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 3f8r_1_A DATA FIRST_RESID 10 DATA SEQUENCE VKPGEKFDVI IVGLGPAAYG AALYSARYML KTLVIGETPG GQLTEAGIVD DATA SEQUENCE DYLGLIEIQA SDMIKVFNKH IEKYEVPVLL DIVEKIENRX XEFVVKTKRK DATA SEQUENCE GEFKADSVIL GIGVKRRKLG VPGEQEFAGR GISYCSVCDA PLFKNRVVAV DATA SEQUENCE IGGGDSALEG AEILSSYSTK VYLIHRRDTF KAQPIYVETV KKKPNVEFVL DATA SEQUENCE NSVVKEIKGD KVVKQVVVEN LKTGEIKELN VNGVFIEIGF DPPTDFAKSN DATA SEQUENCE GIETDTNGYI KVDEWMRTSV PGVFAAGDCT SAWLGFRQVI TAVAQGAVAA DATA SEQUENCE TSAYRYVTEK 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.279 176.094 0.309 0.000 1.182 10 V CA 0.000 62.465 62.300 0.276 0.000 1.235 10 V CB 0.000 32.052 31.823 0.381 0.000 1.184 11 K N 1.364 121.976 120.400 0.354 0.000 2.371 11 K HA 0.871 5.190 4.320 -0.001 0.000 0.251 11 K C -3.058 173.641 176.600 0.165 0.000 0.934 11 K CA -2.276 54.154 56.287 0.239 0.000 0.798 11 K CB 2.056 34.628 32.500 0.120 0.000 1.204 11 K HN 0.665 nan 8.250 nan 0.000 0.427 12 P HA 0.020 nan 4.420 nan 0.000 0.266 12 P C 0.550 177.678 177.300 -0.287 0.000 1.186 12 P CA 0.957 63.734 63.100 -0.538 0.000 0.767 12 P CB 0.529 32.033 31.700 -0.326 0.000 0.820 13 G N 0.875 109.481 108.800 -0.323 0.000 2.253 13 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.251 13 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.251 13 G C 0.294 175.185 174.900 -0.015 0.000 0.998 13 G CA 0.211 45.244 45.100 -0.113 0.000 0.621 13 G HN 0.685 nan 8.290 nan 0.000 0.524 14 E N 0.883 121.119 120.200 0.059 0.000 2.398 14 E HA 0.448 4.798 4.350 -0.001 0.000 0.263 14 E C 0.363 176.931 176.600 -0.054 0.000 1.046 14 E CA -0.072 56.332 56.400 0.006 0.000 0.908 14 E CB 0.339 30.071 29.700 0.054 0.000 0.963 14 E HN 0.383 nan 8.360 nan 0.000 0.431 15 K N 3.132 123.369 120.400 -0.273 0.000 2.138 15 K HA 0.376 4.696 4.320 -0.001 0.000 0.263 15 K C -1.566 174.716 176.600 -0.530 0.000 0.965 15 K CA -0.351 55.823 56.287 -0.189 0.000 0.868 15 K CB 0.647 33.107 32.500 -0.066 0.000 1.083 15 K HN 0.330 nan 8.250 nan 0.000 0.443 16 F N 1.171 121.206 119.950 0.142 0.000 2.603 16 F HA 0.264 4.790 4.527 -0.001 0.000 0.317 16 F C 0.866 176.747 175.800 0.135 0.000 1.066 16 F CA -0.760 57.316 58.000 0.126 0.000 0.941 16 F CB 1.851 40.921 39.000 0.115 0.000 1.291 16 F HN 0.595 nan 8.300 nan 0.000 0.472 17 D N 0.122 120.704 120.400 0.302 0.000 2.149 17 D HA -0.005 4.635 4.640 -0.001 0.000 0.201 17 D C -0.128 176.337 176.300 0.274 0.000 0.972 17 D CA 1.434 55.580 54.000 0.243 0.000 0.835 17 D CB 0.656 41.580 40.800 0.206 0.000 0.966 17 D HN 0.121 nan 8.370 nan 0.000 0.476 18 V N 0.506 120.583 119.914 0.272 0.000 2.851 18 V HA 0.386 4.505 4.120 -0.001 0.000 0.307 18 V C -1.638 174.532 176.094 0.127 0.000 1.129 18 V CA -0.768 61.655 62.300 0.205 0.000 0.932 18 V CB 2.368 34.289 31.823 0.163 0.000 1.024 18 V HN -0.141 nan 8.190 nan 0.000 0.426 19 I N 6.784 127.397 120.570 0.072 0.000 2.406 19 I HA 0.515 4.684 4.170 -0.001 0.000 0.290 19 I C -0.647 175.438 176.117 -0.053 0.000 0.999 19 I CA -0.549 60.721 61.300 -0.051 0.000 1.124 19 I CB 1.969 39.947 38.000 -0.036 0.000 1.289 19 I HN 0.470 nan 8.210 nan 0.000 0.441 20 I N 6.608 127.118 120.570 -0.099 0.000 2.377 20 I HA 0.327 4.496 4.170 -0.001 0.000 0.293 20 I C -0.431 175.615 176.117 -0.120 0.000 0.987 20 I CA -0.748 60.498 61.300 -0.089 0.000 1.185 20 I CB 1.848 39.792 38.000 -0.094 0.000 1.341 20 I HN 0.167 nan 8.210 nan 0.000 0.455 21 V N 5.609 125.463 119.914 -0.101 0.000 2.394 21 V HA 0.881 5.001 4.120 -0.001 0.000 0.282 21 V C 0.430 176.435 176.094 -0.147 0.000 1.031 21 V CA -0.274 61.956 62.300 -0.118 0.000 0.881 21 V CB 0.753 32.525 31.823 -0.085 0.000 0.982 21 V HN 1.070 nan 8.190 nan 0.000 0.451 22 G N 3.730 112.431 108.800 -0.166 0.000 2.539 22 G HA2 0.140 4.099 3.960 -0.001 0.000 0.686 22 G HA3 0.140 4.099 3.960 -0.001 0.000 0.686 22 G C -1.055 173.717 174.900 -0.214 0.000 1.258 22 G CA -0.426 44.570 45.100 -0.173 0.000 0.846 22 G HN 0.961 nan 8.290 nan 0.000 0.647 23 L N 1.678 122.767 121.223 -0.222 0.000 3.393 23 L HA 0.619 4.959 4.340 -0.001 0.000 0.319 23 L C 1.160 177.827 176.870 -0.338 0.000 1.309 23 L CA 0.781 55.405 54.840 -0.361 0.000 0.962 23 L CB 0.257 42.173 42.059 -0.237 0.000 1.391 23 L HN 1.333 nan 8.230 nan 0.000 0.607 24 G N -0.545 108.134 108.800 -0.201 0.000 2.557 24 G HA2 0.439 4.398 3.960 -0.001 0.000 0.302 24 G HA3 0.439 4.398 3.960 -0.001 0.000 0.302 24 G C -1.904 173.052 174.900 0.093 0.000 1.311 24 G CA -0.979 44.122 45.100 0.003 0.000 1.030 24 G HN 0.110 nan 8.290 nan 0.000 0.509 25 P HA -0.148 nan 4.420 nan 0.000 0.216 25 P C 2.060 179.417 177.300 0.096 0.000 1.150 25 P CA 2.284 65.555 63.100 0.284 0.000 0.843 25 P CB 0.175 32.036 31.700 0.268 0.000 0.787 26 A N -0.218 122.630 122.820 0.046 0.000 1.902 26 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 26 A C 2.312 179.871 177.584 -0.042 0.000 1.181 26 A CA 2.092 54.132 52.037 0.004 0.000 0.623 26 A CB -1.585 17.416 19.000 0.001 0.000 0.818 26 A HN 0.199 nan 8.150 nan 0.000 0.443 27 A N -1.415 121.344 122.820 -0.102 0.000 1.898 27 A HA -0.039 4.281 4.320 -0.001 0.000 0.216 27 A C 2.072 179.546 177.584 -0.183 0.000 1.181 27 A CA 1.528 53.459 52.037 -0.176 0.000 0.620 27 A CB -0.791 18.043 19.000 -0.276 0.000 0.819 27 A HN 0.550 nan 8.150 nan 0.000 0.442 28 Y N 0.246 120.500 120.300 -0.078 0.000 2.181 28 Y HA -0.090 4.460 4.550 -0.001 0.000 0.288 28 Y C 2.794 178.595 175.900 -0.166 0.000 1.146 28 Y CA 0.893 58.918 58.100 -0.125 0.000 1.164 28 Y CB -1.073 37.265 38.460 -0.203 0.000 0.982 28 Y HN 0.311 nan 8.280 nan 0.000 0.515 29 G N -0.651 108.138 108.800 -0.017 0.000 2.421 29 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.216 29 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.216 29 G C 1.908 176.808 174.900 0.000 0.000 1.171 29 G CA 1.081 46.157 45.100 -0.039 0.000 0.775 29 G HN 0.476 nan 8.290 nan 0.000 0.543 30 A N 0.897 123.707 122.820 -0.017 0.000 1.968 30 A HA 0.406 4.725 4.320 -0.001 0.000 0.217 30 A C 2.755 180.348 177.584 0.014 0.000 1.169 30 A CA 1.926 53.965 52.037 0.004 0.000 0.638 30 A CB -0.575 18.417 19.000 -0.013 0.000 0.812 30 A HN 0.710 nan 8.150 nan 0.000 0.446 31 A N -0.326 122.483 122.820 -0.019 0.000 1.930 31 A HA 0.012 4.331 4.320 -0.001 0.000 0.217 31 A C 2.086 179.629 177.584 -0.067 0.000 1.175 31 A CA 1.614 53.634 52.037 -0.028 0.000 0.627 31 A CB -0.576 18.409 19.000 -0.025 0.000 0.815 31 A HN 0.652 nan 8.150 nan 0.000 0.443 32 L N -1.533 119.634 121.223 -0.093 0.000 2.012 32 L HA -0.155 4.185 4.340 -0.001 0.000 0.210 32 L C 2.252 178.885 176.870 -0.395 0.000 1.073 32 L CA 2.056 56.736 54.840 -0.266 0.000 0.748 32 L CB -0.939 40.937 42.059 -0.304 0.000 0.891 32 L HN 0.445 nan 8.230 nan 0.000 0.431 33 Y N -0.622 119.486 120.300 -0.321 0.000 2.263 33 Y HA -0.130 4.419 4.550 -0.001 0.000 0.292 33 Y C 2.791 178.490 175.900 -0.335 0.000 1.130 33 Y CA 1.526 59.382 58.100 -0.406 0.000 1.179 33 Y CB -0.589 37.720 38.460 -0.251 0.000 0.998 33 Y HN 0.201 nan 8.280 nan 0.000 0.532 34 S N -0.294 115.419 115.700 0.021 0.000 2.356 34 S HA -0.241 4.228 4.470 -0.001 0.000 0.223 34 S C 2.328 176.928 174.600 0.000 0.000 1.032 34 S CA 1.172 59.433 58.200 0.101 0.000 1.005 34 S CB -0.660 62.594 63.200 0.091 0.000 0.867 34 S HN 0.518 nan 8.310 nan 0.000 0.449 35 A N 1.537 124.285 122.820 -0.119 0.000 1.930 35 A HA -0.056 4.264 4.320 -0.001 0.000 0.217 35 A C 2.090 179.523 177.584 -0.252 0.000 1.175 35 A CA 1.139 53.098 52.037 -0.129 0.000 0.627 35 A CB -0.392 18.534 19.000 -0.125 0.000 0.815 35 A HN 0.412 nan 8.150 nan 0.000 0.443 36 R N -2.064 118.121 120.500 -0.525 0.000 2.189 36 R HA -0.053 4.286 4.340 -0.001 0.000 0.218 36 R C 0.982 177.046 176.300 -0.394 0.000 1.074 36 R CA 0.972 56.737 56.100 -0.559 0.000 0.991 36 R CB -0.234 29.578 30.300 -0.814 0.000 0.883 36 R HN 0.610 nan 8.270 nan 0.000 0.457 37 Y N -0.289 119.841 120.300 -0.283 0.000 2.529 37 Y HA 0.113 4.662 4.550 -0.001 0.000 0.290 37 Y C 0.593 176.399 175.900 -0.157 0.000 1.177 37 Y CA -0.045 57.830 58.100 -0.375 0.000 1.305 37 Y CB 0.254 38.366 38.460 -0.581 0.000 1.047 37 Y HN -0.076 nan 8.280 nan 0.000 0.522 38 M N -0.540 119.093 119.600 0.053 0.000 2.732 38 M HA -0.240 4.240 4.480 -0.001 0.000 0.207 38 M C -1.002 175.389 176.300 0.151 0.000 0.513 38 M CA 0.574 55.934 55.300 0.100 0.000 0.652 38 M CB -2.301 30.363 32.600 0.106 0.000 2.410 38 M HN 0.053 nan 8.290 nan 0.000 0.660 39 L N 0.336 121.662 121.223 0.172 0.000 2.305 39 L HA 0.267 4.606 4.340 -0.001 0.000 0.281 39 L C 1.169 178.144 176.870 0.176 0.000 1.085 39 L CA -0.202 54.757 54.840 0.198 0.000 0.813 39 L CB 1.023 43.217 42.059 0.226 0.000 1.157 39 L HN 0.144 nan 8.230 nan 0.000 0.436 40 K N 2.674 123.187 120.400 0.188 0.000 2.382 40 K HA 0.127 4.446 4.320 -0.001 0.000 0.286 40 K C -0.662 176.131 176.600 0.322 0.000 1.062 40 K CA 0.056 56.480 56.287 0.229 0.000 1.000 40 K CB 0.309 32.919 32.500 0.184 0.000 0.954 40 K HN 0.548 nan 8.250 nan 0.000 0.470 41 T N 4.648 119.360 114.554 0.263 0.000 2.855 41 T HA 0.434 4.783 4.350 -0.001 0.000 0.281 41 T C -1.213 173.470 174.700 -0.029 0.000 1.007 41 T CA -0.761 61.425 62.100 0.143 0.000 1.009 41 T CB 1.243 70.156 68.868 0.073 0.000 0.983 41 T HN 0.437 nan 8.240 nan 0.000 0.455 42 L N 3.440 124.479 121.223 -0.308 0.000 2.409 42 L HA 0.733 5.072 4.340 -0.001 0.000 0.272 42 L C -1.298 175.348 176.870 -0.372 0.000 0.980 42 L CA -0.659 53.828 54.840 -0.588 0.000 0.826 42 L CB 1.759 42.968 42.059 -1.417 0.000 1.268 42 L HN 0.464 nan 8.230 nan 0.000 0.407 43 V N 6.478 126.219 119.914 -0.289 0.000 2.435 43 V HA 0.518 4.638 4.120 -0.001 0.000 0.290 43 V C -0.044 175.896 176.094 -0.256 0.000 1.030 43 V CA -0.307 61.854 62.300 -0.232 0.000 0.881 43 V CB 1.590 33.304 31.823 -0.181 0.000 0.983 43 V HN 0.614 nan 8.190 nan 0.000 0.445 44 I N 4.381 124.811 120.570 -0.233 0.000 2.420 44 I HA 0.683 4.853 4.170 -0.001 0.000 0.282 44 I C 0.431 176.452 176.117 -0.159 0.000 1.019 44 I CA -0.138 61.037 61.300 -0.208 0.000 1.130 44 I CB 1.728 39.602 38.000 -0.210 0.000 1.262 44 I HN 0.739 nan 8.210 nan 0.000 0.454 45 G N 2.518 111.232 108.800 -0.142 0.000 2.620 45 G HA2 0.311 4.271 3.960 -0.001 0.000 0.301 45 G HA3 0.311 4.271 3.960 -0.001 0.000 0.301 45 G C -0.184 174.661 174.900 -0.093 0.000 1.347 45 G CA -0.197 44.825 45.100 -0.130 0.000 0.971 45 G HN 0.393 nan 8.290 nan 0.000 0.488 46 E N 0.322 120.472 120.200 -0.083 0.000 2.021 46 E HA 0.049 4.398 4.350 -0.001 0.000 0.189 46 E C 0.975 177.551 176.600 -0.040 0.000 0.980 46 E CA 1.524 57.891 56.400 -0.056 0.000 0.803 46 E CB -0.268 29.398 29.700 -0.057 0.000 0.766 46 E HN 0.557 nan 8.360 nan 0.000 0.449 47 T N 2.988 117.518 114.554 -0.041 0.000 2.809 47 T HA 0.494 4.843 4.350 -0.001 0.000 0.296 47 T C -2.681 172.020 174.700 0.001 0.000 1.015 47 T CA -1.369 60.721 62.100 -0.016 0.000 0.954 47 T CB 1.515 70.375 68.868 -0.013 0.000 0.950 47 T HN 0.176 nan 8.240 nan 0.000 0.450 48 P HA 0.264 nan 4.420 nan 0.000 0.263 48 P C 1.140 178.529 177.300 0.147 0.000 1.195 48 P CA 0.798 63.957 63.100 0.098 0.000 0.762 48 P CB 0.380 32.148 31.700 0.113 0.000 0.799 49 G N 2.413 111.376 108.800 0.271 0.000 2.253 49 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.251 49 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.251 49 G C 0.791 175.784 174.900 0.155 0.000 0.998 49 G CA 0.279 45.545 45.100 0.277 0.000 0.621 49 G HN 0.955 nan 8.290 nan 0.000 0.524 50 G N 0.127 108.975 108.800 0.080 0.000 2.611 50 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.301 50 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.301 50 G C 0.884 175.807 174.900 0.038 0.000 1.233 50 G CA 1.410 46.533 45.100 0.038 0.000 0.993 50 G HN 1.274 nan 8.290 nan 0.000 0.553 51 Q N 0.003 119.827 119.800 0.040 0.000 2.368 51 Q HA 0.093 4.432 4.340 -0.001 0.000 0.210 51 Q C 2.799 178.826 176.000 0.046 0.000 0.982 51 Q CA 1.109 56.938 55.803 0.043 0.000 0.884 51 Q CB -0.175 28.597 28.738 0.058 0.000 0.933 51 Q HN 0.565 nan 8.270 nan 0.000 0.460 52 L N 0.471 121.723 121.223 0.048 0.000 2.187 52 L HA -0.195 4.145 4.340 -0.001 0.000 0.213 52 L C 2.565 179.444 176.870 0.015 0.000 1.100 52 L CA 1.501 56.356 54.840 0.025 0.000 0.765 52 L CB -0.969 41.095 42.059 0.008 0.000 0.904 52 L HN 0.454 nan 8.230 nan 0.000 0.437 53 T N -3.105 111.463 114.554 0.023 0.000 2.849 53 T HA -0.222 4.128 4.350 -0.001 0.000 0.270 53 T C 1.281 175.994 174.700 0.021 0.000 1.066 53 T CA 1.292 63.401 62.100 0.015 0.000 1.130 53 T CB -0.261 68.615 68.868 0.013 0.000 0.864 53 T HN 0.468 nan 8.240 nan 0.000 0.481 54 E N 0.985 121.205 120.200 0.033 0.000 2.465 54 E HA 0.547 4.897 4.350 -0.001 0.000 0.195 54 E C 0.525 177.182 176.600 0.096 0.000 1.028 54 E CA -0.325 56.113 56.400 0.062 0.000 0.899 54 E CB 0.459 30.187 29.700 0.046 0.000 1.032 54 E HN 0.672 nan 8.360 nan 0.000 0.468 55 A N 0.368 123.225 122.820 0.062 0.000 2.269 55 A HA 0.743 5.063 4.320 -0.001 0.000 0.327 55 A C 0.727 178.332 177.584 0.034 0.000 1.112 55 A CA -0.151 51.922 52.037 0.060 0.000 0.865 55 A CB 1.112 20.137 19.000 0.041 0.000 1.227 55 A HN 0.195 nan 8.150 nan 0.000 0.498 56 G N -0.551 108.269 108.800 0.033 0.000 2.968 56 G HA2 0.438 4.397 3.960 -0.001 0.000 0.206 56 G HA3 0.438 4.397 3.960 -0.001 0.000 0.206 56 G C 0.030 174.928 174.900 -0.003 0.000 2.051 56 G CA -0.422 44.688 45.100 0.016 0.000 0.773 56 G HN 0.654 nan 8.290 nan 0.000 0.741 57 I N 1.052 121.623 120.570 0.002 0.000 2.428 57 I HA 0.347 4.516 4.170 -0.001 0.000 0.289 57 I C -0.650 175.464 176.117 -0.004 0.000 1.019 57 I CA -0.453 60.840 61.300 -0.011 0.000 1.351 57 I CB 1.959 39.953 38.000 -0.010 0.000 1.412 57 I HN -0.130 nan 8.210 nan 0.000 0.513 58 V N 5.111 125.014 119.914 -0.019 0.000 2.357 58 V HA 0.226 4.345 4.120 -0.001 0.000 0.284 58 V C -0.292 175.809 176.094 0.013 0.000 1.018 58 V CA -0.190 62.106 62.300 -0.007 0.000 0.841 58 V CB 1.481 33.279 31.823 -0.041 0.000 0.991 58 V HN 0.729 nan 8.190 nan 0.000 0.437 59 D N 2.210 122.628 120.400 0.029 0.000 2.673 59 D HA 0.159 4.798 4.640 -0.001 0.000 0.278 59 D C 0.561 176.894 176.300 0.056 0.000 1.393 59 D CA -0.070 53.953 54.000 0.038 0.000 0.805 59 D CB 0.480 41.291 40.800 0.019 0.000 1.110 59 D HN 0.731 nan 8.370 nan 0.000 0.476 60 D N -1.681 118.767 120.400 0.079 0.000 2.503 60 D HA 0.057 4.696 4.640 -0.001 0.000 0.218 60 D C -0.286 176.097 176.300 0.138 0.000 1.183 60 D CA -0.418 53.630 54.000 0.080 0.000 0.827 60 D CB -0.566 40.261 40.800 0.045 0.000 1.034 60 D HN 0.126 nan 8.370 nan 0.000 0.510 61 Y N 1.456 121.776 120.300 0.034 0.000 2.491 61 Y HA 0.364 4.913 4.550 -0.001 0.000 0.334 61 Y C -0.305 175.631 175.900 0.060 0.000 0.969 61 Y CA -1.700 56.439 58.100 0.064 0.000 1.241 61 Y CB 0.674 39.193 38.460 0.099 0.000 1.105 61 Y HN -0.068 nan 8.280 nan 0.000 0.503 62 L N 6.844 128.005 121.223 -0.103 0.000 2.667 62 L HA 0.193 4.532 4.340 -0.001 0.000 0.278 62 L C 1.095 177.957 176.870 -0.012 0.000 1.217 62 L CA 2.053 56.855 54.840 -0.064 0.000 0.935 62 L CB -0.006 41.989 42.059 -0.108 0.000 1.193 62 L HN 0.984 nan 8.230 nan 0.000 0.493 63 G N 3.744 112.576 108.800 0.053 0.000 2.213 63 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.236 63 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.236 63 G C 0.191 175.165 174.900 0.124 0.000 0.991 63 G CA 0.116 45.263 45.100 0.079 0.000 0.629 63 G HN 0.560 nan 8.290 nan 0.000 0.517 64 L N 2.171 123.502 121.223 0.180 0.000 2.435 64 L HA 0.476 4.816 4.340 -0.001 0.000 0.253 64 L C 0.463 177.384 176.870 0.086 0.000 1.087 64 L CA -0.751 54.174 54.840 0.142 0.000 0.950 64 L CB 0.805 42.974 42.059 0.183 0.000 1.304 64 L HN 0.131 nan 8.230 nan 0.000 0.453 65 I N 2.883 123.485 120.570 0.053 0.000 2.581 65 I HA -0.036 4.134 4.170 -0.001 0.000 0.285 65 I C 0.648 176.773 176.117 0.014 0.000 1.129 65 I CA -0.022 61.298 61.300 0.034 0.000 1.397 65 I CB 0.039 38.054 38.000 0.025 0.000 1.399 65 I HN 0.630 nan 8.210 nan 0.000 0.537 66 E N 4.346 124.554 120.200 0.013 0.000 2.183 66 E HA -0.231 4.118 4.350 -0.001 0.000 0.196 66 E C -0.349 176.240 176.600 -0.017 0.000 1.364 66 E CA 0.248 56.646 56.400 -0.003 0.000 0.700 66 E CB -0.797 28.899 29.700 -0.006 0.000 1.106 66 E HN 0.524 nan 8.360 nan 0.000 0.347 67 I N 1.043 121.596 120.570 -0.028 0.000 2.385 67 I HA 0.058 4.227 4.170 -0.001 0.000 0.294 67 I C 0.728 176.802 176.117 -0.071 0.000 0.988 67 I CA -0.770 60.496 61.300 -0.057 0.000 1.265 67 I CB 0.769 38.718 38.000 -0.084 0.000 1.388 67 I HN 0.068 nan 8.210 nan 0.000 0.480 68 Q N 4.742 124.500 119.800 -0.071 0.000 2.361 68 Q HA 0.081 4.421 4.340 -0.001 0.000 0.276 68 Q C 0.895 176.832 176.000 -0.104 0.000 1.022 68 Q CA 0.454 56.216 55.803 -0.069 0.000 0.898 68 Q CB 1.423 30.126 28.738 -0.059 0.000 1.246 68 Q HN 0.877 nan 8.270 nan 0.000 0.410 69 A N 2.689 125.456 122.820 -0.089 0.000 1.940 69 A HA -0.239 4.081 4.320 -0.001 0.000 0.219 69 A C 2.069 179.571 177.584 -0.136 0.000 1.176 69 A CA 2.211 54.177 52.037 -0.118 0.000 0.631 69 A CB -0.521 18.441 19.000 -0.063 0.000 0.814 69 A HN 0.823 nan 8.150 nan 0.000 0.446 70 S N 0.103 115.747 115.700 -0.094 0.000 2.382 70 S HA -0.178 4.291 4.470 -0.001 0.000 0.228 70 S C 1.307 175.835 174.600 -0.120 0.000 1.027 70 S CA 1.424 59.572 58.200 -0.087 0.000 0.991 70 S CB -0.461 62.706 63.200 -0.055 0.000 0.823 70 S HN 0.556 nan 8.310 nan 0.000 0.469 71 D N 1.012 121.333 120.400 -0.132 0.000 2.277 71 D HA 0.063 4.703 4.640 -0.001 0.000 0.208 71 D C 1.757 177.910 176.300 -0.245 0.000 0.962 71 D CA 0.762 54.674 54.000 -0.147 0.000 0.865 71 D CB -0.266 40.466 40.800 -0.113 0.000 0.939 71 D HN 0.508 nan 8.370 nan 0.000 0.510 72 M N 0.183 119.577 119.600 -0.343 0.000 2.200 72 M HA -0.080 4.399 4.480 -0.001 0.000 0.265 72 M C 1.891 177.718 176.300 -0.788 0.000 1.066 72 M CA 1.142 56.047 55.300 -0.659 0.000 1.127 72 M CB 0.101 32.259 32.600 -0.737 0.000 1.379 72 M HN -0.127 nan 8.290 nan 0.000 0.420 73 I N 0.404 120.700 120.570 -0.457 0.000 2.226 73 I HA -0.311 3.858 4.170 -0.001 0.000 0.245 73 I C 2.236 178.210 176.117 -0.238 0.000 1.100 73 I CA 1.383 62.500 61.300 -0.306 0.000 1.374 73 I CB -0.370 37.563 38.000 -0.111 0.000 1.057 73 I HN 0.310 nan 8.210 nan 0.000 0.413 74 K N 0.070 120.362 120.400 -0.180 0.000 2.026 74 K HA -0.158 4.161 4.320 -0.001 0.000 0.208 74 K C 2.112 178.656 176.600 -0.093 0.000 1.048 74 K CA 1.237 57.461 56.287 -0.106 0.000 0.929 74 K CB -0.334 32.117 32.500 -0.082 0.000 0.713 74 K HN 0.135 nan 8.250 nan 0.000 0.439 75 V N 0.804 120.643 119.914 -0.124 0.000 2.548 75 V HA -0.188 3.932 4.120 -0.001 0.000 0.249 75 V C 1.800 177.942 176.094 0.081 0.000 1.055 75 V CA 1.420 63.696 62.300 -0.039 0.000 1.065 75 V CB -0.401 31.391 31.823 -0.051 0.000 0.681 75 V HN 0.175 nan 8.190 nan 0.000 0.462 76 F N 1.127 120.913 119.950 -0.274 0.000 2.095 76 F HA -0.181 4.345 4.527 -0.001 0.000 0.298 76 F C 2.538 178.090 175.800 -0.413 0.000 1.104 76 F CA 1.749 59.478 58.000 -0.453 0.000 1.232 76 F CB -1.502 36.923 39.000 -0.959 0.000 0.987 76 F HN 0.353 nan 8.300 nan 0.000 0.475 77 N N 0.898 119.478 118.700 -0.201 0.000 2.166 77 N HA -0.198 4.542 4.740 -0.001 0.000 0.186 77 N C 1.701 177.276 175.510 0.109 0.000 1.019 77 N CA 1.236 54.320 53.050 0.057 0.000 0.856 77 N CB -0.087 38.461 38.487 0.101 0.000 0.993 77 N HN 0.301 nan 8.380 nan 0.000 0.426 78 K N -0.622 119.821 120.400 0.071 0.000 2.148 78 K HA -0.132 4.187 4.320 -0.001 0.000 0.204 78 K C 2.010 178.689 176.600 0.133 0.000 1.050 78 K CA 0.894 57.224 56.287 0.071 0.000 0.942 78 K CB -0.218 32.294 32.500 0.021 0.000 0.724 78 K HN 0.402 nan 8.250 nan 0.000 0.446 79 H N 0.592 119.704 119.070 0.070 0.000 2.357 79 H HA -0.055 4.500 4.556 -0.001 0.000 0.301 79 H C 2.072 177.507 175.328 0.180 0.000 1.082 79 H CA 1.452 57.565 56.048 0.108 0.000 1.342 79 H CB 0.193 30.013 29.762 0.096 0.000 1.389 79 H HN 0.242 nan 8.280 nan 0.000 0.511 80 I N -1.456 119.292 120.570 0.297 0.000 2.716 80 I HA -0.033 4.137 4.170 -0.001 0.000 0.259 80 I C 1.406 177.666 176.117 0.238 0.000 1.172 80 I CA 0.766 62.221 61.300 0.258 0.000 1.478 80 I CB 0.038 38.160 38.000 0.204 0.000 1.104 80 I HN 0.035 nan 8.210 nan 0.000 0.439 81 E N 1.983 122.291 120.200 0.180 0.000 2.274 81 E HA -0.170 4.180 4.350 -0.001 0.000 0.194 81 E C 1.887 178.531 176.600 0.074 0.000 0.996 81 E CA 0.697 57.167 56.400 0.117 0.000 0.840 81 E CB -0.277 29.475 29.700 0.087 0.000 0.772 81 E HN 0.598 nan 8.360 nan 0.000 0.491 82 K N -0.050 120.388 120.400 0.063 0.000 2.280 82 K HA -0.136 4.183 4.320 -0.001 0.000 0.202 82 K C 0.665 177.111 176.600 -0.255 0.000 1.047 82 K CA 0.885 57.112 56.287 -0.101 0.000 0.942 82 K CB 0.052 32.472 32.500 -0.133 0.000 0.739 82 K HN 0.128 nan 8.250 nan 0.000 0.457 83 Y N 1.027 121.358 120.300 0.051 0.000 2.555 83 Y HA 0.161 4.711 4.550 -0.001 0.000 0.259 83 Y C -0.320 175.602 175.900 0.036 0.000 1.179 83 Y CA -0.138 57.981 58.100 0.032 0.000 1.230 83 Y CB 0.503 38.971 38.460 0.012 0.000 1.146 83 Y HN 0.112 nan 8.280 nan 0.000 0.526 84 E N -0.655 119.617 120.200 0.121 0.000 2.440 84 E HA -0.186 4.163 4.350 -0.001 0.000 0.246 84 E C -0.655 176.013 176.600 0.113 0.000 1.165 84 E CA 0.187 56.645 56.400 0.097 0.000 0.726 84 E CB -1.739 28.006 29.700 0.076 0.000 1.271 84 E HN 0.056 nan 8.360 nan 0.000 0.397 85 V N 2.094 122.082 119.914 0.123 0.000 2.470 85 V HA 0.161 4.280 4.120 -0.001 0.000 0.276 85 V C -1.144 174.981 176.094 0.052 0.000 1.040 85 V CA -0.913 61.440 62.300 0.088 0.000 1.008 85 V CB 0.614 32.483 31.823 0.076 0.000 0.990 85 V HN 0.104 nan 8.190 nan 0.000 0.477 86 P HA 0.243 nan 4.420 nan 0.000 0.276 86 P C -0.933 176.326 177.300 -0.069 0.000 1.230 86 P CA -0.095 63.004 63.100 -0.002 0.000 0.776 86 P CB 1.467 33.176 31.700 0.015 0.000 0.888 87 V N 4.773 124.655 119.914 -0.052 0.000 2.444 87 V HA 0.252 4.372 4.120 -0.001 0.000 0.294 87 V C 0.026 176.066 176.094 -0.089 0.000 1.022 87 V CA -0.733 61.519 62.300 -0.080 0.000 0.850 87 V CB 1.609 33.416 31.823 -0.026 0.000 0.992 87 V HN 0.403 nan 8.190 nan 0.000 0.426 88 L N 6.501 127.638 121.223 -0.144 0.000 2.280 88 L HA 0.547 4.886 4.340 -0.001 0.000 0.287 88 L C -0.385 176.428 176.870 -0.094 0.000 1.023 88 L CA -0.150 54.613 54.840 -0.128 0.000 0.819 88 L CB 1.249 43.169 42.059 -0.231 0.000 1.212 88 L HN 0.540 nan 8.230 nan 0.000 0.420 89 L N 5.546 126.740 121.223 -0.048 0.000 2.363 89 L HA 0.397 4.736 4.340 -0.001 0.000 0.286 89 L C -0.519 176.337 176.870 -0.024 0.000 1.106 89 L CA 0.075 54.893 54.840 -0.035 0.000 0.859 89 L CB 0.209 42.260 42.059 -0.014 0.000 1.223 89 L HN 0.650 nan 8.230 nan 0.000 0.446 90 D N 2.531 122.910 120.400 -0.035 0.000 2.738 90 D HA 0.422 5.061 4.640 -0.001 0.000 0.308 90 D C -1.140 175.146 176.300 -0.024 0.000 1.311 90 D CA -0.462 53.530 54.000 -0.013 0.000 0.799 90 D CB 1.515 42.324 40.800 0.014 0.000 1.332 90 D HN 0.129 nan 8.370 nan 0.000 0.441 91 I N 1.235 121.803 120.570 -0.003 0.000 2.354 91 I HA 0.344 4.514 4.170 -0.001 0.000 0.292 91 I C -0.017 176.116 176.117 0.028 0.000 0.989 91 I CA -1.065 60.231 61.300 -0.007 0.000 1.188 91 I CB 1.826 39.827 38.000 0.002 0.000 1.342 91 I HN 0.097 nan 8.210 nan 0.000 0.457 92 V N 7.142 127.070 119.914 0.024 0.000 2.455 92 V HA 0.084 4.203 4.120 -0.001 0.000 0.273 92 V C 1.043 177.247 176.094 0.184 0.000 1.045 92 V CA -0.040 62.320 62.300 0.099 0.000 0.976 92 V CB 0.943 32.827 31.823 0.102 0.000 0.993 92 V HN 0.741 nan 8.190 nan 0.000 0.475 93 E N 3.125 123.426 120.200 0.169 0.000 2.216 93 E HA 0.133 4.482 4.350 -0.001 0.000 0.192 93 E C 0.421 177.111 176.600 0.150 0.000 0.973 93 E CA 0.336 56.837 56.400 0.167 0.000 0.851 93 E CB 0.569 30.330 29.700 0.100 0.000 0.804 93 E HN 0.512 nan 8.360 nan 0.000 0.477 94 K N -0.018 120.453 120.400 0.118 0.000 2.562 94 K HA 0.435 4.755 4.320 -0.001 0.000 0.267 94 K C -1.801 174.827 176.600 0.047 0.000 0.938 94 K CA -0.240 56.062 56.287 0.024 0.000 0.840 94 K CB 1.530 34.038 32.500 0.013 0.000 1.390 94 K HN -0.169 nan 8.250 nan 0.000 0.428 95 I N 3.161 123.721 120.570 -0.017 0.000 2.411 95 I HA 0.356 4.526 4.170 -0.001 0.000 0.284 95 I C -0.638 175.521 176.117 0.070 0.000 1.012 95 I CA -0.566 60.761 61.300 0.045 0.000 1.119 95 I CB 1.888 39.883 38.000 -0.010 0.000 1.261 95 I HN 0.476 nan 8.210 nan 0.000 0.448 96 E N 4.600 124.881 120.200 0.136 0.000 2.227 96 E HA 0.297 4.647 4.350 -0.001 0.000 0.268 96 E C -0.571 176.135 176.600 0.177 0.000 0.907 96 E CA -0.914 55.558 56.400 0.119 0.000 0.786 96 E CB 1.913 31.651 29.700 0.065 0.000 1.191 96 E HN 0.331 nan 8.360 nan 0.000 0.411 97 N N 3.085 121.842 118.700 0.095 0.000 2.767 97 N HA 0.135 4.874 4.740 -0.001 0.000 0.238 97 N C -1.012 174.448 175.510 -0.083 0.000 1.083 97 N CA 0.093 53.112 53.050 -0.053 0.000 0.964 97 N CB 0.216 38.674 38.487 -0.048 0.000 1.252 97 N HN 0.461 nan 8.380 nan 0.000 0.512 102 F N 0.348 120.355 119.950 0.094 0.000 2.425 102 F HA 0.571 5.098 4.527 -0.001 0.000 0.331 102 F C -0.071 175.788 175.800 0.098 0.000 1.085 102 F CA -0.751 57.299 58.000 0.083 0.000 1.028 102 F CB 2.066 41.118 39.000 0.087 0.000 1.177 102 F HN 0.229 nan 8.300 nan 0.000 0.487 103 V N 3.594 123.669 119.914 0.267 0.000 2.444 103 V HA 0.417 4.537 4.120 -0.001 0.000 0.294 103 V C -0.721 175.497 176.094 0.206 0.000 1.022 103 V CA -0.802 61.616 62.300 0.196 0.000 0.850 103 V CB 1.696 33.588 31.823 0.115 0.000 0.992 103 V HN 0.495 nan 8.190 nan 0.000 0.426 104 V N 5.814 125.866 119.914 0.229 0.000 2.347 104 V HA 0.420 4.539 4.120 -0.001 0.000 0.280 104 V C 0.080 176.305 176.094 0.219 0.000 1.021 104 V CA -0.843 61.584 62.300 0.211 0.000 0.847 104 V CB 1.420 33.372 31.823 0.214 0.000 0.990 104 V HN 0.778 nan 8.190 nan 0.000 0.444 105 K N 3.433 123.931 120.400 0.162 0.000 2.240 105 K HA 0.543 4.862 4.320 -0.001 0.000 0.271 105 K C 0.249 176.938 176.600 0.148 0.000 1.018 105 K CA -0.395 55.975 56.287 0.139 0.000 0.874 105 K CB 1.719 34.273 32.500 0.090 0.000 1.098 105 K HN 0.838 nan 8.250 nan 0.000 0.458 106 T N -1.328 113.328 114.554 0.170 0.000 2.944 106 T HA 0.221 4.570 4.350 -0.001 0.000 0.284 106 T C 1.145 175.908 174.700 0.106 0.000 1.010 106 T CA -0.839 61.349 62.100 0.146 0.000 1.025 106 T CB 1.791 70.774 68.868 0.190 0.000 1.079 106 T HN 0.559 nan 8.240 nan 0.000 0.516 107 K N 0.385 120.834 120.400 0.082 0.000 2.057 107 K HA -0.053 4.266 4.320 -0.001 0.000 0.207 107 K C 1.786 178.421 176.600 0.058 0.000 1.049 107 K CA 1.313 57.637 56.287 0.062 0.000 0.931 107 K CB 0.003 32.531 32.500 0.046 0.000 0.714 107 K HN 0.784 nan 8.250 nan 0.000 0.440 108 R N -1.571 118.969 120.500 0.067 0.000 2.544 108 R HA 0.195 4.534 4.340 -0.001 0.000 0.426 108 R C 0.246 176.594 176.300 0.080 0.000 0.943 108 R CA -0.262 55.874 56.100 0.061 0.000 1.162 108 R CB 0.427 30.754 30.300 0.045 0.000 1.588 108 R HN -0.121 nan 8.270 nan 0.000 0.563 109 K N 1.067 121.541 120.400 0.123 0.000 2.469 109 K HA 0.266 4.585 4.320 -0.001 0.000 0.204 109 K C 0.118 176.831 176.600 0.189 0.000 1.047 109 K CA 0.344 56.736 56.287 0.176 0.000 1.072 109 K CB 1.761 34.394 32.500 0.222 0.000 0.863 109 K HN 0.404 nan 8.250 nan 0.000 0.530 110 G N 1.770 110.628 108.800 0.097 0.000 2.582 110 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.222 110 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.222 110 G C -1.244 173.618 174.900 -0.065 0.000 1.311 110 G CA -0.837 44.232 45.100 -0.051 0.000 0.915 110 G HN 0.177 nan 8.290 nan 0.000 0.528 111 E N -0.859 119.181 120.200 -0.267 0.000 2.202 111 E HA 0.695 5.044 4.350 -0.001 0.000 0.272 111 E C -1.006 175.320 176.600 -0.457 0.000 0.951 111 E CA -0.465 55.844 56.400 -0.152 0.000 0.813 111 E CB 1.449 31.113 29.700 -0.061 0.000 1.151 111 E HN 0.349 nan 8.360 nan 0.000 0.398 112 F N 0.793 120.820 119.950 0.129 0.000 2.588 112 F HA 0.443 4.970 4.527 -0.001 0.000 0.314 112 F C 0.063 175.988 175.800 0.208 0.000 1.069 112 F CA -0.981 57.138 58.000 0.199 0.000 0.931 112 F CB 1.627 40.761 39.000 0.223 0.000 1.260 112 F HN 0.066 nan 8.300 nan 0.000 0.465 113 K N 1.407 122.048 120.400 0.401 0.000 2.156 113 K HA 0.932 5.251 4.320 -0.001 0.000 0.254 113 K C -1.116 175.708 176.600 0.373 0.000 0.950 113 K CA -0.980 55.486 56.287 0.299 0.000 0.849 113 K CB 2.142 34.745 32.500 0.171 0.000 1.100 113 K HN 0.718 nan 8.250 nan 0.000 0.434 114 A N 1.362 124.388 122.820 0.343 0.000 2.589 114 A HA 0.265 4.584 4.320 -0.001 0.000 0.296 114 A C -0.652 177.171 177.584 0.398 0.000 1.062 114 A CA -0.699 51.563 52.037 0.374 0.000 0.686 114 A CB 1.125 20.345 19.000 0.367 0.000 1.282 114 A HN 0.732 nan 8.150 nan 0.000 0.404 115 D N 0.656 121.269 120.400 0.355 0.000 2.277 115 D HA 0.065 4.705 4.640 -0.001 0.000 0.208 115 D C 0.886 177.560 176.300 0.622 0.000 0.962 115 D CA 2.015 56.244 54.000 0.382 0.000 0.865 115 D CB 0.302 41.266 40.800 0.274 0.000 0.939 115 D HN 0.726 nan 8.370 nan 0.000 0.510 116 S N -1.090 114.917 115.700 0.513 0.000 2.607 116 S HA 0.642 5.111 4.470 -0.001 0.000 0.273 116 S C -0.931 173.748 174.600 0.132 0.000 1.148 116 S CA -0.854 57.583 58.200 0.394 0.000 0.833 116 S CB 2.677 66.149 63.200 0.453 0.000 1.130 116 S HN -0.186 nan 8.310 nan 0.000 0.470 117 V N 1.513 121.367 119.914 -0.101 0.000 2.686 117 V HA 0.533 4.653 4.120 -0.001 0.000 0.306 117 V C -1.051 175.037 176.094 -0.009 0.000 1.065 117 V CA -0.592 61.626 62.300 -0.137 0.000 0.894 117 V CB 1.660 33.241 31.823 -0.403 0.000 1.004 117 V HN 0.918 nan 8.190 nan 0.000 0.424 118 I N 5.377 125.967 120.570 0.033 0.000 2.382 118 I HA 0.431 4.600 4.170 -0.001 0.000 0.286 118 I C -0.629 175.490 176.117 0.003 0.000 1.002 118 I CA -0.456 60.886 61.300 0.071 0.000 1.135 118 I CB 1.628 39.667 38.000 0.065 0.000 1.288 118 I HN 0.342 nan 8.210 nan 0.000 0.448 119 L N 6.148 127.374 121.223 0.004 0.000 2.260 119 L HA 0.474 4.813 4.340 -0.001 0.000 0.289 119 L C 0.829 177.679 176.870 -0.033 0.000 1.057 119 L CA -0.163 54.667 54.840 -0.018 0.000 0.811 119 L CB 1.021 43.090 42.059 0.017 0.000 1.184 119 L HN 0.790 nan 8.230 nan 0.000 0.429 120 G N 3.876 112.634 108.800 -0.070 0.000 4.828 120 G HA2 0.255 4.215 3.960 -0.001 0.000 0.294 120 G HA3 0.255 4.215 3.960 -0.001 0.000 0.294 120 G C 0.811 175.651 174.900 -0.101 0.000 1.288 120 G CA -0.253 44.806 45.100 -0.069 0.000 0.987 120 G HN 0.775 nan 8.290 nan 0.000 0.587 121 I N -1.892 118.601 120.570 -0.129 0.000 3.564 121 I HA 0.343 4.512 4.170 -0.001 0.000 0.294 121 I C 1.275 177.311 176.117 -0.135 0.000 1.289 121 I CA 0.285 61.475 61.300 -0.185 0.000 1.325 121 I CB -0.381 37.419 38.000 -0.334 0.000 1.039 121 I HN 0.301 nan 8.210 nan 0.000 0.474 122 G N 1.986 110.739 108.800 -0.079 0.000 2.578 122 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.275 122 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.275 122 G C -0.107 174.762 174.900 -0.052 0.000 1.271 122 G CA 0.941 46.014 45.100 -0.046 0.000 0.941 122 G HN 1.079 nan 8.290 nan 0.000 0.564 123 V N -3.825 116.076 119.914 -0.022 0.000 3.130 123 V HA 0.899 5.018 4.120 -0.001 0.000 0.310 123 V C -0.321 175.824 176.094 0.085 0.000 1.158 123 V CA -1.070 61.234 62.300 0.007 0.000 1.029 123 V CB 1.994 33.841 31.823 0.040 0.000 1.057 123 V HN 0.948 nan 8.190 nan 0.000 0.436 124 K N 1.553 122.012 120.400 0.097 0.000 2.235 124 K HA 0.529 4.849 4.320 -0.001 0.000 0.266 124 K C -0.347 176.335 176.600 0.135 0.000 0.980 124 K CA -0.656 55.682 56.287 0.085 0.000 0.849 124 K CB 2.188 34.693 32.500 0.007 0.000 1.098 124 K HN 0.757 nan 8.250 nan 0.000 0.445 125 R N 2.602 123.147 120.500 0.075 0.000 2.570 125 R HA 0.011 4.351 4.340 -0.001 0.000 0.277 125 R C -0.425 175.720 176.300 -0.258 0.000 1.039 125 R CA 0.051 56.001 56.100 -0.250 0.000 1.065 125 R CB 0.497 30.605 30.300 -0.319 0.000 0.964 125 R HN 0.495 nan 8.270 nan 0.000 0.428 126 R N 3.856 124.156 120.500 -0.333 0.000 2.316 126 R HA 0.048 4.388 4.340 -0.001 0.000 0.314 126 R C -0.103 176.101 176.300 -0.160 0.000 1.069 126 R CA 0.065 56.058 56.100 -0.177 0.000 0.959 126 R CB 0.740 30.958 30.300 -0.137 0.000 0.987 126 R HN 0.474 nan 8.270 nan 0.000 0.446 127 K N 2.293 122.629 120.400 -0.107 0.000 2.295 127 K HA -0.018 4.301 4.320 -0.001 0.000 0.270 127 K C 0.800 177.384 176.600 -0.027 0.000 1.011 127 K CA -0.342 55.900 56.287 -0.075 0.000 0.953 127 K CB 0.776 33.241 32.500 -0.058 0.000 0.956 127 K HN 0.289 nan 8.250 nan 0.000 0.477 128 L N 1.679 122.911 121.223 0.015 0.000 2.262 128 L HA 0.216 4.555 4.340 -0.001 0.000 0.197 128 L C 0.510 177.393 176.870 0.022 0.000 1.073 128 L CA 1.718 56.575 54.840 0.029 0.000 0.800 128 L CB -0.316 41.781 42.059 0.063 0.000 0.987 128 L HN 0.961 nan 8.230 nan 0.000 0.470 129 G N 0.838 109.657 108.800 0.031 0.000 2.473 129 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.289 129 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.289 129 G C -0.274 174.639 174.900 0.022 0.000 1.084 129 G CA 0.271 45.384 45.100 0.022 0.000 1.215 129 G HN 0.987 nan 8.290 nan 0.000 0.527 130 V N -1.504 118.429 119.914 0.032 0.000 2.823 130 V HA 0.898 5.017 4.120 -0.001 0.000 0.312 130 V C -2.068 174.048 176.094 0.037 0.000 1.072 130 V CA -3.131 59.186 62.300 0.028 0.000 0.937 130 V CB 2.152 33.991 31.823 0.027 0.000 1.013 130 V HN 0.177 nan 8.190 nan 0.000 0.430 131 P HA 0.294 nan 4.420 nan 0.000 0.260 131 P C 1.066 178.410 177.300 0.075 0.000 1.172 131 P CA 2.025 65.148 63.100 0.039 0.000 0.760 131 P CB 0.532 32.251 31.700 0.032 0.000 0.773 132 G N 2.792 111.635 108.800 0.072 0.000 2.254 132 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.225 132 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.225 132 G C 1.209 176.206 174.900 0.162 0.000 1.003 132 G CA 0.396 45.589 45.100 0.155 0.000 0.622 132 G HN 0.548 nan 8.290 nan 0.000 0.507 133 E N 0.273 120.538 120.200 0.107 0.000 2.130 133 E HA -0.182 4.168 4.350 -0.001 0.000 0.196 133 E C 2.214 178.864 176.600 0.083 0.000 0.998 133 E CA 1.962 58.423 56.400 0.102 0.000 0.806 133 E CB -0.132 29.624 29.700 0.094 0.000 0.738 133 E HN 0.703 nan 8.360 nan 0.000 0.459 134 Q N -0.263 119.555 119.800 0.030 0.000 2.123 134 Q HA -0.107 4.233 4.340 -0.001 0.000 0.196 134 Q C 2.020 177.973 176.000 -0.079 0.000 0.958 134 Q CA 0.968 56.768 55.803 -0.005 0.000 0.841 134 Q CB 0.090 28.815 28.738 -0.021 0.000 0.915 134 Q HN 0.304 nan 8.270 nan 0.000 0.455 135 E N -0.439 119.653 120.200 -0.179 0.000 2.160 135 E HA -0.172 4.177 4.350 -0.001 0.000 0.195 135 E C 0.163 176.392 176.600 -0.619 0.000 0.991 135 E CA 0.858 56.987 56.400 -0.450 0.000 0.810 135 E CB 0.187 29.483 29.700 -0.672 0.000 0.742 135 E HN 0.254 nan 8.360 nan 0.000 0.466 136 F N 0.090 120.034 119.950 -0.010 0.000 2.708 136 F HA 0.390 4.916 4.527 -0.001 0.000 0.300 136 F C 0.333 176.118 175.800 -0.025 0.000 1.118 136 F CA -0.386 57.602 58.000 -0.020 0.000 1.307 136 F CB 0.313 39.295 39.000 -0.031 0.000 0.986 136 F HN -0.079 nan 8.300 nan 0.000 0.522 137 A N 0.180 123.051 122.820 0.086 0.000 2.546 137 A HA 0.406 4.726 4.320 -0.001 0.000 0.243 137 A C 1.664 179.288 177.584 0.066 0.000 1.063 137 A CA 0.765 52.849 52.037 0.078 0.000 0.757 137 A CB -0.569 18.474 19.000 0.071 0.000 0.991 137 A HN 1.042 nan 8.150 nan 0.000 0.503 138 G N 2.124 110.956 108.800 0.053 0.000 2.186 138 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.266 138 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.266 138 G C 0.716 175.649 174.900 0.055 0.000 0.982 138 G CA 1.020 46.146 45.100 0.043 0.000 0.670 138 G HN 0.893 nan 8.290 nan 0.000 0.533 139 R N -0.469 120.085 120.500 0.091 0.000 2.633 139 R HA 0.463 4.803 4.340 -0.001 0.000 0.348 139 R C 1.584 177.942 176.300 0.096 0.000 1.100 139 R CA 0.579 56.760 56.100 0.135 0.000 1.068 139 R CB 0.394 30.860 30.300 0.278 0.000 1.351 139 R HN 1.032 nan 8.270 nan 0.000 0.575 140 G N 0.557 109.386 108.800 0.049 0.000 2.227 140 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.168 140 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.168 140 G C -0.025 174.782 174.900 -0.154 0.000 1.006 140 G CA -0.760 44.358 45.100 0.030 0.000 0.684 140 G HN 0.163 nan 8.290 nan 0.000 0.489 141 I N 1.822 122.280 120.570 -0.187 0.000 2.404 141 I HA 0.647 4.816 4.170 -0.001 0.000 0.293 141 I C 0.120 175.941 176.117 -0.493 0.000 0.992 141 I CA -0.749 60.327 61.300 -0.373 0.000 1.149 141 I CB 1.916 39.756 38.000 -0.266 0.000 1.315 141 I HN 0.131 nan 8.210 nan 0.000 0.446 142 S N 4.247 119.487 115.700 -0.765 0.000 2.599 142 S HA 0.525 4.995 4.470 -0.001 0.000 0.294 142 S C -0.571 173.661 174.600 -0.614 0.000 1.094 142 S CA -0.352 57.482 58.200 -0.610 0.000 0.931 142 S CB 1.114 63.898 63.200 -0.695 0.000 1.093 142 S HN 0.464 nan 8.310 nan 0.000 0.488 143 Y N 1.096 121.386 120.300 -0.016 0.000 2.584 143 Y HA 0.428 4.977 4.550 -0.001 0.000 0.254 143 Y C 0.551 176.541 175.900 0.149 0.000 1.177 143 Y CA -0.538 57.595 58.100 0.054 0.000 1.216 143 Y CB 0.845 39.334 38.460 0.048 0.000 1.172 143 Y HN 0.608 nan 8.280 nan 0.000 0.529 144 C N -0.137 119.324 119.300 0.268 0.000 2.919 144 C HA 0.402 4.862 4.460 -0.001 0.000 0.337 144 C C 1.346 176.492 174.990 0.261 0.000 1.039 144 C CA -0.352 58.814 59.018 0.246 0.000 1.373 144 C CB -0.617 27.232 27.740 0.183 0.000 1.843 144 C HN 0.461 nan 8.230 nan 0.000 0.493 145 S N 2.263 118.075 115.700 0.186 0.000 2.353 145 S HA -0.194 4.276 4.470 -0.001 0.000 0.222 145 S C 2.054 176.598 174.600 -0.094 0.000 1.035 145 S CA 2.137 60.277 58.200 -0.101 0.000 1.025 145 S CB -0.254 62.803 63.200 -0.238 0.000 0.902 145 S HN 1.283 nan 8.310 nan 0.000 0.440 146 V N 0.345 120.236 119.914 -0.038 0.000 2.407 146 V HA -0.180 3.940 4.120 -0.001 0.000 0.248 146 V C 2.124 178.209 176.094 -0.015 0.000 1.055 146 V CA 1.723 64.005 62.300 -0.031 0.000 1.049 146 V CB -1.682 30.128 31.823 -0.022 0.000 0.662 146 V HN 0.601 nan 8.190 nan 0.000 0.455 147 C N 1.007 120.318 119.300 0.018 0.000 2.453 147 C HA -0.036 4.424 4.460 -0.001 0.000 0.277 147 C C 2.313 177.335 174.990 0.053 0.000 1.262 147 C CA 1.089 60.125 59.018 0.030 0.000 1.718 147 C CB -1.148 26.624 27.740 0.054 0.000 2.031 147 C HN 0.624 nan 8.230 nan 0.000 0.480 148 D N 0.610 121.091 120.400 0.135 0.000 2.360 148 D HA 0.170 4.810 4.640 -0.001 0.000 0.210 148 D C 2.073 178.500 176.300 0.212 0.000 1.047 148 D CA 0.763 54.900 54.000 0.227 0.000 0.854 148 D CB -0.304 40.727 40.800 0.386 0.000 0.936 148 D HN 0.428 nan 8.370 nan 0.000 0.514 149 A N 2.076 124.879 122.820 -0.027 0.000 1.927 149 A HA -0.165 4.154 4.320 -0.001 0.000 0.220 149 A C -0.270 177.015 177.584 -0.498 0.000 1.185 149 A CA 1.409 53.315 52.037 -0.217 0.000 0.639 149 A CB -1.454 17.389 19.000 -0.263 0.000 0.820 149 A HN 0.174 nan 8.150 nan 0.000 0.451 150 P HA -0.067 nan 4.420 nan 0.000 0.225 150 P C 0.958 178.107 177.300 -0.253 0.000 1.148 150 P CA 0.694 63.327 63.100 -0.780 0.000 0.779 150 P CB -0.076 31.366 31.700 -0.432 0.000 0.780 151 L N -3.232 117.948 121.223 -0.072 0.000 2.599 151 L HA 0.086 4.426 4.340 -0.001 0.000 0.230 151 L C 0.682 177.375 176.870 -0.295 0.000 1.141 151 L CA 0.533 55.305 54.840 -0.114 0.000 0.877 151 L CB -0.369 41.648 42.059 -0.071 0.000 1.009 151 L HN -0.060 nan 8.230 nan 0.000 0.447 152 F N 0.041 119.983 119.950 -0.014 0.000 2.850 152 F HA 0.234 4.760 4.527 -0.001 0.000 0.329 152 F C 0.714 176.557 175.800 0.073 0.000 1.182 152 F CA -0.927 57.106 58.000 0.055 0.000 1.270 152 F CB 0.101 39.181 39.000 0.133 0.000 0.979 152 F HN -0.173 nan 8.300 nan 0.000 0.506 153 K N 1.152 121.648 120.400 0.160 0.000 2.489 153 K HA -0.032 4.287 4.320 -0.001 0.000 0.278 153 K C 0.494 177.168 176.600 0.124 0.000 1.000 153 K CA 0.208 56.614 56.287 0.198 0.000 1.012 153 K CB 0.015 32.622 32.500 0.178 0.000 0.903 153 K HN 0.174 nan 8.250 nan 0.000 0.485 154 N N 1.891 120.661 118.700 0.116 0.000 2.721 154 N HA -0.203 4.536 4.740 -0.001 0.000 0.249 154 N C -0.862 174.698 175.510 0.083 0.000 1.072 154 N CA 1.110 54.205 53.050 0.076 0.000 0.710 154 N CB -0.568 37.947 38.487 0.046 0.000 0.993 154 N HN 0.520 nan 8.380 nan 0.000 0.547 155 R N -0.576 120.004 120.500 0.134 0.000 2.888 155 R HA 0.613 4.952 4.340 -0.001 0.000 0.266 155 R C -0.116 176.282 176.300 0.164 0.000 1.020 155 R CA -0.808 55.392 56.100 0.166 0.000 0.963 155 R CB 1.522 31.990 30.300 0.279 0.000 1.197 155 R HN -0.109 nan 8.270 nan 0.000 0.481 156 V N 2.162 122.168 119.914 0.154 0.000 2.481 156 V HA 0.459 4.579 4.120 -0.001 0.000 0.286 156 V C 0.224 176.417 176.094 0.165 0.000 1.042 156 V CA -0.534 61.840 62.300 0.122 0.000 0.928 156 V CB 1.533 33.430 31.823 0.123 0.000 0.986 156 V HN 0.617 nan 8.190 nan 0.000 0.462 157 V N 1.772 121.766 119.914 0.133 0.000 3.160 157 V HA 1.072 5.191 4.120 -0.001 0.000 0.310 157 V C -0.374 175.840 176.094 0.200 0.000 1.181 157 V CA -0.880 61.512 62.300 0.154 0.000 1.047 157 V CB 1.932 33.831 31.823 0.126 0.000 1.068 157 V HN 1.114 nan 8.190 nan 0.000 0.441 158 A N 1.072 124.017 122.820 0.208 0.000 2.401 158 A HA 0.940 5.259 4.320 -0.001 0.000 0.310 158 A C -1.022 176.674 177.584 0.186 0.000 1.075 158 A CA -0.757 51.414 52.037 0.224 0.000 0.746 158 A CB 2.028 21.133 19.000 0.176 0.000 1.277 158 A HN 1.459 nan 8.150 nan 0.000 0.425 159 V N 2.614 122.621 119.914 0.155 0.000 2.540 159 V HA 0.425 4.545 4.120 -0.001 0.000 0.302 159 V C -0.614 175.551 176.094 0.119 0.000 1.035 159 V CA -0.222 62.156 62.300 0.129 0.000 0.873 159 V CB 1.589 33.446 31.823 0.057 0.000 0.992 159 V HN 0.728 nan 8.190 nan 0.000 0.428 160 I N 4.203 124.835 120.570 0.103 0.000 2.339 160 I HA 0.857 5.026 4.170 -0.001 0.000 0.290 160 I C 0.613 176.792 176.117 0.103 0.000 0.994 160 I CA -0.041 61.319 61.300 0.100 0.000 1.191 160 I CB 1.485 39.528 38.000 0.071 0.000 1.343 160 I HN 0.849 nan 8.210 nan 0.000 0.458 161 G N 3.399 112.281 108.800 0.137 0.000 2.347 161 G HA2 0.302 4.262 3.960 -0.001 0.000 0.321 161 G HA3 0.302 4.262 3.960 -0.001 0.000 0.321 161 G C -0.243 174.669 174.900 0.020 0.000 1.412 161 G CA -0.256 44.915 45.100 0.118 0.000 0.990 161 G HN 0.797 nan 8.290 nan 0.000 0.637 162 G N -0.966 107.745 108.800 -0.149 0.000 3.829 162 G HA2 0.662 4.622 3.960 -0.001 0.000 0.279 162 G HA3 0.662 4.622 3.960 -0.001 0.000 0.279 162 G C 0.624 175.462 174.900 -0.103 0.000 1.008 162 G CA 1.200 46.037 45.100 -0.438 0.000 0.840 162 G HN 1.379 nan 8.290 nan 0.000 0.474 163 G N -0.064 108.715 108.800 -0.035 0.000 2.671 163 G HA2 0.416 4.376 3.960 -0.001 0.000 0.275 163 G HA3 0.416 4.376 3.960 -0.001 0.000 0.275 163 G C 0.304 175.194 174.900 -0.017 0.000 1.368 163 G CA -0.139 44.969 45.100 0.014 0.000 1.044 163 G HN -0.088 nan 8.290 nan 0.000 0.543 164 D N -0.294 120.114 120.400 0.013 0.000 2.116 164 D HA -0.107 4.533 4.640 -0.001 0.000 0.193 164 D C 2.766 178.977 176.300 -0.148 0.000 0.998 164 D CA 1.669 55.628 54.000 -0.068 0.000 0.836 164 D CB -0.148 40.666 40.800 0.022 0.000 0.951 164 D HN 0.212 nan 8.370 nan 0.000 0.449 165 S N 0.098 115.779 115.700 -0.033 0.000 2.359 165 S HA -0.171 4.298 4.470 -0.001 0.000 0.224 165 S C 2.063 176.638 174.600 -0.041 0.000 1.035 165 S CA 1.269 59.466 58.200 -0.006 0.000 1.018 165 S CB -0.303 62.963 63.200 0.109 0.000 0.876 165 S HN 0.394 nan 8.310 nan 0.000 0.448 166 A N 1.453 124.252 122.820 -0.034 0.000 1.898 166 A HA 0.030 4.349 4.320 -0.001 0.000 0.216 166 A C 2.051 179.573 177.584 -0.102 0.000 1.181 166 A CA 0.988 53.000 52.037 -0.041 0.000 0.620 166 A CB -0.572 18.418 19.000 -0.017 0.000 0.819 166 A HN 0.370 nan 8.150 nan 0.000 0.442 167 L N -0.193 120.933 121.223 -0.162 0.000 2.056 167 L HA -0.123 4.217 4.340 -0.001 0.000 0.207 167 L C 2.416 179.152 176.870 -0.224 0.000 1.078 167 L CA 1.867 56.585 54.840 -0.204 0.000 0.749 167 L CB -1.528 40.392 42.059 -0.232 0.000 0.901 167 L HN 0.529 nan 8.230 nan 0.000 0.433 168 E N -0.465 119.538 120.200 -0.328 0.000 2.106 168 E HA -0.156 4.194 4.350 -0.001 0.000 0.192 168 E C 2.103 178.598 176.600 -0.176 0.000 0.984 168 E CA 0.961 57.170 56.400 -0.318 0.000 0.806 168 E CB -0.128 29.342 29.700 -0.383 0.000 0.750 168 E HN 0.543 nan 8.360 nan 0.000 0.458 169 G N 1.114 109.823 108.800 -0.153 0.000 2.418 169 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.217 169 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.217 169 G C 1.660 176.451 174.900 -0.182 0.000 1.158 169 G CA 0.827 45.831 45.100 -0.159 0.000 0.771 169 G HN 0.341 nan 8.290 nan 0.000 0.545 170 A N 0.623 123.364 122.820 -0.133 0.000 2.015 170 A HA 0.037 4.356 4.320 -0.001 0.000 0.219 170 A C 2.146 179.682 177.584 -0.079 0.000 1.163 170 A CA 2.172 54.152 52.037 -0.095 0.000 0.646 170 A CB -0.291 18.690 19.000 -0.031 0.000 0.806 170 A HN 0.421 nan 8.150 nan 0.000 0.448 171 E N 0.354 120.506 120.200 -0.079 0.000 2.046 171 E HA -0.119 4.231 4.350 -0.001 0.000 0.190 171 E C 1.754 178.327 176.600 -0.045 0.000 0.982 171 E CA 1.437 57.806 56.400 -0.053 0.000 0.800 171 E CB -0.412 29.259 29.700 -0.049 0.000 0.756 171 E HN 0.553 nan 8.360 nan 0.000 0.449 172 I N -0.177 120.366 120.570 -0.045 0.000 2.353 172 I HA -0.167 4.002 4.170 -0.001 0.000 0.248 172 I C 1.964 178.112 176.117 0.053 0.000 1.119 172 I CA 0.798 62.106 61.300 0.014 0.000 1.417 172 I CB 0.041 38.062 38.000 0.035 0.000 1.078 172 I HN 0.188 nan 8.210 nan 0.000 0.421 173 L N 0.526 121.713 121.223 -0.060 0.000 2.141 173 L HA -0.186 4.153 4.340 -0.001 0.000 0.209 173 L C 2.773 179.633 176.870 -0.017 0.000 1.094 173 L CA 1.466 56.257 54.840 -0.081 0.000 0.763 173 L CB -0.547 41.329 42.059 -0.305 0.000 0.908 173 L HN 0.386 nan 8.230 nan 0.000 0.437 174 S N -1.595 114.079 115.700 -0.043 0.000 2.419 174 S HA -0.155 4.315 4.470 -0.001 0.000 0.233 174 S C 2.042 176.616 174.600 -0.044 0.000 1.016 174 S CA 1.421 59.593 58.200 -0.046 0.000 0.974 174 S CB -0.265 62.902 63.200 -0.055 0.000 0.786 174 S HN 0.340 nan 8.310 nan 0.000 0.492 175 S N 0.371 116.039 115.700 -0.053 0.000 2.387 175 S HA 0.121 4.590 4.470 -0.001 0.000 0.226 175 S C 1.482 175.975 174.600 -0.179 0.000 1.026 175 S CA 0.976 59.094 58.200 -0.136 0.000 0.972 175 S CB -0.461 62.611 63.200 -0.213 0.000 0.814 175 S HN 0.677 nan 8.310 nan 0.000 0.477 176 Y N 1.850 122.135 120.300 -0.024 0.000 2.231 176 Y HA 0.217 4.766 4.550 -0.001 0.000 0.294 176 Y C 1.705 177.616 175.900 0.018 0.000 1.120 176 Y CA 0.295 58.397 58.100 0.003 0.000 1.141 176 Y CB -0.346 38.128 38.460 0.023 0.000 1.022 176 Y HN 0.087 nan 8.280 nan 0.000 0.523 177 S N -0.495 115.315 115.700 0.182 0.000 2.645 177 S HA 0.052 4.522 4.470 -0.001 0.000 0.266 177 S C 1.329 175.961 174.600 0.053 0.000 1.258 177 S CA -0.021 58.255 58.200 0.125 0.000 0.990 177 S CB 1.248 64.510 63.200 0.104 0.000 0.967 177 S HN 0.225 nan 8.310 nan 0.000 0.556 178 T N 1.396 115.979 114.554 0.048 0.000 2.668 178 T HA 0.005 4.354 4.350 -0.001 0.000 0.262 178 T C 0.771 175.452 174.700 -0.033 0.000 1.045 178 T CA 1.178 63.284 62.100 0.010 0.000 1.152 178 T CB -0.088 68.792 68.868 0.020 0.000 0.864 178 T HN 0.453 nan 8.240 nan 0.000 0.419 179 K N 0.222 120.590 120.400 -0.054 0.000 2.556 179 K HA 0.507 4.827 4.320 -0.001 0.000 0.274 179 K C -2.331 174.173 176.600 -0.161 0.000 0.966 179 K CA -0.534 55.671 56.287 -0.137 0.000 0.865 179 K CB 2.297 34.672 32.500 -0.209 0.000 1.444 179 K HN -0.031 nan 8.250 nan 0.000 0.433 180 V N 2.728 122.518 119.914 -0.207 0.000 2.588 180 V HA 0.414 4.534 4.120 -0.001 0.000 0.304 180 V C -1.427 174.557 176.094 -0.184 0.000 1.042 180 V CA -0.844 61.370 62.300 -0.143 0.000 0.877 180 V CB 1.413 33.197 31.823 -0.066 0.000 0.996 180 V HN 0.626 nan 8.190 nan 0.000 0.425 181 Y N 4.403 124.741 120.300 0.063 0.000 2.385 181 Y HA 0.547 5.096 4.550 -0.001 0.000 0.341 181 Y C -0.068 175.904 175.900 0.120 0.000 0.965 181 Y CA -0.726 57.430 58.100 0.093 0.000 1.180 181 Y CB 1.557 40.060 38.460 0.072 0.000 1.139 181 Y HN 0.517 nan 8.280 nan 0.000 0.502 182 L N 6.240 127.658 121.223 0.324 0.000 2.259 182 L HA 0.481 4.820 4.340 -0.001 0.000 0.288 182 L C -0.815 176.218 176.870 0.272 0.000 1.051 182 L CA -0.284 54.720 54.840 0.274 0.000 0.824 182 L CB -0.241 42.008 42.059 0.318 0.000 1.206 182 L HN 0.470 nan 8.230 nan 0.000 0.429 183 I N 5.318 126.015 120.570 0.212 0.000 2.312 183 I HA 0.273 4.443 4.170 -0.001 0.000 0.290 183 I C -0.736 175.501 176.117 0.198 0.000 1.008 183 I CA -0.535 60.870 61.300 0.174 0.000 1.226 183 I CB 0.764 38.833 38.000 0.114 0.000 1.371 183 I HN 0.615 nan 8.210 nan 0.000 0.468 184 H N 5.885 124.975 119.070 0.032 0.000 2.717 184 H HA 0.394 4.950 4.556 -0.001 0.000 0.366 184 H C 0.562 175.852 175.328 -0.064 0.000 1.132 184 H CA -1.171 54.865 56.048 -0.019 0.000 1.180 184 H CB 1.538 31.262 29.762 -0.064 0.000 1.678 184 H HN 0.551 nan 8.280 nan 0.000 0.537 185 R N 2.525 122.689 120.500 -0.559 0.000 2.236 185 R HA 0.176 4.516 4.340 -0.001 0.000 0.208 185 R C -0.084 175.879 176.300 -0.561 0.000 1.036 185 R CA 0.226 56.061 56.100 -0.442 0.000 1.001 185 R CB 0.267 30.410 30.300 -0.263 0.000 0.896 185 R HN 0.198 nan 8.270 nan 0.000 0.464 186 R N 0.883 120.742 120.500 -1.067 0.000 2.700 186 R HA 0.099 4.438 4.340 -0.001 0.000 0.253 186 R C 0.038 176.108 176.300 -0.382 0.000 1.091 186 R CA -0.650 55.118 56.100 -0.555 0.000 1.104 186 R CB 0.446 30.549 30.300 -0.328 0.000 1.202 186 R HN -0.002 nan 8.270 nan 0.000 0.532 187 D N -0.386 119.875 120.400 -0.232 0.000 2.354 187 D HA -0.026 4.613 4.640 -0.001 0.000 0.209 187 D C -0.136 176.019 176.300 -0.241 0.000 1.015 187 D CA 0.517 54.404 54.000 -0.189 0.000 0.867 187 D CB 0.571 41.307 40.800 -0.106 0.000 0.933 187 D HN 0.586 nan 8.370 nan 0.000 0.520 188 T N -3.587 110.818 114.554 -0.249 0.000 2.888 188 T HA 0.608 4.958 4.350 -0.001 0.000 0.288 188 T C -0.457 174.016 174.700 -0.378 0.000 1.063 188 T CA -0.911 61.037 62.100 -0.253 0.000 1.010 188 T CB 1.187 70.020 68.868 -0.058 0.000 1.214 188 T HN -0.144 nan 8.240 nan 0.000 0.533 189 F N 0.211 120.165 119.950 0.008 0.000 2.522 189 F HA 0.613 5.140 4.527 -0.001 0.000 0.324 189 F C 1.367 177.146 175.800 -0.036 0.000 1.077 189 F CA -1.243 56.704 58.000 -0.089 0.000 0.944 189 F CB 2.329 41.241 39.000 -0.147 0.000 1.175 189 F HN 0.689 nan 8.300 nan 0.000 0.468 190 K N 1.455 121.947 120.400 0.153 0.000 2.404 190 K HA 0.428 4.748 4.320 -0.001 0.000 0.194 190 K C 0.413 177.079 176.600 0.110 0.000 1.023 190 K CA 0.095 56.450 56.287 0.112 0.000 1.094 190 K CB 0.186 32.741 32.500 0.092 0.000 0.841 190 K HN 0.717 nan 8.250 nan 0.000 0.523 191 A N 1.180 124.070 122.820 0.118 0.000 2.313 191 A HA 0.167 4.487 4.320 -0.001 0.000 0.261 191 A C -0.446 177.218 177.584 0.133 0.000 1.090 191 A CA -0.386 51.723 52.037 0.120 0.000 0.807 191 A CB 0.283 19.317 19.000 0.056 0.000 1.055 191 A HN 0.376 nan 8.150 nan 0.000 0.492 192 Q N 0.568 120.478 119.800 0.183 0.000 2.349 192 Q HA 0.040 4.380 4.340 -0.001 0.000 0.287 192 Q C -1.608 174.389 176.000 -0.006 0.000 1.044 192 Q CA -1.146 54.681 55.803 0.040 0.000 0.918 192 Q CB 0.061 28.723 28.738 -0.128 0.000 1.242 192 Q HN 0.461 nan 8.270 nan 0.000 0.405 193 P HA -0.201 nan 4.420 nan 0.000 0.216 193 P C 1.146 178.412 177.300 -0.057 0.000 1.150 193 P CA 0.936 64.026 63.100 -0.016 0.000 0.837 193 P CB 0.089 31.783 31.700 -0.010 0.000 0.786 194 I N -1.893 118.587 120.570 -0.150 0.000 2.264 194 I HA -0.261 3.908 4.170 -0.001 0.000 0.248 194 I C 1.807 177.838 176.117 -0.144 0.000 1.111 194 I CA 1.689 62.878 61.300 -0.185 0.000 1.382 194 I CB -0.781 37.041 38.000 -0.296 0.000 1.060 194 I HN -0.105 nan 8.210 nan 0.000 0.418 195 Y N -0.136 120.140 120.300 -0.041 0.000 2.242 195 Y HA -0.126 4.424 4.550 -0.001 0.000 0.291 195 Y C 2.611 178.456 175.900 -0.093 0.000 1.137 195 Y CA 1.418 59.479 58.100 -0.064 0.000 1.181 195 Y CB -1.259 37.155 38.460 -0.077 0.000 0.989 195 Y HN 0.017 nan 8.280 nan 0.000 0.527 196 V N 0.036 119.970 119.914 0.033 0.000 2.261 196 V HA -0.232 3.888 4.120 -0.001 0.000 0.246 196 V C 2.231 178.352 176.094 0.044 0.000 1.047 196 V CA 2.007 64.270 62.300 -0.062 0.000 1.015 196 V CB -0.472 31.309 31.823 -0.070 0.000 0.642 196 V HN 0.282 nan 8.190 nan 0.000 0.446 197 E N 0.124 120.349 120.200 0.042 0.000 2.153 197 E HA -0.150 4.200 4.350 -0.001 0.000 0.194 197 E C 2.285 178.904 176.600 0.032 0.000 0.988 197 E CA 1.661 58.087 56.400 0.043 0.000 0.811 197 E CB -0.697 29.016 29.700 0.021 0.000 0.746 197 E HN 0.614 nan 8.360 nan 0.000 0.466 198 T N 1.070 115.645 114.554 0.035 0.000 2.737 198 T HA -0.076 4.274 4.350 -0.001 0.000 0.265 198 T C 2.176 176.892 174.700 0.026 0.000 1.038 198 T CA 1.230 63.349 62.100 0.032 0.000 1.144 198 T CB -0.247 68.660 68.868 0.065 0.000 0.866 198 T HN -0.022 nan 8.240 nan 0.000 0.434 199 V N 1.436 121.378 119.914 0.047 0.000 2.358 199 V HA -0.134 3.985 4.120 -0.001 0.000 0.246 199 V C 2.494 178.590 176.094 0.002 0.000 1.047 199 V CA 1.488 63.815 62.300 0.046 0.000 1.035 199 V CB -0.517 31.363 31.823 0.094 0.000 0.658 199 V HN 0.410 nan 8.190 nan 0.000 0.452 200 K N 0.096 120.523 120.400 0.045 0.000 2.160 200 K HA -0.210 4.109 4.320 -0.001 0.000 0.206 200 K C 1.895 178.423 176.600 -0.121 0.000 1.047 200 K CA 1.438 57.677 56.287 -0.079 0.000 0.930 200 K CB -0.075 32.466 32.500 0.069 0.000 0.720 200 K HN 0.402 nan 8.250 nan 0.000 0.450 201 K N 0.258 120.621 120.400 -0.062 0.000 2.444 201 K HA 0.037 4.357 4.320 -0.001 0.000 0.193 201 K C -0.303 176.253 176.600 -0.074 0.000 1.024 201 K CA 0.188 56.438 56.287 -0.061 0.000 1.077 201 K CB 0.442 32.922 32.500 -0.034 0.000 0.833 201 K HN -0.093 nan 8.250 nan 0.000 0.517 202 K N 1.813 122.159 120.400 -0.091 0.000 2.285 202 K HA 0.087 4.406 4.320 -0.001 0.000 0.286 202 K C -1.818 174.713 176.600 -0.115 0.000 1.072 202 K CA -1.759 54.475 56.287 -0.088 0.000 0.913 202 K CB 1.081 33.535 32.500 -0.077 0.000 1.067 202 K HN -0.081 nan 8.250 nan 0.000 0.479 203 P HA -0.136 nan 4.420 nan 0.000 0.222 203 P C 0.281 177.516 177.300 -0.108 0.000 1.147 203 P CA 1.121 64.162 63.100 -0.098 0.000 0.790 203 P CB 0.264 31.920 31.700 -0.072 0.000 0.780 204 N N -0.207 118.430 118.700 -0.105 0.000 2.320 204 N HA 0.089 4.828 4.740 -0.001 0.000 0.237 204 N C -0.609 174.816 175.510 -0.142 0.000 1.129 204 N CA -0.394 52.586 53.050 -0.117 0.000 0.854 204 N CB -0.133 38.298 38.487 -0.094 0.000 1.083 204 N HN -0.064 nan 8.380 nan 0.000 0.504 205 V N 0.423 120.247 119.914 -0.150 0.000 2.378 205 V HA 0.296 4.415 4.120 -0.001 0.000 0.288 205 V C -0.327 175.662 176.094 -0.174 0.000 1.016 205 V CA -0.811 61.408 62.300 -0.135 0.000 0.840 205 V CB 1.797 33.566 31.823 -0.089 0.000 0.994 205 V HN 0.215 nan 8.190 nan 0.000 0.431 206 E N 4.115 124.260 120.200 -0.091 0.000 2.113 206 E HA 0.455 4.805 4.350 -0.001 0.000 0.273 206 E C -1.165 175.596 176.600 0.269 0.000 0.924 206 E CA -0.688 55.714 56.400 0.003 0.000 0.764 206 E CB 0.813 30.520 29.700 0.013 0.000 1.104 206 E HN 0.460 nan 8.360 nan 0.000 0.406 207 F N 2.944 122.970 119.950 0.127 0.000 2.484 207 F HA 0.150 4.677 4.527 -0.001 0.000 0.360 207 F C 0.457 176.360 175.800 0.171 0.000 1.101 207 F CA -0.816 57.292 58.000 0.180 0.000 1.251 207 F CB 1.060 40.185 39.000 0.209 0.000 1.132 207 F HN 0.152 nan 8.300 nan 0.000 0.570 208 V N 6.021 126.147 119.914 0.353 0.000 2.315 208 V HA 0.258 4.378 4.120 -0.001 0.000 0.265 208 V C 0.104 176.283 176.094 0.140 0.000 1.019 208 V CA -0.481 61.946 62.300 0.211 0.000 0.824 208 V CB 0.342 32.270 31.823 0.175 0.000 1.072 208 V HN 0.523 nan 8.190 nan 0.000 0.448 209 L N 2.077 123.364 121.223 0.106 0.000 2.469 209 L HA 0.540 4.879 4.340 -0.001 0.000 0.253 209 L C 1.116 177.957 176.870 -0.047 0.000 1.143 209 L CA -0.715 54.126 54.840 0.002 0.000 0.804 209 L CB 0.306 42.343 42.059 -0.036 0.000 1.214 209 L HN 0.534 nan 8.230 nan 0.000 0.476 210 N N -0.240 118.381 118.700 -0.132 0.000 2.678 210 N HA -0.174 4.566 4.740 -0.001 0.000 0.249 210 N C -0.613 174.842 175.510 -0.091 0.000 1.119 210 N CA 0.840 53.813 53.050 -0.129 0.000 0.718 210 N CB -0.934 37.504 38.487 -0.082 0.000 1.060 210 N HN 0.558 nan 8.380 nan 0.000 0.552 211 S N -0.802 114.848 115.700 -0.083 0.000 2.600 211 S HA 0.810 5.280 4.470 -0.001 0.000 0.300 211 S C 0.193 174.763 174.600 -0.050 0.000 1.087 211 S CA -0.641 57.530 58.200 -0.047 0.000 0.965 211 S CB 3.096 66.289 63.200 -0.011 0.000 1.089 211 S HN 0.222 nan 8.310 nan 0.000 0.496 212 V N -0.843 119.050 119.914 -0.035 0.000 3.007 212 V HA 0.788 4.907 4.120 -0.001 0.000 0.311 212 V C -0.676 175.408 176.094 -0.016 0.000 1.120 212 V CA -0.913 61.372 62.300 -0.025 0.000 0.980 212 V CB 1.399 33.204 31.823 -0.031 0.000 1.033 212 V HN 0.551 nan 8.190 nan 0.000 0.429 213 V N 2.959 122.869 119.914 -0.007 0.000 2.546 213 V HA 0.383 4.503 4.120 -0.001 0.000 0.284 213 V C 0.998 177.087 176.094 -0.007 0.000 1.050 213 V CA -0.132 62.163 62.300 -0.009 0.000 0.981 213 V CB 0.969 32.792 31.823 -0.001 0.000 0.990 213 V HN 1.028 nan 8.190 nan 0.000 0.474 214 K N 2.324 122.718 120.400 -0.010 0.000 2.287 214 K HA 0.203 4.522 4.320 -0.001 0.000 0.199 214 K C 0.393 176.995 176.600 0.004 0.000 1.061 214 K CA 0.462 56.746 56.287 -0.005 0.000 0.976 214 K CB 0.570 33.064 32.500 -0.009 0.000 0.898 214 K HN 0.939 nan 8.250 nan 0.000 0.492 215 E N -0.172 120.030 120.200 0.004 0.000 2.422 215 E HA 0.297 4.646 4.350 -0.001 0.000 0.280 215 E C -1.395 175.214 176.600 0.016 0.000 1.091 215 E CA -0.761 55.652 56.400 0.021 0.000 0.849 215 E CB 1.027 30.744 29.700 0.030 0.000 1.353 215 E HN -0.099 nan 8.360 nan 0.000 0.449 216 I N 1.458 122.058 120.570 0.050 0.000 2.410 216 I HA 0.419 4.588 4.170 -0.001 0.000 0.286 216 I C -0.410 175.739 176.117 0.053 0.000 1.009 216 I CA -0.799 60.512 61.300 0.019 0.000 1.111 216 I CB 1.493 39.519 38.000 0.042 0.000 1.262 216 I HN 0.374 nan 8.210 nan 0.000 0.443 217 K N 4.130 124.475 120.400 -0.091 0.000 2.306 217 K HA 0.942 5.262 4.320 -0.001 0.000 0.236 217 K C -0.145 176.205 176.600 -0.418 0.000 1.013 217 K CA -0.953 55.287 56.287 -0.079 0.000 0.857 217 K CB 2.751 35.251 32.500 0.000 0.000 1.214 217 K HN 0.791 nan 8.250 nan 0.000 0.449 218 G N 0.042 108.706 108.800 -0.227 0.000 2.315 218 G HA2 0.036 3.995 3.960 -0.001 0.000 0.294 218 G HA3 0.036 3.995 3.960 -0.001 0.000 0.294 218 G C -0.986 173.997 174.900 0.138 0.000 1.300 218 G CA -0.340 44.610 45.100 -0.249 0.000 0.843 218 G HN 0.646 nan 8.290 nan 0.000 0.527 219 D N -0.442 120.030 120.400 0.120 0.000 2.685 219 D HA 0.123 4.762 4.640 -0.001 0.000 0.257 219 D C 1.636 178.083 176.300 0.244 0.000 1.472 219 D CA 0.501 54.599 54.000 0.164 0.000 1.125 219 D CB 0.012 40.858 40.800 0.078 0.000 0.969 219 D HN 0.396 nan 8.370 nan 0.000 0.281 220 K N 0.051 120.547 120.400 0.161 0.000 2.098 220 K HA 0.130 4.449 4.320 -0.001 0.000 0.203 220 K C 1.052 177.795 176.600 0.238 0.000 1.051 220 K CA 0.727 57.106 56.287 0.154 0.000 0.957 220 K CB 0.467 33.014 32.500 0.078 0.000 0.738 220 K HN 0.307 nan 8.250 nan 0.000 0.447 221 V N -2.317 117.690 119.914 0.156 0.000 3.113 221 V HA 0.407 4.527 4.120 -0.001 0.000 0.316 221 V C 0.276 176.242 176.094 -0.213 0.000 1.125 221 V CA -1.317 61.032 62.300 0.081 0.000 1.026 221 V CB 1.741 33.578 31.823 0.024 0.000 1.080 221 V HN -0.232 nan 8.190 nan 0.000 0.444 222 V N 1.852 121.545 119.914 -0.369 0.000 2.694 222 V HA 0.183 4.302 4.120 -0.001 0.000 0.306 222 V C 1.052 176.960 176.094 -0.310 0.000 1.054 222 V CA 0.644 62.585 62.300 -0.598 0.000 1.161 222 V CB 0.492 32.096 31.823 -0.365 0.000 0.916 222 V HN 1.059 nan 8.190 nan 0.000 0.490 223 K N 2.167 122.383 120.400 -0.308 0.000 2.567 223 K HA 0.290 4.610 4.320 -0.001 0.000 0.218 223 K C -0.099 176.436 176.600 -0.109 0.000 1.440 223 K CA -0.047 56.151 56.287 -0.148 0.000 0.995 223 K CB 0.955 33.388 32.500 -0.111 0.000 1.186 223 K HN 0.791 nan 8.250 nan 0.000 0.593 224 Q N 0.504 120.215 119.800 -0.147 0.000 2.522 224 Q HA 0.385 4.725 4.340 -0.001 0.000 0.285 224 Q C -1.413 174.521 176.000 -0.110 0.000 0.982 224 Q CA -1.083 54.659 55.803 -0.102 0.000 0.805 224 Q CB 2.838 31.529 28.738 -0.077 0.000 1.457 224 Q HN -0.039 nan 8.270 nan 0.000 0.394 225 V N -1.958 117.898 119.914 -0.096 0.000 2.638 225 V HA 0.701 4.820 4.120 -0.001 0.000 0.306 225 V C -0.547 175.496 176.094 -0.085 0.000 1.052 225 V CA -0.865 61.384 62.300 -0.085 0.000 0.885 225 V CB 1.646 33.421 31.823 -0.080 0.000 0.999 225 V HN 0.546 nan 8.190 nan 0.000 0.424 226 V N 5.055 124.934 119.914 -0.057 0.000 2.364 226 V HA 0.540 4.660 4.120 -0.001 0.000 0.272 226 V C 0.086 176.152 176.094 -0.047 0.000 1.036 226 V CA -0.259 62.011 62.300 -0.050 0.000 0.880 226 V CB 1.368 33.174 31.823 -0.028 0.000 0.991 226 V HN 0.781 nan 8.190 nan 0.000 0.460 227 V N 4.510 124.390 119.914 -0.057 0.000 2.628 227 V HA 0.525 4.645 4.120 -0.001 0.000 0.306 227 V C -0.189 175.884 176.094 -0.036 0.000 1.045 227 V CA -0.700 61.573 62.300 -0.046 0.000 0.905 227 V CB 2.048 33.836 31.823 -0.059 0.000 0.997 227 V HN 0.945 nan 8.190 nan 0.000 0.436 228 E N 3.432 123.615 120.200 -0.028 0.000 2.199 228 E HA 0.279 4.629 4.350 -0.001 0.000 0.265 228 E C -0.823 175.762 176.600 -0.025 0.000 0.882 228 E CA -0.704 55.682 56.400 -0.024 0.000 0.759 228 E CB 1.344 31.031 29.700 -0.021 0.000 1.148 228 E HN 0.709 nan 8.360 nan 0.000 0.412 229 N N 5.360 124.047 118.700 -0.021 0.000 2.430 229 N HA 0.053 4.792 4.740 -0.001 0.000 0.265 229 N C 0.823 176.317 175.510 -0.026 0.000 1.100 229 N CA 0.067 53.104 53.050 -0.022 0.000 0.961 229 N CB 0.881 39.360 38.487 -0.013 0.000 1.075 229 N HN 0.699 nan 8.380 nan 0.000 0.478 230 L N 3.328 124.529 121.223 -0.037 0.000 2.362 230 L HA -0.070 4.269 4.340 -0.001 0.000 0.219 230 L C 1.834 178.685 176.870 -0.032 0.000 1.134 230 L CA 0.946 55.763 54.840 -0.038 0.000 0.807 230 L CB -0.031 41.995 42.059 -0.054 0.000 0.927 230 L HN 0.515 nan 8.230 nan 0.000 0.447 231 K N -0.925 119.459 120.400 -0.028 0.000 2.356 231 K HA 0.028 4.347 4.320 -0.001 0.000 0.195 231 K C 1.710 178.301 176.600 -0.015 0.000 1.037 231 K CA 1.255 57.528 56.287 -0.022 0.000 1.014 231 K CB 0.349 32.837 32.500 -0.021 0.000 0.815 231 K HN 0.350 nan 8.250 nan 0.000 0.507 232 T N -4.503 110.043 114.554 -0.013 0.000 2.958 232 T HA 0.205 4.554 4.350 -0.001 0.000 0.256 232 T C 1.422 176.116 174.700 -0.010 0.000 0.983 232 T CA 0.456 62.551 62.100 -0.009 0.000 0.924 232 T CB 0.863 69.728 68.868 -0.005 0.000 1.136 232 T HN 0.208 nan 8.240 nan 0.000 0.506 233 G N 1.793 110.585 108.800 -0.013 0.000 2.184 233 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.264 233 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.264 233 G C -0.101 174.792 174.900 -0.011 0.000 0.975 233 G CA 0.445 45.538 45.100 -0.013 0.000 0.642 233 G HN 0.936 nan 8.290 nan 0.000 0.536 234 E N 0.368 120.562 120.200 -0.010 0.000 2.415 234 E HA 0.338 4.688 4.350 -0.001 0.000 0.262 234 E C 0.128 176.720 176.600 -0.013 0.000 1.038 234 E CA -0.227 56.167 56.400 -0.009 0.000 0.921 234 E CB 0.188 29.885 29.700 -0.006 0.000 0.950 234 E HN 0.182 nan 8.360 nan 0.000 0.438 235 I N 3.521 124.083 120.570 -0.014 0.000 2.569 235 I HA 0.381 4.550 4.170 -0.001 0.000 0.296 235 I C -0.274 175.828 176.117 -0.025 0.000 1.028 235 I CA -0.587 60.701 61.300 -0.020 0.000 1.082 235 I CB 1.618 39.607 38.000 -0.018 0.000 1.264 235 I HN 0.560 nan 8.210 nan 0.000 0.429 236 K N 4.056 124.433 120.400 -0.038 0.000 2.498 236 K HA 0.468 4.788 4.320 -0.001 0.000 0.254 236 K C -0.958 175.600 176.600 -0.070 0.000 0.933 236 K CA -0.770 55.487 56.287 -0.050 0.000 0.806 236 K CB 2.839 35.303 32.500 -0.059 0.000 1.301 236 K HN 0.453 nan 8.250 nan 0.000 0.432 237 E N 2.976 123.135 120.200 -0.068 0.000 2.134 237 E HA 0.306 4.656 4.350 -0.001 0.000 0.278 237 E C -0.870 175.663 176.600 -0.112 0.000 0.959 237 E CA -0.516 55.839 56.400 -0.076 0.000 0.783 237 E CB 1.298 30.969 29.700 -0.048 0.000 1.095 237 E HN 0.258 nan 8.360 nan 0.000 0.399 238 L N 3.415 124.540 121.223 -0.164 0.000 2.305 238 L HA 0.348 4.687 4.340 -0.001 0.000 0.284 238 L C -0.143 176.653 176.870 -0.124 0.000 1.013 238 L CA -1.032 53.660 54.840 -0.246 0.000 0.819 238 L CB 1.165 42.881 42.059 -0.571 0.000 1.227 238 L HN 0.323 nan 8.230 nan 0.000 0.417 239 N N 3.411 122.091 118.700 -0.033 0.000 2.442 239 N HA 0.387 5.126 4.740 -0.001 0.000 0.265 239 N C -0.487 175.072 175.510 0.082 0.000 1.138 239 N CA -0.019 53.040 53.050 0.016 0.000 0.956 239 N CB 1.760 40.268 38.487 0.035 0.000 1.067 239 N HN 0.389 nan 8.380 nan 0.000 0.474 240 V N -0.189 119.755 119.914 0.049 0.000 3.114 240 V HA 0.531 4.650 4.120 -0.001 0.000 0.308 240 V C 0.317 176.446 176.094 0.058 0.000 1.168 240 V CA -0.939 61.418 62.300 0.095 0.000 1.015 240 V CB 2.450 34.331 31.823 0.096 0.000 1.050 240 V HN 0.433 nan 8.190 nan 0.000 0.433 241 N N 0.873 119.644 118.700 0.118 0.000 2.294 241 N HA 0.311 5.050 4.740 -0.001 0.000 0.186 241 N C 0.463 176.112 175.510 0.231 0.000 1.107 241 N CA 1.059 54.202 53.050 0.155 0.000 0.884 241 N CB 1.665 40.285 38.487 0.221 0.000 1.030 241 N HN 1.062 nan 8.380 nan 0.000 0.482 242 G N 0.210 109.081 108.800 0.119 0.000 2.706 242 G HA2 0.528 4.487 3.960 -0.001 0.000 0.297 242 G HA3 0.528 4.487 3.960 -0.001 0.000 0.297 242 G C -1.518 173.257 174.900 -0.207 0.000 1.403 242 G CA -0.231 44.778 45.100 -0.150 0.000 0.954 242 G HN -0.112 nan 8.290 nan 0.000 0.500 243 V N 1.296 120.974 119.914 -0.394 0.000 2.443 243 V HA 0.500 4.620 4.120 -0.001 0.000 0.293 243 V C -1.221 174.570 176.094 -0.505 0.000 1.021 243 V CA -0.665 61.475 62.300 -0.266 0.000 0.848 243 V CB 1.252 32.959 31.823 -0.194 0.000 0.998 243 V HN 0.592 nan 8.190 nan 0.000 0.424 244 F N 4.902 124.724 119.950 -0.214 0.000 2.388 244 F HA 0.579 5.106 4.527 -0.001 0.000 0.358 244 F C 0.301 176.016 175.800 -0.141 0.000 1.122 244 F CA -0.545 57.328 58.000 -0.212 0.000 1.056 244 F CB 1.366 40.256 39.000 -0.183 0.000 1.155 244 F HN 0.278 nan 8.300 nan 0.000 0.461 245 I N 4.542 125.064 120.570 -0.080 0.000 2.297 245 I HA 0.211 4.380 4.170 -0.001 0.000 0.291 245 I C -0.074 176.110 176.117 0.111 0.000 1.033 245 I CA -0.173 61.137 61.300 0.016 0.000 1.253 245 I CB 0.676 38.678 38.000 0.004 0.000 1.396 245 I HN 0.483 nan 8.210 nan 0.000 0.476 246 E N 8.160 128.417 120.200 0.095 0.000 3.406 246 E HA 0.215 4.565 4.350 -0.001 0.000 0.210 246 E C 0.517 177.149 176.600 0.053 0.000 1.167 246 E CA -0.037 56.418 56.400 0.090 0.000 1.132 246 E CB 0.838 30.592 29.700 0.091 0.000 1.309 246 E HN 0.689 nan 8.360 nan 0.000 0.424 247 I N -2.554 118.017 120.570 0.002 0.000 3.941 247 I HA 0.432 4.602 4.170 -0.001 0.000 0.335 247 I C 0.792 176.885 176.117 -0.040 0.000 1.402 247 I CA -0.396 60.904 61.300 -0.001 0.000 1.112 247 I CB 0.283 38.284 38.000 0.002 0.000 1.043 247 I HN 0.222 nan 8.210 nan 0.000 0.395 248 G N 1.472 110.217 108.800 -0.092 0.000 2.631 248 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.504 248 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.504 248 G C -1.030 173.656 174.900 -0.357 0.000 1.306 248 G CA -0.711 44.386 45.100 -0.005 0.000 0.897 248 G HN 0.195 nan 8.290 nan 0.000 0.520 249 F N -0.284 119.718 119.950 0.086 0.000 2.626 249 F HA 0.559 5.086 4.527 -0.001 0.000 0.311 249 F C -0.541 175.283 175.800 0.041 0.000 1.088 249 F CA -0.887 57.149 58.000 0.060 0.000 0.949 249 F CB 2.319 41.373 39.000 0.090 0.000 1.322 249 F HN 0.329 nan 8.300 nan 0.000 0.461 250 D N 3.241 123.736 120.400 0.157 0.000 2.349 250 D HA 0.297 4.936 4.640 -0.001 0.000 0.232 250 D C -2.465 173.797 176.300 -0.063 0.000 1.071 250 D CA -1.181 52.842 54.000 0.038 0.000 0.832 250 D CB 1.614 42.419 40.800 0.009 0.000 1.086 250 D HN 0.077 nan 8.370 nan 0.000 0.504 251 P HA 0.170 nan 4.420 nan 0.000 0.274 251 P C -2.309 174.851 177.300 -0.233 0.000 1.260 251 P CA -1.182 61.625 63.100 -0.488 0.000 0.793 251 P CB 0.182 31.245 31.700 -1.061 0.000 1.048 252 P HA 0.072 nan 4.420 nan 0.000 0.220 252 P C 0.761 178.069 177.300 0.014 0.000 1.793 252 P CA -0.022 63.046 63.100 -0.053 0.000 0.917 252 P CB -0.649 31.020 31.700 -0.051 0.000 1.755 253 T N -0.213 114.321 114.554 -0.034 0.000 2.607 253 T HA -0.173 4.177 4.350 -0.001 0.000 0.267 253 T C 1.333 176.050 174.700 0.028 0.000 1.049 253 T CA 1.709 63.805 62.100 -0.006 0.000 1.162 253 T CB -0.545 68.313 68.868 -0.017 0.000 0.863 253 T HN 0.245 nan 8.240 nan 0.000 0.424 254 D N 0.274 120.696 120.400 0.037 0.000 2.149 254 D HA -0.060 4.579 4.640 -0.001 0.000 0.198 254 D C 1.759 178.095 176.300 0.061 0.000 0.990 254 D CA 0.764 54.788 54.000 0.040 0.000 0.839 254 D CB -0.456 40.368 40.800 0.040 0.000 0.948 254 D HN 0.380 nan 8.370 nan 0.000 0.460 255 F N 1.685 121.614 119.950 -0.035 0.000 2.102 255 F HA -0.167 4.359 4.527 -0.001 0.000 0.298 255 F C 2.282 178.063 175.800 -0.032 0.000 1.105 255 F CA 1.608 59.589 58.000 -0.032 0.000 1.239 255 F CB -0.081 38.896 39.000 -0.039 0.000 0.991 255 F HN -0.069 nan 8.300 nan 0.000 0.474 256 A N 0.522 123.392 122.820 0.083 0.000 1.865 256 A HA -0.242 4.078 4.320 -0.001 0.000 0.217 256 A C 2.236 179.766 177.584 -0.091 0.000 1.191 256 A CA 2.123 54.155 52.037 -0.008 0.000 0.623 256 A CB -0.792 18.236 19.000 0.045 0.000 0.826 256 A HN 0.463 nan 8.150 nan 0.000 0.444 257 K N -0.527 119.840 120.400 -0.057 0.000 2.097 257 K HA -0.089 4.231 4.320 -0.001 0.000 0.205 257 K C 2.359 178.902 176.600 -0.094 0.000 1.050 257 K CA 1.278 57.530 56.287 -0.059 0.000 0.938 257 K CB -0.219 32.263 32.500 -0.030 0.000 0.718 257 K HN 0.446 nan 8.250 nan 0.000 0.442 258 S N 1.133 116.754 115.700 -0.130 0.000 2.442 258 S HA -0.057 4.412 4.470 -0.001 0.000 0.236 258 S C 1.184 175.659 174.600 -0.209 0.000 1.007 258 S CA 0.961 59.069 58.200 -0.153 0.000 0.965 258 S CB -0.051 63.052 63.200 -0.161 0.000 0.773 258 S HN 0.250 nan 8.310 nan 0.000 0.504 259 N N 0.416 118.941 118.700 -0.290 0.000 2.238 259 N HA 0.192 4.932 4.740 -0.001 0.000 0.222 259 N C 0.843 176.263 175.510 -0.149 0.000 1.133 259 N CA 0.655 53.542 53.050 -0.271 0.000 0.854 259 N CB 0.721 38.925 38.487 -0.471 0.000 1.041 259 N HN 0.487 nan 8.380 nan 0.000 0.510 260 G N 1.433 110.168 108.800 -0.109 0.000 2.176 260 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.252 260 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.252 260 G C -0.095 174.770 174.900 -0.059 0.000 1.024 260 G CA 0.011 45.072 45.100 -0.064 0.000 0.755 260 G HN 0.324 nan 8.290 nan 0.000 0.507 261 I N 0.555 121.082 120.570 -0.071 0.000 2.377 261 I HA 0.332 4.502 4.170 -0.001 0.000 0.293 261 I C 0.620 176.719 176.117 -0.031 0.000 0.987 261 I CA -0.773 60.495 61.300 -0.054 0.000 1.185 261 I CB 1.338 39.306 38.000 -0.054 0.000 1.341 261 I HN 0.117 nan 8.210 nan 0.000 0.455 262 E N 4.038 124.225 120.200 -0.022 0.000 2.383 262 E HA 0.270 4.620 4.350 -0.001 0.000 0.264 262 E C -0.326 176.280 176.600 0.009 0.000 1.050 262 E CA -0.169 56.227 56.400 -0.007 0.000 0.896 262 E CB 0.951 30.648 29.700 -0.006 0.000 0.982 262 E HN 0.637 nan 8.360 nan 0.000 0.424 263 T N -0.912 113.655 114.554 0.021 0.000 2.930 263 T HA 0.320 4.669 4.350 -0.001 0.000 0.290 263 T C -0.295 174.437 174.700 0.054 0.000 1.052 263 T CA -1.178 60.948 62.100 0.044 0.000 1.017 263 T CB 1.563 70.454 68.868 0.038 0.000 1.137 263 T HN 0.453 nan 8.240 nan 0.000 0.511 264 D N -0.496 119.956 120.400 0.086 0.000 2.511 264 D HA 0.182 4.821 4.640 -0.001 0.000 0.276 264 D C 1.650 178.002 176.300 0.086 0.000 1.220 264 D CA 0.020 54.068 54.000 0.079 0.000 1.077 264 D CB -0.189 40.660 40.800 0.081 0.000 1.126 264 D HN 0.665 nan 8.370 nan 0.000 0.583 265 T N -2.939 111.659 114.554 0.074 0.000 3.025 265 T HA -0.099 4.250 4.350 -0.001 0.000 0.270 265 T C 0.846 175.607 174.700 0.101 0.000 1.126 265 T CA 0.722 62.865 62.100 0.072 0.000 1.105 265 T CB -0.443 68.457 68.868 0.053 0.000 0.884 265 T HN 0.379 nan 8.240 nan 0.000 0.522 266 N N 0.893 119.685 118.700 0.154 0.000 2.280 266 N HA 0.216 4.956 4.740 -0.001 0.000 0.192 266 N C 1.454 177.140 175.510 0.293 0.000 1.109 266 N CA 0.687 53.879 53.050 0.237 0.000 0.855 266 N CB 0.658 39.306 38.487 0.267 0.000 0.974 266 N HN 0.672 nan 8.380 nan 0.000 0.482 267 G N 0.570 109.486 108.800 0.194 0.000 2.157 267 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.248 267 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.248 267 G C -0.326 174.571 174.900 -0.005 0.000 0.979 267 G CA -0.061 45.084 45.100 0.075 0.000 0.650 267 G HN 0.274 nan 8.290 nan 0.000 0.529 268 Y N -0.158 120.161 120.300 0.033 0.000 2.326 268 Y HA 0.638 5.187 4.550 -0.001 0.000 0.324 268 Y C 1.516 177.427 175.900 0.019 0.000 1.291 268 Y CA -1.119 56.997 58.100 0.027 0.000 1.348 268 Y CB 0.581 39.054 38.460 0.021 0.000 1.294 268 Y HN 0.122 nan 8.280 nan 0.000 0.525 269 I N 2.427 123.079 120.570 0.137 0.000 2.533 269 I HA 0.022 4.192 4.170 -0.001 0.000 0.284 269 I C 0.041 176.204 176.117 0.078 0.000 1.109 269 I CA -0.280 61.069 61.300 0.081 0.000 1.412 269 I CB 0.432 38.467 38.000 0.058 0.000 1.396 269 I HN 0.361 nan 8.210 nan 0.000 0.543 270 K N 6.992 127.420 120.400 0.046 0.000 2.322 270 K HA 0.422 4.741 4.320 -0.001 0.000 0.283 270 K C -0.854 175.747 176.600 0.001 0.000 1.042 270 K CA -0.284 56.019 56.287 0.025 0.000 0.958 270 K CB 0.762 33.273 32.500 0.018 0.000 0.984 270 K HN 0.432 nan 8.250 nan 0.000 0.473 271 V N 0.553 120.459 119.914 -0.013 0.000 3.007 271 V HA 0.615 4.735 4.120 -0.001 0.000 0.311 271 V C -0.758 175.313 176.094 -0.038 0.000 1.120 271 V CA -1.051 61.236 62.300 -0.022 0.000 0.980 271 V CB 1.811 33.616 31.823 -0.030 0.000 1.033 271 V HN 0.882 nan 8.190 nan 0.000 0.429 272 D N 0.716 121.110 120.400 -0.010 0.000 2.511 272 D HA 0.195 4.835 4.640 -0.001 0.000 0.276 272 D C 1.036 177.285 176.300 -0.085 0.000 1.220 272 D CA 0.069 54.061 54.000 -0.013 0.000 1.077 272 D CB 0.580 41.418 40.800 0.064 0.000 1.126 272 D HN 0.811 nan 8.370 nan 0.000 0.583 273 E N -1.010 119.113 120.200 -0.128 0.000 2.209 273 E HA -0.176 4.174 4.350 -0.001 0.000 0.196 273 E C 0.569 176.811 176.600 -0.597 0.000 0.993 273 E CA 0.886 57.061 56.400 -0.376 0.000 0.819 273 E CB -0.113 29.352 29.700 -0.391 0.000 0.745 273 E HN 0.567 nan 8.360 nan 0.000 0.477 274 W N -0.233 121.044 121.300 -0.038 0.000 3.325 274 W HA 0.245 4.904 4.660 -0.001 0.000 0.370 274 W C 0.191 176.726 176.519 0.025 0.000 1.169 274 W CA -0.454 56.884 57.345 -0.012 0.000 1.874 274 W CB 0.554 30.028 29.460 0.023 0.000 1.076 274 W HN -0.023 nan 8.180 nan 0.000 0.684 275 M N -0.329 119.315 119.600 0.073 0.000 2.872 275 M HA -0.263 4.216 4.480 -0.001 0.000 0.200 275 M C -0.200 176.239 176.300 0.231 0.000 0.582 275 M CA 1.083 56.439 55.300 0.094 0.000 0.706 275 M CB -2.519 30.125 32.600 0.073 0.000 2.560 275 M HN 0.140 nan 8.290 nan 0.000 0.476 276 R N 0.943 121.580 120.500 0.230 0.000 2.308 276 R HA 0.453 4.793 4.340 -0.001 0.000 0.305 276 R C 1.204 177.483 176.300 -0.034 0.000 1.053 276 R CA 0.378 56.549 56.100 0.118 0.000 0.957 276 R CB 0.964 31.356 30.300 0.153 0.000 1.022 276 R HN 0.439 nan 8.270 nan 0.000 0.461 277 T N -1.458 112.997 114.554 -0.165 0.000 2.814 277 T HA 0.036 4.386 4.350 -0.001 0.000 0.284 277 T C 1.538 176.168 174.700 -0.117 0.000 0.998 277 T CA -0.275 61.752 62.100 -0.122 0.000 0.935 277 T CB 1.107 69.886 68.868 -0.148 0.000 1.167 277 T HN 0.547 nan 8.240 nan 0.000 0.545 278 S N -0.985 114.667 115.700 -0.080 0.000 2.474 278 S HA 0.033 4.503 4.470 -0.001 0.000 0.235 278 S C 0.643 175.198 174.600 -0.074 0.000 0.997 278 S CA -0.059 58.106 58.200 -0.058 0.000 0.949 278 S CB -0.608 62.570 63.200 -0.037 0.000 0.766 278 S HN 0.581 nan 8.310 nan 0.000 0.517 279 V N 3.783 123.626 119.914 -0.118 0.000 2.350 279 V HA 0.407 4.526 4.120 -0.001 0.000 0.276 279 V C -2.527 173.453 176.094 -0.189 0.000 1.028 279 V CA -2.332 59.906 62.300 -0.103 0.000 0.860 279 V CB 0.953 32.737 31.823 -0.064 0.000 0.990 279 V HN 0.137 nan 8.190 nan 0.000 0.453 280 P HA 0.180 nan 4.420 nan 0.000 0.264 280 P C 1.075 178.185 177.300 -0.317 0.000 1.183 280 P CA 1.426 64.426 63.100 -0.167 0.000 0.763 280 P CB 0.575 32.307 31.700 0.054 0.000 0.807 281 G N 1.153 109.358 108.800 -0.991 0.000 2.225 281 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.254 281 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.254 281 G C -0.032 174.363 174.900 -0.842 0.000 0.988 281 G CA -0.011 44.437 45.100 -1.086 0.000 0.625 281 G HN 0.553 nan 8.290 nan 0.000 0.527 282 V N 1.608 120.946 119.914 -0.960 0.000 2.417 282 V HA 0.784 4.903 4.120 -0.001 0.000 0.291 282 V C -0.116 175.386 176.094 -0.988 0.000 1.024 282 V CA -0.661 61.153 62.300 -0.812 0.000 0.861 282 V CB 1.106 32.607 31.823 -0.535 0.000 0.985 282 V HN 0.242 nan 8.190 nan 0.000 0.436 283 F N 2.189 122.041 119.950 -0.164 0.000 2.594 283 F HA 0.943 5.469 4.527 -0.001 0.000 0.335 283 F C 0.384 176.141 175.800 -0.071 0.000 1.058 283 F CA -0.760 57.185 58.000 -0.092 0.000 0.981 283 F CB 1.955 40.917 39.000 -0.064 0.000 1.289 283 F HN 0.586 nan 8.300 nan 0.000 0.490 284 A N 0.379 123.276 122.820 0.129 0.000 2.594 284 A HA 0.949 5.269 4.320 -0.001 0.000 0.295 284 A C -1.782 175.825 177.584 0.037 0.000 1.071 284 A CA -0.339 51.731 52.037 0.055 0.000 0.685 284 A CB 1.454 20.468 19.000 0.023 0.000 1.285 284 A HN 1.413 nan 8.150 nan 0.000 0.405 285 A N -0.102 122.727 122.820 0.014 0.000 2.606 285 A HA 1.052 5.372 4.320 -0.001 0.000 0.293 285 A C 0.401 177.990 177.584 0.008 0.000 1.082 285 A CA 0.329 52.366 52.037 -0.001 0.000 0.685 285 A CB 0.760 19.755 19.000 -0.008 0.000 1.284 285 A HN 2.981 nan 8.150 nan 0.000 0.408 286 G N 0.943 109.757 108.800 0.023 0.000 2.660 286 G HA2 0.088 4.047 3.960 -0.001 0.000 0.215 286 G HA3 0.088 4.047 3.960 -0.001 0.000 0.215 286 G C 0.011 174.947 174.900 0.061 0.000 1.345 286 G CA 0.967 46.095 45.100 0.046 0.000 0.877 286 G HN 1.975 nan 8.290 nan 0.000 0.549 287 D N -0.653 119.780 120.400 0.054 0.000 2.352 287 D HA 0.039 4.678 4.640 -0.001 0.000 0.232 287 D C 2.155 178.563 176.300 0.181 0.000 1.055 287 D CA 1.593 55.646 54.000 0.089 0.000 0.891 287 D CB -0.954 39.854 40.800 0.013 0.000 0.897 287 D HN 1.126 nan 8.370 nan 0.000 0.529 288 C N -0.961 118.404 119.300 0.108 0.000 2.514 288 C HA 0.171 4.631 4.460 -0.001 0.000 0.271 288 C C 1.372 176.480 174.990 0.196 0.000 1.399 288 C CA 0.073 59.147 59.018 0.092 0.000 1.765 288 C CB -1.649 26.089 27.740 -0.003 0.000 1.893 288 C HN 0.367 nan 8.230 nan 0.000 0.531 289 T N -0.467 114.193 114.554 0.176 0.000 2.881 289 T HA 0.439 4.788 4.350 -0.001 0.000 0.278 289 T C 0.946 175.724 174.700 0.130 0.000 0.982 289 T CA 0.466 62.644 62.100 0.130 0.000 0.989 289 T CB 1.334 70.218 68.868 0.025 0.000 1.058 289 T HN 0.570 nan 8.240 nan 0.000 0.529 290 S N -0.131 115.604 115.700 0.058 0.000 2.603 290 S HA 0.341 4.810 4.470 -0.001 0.000 0.220 290 S C 0.970 175.516 174.600 -0.090 0.000 0.967 290 S CA -0.294 57.895 58.200 -0.018 0.000 0.920 290 S CB -0.542 62.664 63.200 0.009 0.000 0.773 290 S HN 1.100 nan 8.310 nan 0.000 0.529 291 A N 1.240 123.987 122.820 -0.122 0.000 2.366 291 A HA 0.506 4.825 4.320 -0.001 0.000 0.272 291 A C 0.200 177.719 177.584 -0.108 0.000 1.135 291 A CA -0.550 51.337 52.037 -0.251 0.000 0.804 291 A CB -0.534 18.189 19.000 -0.462 0.000 1.064 291 A HN 0.523 nan 8.150 nan 0.000 0.499 292 W N 1.209 122.473 121.300 -0.060 0.000 5.770 292 W HA -0.162 4.497 4.660 -0.001 0.000 0.389 292 W C 0.163 176.666 176.519 -0.028 0.000 1.469 292 W CA 0.184 57.502 57.345 -0.045 0.000 0.975 292 W CB -1.912 27.545 29.460 -0.005 0.000 2.622 292 W HN 0.693 nan 8.180 nan 0.000 1.500 293 L N 1.024 122.288 121.223 0.069 0.000 2.640 293 L HA 0.204 4.544 4.340 -0.001 0.000 0.280 293 L C 1.647 178.495 176.870 -0.035 0.000 1.229 293 L CA 2.145 56.916 54.840 -0.116 0.000 0.919 293 L CB 0.067 41.985 42.059 -0.234 0.000 1.168 293 L HN 0.538 nan 8.230 nan 0.000 0.496 294 G N 3.937 112.693 108.800 -0.072 0.000 2.268 294 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.240 294 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.240 294 G C 0.019 174.973 174.900 0.091 0.000 1.010 294 G CA 0.030 45.132 45.100 0.003 0.000 0.618 294 G HN 0.516 nan 8.290 nan 0.000 0.516 295 F N 3.771 123.707 119.950 -0.023 0.000 2.434 295 F HA 0.633 5.159 4.527 -0.001 0.000 0.358 295 F C 1.003 176.797 175.800 -0.011 0.000 1.136 295 F CA -0.872 57.116 58.000 -0.019 0.000 1.157 295 F CB 0.363 39.353 39.000 -0.018 0.000 1.167 295 F HN 0.049 nan 8.300 nan 0.000 0.539 296 R N 5.328 125.682 120.500 -0.244 0.000 2.790 296 R HA 0.280 4.619 4.340 -0.001 0.000 0.274 296 R C -0.696 175.438 176.300 -0.276 0.000 1.334 296 R CA -0.565 55.406 56.100 -0.214 0.000 1.543 296 R CB 0.725 30.869 30.300 -0.260 0.000 1.154 296 R HN 0.509 nan 8.270 nan 0.000 0.601 297 Q N 0.876 120.497 119.800 -0.299 0.000 2.345 297 Q HA 0.215 4.554 4.340 -0.001 0.000 0.268 297 Q C 1.247 177.241 176.000 -0.009 0.000 1.054 297 Q CA -0.584 55.076 55.803 -0.238 0.000 0.835 297 Q CB 2.523 30.981 28.738 -0.466 0.000 1.339 297 Q HN 0.114 nan 8.270 nan 0.000 0.447 298 V N 1.636 121.595 119.914 0.074 0.000 2.255 298 V HA -0.266 3.854 4.120 -0.001 0.000 0.247 298 V C 2.080 178.359 176.094 0.309 0.000 1.051 298 V CA 1.907 64.326 62.300 0.197 0.000 1.018 298 V CB -0.523 31.434 31.823 0.223 0.000 0.641 298 V HN 0.718 nan 8.190 nan 0.000 0.445 299 I N 1.115 121.899 120.570 0.356 0.000 2.118 299 I HA -0.297 3.872 4.170 -0.001 0.000 0.241 299 I C 2.728 178.968 176.117 0.204 0.000 1.070 299 I CA 2.697 64.159 61.300 0.271 0.000 1.327 299 I CB -0.639 37.407 38.000 0.076 0.000 1.034 299 I HN 0.597 nan 8.210 nan 0.000 0.405 300 T N -1.408 113.275 114.554 0.215 0.000 2.821 300 T HA -0.017 4.333 4.350 -0.001 0.000 0.267 300 T C 1.989 176.865 174.700 0.293 0.000 1.046 300 T CA 0.947 63.245 62.100 0.331 0.000 1.139 300 T CB -1.013 68.141 68.868 0.477 0.000 0.871 300 T HN 0.345 nan 8.240 nan 0.000 0.454 301 A N 1.306 124.251 122.820 0.209 0.000 1.902 301 A HA 0.056 4.375 4.320 -0.001 0.000 0.217 301 A C 2.626 180.273 177.584 0.104 0.000 1.181 301 A CA 1.630 53.752 52.037 0.141 0.000 0.623 301 A CB -1.139 17.928 19.000 0.112 0.000 0.818 301 A HN 0.411 nan 8.150 nan 0.000 0.443 302 V N -0.197 119.794 119.914 0.128 0.000 2.407 302 V HA -0.228 3.891 4.120 -0.001 0.000 0.248 302 V C 3.010 179.120 176.094 0.027 0.000 1.055 302 V CA 1.867 64.210 62.300 0.072 0.000 1.049 302 V CB -1.176 30.732 31.823 0.141 0.000 0.662 302 V HN 0.618 nan 8.190 nan 0.000 0.455 303 A N -0.804 122.055 122.820 0.065 0.000 1.898 303 A HA -0.251 4.068 4.320 -0.001 0.000 0.216 303 A C 2.177 179.735 177.584 -0.044 0.000 1.181 303 A CA 1.674 53.718 52.037 0.012 0.000 0.620 303 A CB -0.432 18.630 19.000 0.105 0.000 0.819 303 A HN 0.600 nan 8.150 nan 0.000 0.442 304 Q N -0.707 119.094 119.800 0.002 0.000 2.167 304 Q HA -0.084 4.256 4.340 -0.001 0.000 0.202 304 Q C 2.130 178.086 176.000 -0.074 0.000 0.970 304 Q CA 1.002 56.764 55.803 -0.068 0.000 0.855 304 Q CB -0.363 28.341 28.738 -0.056 0.000 0.911 304 Q HN 0.696 nan 8.270 nan 0.000 0.438 305 G N 0.773 109.539 108.800 -0.056 0.000 2.402 305 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.216 305 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.216 305 G C 1.487 176.315 174.900 -0.119 0.000 1.162 305 G CA 0.784 45.847 45.100 -0.061 0.000 0.777 305 G HN 0.413 nan 8.290 nan 0.000 0.539 306 A N 0.133 122.801 122.820 -0.253 0.000 1.902 306 A HA 0.069 4.388 4.320 -0.001 0.000 0.217 306 A C 2.601 179.977 177.584 -0.347 0.000 1.181 306 A CA 1.873 53.538 52.037 -0.620 0.000 0.623 306 A CB -0.573 17.777 19.000 -1.085 0.000 0.818 306 A HN 0.258 nan 8.150 nan 0.000 0.443 307 V N -0.277 119.515 119.914 -0.202 0.000 2.307 307 V HA -0.199 3.921 4.120 -0.001 0.000 0.245 307 V C 3.050 179.139 176.094 -0.008 0.000 1.045 307 V CA 1.844 64.102 62.300 -0.071 0.000 1.024 307 V CB -1.238 30.506 31.823 -0.131 0.000 0.651 307 V HN 0.603 nan 8.190 nan 0.000 0.449 308 A N 0.095 122.891 122.820 -0.040 0.000 1.933 308 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 308 A C 2.408 179.908 177.584 -0.140 0.000 1.175 308 A CA 2.049 54.056 52.037 -0.051 0.000 0.628 308 A CB -0.758 18.257 19.000 0.024 0.000 0.814 308 A HN 0.569 nan 8.150 nan 0.000 0.444 309 A N -1.080 121.719 122.820 -0.035 0.000 1.933 309 A HA -0.072 4.247 4.320 -0.001 0.000 0.218 309 A C 2.274 179.919 177.584 0.102 0.000 1.175 309 A CA 2.227 54.299 52.037 0.058 0.000 0.628 309 A CB -1.135 17.976 19.000 0.185 0.000 0.814 309 A HN 0.428 nan 8.150 nan 0.000 0.444 310 T N -0.142 114.494 114.554 0.136 0.000 2.777 310 T HA -0.080 4.270 4.350 -0.001 0.000 0.266 310 T C 2.224 176.870 174.700 -0.090 0.000 1.040 310 T CA 1.647 63.797 62.100 0.083 0.000 1.141 310 T CB -0.231 68.768 68.868 0.218 0.000 0.868 310 T HN 0.481 nan 8.240 nan 0.000 0.444 311 S N 1.248 116.844 115.700 -0.174 0.000 2.402 311 S HA 0.059 4.529 4.470 -0.001 0.000 0.229 311 S C 2.547 176.713 174.600 -0.724 0.000 1.021 311 S CA 0.782 58.768 58.200 -0.356 0.000 0.974 311 S CB -0.413 62.618 63.200 -0.281 0.000 0.800 311 S HN 0.571 nan 8.310 nan 0.000 0.484 312 A N 0.755 123.031 122.820 -0.907 0.000 1.877 312 A HA -0.118 4.202 4.320 -0.001 0.000 0.216 312 A C 1.943 179.474 177.584 -0.088 0.000 1.186 312 A CA 1.544 53.235 52.037 -0.576 0.000 0.620 312 A CB -1.006 17.831 19.000 -0.273 0.000 0.822 312 A HN 0.557 nan 8.150 nan 0.000 0.443 313 Y N 0.707 120.861 120.300 -0.244 0.000 2.128 313 Y HA -0.235 4.314 4.550 -0.001 0.000 0.284 313 Y C 2.449 178.228 175.900 -0.202 0.000 1.154 313 Y CA 2.193 60.133 58.100 -0.266 0.000 1.149 313 Y CB -0.383 37.664 38.460 -0.687 0.000 0.976 313 Y HN 0.273 nan 8.280 nan 0.000 0.505 314 R N -1.567 118.739 120.500 -0.322 0.000 2.092 314 R HA -0.187 4.152 4.340 -0.001 0.000 0.231 314 R C 2.136 178.330 176.300 -0.176 0.000 1.119 314 R CA 1.594 57.499 56.100 -0.325 0.000 0.970 314 R CB -0.741 29.440 30.300 -0.198 0.000 0.864 314 R HN 0.500 nan 8.270 nan 0.000 0.440 315 Y N 0.782 120.997 120.300 -0.142 0.000 2.133 315 Y HA -0.204 4.346 4.550 -0.001 0.000 0.287 315 Y C 2.018 177.903 175.900 -0.024 0.000 1.134 315 Y CA 1.382 59.487 58.100 0.007 0.000 1.133 315 Y CB -0.253 38.351 38.460 0.241 0.000 0.987 315 Y HN -0.242 nan 8.280 nan 0.000 0.502 316 V N 0.189 120.105 119.914 0.004 0.000 2.307 316 V HA -0.308 3.811 4.120 -0.001 0.000 0.245 316 V C 2.549 178.526 176.094 -0.196 0.000 1.045 316 V CA 2.500 64.756 62.300 -0.073 0.000 1.024 316 V CB -1.405 30.465 31.823 0.078 0.000 0.651 316 V HN 0.703 nan 8.190 nan 0.000 0.449 317 T N -1.695 112.676 114.554 -0.306 0.000 2.915 317 T HA -0.178 4.172 4.350 -0.001 0.000 0.269 317 T C 1.443 175.993 174.700 -0.249 0.000 1.071 317 T CA 1.574 63.482 62.100 -0.320 0.000 1.132 317 T CB -0.326 68.207 68.868 -0.559 0.000 0.878 317 T HN 0.596 nan 8.240 nan 0.000 0.479 318 E N 0.405 120.447 120.200 -0.263 0.000 2.479 318 E HA 0.200 4.550 4.350 -0.001 0.000 0.193 318 E C 0.866 177.325 176.600 -0.234 0.000 1.049 318 E CA -0.067 56.202 56.400 -0.218 0.000 0.870 318 E CB 0.347 29.929 29.700 -0.196 0.000 0.944 318 E HN 0.565 nan 8.360 nan 0.000 0.492 319 K N 0.000 120.229 120.400 -0.285 0.000 2.780 319 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 319 K CA 0.000 56.123 56.287 -0.274 0.000 0.838 319 K CB 0.000 32.255 32.500 -0.408 0.000 1.064 319 K HN 0.000 nan 8.250 nan 0.000 0.543