 -0.552 0.000 1.419 72 Y CB 0.426 38.339 38.460 -0.911 0.000 1.250 72 Y HN 0.615 nan 8.280 nan 0.000 0.540 73 S N 3.711 118.937 115.700 -0.790 0.000 2.546 73 S HA 0.685 5.151 4.470 -0.006 0.000 0.274 73 S C 0.337 174.449 174.600 -0.813 0.000 1.121 73 S CA -0.515 57.353 58.200 -0.552 0.000 0.887 73 S CB 1.495 64.528 63.200 -0.278 0.000 1.094 73 S HN 0.974 nan 8.310 nan 0.000 0.474 74 A N 1.323 123.819 122.820 -0.541 0.000 1.940 74 A HA -0.122 4.195 4.320 -0.006 0.000 0.219 74 A C 1.960 179.333 177.584 -0.351 0.000 1.176 74 A CA 1.898 53.567 52.037 -0.614 0.000 0.631 74 A CB -0.928 17.533 19.000 -0.898 0.000 0.814 74 A HN 0.996 nan 8.150 nan 0.000 0.446 75 E N -1.393 118.644 120.200 -0.271 0.000 2.112 75 E HA -0.215 4.131 4.350 -0.006 0.000 0.190 75 E C 2.090 178.600 176.600 -0.150 0.000 0.979 75 E CA 1.260 57.562 56.400 -0.164 0.000 0.814 75 E CB -0.084 29.539 29.700 -0.128 0.000 0.762 75 E HN 0.530 nan 8.360 nan 0.000 0.460 76 Q N -0.061 119.619 119.800 -0.200 0.000 2.165 76 Q HA 0.076 4.412 4.340 -0.006 0.000 0.197 76 Q C 0.634 176.542 176.000 -0.155 0.000 0.952 76 Q CA 0.794 56.504 55.803 -0.155 0.000 0.848 76 Q CB 0.247 28.890 28.738 -0.158 0.000 0.931 76 Q HN 0.265 nan 8.270 nan 0.000 0.470 77 c N 2.573 121.014 118.600 -0.265 0.000 2.861 77 c HA 0.391 4.957 4.570 -0.006 0.000 0.542 77 c C 0.486 174.528 174.090 -0.080 0.000 1.074 77 c CA -1.518 54.692 56.329 -0.198 0.000 1.232 77 c CB -2.080 40.181 42.510 -0.416 0.000 1.433 77 c HN 0.242 nan 8.230 nan 0.000 0.606 78 V N -0.158 119.731 119.914 -0.041 0.000 3.051 78 V HA 0.356 4.472 4.120 -0.006 0.000 0.306 78 V C -2.390 173.715 176.094 0.019 0.000 1.083 78 V CA -1.958 60.343 62.300 0.002 0.000 1.104 78 V CB -0.220 31.598 31.823 -0.009 0.000 1.027 78 V HN 0.276 nan 8.190 nan 0.000 0.483 79 P HA 0.146 nan 4.420 nan 0.000 0.266 79 P C 0.293 177.579 177.300 -0.024 0.000 1.195 79 P CA 0.059 63.168 63.100 0.014 0.000 0.768 79 P CB 0.341 32.052 31.700 0.019 0.000 0.838 80 K N 1.192 121.554 120.400 -0.062 0.000 2.103 80 K HA -0.135 4.182 4.320 -0.006 0.000 0.207 80 K C 0.529 177.094 176.600 -0.058 0.000 1.048 80 K CA 1.499 57.730 56.287 -0.094 0.000 0.930 80 K CB -0.081 32.321 32.500 -0.164 0.000 0.716 80 K HN 0.518 nan 8.250 nan 0.000 0.444 81 D N -1.978 118.397 120.400 -0.041 0.000 2.333 81 D HA 0.188 4.824 4.640 -0.006 0.000 0.225 81 D C -0.426 175.866 176.300 -0.014 0.000 1.345 81 D CA -0.198 53.786 54.000 -0.027 0.000 0.971 81 D CB 1.108 41.889 40.800 -0.032 0.000 1.451 81 D HN 0.003 nan 8.370 nan 0.000 0.561 82 A N 3.142 125.959 122.820 -0.005 0.000 2.119 82 A HA -0.074 4.242 4.320 -0.006 0.000 0.216 82 A C 1.740 179.326 177.584 0.003 0.000 1.152 82 A CA 0.944 52.983 52.037 0.004 0.000 0.708 82 A CB -0.116 18.890 19.000 0.009 0.000 0.805 82 A HN 0.611 nan 8.150 nan 0.000 0.460 83 Q N -0.156 119.643 119.800 -0.002 0.000 2.226 83 Q HA -0.090 4.247 4.340 -0.006 0.000 0.204 83 Q C 0.139 176.138 176.000 -0.002 0.000 0.975 83 Q CA 0.643 56.445 55.803 -0.002 0.000 0.866 83 Q CB 0.013 28.749 28.738 -0.004 0.000 0.915 83 Q HN 0.574 nan 8.270 nan 0.000 0.440 84 Q N 1.846 121.644 119.800 -0.003 0.000 2.452 84 Q HA 0.177 4.513 4.340 -0.006 0.000 0.230 84 Q C -0.811 175.191 176.000 0.005 0.000 1.180 84 Q CA 0.403 56.205 55.803 -0.002 0.000 0.914 84 Q CB 0.304 29.038 28.738 -0.006 0.000 1.408 84 Q HN 0.152 nan 8.270 nan 0.000 0.520 85 K N 0.832 121.235 120.400 0.005 0.000 2.156 85 K HA 0.617 4.933 4.320 -0.006 0.000 0.254 85 K C -0.373 176.233 176.600 0.009 0.000 0.950 85 K CA -0.554 55.737 56.287 0.008 0.000 0.849 85 K CB 1.639 34.141 32.500 0.003 0.000 1.100 85 K HN 0.217 nan 8.250 nan 0.000 0.434 86 S N 0.719 116.428 115.700 0.014 0.000 2.538 86 S HA 0.333 4.799 4.470 -0.006 0.000 0.288 86 S C -0.795 173.808 174.600 0.004 0.000 1.108 86 S CA -0.763 57.445 58.200 0.014 0.000 0.971 86 S CB 1.934 65.153 63.200 0.030 0.000 1.041 86 S HN 0.445 nan 8.310 nan 0.000 0.483 87 T N 2.417 116.964 114.554 -0.012 0.000 2.767 87 T HA 0.518 4.864 4.350 -0.006 0.000 0.288 87 T C -0.360 174.306 174.700 -0.057 0.000 0.963 87 T CA -0.277 61.800 62.100 -0.037 0.000 1.019 87 T CB -0.108 68.736 68.868 -0.040 0.000 0.923 87 T HN 0.676 nan 8.240 nan 0.000 0.468 88 c N 2.615 121.152 118.600 -0.105 0.000 2.779 88 c HA 0.772 5.338 4.570 -0.006 0.000 0.314 88 c C -0.160 173.770 174.090 -0.267 0.000 1.231 88 c CA -0.845 55.367 56.329 -0.195 0.000 1.652 88 c CB 1.672 44.004 42.510 -0.296 0.000 2.198 88 c HN 0.629 nan 8.230 nan 0.000 0.483 89 V N 2.032 121.761 119.914 -0.308 0.000 2.378 89 V HA 0.711 4.827 4.120 -0.006 0.000 0.288 89 V C 0.205 176.073 176.094 -0.376 0.000 1.016 89 V CA -0.099 62.029 62.300 -0.287 0.000 0.840 89 V CB 1.227 32.926 31.823 -0.206 0.000 0.994 89 V HN 1.074 nan 8.190 nan 0.000 0.431 90 A N 4.999 127.605 122.820 -0.357 0.000 2.318 90 A HA 0.852 5.168 4.320 -0.006 0.000 0.324 90 A C -0.727 176.828 177.584 -0.049 0.000 1.170 90 A CA -0.530 51.350 52.037 -0.261 0.000 0.810 90 A CB 1.450 20.289 19.000 -0.267 0.000 1.198 90 A HN 0.652 nan 8.150 nan 0.000 0.484 91 V N 3.875 123.815 119.914 0.044 0.000 2.384 91 V HA 0.385 4.501 4.120 -0.006 0.000 0.287 91 V C -0.621 175.616 176.094 0.239 0.000 1.020 91 V CA -0.144 62.243 62.300 0.145 0.000 0.850 91 V CB 0.961 32.864 31.823 0.135 0.000 0.987 91 V HN 0.717 nan 8.190 nan 0.000 0.436 92 I N 5.329 126.093 120.570 0.323 0.000 2.378 92 I HA 0.364 4.530 4.170 -0.006 0.000 0.291 92 I C -0.730 175.664 176.117 0.461 0.000 0.992 92 I CA -0.539 60.989 61.300 0.380 0.000 1.154 92 I CB 1.349 39.557 38.000 0.347 0.000 1.315 92 I HN 0.549 nan 8.210 nan 0.000 0.448 93 Y N 6.545 126.992 120.300 0.244 0.000 2.341 93 Y HA 0.352 4.898 4.550 -0.007 0.000 0.340 93 Y C -0.566 175.455 175.900 0.202 0.000 0.997 93 Y CA -0.609 57.608 58.100 0.196 0.000 1.149 93 Y CB 0.415 38.952 38.460 0.129 0.000 1.171 93 Y HN 0.558 nan 8.280 nan 0.000 0.494 94 H N 5.441 124.363 119.070 -0.246 0.000 2.539 94 H HA 0.562 5.115 4.556 -0.005 0.000 0.332 94 H C -1.531 173.421 175.328 -0.627 0.000 1.031 94 H CA -0.875 54.984 56.048 -0.314 0.000 1.206 94 H CB 1.305 31.062 29.762 -0.008 0.000 1.446 94 H HN 0.507 nan 8.280 nan 0.000 0.496 95 V N 8.571 128.020 119.914 -0.775 0.000 2.257 95 V HA 0.138 4.254 4.120 -0.006 0.000 0.269 95 V C -1.834 173.525 176.094 -1.224 0.000 1.040 95 V CA -1.336 60.261 62.300 -1.172 0.000 0.813 95 V CB 0.852 32.103 31.823 -0.952 0.000 1.065 95 V HN 0.790 nan 8.190 nan 0.000 0.457 96 P HA -0.125 nan 4.420 nan 0.000 0.216 96 P C 1.358 178.450 177.300 -0.347 0.000 1.150 96 P CA 1.355 63.977 63.100 -0.796 0.000 0.837 96 P CB 0.056 31.474 31.700 -0.470 0.000 0.786 97 W N -0.504 120.699 121.300 -0.161 0.000 2.825 97 W HA 0.111 4.770 4.660 -0.002 0.000 0.243 97 W C 1.317 177.798 176.519 -0.064 0.000 1.293 97 W CA 0.288 57.580 57.345 -0.089 0.000 1.403 97 W CB -1.405 28.011 29.460 -0.073 0.000 1.134 97 W HN 0.016 nan 8.180 nan 0.000 0.666 98 Q N 0.462 120.074 119.800 -0.313 0.000 2.217 98 Q HA 0.070 4.407 4.340 -0.006 0.000 0.217 98 Q C -0.221 175.700 176.000 -0.131 0.000 0.844 98 Q CA 0.020 55.729 55.803 -0.156 0.000 0.957 98 Q CB -0.029 28.608 28.738 -0.169 0.000 1.127 98 Q HN 0.327 nan 8.270 nan 0.000 0.503 99 N N 1.499 120.106 118.700 -0.155 0.000 2.758 99 N HA -0.187 4.549 4.740 -0.006 0.000 0.248 99 N C -1.109 174.359 175.510 -0.069 0.000 1.076 99 N CA 0.578 53.587 53.050 -0.069 0.000 0.696 99 N CB -0.637 37.831 38.487 -0.032 0.000 0.979 99 N HN 0.280 nan 8.380 nan 0.000 0.550 100 Q N 0.162 119.896 119.800 -0.110 0.000 2.340 100 Q HA 0.445 4.782 4.340 -0.006 0.000 0.268 100 Q C -0.735 175.237 176.000 -0.047 0.000 1.031 100 Q CA -0.605 55.149 55.803 -0.083 0.000 0.804 100 Q CB 1.626 30.304 28.738 -0.101 0.000 1.286 100 Q HN 0.107 nan 8.270 nan 0.000 0.448 101 K N 1.459 121.817 120.400 -0.070 0.000 2.397 101 K HA 0.556 4.872 4.320 -0.006 0.000 0.253 101 K C -1.170 175.517 176.600 0.146 0.000 0.932 101 K CA -0.507 55.723 56.287 -0.094 0.000 0.795 101 K CB 2.011 34.158 32.500 -0.587 0.000 1.159 101 K HN 0.652 nan 8.250 nan 0.000 0.424 102 S N -0.053 115.800 115.700 0.254 0.000 2.570 102 S HA 0.434 4.900 4.470 -0.006 0.000 0.286 102 S C -0.407 174.404 174.600 0.352 0.000 1.099 102 S CA -0.959 57.434 58.200 0.321 0.000 0.913 102 S CB 1.698 65.047 63.200 0.248 0.000 1.085 102 S HN 0.199 nan 8.310 nan 0.000 0.480 103 V N 2.935 123.011 119.914 0.270 0.000 2.353 103 V HA 0.192 4.309 4.120 -0.006 0.000 0.264 103 V C 1.175 177.378 176.094 0.181 0.000 1.049 103 V CA -0.202 62.233 62.300 0.225 0.000 0.896 103 V CB -0.031 31.868 31.823 0.126 0.000 1.025 103 V HN 1.122 nan 8.190 nan 0.000 0.475 104 T N 2.829 117.499 114.554 0.195 0.000 2.746 104 T HA -0.045 4.301 4.350 -0.006 0.000 0.267 104 T C 0.764 175.527 174.700 0.106 0.000 1.039 104 T CA 1.557 63.738 62.100 0.135 0.000 1.142 104 T CB 0.018 68.963 68.868 0.128 0.000 0.866 104 T HN 0.808 nan 8.240 nan 0.000 0.444 105 S N -0.817 114.955 115.700 0.120 0.000 2.547 105 S HA 0.596 5.063 4.470 -0.006 0.000 0.270 105 S C -1.828 172.860 174.600 0.148 0.000 1.150 105 S CA -1.094 57.169 58.200 0.105 0.000 0.850 105 S CB 1.730 64.964 63.200 0.057 0.000 1.118 105 S HN 0.315 nan 8.310 nan 0.000 0.461 106 Y N 0.851 121.150 120.300 -0.002 0.000 2.307 106 Y HA 0.574 5.120 4.550 -0.006 0.000 0.323 106 Y C -0.977 174.912 175.900 -0.018 0.000 1.100 106 Y CA -0.511 57.581 58.100 -0.013 0.000 1.140 106 Y CB 1.270 39.716 38.460 -0.023 0.000 1.159 106 Y HN 0.850 nan 8.280 nan 0.000 0.436 107 R N 5.287 125.770 120.500 -0.027 0.000 2.483 107 R HA 0.532 4.868 4.340 -0.006 0.000 0.303 107 R C -1.631 174.644 176.300 -0.041 0.000 0.987 107 R CA -0.721 55.381 56.100 0.003 0.000 0.881 107 R CB 1.313 31.596 30.300 -0.028 0.000 1.177 107 R HN 0.551 nan 8.270 nan 0.000 0.451 108 c N 2.459 121.078 118.600 0.031 0.000 2.255 108 c HA 0.154 4.720 4.570 -0.006 0.000 0.326 108 c C 1.956 176.046 174.090 0.001 0.000 1.258 108 c CA -0.644 55.694 56.329 0.015 0.000 1.676 108 c CB 0.616 43.172 42.510 0.077 0.000 2.314 108 c HN 0.936 nan 8.230 nan 0.000 0.509 109 E N 2.180 122.367 120.200 -0.022 0.000 2.058 109 E HA -0.136 4.211 4.350 -0.006 0.000 0.194 109 E C 0.951 177.546 176.600 -0.007 0.000 0.997 109 E CA 2.260 58.648 56.400 -0.020 0.000 0.801 109 E CB -0.080 29.601 29.700 -0.032 0.000 0.746 109 E HN 1.091 nan 8.360 nan 0.000 0.450 110 H N 0.000 119.068 119.070 -0.003 0.000 2.539 110 H HA 0.000 4.552 4.556 -0.006 0.000 0.296 110 H CA 0.000 56.051 56.048 0.005 0.000 1.023 110 H CB 0.000 nan 29.762 nan 0.000 1.292 110 H HN 0.000 nan 8.280 nan 0.000 0.496