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 2p79_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TLWNREGRLL GWTDLPLTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DLLRARRTAE LAGFSPRLYP ELREIHFGAL EGAMWETLDP RYKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF LEGLKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLAL D 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.369 176.300 0.115 0.000 1.140 1 M CA 0.000 55.358 55.300 0.097 0.000 0.988 1 M CB 0.000 32.670 32.600 0.116 0.000 1.302 2 E N 4.675 124.938 120.200 0.106 0.000 2.351 2 E HA 0.464 4.811 4.350 -0.006 0.000 0.266 2 E C -1.532 175.163 176.600 0.159 0.000 1.031 2 E CA 0.144 56.615 56.400 0.118 0.000 0.911 2 E CB 0.526 30.327 29.700 0.169 0.000 0.986 2 E HN 0.721 nan 8.360 nan 0.000 0.446 3 L N 5.190 126.471 121.223 0.096 0.000 2.410 3 L HA 0.421 4.758 4.340 -0.006 0.000 0.270 3 L C -1.190 175.700 176.870 0.033 0.000 0.983 3 L CA -0.988 53.919 54.840 0.111 0.000 0.822 3 L CB 1.329 43.403 42.059 0.024 0.000 1.285 3 L HN 0.597 nan 8.230 nan 0.000 0.409 4 W N 4.379 125.642 121.300 -0.062 0.000 2.314 4 W HA 0.580 5.239 4.660 -0.003 0.000 0.310 4 W C -0.864 175.546 176.519 -0.182 0.000 1.075 4 W CA -0.307 56.972 57.345 -0.110 0.000 1.253 4 W CB 1.189 30.573 29.460 -0.126 0.000 1.238 4 W HN 0.144 nan 8.180 nan 0.000 0.440 5 L N 4.323 125.526 121.223 -0.034 0.000 2.282 5 L HA 0.560 4.897 4.340 -0.006 0.000 0.288 5 L C -0.175 176.624 176.870 -0.117 0.000 1.033 5 L CA -0.732 54.049 54.840 -0.097 0.000 0.807 5 L CB 1.171 43.176 42.059 -0.090 0.000 1.209 5 L HN 0.051 nan 8.230 nan 0.000 0.423 6 V N 3.495 123.283 119.914 -0.210 0.000 2.417 6 V HA 0.469 4.585 4.120 -0.006 0.000 0.291 6 V C 0.121 176.161 176.094 -0.089 0.000 1.024 6 V CA -0.809 61.385 62.300 -0.177 0.000 0.861 6 V CB 1.661 33.255 31.823 -0.382 0.000 0.985 6 V HN 0.681 nan 8.190 nan 0.000 0.436 7 R N 3.503 123.964 120.500 -0.066 0.000 2.265 7 R HA 0.332 4.668 4.340 -0.006 0.000 0.314 7 R C 0.254 176.492 176.300 -0.103 0.000 1.053 7 R CA -0.582 55.444 56.100 -0.122 0.000 0.931 7 R CB 0.467 30.687 30.300 -0.134 0.000 1.024 7 R HN 0.992 nan 8.270 nan 0.000 0.457 8 H N 1.859 120.925 119.070 -0.006 0.000 2.913 8 H HA 0.185 4.737 4.556 -0.006 0.000 0.365 8 H C 0.555 175.908 175.328 0.042 0.000 1.155 8 H CA 0.033 56.092 56.048 0.019 0.000 1.417 8 H CB 0.255 29.985 29.762 -0.052 0.000 1.386 8 H HN 0.733 nan 8.280 nan 0.000 0.614 9 G N 0.613 109.562 108.800 0.249 0.000 2.699 9 G HA2 0.179 4.136 3.960 -0.006 0.000 0.246 9 G HA3 0.179 4.136 3.960 -0.006 0.000 0.246 9 G C -0.520 174.537 174.900 0.262 0.000 1.219 9 G CA -0.357 44.849 45.100 0.178 0.000 0.866 9 G HN 0.971 nan 8.290 nan 0.000 0.572 10 E N -1.119 119.175 120.200 0.157 0.000 2.404 10 E HA 0.412 4.758 4.350 -0.006 0.000 0.261 10 E C 0.404 177.091 176.600 0.145 0.000 1.074 10 E CA -0.172 56.324 56.400 0.160 0.000 0.917 10 E CB 0.566 30.328 29.700 0.103 0.000 0.965 10 E HN 0.502 nan 8.360 nan 0.000 0.433 11 T N -0.891 113.754 114.554 0.152 0.000 2.883 11 T HA 0.294 4.641 4.350 -0.006 0.000 0.284 11 T C 1.051 175.817 174.700 0.110 0.000 1.041 11 T CA -0.977 61.173 62.100 0.084 0.000 1.007 11 T CB 0.535 69.425 68.868 0.037 0.000 1.220 11 T HN 0.478 nan 8.240 nan 0.000 0.552 12 L N -0.988 120.281 121.223 0.078 0.000 2.131 12 L HA 0.007 4.343 4.340 -0.006 0.000 0.210 12 L C 2.145 179.210 176.870 0.325 0.000 1.092 12 L CA 1.178 56.112 54.840 0.156 0.000 0.759 12 L CB -0.412 41.724 42.059 0.128 0.000 0.903 12 L HN 0.657 nan 8.230 nan 0.000 0.435 13 W N 0.278 121.613 121.300 0.059 0.000 2.699 13 W HA -0.084 4.573 4.660 -0.005 0.000 0.249 13 W C 2.307 178.859 176.519 0.056 0.000 1.280 13 W CA 0.540 57.919 57.345 0.057 0.000 1.345 13 W CB -1.107 28.392 29.460 0.065 0.000 1.128 13 W HN 0.299 nan 8.180 nan 0.000 0.642 14 N N 1.346 120.206 118.700 0.268 0.000 2.080 14 N HA -0.187 4.550 4.740 -0.006 0.000 0.189 14 N C 2.066 177.640 175.510 0.107 0.000 1.036 14 N CA 2.313 55.461 53.050 0.164 0.000 0.846 14 N CB -0.292 38.277 38.487 0.136 0.000 1.015 14 N HN 0.199 nan 8.380 nan 0.000 0.423 15 R N 0.198 120.763 120.500 0.108 0.000 2.115 15 R HA 0.008 4.344 4.340 -0.006 0.000 0.230 15 R C 1.459 177.796 176.300 0.062 0.000 1.111 15 R CA 1.430 57.574 56.100 0.073 0.000 0.976 15 R CB -0.505 29.838 30.300 0.073 0.000 0.870 15 R HN 0.355 nan 8.270 nan 0.000 0.445 16 E N 0.494 120.745 120.200 0.085 0.000 2.358 16 E HA 0.018 4.364 4.350 -0.006 0.000 0.195 16 E C 0.534 177.124 176.600 -0.017 0.000 1.010 16 E CA 0.464 56.883 56.400 0.033 0.000 0.856 16 E CB 0.131 29.849 29.700 0.032 0.000 0.795 16 E HN 0.676 nan 8.360 nan 0.000 0.504 17 G N 2.180 110.984 108.800 0.006 0.000 2.256 17 G HA2 -0.312 3.645 3.960 -0.006 0.000 0.272 17 G HA3 -0.312 3.645 3.960 -0.006 0.000 0.272 17 G C -0.207 174.659 174.900 -0.056 0.000 1.076 17 G CA 0.193 45.290 45.100 -0.005 0.000 0.882 17 G HN 0.104 nan 8.290 nan 0.000 0.497 18 R N -0.865 119.543 120.500 -0.154 0.000 2.532 18 R HA 0.564 4.901 4.340 -0.006 0.000 0.295 18 R C 0.803 176.983 176.300 -0.199 0.000 0.968 18 R CA -1.011 54.870 56.100 -0.365 0.000 0.916 18 R CB 1.211 30.889 30.300 -1.037 0.000 1.124 18 R HN 0.219 nan 8.270 nan 0.000 0.463 19 L N 3.851 124.896 121.223 -0.297 0.000 2.562 19 L HA 0.027 4.364 4.340 -0.006 0.000 0.271 19 L C -0.321 176.537 176.870 -0.020 0.000 1.167 19 L CA -0.047 54.541 54.840 -0.420 0.000 0.917 19 L CB 0.069 41.527 42.059 -1.002 0.000 1.187 19 L HN 0.288 nan 8.230 nan 0.000 0.482 20 L N 4.496 125.903 121.223 0.308 0.000 2.295 20 L HA 0.556 4.893 4.340 -0.006 0.000 0.281 20 L C 0.353 177.603 176.870 0.632 0.000 1.018 20 L CA 0.331 55.523 54.840 0.586 0.000 0.841 20 L CB 1.044 43.427 42.059 0.541 0.000 1.218 20 L HN 0.521 nan 8.230 nan 0.000 0.424 21 G N 3.108 112.300 108.800 0.654 0.000 2.727 21 G HA2 0.034 3.991 3.960 -0.006 0.000 0.212 21 G HA3 0.034 3.991 3.960 -0.006 0.000 0.212 21 G C -0.083 175.065 174.900 0.414 0.000 2.076 21 G CA 0.019 45.395 45.100 0.460 0.000 0.744 21 G HN 0.589 nan 8.290 nan 0.000 0.775 22 W N 2.137 123.480 121.300 0.072 0.000 3.256 22 W HA 0.373 5.030 4.660 -0.005 0.000 0.269 22 W C 0.607 177.110 176.519 -0.027 0.000 1.310 22 W CA -0.740 56.569 57.345 -0.061 0.000 1.673 22 W CB -0.924 28.399 29.460 -0.229 0.000 1.115 22 W HN -0.042 nan 8.180 nan 0.000 0.686 23 T N 1.381 116.085 114.554 0.249 0.000 2.829 23 T HA -0.084 4.263 4.350 -0.006 0.000 0.293 23 T C -0.069 174.615 174.700 -0.027 0.000 0.970 23 T CA 0.273 62.428 62.100 0.092 0.000 1.168 23 T CB 0.476 69.375 68.868 0.052 0.000 0.911 23 T HN -0.157 nan 8.240 nan 0.000 0.535 24 D N 4.421 124.786 120.400 -0.057 0.000 2.608 24 D HA 0.188 4.825 4.640 -0.006 0.000 0.224 24 D C 0.042 176.254 176.300 -0.147 0.000 1.123 24 D CA -0.104 53.841 54.000 -0.091 0.000 1.030 24 D CB -0.354 40.401 40.800 -0.075 0.000 1.093 24 D HN 0.426 nan 8.370 nan 0.000 0.497 25 L N 2.792 123.890 121.223 -0.209 0.000 2.418 25 L HA 0.441 4.778 4.340 -0.006 0.000 0.265 25 L C -1.707 175.060 176.870 -0.172 0.000 1.143 25 L CA -1.654 53.036 54.840 -0.251 0.000 0.809 25 L CB 0.958 42.784 42.059 -0.387 0.000 1.124 25 L HN 0.204 nan 8.230 nan 0.000 0.456 26 P HA 0.288 nan 4.420 nan 0.000 0.281 26 P C -0.825 176.428 177.300 -0.079 0.000 1.264 26 P CA -0.677 62.363 63.100 -0.100 0.000 0.824 26 P CB 1.259 32.912 31.700 -0.078 0.000 1.092 27 L N 0.588 121.780 121.223 -0.053 0.000 2.464 27 L HA 0.233 4.569 4.340 -0.006 0.000 0.264 27 L C 1.642 178.510 176.870 -0.004 0.000 1.199 27 L CA -0.094 54.738 54.840 -0.014 0.000 0.818 27 L CB 0.043 42.102 42.059 0.001 0.000 1.102 27 L HN 0.509 nan 8.230 nan 0.000 0.473 28 T N -1.721 112.845 114.554 0.020 0.000 2.849 28 T HA 0.418 4.765 4.350 -0.006 0.000 0.276 28 T C 1.076 175.788 174.700 0.020 0.000 0.971 28 T CA -0.201 61.911 62.100 0.021 0.000 0.949 28 T CB 1.356 70.246 68.868 0.037 0.000 1.093 28 T HN 0.610 nan 8.240 nan 0.000 0.545 29 A N 0.149 122.980 122.820 0.019 0.000 1.883 29 A HA -0.084 4.233 4.320 -0.006 0.000 0.217 29 A C 2.259 179.857 177.584 0.023 0.000 1.186 29 A CA 2.083 54.130 52.037 0.017 0.000 0.624 29 A CB -1.279 17.730 19.000 0.015 0.000 0.822 29 A HN 0.949 nan 8.150 nan 0.000 0.444 30 E N 0.090 120.307 120.200 0.029 0.000 2.106 30 E HA -0.039 4.308 4.350 -0.006 0.000 0.192 30 E C 1.968 178.592 176.600 0.041 0.000 0.984 30 E CA 1.460 57.880 56.400 0.033 0.000 0.806 30 E CB -0.840 28.881 29.700 0.036 0.000 0.750 30 E HN 0.409 nan 8.360 nan 0.000 0.458 31 G N 0.508 109.336 108.800 0.047 0.000 2.418 31 G HA2 -0.278 3.679 3.960 -0.006 0.000 0.217 31 G HA3 -0.278 3.679 3.960 -0.006 0.000 0.217 31 G C 1.416 176.347 174.900 0.052 0.000 1.158 31 G CA 0.832 45.969 45.100 0.061 0.000 0.771 31 G HN 0.346 nan 8.290 nan 0.000 0.545 32 E N 0.544 120.764 120.200 0.034 0.000 2.150 32 E HA -0.009 4.337 4.350 -0.006 0.000 0.193 32 E C 2.922 179.539 176.600 0.029 0.000 0.985 32 E CA 0.630 57.045 56.400 0.024 0.000 0.814 32 E CB -0.139 29.567 29.700 0.011 0.000 0.752 32 E HN 0.420 nan 8.360 nan 0.000 0.466 33 A N 1.383 124.221 122.820 0.030 0.000 1.933 33 A HA -0.242 4.075 4.320 -0.006 0.000 0.218 33 A C 2.057 179.665 177.584 0.040 0.000 1.175 33 A CA 1.308 53.363 52.037 0.030 0.000 0.628 33 A CB -0.386 18.631 19.000 0.027 0.000 0.814 33 A HN 0.163 nan 8.150 nan 0.000 0.444 34 Q N -0.658 119.171 119.800 0.048 0.000 2.084 34 Q HA -0.084 4.253 4.340 -0.006 0.000 0.202 34 Q C 2.426 178.470 176.000 0.073 0.000 0.978 34 Q CA 1.356 57.194 55.803 0.058 0.000 0.844 34 Q CB -0.380 28.395 28.738 0.061 0.000 0.898 34 Q HN 0.690 nan 8.270 nan 0.000 0.426 35 A N 1.355 124.219 122.820 0.074 0.000 1.877 35 A HA -0.196 4.121 4.320 -0.006 0.000 0.216 35 A C 1.994 179.628 177.584 0.082 0.000 1.186 35 A CA 1.221 53.311 52.037 0.088 0.000 0.620 35 A CB -0.390 18.646 19.000 0.059 0.000 0.822 35 A HN 0.205 nan 8.150 nan 0.000 0.443 36 R N -0.584 119.949 120.500 0.055 0.000 2.091 36 R HA -0.107 4.230 4.340 -0.006 0.000 0.238 36 R C 2.267 178.600 176.300 0.055 0.000 1.136 36 R CA 1.414 57.541 56.100 0.045 0.000 0.959 36 R CB -0.402 29.914 30.300 0.028 0.000 0.856 36 R HN 0.490 nan 8.270 nan 0.000 0.437 37 R N 0.725 121.260 120.500 0.057 0.000 2.152 37 R HA -0.050 4.286 4.340 -0.006 0.000 0.232 37 R C 2.260 178.606 176.300 0.077 0.000 1.117 37 R CA 0.858 56.993 56.100 0.058 0.000 0.981 37 R CB -0.265 30.067 30.300 0.053 0.000 0.870 37 R HN 0.246 nan 8.270 nan 0.000 0.451 38 L N 0.686 121.973 121.223 0.105 0.000 2.291 38 L HA -0.062 4.275 4.340 -0.006 0.000 0.214 38 L C 1.138 178.102 176.870 0.156 0.000 1.120 38 L CA 0.645 55.571 54.840 0.143 0.000 0.799 38 L CB -0.242 41.936 42.059 0.199 0.000 0.925 38 L HN 0.044 nan 8.230 nan 0.000 0.446 39 K N 0.486 120.964 120.400 0.130 0.000 2.447 39 K HA 0.143 4.459 4.320 -0.006 0.000 0.281 39 K C 1.023 177.655 176.600 0.053 0.000 1.031 39 K CA 0.845 57.191 56.287 0.098 0.000 1.019 39 K CB 0.306 32.834 32.500 0.046 0.000 0.918 39 K HN 0.223 nan 8.250 nan 0.000 0.476 40 G N 2.483 111.302 108.800 0.032 0.000 2.199 40 G HA2 -0.324 3.633 3.960 -0.006 0.000 0.254 40 G HA3 -0.324 3.633 3.960 -0.006 0.000 0.254 40 G C 0.586 175.493 174.900 0.012 0.000 0.982 40 G CA 0.354 45.456 45.100 0.003 0.000 0.632 40 G HN 0.746 nan 8.290 nan 0.000 0.529 41 A N -0.616 122.228 122.820 0.039 0.000 2.229 41 A HA 0.756 5.072 4.320 -0.006 0.000 0.211 41 A C 0.955 178.527 177.584 -0.020 0.000 1.193 41 A CA 0.531 52.589 52.037 0.035 0.000 0.879 41 A CB 0.271 19.315 19.000 0.073 0.000 0.911 41 A HN 0.566 nan 8.150 nan 0.000 0.492 42 L N 1.601 122.815 121.223 -0.016 0.000 2.334 42 L HA 0.398 4.734 4.340 -0.006 0.000 0.275 42 L C -2.170 174.571 176.870 -0.216 0.000 1.036 42 L CA -2.271 52.465 54.840 -0.174 0.000 0.807 42 L CB 1.274 43.359 42.059 0.044 0.000 1.231 42 L HN 0.084 nan 8.230 nan 0.000 0.438 43 P HA 0.067 nan 4.420 nan 0.000 0.272 43 P C -0.733 176.521 177.300 -0.075 0.000 1.223 43 P CA -0.401 62.482 63.100 -0.362 0.000 0.784 43 P CB 0.742 32.078 31.700 -0.607 0.000 0.923 44 S N 1.827 117.494 115.700 -0.055 0.000 3.072 44 S HA 0.302 4.769 4.470 -0.006 0.000 0.306 44 S C 0.301 174.924 174.600 0.039 0.000 1.207 44 S CA -0.232 57.961 58.200 -0.012 0.000 1.008 44 S CB -1.015 62.142 63.200 -0.071 0.000 1.390 44 S HN 0.271 nan 8.310 nan 0.000 0.523 45 L N 2.473 123.781 121.223 0.142 0.000 2.327 45 L HA 0.572 4.909 4.340 -0.006 0.000 0.258 45 L C -2.442 174.527 176.870 0.164 0.000 1.024 45 L CA -2.904 52.004 54.840 0.114 0.000 0.825 45 L CB 1.418 43.522 42.059 0.075 0.000 1.386 45 L HN 0.184 nan 8.230 nan 0.000 0.417 46 P HA 0.161 nan 4.420 nan 0.000 0.266 46 P C -1.257 176.038 177.300 -0.009 0.000 1.195 46 P CA 0.005 63.122 63.100 0.027 0.000 0.768 46 P CB 0.677 32.397 31.700 0.033 0.000 0.838 47 A N 2.532 125.269 122.820 -0.138 0.000 2.374 47 A HA 0.815 5.131 4.320 -0.006 0.000 0.317 47 A C -1.225 176.128 177.584 -0.385 0.000 1.094 47 A CA -0.395 51.586 52.037 -0.094 0.000 0.765 47 A CB 0.764 19.858 19.000 0.155 0.000 1.268 47 A HN 0.380 nan 8.150 nan 0.000 0.438 48 F N 0.166 120.249 119.950 0.222 0.000 2.588 48 F HA 0.789 5.314 4.527 -0.004 0.000 0.314 48 F C 0.504 176.450 175.800 0.243 0.000 1.069 48 F CA -0.309 57.854 58.000 0.271 0.000 0.931 48 F CB 2.630 41.827 39.000 0.328 0.000 1.260 48 F HN 0.597 nan 8.300 nan 0.000 0.465 49 S N 0.335 116.266 115.700 0.384 0.000 2.550 49 S HA 0.494 4.960 4.470 -0.006 0.000 0.270 49 S C -0.971 173.718 174.600 0.148 0.000 1.145 49 S CA -0.647 57.702 58.200 0.249 0.000 0.852 49 S CB 1.554 64.868 63.200 0.191 0.000 1.119 49 S HN 0.808 nan 8.310 nan 0.000 0.465 50 S N 1.168 116.931 115.700 0.105 0.000 2.568 50 S HA 0.121 4.588 4.470 -0.006 0.000 0.282 50 S C 0.948 175.575 174.600 0.045 0.000 1.338 50 S CA 0.472 58.726 58.200 0.090 0.000 1.045 50 S CB 0.254 63.612 63.200 0.264 0.000 0.873 50 S HN 0.777 nan 8.310 nan 0.000 0.516 51 D N 3.353 123.741 120.400 -0.020 0.000 2.349 51 D HA 0.005 4.642 4.640 -0.006 0.000 0.224 51 D C 0.556 176.813 176.300 -0.071 0.000 1.029 51 D CA 0.058 54.022 54.000 -0.060 0.000 0.879 51 D CB -0.359 40.377 40.800 -0.107 0.000 0.906 51 D HN 0.453 nan 8.370 nan 0.000 0.528 52 L N 0.915 122.114 121.223 -0.041 0.000 2.456 52 L HA 0.007 4.343 4.340 -0.006 0.000 0.272 52 L C 1.796 178.638 176.870 -0.047 0.000 1.189 52 L CA -0.748 54.065 54.840 -0.046 0.000 0.846 52 L CB 0.898 42.968 42.059 0.019 0.000 1.111 52 L HN -0.075 nan 8.230 nan 0.000 0.475 53 L N 3.998 125.176 121.223 -0.074 0.000 2.010 53 L HA -0.277 4.059 4.340 -0.006 0.000 0.219 53 L C 2.854 179.663 176.870 -0.101 0.000 1.077 53 L CA 2.160 56.949 54.840 -0.084 0.000 0.773 53 L CB -0.583 41.424 42.059 -0.087 0.000 0.892 53 L HN 0.772 nan 8.230 nan 0.000 0.436 54 R N -0.508 119.905 120.500 -0.145 0.000 2.127 54 R HA -0.122 4.214 4.340 -0.006 0.000 0.238 54 R C 2.004 178.200 176.300 -0.173 0.000 1.134 54 R CA 1.487 57.460 56.100 -0.212 0.000 0.975 54 R CB -1.080 28.955 30.300 -0.442 0.000 0.865 54 R HN 0.459 nan 8.270 nan 0.000 0.447 55 A N 1.777 124.506 122.820 -0.151 0.000 1.874 55 A HA -0.013 4.304 4.320 -0.006 0.000 0.214 55 A C 2.258 179.803 177.584 -0.065 0.000 1.189 55 A CA 0.792 52.787 52.037 -0.069 0.000 0.615 55 A CB -0.316 18.632 19.000 -0.086 0.000 0.830 55 A HN 0.283 nan 8.150 nan 0.000 0.443 56 R N -0.902 119.553 120.500 -0.076 0.000 2.083 56 R HA -0.172 4.165 4.340 -0.006 0.000 0.237 56 R C 2.425 178.640 176.300 -0.141 0.000 1.137 56 R CA 1.722 57.760 56.100 -0.104 0.000 0.951 56 R CB -0.305 29.949 30.300 -0.078 0.000 0.851 56 R HN 0.404 nan 8.270 nan 0.000 0.434 57 R N 0.633 121.068 120.500 -0.108 0.000 2.096 57 R HA -0.068 4.269 4.340 -0.006 0.000 0.235 57 R C 1.966 178.200 176.300 -0.109 0.000 1.127 57 R CA 1.988 58.030 56.100 -0.096 0.000 0.968 57 R CB -0.790 29.468 30.300 -0.069 0.000 0.861 57 R HN 0.105 nan 8.270 nan 0.000 0.440 58 T N 0.260 114.754 114.554 -0.100 0.000 2.746 58 T HA -0.093 4.253 4.350 -0.006 0.000 0.267 58 T C 1.754 176.272 174.700 -0.302 0.000 1.039 58 T CA 1.520 63.577 62.100 -0.072 0.000 1.142 58 T CB -0.499 68.419 68.868 0.084 0.000 0.866 58 T HN 0.428 nan 8.240 nan 0.000 0.444 59 A N 1.267 123.682 122.820 -0.676 0.000 1.902 59 A HA -0.163 4.154 4.320 -0.006 0.000 0.217 59 A C 2.207 179.499 177.584 -0.487 0.000 1.181 59 A CA 2.003 53.244 52.037 -1.327 0.000 0.623 59 A CB -0.641 17.658 19.000 -1.168 0.000 0.818 59 A HN 0.623 nan 8.150 nan 0.000 0.443 60 E N -0.126 119.912 120.200 -0.270 0.000 2.031 60 E HA -0.170 4.177 4.350 -0.006 0.000 0.193 60 E C 1.883 178.434 176.600 -0.081 0.000 0.994 60 E CA 1.287 57.608 56.400 -0.131 0.000 0.800 60 E CB -0.237 29.401 29.700 -0.103 0.000 0.752 60 E HN 0.613 nan 8.360 nan 0.000 0.447 61 L N 0.217 121.397 121.223 -0.072 0.000 2.265 61 L HA -0.094 4.243 4.340 -0.006 0.000 0.215 61 L C 2.323 179.203 176.870 0.017 0.000 1.117 61 L CA 0.710 55.535 54.840 -0.025 0.000 0.782 61 L CB -0.240 41.812 42.059 -0.013 0.000 0.914 61 L HN 0.200 nan 8.230 nan 0.000 0.441 62 A N -0.453 122.393 122.820 0.043 0.000 2.208 62 A HA 0.315 4.632 4.320 -0.006 0.000 0.209 62 A C 1.666 179.383 177.584 0.220 0.000 1.161 62 A CA 0.722 52.880 52.037 0.203 0.000 0.782 62 A CB -0.237 18.982 19.000 0.365 0.000 0.816 62 A HN 0.488 nan 8.150 nan 0.000 0.477 63 G N -2.132 106.704 108.800 0.060 0.000 2.130 63 G HA2 -0.195 3.761 3.960 -0.006 0.000 0.216 63 G HA3 -0.195 3.761 3.960 -0.006 0.000 0.216 63 G C -0.184 174.525 174.900 -0.317 0.000 0.999 63 G CA 0.095 45.115 45.100 -0.134 0.000 0.686 63 G HN 0.305 nan 8.290 nan 0.000 0.515 64 F N 0.218 120.102 119.950 -0.110 0.000 2.575 64 F HA 0.757 5.283 4.527 -0.003 0.000 0.330 64 F C 0.722 176.447 175.800 -0.125 0.000 1.056 64 F CA -0.976 56.969 58.000 -0.091 0.000 0.964 64 F CB 2.393 41.373 39.000 -0.034 0.000 1.258 64 F HN -0.057 nan 8.300 nan 0.000 0.484 65 S N 2.289 118.055 115.700 0.110 0.000 2.130 65 S HA 0.334 4.800 4.470 -0.006 0.000 0.165 65 S C -2.624 171.990 174.600 0.023 0.000 1.677 65 S CA -0.951 57.263 58.200 0.022 0.000 1.227 65 S CB 0.044 63.236 63.200 -0.013 0.000 1.115 65 S HN 0.276 nan 8.310 nan 0.000 0.452 66 P HA 0.306 nan 4.420 nan 0.000 0.277 66 P C -0.446 176.854 177.300 -0.001 0.000 1.240 66 P CA -0.690 62.417 63.100 0.011 0.000 0.798 66 P CB 0.799 32.547 31.700 0.079 0.000 0.979 67 R N 1.973 122.464 120.500 -0.016 0.000 2.340 67 R HA 0.331 4.668 4.340 -0.006 0.000 0.300 67 R C -0.175 176.261 176.300 0.226 0.000 1.069 67 R CA -0.524 55.634 56.100 0.097 0.000 0.984 67 R CB 0.026 30.447 30.300 0.201 0.000 1.003 67 R HN 0.467 nan 8.270 nan 0.000 0.459 68 L N 5.162 126.406 121.223 0.035 0.000 2.349 68 L HA 0.269 4.606 4.340 -0.006 0.000 0.275 68 L C -0.848 175.941 176.870 -0.135 0.000 1.115 68 L CA -0.223 54.627 54.840 0.016 0.000 0.820 68 L CB 0.533 42.558 42.059 -0.056 0.000 1.135 68 L HN 0.637 nan 8.230 nan 0.000 0.445 69 Y N 2.877 123.186 120.300 0.015 0.000 2.332 69 Y HA 0.257 4.803 4.550 -0.006 0.000 0.325 69 Y C -1.770 174.035 175.900 -0.159 0.000 1.054 69 Y CA -1.453 56.612 58.100 -0.058 0.000 1.119 69 Y CB 1.767 40.157 38.460 -0.117 0.000 1.168 69 Y HN 0.408 nan 8.280 nan 0.000 0.439 70 P HA -0.099 nan 4.420 nan 0.000 0.225 70 P C 0.623 177.858 177.300 -0.108 0.000 1.148 70 P CA 1.187 64.207 63.100 -0.134 0.000 0.779 70 P CB 0.485 32.077 31.700 -0.180 0.000 0.780 71 E N -0.436 119.719 120.200 -0.075 0.000 2.333 71 E HA -0.074 4.272 4.350 -0.006 0.000 0.198 71 E C 1.542 177.991 176.600 -0.251 0.000 1.007 71 E CA 0.687 57.012 56.400 -0.125 0.000 0.845 71 E CB -0.780 28.861 29.700 -0.098 0.000 0.766 71 E HN 0.288 nan 8.360 nan 0.000 0.507 72 L N 0.399 121.435 121.223 -0.311 0.000 2.611 72 L HA 0.134 4.471 4.340 -0.006 0.000 0.229 72 L C 0.627 177.550 176.870 0.088 0.000 1.137 72 L CA -0.172 54.539 54.840 -0.215 0.000 0.901 72 L CB 0.109 42.006 42.059 -0.270 0.000 1.098 72 L HN -0.048 nan 8.230 nan 0.000 0.456 73 R N 0.620 121.156 120.500 0.060 0.000 2.679 73 R HA 0.076 4.413 4.340 -0.006 0.000 0.269 73 R C 0.395 176.792 176.300 0.162 0.000 1.076 73 R CA -0.382 55.743 56.100 0.042 0.000 1.160 73 R CB 0.601 30.783 30.300 -0.196 0.000 1.054 73 R HN -0.067 nan 8.270 nan 0.000 0.507 74 E N 1.515 121.571 120.200 -0.240 0.000 2.428 74 E HA -0.006 4.341 4.350 -0.006 0.000 0.257 74 E C -0.287 176.296 176.600 -0.028 0.000 1.197 74 E CA -0.119 56.226 56.400 -0.091 0.000 0.974 74 E CB 0.457 29.999 29.700 -0.262 0.000 0.976 74 E HN 0.426 nan 8.360 nan 0.000 0.463 75 I N 2.300 122.460 120.570 -0.683 0.000 2.813 75 I HA -0.042 4.125 4.170 -0.006 0.000 0.287 75 I C -0.115 175.531 176.117 -0.784 0.000 1.196 75 I CA -0.093 60.627 61.300 -0.966 0.000 1.421 75 I CB 0.360 37.427 38.000 -1.554 0.000 1.365 75 I HN 0.588 nan 8.210 nan 0.000 0.591 76 H N 7.488 125.993 119.070 -0.942 0.000 2.846 76 H HA 0.178 4.730 4.556 -0.005 0.000 0.278 76 H C -0.122 174.769 175.328 -0.727 0.000 1.117 76 H CA -0.420 54.868 56.048 -1.267 0.000 1.406 76 H CB 0.322 28.960 29.762 -1.873 0.000 1.445 76 H HN 0.484 nan 8.280 nan 0.000 0.469 77 F N 3.446 123.251 119.950 -0.240 0.000 2.748 77 F HA 0.098 4.622 4.527 -0.006 0.000 0.299 77 F C 2.118 177.678 175.800 -0.399 0.000 1.154 77 F CA 0.852 58.728 58.000 -0.207 0.000 1.446 77 F CB -0.426 38.556 39.000 -0.031 0.000 1.112 77 F HN 0.884 nan 8.300 nan 0.000 0.584 78 G N 1.089 109.506 108.800 -0.638 0.000 2.611 78 G HA2 -0.394 3.563 3.960 -0.006 0.000 0.301 78 G HA3 -0.394 3.563 3.960 -0.006 0.000 0.301 78 G C 1.420 176.218 174.900 -0.171 0.000 1.233 78 G CA 0.634 45.389 45.100 -0.576 0.000 0.993 78 G HN 0.558 nan 8.290 nan 0.000 0.553 79 A N -0.569 122.158 122.820 -0.156 0.000 2.125 79 A HA 0.300 4.617 4.320 -0.006 0.000 0.219 79 A C 2.413 179.947 177.584 -0.083 0.000 1.156 79 A CA 1.971 53.956 52.037 -0.087 0.000 0.671 79 A CB -0.322 18.624 19.000 -0.090 0.000 0.794 79 A HN 0.854 nan 8.150 nan 0.000 0.459 80 L N -0.060 121.098 121.223 -0.109 0.000 2.591 80 L HA 0.051 4.388 4.340 -0.006 0.000 0.228 80 L C 0.132 176.954 176.870 -0.079 0.000 1.133 80 L CA -0.241 54.521 54.840 -0.130 0.000 0.880 80 L CB -0.286 41.658 42.059 -0.192 0.000 1.033 80 L HN 0.266 nan 8.230 nan 0.000 0.450 81 E N 1.100 121.334 120.200 0.056 0.000 2.465 81 E HA 0.051 4.398 4.350 -0.006 0.000 0.260 81 E C 1.170 177.809 176.600 0.065 0.000 0.980 81 E CA 0.993 57.494 56.400 0.170 0.000 0.927 81 E CB 0.767 30.637 29.700 0.284 0.000 0.934 81 E HN 0.361 nan 8.360 nan 0.000 0.459 82 G N 2.316 111.085 108.800 -0.052 0.000 2.205 82 G HA2 -0.330 3.626 3.960 -0.006 0.000 0.261 82 G HA3 -0.330 3.626 3.960 -0.006 0.000 0.261 82 G C 0.516 175.100 174.900 -0.527 0.000 0.980 82 G CA 0.224 44.981 45.100 -0.572 0.000 0.632 82 G HN 0.811 nan 8.290 nan 0.000 0.533 83 A N 0.304 122.923 122.820 -0.334 0.000 2.477 83 A HA 0.683 5.000 4.320 -0.006 0.000 0.246 83 A C 0.648 178.058 177.584 -0.289 0.000 1.078 83 A CA 0.591 52.462 52.037 -0.277 0.000 0.770 83 A CB 0.275 19.137 19.000 -0.231 0.000 1.011 83 A HN 0.809 nan 8.150 nan 0.000 0.494 84 M N 3.639 123.103 119.600 -0.227 0.000 2.219 84 M HA 0.031 4.508 4.480 -0.006 0.000 0.353 84 M C 1.079 177.331 176.300 -0.081 0.000 1.304 84 M CA -0.065 55.143 55.300 -0.154 0.000 1.115 84 M CB 0.469 32.999 32.600 -0.116 0.000 1.664 84 M HN 0.981 nan 8.290 nan 0.000 0.459 85 W N 4.387 125.586 121.300 -0.168 0.000 2.318 85 W HA -0.275 4.382 4.660 -0.005 0.000 0.313 85 W C 1.507 177.979 176.519 -0.079 0.000 1.221 85 W CA 2.573 59.843 57.345 -0.125 0.000 1.266 85 W CB -0.294 29.105 29.460 -0.102 0.000 1.150 85 W HN 0.904 nan 8.180 nan 0.000 0.496 86 E N -0.093 120.157 120.200 0.084 0.000 2.108 86 E HA -0.320 4.027 4.350 -0.006 0.000 0.203 86 E C 1.878 178.410 176.600 -0.113 0.000 1.022 86 E CA 3.085 59.494 56.400 0.014 0.000 0.823 86 E CB -0.594 29.137 29.700 0.051 0.000 0.744 86 E HN 0.259 nan 8.360 nan 0.000 0.456 87 T N -1.106 113.376 114.554 -0.120 0.000 3.129 87 T HA 0.095 4.441 4.350 -0.006 0.000 0.251 87 T C 0.693 175.303 174.700 -0.150 0.000 1.117 87 T CA -0.410 61.620 62.100 -0.117 0.000 1.034 87 T CB -0.009 68.805 68.868 -0.090 0.000 0.968 87 T HN 0.017 nan 8.240 nan 0.000 0.526 88 L N 3.248 124.322 121.223 -0.249 0.000 2.499 88 L HA 0.231 4.568 4.340 -0.006 0.000 0.273 88 L C 0.450 177.222 176.870 -0.162 0.000 1.195 88 L CA -0.106 54.591 54.840 -0.239 0.000 0.882 88 L CB 0.177 41.951 42.059 -0.474 0.000 1.133 88 L HN 0.256 nan 8.230 nan 0.000 0.483 89 D N 6.248 126.642 120.400 -0.010 0.000 2.525 89 D HA -0.046 4.591 4.640 -0.006 0.000 0.235 89 D C -1.708 174.531 176.300 -0.101 0.000 1.137 89 D CA -0.977 52.996 54.000 -0.045 0.000 0.868 89 D CB 1.501 42.274 40.800 -0.045 0.000 1.180 89 D HN 0.403 nan 8.370 nan 0.000 0.465 90 P HA -0.213 nan 4.420 nan 0.000 0.217 90 P C 1.250 178.492 177.300 -0.098 0.000 1.151 90 P CA 1.984 65.021 63.100 -0.104 0.000 0.849 90 P CB -0.000 31.653 31.700 -0.078 0.000 0.787 91 R N -1.965 118.445 120.500 -0.150 0.000 2.096 91 R HA -0.181 4.156 4.340 -0.006 0.000 0.235 91 R C 1.849 178.096 176.300 -0.089 0.000 1.127 91 R CA 1.634 57.633 56.100 -0.167 0.000 0.968 91 R CB -1.647 28.470 30.300 -0.304 0.000 0.861 91 R HN 0.169 nan 8.270 nan 0.000 0.440 92 Y N 1.439 121.732 120.300 -0.012 0.000 2.220 92 Y HA 0.056 4.603 4.550 -0.005 0.000 0.291 92 Y C 2.270 178.111 175.900 -0.098 0.000 1.129 92 Y CA 0.672 58.798 58.100 0.044 0.000 1.161 92 Y CB -0.226 38.261 38.460 0.043 0.000 0.997 92 Y HN -0.002 nan 8.280 nan 0.000 0.522 93 K N 0.245 120.581 120.400 -0.106 0.000 2.032 93 K HA -0.273 4.043 4.320 -0.006 0.000 0.209 93 K C 2.094 178.709 176.600 0.025 0.000 1.048 93 K CA 1.910 58.008 56.287 -0.315 0.000 0.927 93 K CB -0.249 32.023 32.500 -0.381 0.000 0.712 93 K HN 0.385 nan 8.250 nan 0.000 0.441 94 E N 0.613 120.839 120.200 0.043 0.000 2.051 94 E HA -0.203 4.144 4.350 -0.006 0.000 0.192 94 E C 1.933 178.609 176.600 0.128 0.000 0.991 94 E CA 1.162 57.618 56.400 0.093 0.000 0.799 94 E CB -0.066 29.667 29.700 0.055 0.000 0.748 94 E HN 0.312 nan 8.360 nan 0.000 0.449 95 A N 0.924 123.826 122.820 0.138 0.000 1.908 95 A HA -0.170 4.147 4.320 -0.006 0.000 0.218 95 A C 2.211 179.863 177.584 0.113 0.000 1.181 95 A CA 1.366 53.505 52.037 0.170 0.000 0.627 95 A CB -0.661 18.531 19.000 0.320 0.000 0.818 95 A HN 0.341 nan 8.150 nan 0.000 0.445 96 L N -0.885 120.376 121.223 0.063 0.000 2.109 96 L HA -0.104 4.233 4.340 -0.006 0.000 0.207 96 L C 2.542 179.577 176.870 0.276 0.000 1.086 96 L CA 0.679 55.562 54.840 0.073 0.000 0.760 96 L CB -0.447 41.679 42.059 0.112 0.000 0.910 96 L HN 0.368 nan 8.230 nan 0.000 0.437 97 L N -0.459 120.944 121.223 0.299 0.000 2.017 97 L HA -0.183 4.154 4.340 -0.006 0.000 0.208 97 L C 2.519 179.517 176.870 0.214 0.000 1.073 97 L CA 1.408 56.401 54.840 0.254 0.000 0.745 97 L CB -0.383 41.821 42.059 0.243 0.000 0.894 97 L HN 0.195 nan 8.230 nan 0.000 0.432 98 R N -0.999 119.624 120.500 0.204 0.000 2.313 98 R HA -0.020 4.317 4.340 -0.006 0.000 0.199 98 R C 0.035 176.512 176.300 0.295 0.000 0.958 98 R CA -0.147 56.071 56.100 0.196 0.000 1.047 98 R CB 0.009 30.397 30.300 0.147 0.000 0.955 98 R HN 0.066 nan 8.270 nan 0.000 0.481 99 F N 2.147 122.153 119.950 0.093 0.000 2.969 99 F HA -0.322 4.201 4.527 -0.006 0.000 0.273 99 F C -0.356 175.520 175.800 0.127 0.000 0.986 99 F CA 1.052 59.113 58.000 0.101 0.000 0.926 99 F CB -1.071 37.995 39.000 0.109 0.000 0.887 99 F HN 0.254 nan 8.300 nan 0.000 0.816 100 Q N -0.359 119.504 119.800 0.103 0.000 2.527 100 Q HA 0.570 4.906 4.340 -0.006 0.000 0.280 100 Q C 0.323 176.396 176.000 0.121 0.000 0.977 100 Q CA -0.822 55.039 55.803 0.096 0.000 0.837 100 Q CB 1.594 30.408 28.738 0.128 0.000 1.454 100 Q HN 1.096 nan 8.270 nan 0.000 0.387 101 G N 1.093 109.960 108.800 0.110 0.000 2.371 101 G HA2 -0.288 3.669 3.960 -0.006 0.000 0.299 101 G HA3 -0.288 3.669 3.960 -0.006 0.000 0.299 101 G C -0.996 174.030 174.900 0.210 0.000 1.014 101 G CA 0.628 45.803 45.100 0.125 0.000 1.097 101 G HN 0.582 nan 8.290 nan 0.000 0.512 102 F N 1.706 121.670 119.950 0.022 0.000 2.403 102 F HA 0.661 5.184 4.527 -0.006 0.000 0.355 102 F C -0.283 175.552 175.800 0.058 0.000 1.119 102 F CA -1.824 56.213 58.000 0.062 0.000 1.007 102 F CB 1.547 40.546 39.000 -0.001 0.000 1.194 102 F HN 0.211 nan 8.300 nan 0.000 0.443 103 H N 7.467 126.256 119.070 -0.470 0.000 2.651 103 H HA 0.361 4.914 4.556 -0.005 0.000 0.252 103 H C -2.772 172.254 175.328 -0.503 0.000 1.365 103 H CA -2.307 53.460 56.048 -0.468 0.000 1.539 103 H CB 0.987 30.627 29.762 -0.204 0.000 1.621 103 H HN 0.402 nan 8.280 nan 0.000 0.526 104 P HA 0.189 nan 4.420 nan 0.000 0.271 104 P C -2.812 174.321 177.300 -0.279 0.000 1.216 104 P CA -1.441 61.365 63.100 -0.490 0.000 0.776 104 P CB 0.682 32.007 31.700 -0.625 0.000 0.881 105 P HA 0.054 nan 4.420 nan 0.000 0.264 105 P C 1.104 178.282 177.300 -0.202 0.000 1.193 105 P CA 1.205 64.192 63.100 -0.189 0.000 0.763 105 P CB -0.095 31.533 31.700 -0.120 0.000 0.810 106 G N 1.983 110.672 108.800 -0.185 0.000 2.168 106 G HA2 -0.172 3.785 3.960 -0.006 0.000 0.263 106 G HA3 -0.172 3.785 3.960 -0.006 0.000 0.263 106 G C 0.588 175.286 174.900 -0.337 0.000 0.977 106 G CA 0.100 45.094 45.100 -0.177 0.000 0.659 106 G HN 0.879 nan 8.290 nan 0.000 0.533 107 G N -1.070 107.497 108.800 -0.389 0.000 3.119 107 G HA2 0.660 4.617 3.960 -0.006 0.000 0.206 107 G HA3 0.660 4.617 3.960 -0.006 0.000 0.206 107 G C -0.592 174.100 174.900 -0.347 0.000 1.313 107 G CA 0.200 44.909 45.100 -0.651 0.000 1.010 107 G HN 0.495 nan 8.290 nan 0.000 0.578 108 E N -0.235 119.717 120.200 -0.414 0.000 2.183 108 E HA 0.477 4.824 4.350 -0.006 0.000 0.271 108 E C 0.216 176.561 176.600 -0.425 0.000 0.919 108 E CA -0.593 55.617 56.400 -0.316 0.000 0.781 108 E CB 1.349 30.894 29.700 -0.258 0.000 1.140 108 E HN 0.528 nan 8.360 nan 0.000 0.402 109 S N 3.714 119.030 115.700 -0.641 0.000 2.603 109 S HA 0.128 4.595 4.470 -0.006 0.000 0.268 109 S C 1.274 175.744 174.600 -0.217 0.000 1.317 109 S CA -0.690 57.122 58.200 -0.648 0.000 1.012 109 S CB 0.892 63.581 63.200 -0.852 0.000 0.926 109 S HN 0.730 nan 8.310 nan 0.000 0.539 110 L N 1.683 122.864 121.223 -0.070 0.000 2.131 110 L HA -0.117 4.220 4.340 -0.006 0.000 0.210 110 L C 2.949 179.816 176.870 -0.005 0.000 1.092 110 L CA 1.582 56.409 54.840 -0.022 0.000 0.759 110 L CB -0.706 41.288 42.059 -0.109 0.000 0.903 110 L HN 1.018 nan 8.230 nan 0.000 0.435 111 S N -0.415 115.265 115.700 -0.033 0.000 2.383 111 S HA -0.124 4.342 4.470 -0.006 0.000 0.227 111 S C 2.079 176.672 174.600 -0.012 0.000 1.026 111 S CA 0.778 58.977 58.200 -0.003 0.000 0.981 111 S CB -0.305 62.897 63.200 0.003 0.000 0.818 111 S HN 0.361 nan 8.310 nan 0.000 0.472 112 A N 0.979 123.773 122.820 -0.042 0.000 1.968 112 A HA 0.159 4.476 4.320 -0.006 0.000 0.217 112 A C 1.904 179.499 177.584 0.019 0.000 1.169 112 A CA 1.124 53.148 52.037 -0.023 0.000 0.638 112 A CB -0.958 18.006 19.000 -0.060 0.000 0.812 112 A HN 0.570 nan 8.150 nan 0.000 0.446 113 F N 0.878 120.746 119.950 -0.138 0.000 2.102 113 F HA -0.176 4.348 4.527 -0.006 0.000 0.298 113 F C 2.360 178.037 175.800 -0.205 0.000 1.105 113 F CA 2.161 60.077 58.000 -0.140 0.000 1.239 113 F CB -0.626 38.279 39.000 -0.158 0.000 0.991 113 F HN 0.309 nan 8.300 nan 0.000 0.474 114 Q N -0.013 119.576 119.800 -0.351 0.000 2.050 114 Q HA -0.269 4.067 4.340 -0.006 0.000 0.202 114 Q C 2.280 177.913 176.000 -0.611 0.000 0.980 114 Q CA 2.019 57.394 55.803 -0.714 0.000 0.840 114 Q CB -0.443 28.142 28.738 -0.255 0.000 0.898 114 Q HN 0.639 nan 8.270 nan 0.000 0.424 115 E N 0.955 121.044 120.200 -0.186 0.000 2.085 115 E HA -0.282 4.065 4.350 -0.006 0.000 0.194 115 E C 2.066 178.627 176.600 -0.065 0.000 0.994 115 E CA 1.293 57.676 56.400 -0.029 0.000 0.801 115 E CB -0.012 29.703 29.700 0.024 0.000 0.743 115 E HN 0.182 nan 8.360 nan 0.000 0.453 116 R N 0.054 120.482 120.500 -0.120 0.000 2.073 116 R HA -0.134 4.203 4.340 -0.006 0.000 0.234 116 R C 2.253 178.471 176.300 -0.137 0.000 1.134 116 R CA 1.711 57.765 56.100 -0.077 0.000 0.952 116 R CB -0.336 29.945 30.300 -0.031 0.000 0.850 116 R HN 0.122 nan 8.270 nan 0.000 0.433 117 V N 0.680 120.358 119.914 -0.393 0.000 2.295 117 V HA -0.212 3.905 4.120 -0.006 0.000 0.246 117 V C 2.120 178.115 176.094 -0.165 0.000 1.049 117 V CA 1.759 63.808 62.300 -0.418 0.000 1.024 117 V CB -0.598 30.724 31.823 -0.836 0.000 0.648 117 V HN 0.251 nan 8.190 nan 0.000 0.447 118 F N 0.325 120.227 119.950 -0.080 0.000 2.234 118 F HA -0.030 4.494 4.527 -0.006 0.000 0.299 118 F C 2.478 178.303 175.800 0.043 0.000 1.087 118 F CA 1.256 59.265 58.000 0.015 0.000 1.340 118 F CB -0.929 38.156 39.000 0.141 0.000 1.031 118 F HN 0.047 nan 8.300 nan 0.000 0.500 119 R N -0.328 120.285 120.500 0.189 0.000 2.092 119 R HA -0.198 4.138 4.340 -0.006 0.000 0.231 119 R C 2.316 178.649 176.300 0.055 0.000 1.119 119 R CA 1.339 57.510 56.100 0.117 0.000 0.970 119 R CB -0.671 29.683 30.300 0.090 0.000 0.864 119 R HN 0.259 nan 8.270 nan 0.000 0.440 120 F N 1.257 121.155 119.950 -0.087 0.000 2.102 120 F HA -0.131 4.392 4.527 -0.006 0.000 0.298 120 F C 1.749 177.415 175.800 -0.223 0.000 1.105 120 F CA 1.429 59.317 58.000 -0.187 0.000 1.239 120 F CB -0.202 38.661 39.000 -0.229 0.000 0.991 120 F HN -0.031 nan 8.300 nan 0.000 0.474 121 L N 0.058 121.179 121.223 -0.170 0.000 2.083 121 L HA -0.196 4.141 4.340 -0.006 0.000 0.209 121 L C 2.548 179.304 176.870 -0.189 0.000 1.083 121 L CA 1.645 56.291 54.840 -0.323 0.000 0.752 121 L CB -0.916 40.825 42.059 -0.530 0.000 0.899 121 L HN 0.244 nan 8.230 nan 0.000 0.433 122 E N 0.754 120.945 120.200 -0.014 0.000 2.110 122 E HA -0.192 4.155 4.350 -0.006 0.000 0.193 122 E C 2.034 178.580 176.600 -0.089 0.000 0.988 122 E CA 1.321 57.750 56.400 0.048 0.000 0.804 122 E CB -0.023 29.727 29.700 0.085 0.000 0.745 122 E HN 0.499 nan 8.360 nan 0.000 0.458 123 G N 0.797 109.459 108.800 -0.229 0.000 2.598 123 G HA2 -0.041 3.916 3.960 -0.006 0.000 0.215 123 G HA3 -0.041 3.916 3.960 -0.006 0.000 0.215 123 G C 0.818 175.510 174.900 -0.346 0.000 1.131 123 G CA -0.205 44.728 45.100 -0.279 0.000 0.785 123 G HN 0.091 nan 8.290 nan 0.000 0.539 124 L N 1.078 122.048 121.223 -0.422 0.000 2.418 124 L HA 0.204 4.541 4.340 -0.006 0.000 0.274 124 L C 1.116 177.895 176.870 -0.151 0.000 1.135 124 L CA -0.539 54.081 54.840 -0.367 0.000 0.870 124 L CB 1.139 42.957 42.059 -0.401 0.000 1.154 124 L HN -0.058 nan 8.230 nan 0.000 0.462 125 K N 2.602 122.946 120.400 -0.093 0.000 2.379 125 K HA 0.368 4.684 4.320 -0.006 0.000 0.194 125 K C 0.216 176.822 176.600 0.011 0.000 1.031 125 K CA 0.187 56.458 56.287 -0.028 0.000 1.037 125 K CB 0.703 33.195 32.500 -0.013 0.000 0.824 125 K HN 0.637 nan 8.250 nan 0.000 0.516 126 A N 1.372 124.209 122.820 0.029 0.000 2.609 126 A HA 0.585 4.901 4.320 -0.006 0.000 0.291 126 A C -2.878 174.761 177.584 0.091 0.000 1.096 126 A CA -1.426 50.648 52.037 0.062 0.000 0.684 126 A CB 0.904 19.949 19.000 0.073 0.000 1.282 126 A HN -0.173 nan 8.150 nan 0.000 0.412 127 P HA 0.373 nan 4.420 nan 0.000 0.264 127 P C -0.284 177.119 177.300 0.171 0.000 1.179 127 P CA 0.927 64.113 63.100 0.143 0.000 0.763 127 P CB 0.698 32.485 31.700 0.144 0.000 0.806 128 A N 2.225 125.167 122.820 0.202 0.000 2.610 128 A HA 0.606 4.923 4.320 -0.006 0.000 0.291 128 A C -1.395 176.305 177.584 0.193 0.000 1.086 128 A CA -0.519 51.658 52.037 0.235 0.000 0.677 128 A CB 1.092 20.337 19.000 0.407 0.000 1.278 128 A HN 0.261 nan 8.150 nan 0.000 0.414 129 V N 1.119 121.091 119.914 0.097 0.000 2.435 129 V HA 0.512 4.628 4.120 -0.006 0.000 0.290 129 V C -0.611 175.423 176.094 -0.100 0.000 1.030 129 V CA -0.257 61.982 62.300 -0.102 0.000 0.881 129 V CB 1.150 32.709 31.823 -0.440 0.000 0.983 129 V HN 0.633 nan 8.190 nan 0.000 0.445 130 L N 5.171 126.294 121.223 -0.167 0.000 2.316 130 L HA 0.550 4.887 4.340 -0.006 0.000 0.280 130 L C -0.984 175.717 176.870 -0.283 0.000 1.006 130 L CA -0.271 54.531 54.840 -0.062 0.000 0.836 130 L CB 1.245 43.330 42.059 0.043 0.000 1.221 130 L HN 0.442 nan 8.230 nan 0.000 0.418 131 F N 2.024 121.963 119.950 -0.018 0.000 2.421 131 F HA 0.471 4.994 4.527 -0.007 0.000 0.358 131 F C 0.836 176.600 175.800 -0.059 0.000 1.115 131 F CA 0.228 58.196 58.000 -0.055 0.000 1.160 131 F CB 1.486 40.443 39.000 -0.071 0.000 1.123 131 F HN 0.475 nan 8.300 nan 0.000 0.508 132 T N 1.997 116.554 114.554 0.006 0.000 2.584 132 T HA 0.421 4.768 4.350 -0.006 0.000 0.273 132 T C -1.046 173.526 174.700 -0.213 0.000 0.978 132 T CA -0.508 61.557 62.100 -0.058 0.000 1.159 132 T CB 0.727 69.618 68.868 0.039 0.000 1.556 132 T HN 0.498 nan 8.240 nan 0.000 0.472 133 H N -1.094 118.077 119.070 0.168 0.000 2.771 133 H HA 0.400 4.953 4.556 -0.005 0.000 0.367 133 H C 1.307 176.687 175.328 0.086 0.000 1.172 133 H CA -0.164 55.986 56.048 0.170 0.000 1.186 133 H CB 1.538 31.466 29.762 0.277 0.000 1.790 133 H HN 0.831 nan 8.280 nan 0.000 0.556 134 G N 0.461 109.352 108.800 0.152 0.000 2.469 134 G HA2 -0.288 3.669 3.960 -0.006 0.000 0.219 134 G HA3 -0.288 3.669 3.960 -0.006 0.000 0.219 134 G C 1.602 176.605 174.900 0.172 0.000 1.150 134 G CA 0.940 46.098 45.100 0.098 0.000 0.763 134 G HN 0.673 nan 8.290 nan 0.000 0.561 135 G N 0.010 108.969 108.800 0.265 0.000 2.422 135 G HA2 -0.064 3.892 3.960 -0.006 0.000 0.218 135 G HA3 -0.064 3.892 3.960 -0.006 0.000 0.218 135 G C 1.737 176.958 174.900 0.536 0.000 1.140 135 G CA 1.122 46.436 45.100 0.358 0.000 0.775 135 G HN 0.351 nan 8.290 nan 0.000 0.545 136 V N 0.491 120.688 119.914 0.473 0.000 2.323 136 V HA -0.135 3.982 4.120 -0.006 0.000 0.244 136 V C 2.993 179.156 176.094 0.115 0.000 1.041 136 V CA 1.333 63.799 62.300 0.276 0.000 1.025 136 V CB -0.283 31.656 31.823 0.194 0.000 0.656 136 V HN 0.238 nan 8.190 nan 0.000 0.451 137 V N 0.142 120.112 119.914 0.093 0.000 2.343 137 V HA -0.279 3.837 4.120 -0.006 0.000 0.247 137 V C 2.557 178.659 176.094 0.013 0.000 1.051 137 V CA 2.417 64.729 62.300 0.021 0.000 1.036 137 V CB -0.819 31.002 31.823 -0.003 0.000 0.654 137 V HN 0.491 nan 8.190 nan 0.000 0.451 138 R N 0.208 120.722 120.500 0.023 0.000 2.073 138 R HA -0.171 4.166 4.340 -0.006 0.000 0.234 138 R C 2.339 178.534 176.300 -0.175 0.000 1.134 138 R CA 1.685 57.724 56.100 -0.102 0.000 0.952 138 R CB -0.473 29.746 30.300 -0.135 0.000 0.850 138 R HN 0.484 nan 8.270 nan 0.000 0.433 139 A N 0.191 123.029 122.820 0.031 0.000 1.908 139 A HA -0.127 4.190 4.320 -0.006 0.000 0.218 139 A C 2.264 180.016 177.584 0.281 0.000 1.181 139 A CA 1.728 53.884 52.037 0.198 0.000 0.627 139 A CB -0.586 18.553 19.000 0.232 0.000 0.818 139 A HN 0.241 nan 8.150 nan 0.000 0.445 140 V N 0.059 120.091 119.914 0.196 0.000 2.270 140 V HA -0.238 3.878 4.120 -0.006 0.000 0.245 140 V C 2.583 178.791 176.094 0.190 0.000 1.043 140 V CA 1.919 64.349 62.300 0.216 0.000 1.014 140 V CB -0.758 31.060 31.823 -0.008 0.000 0.645 140 V HN 0.570 nan 8.190 nan 0.000 0.447 141 L N -0.649 120.615 121.223 0.068 0.000 2.046 141 L HA -0.198 4.139 4.340 -0.006 0.000 0.208 141 L C 2.789 179.669 176.870 0.018 0.000 1.077 141 L CA 1.718 56.574 54.840 0.027 0.000 0.747 141 L CB -0.615 41.427 42.059 -0.028 0.000 0.896 141 L HN 0.232 nan 8.230 nan 0.000 0.432 142 R N -0.234 120.252 120.500 -0.023 0.000 2.096 142 R HA -0.125 4.212 4.340 -0.006 0.000 0.235 142 R C 2.344 178.677 176.300 0.055 0.000 1.127 142 R CA 1.267 57.347 56.100 -0.034 0.000 0.968 142 R CB -0.344 29.854 30.300 -0.169 0.000 0.861 142 R HN 0.356 nan 8.270 nan 0.000 0.440 143 A N 0.614 123.517 122.820 0.138 0.000 2.067 143 A HA -0.047 4.270 4.320 -0.006 0.000 0.219 143 A C 1.771 179.368 177.584 0.020 0.000 1.158 143 A CA 0.892 52.996 52.037 0.110 0.000 0.661 143 A CB -0.145 18.941 19.000 0.143 0.000 0.801 143 A HN 0.196 nan 8.150 nan 0.000 0.452 144 L N -0.911 120.344 121.223 0.052 0.000 2.629 144 L HA 0.239 4.575 4.340 -0.006 0.000 0.230 144 L C 1.438 178.298 176.870 -0.017 0.000 1.151 144 L CA 0.393 55.231 54.840 -0.003 0.000 0.924 144 L CB -0.226 41.857 42.059 0.041 0.000 1.137 144 L HN 0.529 nan 8.230 nan 0.000 0.457 145 G N 0.350 109.146 108.800 -0.007 0.000 2.160 145 G HA2 -0.236 3.721 3.960 -0.006 0.000 0.251 145 G HA3 -0.236 3.721 3.960 -0.006 0.000 0.251 145 G C 0.019 174.909 174.900 -0.016 0.000 1.008 145 G CA 0.098 45.190 45.100 -0.012 0.000 0.724 145 G HN 0.491 nan 8.290 nan 0.000 0.514 146 E N -0.584 119.605 120.200 -0.018 0.000 2.359 146 E HA 0.421 4.768 4.350 -0.006 0.000 0.266 146 E C -0.868 175.708 176.600 -0.040 0.000 0.920 146 E CA -1.073 55.311 56.400 -0.027 0.000 0.788 146 E CB 1.349 31.033 29.700 -0.028 0.000 1.279 146 E HN 0.150 nan 8.360 nan 0.000 0.438 147 D N -0.253 120.122 120.400 -0.042 0.000 2.458 147 D HA 0.091 4.727 4.640 -0.006 0.000 0.243 147 D C 0.718 176.976 176.300 -0.069 0.000 1.146 147 D CA 0.336 54.303 54.000 -0.056 0.000 0.877 147 D CB 0.737 41.510 40.800 -0.046 0.000 1.176 147 D HN 0.555 nan 8.370 nan 0.000 0.461 148 G N 3.488 112.227 108.800 -0.101 0.000 3.141 148 G HA2 0.106 4.062 3.960 -0.006 0.000 0.218 148 G HA3 0.106 4.062 3.960 -0.006 0.000 0.218 148 G C 0.416 175.264 174.900 -0.085 0.000 1.170 148 G CA -0.277 44.759 45.100 -0.106 0.000 0.769 148 G HN 0.462 nan 8.290 nan 0.000 0.546 149 L N 1.752 122.929 121.223 -0.077 0.000 2.319 149 L HA 0.507 4.844 4.340 -0.006 0.000 0.280 149 L C 0.020 176.858 176.870 -0.054 0.000 1.099 149 L CA -0.728 54.072 54.840 -0.066 0.000 0.828 149 L CB 1.270 43.285 42.059 -0.074 0.000 1.150 149 L HN -0.022 nan 8.230 nan 0.000 0.442 150 V N 1.680 121.566 119.914 -0.048 0.000 2.925 150 V HA 0.679 4.795 4.120 -0.006 0.000 0.311 150 V C -2.648 173.423 176.094 -0.039 0.000 1.104 150 V CA -2.404 59.871 62.300 -0.041 0.000 0.954 150 V CB 1.752 33.550 31.823 -0.041 0.000 1.022 150 V HN 0.474 nan 8.190 nan 0.000 0.427 151 P HA 0.393 nan 4.420 nan 0.000 0.272 151 P C -2.785 174.498 177.300 -0.028 0.000 1.223 151 P CA -1.181 61.905 63.100 -0.023 0.000 0.784 151 P CB -0.248 31.446 31.700 -0.010 0.000 0.923 152 P HA 0.079 nan 4.420 nan 0.000 0.268 152 P C 0.819 178.119 177.300 -0.001 0.000 1.205 152 P CA 1.061 64.140 63.100 -0.036 0.000 0.771 152 P CB 0.168 31.869 31.700 0.003 0.000 0.858 153 G N 1.345 110.148 108.800 0.006 0.000 2.153 153 G HA2 -0.213 3.743 3.960 -0.006 0.000 0.252 153 G HA3 -0.213 3.743 3.960 -0.006 0.000 0.252 153 G C 0.284 175.212 174.900 0.046 0.000 0.994 153 G CA 0.420 45.550 45.100 0.050 0.000 0.698 153 G HN 0.795 nan 8.290 nan 0.000 0.521 154 S N -1.030 114.682 115.700 0.019 0.000 2.704 154 S HA 0.972 5.439 4.470 -0.006 0.000 0.305 154 S C 0.025 174.636 174.600 0.017 0.000 1.107 154 S CA 0.372 58.587 58.200 0.024 0.000 0.993 154 S CB 2.704 65.908 63.200 0.007 0.000 1.110 154 S HN 1.941 nan 8.310 nan 0.000 0.534 155 A N 0.131 122.971 122.820 0.034 0.000 2.479 155 A HA 0.878 5.195 4.320 -0.006 0.000 0.296 155 A C -0.625 176.947 177.584 -0.019 0.000 1.121 155 A CA -0.516 51.539 52.037 0.031 0.000 0.743 155 A CB 1.511 20.593 19.000 0.137 0.000 1.323 155 A HN 2.038 nan 8.150 nan 0.000 0.415 156 V N -2.170 117.694 119.914 -0.084 0.000 2.733 156 V HA 0.898 5.015 4.120 -0.006 0.000 0.306 156 V C -0.232 175.642 176.094 -0.367 0.000 1.084 156 V CA -0.281 61.904 62.300 -0.191 0.000 0.905 156 V CB 0.974 32.718 31.823 -0.132 0.000 1.010 156 V HN 1.999 nan 8.190 nan 0.000 0.424 157 A N 4.302 126.740 122.820 -0.636 0.000 2.317 157 A HA 0.993 5.309 4.320 -0.006 0.000 0.327 157 A C -0.165 177.144 177.584 -0.458 0.000 1.178 157 A CA -0.185 51.303 52.037 -0.915 0.000 0.817 157 A CB 1.564 19.502 19.000 -1.771 0.000 1.189 157 A HN 2.353 nan 8.150 nan 0.000 0.489 158 V N -0.528 119.209 119.914 -0.295 0.000 2.962 158 V HA 0.669 4.786 4.120 -0.006 0.000 0.313 158 V C -0.914 175.165 176.094 -0.025 0.000 1.099 158 V CA -0.851 61.386 62.300 -0.105 0.000 0.971 158 V CB 2.091 33.922 31.823 0.015 0.000 1.028 158 V HN 0.741 nan 8.190 nan 0.000 0.430 159 D N 3.823 124.226 120.400 0.005 0.000 2.494 159 D HA 0.144 4.781 4.640 -0.006 0.000 0.217 159 D C -0.264 176.087 176.300 0.085 0.000 1.153 159 D CA -0.393 53.629 54.000 0.037 0.000 0.954 159 D CB 0.235 41.029 40.800 -0.010 0.000 1.034 159 D HN 0.743 nan 8.370 nan 0.000 0.518 160 W N 5.374 126.634 121.300 -0.068 0.000 2.216 160 W HA 0.220 4.876 4.660 -0.006 0.000 0.326 160 W C -2.109 174.367 176.519 -0.073 0.000 1.319 160 W CA -1.654 55.648 57.345 -0.073 0.000 1.213 160 W CB 1.363 30.787 29.460 -0.060 0.000 1.171 160 W HN 0.335 nan 8.180 nan 0.000 0.557 161 P HA 0.286 nan 4.420 nan 0.000 0.215 161 P C 0.008 176.894 177.300 -0.691 0.000 1.872 161 P CA -0.006 62.211 63.100 -1.471 0.000 0.996 161 P CB 0.369 30.944 31.700 -1.876 0.000 1.772 162 R N 0.690 120.989 120.500 -0.335 0.000 2.167 162 R HA 0.254 4.590 4.340 -0.006 0.000 0.195 162 R C 0.785 177.004 176.300 -0.135 0.000 1.027 162 R CA 0.390 56.359 56.100 -0.218 0.000 1.114 162 R CB 0.431 30.639 30.300 -0.153 0.000 1.075 162 R HN 0.261 nan 8.270 nan 0.000 0.538 163 R N -0.848 119.604 120.500 -0.079 0.000 2.728 163 R HA 0.373 4.710 4.340 -0.006 0.000 0.274 163 R C -1.376 174.906 176.300 -0.030 0.000 1.030 163 R CA -0.860 55.210 56.100 -0.051 0.000 0.876 163 R CB 1.114 31.381 30.300 -0.055 0.000 1.259 163 R HN -0.211 nan 8.270 nan 0.000 0.468 164 V N 2.616 122.507 119.914 -0.038 0.000 2.546 164 V HA 0.192 4.309 4.120 -0.006 0.000 0.284 164 V C 0.992 177.034 176.094 -0.085 0.000 1.050 164 V CA -0.373 61.892 62.300 -0.060 0.000 0.981 164 V CB 1.199 32.988 31.823 -0.056 0.000 0.990 164 V HN 0.664 nan 8.190 nan 0.000 0.474 165 L N 4.518 125.660 121.223 -0.134 0.000 2.269 165 L HA 0.393 4.730 4.340 -0.006 0.000 0.200 165 L C 0.355 177.134 176.870 -0.151 0.000 1.069 165 L CA 0.762 55.517 54.840 -0.141 0.000 0.804 165 L CB 0.527 42.477 42.059 -0.182 0.000 0.987 165 L HN 0.490 nan 8.230 nan 0.000 0.468 166 V N -0.296 119.486 119.914 -0.220 0.000 3.167 166 V HA 0.419 4.535 4.120 -0.006 0.000 0.293 166 V C -1.566 174.418 176.094 -0.185 0.000 1.379 166 V CA -0.646 61.548 62.300 -0.176 0.000 1.019 166 V CB 2.622 34.349 31.823 -0.161 0.000 1.115 166 V HN 0.151 nan 8.190 nan 0.000 0.442 167 R N 3.883 124.322 120.500 -0.102 0.000 2.437 167 R HA 0.692 5.029 4.340 -0.006 0.000 0.310 167 R C -1.568 174.715 176.300 -0.028 0.000 0.955 167 R CA -0.754 55.301 56.100 -0.075 0.000 0.851 167 R CB 2.050 32.318 30.300 -0.054 0.000 1.161 167 R HN 0.499 nan 8.270 nan 0.000 0.446 168 L N 2.260 123.485 121.223 0.002 0.000 2.343 168 L HA 0.671 5.008 4.340 -0.006 0.000 0.278 168 L C -1.237 175.662 176.870 0.048 0.000 0.996 168 L CA -0.247 54.625 54.840 0.053 0.000 0.831 168 L CB 1.720 43.859 42.059 0.133 0.000 1.232 168 L HN 0.781 nan 8.230 nan 0.000 0.413 169 A N 6.043 128.886 122.820 0.037 0.000 2.355 169 A HA 0.854 5.171 4.320 -0.006 0.000 0.317 169 A C -1.384 176.222 177.584 0.037 0.000 1.094 169 A CA -0.561 51.495 52.037 0.032 0.000 0.764 169 A CB 1.074 20.084 19.000 0.016 0.000 1.230 169 A HN 0.711 nan 8.150 nan 0.000 0.448 170 L N 1.679 122.926 121.223 0.040 0.000 2.342 170 L HA 0.530 4.866 4.340 -0.006 0.000 0.271 170 L C -0.745 176.144 176.870 0.032 0.000 1.008 170 L CA -1.020 53.843 54.840 0.039 0.000 0.818 170 L CB 2.048 44.136 42.059 0.048 0.000 1.296 170 L HN 0.637 nan 8.230 nan 0.000 0.427 171 D N 0.000 120.417 120.400 0.028 0.000 6.856 171 D HA 0.000 4.637 4.640 -0.006 0.000 0.175 171 D CA 0.000 54.014 54.000 0.024 0.000 0.868 171 D CB 0.000 40.812 40.800 0.019 0.000 0.688 171 D HN 0.000 nan 8.370 nan 0.000 0.683