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 2qjz_1_A DATA FIRST_RESID 13 DATA SEQUENCE DNLSRHDXLA WINESLQLNL TKIEQLCSGA AYCQFXDXLF PGSIALKKVK DATA SEQUENCE FQAKLEHEYI QNFKILQAGF KRXGVDKIIP VDKLVKGKFQ DNFEFVQWFK DATA SEQUENCE KFFDANYDGK DYDPVAARQG Q 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 13 D HA 0.000 nan 4.640 nan 0.000 0.175 13 D C 0.000 176.267 176.300 -0.055 0.000 2.045 13 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 13 D CB 0.000 40.770 40.800 -0.049 0.000 0.688 14 N N 0.958 119.632 118.700 -0.043 0.000 2.492 14 N HA 0.211 5.003 4.740 0.087 0.000 0.262 14 N C 0.215 175.712 175.510 -0.021 0.000 1.202 14 N CA -0.237 52.768 53.050 -0.075 0.000 0.926 14 N CB 1.410 39.849 38.487 -0.080 0.000 1.078 14 N HN 0.131 nan 8.380 nan 0.000 0.454 15 L N 1.568 122.762 121.223 -0.047 0.000 2.452 15 L HA 0.057 4.449 4.340 0.087 0.000 0.267 15 L C 1.105 178.092 176.870 0.195 0.000 1.188 15 L CA -0.291 54.573 54.840 0.040 0.000 0.821 15 L CB 0.617 42.680 42.059 0.006 0.000 1.102 15 L HN 0.652 nan 8.230 nan 0.000 0.470 16 S N 2.212 118.046 115.700 0.222 0.000 2.584 16 S HA 0.072 4.594 4.470 0.087 0.000 0.270 16 S C 1.198 175.987 174.600 0.314 0.000 1.346 16 S CA -0.501 57.875 58.200 0.293 0.000 1.018 16 S CB 0.841 64.200 63.200 0.264 0.000 0.899 16 S HN 0.756 nan 8.310 nan 0.000 0.542 17 R N 0.930 121.521 120.500 0.152 0.000 2.105 17 R HA -0.164 4.228 4.340 0.087 0.000 0.239 17 R C 1.569 177.832 176.300 -0.063 0.000 1.135 17 R CA 1.804 57.916 56.100 0.020 0.000 0.967 17 R CB -1.135 28.974 30.300 -0.318 0.000 0.861 17 R HN 0.838 nan 8.270 nan 0.000 0.442 18 H N 0.860 120.021 119.070 0.152 0.000 2.357 18 H HA 0.064 4.674 4.556 0.089 0.000 0.301 18 H C 0.347 175.756 175.328 0.134 0.000 1.082 18 H CA 0.744 56.861 56.048 0.116 0.000 1.342 18 H CB -0.331 29.476 29.762 0.074 0.000 1.389 18 H HN 0.258 nan 8.280 nan 0.000 0.511 22 A N 0.069 122.988 122.820 0.165 0.000 1.902 22 A HA -0.244 4.129 4.320 0.087 0.000 0.217 22 A C 1.727 179.401 177.584 0.150 0.000 1.181 22 A CA 2.123 54.240 52.037 0.134 0.000 0.623 22 A CB -0.822 18.260 19.000 0.137 0.000 0.818 22 A HN 0.639 nan 8.150 nan 0.000 0.443 23 W N 0.713 122.035 121.300 0.037 0.000 2.355 23 W HA -0.161 4.551 4.660 0.088 0.000 0.309 23 W C 1.721 178.270 176.519 0.050 0.000 1.206 23 W CA 1.890 59.247 57.345 0.019 0.000 1.284 23 W CB -0.389 29.068 29.460 -0.004 0.000 1.145 23 W HN 0.294 nan 8.180 nan 0.000 0.502 24 I N 1.141 121.652 120.570 -0.099 0.000 2.142 24 I HA -0.384 3.838 4.170 0.087 0.000 0.240 24 I C 2.264 178.206 176.117 -0.292 0.000 1.078 24 I CA 1.728 62.857 61.300 -0.286 0.000 1.343 24 I CB -0.848 37.129 38.000 -0.039 0.000 1.046 24 I HN 0.032 nan 8.210 nan 0.000 0.405 25 N N 0.376 118.989 118.700 -0.146 0.000 2.142 25 N HA -0.208 4.585 4.740 0.087 0.000 0.186 25 N C 1.845 177.268 175.510 -0.145 0.000 1.023 25 N CA 1.219 54.190 53.050 -0.132 0.000 0.852 25 N CB -0.280 38.172 38.487 -0.059 0.000 0.998 25 N HN 0.324 nan 8.380 nan 0.000 0.424 26 E N 0.773 120.898 120.200 -0.124 0.000 2.072 26 E HA 0.048 4.451 4.350 0.087 0.000 0.190 26 E C 1.767 178.273 176.600 -0.156 0.000 0.982 26 E CA 1.053 57.391 56.400 -0.104 0.000 0.803 26 E CB -0.237 29.438 29.700 -0.042 0.000 0.755 26 E HN 0.110 nan 8.360 nan 0.000 0.453 27 S N -0.268 115.266 115.700 -0.278 0.000 2.382 27 S HA -0.034 4.489 4.470 0.087 0.000 0.228 27 S C 1.563 176.016 174.600 -0.245 0.000 1.027 27 S CA 1.088 59.112 58.200 -0.293 0.000 0.991 27 S CB -0.062 62.811 63.200 -0.545 0.000 0.823 27 S HN 0.282 nan 8.310 nan 0.000 0.469 28 L N 0.798 121.814 121.223 -0.344 0.000 2.766 28 L HA 0.240 4.633 4.340 0.087 0.000 0.242 28 L C -0.244 176.486 176.870 -0.233 0.000 1.136 28 L CA -0.076 54.568 54.840 -0.327 0.000 0.933 28 L CB 0.077 41.795 42.059 -0.569 0.000 1.241 28 L HN 0.090 nan 8.230 nan 0.000 0.522 29 Q N 1.123 120.810 119.800 -0.188 0.000 2.452 29 Q HA -0.165 4.227 4.340 0.087 0.000 0.318 29 Q C -0.563 175.343 176.000 -0.158 0.000 1.386 29 Q CA 0.981 56.695 55.803 -0.148 0.000 0.872 29 Q CB -1.826 26.833 28.738 -0.132 0.000 1.151 29 Q HN 0.482 nan 8.270 nan 0.000 0.417 30 L N -0.194 120.930 121.223 -0.166 0.000 2.347 30 L HA 0.468 4.860 4.340 0.087 0.000 0.268 30 L C 1.171 177.979 176.870 -0.103 0.000 1.019 30 L CA -0.784 53.966 54.840 -0.151 0.000 0.806 30 L CB 0.817 42.762 42.059 -0.189 0.000 1.339 30 L HN 0.047 nan 8.230 nan 0.000 0.463 31 N N 1.125 119.775 118.700 -0.083 0.000 2.571 31 N HA 0.254 5.046 4.740 0.087 0.000 0.298 31 N C -0.933 174.555 175.510 -0.038 0.000 1.671 31 N CA -0.237 52.782 53.050 -0.052 0.000 0.900 31 N CB 0.897 39.358 38.487 -0.044 0.000 1.365 31 N HN 0.263 nan 8.380 nan 0.000 0.493 32 L N 0.994 122.190 121.223 -0.044 0.000 2.456 32 L HA 0.092 4.484 4.340 0.087 0.000 0.272 32 L C 1.940 178.811 176.870 0.002 0.000 1.189 32 L CA 0.787 55.612 54.840 -0.026 0.000 0.846 32 L CB 0.723 42.763 42.059 -0.032 0.000 1.111 32 L HN 0.232 nan 8.230 nan 0.000 0.475 33 T N -2.081 112.481 114.554 0.013 0.000 2.985 33 T HA 0.305 4.707 4.350 0.087 0.000 0.254 33 T C 0.463 175.188 174.700 0.041 0.000 1.021 33 T CA -0.190 61.927 62.100 0.028 0.000 0.957 33 T CB 0.162 69.044 68.868 0.023 0.000 1.047 33 T HN 0.402 nan 8.240 nan 0.000 0.511 34 K N 0.499 120.926 120.400 0.044 0.000 2.468 34 K HA 0.504 4.877 4.320 0.087 0.000 0.252 34 K C 0.203 176.859 176.600 0.092 0.000 0.932 34 K CA -0.949 55.379 56.287 0.068 0.000 0.794 34 K CB 2.123 34.661 32.500 0.063 0.000 1.241 34 K HN -0.229 nan 8.250 nan 0.000 0.428 35 I N 1.989 122.652 120.570 0.155 0.000 2.264 35 I HA -0.244 3.979 4.170 0.087 0.000 0.248 35 I C 1.432 177.626 176.117 0.128 0.000 1.111 35 I CA 1.747 63.151 61.300 0.173 0.000 1.382 35 I CB -0.570 37.568 38.000 0.230 0.000 1.060 35 I HN 0.735 nan 8.210 nan 0.000 0.418 36 E N 0.582 120.869 120.200 0.145 0.000 2.219 36 E HA -0.243 4.160 4.350 0.087 0.000 0.198 36 E C 2.087 178.705 176.600 0.030 0.000 0.998 36 E CA 0.922 57.382 56.400 0.101 0.000 0.818 36 E CB -0.288 29.483 29.700 0.118 0.000 0.741 36 E HN 0.550 nan 8.360 nan 0.000 0.477 37 Q N -0.184 119.622 119.800 0.009 0.000 2.364 37 Q HA -0.050 4.342 4.340 0.087 0.000 0.207 37 Q C 1.676 177.606 176.000 -0.117 0.000 0.970 37 Q CA 0.495 56.263 55.803 -0.059 0.000 0.888 37 Q CB -0.033 28.680 28.738 -0.041 0.000 0.951 37 Q HN 0.346 nan 8.270 nan 0.000 0.469 38 L N 0.343 121.528 121.223 -0.063 0.000 2.456 38 L HA -0.153 4.239 4.340 0.087 0.000 0.224 38 L C 2.494 179.363 176.870 -0.000 0.000 1.148 38 L CA 0.326 55.107 54.840 -0.098 0.000 0.825 38 L CB -0.690 41.369 42.059 0.000 0.000 0.937 38 L HN 0.513 nan 8.230 nan 0.000 0.450 39 C N -1.804 117.475 119.300 -0.035 0.000 2.409 39 C HA -0.109 4.404 4.460 0.087 0.000 0.288 39 C C 3.001 177.831 174.990 -0.267 0.000 1.395 39 C CA 0.433 59.425 59.018 -0.043 0.000 1.792 39 C CB -1.510 26.140 27.740 -0.151 0.000 1.847 39 C HN 0.646 nan 8.230 nan 0.000 0.534 40 S N 0.294 115.683 115.700 -0.518 0.000 2.489 40 S HA 0.310 4.832 4.470 0.087 0.000 0.228 40 S C 1.891 176.273 174.600 -0.365 0.000 0.995 40 S CA 1.443 59.297 58.200 -0.577 0.000 0.934 40 S CB -0.909 62.060 63.200 -0.385 0.000 0.771 40 S HN 1.832 nan 8.310 nan 0.000 0.522 41 G N 0.871 109.346 108.800 -0.543 0.000 2.212 41 G HA2 -0.323 3.689 3.960 0.087 0.000 0.266 41 G HA3 -0.323 3.689 3.960 0.087 0.000 0.266 41 G C 1.110 175.728 174.900 -0.470 0.000 0.978 41 G CA 0.473 44.997 45.100 -0.961 0.000 0.632 41 G HN 1.252 nan 8.290 nan 0.000 0.537 42 A N 0.446 123.080 122.820 -0.310 0.000 1.898 42 A HA 0.427 4.799 4.320 0.087 0.000 0.216 42 A C 2.867 180.371 177.584 -0.134 0.000 1.181 42 A CA 2.748 54.695 52.037 -0.151 0.000 0.620 42 A CB -0.932 18.046 19.000 -0.037 0.000 0.819 42 A HN 1.778 nan 8.150 nan 0.000 0.442 43 A N -1.060 121.585 122.820 -0.292 0.000 1.908 43 A HA -0.129 4.244 4.320 0.087 0.000 0.218 43 A C 2.101 179.498 177.584 -0.310 0.000 1.181 43 A CA 1.561 53.349 52.037 -0.416 0.000 0.627 43 A CB -0.952 17.729 19.000 -0.531 0.000 0.818 43 A HN 0.655 nan 8.150 nan 0.000 0.445 44 Y N -0.668 119.564 120.300 -0.113 0.000 2.181 44 Y HA -0.315 4.286 4.550 0.085 0.000 0.288 44 Y C 2.924 178.919 175.900 0.158 0.000 1.146 44 Y CA 0.877 58.937 58.100 -0.067 0.000 1.164 44 Y CB -0.738 37.608 38.460 -0.189 0.000 0.982 44 Y HN 0.381 nan 8.280 nan 0.000 0.515 45 C N -0.072 119.336 119.300 0.179 0.000 2.413 45 C HA -0.229 4.283 4.460 0.087 0.000 0.276 45 C C 2.685 177.823 174.990 0.247 0.000 1.248 45 C CA 1.169 60.303 59.018 0.193 0.000 1.742 45 C CB -0.995 26.785 27.740 0.067 0.000 2.017 45 C HN 0.572 nan 8.230 nan 0.000 0.481 46 Q N -0.905 118.991 119.800 0.160 0.000 2.119 46 Q HA -0.039 4.353 4.340 0.087 0.000 0.201 46 Q C 0.843 176.904 176.000 0.101 0.000 0.972 46 Q CA 0.895 56.773 55.803 0.125 0.000 0.847 46 Q CB -0.174 28.555 28.738 -0.016 0.000 0.903 46 Q HN 0.671 nan 8.270 nan 0.000 0.433 52 F N 1.628 121.603 119.950 0.043 0.000 2.769 52 F HA 0.396 4.975 4.527 0.086 0.000 0.358 52 F C -2.467 173.387 175.800 0.089 0.000 1.285 52 F CA -1.722 56.313 58.000 0.059 0.000 1.199 52 F CB 0.785 39.840 39.000 0.091 0.000 1.558 52 F HN -0.276 nan 8.300 nan 0.000 0.583 53 P HA 0.126 nan 4.420 nan 0.000 0.262 53 P C 0.944 178.354 177.300 0.184 0.000 1.182 53 P CA 1.274 64.486 63.100 0.187 0.000 0.761 53 P CB 0.771 32.566 31.700 0.157 0.000 0.795 54 G N 2.571 111.478 108.800 0.178 0.000 2.195 54 G HA2 -0.305 3.707 3.960 0.087 0.000 0.246 54 G HA3 -0.305 3.707 3.960 0.087 0.000 0.246 54 G C 1.223 176.215 174.900 0.153 0.000 0.984 54 G CA 0.474 45.663 45.100 0.148 0.000 0.633 54 G HN 0.590 nan 8.290 nan 0.000 0.525 55 S N -0.690 115.130 115.700 0.200 0.000 2.489 55 S HA 0.408 4.931 4.470 0.087 0.000 0.228 55 S C 0.935 175.653 174.600 0.196 0.000 0.995 55 S CA 0.706 59.026 58.200 0.200 0.000 0.934 55 S CB 0.322 63.689 63.200 0.278 0.000 0.771 55 S HN 0.433 nan 8.310 nan 0.000 0.522 56 I N 1.640 122.330 120.570 0.199 0.000 2.474 56 I HA 0.473 4.696 4.170 0.087 0.000 0.294 56 I C 0.149 176.346 176.117 0.134 0.000 1.005 56 I CA -0.946 60.461 61.300 0.179 0.000 1.113 56 I CB 1.408 39.538 38.000 0.216 0.000 1.289 56 I HN 0.198 nan 8.210 nan 0.000 0.436 57 A N 7.028 129.906 122.820 0.097 0.000 3.026 57 A HA 0.225 4.597 4.320 0.087 0.000 0.272 57 A C 1.381 178.995 177.584 0.051 0.000 1.782 57 A CA -0.096 51.982 52.037 0.068 0.000 1.451 57 A CB -0.604 18.423 19.000 0.044 0.000 1.081 57 A HN 0.820 nan 8.150 nan 0.000 0.611 58 L N 0.731 122.007 121.223 0.089 0.000 2.127 58 L HA -0.240 4.152 4.340 0.087 0.000 0.211 58 L C 2.760 179.647 176.870 0.029 0.000 1.089 58 L CA 2.004 56.903 54.840 0.098 0.000 0.757 58 L CB -0.214 41.972 42.059 0.211 0.000 0.899 58 L HN 0.869 nan 8.230 nan 0.000 0.434 59 K N 0.077 120.501 120.400 0.040 0.000 2.280 59 K HA -0.186 4.186 4.320 0.087 0.000 0.202 59 K C 1.561 178.135 176.600 -0.043 0.000 1.047 59 K CA 1.257 57.555 56.287 0.018 0.000 0.942 59 K CB -0.129 32.390 32.500 0.032 0.000 0.739 59 K HN 0.292 nan 8.250 nan 0.000 0.457 60 K N 1.061 121.424 120.400 -0.062 0.000 2.367 60 K HA 0.135 4.508 4.320 0.087 0.000 0.194 60 K C -0.065 176.436 176.600 -0.165 0.000 1.027 60 K CA -0.105 56.133 56.287 -0.083 0.000 1.075 60 K CB 0.748 33.223 32.500 -0.041 0.000 0.845 60 K HN -0.059 nan 8.250 nan 0.000 0.529 61 V N 2.850 122.597 119.914 -0.279 0.000 2.637 61 V HA 0.014 4.186 4.120 0.087 0.000 0.296 61 V C 0.355 176.081 176.094 -0.613 0.000 1.046 61 V CA 0.005 62.033 62.300 -0.453 0.000 1.066 61 V CB 0.770 32.237 31.823 -0.593 0.000 0.968 61 V HN 0.106 nan 8.190 nan 0.000 0.483 62 K N 4.701 124.852 120.400 -0.415 0.000 2.266 62 K HA 0.328 4.700 4.320 0.087 0.000 0.274 62 K C 0.304 176.746 176.600 -0.263 0.000 1.090 62 K CA -0.068 56.036 56.287 -0.306 0.000 0.925 62 K CB 0.562 32.969 32.500 -0.156 0.000 1.225 62 K HN 0.550 nan 8.250 nan 0.000 0.458 63 F N 1.145 121.072 119.950 -0.038 0.000 2.234 63 F HA -0.128 4.451 4.527 0.086 0.000 0.299 63 F C 1.116 176.884 175.800 -0.053 0.000 1.087 63 F CA 0.660 58.626 58.000 -0.056 0.000 1.340 63 F CB 0.315 39.282 39.000 -0.056 0.000 1.031 63 F HN 0.392 nan 8.300 nan 0.000 0.500 64 Q N 0.434 120.309 119.800 0.125 0.000 2.490 64 Q HA 0.392 4.785 4.340 0.087 0.000 0.397 64 Q C -0.141 175.894 176.000 0.059 0.000 0.937 64 Q CA -0.273 55.575 55.803 0.075 0.000 1.108 64 Q CB 0.871 29.648 28.738 0.064 0.000 1.336 64 Q HN 0.180 nan 8.270 nan 0.000 0.410 65 A N 0.729 123.590 122.820 0.068 0.000 2.531 65 A HA 0.099 4.472 4.320 0.087 0.000 0.236 65 A C 0.626 178.325 177.584 0.192 0.000 1.062 65 A CA 0.390 52.486 52.037 0.099 0.000 0.760 65 A CB 0.454 19.569 19.000 0.191 0.000 0.995 65 A HN 0.489 nan 8.150 nan 0.000 0.501 66 K N 0.612 121.043 120.400 0.052 0.000 2.464 66 K HA 0.341 4.713 4.320 0.087 0.000 0.206 66 K C -0.520 175.997 176.600 -0.139 0.000 1.186 66 K CA 0.207 56.522 56.287 0.047 0.000 0.990 66 K CB 0.375 32.885 32.500 0.017 0.000 1.003 66 K HN 0.669 nan 8.250 nan 0.000 0.562 67 L N 0.435 121.390 121.223 -0.446 0.000 2.354 67 L HA 0.299 4.691 4.340 0.087 0.000 0.264 67 L C 1.252 177.520 176.870 -1.003 0.000 1.008 67 L CA -0.540 53.980 54.840 -0.532 0.000 0.819 67 L CB 2.098 44.041 42.059 -0.192 0.000 1.339 67 L HN -0.024 nan 8.230 nan 0.000 0.420 68 E N 0.966 120.760 120.200 -0.676 0.000 2.097 68 E HA -0.282 4.121 4.350 0.087 0.000 0.196 68 E C 1.734 178.177 176.600 -0.262 0.000 1.000 68 E CA 2.010 58.115 56.400 -0.492 0.000 0.804 68 E CB 0.055 29.692 29.700 -0.105 0.000 0.740 68 E HN 0.795 nan 8.360 nan 0.000 0.454 69 H N -0.186 118.766 119.070 -0.197 0.000 2.421 69 H HA -0.075 4.533 4.556 0.087 0.000 0.298 69 H C 1.467 176.752 175.328 -0.071 0.000 1.087 69 H CA 1.512 57.503 56.048 -0.095 0.000 1.330 69 H CB -0.249 29.467 29.762 -0.076 0.000 1.388 69 H HN 0.326 nan 8.280 nan 0.000 0.526 70 E N 0.482 120.262 120.200 -0.700 0.000 2.072 70 E HA -0.116 4.286 4.350 0.087 0.000 0.190 70 E C 2.013 178.575 176.600 -0.064 0.000 0.982 70 E CA 0.883 57.037 56.400 -0.410 0.000 0.803 70 E CB -0.147 29.279 29.700 -0.456 0.000 0.755 70 E HN 0.423 nan 8.360 nan 0.000 0.453 71 Y N 0.811 121.056 120.300 -0.091 0.000 2.128 71 Y HA -0.180 4.423 4.550 0.089 0.000 0.284 71 Y C 2.183 178.156 175.900 0.121 0.000 1.154 71 Y CA 0.469 58.581 58.100 0.019 0.000 1.149 71 Y CB -0.852 37.669 38.460 0.102 0.000 0.976 71 Y HN 0.050 nan 8.280 nan 0.000 0.505 72 I N -0.288 120.433 120.570 0.252 0.000 2.226 72 I HA -0.321 3.901 4.170 0.087 0.000 0.245 72 I C 2.547 178.752 176.117 0.147 0.000 1.100 72 I CA 1.718 63.140 61.300 0.203 0.000 1.374 72 I CB -0.350 37.719 38.000 0.115 0.000 1.057 72 I HN 0.160 nan 8.210 nan 0.000 0.413 73 Q N 1.309 121.155 119.800 0.076 0.000 2.084 73 Q HA -0.201 4.192 4.340 0.087 0.000 0.202 73 Q C 1.884 177.890 176.000 0.010 0.000 0.978 73 Q CA 1.789 57.614 55.803 0.035 0.000 0.844 73 Q CB -0.185 28.556 28.738 0.005 0.000 0.898 73 Q HN 0.383 nan 8.270 nan 0.000 0.426 74 N N -0.513 118.172 118.700 -0.024 0.000 2.104 74 N HA -0.141 4.651 4.740 0.087 0.000 0.190 74 N C 1.431 176.858 175.510 -0.139 0.000 1.024 74 N CA 1.328 54.306 53.050 -0.121 0.000 0.853 74 N CB -0.454 37.906 38.487 -0.212 0.000 1.008 74 N HN 0.311 nan 8.380 nan 0.000 0.424 75 F N 1.423 121.365 119.950 -0.013 0.000 2.234 75 F HA -0.037 4.543 4.527 0.089 0.000 0.299 75 F C 2.368 178.124 175.800 -0.073 0.000 1.087 75 F CA 0.765 58.730 58.000 -0.059 0.000 1.340 75 F CB 0.027 38.976 39.000 -0.085 0.000 1.031 75 F HN 0.006 nan 8.300 nan 0.000 0.500 76 K N 0.997 121.470 120.400 0.122 0.000 2.057 76 K HA -0.185 4.187 4.320 0.087 0.000 0.207 76 K C 1.992 178.614 176.600 0.037 0.000 1.049 76 K CA 1.527 57.850 56.287 0.060 0.000 0.931 76 K CB -0.303 32.225 32.500 0.047 0.000 0.714 76 K HN 0.245 nan 8.250 nan 0.000 0.440 77 I N 1.102 121.686 120.570 0.023 0.000 2.226 77 I HA -0.297 3.925 4.170 0.087 0.000 0.245 77 I C 2.362 178.502 176.117 0.038 0.000 1.100 77 I CA 0.674 61.989 61.300 0.024 0.000 1.374 77 I CB -0.225 37.774 38.000 -0.002 0.000 1.057 77 I HN 0.211 nan 8.210 nan 0.000 0.413 78 L N 0.550 121.776 121.223 0.005 0.000 2.017 78 L HA -0.262 4.131 4.340 0.087 0.000 0.208 78 L C 2.531 179.330 176.870 -0.119 0.000 1.073 78 L CA 1.894 56.717 54.840 -0.029 0.000 0.745 78 L CB -0.630 41.376 42.059 -0.088 0.000 0.894 78 L HN 0.228 nan 8.230 nan 0.000 0.432 79 Q N -0.769 118.974 119.800 -0.097 0.000 2.096 79 Q HA -0.223 4.169 4.340 0.087 0.000 0.204 79 Q C 2.254 178.295 176.000 0.068 0.000 0.982 79 Q CA 1.781 57.548 55.803 -0.059 0.000 0.850 79 Q CB -0.416 28.311 28.738 -0.019 0.000 0.901 79 Q HN 0.713 nan 8.270 nan 0.000 0.422 80 A N 0.714 123.576 122.820 0.070 0.000 1.933 80 A HA -0.122 4.251 4.320 0.087 0.000 0.218 80 A C 2.247 179.917 177.584 0.143 0.000 1.175 80 A CA 1.648 53.741 52.037 0.093 0.000 0.628 80 A CB -1.095 17.948 19.000 0.071 0.000 0.814 80 A HN 0.497 nan 8.150 nan 0.000 0.444 81 G N -1.376 107.535 108.800 0.185 0.000 2.402 81 G HA2 -0.165 3.847 3.960 0.087 0.000 0.216 81 G HA3 -0.165 3.847 3.960 0.087 0.000 0.216 81 G C 1.500 176.628 174.900 0.380 0.000 1.162 81 G CA 0.891 46.153 45.100 0.271 0.000 0.777 81 G HN 0.503 nan 8.290 nan 0.000 0.539 82 F N 0.904 120.945 119.950 0.152 0.000 2.095 82 F HA -0.095 4.483 4.527 0.084 0.000 0.298 82 F C 2.809 178.641 175.800 0.053 0.000 1.104 82 F CA 1.430 59.498 58.000 0.113 0.000 1.232 82 F CB 0.022 39.084 39.000 0.103 0.000 0.987 82 F HN 0.103 nan 8.300 nan 0.000 0.475 83 K N 0.830 121.381 120.400 0.251 0.000 2.026 83 K HA -0.186 4.186 4.320 0.087 0.000 0.208 83 K C 1.422 178.068 176.600 0.077 0.000 1.048 83 K CA 0.664 57.028 56.287 0.128 0.000 0.929 83 K CB -0.117 32.443 32.500 0.099 0.000 0.713 83 K HN 0.055 nan 8.250 nan 0.000 0.439 87 V N 1.403 121.268 119.914 -0.082 0.000 2.572 87 V HA 0.257 4.430 4.120 0.087 0.000 0.291 87 V C 0.190 176.215 176.094 -0.115 0.000 1.039 87 V CA 0.111 62.305 62.300 -0.177 0.000 1.055 87 V CB 1.525 32.990 31.823 -0.596 0.000 0.969 87 V HN 0.376 nan 8.190 nan 0.000 0.482 88 D N 4.493 124.845 120.400 -0.081 0.000 2.468 88 D HA 0.450 5.142 4.640 0.087 0.000 0.218 88 D C -0.344 175.902 176.300 -0.089 0.000 1.155 88 D CA -0.336 53.636 54.000 -0.047 0.000 0.924 88 D CB 0.151 40.940 40.800 -0.019 0.000 1.029 88 D HN 0.488 nan 8.370 nan 0.000 0.515 89 K N 3.649 124.007 120.400 -0.070 0.000 2.606 89 K HA 0.323 4.696 4.320 0.087 0.000 0.259 89 K C -1.595 175.006 176.600 0.002 0.000 1.001 89 K CA -0.392 55.805 56.287 -0.150 0.000 0.881 89 K CB 0.606 32.867 32.500 -0.397 0.000 1.288 89 K HN 0.298 nan 8.250 nan 0.000 0.452 90 I N 6.024 126.548 120.570 -0.076 0.000 2.379 90 I HA 0.257 4.480 4.170 0.087 0.000 0.290 90 I C 0.221 176.272 176.117 -0.109 0.000 1.063 90 I CA -0.385 60.876 61.300 -0.064 0.000 1.351 90 I CB 0.436 38.390 38.000 -0.076 0.000 1.410 90 I HN 0.488 nan 8.210 nan 0.000 0.505 91 I N 9.336 129.827 120.570 -0.131 0.000 2.416 91 I HA 0.150 4.373 4.170 0.087 0.000 0.288 91 I C -1.623 174.271 176.117 -0.372 0.000 1.051 91 I CA -1.526 59.587 61.300 -0.313 0.000 1.375 91 I CB 0.476 38.236 38.000 -0.401 0.000 1.407 91 I HN 0.406 nan 8.210 nan 0.000 0.516 92 P HA 0.078 nan 4.420 nan 0.000 0.230 92 P C 1.012 178.046 177.300 -0.443 0.000 1.791 92 P CA -0.058 62.843 63.100 -0.331 0.000 1.020 92 P CB 0.276 31.832 31.700 -0.240 0.000 1.977 93 V N 0.973 120.594 119.914 -0.487 0.000 2.287 93 V HA -0.257 3.915 4.120 0.087 0.000 0.248 93 V C 1.990 177.863 176.094 -0.368 0.000 1.053 93 V CA 2.139 64.077 62.300 -0.604 0.000 1.027 93 V CB -0.904 30.676 31.823 -0.405 0.000 0.646 93 V HN 0.266 nan 8.190 nan 0.000 0.447 94 D N -0.109 120.159 120.400 -0.220 0.000 2.149 94 D HA -0.156 4.537 4.640 0.087 0.000 0.198 94 D C 2.237 178.469 176.300 -0.113 0.000 0.990 94 D CA 1.282 55.206 54.000 -0.127 0.000 0.839 94 D CB -0.171 40.575 40.800 -0.089 0.000 0.948 94 D HN 0.487 nan 8.370 nan 0.000 0.460 95 K N -0.023 120.289 120.400 -0.148 0.000 2.021 95 K HA 0.065 4.437 4.320 0.087 0.000 0.205 95 K C 2.364 178.893 176.600 -0.118 0.000 1.047 95 K CA 0.339 56.561 56.287 -0.109 0.000 0.943 95 K CB -0.121 32.318 32.500 -0.102 0.000 0.725 95 K HN 0.098 nan 8.250 nan 0.000 0.439 96 L N 1.399 122.482 121.223 -0.233 0.000 2.042 96 L HA -0.180 4.212 4.340 0.087 0.000 0.210 96 L C 2.451 179.272 176.870 -0.081 0.000 1.076 96 L CA 1.102 55.812 54.840 -0.217 0.000 0.749 96 L CB -0.873 40.878 42.059 -0.513 0.000 0.893 96 L HN 0.113 nan 8.230 nan 0.000 0.432 97 V N -3.507 116.366 119.914 -0.068 0.000 3.078 97 V HA -0.119 4.053 4.120 0.087 0.000 0.265 97 V C 2.136 178.339 176.094 0.182 0.000 1.122 97 V CA 1.143 63.530 62.300 0.145 0.000 1.141 97 V CB -0.703 31.253 31.823 0.222 0.000 0.735 97 V HN 0.311 nan 8.190 nan 0.000 0.498 98 K N 1.452 121.902 120.400 0.084 0.000 2.504 98 K HA 0.187 4.560 4.320 0.087 0.000 0.195 98 K C 1.661 178.318 176.600 0.095 0.000 1.036 98 K CA 0.721 57.061 56.287 0.089 0.000 0.984 98 K CB -0.709 31.820 32.500 0.048 0.000 0.788 98 K HN 0.967 nan 8.250 nan 0.000 0.488 99 G N 2.362 111.209 108.800 0.080 0.000 2.221 99 G HA2 -0.244 3.768 3.960 0.087 0.000 0.265 99 G HA3 -0.244 3.768 3.960 0.087 0.000 0.265 99 G C -0.223 174.728 174.900 0.085 0.000 1.041 99 G CA 0.182 45.325 45.100 0.071 0.000 0.807 99 G HN 0.115 nan 8.290 nan 0.000 0.502 100 K N -0.885 119.565 120.400 0.083 0.000 2.098 100 K HA 0.548 4.921 4.320 0.087 0.000 0.258 100 K C 0.891 177.575 176.600 0.140 0.000 0.973 100 K CA -1.221 55.134 56.287 0.112 0.000 0.898 100 K CB 0.917 33.472 32.500 0.093 0.000 1.057 100 K HN 0.053 nan 8.250 nan 0.000 0.447 101 F N 2.052 122.030 119.950 0.046 0.000 2.075 101 F HA -0.274 4.288 4.527 0.058 0.000 0.297 101 F C 2.587 178.456 175.800 0.116 0.000 1.113 101 F CA 2.046 60.075 58.000 0.049 0.000 1.218 101 F CB -0.039 38.947 39.000 -0.023 0.000 0.984 101 F HN 0.672 nan 8.300 nan 0.000 0.472 102 Q N 0.657 120.545 119.800 0.146 0.000 2.030 102 Q HA -0.234 4.158 4.340 0.087 0.000 0.204 102 Q C 1.865 177.886 176.000 0.036 0.000 0.986 102 Q CA 2.493 58.358 55.803 0.105 0.000 0.843 102 Q CB -0.666 28.175 28.738 0.171 0.000 0.904 102 Q HN 0.433 nan 8.270 nan 0.000 0.420 103 D N -0.339 120.086 120.400 0.042 0.000 2.117 103 D HA -0.117 4.575 4.640 0.087 0.000 0.198 103 D C 1.582 177.922 176.300 0.068 0.000 0.982 103 D CA 0.949 54.973 54.000 0.041 0.000 0.828 103 D CB -0.295 40.511 40.800 0.010 0.000 0.967 103 D HN 0.386 nan 8.370 nan 0.000 0.464 104 N N 0.075 118.804 118.700 0.048 0.000 2.188 104 N HA -0.132 4.661 4.740 0.087 0.000 0.184 104 N C 1.728 177.331 175.510 0.154 0.000 1.018 104 N CA 0.394 53.520 53.050 0.126 0.000 0.858 104 N CB -0.245 38.302 38.487 0.100 0.000 0.989 104 N HN 0.124 nan 8.380 nan 0.000 0.426 105 F N 2.429 122.209 119.950 -0.284 0.000 2.163 105 F HA -0.058 4.500 4.527 0.052 0.000 0.297 105 F C 2.518 178.280 175.800 -0.064 0.000 1.094 105 F CA 1.079 58.883 58.000 -0.327 0.000 1.290 105 F CB -0.398 38.094 39.000 -0.846 0.000 1.017 105 F HN 0.052 nan 8.300 nan 0.000 0.483 106 E N -0.724 119.490 120.200 0.023 0.000 2.058 106 E HA -0.310 4.092 4.350 0.087 0.000 0.194 106 E C 2.330 178.991 176.600 0.102 0.000 0.997 106 E CA 1.687 58.098 56.400 0.018 0.000 0.801 106 E CB -0.578 29.166 29.700 0.074 0.000 0.746 106 E HN 0.398 nan 8.360 nan 0.000 0.450 107 F N 0.543 120.528 119.950 0.058 0.000 2.146 107 F HA -0.146 4.429 4.527 0.080 0.000 0.298 107 F C 2.179 178.146 175.800 0.278 0.000 1.096 107 F CA 1.194 59.282 58.000 0.146 0.000 1.275 107 F CB -0.374 38.672 39.000 0.076 0.000 1.008 107 F HN -0.056 nan 8.300 nan 0.000 0.480 108 V N 0.544 120.613 119.914 0.259 0.000 2.515 108 V HA -0.239 3.933 4.120 0.087 0.000 0.250 108 V C 2.265 178.394 176.094 0.057 0.000 1.058 108 V CA 1.854 64.316 62.300 0.270 0.000 1.064 108 V CB -0.352 31.697 31.823 0.377 0.000 0.675 108 V HN 0.384 nan 8.190 nan 0.000 0.461 109 Q N -1.231 118.501 119.800 -0.113 0.000 2.050 109 Q HA -0.270 4.123 4.340 0.087 0.000 0.202 109 Q C 1.879 177.803 176.000 -0.127 0.000 0.980 109 Q CA 2.417 58.100 55.803 -0.201 0.000 0.840 109 Q CB -0.567 27.994 28.738 -0.295 0.000 0.898 109 Q HN 0.897 nan 8.270 nan 0.000 0.424 110 W N 0.653 121.829 121.300 -0.206 0.000 2.355 110 W HA -0.223 4.485 4.660 0.080 0.000 0.309 110 W C 2.018 178.425 176.519 -0.186 0.000 1.206 110 W CA 1.380 58.601 57.345 -0.206 0.000 1.284 110 W CB -0.636 28.682 29.460 -0.236 0.000 1.145 110 W HN 0.107 nan 8.180 nan 0.000 0.502 111 F N 1.616 121.327 119.950 -0.398 0.000 2.134 111 F HA -0.153 4.424 4.527 0.083 0.000 0.299 111 F C 2.604 178.223 175.800 -0.301 0.000 1.097 111 F CA 2.512 60.248 58.000 -0.440 0.000 1.264 111 F CB -0.583 38.319 39.000 -0.164 0.000 1.001 111 F HN -0.179 nan 8.300 nan 0.000 0.479 112 K N 0.500 120.824 120.400 -0.127 0.000 2.057 112 K HA -0.215 4.158 4.320 0.087 0.000 0.207 112 K C 2.053 178.358 176.600 -0.491 0.000 1.049 112 K CA 1.631 57.640 56.287 -0.464 0.000 0.931 112 K CB -0.087 31.956 32.500 -0.761 0.000 0.714 112 K HN 0.225 nan 8.250 nan 0.000 0.440 113 K N -0.188 119.927 120.400 -0.476 0.000 2.057 113 K HA -0.172 4.200 4.320 0.087 0.000 0.207 113 K C 1.995 178.306 176.600 -0.481 0.000 1.049 113 K CA 1.631 57.655 56.287 -0.438 0.000 0.931 113 K CB -0.308 31.960 32.500 -0.387 0.000 0.714 113 K HN 0.159 nan 8.250 nan 0.000 0.440 114 F N 1.048 120.457 119.950 -0.903 0.000 2.102 114 F HA -0.223 4.356 4.527 0.086 0.000 0.298 114 F C 1.966 177.408 175.800 -0.596 0.000 1.105 114 F CA 1.280 58.739 58.000 -0.901 0.000 1.239 114 F CB -0.515 37.558 39.000 -1.545 0.000 0.991 114 F HN -0.040 nan 8.300 nan 0.000 0.474 115 F N 1.457 120.875 119.950 -0.887 0.000 2.102 115 F HA -0.203 4.376 4.527 0.087 0.000 0.298 115 F C 2.196 177.720 175.800 -0.461 0.000 1.105 115 F CA 2.129 59.709 58.000 -0.699 0.000 1.239 115 F CB -0.644 38.151 39.000 -0.341 0.000 0.991 115 F HN -0.057 nan 8.300 nan 0.000 0.474 116 D N 0.376 120.658 120.400 -0.197 0.000 2.149 116 D HA -0.163 4.530 4.640 0.087 0.000 0.198 116 D C 2.214 178.367 176.300 -0.246 0.000 0.990 116 D CA 1.429 55.323 54.000 -0.176 0.000 0.839 116 D CB -0.528 40.141 40.800 -0.219 0.000 0.948 116 D HN 0.393 nan 8.370 nan 0.000 0.460 117 A N 0.028 122.646 122.820 -0.337 0.000 2.119 117 A HA -0.029 4.344 4.320 0.087 0.000 0.216 117 A C 1.770 179.155 177.584 -0.332 0.000 1.152 117 A CA 0.711 52.575 52.037 -0.287 0.000 0.708 117 A CB 0.022 18.867 19.000 -0.258 0.000 0.805 117 A HN 0.128 nan 8.150 nan 0.000 0.460 118 N N -2.072 116.317 118.700 -0.518 0.000 2.227 118 N HA 0.062 4.855 4.740 0.087 0.000 0.196 118 N C -0.381 174.781 175.510 -0.579 0.000 1.142 118 N CA -0.170 52.555 53.050 -0.542 0.000 0.887 118 N CB 0.290 38.330 38.487 -0.744 0.000 1.022 118 N HN 0.505 nan 8.380 nan 0.000 0.500 119 Y N 2.313 122.168 120.300 -0.742 0.000 2.712 119 Y HA -0.046 4.557 4.550 0.088 0.000 0.333 119 Y C 0.443 176.131 175.900 -0.354 0.000 1.225 119 Y CA 0.596 58.314 58.100 -0.636 0.000 1.499 119 Y CB 0.548 38.691 38.460 -0.527 0.000 1.288 119 Y HN -0.106 nan 8.280 nan 0.000 0.575 120 D N 3.426 123.274 120.400 -0.921 0.000 2.692 120 D HA 0.193 4.885 4.640 0.087 0.000 0.290 120 D C 0.951 176.823 176.300 -0.714 0.000 1.455 120 D CA 0.660 54.281 54.000 -0.631 0.000 0.796 120 D CB -0.281 40.299 40.800 -0.366 0.000 1.131 120 D HN 0.904 nan 8.370 nan 0.000 0.467 121 G N 1.608 109.595 108.800 -1.354 0.000 2.179 121 G HA2 -0.319 3.694 3.960 0.087 0.000 0.260 121 G HA3 -0.319 3.694 3.960 0.087 0.000 0.260 121 G C 0.263 174.975 174.900 -0.314 0.000 0.977 121 G CA 0.519 45.208 45.100 -0.685 0.000 0.641 121 G HN 0.519 nan 8.290 nan 0.000 0.533 122 K N 0.943 121.143 120.400 -0.334 0.000 2.350 122 K HA 0.455 4.827 4.320 0.087 0.000 0.279 122 K C -0.575 176.058 176.600 0.055 0.000 1.027 122 K CA -0.614 55.614 56.287 -0.098 0.000 0.969 122 K CB 1.080 33.527 32.500 -0.089 0.000 0.954 122 K HN 0.023 nan 8.250 nan 0.000 0.474 123 D N 1.679 122.129 120.400 0.084 0.000 2.472 123 D HA -0.016 4.676 4.640 0.087 0.000 0.237 123 D C -0.984 175.451 176.300 0.224 0.000 1.141 123 D CA 0.695 54.778 54.000 0.138 0.000 0.875 123 D CB 0.203 41.052 40.800 0.082 0.000 1.192 123 D HN 0.525 nan 8.370 nan 0.000 0.450 124 Y N 0.979 121.323 120.300 0.073 0.000 2.442 124 Y HA 0.154 4.756 4.550 0.088 0.000 0.330 124 Y C -1.572 174.346 175.900 0.031 0.000 1.100 124 Y CA -1.007 57.130 58.100 0.062 0.000 1.034 124 Y CB 1.665 40.187 38.460 0.103 0.000 1.285 124 Y HN 0.135 nan 8.280 nan 0.000 0.440 125 D N 8.239 128.379 120.400 -0.434 0.000 2.443 125 D HA 0.330 5.022 4.640 0.087 0.000 0.221 125 D C -1.998 173.877 176.300 -0.708 0.000 1.097 125 D CA -2.383 51.377 54.000 -0.400 0.000 0.865 125 D CB 2.002 42.653 40.800 -0.249 0.000 1.034 125 D HN 0.364 nan 8.370 nan 0.000 0.511 126 P HA -0.084 nan 4.420 nan 0.000 0.225 126 P C 1.447 178.549 177.300 -0.330 0.000 1.156 126 P CA 0.245 63.111 63.100 -0.391 0.000 0.787 126 P CB 0.733 32.392 31.700 -0.068 0.000 0.802 127 V N 1.126 120.874 119.914 -0.276 0.000 2.283 127 V HA -0.143 4.030 4.120 0.087 0.000 0.243 127 V C 2.867 178.817 176.094 -0.240 0.000 1.039 127 V CA 2.045 64.202 62.300 -0.238 0.000 1.016 127 V CB -1.713 30.006 31.823 -0.172 0.000 0.650 127 V HN 0.075 nan 8.190 nan 0.000 0.449 128 A N 0.337 123.020 122.820 -0.228 0.000 1.948 128 A HA -0.190 4.182 4.320 0.087 0.000 0.220 128 A C 2.393 179.858 177.584 -0.199 0.000 1.177 128 A CA 2.207 54.130 52.037 -0.190 0.000 0.636 128 A CB -0.832 18.064 19.000 -0.173 0.000 0.815 128 A HN 0.605 nan 8.150 nan 0.000 0.449 129 A N -0.483 122.167 122.820 -0.283 0.000 2.024 129 A HA -0.158 4.215 4.320 0.087 0.000 0.220 129 A C 2.153 179.625 177.584 -0.188 0.000 1.164 129 A CA 1.472 53.391 52.037 -0.198 0.000 0.643 129 A CB -0.386 18.490 19.000 -0.207 0.000 0.806 129 A HN 0.571 nan 8.150 nan 0.000 0.451 130 R N -0.589 119.691 120.500 -0.366 0.000 2.300 130 R HA 0.103 4.496 4.340 0.087 0.000 0.199 130 R C 0.176 176.363 176.300 -0.188 0.000 0.920 130 R CA 0.011 55.781 56.100 -0.550 0.000 1.046 130 R CB 0.116 29.910 30.300 -0.842 0.000 0.984 130 R HN 0.657 nan 8.270 nan 0.000 0.493 131 Q N -0.453 119.275 119.800 -0.119 0.000 2.260 131 Q HA 0.288 4.681 4.340 0.087 0.000 0.238 131 Q C 0.684 176.685 176.000 0.002 0.000 0.948 131 Q CA 0.199 55.971 55.803 -0.051 0.000 0.895 131 Q CB 1.123 29.823 28.738 -0.064 0.000 1.218 131 Q HN 0.295 nan 8.270 nan 0.000 0.470 132 G N 0.915 109.724 108.800 0.015 0.000 2.179 132 G HA2 -0.287 3.725 3.960 0.087 0.000 0.257 132 G HA3 -0.287 3.725 3.960 0.087 0.000 0.257 132 G C 0.137 175.067 174.900 0.051 0.000 1.010 132 G CA 0.443 45.559 45.100 0.026 0.000 0.736 132 G HN 0.446 nan 8.290 nan 0.000 0.513 133 Q N 0.000 119.848 119.800 0.081 0.000 2.315 133 Q HA 0.000 4.392 4.340 0.087 0.000 0.214 133 Q CA 0.000 55.862 55.803 0.098 0.000 1.022 133 Q CB 0.000 28.843 28.738 0.176 0.000 1.108 133 Q HN 0.000 nan 8.270 nan 0.000 0.481