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 3dt0_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.150 176.117 0.055 0.000 1.063 16 I CA 0.000 61.334 61.300 0.057 0.000 1.566 16 I CB 0.000 38.019 38.000 0.032 0.000 1.214 17 V N 5.356 125.309 119.914 0.064 0.000 2.384 17 V HA 0.493 4.577 4.120 -0.061 0.000 0.287 17 V C 0.548 176.675 176.094 0.055 0.000 1.020 17 V CA -0.342 61.992 62.300 0.056 0.000 0.850 17 V CB 1.393 33.250 31.823 0.057 0.000 0.987 17 V HN 0.862 nan 8.190 nan 0.000 0.436 18 E N 1.945 122.170 120.200 0.041 0.000 2.553 18 E HA -0.160 4.154 4.350 -0.061 0.000 0.264 18 E C 0.461 177.084 176.600 0.038 0.000 1.068 18 E CA 0.965 57.385 56.400 0.034 0.000 0.774 18 E CB -1.045 28.675 29.700 0.033 0.000 1.349 18 E HN 0.999 nan 8.360 nan 0.000 0.404 19 G N -0.223 108.597 108.800 0.033 0.000 2.828 19 G HA2 0.764 4.688 3.960 -0.061 0.000 0.244 19 G HA3 0.764 4.688 3.960 -0.061 0.000 0.244 19 G C -0.111 174.797 174.900 0.014 0.000 1.365 19 G CA 0.366 45.482 45.100 0.027 0.000 1.041 19 G HN 0.404 nan 8.290 nan 0.000 0.560 20 S N -1.263 114.439 115.700 0.004 0.000 2.638 20 S HA 0.479 4.913 4.470 -0.061 0.000 0.274 20 S C -1.682 172.913 174.600 -0.009 0.000 1.157 20 S CA -0.876 57.326 58.200 0.003 0.000 0.826 20 S CB 1.865 65.070 63.200 0.009 0.000 1.139 20 S HN 0.393 nan 8.310 nan 0.000 0.474 21 D N 1.755 122.158 120.400 0.004 0.000 2.455 21 D HA 0.466 5.069 4.640 -0.061 0.000 0.241 21 D C 0.757 177.067 176.300 0.016 0.000 1.138 21 D CA 0.434 54.438 54.000 0.006 0.000 0.877 21 D CB 0.710 41.541 40.800 0.052 0.000 1.187 21 D HN 0.879 nan 8.370 nan 0.000 0.451 22 A N 2.828 125.644 122.820 -0.007 0.000 2.448 22 A HA 0.063 4.346 4.320 -0.061 0.000 0.239 22 A C 0.540 178.198 177.584 0.122 0.000 1.080 22 A CA -0.092 51.953 52.037 0.013 0.000 0.779 22 A CB 0.152 19.122 19.000 -0.049 0.000 1.026 22 A HN 0.547 nan 8.150 nan 0.000 0.499 23 E N 0.434 120.652 120.200 0.029 0.000 2.349 23 E HA 0.263 4.577 4.350 -0.061 0.000 0.265 23 E C -0.306 176.274 176.600 -0.034 0.000 1.064 23 E CA -0.755 55.643 56.400 -0.004 0.000 0.886 23 E CB 0.566 30.242 29.700 -0.039 0.000 1.036 23 E HN 0.450 nan 8.360 nan 0.000 0.413 24 I N 2.056 122.549 120.570 -0.127 0.000 2.752 24 I HA -0.057 4.076 4.170 -0.061 0.000 0.289 24 I C 1.615 177.697 176.117 -0.058 0.000 1.197 24 I CA 1.105 62.331 61.300 -0.124 0.000 1.432 24 I CB -0.698 37.232 38.000 -0.118 0.000 1.359 24 I HN 0.925 nan 8.210 nan 0.000 0.571 25 G N 5.237 114.019 108.800 -0.031 0.000 2.184 25 G HA2 -0.371 3.552 3.960 -0.061 0.000 0.264 25 G HA3 -0.371 3.552 3.960 -0.061 0.000 0.264 25 G C 1.098 175.830 174.900 -0.280 0.000 0.975 25 G CA 0.619 45.632 45.100 -0.146 0.000 0.642 25 G HN 0.574 nan 8.290 nan 0.000 0.536 26 M N 0.054 119.502 119.600 -0.255 0.000 2.108 26 M HA 0.073 4.516 4.480 -0.061 0.000 0.261 26 M C 1.426 177.332 176.300 -0.657 0.000 1.066 26 M CA 2.078 57.163 55.300 -0.357 0.000 1.107 26 M CB 0.076 32.533 32.600 -0.237 0.000 1.356 26 M HN 0.242 nan 8.290 nan 0.000 0.406 27 S N -0.073 115.217 115.700 -0.684 0.000 2.139 27 S HA 0.300 4.734 4.470 -0.061 0.000 0.183 27 S C -1.963 172.001 174.600 -1.060 0.000 1.473 27 S CA -1.252 56.290 58.200 -1.097 0.000 1.263 27 S CB 0.548 63.373 63.200 -0.625 0.000 1.170 27 S HN 0.226 nan 8.310 nan 0.000 0.430 28 P HA 0.020 nan 4.420 nan 0.000 0.239 28 P C 0.568 177.693 177.300 -0.291 0.000 1.184 28 P CA 0.379 63.167 63.100 -0.520 0.000 0.760 28 P CB -0.283 31.176 31.700 -0.403 0.000 0.884 29 W N -0.976 120.302 121.300 -0.037 0.000 3.290 29 W HA 0.414 5.042 4.660 -0.052 0.000 0.287 29 W C 0.631 177.168 176.519 0.031 0.000 1.288 29 W CA -0.611 56.729 57.345 -0.007 0.000 1.725 29 W CB -1.329 28.119 29.460 -0.020 0.000 1.103 29 W HN -0.149 nan 8.180 nan 0.000 0.670 30 Q N 2.143 121.955 119.800 0.020 0.000 2.313 30 Q HA 0.340 4.643 4.340 -0.061 0.000 0.266 30 Q C -0.589 175.542 176.000 0.219 0.000 0.989 30 Q CA 0.154 56.015 55.803 0.097 0.000 0.890 30 Q CB 1.001 29.665 28.738 -0.123 0.000 1.200 30 Q HN 0.100 nan 8.270 nan 0.000 0.396 31 V N 4.717 124.798 119.914 0.277 0.000 2.960 31 V HA 0.515 4.599 4.120 -0.061 0.000 0.315 31 V C -0.445 175.896 176.094 0.413 0.000 1.087 31 V CA -0.997 61.487 62.300 0.307 0.000 0.982 31 V CB 2.020 33.985 31.823 0.236 0.000 1.039 31 V HN 0.917 nan 8.190 nan 0.000 0.437 32 M N 3.409 123.195 119.600 0.310 0.000 2.190 32 M HA 0.510 4.953 4.480 -0.061 0.000 0.312 32 M C -1.460 174.957 176.300 0.194 0.000 0.990 32 M CA -0.597 54.855 55.300 0.254 0.000 0.927 32 M CB 1.290 33.865 32.600 -0.042 0.000 1.571 32 M HN 0.606 nan 8.290 nan 0.000 0.427 33 L N 5.886 127.230 121.223 0.202 0.000 2.342 33 L HA 0.322 4.626 4.340 -0.061 0.000 0.285 33 L C -1.477 175.511 176.870 0.197 0.000 1.095 33 L CA 0.014 54.955 54.840 0.168 0.000 0.843 33 L CB 0.216 42.347 42.059 0.121 0.000 1.201 33 L HN 0.719 nan 8.230 nan 0.000 0.445 34 F N 5.017 124.973 119.950 0.011 0.000 2.450 34 F HA 0.448 4.949 4.527 -0.042 0.000 0.332 34 F C 0.664 176.457 175.800 -0.011 0.000 1.093 34 F CA -0.649 57.343 58.000 -0.013 0.000 1.003 34 F CB 1.147 40.129 39.000 -0.030 0.000 1.151 34 F HN 0.441 nan 8.300 nan 0.000 0.474 35 R N 1.392 121.457 120.500 -0.725 0.000 2.584 35 R HA 0.200 4.503 4.340 -0.061 0.000 0.253 35 R C -0.306 175.632 176.300 -0.603 0.000 1.251 35 R CA -0.548 55.228 56.100 -0.539 0.000 1.129 35 R CB 1.096 31.131 30.300 -0.442 0.000 1.239 35 R HN 0.637 nan 8.270 nan 0.000 0.595 36 S N 2.065 117.689 115.700 -0.127 0.000 2.509 36 S HA 0.092 4.526 4.470 -0.061 0.000 0.287 36 S C -1.923 172.613 174.600 -0.108 0.000 1.248 36 S CA -1.260 56.879 58.200 -0.101 0.000 1.089 36 S CB 0.111 63.274 63.200 -0.061 0.000 0.900 36 S HN 0.248 nan 8.310 nan 0.000 0.496 37 P HA 0.205 nan 4.420 nan 0.000 0.290 37 P C -0.878 176.297 177.300 -0.209 0.000 1.276 37 P CA -0.635 62.395 63.100 -0.117 0.000 0.808 37 P CB 0.577 32.229 31.700 -0.081 0.000 0.966 38 Q N 2.674 122.346 119.800 -0.214 0.000 2.436 38 Q HA -0.009 4.295 4.340 -0.061 0.000 0.326 38 Q C 0.289 176.019 176.000 -0.450 0.000 1.079 38 Q CA 1.243 56.798 55.803 -0.414 0.000 1.049 38 Q CB -0.079 28.704 28.738 0.076 0.000 1.047 38 Q HN 0.607 nan 8.270 nan 0.000 0.386 39 E N 0.474 120.083 120.200 -0.985 0.000 2.398 39 E HA 0.269 4.582 4.350 -0.061 0.000 0.280 39 E C -1.466 175.005 176.600 -0.215 0.000 1.122 39 E CA -1.021 55.194 56.400 -0.308 0.000 0.873 39 E CB 0.327 29.937 29.700 -0.150 0.000 1.294 39 E HN 0.292 nan 8.360 nan 0.000 0.435 40 L N 1.651 122.934 121.223 0.098 0.000 2.499 40 L HA 0.185 4.488 4.340 -0.061 0.000 0.273 40 L C -0.299 176.605 176.870 0.057 0.000 1.195 40 L CA 0.406 55.327 54.840 0.135 0.000 0.882 40 L CB 0.521 42.654 42.059 0.124 0.000 1.133 40 L HN 0.825 nan 8.230 nan 0.000 0.483 41 L N 3.695 124.962 121.223 0.074 0.000 2.653 41 L HA 0.326 4.629 4.340 -0.061 0.000 0.230 41 L C -0.082 176.837 176.870 0.082 0.000 1.055 41 L CA 0.153 55.019 54.840 0.043 0.000 0.880 41 L CB 0.621 42.684 42.059 0.005 0.000 1.195 41 L HN 0.768 nan 8.230 nan 0.000 0.492 42 c N -2.099 116.576 118.600 0.125 0.000 3.176 42 c HA 0.522 5.056 4.570 -0.061 0.000 0.343 42 c C 0.256 174.467 174.090 0.201 0.000 1.332 42 c CA -0.883 55.527 56.329 0.135 0.000 1.200 42 c CB 0.800 43.352 42.510 0.069 0.000 1.440 42 c HN 0.431 nan 8.230 nan 0.000 0.458 43 G N 0.355 109.273 108.800 0.197 0.000 2.547 43 G HA2 0.884 4.807 3.960 -0.061 0.000 0.291 43 G HA3 0.884 4.807 3.960 -0.061 0.000 0.291 43 G C -0.506 174.510 174.900 0.192 0.000 1.211 43 G CA 0.494 45.731 45.100 0.229 0.000 0.950 43 G HN 1.853 nan 8.290 nan 0.000 0.504 44 A N -0.870 122.075 122.820 0.209 0.000 2.515 44 A HA 0.798 5.081 4.320 -0.061 0.000 0.292 44 A C -0.436 177.279 177.584 0.219 0.000 1.065 44 A CA 0.148 52.303 52.037 0.198 0.000 0.641 44 A CB 0.856 19.971 19.000 0.192 0.000 1.306 44 A HN 2.158 nan 8.150 nan 0.000 0.441 45 S N -0.571 115.260 115.700 0.218 0.000 2.546 45 S HA 0.709 5.143 4.470 -0.061 0.000 0.274 45 S C -1.253 173.487 174.600 0.233 0.000 1.121 45 S CA -0.583 57.761 58.200 0.240 0.000 0.887 45 S CB 1.463 64.787 63.200 0.208 0.000 1.094 45 S HN 1.881 nan 8.310 nan 0.000 0.474 46 L N 2.876 124.253 121.223 0.256 0.000 2.265 46 L HA 0.611 4.915 4.340 -0.061 0.000 0.288 46 L C 0.208 177.194 176.870 0.192 0.000 1.058 46 L CA -0.387 54.590 54.840 0.230 0.000 0.809 46 L CB 0.686 42.877 42.059 0.220 0.000 1.179 46 L HN 0.860 nan 8.230 nan 0.000 0.429 47 I N 0.973 121.663 120.570 0.200 0.000 4.154 47 I HA 0.524 4.657 4.170 -0.061 0.000 0.334 47 I C 0.336 176.562 176.117 0.182 0.000 1.371 47 I CA 0.015 61.404 61.300 0.149 0.000 1.110 47 I CB 0.359 38.438 38.000 0.131 0.000 1.085 47 I HN 0.498 nan 8.210 nan 0.000 0.398 48 S N 0.848 116.704 115.700 0.261 0.000 2.636 48 S HA 0.175 4.608 4.470 -0.061 0.000 0.266 48 S C -0.631 174.200 174.600 0.386 0.000 1.147 48 S CA 0.031 58.428 58.200 0.328 0.000 0.815 48 S CB 1.022 64.459 63.200 0.395 0.000 1.119 48 S HN 0.441 nan 8.310 nan 0.000 0.470 49 D N 0.392 120.988 120.400 0.328 0.000 2.363 49 D HA 0.142 4.745 4.640 -0.061 0.000 0.226 49 D C 1.170 177.508 176.300 0.064 0.000 1.020 49 D CA 0.947 55.042 54.000 0.159 0.000 0.892 49 D CB -0.153 40.496 40.800 -0.251 0.000 0.900 49 D HN 0.478 nan 8.370 nan 0.000 0.531 50 R N -0.713 119.820 120.500 0.055 0.000 2.544 50 R HA 0.337 4.640 4.340 -0.061 0.000 0.303 50 R C -0.309 175.797 176.300 -0.324 0.000 0.939 50 R CA -0.219 55.777 56.100 -0.175 0.000 1.102 50 R CB -0.652 29.469 30.300 -0.299 0.000 1.440 50 R HN 0.170 nan 8.270 nan 0.000 0.532 51 W N -0.317 121.042 121.300 0.097 0.000 2.656 51 W HA 0.666 5.290 4.660 -0.060 0.000 0.327 51 W C -0.632 175.955 176.519 0.113 0.000 1.041 51 W CA -1.009 56.391 57.345 0.093 0.000 1.229 51 W CB 2.333 31.831 29.460 0.062 0.000 1.397 51 W HN -0.111 nan 8.180 nan 0.000 0.479 52 V N 5.059 125.180 119.914 0.346 0.000 2.459 52 V HA 0.398 4.482 4.120 -0.061 0.000 0.295 52 V C -0.561 175.704 176.094 0.285 0.000 1.029 52 V CA -1.043 61.420 62.300 0.273 0.000 0.874 52 V CB 1.345 33.292 31.823 0.208 0.000 0.985 52 V HN 0.369 nan 8.190 nan 0.000 0.438 53 L N 4.747 126.117 121.223 0.245 0.000 2.307 53 L HA 0.871 5.174 4.340 -0.061 0.000 0.282 53 L C -0.019 176.972 176.870 0.201 0.000 1.051 53 L CA 1.036 56.014 54.840 0.230 0.000 0.804 53 L CB 1.768 43.951 42.059 0.205 0.000 1.197 53 L HN 0.854 nan 8.230 nan 0.000 0.431 54 T N 2.863 117.530 114.554 0.188 0.000 2.671 54 T HA 0.778 5.092 4.350 -0.061 0.000 0.300 54 T C -1.431 173.319 174.700 0.082 0.000 1.238 54 T CA -0.104 62.075 62.100 0.130 0.000 1.020 54 T CB 1.067 69.999 68.868 0.106 0.000 1.503 54 T HN 0.912 nan 8.240 nan 0.000 0.497 55 A N 0.955 123.771 122.820 -0.007 0.000 2.320 55 A HA 0.693 4.977 4.320 -0.061 0.000 0.287 55 A C 1.565 179.019 177.584 -0.216 0.000 1.181 55 A CA 0.299 52.280 52.037 -0.094 0.000 0.831 55 A CB 0.096 18.988 19.000 -0.180 0.000 1.102 55 A HN 1.265 nan 8.150 nan 0.000 0.513 56 A N 1.994 124.669 122.820 -0.241 0.000 1.927 56 A HA -0.240 4.043 4.320 -0.061 0.000 0.220 56 A C 1.814 179.171 177.584 -0.378 0.000 1.185 56 A CA 2.038 53.793 52.037 -0.471 0.000 0.639 56 A CB -1.084 17.231 19.000 -1.140 0.000 0.820 56 A HN 1.119 nan 8.150 nan 0.000 0.451 57 H N -2.136 116.846 119.070 -0.146 0.000 2.559 57 H HA -0.023 4.497 4.556 -0.060 0.000 0.273 57 H C 1.828 177.194 175.328 0.062 0.000 1.000 57 H CA 1.148 57.258 56.048 0.104 0.000 1.195 57 H CB -0.805 29.098 29.762 0.235 0.000 1.368 57 H HN 0.437 nan 8.280 nan 0.000 0.592 58 c N 1.201 119.608 118.600 -0.321 0.000 2.446 58 c HA 0.168 4.702 4.570 -0.061 0.000 0.279 58 c C 1.587 175.647 174.090 -0.050 0.000 1.366 58 c CA -0.074 56.149 56.329 -0.175 0.000 1.763 58 c CB -0.626 41.774 42.510 -0.183 0.000 1.929 58 c HN 0.368 nan 8.230 nan 0.000 0.509 59 L N -0.397 120.797 121.223 -0.049 0.000 2.365 59 L HA 0.414 4.718 4.340 -0.061 0.000 0.267 59 L C 0.408 177.272 176.870 -0.010 0.000 1.033 59 L CA 0.007 54.834 54.840 -0.022 0.000 0.802 59 L CB 0.901 42.949 42.059 -0.018 0.000 1.267 59 L HN -0.037 nan 8.230 nan 0.000 0.457 60 T N -1.296 113.239 114.554 -0.032 0.000 2.952 60 T HA 0.186 4.499 4.350 -0.061 0.000 0.286 60 T C 0.774 175.454 174.700 -0.033 0.000 1.024 60 T CA -0.367 61.711 62.100 -0.036 0.000 1.029 60 T CB 1.381 70.225 68.868 -0.040 0.000 1.094 60 T HN 0.645 nan 8.240 nan 0.000 0.515 61 E N 1.661 121.837 120.200 -0.040 0.000 2.082 61 E HA -0.245 4.069 4.350 -0.061 0.000 0.215 61 E C 2.007 178.592 176.600 -0.024 0.000 1.048 61 E CA 2.488 58.868 56.400 -0.034 0.000 0.869 61 E CB -0.195 29.474 29.700 -0.051 0.000 0.773 61 E HN 0.633 nan 8.360 nan 0.000 0.466 62 N N 0.667 119.350 118.700 -0.028 0.000 2.184 62 N HA -0.205 4.498 4.740 -0.061 0.000 0.190 62 N C 1.126 176.623 175.510 -0.021 0.000 1.011 62 N CA 1.535 54.571 53.050 -0.023 0.000 0.867 62 N CB -0.377 38.095 38.487 -0.026 0.000 0.993 62 N HN 0.245 nan 8.380 nan 0.000 0.433 63 D N 0.386 120.771 120.400 -0.025 0.000 2.310 63 D HA 0.106 4.710 4.640 -0.061 0.000 0.212 63 D C 0.282 176.565 176.300 -0.027 0.000 0.965 63 D CA 0.636 54.618 54.000 -0.030 0.000 0.879 63 D CB 0.199 40.978 40.800 -0.035 0.000 0.921 63 D HN 0.212 nan 8.370 nan 0.000 0.510 64 L N -0.256 120.963 121.223 -0.008 0.000 2.309 64 L HA 0.517 4.820 4.340 -0.061 0.000 0.261 64 L C -0.680 176.218 176.870 0.047 0.000 1.021 64 L CA -0.929 53.919 54.840 0.014 0.000 0.823 64 L CB 2.166 44.239 42.059 0.022 0.000 1.366 64 L HN -0.258 nan 8.230 nan 0.000 0.423 65 L N 1.344 122.626 121.223 0.099 0.000 2.362 65 L HA 0.607 4.911 4.340 -0.061 0.000 0.271 65 L C -0.960 175.998 176.870 0.147 0.000 1.002 65 L CA -0.903 54.017 54.840 0.133 0.000 0.818 65 L CB 2.535 44.720 42.059 0.211 0.000 1.298 65 L HN 0.229 nan 8.230 nan 0.000 0.420 66 V N 3.594 123.571 119.914 0.105 0.000 2.347 66 V HA 0.432 4.515 4.120 -0.061 0.000 0.280 66 V C -0.326 175.816 176.094 0.080 0.000 1.021 66 V CA -0.443 61.920 62.300 0.105 0.000 0.847 66 V CB 1.593 33.472 31.823 0.095 0.000 0.990 66 V HN 0.670 nan 8.190 nan 0.000 0.444 67 R N 6.232 126.770 120.500 0.065 0.000 2.288 67 R HA 0.641 4.944 4.340 -0.061 0.000 0.326 67 R C -1.094 175.241 176.300 0.060 0.000 0.959 67 R CA -0.458 55.651 56.100 0.014 0.000 0.834 67 R CB 1.585 31.816 30.300 -0.115 0.000 1.157 67 R HN 0.554 nan 8.270 nan 0.000 0.470 68 I N 0.615 121.234 120.570 0.082 0.000 2.577 68 I HA 0.454 4.588 4.170 -0.061 0.000 0.305 68 I C 1.154 177.331 176.117 0.099 0.000 0.986 68 I CA -0.344 61.029 61.300 0.121 0.000 1.189 68 I CB 1.879 39.964 38.000 0.141 0.000 1.355 68 I HN 0.840 nan 8.210 nan 0.000 0.476 69 G N 2.700 111.576 108.800 0.127 0.000 2.149 69 G HA2 -0.222 3.701 3.960 -0.061 0.000 0.235 69 G HA3 -0.222 3.701 3.960 -0.061 0.000 0.235 69 G C 0.037 174.989 174.900 0.087 0.000 1.018 69 G CA -0.432 44.739 45.100 0.117 0.000 0.728 69 G HN 0.567 nan 8.290 nan 0.000 0.508 70 K N -0.968 119.531 120.400 0.164 0.000 2.172 70 K HA 0.509 4.793 4.320 -0.061 0.000 0.276 70 K C 0.846 177.672 176.600 0.377 0.000 1.013 70 K CA -0.576 55.804 56.287 0.155 0.000 0.913 70 K CB 1.103 33.587 32.500 -0.028 0.000 1.055 70 K HN 0.340 nan 8.250 nan 0.000 0.461 71 H N 0.404 119.560 119.070 0.145 0.000 2.393 71 H HA 0.131 4.638 4.556 -0.081 0.000 0.301 71 H C 0.347 175.838 175.328 0.272 0.000 1.019 71 H CA 0.584 56.746 56.048 0.190 0.000 1.311 71 H CB 0.542 30.324 29.762 0.034 0.000 1.475 71 H HN 0.455 nan 8.280 nan 0.000 0.572 72 S N 0.226 115.994 115.700 0.112 0.000 2.564 72 S HA 0.093 4.527 4.470 -0.061 0.000 0.278 72 S C 1.423 175.926 174.600 -0.161 0.000 1.333 72 S CA -0.337 57.864 58.200 0.002 0.000 1.048 72 S CB 0.837 64.023 63.200 -0.022 0.000 0.900 72 S HN 0.561 nan 8.310 nan 0.000 0.505 73 R N 1.840 122.245 120.500 -0.159 0.000 2.062 73 R HA -0.045 4.258 4.340 -0.061 0.000 0.226 73 R C 2.097 178.215 176.300 -0.305 0.000 1.125 73 R CA 2.018 57.865 56.100 -0.421 0.000 0.966 73 R CB -0.716 29.497 30.300 -0.145 0.000 0.861 73 R HN 0.836 nan 8.270 nan 0.000 0.433 74 T N -1.861 112.606 114.554 -0.144 0.000 2.983 74 T HA 0.207 4.521 4.350 -0.061 0.000 0.250 74 T C 1.302 175.951 174.700 -0.085 0.000 1.037 74 T CA 0.392 62.440 62.100 -0.086 0.000 1.142 74 T CB -0.542 68.309 68.868 -0.028 0.000 0.876 74 T HN 0.320 nan 8.240 nan 0.000 0.455 75 R N 0.645 121.100 120.500 -0.076 0.000 2.623 75 R HA 0.413 4.717 4.340 -0.061 0.000 0.271 75 R C 0.214 176.478 176.300 -0.059 0.000 1.043 75 R CA -0.113 55.956 56.100 -0.051 0.000 1.083 75 R CB -1.030 29.239 30.300 -0.052 0.000 0.974 75 R HN 0.616 nan 8.270 nan 0.000 0.436 76 Y N 1.215 121.436 120.300 -0.133 0.000 2.786 76 Y HA 0.580 5.102 4.550 -0.046 0.000 0.466 76 Y C 0.688 176.515 175.900 -0.121 0.000 1.433 76 Y CA -0.245 57.764 58.100 -0.153 0.000 1.983 76 Y CB 0.687 39.068 38.460 -0.132 0.000 1.771 76 Y HN 0.835 nan 8.280 nan 0.000 0.667 77 R N 0.681 120.803 120.500 -0.630 0.000 2.563 77 R HA 0.212 4.516 4.340 -0.061 0.000 0.262 77 R C -0.934 175.222 176.300 -0.240 0.000 1.128 77 R CA -0.080 55.788 56.100 -0.386 0.000 0.969 77 R CB 0.488 30.712 30.300 -0.127 0.000 1.251 77 R HN 0.805 nan 8.270 nan 0.000 0.442 78 N N 1.915 120.520 118.700 -0.158 0.000 2.900 78 N HA -0.226 4.477 4.740 -0.061 0.000 0.240 78 N C 0.185 175.626 175.510 -0.116 0.000 0.953 78 N CA 2.166 55.160 53.050 -0.093 0.000 0.950 78 N CB -1.016 37.431 38.487 -0.067 0.000 1.102 78 N HN 0.653 nan 8.380 nan 0.000 0.593 79 I N -0.266 120.177 120.570 -0.210 0.000 3.518 79 I HA 0.028 4.161 4.170 -0.061 0.000 0.260 79 I C 1.006 177.024 176.117 -0.164 0.000 1.148 79 I CA -0.141 61.010 61.300 -0.249 0.000 1.440 79 I CB 0.102 37.827 38.000 -0.459 0.000 1.485 79 I HN 0.151 nan 8.210 nan 0.000 0.456 80 E N 2.966 123.029 120.200 -0.228 0.000 2.374 80 E HA 0.248 4.562 4.350 -0.061 0.000 0.260 80 E C -0.847 175.717 176.600 -0.060 0.000 1.101 80 E CA -0.457 55.858 56.400 -0.140 0.000 0.907 80 E CB 0.896 30.471 29.700 -0.209 0.000 1.014 80 E HN -0.087 nan 8.360 nan 0.000 0.427 81 K N 2.332 122.741 120.400 0.014 0.000 2.371 81 K HA 0.495 4.778 4.320 -0.061 0.000 0.251 81 K C -0.707 175.930 176.600 0.061 0.000 0.934 81 K CA -0.698 55.621 56.287 0.054 0.000 0.798 81 K CB 1.697 34.239 32.500 0.069 0.000 1.204 81 K HN 0.569 nan 8.250 nan 0.000 0.427 82 I N 1.086 121.699 120.570 0.072 0.000 2.441 82 I HA 0.354 4.488 4.170 -0.061 0.000 0.295 82 I C -0.130 176.015 176.117 0.045 0.000 0.994 82 I CA -0.432 60.899 61.300 0.052 0.000 1.144 82 I CB 2.000 40.024 38.000 0.039 0.000 1.314 82 I HN 0.371 nan 8.210 nan 0.000 0.445 83 S N 5.537 121.265 115.700 0.046 0.000 2.599 83 S HA 0.649 5.082 4.470 -0.061 0.000 0.287 83 S C -0.590 174.028 174.600 0.029 0.000 1.105 83 S CA -0.840 57.380 58.200 0.032 0.000 0.899 83 S CB 2.093 65.311 63.200 0.030 0.000 1.100 83 S HN 0.441 nan 8.310 nan 0.000 0.482 84 M N 1.955 121.561 119.600 0.010 0.000 2.318 84 M HA 0.436 4.880 4.480 -0.061 0.000 0.347 84 M C -1.038 175.254 176.300 -0.012 0.000 1.175 84 M CA -0.375 54.927 55.300 0.002 0.000 1.075 84 M CB 0.653 33.249 32.600 -0.006 0.000 1.614 84 M HN 0.437 nan 8.290 nan 0.000 0.456 85 L N 2.075 123.291 121.223 -0.011 0.000 2.331 85 L HA 0.213 4.516 4.340 -0.061 0.000 0.278 85 L C 1.120 177.960 176.870 -0.050 0.000 1.106 85 L CA -0.137 54.687 54.840 -0.027 0.000 0.824 85 L CB 0.651 42.704 42.059 -0.010 0.000 1.142 85 L HN 0.797 nan 8.230 nan 0.000 0.443 86 E N 2.313 122.466 120.200 -0.078 0.000 2.250 86 E HA -0.009 4.305 4.350 -0.061 0.000 0.192 86 E C 0.073 176.620 176.600 -0.088 0.000 0.986 86 E CA 0.527 56.879 56.400 -0.080 0.000 0.849 86 E CB 0.580 30.221 29.700 -0.100 0.000 0.797 86 E HN 0.505 nan 8.360 nan 0.000 0.482 87 K N -0.193 120.149 120.400 -0.097 0.000 2.610 87 K HA 0.329 4.612 4.320 -0.061 0.000 0.267 87 K C -2.106 174.391 176.600 -0.171 0.000 0.943 87 K CA -0.305 55.870 56.287 -0.186 0.000 0.862 87 K CB 0.980 33.317 32.500 -0.273 0.000 1.376 87 K HN 0.036 nan 8.250 nan 0.000 0.412 88 I N 4.133 124.553 120.570 -0.250 0.000 2.359 88 I HA 0.400 4.534 4.170 -0.061 0.000 0.294 88 I C -0.995 174.962 176.117 -0.267 0.000 0.987 88 I CA -0.468 60.765 61.300 -0.113 0.000 1.225 88 I CB 1.056 39.032 38.000 -0.040 0.000 1.366 88 I HN 0.511 nan 8.210 nan 0.000 0.466 89 Y N 6.678 127.077 120.300 0.165 0.000 2.376 89 Y HA 0.553 5.067 4.550 -0.062 0.000 0.326 89 Y C -0.358 175.771 175.900 0.381 0.000 0.970 89 Y CA -0.554 57.684 58.100 0.231 0.000 1.248 89 Y CB 1.126 39.707 38.460 0.202 0.000 1.117 89 Y HN 0.335 nan 8.280 nan 0.000 0.476 90 I N 2.265 123.078 120.570 0.404 0.000 2.392 90 I HA 0.203 4.337 4.170 -0.061 0.000 0.295 90 I C 0.156 176.398 176.117 0.208 0.000 0.985 90 I CA -0.783 60.678 61.300 0.270 0.000 1.221 90 I CB 0.984 39.062 38.000 0.130 0.000 1.366 90 I HN 0.576 nan 8.210 nan 0.000 0.467 91 H N 7.807 126.708 119.070 -0.282 0.000 3.125 91 H HA 0.008 4.527 4.556 -0.061 0.000 0.310 91 H C -1.590 173.640 175.328 -0.163 0.000 0.980 91 H CA -0.513 55.138 56.048 -0.662 0.000 1.422 91 H CB 0.883 30.168 29.762 -0.795 0.000 1.432 91 H HN 0.307 nan 8.280 nan 0.000 0.577 92 P HA -0.095 nan 4.420 nan 0.000 0.226 92 P C -0.089 177.262 177.300 0.085 0.000 1.153 92 P CA 1.256 64.329 63.100 -0.046 0.000 0.777 92 P CB 0.385 32.035 31.700 -0.084 0.000 0.794 93 R N -1.418 119.240 120.500 0.264 0.000 2.748 93 R HA 0.171 4.475 4.340 -0.061 0.000 0.395 93 R C -0.233 176.183 176.300 0.193 0.000 1.128 93 R CA -0.722 55.502 56.100 0.206 0.000 1.042 93 R CB -0.372 30.021 30.300 0.154 0.000 1.392 93 R HN 0.055 nan 8.270 nan 0.000 0.582 94 Y N 2.314 122.675 120.300 0.102 0.000 2.677 94 Y HA -0.003 4.511 4.550 -0.060 0.000 0.335 94 Y C 0.096 176.005 175.900 0.015 0.000 1.162 94 Y CA -0.666 57.463 58.100 0.047 0.000 1.483 94 Y CB 0.099 38.637 38.460 0.129 0.000 1.209 94 Y HN -0.006 nan 8.280 nan 0.000 0.528 95 N N 8.548 127.104 118.700 -0.239 0.000 3.034 95 N HA 0.001 4.704 4.740 -0.061 0.000 0.265 95 N C -0.040 175.113 175.510 -0.594 0.000 1.166 95 N CA -0.388 52.397 53.050 -0.442 0.000 1.081 95 N CB -0.276 38.053 38.487 -0.262 0.000 1.378 95 N HN 0.823 nan 8.380 nan 0.000 0.520 96 W N 2.809 123.576 121.300 -0.888 0.000 2.888 96 W HA 0.141 4.765 4.660 -0.060 0.000 0.412 96 W C 0.873 177.188 176.519 -0.340 0.000 0.916 96 W CA -0.577 56.366 57.345 -0.670 0.000 2.070 96 W CB -0.704 28.372 29.460 -0.640 0.000 0.838 96 W HN 0.445 nan 8.180 nan 0.000 0.717 97 E N 3.094 123.081 120.200 -0.354 0.000 2.164 97 E HA -0.346 3.968 4.350 -0.061 0.000 0.233 97 E C 1.167 177.584 176.600 -0.305 0.000 1.073 97 E CA 2.977 59.209 56.400 -0.280 0.000 0.941 97 E CB -0.183 29.365 29.700 -0.253 0.000 0.820 97 E HN 0.439 nan 8.360 nan 0.000 0.486 98 N N -0.736 117.777 118.700 -0.311 0.000 2.194 98 N HA 0.033 4.736 4.740 -0.061 0.000 0.231 98 N C -0.009 175.271 175.510 -0.383 0.000 1.247 98 N CA -0.111 52.694 53.050 -0.408 0.000 0.884 98 N CB 0.656 38.962 38.487 -0.301 0.000 1.146 98 N HN 0.186 nan 8.380 nan 0.000 0.516 99 L N 0.734 121.814 121.223 -0.238 0.000 3.717 99 L HA -0.195 4.109 4.340 -0.061 0.000 0.411 99 L C -0.678 176.259 176.870 0.111 0.000 1.233 99 L CA 0.126 54.957 54.840 -0.016 0.000 0.917 99 L CB -2.344 39.705 42.059 -0.016 0.000 1.902 99 L HN 0.358 nan 8.230 nan 0.000 0.894 100 D N 0.700 121.109 120.400 0.015 0.000 2.424 100 D HA 0.345 4.948 4.640 -0.061 0.000 0.244 100 D C 0.968 177.305 176.300 0.061 0.000 1.134 100 D CA 0.276 54.299 54.000 0.038 0.000 0.881 100 D CB 0.355 41.135 40.800 -0.033 0.000 1.191 100 D HN 0.255 nan 8.370 nan 0.000 0.445 101 R N 1.666 122.162 120.500 -0.006 0.000 3.423 101 R HA -0.202 4.101 4.340 -0.061 0.000 0.271 101 R C -0.736 175.551 176.300 -0.021 0.000 1.093 101 R CA 0.481 56.474 56.100 -0.179 0.000 0.730 101 R CB -1.475 28.486 30.300 -0.565 0.000 1.190 101 R HN 0.425 nan 8.270 nan 0.000 0.437 102 D N 1.326 121.803 120.400 0.128 0.000 2.541 102 D HA 0.269 4.872 4.640 -0.061 0.000 0.231 102 D C -0.167 176.151 176.300 0.029 0.000 1.163 102 D CA 0.361 54.453 54.000 0.154 0.000 1.077 102 D CB 0.083 41.084 40.800 0.335 0.000 1.110 102 D HN 0.390 nan 8.370 nan 0.000 0.499 103 I N 0.893 121.406 120.570 -0.095 0.000 2.841 103 I HA 0.645 4.778 4.170 -0.061 0.000 0.298 103 I C -1.871 174.256 176.117 0.017 0.000 1.304 103 I CA -0.603 60.694 61.300 -0.004 0.000 1.019 103 I CB 1.758 39.785 38.000 0.044 0.000 1.282 103 I HN 0.256 nan 8.210 nan 0.000 0.432 104 A N 6.888 129.828 122.820 0.200 0.000 2.594 104 A HA 0.782 5.065 4.320 -0.061 0.000 0.295 104 A C -2.185 175.642 177.584 0.405 0.000 1.071 104 A CA -0.494 51.746 52.037 0.339 0.000 0.685 104 A CB 1.723 20.816 19.000 0.155 0.000 1.285 104 A HN 0.609 nan 8.150 nan 0.000 0.405 105 L N 1.534 123.047 121.223 0.484 0.000 2.329 105 L HA 0.673 4.976 4.340 -0.061 0.000 0.279 105 L C -0.461 176.707 176.870 0.497 0.000 1.014 105 L CA -0.252 54.839 54.840 0.419 0.000 0.814 105 L CB 1.858 44.050 42.059 0.222 0.000 1.257 105 L HN 0.749 nan 8.230 nan 0.000 0.424 106 M N 3.837 123.715 119.600 0.463 0.000 2.053 106 M HA 0.343 4.786 4.480 -0.061 0.000 0.297 106 M C -0.667 175.754 176.300 0.202 0.000 0.921 106 M CA -0.557 54.932 55.300 0.316 0.000 0.918 106 M CB 1.874 34.586 32.600 0.185 0.000 1.499 106 M HN 0.358 nan 8.290 nan 0.000 0.422 107 K N 3.921 124.311 120.400 -0.018 0.000 2.379 107 K HA 0.457 4.740 4.320 -0.061 0.000 0.284 107 K C -0.990 175.402 176.600 -0.347 0.000 1.044 107 K CA -0.209 55.662 56.287 -0.693 0.000 0.974 107 K CB 0.699 32.673 32.500 -0.876 0.000 0.962 107 K HN 0.688 nan 8.250 nan 0.000 0.474 108 L N 4.602 125.616 121.223 -0.347 0.000 2.418 108 L HA 0.186 4.490 4.340 -0.061 0.000 0.265 108 L C 1.528 178.298 176.870 -0.166 0.000 1.143 108 L CA -0.424 54.313 54.840 -0.173 0.000 0.809 108 L CB 0.948 42.944 42.059 -0.105 0.000 1.124 108 L HN 0.773 nan 8.230 nan 0.000 0.456 109 K N 1.304 121.646 120.400 -0.097 0.000 2.057 109 K HA -0.071 4.213 4.320 -0.061 0.000 0.206 109 K C 0.591 177.146 176.600 -0.074 0.000 1.050 109 K CA 1.433 57.673 56.287 -0.079 0.000 0.935 109 K CB 0.128 32.599 32.500 -0.049 0.000 0.715 109 K HN 0.628 nan 8.250 nan 0.000 0.439 110 K N 1.705 122.066 120.400 -0.065 0.000 2.426 110 K HA 0.337 4.621 4.320 -0.061 0.000 0.251 110 K C -2.889 173.672 176.600 -0.064 0.000 0.941 110 K CA -1.963 54.289 56.287 -0.059 0.000 0.808 110 K CB 0.889 33.366 32.500 -0.039 0.000 1.265 110 K HN -0.110 nan 8.250 nan 0.000 0.432 111 P HA 0.192 nan 4.420 nan 0.000 0.268 111 P C -0.182 177.078 177.300 -0.066 0.000 1.205 111 P CA -0.285 62.765 63.100 -0.084 0.000 0.771 111 P CB 1.141 32.773 31.700 -0.115 0.000 0.858 112 V N 2.594 122.490 119.914 -0.030 0.000 2.785 112 V HA 0.486 4.570 4.120 -0.061 0.000 0.300 112 V C 0.142 176.218 176.094 -0.030 0.000 1.062 112 V CA -0.624 61.688 62.300 0.020 0.000 1.029 112 V CB 1.120 33.008 31.823 0.107 0.000 1.024 112 V HN 0.766 nan 8.190 nan 0.000 0.477 113 A N 6.002 128.831 122.820 0.015 0.000 2.354 113 A HA 0.582 4.866 4.320 -0.061 0.000 0.281 113 A C -0.388 177.301 177.584 0.174 0.000 1.174 113 A CA -0.350 51.686 52.037 -0.003 0.000 0.828 113 A CB -0.204 18.808 19.000 0.019 0.000 1.099 113 A HN 0.625 nan 8.150 nan 0.000 0.516 114 F N 1.945 121.920 119.950 0.041 0.000 2.506 114 F HA 0.431 4.920 4.527 -0.063 0.000 0.351 114 F C 1.343 177.185 175.800 0.070 0.000 1.136 114 F CA 0.184 58.219 58.000 0.058 0.000 1.298 114 F CB 0.824 39.851 39.000 0.044 0.000 1.145 114 F HN 0.775 nan 8.300 nan 0.000 0.593 115 S N 0.279 116.142 115.700 0.272 0.000 2.843 115 S HA 0.351 4.785 4.470 -0.061 0.000 0.301 115 S C 0.131 174.724 174.600 -0.012 0.000 1.206 115 S CA -0.685 57.592 58.200 0.128 0.000 0.875 115 S CB 1.161 64.449 63.200 0.147 0.000 1.248 115 S HN 0.317 nan 8.310 nan 0.000 0.555 116 D N -0.114 120.149 120.400 -0.228 0.000 2.310 116 D HA 0.119 4.723 4.640 -0.061 0.000 0.212 116 D C 0.546 176.473 176.300 -0.622 0.000 0.965 116 D CA 1.315 55.004 54.000 -0.519 0.000 0.879 116 D CB -0.233 40.073 40.800 -0.823 0.000 0.921 116 D HN 0.570 nan 8.370 nan 0.000 0.510 117 Y N -0.793 119.489 120.300 -0.030 0.000 2.445 117 Y HA 0.390 4.924 4.550 -0.028 0.000 0.247 117 Y C 0.502 176.379 175.900 -0.039 0.000 1.129 117 Y CA -0.246 57.822 58.100 -0.054 0.000 1.251 117 Y CB 0.980 39.419 38.460 -0.035 0.000 1.176 117 Y HN -0.210 nan 8.280 nan 0.000 0.522 118 I N 0.215 120.847 120.570 0.103 0.000 2.534 118 I HA 0.354 4.487 4.170 -0.061 0.000 0.286 118 I C -1.400 174.739 176.117 0.036 0.000 1.094 118 I CA -0.532 60.832 61.300 0.106 0.000 1.055 118 I CB 1.885 40.002 38.000 0.196 0.000 1.225 118 I HN 0.035 nan 8.210 nan 0.000 0.435 119 H N 6.914 125.854 119.070 -0.216 0.000 3.140 119 H HA 0.359 4.877 4.556 -0.062 0.000 0.336 119 H C -2.966 172.245 175.328 -0.195 0.000 1.142 119 H CA -0.758 55.023 56.048 -0.444 0.000 1.308 119 H CB 2.974 32.588 29.762 -0.246 0.000 1.970 119 H HN 0.208 nan 8.280 nan 0.000 0.521 120 P HA 0.155 nan 4.420 nan 0.000 0.276 120 P C -0.732 176.638 177.300 0.117 0.000 1.244 120 P CA -0.440 62.619 63.100 -0.068 0.000 0.801 120 P CB 1.723 33.324 31.700 -0.165 0.000 1.006 121 V N 1.626 121.538 119.914 -0.005 0.000 2.716 121 V HA 0.263 4.347 4.120 -0.061 0.000 0.304 121 V C 0.010 175.948 176.094 -0.260 0.000 1.053 121 V CA -0.480 61.592 62.300 -0.379 0.000 0.984 121 V CB 1.208 32.509 31.823 -0.870 0.000 1.021 121 V HN 0.708 nan 8.190 nan 0.000 0.467 122 C N 5.332 124.407 119.300 -0.374 0.000 2.500 122 C HA 0.493 4.916 4.460 -0.061 0.000 0.367 122 C C 0.153 175.081 174.990 -0.103 0.000 1.283 122 C CA -0.868 57.970 59.018 -0.300 0.000 2.456 122 C CB -0.149 27.182 27.740 -0.682 0.000 2.457 122 C HN 0.707 nan 8.230 nan 0.000 0.632 123 L N 3.495 124.765 121.223 0.079 0.000 2.317 123 L HA 0.417 4.721 4.340 -0.061 0.000 0.281 123 L C -1.913 175.178 176.870 0.367 0.000 1.024 123 L CA -1.444 53.518 54.840 0.204 0.000 0.810 123 L CB 1.145 43.296 42.059 0.153 0.000 1.240 123 L HN 0.473 nan 8.230 nan 0.000 0.427 124 P HA 0.075 nan 4.420 nan 0.000 0.269 124 P C -1.474 175.923 177.300 0.161 0.000 1.215 124 P CA -0.323 62.884 63.100 0.179 0.000 0.780 124 P CB 0.594 32.337 31.700 0.072 0.000 0.898 125 D N -0.292 120.076 120.400 -0.054 0.000 2.326 125 D HA 0.284 4.887 4.640 -0.061 0.000 0.251 125 D C 1.306 177.329 176.300 -0.461 0.000 1.023 125 D CA -0.961 53.008 54.000 -0.051 0.000 0.966 125 D CB 0.906 41.688 40.800 -0.031 0.000 1.156 125 D HN 0.200 nan 8.370 nan 0.000 0.494 126 R N -0.004 120.157 120.500 -0.565 0.000 2.133 126 R HA -0.215 4.088 4.340 -0.061 0.000 0.247 126 R C 1.388 177.355 176.300 -0.555 0.000 1.151 126 R CA 1.766 57.295 56.100 -0.952 0.000 0.971 126 R CB -0.028 30.132 30.300 -0.232 0.000 0.866 126 R HN 0.597 nan 8.270 nan 0.000 0.447 127 E N -0.237 119.761 120.200 -0.335 0.000 2.042 127 E HA -0.035 4.279 4.350 -0.061 0.000 0.189 127 E C 0.481 176.911 176.600 -0.283 0.000 0.974 127 E CA 0.668 56.920 56.400 -0.246 0.000 0.806 127 E CB -0.838 28.766 29.700 -0.160 0.000 0.769 127 E HN 0.104 nan 8.360 nan 0.000 0.451 128 T N 2.745 117.097 114.554 -0.336 0.000 2.822 128 T HA 0.144 4.457 4.350 -0.061 0.000 0.288 128 T C 1.130 175.612 174.700 -0.363 0.000 0.991 128 T CA 0.726 62.590 62.100 -0.395 0.000 1.176 128 T CB 0.200 68.675 68.868 -0.655 0.000 0.951 128 T HN 0.295 nan 8.240 nan 0.000 0.526 129 L N 1.086 122.208 121.223 -0.167 0.000 2.058 129 L HA -0.130 4.174 4.340 -0.061 0.000 0.485 129 L C 0.675 177.433 176.870 -0.186 0.000 0.735 129 L CA 0.273 55.081 54.840 -0.054 0.000 2.852 129 L CB -0.843 41.177 42.059 -0.065 0.000 0.918 129 L HN 0.522 nan 8.230 nan 0.000 0.669 130 L N 2.614 123.651 121.223 -0.310 0.000 2.384 130 L HA 0.183 4.487 4.340 -0.061 0.000 0.258 130 L C 0.166 176.770 176.870 -0.443 0.000 1.266 130 L CA 0.764 55.361 54.840 -0.404 0.000 1.162 130 L CB 0.160 41.951 42.059 -0.447 0.000 1.375 130 L HN 0.207 nan 8.230 nan 0.000 0.420 131 Q N 1.734 121.206 119.800 -0.547 0.000 2.305 131 Q HA 0.472 4.775 4.340 -0.061 0.000 0.271 131 Q C -0.241 175.546 176.000 -0.354 0.000 1.046 131 Q CA -0.830 54.607 55.803 -0.610 0.000 0.798 131 Q CB 2.607 30.654 28.738 -1.152 0.000 1.286 131 Q HN 0.587 nan 8.270 nan 0.000 0.435 132 A N 1.340 124.025 122.820 -0.225 0.000 2.592 132 A HA 0.247 4.531 4.320 -0.061 0.000 0.250 132 A C 1.285 178.857 177.584 -0.020 0.000 1.017 132 A CA 1.593 53.561 52.037 -0.116 0.000 0.794 132 A CB -0.907 18.032 19.000 -0.103 0.000 0.917 132 A HN 1.139 nan 8.150 nan 0.000 0.515 133 G N 1.595 110.404 108.800 0.016 0.000 2.317 133 G HA2 -0.256 3.668 3.960 -0.061 0.000 0.227 133 G HA3 -0.256 3.668 3.960 -0.061 0.000 0.227 133 G C 0.199 175.200 174.900 0.168 0.000 1.042 133 G CA 0.310 45.458 45.100 0.080 0.000 0.623 133 G HN 0.911 nan 8.290 nan 0.000 0.509 134 Y N 2.219 122.472 120.300 -0.077 0.000 2.620 134 Y HA 0.458 4.972 4.550 -0.061 0.000 0.330 134 Y C 1.225 177.093 175.900 -0.054 0.000 1.186 134 Y CA -0.017 58.039 58.100 -0.073 0.000 1.467 134 Y CB 0.475 38.878 38.460 -0.095 0.000 1.262 134 Y HN 0.185 nan 8.280 nan 0.000 0.550 135 K N 1.907 122.323 120.400 0.026 0.000 2.130 135 K HA 0.606 4.889 4.320 -0.061 0.000 0.268 135 K C 0.399 176.977 176.600 -0.036 0.000 0.983 135 K CA -0.419 55.868 56.287 0.000 0.000 0.893 135 K CB 1.245 33.728 32.500 -0.028 0.000 1.066 135 K HN 0.857 nan 8.250 nan 0.000 0.450 136 G N 1.202 109.933 108.800 -0.116 0.000 2.932 136 G HA2 0.553 4.477 3.960 -0.061 0.000 0.283 136 G HA3 0.553 4.477 3.960 -0.061 0.000 0.283 136 G C -1.331 173.230 174.900 -0.566 0.000 1.336 136 G CA -0.589 44.154 45.100 -0.595 0.000 1.056 136 G HN 0.524 nan 8.290 nan 0.000 0.522 137 R N -1.001 119.094 120.500 -0.675 0.000 2.574 137 R HA 0.566 4.869 4.340 -0.061 0.000 0.288 137 R C -1.547 174.593 176.300 -0.266 0.000 1.004 137 R CA -0.601 55.329 56.100 -0.283 0.000 0.895 137 R CB 2.099 32.371 30.300 -0.046 0.000 1.191 137 R HN 0.675 nan 8.270 nan 0.000 0.444 138 V N 1.876 121.741 119.914 -0.082 0.000 2.914 138 V HA 0.793 4.877 4.120 -0.061 0.000 0.314 138 V C -0.942 175.165 176.094 0.021 0.000 1.084 138 V CA -0.203 62.124 62.300 0.044 0.000 0.963 138 V CB 2.216 34.186 31.823 0.245 0.000 1.025 138 V HN 0.954 nan 8.190 nan 0.000 0.432 139 T N 1.484 116.041 114.554 0.004 0.000 2.893 139 T HA 0.989 5.302 4.350 -0.061 0.000 0.291 139 T C -0.026 174.583 174.700 -0.152 0.000 1.028 139 T CA -0.273 61.759 62.100 -0.114 0.000 0.995 139 T CB 1.447 70.209 68.868 -0.176 0.000 1.051 139 T HN 1.974 nan 8.240 nan 0.000 0.470 140 G N -0.146 108.474 108.800 -0.300 0.000 2.387 140 G HA2 0.413 4.336 3.960 -0.061 0.000 0.294 140 G HA3 0.413 4.336 3.960 -0.061 0.000 0.294 140 G C -1.199 173.511 174.900 -0.316 0.000 1.509 140 G CA -0.834 44.105 45.100 -0.268 0.000 0.806 140 G HN 0.648 nan 8.290 nan 0.000 0.546 141 W N 1.188 122.510 121.300 0.038 0.000 3.239 141 W HA 0.361 4.989 4.660 -0.053 0.000 0.368 141 W C 1.130 177.672 176.519 0.038 0.000 1.154 141 W CA -0.098 57.261 57.345 0.023 0.000 1.860 141 W CB 0.729 30.204 29.460 0.025 0.000 1.094 141 W HN 0.808 nan 8.180 nan 0.000 0.643 142 G N 1.534 110.453 108.800 0.198 0.000 2.611 142 G HA2 0.035 3.959 3.960 -0.061 0.000 0.273 142 G HA3 0.035 3.959 3.960 -0.061 0.000 0.273 142 G C 0.434 175.405 174.900 0.118 0.000 1.305 142 G CA -0.516 44.676 45.100 0.153 0.000 1.010 142 G HN -0.081 nan 8.290 nan 0.000 0.509 143 N N -0.822 117.936 118.700 0.097 0.000 2.381 143 N HA 0.040 4.743 4.740 -0.061 0.000 0.241 143 N C 0.893 176.443 175.510 0.068 0.000 1.279 143 N CA -0.179 52.918 53.050 0.078 0.000 0.896 143 N CB 1.014 39.541 38.487 0.067 0.000 1.118 143 N HN 0.310 nan 8.380 nan 0.000 0.438 144 L N -1.220 120.037 121.223 0.057 0.000 2.640 144 L HA 0.254 4.558 4.340 -0.061 0.000 0.230 144 L C 0.886 177.781 176.870 0.043 0.000 1.123 144 L CA 0.162 55.031 54.840 0.048 0.000 0.900 144 L CB -0.538 41.547 42.059 0.043 0.000 1.146 144 L HN 0.649 nan 8.230 nan 0.000 0.484 145 K N 0.210 120.636 120.400 0.044 0.000 2.597 145 K HA 0.465 4.749 4.320 -0.061 0.000 0.282 145 K C -0.578 176.046 176.600 0.040 0.000 0.975 145 K CA -0.716 55.593 56.287 0.038 0.000 0.867 145 K CB 1.043 33.562 32.500 0.032 0.000 1.465 145 K HN -0.021 nan 8.250 nan 0.000 0.417 151 Q N 0.146 119.985 119.800 0.067 0.000 2.286 151 Q HA -0.107 4.197 4.340 -0.061 0.000 0.321 151 Q C -2.403 173.640 176.000 0.071 0.000 1.199 151 Q CA 0.715 56.562 55.803 0.074 0.000 0.765 151 Q CB -0.601 28.172 28.738 0.058 0.000 0.935 151 Q HN 0.631 nan 8.270 nan 0.000 0.321 152 P HA 0.219 nan 4.420 nan 0.000 0.283 152 P C 0.037 177.390 177.300 0.088 0.000 1.278 152 P CA -0.492 62.656 63.100 0.080 0.000 0.834 152 P CB 1.831 33.579 31.700 0.081 0.000 1.150 153 S N -0.020 115.718 115.700 0.063 0.000 2.406 153 S HA 0.059 4.492 4.470 -0.061 0.000 0.224 153 S C 0.844 175.479 174.600 0.057 0.000 1.030 153 S CA 0.719 58.950 58.200 0.051 0.000 0.958 153 S CB -0.515 62.708 63.200 0.039 0.000 0.811 153 S HN 0.440 nan 8.310 nan 0.000 0.489 154 V N -0.410 119.527 119.914 0.039 0.000 3.046 154 V HA 0.679 4.762 4.120 -0.061 0.000 0.316 154 V C -0.244 175.827 176.094 -0.039 0.000 1.104 154 V CA -1.460 60.796 62.300 -0.073 0.000 1.006 154 V CB 1.167 32.815 31.823 -0.292 0.000 1.058 154 V HN 0.237 nan 8.190 nan 0.000 0.440 155 L N 3.101 124.241 121.223 -0.137 0.000 2.678 155 L HA 0.167 4.471 4.340 -0.061 0.000 0.285 155 L C 0.360 177.030 176.870 -0.334 0.000 1.233 155 L CA 1.298 55.830 54.840 -0.513 0.000 0.920 155 L CB -0.187 41.506 42.059 -0.610 0.000 1.176 155 L HN 0.842 nan 8.230 nan 0.000 0.495 156 Q N 4.057 123.677 119.800 -0.300 0.000 2.205 156 Q HA 0.694 4.997 4.340 -0.061 0.000 0.249 156 Q C -0.815 175.094 176.000 -0.152 0.000 0.948 156 Q CA -0.528 55.181 55.803 -0.156 0.000 0.895 156 Q CB 2.091 30.780 28.738 -0.081 0.000 1.249 156 Q HN 0.568 nan 8.270 nan 0.000 0.458 157 V N -1.905 117.960 119.914 -0.083 0.000 2.841 157 V HA 0.896 4.979 4.120 -0.061 0.000 0.310 157 V C -0.815 175.272 176.094 -0.011 0.000 1.090 157 V CA -0.858 61.404 62.300 -0.063 0.000 0.930 157 V CB 2.070 33.850 31.823 -0.072 0.000 1.014 157 V HN 0.448 nan 8.190 nan 0.000 0.425 158 V N 3.012 122.933 119.914 0.012 0.000 2.891 158 V HA 0.602 4.685 4.120 -0.061 0.000 0.304 158 V C -1.363 174.765 176.094 0.057 0.000 1.171 158 V CA -0.392 61.941 62.300 0.055 0.000 0.943 158 V CB 2.434 34.310 31.823 0.088 0.000 1.037 158 V HN 1.082 nan 8.190 nan 0.000 0.427 159 N N 5.872 124.621 118.700 0.082 0.000 2.479 159 N HA 0.722 5.426 4.740 -0.061 0.000 0.285 159 N C -1.100 174.474 175.510 0.108 0.000 1.075 159 N CA -0.132 52.956 53.050 0.063 0.000 0.967 159 N CB 1.778 40.311 38.487 0.077 0.000 1.137 159 N HN 0.600 nan 8.380 nan 0.000 0.472 160 L N 2.613 123.851 121.223 0.025 0.000 2.464 160 L HA 0.470 4.773 4.340 -0.061 0.000 0.266 160 L C -2.472 174.354 176.870 -0.073 0.000 0.965 160 L CA -1.839 52.987 54.840 -0.024 0.000 0.833 160 L CB 3.284 45.421 42.059 0.129 0.000 1.296 160 L HN 0.275 nan 8.230 nan 0.000 0.405 161 P HA 0.241 nan 4.420 nan 0.000 0.280 161 P C -0.267 176.999 177.300 -0.058 0.000 1.244 161 P CA -0.214 62.786 63.100 -0.167 0.000 0.784 161 P CB 1.138 32.653 31.700 -0.308 0.000 0.913 162 I N 2.393 122.973 120.570 0.016 0.000 2.813 162 I HA 0.029 4.162 4.170 -0.061 0.000 0.287 162 I C 0.594 176.649 176.117 -0.104 0.000 1.196 162 I CA 0.262 61.540 61.300 -0.035 0.000 1.421 162 I CB 0.457 38.399 38.000 -0.097 0.000 1.365 162 I HN 0.082 nan 8.210 nan 0.000 0.591 163 V N 5.052 124.867 119.914 -0.164 0.000 2.628 163 V HA 0.203 4.287 4.120 -0.061 0.000 0.306 163 V C -0.323 175.640 176.094 -0.218 0.000 1.045 163 V CA -0.926 61.225 62.300 -0.247 0.000 0.905 163 V CB 1.888 33.411 31.823 -0.501 0.000 0.997 163 V HN 0.648 nan 8.190 nan 0.000 0.436 164 E N 2.037 122.129 120.200 -0.179 0.000 2.529 164 E HA 0.000 4.314 4.350 -0.061 0.000 0.259 164 E C 1.162 177.691 176.600 -0.118 0.000 0.966 164 E CA 0.196 56.521 56.400 -0.125 0.000 0.937 164 E CB 0.336 29.981 29.700 -0.090 0.000 0.923 164 E HN 0.570 nan 8.360 nan 0.000 0.468 165 R N 5.020 125.480 120.500 -0.067 0.000 2.119 165 R HA -0.167 4.137 4.340 -0.061 0.000 0.246 165 R C -0.924 175.374 176.300 -0.004 0.000 1.146 165 R CA 1.839 57.927 56.100 -0.020 0.000 0.962 165 R CB -0.873 29.434 30.300 0.012 0.000 0.863 165 R HN 0.456 nan 8.270 nan 0.000 0.442 166 P HA -0.069 nan 4.420 nan 0.000 0.217 166 P C 1.268 178.576 177.300 0.013 0.000 1.151 166 P CA 0.903 64.010 63.100 0.012 0.000 0.828 166 P CB 0.039 31.742 31.700 0.006 0.000 0.788 167 V N -0.218 119.676 119.914 -0.034 0.000 2.261 167 V HA -0.302 3.781 4.120 -0.061 0.000 0.246 167 V C 2.572 178.646 176.094 -0.033 0.000 1.047 167 V CA 2.093 64.365 62.300 -0.046 0.000 1.015 167 V CB -1.631 30.104 31.823 -0.146 0.000 0.642 167 V HN 0.192 nan 8.190 nan 0.000 0.446 168 c N 0.111 118.639 118.600 -0.120 0.000 2.376 168 c HA -0.254 4.280 4.570 -0.061 0.000 0.275 168 c C 2.785 177.041 174.090 0.277 0.000 1.200 168 c CA 1.574 57.904 56.329 0.001 0.000 1.756 168 c CB -1.154 41.321 42.510 -0.059 0.000 2.050 168 c HN 0.565 nan 8.230 nan 0.000 0.460 169 K N 0.297 120.809 120.400 0.187 0.000 2.057 169 K HA -0.128 4.156 4.320 -0.061 0.000 0.206 169 K C 1.406 178.099 176.600 0.156 0.000 1.050 169 K CA 1.539 57.934 56.287 0.181 0.000 0.935 169 K CB -0.335 32.236 32.500 0.117 0.000 0.715 169 K HN 0.443 nan 8.250 nan 0.000 0.439 170 D N 0.340 120.818 120.400 0.130 0.000 2.350 170 D HA -0.080 4.524 4.640 -0.061 0.000 0.216 170 D C 1.705 178.098 176.300 0.154 0.000 0.968 170 D CA 0.910 54.980 54.000 0.117 0.000 0.894 170 D CB 0.047 40.903 40.800 0.093 0.000 0.909 170 D HN 0.188 nan 8.370 nan 0.000 0.520 171 S N -1.692 114.143 115.700 0.225 0.000 2.558 171 S HA 0.063 4.497 4.470 -0.061 0.000 0.217 171 S C 0.903 175.640 174.600 0.229 0.000 0.975 171 S CA -0.044 58.319 58.200 0.270 0.000 0.912 171 S CB 0.447 63.925 63.200 0.464 0.000 0.776 171 S HN 0.090 nan 8.310 nan 0.000 0.526 172 T N -0.232 114.441 114.554 0.199 0.000 2.864 172 T HA 0.497 4.811 4.350 -0.061 0.000 0.299 172 T C 0.013 174.762 174.700 0.082 0.000 1.166 172 T CA -0.812 61.378 62.100 0.151 0.000 1.007 172 T CB 1.654 70.633 68.868 0.185 0.000 1.219 172 T HN 0.104 nan 8.240 nan 0.000 0.506 173 R N 0.779 121.301 120.500 0.036 0.000 2.254 173 R HA 0.281 4.585 4.340 -0.061 0.000 0.195 173 R C 0.607 176.883 176.300 -0.040 0.000 0.957 173 R CA -0.015 56.085 56.100 -0.001 0.000 1.024 173 R CB 0.127 30.418 30.300 -0.015 0.000 0.952 173 R HN 0.461 nan 8.270 nan 0.000 0.484 174 I N 1.976 122.500 120.570 -0.076 0.000 2.648 174 I HA -0.019 4.115 4.170 -0.061 0.000 0.284 174 I C 0.803 176.860 176.117 -0.100 0.000 1.153 174 I CA 0.068 61.266 61.300 -0.171 0.000 1.426 174 I CB 0.437 38.205 38.000 -0.387 0.000 1.381 174 I HN 0.027 nan 8.210 nan 0.000 0.571 175 R N 6.107 126.537 120.500 -0.116 0.000 2.345 175 R HA 0.287 4.590 4.340 -0.061 0.000 0.331 175 R C -0.422 175.866 176.300 -0.019 0.000 1.067 175 R CA -0.297 55.769 56.100 -0.056 0.000 0.962 175 R CB 0.023 30.282 30.300 -0.069 0.000 0.987 175 R HN 0.480 nan 8.270 nan 0.000 0.451 176 I N 3.485 124.092 120.570 0.061 0.000 2.519 176 I HA 0.107 4.240 4.170 -0.061 0.000 0.287 176 I C 0.881 177.074 176.117 0.127 0.000 1.047 176 I CA 0.297 61.690 61.300 0.155 0.000 1.381 176 I CB 1.657 39.804 38.000 0.245 0.000 1.417 176 I HN 0.699 nan 8.210 nan 0.000 0.540 177 T N -0.265 114.381 114.554 0.153 0.000 2.888 177 T HA 0.313 4.626 4.350 -0.061 0.000 0.288 177 T C 0.341 175.113 174.700 0.121 0.000 1.063 177 T CA -0.763 61.398 62.100 0.102 0.000 1.010 177 T CB 1.510 70.416 68.868 0.063 0.000 1.214 177 T HN 0.430 nan 8.240 nan 0.000 0.533 178 D N 0.475 120.917 120.400 0.069 0.000 2.310 178 D HA -0.004 4.600 4.640 -0.061 0.000 0.212 178 D C 1.140 177.458 176.300 0.030 0.000 0.965 178 D CA 0.619 54.647 54.000 0.046 0.000 0.879 178 D CB -0.147 40.648 40.800 -0.009 0.000 0.921 178 D HN 0.476 nan 8.370 nan 0.000 0.510 179 N N -0.021 118.714 118.700 0.057 0.000 2.434 179 N HA 0.052 4.756 4.740 -0.061 0.000 0.196 179 N C 0.220 175.869 175.510 0.232 0.000 1.183 179 N CA 0.289 53.395 53.050 0.093 0.000 0.849 179 N CB 0.362 38.868 38.487 0.032 0.000 0.992 179 N HN 0.301 nan 8.380 nan 0.000 0.460 180 M N -0.024 119.736 119.600 0.267 0.000 2.619 180 M HA 0.503 4.946 4.480 -0.061 0.000 0.297 180 M C -1.107 175.396 176.300 0.338 0.000 1.229 180 M CA -1.078 54.385 55.300 0.272 0.000 0.860 180 M CB 2.481 35.272 32.600 0.319 0.000 1.741 180 M HN -0.043 nan 8.290 nan 0.000 0.462 181 F N -0.235 119.756 119.950 0.068 0.000 2.645 181 F HA 0.870 5.360 4.527 -0.061 0.000 0.310 181 F C -1.043 174.570 175.800 -0.311 0.000 1.102 181 F CA -1.477 56.459 58.000 -0.107 0.000 0.952 181 F CB 0.801 39.695 39.000 -0.176 0.000 1.326 181 F HN 0.839 nan 8.300 nan 0.000 0.456 182 c N 1.826 120.199 118.600 -0.377 0.000 2.667 182 c HA 1.031 5.565 4.570 -0.061 0.000 0.323 182 c C -0.494 173.410 174.090 -0.311 0.000 1.214 182 c CA -0.063 55.809 56.329 -0.762 0.000 1.721 182 c CB 0.769 42.331 42.510 -1.580 0.000 2.275 182 c HN 1.585 nan 8.230 nan 0.000 0.491 183 A N 1.414 124.144 122.820 -0.149 0.000 2.488 183 A HA 0.712 4.995 4.320 -0.061 0.000 0.298 183 A C -1.382 176.306 177.584 0.173 0.000 1.044 183 A CA -0.470 51.571 52.037 0.007 0.000 0.693 183 A CB 0.552 19.531 19.000 -0.036 0.000 1.272 183 A HN 0.903 nan 8.150 nan 0.000 0.402 184 Y N 1.671 122.086 120.300 0.191 0.000 2.457 184 Y HA 0.141 4.653 4.550 -0.062 0.000 0.341 184 Y C 1.719 177.735 175.900 0.193 0.000 1.240 184 Y CA 0.254 58.451 58.100 0.161 0.000 1.437 184 Y CB 0.888 39.403 38.460 0.092 0.000 1.328 184 Y HN 0.671 nan 8.280 nan 0.000 0.588 185 K N 1.690 122.297 120.400 0.345 0.000 2.432 185 K HA -0.031 4.253 4.320 -0.061 0.000 0.196 185 K C 0.024 176.718 176.600 0.156 0.000 1.038 185 K CA 0.251 56.696 56.287 0.264 0.000 0.986 185 K CB -0.256 32.384 32.500 0.232 0.000 0.782 185 K HN 0.678 nan 8.250 nan 0.000 0.485 186 K N 1.694 121.908 120.400 -0.310 0.000 2.377 186 K HA -0.283 4.001 4.320 -0.061 0.000 0.244 186 K C 0.161 176.477 176.600 -0.473 0.000 1.169 186 K CA 1.180 57.147 56.287 -0.532 0.000 1.154 186 K CB -0.395 31.503 32.500 -1.004 0.000 0.660 186 K HN 0.347 nan 8.250 nan 0.000 0.388 187 R N 0.206 120.561 120.500 -0.242 0.000 3.288 187 R HA 0.830 5.134 4.340 -0.061 0.000 0.245 187 R C -0.105 176.269 176.300 0.123 0.000 1.436 187 R CA -0.874 55.239 56.100 0.023 0.000 1.036 187 R CB 0.902 31.214 30.300 0.019 0.000 1.500 187 R HN 1.052 nan 8.270 nan 0.000 0.493 188 G N -0.217 108.664 108.800 0.135 0.000 2.428 188 G HA2 0.300 4.223 3.960 -0.061 0.000 0.681 188 G HA3 0.300 4.223 3.960 -0.061 0.000 0.681 188 G C -1.899 173.099 174.900 0.163 0.000 1.340 188 G CA -0.112 45.074 45.100 0.142 0.000 0.915 188 G HN 0.825 nan 8.290 nan 0.000 0.645 189 D N -1.087 119.398 120.400 0.141 0.000 2.807 189 D HA 0.702 5.306 4.640 -0.061 0.000 0.279 189 D C 0.297 176.679 176.300 0.136 0.000 1.247 189 D CA 0.733 54.823 54.000 0.149 0.000 0.749 189 D CB 0.958 41.821 40.800 0.106 0.000 1.264 189 D HN 1.526 nan 8.370 nan 0.000 0.421 190 A N 0.094 123.001 122.820 0.145 0.000 2.346 190 A HA 0.643 4.927 4.320 -0.061 0.000 0.252 190 A C 0.221 177.853 177.584 0.081 0.000 1.089 190 A CA 0.014 52.120 52.037 0.114 0.000 0.797 190 A CB 0.448 19.506 19.000 0.097 0.000 1.047 190 A HN 0.714 nan 8.150 nan 0.000 0.494 191 c N -0.740 117.909 118.600 0.082 0.000 3.335 191 c HA 0.589 5.123 4.570 -0.061 0.000 0.356 191 c C -0.266 173.879 174.090 0.091 0.000 1.570 191 c CA -0.541 55.834 56.329 0.078 0.000 1.271 191 c CB 0.742 43.295 42.510 0.072 0.000 1.873 191 c HN 1.010 nan 8.230 nan 0.000 0.439 192 E N 0.418 120.671 120.200 0.089 0.000 2.765 192 E HA 0.345 4.658 4.350 -0.061 0.000 0.256 192 E C 1.026 177.694 176.600 0.113 0.000 0.935 192 E CA 2.295 58.754 56.400 0.099 0.000 0.954 192 E CB 0.047 29.796 29.700 0.082 0.000 0.908 192 E HN 1.301 nan 8.360 nan 0.000 0.500 193 G N 3.473 112.352 108.800 0.131 0.000 2.217 193 G HA2 -0.279 3.644 3.960 -0.061 0.000 0.246 193 G HA3 -0.279 3.644 3.960 -0.061 0.000 0.246 193 G C 0.722 175.723 174.900 0.170 0.000 0.990 193 G CA 0.239 45.427 45.100 0.148 0.000 0.627 193 G HN 0.592 nan 8.290 nan 0.000 0.522 194 D N 1.066 121.556 120.400 0.150 0.000 2.333 194 D HA 0.185 4.789 4.640 -0.061 0.000 0.208 194 D C 1.536 177.926 176.300 0.150 0.000 0.984 194 D CA 0.857 54.942 54.000 0.142 0.000 0.873 194 D CB 0.038 40.909 40.800 0.117 0.000 0.935 194 D HN 0.456 nan 8.370 nan 0.000 0.521 195 S N -0.466 115.334 115.700 0.166 0.000 2.558 195 S HA 0.298 4.731 4.470 -0.061 0.000 0.287 195 S C 1.669 176.328 174.600 0.100 0.000 1.321 195 S CA 0.546 58.853 58.200 0.179 0.000 1.048 195 S CB 0.937 64.331 63.200 0.323 0.000 0.844 195 S HN 0.435 nan 8.310 nan 0.000 0.512 196 G N 1.617 110.464 108.800 0.078 0.000 2.304 196 G HA2 -0.216 3.708 3.960 -0.061 0.000 0.252 196 G HA3 -0.216 3.708 3.960 -0.061 0.000 0.252 196 G C 0.495 175.482 174.900 0.144 0.000 1.014 196 G CA 0.071 45.217 45.100 0.077 0.000 0.619 196 G HN 1.236 nan 8.290 nan 0.000 0.525 197 G N 1.329 110.226 108.800 0.161 0.000 2.614 197 G HA2 0.487 4.411 3.960 -0.061 0.000 0.239 197 G HA3 0.487 4.411 3.960 -0.061 0.000 0.239 197 G C -1.823 173.208 174.900 0.217 0.000 1.240 197 G CA 0.145 45.349 45.100 0.174 0.000 0.842 197 G HN 0.443 nan 8.290 nan 0.000 0.584 198 P HA 0.282 nan 4.420 nan 0.000 0.288 198 P C -1.277 176.190 177.300 0.278 0.000 1.267 198 P CA -0.590 62.653 63.100 0.239 0.000 0.815 198 P CB 1.414 33.237 31.700 0.205 0.000 0.989 199 F N 5.198 125.233 119.950 0.142 0.000 2.385 199 F HA 0.383 4.874 4.527 -0.060 0.000 0.360 199 F C -0.418 175.435 175.800 0.089 0.000 1.122 199 F CA -0.503 57.538 58.000 0.068 0.000 1.090 199 F CB 0.694 39.640 39.000 -0.091 0.000 1.150 199 F HN 0.163 nan 8.300 nan 0.000 0.472 200 V N 4.651 124.455 119.914 -0.184 0.000 2.815 200 V HA 0.695 4.778 4.120 -0.061 0.000 0.314 200 V C -0.565 175.501 176.094 -0.047 0.000 1.064 200 V CA -1.007 61.293 62.300 0.000 0.000 0.952 200 V CB 1.959 33.857 31.823 0.125 0.000 1.020 200 V HN 0.832 nan 8.190 nan 0.000 0.439 201 M N 2.488 122.156 119.600 0.113 0.000 2.572 201 M HA 0.568 5.011 4.480 -0.061 0.000 0.299 201 M C -0.834 175.420 176.300 -0.077 0.000 1.205 201 M CA -0.629 54.689 55.300 0.029 0.000 0.876 201 M CB 2.705 35.303 32.600 -0.002 0.000 1.728 201 M HN 0.790 nan 8.290 nan 0.000 0.458 202 K N 1.127 121.243 120.400 -0.473 0.000 2.263 202 K HA 0.390 4.673 4.320 -0.061 0.000 0.272 202 K C 0.110 176.479 176.600 -0.385 0.000 1.033 202 K CA -0.206 55.586 56.287 -0.825 0.000 0.884 202 K CB 1.676 33.216 32.500 -1.601 0.000 1.107 202 K HN 0.755 nan 8.250 nan 0.000 0.460 203 S N 3.718 119.311 115.700 -0.177 0.000 2.154 203 S HA -0.164 4.270 4.470 -0.061 0.000 0.154 203 S C 0.839 175.353 174.600 -0.144 0.000 1.392 203 S CA 1.238 59.376 58.200 -0.103 0.000 2.418 203 S CB -0.446 62.766 63.200 0.021 0.000 0.325 203 S HN 1.037 nan 8.310 nan 0.000 0.348 204 N N 1.122 119.814 118.700 -0.013 0.000 2.178 204 N HA -0.364 4.340 4.740 -0.061 0.000 0.229 204 N C -0.410 175.092 175.510 -0.013 0.000 1.390 204 N CA 1.099 54.153 53.050 0.006 0.000 0.820 204 N CB -1.519 36.996 38.487 0.048 0.000 1.303 204 N HN 0.658 nan 8.380 nan 0.000 0.628 205 N N -0.689 117.977 118.700 -0.055 0.000 2.754 205 N HA -0.155 4.549 4.740 -0.061 0.000 0.248 205 N C -0.905 174.525 175.510 -0.134 0.000 1.093 205 N CA 1.205 54.183 53.050 -0.119 0.000 0.699 205 N CB -0.803 37.636 38.487 -0.080 0.000 1.016 205 N HN 0.628 nan 8.380 nan 0.000 0.552 206 R N -0.776 119.662 120.500 -0.103 0.000 2.787 206 R HA 0.421 4.724 4.340 -0.061 0.000 0.271 206 R C -0.255 175.890 176.300 -0.259 0.000 0.993 206 R CA -0.529 55.487 56.100 -0.140 0.000 0.993 206 R CB 0.819 31.016 30.300 -0.172 0.000 1.155 206 R HN 0.023 nan 8.270 nan 0.000 0.486 207 W N 1.237 122.390 121.300 -0.245 0.000 2.338 207 W HA 0.302 4.930 4.660 -0.054 0.000 0.307 207 W C -0.418 175.760 176.519 -0.568 0.000 1.167 207 W CA -0.098 57.064 57.345 -0.306 0.000 1.208 207 W CB 0.480 29.717 29.460 -0.372 0.000 1.228 207 W HN 0.390 nan 8.180 nan 0.000 0.499 208 Y N 1.281 121.558 120.300 -0.038 0.000 2.409 208 Y HA 0.231 4.745 4.550 -0.060 0.000 0.339 208 Y C 0.270 176.136 175.900 -0.057 0.000 1.033 208 Y CA -1.200 56.860 58.100 -0.067 0.000 1.094 208 Y CB 1.739 40.172 38.460 -0.045 0.000 1.210 208 Y HN 0.303 nan 8.280 nan 0.000 0.456 209 Q N 3.051 122.898 119.800 0.078 0.000 2.456 209 Q HA 0.201 4.505 4.340 -0.061 0.000 0.234 209 Q C -0.010 176.118 176.000 0.215 0.000 1.061 209 Q CA -0.489 55.370 55.803 0.093 0.000 0.896 209 Q CB 0.583 29.335 28.738 0.023 0.000 1.233 209 Q HN 0.771 nan 8.270 nan 0.000 0.506 210 M N 1.534 121.304 119.600 0.284 0.000 2.236 210 M HA 0.220 4.664 4.480 -0.061 0.000 0.266 210 M C 0.828 177.357 176.300 0.380 0.000 1.070 210 M CA 0.848 56.314 55.300 0.276 0.000 1.137 210 M CB -0.281 32.471 32.600 0.254 0.000 1.378 210 M HN 0.554 nan 8.290 nan 0.000 0.426 211 G N -0.561 108.528 108.800 0.482 0.000 2.642 211 G HA2 0.708 4.632 3.960 -0.061 0.000 0.293 211 G HA3 0.708 4.632 3.960 -0.061 0.000 0.293 211 G C -1.302 173.790 174.900 0.321 0.000 1.341 211 G CA -0.674 44.633 45.100 0.346 0.000 0.916 211 G HN 0.133 nan 8.290 nan 0.000 0.474 212 I N 0.592 121.313 120.570 0.252 0.000 2.441 212 I HA 0.266 4.399 4.170 -0.061 0.000 0.295 212 I C 0.035 176.297 176.117 0.241 0.000 0.994 212 I CA -1.107 60.342 61.300 0.249 0.000 1.144 212 I CB 2.216 40.329 38.000 0.188 0.000 1.314 212 I HN 0.054 nan 8.210 nan 0.000 0.445 213 V N 5.141 125.200 119.914 0.243 0.000 2.425 213 V HA -0.029 4.054 4.120 -0.061 0.000 0.276 213 V C 0.862 176.991 176.094 0.059 0.000 1.017 213 V CA 0.668 62.999 62.300 0.052 0.000 1.062 213 V CB 0.525 32.422 31.823 0.123 0.000 0.997 213 V HN 0.976 nan 8.190 nan 0.000 0.476 214 S N 5.469 121.116 115.700 -0.089 0.000 2.998 214 S HA 0.355 4.788 4.470 -0.061 0.000 0.208 214 S C -0.043 174.666 174.600 0.181 0.000 0.876 214 S CA -0.064 58.233 58.200 0.162 0.000 0.836 214 S CB 0.546 63.818 63.200 0.121 0.000 0.817 214 S HN 0.851 nan 8.310 nan 0.000 0.631 215 W N 0.066 121.305 121.300 -0.101 0.000 3.137 215 W HA 0.676 5.300 4.660 -0.061 0.000 0.324 215 W C -0.715 175.791 176.519 -0.022 0.000 1.253 215 W CA -0.892 56.393 57.345 -0.100 0.000 1.183 215 W CB 0.465 29.836 29.460 -0.148 0.000 1.424 215 W HN 0.500 nan 8.180 nan 0.000 0.566 216 G N 0.836 109.787 108.800 0.252 0.000 2.718 216 G HA2 0.563 4.486 3.960 -0.061 0.000 0.295 216 G HA3 0.563 4.486 3.960 -0.061 0.000 0.295 216 G C -1.610 173.444 174.900 0.257 0.000 1.421 216 G CA -0.862 44.357 45.100 0.199 0.000 0.902 216 G HN 0.504 nan 8.290 nan 0.000 0.501 220 c N 0.717 119.345 118.600 0.046 0.000 2.513 220 c HA 0.746 5.279 4.570 -0.061 0.000 0.281 220 c C 0.511 174.623 174.090 0.036 0.000 1.501 220 c CA -0.430 55.928 56.329 0.047 0.000 1.749 220 c CB -1.960 40.580 42.510 0.051 0.000 2.955 220 c HN 0.544 nan 8.230 nan 0.000 0.532 221 R N 0.204 120.696 120.500 -0.012 0.000 2.833 221 R HA 0.208 4.511 4.340 -0.061 0.000 0.259 221 R C -2.103 174.156 176.300 -0.068 0.000 1.047 221 R CA -0.672 55.414 56.100 -0.023 0.000 0.916 221 R CB 0.858 31.153 30.300 -0.008 0.000 1.259 221 R HN 0.216 nan 8.270 nan 0.000 0.482 222 D N 0.288 120.655 120.400 -0.055 0.000 2.382 222 D HA 0.378 4.982 4.640 -0.061 0.000 0.245 222 D C 1.331 177.564 176.300 -0.110 0.000 1.120 222 D CA 1.070 55.019 54.000 -0.084 0.000 0.890 222 D CB 0.741 41.520 40.800 -0.034 0.000 1.201 222 D HN 0.767 nan 8.370 nan 0.000 0.433 223 G N 0.196 108.875 108.800 -0.202 0.000 2.241 223 G HA2 -0.289 3.635 3.960 -0.061 0.000 0.244 223 G HA3 -0.289 3.635 3.960 -0.061 0.000 0.244 223 G C 0.422 175.200 174.900 -0.204 0.000 0.998 223 G CA 0.111 45.132 45.100 -0.132 0.000 0.621 223 G HN 0.486 nan 8.290 nan 0.000 0.519 224 K N 0.003 120.219 120.400 -0.307 0.000 2.098 224 K HA 0.808 5.091 4.320 -0.061 0.000 0.258 224 K C -0.561 175.740 176.600 -0.499 0.000 0.973 224 K CA -0.568 55.608 56.287 -0.184 0.000 0.898 224 K CB 0.731 33.210 32.500 -0.035 0.000 1.057 224 K HN 0.286 nan 8.250 nan 0.000 0.447 225 Y N -1.374 118.983 120.300 0.094 0.000 2.609 225 Y HA 0.491 5.004 4.550 -0.061 0.000 0.342 225 Y C 0.713 176.557 175.900 -0.092 0.000 1.058 225 Y CA -1.412 56.667 58.100 -0.035 0.000 1.055 225 Y CB 1.674 40.023 38.460 -0.186 0.000 1.292 225 Y HN 0.634 nan 8.280 nan 0.000 0.476 226 G N 0.794 109.610 108.800 0.026 0.000 2.406 226 G HA2 0.399 4.322 3.960 -0.061 0.000 0.251 226 G HA3 0.399 4.322 3.960 -0.061 0.000 0.251 226 G C -1.469 173.104 174.900 -0.545 0.000 1.271 226 G CA -0.027 44.964 45.100 -0.182 0.000 0.859 226 G HN 0.305 nan 8.290 nan 0.000 0.540 227 F N 0.932 120.323 119.950 -0.932 0.000 2.444 227 F HA 0.494 4.984 4.527 -0.061 0.000 0.342 227 F C -0.474 174.682 175.800 -1.073 0.000 1.121 227 F CA -0.477 56.894 58.000 -1.048 0.000 0.997 227 F CB 1.960 39.859 39.000 -1.835 0.000 1.130 227 F HN 0.345 nan 8.300 nan 0.000 0.454 228 Y N 0.485 120.374 120.300 -0.685 0.000 2.446 228 Y HA 0.393 4.905 4.550 -0.062 0.000 0.345 228 Y C 0.349 175.955 175.900 -0.490 0.000 0.984 228 Y CA -1.417 56.275 58.100 -0.679 0.000 1.058 228 Y CB 1.557 39.288 38.460 -1.216 0.000 1.220 228 Y HN 0.422 nan 8.280 nan 0.000 0.455 229 T N 2.952 117.483 114.554 -0.037 0.000 2.867 229 T HA -0.078 4.236 4.350 -0.061 0.000 0.297 229 T C -0.069 174.735 174.700 0.173 0.000 0.989 229 T CA 0.041 62.198 62.100 0.096 0.000 1.159 229 T CB -0.202 68.748 68.868 0.137 0.000 0.928 229 T HN 0.472 nan 8.240 nan 0.000 0.538 230 H N 4.459 123.634 119.070 0.176 0.000 3.205 230 H HA 0.156 4.676 4.556 -0.060 0.000 0.262 230 H C 1.039 176.510 175.328 0.237 0.000 1.333 230 H CA -0.583 55.650 56.048 0.308 0.000 1.499 230 H CB -0.182 29.752 29.762 0.285 0.000 1.609 230 H HN 0.405 nan 8.280 nan 0.000 0.498 231 V N 5.690 125.836 119.914 0.387 0.000 2.332 231 V HA -0.298 3.786 4.120 -0.061 0.000 0.248 231 V C 2.212 178.517 176.094 0.352 0.000 1.055 231 V CA 1.927 64.421 62.300 0.324 0.000 1.038 231 V CB -0.897 31.095 31.823 0.281 0.000 0.651 231 V HN 0.598 nan 8.190 nan 0.000 0.450 232 F N 1.022 121.178 119.950 0.343 0.000 2.186 232 F HA -0.112 4.378 4.527 -0.061 0.000 0.299 232 F C 2.533 178.451 175.800 0.197 0.000 1.090 232 F CA 1.524 59.676 58.000 0.253 0.000 1.307 232 F CB -0.329 38.810 39.000 0.233 0.000 1.019 232 F HN -0.060 nan 8.300 nan 0.000 0.489 233 R N 0.273 120.774 120.500 0.002 0.000 2.096 233 R HA -0.075 4.228 4.340 -0.061 0.000 0.235 233 R C 1.618 177.818 176.300 -0.167 0.000 1.127 233 R CA 1.499 57.454 56.100 -0.241 0.000 0.968 233 R CB -0.546 29.613 30.300 -0.236 0.000 0.861 233 R HN 0.356 nan 8.270 nan 0.000 0.440 234 L N 0.318 121.531 121.223 -0.016 0.000 2.728 234 L HA 0.128 4.431 4.340 -0.061 0.000 0.235 234 L C 2.287 179.260 176.870 0.171 0.000 1.197 234 L CA -0.087 54.807 54.840 0.091 0.000 0.992 234 L CB 0.134 42.251 42.059 0.096 0.000 1.263 234 L HN 0.088 nan 8.230 nan 0.000 0.484 235 K N 0.849 121.248 120.400 -0.001 0.000 2.103 235 K HA -0.087 4.197 4.320 -0.061 0.000 0.204 235 K C 2.472 179.085 176.600 0.021 0.000 1.052 235 K CA 1.615 57.910 56.287 0.013 0.000 0.945 235 K CB -0.763 31.684 32.500 -0.087 0.000 0.722 235 K HN 0.366 nan 8.250 nan 0.000 0.443 236 K N 0.167 120.567 120.400 -0.001 0.000 2.020 236 K HA -0.190 4.093 4.320 -0.061 0.000 0.212 236 K C 2.008 178.642 176.600 0.057 0.000 1.050 236 K CA 1.944 58.239 56.287 0.014 0.000 0.929 236 K CB -1.546 30.963 32.500 0.016 0.000 0.714 236 K HN 0.809 nan 8.250 nan 0.000 0.443 237 W N 0.698 121.986 121.300 -0.020 0.000 2.325 237 W HA -0.165 4.458 4.660 -0.062 0.000 0.299 237 W C 1.714 178.201 176.519 -0.053 0.000 1.215 237 W CA 1.992 59.327 57.345 -0.016 0.000 1.244 237 W CB -0.118 29.378 29.460 0.059 0.000 1.140 237 W HN 0.298 nan 8.180 nan 0.000 0.523 238 I N 0.170 120.685 120.570 -0.090 0.000 2.202 238 I HA -0.302 3.832 4.170 -0.061 0.000 0.242 238 I C 2.569 178.433 176.117 -0.421 0.000 1.091 238 I CA 1.770 62.847 61.300 -0.371 0.000 1.368 238 I CB -0.721 37.238 38.000 -0.068 0.000 1.058 238 I HN 0.030 nan 8.210 nan 0.000 0.410 239 Q N 1.584 121.240 119.800 -0.239 0.000 2.020 239 Q HA -0.220 4.083 4.340 -0.061 0.000 0.202 239 Q C 2.400 178.222 176.000 -0.296 0.000 0.982 239 Q CA 2.963 58.627 55.803 -0.232 0.000 0.838 239 Q CB -0.432 28.233 28.738 -0.122 0.000 0.899 239 Q HN 0.359 nan 8.270 nan 0.000 0.423 240 K N -0.237 120.004 120.400 -0.264 0.000 2.034 240 K HA -0.171 4.113 4.320 -0.061 0.000 0.214 240 K C 2.185 178.552 176.600 -0.387 0.000 1.051 240 K CA 2.048 58.175 56.287 -0.266 0.000 0.931 240 K CB -1.651 30.739 32.500 -0.183 0.000 0.715 240 K HN 0.198 nan 8.250 nan 0.000 0.446 241 V N 0.550 120.108 119.914 -0.593 0.000 2.392 241 V HA -0.209 3.875 4.120 -0.061 0.000 0.249 241 V C 2.497 178.209 176.094 -0.636 0.000 1.059 241 V CA 2.008 63.916 62.300 -0.652 0.000 1.051 241 V CB -0.353 30.812 31.823 -1.097 0.000 0.658 241 V HN 0.542 nan 8.190 nan 0.000 0.455 242 I N -0.264 119.873 120.570 -0.721 0.000 2.277 242 I HA -0.113 4.020 4.170 -0.061 0.000 0.243 242 I C 1.101 177.042 176.117 -0.294 0.000 1.094 242 I CA 1.133 62.021 61.300 -0.687 0.000 1.393 242 I CB -0.242 37.311 38.000 -0.745 0.000 1.078 242 I HN 0.220 nan 8.210 nan 0.000 0.417 243 D N 1.249 121.487 120.400 -0.270 0.000 2.948 243 D HA -0.058 4.546 4.640 -0.061 0.000 0.241 243 D C 1.118 177.297 176.300 -0.202 0.000 1.198 243 D CA 0.385 54.278 54.000 -0.179 0.000 0.926 243 D CB -0.159 40.547 40.800 -0.157 0.000 1.151 243 D HN 0.627 nan 8.370 nan 0.000 0.441 244 Q N -2.010 117.657 119.800 -0.221 0.000 1.478 244 Q HA -0.015 4.289 4.340 -0.061 0.000 0.141 244 Q C 0.215 175.998 176.000 -0.363 0.000 0.650 244 Q CA -0.260 55.338 55.803 -0.341 0.000 0.664 244 Q CB -0.748 27.678 28.738 -0.519 0.000 1.095 244 Q HN 0.120 nan 8.270 nan 0.000 0.333 245 F N 2.081 122.013 119.950 -0.030 0.000 2.645 245 F HA 0.665 5.156 4.527 -0.061 0.000 0.300 245 F C 0.940 176.892 175.800 0.253 0.000 1.115 245 F CA 0.581 58.644 58.000 0.105 0.000 1.355 245 F CB 1.651 40.686 39.000 0.059 0.000 1.026 245 F HN 0.434 nan 8.300 nan 0.000 0.536 246 G N 0.000 108.977 108.800 0.295 0.000 5.446 246 G HA2 0.000 3.924 3.960 -0.061 0.000 0.244 246 G HA3 0.000 3.924 3.960 -0.061 0.000 0.244 246 G CA 0.000 45.284 45.100 0.307 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925