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 2v62_1_A DATA FIRST_RESID 15 DATA SEQUENCE FPEGKVLDDM EGNQWVLGKK IXXXXXXLIY LAFPTNKPEK DARHVVKVEY DATA SEQUENCE QEXGPLFSEL KFYQRVAKKD CIKKWIERKQ LDYLGIPLFY GSGLTEFKGR DATA SEQUENCE SYRFMVMERL GIDLQKISGQ NGTFKKSTVL QLGIRMLDVL EYIHENEYVH DATA SEQUENCE GDIKAANLLL GYKNPDQVYL ADYGLSYRYC PNGNHKQYQE NPRKGHNGTI DATA SEQUENCE EFTSLDAHKG VALSRRSDVE ILGYCMLRWL CGKLPWEQNL KDPVAVQTAK DATA SEQUENCE TNLLDELPQS VLKWAPSGSS CCEIAQFLVC AHSLAYDEKP NYQALKKILN DATA SEQUENCE PHGIPLGPLD FSTKGQ 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 15 F HA 0.000 nan 4.527 nan 0.000 0.279 15 F C 0.000 175.758 175.800 -0.071 0.000 0.967 15 F CA 0.000 57.925 58.000 -0.125 0.000 1.383 15 F CB 0.000 38.782 39.000 -0.364 0.000 1.145 16 P HA 0.316 nan 4.420 nan 0.000 0.275 16 P C -0.581 176.722 177.300 0.006 0.000 1.227 16 P CA -0.092 63.047 63.100 0.066 0.000 0.781 16 P CB 0.743 32.464 31.700 0.036 0.000 0.906 17 E N 0.441 120.668 120.200 0.043 0.000 2.414 17 E HA 0.389 4.739 4.350 -0.001 0.000 0.263 17 E C 1.239 177.835 176.600 -0.006 0.000 1.000 17 E CA 0.118 56.540 56.400 0.036 0.000 0.914 17 E CB -0.424 29.322 29.700 0.077 0.000 0.948 17 E HN 0.908 nan 8.360 nan 0.000 0.444 18 G N 1.509 110.296 108.800 -0.021 0.000 2.232 18 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.226 18 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.226 18 G C 0.739 175.588 174.900 -0.086 0.000 0.996 18 G CA 0.334 45.407 45.100 -0.045 0.000 0.626 18 G HN 0.964 nan 8.290 nan 0.000 0.509 19 K N 1.326 121.644 120.400 -0.137 0.000 2.447 19 K HA 0.419 4.739 4.320 -0.001 0.000 0.281 19 K C 0.295 176.760 176.600 -0.225 0.000 1.031 19 K CA -0.143 56.017 56.287 -0.211 0.000 1.019 19 K CB 0.515 32.805 32.500 -0.351 0.000 0.918 19 K HN 0.078 nan 8.250 nan 0.000 0.476 20 V N 6.838 126.641 119.914 -0.185 0.000 2.432 20 V HA 0.260 4.380 4.120 -0.001 0.000 0.275 20 V C 0.128 176.099 176.094 -0.206 0.000 1.043 20 V CA -0.651 61.553 62.300 -0.159 0.000 0.925 20 V CB 0.903 32.661 31.823 -0.109 0.000 0.985 20 V HN 0.659 nan 8.190 nan 0.000 0.466 21 L N 3.207 124.295 121.223 -0.224 0.000 2.331 21 L HA 0.718 5.057 4.340 -0.001 0.000 0.275 21 L C 0.279 177.141 176.870 -0.012 0.000 1.022 21 L CA -0.450 54.219 54.840 -0.285 0.000 0.812 21 L CB 1.620 43.182 42.059 -0.828 0.000 1.257 21 L HN 0.754 nan 8.230 nan 0.000 0.435 22 D N 0.851 121.328 120.400 0.129 0.000 2.344 22 D HA 0.458 5.098 4.640 -0.001 0.000 0.239 22 D C -0.633 175.927 176.300 0.433 0.000 1.064 22 D CA -0.736 53.392 54.000 0.212 0.000 0.829 22 D CB 1.548 42.417 40.800 0.115 0.000 1.129 22 D HN 0.686 nan 8.370 nan 0.000 0.506 23 D N 0.484 121.152 120.400 0.447 0.000 2.423 23 D HA 0.171 4.810 4.640 -0.001 0.000 0.255 23 D C 1.417 177.823 176.300 0.177 0.000 1.174 23 D CA -0.650 53.569 54.000 0.366 0.000 1.008 23 D CB 0.860 41.922 40.800 0.437 0.000 1.101 23 D HN 0.166 nan 8.370 nan 0.000 0.516 24 M N -0.359 119.301 119.600 0.100 0.000 2.279 24 M HA -0.092 4.387 4.480 -0.001 0.000 0.264 24 M C 1.700 178.048 176.300 0.081 0.000 1.062 24 M CA 1.306 56.653 55.300 0.079 0.000 1.099 24 M CB -1.149 31.490 32.600 0.064 0.000 1.394 24 M HN 0.726 nan 8.290 nan 0.000 0.426 25 E N -0.202 120.054 120.200 0.095 0.000 2.274 25 E HA -0.019 4.330 4.350 -0.001 0.000 0.194 25 E C 1.081 177.713 176.600 0.055 0.000 0.996 25 E CA 0.872 57.318 56.400 0.076 0.000 0.840 25 E CB 0.155 29.908 29.700 0.088 0.000 0.772 25 E HN 0.628 nan 8.360 nan 0.000 0.491 26 G N 0.866 109.703 108.800 0.062 0.000 2.163 26 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.213 26 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.213 26 G C -0.265 174.625 174.900 -0.017 0.000 0.991 26 G CA -0.028 45.090 45.100 0.030 0.000 0.653 26 G HN 0.169 nan 8.290 nan 0.000 0.518 27 N N 0.841 119.527 118.700 -0.022 0.000 2.508 27 N HA 0.358 5.098 4.740 -0.001 0.000 0.264 27 N C 0.217 175.566 175.510 -0.268 0.000 1.216 27 N CA 0.341 53.270 53.050 -0.202 0.000 0.943 27 N CB 0.582 38.897 38.487 -0.286 0.000 1.113 27 N HN 0.542 nan 8.380 nan 0.000 0.447 28 Q N 0.488 120.006 119.800 -0.469 0.000 2.312 28 Q HA 0.443 4.783 4.340 -0.001 0.000 0.263 28 Q C -1.034 174.581 176.000 -0.643 0.000 0.995 28 Q CA -0.521 55.060 55.803 -0.370 0.000 0.853 28 Q CB 1.738 30.345 28.738 -0.217 0.000 1.300 28 Q HN 0.497 nan 8.270 nan 0.000 0.448 29 W N 1.212 122.425 121.300 -0.144 0.000 2.915 29 W HA 0.542 5.201 4.660 -0.002 0.000 0.337 29 W C -0.966 175.441 176.519 -0.186 0.000 1.102 29 W CA -0.839 56.396 57.345 -0.183 0.000 1.224 29 W CB 1.484 30.803 29.460 -0.235 0.000 1.416 29 W HN 0.286 nan 8.180 nan 0.000 0.503 30 V N 5.208 125.200 119.914 0.129 0.000 2.398 30 V HA 0.505 4.625 4.120 -0.001 0.000 0.286 30 V C -0.387 175.775 176.094 0.113 0.000 1.026 30 V CA -0.911 61.430 62.300 0.067 0.000 0.868 30 V CB 0.843 32.703 31.823 0.061 0.000 0.982 30 V HN 0.536 nan 8.190 nan 0.000 0.443 31 L N 7.085 128.282 121.223 -0.045 0.000 2.453 31 L HA 0.473 4.813 4.340 -0.001 0.000 0.272 31 L C 1.158 178.095 176.870 0.112 0.000 1.182 31 L CA 1.061 55.851 54.840 -0.084 0.000 0.858 31 L CB 0.761 42.633 42.059 -0.313 0.000 1.120 31 L HN 0.835 nan 8.230 nan 0.000 0.474 32 G N 1.465 110.374 108.800 0.181 0.000 2.736 32 G HA2 0.582 4.541 3.960 -0.001 0.000 0.229 32 G HA3 0.582 4.541 3.960 -0.001 0.000 0.229 32 G C -0.460 174.593 174.900 0.255 0.000 1.380 32 G CA -0.275 45.020 45.100 0.325 0.000 1.040 32 G HN 0.603 nan 8.290 nan 0.000 0.568 33 K N -0.778 119.748 120.400 0.210 0.000 2.326 33 K HA 0.637 4.957 4.320 -0.001 0.000 0.275 33 K C 0.562 177.229 176.600 0.113 0.000 1.018 33 K CA 0.336 56.721 56.287 0.163 0.000 0.962 33 K CB -0.627 31.930 32.500 0.096 0.000 0.953 33 K HN 1.201 nan 8.250 nan 0.000 0.475 34 K N 1.387 121.795 120.400 0.012 0.000 2.414 34 K HA 0.530 4.850 4.320 -0.001 0.000 0.272 34 K C 0.237 176.723 176.600 -0.190 0.000 0.993 34 K CA 0.402 56.488 56.287 -0.334 0.000 0.964 34 K CB -0.257 32.001 32.500 -0.403 0.000 0.925 34 K HN 0.622 nan 8.250 nan 0.000 0.487 43 I N 1.459 121.932 120.570 -0.162 0.000 2.465 43 I HA 0.883 5.052 4.170 -0.001 0.000 0.291 43 I C -1.058 174.909 176.117 -0.250 0.000 1.014 43 I CA -0.768 60.483 61.300 -0.082 0.000 1.093 43 I CB 1.759 39.726 38.000 -0.056 0.000 1.267 43 I HN 0.676 nan 8.210 nan 0.000 0.431 44 Y N 5.802 126.072 120.300 -0.051 0.000 2.536 44 Y HA 0.502 5.051 4.550 -0.001 0.000 0.347 44 Y C -0.325 175.483 175.900 -0.153 0.000 1.000 44 Y CA -0.832 57.223 58.100 -0.075 0.000 1.051 44 Y CB 1.553 39.981 38.460 -0.053 0.000 1.259 44 Y HN 0.324 nan 8.280 nan 0.000 0.468 45 L N 2.390 123.600 121.223 -0.022 0.000 2.483 45 L HA 0.461 4.801 4.340 -0.001 0.000 0.276 45 L C 0.137 176.808 176.870 -0.331 0.000 1.213 45 L CA -0.083 54.609 54.840 -0.246 0.000 0.843 45 L CB 0.360 42.248 42.059 -0.285 0.000 1.107 45 L HN 0.796 nan 8.230 nan 0.000 0.487 46 A N 3.238 125.739 122.820 -0.533 0.000 2.435 46 A HA 0.843 5.162 4.320 -0.001 0.000 0.304 46 A C -1.297 175.918 177.584 -0.614 0.000 1.064 46 A CA -0.443 51.336 52.037 -0.429 0.000 0.727 46 A CB 1.096 19.908 19.000 -0.314 0.000 1.284 46 A HN 0.471 nan 8.150 nan 0.000 0.415 47 F N 1.038 121.040 119.950 0.088 0.000 2.551 47 F HA 0.583 5.109 4.527 -0.003 0.000 0.316 47 F C -2.442 173.397 175.800 0.064 0.000 1.089 47 F CA -2.452 55.596 58.000 0.080 0.000 0.915 47 F CB 2.148 41.161 39.000 0.022 0.000 1.186 47 F HN 0.248 nan 8.300 nan 0.000 0.456 48 P HA 0.110 nan 4.420 nan 0.000 0.271 48 P C 0.760 177.953 177.300 -0.177 0.000 1.216 48 P CA -0.222 62.669 63.100 -0.348 0.000 0.776 48 P CB 0.792 32.217 31.700 -0.459 0.000 0.881 49 T N -0.741 113.660 114.554 -0.255 0.000 3.035 49 T HA -0.151 4.198 4.350 -0.001 0.000 0.268 49 T C 1.175 175.790 174.700 -0.141 0.000 1.109 49 T CA 1.371 63.375 62.100 -0.160 0.000 1.119 49 T CB -1.032 67.735 68.868 -0.169 0.000 0.900 49 T HN 0.447 nan 8.240 nan 0.000 0.503 50 N N 1.977 120.575 118.700 -0.172 0.000 2.173 50 N HA 0.118 4.857 4.740 -0.001 0.000 0.184 50 N C 0.852 176.315 175.510 -0.079 0.000 1.025 50 N CA 0.979 53.955 53.050 -0.123 0.000 0.852 50 N CB -0.547 37.858 38.487 -0.137 0.000 0.998 50 N HN 0.677 nan 8.380 nan 0.000 0.427 51 K N 1.188 121.549 120.400 -0.065 0.000 2.098 51 K HA 0.471 4.790 4.320 -0.001 0.000 0.244 51 K C -2.477 174.122 176.600 -0.002 0.000 1.014 51 K CA -1.511 54.767 56.287 -0.015 0.000 0.917 51 K CB -0.832 31.683 32.500 0.024 0.000 1.072 51 K HN 0.293 nan 8.250 nan 0.000 0.477 52 P HA 0.361 nan 4.420 nan 0.000 0.284 52 P C 0.685 178.004 177.300 0.031 0.000 1.258 52 P CA 0.229 63.323 63.100 -0.009 0.000 0.824 52 P CB 1.187 32.879 31.700 -0.013 0.000 1.038 53 E N 1.024 121.186 120.200 -0.063 0.000 2.209 53 E HA -0.219 4.131 4.350 -0.001 0.000 0.196 53 E C 1.983 178.669 176.600 0.143 0.000 0.993 53 E CA 1.938 58.291 56.400 -0.079 0.000 0.819 53 E CB -1.048 28.375 29.700 -0.463 0.000 0.745 53 E HN 0.321 nan 8.360 nan 0.000 0.477 54 K N -0.157 120.287 120.400 0.073 0.000 2.127 54 K HA -0.134 4.186 4.320 -0.001 0.000 0.208 54 K C 1.761 178.441 176.600 0.132 0.000 1.047 54 K CA 1.816 58.157 56.287 0.091 0.000 0.927 54 K CB -1.143 31.386 32.500 0.048 0.000 0.716 54 K HN 0.824 nan 8.250 nan 0.000 0.450 55 D N -0.847 119.638 120.400 0.141 0.000 3.134 55 D HA 0.577 5.216 4.640 -0.001 0.000 0.248 55 D C 0.011 176.429 176.300 0.196 0.000 1.273 55 D CA 0.335 54.421 54.000 0.144 0.000 0.904 55 D CB -0.068 40.798 40.800 0.110 0.000 1.089 55 D HN 0.599 nan 8.370 nan 0.000 0.478 56 A N 0.294 123.249 122.820 0.225 0.000 2.506 56 A HA 0.612 4.932 4.320 -0.001 0.000 0.320 56 A C 1.366 178.931 177.584 -0.031 0.000 1.424 56 A CA -0.068 52.064 52.037 0.158 0.000 1.044 56 A CB -0.148 18.961 19.000 0.181 0.000 1.140 56 A HN 0.810 nan 8.150 nan 0.000 0.538 57 R N 1.946 122.361 120.500 -0.142 0.000 2.613 57 R HA 0.461 4.801 4.340 -0.001 0.000 0.361 57 R C -0.406 175.478 176.300 -0.692 0.000 1.072 57 R CA 0.171 56.057 56.100 -0.356 0.000 1.089 57 R CB -0.577 29.538 30.300 -0.308 0.000 1.343 57 R HN 0.916 nan 8.270 nan 0.000 0.571 58 H N -1.842 117.018 119.070 -0.349 0.000 2.821 58 H HA 0.726 5.282 4.556 -0.001 0.000 0.373 58 H C -0.455 174.626 175.328 -0.412 0.000 1.165 58 H CA -0.678 55.120 56.048 -0.415 0.000 1.154 58 H CB 2.522 31.976 29.762 -0.513 0.000 1.765 58 H HN 0.201 nan 8.280 nan 0.000 0.549 59 V N -0.592 119.190 119.914 -0.221 0.000 3.078 59 V HA 0.732 4.852 4.120 -0.001 0.000 0.311 59 V C -0.910 175.071 176.094 -0.187 0.000 1.138 59 V CA -0.985 61.193 62.300 -0.204 0.000 1.007 59 V CB 1.917 33.642 31.823 -0.163 0.000 1.045 59 V HN 0.568 nan 8.190 nan 0.000 0.432 60 V N 1.873 121.721 119.914 -0.109 0.000 2.540 60 V HA 0.634 4.753 4.120 -0.001 0.000 0.302 60 V C -0.327 175.828 176.094 0.102 0.000 1.035 60 V CA -0.564 61.701 62.300 -0.058 0.000 0.873 60 V CB 1.611 33.348 31.823 -0.144 0.000 0.992 60 V HN 1.082 nan 8.190 nan 0.000 0.428 61 K N 4.783 125.259 120.400 0.127 0.000 2.213 61 K HA 0.746 5.066 4.320 -0.001 0.000 0.270 61 K C -1.424 175.337 176.600 0.268 0.000 1.002 61 K CA -0.518 55.877 56.287 0.179 0.000 0.868 61 K CB 1.731 34.311 32.500 0.133 0.000 1.093 61 K HN 0.620 nan 8.250 nan 0.000 0.454 62 V N 3.392 123.492 119.914 0.311 0.000 2.604 62 V HA 0.462 4.581 4.120 -0.001 0.000 0.305 62 V C -0.492 175.797 176.094 0.324 0.000 1.043 62 V CA -0.798 61.726 62.300 0.373 0.000 0.888 62 V CB 1.648 33.739 31.823 0.446 0.000 0.995 62 V HN 0.838 nan 8.190 nan 0.000 0.429 63 E N 2.110 122.525 120.200 0.358 0.000 2.413 63 E HA 0.653 5.002 4.350 -0.001 0.000 0.277 63 E C -0.813 176.004 176.600 0.362 0.000 0.958 63 E CA -0.489 56.099 56.400 0.314 0.000 0.779 63 E CB 2.005 31.835 29.700 0.216 0.000 1.278 63 E HN 0.738 nan 8.360 nan 0.000 0.456 64 Y N 0.823 121.244 120.300 0.200 0.000 2.285 64 Y HA 0.011 4.561 4.550 -0.001 0.000 0.356 64 Y C 0.933 176.809 175.900 -0.040 0.000 1.267 64 Y CA 0.755 58.767 58.100 -0.147 0.000 1.574 64 Y CB -0.203 38.121 38.460 -0.227 0.000 1.378 64 Y HN 0.638 nan 8.280 nan 0.000 0.679 65 Q N 1.040 120.774 119.800 -0.111 0.000 2.291 65 Q HA 0.280 4.620 4.340 -0.001 0.000 0.211 65 Q C 0.841 176.801 176.000 -0.067 0.000 0.925 65 Q CA 0.470 56.233 55.803 -0.067 0.000 0.949 65 Q CB -0.554 28.130 28.738 -0.090 0.000 1.015 65 Q HN 0.886 nan 8.270 nan 0.000 0.477 69 P HA 0.073 nan 4.420 nan 0.000 0.218 69 P C 2.045 179.441 177.300 0.161 0.000 1.149 69 P CA 0.639 63.820 63.100 0.135 0.000 0.817 69 P CB 0.106 31.869 31.700 0.105 0.000 0.785 70 L N -1.386 119.947 121.223 0.183 0.000 2.093 70 L HA -0.041 4.298 4.340 -0.001 0.000 0.208 70 L C 2.314 179.317 176.870 0.221 0.000 1.085 70 L CA 1.589 56.551 54.840 0.204 0.000 0.755 70 L CB -1.436 40.748 42.059 0.209 0.000 0.904 70 L HN -0.186 nan 8.230 nan 0.000 0.435 71 F N -0.621 119.387 119.950 0.098 0.000 2.186 71 F HA -0.144 4.383 4.527 -0.001 0.000 0.299 71 F C 2.467 178.321 175.800 0.090 0.000 1.090 71 F CA 1.477 59.525 58.000 0.080 0.000 1.307 71 F CB -0.409 38.627 39.000 0.060 0.000 1.019 71 F HN 0.060 nan 8.300 nan 0.000 0.489 72 S N 0.161 115.914 115.700 0.088 0.000 2.356 72 S HA -0.206 4.263 4.470 -0.001 0.000 0.223 72 S C 1.903 176.518 174.600 0.024 0.000 1.032 72 S CA 1.583 59.808 58.200 0.041 0.000 1.005 72 S CB -0.401 62.873 63.200 0.123 0.000 0.867 72 S HN 0.493 nan 8.310 nan 0.000 0.449 73 E N 0.531 120.787 120.200 0.094 0.000 2.077 73 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 73 E C 2.125 178.803 176.600 0.131 0.000 0.989 73 E CA 0.885 57.386 56.400 0.168 0.000 0.800 73 E CB -0.284 29.610 29.700 0.323 0.000 0.746 73 E HN 0.248 nan 8.360 nan 0.000 0.452 74 L N 1.954 123.194 121.223 0.028 0.000 2.012 74 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 74 L C 1.923 178.600 176.870 -0.322 0.000 1.073 74 L CA 1.917 56.692 54.840 -0.109 0.000 0.748 74 L CB -0.288 41.713 42.059 -0.096 0.000 0.891 74 L HN -0.072 nan 8.230 nan 0.000 0.431 75 K N -1.399 118.749 120.400 -0.420 0.000 2.063 75 K HA -0.232 4.087 4.320 -0.001 0.000 0.208 75 K C 2.093 178.446 176.600 -0.412 0.000 1.048 75 K CA 1.873 57.930 56.287 -0.384 0.000 0.928 75 K CB -0.548 31.766 32.500 -0.310 0.000 0.713 75 K HN 0.351 nan 8.250 nan 0.000 0.442 76 F N 0.681 120.281 119.950 -0.584 0.000 2.069 76 F HA -0.283 4.243 4.527 -0.001 0.000 0.298 76 F C 1.943 177.256 175.800 -0.811 0.000 1.113 76 F CA 1.525 58.930 58.000 -0.991 0.000 1.214 76 F CB -0.363 38.013 39.000 -1.039 0.000 0.978 76 F HN -0.032 nan 8.300 nan 0.000 0.474 77 Y N 0.813 120.665 120.300 -0.746 0.000 2.200 77 Y HA -0.172 4.377 4.550 -0.000 0.000 0.290 77 Y C 2.716 177.984 175.900 -1.054 0.000 1.137 77 Y CA 1.812 59.434 58.100 -0.796 0.000 1.163 77 Y CB -0.996 37.203 38.460 -0.435 0.000 0.988 77 Y HN 0.212 nan 8.280 nan 0.000 0.518 78 Q N -0.360 118.853 119.800 -0.977 0.000 2.124 78 Q HA -0.187 4.152 4.340 -0.001 0.000 0.202 78 Q C 2.152 177.853 176.000 -0.498 0.000 0.977 78 Q CA 1.436 56.734 55.803 -0.841 0.000 0.850 78 Q CB -0.080 28.319 28.738 -0.566 0.000 0.901 78 Q HN 0.472 nan 8.270 nan 0.000 0.429 79 R N -0.993 119.187 120.500 -0.534 0.000 2.173 79 R HA 0.016 4.356 4.340 -0.001 0.000 0.208 79 R C 1.850 177.885 176.300 -0.442 0.000 1.035 79 R CA 0.694 56.554 56.100 -0.400 0.000 1.004 79 R CB 0.479 30.586 30.300 -0.322 0.000 0.917 79 R HN 0.052 nan 8.270 nan 0.000 0.462 80 V N -0.619 118.876 119.914 -0.698 0.000 3.151 80 V HA 0.221 4.341 4.120 -0.001 0.000 0.241 80 V C 0.923 176.808 176.094 -0.348 0.000 1.173 80 V CA 0.627 62.557 62.300 -0.617 0.000 1.154 80 V CB 0.917 32.057 31.823 -1.138 0.000 0.898 80 V HN 0.156 nan 8.190 nan 0.000 0.473 81 A N 1.151 123.732 122.820 -0.398 0.000 3.197 81 A HA 0.291 4.611 4.320 -0.001 0.000 0.263 81 A C 0.365 177.932 177.584 -0.028 0.000 1.524 81 A CA -0.166 51.803 52.037 -0.113 0.000 1.176 81 A CB -0.763 18.304 19.000 0.112 0.000 1.096 81 A HN 0.443 nan 8.150 nan 0.000 0.655 82 K N 0.900 121.276 120.400 -0.041 0.000 2.248 82 K HA 0.384 4.704 4.320 -0.001 0.000 0.281 82 K C 1.377 177.975 176.600 -0.004 0.000 1.054 82 K CA 0.172 56.456 56.287 -0.005 0.000 0.903 82 K CB 1.243 33.741 32.500 -0.004 0.000 1.077 82 K HN 0.318 nan 8.250 nan 0.000 0.474 83 K N 3.417 123.810 120.400 -0.012 0.000 2.044 83 K HA -0.226 4.094 4.320 -0.001 0.000 0.210 83 K C 1.431 178.041 176.600 0.018 0.000 1.049 83 K CA 2.551 58.831 56.287 -0.012 0.000 0.927 83 K CB -0.971 31.519 32.500 -0.017 0.000 0.713 83 K HN 0.837 nan 8.250 nan 0.000 0.443 84 D N -0.192 120.227 120.400 0.032 0.000 2.117 84 D HA -0.100 4.539 4.640 -0.001 0.000 0.198 84 D C 2.061 178.403 176.300 0.069 0.000 0.982 84 D CA 1.325 55.353 54.000 0.048 0.000 0.828 84 D CB -1.047 39.780 40.800 0.046 0.000 0.967 84 D HN 0.503 nan 8.370 nan 0.000 0.464 85 C N 0.483 119.829 119.300 0.077 0.000 2.453 85 C HA 0.056 4.515 4.460 -0.001 0.000 0.277 85 C C 2.873 177.961 174.990 0.164 0.000 1.262 85 C CA -0.032 59.067 59.018 0.134 0.000 1.718 85 C CB -1.068 26.755 27.740 0.138 0.000 2.031 85 C HN 0.325 nan 8.230 nan 0.000 0.480 86 I N 1.804 122.400 120.570 0.043 0.000 2.208 86 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 86 I C 2.984 179.127 176.117 0.042 0.000 1.097 86 I CA 2.196 63.432 61.300 -0.106 0.000 1.363 86 I CB -0.657 37.216 38.000 -0.212 0.000 1.051 86 I HN 0.433 nan 8.210 nan 0.000 0.413 87 K N 1.265 121.700 120.400 0.058 0.000 2.032 87 K HA -0.243 4.076 4.320 -0.001 0.000 0.209 87 K C 2.412 179.071 176.600 0.098 0.000 1.048 87 K CA 2.340 58.670 56.287 0.073 0.000 0.927 87 K CB -1.495 31.040 32.500 0.059 0.000 0.712 87 K HN 0.478 nan 8.250 nan 0.000 0.441 88 K N 0.090 120.564 120.400 0.122 0.000 2.148 88 K HA -0.066 4.254 4.320 -0.001 0.000 0.204 88 K C 2.016 178.712 176.600 0.159 0.000 1.050 88 K CA 1.473 57.833 56.287 0.122 0.000 0.942 88 K CB -1.045 31.529 32.500 0.123 0.000 0.724 88 K HN 0.731 nan 8.250 nan 0.000 0.446 89 W N 0.700 122.021 121.300 0.035 0.000 2.379 89 W HA -0.123 4.536 4.660 -0.001 0.000 0.307 89 W C 1.721 178.242 176.519 0.003 0.000 1.200 89 W CA 1.476 58.851 57.345 0.049 0.000 1.297 89 W CB -0.200 29.328 29.460 0.114 0.000 1.140 89 W HN 0.257 nan 8.180 nan 0.000 0.507 90 I N 1.116 121.807 120.570 0.201 0.000 2.163 90 I HA -0.362 3.808 4.170 -0.001 0.000 0.243 90 I C 2.404 178.509 176.117 -0.019 0.000 1.085 90 I CA 1.964 63.307 61.300 0.072 0.000 1.347 90 I CB -0.557 37.495 38.000 0.086 0.000 1.044 90 I HN 0.007 nan 8.210 nan 0.000 0.408 91 E N 0.394 120.594 120.200 0.000 0.000 2.031 91 E HA -0.244 4.106 4.350 -0.001 0.000 0.193 91 E C 2.372 178.932 176.600 -0.068 0.000 0.994 91 E CA 1.196 57.584 56.400 -0.020 0.000 0.800 91 E CB -0.144 29.558 29.700 0.003 0.000 0.752 91 E HN 0.368 nan 8.360 nan 0.000 0.447 92 R N 0.480 120.920 120.500 -0.101 0.000 2.091 92 R HA -0.089 4.250 4.340 -0.001 0.000 0.238 92 R C 1.634 177.797 176.300 -0.228 0.000 1.136 92 R CA 1.058 57.063 56.100 -0.157 0.000 0.959 92 R CB 0.120 30.307 30.300 -0.188 0.000 0.856 92 R HN -0.077 nan 8.270 nan 0.000 0.437 93 K N 0.517 120.717 120.400 -0.332 0.000 2.404 93 K HA 0.068 4.388 4.320 -0.001 0.000 0.194 93 K C -0.003 176.483 176.600 -0.190 0.000 1.023 93 K CA 0.184 56.261 56.287 -0.349 0.000 1.094 93 K CB 0.411 32.546 32.500 -0.608 0.000 0.841 93 K HN 0.162 nan 8.250 nan 0.000 0.523 94 Q N 0.525 120.246 119.800 -0.132 0.000 2.463 94 Q HA -0.196 4.144 4.340 -0.001 0.000 0.299 94 Q C -0.671 175.289 176.000 -0.066 0.000 1.353 94 Q CA 0.603 56.359 55.803 -0.077 0.000 0.828 94 Q CB -2.189 26.511 28.738 -0.064 0.000 1.157 94 Q HN 0.342 nan 8.270 nan 0.000 0.436 95 L N 0.585 121.768 121.223 -0.067 0.000 2.334 95 L HA 0.122 4.462 4.340 -0.001 0.000 0.277 95 L C 1.639 178.489 176.870 -0.034 0.000 1.075 95 L CA -0.337 54.461 54.840 -0.070 0.000 0.804 95 L CB 0.797 42.815 42.059 -0.070 0.000 1.174 95 L HN 0.135 nan 8.230 nan 0.000 0.438 96 D N 0.872 121.252 120.400 -0.032 0.000 2.178 96 D HA -0.121 4.519 4.640 -0.001 0.000 0.202 96 D C -0.063 176.339 176.300 0.169 0.000 0.974 96 D CA 1.287 55.328 54.000 0.069 0.000 0.841 96 D CB -0.096 40.777 40.800 0.122 0.000 0.953 96 D HN 0.469 nan 8.370 nan 0.000 0.478 97 Y N -2.802 117.488 120.300 -0.017 0.000 2.779 97 Y HA 0.568 5.119 4.550 0.001 0.000 0.340 97 Y C -2.226 173.646 175.900 -0.047 0.000 1.252 97 Y CA -1.930 56.153 58.100 -0.028 0.000 1.072 97 Y CB 0.739 39.169 38.460 -0.050 0.000 1.343 97 Y HN -0.096 nan 8.280 nan 0.000 0.450 98 L N 1.997 123.239 121.223 0.032 0.000 2.376 98 L HA 0.783 5.123 4.340 -0.001 0.000 0.275 98 L C 0.443 177.322 176.870 0.014 0.000 0.987 98 L CA -0.220 54.568 54.840 -0.086 0.000 0.828 98 L CB 2.029 44.028 42.059 -0.099 0.000 1.249 98 L HN 1.021 nan 8.230 nan 0.000 0.409 99 G N 6.425 115.179 108.800 -0.078 0.000 3.325 99 G HA2 0.203 4.162 3.960 -0.001 0.000 0.242 99 G HA3 0.203 4.162 3.960 -0.001 0.000 0.242 99 G C 0.092 175.075 174.900 0.138 0.000 1.120 99 G CA 0.028 45.006 45.100 -0.205 0.000 1.778 99 G HN 0.496 nan 8.290 nan 0.000 0.610 100 I N 1.033 121.755 120.570 0.254 0.000 2.362 100 I HA 0.251 4.421 4.170 -0.001 0.000 0.289 100 I C -2.225 174.182 176.117 0.483 0.000 0.994 100 I CA -2.533 58.989 61.300 0.370 0.000 1.158 100 I CB 2.549 40.661 38.000 0.187 0.000 1.315 100 I HN -0.039 nan 8.210 nan 0.000 0.451 101 P HA 0.143 nan 4.420 nan 0.000 0.268 101 P C -0.540 176.891 177.300 0.218 0.000 1.204 101 P CA -0.131 63.133 63.100 0.274 0.000 0.768 101 P CB 0.479 32.305 31.700 0.209 0.000 0.842 102 L N 3.180 124.441 121.223 0.064 0.000 2.397 102 L HA 0.286 4.625 4.340 -0.001 0.000 0.271 102 L C 0.606 177.375 176.870 -0.168 0.000 1.148 102 L CA -0.388 54.408 54.840 -0.073 0.000 0.825 102 L CB -0.043 41.882 42.059 -0.223 0.000 1.117 102 L HN 0.346 nan 8.230 nan 0.000 0.456 103 F N 1.829 121.589 119.950 -0.317 0.000 2.404 103 F HA 0.291 4.818 4.527 -0.000 0.000 0.339 103 F C -0.141 175.436 175.800 -0.371 0.000 1.105 103 F CA -0.249 57.580 58.000 -0.284 0.000 1.087 103 F CB 0.855 39.770 39.000 -0.143 0.000 1.143 103 F HN 0.300 nan 8.300 nan 0.000 0.491 104 Y N 3.137 122.986 120.300 -0.751 0.000 2.467 104 Y HA 0.549 5.099 4.550 -0.001 0.000 0.259 104 Y C 1.024 176.545 175.900 -0.632 0.000 1.084 104 Y CA 0.154 57.968 58.100 -0.477 0.000 1.275 104 Y CB 0.746 39.089 38.460 -0.197 0.000 1.208 104 Y HN 0.787 nan 8.280 nan 0.000 0.511 105 G N -0.440 107.678 108.800 -1.136 0.000 2.321 105 G HA2 0.429 4.388 3.960 -0.001 0.000 0.298 105 G HA3 0.429 4.388 3.960 -0.001 0.000 0.298 105 G C -1.424 173.222 174.900 -0.424 0.000 1.385 105 G CA -0.364 44.377 45.100 -0.599 0.000 0.856 105 G HN 0.333 nan 8.290 nan 0.000 0.584 106 S N -1.585 114.019 115.700 -0.160 0.000 2.595 106 S HA 1.009 5.479 4.470 -0.001 0.000 0.270 106 S C -0.002 174.258 174.600 -0.567 0.000 1.145 106 S CA 0.452 58.431 58.200 -0.369 0.000 0.825 106 S CB 1.552 64.762 63.200 0.018 0.000 1.107 106 S HN 2.741 nan 8.310 nan 0.000 0.461 107 G N 0.140 108.266 108.800 -1.123 0.000 2.435 107 G HA2 0.482 4.441 3.960 -0.001 0.000 0.228 107 G HA3 0.482 4.441 3.960 -0.001 0.000 0.228 107 G C -2.236 172.424 174.900 -0.401 0.000 1.198 107 G CA -0.705 44.083 45.100 -0.520 0.000 0.948 107 G HN 0.926 nan 8.290 nan 0.000 0.487 108 L N 0.107 121.359 121.223 0.050 0.000 2.341 108 L HA 0.800 5.140 4.340 -0.001 0.000 0.267 108 L C -0.146 176.971 176.870 0.411 0.000 1.009 108 L CA -0.794 54.192 54.840 0.244 0.000 0.819 108 L CB 2.374 44.523 42.059 0.150 0.000 1.323 108 L HN 0.661 nan 8.230 nan 0.000 0.425 109 T N 0.201 114.999 114.554 0.407 0.000 2.903 109 T HA 0.625 4.975 4.350 -0.001 0.000 0.299 109 T C -0.764 174.121 174.700 0.308 0.000 1.093 109 T CA -0.193 62.060 62.100 0.255 0.000 1.002 109 T CB 1.756 70.646 68.868 0.037 0.000 1.127 109 T HN 0.737 nan 8.240 nan 0.000 0.488 110 E N 1.072 121.405 120.200 0.221 0.000 2.191 110 E HA 0.699 5.048 4.350 -0.001 0.000 0.278 110 E C 0.217 177.001 176.600 0.307 0.000 0.972 110 E CA -0.244 56.312 56.400 0.260 0.000 0.804 110 E CB 0.689 30.482 29.700 0.155 0.000 1.110 110 E HN 0.889 nan 8.360 nan 0.000 0.394 111 F N -0.129 120.061 119.950 0.401 0.000 2.532 111 F HA 0.566 5.093 4.527 -0.001 0.000 0.278 111 F C 1.960 177.887 175.800 0.212 0.000 0.975 111 F CA 1.578 59.795 58.000 0.362 0.000 1.292 111 F CB -0.626 38.514 39.000 0.234 0.000 1.112 111 F HN 0.879 nan 8.300 nan 0.000 0.703 112 K N -0.470 120.049 120.400 0.198 0.000 4.355 112 K HA 0.599 4.919 4.320 -0.001 0.000 0.265 112 K C 2.105 178.770 176.600 0.108 0.000 1.289 112 K CA 0.638 56.999 56.287 0.124 0.000 1.755 112 K CB -1.000 31.560 32.500 0.100 0.000 2.770 112 K HN 0.797 nan 8.250 nan 0.000 0.626 113 G N -0.056 108.798 108.800 0.090 0.000 2.744 113 G HA2 0.372 4.331 3.960 -0.001 0.000 0.211 113 G HA3 0.372 4.331 3.960 -0.001 0.000 0.211 113 G C 1.001 175.943 174.900 0.069 0.000 1.146 113 G CA 1.086 46.227 45.100 0.068 0.000 0.787 113 G HN 0.843 nan 8.290 nan 0.000 0.534 114 R N 0.579 121.135 120.500 0.094 0.000 2.410 114 R HA 0.678 5.017 4.340 -0.001 0.000 0.288 114 R C -0.006 176.333 176.300 0.065 0.000 1.051 114 R CA -0.331 55.784 56.100 0.024 0.000 1.021 114 R CB 0.360 30.638 30.300 -0.036 0.000 1.032 114 R HN 0.153 nan 8.270 nan 0.000 0.481 115 S N 0.890 116.559 115.700 -0.052 0.000 2.525 115 S HA 0.590 5.060 4.470 -0.001 0.000 0.278 115 S C -1.095 173.420 174.600 -0.141 0.000 1.234 115 S CA -0.110 58.110 58.200 0.033 0.000 1.058 115 S CB 0.393 63.610 63.200 0.027 0.000 0.983 115 S HN 0.544 nan 8.310 nan 0.000 0.495 116 Y N 1.012 121.429 120.300 0.195 0.000 2.429 116 Y HA 0.488 5.038 4.550 -0.000 0.000 0.342 116 Y C 0.443 176.495 175.900 0.253 0.000 1.004 116 Y CA -0.928 57.310 58.100 0.230 0.000 1.075 116 Y CB 1.257 39.919 38.460 0.336 0.000 1.214 116 Y HN 0.506 nan 8.280 nan 0.000 0.455 117 R N 3.429 124.127 120.500 0.330 0.000 2.410 117 R HA 0.580 4.920 4.340 -0.001 0.000 0.288 117 R C -1.498 175.013 176.300 0.352 0.000 1.051 117 R CA -0.373 55.878 56.100 0.252 0.000 1.021 117 R CB 0.604 31.012 30.300 0.181 0.000 1.032 117 R HN 0.654 nan 8.270 nan 0.000 0.481 118 F N 1.448 121.507 119.950 0.182 0.000 2.626 118 F HA 0.590 5.117 4.527 -0.001 0.000 0.311 118 F C -1.418 174.442 175.800 0.100 0.000 1.088 118 F CA -1.332 56.749 58.000 0.134 0.000 0.949 118 F CB 1.769 40.816 39.000 0.078 0.000 1.322 118 F HN 0.386 nan 8.300 nan 0.000 0.461 119 M N 3.590 123.331 119.600 0.236 0.000 2.271 119 M HA 0.607 5.087 4.480 -0.001 0.000 0.285 119 M C -2.093 174.228 176.300 0.036 0.000 1.059 119 M CA -0.743 54.621 55.300 0.107 0.000 0.940 119 M CB 2.103 34.798 32.600 0.158 0.000 1.636 119 M HN 0.599 nan 8.290 nan 0.000 0.460 120 V N 6.090 125.900 119.914 -0.173 0.000 2.383 120 V HA 0.534 4.653 4.120 -0.001 0.000 0.275 120 V C -0.041 175.897 176.094 -0.259 0.000 1.036 120 V CA -0.452 61.608 62.300 -0.400 0.000 0.889 120 V CB 1.210 32.418 31.823 -1.024 0.000 0.985 120 V HN 0.823 nan 8.190 nan 0.000 0.459 121 M N 2.225 121.739 119.600 -0.144 0.000 2.690 121 M HA 0.492 4.972 4.480 -0.001 0.000 0.302 121 M C -0.111 176.232 176.300 0.071 0.000 1.234 121 M CA -0.874 54.405 55.300 -0.035 0.000 0.853 121 M CB 1.729 34.224 32.600 -0.176 0.000 1.748 121 M HN 0.728 nan 8.290 nan 0.000 0.469 122 E N 1.709 122.003 120.200 0.157 0.000 2.465 122 E HA -0.015 4.335 4.350 -0.001 0.000 0.260 122 E C -0.239 176.282 176.600 -0.132 0.000 0.980 122 E CA 0.055 56.491 56.400 0.059 0.000 0.927 122 E CB 0.865 30.586 29.700 0.035 0.000 0.934 122 E HN 0.417 nan 8.360 nan 0.000 0.459 123 R N 4.399 124.763 120.500 -0.226 0.000 2.537 123 R HA 0.209 4.549 4.340 -0.001 0.000 0.280 123 R C -0.575 175.595 176.300 -0.217 0.000 1.058 123 R CA -0.010 55.911 56.100 -0.299 0.000 1.057 123 R CB 0.361 30.331 30.300 -0.549 0.000 0.973 123 R HN 0.506 nan 8.270 nan 0.000 0.438 124 L N 2.122 123.237 121.223 -0.180 0.000 2.257 124 L HA 0.595 4.935 4.340 -0.001 0.000 0.257 124 L C 0.803 177.659 176.870 -0.024 0.000 1.033 124 L CA -0.995 53.773 54.840 -0.119 0.000 0.835 124 L CB 2.049 43.995 42.059 -0.189 0.000 1.398 124 L HN 0.842 nan 8.230 nan 0.000 0.429 125 G N -0.451 108.359 108.800 0.018 0.000 2.695 125 G HA2 0.414 4.373 3.960 -0.001 0.000 0.213 125 G HA3 0.414 4.373 3.960 -0.001 0.000 0.213 125 G C -0.480 174.415 174.900 -0.010 0.000 1.406 125 G CA -0.627 44.494 45.100 0.036 0.000 1.049 125 G HN 0.454 nan 8.290 nan 0.000 0.573 126 I N 0.908 121.460 120.570 -0.030 0.000 2.696 126 I HA 0.148 4.318 4.170 -0.001 0.000 0.284 126 I C 0.278 176.353 176.117 -0.070 0.000 1.129 126 I CA -0.472 60.797 61.300 -0.052 0.000 1.410 126 I CB 0.803 38.760 38.000 -0.072 0.000 1.399 126 I HN 0.716 nan 8.210 nan 0.000 0.579 127 D N 4.871 125.241 120.400 -0.051 0.000 2.344 127 D HA 0.066 4.706 4.640 -0.001 0.000 0.244 127 D C 0.622 176.871 176.300 -0.085 0.000 1.134 127 D CA -0.516 53.456 54.000 -0.047 0.000 0.930 127 D CB 0.949 41.748 40.800 -0.003 0.000 1.175 127 D HN 0.319 nan 8.370 nan 0.000 0.437 128 L N 0.329 121.499 121.223 -0.089 0.000 2.240 128 L HA -0.043 4.297 4.340 -0.001 0.000 0.211 128 L C 2.426 179.354 176.870 0.098 0.000 1.106 128 L CA 1.352 56.141 54.840 -0.085 0.000 0.793 128 L CB -1.099 40.836 42.059 -0.207 0.000 0.927 128 L HN 0.660 nan 8.230 nan 0.000 0.446 129 Q N -0.477 119.367 119.800 0.074 0.000 2.084 129 Q HA -0.233 4.107 4.340 -0.001 0.000 0.202 129 Q C 2.322 178.345 176.000 0.039 0.000 0.978 129 Q CA 1.852 57.705 55.803 0.083 0.000 0.844 129 Q CB 0.176 28.972 28.738 0.097 0.000 0.898 129 Q HN 0.266 nan 8.270 nan 0.000 0.426 130 K N 0.433 120.841 120.400 0.014 0.000 2.147 130 K HA -0.087 4.233 4.320 -0.001 0.000 0.205 130 K C 1.829 178.420 176.600 -0.015 0.000 1.049 130 K CA 1.332 57.616 56.287 -0.005 0.000 0.936 130 K CB -0.499 31.990 32.500 -0.018 0.000 0.722 130 K HN 0.656 nan 8.250 nan 0.000 0.446 131 I N -0.752 119.802 120.570 -0.026 0.000 3.904 131 I HA 0.234 4.404 4.170 -0.001 0.000 0.333 131 I C 0.399 176.571 176.117 0.093 0.000 1.361 131 I CA -0.478 60.805 61.300 -0.029 0.000 1.116 131 I CB 0.097 37.979 38.000 -0.196 0.000 1.028 131 I HN 0.013 nan 8.210 nan 0.000 0.398 132 S N 0.838 116.570 115.700 0.054 0.000 2.592 132 S HA 0.607 5.076 4.470 -0.001 0.000 0.271 132 S C 0.733 175.242 174.600 -0.152 0.000 1.326 132 S CA -0.152 57.943 58.200 -0.175 0.000 1.024 132 S CB 1.372 64.288 63.200 -0.472 0.000 0.921 132 S HN 0.382 nan 8.310 nan 0.000 0.527 133 G N 0.262 108.930 108.800 -0.220 0.000 2.516 133 G HA2 0.478 4.438 3.960 -0.001 0.000 0.276 133 G HA3 0.478 4.438 3.960 -0.001 0.000 0.276 133 G C 0.258 175.088 174.900 -0.117 0.000 1.390 133 G CA -0.325 44.713 45.100 -0.103 0.000 1.050 133 G HN 1.328 nan 8.290 nan 0.000 0.519 134 Q N -0.338 119.422 119.800 -0.068 0.000 2.436 134 Q HA 0.095 4.435 4.340 -0.001 0.000 0.326 134 Q C 0.920 176.882 176.000 -0.064 0.000 1.079 134 Q CA 0.779 56.551 55.803 -0.053 0.000 1.049 134 Q CB -0.693 28.023 28.738 -0.036 0.000 1.047 134 Q HN 0.801 nan 8.270 nan 0.000 0.386 135 N N 0.847 119.518 118.700 -0.048 0.000 2.740 135 N HA -0.178 4.561 4.740 -0.001 0.000 0.248 135 N C 0.842 176.329 175.510 -0.038 0.000 1.062 135 N CA 2.124 55.155 53.050 -0.032 0.000 0.704 135 N CB -1.467 37.005 38.487 -0.025 0.000 0.968 135 N HN 2.122 nan 8.380 nan 0.000 0.547 136 G N -0.783 107.967 108.800 -0.084 0.000 2.283 136 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.280 136 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.280 136 G C 0.430 175.180 174.900 -0.251 0.000 1.029 136 G CA 1.242 46.263 45.100 -0.132 0.000 0.840 136 G HN 1.034 nan 8.290 nan 0.000 0.505 137 T N -2.451 111.905 114.554 -0.330 0.000 2.944 137 T HA 0.822 5.172 4.350 -0.001 0.000 0.284 137 T C -0.241 174.067 174.700 -0.653 0.000 1.010 137 T CA -0.867 61.055 62.100 -0.297 0.000 1.025 137 T CB 2.131 70.947 68.868 -0.087 0.000 1.079 137 T HN 0.407 nan 8.240 nan 0.000 0.516 138 F N -0.454 119.548 119.950 0.087 0.000 2.603 138 F HA 0.516 5.042 4.527 -0.001 0.000 0.317 138 F C 0.528 176.345 175.800 0.028 0.000 1.066 138 F CA -1.464 56.556 58.000 0.033 0.000 0.941 138 F CB 1.702 40.686 39.000 -0.026 0.000 1.291 138 F HN 0.470 nan 8.300 nan 0.000 0.472 139 K N 1.142 121.654 120.400 0.187 0.000 2.485 139 K HA -0.020 4.299 4.320 -0.001 0.000 0.277 139 K C 1.006 177.659 176.600 0.087 0.000 0.990 139 K CA -0.103 56.237 56.287 0.088 0.000 0.994 139 K CB 0.822 33.339 32.500 0.028 0.000 0.906 139 K HN 0.667 nan 8.250 nan 0.000 0.488 140 K N 1.907 122.348 120.400 0.069 0.000 2.074 140 K HA -0.229 4.091 4.320 -0.001 0.000 0.209 140 K C 2.041 178.666 176.600 0.041 0.000 1.048 140 K CA 2.204 58.532 56.287 0.068 0.000 0.926 140 K CB -0.103 32.429 32.500 0.054 0.000 0.713 140 K HN 0.688 nan 8.250 nan 0.000 0.444 141 S N -0.498 115.210 115.700 0.013 0.000 2.383 141 S HA -0.144 4.326 4.470 -0.001 0.000 0.229 141 S C 1.908 176.479 174.600 -0.048 0.000 1.030 141 S CA 1.784 59.976 58.200 -0.012 0.000 1.002 141 S CB -0.710 62.477 63.200 -0.022 0.000 0.829 141 S HN 0.361 nan 8.310 nan 0.000 0.467 142 T N 2.035 116.541 114.554 -0.079 0.000 2.812 142 T HA 0.056 4.406 4.350 -0.001 0.000 0.264 142 T C 1.925 176.557 174.700 -0.114 0.000 1.042 142 T CA 1.196 63.184 62.100 -0.187 0.000 1.140 142 T CB -0.539 68.136 68.868 -0.321 0.000 0.870 142 T HN 0.282 nan 8.240 nan 0.000 0.445 143 V N 1.692 121.624 119.914 0.031 0.000 2.287 143 V HA -0.136 3.984 4.120 -0.001 0.000 0.248 143 V C 2.470 178.626 176.094 0.103 0.000 1.053 143 V CA 1.559 63.963 62.300 0.172 0.000 1.027 143 V CB -0.643 31.345 31.823 0.274 0.000 0.646 143 V HN 0.433 nan 8.190 nan 0.000 0.447 144 L N -0.608 120.637 121.223 0.037 0.000 2.072 144 L HA -0.195 4.144 4.340 -0.001 0.000 0.205 144 L C 2.631 179.494 176.870 -0.012 0.000 1.079 144 L CA 1.773 56.615 54.840 0.002 0.000 0.752 144 L CB -0.579 41.479 42.059 -0.002 0.000 0.906 144 L HN 0.399 nan 8.230 nan 0.000 0.436 145 Q N 0.583 120.366 119.800 -0.028 0.000 2.084 145 Q HA -0.216 4.124 4.340 -0.001 0.000 0.202 145 Q C 2.358 178.338 176.000 -0.033 0.000 0.978 145 Q CA 1.530 57.310 55.803 -0.040 0.000 0.844 145 Q CB -0.062 28.637 28.738 -0.065 0.000 0.898 145 Q HN 0.489 nan 8.270 nan 0.000 0.426 146 L N -0.216 120.983 121.223 -0.040 0.000 2.042 146 L HA -0.139 4.201 4.340 -0.001 0.000 0.210 146 L C 2.448 179.352 176.870 0.057 0.000 1.076 146 L CA 1.167 55.996 54.840 -0.017 0.000 0.749 146 L CB -0.735 41.272 42.059 -0.088 0.000 0.893 146 L HN 0.430 nan 8.230 nan 0.000 0.432 147 G N 0.077 108.914 108.800 0.061 0.000 2.408 147 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.217 147 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.217 147 G C 1.585 176.491 174.900 0.010 0.000 1.150 147 G CA 0.584 45.682 45.100 -0.002 0.000 0.776 147 G HN 0.282 nan 8.290 nan 0.000 0.542 148 I N 0.217 120.791 120.570 0.007 0.000 2.226 148 I HA -0.131 4.039 4.170 -0.001 0.000 0.245 148 I C 2.925 179.040 176.117 -0.004 0.000 1.100 148 I CA 0.758 62.070 61.300 0.020 0.000 1.374 148 I CB -0.095 37.906 38.000 0.002 0.000 1.057 148 I HN -0.004 nan 8.210 nan 0.000 0.413 149 R N 0.143 120.624 120.500 -0.033 0.000 2.092 149 R HA -0.071 4.269 4.340 -0.001 0.000 0.231 149 R C 2.116 178.390 176.300 -0.043 0.000 1.119 149 R CA 1.218 57.270 56.100 -0.080 0.000 0.970 149 R CB -0.551 29.710 30.300 -0.064 0.000 0.864 149 R HN 0.343 nan 8.270 nan 0.000 0.440 150 M N 0.473 120.075 119.600 0.004 0.000 2.175 150 M HA -0.045 4.434 4.480 -0.001 0.000 0.264 150 M C 2.392 178.714 176.300 0.036 0.000 1.063 150 M CA 1.174 56.484 55.300 0.016 0.000 1.119 150 M CB -0.826 31.799 32.600 0.041 0.000 1.377 150 M HN 0.062 nan 8.290 nan 0.000 0.415 151 L N -0.061 121.211 121.223 0.082 0.000 2.083 151 L HA -0.247 4.093 4.340 -0.001 0.000 0.209 151 L C 2.082 178.995 176.870 0.072 0.000 1.083 151 L CA 1.022 55.953 54.840 0.152 0.000 0.752 151 L CB -0.712 41.488 42.059 0.235 0.000 0.899 151 L HN 0.250 nan 8.230 nan 0.000 0.433 152 D N -0.393 120.024 120.400 0.029 0.000 2.117 152 D HA -0.154 4.486 4.640 -0.001 0.000 0.197 152 D C 2.318 178.619 176.300 0.001 0.000 0.987 152 D CA 1.218 55.230 54.000 0.021 0.000 0.829 152 D CB -0.167 40.615 40.800 -0.029 0.000 0.961 152 D HN 0.120 nan 8.370 nan 0.000 0.460 153 V N 1.148 121.047 119.914 -0.026 0.000 2.358 153 V HA -0.201 3.919 4.120 -0.001 0.000 0.246 153 V C 2.673 178.725 176.094 -0.069 0.000 1.047 153 V CA 1.054 63.347 62.300 -0.013 0.000 1.035 153 V CB -0.464 31.366 31.823 0.012 0.000 0.658 153 V HN 0.197 nan 8.190 nan 0.000 0.452 154 L N -0.163 120.972 121.223 -0.147 0.000 2.017 154 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 154 L C 2.618 179.105 176.870 -0.639 0.000 1.073 154 L CA 2.099 56.685 54.840 -0.423 0.000 0.745 154 L CB -0.652 41.249 42.059 -0.263 0.000 0.894 154 L HN 0.425 nan 8.230 nan 0.000 0.432 155 E N -0.326 119.521 120.200 -0.587 0.000 2.058 155 E HA -0.303 4.046 4.350 -0.001 0.000 0.194 155 E C 2.206 178.561 176.600 -0.408 0.000 0.997 155 E CA 1.632 57.510 56.400 -0.870 0.000 0.801 155 E CB -0.208 29.018 29.700 -0.789 0.000 0.746 155 E HN 0.400 nan 8.360 nan 0.000 0.450 156 Y N 1.623 121.653 120.300 -0.450 0.000 2.097 156 Y HA -0.233 4.317 4.550 0.000 0.000 0.282 156 Y C 2.223 177.910 175.900 -0.356 0.000 1.152 156 Y CA 2.329 60.032 58.100 -0.661 0.000 1.136 156 Y CB -0.319 37.726 38.460 -0.692 0.000 0.975 156 Y HN 0.224 nan 8.280 nan 0.000 0.498 157 I N -2.582 117.923 120.570 -0.107 0.000 2.315 157 I HA -0.245 3.925 4.170 -0.001 0.000 0.248 157 I C 1.969 178.192 176.117 0.178 0.000 1.117 157 I CA 1.873 63.224 61.300 0.084 0.000 1.404 157 I CB -0.930 37.273 38.000 0.338 0.000 1.071 157 I HN 0.240 nan 8.210 nan 0.000 0.419 158 H N 0.661 119.773 119.070 0.071 0.000 2.357 158 H HA -0.154 4.401 4.556 -0.000 0.000 0.301 158 H C 2.067 177.482 175.328 0.146 0.000 1.082 158 H CA 1.309 57.469 56.048 0.187 0.000 1.342 158 H CB 0.118 29.985 29.762 0.174 0.000 1.389 158 H HN 0.379 nan 8.280 nan 0.000 0.511 159 E N 1.116 121.350 120.200 0.057 0.000 2.204 159 E HA -0.111 4.238 4.350 -0.001 0.000 0.195 159 E C 1.029 177.540 176.600 -0.149 0.000 0.990 159 E CA 0.795 57.160 56.400 -0.059 0.000 0.821 159 E CB 0.005 29.569 29.700 -0.228 0.000 0.750 159 E HN 0.357 nan 8.360 nan 0.000 0.477 160 N N 0.610 119.181 118.700 -0.215 0.000 2.295 160 N HA 0.025 4.764 4.740 -0.001 0.000 0.221 160 N C -0.649 174.852 175.510 -0.016 0.000 1.129 160 N CA 0.579 53.512 53.050 -0.195 0.000 0.836 160 N CB 0.438 38.701 38.487 -0.373 0.000 1.040 160 N HN 0.236 nan 8.380 nan 0.000 0.494 161 E N -1.409 118.783 120.200 -0.015 0.000 4.047 161 E HA -0.215 4.134 4.350 -0.001 0.000 0.340 161 E C -0.944 175.529 176.600 -0.213 0.000 0.720 161 E CA 0.696 56.921 56.400 -0.291 0.000 1.320 161 E CB -1.394 28.071 29.700 -0.392 0.000 1.685 161 E HN 0.361 nan 8.360 nan 0.000 0.416 162 Y N -0.076 120.364 120.300 0.232 0.000 2.429 162 Y HA 0.517 5.067 4.550 -0.000 0.000 0.342 162 Y C 0.403 176.590 175.900 0.478 0.000 1.004 162 Y CA -0.730 57.568 58.100 0.331 0.000 1.075 162 Y CB 1.643 40.303 38.460 0.333 0.000 1.214 162 Y HN -0.039 nan 8.280 nan 0.000 0.455 163 V N -0.140 120.086 119.914 0.521 0.000 2.815 163 V HA 0.385 4.505 4.120 -0.001 0.000 0.314 163 V C 0.332 176.658 176.094 0.387 0.000 1.064 163 V CA -0.526 62.020 62.300 0.411 0.000 0.952 163 V CB 1.861 33.796 31.823 0.186 0.000 1.020 163 V HN 0.993 nan 8.190 nan 0.000 0.439 164 H N 2.381 121.577 119.070 0.209 0.000 2.370 164 H HA 0.156 4.712 4.556 -0.001 0.000 0.304 164 H C 1.767 177.119 175.328 0.041 0.000 1.055 164 H CA 2.069 58.151 56.048 0.058 0.000 1.373 164 H CB 0.709 30.435 29.762 -0.059 0.000 1.423 164 H HN 1.311 nan 8.280 nan 0.000 0.533 165 G N 0.753 109.657 108.800 0.172 0.000 2.212 165 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.266 165 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.266 165 G C 0.254 175.228 174.900 0.124 0.000 0.978 165 G CA 0.829 45.988 45.100 0.098 0.000 0.632 165 G HN 0.571 nan 8.290 nan 0.000 0.537 166 D N -0.190 120.375 120.400 0.275 0.000 3.216 166 D HA 0.278 4.918 4.640 -0.001 0.000 0.348 166 D C 0.513 177.011 176.300 0.329 0.000 1.407 166 D CA -0.533 53.613 54.000 0.242 0.000 0.744 166 D CB -0.330 40.516 40.800 0.077 0.000 1.264 166 D HN 0.370 nan 8.370 nan 0.000 0.543 167 I N 2.060 122.755 120.570 0.208 0.000 2.556 167 I HA 0.159 4.329 4.170 -0.001 0.000 0.284 167 I C 0.544 176.649 176.117 -0.019 0.000 1.114 167 I CA 0.590 61.887 61.300 -0.005 0.000 1.418 167 I CB 0.349 38.313 38.000 -0.060 0.000 1.394 167 I HN 0.089 nan 8.210 nan 0.000 0.552 168 K N 4.091 124.505 120.400 0.022 0.000 2.685 168 K HA 0.532 4.851 4.320 -0.001 0.000 0.290 168 K C -0.146 176.579 176.600 0.209 0.000 1.018 168 K CA -0.623 55.670 56.287 0.010 0.000 0.860 168 K CB 0.903 33.430 32.500 0.045 0.000 1.498 168 K HN 0.311 nan 8.250 nan 0.000 0.390 169 A N 0.959 123.972 122.820 0.322 0.000 1.940 169 A HA -0.111 4.209 4.320 -0.001 0.000 0.219 169 A C 2.183 179.830 177.584 0.106 0.000 1.176 169 A CA 2.338 54.485 52.037 0.184 0.000 0.631 169 A CB -1.076 18.059 19.000 0.225 0.000 0.814 169 A HN 0.850 nan 8.150 nan 0.000 0.446 170 A N -0.548 122.353 122.820 0.136 0.000 2.121 170 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 170 A C 1.487 179.118 177.584 0.077 0.000 1.154 170 A CA 1.504 53.601 52.037 0.100 0.000 0.679 170 A CB -0.334 18.737 19.000 0.119 0.000 0.795 170 A HN 0.496 nan 8.150 nan 0.000 0.458 171 N N -1.002 117.746 118.700 0.079 0.000 2.214 171 N HA 0.257 4.996 4.740 -0.001 0.000 0.214 171 N C -1.005 174.520 175.510 0.024 0.000 1.132 171 N CA 0.108 53.193 53.050 0.057 0.000 0.856 171 N CB 0.466 38.998 38.487 0.074 0.000 1.020 171 N HN 0.240 nan 8.380 nan 0.000 0.509 172 L N 1.007 122.242 121.223 0.021 0.000 2.296 172 L HA 0.469 4.809 4.340 -0.001 0.000 0.286 172 L C -0.797 176.075 176.870 0.004 0.000 1.023 172 L CA -0.448 54.395 54.840 0.004 0.000 0.812 172 L CB 1.487 43.511 42.059 -0.058 0.000 1.223 172 L HN -0.168 nan 8.230 nan 0.000 0.421 173 L N 3.951 125.212 121.223 0.064 0.000 2.386 173 L HA 0.535 4.874 4.340 -0.001 0.000 0.271 173 L C -0.312 176.624 176.870 0.110 0.000 0.993 173 L CA -0.287 54.585 54.840 0.054 0.000 0.819 173 L CB 1.878 43.974 42.059 0.061 0.000 1.294 173 L HN 0.355 nan 8.230 nan 0.000 0.414 174 L N 1.661 122.897 121.223 0.023 0.000 2.452 174 L HA 0.421 4.760 4.340 -0.001 0.000 0.267 174 L C 1.166 178.098 176.870 0.103 0.000 1.188 174 L CA -0.219 54.655 54.840 0.057 0.000 0.821 174 L CB 0.497 42.525 42.059 -0.052 0.000 1.102 174 L HN 0.781 nan 8.230 nan 0.000 0.470 175 G N -0.115 108.784 108.800 0.165 0.000 2.667 175 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.250 175 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.250 175 G C -0.151 174.775 174.900 0.043 0.000 1.212 175 G CA 0.006 45.153 45.100 0.079 0.000 0.874 175 G HN 0.697 nan 8.290 nan 0.000 0.561 176 Y N -0.148 120.082 120.300 -0.116 0.000 2.333 176 Y HA 0.085 4.636 4.550 0.002 0.000 0.287 176 Y C 2.967 178.829 175.900 -0.063 0.000 1.149 176 Y CA 1.720 59.766 58.100 -0.090 0.000 1.193 176 Y CB -0.266 38.126 38.460 -0.114 0.000 1.175 176 Y HN 0.428 nan 8.280 nan 0.000 0.518 177 K N 0.863 121.242 120.400 -0.035 0.000 2.057 177 K HA -0.088 4.232 4.320 -0.001 0.000 0.207 177 K C 0.445 176.989 176.600 -0.094 0.000 1.049 177 K CA 1.427 57.655 56.287 -0.098 0.000 0.931 177 K CB -1.026 31.485 32.500 0.018 0.000 0.714 177 K HN 0.438 nan 8.250 nan 0.000 0.440 178 N N -0.189 118.485 118.700 -0.044 0.000 2.564 178 N HA 0.316 5.056 4.740 -0.001 0.000 0.248 178 N C -2.579 172.906 175.510 -0.040 0.000 0.986 178 N CA -2.321 50.696 53.050 -0.055 0.000 0.921 178 N CB 1.781 40.229 38.487 -0.065 0.000 1.136 178 N HN -0.004 nan 8.380 nan 0.000 0.509 179 P HA 0.027 nan 4.420 nan 0.000 0.231 179 P C 0.490 177.786 177.300 -0.007 0.000 1.158 179 P CA 1.178 64.256 63.100 -0.036 0.000 0.763 179 P CB 0.081 31.744 31.700 -0.061 0.000 0.805 180 D N -1.532 118.853 120.400 -0.025 0.000 2.339 180 D HA 0.022 4.662 4.640 -0.001 0.000 0.217 180 D C 0.747 177.010 176.300 -0.062 0.000 1.050 180 D CA 0.110 54.105 54.000 -0.008 0.000 0.856 180 D CB -0.320 40.470 40.800 -0.017 0.000 0.922 180 D HN 0.285 nan 8.370 nan 0.000 0.518 181 Q N -0.371 119.330 119.800 -0.164 0.000 2.222 181 Q HA 0.569 4.908 4.340 -0.001 0.000 0.252 181 Q C -0.890 175.030 176.000 -0.133 0.000 0.926 181 Q CA -0.566 54.966 55.803 -0.452 0.000 0.899 181 Q CB 2.977 31.155 28.738 -0.932 0.000 1.250 181 Q HN 0.262 nan 8.270 nan 0.000 0.441 182 V N 2.909 122.761 119.914 -0.103 0.000 2.547 182 V HA 0.484 4.604 4.120 -0.001 0.000 0.299 182 V C -1.665 174.364 176.094 -0.109 0.000 1.040 182 V CA -0.398 61.922 62.300 0.033 0.000 0.913 182 V CB 0.876 32.734 31.823 0.058 0.000 0.992 182 V HN 0.658 nan 8.190 nan 0.000 0.449 183 Y N 4.978 125.327 120.300 0.080 0.000 2.446 183 Y HA 0.585 5.134 4.550 -0.001 0.000 0.345 183 Y C -0.237 175.703 175.900 0.066 0.000 0.984 183 Y CA -0.880 57.285 58.100 0.109 0.000 1.058 183 Y CB 2.042 40.570 38.460 0.114 0.000 1.220 183 Y HN 0.572 nan 8.280 nan 0.000 0.455 184 L N 3.198 124.536 121.223 0.193 0.000 2.281 184 L HA 0.775 5.114 4.340 -0.001 0.000 0.285 184 L C -0.329 176.621 176.870 0.134 0.000 1.074 184 L CA 0.076 54.941 54.840 0.040 0.000 0.817 184 L CB -0.206 41.786 42.059 -0.111 0.000 1.168 184 L HN 0.735 nan 8.230 nan 0.000 0.434 185 A N 3.470 126.318 122.820 0.046 0.000 2.437 185 A HA 0.667 4.987 4.320 -0.001 0.000 0.288 185 A C -0.488 177.085 177.584 -0.019 0.000 1.201 185 A CA -0.288 51.842 52.037 0.156 0.000 0.795 185 A CB 0.697 19.820 19.000 0.204 0.000 1.359 185 A HN 0.732 nan 8.150 nan 0.000 0.435 186 D N -1.596 118.869 120.400 0.108 0.000 3.729 186 D HA -0.164 4.476 4.640 -0.001 0.000 0.242 186 D C -0.974 175.185 176.300 -0.235 0.000 1.091 186 D CA 0.871 54.896 54.000 0.042 0.000 1.096 186 D CB -1.244 39.585 40.800 0.049 0.000 0.901 186 D HN 0.525 nan 8.370 nan 0.000 0.416 187 Y N 0.167 120.390 120.300 -0.128 0.000 2.645 187 Y HA 0.350 4.900 4.550 -0.001 0.000 0.307 187 Y C 2.214 177.983 175.900 -0.219 0.000 1.151 187 Y CA 0.157 58.022 58.100 -0.391 0.000 1.291 187 Y CB 0.696 38.726 38.460 -0.717 0.000 1.135 187 Y HN 0.399 nan 8.280 nan 0.000 0.523 188 G N -0.092 108.689 108.800 -0.032 0.000 2.448 188 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.219 188 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.219 188 G C 1.244 176.142 174.900 -0.003 0.000 1.127 188 G CA 0.693 45.805 45.100 0.019 0.000 0.766 188 G HN 0.457 nan 8.290 nan 0.000 0.552 189 L N 1.652 122.820 121.223 -0.093 0.000 2.769 189 L HA 0.196 4.535 4.340 -0.001 0.000 0.240 189 L C 1.271 178.127 176.870 -0.023 0.000 1.163 189 L CA -0.318 54.490 54.840 -0.053 0.000 0.962 189 L CB 0.173 42.185 42.059 -0.078 0.000 1.258 189 L HN 0.251 nan 8.230 nan 0.000 0.513 190 S N -0.528 115.160 115.700 -0.019 0.000 2.573 190 S HA 0.122 4.592 4.470 -0.001 0.000 0.277 190 S C -0.773 174.029 174.600 0.338 0.000 1.346 190 S CA -0.137 58.152 58.200 0.148 0.000 1.034 190 S CB 0.937 64.240 63.200 0.171 0.000 0.879 190 S HN 0.199 nan 8.310 nan 0.000 0.528 191 Y N 0.985 121.409 120.300 0.207 0.000 2.433 191 Y HA 0.431 4.980 4.550 -0.001 0.000 0.337 191 Y C -0.250 175.529 175.900 -0.203 0.000 1.026 191 Y CA -1.051 57.074 58.100 0.042 0.000 1.037 191 Y CB 1.616 40.094 38.460 0.030 0.000 1.245 191 Y HN 0.889 nan 8.280 nan 0.000 0.443 192 R N 5.656 125.498 120.500 -1.097 0.000 2.272 192 R HA 0.112 4.452 4.340 -0.001 0.000 0.334 192 R C -0.195 175.433 176.300 -1.120 0.000 1.117 192 R CA -0.004 55.336 56.100 -1.268 0.000 0.966 192 R CB -0.035 29.576 30.300 -1.148 0.000 1.049 192 R HN 0.902 nan 8.270 nan 0.000 0.477 193 Y N 2.081 121.941 120.300 -0.733 0.000 2.490 193 Y HA 0.126 4.676 4.550 -0.001 0.000 0.285 193 Y C 0.714 176.308 175.900 -0.509 0.000 1.117 193 Y CA -0.452 57.355 58.100 -0.488 0.000 1.262 193 Y CB 0.196 38.472 38.460 -0.305 0.000 1.043 193 Y HN 0.390 nan 8.280 nan 0.000 0.553 194 C N 0.860 119.389 119.300 -1.286 0.000 3.465 194 C HA 0.536 4.996 4.460 -0.001 0.000 0.193 194 C C -2.831 171.821 174.990 -0.562 0.000 1.515 194 C CA -2.714 55.768 59.018 -0.893 0.000 1.340 194 C CB -0.452 26.702 27.740 -0.977 0.000 1.928 194 C HN 0.157 nan 8.230 nan 0.000 0.510 195 P HA 0.086 nan 4.420 nan 0.000 0.262 195 P C 0.159 177.332 177.300 -0.212 0.000 1.199 195 P CA 1.222 64.134 63.100 -0.313 0.000 0.763 195 P CB 0.318 31.861 31.700 -0.263 0.000 0.790 196 N N 2.933 121.525 118.700 -0.180 0.000 2.716 196 N HA -0.238 4.502 4.740 -0.001 0.000 0.250 196 N C 1.089 176.535 175.510 -0.108 0.000 1.033 196 N CA 1.702 54.679 53.050 -0.123 0.000 0.727 196 N CB -1.725 36.707 38.487 -0.091 0.000 0.950 196 N HN 0.891 nan 8.380 nan 0.000 0.541 197 G N -0.975 107.743 108.800 -0.137 0.000 2.179 197 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.260 197 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.260 197 G C -0.103 174.755 174.900 -0.071 0.000 0.977 197 G CA 0.350 45.392 45.100 -0.096 0.000 0.641 197 G HN 0.601 nan 8.290 nan 0.000 0.533 198 N N 1.126 119.768 118.700 -0.096 0.000 2.589 198 N HA 0.351 5.091 4.740 -0.001 0.000 0.232 198 N C -0.138 175.345 175.510 -0.045 0.000 1.015 198 N CA -0.674 52.350 53.050 -0.042 0.000 0.931 198 N CB 0.543 39.004 38.487 -0.043 0.000 1.150 198 N HN 0.312 nan 8.380 nan 0.000 0.512 199 H N 2.819 121.858 119.070 -0.053 0.000 2.848 199 H HA 0.081 4.637 4.556 -0.001 0.000 0.341 199 H C 0.050 175.413 175.328 0.058 0.000 1.060 199 H CA 0.243 56.283 56.048 -0.012 0.000 1.444 199 H CB 0.719 30.504 29.762 0.039 0.000 1.446 199 H HN 0.283 nan 8.280 nan 0.000 0.583 200 K N 3.959 124.433 120.400 0.124 0.000 2.414 200 K HA -0.002 4.318 4.320 -0.001 0.000 0.272 200 K C 0.564 177.463 176.600 0.497 0.000 0.993 200 K CA 0.020 56.471 56.287 0.272 0.000 0.964 200 K CB 0.566 33.231 32.500 0.275 0.000 0.925 200 K HN 0.668 nan 8.250 nan 0.000 0.487 201 Q N 0.754 120.744 119.800 0.317 0.000 2.382 201 Q HA 0.083 4.422 4.340 -0.001 0.000 0.229 201 Q C -0.583 175.548 176.000 0.219 0.000 1.006 201 Q CA -0.332 55.636 55.803 0.274 0.000 0.916 201 Q CB 0.478 29.302 28.738 0.145 0.000 1.235 201 Q HN 0.435 nan 8.270 nan 0.000 0.512 202 Y N 0.788 121.047 120.300 -0.069 0.000 2.404 202 Y HA 0.123 4.673 4.550 -0.001 0.000 0.344 202 Y C -0.979 174.799 175.900 -0.203 0.000 0.995 202 Y CA 0.130 57.988 58.100 -0.402 0.000 1.201 202 Y CB 0.749 38.865 38.460 -0.572 0.000 1.151 202 Y HN 0.280 nan 8.280 nan 0.000 0.517 203 Q N 4.907 124.417 119.800 -0.484 0.000 2.269 203 Q HA 0.216 4.556 4.340 -0.001 0.000 0.263 203 Q C -1.111 174.632 176.000 -0.430 0.000 0.983 203 Q CA -0.952 54.669 55.803 -0.304 0.000 0.777 203 Q CB 1.882 30.541 28.738 -0.131 0.000 1.273 203 Q HN 0.857 nan 8.270 nan 0.000 0.440 204 E N 1.839 121.824 120.200 -0.358 0.000 2.384 204 E HA 0.219 4.568 4.350 -0.001 0.000 0.266 204 E C -0.116 176.385 176.600 -0.164 0.000 1.012 204 E CA -0.151 56.091 56.400 -0.263 0.000 0.901 204 E CB 0.516 30.134 29.700 -0.136 0.000 0.967 204 E HN 0.314 nan 8.360 nan 0.000 0.435 205 N N 3.691 122.298 118.700 -0.155 0.000 2.577 205 N HA 0.151 4.890 4.740 -0.001 0.000 0.275 205 N C -2.293 173.161 175.510 -0.094 0.000 1.091 205 N CA -2.125 50.861 53.050 -0.107 0.000 0.843 205 N CB 1.279 39.705 38.487 -0.103 0.000 1.295 205 N HN 0.154 nan 8.380 nan 0.000 0.530 206 P HA 0.018 nan 4.420 nan 0.000 0.237 206 P C 0.638 177.925 177.300 -0.022 0.000 1.178 206 P CA 0.444 63.516 63.100 -0.046 0.000 0.766 206 P CB 0.616 32.305 31.700 -0.018 0.000 0.876 207 R N 0.391 120.874 120.500 -0.027 0.000 2.276 207 R HA 0.058 4.398 4.340 -0.001 0.000 0.203 207 R C 1.447 177.734 176.300 -0.022 0.000 1.017 207 R CA 0.898 56.989 56.100 -0.015 0.000 1.010 207 R CB -0.219 30.072 30.300 -0.015 0.000 0.900 207 R HN 0.194 nan 8.270 nan 0.000 0.469 208 K N -0.294 120.077 120.400 -0.048 0.000 2.646 208 K HA 0.234 4.554 4.320 -0.001 0.000 0.206 208 K C 0.010 176.554 176.600 -0.093 0.000 1.069 208 K CA -0.240 56.010 56.287 -0.062 0.000 1.067 208 K CB 1.652 34.103 32.500 -0.082 0.000 0.807 208 K HN 0.070 nan 8.250 nan 0.000 0.482 209 G N 0.140 108.886 108.800 -0.090 0.000 2.444 209 G HA2 0.112 4.072 3.960 -0.001 0.000 0.268 209 G HA3 0.112 4.072 3.960 -0.001 0.000 0.268 209 G C -0.014 174.806 174.900 -0.133 0.000 1.203 209 G CA -0.051 44.915 45.100 -0.224 0.000 0.835 209 G HN 0.548 nan 8.290 nan 0.000 0.543 210 H N -0.315 118.729 119.070 -0.043 0.000 2.941 210 H HA -0.132 4.424 4.556 -0.001 0.000 0.279 210 H C 0.322 175.587 175.328 -0.105 0.000 1.247 210 H CA 0.764 56.765 56.048 -0.079 0.000 1.129 210 H CB -1.804 27.970 29.762 0.019 0.000 1.313 210 H HN 0.532 nan 8.280 nan 0.000 0.384 211 N N 1.016 119.684 118.700 -0.053 0.000 2.424 211 N HA 0.445 5.185 4.740 -0.001 0.000 0.257 211 N C 1.371 176.842 175.510 -0.065 0.000 1.250 211 N CA 1.183 54.207 53.050 -0.043 0.000 0.946 211 N CB 1.359 39.816 38.487 -0.051 0.000 1.175 211 N HN 0.654 nan 8.380 nan 0.000 0.477 212 G N -0.763 108.023 108.800 -0.024 0.000 2.566 212 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.599 212 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.599 212 G C -0.989 173.930 174.900 0.032 0.000 1.292 212 G CA -0.796 44.307 45.100 0.005 0.000 0.922 212 G HN 0.503 nan 8.290 nan 0.000 0.514 213 T N 1.870 116.479 114.554 0.093 0.000 2.737 213 T HA 0.350 4.700 4.350 -0.001 0.000 0.296 213 T C 2.057 176.790 174.700 0.055 0.000 0.922 213 T CA -0.299 61.872 62.100 0.119 0.000 1.079 213 T CB 0.766 69.789 68.868 0.259 0.000 0.892 213 T HN 0.478 nan 8.240 nan 0.000 0.514 214 I N 2.695 123.266 120.570 0.000 0.000 2.264 214 I HA -0.155 4.014 4.170 -0.001 0.000 0.248 214 I C 2.411 178.498 176.117 -0.051 0.000 1.111 214 I CA 1.529 62.813 61.300 -0.027 0.000 1.382 214 I CB -0.733 37.271 38.000 0.006 0.000 1.060 214 I HN 0.767 nan 8.210 nan 0.000 0.418 215 E N 0.425 120.533 120.200 -0.153 0.000 2.118 215 E HA -0.226 4.124 4.350 -0.001 0.000 0.195 215 E C 1.616 178.042 176.600 -0.291 0.000 0.992 215 E CA 1.560 57.779 56.400 -0.303 0.000 0.804 215 E CB 0.039 29.246 29.700 -0.821 0.000 0.741 215 E HN 0.450 nan 8.360 nan 0.000 0.458 216 F N -0.562 119.512 119.950 0.206 0.000 2.706 216 F HA 0.224 4.751 4.527 -0.000 0.000 0.308 216 F C 0.965 176.911 175.800 0.243 0.000 1.095 216 F CA -0.180 57.972 58.000 0.253 0.000 1.244 216 F CB 0.081 39.209 39.000 0.213 0.000 1.063 216 F HN -0.211 nan 8.300 nan 0.000 0.582 217 T N 1.211 115.884 114.554 0.198 0.000 2.900 217 T HA 0.252 4.602 4.350 -0.001 0.000 0.307 217 T C 0.697 175.474 174.700 0.129 0.000 1.065 217 T CA -0.179 61.969 62.100 0.081 0.000 1.105 217 T CB 0.432 69.216 68.868 -0.141 0.000 0.979 217 T HN 0.307 nan 8.240 nan 0.000 0.544 218 S N 3.880 119.655 115.700 0.124 0.000 2.614 218 S HA 0.245 4.715 4.470 -0.001 0.000 0.265 218 S C 1.731 176.442 174.600 0.185 0.000 1.303 218 S CA -0.849 57.469 58.200 0.198 0.000 1.000 218 S CB 0.398 63.674 63.200 0.127 0.000 0.935 218 S HN 0.665 nan 8.310 nan 0.000 0.551 219 L N 0.393 121.759 121.223 0.239 0.000 2.079 219 L HA -0.137 4.203 4.340 -0.001 0.000 0.210 219 L C 2.131 179.075 176.870 0.122 0.000 1.081 219 L CA 1.439 56.399 54.840 0.200 0.000 0.752 219 L CB -0.689 41.458 42.059 0.147 0.000 0.896 219 L HN 0.676 nan 8.230 nan 0.000 0.433 220 D N 0.219 120.679 120.400 0.100 0.000 2.117 220 D HA -0.158 4.481 4.640 -0.001 0.000 0.197 220 D C 2.243 178.520 176.300 -0.038 0.000 0.987 220 D CA 1.530 55.557 54.000 0.045 0.000 0.829 220 D CB 0.019 40.888 40.800 0.115 0.000 0.961 220 D HN 0.338 nan 8.370 nan 0.000 0.460 221 A N 0.901 123.695 122.820 -0.043 0.000 1.902 221 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 221 A C 1.962 179.425 177.584 -0.201 0.000 1.181 221 A CA 1.247 53.206 52.037 -0.129 0.000 0.623 221 A CB -0.756 18.164 19.000 -0.134 0.000 0.818 221 A HN 0.283 nan 8.150 nan 0.000 0.443 222 H N -0.011 118.959 119.070 -0.166 0.000 2.387 222 H HA -0.045 4.511 4.556 -0.001 0.000 0.299 222 H C 1.475 176.499 175.328 -0.506 0.000 1.090 222 H CA 1.723 57.571 56.048 -0.333 0.000 1.332 222 H CB -0.021 29.665 29.762 -0.126 0.000 1.386 222 H HN 0.521 nan 8.280 nan 0.000 0.516 223 K N -0.436 119.876 120.400 -0.146 0.000 2.487 223 K HA 0.079 4.398 4.320 -0.001 0.000 0.192 223 K C 1.032 177.509 176.600 -0.206 0.000 1.027 223 K CA 0.452 56.640 56.287 -0.165 0.000 1.054 223 K CB 0.667 33.112 32.500 -0.092 0.000 0.824 223 K HN 0.371 nan 8.250 nan 0.000 0.510 224 G N 1.205 109.871 108.800 -0.223 0.000 2.136 224 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.242 224 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.242 224 G C 0.091 174.855 174.900 -0.226 0.000 0.989 224 G CA -0.056 44.922 45.100 -0.204 0.000 0.682 224 G HN 0.120 nan 8.290 nan 0.000 0.522 225 V N 1.018 120.777 119.914 -0.259 0.000 2.607 225 V HA 0.665 4.784 4.120 -0.001 0.000 0.289 225 V C 1.230 177.203 176.094 -0.202 0.000 1.053 225 V CA -0.211 61.884 62.300 -0.340 0.000 0.996 225 V CB 1.431 32.962 31.823 -0.487 0.000 0.995 225 V HN 1.192 nan 8.190 nan 0.000 0.476 226 A N 5.745 128.471 122.820 -0.156 0.000 2.546 226 A HA 0.333 4.653 4.320 -0.001 0.000 0.243 226 A C 0.071 177.669 177.584 0.022 0.000 1.063 226 A CA -0.167 51.778 52.037 -0.154 0.000 0.757 226 A CB -0.261 18.747 19.000 0.015 0.000 0.991 226 A HN 0.798 nan 8.150 nan 0.000 0.503 227 L N 2.857 123.994 121.223 -0.143 0.000 2.490 227 L HA 0.261 4.600 4.340 -0.001 0.000 0.274 227 L C 1.078 178.007 176.870 0.098 0.000 1.201 227 L CA 0.152 55.003 54.840 0.017 0.000 0.869 227 L CB 0.338 42.394 42.059 -0.006 0.000 1.123 227 L HN 0.967 nan 8.230 nan 0.000 0.484 228 S N 2.554 118.223 115.700 -0.052 0.000 2.810 228 S HA 0.477 4.947 4.470 -0.001 0.000 0.315 228 S C 0.786 175.096 174.600 -0.484 0.000 1.138 228 S CA -1.006 56.977 58.200 -0.361 0.000 0.889 228 S CB 1.660 64.531 63.200 -0.547 0.000 1.236 228 S HN 0.580 nan 8.310 nan 0.000 0.548 229 R N 0.806 120.853 120.500 -0.755 0.000 2.096 229 R HA -0.078 4.261 4.340 -0.001 0.000 0.235 229 R C 2.568 178.668 176.300 -0.334 0.000 1.127 229 R CA 1.825 57.446 56.100 -0.799 0.000 0.968 229 R CB -0.531 29.279 30.300 -0.817 0.000 0.861 229 R HN 0.787 nan 8.270 nan 0.000 0.440 230 R N 0.961 121.324 120.500 -0.228 0.000 2.127 230 R HA -0.099 4.240 4.340 -0.001 0.000 0.238 230 R C 2.126 178.399 176.300 -0.046 0.000 1.134 230 R CA 1.862 57.893 56.100 -0.116 0.000 0.975 230 R CB -0.631 29.622 30.300 -0.079 0.000 0.865 230 R HN 0.199 nan 8.270 nan 0.000 0.447 231 S N 0.853 116.537 115.700 -0.026 0.000 2.382 231 S HA -0.164 4.305 4.470 -0.001 0.000 0.228 231 S C 1.432 176.067 174.600 0.058 0.000 1.027 231 S CA 1.355 59.574 58.200 0.032 0.000 0.991 231 S CB -0.194 63.034 63.200 0.047 0.000 0.823 231 S HN 0.282 nan 8.310 nan 0.000 0.469 232 D N 1.303 121.753 120.400 0.083 0.000 2.144 232 D HA 0.016 4.656 4.640 -0.001 0.000 0.200 232 D C 2.117 178.509 176.300 0.154 0.000 0.978 232 D CA 0.926 55.025 54.000 0.165 0.000 0.833 232 D CB -0.392 40.601 40.800 0.322 0.000 0.961 232 D HN 0.351 nan 8.370 nan 0.000 0.470 233 V N 0.924 120.918 119.914 0.133 0.000 2.358 233 V HA -0.194 3.926 4.120 -0.001 0.000 0.246 233 V C 2.429 178.589 176.094 0.110 0.000 1.047 233 V CA 1.588 63.969 62.300 0.134 0.000 1.035 233 V CB -0.430 31.364 31.823 -0.048 0.000 0.658 233 V HN 0.215 nan 8.190 nan 0.000 0.452 234 E N 0.229 120.415 120.200 -0.024 0.000 2.058 234 E HA -0.238 4.112 4.350 -0.001 0.000 0.194 234 E C 2.223 178.625 176.600 -0.330 0.000 0.997 234 E CA 1.865 58.151 56.400 -0.189 0.000 0.801 234 E CB -0.168 29.440 29.700 -0.152 0.000 0.746 234 E HN 0.598 nan 8.360 nan 0.000 0.450 235 I N 0.704 121.232 120.570 -0.069 0.000 2.226 235 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 235 I C 2.572 178.689 176.117 0.001 0.000 1.100 235 I CA 0.505 61.852 61.300 0.078 0.000 1.374 235 I CB -0.247 37.842 38.000 0.149 0.000 1.057 235 I HN 0.260 nan 8.210 nan 0.000 0.413 236 L N 1.285 122.506 121.223 -0.004 0.000 2.083 236 L HA -0.089 4.250 4.340 -0.001 0.000 0.209 236 L C 2.309 179.056 176.870 -0.206 0.000 1.083 236 L CA 2.143 56.930 54.840 -0.089 0.000 0.752 236 L CB -1.215 40.872 42.059 0.047 0.000 0.899 236 L HN 0.179 nan 8.230 nan 0.000 0.433 237 G N -1.558 107.223 108.800 -0.033 0.000 2.418 237 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.217 237 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.217 237 G C 1.320 176.195 174.900 -0.041 0.000 1.158 237 G CA 1.008 46.076 45.100 -0.054 0.000 0.771 237 G HN 0.452 nan 8.290 nan 0.000 0.545 238 Y N 0.457 120.802 120.300 0.076 0.000 2.224 238 Y HA -0.062 4.487 4.550 -0.001 0.000 0.289 238 Y C 3.132 179.011 175.900 -0.035 0.000 1.146 238 Y CA -0.082 58.116 58.100 0.163 0.000 1.182 238 Y CB -1.219 37.491 38.460 0.416 0.000 0.983 238 Y HN 0.206 nan 8.280 nan 0.000 0.524 239 C N -0.083 119.079 119.300 -0.231 0.000 2.413 239 C HA -0.254 4.206 4.460 -0.001 0.000 0.277 239 C C 2.892 177.056 174.990 -1.377 0.000 1.228 239 C CA 1.241 59.631 59.018 -1.046 0.000 1.731 239 C CB -1.257 25.647 27.740 -1.394 0.000 2.042 239 C HN 0.550 nan 8.230 nan 0.000 0.468 240 M N -0.239 118.827 119.600 -0.891 0.000 2.108 240 M HA -0.185 4.294 4.480 -0.001 0.000 0.261 240 M C 2.157 178.383 176.300 -0.124 0.000 1.066 240 M CA 1.554 56.616 55.300 -0.397 0.000 1.107 240 M CB -0.582 31.861 32.600 -0.261 0.000 1.356 240 M HN 0.344 nan 8.290 nan 0.000 0.406 241 L N 0.490 121.666 121.223 -0.078 0.000 2.012 241 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 241 L C 2.528 179.459 176.870 0.101 0.000 1.073 241 L CA 1.960 56.839 54.840 0.066 0.000 0.748 241 L CB -0.647 41.480 42.059 0.112 0.000 0.891 241 L HN 0.149 nan 8.230 nan 0.000 0.431 242 R N -0.986 119.535 120.500 0.035 0.000 2.081 242 R HA -0.210 4.130 4.340 -0.001 0.000 0.235 242 R C 2.013 178.440 176.300 0.211 0.000 1.131 242 R CA 1.920 58.091 56.100 0.118 0.000 0.960 242 R CB -0.933 29.492 30.300 0.207 0.000 0.856 242 R HN 0.508 nan 8.270 nan 0.000 0.436 243 W N -0.146 121.246 121.300 0.154 0.000 2.402 243 W HA -0.025 4.636 4.660 0.001 0.000 0.286 243 W C 1.838 178.416 176.519 0.098 0.000 1.221 243 W CA 0.297 57.730 57.345 0.146 0.000 1.257 243 W CB -1.005 28.641 29.460 0.310 0.000 1.120 243 W HN 0.198 nan 8.180 nan 0.000 0.551 244 L N -0.390 121.012 121.223 0.298 0.000 2.127 244 L HA -0.026 4.314 4.340 -0.001 0.000 0.203 244 L C 2.014 178.950 176.870 0.109 0.000 1.080 244 L CA 1.885 56.838 54.840 0.189 0.000 0.768 244 L CB -0.832 41.319 42.059 0.153 0.000 0.924 244 L HN -0.147 nan 8.230 nan 0.000 0.444 245 C N -0.514 118.850 119.300 0.107 0.000 2.735 245 C HA 0.540 4.999 4.460 -0.001 0.000 0.271 245 C C 1.807 176.786 174.990 -0.019 0.000 1.281 245 C CA 0.120 59.145 59.018 0.012 0.000 1.719 245 C CB -0.744 27.011 27.740 0.025 0.000 2.024 245 C HN 0.799 nan 8.230 nan 0.000 0.566 246 G N 1.494 110.326 108.800 0.055 0.000 2.175 246 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.244 246 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.244 246 G C -0.045 174.885 174.900 0.051 0.000 0.982 246 G CA 0.621 45.741 45.100 0.033 0.000 0.641 246 G HN 0.729 nan 8.290 nan 0.000 0.527 247 K N -1.494 118.970 120.400 0.105 0.000 2.736 247 K HA 0.686 5.006 4.320 -0.001 0.000 0.290 247 K C -1.506 175.222 176.600 0.213 0.000 1.033 247 K CA -1.223 55.134 56.287 0.118 0.000 0.852 247 K CB 0.732 33.294 32.500 0.104 0.000 1.494 247 K HN 0.293 nan 8.250 nan 0.000 0.378 248 L N 0.564 121.728 121.223 -0.098 0.000 2.323 248 L HA 0.432 4.772 4.340 -0.001 0.000 0.265 248 L C -1.892 174.523 176.870 -0.759 0.000 1.012 248 L CA -2.492 51.946 54.840 -0.670 0.000 0.820 248 L CB 2.342 43.582 42.059 -1.364 0.000 1.334 248 L HN 0.537 nan 8.230 nan 0.000 0.427 249 P HA -0.151 nan 4.420 nan 0.000 0.219 249 P C 0.388 177.507 177.300 -0.303 0.000 1.146 249 P CA 1.343 63.928 63.100 -0.859 0.000 0.808 249 P CB 0.001 31.180 31.700 -0.867 0.000 0.779 250 W N -2.212 118.958 121.300 -0.218 0.000 3.223 250 W HA 0.395 5.054 4.660 -0.001 0.000 0.389 250 W C 1.363 177.818 176.519 -0.107 0.000 1.118 250 W CA -0.133 57.116 57.345 -0.160 0.000 1.902 250 W CB -1.425 27.915 29.460 -0.201 0.000 1.094 250 W HN -0.254 nan 8.180 nan 0.000 0.666 251 E N 1.052 121.169 120.200 -0.137 0.000 2.130 251 E HA -0.252 4.098 4.350 -0.001 0.000 0.196 251 E C 1.898 178.498 176.600 -0.001 0.000 0.998 251 E CA 2.126 58.480 56.400 -0.077 0.000 0.806 251 E CB -0.249 29.417 29.700 -0.057 0.000 0.738 251 E HN 0.497 nan 8.360 nan 0.000 0.459 252 Q N -0.646 119.165 119.800 0.019 0.000 2.451 252 Q HA 0.129 4.469 4.340 -0.001 0.000 0.206 252 Q C 0.896 176.912 176.000 0.026 0.000 0.947 252 Q CA 0.796 56.612 55.803 0.023 0.000 0.937 252 Q CB -0.189 28.565 28.738 0.025 0.000 1.025 252 Q HN 0.625 nan 8.270 nan 0.000 0.511 253 N N -0.315 118.413 118.700 0.046 0.000 2.234 253 N HA 0.177 4.916 4.740 -0.001 0.000 0.227 253 N C 1.070 176.598 175.510 0.030 0.000 1.151 253 N CA -0.130 52.941 53.050 0.036 0.000 0.865 253 N CB 0.512 39.027 38.487 0.046 0.000 1.066 253 N HN 0.032 nan 8.380 nan 0.000 0.515 254 L N 0.198 121.444 121.223 0.037 0.000 2.275 254 L HA -0.107 4.232 4.340 -0.001 0.000 0.215 254 L C 1.780 178.651 176.870 0.003 0.000 1.119 254 L CA 0.881 55.739 54.840 0.030 0.000 0.790 254 L CB -0.165 41.908 42.059 0.023 0.000 0.919 254 L HN 0.076 nan 8.230 nan 0.000 0.443 255 K N -1.351 119.046 120.400 -0.006 0.000 2.487 255 K HA -0.001 4.319 4.320 -0.001 0.000 0.192 255 K C 0.112 176.689 176.600 -0.038 0.000 1.027 255 K CA 0.229 56.505 56.287 -0.018 0.000 1.054 255 K CB -0.424 32.069 32.500 -0.012 0.000 0.824 255 K HN 0.219 nan 8.250 nan 0.000 0.510 256 D N 0.011 120.383 120.400 -0.047 0.000 2.432 256 D HA 0.288 4.928 4.640 -0.001 0.000 0.265 256 D C -2.369 173.860 176.300 -0.118 0.000 1.160 256 D CA -2.539 51.413 54.000 -0.081 0.000 0.911 256 D CB 1.692 42.454 40.800 -0.064 0.000 1.052 256 D HN -0.073 nan 8.370 nan 0.000 0.508 257 P HA -0.111 nan 4.420 nan 0.000 0.220 257 P C 1.537 178.674 177.300 -0.270 0.000 1.148 257 P CA 0.452 63.435 63.100 -0.195 0.000 0.803 257 P CB 0.536 32.020 31.700 -0.360 0.000 0.782 258 V N 0.159 119.896 119.914 -0.296 0.000 2.358 258 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 258 V C 2.489 178.473 176.094 -0.183 0.000 1.047 258 V CA 2.058 64.250 62.300 -0.181 0.000 1.035 258 V CB -1.743 30.009 31.823 -0.118 0.000 0.658 258 V HN 0.102 nan 8.190 nan 0.000 0.452 259 A N 0.023 122.750 122.820 -0.155 0.000 1.933 259 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 259 A C 2.394 179.864 177.584 -0.190 0.000 1.175 259 A CA 2.074 54.033 52.037 -0.131 0.000 0.628 259 A CB -0.652 18.301 19.000 -0.078 0.000 0.814 259 A HN 0.343 nan 8.150 nan 0.000 0.444 260 V N -0.039 119.730 119.914 -0.241 0.000 2.295 260 V HA -0.317 3.802 4.120 -0.001 0.000 0.246 260 V C 2.709 178.393 176.094 -0.683 0.000 1.049 260 V CA 2.274 64.331 62.300 -0.405 0.000 1.024 260 V CB -0.858 30.799 31.823 -0.278 0.000 0.648 260 V HN 0.770 nan 8.190 nan 0.000 0.447 261 Q N 0.423 119.749 119.800 -0.790 0.000 2.030 261 Q HA -0.269 4.070 4.340 -0.001 0.000 0.204 261 Q C 2.371 178.103 176.000 -0.447 0.000 0.986 261 Q CA 2.851 58.147 55.803 -0.845 0.000 0.843 261 Q CB -0.284 28.054 28.738 -0.666 0.000 0.904 261 Q HN 0.827 nan 8.270 nan 0.000 0.420 262 T N -1.737 112.635 114.554 -0.304 0.000 2.821 262 T HA -0.017 4.333 4.350 -0.001 0.000 0.267 262 T C 1.889 176.469 174.700 -0.199 0.000 1.046 262 T CA 1.122 63.105 62.100 -0.195 0.000 1.139 262 T CB -0.488 68.304 68.868 -0.128 0.000 0.871 262 T HN 0.371 nan 8.240 nan 0.000 0.454 263 A N 2.271 124.945 122.820 -0.242 0.000 1.902 263 A HA -0.060 4.259 4.320 -0.001 0.000 0.217 263 A C 2.431 179.846 177.584 -0.282 0.000 1.181 263 A CA 1.672 53.602 52.037 -0.178 0.000 0.623 263 A CB -0.587 18.390 19.000 -0.039 0.000 0.818 263 A HN 0.589 nan 8.150 nan 0.000 0.443 264 K N -0.900 119.118 120.400 -0.637 0.000 2.097 264 K HA -0.064 4.255 4.320 -0.001 0.000 0.205 264 K C 2.073 178.535 176.600 -0.230 0.000 1.050 264 K CA 1.623 57.533 56.287 -0.629 0.000 0.938 264 K CB -0.344 31.661 32.500 -0.824 0.000 0.718 264 K HN 0.468 nan 8.250 nan 0.000 0.442 265 T N 1.523 115.957 114.554 -0.201 0.000 2.708 265 T HA -0.105 4.245 4.350 -0.001 0.000 0.266 265 T C 1.541 176.188 174.700 -0.088 0.000 1.037 265 T CA 1.358 63.395 62.100 -0.106 0.000 1.146 265 T CB -0.261 68.555 68.868 -0.086 0.000 0.865 265 T HN 0.191 nan 8.240 nan 0.000 0.435 266 N N 1.230 119.878 118.700 -0.086 0.000 2.120 266 N HA -0.026 4.714 4.740 -0.001 0.000 0.188 266 N C 1.798 177.283 175.510 -0.041 0.000 1.024 266 N CA 0.677 53.696 53.050 -0.052 0.000 0.852 266 N CB -0.663 37.800 38.487 -0.041 0.000 1.003 266 N HN 0.252 nan 8.380 nan 0.000 0.424 267 L N 1.024 122.231 121.223 -0.028 0.000 2.012 267 L HA -0.071 4.269 4.340 -0.001 0.000 0.210 267 L C 2.031 178.881 176.870 -0.032 0.000 1.073 267 L CA 1.304 56.152 54.840 0.014 0.000 0.748 267 L CB -0.318 41.821 42.059 0.134 0.000 0.891 267 L HN 0.107 nan 8.230 nan 0.000 0.431 268 L N -0.946 120.211 121.223 -0.110 0.000 2.109 268 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 268 L C 2.150 178.836 176.870 -0.306 0.000 1.086 268 L CA 1.369 56.016 54.840 -0.323 0.000 0.760 268 L CB -0.701 40.977 42.059 -0.636 0.000 0.910 268 L HN 0.327 nan 8.230 nan 0.000 0.437 269 D N 0.383 120.690 120.400 -0.156 0.000 2.219 269 D HA -0.177 4.462 4.640 -0.001 0.000 0.205 269 D C 1.474 177.762 176.300 -0.019 0.000 0.970 269 D CA 0.979 54.953 54.000 -0.043 0.000 0.851 269 D CB 0.225 41.020 40.800 -0.008 0.000 0.943 269 D HN 0.296 nan 8.370 nan 0.000 0.488 270 E N -0.529 119.657 120.200 -0.024 0.000 2.451 270 E HA 0.149 4.498 4.350 -0.001 0.000 0.194 270 E C -0.027 176.580 176.600 0.011 0.000 1.027 270 E CA -0.326 56.075 56.400 0.001 0.000 0.914 270 E CB 0.552 30.256 29.700 0.006 0.000 1.054 270 E HN 0.344 nan 8.360 nan 0.000 0.461 271 L N 2.318 123.542 121.223 0.002 0.000 2.461 271 L HA 0.072 4.412 4.340 -0.001 0.000 0.272 271 L C -0.823 176.067 176.870 0.033 0.000 1.197 271 L CA -0.960 53.892 54.840 0.020 0.000 0.836 271 L CB 0.307 42.373 42.059 0.011 0.000 1.105 271 L HN 0.043 nan 8.230 nan 0.000 0.477 272 P HA -0.060 nan 4.420 nan 0.000 0.240 272 P C 0.841 178.176 177.300 0.058 0.000 1.190 272 P CA 0.500 63.630 63.100 0.051 0.000 0.781 272 P CB 0.376 32.108 31.700 0.052 0.000 0.931 273 Q N 0.836 120.667 119.800 0.052 0.000 2.170 273 Q HA -0.091 4.249 4.340 -0.001 0.000 0.203 273 Q C 2.297 178.341 176.000 0.073 0.000 0.976 273 Q CA 1.848 57.687 55.803 0.060 0.000 0.858 273 Q CB -0.773 27.995 28.738 0.050 0.000 0.907 273 Q HN 0.456 nan 8.270 nan 0.000 0.433 274 S N -0.341 115.395 115.700 0.059 0.000 2.387 274 S HA -0.122 4.347 4.470 -0.001 0.000 0.230 274 S C 2.065 176.717 174.600 0.088 0.000 1.035 274 S CA 1.590 59.824 58.200 0.056 0.000 1.014 274 S CB -0.553 62.662 63.200 0.024 0.000 0.836 274 S HN 0.142 nan 8.310 nan 0.000 0.466 275 V N 1.500 121.472 119.914 0.098 0.000 2.575 275 V HA 0.141 4.260 4.120 -0.001 0.000 0.242 275 V C 2.430 178.627 176.094 0.170 0.000 1.045 275 V CA 0.897 63.278 62.300 0.136 0.000 1.065 275 V CB -0.650 31.244 31.823 0.118 0.000 0.717 275 V HN 0.407 nan 8.190 nan 0.000 0.467 276 L N -0.134 121.164 121.223 0.126 0.000 2.042 276 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 276 L C 2.482 179.424 176.870 0.120 0.000 1.076 276 L CA 1.834 56.739 54.840 0.109 0.000 0.749 276 L CB -0.572 41.535 42.059 0.081 0.000 0.893 276 L HN 0.286 nan 8.230 nan 0.000 0.432 277 K N -1.203 119.281 120.400 0.140 0.000 2.228 277 K HA -0.175 4.144 4.320 -0.001 0.000 0.202 277 K C 1.953 178.663 176.600 0.184 0.000 1.051 277 K CA 0.885 57.254 56.287 0.136 0.000 0.960 277 K CB -0.160 32.419 32.500 0.131 0.000 0.743 277 K HN 0.444 nan 8.250 nan 0.000 0.458 278 W N 2.227 123.530 121.300 0.006 0.000 2.425 278 W HA 0.017 4.677 4.660 -0.001 0.000 0.277 278 W C 0.343 176.857 176.519 -0.008 0.000 1.231 278 W CA 0.397 57.737 57.345 -0.009 0.000 1.248 278 W CB 0.165 29.613 29.460 -0.019 0.000 1.117 278 W HN -0.082 nan 8.180 nan 0.000 0.568 279 A N 2.545 125.398 122.820 0.056 0.000 2.483 279 A HA 0.168 4.488 4.320 -0.001 0.000 0.238 279 A C -1.976 175.551 177.584 -0.096 0.000 1.070 279 A CA -0.843 51.178 52.037 -0.026 0.000 0.770 279 A CB -0.508 18.518 19.000 0.043 0.000 1.008 279 A HN 0.050 nan 8.150 nan 0.000 0.497 280 P HA 0.131 nan 4.420 nan 0.000 0.274 280 P C 0.884 178.156 177.300 -0.046 0.000 1.237 280 P CA 0.156 63.197 63.100 -0.097 0.000 0.793 280 P CB 0.986 32.628 31.700 -0.097 0.000 0.977 281 S N 0.725 116.401 115.700 -0.040 0.000 2.400 281 S HA -0.098 4.372 4.470 -0.001 0.000 0.232 281 S C 1.877 176.472 174.600 -0.008 0.000 1.025 281 S CA 1.272 59.460 58.200 -0.019 0.000 0.993 281 S CB -1.549 61.639 63.200 -0.020 0.000 0.808 281 S HN 0.653 nan 8.310 nan 0.000 0.478 282 G N 0.672 109.465 108.800 -0.011 0.000 3.088 282 G HA2 0.368 4.328 3.960 -0.001 0.000 0.212 282 G HA3 0.368 4.328 3.960 -0.001 0.000 0.212 282 G C 0.114 175.019 174.900 0.008 0.000 1.173 282 G CA 0.155 45.254 45.100 -0.001 0.000 0.779 282 G HN 0.770 nan 8.290 nan 0.000 0.540 283 S N -0.236 115.470 115.700 0.010 0.000 2.385 283 S HA 0.433 4.902 4.470 -0.001 0.000 0.191 283 S C -0.262 174.357 174.600 0.032 0.000 1.196 283 S CA -0.527 57.688 58.200 0.025 0.000 1.178 283 S CB 0.639 63.857 63.200 0.030 0.000 1.258 283 S HN 0.292 nan 8.310 nan 0.000 0.430 284 S N 0.766 116.488 115.700 0.037 0.000 2.558 284 S HA 0.058 4.528 4.470 -0.001 0.000 0.291 284 S C 0.669 175.303 174.600 0.056 0.000 1.306 284 S CA -0.153 58.074 58.200 0.046 0.000 1.056 284 S CB 0.002 63.231 63.200 0.048 0.000 0.836 284 S HN 0.843 nan 8.310 nan 0.000 0.504 285 C N 4.653 123.993 119.300 0.067 0.000 2.760 285 C HA 0.289 4.749 4.460 -0.001 0.000 0.293 285 C C 2.179 177.214 174.990 0.076 0.000 1.383 285 C CA -0.864 58.203 59.018 0.081 0.000 1.771 285 C CB -2.180 25.627 27.740 0.111 0.000 2.353 285 C HN 1.018 nan 8.230 nan 0.000 0.578 286 C N 1.047 120.385 119.300 0.063 0.000 2.413 286 C HA -0.120 4.340 4.460 -0.001 0.000 0.276 286 C C 2.511 177.537 174.990 0.060 0.000 1.236 286 C CA 1.394 60.447 59.018 0.059 0.000 1.735 286 C CB -0.928 26.843 27.740 0.051 0.000 2.031 286 C HN 0.647 nan 8.230 nan 0.000 0.474 287 E N 1.096 121.326 120.200 0.049 0.000 2.051 287 E HA -0.129 4.221 4.350 -0.001 0.000 0.192 287 E C 1.840 178.498 176.600 0.096 0.000 0.991 287 E CA 1.181 57.613 56.400 0.054 0.000 0.799 287 E CB -0.309 29.403 29.700 0.020 0.000 0.748 287 E HN 0.607 nan 8.360 nan 0.000 0.449 288 I N 0.693 121.308 120.570 0.073 0.000 2.315 288 I HA -0.235 3.935 4.170 -0.001 0.000 0.248 288 I C 2.302 178.513 176.117 0.157 0.000 1.117 288 I CA 0.882 62.233 61.300 0.085 0.000 1.404 288 I CB -0.315 37.709 38.000 0.040 0.000 1.071 288 I HN 0.096 nan 8.210 nan 0.000 0.419 289 A N 0.353 123.247 122.820 0.122 0.000 1.865 289 A HA -0.310 4.009 4.320 -0.001 0.000 0.217 289 A C 2.276 179.927 177.584 0.112 0.000 1.191 289 A CA 2.099 54.204 52.037 0.112 0.000 0.623 289 A CB -0.702 18.352 19.000 0.090 0.000 0.826 289 A HN 0.384 nan 8.150 nan 0.000 0.444 290 Q N -1.127 118.737 119.800 0.107 0.000 2.124 290 Q HA -0.135 4.204 4.340 -0.001 0.000 0.202 290 Q C 1.685 177.748 176.000 0.105 0.000 0.977 290 Q CA 1.954 57.810 55.803 0.087 0.000 0.850 290 Q CB -0.639 28.140 28.738 0.069 0.000 0.901 290 Q HN 0.657 nan 8.270 nan 0.000 0.429 291 F N -0.318 119.635 119.950 0.005 0.000 2.102 291 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 291 F C 1.565 177.359 175.800 -0.009 0.000 1.105 291 F CA 1.384 59.381 58.000 -0.005 0.000 1.239 291 F CB -0.083 38.914 39.000 -0.004 0.000 0.991 291 F HN 0.110 nan 8.300 nan 0.000 0.474 292 L N -0.718 120.624 121.223 0.199 0.000 2.156 292 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 292 L C 2.300 179.183 176.870 0.021 0.000 1.095 292 L CA 0.437 55.327 54.840 0.084 0.000 0.770 292 L CB -0.498 41.641 42.059 0.133 0.000 0.914 292 L HN 0.035 nan 8.230 nan 0.000 0.439 293 V N -0.869 119.066 119.914 0.035 0.000 2.287 293 V HA -0.359 3.761 4.120 -0.001 0.000 0.248 293 V C 2.573 178.664 176.094 -0.006 0.000 1.053 293 V CA 1.953 64.275 62.300 0.037 0.000 1.027 293 V CB -0.510 31.335 31.823 0.035 0.000 0.646 293 V HN 0.558 nan 8.190 nan 0.000 0.447 294 C N 0.061 119.314 119.300 -0.078 0.000 2.432 294 C HA -0.104 4.356 4.460 -0.001 0.000 0.277 294 C C 3.099 177.976 174.990 -0.189 0.000 1.249 294 C CA 0.825 59.755 59.018 -0.147 0.000 1.725 294 C CB -1.358 26.253 27.740 -0.215 0.000 2.028 294 C HN 0.644 nan 8.230 nan 0.000 0.477 295 A N -0.364 122.300 122.820 -0.260 0.000 1.902 295 A HA -0.249 4.071 4.320 -0.001 0.000 0.217 295 A C 1.895 179.434 177.584 -0.075 0.000 1.181 295 A CA 2.201 54.095 52.037 -0.239 0.000 0.623 295 A CB -0.982 17.848 19.000 -0.283 0.000 0.818 295 A HN 0.739 nan 8.150 nan 0.000 0.443 296 H N 0.713 119.712 119.070 -0.117 0.000 2.491 296 H HA -0.039 4.517 4.556 -0.001 0.000 0.290 296 H C 2.223 177.514 175.328 -0.062 0.000 1.050 296 H CA 1.475 57.483 56.048 -0.065 0.000 1.309 296 H CB -0.078 29.664 29.762 -0.033 0.000 1.392 296 H HN 0.552 nan 8.280 nan 0.000 0.554 297 S N -0.476 115.163 115.700 -0.101 0.000 2.561 297 S HA 0.027 4.497 4.470 -0.001 0.000 0.225 297 S C 0.698 175.209 174.600 -0.148 0.000 0.977 297 S CA -0.209 57.907 58.200 -0.140 0.000 0.926 297 S CB -0.380 62.765 63.200 -0.091 0.000 0.769 297 S HN 0.229 nan 8.310 nan 0.000 0.533 298 L N 2.407 123.544 121.223 -0.144 0.000 2.367 298 L HA 0.508 4.848 4.340 -0.001 0.000 0.275 298 L C 0.871 177.677 176.870 -0.107 0.000 1.129 298 L CA -0.561 54.203 54.840 -0.127 0.000 0.839 298 L CB 0.530 42.508 42.059 -0.134 0.000 1.133 298 L HN 0.247 nan 8.230 nan 0.000 0.453 299 A N 2.757 125.521 122.820 -0.093 0.000 2.386 299 A HA -0.021 4.299 4.320 -0.001 0.000 0.246 299 A C 0.682 178.255 177.584 -0.018 0.000 1.089 299 A CA -0.006 51.995 52.037 -0.060 0.000 0.790 299 A CB -0.018 18.940 19.000 -0.070 0.000 1.042 299 A HN 0.771 nan 8.150 nan 0.000 0.497 300 Y N 0.669 120.917 120.300 -0.088 0.000 2.207 300 Y HA -0.217 4.333 4.550 -0.000 0.000 0.287 300 Y C 1.583 177.449 175.900 -0.057 0.000 1.156 300 Y CA 2.685 60.777 58.100 -0.014 0.000 1.182 300 Y CB 0.100 38.603 38.460 0.071 0.000 0.979 300 Y HN 0.728 nan 8.280 nan 0.000 0.521 301 D N -0.604 119.600 120.400 -0.327 0.000 2.363 301 D HA 0.028 4.668 4.640 -0.001 0.000 0.214 301 D C 0.044 176.183 176.300 -0.268 0.000 1.093 301 D CA -0.160 53.461 54.000 -0.633 0.000 0.837 301 D CB -0.712 39.594 40.800 -0.823 0.000 0.948 301 D HN 0.491 nan 8.370 nan 0.000 0.507 302 E N 1.348 121.446 120.200 -0.170 0.000 2.338 302 E HA 0.059 4.409 4.350 -0.001 0.000 0.272 302 E C -0.212 176.326 176.600 -0.103 0.000 1.029 302 E CA -0.627 55.705 56.400 -0.114 0.000 0.872 302 E CB 0.895 30.530 29.700 -0.108 0.000 1.015 302 E HN -0.048 nan 8.360 nan 0.000 0.417 303 K N 5.502 125.868 120.400 -0.056 0.000 2.379 303 K HA 0.181 4.500 4.320 -0.001 0.000 0.284 303 K C -2.299 174.206 176.600 -0.159 0.000 1.044 303 K CA -1.622 54.642 56.287 -0.037 0.000 0.974 303 K CB 0.539 33.076 32.500 0.061 0.000 0.962 303 K HN 0.283 nan 8.250 nan 0.000 0.474 304 P HA -0.030 nan 4.420 nan 0.000 0.269 304 P C -0.962 175.976 177.300 -0.602 0.000 1.209 304 P CA -0.208 62.564 63.100 -0.547 0.000 0.776 304 P CB 0.430 31.645 31.700 -0.808 0.000 0.876 305 N N 2.025 120.504 118.700 -0.368 0.000 2.663 305 N HA 0.040 4.780 4.740 -0.001 0.000 0.250 305 N C 0.418 175.831 175.510 -0.163 0.000 1.129 305 N CA 0.039 52.977 53.050 -0.188 0.000 0.995 305 N CB -0.470 37.955 38.487 -0.104 0.000 1.324 305 N HN 0.277 nan 8.380 nan 0.000 0.512 306 Y N 0.651 120.979 120.300 0.046 0.000 2.165 306 Y HA -0.304 4.246 4.550 -0.000 0.000 0.286 306 Y C 2.657 178.592 175.900 0.058 0.000 1.155 306 Y CA 1.863 60.004 58.100 0.068 0.000 1.164 306 Y CB -0.627 37.896 38.460 0.104 0.000 0.978 306 Y HN 0.571 nan 8.280 nan 0.000 0.513 307 Q N -0.254 119.660 119.800 0.190 0.000 2.084 307 Q HA -0.137 4.203 4.340 -0.001 0.000 0.202 307 Q C 2.380 178.423 176.000 0.071 0.000 0.978 307 Q CA 1.012 56.882 55.803 0.111 0.000 0.844 307 Q CB -1.537 27.248 28.738 0.080 0.000 0.898 307 Q HN 0.530 nan 8.270 nan 0.000 0.426 308 A N 1.178 124.023 122.820 0.041 0.000 1.902 308 A HA 0.053 4.373 4.320 -0.001 0.000 0.217 308 A C 2.433 180.035 177.584 0.030 0.000 1.181 308 A CA 1.566 53.614 52.037 0.017 0.000 0.623 308 A CB -0.690 18.300 19.000 -0.016 0.000 0.818 308 A HN 0.528 nan 8.150 nan 0.000 0.443 309 L N -0.959 120.283 121.223 0.032 0.000 2.083 309 L HA -0.191 4.149 4.340 -0.001 0.000 0.209 309 L C 2.545 179.532 176.870 0.194 0.000 1.083 309 L CA 1.640 56.536 54.840 0.093 0.000 0.752 309 L CB -0.338 41.749 42.059 0.046 0.000 0.899 309 L HN 0.348 nan 8.230 nan 0.000 0.433 310 K N -0.145 120.345 120.400 0.149 0.000 2.103 310 K HA -0.108 4.212 4.320 -0.001 0.000 0.204 310 K C 2.115 178.761 176.600 0.075 0.000 1.052 310 K CA 0.928 57.287 56.287 0.121 0.000 0.945 310 K CB 0.053 32.613 32.500 0.100 0.000 0.722 310 K HN 0.199 nan 8.250 nan 0.000 0.443 311 K N 0.701 121.137 120.400 0.060 0.000 2.148 311 K HA -0.045 4.274 4.320 -0.001 0.000 0.204 311 K C 2.020 178.633 176.600 0.023 0.000 1.050 311 K CA 0.965 57.271 56.287 0.031 0.000 0.942 311 K CB -0.069 32.446 32.500 0.024 0.000 0.724 311 K HN 0.102 nan 8.250 nan 0.000 0.446 312 I N 1.289 121.891 120.570 0.053 0.000 2.264 312 I HA -0.289 3.881 4.170 -0.001 0.000 0.248 312 I C 2.006 178.155 176.117 0.053 0.000 1.111 312 I CA 1.262 62.598 61.300 0.061 0.000 1.382 312 I CB -0.134 37.933 38.000 0.113 0.000 1.060 312 I HN 0.124 nan 8.210 nan 0.000 0.418 313 L N -0.183 121.083 121.223 0.072 0.000 2.395 313 L HA -0.049 4.291 4.340 -0.001 0.000 0.218 313 L C 0.774 177.636 176.870 -0.013 0.000 1.130 313 L CA 0.577 55.433 54.840 0.027 0.000 0.826 313 L CB -0.288 41.785 42.059 0.023 0.000 0.941 313 L HN 0.259 nan 8.230 nan 0.000 0.451 314 N N -0.266 118.421 118.700 -0.022 0.000 2.723 314 N HA 0.148 4.888 4.740 -0.001 0.000 0.290 314 N C -1.867 173.588 175.510 -0.092 0.000 1.882 314 N CA -1.574 51.448 53.050 -0.046 0.000 0.851 314 N CB 0.726 39.208 38.487 -0.009 0.000 1.234 314 N HN -0.113 nan 8.380 nan 0.000 0.491 315 P HA -0.051 nan 4.420 nan 0.000 0.230 315 P C -0.008 177.151 177.300 -0.236 0.000 1.158 315 P CA 1.106 64.052 63.100 -0.257 0.000 0.769 315 P CB 0.110 31.592 31.700 -0.363 0.000 0.807 316 H N -1.548 117.534 119.070 0.020 0.000 2.594 316 H HA 0.386 4.942 4.556 -0.001 0.000 0.279 316 H C 1.214 176.549 175.328 0.012 0.000 1.042 316 H CA 0.030 56.086 56.048 0.014 0.000 1.177 316 H CB -0.118 29.652 29.762 0.013 0.000 1.524 316 H HN 0.057 nan 8.280 nan 0.000 0.537 317 G N 1.511 110.354 108.800 0.072 0.000 2.341 317 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.292 317 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.292 317 G C 0.388 175.318 174.900 0.050 0.000 1.021 317 G CA 0.395 45.524 45.100 0.048 0.000 0.905 317 G HN 0.540 nan 8.290 nan 0.000 0.508 318 I N -0.045 120.560 120.570 0.059 0.000 2.533 318 I HA 0.612 4.782 4.170 -0.001 0.000 0.284 318 I C -0.540 175.591 176.117 0.024 0.000 1.109 318 I CA -1.702 59.624 61.300 0.044 0.000 1.412 318 I CB -0.336 37.695 38.000 0.052 0.000 1.396 318 I HN 0.163 nan 8.210 nan 0.000 0.543 319 P HA 0.298 nan 4.420 nan 0.000 0.266 319 P C -0.416 176.887 177.300 0.006 0.000 1.195 319 P CA -0.048 63.058 63.100 0.010 0.000 0.768 319 P CB 0.343 32.049 31.700 0.009 0.000 0.838 320 L N 2.343 123.568 121.223 0.002 0.000 2.418 320 L HA 0.257 4.597 4.340 -0.001 0.000 0.274 320 L C 1.506 178.378 176.870 0.002 0.000 1.135 320 L CA -0.011 54.828 54.840 -0.002 0.000 0.870 320 L CB -0.143 41.913 42.059 -0.004 0.000 1.154 320 L HN 0.505 nan 8.230 nan 0.000 0.462 321 G N 4.329 113.124 108.800 -0.009 0.000 2.510 321 G HA2 0.468 4.427 3.960 -0.001 0.000 0.280 321 G HA3 0.468 4.427 3.960 -0.001 0.000 0.280 321 G C -2.420 172.469 174.900 -0.018 0.000 1.386 321 G CA -0.821 44.272 45.100 -0.012 0.000 1.047 321 G HN 0.449 nan 8.290 nan 0.000 0.527 322 P HA 0.205 nan 4.420 nan 0.000 0.275 322 P C -0.339 176.901 177.300 -0.100 0.000 1.228 322 P CA -0.248 62.830 63.100 -0.036 0.000 0.786 322 P CB 0.987 32.673 31.700 -0.023 0.000 0.927 323 L N 2.265 123.407 121.223 -0.136 0.000 2.418 323 L HA 0.125 4.465 4.340 -0.001 0.000 0.274 323 L C 0.900 177.463 176.870 -0.511 0.000 1.135 323 L CA 0.078 54.690 54.840 -0.380 0.000 0.870 323 L CB -0.174 41.647 42.059 -0.398 0.000 1.154 323 L HN 0.354 nan 8.230 nan 0.000 0.462 324 D N 3.480 123.554 120.400 -0.544 0.000 2.396 324 D HA 0.188 4.827 4.640 -0.001 0.000 0.225 324 D C -0.213 175.816 176.300 -0.452 0.000 1.121 324 D CA -0.195 53.600 54.000 -0.341 0.000 0.853 324 D CB 0.584 41.278 40.800 -0.177 0.000 1.043 324 D HN 0.207 nan 8.370 nan 0.000 0.500 325 F N 1.396 121.357 119.950 0.018 0.000 2.772 325 F HA 0.134 4.660 4.527 -0.002 0.000 0.302 325 F C 1.236 177.073 175.800 0.061 0.000 1.136 325 F CA -0.656 57.385 58.000 0.067 0.000 1.322 325 F CB -0.099 38.929 39.000 0.046 0.000 0.967 325 F HN 0.168 nan 8.300 nan 0.000 0.513 326 S N -0.173 115.608 115.700 0.136 0.000 2.549 326 S HA 0.418 4.888 4.470 -0.001 0.000 0.283 326 S C 0.770 175.424 174.600 0.089 0.000 1.320 326 S CA 0.325 58.582 58.200 0.096 0.000 1.058 326 S CB 1.129 64.358 63.200 0.050 0.000 0.882 326 S HN 0.451 nan 8.310 nan 0.000 0.498 327 T N 1.546 116.143 114.554 0.071 0.000 3.275 327 T HA 0.316 4.665 4.350 -0.001 0.000 0.265 327 T C 0.305 175.023 174.700 0.031 0.000 0.978 327 T CA -0.590 61.540 62.100 0.050 0.000 0.923 327 T CB -0.340 68.554 68.868 0.044 0.000 1.126 327 T HN 0.735 nan 8.240 nan 0.000 0.538 328 K N 1.324 121.742 120.400 0.029 0.000 2.430 328 K HA 0.336 4.655 4.320 -0.001 0.000 0.280 328 K C 1.386 177.994 176.600 0.013 0.000 1.063 328 K CA 1.414 57.713 56.287 0.019 0.000 1.071 328 K CB -0.355 32.155 32.500 0.017 0.000 0.899 328 K HN 0.517 nan 8.250 nan 0.000 0.473 329 G N 0.727 109.533 108.800 0.009 0.000 2.213 329 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.236 329 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.236 329 G C 0.238 175.140 174.900 0.002 0.000 0.991 329 G CA 0.285 45.388 45.100 0.005 0.000 0.629 329 G HN 0.903 nan 8.290 nan 0.000 0.517 330 Q N 0.000 119.802 119.800 0.003 0.000 2.315 330 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 330 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 330 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 330 Q HN 0.000 nan 8.270 nan 0.000 0.481