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 3gcg_1_A DATA FIRST_RESID 2 DATA SEQUENCE QTIKCVVVGD GAVGKTCLLI SYTTNXXXXE YVPTVFDNYA VTVMIGGEPY DATA SEQUENCE TLGLFDTAGQ EDYDRLRPLS YPQTDVFLVC FSVVSPSSFE NVKEKWVPEI DATA SEQUENCE THHCPKTPFL LVGTQIDLRD DPSTIEKLAK NKQKPITPET AEKLARDLKA DATA SEQUENCE VKYVECSALT QKGLKNVFDE AILAALE 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.058 176.000 0.097 0.000 1.003 2 Q CA 0.000 55.846 55.803 0.071 0.000 1.022 2 Q CB 0.000 28.773 28.738 0.058 0.000 1.108 3 T N 2.174 116.782 114.554 0.089 0.000 2.761 3 T HA 0.433 4.784 4.350 0.001 0.000 0.296 3 T C 0.798 175.571 174.700 0.121 0.000 0.934 3 T CA -0.024 62.142 62.100 0.110 0.000 1.091 3 T CB 0.556 69.490 68.868 0.109 0.000 0.896 3 T HN 0.098 nan 8.240 nan 0.000 0.515 4 I N 3.769 124.418 120.570 0.132 0.000 2.452 4 I HA 0.167 4.337 4.170 0.001 0.000 0.287 4 I C 0.799 177.005 176.117 0.149 0.000 1.079 4 I CA -0.216 61.151 61.300 0.113 0.000 1.387 4 I CB 0.543 38.599 38.000 0.093 0.000 1.404 4 I HN 0.394 nan 8.210 nan 0.000 0.522 5 K N 6.913 127.381 120.400 0.115 0.000 2.267 5 K HA 0.271 4.592 4.320 0.001 0.000 0.282 5 K C -1.023 175.627 176.600 0.083 0.000 1.078 5 K CA -0.439 55.944 56.287 0.159 0.000 0.903 5 K CB 0.843 33.329 32.500 -0.023 0.000 1.111 5 K HN 0.701 nan 8.250 nan 0.000 0.475 6 C N 5.790 125.216 119.300 0.210 0.000 2.281 6 C HA 0.541 5.002 4.460 0.001 0.000 0.323 6 C C -0.666 174.427 174.990 0.172 0.000 1.270 6 C CA -0.520 58.564 59.018 0.110 0.000 1.559 6 C CB -0.049 27.777 27.740 0.143 0.000 2.239 6 C HN 0.609 nan 8.230 nan 0.000 0.488 7 V N 7.102 127.006 119.914 -0.016 0.000 2.435 7 V HA 0.431 4.552 4.120 0.001 0.000 0.290 7 V C -0.062 176.108 176.094 0.126 0.000 1.030 7 V CA -0.467 61.883 62.300 0.083 0.000 0.881 7 V CB 1.679 33.491 31.823 -0.018 0.000 0.983 7 V HN 0.689 nan 8.190 nan 0.000 0.445 8 V N 6.094 126.079 119.914 0.118 0.000 2.348 8 V HA 0.453 4.573 4.120 0.001 0.000 0.270 8 V C 0.146 176.237 176.094 -0.005 0.000 1.037 8 V CA -0.337 61.985 62.300 0.037 0.000 0.872 8 V CB 1.232 33.040 31.823 -0.026 0.000 1.002 8 V HN 0.750 nan 8.190 nan 0.000 0.464 9 V N 2.528 122.406 119.914 -0.059 0.000 2.994 9 V HA 1.162 5.283 4.120 0.001 0.000 0.318 9 V C 0.221 175.977 176.094 -0.564 0.000 1.085 9 V CA 0.083 62.200 62.300 -0.305 0.000 0.998 9 V CB 1.526 33.198 31.823 -0.251 0.000 1.063 9 V HN 1.396 nan 8.190 nan 0.000 0.447 10 G N 1.052 109.144 108.800 -1.180 0.000 2.359 10 G HA2 0.226 4.187 3.960 0.001 0.000 0.314 10 G HA3 0.226 4.187 3.960 0.001 0.000 0.314 10 G C -1.576 172.977 174.900 -0.579 0.000 1.364 10 G CA -0.493 43.960 45.100 -1.077 0.000 0.978 10 G HN 0.938 nan 8.290 nan 0.000 0.615 11 D N -0.195 120.239 120.400 0.057 0.000 2.361 11 D HA 0.483 5.123 4.640 0.001 0.000 0.239 11 D C 1.328 177.697 176.300 0.114 0.000 1.200 11 D CA 1.093 55.260 54.000 0.278 0.000 0.915 11 D CB 0.571 41.567 40.800 0.327 0.000 1.170 11 D HN 0.728 nan 8.370 nan 0.000 0.444 12 G N -1.048 107.836 108.800 0.140 0.000 2.653 12 G HA2 0.392 4.353 3.960 0.001 0.000 0.265 12 G HA3 0.392 4.353 3.960 0.001 0.000 0.265 12 G C 0.499 175.445 174.900 0.077 0.000 1.237 12 G CA 0.152 45.305 45.100 0.088 0.000 0.946 12 G HN 0.820 nan 8.290 nan 0.000 0.522 13 A N -2.046 120.806 122.820 0.055 0.000 2.910 13 A HA -0.174 4.146 4.320 0.001 0.000 0.267 13 A C 1.599 179.211 177.584 0.045 0.000 1.310 13 A CA 1.585 53.652 52.037 0.049 0.000 0.934 13 A CB -1.720 17.317 19.000 0.062 0.000 1.057 13 A HN 1.213 nan 8.150 nan 0.000 0.742 14 V N -1.488 118.446 119.914 0.034 0.000 3.471 14 V HA 0.419 4.539 4.120 0.001 0.000 0.258 14 V C 2.019 178.100 176.094 -0.023 0.000 1.192 14 V CA 1.370 63.682 62.300 0.019 0.000 1.116 14 V CB -0.039 31.794 31.823 0.017 0.000 0.792 14 V HN 2.259 nan 8.190 nan 0.000 0.459 15 G N 0.904 109.690 108.800 -0.024 0.000 2.149 15 G HA2 -0.273 3.687 3.960 0.001 0.000 0.235 15 G HA3 -0.273 3.687 3.960 0.001 0.000 0.235 15 G C 0.752 175.611 174.900 -0.067 0.000 1.018 15 G CA 0.620 45.696 45.100 -0.041 0.000 0.728 15 G HN 0.428 nan 8.290 nan 0.000 0.508 16 K N -0.587 119.767 120.400 -0.076 0.000 2.044 16 K HA -0.127 4.193 4.320 0.001 0.000 0.210 16 K C 2.655 179.174 176.600 -0.136 0.000 1.049 16 K CA 2.045 58.269 56.287 -0.105 0.000 0.927 16 K CB -0.331 32.106 32.500 -0.106 0.000 0.713 16 K HN 0.416 nan 8.250 nan 0.000 0.443 17 T N 0.878 115.362 114.554 -0.116 0.000 2.708 17 T HA -0.200 4.150 4.350 0.001 0.000 0.266 17 T C 2.116 176.725 174.700 -0.151 0.000 1.037 17 T CA 1.216 63.227 62.100 -0.148 0.000 1.146 17 T CB -0.613 68.225 68.868 -0.049 0.000 0.865 17 T HN 0.330 nan 8.240 nan 0.000 0.435 18 C N 0.914 120.160 119.300 -0.090 0.000 2.411 18 C HA 0.004 4.465 4.460 0.001 0.000 0.279 18 C C 2.617 177.563 174.990 -0.074 0.000 1.288 18 C CA 0.441 59.416 59.018 -0.071 0.000 1.764 18 C CB -1.461 26.249 27.740 -0.051 0.000 1.974 18 C HN 0.514 nan 8.230 nan 0.000 0.498 19 L N 0.137 121.311 121.223 -0.082 0.000 2.017 19 L HA -0.063 4.277 4.340 0.001 0.000 0.208 19 L C 2.132 178.991 176.870 -0.019 0.000 1.073 19 L CA 2.022 56.840 54.840 -0.037 0.000 0.745 19 L CB -0.548 41.478 42.059 -0.054 0.000 0.894 19 L HN 0.187 nan 8.230 nan 0.000 0.432 20 L N -1.079 120.023 121.223 -0.201 0.000 2.109 20 L HA -0.118 4.222 4.340 0.001 0.000 0.207 20 L C 2.299 179.001 176.870 -0.280 0.000 1.086 20 L CA 1.241 55.841 54.840 -0.399 0.000 0.760 20 L CB -0.812 40.534 42.059 -1.189 0.000 0.910 20 L HN 0.298 nan 8.230 nan 0.000 0.437 21 I N -1.323 119.132 120.570 -0.192 0.000 2.252 21 I HA -0.245 3.925 4.170 0.001 0.000 0.245 21 I C 2.700 178.782 176.117 -0.058 0.000 1.102 21 I CA 1.371 62.664 61.300 -0.012 0.000 1.385 21 I CB -0.438 37.569 38.000 0.012 0.000 1.064 21 I HN 0.245 nan 8.210 nan 0.000 0.414 22 S N -0.738 114.935 115.700 -0.045 0.000 2.370 22 S HA -0.295 4.175 4.470 0.001 0.000 0.226 22 S C 2.232 176.819 174.600 -0.022 0.000 1.033 22 S CA 1.734 59.918 58.200 -0.026 0.000 1.011 22 S CB -0.716 62.487 63.200 0.005 0.000 0.852 22 S HN 0.620 nan 8.310 nan 0.000 0.457 23 Y N 2.412 122.617 120.300 -0.158 0.000 2.220 23 Y HA -0.047 4.503 4.550 0.001 0.000 0.291 23 Y C 2.626 178.345 175.900 -0.302 0.000 1.129 23 Y CA 2.032 59.979 58.100 -0.255 0.000 1.161 23 Y CB -0.886 37.260 38.460 -0.524 0.000 0.997 23 Y HN 0.464 nan 8.280 nan 0.000 0.522 24 T N -3.111 111.207 114.554 -0.393 0.000 3.118 24 T HA -0.046 4.305 4.350 0.001 0.000 0.260 24 T C 1.100 175.541 174.700 -0.432 0.000 1.139 24 T CA 0.782 62.532 62.100 -0.584 0.000 1.085 24 T CB -1.065 67.327 68.868 -0.793 0.000 0.934 24 T HN 0.400 nan 8.240 nan 0.000 0.518 25 T N 0.317 114.704 114.554 -0.278 0.000 3.406 25 T HA 0.314 4.664 4.350 0.001 0.000 0.244 25 T C -0.000 174.594 174.700 -0.177 0.000 0.949 25 T CA -0.779 61.212 62.100 -0.181 0.000 0.926 25 T CB -0.909 67.889 68.868 -0.117 0.000 1.089 25 T HN 0.687 nan 8.240 nan 0.000 0.604 32 Y N 1.776 122.074 120.300 -0.002 0.000 2.359 32 Y HA 0.369 4.920 4.550 0.001 0.000 0.334 32 Y C -0.593 175.312 175.900 0.008 0.000 1.058 32 Y CA -0.182 57.919 58.100 0.002 0.000 1.244 32 Y CB 1.034 39.495 38.460 0.002 0.000 1.187 32 Y HN 0.166 nan 8.280 nan 0.000 0.510 33 V N 10.630 130.076 119.914 -0.779 0.000 2.372 33 V HA 0.392 4.513 4.120 0.001 0.000 0.261 33 V C -2.131 173.473 176.094 -0.817 0.000 1.055 33 V CA -1.837 60.139 62.300 -0.540 0.000 0.930 33 V CB 0.099 31.747 31.823 -0.292 0.000 1.031 33 V HN 0.841 nan 8.190 nan 0.000 0.479 34 P HA 0.292 nan 4.420 nan 0.000 0.277 34 P C 0.524 177.811 177.300 -0.022 0.000 1.271 34 P CA -0.209 62.815 63.100 -0.127 0.000 0.795 34 P CB 1.404 33.173 31.700 0.115 0.000 1.101 35 T N -0.712 113.882 114.554 0.068 0.000 2.937 35 T HA 0.059 4.410 4.350 0.001 0.000 0.260 35 T C 0.753 175.501 174.700 0.081 0.000 1.051 35 T CA 0.734 62.871 62.100 0.062 0.000 1.141 35 T CB -0.117 68.794 68.868 0.072 0.000 0.879 35 T HN 0.156 nan 8.240 nan 0.000 0.459 36 V N 2.931 122.901 119.914 0.094 0.000 2.348 36 V HA 0.377 4.498 4.120 0.001 0.000 0.270 36 V C -0.680 175.491 176.094 0.127 0.000 1.037 36 V CA -0.996 61.365 62.300 0.100 0.000 0.872 36 V CB 0.249 32.112 31.823 0.067 0.000 1.002 36 V HN 0.340 nan 8.190 nan 0.000 0.464 37 F N 4.986 124.943 119.950 0.013 0.000 2.404 37 F HA 0.440 4.968 4.527 0.001 0.000 0.358 37 F C 0.472 176.287 175.800 0.025 0.000 1.120 37 F CA -0.488 57.518 58.000 0.011 0.000 1.144 37 F CB 0.486 39.483 39.000 -0.005 0.000 1.133 37 F HN 0.485 nan 8.300 nan 0.000 0.495 38 D N 4.710 124.835 120.400 -0.457 0.000 2.313 38 D HA 0.064 4.704 4.640 0.001 0.000 0.247 38 D C -0.239 175.784 176.300 -0.462 0.000 1.094 38 D CA -0.179 53.636 54.000 -0.309 0.000 0.925 38 D CB 0.596 41.264 40.800 -0.221 0.000 1.188 38 D HN 0.457 nan 8.370 nan 0.000 0.430 39 N N 1.054 119.639 118.700 -0.191 0.000 2.219 39 N HA -0.108 4.632 4.740 0.001 0.000 0.263 39 N C -0.706 174.639 175.510 -0.275 0.000 1.269 39 N CA 0.746 53.635 53.050 -0.269 0.000 0.831 39 N CB -0.054 38.294 38.487 -0.231 0.000 1.059 39 N HN 0.388 nan 8.380 nan 0.000 0.475 40 Y N 0.166 120.259 120.300 -0.344 0.000 2.442 40 Y HA 0.575 5.125 4.550 0.001 0.000 0.344 40 Y C -0.886 174.924 175.900 -0.151 0.000 0.976 40 Y CA -1.049 56.910 58.100 -0.235 0.000 1.040 40 Y CB 1.431 39.775 38.460 -0.193 0.000 1.228 40 Y HN 0.602 nan 8.280 nan 0.000 0.451 41 A N 4.291 127.041 122.820 -0.117 0.000 2.350 41 A HA 0.849 5.169 4.320 0.001 0.000 0.324 41 A C -1.821 175.804 177.584 0.069 0.000 1.118 41 A CA -0.707 51.329 52.037 -0.001 0.000 0.783 41 A CB 1.655 20.616 19.000 -0.066 0.000 1.236 41 A HN 0.749 nan 8.150 nan 0.000 0.457 42 V N 1.111 121.100 119.914 0.125 0.000 2.971 42 V HA 0.651 4.771 4.120 0.001 0.000 0.309 42 V C -0.438 175.711 176.094 0.092 0.000 1.130 42 V CA -0.315 62.053 62.300 0.112 0.000 0.964 42 V CB 2.624 34.515 31.823 0.114 0.000 1.029 42 V HN 0.974 nan 8.190 nan 0.000 0.427 43 T N 5.072 119.663 114.554 0.062 0.000 2.743 43 T HA 0.583 4.934 4.350 0.001 0.000 0.293 43 T C -0.480 174.272 174.700 0.087 0.000 0.945 43 T CA -0.158 61.984 62.100 0.069 0.000 1.030 43 T CB 1.020 69.907 68.868 0.032 0.000 0.912 43 T HN 0.519 nan 8.240 nan 0.000 0.483 44 V N 5.136 125.133 119.914 0.138 0.000 2.555 44 V HA 0.430 4.551 4.120 0.001 0.000 0.302 44 V C -0.082 176.120 176.094 0.179 0.000 1.038 44 V CA -1.049 61.343 62.300 0.154 0.000 0.887 44 V CB 1.874 33.811 31.823 0.191 0.000 0.991 44 V HN 0.781 nan 8.190 nan 0.000 0.434 45 M N 5.741 125.421 119.600 0.133 0.000 2.146 45 M HA 0.553 5.033 4.480 0.001 0.000 0.357 45 M C -0.636 175.762 176.300 0.162 0.000 1.261 45 M CA 0.059 55.436 55.300 0.128 0.000 1.106 45 M CB 0.593 33.236 32.600 0.073 0.000 1.612 45 M HN 0.436 nan 8.290 nan 0.000 0.470 46 I N 1.480 122.186 120.570 0.226 0.000 2.563 46 I HA 0.300 4.470 4.170 0.001 0.000 0.285 46 I C 0.667 176.905 176.117 0.201 0.000 1.123 46 I CA -0.503 60.916 61.300 0.198 0.000 1.059 46 I CB 2.063 40.167 38.000 0.173 0.000 1.229 46 I HN 0.929 nan 8.210 nan 0.000 0.442 47 G N 4.050 112.920 108.800 0.117 0.000 2.249 47 G HA2 -0.123 3.838 3.960 0.001 0.000 0.273 47 G HA3 -0.123 3.838 3.960 0.001 0.000 0.273 47 G C 1.006 175.954 174.900 0.079 0.000 1.036 47 G CA 0.572 45.728 45.100 0.094 0.000 0.824 47 G HN 1.597 nan 8.290 nan 0.000 0.504 48 G N -1.410 107.429 108.800 0.065 0.000 2.212 48 G HA2 -0.230 3.730 3.960 0.001 0.000 0.266 48 G HA3 -0.230 3.730 3.960 0.001 0.000 0.266 48 G C 0.187 175.091 174.900 0.008 0.000 0.978 48 G CA 1.302 46.422 45.100 0.034 0.000 0.632 48 G HN 1.323 nan 8.290 nan 0.000 0.537 49 E N 1.628 121.836 120.200 0.014 0.000 2.175 49 E HA 0.547 4.897 4.350 0.001 0.000 0.278 49 E C -2.283 174.186 176.600 -0.217 0.000 0.969 49 E CA -2.257 54.061 56.400 -0.136 0.000 0.796 49 E CB 1.893 31.461 29.700 -0.220 0.000 1.104 49 E HN 0.148 nan 8.360 nan 0.000 0.395 50 P HA 0.113 nan 4.420 nan 0.000 0.286 50 P C -1.346 175.776 177.300 -0.296 0.000 1.321 50 P CA -0.122 62.876 63.100 -0.170 0.000 0.790 50 P CB 0.165 31.805 31.700 -0.101 0.000 0.897 51 Y N 0.584 120.904 120.300 0.035 0.000 2.420 51 Y HA 0.351 4.902 4.550 0.001 0.000 0.334 51 Y C 1.211 177.139 175.900 0.047 0.000 1.094 51 Y CA -0.314 57.810 58.100 0.041 0.000 1.126 51 Y CB 1.564 40.053 38.460 0.048 0.000 1.217 51 Y HN 0.176 nan 8.280 nan 0.000 0.462 52 T N 4.524 119.197 114.554 0.198 0.000 2.743 52 T HA 0.333 4.683 4.350 0.001 0.000 0.292 52 T C -1.045 173.748 174.700 0.156 0.000 0.972 52 T CA -0.456 61.725 62.100 0.135 0.000 0.967 52 T CB 0.336 69.255 68.868 0.085 0.000 0.926 52 T HN 0.284 nan 8.240 nan 0.000 0.459 53 L N 4.248 125.563 121.223 0.152 0.000 2.265 53 L HA 0.688 5.028 4.340 0.001 0.000 0.289 53 L C 0.406 177.359 176.870 0.140 0.000 1.033 53 L CA -0.180 54.754 54.840 0.157 0.000 0.814 53 L CB 0.626 42.792 42.059 0.178 0.000 1.203 53 L HN 0.691 nan 8.230 nan 0.000 0.423 54 G N 6.329 115.222 108.800 0.155 0.000 2.325 54 G HA2 0.543 4.503 3.960 0.001 0.000 0.298 54 G HA3 0.543 4.503 3.960 0.001 0.000 0.298 54 G C -0.972 173.969 174.900 0.068 0.000 1.134 54 G CA -0.512 44.650 45.100 0.105 0.000 0.876 54 G HN 0.586 nan 8.290 nan 0.000 0.452 55 L N 1.888 123.022 121.223 -0.149 0.000 2.322 55 L HA 0.570 4.910 4.340 0.001 0.000 0.281 55 L C -0.964 175.706 176.870 -0.333 0.000 1.014 55 L CA -0.667 54.154 54.840 -0.031 0.000 0.815 55 L CB 1.691 43.834 42.059 0.141 0.000 1.247 55 L HN 0.383 nan 8.230 nan 0.000 0.421 56 F N 0.780 120.844 119.950 0.190 0.000 2.539 56 F HA 0.340 4.867 4.527 0.001 0.000 0.318 56 F C 0.040 175.914 175.800 0.123 0.000 1.135 56 F CA -0.816 57.292 58.000 0.180 0.000 0.915 56 F CB 1.774 40.838 39.000 0.106 0.000 1.176 56 F HN 0.352 nan 8.300 nan 0.000 0.440 57 D N 0.610 121.178 120.400 0.280 0.000 2.253 57 D HA 0.360 5.000 4.640 0.001 0.000 0.249 57 D C 0.595 176.979 176.300 0.141 0.000 1.049 57 D CA -0.170 53.910 54.000 0.133 0.000 0.929 57 D CB 1.708 42.570 40.800 0.103 0.000 1.176 57 D HN 0.622 nan 8.370 nan 0.000 0.437 58 T N -0.689 113.906 114.554 0.069 0.000 3.091 58 T HA 0.485 4.835 4.350 0.001 0.000 0.277 58 T C 0.670 175.382 174.700 0.021 0.000 0.996 58 T CA -0.085 62.046 62.100 0.052 0.000 0.897 58 T CB -0.035 68.858 68.868 0.041 0.000 1.109 58 T HN 0.453 nan 8.240 nan 0.000 0.534 59 A N 0.697 123.525 122.820 0.015 0.000 2.587 59 A HA 0.480 4.801 4.320 0.001 0.000 0.235 59 A C 1.793 179.390 177.584 0.020 0.000 1.044 59 A CA 0.755 52.799 52.037 0.012 0.000 0.754 59 A CB -1.083 17.924 19.000 0.013 0.000 0.968 59 A HN 1.654 nan 8.150 nan 0.000 0.509 60 G N 1.126 109.948 108.800 0.037 0.000 2.268 60 G HA2 -0.289 3.671 3.960 0.001 0.000 0.240 60 G HA3 -0.289 3.671 3.960 0.001 0.000 0.240 60 G C 0.736 175.661 174.900 0.042 0.000 1.010 60 G CA 0.688 45.803 45.100 0.026 0.000 0.618 60 G HN 0.816 nan 8.290 nan 0.000 0.516 61 Q N 0.471 120.317 119.800 0.076 0.000 2.403 61 Q HA 0.115 4.455 4.340 0.001 0.000 0.203 61 Q C 1.937 178.139 176.000 0.336 0.000 0.932 61 Q CA 0.445 56.352 55.803 0.174 0.000 0.945 61 Q CB 0.069 28.870 28.738 0.105 0.000 1.045 61 Q HN 0.656 nan 8.270 nan 0.000 0.511 62 E N 1.670 122.061 120.200 0.317 0.000 2.136 62 E HA -0.228 4.123 4.350 0.001 0.000 0.208 62 E C 0.350 177.164 176.600 0.357 0.000 1.035 62 E CA 1.777 58.423 56.400 0.410 0.000 0.838 62 E CB -0.346 29.544 29.700 0.317 0.000 0.748 62 E HN 0.598 nan 8.360 nan 0.000 0.459 63 D N -1.616 118.955 120.400 0.286 0.000 2.957 63 D HA 0.137 4.777 4.640 0.001 0.000 0.352 63 D C -0.994 175.251 176.300 -0.092 0.000 1.352 63 D CA -0.529 53.525 54.000 0.090 0.000 0.831 63 D CB -0.757 40.040 40.800 -0.005 0.000 1.147 63 D HN 0.018 nan 8.370 nan 0.000 0.467 64 Y N 1.207 121.550 120.300 0.071 0.000 2.658 64 Y HA 0.154 4.705 4.550 0.001 0.000 0.362 64 Y C 0.695 176.621 175.900 0.044 0.000 1.017 64 Y CA -1.227 56.900 58.100 0.046 0.000 1.134 64 Y CB 0.814 39.300 38.460 0.043 0.000 1.144 64 Y HN -0.033 nan 8.280 nan 0.000 0.655 65 D N -0.725 119.733 120.400 0.096 0.000 2.311 65 D HA -0.173 4.467 4.640 0.001 0.000 0.212 65 D C 1.427 177.766 176.300 0.065 0.000 0.972 65 D CA 1.114 55.158 54.000 0.073 0.000 0.887 65 D CB 0.322 41.132 40.800 0.016 0.000 0.915 65 D HN 0.251 nan 8.370 nan 0.000 0.497 66 R N -0.641 119.902 120.500 0.072 0.000 2.246 66 R HA 0.133 4.473 4.340 0.001 0.000 0.199 66 R C 1.673 177.994 176.300 0.034 0.000 0.984 66 R CA 0.080 56.211 56.100 0.052 0.000 1.015 66 R CB -0.188 30.145 30.300 0.055 0.000 0.930 66 R HN 0.263 nan 8.270 nan 0.000 0.475 67 L N 0.357 121.613 121.223 0.055 0.000 2.168 67 L HA 0.108 4.449 4.340 0.001 0.000 0.203 67 L C 2.374 179.198 176.870 -0.078 0.000 1.078 67 L CA 1.274 56.118 54.840 0.008 0.000 0.780 67 L CB -0.720 41.363 42.059 0.040 0.000 0.939 67 L HN -0.044 nan 8.230 nan 0.000 0.451 68 R N -0.102 120.355 120.500 -0.072 0.000 2.113 68 R HA -0.216 4.125 4.340 0.001 0.000 0.244 68 R C -0.296 175.587 176.300 -0.696 0.000 1.142 68 R CA 2.037 57.997 56.100 -0.234 0.000 0.953 68 R CB -1.722 28.567 30.300 -0.018 0.000 0.860 68 R HN 0.316 nan 8.270 nan 0.000 0.438 69 P HA -0.165 nan 4.420 nan 0.000 0.217 69 P C 0.818 177.805 177.300 -0.522 0.000 1.148 69 P CA 1.269 63.927 63.100 -0.735 0.000 0.828 69 P CB -0.039 31.463 31.700 -0.330 0.000 0.783 70 L N -1.748 119.277 121.223 -0.330 0.000 2.465 70 L HA -0.053 4.287 4.340 0.001 0.000 0.224 70 L C 1.865 178.616 176.870 -0.199 0.000 1.145 70 L CA 0.967 55.693 54.840 -0.191 0.000 0.834 70 L CB -0.604 41.388 42.059 -0.112 0.000 0.944 70 L HN -0.022 nan 8.230 nan 0.000 0.451 71 S N -1.666 113.835 115.700 -0.332 0.000 2.501 71 S HA 0.032 4.502 4.470 0.001 0.000 0.220 71 S C 1.681 176.284 174.600 0.004 0.000 0.997 71 S CA 0.174 58.261 58.200 -0.188 0.000 0.919 71 S CB -0.003 63.111 63.200 -0.144 0.000 0.778 71 S HN 0.441 nan 8.310 nan 0.000 0.523 72 Y N 1.517 121.826 120.300 0.016 0.000 2.337 72 Y HA 0.088 4.639 4.550 0.001 0.000 0.293 72 Y C -1.586 174.346 175.900 0.054 0.000 1.123 72 Y CA -1.010 57.157 58.100 0.111 0.000 1.201 72 Y CB -1.580 36.975 38.460 0.160 0.000 1.011 72 Y HN 0.137 nan 8.280 nan 0.000 0.545 73 P HA -0.078 nan 4.420 nan 0.000 0.262 73 P C -0.369 176.942 177.300 0.019 0.000 1.182 73 P CA 1.243 64.395 63.100 0.087 0.000 0.761 73 P CB 0.319 32.044 31.700 0.043 0.000 0.795 74 Q N -1.527 118.287 119.800 0.023 0.000 2.465 74 Q HA -0.164 4.176 4.340 0.001 0.000 0.248 74 Q C -0.402 175.559 176.000 -0.065 0.000 0.819 74 Q CA 0.860 56.653 55.803 -0.017 0.000 1.219 74 Q CB -2.342 26.375 28.738 -0.036 0.000 1.472 74 Q HN 0.496 nan 8.270 nan 0.000 0.630 75 T N 0.716 115.217 114.554 -0.087 0.000 2.851 75 T HA 0.072 4.423 4.350 0.001 0.000 0.298 75 T C 0.819 175.424 174.700 -0.157 0.000 0.977 75 T CA -0.210 61.747 62.100 -0.239 0.000 1.126 75 T CB 0.692 69.209 68.868 -0.584 0.000 0.916 75 T HN 0.090 nan 8.240 nan 0.000 0.529 76 D N 1.272 121.590 120.400 -0.136 0.000 2.277 76 D HA 0.142 4.782 4.640 0.001 0.000 0.209 76 D C 0.452 176.725 176.300 -0.046 0.000 0.970 76 D CA 0.573 54.542 54.000 -0.052 0.000 0.874 76 D CB 0.648 41.439 40.800 -0.016 0.000 0.982 76 D HN 0.319 nan 8.370 nan 0.000 0.504 77 V N 0.426 120.268 119.914 -0.121 0.000 2.852 77 V HA 0.361 4.482 4.120 0.001 0.000 0.300 77 V C -1.937 174.087 176.094 -0.117 0.000 1.205 77 V CA -0.781 61.498 62.300 -0.036 0.000 0.940 77 V CB 1.653 33.476 31.823 -0.000 0.000 1.047 77 V HN -0.185 nan 8.190 nan 0.000 0.429 78 F N 5.719 125.725 119.950 0.092 0.000 2.458 78 F HA 0.675 5.202 4.527 0.001 0.000 0.330 78 F C 0.140 175.983 175.800 0.070 0.000 1.082 78 F CA -0.722 57.319 58.000 0.069 0.000 0.995 78 F CB 1.995 41.016 39.000 0.036 0.000 1.170 78 F HN 0.286 nan 8.300 nan 0.000 0.478 79 L N 4.062 125.407 121.223 0.203 0.000 2.301 79 L HA 0.395 4.735 4.340 0.001 0.000 0.278 79 L C -0.933 175.978 176.870 0.067 0.000 1.022 79 L CA -0.767 54.112 54.840 0.066 0.000 0.854 79 L CB 1.105 43.105 42.059 -0.098 0.000 1.226 79 L HN 0.298 nan 8.230 nan 0.000 0.429 80 V N 2.514 122.503 119.914 0.126 0.000 2.356 80 V HA 0.123 4.244 4.120 0.001 0.000 0.258 80 V C 0.367 176.522 176.094 0.102 0.000 1.065 80 V CA -0.301 62.037 62.300 0.063 0.000 0.935 80 V CB 0.383 32.250 31.823 0.072 0.000 1.061 80 V HN 0.780 nan 8.190 nan 0.000 0.484 81 C N 5.844 125.142 119.300 -0.004 0.000 2.351 81 C HA 0.909 5.370 4.460 0.001 0.000 0.359 81 C C -0.133 174.945 174.990 0.147 0.000 1.193 81 C CA -0.824 58.190 59.018 -0.006 0.000 2.270 81 C CB 0.512 28.181 27.740 -0.119 0.000 2.369 81 C HN 0.866 nan 8.230 nan 0.000 0.553 82 F N -0.596 119.410 119.950 0.093 0.000 2.665 82 F HA 0.607 5.135 4.527 0.001 0.000 0.308 82 F C -0.603 175.272 175.800 0.124 0.000 1.112 82 F CA -0.799 57.292 58.000 0.151 0.000 0.972 82 F CB 0.817 39.981 39.000 0.274 0.000 1.295 82 F HN 0.455 nan 8.300 nan 0.000 0.440 83 S N 2.000 117.842 115.700 0.238 0.000 2.489 83 S HA 0.380 4.851 4.470 0.001 0.000 0.277 83 S C 1.154 175.930 174.600 0.293 0.000 1.230 83 S CA -0.167 58.096 58.200 0.105 0.000 1.053 83 S CB 1.007 64.272 63.200 0.109 0.000 0.955 83 S HN 1.456 nan 8.310 nan 0.000 0.488 84 V N 4.209 124.204 119.914 0.135 0.000 2.568 84 V HA -0.063 4.057 4.120 0.001 0.000 0.253 84 V C 1.441 177.636 176.094 0.168 0.000 1.072 84 V CA 1.932 64.394 62.300 0.270 0.000 1.084 84 V CB -1.328 30.573 31.823 0.130 0.000 0.676 84 V HN 0.973 nan 8.190 nan 0.000 0.469 85 V N -1.665 118.318 119.914 0.115 0.000 3.189 85 V HA 0.589 4.710 4.120 0.001 0.000 0.366 85 V C 0.470 176.623 176.094 0.098 0.000 1.313 85 V CA 0.585 62.934 62.300 0.081 0.000 1.302 85 V CB -0.547 31.306 31.823 0.050 0.000 1.260 85 V HN 0.468 nan 8.190 nan 0.000 0.484 86 S N 0.986 116.776 115.700 0.149 0.000 2.413 86 S HA 0.510 4.980 4.470 0.001 0.000 0.170 86 S C -1.975 172.738 174.600 0.188 0.000 1.294 86 S CA -0.539 57.753 58.200 0.153 0.000 1.201 86 S CB 1.645 64.944 63.200 0.165 0.000 1.328 86 S HN 0.318 nan 8.310 nan 0.000 0.418 87 P HA -0.129 nan 4.420 nan 0.000 0.218 87 P C 1.560 178.959 177.300 0.166 0.000 1.146 87 P CA 1.257 64.442 63.100 0.141 0.000 0.813 87 P CB 0.087 31.837 31.700 0.083 0.000 0.778 88 S N -1.416 114.363 115.700 0.133 0.000 2.461 88 S HA -0.080 4.391 4.470 0.001 0.000 0.228 88 S C 1.985 176.668 174.600 0.139 0.000 1.005 88 S CA 1.137 59.402 58.200 0.107 0.000 0.942 88 S CB -1.250 62.000 63.200 0.083 0.000 0.776 88 S HN 0.247 nan 8.310 nan 0.000 0.514 89 S N 0.932 116.758 115.700 0.209 0.000 2.406 89 S HA 0.066 4.536 4.470 0.001 0.000 0.224 89 S C 1.575 176.359 174.600 0.307 0.000 1.030 89 S CA 0.330 58.698 58.200 0.279 0.000 0.958 89 S CB -0.954 62.437 63.200 0.318 0.000 0.811 89 S HN 0.482 nan 8.310 nan 0.000 0.489 90 F N 2.841 122.837 119.950 0.076 0.000 2.146 90 F HA 0.090 4.617 4.527 0.001 0.000 0.298 90 F C 2.367 178.085 175.800 -0.138 0.000 1.096 90 F CA 1.734 59.591 58.000 -0.239 0.000 1.275 90 F CB -0.534 38.183 39.000 -0.471 0.000 1.008 90 F HN 0.343 nan 8.300 nan 0.000 0.480 91 E N -0.267 119.863 120.200 -0.116 0.000 2.204 91 E HA -0.204 4.147 4.350 0.001 0.000 0.194 91 E C 1.713 178.207 176.600 -0.177 0.000 0.989 91 E CA 1.048 57.325 56.400 -0.206 0.000 0.824 91 E CB -0.217 29.456 29.700 -0.045 0.000 0.756 91 E HN 0.355 nan 8.360 nan 0.000 0.477 92 N N -0.012 118.648 118.700 -0.066 0.000 2.457 92 N HA -0.074 4.666 4.740 0.001 0.000 0.180 92 N C 1.652 177.113 175.510 -0.081 0.000 1.050 92 N CA 0.413 53.409 53.050 -0.091 0.000 0.906 92 N CB 0.340 38.825 38.487 -0.003 0.000 0.968 92 N HN 0.067 nan 8.380 nan 0.000 0.445 93 V N 1.520 121.444 119.914 0.018 0.000 2.261 93 V HA -0.180 3.940 4.120 0.001 0.000 0.246 93 V C 2.572 178.607 176.094 -0.099 0.000 1.047 93 V CA 1.445 63.791 62.300 0.077 0.000 1.015 93 V CB -0.351 31.478 31.823 0.009 0.000 0.642 93 V HN 0.247 nan 8.190 nan 0.000 0.446 94 K N -0.271 119.992 120.400 -0.227 0.000 2.097 94 K HA -0.150 4.171 4.320 0.001 0.000 0.205 94 K C 2.069 178.557 176.600 -0.186 0.000 1.050 94 K CA 1.358 57.517 56.287 -0.213 0.000 0.938 94 K CB -0.083 32.248 32.500 -0.281 0.000 0.718 94 K HN 0.421 nan 8.250 nan 0.000 0.442 95 E N 0.318 120.396 120.200 -0.204 0.000 2.170 95 E HA -0.088 4.263 4.350 0.001 0.000 0.191 95 E C 1.762 178.205 176.600 -0.261 0.000 0.981 95 E CA 0.913 57.191 56.400 -0.204 0.000 0.830 95 E CB 0.304 29.892 29.700 -0.186 0.000 0.775 95 E HN 0.319 nan 8.360 nan 0.000 0.470 96 K N -1.081 119.094 120.400 -0.374 0.000 2.494 96 K HA 0.031 4.352 4.320 0.001 0.000 0.201 96 K C 1.830 178.096 176.600 -0.557 0.000 1.338 96 K CA -0.048 55.899 56.287 -0.568 0.000 0.935 96 K CB -0.150 31.807 32.500 -0.904 0.000 1.514 96 K HN -0.044 nan 8.250 nan 0.000 0.490 97 W N 1.286 122.517 121.300 -0.116 0.000 2.378 97 W HA -0.103 4.558 4.660 0.001 0.000 0.313 97 W C 2.014 178.356 176.519 -0.295 0.000 1.197 97 W CA 0.331 57.577 57.345 -0.165 0.000 1.304 97 W CB -0.400 28.982 29.460 -0.130 0.000 1.148 97 W HN -0.163 nan 8.180 nan 0.000 0.494 98 V N 1.078 120.918 119.914 -0.124 0.000 2.343 98 V HA -0.228 3.893 4.120 0.001 0.000 0.247 98 V C -0.643 175.301 176.094 -0.249 0.000 1.051 98 V CA 1.888 63.982 62.300 -0.343 0.000 1.036 98 V CB -2.018 29.626 31.823 -0.300 0.000 0.654 98 V HN -0.011 nan 8.190 nan 0.000 0.451 99 P HA -0.163 nan 4.420 nan 0.000 0.217 99 P C 1.679 178.921 177.300 -0.096 0.000 1.150 99 P CA 1.443 64.467 63.100 -0.126 0.000 0.832 99 P CB 0.101 31.722 31.700 -0.133 0.000 0.787 100 E N 0.093 120.234 120.200 -0.099 0.000 2.072 100 E HA -0.157 4.194 4.350 0.001 0.000 0.191 100 E C 1.903 178.493 176.600 -0.017 0.000 0.985 100 E CA 1.084 57.489 56.400 0.009 0.000 0.801 100 E CB -0.470 29.288 29.700 0.096 0.000 0.750 100 E HN 0.221 nan 8.360 nan 0.000 0.452 101 I N -1.679 118.706 120.570 -0.308 0.000 2.439 101 I HA -0.086 4.084 4.170 0.001 0.000 0.251 101 I C 2.066 177.984 176.117 -0.333 0.000 1.139 101 I CA 1.168 62.080 61.300 -0.647 0.000 1.438 101 I CB -0.472 36.817 38.000 -1.186 0.000 1.085 101 I HN -0.089 nan 8.210 nan 0.000 0.427 102 T N 0.385 114.806 114.554 -0.221 0.000 2.867 102 T HA -0.197 4.154 4.350 0.001 0.000 0.268 102 T C 1.867 176.542 174.700 -0.042 0.000 1.057 102 T CA 1.761 63.804 62.100 -0.095 0.000 1.136 102 T CB -0.644 68.184 68.868 -0.066 0.000 0.874 102 T HN 0.541 nan 8.240 nan 0.000 0.466 103 H N 0.725 119.719 119.070 -0.125 0.000 2.299 103 H HA -0.067 4.490 4.556 0.001 0.000 0.302 103 H C 2.031 177.261 175.328 -0.163 0.000 1.078 103 H CA 1.852 57.806 56.048 -0.157 0.000 1.323 103 H CB -0.203 29.426 29.762 -0.221 0.000 1.381 103 H HN 0.497 nan 8.280 nan 0.000 0.498 104 H N -1.311 117.810 119.070 0.084 0.000 2.436 104 H HA 0.118 4.674 4.556 0.001 0.000 0.294 104 H C 0.597 175.945 175.328 0.034 0.000 1.048 104 H CA 1.076 57.180 56.048 0.093 0.000 1.353 104 H CB 0.406 30.367 29.762 0.332 0.000 1.414 104 H HN 0.155 nan 8.280 nan 0.000 0.536 105 C N 2.097 121.453 119.300 0.093 0.000 3.445 105 C HA 0.167 4.627 4.460 0.001 0.000 0.213 105 C C -1.388 173.644 174.990 0.069 0.000 1.319 105 C CA -1.258 57.830 59.018 0.116 0.000 1.402 105 C CB 1.136 29.032 27.740 0.260 0.000 1.819 105 C HN 0.394 nan 8.230 nan 0.000 0.491 106 P HA -0.131 nan 4.420 nan 0.000 0.220 106 P C 0.909 178.249 177.300 0.066 0.000 1.148 106 P CA 1.504 64.623 63.100 0.031 0.000 0.803 106 P CB 0.379 32.076 31.700 -0.006 0.000 0.782 107 K N -1.072 119.372 120.400 0.073 0.000 2.361 107 K HA 0.116 4.436 4.320 0.001 0.000 0.194 107 K C 0.561 177.224 176.600 0.105 0.000 1.032 107 K CA 0.239 56.571 56.287 0.074 0.000 1.048 107 K CB -0.053 32.480 32.500 0.054 0.000 0.842 107 K HN 0.046 nan 8.250 nan 0.000 0.526 108 T N 4.526 119.173 114.554 0.156 0.000 2.814 108 T HA 0.133 4.483 4.350 0.001 0.000 0.297 108 T C -2.209 172.656 174.700 0.274 0.000 0.956 108 T CA -1.238 60.990 62.100 0.213 0.000 1.123 108 T CB 0.938 70.002 68.868 0.327 0.000 0.902 108 T HN 0.065 nan 8.240 nan 0.000 0.528 109 P HA 0.464 nan 4.420 nan 0.000 0.276 109 P C -1.005 176.471 177.300 0.294 0.000 1.244 109 P CA -0.533 62.654 63.100 0.146 0.000 0.801 109 P CB 0.565 32.280 31.700 0.025 0.000 1.006 110 F N -1.120 118.890 119.950 0.100 0.000 2.641 110 F HA 0.591 5.118 4.527 0.001 0.000 0.308 110 F C -1.789 174.048 175.800 0.063 0.000 1.105 110 F CA -1.380 56.689 58.000 0.115 0.000 0.964 110 F CB 0.799 39.878 39.000 0.131 0.000 1.294 110 F HN 0.014 nan 8.300 nan 0.000 0.442 111 L N 3.379 124.708 121.223 0.177 0.000 2.334 111 L HA 0.542 4.882 4.340 0.001 0.000 0.275 111 L C -0.747 176.266 176.870 0.239 0.000 1.036 111 L CA -1.273 53.606 54.840 0.066 0.000 0.807 111 L CB 1.713 43.748 42.059 -0.040 0.000 1.231 111 L HN 0.703 nan 8.230 nan 0.000 0.438 112 L N 3.523 124.896 121.223 0.251 0.000 2.276 112 L HA 0.461 4.802 4.340 0.001 0.000 0.286 112 L C -0.556 176.442 176.870 0.214 0.000 1.061 112 L CA 0.048 55.137 54.840 0.415 0.000 0.807 112 L CB 1.322 43.755 42.059 0.622 0.000 1.177 112 L HN 0.242 nan 8.230 nan 0.000 0.429 113 V N 4.571 124.567 119.914 0.137 0.000 2.487 113 V HA 0.731 4.851 4.120 0.001 0.000 0.298 113 V C 0.488 176.334 176.094 -0.413 0.000 1.028 113 V CA -0.490 61.702 62.300 -0.180 0.000 0.860 113 V CB 1.396 33.085 31.823 -0.222 0.000 0.991 113 V HN 0.898 nan 8.190 nan 0.000 0.427 114 G N 2.349 110.782 108.800 -0.612 0.000 2.368 114 G HA2 0.644 4.605 3.960 0.001 0.000 0.320 114 G HA3 0.644 4.605 3.960 0.001 0.000 0.320 114 G C -0.073 174.504 174.900 -0.538 0.000 1.158 114 G CA -0.156 44.334 45.100 -1.018 0.000 0.912 114 G HN 0.800 nan 8.290 nan 0.000 0.456 115 T N -0.480 113.791 114.554 -0.471 0.000 2.919 115 T HA 0.457 4.807 4.350 0.001 0.000 0.282 115 T C 0.364 174.976 174.700 -0.146 0.000 1.020 115 T CA -0.490 61.465 62.100 -0.243 0.000 0.994 115 T CB 1.298 70.055 68.868 -0.184 0.000 1.180 115 T HN 0.723 nan 8.240 nan 0.000 0.566 116 Q N -0.017 119.729 119.800 -0.090 0.000 2.453 116 Q HA -0.187 4.154 4.340 0.001 0.000 0.294 116 Q C 1.133 177.114 176.000 -0.032 0.000 1.295 116 Q CA 0.772 56.547 55.803 -0.046 0.000 0.853 116 Q CB -2.103 26.621 28.738 -0.025 0.000 1.193 116 Q HN 0.866 nan 8.270 nan 0.000 0.461 117 I N -2.096 118.449 120.570 -0.041 0.000 3.083 117 I HA -0.167 4.004 4.170 0.001 0.000 0.273 117 I C 1.671 177.783 176.117 -0.009 0.000 1.297 117 I CA 1.461 62.749 61.300 -0.019 0.000 1.452 117 I CB -0.367 37.620 38.000 -0.023 0.000 1.078 117 I HN 0.154 nan 8.210 nan 0.000 0.484 118 D N 1.572 121.965 120.400 -0.012 0.000 2.277 118 D HA -0.145 4.495 4.640 0.001 0.000 0.208 118 D C 1.860 178.159 176.300 -0.001 0.000 0.962 118 D CA 0.772 54.768 54.000 -0.007 0.000 0.865 118 D CB -0.092 40.703 40.800 -0.009 0.000 0.939 118 D HN 0.386 nan 8.370 nan 0.000 0.510 119 L N 0.415 121.638 121.223 0.001 0.000 2.509 119 L HA 0.173 4.514 4.340 0.001 0.000 0.222 119 L C 2.459 179.335 176.870 0.010 0.000 1.123 119 L CA 0.334 55.178 54.840 0.007 0.000 0.856 119 L CB -0.689 41.375 42.059 0.010 0.000 0.985 119 L HN -0.086 nan 8.230 nan 0.000 0.456 120 R N 0.229 120.735 120.500 0.011 0.000 2.152 120 R HA -0.121 4.219 4.340 0.001 0.000 0.232 120 R C 0.092 176.397 176.300 0.009 0.000 1.117 120 R CA 1.273 57.381 56.100 0.013 0.000 0.981 120 R CB 0.035 30.344 30.300 0.016 0.000 0.870 120 R HN 0.307 nan 8.270 nan 0.000 0.451 121 D N 0.060 120.464 120.400 0.007 0.000 2.889 121 D HA 0.073 4.713 4.640 0.001 0.000 0.243 121 D C -1.136 175.167 176.300 0.005 0.000 1.270 121 D CA 0.075 54.078 54.000 0.005 0.000 0.838 121 D CB 0.623 41.425 40.800 0.004 0.000 1.040 121 D HN 0.126 nan 8.370 nan 0.000 0.480 122 D N 0.063 120.467 120.400 0.007 0.000 2.620 122 D HA 0.154 4.794 4.640 0.001 0.000 0.252 122 D C -1.632 174.672 176.300 0.007 0.000 1.207 122 D CA -2.324 51.680 54.000 0.007 0.000 0.884 122 D CB 2.228 43.032 40.800 0.007 0.000 1.262 122 D HN -0.192 nan 8.370 nan 0.000 0.552 123 P HA -0.205 nan 4.420 nan 0.000 0.214 123 P C 1.159 178.464 177.300 0.008 0.000 1.163 123 P CA 1.050 64.154 63.100 0.006 0.000 0.889 123 P CB 0.261 31.964 31.700 0.005 0.000 0.790 124 S N -0.195 115.510 115.700 0.008 0.000 2.372 124 S HA -0.164 4.306 4.470 0.001 0.000 0.227 124 S C 2.140 176.747 174.600 0.012 0.000 1.044 124 S CA 2.313 60.519 58.200 0.010 0.000 1.050 124 S CB -1.554 61.652 63.200 0.010 0.000 0.901 124 S HN 0.336 nan 8.310 nan 0.000 0.447 125 T N 3.150 117.712 114.554 0.012 0.000 2.701 125 T HA 0.010 4.361 4.350 0.001 0.000 0.263 125 T C 1.870 176.579 174.700 0.015 0.000 1.040 125 T CA 1.537 63.646 62.100 0.016 0.000 1.147 125 T CB -0.581 68.297 68.868 0.017 0.000 0.865 125 T HN 0.470 nan 8.240 nan 0.000 0.426 126 I N 1.007 121.585 120.570 0.012 0.000 2.264 126 I HA -0.186 3.984 4.170 0.001 0.000 0.248 126 I C 2.471 178.594 176.117 0.010 0.000 1.111 126 I CA 1.558 62.864 61.300 0.010 0.000 1.382 126 I CB -0.729 37.275 38.000 0.007 0.000 1.060 126 I HN 0.292 nan 8.210 nan 0.000 0.418 127 E N 2.079 122.285 120.200 0.009 0.000 2.007 127 E HA -0.211 4.140 4.350 0.001 0.000 0.194 127 E C 1.601 178.208 176.600 0.011 0.000 0.999 127 E CA 1.548 57.953 56.400 0.009 0.000 0.811 127 E CB -0.147 29.558 29.700 0.008 0.000 0.762 127 E HN 0.572 nan 8.360 nan 0.000 0.450 128 K N 0.744 121.152 120.400 0.013 0.000 2.968 128 K HA 0.072 4.392 4.320 0.001 0.000 0.249 128 K C 1.002 177.613 176.600 0.018 0.000 1.062 128 K CA 0.282 56.578 56.287 0.015 0.000 1.215 128 K CB 0.279 32.788 32.500 0.016 0.000 1.097 128 K HN 0.151 nan 8.250 nan 0.000 0.462 129 L N -0.955 120.278 121.223 0.017 0.000 2.966 129 L HA 0.209 4.550 4.340 0.001 0.000 0.262 129 L C 1.700 178.579 176.870 0.015 0.000 1.068 129 L CA 0.331 55.182 54.840 0.019 0.000 1.004 129 L CB 0.215 42.286 42.059 0.020 0.000 1.629 129 L HN 0.353 nan 8.230 nan 0.000 0.542 130 A N 0.045 122.872 122.820 0.011 0.000 2.248 130 A HA -0.157 4.163 4.320 0.001 0.000 0.210 130 A C 1.860 179.449 177.584 0.009 0.000 1.174 130 A CA 1.235 53.277 52.037 0.008 0.000 0.750 130 A CB -0.191 18.813 19.000 0.007 0.000 0.780 130 A HN 0.266 nan 8.150 nan 0.000 0.478 131 K N 0.467 120.874 120.400 0.011 0.000 1.974 131 K HA -0.042 4.279 4.320 0.001 0.000 0.211 131 K C 0.669 177.275 176.600 0.010 0.000 1.039 131 K CA 1.459 57.753 56.287 0.010 0.000 0.947 131 K CB -0.184 32.323 32.500 0.012 0.000 0.735 131 K HN 0.396 nan 8.250 nan 0.000 0.441 132 N N 1.746 120.454 118.700 0.013 0.000 2.585 132 N HA -0.017 4.724 4.740 0.001 0.000 0.213 132 N C -1.010 174.506 175.510 0.011 0.000 1.385 132 N CA 0.419 53.477 53.050 0.012 0.000 0.871 132 N CB 0.184 38.680 38.487 0.016 0.000 1.154 132 N HN 0.121 nan 8.380 nan 0.000 0.474 133 K N 0.076 120.482 120.400 0.009 0.000 3.244 133 K HA -0.214 4.107 4.320 0.001 0.000 0.270 133 K C -0.862 175.743 176.600 0.008 0.000 1.016 133 K CA 0.733 57.024 56.287 0.007 0.000 0.754 133 K CB -1.492 31.011 32.500 0.005 0.000 1.326 133 K HN 0.565 nan 8.250 nan 0.000 0.465 134 Q N -0.036 119.769 119.800 0.009 0.000 2.423 134 Q HA 0.505 4.846 4.340 0.001 0.000 0.278 134 Q C -0.483 175.520 176.000 0.006 0.000 1.097 134 Q CA -1.068 54.741 55.803 0.010 0.000 0.809 134 Q CB 2.672 31.421 28.738 0.019 0.000 1.391 134 Q HN -0.048 nan 8.270 nan 0.000 0.428 135 K N 1.555 121.955 120.400 -0.001 0.000 2.435 135 K HA 0.523 4.843 4.320 0.001 0.000 0.251 135 K C -2.570 174.022 176.600 -0.012 0.000 0.954 135 K CA -1.921 54.362 56.287 -0.006 0.000 0.820 135 K CB 2.020 34.512 32.500 -0.014 0.000 1.292 135 K HN 0.474 nan 8.250 nan 0.000 0.436 136 P HA 0.087 nan 4.420 nan 0.000 0.269 136 P C -0.257 177.015 177.300 -0.046 0.000 1.217 136 P CA -0.297 62.800 63.100 -0.005 0.000 0.783 136 P CB 0.372 32.077 31.700 0.008 0.000 0.898 137 I N 1.067 121.599 120.570 -0.063 0.000 2.472 137 I HA 0.199 4.369 4.170 0.001 0.000 0.290 137 I C 1.320 177.370 176.117 -0.113 0.000 1.016 137 I CA 0.318 61.503 61.300 -0.192 0.000 1.348 137 I CB 0.524 38.278 38.000 -0.409 0.000 1.417 137 I HN 0.375 nan 8.210 nan 0.000 0.521 138 T N 2.379 116.835 114.554 -0.163 0.000 2.943 138 T HA 0.445 4.796 4.350 0.001 0.000 0.284 138 T C -2.115 172.518 174.700 -0.112 0.000 1.015 138 T CA -1.886 60.160 62.100 -0.090 0.000 1.042 138 T CB 1.577 70.398 68.868 -0.078 0.000 1.055 138 T HN 0.290 nan 8.240 nan 0.000 0.500 139 P HA -0.083 nan 4.420 nan 0.000 0.216 139 P C 1.163 178.381 177.300 -0.136 0.000 1.150 139 P CA 1.018 64.106 63.100 -0.021 0.000 0.837 139 P CB 0.114 31.875 31.700 0.100 0.000 0.786 140 E N -0.735 119.413 120.200 -0.088 0.000 2.017 140 E HA -0.171 4.180 4.350 0.001 0.000 0.193 140 E C 2.105 178.634 176.600 -0.119 0.000 0.997 140 E CA 2.159 58.511 56.400 -0.081 0.000 0.804 140 E CB -1.841 27.827 29.700 -0.053 0.000 0.757 140 E HN 0.348 nan 8.360 nan 0.000 0.448 141 T N -1.063 113.403 114.554 -0.147 0.000 2.881 141 T HA -0.072 4.279 4.350 0.001 0.000 0.270 141 T C 1.988 176.578 174.700 -0.184 0.000 1.068 141 T CA 1.250 63.259 62.100 -0.152 0.000 1.131 141 T CB -0.356 68.382 68.868 -0.217 0.000 0.871 141 T HN 0.182 nan 8.240 nan 0.000 0.479 142 A N 1.774 124.385 122.820 -0.347 0.000 1.897 142 A HA 0.009 4.329 4.320 0.001 0.000 0.215 142 A C 2.280 179.607 177.584 -0.428 0.000 1.181 142 A CA 1.510 53.253 52.037 -0.490 0.000 0.620 142 A CB -0.657 17.782 19.000 -0.935 0.000 0.821 142 A HN 0.553 nan 8.150 nan 0.000 0.443 143 E N -0.377 119.602 120.200 -0.368 0.000 2.106 143 E HA -0.138 4.212 4.350 0.001 0.000 0.192 143 E C 2.014 178.587 176.600 -0.045 0.000 0.984 143 E CA 1.263 57.574 56.400 -0.148 0.000 0.806 143 E CB -0.091 29.577 29.700 -0.053 0.000 0.750 143 E HN 0.631 nan 8.360 nan 0.000 0.458 144 K N 0.359 120.734 120.400 -0.042 0.000 2.103 144 K HA -0.180 4.140 4.320 0.001 0.000 0.207 144 K C 1.986 178.595 176.600 0.014 0.000 1.048 144 K CA 0.954 57.237 56.287 -0.006 0.000 0.930 144 K CB -0.053 32.444 32.500 -0.005 0.000 0.716 144 K HN 0.086 nan 8.250 nan 0.000 0.444 145 L N 0.414 121.660 121.223 0.038 0.000 2.131 145 L HA 0.042 4.383 4.340 0.001 0.000 0.206 145 L C 2.109 179.010 176.870 0.051 0.000 1.087 145 L CA 1.619 56.475 54.840 0.026 0.000 0.767 145 L CB -0.393 41.668 42.059 0.003 0.000 0.917 145 L HN 0.177 nan 8.230 nan 0.000 0.441 146 A N -0.477 122.391 122.820 0.080 0.000 1.933 146 A HA -0.230 4.091 4.320 0.001 0.000 0.218 146 A C 2.484 180.113 177.584 0.076 0.000 1.175 146 A CA 1.787 53.905 52.037 0.134 0.000 0.628 146 A CB -0.541 18.561 19.000 0.170 0.000 0.814 146 A HN 0.467 nan 8.150 nan 0.000 0.444 147 R N -0.426 120.100 120.500 0.043 0.000 2.064 147 R HA -0.125 4.215 4.340 0.001 0.000 0.228 147 R C 1.710 178.026 176.300 0.027 0.000 1.144 147 R CA 1.583 57.697 56.100 0.023 0.000 0.932 147 R CB -0.399 29.909 30.300 0.013 0.000 0.833 147 R HN 0.428 nan 8.270 nan 0.000 0.429 148 D N 0.624 121.038 120.400 0.022 0.000 2.191 148 D HA -0.198 4.442 4.640 0.001 0.000 0.195 148 D C 1.588 177.909 176.300 0.035 0.000 1.003 148 D CA 1.321 55.331 54.000 0.016 0.000 0.867 148 D CB -0.063 40.735 40.800 -0.003 0.000 0.926 148 D HN 0.309 nan 8.370 nan 0.000 0.450 149 L N -0.720 120.547 121.223 0.074 0.000 2.592 149 L HA 0.112 4.453 4.340 0.001 0.000 0.227 149 L C 0.202 177.219 176.870 0.244 0.000 1.127 149 L CA -0.113 54.815 54.840 0.146 0.000 0.884 149 L CB 0.055 42.219 42.059 0.174 0.000 1.065 149 L HN -0.131 nan 8.230 nan 0.000 0.457 150 K N -0.874 119.594 120.400 0.114 0.000 3.339 150 K HA -0.164 4.156 4.320 0.001 0.000 0.299 150 K C 0.342 176.820 176.600 -0.204 0.000 1.270 150 K CA 0.818 57.120 56.287 0.026 0.000 0.875 150 K CB -2.088 30.459 32.500 0.077 0.000 1.298 150 K HN 0.378 nan 8.250 nan 0.000 0.485 151 A N 0.060 122.716 122.820 -0.274 0.000 2.445 151 A HA 0.326 4.646 4.320 0.001 0.000 0.242 151 A C 1.741 179.038 177.584 -0.478 0.000 1.075 151 A CA 0.126 51.651 52.037 -0.854 0.000 0.777 151 A CB 0.491 19.354 19.000 -0.227 0.000 1.013 151 A HN 0.048 nan 8.150 nan 0.000 0.493 152 V N 1.653 121.255 119.914 -0.520 0.000 2.220 152 V HA -0.106 4.015 4.120 0.001 0.000 0.246 152 V C 1.368 177.380 176.094 -0.138 0.000 1.049 152 V CA 2.575 64.724 62.300 -0.251 0.000 1.003 152 V CB -0.592 31.111 31.823 -0.199 0.000 0.634 152 V HN 0.967 nan 8.190 nan 0.000 0.444 153 K N -2.354 117.983 120.400 -0.105 0.000 2.250 153 K HA 0.376 4.697 4.320 0.001 0.000 0.261 153 K C -1.926 174.723 176.600 0.081 0.000 1.047 153 K CA -0.761 55.520 56.287 -0.011 0.000 0.884 153 K CB 2.044 34.524 32.500 -0.033 0.000 1.476 153 K HN 0.007 nan 8.250 nan 0.000 0.445 154 Y N 1.077 121.379 120.300 0.002 0.000 2.396 154 Y HA 0.489 5.040 4.550 0.001 0.000 0.332 154 Y C -1.587 174.325 175.900 0.020 0.000 1.034 154 Y CA -0.582 57.548 58.100 0.050 0.000 1.057 154 Y CB 1.535 40.053 38.460 0.097 0.000 1.220 154 Y HN 0.372 nan 8.280 nan 0.000 0.440 155 V N 2.461 121.845 119.914 -0.883 0.000 3.159 155 V HA 0.871 4.991 4.120 0.001 0.000 0.308 155 V C -1.362 174.238 176.094 -0.823 0.000 1.190 155 V CA -0.959 60.935 62.300 -0.678 0.000 1.037 155 V CB 1.966 33.574 31.823 -0.358 0.000 1.060 155 V HN 0.902 nan 8.190 nan 0.000 0.437 156 E N 0.981 120.893 120.200 -0.480 0.000 2.429 156 E HA 0.884 5.235 4.350 0.001 0.000 0.276 156 E C -0.786 175.685 176.600 -0.215 0.000 0.953 156 E CA -0.560 55.633 56.400 -0.345 0.000 0.787 156 E CB 2.301 31.881 29.700 -0.200 0.000 1.307 156 E HN 1.634 nan 8.360 nan 0.000 0.458 157 C N -0.884 118.309 119.300 -0.178 0.000 3.260 157 C HA 0.876 5.336 4.460 0.001 0.000 0.366 157 C C -1.241 173.694 174.990 -0.091 0.000 1.537 157 C CA -0.436 58.512 59.018 -0.116 0.000 1.160 157 C CB 1.099 28.770 27.740 -0.116 0.000 1.760 157 C HN 0.751 nan 8.230 nan 0.000 0.432 158 S N -0.474 115.193 115.700 -0.055 0.000 2.776 158 S HA 0.635 5.106 4.470 0.001 0.000 0.284 158 S C 0.573 175.159 174.600 -0.022 0.000 1.160 158 S CA 0.424 58.600 58.200 -0.041 0.000 1.051 158 S CB 1.287 64.471 63.200 -0.028 0.000 1.037 158 S HN 2.156 nan 8.310 nan 0.000 0.485 159 A N 5.136 127.941 122.820 -0.025 0.000 1.972 159 A HA 0.010 4.330 4.320 0.001 0.000 0.219 159 A C 1.954 179.533 177.584 -0.009 0.000 1.169 159 A CA 1.187 53.219 52.037 -0.009 0.000 0.635 159 A CB -0.551 18.435 19.000 -0.022 0.000 0.810 159 A HN 0.756 nan 8.150 nan 0.000 0.446 160 L N 0.546 121.759 121.223 -0.016 0.000 1.961 160 L HA -0.121 4.220 4.340 0.001 0.000 0.210 160 L C 2.735 179.599 176.870 -0.009 0.000 1.072 160 L CA 3.076 57.908 54.840 -0.014 0.000 0.749 160 L CB -1.589 40.462 42.059 -0.014 0.000 0.889 160 L HN 0.591 nan 8.230 nan 0.000 0.432 161 T N -3.977 110.573 114.554 -0.008 0.000 3.067 161 T HA -0.035 4.315 4.350 0.001 0.000 0.261 161 T C 1.140 175.840 174.700 0.001 0.000 1.110 161 T CA 0.670 62.767 62.100 -0.005 0.000 1.113 161 T CB -0.010 68.854 68.868 -0.005 0.000 0.917 161 T HN 0.527 nan 8.240 nan 0.000 0.499 162 Q N -0.496 119.307 119.800 0.005 0.000 2.374 162 Q HA -0.170 4.171 4.340 0.001 0.000 0.218 162 Q C 0.032 176.045 176.000 0.021 0.000 0.691 162 Q CA 0.863 56.679 55.803 0.021 0.000 1.340 162 Q CB -1.506 27.246 28.738 0.022 0.000 1.498 162 Q HN 0.666 nan 8.270 nan 0.000 0.739 163 K N 0.394 120.797 120.400 0.005 0.000 2.416 163 K HA 0.201 4.522 4.320 0.001 0.000 0.283 163 K C 1.219 177.813 176.600 -0.010 0.000 1.037 163 K CA 1.200 57.487 56.287 -0.001 0.000 0.995 163 K CB 0.135 32.630 32.500 -0.007 0.000 0.938 163 K HN 0.348 nan 8.250 nan 0.000 0.475 164 G N 3.634 112.430 108.800 -0.006 0.000 2.189 164 G HA2 -0.312 3.648 3.960 0.001 0.000 0.267 164 G HA3 -0.312 3.648 3.960 0.001 0.000 0.267 164 G C 0.701 175.589 174.900 -0.020 0.000 0.975 164 G CA 0.517 45.601 45.100 -0.026 0.000 0.644 164 G HN 0.648 nan 8.290 nan 0.000 0.537 165 L N 0.242 121.484 121.223 0.032 0.000 1.943 165 L HA -0.064 4.276 4.340 0.001 0.000 0.215 165 L C 2.910 179.894 176.870 0.190 0.000 1.074 165 L CA 2.659 57.562 54.840 0.104 0.000 0.759 165 L CB -0.449 41.713 42.059 0.171 0.000 0.888 165 L HN 0.442 nan 8.230 nan 0.000 0.433 166 K N 0.018 120.558 120.400 0.233 0.000 2.127 166 K HA -0.305 4.015 4.320 0.001 0.000 0.208 166 K C 1.784 178.484 176.600 0.166 0.000 1.047 166 K CA 2.296 58.758 56.287 0.292 0.000 0.927 166 K CB -0.219 32.407 32.500 0.209 0.000 0.716 166 K HN 0.261 nan 8.250 nan 0.000 0.450 167 N N 0.075 118.813 118.700 0.064 0.000 2.120 167 N HA -0.140 4.601 4.740 0.001 0.000 0.188 167 N C 1.583 177.046 175.510 -0.078 0.000 1.024 167 N CA 1.353 54.402 53.050 -0.003 0.000 0.852 167 N CB -0.014 38.456 38.487 -0.028 0.000 1.003 167 N HN 0.043 nan 8.380 nan 0.000 0.424 168 V N 0.024 119.841 119.914 -0.162 0.000 2.282 168 V HA -0.259 3.862 4.120 0.001 0.000 0.249 168 V C 1.689 177.515 176.094 -0.447 0.000 1.057 168 V CA 1.780 63.859 62.300 -0.368 0.000 1.032 168 V CB -0.777 30.703 31.823 -0.573 0.000 0.645 168 V HN 0.291 nan 8.190 nan 0.000 0.447 169 F N 0.006 119.793 119.950 -0.271 0.000 2.325 169 F HA -0.061 4.466 4.527 0.001 0.000 0.299 169 F C 2.245 177.960 175.800 -0.141 0.000 1.090 169 F CA 1.170 58.991 58.000 -0.298 0.000 1.392 169 F CB -0.497 38.110 39.000 -0.656 0.000 1.053 169 F HN 0.196 nan 8.300 nan 0.000 0.521 170 D N 0.214 120.649 120.400 0.058 0.000 2.117 170 D HA -0.126 4.515 4.640 0.001 0.000 0.198 170 D C 2.096 178.380 176.300 -0.026 0.000 0.982 170 D CA 1.062 55.085 54.000 0.037 0.000 0.828 170 D CB -0.241 40.583 40.800 0.039 0.000 0.967 170 D HN 0.260 nan 8.370 nan 0.000 0.464 171 E N 0.865 121.027 120.200 -0.063 0.000 2.150 171 E HA -0.073 4.277 4.350 0.001 0.000 0.193 171 E C 2.097 178.642 176.600 -0.092 0.000 0.985 171 E CA 0.564 56.913 56.400 -0.084 0.000 0.814 171 E CB -0.175 29.460 29.700 -0.107 0.000 0.752 171 E HN 0.190 nan 8.360 nan 0.000 0.466 172 A N 1.525 124.280 122.820 -0.107 0.000 1.877 172 A HA -0.164 4.157 4.320 0.001 0.000 0.216 172 A C 2.334 179.885 177.584 -0.055 0.000 1.186 172 A CA 1.167 53.152 52.037 -0.086 0.000 0.620 172 A CB -0.672 18.269 19.000 -0.099 0.000 0.822 172 A HN 0.153 nan 8.150 nan 0.000 0.443 173 I N -0.999 119.543 120.570 -0.048 0.000 2.142 173 I HA -0.234 3.937 4.170 0.001 0.000 0.240 173 I C 2.372 178.399 176.117 -0.151 0.000 1.078 173 I CA 0.923 62.166 61.300 -0.096 0.000 1.343 173 I CB -0.366 37.567 38.000 -0.111 0.000 1.046 173 I HN 0.237 nan 8.210 nan 0.000 0.405 174 L N 1.027 122.174 121.223 -0.126 0.000 1.990 174 L HA -0.254 4.087 4.340 0.001 0.000 0.213 174 L C 2.702 179.516 176.870 -0.094 0.000 1.072 174 L CA 2.346 57.116 54.840 -0.117 0.000 0.755 174 L CB -1.246 40.765 42.059 -0.080 0.000 0.889 174 L HN 0.248 nan 8.230 nan 0.000 0.432 175 A N -1.190 121.583 122.820 -0.077 0.000 1.940 175 A HA -0.156 4.165 4.320 0.001 0.000 0.219 175 A C 2.412 179.967 177.584 -0.048 0.000 1.176 175 A CA 1.881 53.882 52.037 -0.061 0.000 0.631 175 A CB -0.905 18.060 19.000 -0.058 0.000 0.814 175 A HN 0.454 nan 8.150 nan 0.000 0.446 176 A N -0.484 122.305 122.820 -0.053 0.000 2.015 176 A HA 0.173 4.493 4.320 0.001 0.000 0.219 176 A C 1.250 178.808 177.584 -0.044 0.000 1.163 176 A CA 0.528 52.542 52.037 -0.037 0.000 0.646 176 A CB -0.480 18.500 19.000 -0.032 0.000 0.806 176 A HN 0.433 nan 8.150 nan 0.000 0.448 177 L N 1.152 122.325 121.223 -0.083 0.000 2.376 177 L HA 0.197 4.538 4.340 0.001 0.000 0.250 177 L C -0.077 176.773 176.870 -0.034 0.000 1.335 177 L CA -0.171 54.623 54.840 -0.076 0.000 1.214 177 L CB -0.616 41.350 42.059 -0.155 0.000 1.395 177 L HN 0.296 nan 8.230 nan 0.000 0.424 178 E N 0.000 120.193 120.200 -0.012 0.000 2.725 178 E HA 0.000 4.350 4.350 0.001 0.000 0.291 178 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 178 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 178 E HN 0.000 nan 8.360 nan 0.000 0.440