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 1s7j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSYPYYIVDA FAEEVFKGNP AAVYVLEKWL PEAVMQNIAI ENNLSETAFT DATA SEQUENCE VKEGQSYALR WFTPEREIDL CGHATLATAF VLFNYYSVAE ETLHFTSQSG DATA SEQUENCE PLAVTKKEEY YYLDFPYILP ERIPILPEYE AALGTKIYEA YLGRDLFFVL DATA SEQUENCE KDEETVAKIT PDFSALKALD LGVGVIVTAS GDSVDFVSRT FFPKLRINED DATA SEQUENCE PVCGSAHANL IPYWGKRLNQ TTLSAYQVSP RGGFLTCEVK ENRVIIGGTA DATA SEQUENCE KLFAKGEAYL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.526 176.300 0.376 0.000 1.140 1 M CA 0.000 55.486 55.300 0.311 0.000 0.988 1 M CB 0.000 32.743 32.600 0.238 0.000 1.302 2 S N 0.988 116.758 115.700 0.117 0.000 2.437 2 S HA 0.646 5.116 4.470 0.000 0.000 0.305 2 S C -1.723 172.784 174.600 -0.155 0.000 1.109 2 S CA -0.247 57.954 58.200 0.002 0.000 1.099 2 S CB 0.485 63.696 63.200 0.019 0.000 1.004 2 S HN 0.265 nan 8.310 nan 0.000 0.475 3 Y N 4.529 124.789 120.300 -0.067 0.000 2.363 3 Y HA 0.396 4.946 4.550 0.000 0.000 0.325 3 Y C -2.381 173.523 175.900 0.006 0.000 0.984 3 Y CA -2.332 55.804 58.100 0.061 0.000 1.248 3 Y CB 1.241 39.834 38.460 0.221 0.000 1.116 3 Y HN 0.509 nan 8.280 nan 0.000 0.470 4 P HA 0.066 nan 4.420 nan 0.000 0.267 4 P C -1.152 176.013 177.300 -0.226 0.000 1.200 4 P CA 0.327 63.333 63.100 -0.156 0.000 0.772 4 P CB 0.361 32.031 31.700 -0.050 0.000 0.855 5 Y N 0.354 120.312 120.300 -0.571 0.000 2.615 5 Y HA 0.768 5.318 4.550 0.000 0.000 0.341 5 Y C -1.723 173.764 175.900 -0.688 0.000 1.089 5 Y CA -1.462 56.192 58.100 -0.743 0.000 1.049 5 Y CB 0.955 38.646 38.460 -1.281 0.000 1.296 5 Y HN 0.268 nan 8.280 nan 0.000 0.470 6 Y N 1.579 121.799 120.300 -0.133 0.000 2.524 6 Y HA 0.672 5.222 4.550 0.000 0.000 0.347 6 Y C -1.049 174.892 175.900 0.067 0.000 1.005 6 Y CA -1.578 56.463 58.100 -0.098 0.000 1.025 6 Y CB 2.178 40.542 38.460 -0.160 0.000 1.275 6 Y HN 0.488 nan 8.280 nan 0.000 0.460 7 I N 3.965 124.678 120.570 0.238 0.000 2.411 7 I HA 0.428 4.598 4.170 0.000 0.000 0.284 7 I C -0.729 175.515 176.117 0.212 0.000 1.012 7 I CA -0.758 60.690 61.300 0.247 0.000 1.119 7 I CB 1.231 39.457 38.000 0.376 0.000 1.261 7 I HN 0.413 nan 8.210 nan 0.000 0.448 8 V N 5.362 125.348 119.914 0.120 0.000 2.680 8 V HA 0.608 4.728 4.120 0.000 0.000 0.309 8 V C -0.857 175.211 176.094 -0.044 0.000 1.052 8 V CA -0.511 61.788 62.300 -0.002 0.000 0.908 8 V CB 2.546 34.283 31.823 -0.143 0.000 1.001 8 V HN 0.567 nan 8.190 nan 0.000 0.431 9 D N 5.504 125.845 120.400 -0.098 0.000 2.428 9 D HA 0.549 5.189 4.640 0.000 0.000 0.221 9 D C 0.423 176.641 176.300 -0.137 0.000 1.123 9 D CA 0.342 54.297 54.000 -0.074 0.000 0.869 9 D CB 1.417 42.175 40.800 -0.071 0.000 1.032 9 D HN 0.984 nan 8.370 nan 0.000 0.506 10 A N 1.888 124.672 122.820 -0.061 0.000 2.440 10 A HA 0.385 4.705 4.320 0.000 0.000 0.251 10 A C 0.317 177.927 177.584 0.042 0.000 1.089 10 A CA -0.198 51.764 52.037 -0.125 0.000 0.779 10 A CB -0.202 18.802 19.000 0.007 0.000 1.022 10 A HN 0.631 nan 8.150 nan 0.000 0.492 11 F N -1.313 118.562 119.950 -0.124 0.000 2.926 11 F HA -0.206 4.322 4.527 0.000 0.000 0.288 11 F C 0.842 176.567 175.800 -0.125 0.000 0.756 11 F CA 0.864 58.791 58.000 -0.122 0.000 1.292 11 F CB -1.657 37.262 39.000 -0.135 0.000 1.482 11 F HN 0.948 nan 8.300 nan 0.000 0.400 12 A N -0.083 122.717 122.820 -0.033 0.000 2.365 12 A HA 0.669 4.989 4.320 0.000 0.000 0.318 12 A C 0.826 178.364 177.584 -0.076 0.000 1.091 12 A CA -0.311 51.705 52.037 -0.036 0.000 0.763 12 A CB 1.467 20.442 19.000 -0.042 0.000 1.248 12 A HN 0.323 nan 8.150 nan 0.000 0.442 13 E N 0.340 120.517 120.200 -0.038 0.000 2.250 13 E HA 0.005 4.356 4.350 0.000 0.000 0.192 13 E C 0.247 176.824 176.600 -0.040 0.000 0.986 13 E CA 0.908 57.280 56.400 -0.047 0.000 0.849 13 E CB 0.267 29.955 29.700 -0.021 0.000 0.797 13 E HN 0.838 nan 8.360 nan 0.000 0.482 14 E N -0.591 119.589 120.200 -0.032 0.000 2.416 14 E HA 0.339 4.689 4.350 0.000 0.000 0.273 14 E C -0.225 176.322 176.600 -0.088 0.000 0.935 14 E CA -0.975 55.398 56.400 -0.045 0.000 0.784 14 E CB 1.701 31.395 29.700 -0.009 0.000 1.301 14 E HN -0.073 nan 8.360 nan 0.000 0.454 15 V N -0.512 119.288 119.914 -0.191 0.000 3.237 15 V HA 0.213 4.333 4.120 0.000 0.000 0.305 15 V C 0.506 176.364 176.094 -0.394 0.000 1.096 15 V CA 0.335 62.413 62.300 -0.370 0.000 1.130 15 V CB -0.882 30.582 31.823 -0.597 0.000 1.048 15 V HN 1.050 nan 8.190 nan 0.000 0.484 16 F N -1.560 118.388 119.950 -0.003 0.000 2.656 16 F HA -0.205 4.322 4.527 0.000 0.000 0.381 16 F C 1.046 176.833 175.800 -0.021 0.000 0.603 16 F CA 1.402 59.379 58.000 -0.038 0.000 1.335 16 F CB -1.453 37.545 39.000 -0.003 0.000 1.836 16 F HN 0.641 nan 8.300 nan 0.000 0.290 17 K N 0.491 120.952 120.400 0.101 0.000 2.380 17 K HA 0.687 5.007 4.320 0.000 0.000 0.243 17 K C 1.012 177.631 176.600 0.030 0.000 1.071 17 K CA -0.356 55.976 56.287 0.076 0.000 0.942 17 K CB 1.210 33.758 32.500 0.081 0.000 1.324 17 K HN 0.067 nan 8.250 nan 0.000 0.517 18 G N 1.272 110.087 108.800 0.024 0.000 2.578 18 G HA2 -0.290 3.670 3.960 0.000 0.000 0.275 18 G HA3 -0.290 3.670 3.960 0.000 0.000 0.275 18 G C -0.564 174.338 174.900 0.004 0.000 1.271 18 G CA -0.053 45.060 45.100 0.023 0.000 0.941 18 G HN 0.574 nan 8.290 nan 0.000 0.564 19 N N 1.637 120.355 118.700 0.030 0.000 2.448 19 N HA 0.553 5.293 4.740 0.000 0.000 0.279 19 N C -2.603 172.957 175.510 0.083 0.000 1.025 19 N CA -1.616 51.411 53.050 -0.037 0.000 0.898 19 N CB 2.543 40.890 38.487 -0.234 0.000 1.303 19 N HN 0.437 nan 8.380 nan 0.000 0.495 20 P HA 0.387 nan 4.420 nan 0.000 0.278 20 P C -1.401 176.013 177.300 0.190 0.000 1.238 20 P CA -0.402 62.751 63.100 0.089 0.000 0.794 20 P CB 1.448 33.152 31.700 0.006 0.000 0.955 21 A N 1.822 124.725 122.820 0.140 0.000 2.604 21 A HA 0.703 5.023 4.320 0.000 0.000 0.295 21 A C -1.308 176.328 177.584 0.087 0.000 1.067 21 A CA -0.692 51.412 52.037 0.112 0.000 0.683 21 A CB 1.386 20.400 19.000 0.023 0.000 1.281 21 A HN 0.537 nan 8.150 nan 0.000 0.407 22 A N 0.429 123.297 122.820 0.080 0.000 2.317 22 A HA 0.741 5.061 4.320 0.000 0.000 0.327 22 A C -0.223 177.395 177.584 0.056 0.000 1.178 22 A CA -0.109 51.983 52.037 0.091 0.000 0.817 22 A CB 0.906 19.965 19.000 0.098 0.000 1.189 22 A HN 2.286 nan 8.150 nan 0.000 0.489 23 V N 2.216 122.168 119.914 0.063 0.000 2.588 23 V HA 0.768 4.888 4.120 0.000 0.000 0.304 23 V C -1.910 174.199 176.094 0.025 0.000 1.042 23 V CA -0.635 61.675 62.300 0.016 0.000 0.877 23 V CB 1.286 33.098 31.823 -0.018 0.000 0.996 23 V HN 0.706 nan 8.190 nan 0.000 0.425 24 Y N 4.243 124.426 120.300 -0.194 0.000 2.328 24 Y HA 0.622 5.172 4.550 0.000 0.000 0.333 24 Y C 0.180 176.060 175.900 -0.034 0.000 0.958 24 Y CA -0.768 57.300 58.100 -0.053 0.000 1.167 24 Y CB 2.168 40.563 38.460 -0.108 0.000 1.151 24 Y HN 0.573 nan 8.280 nan 0.000 0.470 25 V N 6.423 126.377 119.914 0.067 0.000 2.334 25 V HA 0.293 4.413 4.120 0.000 0.000 0.267 25 V C 0.021 176.113 176.094 -0.002 0.000 1.040 25 V CA -0.583 61.634 62.300 -0.137 0.000 0.866 25 V CB -0.086 31.351 31.823 -0.644 0.000 1.019 25 V HN 0.565 nan 8.190 nan 0.000 0.468 26 L N 4.177 125.394 121.223 -0.011 0.000 2.375 26 L HA 0.499 4.839 4.340 0.000 0.000 0.268 26 L C 1.436 178.251 176.870 -0.092 0.000 1.058 26 L CA -0.514 54.337 54.840 0.018 0.000 0.803 26 L CB 1.173 43.251 42.059 0.032 0.000 1.212 26 L HN 0.703 nan 8.230 nan 0.000 0.451 27 E N 0.998 121.168 120.200 -0.049 0.000 2.442 27 E HA 0.038 4.388 4.350 0.000 0.000 0.195 27 E C -0.318 176.220 176.600 -0.103 0.000 1.030 27 E CA 0.145 56.505 56.400 -0.067 0.000 0.869 27 E CB 0.255 29.936 29.700 -0.033 0.000 0.857 27 E HN 0.638 nan 8.360 nan 0.000 0.505 28 K N -0.510 119.822 120.400 -0.114 0.000 2.607 28 K HA 0.281 4.601 4.320 0.000 0.000 0.287 28 K C -1.731 174.818 176.600 -0.085 0.000 0.996 28 K CA -1.018 55.206 56.287 -0.105 0.000 0.876 28 K CB 0.361 32.866 32.500 0.009 0.000 1.496 28 K HN -0.024 nan 8.250 nan 0.000 0.415 29 W N 1.843 123.174 121.300 0.051 0.000 2.266 29 W HA 0.329 4.989 4.660 0.000 0.000 0.317 29 W C 0.087 176.612 176.519 0.010 0.000 1.310 29 W CA -0.713 56.650 57.345 0.031 0.000 1.207 29 W CB 0.684 30.150 29.460 0.011 0.000 1.199 29 W HN 0.236 nan 8.180 nan 0.000 0.544 30 L N 5.217 126.634 121.223 0.324 0.000 2.421 30 L HA 0.388 4.728 4.340 0.000 0.000 0.263 30 L C -1.741 175.139 176.870 0.017 0.000 1.122 30 L CA -2.042 52.859 54.840 0.101 0.000 0.804 30 L CB 0.263 42.293 42.059 -0.049 0.000 1.150 30 L HN 0.106 nan 8.230 nan 0.000 0.457 31 P HA -0.023 nan 4.420 nan 0.000 0.269 31 P C 0.137 177.342 177.300 -0.159 0.000 1.215 31 P CA -0.181 62.873 63.100 -0.077 0.000 0.780 31 P CB 0.634 32.293 31.700 -0.067 0.000 0.898 32 E N 3.158 123.279 120.200 -0.131 0.000 2.070 32 E HA -0.279 4.071 4.350 0.000 0.000 0.197 32 E C 1.720 178.199 176.600 -0.202 0.000 1.004 32 E CA 2.314 58.638 56.400 -0.127 0.000 0.805 32 E CB -1.024 28.655 29.700 -0.035 0.000 0.744 32 E HN 0.391 nan 8.360 nan 0.000 0.451 33 A N 0.471 123.203 122.820 -0.148 0.000 1.865 33 A HA -0.171 4.149 4.320 0.000 0.000 0.217 33 A C 2.595 180.043 177.584 -0.227 0.000 1.191 33 A CA 2.010 53.959 52.037 -0.146 0.000 0.623 33 A CB -1.015 17.928 19.000 -0.094 0.000 0.826 33 A HN 0.229 nan 8.150 nan 0.000 0.444 34 V N -0.004 119.763 119.914 -0.246 0.000 2.332 34 V HA -0.341 3.779 4.120 0.000 0.000 0.248 34 V C 2.637 178.456 176.094 -0.458 0.000 1.055 34 V CA 2.293 64.420 62.300 -0.289 0.000 1.038 34 V CB -0.792 30.878 31.823 -0.254 0.000 0.651 34 V HN 0.568 nan 8.190 nan 0.000 0.450 35 M N -0.721 118.453 119.600 -0.710 0.000 2.229 35 M HA -0.191 4.289 4.480 0.000 0.000 0.264 35 M C 2.346 177.964 176.300 -1.137 0.000 1.063 35 M CA 1.746 56.274 55.300 -1.286 0.000 1.114 35 M CB -0.383 31.079 32.600 -1.898 0.000 1.387 35 M HN 0.339 nan 8.290 nan 0.000 0.420 36 Q N 1.187 120.480 119.800 -0.845 0.000 2.046 36 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 36 Q C 1.339 177.211 176.000 -0.213 0.000 0.975 36 Q CA 1.948 57.505 55.803 -0.411 0.000 0.836 36 Q CB -0.291 28.362 28.738 -0.142 0.000 0.896 36 Q HN 0.540 nan 8.270 nan 0.000 0.428 37 N N -0.674 117.899 118.700 -0.211 0.000 2.223 37 N HA -0.112 4.628 4.740 0.000 0.000 0.185 37 N C 1.603 177.041 175.510 -0.119 0.000 1.016 37 N CA 1.191 54.161 53.050 -0.132 0.000 0.863 37 N CB -0.098 38.313 38.487 -0.126 0.000 0.983 37 N HN 0.274 nan 8.380 nan 0.000 0.429 38 I N 0.716 121.184 120.570 -0.169 0.000 2.315 38 I HA -0.202 3.968 4.170 0.000 0.000 0.248 38 I C 2.361 178.451 176.117 -0.045 0.000 1.117 38 I CA 0.577 61.804 61.300 -0.122 0.000 1.404 38 I CB -0.206 37.693 38.000 -0.169 0.000 1.071 38 I HN 0.168 nan 8.210 nan 0.000 0.419 39 A N 0.842 123.659 122.820 -0.006 0.000 1.930 39 A HA -0.106 4.214 4.320 0.000 0.000 0.217 39 A C 2.264 179.876 177.584 0.047 0.000 1.175 39 A CA 1.189 53.270 52.037 0.072 0.000 0.627 39 A CB -0.615 18.488 19.000 0.173 0.000 0.815 39 A HN 0.354 nan 8.150 nan 0.000 0.443 40 I N -0.749 119.831 120.570 0.017 0.000 2.202 40 I HA -0.215 3.955 4.170 0.000 0.000 0.242 40 I C 2.542 178.664 176.117 0.008 0.000 1.091 40 I CA 1.667 62.977 61.300 0.016 0.000 1.368 40 I CB -0.314 37.687 38.000 0.001 0.000 1.058 40 I HN 0.379 nan 8.210 nan 0.000 0.410 41 E N 2.324 122.518 120.200 -0.009 0.000 2.033 41 E HA -0.280 4.070 4.350 0.000 0.000 0.199 41 E C 1.625 178.223 176.600 -0.003 0.000 1.011 41 E CA 2.367 58.761 56.400 -0.010 0.000 0.815 41 E CB -0.356 29.328 29.700 -0.026 0.000 0.755 41 E HN 0.622 nan 8.360 nan 0.000 0.451 42 N N -0.014 118.681 118.700 -0.008 0.000 2.515 42 N HA -0.100 4.640 4.740 0.000 0.000 0.185 42 N C 0.185 175.705 175.510 0.018 0.000 1.109 42 N CA 0.895 53.943 53.050 -0.004 0.000 0.903 42 N CB -0.364 38.106 38.487 -0.028 0.000 0.969 42 N HN 0.202 nan 8.380 nan 0.000 0.450 43 N N -0.876 117.839 118.700 0.024 0.000 2.678 43 N HA -0.173 4.568 4.740 0.000 0.000 0.249 43 N C -1.128 174.404 175.510 0.036 0.000 1.119 43 N CA 0.519 53.587 53.050 0.030 0.000 0.718 43 N CB -1.243 37.257 38.487 0.022 0.000 1.060 43 N HN 0.464 nan 8.380 nan 0.000 0.552 44 L N -1.070 120.182 121.223 0.048 0.000 2.454 44 L HA 0.222 4.562 4.340 0.000 0.000 0.256 44 L C 1.843 178.760 176.870 0.078 0.000 1.136 44 L CA -0.170 54.705 54.840 0.057 0.000 0.804 44 L CB 0.755 42.854 42.059 0.066 0.000 1.181 44 L HN 0.070 nan 8.230 nan 0.000 0.469 45 S N -0.045 115.709 115.700 0.090 0.000 2.380 45 S HA -0.179 4.291 4.470 0.000 0.000 0.229 45 S C 0.393 175.078 174.600 0.142 0.000 1.050 45 S CA 1.658 59.925 58.200 0.112 0.000 1.100 45 S CB 0.017 63.309 63.200 0.153 0.000 0.984 45 S HN 0.656 nan 8.310 nan 0.000 0.434 46 E N -1.251 119.051 120.200 0.170 0.000 2.390 46 E HA 0.512 4.862 4.350 0.000 0.000 0.277 46 E C -1.470 175.218 176.600 0.147 0.000 0.939 46 E CA -0.368 56.132 56.400 0.166 0.000 0.769 46 E CB 2.279 32.059 29.700 0.134 0.000 1.251 46 E HN 0.024 nan 8.360 nan 0.000 0.450 47 T N 1.128 115.796 114.554 0.191 0.000 2.864 47 T HA 0.686 5.036 4.350 0.000 0.000 0.299 47 T C -0.935 173.804 174.700 0.066 0.000 1.011 47 T CA -0.644 61.500 62.100 0.074 0.000 0.975 47 T CB 1.087 69.978 68.868 0.038 0.000 0.962 47 T HN 0.484 nan 8.240 nan 0.000 0.448 48 A N 3.616 126.398 122.820 -0.063 0.000 2.290 48 A HA 0.819 5.139 4.320 0.000 0.000 0.310 48 A C -0.860 176.586 177.584 -0.230 0.000 1.202 48 A CA -0.467 51.534 52.037 -0.060 0.000 0.837 48 A CB 0.103 19.053 19.000 -0.082 0.000 1.139 48 A HN 0.714 nan 8.150 nan 0.000 0.509 49 F N 0.894 120.919 119.950 0.125 0.000 2.482 49 F HA 0.652 5.179 4.527 0.000 0.000 0.331 49 F C 0.681 176.558 175.800 0.127 0.000 1.115 49 F CA -0.225 57.888 58.000 0.188 0.000 0.955 49 F CB 2.645 41.852 39.000 0.344 0.000 1.136 49 F HN 0.509 nan 8.300 nan 0.000 0.452 50 T N 2.605 117.211 114.554 0.086 0.000 2.903 50 T HA 0.807 5.158 4.350 0.000 0.000 0.299 50 T C -1.760 172.761 174.700 -0.299 0.000 1.093 50 T CA -0.536 61.535 62.100 -0.048 0.000 1.002 50 T CB 1.383 70.258 68.868 0.013 0.000 1.127 50 T HN 0.360 nan 8.240 nan 0.000 0.488 51 V N 4.466 124.165 119.914 -0.358 0.000 2.612 51 V HA 0.472 4.592 4.120 0.000 0.000 0.301 51 V C -0.089 175.897 176.094 -0.180 0.000 1.059 51 V CA -1.220 60.827 62.300 -0.423 0.000 0.886 51 V CB 1.881 33.128 31.823 -0.960 0.000 1.007 51 V HN 0.918 nan 8.190 nan 0.000 0.426 52 K N 3.678 123.967 120.400 -0.184 0.000 2.419 52 K HA 0.136 4.456 4.320 0.000 0.000 0.282 52 K C -0.161 176.262 176.600 -0.295 0.000 1.056 52 K CA 0.359 56.357 56.287 -0.481 0.000 1.035 52 K CB 0.367 32.533 32.500 -0.558 0.000 0.921 52 K HN 0.754 nan 8.250 nan 0.000 0.472 53 E N 3.604 123.656 120.200 -0.247 0.000 2.489 53 E HA 0.193 4.543 4.350 0.000 0.000 0.232 53 E C 0.355 176.878 176.600 -0.129 0.000 0.990 53 E CA -0.218 56.112 56.400 -0.117 0.000 0.768 53 E CB 1.223 30.922 29.700 -0.002 0.000 1.270 53 E HN 1.022 nan 8.360 nan 0.000 0.423 54 G N 3.409 112.126 108.800 -0.139 0.000 3.127 54 G HA2 -0.407 3.553 3.960 0.000 0.000 0.280 54 G HA3 -0.407 3.553 3.960 0.000 0.000 0.280 54 G C 0.712 175.514 174.900 -0.164 0.000 1.491 54 G CA 0.508 45.538 45.100 -0.117 0.000 1.029 54 G HN 0.550 nan 8.290 nan 0.000 0.582 55 Q N -0.480 119.229 119.800 -0.152 0.000 2.164 55 Q HA 0.598 4.938 4.340 0.000 0.000 0.226 55 Q C 0.677 176.574 176.000 -0.171 0.000 0.813 55 Q CA 0.693 56.405 55.803 -0.151 0.000 0.978 55 Q CB 0.973 29.669 28.738 -0.071 0.000 1.149 55 Q HN 0.472 nan 8.270 nan 0.000 0.489 56 S N 0.057 115.648 115.700 -0.181 0.000 2.681 56 S HA 0.571 5.041 4.470 0.000 0.000 0.299 56 S C -1.381 173.072 174.600 -0.244 0.000 1.113 56 S CA -0.507 57.623 58.200 -0.118 0.000 1.013 56 S CB 0.718 63.917 63.200 -0.002 0.000 1.076 56 S HN 0.241 nan 8.310 nan 0.000 0.534 57 Y N 0.947 121.190 120.300 -0.095 0.000 2.328 57 Y HA 0.520 5.070 4.550 0.000 0.000 0.333 57 Y C 0.370 176.401 175.900 0.218 0.000 0.958 57 Y CA -0.775 57.331 58.100 0.010 0.000 1.167 57 Y CB 1.057 39.495 38.460 -0.036 0.000 1.151 57 Y HN 0.754 nan 8.280 nan 0.000 0.470 58 A N 5.674 128.675 122.820 0.302 0.000 2.444 58 A HA 0.370 4.690 4.320 0.000 0.000 0.273 58 A C -0.434 177.374 177.584 0.373 0.000 1.136 58 A CA -0.183 52.069 52.037 0.358 0.000 0.799 58 A CB -0.163 19.131 19.000 0.489 0.000 1.081 58 A HN 0.857 nan 8.150 nan 0.000 0.509 59 L N 2.418 123.729 121.223 0.147 0.000 2.360 59 L HA 0.743 5.083 4.340 0.000 0.000 0.271 59 L C 0.302 176.922 176.870 -0.416 0.000 1.057 59 L CA -0.723 53.974 54.840 -0.238 0.000 0.803 59 L CB 1.542 43.187 42.059 -0.690 0.000 1.207 59 L HN 0.865 nan 8.230 nan 0.000 0.445 60 R N 2.136 122.314 120.500 -0.536 0.000 2.515 60 R HA 0.368 4.708 4.340 0.000 0.000 0.278 60 R C -1.934 174.221 176.300 -0.241 0.000 1.107 60 R CA -0.323 55.573 56.100 -0.341 0.000 0.945 60 R CB 1.289 31.653 30.300 0.106 0.000 1.219 60 R HN 0.463 nan 8.270 nan 0.000 0.434 61 W N 5.096 126.400 121.300 0.007 0.000 2.666 61 W HA 0.530 5.191 4.660 0.000 0.000 0.334 61 W C -0.758 175.678 176.519 -0.138 0.000 1.051 61 W CA -0.748 56.628 57.345 0.052 0.000 1.224 61 W CB 1.449 30.888 29.460 -0.035 0.000 1.405 61 W HN 0.346 nan 8.180 nan 0.000 0.513 62 F N 0.805 120.969 119.950 0.356 0.000 2.578 62 F HA 0.363 4.890 4.527 0.001 0.000 0.311 62 F C 0.633 176.537 175.800 0.174 0.000 1.094 62 F CA -0.673 57.466 58.000 0.231 0.000 0.923 62 F CB 2.182 41.324 39.000 0.236 0.000 1.230 62 F HN 0.099 nan 8.300 nan 0.000 0.450 63 T N -1.054 113.671 114.554 0.284 0.000 2.937 63 T HA 0.451 4.801 4.350 0.000 0.000 0.283 63 T C -2.350 172.450 174.700 0.167 0.000 1.012 63 T CA -2.292 59.918 62.100 0.184 0.000 0.997 63 T CB 1.965 70.894 68.868 0.101 0.000 1.136 63 T HN 0.216 nan 8.240 nan 0.000 0.551 64 P HA 0.004 nan 4.420 nan 0.000 0.221 64 P C 1.130 178.475 177.300 0.076 0.000 1.145 64 P CA 0.943 64.093 63.100 0.084 0.000 0.795 64 P CB 0.183 31.917 31.700 0.057 0.000 0.775 65 E N -1.070 119.176 120.200 0.077 0.000 2.057 65 E HA -0.004 4.347 4.350 0.000 0.000 0.190 65 E C 1.050 177.698 176.600 0.080 0.000 0.969 65 E CA 0.609 57.045 56.400 0.061 0.000 0.812 65 E CB 0.293 30.018 29.700 0.041 0.000 0.777 65 E HN 0.087 nan 8.360 nan 0.000 0.455 66 R N 0.620 121.181 120.500 0.103 0.000 2.888 66 R HA 0.140 4.480 4.340 0.000 0.000 0.277 66 R C -1.597 174.746 176.300 0.073 0.000 0.981 66 R CA -0.548 55.626 56.100 0.123 0.000 0.841 66 R CB 0.203 30.540 30.300 0.061 0.000 1.405 66 R HN -0.031 nan 8.270 nan 0.000 0.472 67 E N 0.915 121.070 120.200 -0.074 0.000 2.344 67 E HA 0.283 4.633 4.350 0.000 0.000 0.270 67 E C -0.535 175.955 176.600 -0.182 0.000 1.021 67 E CA -0.465 55.697 56.400 -0.396 0.000 0.887 67 E CB 0.544 29.803 29.700 -0.735 0.000 0.997 67 E HN 0.331 nan 8.360 nan 0.000 0.429 68 I N 3.658 124.154 120.570 -0.123 0.000 2.676 68 I HA 0.090 4.261 4.170 0.000 0.000 0.309 68 I C 0.652 176.716 176.117 -0.087 0.000 0.990 68 I CA -0.301 60.939 61.300 -0.100 0.000 1.168 68 I CB 1.506 39.431 38.000 -0.125 0.000 1.343 68 I HN 0.640 nan 8.210 nan 0.000 0.482 69 D N 4.227 124.546 120.400 -0.136 0.000 2.219 69 D HA 0.015 4.656 4.640 0.000 0.000 0.205 69 D C 0.131 176.209 176.300 -0.369 0.000 0.970 69 D CA 1.372 55.298 54.000 -0.124 0.000 0.851 69 D CB 0.267 41.008 40.800 -0.100 0.000 0.943 69 D HN 0.376 nan 8.370 nan 0.000 0.488 70 L N -1.045 119.760 121.223 -0.697 0.000 2.940 70 L HA 0.207 4.547 4.340 0.000 0.000 0.247 70 L C -2.214 174.085 176.870 -0.952 0.000 0.970 70 L CA -0.435 53.634 54.840 -1.285 0.000 1.003 70 L CB 1.891 43.578 42.059 -0.620 0.000 1.552 70 L HN -0.166 nan 8.230 nan 0.000 0.432 71 C N 2.694 121.306 119.300 -1.148 0.000 2.599 71 C HA 0.525 4.985 4.460 0.000 0.000 0.354 71 C C 1.341 176.194 174.990 -0.228 0.000 1.092 71 C CA 0.006 58.726 59.018 -0.497 0.000 1.280 71 C CB 0.958 28.477 27.740 -0.368 0.000 1.829 71 C HN 1.069 nan 8.230 nan 0.000 0.454 72 G N 1.998 110.843 108.800 0.075 0.000 2.459 72 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 72 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 72 G C 1.219 176.290 174.900 0.285 0.000 1.183 72 G CA 1.895 47.175 45.100 0.300 0.000 0.776 72 G HN 1.019 nan 8.290 nan 0.000 0.552 73 H N -0.346 118.868 119.070 0.241 0.000 2.422 73 H HA 0.317 4.873 4.556 0.000 0.000 0.298 73 H C 2.445 177.849 175.328 0.126 0.000 1.098 73 H CA 1.327 57.533 56.048 0.264 0.000 1.315 73 H CB -0.293 29.622 29.762 0.255 0.000 1.382 73 H HN 0.334 nan 8.280 nan 0.000 0.523 74 A N 0.417 122.922 122.820 -0.524 0.000 2.066 74 A HA -0.066 4.254 4.320 0.000 0.000 0.218 74 A C 2.272 179.849 177.584 -0.012 0.000 1.157 74 A CA 1.392 53.266 52.037 -0.272 0.000 0.670 74 A CB -0.706 18.201 19.000 -0.154 0.000 0.804 74 A HN 0.532 nan 8.150 nan 0.000 0.453 75 T N -0.148 114.444 114.554 0.063 0.000 2.851 75 T HA -0.008 4.342 4.350 0.000 0.000 0.262 75 T C 1.846 176.526 174.700 -0.033 0.000 1.043 75 T CA 1.112 63.218 62.100 0.010 0.000 1.140 75 T CB -0.279 68.643 68.868 0.090 0.000 0.872 75 T HN 0.403 nan 8.240 nan 0.000 0.446 76 L N 0.881 122.113 121.223 0.015 0.000 2.046 76 L HA -0.069 4.271 4.340 0.000 0.000 0.208 76 L C 2.668 179.479 176.870 -0.099 0.000 1.077 76 L CA 1.517 56.341 54.840 -0.027 0.000 0.747 76 L CB -0.503 41.462 42.059 -0.156 0.000 0.896 76 L HN 0.257 nan 8.230 nan 0.000 0.432 77 A N -0.811 121.948 122.820 -0.102 0.000 1.877 77 A HA -0.217 4.103 4.320 0.000 0.000 0.216 77 A C 2.235 179.815 177.584 -0.008 0.000 1.186 77 A CA 2.352 54.340 52.037 -0.081 0.000 0.620 77 A CB -1.183 17.777 19.000 -0.067 0.000 0.822 77 A HN 0.491 nan 8.150 nan 0.000 0.443 78 T N 0.299 114.818 114.554 -0.058 0.000 2.788 78 T HA -0.020 4.330 4.350 0.000 0.000 0.268 78 T C 2.149 176.827 174.700 -0.037 0.000 1.044 78 T CA 1.522 63.565 62.100 -0.095 0.000 1.139 78 T CB -0.403 68.340 68.868 -0.208 0.000 0.867 78 T HN 0.601 nan 8.240 nan 0.000 0.454 79 A N 1.234 124.097 122.820 0.072 0.000 1.855 79 A HA 0.009 4.329 4.320 0.000 0.000 0.215 79 A C 1.990 179.696 177.584 0.204 0.000 1.191 79 A CA 1.331 53.492 52.037 0.207 0.000 0.613 79 A CB -1.055 18.211 19.000 0.443 0.000 0.829 79 A HN 0.487 nan 8.150 nan 0.000 0.442 80 F N 1.177 121.040 119.950 -0.145 0.000 2.087 80 F HA -0.257 4.270 4.527 0.000 0.000 0.299 80 F C 2.287 178.074 175.800 -0.022 0.000 1.100 80 F CA 2.572 60.379 58.000 -0.321 0.000 1.226 80 F CB -0.324 38.335 39.000 -0.568 0.000 0.983 80 F HN 0.151 nan 8.300 nan 0.000 0.479 81 V N -0.037 119.838 119.914 -0.064 0.000 2.667 81 V HA -0.161 3.959 4.120 0.000 0.000 0.252 81 V C 2.076 178.119 176.094 -0.086 0.000 1.065 81 V CA 1.820 64.008 62.300 -0.185 0.000 1.083 81 V CB -0.717 30.841 31.823 -0.442 0.000 0.692 81 V HN 0.491 nan 8.190 nan 0.000 0.468 82 L N -1.232 119.893 121.223 -0.163 0.000 2.072 82 L HA 0.012 4.352 4.340 0.000 0.000 0.205 82 L C 2.555 179.337 176.870 -0.147 0.000 1.079 82 L CA 1.936 56.639 54.840 -0.228 0.000 0.752 82 L CB -0.527 41.176 42.059 -0.593 0.000 0.906 82 L HN 0.283 nan 8.230 nan 0.000 0.436 83 F N 0.113 120.013 119.950 -0.083 0.000 2.186 83 F HA -0.187 4.340 4.527 0.000 0.000 0.299 83 F C 2.380 178.080 175.800 -0.167 0.000 1.090 83 F CA 1.178 59.142 58.000 -0.061 0.000 1.307 83 F CB -0.117 38.931 39.000 0.080 0.000 1.019 83 F HN 0.183 nan 8.300 nan 0.000 0.489 84 N N -1.858 116.758 118.700 -0.140 0.000 2.405 84 N HA -0.027 4.713 4.740 0.000 0.000 0.175 84 N C 0.541 175.617 175.510 -0.723 0.000 1.051 84 N CA 0.819 53.573 53.050 -0.493 0.000 0.899 84 N CB 0.226 38.202 38.487 -0.851 0.000 1.000 84 N HN 0.333 nan 8.380 nan 0.000 0.451 85 Y N -1.888 118.280 120.300 -0.220 0.000 2.448 85 Y HA 0.248 4.798 4.550 0.000 0.000 0.257 85 Y C 0.346 175.995 175.900 -0.418 0.000 1.089 85 Y CA -0.243 57.689 58.100 -0.281 0.000 1.245 85 Y CB 0.305 38.555 38.460 -0.350 0.000 1.282 85 Y HN -0.056 nan 8.280 nan 0.000 0.529 86 Y N -0.305 119.962 120.300 -0.055 0.000 2.660 86 Y HA 0.304 4.855 4.550 0.000 0.000 0.254 86 Y C 0.702 176.576 175.900 -0.043 0.000 1.176 86 Y CA -0.756 57.316 58.100 -0.046 0.000 1.195 86 Y CB 0.495 38.910 38.460 -0.076 0.000 1.190 86 Y HN -0.169 nan 8.280 nan 0.000 0.535 87 S N 1.187 116.899 115.700 0.020 0.000 3.310 87 S HA -0.134 4.336 4.470 0.000 0.000 0.381 87 S C -0.206 174.418 174.600 0.041 0.000 0.908 87 S CA 0.573 58.781 58.200 0.013 0.000 1.333 87 S CB -1.611 61.585 63.200 -0.006 0.000 0.931 87 S HN 0.369 nan 8.310 nan 0.000 0.570 88 V N -0.510 119.428 119.914 0.040 0.000 2.370 88 V HA 0.864 4.984 4.120 0.000 0.000 0.279 88 V C 1.003 177.154 176.094 0.095 0.000 1.029 88 V CA -0.130 62.188 62.300 0.030 0.000 0.870 88 V CB 1.277 33.028 31.823 -0.120 0.000 0.984 88 V HN 0.622 nan 8.190 nan 0.000 0.451 89 A N 3.857 126.720 122.820 0.072 0.000 1.898 89 A HA 0.065 4.385 4.320 0.000 0.000 0.214 89 A C 1.175 178.818 177.584 0.098 0.000 1.183 89 A CA 0.711 52.791 52.037 0.072 0.000 0.622 89 A CB -0.418 18.607 19.000 0.041 0.000 0.824 89 A HN 0.999 nan 8.150 nan 0.000 0.444 90 E N 1.129 121.389 120.200 0.100 0.000 2.415 90 E HA -0.034 4.317 4.350 0.000 0.000 0.262 90 E C 0.097 176.819 176.600 0.203 0.000 1.038 90 E CA 0.459 56.926 56.400 0.111 0.000 0.921 90 E CB 0.308 30.056 29.700 0.080 0.000 0.950 90 E HN 0.715 nan 8.360 nan 0.000 0.438 91 E N 1.595 121.874 120.200 0.132 0.000 2.511 91 E HA -0.013 4.337 4.350 0.000 0.000 0.196 91 E C -0.385 176.324 176.600 0.181 0.000 1.066 91 E CA 0.388 56.850 56.400 0.103 0.000 0.871 91 E CB 0.192 29.894 29.700 0.003 0.000 0.863 91 E HN 0.336 nan 8.360 nan 0.000 0.520 92 T N 1.185 115.844 114.554 0.175 0.000 2.921 92 T HA 0.377 4.727 4.350 0.000 0.000 0.297 92 T C -1.321 173.262 174.700 -0.195 0.000 1.013 92 T CA -0.761 61.379 62.100 0.068 0.000 0.990 92 T CB 1.750 70.591 68.868 -0.046 0.000 1.023 92 T HN -0.025 nan 8.240 nan 0.000 0.447 93 L N 4.035 125.119 121.223 -0.232 0.000 2.309 93 L HA 0.478 4.818 4.340 0.000 0.000 0.282 93 L C -0.391 176.042 176.870 -0.729 0.000 1.036 93 L CA -0.514 53.995 54.840 -0.552 0.000 0.806 93 L CB 0.710 42.376 42.059 -0.655 0.000 1.220 93 L HN 0.655 nan 8.230 nan 0.000 0.429 94 H N 4.831 123.680 119.070 -0.368 0.000 2.539 94 H HA 0.410 4.966 4.556 0.000 0.000 0.332 94 H C -0.935 174.188 175.328 -0.342 0.000 1.031 94 H CA -0.310 55.597 56.048 -0.236 0.000 1.206 94 H CB 1.027 30.738 29.762 -0.085 0.000 1.446 94 H HN 0.305 nan 8.280 nan 0.000 0.496 95 F N 0.717 120.792 119.950 0.209 0.000 2.507 95 F HA 0.282 4.809 4.527 0.000 0.000 0.327 95 F C 0.988 176.874 175.800 0.143 0.000 1.068 95 F CA -0.866 57.233 58.000 0.166 0.000 0.965 95 F CB 1.857 40.933 39.000 0.126 0.000 1.192 95 F HN 0.325 nan 8.300 nan 0.000 0.476 96 T N -1.392 113.354 114.554 0.320 0.000 3.390 96 T HA 0.404 4.755 4.350 0.000 0.000 0.351 96 T C -0.037 174.769 174.700 0.178 0.000 1.759 96 T CA -0.668 61.557 62.100 0.208 0.000 1.561 96 T CB -0.227 68.728 68.868 0.146 0.000 1.011 96 T HN 0.619 nan 8.240 nan 0.000 0.689 97 S N 2.096 117.910 115.700 0.190 0.000 2.640 97 S HA 0.119 4.590 4.470 0.000 0.000 0.262 97 S C 1.558 176.246 174.600 0.146 0.000 1.232 97 S CA -0.329 57.963 58.200 0.152 0.000 0.988 97 S CB 0.564 63.968 63.200 0.340 0.000 1.034 97 S HN 0.787 nan 8.310 nan 0.000 0.569 98 Q N -0.489 119.412 119.800 0.169 0.000 2.389 98 Q HA 0.146 4.486 4.340 0.000 0.000 0.204 98 Q C 0.772 176.845 176.000 0.121 0.000 0.944 98 Q CA 0.940 56.810 55.803 0.112 0.000 0.908 98 Q CB -0.233 28.551 28.738 0.077 0.000 1.002 98 Q HN 0.505 nan 8.270 nan 0.000 0.493 99 S N 0.808 116.615 115.700 0.177 0.000 2.552 99 S HA 0.442 4.912 4.470 0.000 0.000 0.246 99 S C 0.312 174.988 174.600 0.126 0.000 1.019 99 S CA 0.065 58.341 58.200 0.128 0.000 1.045 99 S CB 0.390 63.656 63.200 0.110 0.000 0.784 99 S HN 0.723 nan 8.310 nan 0.000 0.453 100 G N 3.249 112.125 108.800 0.125 0.000 2.814 100 G HA2 -0.156 3.804 3.960 0.000 0.000 0.677 100 G HA3 -0.156 3.804 3.960 0.000 0.000 0.677 100 G C -3.117 171.872 174.900 0.149 0.000 1.429 100 G CA -1.259 43.910 45.100 0.115 0.000 0.868 100 G HN 0.188 nan 8.290 nan 0.000 0.553 101 P HA 0.312 nan 4.420 nan 0.000 0.264 101 P C -0.051 177.367 177.300 0.196 0.000 1.183 101 P CA 0.428 63.628 63.100 0.166 0.000 0.763 101 P CB 0.447 32.216 31.700 0.116 0.000 0.807 102 L N 1.860 123.252 121.223 0.282 0.000 2.354 102 L HA 0.836 5.176 4.340 0.000 0.000 0.264 102 L C -0.077 177.019 176.870 0.377 0.000 1.008 102 L CA -1.033 53.988 54.840 0.301 0.000 0.819 102 L CB 2.282 44.545 42.059 0.340 0.000 1.339 102 L HN 0.361 nan 8.230 nan 0.000 0.420 103 A N 1.693 124.694 122.820 0.302 0.000 2.455 103 A HA 0.849 5.169 4.320 0.000 0.000 0.300 103 A C -1.346 176.388 177.584 0.250 0.000 1.040 103 A CA -0.500 51.689 52.037 0.253 0.000 0.697 103 A CB 1.904 21.044 19.000 0.232 0.000 1.265 103 A HN 0.343 nan 8.150 nan 0.000 0.407 104 V N 1.414 121.495 119.914 0.279 0.000 2.604 104 V HA 0.719 4.839 4.120 0.000 0.000 0.305 104 V C -0.126 176.173 176.094 0.343 0.000 1.043 104 V CA -0.424 62.089 62.300 0.355 0.000 0.888 104 V CB 2.130 34.256 31.823 0.504 0.000 0.995 104 V HN 0.931 nan 8.190 nan 0.000 0.429 105 T N 3.973 118.711 114.554 0.307 0.000 2.824 105 T HA 0.405 4.755 4.350 0.000 0.000 0.282 105 T C -0.465 174.293 174.700 0.096 0.000 0.993 105 T CA -0.621 61.597 62.100 0.197 0.000 0.967 105 T CB 1.414 70.345 68.868 0.104 0.000 0.960 105 T HN 0.669 nan 8.240 nan 0.000 0.441 106 K N 2.821 123.074 120.400 -0.246 0.000 2.234 106 K HA 0.387 4.707 4.320 0.000 0.000 0.277 106 K C -0.547 175.866 176.600 -0.312 0.000 1.038 106 K CA -0.579 55.348 56.287 -0.599 0.000 0.888 106 K CB 0.516 32.184 32.500 -1.387 0.000 1.091 106 K HN 0.445 nan 8.250 nan 0.000 0.467 107 K N 4.693 125.003 120.400 -0.150 0.000 2.616 107 K HA 0.083 4.403 4.320 0.000 0.000 0.241 107 K C -0.932 175.662 176.600 -0.009 0.000 0.961 107 K CA -0.248 56.005 56.287 -0.057 0.000 0.942 107 K CB 0.771 33.255 32.500 -0.027 0.000 1.153 107 K HN 0.890 nan 8.250 nan 0.000 0.452 108 E N 1.385 121.540 120.200 -0.075 0.000 3.009 108 E HA -0.269 4.081 4.350 0.000 0.000 0.298 108 E C -0.432 176.120 176.600 -0.081 0.000 1.399 108 E CA 1.737 58.121 56.400 -0.026 0.000 1.638 108 E CB -0.584 29.161 29.700 0.075 0.000 1.915 108 E HN 0.693 nan 8.360 nan 0.000 0.540 109 E N -0.703 119.511 120.200 0.023 0.000 2.437 109 E HA 0.213 4.563 4.350 0.000 0.000 0.189 109 E C -0.792 175.684 176.600 -0.206 0.000 1.054 109 E CA 0.034 56.397 56.400 -0.061 0.000 0.874 109 E CB 0.161 29.852 29.700 -0.016 0.000 1.011 109 E HN 0.223 nan 8.360 nan 0.000 0.474 110 Y N -0.720 119.402 120.300 -0.297 0.000 2.457 110 Y HA 0.415 4.965 4.550 0.000 0.000 0.333 110 Y C -0.654 174.816 175.900 -0.717 0.000 1.119 110 Y CA -0.854 57.035 58.100 -0.352 0.000 1.143 110 Y CB 0.986 39.281 38.460 -0.274 0.000 1.230 110 Y HN -0.109 nan 8.280 nan 0.000 0.469 111 Y N 1.238 121.441 120.300 -0.161 0.000 2.350 111 Y HA 0.447 4.997 4.550 0.000 0.000 0.338 111 Y C -1.333 174.438 175.900 -0.214 0.000 0.961 111 Y CA -1.455 56.600 58.100 -0.076 0.000 1.100 111 Y CB 0.919 39.360 38.460 -0.031 0.000 1.179 111 Y HN 0.415 nan 8.280 nan 0.000 0.454 112 Y N 3.512 123.910 120.300 0.164 0.000 2.331 112 Y HA 0.575 5.125 4.550 0.000 0.000 0.338 112 Y C -0.770 175.230 175.900 0.167 0.000 0.992 112 Y CA -0.922 57.273 58.100 0.158 0.000 1.121 112 Y CB 0.972 39.492 38.460 0.099 0.000 1.184 112 Y HN 0.388 nan 8.280 nan 0.000 0.469 113 L N 3.429 124.821 121.223 0.281 0.000 2.330 113 L HA 0.482 4.822 4.340 0.000 0.000 0.271 113 L C -0.642 176.291 176.870 0.105 0.000 1.013 113 L CA -0.919 54.016 54.840 0.159 0.000 0.816 113 L CB 1.732 43.895 42.059 0.173 0.000 1.287 113 L HN 0.683 nan 8.230 nan 0.000 0.435 114 D N -0.303 120.031 120.400 -0.110 0.000 2.362 114 D HA 0.688 5.328 4.640 0.000 0.000 0.247 114 D C -1.097 175.003 176.300 -0.333 0.000 1.050 114 D CA -0.313 53.653 54.000 -0.056 0.000 0.839 114 D CB 1.368 42.183 40.800 0.025 0.000 1.283 114 D HN 0.113 nan 8.370 nan 0.000 0.477 115 F N 0.253 120.288 119.950 0.142 0.000 2.588 115 F HA 0.487 5.014 4.527 0.000 0.000 0.314 115 F C -2.242 173.627 175.800 0.116 0.000 1.069 115 F CA -2.386 55.685 58.000 0.117 0.000 0.931 115 F CB 2.300 41.366 39.000 0.109 0.000 1.260 115 F HN 0.168 nan 8.300 nan 0.000 0.465 116 P HA -0.107 nan 4.420 nan 0.000 0.266 116 P C -1.032 176.399 177.300 0.218 0.000 1.195 116 P CA 0.174 63.405 63.100 0.218 0.000 0.768 116 P CB 0.412 32.214 31.700 0.170 0.000 0.838 117 Y N 4.333 124.688 120.300 0.092 0.000 2.585 117 Y HA 0.309 4.860 4.550 0.001 0.000 0.354 117 Y C 0.026 175.941 175.900 0.025 0.000 1.024 117 Y CA -0.115 58.023 58.100 0.062 0.000 1.321 117 Y CB -0.457 38.032 38.460 0.048 0.000 1.151 117 Y HN 0.165 nan 8.280 nan 0.000 0.525 118 I N 8.255 128.806 120.570 -0.031 0.000 2.464 118 I HA 0.140 4.310 4.170 0.000 0.000 0.277 118 I C -1.037 174.975 176.117 -0.176 0.000 1.040 118 I CA -0.968 60.317 61.300 -0.025 0.000 1.153 118 I CB 1.100 39.089 38.000 -0.019 0.000 1.274 118 I HN 0.387 nan 8.210 nan 0.000 0.469 119 L N 9.842 130.988 121.223 -0.128 0.000 2.418 119 L HA 0.403 4.743 4.340 0.000 0.000 0.274 119 L C -1.936 174.789 176.870 -0.242 0.000 1.135 119 L CA -1.112 53.589 54.840 -0.231 0.000 0.870 119 L CB 0.164 42.173 42.059 -0.083 0.000 1.154 119 L HN 0.320 nan 8.230 nan 0.000 0.462 120 P HA 0.102 nan 4.420 nan 0.000 0.275 120 P C -1.264 175.941 177.300 -0.159 0.000 1.227 120 P CA -0.365 62.527 63.100 -0.346 0.000 0.781 120 P CB 0.619 31.922 31.700 -0.662 0.000 0.906 121 E N 3.363 123.566 120.200 0.005 0.000 2.249 121 E HA 0.234 4.585 4.350 0.000 0.000 0.280 121 E C -0.110 176.615 176.600 0.210 0.000 1.016 121 E CA -1.012 55.456 56.400 0.113 0.000 0.830 121 E CB 0.828 30.559 29.700 0.052 0.000 1.081 121 E HN 0.251 nan 8.360 nan 0.000 0.395 122 R N 1.748 122.390 120.500 0.236 0.000 2.505 122 R HA -0.013 4.327 4.340 0.000 0.000 0.274 122 R C -0.282 176.005 176.300 -0.023 0.000 0.955 122 R CA 0.561 56.650 56.100 -0.018 0.000 1.109 122 R CB -0.298 29.983 30.300 -0.032 0.000 0.890 122 R HN 0.579 nan 8.270 nan 0.000 0.415 123 I N 4.381 124.908 120.570 -0.072 0.000 2.865 123 I HA 0.339 4.509 4.170 0.000 0.000 0.302 123 I C -2.229 173.912 176.117 0.041 0.000 1.140 123 I CA -2.639 58.680 61.300 0.032 0.000 1.021 123 I CB 2.355 40.420 38.000 0.108 0.000 1.233 123 I HN 0.421 nan 8.210 nan 0.000 0.427 124 P HA 0.321 nan 4.420 nan 0.000 0.271 124 P C -0.752 176.595 177.300 0.078 0.000 1.216 124 P CA 0.049 63.168 63.100 0.032 0.000 0.771 124 P CB 0.249 31.948 31.700 -0.001 0.000 0.864 125 I N 4.057 124.646 120.570 0.032 0.000 2.278 125 I HA 0.070 4.240 4.170 0.000 0.000 0.300 125 I C 0.421 176.467 176.117 -0.117 0.000 1.174 125 I CA -0.156 61.173 61.300 0.049 0.000 1.347 125 I CB -0.505 37.505 38.000 0.016 0.000 1.473 125 I HN 0.124 nan 8.210 nan 0.000 0.595 126 L N 8.248 129.248 121.223 -0.371 0.000 2.426 126 L HA 0.172 4.512 4.340 0.000 0.000 0.271 126 L C -0.823 175.813 176.870 -0.390 0.000 1.169 126 L CA -1.352 53.157 54.840 -0.552 0.000 0.836 126 L CB 0.365 41.794 42.059 -1.050 0.000 1.112 126 L HN 0.332 nan 8.230 nan 0.000 0.465 127 P HA -0.170 nan 4.420 nan 0.000 0.223 127 P C 0.901 178.115 177.300 -0.143 0.000 1.151 127 P CA 1.076 64.079 63.100 -0.162 0.000 0.787 127 P CB 0.126 31.750 31.700 -0.126 0.000 0.788 128 E N -1.498 118.593 120.200 -0.180 0.000 2.347 128 E HA -0.177 4.173 4.350 0.000 0.000 0.196 128 E C 1.407 178.019 176.600 0.020 0.000 1.008 128 E CA 0.645 56.990 56.400 -0.091 0.000 0.852 128 E CB -0.702 28.944 29.700 -0.090 0.000 0.783 128 E HN 0.168 nan 8.360 nan 0.000 0.505 129 Y N 1.999 122.201 120.300 -0.163 0.000 2.153 129 Y HA -0.012 4.538 4.550 0.000 0.000 0.289 129 Y C 2.044 177.741 175.900 -0.339 0.000 1.127 129 Y CA 0.813 58.736 58.100 -0.296 0.000 1.131 129 Y CB -0.557 37.612 38.460 -0.485 0.000 0.995 129 Y HN 0.112 nan 8.280 nan 0.000 0.505 130 E N -0.103 120.031 120.200 -0.109 0.000 2.265 130 E HA -0.136 4.214 4.350 0.000 0.000 0.196 130 E C 2.265 178.803 176.600 -0.103 0.000 0.996 130 E CA 0.766 57.087 56.400 -0.131 0.000 0.832 130 E CB -0.141 29.495 29.700 -0.107 0.000 0.756 130 E HN 0.384 nan 8.360 nan 0.000 0.491 131 A N 1.721 124.491 122.820 -0.084 0.000 1.855 131 A HA -0.040 4.280 4.320 0.000 0.000 0.215 131 A C 2.440 179.967 177.584 -0.095 0.000 1.191 131 A CA 1.499 53.489 52.037 -0.079 0.000 0.613 131 A CB -0.639 18.323 19.000 -0.063 0.000 0.829 131 A HN 0.284 nan 8.150 nan 0.000 0.442 132 A N -0.983 121.782 122.820 -0.091 0.000 1.933 132 A HA 0.007 4.327 4.320 0.000 0.000 0.218 132 A C 2.019 179.480 177.584 -0.205 0.000 1.175 132 A CA 1.705 53.664 52.037 -0.131 0.000 0.628 132 A CB -0.466 18.484 19.000 -0.084 0.000 0.814 132 A HN 0.391 nan 8.150 nan 0.000 0.444 133 L N -1.295 119.822 121.223 -0.177 0.000 2.131 133 L HA 0.175 4.515 4.340 0.000 0.000 0.206 133 L C 1.816 178.592 176.870 -0.156 0.000 1.087 133 L CA 1.552 56.283 54.840 -0.181 0.000 0.767 133 L CB -0.858 41.124 42.059 -0.129 0.000 0.917 133 L HN 0.705 nan 8.230 nan 0.000 0.441 134 G N -0.750 107.975 108.800 -0.125 0.000 2.182 134 G HA2 -0.229 3.731 3.960 0.000 0.000 0.248 134 G HA3 -0.229 3.731 3.960 0.000 0.000 0.248 134 G C 0.392 175.255 174.900 -0.062 0.000 1.042 134 G CA 0.473 45.514 45.100 -0.097 0.000 0.775 134 G HN 0.508 nan 8.290 nan 0.000 0.501 135 T N -1.595 112.928 114.554 -0.053 0.000 2.718 135 T HA 0.510 4.860 4.350 0.000 0.000 0.306 135 T C -0.933 173.763 174.700 -0.006 0.000 1.485 135 T CA -0.076 62.017 62.100 -0.012 0.000 0.997 135 T CB 1.296 70.174 68.868 0.016 0.000 1.504 135 T HN 0.523 nan 8.240 nan 0.000 0.497 136 K N 2.324 122.753 120.400 0.047 0.000 2.297 136 K HA 0.503 4.824 4.320 0.000 0.000 0.286 136 K C -0.600 176.089 176.600 0.148 0.000 1.053 136 K CA -0.379 55.931 56.287 0.039 0.000 0.940 136 K CB 0.252 32.749 32.500 -0.005 0.000 1.019 136 K HN 0.478 nan 8.250 nan 0.000 0.475 137 I N 6.221 126.824 120.570 0.055 0.000 2.306 137 I HA 0.060 4.230 4.170 0.000 0.000 0.288 137 I C 0.128 176.346 176.117 0.169 0.000 1.036 137 I CA -0.594 60.780 61.300 0.124 0.000 1.221 137 I CB 0.645 38.608 38.000 -0.061 0.000 1.385 137 I HN 0.745 nan 8.210 nan 0.000 0.472 138 Y N 4.030 124.359 120.300 0.047 0.000 2.263 138 Y HA 0.021 4.572 4.550 0.000 0.000 0.292 138 Y C 0.714 176.647 175.900 0.055 0.000 1.130 138 Y CA 0.521 58.653 58.100 0.054 0.000 1.179 138 Y CB 0.040 38.547 38.460 0.077 0.000 0.998 138 Y HN 0.474 nan 8.280 nan 0.000 0.532 139 E N -1.220 119.130 120.200 0.251 0.000 2.383 139 E HA 0.711 5.061 4.350 0.000 0.000 0.275 139 E C -1.289 175.378 176.600 0.112 0.000 0.918 139 E CA -0.957 55.512 56.400 0.114 0.000 0.764 139 E CB 2.405 32.229 29.700 0.207 0.000 1.252 139 E HN -0.033 nan 8.360 nan 0.000 0.449 140 A N 1.827 124.565 122.820 -0.137 0.000 2.449 140 A HA 0.803 5.124 4.320 0.000 0.000 0.302 140 A C -1.812 175.547 177.584 -0.376 0.000 1.048 140 A CA -0.454 51.609 52.037 0.044 0.000 0.708 140 A CB 0.831 20.004 19.000 0.288 0.000 1.274 140 A HN 0.567 nan 8.150 nan 0.000 0.410 141 Y N 0.215 120.568 120.300 0.089 0.000 2.655 141 Y HA 0.706 5.256 4.550 0.000 0.000 0.336 141 Y C -0.619 175.233 175.900 -0.080 0.000 1.154 141 Y CA -0.998 57.083 58.100 -0.031 0.000 1.055 141 Y CB 1.916 40.255 38.460 -0.201 0.000 1.295 141 Y HN 0.649 nan 8.280 nan 0.000 0.465 142 L N 0.709 121.980 121.223 0.080 0.000 2.422 142 L HA 0.886 5.226 4.340 0.000 0.000 0.264 142 L C -0.495 176.356 176.870 -0.033 0.000 0.984 142 L CA -0.006 54.836 54.840 0.003 0.000 0.819 142 L CB 1.813 43.885 42.059 0.022 0.000 1.330 142 L HN 0.918 nan 8.230 nan 0.000 0.410 143 G N 3.504 112.278 108.800 -0.043 0.000 3.255 143 G HA2 0.164 4.124 3.960 0.000 0.000 0.161 143 G HA3 0.164 4.124 3.960 0.000 0.000 0.161 143 G C 0.305 175.194 174.900 -0.019 0.000 1.173 143 G CA -0.108 44.964 45.100 -0.046 0.000 1.106 143 G HN 0.550 nan 8.290 nan 0.000 0.650 144 R N 0.649 121.143 120.500 -0.011 0.000 2.090 144 R HA 0.046 4.386 4.340 0.000 0.000 0.228 144 R C -0.469 175.842 176.300 0.018 0.000 1.110 144 R CA 1.319 57.427 56.100 0.013 0.000 0.973 144 R CB -0.288 30.027 30.300 0.025 0.000 0.869 144 R HN 0.502 nan 8.270 nan 0.000 0.440 145 D N -0.041 120.355 120.400 -0.008 0.000 2.423 145 D HA 0.220 4.860 4.640 0.000 0.000 0.235 145 D C -0.293 175.926 176.300 -0.135 0.000 1.011 145 D CA -0.703 53.261 54.000 -0.060 0.000 0.963 145 D CB 1.783 42.529 40.800 -0.089 0.000 1.349 145 D HN -0.039 nan 8.370 nan 0.000 0.508 146 L N 0.407 121.475 121.223 -0.258 0.000 2.467 146 L HA 0.194 4.534 4.340 0.000 0.000 0.270 146 L C -0.250 176.260 176.870 -0.599 0.000 1.205 146 L CA 0.055 54.604 54.840 -0.486 0.000 0.828 146 L CB 0.265 41.899 42.059 -0.708 0.000 1.101 146 L HN 0.307 nan 8.230 nan 0.000 0.479 147 F N 3.228 122.672 119.950 -0.842 0.000 2.716 147 F HA 0.452 4.979 4.527 0.001 0.000 0.354 147 F C -1.037 174.459 175.800 -0.506 0.000 1.168 147 F CA -0.541 57.102 58.000 -0.596 0.000 1.045 147 F CB 0.627 39.443 39.000 -0.306 0.000 1.311 147 F HN 0.095 nan 8.300 nan 0.000 0.477 148 F N 5.126 124.962 119.950 -0.189 0.000 2.443 148 F HA 0.652 5.179 4.527 0.000 0.000 0.335 148 F C -0.398 175.292 175.800 -0.183 0.000 1.104 148 F CA -1.472 56.472 58.000 -0.092 0.000 1.013 148 F CB 1.655 40.614 39.000 -0.067 0.000 1.136 148 F HN -0.054 nan 8.300 nan 0.000 0.470 149 V N 4.710 124.723 119.914 0.164 0.000 2.394 149 V HA 0.364 4.485 4.120 0.000 0.000 0.282 149 V C -0.169 176.003 176.094 0.131 0.000 1.031 149 V CA -0.561 61.786 62.300 0.078 0.000 0.881 149 V CB 1.246 33.136 31.823 0.112 0.000 0.982 149 V HN 0.473 nan 8.190 nan 0.000 0.451 150 L N 3.383 124.637 121.223 0.051 0.000 2.347 150 L HA 0.527 4.867 4.340 0.000 0.000 0.268 150 L C 1.518 178.213 176.870 -0.291 0.000 1.019 150 L CA -0.287 54.549 54.840 -0.006 0.000 0.806 150 L CB 0.652 42.737 42.059 0.044 0.000 1.339 150 L HN 0.591 nan 8.230 nan 0.000 0.463 151 K N -0.457 119.735 120.400 -0.347 0.000 1.987 151 K HA -0.148 4.172 4.320 0.000 0.000 0.216 151 K C -0.411 176.066 176.600 -0.206 0.000 1.051 151 K CA 2.100 58.112 56.287 -0.458 0.000 0.942 151 K CB 0.137 32.578 32.500 -0.098 0.000 0.722 151 K HN 0.872 nan 8.250 nan 0.000 0.444 152 D N -3.199 117.154 120.400 -0.078 0.000 2.838 152 D HA -0.017 4.623 4.640 0.000 0.000 0.334 152 D C 0.285 176.579 176.300 -0.010 0.000 1.315 152 D CA -0.666 53.318 54.000 -0.027 0.000 0.917 152 D CB 0.419 41.210 40.800 -0.016 0.000 1.435 152 D HN 0.085 nan 8.370 nan 0.000 0.517 153 E N -0.275 119.918 120.200 -0.012 0.000 2.106 153 E HA -0.222 4.128 4.350 0.000 0.000 0.192 153 E C 1.424 178.019 176.600 -0.009 0.000 0.984 153 E CA 1.033 57.423 56.400 -0.016 0.000 0.806 153 E CB 0.123 29.801 29.700 -0.036 0.000 0.750 153 E HN 0.541 nan 8.360 nan 0.000 0.458 154 E N -0.453 119.743 120.200 -0.008 0.000 2.118 154 E HA -0.179 4.171 4.350 0.000 0.000 0.195 154 E C 1.738 178.343 176.600 0.009 0.000 0.992 154 E CA 1.707 58.106 56.400 -0.002 0.000 0.804 154 E CB 0.074 29.774 29.700 -0.001 0.000 0.741 154 E HN 0.238 nan 8.360 nan 0.000 0.458 155 T N 0.131 114.692 114.554 0.012 0.000 2.857 155 T HA -0.073 4.277 4.350 0.000 0.000 0.266 155 T C 1.914 176.635 174.700 0.034 0.000 1.048 155 T CA 0.961 63.074 62.100 0.023 0.000 1.139 155 T CB -0.010 68.874 68.868 0.026 0.000 0.874 155 T HN 0.015 nan 8.240 nan 0.000 0.455 156 V N 1.814 121.748 119.914 0.033 0.000 2.307 156 V HA -0.148 3.972 4.120 0.000 0.000 0.245 156 V C 2.910 179.044 176.094 0.067 0.000 1.045 156 V CA 1.736 64.067 62.300 0.051 0.000 1.024 156 V CB -1.209 30.632 31.823 0.030 0.000 0.651 156 V HN 0.510 nan 8.190 nan 0.000 0.449 157 A N -0.371 122.476 122.820 0.045 0.000 1.877 157 A HA -0.225 4.095 4.320 0.000 0.000 0.216 157 A C 2.308 179.925 177.584 0.055 0.000 1.186 157 A CA 1.881 53.948 52.037 0.050 0.000 0.620 157 A CB -0.439 18.575 19.000 0.023 0.000 0.822 157 A HN 0.497 nan 8.150 nan 0.000 0.443 158 K N -0.162 120.261 120.400 0.037 0.000 2.148 158 K HA -0.004 4.316 4.320 0.000 0.000 0.204 158 K C 0.885 177.498 176.600 0.023 0.000 1.050 158 K CA 0.718 57.021 56.287 0.027 0.000 0.942 158 K CB -0.676 31.833 32.500 0.015 0.000 0.724 158 K HN 0.811 nan 8.250 nan 0.000 0.446 159 I N -0.494 120.093 120.570 0.029 0.000 2.872 159 I HA -0.034 4.137 4.170 0.000 0.000 0.291 159 I C 0.127 176.220 176.117 -0.039 0.000 1.216 159 I CA 0.527 61.823 61.300 -0.006 0.000 1.424 159 I CB 0.590 38.592 38.000 0.003 0.000 1.351 159 I HN -0.236 nan 8.210 nan 0.000 0.592 160 T N 5.882 120.361 114.554 -0.125 0.000 3.077 160 T HA 0.522 4.872 4.350 0.000 0.000 0.359 160 T C -2.345 172.118 174.700 -0.394 0.000 1.108 160 T CA -1.305 60.674 62.100 -0.201 0.000 1.170 160 T CB 0.300 69.106 68.868 -0.103 0.000 1.045 160 T HN 0.610 nan 8.240 nan 0.000 0.505 161 P HA 0.227 nan 4.420 nan 0.000 0.269 161 P C -0.551 176.169 177.300 -0.967 0.000 1.215 161 P CA -0.389 62.189 63.100 -0.871 0.000 0.780 161 P CB 0.481 31.440 31.700 -1.235 0.000 0.898 162 D N 1.719 121.770 120.400 -0.582 0.000 2.453 162 D HA 0.063 4.703 4.640 0.000 0.000 0.223 162 D C 0.553 176.650 176.300 -0.339 0.000 1.183 162 D CA -0.134 53.644 54.000 -0.370 0.000 0.933 162 D CB -0.375 40.306 40.800 -0.199 0.000 1.038 162 D HN 0.219 nan 8.370 nan 0.000 0.513 163 F N 1.215 121.090 119.950 -0.125 0.000 2.250 163 F HA -0.232 4.295 4.527 0.000 0.000 0.301 163 F C 2.665 178.437 175.800 -0.047 0.000 1.077 163 F CA 0.974 58.912 58.000 -0.103 0.000 1.348 163 F CB -0.065 38.883 39.000 -0.086 0.000 1.040 163 F HN 0.347 nan 8.300 nan 0.000 0.509 164 S N -0.136 115.627 115.700 0.106 0.000 2.436 164 S HA 0.016 4.487 4.470 0.000 0.000 0.228 164 S C 2.106 176.730 174.600 0.041 0.000 1.014 164 S CA 0.475 58.717 58.200 0.071 0.000 0.950 164 S CB -0.550 62.678 63.200 0.047 0.000 0.784 164 S HN 0.249 nan 8.310 nan 0.000 0.504 165 A N 1.885 124.708 122.820 0.005 0.000 1.929 165 A HA 0.299 4.620 4.320 0.000 0.000 0.216 165 A C 2.228 179.828 177.584 0.026 0.000 1.176 165 A CA 0.844 52.881 52.037 -0.000 0.000 0.628 165 A CB -0.691 18.285 19.000 -0.039 0.000 0.816 165 A HN 0.500 nan 8.150 nan 0.000 0.444 166 L N -0.645 120.591 121.223 0.022 0.000 2.072 166 L HA -0.137 4.203 4.340 0.000 0.000 0.205 166 L C 2.572 179.495 176.870 0.088 0.000 1.079 166 L CA 1.705 56.580 54.840 0.058 0.000 0.752 166 L CB -0.353 41.740 42.059 0.057 0.000 0.906 166 L HN 0.439 nan 8.230 nan 0.000 0.436 167 K N 0.535 120.992 120.400 0.094 0.000 2.211 167 K HA -0.181 4.139 4.320 0.000 0.000 0.204 167 K C 1.969 178.615 176.600 0.076 0.000 1.047 167 K CA 1.256 57.597 56.287 0.090 0.000 0.935 167 K CB 0.003 32.555 32.500 0.087 0.000 0.728 167 K HN 0.290 nan 8.250 nan 0.000 0.452 168 A N 1.149 124.012 122.820 0.070 0.000 2.016 168 A HA 0.087 4.407 4.320 0.000 0.000 0.217 168 A C 0.801 178.436 177.584 0.085 0.000 1.162 168 A CA 0.167 52.243 52.037 0.066 0.000 0.662 168 A CB -0.317 18.714 19.000 0.051 0.000 0.812 168 A HN 0.233 nan 8.150 nan 0.000 0.450 169 L N 0.670 121.960 121.223 0.111 0.000 2.543 169 L HA -0.040 4.300 4.340 0.000 0.000 0.285 169 L C 0.800 177.750 176.870 0.133 0.000 1.236 169 L CA -0.349 54.590 54.840 0.165 0.000 0.871 169 L CB 0.163 42.341 42.059 0.198 0.000 1.121 169 L HN 0.320 nan 8.230 nan 0.000 0.501 170 D N 1.915 122.403 120.400 0.147 0.000 2.137 170 D HA 0.054 4.694 4.640 0.000 0.000 0.202 170 D C 0.827 177.187 176.300 0.099 0.000 0.970 170 D CA 0.945 55.010 54.000 0.107 0.000 0.837 170 D CB 0.225 41.081 40.800 0.093 0.000 0.981 170 D HN 0.326 nan 8.370 nan 0.000 0.475 171 L N 0.363 121.661 121.223 0.125 0.000 2.436 171 L HA 0.357 4.697 4.340 0.000 0.000 0.265 171 L C 1.307 178.202 176.870 0.043 0.000 1.168 171 L CA -0.150 54.742 54.840 0.088 0.000 0.815 171 L CB 0.573 42.701 42.059 0.115 0.000 1.109 171 L HN 0.171 nan 8.230 nan 0.000 0.462 172 G N 1.317 110.133 108.800 0.026 0.000 2.877 172 G HA2 -0.175 3.785 3.960 0.000 0.000 0.279 172 G HA3 -0.175 3.785 3.960 0.000 0.000 0.279 172 G C 0.339 175.262 174.900 0.039 0.000 1.431 172 G CA -0.357 44.749 45.100 0.011 0.000 0.883 172 G HN 0.427 nan 8.290 nan 0.000 0.547 173 V N 0.817 120.768 119.914 0.062 0.000 2.922 173 V HA 0.525 4.645 4.120 0.000 0.000 0.242 173 V C 1.895 178.090 176.094 0.169 0.000 1.094 173 V CA 2.443 64.816 62.300 0.122 0.000 1.106 173 V CB -0.109 31.805 31.823 0.151 0.000 0.799 173 V HN 1.597 nan 8.190 nan 0.000 0.474 174 G N -0.696 108.151 108.800 0.078 0.000 3.222 174 G HA2 0.616 4.576 3.960 0.000 0.000 0.263 174 G HA3 0.616 4.576 3.960 0.000 0.000 0.263 174 G C -1.789 172.930 174.900 -0.302 0.000 1.312 174 G CA -0.365 44.593 45.100 -0.237 0.000 0.934 174 G HN -0.061 nan 8.290 nan 0.000 0.577 175 V N 0.430 120.069 119.914 -0.459 0.000 2.733 175 V HA 0.477 4.598 4.120 0.000 0.000 0.306 175 V C -0.759 175.070 176.094 -0.442 0.000 1.084 175 V CA -0.409 61.704 62.300 -0.311 0.000 0.905 175 V CB 1.628 33.478 31.823 0.045 0.000 1.010 175 V HN 0.587 nan 8.190 nan 0.000 0.424 176 I N 4.896 125.179 120.570 -0.479 0.000 2.530 176 I HA 0.736 4.906 4.170 0.000 0.000 0.297 176 I C -0.558 175.263 176.117 -0.494 0.000 1.011 176 I CA -1.091 59.890 61.300 -0.532 0.000 1.107 176 I CB 2.177 39.859 38.000 -0.530 0.000 1.285 176 I HN 0.508 nan 8.210 nan 0.000 0.436 177 V N 1.486 121.156 119.914 -0.408 0.000 2.656 177 V HA 0.831 4.951 4.120 0.000 0.000 0.307 177 V C -0.411 175.532 176.094 -0.251 0.000 1.051 177 V CA -0.150 62.018 62.300 -0.220 0.000 0.893 177 V CB 1.498 33.331 31.823 0.017 0.000 0.999 177 V HN 0.827 nan 8.190 nan 0.000 0.426 178 T N 1.455 115.895 114.554 -0.191 0.000 2.804 178 T HA 1.037 5.387 4.350 0.000 0.000 0.290 178 T C -0.227 174.556 174.700 0.138 0.000 1.099 178 T CA -0.390 61.697 62.100 -0.021 0.000 1.011 178 T CB 1.793 70.701 68.868 0.066 0.000 1.291 178 T HN 2.094 nan 8.240 nan 0.000 0.523 179 A N 0.299 123.273 122.820 0.256 0.000 2.549 179 A HA 0.618 4.938 4.320 0.000 0.000 0.297 179 A C -0.719 176.872 177.584 0.011 0.000 0.983 179 A CA -0.934 51.250 52.037 0.245 0.000 0.654 179 A CB 0.223 19.269 19.000 0.077 0.000 1.319 179 A HN 0.698 nan 8.150 nan 0.000 0.428 180 S N 0.781 116.541 115.700 0.099 0.000 2.525 180 S HA 0.431 4.902 4.470 0.000 0.000 0.285 180 S C 0.899 175.450 174.600 -0.082 0.000 1.283 180 S CA 0.517 58.682 58.200 -0.059 0.000 1.072 180 S CB 0.500 63.770 63.200 0.116 0.000 0.867 180 S HN 1.509 nan 8.310 nan 0.000 0.492 181 G N 2.031 110.750 108.800 -0.135 0.000 2.527 181 G HA2 0.169 4.129 3.960 0.000 0.000 0.248 181 G HA3 0.169 4.129 3.960 0.000 0.000 0.248 181 G C 0.260 175.131 174.900 -0.048 0.000 1.231 181 G CA -0.581 44.464 45.100 -0.092 0.000 0.838 181 G HN 0.643 nan 8.290 nan 0.000 0.570 182 D N 0.233 120.605 120.400 -0.047 0.000 2.162 182 D HA -0.019 4.621 4.640 0.000 0.000 0.203 182 D C 2.063 178.347 176.300 -0.027 0.000 0.967 182 D CA 1.290 55.271 54.000 -0.032 0.000 0.840 182 D CB 0.385 41.161 40.800 -0.039 0.000 0.972 182 D HN 0.305 nan 8.370 nan 0.000 0.482 183 S N -0.529 115.148 115.700 -0.037 0.000 2.666 183 S HA 0.223 4.693 4.470 0.000 0.000 0.239 183 S C 0.274 174.875 174.600 0.001 0.000 1.031 183 S CA -0.375 57.812 58.200 -0.023 0.000 1.015 183 S CB 1.932 65.107 63.200 -0.042 0.000 0.981 183 S HN -0.057 nan 8.310 nan 0.000 0.547 184 V N 1.104 121.013 119.914 -0.007 0.000 3.141 184 V HA 0.344 4.464 4.120 0.000 0.000 0.312 184 V C -0.189 175.880 176.094 -0.041 0.000 1.157 184 V CA -0.653 61.655 62.300 0.013 0.000 1.041 184 V CB 2.188 34.038 31.823 0.045 0.000 1.071 184 V HN 0.011 nan 8.190 nan 0.000 0.441 185 D N 1.251 121.617 120.400 -0.057 0.000 2.097 185 D HA 0.030 4.670 4.640 0.000 0.000 0.197 185 D C 0.001 176.216 176.300 -0.141 0.000 0.984 185 D CA 2.175 56.157 54.000 -0.030 0.000 0.826 185 D CB 0.063 40.912 40.800 0.081 0.000 0.973 185 D HN 0.429 nan 8.370 nan 0.000 0.460 186 F N -1.434 118.268 119.950 -0.413 0.000 2.678 186 F HA 0.500 5.027 4.527 0.000 0.000 0.308 186 F C -1.088 174.471 175.800 -0.402 0.000 1.118 186 F CA -1.491 56.062 58.000 -0.745 0.000 0.959 186 F CB 0.998 39.006 39.000 -1.653 0.000 1.305 186 F HN -0.228 nan 8.300 nan 0.000 0.443 187 V N 0.143 119.976 119.914 -0.135 0.000 3.046 187 V HA 0.996 5.116 4.120 0.000 0.000 0.316 187 V C -0.499 175.618 176.094 0.037 0.000 1.104 187 V CA -0.239 62.029 62.300 -0.052 0.000 1.006 187 V CB 1.006 32.812 31.823 -0.028 0.000 1.058 187 V HN 1.526 nan 8.190 nan 0.000 0.440 188 S N 1.502 117.204 115.700 0.004 0.000 2.672 188 S HA 0.853 5.323 4.470 0.000 0.000 0.271 188 S C -1.028 173.500 174.600 -0.119 0.000 1.171 188 S CA -1.175 56.983 58.200 -0.070 0.000 0.817 188 S CB 2.308 65.445 63.200 -0.104 0.000 1.150 188 S HN 0.991 nan 8.310 nan 0.000 0.478 189 R N 0.104 120.452 120.500 -0.254 0.000 2.561 189 R HA 0.624 4.964 4.340 0.000 0.000 0.266 189 R C -1.643 174.227 176.300 -0.717 0.000 1.091 189 R CA -0.472 55.401 56.100 -0.377 0.000 0.927 189 R CB 2.285 32.412 30.300 -0.288 0.000 1.240 189 R HN 0.966 nan 8.270 nan 0.000 0.449 190 T N -0.359 113.778 114.554 -0.695 0.000 2.812 190 T HA 0.675 5.025 4.350 0.000 0.000 0.282 190 T C -0.714 173.512 174.700 -0.790 0.000 0.990 190 T CA -0.654 60.984 62.100 -0.769 0.000 0.960 190 T CB 0.624 69.313 68.868 -0.298 0.000 0.948 190 T HN 0.214 nan 8.240 nan 0.000 0.438 191 F N 2.306 121.988 119.950 -0.448 0.000 2.469 191 F HA 0.686 5.213 4.527 0.000 0.000 0.332 191 F C -0.367 175.041 175.800 -0.654 0.000 1.103 191 F CA -2.045 55.776 58.000 -0.298 0.000 0.979 191 F CB 1.369 40.386 39.000 0.027 0.000 1.137 191 F HN 0.564 nan 8.300 nan 0.000 0.463 192 F N 3.127 123.159 119.950 0.137 0.000 2.566 192 F HA 0.294 4.821 4.527 0.000 0.000 0.347 192 F C -1.775 174.049 175.800 0.039 0.000 1.515 192 F CA -1.442 56.593 58.000 0.059 0.000 1.103 192 F CB 0.651 39.650 39.000 -0.002 0.000 1.385 192 F HN 0.235 nan 8.300 nan 0.000 0.560 193 P HA -0.175 nan 4.420 nan 0.000 0.220 193 P C 1.065 178.428 177.300 0.106 0.000 1.148 193 P CA 1.351 64.517 63.100 0.109 0.000 0.803 193 P CB 0.310 32.101 31.700 0.152 0.000 0.782 194 K N -0.801 119.675 120.400 0.126 0.000 2.280 194 K HA -0.053 4.267 4.320 0.000 0.000 0.202 194 K C 1.056 177.711 176.600 0.091 0.000 1.047 194 K CA 0.808 57.156 56.287 0.102 0.000 0.942 194 K CB -0.246 32.318 32.500 0.106 0.000 0.739 194 K HN 0.146 nan 8.250 nan 0.000 0.457 195 L N 0.525 121.816 121.223 0.114 0.000 2.872 195 L HA 0.210 4.550 4.340 0.000 0.000 0.245 195 L C 1.010 177.910 176.870 0.049 0.000 1.211 195 L CA 0.404 55.287 54.840 0.071 0.000 1.013 195 L CB -0.418 41.675 42.059 0.056 0.000 1.326 195 L HN 0.182 nan 8.230 nan 0.000 0.525 196 R N 0.002 120.531 120.500 0.048 0.000 3.789 196 R HA -0.256 4.085 4.340 0.000 0.000 0.414 196 R C 0.169 176.473 176.300 0.007 0.000 0.593 196 R CA 1.538 57.651 56.100 0.023 0.000 1.562 196 R CB -1.591 28.718 30.300 0.016 0.000 2.091 196 R HN 0.322 nan 8.270 nan 0.000 0.382 197 I N 3.091 123.680 120.570 0.032 0.000 2.293 197 I HA 0.036 4.206 4.170 0.000 0.000 0.299 197 I C 1.217 177.347 176.117 0.021 0.000 1.153 197 I CA -0.373 60.942 61.300 0.025 0.000 1.302 197 I CB 0.656 38.683 38.000 0.044 0.000 1.460 197 I HN 0.174 nan 8.210 nan 0.000 0.552 198 N N 3.861 122.472 118.700 -0.149 0.000 2.060 198 N HA -0.213 4.527 4.740 0.000 0.000 0.195 198 N C 0.561 175.918 175.510 -0.255 0.000 1.028 198 N CA 1.466 54.245 53.050 -0.450 0.000 0.861 198 N CB 0.076 38.022 38.487 -0.901 0.000 1.029 198 N HN 0.691 nan 8.380 nan 0.000 0.428 199 E N -0.075 120.076 120.200 -0.081 0.000 2.287 199 E HA 0.116 4.467 4.350 0.000 0.000 0.274 199 E C -1.965 174.678 176.600 0.072 0.000 0.896 199 E CA -0.559 55.914 56.400 0.121 0.000 0.788 199 E CB 0.990 30.830 29.700 0.234 0.000 1.244 199 E HN -0.094 nan 8.360 nan 0.000 0.408 200 D N 5.060 125.529 120.400 0.116 0.000 2.312 200 D HA 0.194 4.834 4.640 0.000 0.000 0.252 200 D C -1.758 174.515 176.300 -0.046 0.000 1.150 200 D CA -2.303 51.712 54.000 0.026 0.000 0.870 200 D CB 1.867 42.715 40.800 0.079 0.000 1.153 200 D HN 0.254 nan 8.370 nan 0.000 0.457 201 P HA -0.087 nan 4.420 nan 0.000 0.216 201 P C -0.465 176.750 177.300 -0.142 0.000 1.150 201 P CA 0.783 63.828 63.100 -0.091 0.000 0.837 201 P CB 0.404 32.049 31.700 -0.091 0.000 0.786 202 V N -1.409 118.381 119.914 -0.206 0.000 2.637 202 V HA 0.135 4.255 4.120 0.000 0.000 0.274 202 V C -0.796 175.140 176.094 -0.264 0.000 1.004 202 V CA -0.709 61.420 62.300 -0.284 0.000 0.894 202 V CB 1.141 32.685 31.823 -0.464 0.000 1.046 202 V HN -0.044 nan 8.190 nan 0.000 0.467 203 C N 3.943 123.156 119.300 -0.144 0.000 2.281 203 C HA 0.566 5.026 4.460 0.000 0.000 0.336 203 C C 1.896 176.817 174.990 -0.114 0.000 1.217 203 C CA 0.633 59.590 59.018 -0.103 0.000 1.730 203 C CB -0.041 27.704 27.740 0.009 0.000 2.338 203 C HN 1.086 nan 8.230 nan 0.000 0.521 204 G N 2.980 111.674 108.800 -0.177 0.000 2.408 204 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 204 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 204 G C 1.705 176.166 174.900 -0.731 0.000 1.150 204 G CA 1.129 46.054 45.100 -0.291 0.000 0.776 204 G HN 0.832 nan 8.290 nan 0.000 0.542 205 S N 1.228 116.419 115.700 -0.849 0.000 2.419 205 S HA 0.053 4.523 4.470 0.000 0.000 0.235 205 S C 2.476 176.821 174.600 -0.424 0.000 1.019 205 S CA 1.365 59.021 58.200 -0.906 0.000 0.982 205 S CB -0.372 62.626 63.200 -0.336 0.000 0.789 205 S HN 0.566 nan 8.310 nan 0.000 0.490 206 A N 1.325 124.005 122.820 -0.234 0.000 2.067 206 A HA -0.020 4.301 4.320 0.000 0.000 0.219 206 A C 1.713 179.167 177.584 -0.216 0.000 1.158 206 A CA 1.233 53.180 52.037 -0.150 0.000 0.661 206 A CB -0.884 18.044 19.000 -0.121 0.000 0.801 206 A HN 0.660 nan 8.150 nan 0.000 0.452 207 H N -0.720 118.227 119.070 -0.205 0.000 2.556 207 H HA 0.295 4.851 4.556 0.000 0.000 0.268 207 H C 2.083 177.370 175.328 -0.068 0.000 0.996 207 H CA 0.624 56.626 56.048 -0.078 0.000 1.157 207 H CB 0.005 29.735 29.762 -0.053 0.000 1.355 207 H HN 0.524 nan 8.280 nan 0.000 0.597 208 A N 0.437 123.218 122.820 -0.066 0.000 1.968 208 A HA -0.136 4.184 4.320 0.000 0.000 0.217 208 A C 1.908 179.412 177.584 -0.134 0.000 1.169 208 A CA 1.398 53.410 52.037 -0.041 0.000 0.638 208 A CB 0.067 19.061 19.000 -0.010 0.000 0.812 208 A HN 0.341 nan 8.150 nan 0.000 0.446 209 N N -0.262 118.362 118.700 -0.127 0.000 2.368 209 N HA 0.033 4.773 4.740 0.000 0.000 0.178 209 N C 1.544 176.964 175.510 -0.151 0.000 1.021 209 N CA 0.537 53.460 53.050 -0.212 0.000 0.875 209 N CB -0.307 38.099 38.487 -0.135 0.000 1.020 209 N HN 0.208 nan 8.380 nan 0.000 0.433 210 L N 1.769 123.015 121.223 0.037 0.000 1.970 210 L HA -0.045 4.295 4.340 0.000 0.000 0.212 210 L C 2.263 179.119 176.870 -0.022 0.000 1.071 210 L CA 1.302 56.189 54.840 0.078 0.000 0.751 210 L CB -1.189 40.802 42.059 -0.114 0.000 0.889 210 L HN 0.111 nan 8.230 nan 0.000 0.432 211 I N -0.178 120.417 120.570 0.041 0.000 2.127 211 I HA -0.255 3.915 4.170 0.000 0.000 0.241 211 I C -0.153 175.914 176.117 -0.083 0.000 1.075 211 I CA 1.424 62.775 61.300 0.085 0.000 1.334 211 I CB -1.702 36.407 38.000 0.182 0.000 1.040 211 I HN 0.201 nan 8.210 nan 0.000 0.405 212 P HA -0.238 nan 4.420 nan 0.000 0.214 212 P C 1.682 178.803 177.300 -0.298 0.000 1.163 212 P CA 1.575 64.331 63.100 -0.573 0.000 0.889 212 P CB -0.180 30.932 31.700 -0.980 0.000 0.790 213 Y N -1.177 118.852 120.300 -0.452 0.000 2.081 213 Y HA -0.234 4.316 4.550 0.000 0.000 0.280 213 Y C 1.994 177.601 175.900 -0.488 0.000 1.163 213 Y CA 1.696 59.459 58.100 -0.561 0.000 1.135 213 Y CB -1.086 36.922 38.460 -0.754 0.000 0.970 213 Y HN -0.062 nan 8.280 nan 0.000 0.498 214 W N -0.127 121.039 121.300 -0.223 0.000 2.584 214 W HA 0.087 4.747 4.660 0.001 0.000 0.264 214 W C 2.569 179.002 176.519 -0.143 0.000 1.264 214 W CA 1.007 58.211 57.345 -0.236 0.000 1.306 214 W CB -0.664 28.555 29.460 -0.401 0.000 1.110 214 W HN 0.184 nan 8.180 nan 0.000 0.606 215 G N 0.393 109.237 108.800 0.073 0.000 2.394 215 G HA2 -0.238 3.722 3.960 0.000 0.000 0.214 215 G HA3 -0.238 3.722 3.960 0.000 0.000 0.214 215 G C 1.457 176.367 174.900 0.016 0.000 1.176 215 G CA 1.106 46.264 45.100 0.096 0.000 0.786 215 G HN 0.213 nan 8.290 nan 0.000 0.533 216 K N 0.182 120.535 120.400 -0.078 0.000 2.002 216 K HA -0.040 4.280 4.320 0.000 0.000 0.209 216 K C 2.534 179.026 176.600 -0.180 0.000 1.048 216 K CA 0.960 57.177 56.287 -0.118 0.000 0.930 216 K CB -0.216 32.183 32.500 -0.169 0.000 0.714 216 K HN 0.130 nan 8.250 nan 0.000 0.438 217 R N 0.696 120.984 120.500 -0.354 0.000 2.081 217 R HA -0.071 4.270 4.340 0.000 0.000 0.235 217 R C 2.103 178.340 176.300 -0.105 0.000 1.131 217 R CA 1.331 57.221 56.100 -0.350 0.000 0.960 217 R CB -0.149 29.704 30.300 -0.744 0.000 0.856 217 R HN 0.306 nan 8.270 nan 0.000 0.436 218 L N -0.037 121.193 121.223 0.012 0.000 2.509 218 L HA 0.063 4.403 4.340 0.000 0.000 0.222 218 L C 0.491 177.408 176.870 0.077 0.000 1.123 218 L CA 0.187 55.096 54.840 0.116 0.000 0.856 218 L CB -0.300 41.903 42.059 0.240 0.000 0.985 218 L HN 0.392 nan 8.230 nan 0.000 0.456 219 N N 1.557 120.283 118.700 0.044 0.000 2.699 219 N HA -0.180 4.561 4.740 0.000 0.000 0.257 219 N C -0.559 174.989 175.510 0.064 0.000 1.077 219 N CA 0.133 53.207 53.050 0.040 0.000 0.702 219 N CB -0.286 38.218 38.487 0.028 0.000 0.886 219 N HN 0.492 nan 8.380 nan 0.000 0.549 220 Q N -1.011 118.840 119.800 0.085 0.000 2.456 220 Q HA 0.338 4.678 4.340 0.000 0.000 0.284 220 Q C 0.189 176.253 176.000 0.106 0.000 1.061 220 Q CA -0.757 55.103 55.803 0.096 0.000 0.799 220 Q CB 1.535 30.344 28.738 0.118 0.000 1.445 220 Q HN 0.163 nan 8.270 nan 0.000 0.411 221 T N -0.521 114.091 114.554 0.096 0.000 3.033 221 T HA 0.037 4.387 4.350 0.000 0.000 0.248 221 T C 0.474 175.245 174.700 0.118 0.000 1.040 221 T CA 0.916 63.077 62.100 0.101 0.000 1.133 221 T CB 0.257 69.169 68.868 0.074 0.000 0.895 221 T HN 0.761 nan 8.240 nan 0.000 0.465 222 T N 1.106 115.725 114.554 0.109 0.000 2.807 222 T HA 0.776 5.126 4.350 0.000 0.000 0.279 222 T C -0.930 173.848 174.700 0.130 0.000 0.993 222 T CA -0.873 61.295 62.100 0.114 0.000 0.970 222 T CB 1.594 70.512 68.868 0.084 0.000 0.950 222 T HN -0.025 nan 8.240 nan 0.000 0.441 223 L N 2.102 123.412 121.223 0.145 0.000 2.393 223 L HA 0.705 5.045 4.340 0.000 0.000 0.260 223 L C 0.108 177.002 176.870 0.041 0.000 1.002 223 L CA -0.984 53.946 54.840 0.150 0.000 0.818 223 L CB 2.659 44.905 42.059 0.311 0.000 1.369 223 L HN 0.912 nan 8.230 nan 0.000 0.412 224 S N 0.519 116.213 115.700 -0.011 0.000 2.489 224 S HA 0.942 5.412 4.470 0.000 0.000 0.291 224 S C -0.395 173.973 174.600 -0.386 0.000 1.151 224 S CA -0.563 57.581 58.200 -0.092 0.000 1.082 224 S CB 1.816 65.109 63.200 0.155 0.000 1.019 224 S HN 0.840 nan 8.310 nan 0.000 0.492 225 A N 1.841 124.260 122.820 -0.669 0.000 2.479 225 A HA 0.833 5.153 4.320 0.000 0.000 0.296 225 A C -1.750 175.534 177.584 -0.501 0.000 1.121 225 A CA -0.871 50.630 52.037 -0.892 0.000 0.743 225 A CB 1.354 19.550 19.000 -1.340 0.000 1.323 225 A HN 1.018 nan 8.150 nan 0.000 0.415 226 Y N 0.191 120.232 120.300 -0.431 0.000 2.298 226 Y HA 0.372 4.922 4.550 0.000 0.000 0.322 226 Y C -0.263 175.547 175.900 -0.150 0.000 1.138 226 Y CA -0.165 57.826 58.100 -0.182 0.000 1.127 226 Y CB 1.707 40.154 38.460 -0.022 0.000 1.178 226 Y HN 0.769 nan 8.280 nan 0.000 0.428 227 Q N 5.115 124.820 119.800 -0.160 0.000 2.348 227 Q HA 0.230 4.570 4.340 0.000 0.000 0.251 227 Q C -0.439 175.617 176.000 0.092 0.000 1.113 227 Q CA -0.188 55.581 55.803 -0.057 0.000 0.902 227 Q CB 0.898 29.548 28.738 -0.147 0.000 1.333 227 Q HN 0.642 nan 8.270 nan 0.000 0.457 228 V N 5.072 125.101 119.914 0.192 0.000 2.159 228 V HA 0.037 4.158 4.120 0.000 0.000 0.296 228 V C 0.027 176.194 176.094 0.122 0.000 1.762 228 V CA 0.274 62.703 62.300 0.216 0.000 1.708 228 V CB -0.977 30.918 31.823 0.120 0.000 1.484 228 V HN 0.815 nan 8.190 nan 0.000 0.512 229 S N 3.464 119.223 115.700 0.099 0.000 2.634 229 S HA 0.427 4.897 4.470 0.000 0.000 0.261 229 S C -1.221 173.437 174.600 0.097 0.000 1.271 229 S CA -0.773 57.474 58.200 0.078 0.000 0.985 229 S CB 0.661 63.879 63.200 0.029 0.000 0.968 229 S HN 0.402 nan 8.310 nan 0.000 0.568 230 P HA -0.067 nan 4.420 nan 0.000 0.215 230 P C 1.426 178.774 177.300 0.079 0.000 1.153 230 P CA 1.257 64.403 63.100 0.077 0.000 0.853 230 P CB 0.039 31.778 31.700 0.064 0.000 0.788 231 R N -1.244 119.297 120.500 0.068 0.000 2.115 231 R HA 0.184 4.524 4.340 0.000 0.000 0.226 231 R C 1.146 177.506 176.300 0.099 0.000 1.100 231 R CA 0.858 57.001 56.100 0.071 0.000 0.980 231 R CB -0.836 29.486 30.300 0.037 0.000 0.875 231 R HN 0.231 nan 8.270 nan 0.000 0.445 232 G N -0.360 108.506 108.800 0.110 0.000 2.814 232 G HA2 0.064 4.024 3.960 0.000 0.000 0.677 232 G HA3 0.064 4.024 3.960 0.000 0.000 0.677 232 G C -0.344 174.511 174.900 -0.076 0.000 1.429 232 G CA -0.653 44.558 45.100 0.185 0.000 0.868 232 G HN 0.604 nan 8.290 nan 0.000 0.553 233 G N -1.162 107.322 108.800 -0.526 0.000 2.405 233 G HA2 0.631 4.591 3.960 0.000 0.000 0.312 233 G HA3 0.631 4.591 3.960 0.000 0.000 0.312 233 G C -1.043 173.308 174.900 -0.915 0.000 1.579 233 G CA 0.244 45.029 45.100 -0.525 0.000 0.933 233 G HN 1.733 nan 8.290 nan 0.000 0.628 234 F N 2.097 121.667 119.950 -0.634 0.000 2.397 234 F HA 0.885 5.412 4.527 0.001 0.000 0.331 234 F C -0.735 174.997 175.800 -0.112 0.000 1.090 234 F CA -1.111 56.645 58.000 -0.406 0.000 1.065 234 F CB 1.453 40.396 39.000 -0.095 0.000 1.184 234 F HN 0.350 nan 8.300 nan 0.000 0.499 235 L N 4.085 124.601 121.223 -1.178 0.000 2.470 235 L HA 0.342 4.683 4.340 0.000 0.000 0.268 235 L C -0.449 175.846 176.870 -0.958 0.000 0.964 235 L CA -0.537 53.852 54.840 -0.753 0.000 0.839 235 L CB 1.867 43.531 42.059 -0.658 0.000 1.276 235 L HN 0.563 nan 8.230 nan 0.000 0.403 236 T N 2.078 116.377 114.554 -0.426 0.000 2.744 236 T HA 0.568 4.918 4.350 0.000 0.000 0.291 236 T C -0.515 174.158 174.700 -0.044 0.000 0.957 236 T CA -0.105 61.875 62.100 -0.201 0.000 1.002 236 T CB 0.063 68.928 68.868 -0.006 0.000 0.919 236 T HN 0.663 nan 8.240 nan 0.000 0.468 237 C N 4.683 123.977 119.300 -0.009 0.000 2.435 237 C HA 0.759 5.219 4.460 0.000 0.000 0.333 237 C C 0.088 175.171 174.990 0.154 0.000 1.202 237 C CA -0.881 58.203 59.018 0.111 0.000 1.830 237 C CB 0.969 28.812 27.740 0.172 0.000 2.326 237 C HN 0.930 nan 8.230 nan 0.000 0.507 238 E N 0.724 121.033 120.200 0.183 0.000 2.308 238 E HA 0.566 4.917 4.350 0.000 0.000 0.275 238 E C -1.800 174.910 176.600 0.184 0.000 0.890 238 E CA -0.324 56.174 56.400 0.163 0.000 0.754 238 E CB 1.961 31.741 29.700 0.132 0.000 1.207 238 E HN 0.501 nan 8.360 nan 0.000 0.426 239 V N 4.113 124.134 119.914 0.179 0.000 2.370 239 V HA 0.411 4.532 4.120 0.000 0.000 0.279 239 V C 0.008 176.203 176.094 0.169 0.000 1.029 239 V CA -0.435 61.998 62.300 0.222 0.000 0.870 239 V CB 1.284 33.258 31.823 0.252 0.000 0.984 239 V HN 0.605 nan 8.190 nan 0.000 0.451 240 K N 2.362 122.869 120.400 0.179 0.000 2.313 240 K HA 0.590 4.910 4.320 0.000 0.000 0.235 240 K C -0.734 175.894 176.600 0.047 0.000 1.035 240 K CA -1.084 55.263 56.287 0.100 0.000 0.868 240 K CB 1.566 34.125 32.500 0.098 0.000 1.232 240 K HN 0.510 nan 8.250 nan 0.000 0.459 241 E N 1.412 121.603 120.200 -0.015 0.000 2.299 241 E HA 0.033 4.383 4.350 0.000 0.000 0.272 241 E C -0.592 175.957 176.600 -0.084 0.000 1.043 241 E CA 0.558 56.897 56.400 -0.102 0.000 0.895 241 E CB 0.120 29.781 29.700 -0.064 0.000 1.011 241 E HN 0.540 nan 8.360 nan 0.000 0.432 242 N N 1.988 120.582 118.700 -0.177 0.000 2.741 242 N HA -0.246 4.494 4.740 0.000 0.000 0.250 242 N C -1.140 174.450 175.510 0.133 0.000 1.115 242 N CA 0.960 53.990 53.050 -0.033 0.000 0.724 242 N CB -0.294 38.181 38.487 -0.019 0.000 1.090 242 N HN 0.373 nan 8.380 nan 0.000 0.558 243 R N -0.999 119.633 120.500 0.220 0.000 2.644 243 R HA 0.576 4.916 4.340 0.000 0.000 0.257 243 R C -1.664 174.813 176.300 0.296 0.000 1.082 243 R CA -0.300 55.946 56.100 0.243 0.000 0.927 243 R CB 1.048 31.440 30.300 0.152 0.000 1.258 243 R HN 0.091 nan 8.270 nan 0.000 0.459 244 V N 1.653 121.736 119.914 0.282 0.000 2.769 244 V HA 0.752 4.872 4.120 0.000 0.000 0.312 244 V C -0.560 175.701 176.094 0.279 0.000 1.061 244 V CA -0.800 61.661 62.300 0.268 0.000 0.931 244 V CB 2.149 34.105 31.823 0.221 0.000 1.010 244 V HN 0.528 nan 8.190 nan 0.000 0.433 245 I N 5.178 125.904 120.570 0.260 0.000 2.433 245 I HA 0.561 4.731 4.170 0.000 0.000 0.292 245 I C -0.187 176.111 176.117 0.301 0.000 1.001 245 I CA -0.581 60.889 61.300 0.284 0.000 1.119 245 I CB 1.611 39.760 38.000 0.250 0.000 1.289 245 I HN 0.873 nan 8.210 nan 0.000 0.438 246 I N 1.962 122.729 120.570 0.329 0.000 2.433 246 I HA 0.905 5.075 4.170 0.000 0.000 0.292 246 I C -0.024 176.201 176.117 0.181 0.000 1.001 246 I CA -0.544 60.895 61.300 0.233 0.000 1.119 246 I CB 2.151 40.264 38.000 0.189 0.000 1.289 246 I HN 0.557 nan 8.210 nan 0.000 0.438 247 G N 3.357 112.154 108.800 -0.006 0.000 2.530 247 G HA2 0.749 4.709 3.960 0.000 0.000 0.316 247 G HA3 0.749 4.709 3.960 0.000 0.000 0.316 247 G C -0.759 174.143 174.900 0.004 0.000 1.298 247 G CA -0.920 43.908 45.100 -0.453 0.000 0.948 247 G HN 1.068 nan 8.290 nan 0.000 0.486 248 G N 0.253 109.008 108.800 -0.074 0.000 2.696 248 G HA2 0.712 4.672 3.960 0.000 0.000 0.295 248 G HA3 0.712 4.672 3.960 0.000 0.000 0.295 248 G C 0.019 174.727 174.900 -0.320 0.000 1.398 248 G CA 0.009 45.052 45.100 -0.095 0.000 0.920 248 G HN 0.921 nan 8.290 nan 0.000 0.492 249 T N -1.534 112.769 114.554 -0.419 0.000 2.771 249 T HA 0.782 5.132 4.350 0.000 0.000 0.290 249 T C 0.382 174.895 174.700 -0.311 0.000 1.005 249 T CA 0.248 62.120 62.100 -0.379 0.000 0.944 249 T CB 1.583 70.199 68.868 -0.419 0.000 1.147 249 T HN 1.930 nan 8.240 nan 0.000 0.534 250 A N 0.105 122.737 122.820 -0.314 0.000 2.612 250 A HA 0.743 5.063 4.320 0.000 0.000 0.293 250 A C -1.280 175.973 177.584 -0.552 0.000 1.075 250 A CA -0.959 50.726 52.037 -0.586 0.000 0.680 250 A CB 1.620 19.959 19.000 -1.101 0.000 1.279 250 A HN 0.619 nan 8.150 nan 0.000 0.411 251 K N 1.330 121.409 120.400 -0.535 0.000 2.535 251 K HA 0.344 4.664 4.320 0.000 0.000 0.250 251 K C -1.556 174.935 176.600 -0.181 0.000 0.948 251 K CA -0.450 55.680 56.287 -0.262 0.000 0.796 251 K CB 1.912 34.334 32.500 -0.130 0.000 1.216 251 K HN 0.714 nan 8.250 nan 0.000 0.432 252 L N 4.808 126.057 121.223 0.043 0.000 2.361 252 L HA 0.124 4.464 4.340 0.000 0.000 0.278 252 L C 0.777 177.707 176.870 0.099 0.000 1.113 252 L CA 0.164 55.101 54.840 0.161 0.000 0.849 252 L CB 0.225 42.474 42.059 0.315 0.000 1.155 252 L HN 0.674 nan 8.230 nan 0.000 0.452 253 F N 4.966 124.901 119.950 -0.027 0.000 2.274 253 F HA 0.358 4.886 4.527 0.000 0.000 0.288 253 F C 0.625 176.411 175.800 -0.024 0.000 1.069 253 F CA 0.558 58.524 58.000 -0.057 0.000 1.343 253 F CB 0.360 39.334 39.000 -0.043 0.000 1.089 253 F HN 0.442 nan 8.300 nan 0.000 0.517 254 A N 0.372 123.087 122.820 -0.174 0.000 2.606 254 A HA 0.600 4.920 4.320 0.000 0.000 0.293 254 A C -1.377 176.069 177.584 -0.230 0.000 1.082 254 A CA -0.767 51.099 52.037 -0.285 0.000 0.685 254 A CB 1.370 20.215 19.000 -0.258 0.000 1.284 254 A HN 0.157 nan 8.150 nan 0.000 0.408 255 K N 0.656 120.813 120.400 -0.406 0.000 2.501 255 K HA 0.678 4.998 4.320 0.000 0.000 0.252 255 K C -0.241 175.873 176.600 -0.809 0.000 0.934 255 K CA 0.149 55.992 56.287 -0.739 0.000 0.797 255 K CB 2.099 34.202 32.500 -0.661 0.000 1.270 255 K HN 1.523 nan 8.250 nan 0.000 0.431 256 G N 2.133 110.173 108.800 -1.268 0.000 2.604 256 G HA2 0.356 4.316 3.960 0.000 0.000 0.242 256 G HA3 0.356 4.316 3.960 0.000 0.000 0.242 256 G C -1.667 172.638 174.900 -0.991 0.000 1.208 256 G CA -0.628 43.868 45.100 -1.005 0.000 0.912 256 G HN 0.513 nan 8.290 nan 0.000 0.502 257 E N -0.752 119.130 120.200 -0.530 0.000 2.321 257 E HA 0.577 4.927 4.350 0.000 0.000 0.278 257 E C -0.615 175.918 176.600 -0.111 0.000 0.902 257 E CA -0.802 55.425 56.400 -0.289 0.000 0.758 257 E CB 2.492 31.969 29.700 -0.372 0.000 1.213 257 E HN 0.749 nan 8.360 nan 0.000 0.426 258 A N 2.415 125.274 122.820 0.065 0.000 2.295 258 A HA 0.686 5.007 4.320 0.000 0.000 0.318 258 A C -1.421 176.047 177.584 -0.194 0.000 1.134 258 A CA -0.361 51.699 52.037 0.037 0.000 0.827 258 A CB 0.399 19.547 19.000 0.247 0.000 1.136 258 A HN 0.567 nan 8.150 nan 0.000 0.493 259 Y N 0.913 121.331 120.300 0.196 0.000 2.364 259 Y HA 0.620 5.170 4.550 0.000 0.000 0.340 259 Y C 0.077 176.039 175.900 0.102 0.000 0.975 259 Y CA -0.420 57.789 58.100 0.181 0.000 1.089 259 Y CB 1.586 40.123 38.460 0.128 0.000 1.192 259 Y HN 0.533 nan 8.280 nan 0.000 0.454 260 L N 0.000 121.371 121.223 0.246 0.000 2.949 260 L HA 0.000 4.340 4.340 0.000 0.000 0.249 260 L CA 0.000 54.901 54.840 0.102 0.000 0.813 260 L CB 0.000 42.011 42.059 -0.081 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502