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 2q0o_1_C DATA FIRST_RESID 17 DATA SEQUENCE EARYSVMTKS ELEALAVSAI REHRRLLWAD QAVYEEWLRA SDDPSISGPV DATA SEQUENCE LQTLQDEYVA RQKRSEAQQE ELSDILDALG FVPDVP 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.606 176.600 0.010 0.000 1.382 17 E CA 0.000 56.409 56.400 0.015 0.000 0.976 17 E CB 0.000 29.702 29.700 0.003 0.000 0.812 18 A N 0.963 123.772 122.820 -0.020 0.000 2.390 18 A HA 0.273 4.593 4.320 -0.001 0.000 0.232 18 A C 1.624 179.165 177.584 -0.071 0.000 1.233 18 A CA 0.153 52.174 52.037 -0.028 0.000 0.907 18 A CB -0.196 18.786 19.000 -0.029 0.000 0.967 18 A HN 0.110 nan 8.150 nan 0.000 0.512 19 R N -1.088 119.333 120.500 -0.133 0.000 2.081 19 R HA -0.136 4.203 4.340 -0.001 0.000 0.235 19 R C 1.145 177.201 176.300 -0.406 0.000 1.131 19 R CA 1.882 57.798 56.100 -0.306 0.000 0.960 19 R CB -0.396 29.632 30.300 -0.453 0.000 0.856 19 R HN 0.675 nan 8.270 nan 0.000 0.436 20 Y N 0.042 120.325 120.300 -0.028 0.000 2.524 20 Y HA 0.131 4.681 4.550 -0.000 0.000 0.270 20 Y C 2.504 178.388 175.900 -0.028 0.000 1.094 20 Y CA 0.047 58.128 58.100 -0.032 0.000 1.276 20 Y CB 0.384 38.818 38.460 -0.044 0.000 1.130 20 Y HN -0.056 nan 8.280 nan 0.000 0.536 21 S N 0.062 115.823 115.700 0.103 0.000 2.420 21 S HA -0.177 4.293 4.470 -0.001 0.000 0.237 21 S C 1.910 176.532 174.600 0.037 0.000 1.023 21 S CA 1.488 59.723 58.200 0.058 0.000 0.991 21 S CB -0.553 62.666 63.200 0.033 0.000 0.792 21 S HN 0.233 nan 8.310 nan 0.000 0.488 22 V N 1.427 121.353 119.914 0.020 0.000 3.305 22 V HA 0.019 4.138 4.120 -0.001 0.000 0.269 22 V C 0.826 176.932 176.094 0.020 0.000 1.157 22 V CA 0.877 63.182 62.300 0.008 0.000 1.157 22 V CB -0.985 30.829 31.823 -0.015 0.000 0.772 22 V HN 0.476 nan 8.190 nan 0.000 0.498 23 M N 0.272 119.898 119.600 0.043 0.000 2.444 23 M HA 0.355 4.835 4.480 -0.001 0.000 0.319 23 M C 0.730 177.054 176.300 0.039 0.000 1.183 23 M CA -0.216 55.112 55.300 0.047 0.000 1.032 23 M CB 1.481 34.129 32.600 0.080 0.000 1.569 23 M HN 0.218 nan 8.290 nan 0.000 0.468 24 T N -2.126 112.448 114.554 0.033 0.000 2.816 24 T HA 0.215 4.564 4.350 -0.001 0.000 0.282 24 T C 0.905 175.625 174.700 0.033 0.000 0.993 24 T CA -0.710 61.409 62.100 0.031 0.000 0.994 24 T CB 1.169 70.054 68.868 0.028 0.000 1.025 24 T HN 0.809 nan 8.240 nan 0.000 0.529 25 K N 0.338 120.764 120.400 0.044 0.000 2.032 25 K HA -0.170 4.150 4.320 -0.001 0.000 0.209 25 K C 2.418 179.048 176.600 0.050 0.000 1.048 25 K CA 1.884 58.207 56.287 0.060 0.000 0.927 25 K CB -0.621 31.942 32.500 0.106 0.000 0.712 25 K HN 0.753 nan 8.250 nan 0.000 0.441 26 S N 0.224 115.952 115.700 0.047 0.000 2.423 26 S HA -0.124 4.346 4.470 -0.001 0.000 0.231 26 S C 1.554 176.166 174.600 0.021 0.000 1.014 26 S CA 1.109 59.333 58.200 0.039 0.000 0.965 26 S CB -0.171 63.050 63.200 0.035 0.000 0.785 26 S HN 0.430 nan 8.310 nan 0.000 0.495 27 E N 1.268 121.479 120.200 0.018 0.000 2.076 27 E HA 0.107 4.456 4.350 -0.001 0.000 0.190 27 E C 2.039 178.638 176.600 -0.003 0.000 0.979 27 E CA 0.831 57.240 56.400 0.015 0.000 0.807 27 E CB -0.314 29.403 29.700 0.028 0.000 0.761 27 E HN 0.449 nan 8.360 nan 0.000 0.454 28 L N 1.202 122.415 121.223 -0.018 0.000 2.027 28 L HA -0.175 4.164 4.340 -0.001 0.000 0.206 28 L C 2.399 179.194 176.870 -0.125 0.000 1.074 28 L CA 1.234 56.027 54.840 -0.078 0.000 0.745 28 L CB -0.317 41.685 42.059 -0.095 0.000 0.898 28 L HN 0.110 nan 8.230 nan 0.000 0.433 29 E N 0.116 120.257 120.200 -0.097 0.000 2.070 29 E HA -0.288 4.062 4.350 -0.001 0.000 0.197 29 E C 2.275 178.833 176.600 -0.071 0.000 1.004 29 E CA 1.352 57.692 56.400 -0.100 0.000 0.805 29 E CB -0.204 29.502 29.700 0.010 0.000 0.744 29 E HN 0.520 nan 8.360 nan 0.000 0.451 30 A N 1.065 123.862 122.820 -0.038 0.000 1.883 30 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 30 A C 2.199 179.754 177.584 -0.048 0.000 1.186 30 A CA 1.167 53.188 52.037 -0.028 0.000 0.624 30 A CB -0.663 18.332 19.000 -0.009 0.000 0.822 30 A HN 0.145 nan 8.150 nan 0.000 0.444 31 L N -0.919 120.266 121.223 -0.065 0.000 2.046 31 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 31 L C 3.126 179.916 176.870 -0.134 0.000 1.077 31 L CA 1.028 55.816 54.840 -0.086 0.000 0.747 31 L CB -0.606 41.395 42.059 -0.096 0.000 0.896 31 L HN 0.456 nan 8.230 nan 0.000 0.432 32 A N -0.179 122.539 122.820 -0.172 0.000 1.877 32 A HA -0.160 4.160 4.320 -0.001 0.000 0.216 32 A C 2.339 179.842 177.584 -0.135 0.000 1.186 32 A CA 1.850 53.769 52.037 -0.196 0.000 0.620 32 A CB -0.882 17.968 19.000 -0.250 0.000 0.822 32 A HN 0.178 nan 8.150 nan 0.000 0.443 33 V N -0.170 119.686 119.914 -0.097 0.000 2.287 33 V HA -0.250 3.870 4.120 -0.001 0.000 0.248 33 V C 2.871 178.934 176.094 -0.051 0.000 1.053 33 V CA 2.461 64.727 62.300 -0.056 0.000 1.027 33 V CB -0.914 30.893 31.823 -0.028 0.000 0.646 33 V HN 0.705 nan 8.190 nan 0.000 0.447 34 S N -0.068 115.600 115.700 -0.052 0.000 2.368 34 S HA -0.188 4.281 4.470 -0.001 0.000 0.225 34 S C 2.091 176.657 174.600 -0.056 0.000 1.030 34 S CA 1.710 59.884 58.200 -0.044 0.000 0.999 34 S CB -0.352 62.826 63.200 -0.036 0.000 0.844 34 S HN 0.614 nan 8.310 nan 0.000 0.459 35 A N 1.114 123.886 122.820 -0.080 0.000 1.969 35 A HA 0.107 4.426 4.320 -0.001 0.000 0.218 35 A C 2.131 179.666 177.584 -0.081 0.000 1.169 35 A CA 1.270 53.252 52.037 -0.092 0.000 0.635 35 A CB -0.657 18.259 19.000 -0.141 0.000 0.810 35 A HN 0.642 nan 8.150 nan 0.000 0.445 36 I N -1.108 119.413 120.570 -0.081 0.000 2.315 36 I HA -0.210 3.960 4.170 -0.001 0.000 0.248 36 I C 2.720 178.816 176.117 -0.034 0.000 1.117 36 I CA 0.919 62.192 61.300 -0.045 0.000 1.404 36 I CB -0.308 37.664 38.000 -0.048 0.000 1.071 36 I HN 0.294 nan 8.210 nan 0.000 0.419 37 R N 0.415 120.881 120.500 -0.056 0.000 2.096 37 R HA -0.207 4.132 4.340 -0.001 0.000 0.235 37 R C 2.212 178.430 176.300 -0.137 0.000 1.127 37 R CA 1.427 57.475 56.100 -0.086 0.000 0.968 37 R CB -0.213 30.059 30.300 -0.047 0.000 0.861 37 R HN 0.236 nan 8.270 nan 0.000 0.440 38 E N 0.065 120.212 120.200 -0.089 0.000 2.072 38 E HA -0.199 4.151 4.350 -0.001 0.000 0.191 38 E C 1.755 178.292 176.600 -0.104 0.000 0.985 38 E CA 1.433 57.779 56.400 -0.091 0.000 0.801 38 E CB -0.227 29.442 29.700 -0.051 0.000 0.750 38 E HN 0.304 nan 8.360 nan 0.000 0.452 39 H N 0.400 119.360 119.070 -0.184 0.000 2.319 39 H HA -0.061 4.494 4.556 -0.001 0.000 0.297 39 H C 1.923 177.075 175.328 -0.293 0.000 1.097 39 H CA 2.450 58.384 56.048 -0.190 0.000 1.285 39 H CB 0.051 29.721 29.762 -0.154 0.000 1.368 39 H HN 0.069 nan 8.280 nan 0.000 0.495 40 R N -0.369 119.882 120.500 -0.415 0.000 2.090 40 R HA -0.025 4.314 4.340 -0.001 0.000 0.228 40 R C 2.631 178.175 176.300 -1.261 0.000 1.110 40 R CA 1.082 56.672 56.100 -0.850 0.000 0.973 40 R CB -0.142 29.686 30.300 -0.787 0.000 0.869 40 R HN 0.290 nan 8.270 nan 0.000 0.440 41 R N 1.132 121.152 120.500 -0.799 0.000 2.081 41 R HA -0.085 4.254 4.340 -0.001 0.000 0.235 41 R C 2.085 178.210 176.300 -0.291 0.000 1.131 41 R CA 1.237 57.025 56.100 -0.519 0.000 0.960 41 R CB -0.167 30.003 30.300 -0.216 0.000 0.856 41 R HN 0.192 nan 8.270 nan 0.000 0.436 42 L N 0.682 121.752 121.223 -0.255 0.000 2.056 42 L HA -0.182 4.158 4.340 -0.001 0.000 0.207 42 L C 2.503 179.281 176.870 -0.154 0.000 1.078 42 L CA 0.557 55.309 54.840 -0.147 0.000 0.749 42 L CB -0.513 41.477 42.059 -0.115 0.000 0.901 42 L HN 0.262 nan 8.230 nan 0.000 0.433 43 L N -0.502 120.544 121.223 -0.295 0.000 2.012 43 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 43 L C 2.333 179.207 176.870 0.006 0.000 1.073 43 L CA 1.907 56.619 54.840 -0.214 0.000 0.748 43 L CB -0.715 41.134 42.059 -0.350 0.000 0.891 43 L HN 0.213 nan 8.230 nan 0.000 0.431 44 W N -0.036 121.245 121.300 -0.032 0.000 2.363 44 W HA -0.043 4.617 4.660 -0.001 0.000 0.296 44 W C 2.674 179.202 176.519 0.016 0.000 1.212 44 W CA 1.235 58.578 57.345 -0.003 0.000 1.260 44 W CB -1.642 27.816 29.460 -0.003 0.000 1.131 44 W HN 0.403 nan 8.180 nan 0.000 0.530 45 A N 0.760 123.707 122.820 0.211 0.000 1.873 45 A HA -0.185 4.134 4.320 -0.001 0.000 0.215 45 A C 1.817 179.474 177.584 0.123 0.000 1.186 45 A CA 2.088 54.210 52.037 0.140 0.000 0.616 45 A CB -0.852 18.198 19.000 0.083 0.000 0.823 45 A HN 0.106 nan 8.150 nan 0.000 0.442 46 D N -0.887 119.569 120.400 0.094 0.000 2.117 46 D HA -0.146 4.494 4.640 -0.001 0.000 0.198 46 D C 2.043 178.458 176.300 0.192 0.000 0.982 46 D CA 1.689 55.755 54.000 0.110 0.000 0.828 46 D CB -0.506 40.321 40.800 0.045 0.000 0.967 46 D HN 0.501 nan 8.370 nan 0.000 0.464 47 Q N 0.920 120.829 119.800 0.182 0.000 2.181 47 Q HA -0.096 4.244 4.340 -0.001 0.000 0.205 47 Q C 1.837 177.993 176.000 0.260 0.000 0.980 47 Q CA 1.885 57.827 55.803 0.232 0.000 0.862 47 Q CB -0.421 28.433 28.738 0.193 0.000 0.905 47 Q HN 0.222 nan 8.270 nan 0.000 0.429 48 A N -0.902 122.038 122.820 0.200 0.000 1.897 48 A HA -0.073 4.247 4.320 -0.001 0.000 0.215 48 A C 2.252 179.935 177.584 0.166 0.000 1.181 48 A CA 1.400 53.532 52.037 0.159 0.000 0.620 48 A CB -0.652 18.422 19.000 0.124 0.000 0.821 48 A HN 0.261 nan 8.150 nan 0.000 0.443 49 V N -1.301 118.726 119.914 0.188 0.000 2.427 49 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 49 V C 2.350 178.607 176.094 0.272 0.000 1.051 49 V CA 2.030 64.443 62.300 0.187 0.000 1.048 49 V CB -0.957 30.966 31.823 0.166 0.000 0.666 49 V HN 0.733 nan 8.190 nan 0.000 0.456 50 Y N 1.450 121.898 120.300 0.246 0.000 2.181 50 Y HA -0.223 4.327 4.550 -0.001 0.000 0.288 50 Y C 2.434 178.457 175.900 0.205 0.000 1.146 50 Y CA 2.039 60.327 58.100 0.314 0.000 1.164 50 Y CB -0.158 38.489 38.460 0.311 0.000 0.982 50 Y HN 0.380 nan 8.280 nan 0.000 0.515 51 E N -0.179 120.064 120.200 0.071 0.000 2.150 51 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 51 E C 2.041 178.600 176.600 -0.068 0.000 0.985 51 E CA 1.121 57.484 56.400 -0.062 0.000 0.814 51 E CB -0.110 29.626 29.700 0.060 0.000 0.752 51 E HN 0.651 nan 8.360 nan 0.000 0.466 52 E N 0.098 120.312 120.200 0.025 0.000 2.107 52 E HA -0.185 4.165 4.350 -0.001 0.000 0.191 52 E C 1.703 178.346 176.600 0.072 0.000 0.982 52 E CA 0.717 57.142 56.400 0.042 0.000 0.809 52 E CB -0.057 29.687 29.700 0.073 0.000 0.756 52 E HN 0.287 nan 8.360 nan 0.000 0.459 53 W N 1.067 122.276 121.300 -0.152 0.000 2.381 53 W HA -0.126 4.534 4.660 -0.000 0.000 0.301 53 W C 1.867 178.237 176.519 -0.249 0.000 1.205 53 W CA 1.011 58.251 57.345 -0.175 0.000 1.285 53 W CB -0.704 28.651 29.460 -0.175 0.000 1.133 53 W HN 0.239 nan 8.180 nan 0.000 0.521 54 L N 1.582 122.528 121.223 -0.462 0.000 2.083 54 L HA -0.082 4.258 4.340 -0.001 0.000 0.209 54 L C 2.665 179.343 176.870 -0.319 0.000 1.083 54 L CA 2.170 56.658 54.840 -0.586 0.000 0.752 54 L CB -1.058 40.591 42.059 -0.684 0.000 0.899 54 L HN 0.027 nan 8.230 nan 0.000 0.433 55 R N -0.665 119.717 120.500 -0.196 0.000 2.066 55 R HA -0.090 4.250 4.340 -0.001 0.000 0.232 55 R C 2.136 178.384 176.300 -0.086 0.000 1.131 55 R CA 1.253 57.284 56.100 -0.114 0.000 0.955 55 R CB -0.345 29.916 30.300 -0.065 0.000 0.851 55 R HN 0.473 nan 8.270 nan 0.000 0.432 56 A N 0.689 123.477 122.820 -0.053 0.000 1.933 56 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 56 A C 2.068 179.631 177.584 -0.035 0.000 1.175 56 A CA 1.866 53.897 52.037 -0.010 0.000 0.628 56 A CB -0.583 18.456 19.000 0.065 0.000 0.814 56 A HN 0.592 nan 8.150 nan 0.000 0.444 57 S N -0.840 114.795 115.700 -0.109 0.000 2.547 57 S HA -0.085 4.384 4.470 -0.001 0.000 0.235 57 S C 0.612 175.146 174.600 -0.109 0.000 0.980 57 S CA 1.427 59.548 58.200 -0.132 0.000 0.941 57 S CB -0.304 62.721 63.200 -0.292 0.000 0.763 57 S HN 0.475 nan 8.310 nan 0.000 0.532 58 D N 0.644 120.984 120.400 -0.100 0.000 2.431 58 D HA 0.243 4.883 4.640 -0.001 0.000 0.213 58 D C -0.710 175.560 176.300 -0.050 0.000 1.130 58 D CA -0.046 53.908 54.000 -0.077 0.000 0.834 58 D CB 0.355 41.103 40.800 -0.088 0.000 0.985 58 D HN 0.293 nan 8.370 nan 0.000 0.504 59 D N 0.544 120.920 120.400 -0.039 0.000 2.454 59 D HA 0.126 4.766 4.640 -0.001 0.000 0.225 59 D C -1.559 174.732 176.300 -0.015 0.000 1.081 59 D CA -2.299 51.687 54.000 -0.024 0.000 0.864 59 D CB 1.681 42.471 40.800 -0.017 0.000 1.040 59 D HN -0.062 nan 8.370 nan 0.000 0.517 60 P HA -0.097 nan 4.420 nan 0.000 0.229 60 P C 0.644 177.941 177.300 -0.003 0.000 1.150 60 P CA 0.490 63.585 63.100 -0.009 0.000 0.765 60 P CB 0.394 32.088 31.700 -0.010 0.000 0.783 61 S N -0.749 114.949 115.700 -0.003 0.000 2.562 61 S HA 0.081 4.550 4.470 -0.001 0.000 0.221 61 S C 1.068 175.671 174.600 0.005 0.000 0.975 61 S CA 0.146 58.346 58.200 0.001 0.000 0.918 61 S CB -0.100 63.100 63.200 -0.000 0.000 0.772 61 S HN 0.066 nan 8.310 nan 0.000 0.531 62 I N 2.887 123.461 120.570 0.008 0.000 2.359 62 I HA 0.279 4.449 4.170 -0.001 0.000 0.294 62 I C 0.731 176.859 176.117 0.019 0.000 0.987 62 I CA -0.582 60.728 61.300 0.016 0.000 1.225 62 I CB 1.160 39.175 38.000 0.025 0.000 1.366 62 I HN 0.099 nan 8.210 nan 0.000 0.466 63 S N 3.667 119.379 115.700 0.020 0.000 2.617 63 S HA 0.376 4.846 4.470 -0.001 0.000 0.269 63 S C 1.321 175.938 174.600 0.029 0.000 1.292 63 S CA -0.141 58.071 58.200 0.020 0.000 1.010 63 S CB 1.448 64.658 63.200 0.016 0.000 0.944 63 S HN 0.829 nan 8.310 nan 0.000 0.536 64 G N 1.468 110.285 108.800 0.028 0.000 2.476 64 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.218 64 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.218 64 G C -1.038 173.884 174.900 0.036 0.000 1.164 64 G CA 0.811 45.933 45.100 0.037 0.000 0.768 64 G HN 0.659 nan 8.290 nan 0.000 0.560 65 P HA 0.014 nan 4.420 nan 0.000 0.215 65 P C 2.210 179.520 177.300 0.016 0.000 1.153 65 P CA 1.895 65.005 63.100 0.017 0.000 0.853 65 P CB -0.236 31.471 31.700 0.012 0.000 0.788 66 V N -0.015 119.912 119.914 0.021 0.000 2.427 66 V HA -0.180 3.939 4.120 -0.001 0.000 0.248 66 V C 2.281 178.394 176.094 0.031 0.000 1.051 66 V CA 1.803 64.115 62.300 0.021 0.000 1.048 66 V CB -1.437 30.401 31.823 0.024 0.000 0.666 66 V HN 0.006 nan 8.190 nan 0.000 0.456 67 L N -0.278 120.979 121.223 0.057 0.000 2.046 67 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 67 L C 2.591 179.500 176.870 0.065 0.000 1.077 67 L CA 2.785 57.693 54.840 0.113 0.000 0.747 67 L CB -0.735 41.409 42.059 0.141 0.000 0.896 67 L HN 0.707 nan 8.230 nan 0.000 0.432 68 Q N -0.721 119.098 119.800 0.033 0.000 2.170 68 Q HA -0.155 4.185 4.340 -0.001 0.000 0.203 68 Q C 1.955 177.907 176.000 -0.080 0.000 0.976 68 Q CA 2.206 58.002 55.803 -0.011 0.000 0.858 68 Q CB -0.208 28.534 28.738 0.005 0.000 0.907 68 Q HN 0.412 nan 8.270 nan 0.000 0.433 69 T N 0.293 114.809 114.554 -0.063 0.000 2.777 69 T HA -0.059 4.291 4.350 -0.001 0.000 0.266 69 T C 1.616 176.230 174.700 -0.142 0.000 1.040 69 T CA 1.153 63.206 62.100 -0.077 0.000 1.141 69 T CB -0.174 68.671 68.868 -0.039 0.000 0.868 69 T HN 0.229 nan 8.240 nan 0.000 0.444 70 L N 0.796 121.913 121.223 -0.177 0.000 2.046 70 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 70 L C 2.899 179.347 176.870 -0.705 0.000 1.077 70 L CA 1.365 56.028 54.840 -0.294 0.000 0.747 70 L CB -0.488 41.480 42.059 -0.151 0.000 0.896 70 L HN 0.319 nan 8.230 nan 0.000 0.432 71 Q N 0.013 119.253 119.800 -0.933 0.000 2.084 71 Q HA -0.244 4.096 4.340 -0.001 0.000 0.202 71 Q C 1.590 177.289 176.000 -0.502 0.000 0.978 71 Q CA 1.903 57.010 55.803 -1.159 0.000 0.844 71 Q CB 0.087 28.509 28.738 -0.527 0.000 0.898 71 Q HN 0.457 nan 8.270 nan 0.000 0.426 72 D N 0.082 120.315 120.400 -0.278 0.000 2.219 72 D HA -0.129 4.511 4.640 -0.001 0.000 0.205 72 D C 1.686 177.913 176.300 -0.123 0.000 0.970 72 D CA 0.640 54.553 54.000 -0.146 0.000 0.851 72 D CB 0.003 40.745 40.800 -0.096 0.000 0.943 72 D HN 0.320 nan 8.370 nan 0.000 0.488 73 E N 0.112 120.228 120.200 -0.141 0.000 2.028 73 E HA -0.157 4.192 4.350 -0.001 0.000 0.191 73 E C 2.043 178.611 176.600 -0.054 0.000 0.988 73 E CA 0.438 56.790 56.400 -0.080 0.000 0.799 73 E CB -0.285 29.378 29.700 -0.061 0.000 0.755 73 E HN 0.369 nan 8.360 nan 0.000 0.447 74 Y N 1.455 121.626 120.300 -0.214 0.000 2.114 74 Y HA -0.267 4.282 4.550 -0.001 0.000 0.282 74 Y C 2.177 178.027 175.900 -0.083 0.000 1.165 74 Y CA 1.671 59.699 58.100 -0.121 0.000 1.148 74 Y CB -0.401 37.920 38.460 -0.231 0.000 0.972 74 Y HN -0.176 nan 8.280 nan 0.000 0.504 75 V N 0.519 120.350 119.914 -0.139 0.000 2.358 75 V HA -0.287 3.832 4.120 -0.001 0.000 0.246 75 V C 2.701 178.699 176.094 -0.161 0.000 1.047 75 V CA 1.754 63.951 62.300 -0.171 0.000 1.035 75 V CB -1.610 30.187 31.823 -0.044 0.000 0.658 75 V HN 0.585 nan 8.190 nan 0.000 0.452 76 A N 0.040 122.791 122.820 -0.115 0.000 1.898 76 A HA -0.193 4.127 4.320 -0.001 0.000 0.216 76 A C 2.381 179.906 177.584 -0.099 0.000 1.181 76 A CA 1.680 53.664 52.037 -0.087 0.000 0.620 76 A CB -0.459 18.503 19.000 -0.062 0.000 0.819 76 A HN 0.487 nan 8.150 nan 0.000 0.442 77 R N -0.838 119.594 120.500 -0.113 0.000 2.092 77 R HA -0.141 4.198 4.340 -0.001 0.000 0.231 77 R C 2.503 178.716 176.300 -0.144 0.000 1.119 77 R CA 1.484 57.522 56.100 -0.103 0.000 0.970 77 R CB -0.274 29.983 30.300 -0.071 0.000 0.864 77 R HN 0.780 nan 8.270 nan 0.000 0.440 78 Q N 1.148 120.801 119.800 -0.244 0.000 2.084 78 Q HA -0.209 4.131 4.340 -0.001 0.000 0.202 78 Q C 2.018 177.930 176.000 -0.146 0.000 0.978 78 Q CA 1.617 57.267 55.803 -0.254 0.000 0.844 78 Q CB 0.084 28.575 28.738 -0.413 0.000 0.898 78 Q HN 0.160 nan 8.270 nan 0.000 0.426 79 K N 0.254 120.580 120.400 -0.123 0.000 2.057 79 K HA -0.192 4.127 4.320 -0.001 0.000 0.206 79 K C 2.264 178.829 176.600 -0.058 0.000 1.050 79 K CA 1.253 57.494 56.287 -0.077 0.000 0.935 79 K CB -0.134 32.328 32.500 -0.063 0.000 0.715 79 K HN 0.096 nan 8.250 nan 0.000 0.439 80 R N 0.184 120.648 120.500 -0.060 0.000 2.092 80 R HA -0.095 4.245 4.340 -0.001 0.000 0.231 80 R C 2.352 178.630 176.300 -0.037 0.000 1.119 80 R CA 1.672 57.746 56.100 -0.043 0.000 0.970 80 R CB -0.312 29.963 30.300 -0.041 0.000 0.864 80 R HN 0.158 nan 8.270 nan 0.000 0.440 81 S N 0.335 116.007 115.700 -0.048 0.000 2.368 81 S HA -0.145 4.324 4.470 -0.001 0.000 0.225 81 S C 1.617 176.211 174.600 -0.009 0.000 1.030 81 S CA 1.425 59.606 58.200 -0.032 0.000 0.999 81 S CB -0.081 63.085 63.200 -0.057 0.000 0.844 81 S HN 0.465 nan 8.310 nan 0.000 0.459 82 E N 0.524 120.708 120.200 -0.028 0.000 2.106 82 E HA -0.041 4.309 4.350 -0.001 0.000 0.192 82 E C 2.379 178.968 176.600 -0.018 0.000 0.984 82 E CA 0.952 57.341 56.400 -0.019 0.000 0.806 82 E CB -0.305 29.377 29.700 -0.030 0.000 0.750 82 E HN 0.654 nan 8.360 nan 0.000 0.458 83 A N 1.139 123.946 122.820 -0.021 0.000 1.902 83 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 83 A C 2.157 179.730 177.584 -0.017 0.000 1.181 83 A CA 1.252 53.279 52.037 -0.018 0.000 0.623 83 A CB -0.390 18.599 19.000 -0.018 0.000 0.818 83 A HN 0.140 nan 8.150 nan 0.000 0.443 84 Q N -0.457 119.335 119.800 -0.014 0.000 2.167 84 Q HA -0.209 4.131 4.340 -0.001 0.000 0.202 84 Q C 2.147 178.119 176.000 -0.047 0.000 0.970 84 Q CA 1.941 57.733 55.803 -0.018 0.000 0.855 84 Q CB -0.194 28.544 28.738 -0.001 0.000 0.911 84 Q HN 0.852 nan 8.270 nan 0.000 0.438 85 Q N -0.306 119.473 119.800 -0.035 0.000 2.119 85 Q HA -0.136 4.204 4.340 -0.001 0.000 0.201 85 Q C 1.747 177.680 176.000 -0.112 0.000 0.972 85 Q CA 0.977 56.714 55.803 -0.110 0.000 0.847 85 Q CB 0.214 28.942 28.738 -0.017 0.000 0.903 85 Q HN 0.248 nan 8.270 nan 0.000 0.433 86 E N 0.392 120.556 120.200 -0.060 0.000 2.072 86 E HA -0.173 4.177 4.350 -0.001 0.000 0.191 86 E C 1.926 178.500 176.600 -0.043 0.000 0.985 86 E CA 0.783 57.156 56.400 -0.045 0.000 0.801 86 E CB 0.082 29.769 29.700 -0.022 0.000 0.750 86 E HN 0.360 nan 8.360 nan 0.000 0.452 87 E N 0.697 120.875 120.200 -0.036 0.000 2.077 87 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 87 E C 2.180 178.714 176.600 -0.111 0.000 0.989 87 E CA 0.440 56.831 56.400 -0.014 0.000 0.800 87 E CB -0.282 29.421 29.700 0.005 0.000 0.746 87 E HN 0.144 nan 8.360 nan 0.000 0.452 88 L N 0.674 121.799 121.223 -0.163 0.000 2.093 88 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 88 L C 2.380 179.112 176.870 -0.230 0.000 1.085 88 L CA 1.887 56.585 54.840 -0.238 0.000 0.755 88 L CB -0.896 40.983 42.059 -0.298 0.000 0.904 88 L HN -0.025 nan 8.230 nan 0.000 0.435 89 S N -0.830 114.762 115.700 -0.179 0.000 2.382 89 S HA -0.199 4.270 4.470 -0.001 0.000 0.228 89 S C 1.720 176.251 174.600 -0.115 0.000 1.027 89 S CA 1.579 59.697 58.200 -0.138 0.000 0.991 89 S CB -0.456 62.686 63.200 -0.097 0.000 0.823 89 S HN 0.606 nan 8.310 nan 0.000 0.469 90 D N 0.876 121.222 120.400 -0.091 0.000 2.183 90 D HA 0.015 4.655 4.640 -0.001 0.000 0.203 90 D C 1.894 178.118 176.300 -0.126 0.000 0.969 90 D CA 0.871 54.855 54.000 -0.028 0.000 0.842 90 D CB -0.240 40.627 40.800 0.112 0.000 0.957 90 D HN 0.459 nan 8.370 nan 0.000 0.484 91 I N 0.729 121.074 120.570 -0.375 0.000 2.163 91 I HA -0.225 3.945 4.170 -0.001 0.000 0.240 91 I C 2.466 178.390 176.117 -0.322 0.000 1.081 91 I CA 0.612 61.560 61.300 -0.587 0.000 1.353 91 I CB -0.156 37.435 38.000 -0.682 0.000 1.054 91 I HN -0.044 nan 8.210 nan 0.000 0.407 92 L N 0.362 121.424 121.223 -0.267 0.000 2.043 92 L HA -0.298 4.042 4.340 -0.001 0.000 0.212 92 L C 2.130 178.907 176.870 -0.154 0.000 1.075 92 L CA 1.567 56.274 54.840 -0.222 0.000 0.752 92 L CB -0.854 41.097 42.059 -0.180 0.000 0.891 92 L HN 0.270 nan 8.230 nan 0.000 0.432 93 D N -0.016 120.320 120.400 -0.107 0.000 2.123 93 D HA -0.177 4.463 4.640 -0.001 0.000 0.196 93 D C 2.165 178.442 176.300 -0.037 0.000 0.992 93 D CA 1.575 55.543 54.000 -0.053 0.000 0.833 93 D CB -0.036 40.748 40.800 -0.027 0.000 0.954 93 D HN 0.348 nan 8.370 nan 0.000 0.455 94 A N -0.210 122.586 122.820 -0.041 0.000 1.970 94 A HA -0.012 4.308 4.320 -0.001 0.000 0.216 94 A C 1.997 179.558 177.584 -0.037 0.000 1.170 94 A CA 0.553 52.584 52.037 -0.009 0.000 0.645 94 A CB -0.464 18.565 19.000 0.048 0.000 0.816 94 A HN 0.235 nan 8.150 nan 0.000 0.447 95 L N -0.971 120.183 121.223 -0.116 0.000 2.072 95 L HA 0.172 4.511 4.340 -0.001 0.000 0.205 95 L C 1.827 178.641 176.870 -0.094 0.000 1.079 95 L CA 2.321 57.052 54.840 -0.181 0.000 0.752 95 L CB -0.389 41.428 42.059 -0.403 0.000 0.906 95 L HN 0.710 nan 8.230 nan 0.000 0.436 96 G N -2.014 106.748 108.800 -0.063 0.000 2.213 96 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.236 96 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.236 96 G C 0.369 175.374 174.900 0.175 0.000 0.991 96 G CA 0.232 45.378 45.100 0.077 0.000 0.629 96 G HN 0.694 nan 8.290 nan 0.000 0.517 97 F N -1.754 118.179 119.950 -0.028 0.000 2.741 97 F HA 0.746 5.273 4.527 -0.000 0.000 0.313 97 F C -0.731 175.049 175.800 -0.034 0.000 1.153 97 F CA -1.710 56.274 58.000 -0.026 0.000 0.931 97 F CB 1.180 40.169 39.000 -0.019 0.000 1.335 97 F HN 0.187 nan 8.300 nan 0.000 0.460 98 V N 3.602 123.600 119.914 0.140 0.000 2.348 98 V HA 0.398 4.517 4.120 -0.001 0.000 0.270 98 V C -1.860 174.344 176.094 0.184 0.000 1.037 98 V CA -1.341 60.974 62.300 0.024 0.000 0.872 98 V CB 0.577 32.423 31.823 0.039 0.000 1.002 98 V HN 0.668 nan 8.190 nan 0.000 0.464 99 P HA 0.203 nan 4.420 nan 0.000 0.274 99 P C -0.784 176.586 177.300 0.117 0.000 1.237 99 P CA -0.360 62.860 63.100 0.201 0.000 0.793 99 P CB 1.054 32.785 31.700 0.051 0.000 0.977 100 D N 0.223 120.695 120.400 0.119 0.000 2.308 100 D HA 0.239 4.879 4.640 -0.001 0.000 0.251 100 D C -0.799 175.533 176.300 0.054 0.000 1.127 100 D CA -0.283 53.761 54.000 0.074 0.000 0.876 100 D CB 0.461 41.299 40.800 0.064 0.000 1.176 100 D HN -0.057 nan 8.370 nan 0.000 0.446 101 V N 6.508 126.449 119.914 0.044 0.000 2.304 101 V HA 0.378 4.498 4.120 -0.001 0.000 0.278 101 V C -1.397 174.725 176.094 0.047 0.000 1.018 101 V CA -1.119 61.203 62.300 0.037 0.000 0.814 101 V CB 0.652 32.490 31.823 0.025 0.000 1.021 101 V HN 0.658 nan 8.190 nan 0.000 0.440 102 P HA 0.000 nan 4.420 nan 0.000 0.216 102 P CA 0.000 63.129 63.100 0.048 0.000 0.800 102 P CB 0.000 31.724 31.700 0.039 0.000 0.726