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 1av8_1_B DATA FIRST_RESID 1 DATA SEQUENCE AYTTFSQTKN DQLKEPMFFG QPVNVARYDQ QKYDIFEKLI EKQLSFFWRP DATA SEQUENCE EEVDVSRDRI DYQALPEHEK HIFISNLKYQ TLLDSIQGRS PNVALLPLIS DATA SEQUENCE IPELETWVET WAFSETIHSR SYTHIIRNIV NDPSVVFDDI VTNEQIQKRA DATA SEQUENCE EGISSYYDEL IEMTSYWHLL GEGTHTVNGK TVTVSLRELK KKLYLCLMSV DATA SEQUENCE NALEAIRFYV SFACSFAFAE RELMEGNAKI IRLIARDEAL HLTGTQHMLN DATA SEQUENCE LLRSGADDPE MAEIAEECKQ ECYDLFVQAA QQEKDWADYL FRDGSMIGLN DATA SEQUENCE KDILCQYVEY ITNIRMQAVG LDLPFQTRSN PIPWINTWLV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.395 177.584 -0.315 0.000 1.274 1 A CA 0.000 51.918 52.037 -0.198 0.000 0.836 1 A CB 0.000 18.868 19.000 -0.220 0.000 0.831 2 Y N 1.228 121.220 120.300 -0.513 0.000 2.342 2 Y HA 0.659 5.210 4.550 0.002 0.000 0.334 2 Y C 0.087 175.833 175.900 -0.256 0.000 1.067 2 Y CA 0.418 58.194 58.100 -0.540 0.000 1.128 2 Y CB 1.474 39.475 38.460 -0.766 0.000 1.200 2 Y HN 0.134 nan 8.280 nan 0.000 0.464 3 T N 3.150 117.059 114.554 -1.075 0.000 2.886 3 T HA 0.224 4.575 4.350 0.002 0.000 0.292 3 T C 0.632 174.865 174.700 -0.778 0.000 1.012 3 T CA -0.011 61.691 62.100 -0.663 0.000 0.982 3 T CB 0.965 69.621 68.868 -0.353 0.000 1.018 3 T HN 0.784 nan 8.240 nan 0.000 0.451 4 T N 1.646 115.997 114.554 -0.339 0.000 3.113 4 T HA 0.194 4.546 4.350 0.002 0.000 0.263 4 T C 0.174 174.881 174.700 0.012 0.000 1.143 4 T CA 0.333 62.368 62.100 -0.109 0.000 1.090 4 T CB -0.337 68.557 68.868 0.043 0.000 0.922 4 T HN 0.459 nan 8.240 nan 0.000 0.521 5 F N 2.815 122.654 119.950 -0.185 0.000 3.361 5 F HA 0.372 4.900 4.527 0.002 0.000 0.390 5 F C -0.286 175.432 175.800 -0.136 0.000 1.251 5 F CA -1.360 56.562 58.000 -0.131 0.000 1.260 5 F CB 0.986 39.933 39.000 -0.088 0.000 1.847 5 F HN 0.126 nan 8.300 nan 0.000 0.673 6 S N 3.356 118.758 115.700 -0.496 0.000 2.516 6 S HA 0.119 4.590 4.470 0.002 0.000 0.282 6 S C 0.721 175.115 174.600 -0.343 0.000 1.286 6 S CA -0.443 57.551 58.200 -0.343 0.000 1.066 6 S CB 1.395 64.412 63.200 -0.305 0.000 0.884 6 S HN 0.827 nan 8.310 nan 0.000 0.491 7 Q N 1.672 121.402 119.800 -0.116 0.000 2.389 7 Q HA 0.013 4.354 4.340 0.002 0.000 0.204 7 Q C 0.093 176.067 176.000 -0.043 0.000 0.944 7 Q CA 0.568 56.369 55.803 -0.004 0.000 0.908 7 Q CB -0.055 28.707 28.738 0.040 0.000 1.002 7 Q HN 0.719 nan 8.270 nan 0.000 0.493 8 T N 2.318 116.824 114.554 -0.080 0.000 2.799 8 T HA 0.070 4.422 4.350 0.002 0.000 0.296 8 T C -0.092 174.564 174.700 -0.074 0.000 0.947 8 T CA -0.058 62.005 62.100 -0.061 0.000 1.141 8 T CB 0.652 69.485 68.868 -0.057 0.000 0.891 8 T HN 0.088 nan 8.240 nan 0.000 0.533 9 K N 4.433 124.806 120.400 -0.045 0.000 2.368 9 K HA 0.141 4.462 4.320 0.002 0.000 0.282 9 K C 0.174 176.747 176.600 -0.044 0.000 1.035 9 K CA -0.456 55.804 56.287 -0.044 0.000 0.973 9 K CB 0.284 32.773 32.500 -0.019 0.000 0.957 9 K HN 0.770 nan 8.250 nan 0.000 0.474 10 N N 1.989 120.656 118.700 -0.054 0.000 2.647 10 N HA 0.102 4.843 4.740 0.002 0.000 0.266 10 N C -1.779 173.706 175.510 -0.041 0.000 1.373 10 N CA -0.860 52.164 53.050 -0.042 0.000 0.807 10 N CB 1.335 39.794 38.487 -0.046 0.000 1.513 10 N HN 0.441 nan 8.380 nan 0.000 0.505 11 D N 0.360 120.742 120.400 -0.031 0.000 2.411 11 D HA 0.173 4.814 4.640 0.002 0.000 0.225 11 D C 0.620 176.898 176.300 -0.037 0.000 1.156 11 D CA -0.031 53.950 54.000 -0.032 0.000 0.874 11 D CB 0.700 41.486 40.800 -0.024 0.000 1.034 11 D HN 0.437 nan 8.370 nan 0.000 0.502 12 Q N 2.369 122.139 119.800 -0.049 0.000 2.234 12 Q HA -0.117 4.225 4.340 0.002 0.000 0.206 12 Q C 1.746 177.712 176.000 -0.056 0.000 0.980 12 Q CA 0.959 56.729 55.803 -0.055 0.000 0.869 12 Q CB 0.272 28.967 28.738 -0.071 0.000 0.912 12 Q HN 0.625 nan 8.270 nan 0.000 0.436 13 L N -0.029 121.159 121.223 -0.059 0.000 2.291 13 L HA -0.119 4.222 4.340 0.002 0.000 0.214 13 L C 1.454 178.279 176.870 -0.075 0.000 1.120 13 L CA 0.738 55.530 54.840 -0.080 0.000 0.799 13 L CB -0.046 41.971 42.059 -0.071 0.000 0.925 13 L HN 0.012 nan 8.230 nan 0.000 0.446 14 K N -0.556 119.819 120.400 -0.042 0.000 2.374 14 K HA 0.128 4.449 4.320 0.002 0.000 0.196 14 K C 0.300 176.903 176.600 0.005 0.000 1.023 14 K CA 0.123 56.399 56.287 -0.019 0.000 1.103 14 K CB 0.172 32.667 32.500 -0.008 0.000 0.848 14 K HN 0.091 nan 8.250 nan 0.000 0.528 15 E N 1.377 121.578 120.200 0.002 0.000 2.319 15 E HA 0.190 4.541 4.350 0.002 0.000 0.268 15 E C -2.320 174.320 176.600 0.067 0.000 1.050 15 E CA -2.049 54.373 56.400 0.036 0.000 0.878 15 E CB 0.673 30.385 29.700 0.020 0.000 1.066 15 E HN -0.003 nan 8.360 nan 0.000 0.406 16 P HA 0.156 nan 4.420 nan 0.000 0.276 16 P C 0.613 178.003 177.300 0.150 0.000 1.252 16 P CA -0.204 63.005 63.100 0.183 0.000 0.802 16 P CB 0.855 32.696 31.700 0.234 0.000 1.035 17 M N -0.152 119.558 119.600 0.184 0.000 2.149 17 M HA -0.088 4.394 4.480 0.002 0.000 0.261 17 M C 0.292 176.379 176.300 -0.356 0.000 1.064 17 M CA 2.140 57.398 55.300 -0.071 0.000 1.102 17 M CB -0.421 32.151 32.600 -0.047 0.000 1.369 17 M HN 0.268 nan 8.290 nan 0.000 0.408 18 F N -2.417 117.609 119.950 0.127 0.000 2.611 18 F HA 0.366 4.894 4.527 0.002 0.000 0.324 18 F C 0.166 176.061 175.800 0.158 0.000 1.061 18 F CA -1.033 56.960 58.000 -0.011 0.000 0.954 18 F CB 0.947 39.845 39.000 -0.170 0.000 1.301 18 F HN -0.024 nan 8.300 nan 0.000 0.482 19 F N -0.915 119.261 119.950 0.376 0.000 2.935 19 F HA -0.225 4.303 4.527 0.002 0.000 0.317 19 F C 1.207 177.202 175.800 0.326 0.000 0.699 19 F CA 0.505 58.704 58.000 0.332 0.000 1.127 19 F CB -1.893 37.195 39.000 0.145 0.000 1.491 19 F HN 0.579 nan 8.300 nan 0.000 0.337 20 G N -0.593 108.417 108.800 0.349 0.000 2.546 20 G HA2 0.319 4.281 3.960 0.002 0.000 0.239 20 G HA3 0.319 4.281 3.960 0.002 0.000 0.239 20 G C -0.249 174.776 174.900 0.207 0.000 1.476 20 G CA -0.111 45.137 45.100 0.245 0.000 1.064 20 G HN 0.304 nan 8.290 nan 0.000 0.561 21 Q N 0.380 120.246 119.800 0.109 0.000 2.286 21 Q HA 0.260 4.601 4.340 0.002 0.000 0.257 21 Q C -2.285 173.724 176.000 0.014 0.000 0.941 21 Q CA -1.528 54.303 55.803 0.047 0.000 0.912 21 Q CB 1.039 29.773 28.738 -0.007 0.000 1.192 21 Q HN 0.075 nan 8.270 nan 0.000 0.410 22 P HA -0.086 nan 4.420 nan 0.000 0.267 22 P C -1.024 176.208 177.300 -0.114 0.000 1.200 22 P CA -0.075 63.003 63.100 -0.037 0.000 0.772 22 P CB 0.470 32.073 31.700 -0.161 0.000 0.855 23 V N 3.303 123.167 119.914 -0.084 0.000 2.585 23 V HA -0.011 4.110 4.120 0.002 0.000 0.296 23 V C 1.328 177.289 176.094 -0.220 0.000 1.035 23 V CA 0.535 62.758 62.300 -0.128 0.000 1.084 23 V CB 0.310 32.086 31.823 -0.079 0.000 0.953 23 V HN 0.693 nan 8.190 nan 0.000 0.483 24 N N 3.719 122.217 118.700 -0.337 0.000 2.724 24 N HA 0.056 4.797 4.740 0.002 0.000 0.226 24 N C 0.153 175.502 175.510 -0.267 0.000 1.030 24 N CA 0.090 52.757 53.050 -0.639 0.000 1.038 24 N CB -0.152 37.545 38.487 -1.316 0.000 1.475 24 N HN 0.385 nan 8.380 nan 0.000 0.472 25 V N 1.150 120.962 119.914 -0.171 0.000 2.498 25 V HA 0.622 4.743 4.120 0.002 0.000 0.279 25 V C -0.009 176.043 176.094 -0.071 0.000 1.048 25 V CA -0.934 61.375 62.300 0.015 0.000 0.967 25 V CB 0.803 32.640 31.823 0.024 0.000 0.988 25 V HN 0.529 nan 8.190 nan 0.000 0.473 26 A N 7.148 129.934 122.820 -0.058 0.000 2.478 26 A HA 0.631 4.952 4.320 0.002 0.000 0.327 26 A C 0.312 177.673 177.584 -0.372 0.000 1.431 26 A CA -0.628 51.286 52.037 -0.205 0.000 1.014 26 A CB -0.075 18.898 19.000 -0.044 0.000 1.143 26 A HN 0.898 nan 8.150 nan 0.000 0.532 27 R N 1.095 121.283 120.500 -0.520 0.000 2.711 27 R HA 0.670 5.011 4.340 0.002 0.000 0.284 27 R C -1.515 174.380 176.300 -0.675 0.000 0.968 27 R CA -0.700 55.144 56.100 -0.426 0.000 0.924 27 R CB 0.893 31.086 30.300 -0.178 0.000 1.162 27 R HN 0.438 nan 8.270 nan 0.000 0.465 28 Y N 0.508 120.821 120.300 0.022 0.000 2.721 28 Y HA 0.123 4.675 4.550 0.002 0.000 0.251 28 Y C 0.407 176.318 175.900 0.019 0.000 1.136 28 Y CA -0.643 57.473 58.100 0.027 0.000 1.142 28 Y CB 0.542 39.021 38.460 0.032 0.000 1.212 28 Y HN 0.761 nan 8.280 nan 0.000 0.565 29 D N -0.037 120.413 120.400 0.083 0.000 2.271 29 D HA -0.052 4.589 4.640 0.002 0.000 0.206 29 D C 0.499 176.822 176.300 0.038 0.000 0.967 29 D CA 0.526 54.561 54.000 0.058 0.000 0.867 29 D CB 0.246 41.065 40.800 0.032 0.000 0.960 29 D HN 0.550 nan 8.370 nan 0.000 0.509 30 Q N -0.083 119.730 119.800 0.020 0.000 2.421 30 Q HA 0.440 4.781 4.340 0.002 0.000 0.280 30 Q C -1.300 174.706 176.000 0.010 0.000 1.085 30 Q CA -0.990 54.818 55.803 0.009 0.000 0.807 30 Q CB 2.141 30.872 28.738 -0.012 0.000 1.405 30 Q HN 0.012 nan 8.270 nan 0.000 0.419 31 Q N 0.948 120.753 119.800 0.010 0.000 2.379 31 Q HA 0.298 4.639 4.340 0.002 0.000 0.278 31 Q C -0.637 175.343 176.000 -0.032 0.000 1.068 31 Q CA -0.838 54.977 55.803 0.019 0.000 0.816 31 Q CB 2.309 31.091 28.738 0.074 0.000 1.387 31 Q HN 0.875 nan 8.270 nan 0.000 0.413 32 K N 0.983 121.333 120.400 -0.082 0.000 2.031 32 K HA -0.006 4.315 4.320 0.002 0.000 0.205 32 K C -0.458 175.931 176.600 -0.353 0.000 1.049 32 K CA 1.228 57.342 56.287 -0.289 0.000 0.939 32 K CB 0.346 32.585 32.500 -0.435 0.000 0.717 32 K HN 0.548 nan 8.250 nan 0.000 0.438 33 Y N 1.548 121.906 120.300 0.097 0.000 2.426 33 Y HA 0.124 4.675 4.550 0.002 0.000 0.325 33 Y C -0.319 175.575 175.900 -0.009 0.000 0.989 33 Y CA -1.659 56.466 58.100 0.041 0.000 1.284 33 Y CB 1.348 39.850 38.460 0.071 0.000 1.104 33 Y HN 0.179 nan 8.280 nan 0.000 0.481 34 D N 0.920 121.368 120.400 0.081 0.000 2.390 34 D HA -0.144 4.498 4.640 0.002 0.000 0.235 34 D C 1.647 177.880 176.300 -0.111 0.000 1.040 34 D CA 0.496 54.505 54.000 0.015 0.000 0.923 34 D CB 0.152 40.957 40.800 0.009 0.000 0.886 34 D HN 0.547 nan 8.370 nan 0.000 0.532 35 I N -0.179 120.222 120.570 -0.283 0.000 2.226 35 I HA -0.170 4.001 4.170 0.002 0.000 0.245 35 I C 1.540 177.310 176.117 -0.578 0.000 1.100 35 I CA 1.062 62.026 61.300 -0.561 0.000 1.374 35 I CB -0.396 37.033 38.000 -0.952 0.000 1.057 35 I HN -0.192 nan 8.210 nan 0.000 0.413 36 F N 0.912 120.746 119.950 -0.193 0.000 2.171 36 F HA -0.120 4.408 4.527 0.002 0.000 0.300 36 F C 2.507 178.242 175.800 -0.108 0.000 1.090 36 F CA 1.474 59.347 58.000 -0.211 0.000 1.293 36 F CB -1.142 37.848 39.000 -0.018 0.000 1.013 36 F HN 0.185 nan 8.300 nan 0.000 0.486 37 E N 0.809 121.079 120.200 0.117 0.000 2.106 37 E HA -0.154 4.197 4.350 0.002 0.000 0.192 37 E C 1.969 178.565 176.600 -0.007 0.000 0.984 37 E CA 1.295 57.755 56.400 0.099 0.000 0.806 37 E CB -0.096 29.665 29.700 0.101 0.000 0.750 37 E HN -0.016 nan 8.360 nan 0.000 0.458 38 K N 0.237 120.577 120.400 -0.098 0.000 2.097 38 K HA -0.033 4.288 4.320 0.002 0.000 0.205 38 K C 2.275 178.758 176.600 -0.196 0.000 1.050 38 K CA 0.864 57.067 56.287 -0.141 0.000 0.938 38 K CB -0.517 31.877 32.500 -0.176 0.000 0.718 38 K HN 0.277 nan 8.250 nan 0.000 0.442 39 L N 0.560 121.583 121.223 -0.333 0.000 2.017 39 L HA -0.144 4.198 4.340 0.002 0.000 0.208 39 L C 2.433 179.196 176.870 -0.178 0.000 1.073 39 L CA 1.034 55.555 54.840 -0.531 0.000 0.745 39 L CB -0.455 40.809 42.059 -1.326 0.000 0.894 39 L HN 0.060 nan 8.230 nan 0.000 0.432 40 I N -0.214 120.399 120.570 0.072 0.000 2.127 40 I HA -0.317 3.854 4.170 0.002 0.000 0.241 40 I C 2.495 178.688 176.117 0.126 0.000 1.075 40 I CA 1.510 63.002 61.300 0.320 0.000 1.334 40 I CB -0.390 37.765 38.000 0.259 0.000 1.040 40 I HN 0.287 nan 8.210 nan 0.000 0.405 41 E N 0.594 120.803 120.200 0.015 0.000 2.085 41 E HA -0.294 4.057 4.350 0.002 0.000 0.194 41 E C 2.113 178.651 176.600 -0.103 0.000 0.994 41 E CA 1.326 57.703 56.400 -0.038 0.000 0.801 41 E CB -0.085 29.583 29.700 -0.053 0.000 0.743 41 E HN 0.221 nan 8.360 nan 0.000 0.453 42 K N 1.032 121.328 120.400 -0.172 0.000 2.002 42 K HA -0.208 4.113 4.320 0.002 0.000 0.209 42 K C 2.137 178.409 176.600 -0.545 0.000 1.048 42 K CA 1.479 57.509 56.287 -0.428 0.000 0.930 42 K CB -0.268 32.017 32.500 -0.357 0.000 0.714 42 K HN -0.092 nan 8.250 nan 0.000 0.438 43 Q N 0.441 120.195 119.800 -0.077 0.000 2.096 43 Q HA -0.085 4.256 4.340 0.002 0.000 0.204 43 Q C 1.874 178.006 176.000 0.220 0.000 0.982 43 Q CA 1.757 57.689 55.803 0.216 0.000 0.850 43 Q CB -0.265 28.802 28.738 0.550 0.000 0.901 43 Q HN 0.399 nan 8.270 nan 0.000 0.422 44 L N -0.045 121.266 121.223 0.148 0.000 2.093 44 L HA -0.140 4.202 4.340 0.002 0.000 0.208 44 L C 2.407 179.378 176.870 0.169 0.000 1.085 44 L CA 1.389 56.325 54.840 0.160 0.000 0.755 44 L CB -0.755 41.340 42.059 0.061 0.000 0.904 44 L HN 0.332 nan 8.230 nan 0.000 0.435 45 S N -0.663 115.058 115.700 0.036 0.000 2.474 45 S HA -0.083 4.389 4.470 0.002 0.000 0.235 45 S C 1.524 176.311 174.600 0.312 0.000 0.997 45 S CA 0.600 58.852 58.200 0.086 0.000 0.949 45 S CB -0.410 62.768 63.200 -0.037 0.000 0.766 45 S HN 0.255 nan 8.310 nan 0.000 0.517 46 F N 1.228 121.340 119.950 0.269 0.000 2.797 46 F HA 0.442 4.971 4.527 0.002 0.000 0.302 46 F C 0.579 176.634 175.800 0.425 0.000 1.130 46 F CA -2.535 55.646 58.000 0.302 0.000 1.387 46 F CB -1.318 37.858 39.000 0.294 0.000 1.107 46 F HN 0.180 nan 8.300 nan 0.000 0.577 47 F N 3.723 123.928 119.950 0.425 0.000 2.604 47 F HA 0.072 4.600 4.527 0.002 0.000 0.393 47 F C 0.189 176.206 175.800 0.361 0.000 1.043 47 F CA -0.376 57.812 58.000 0.313 0.000 1.227 47 F CB 0.188 39.311 39.000 0.204 0.000 1.016 47 F HN 0.129 nan 8.300 nan 0.000 0.556 48 W N 6.695 127.571 121.300 -0.707 0.000 3.118 48 W HA 0.595 5.256 4.660 0.002 0.000 0.328 48 W C -1.702 174.406 176.519 -0.686 0.000 1.239 48 W CA -1.232 55.807 57.345 -0.510 0.000 1.176 48 W CB 0.950 30.291 29.460 -0.197 0.000 1.433 48 W HN 0.342 nan 8.180 nan 0.000 0.562 49 R N 2.336 122.691 120.500 -0.241 0.000 2.480 49 R HA 0.262 4.604 4.340 0.002 0.000 0.306 49 R C -1.612 174.686 176.300 -0.004 0.000 0.958 49 R CA -1.732 54.191 56.100 -0.294 0.000 0.861 49 R CB 2.782 32.993 30.300 -0.147 0.000 1.171 49 R HN 0.153 nan 8.270 nan 0.000 0.445 50 P HA -0.185 nan 4.420 nan 0.000 0.216 50 P C 0.380 177.591 177.300 -0.149 0.000 1.153 50 P CA 1.404 64.567 63.100 0.104 0.000 0.858 50 P CB 0.466 32.169 31.700 0.005 0.000 0.789 51 E N 0.203 120.204 120.200 -0.332 0.000 2.147 51 E HA -0.224 4.127 4.350 0.002 0.000 0.199 51 E C 2.010 178.525 176.600 -0.142 0.000 1.005 51 E CA 1.334 57.489 56.400 -0.409 0.000 0.810 51 E CB -0.704 28.867 29.700 -0.217 0.000 0.736 51 E HN 0.253 nan 8.360 nan 0.000 0.460 52 E N 0.020 120.205 120.200 -0.024 0.000 2.209 52 E HA -0.066 4.285 4.350 0.002 0.000 0.196 52 E C -0.101 176.551 176.600 0.088 0.000 0.993 52 E CA 0.380 56.808 56.400 0.047 0.000 0.819 52 E CB 0.109 29.852 29.700 0.072 0.000 0.745 52 E HN 0.024 nan 8.360 nan 0.000 0.477 53 V N 1.675 121.670 119.914 0.135 0.000 2.498 53 V HA 0.064 4.185 4.120 0.002 0.000 0.279 53 V C -0.043 176.180 176.094 0.215 0.000 1.048 53 V CA -0.623 61.772 62.300 0.158 0.000 0.967 53 V CB 1.342 33.261 31.823 0.162 0.000 0.988 53 V HN 0.026 nan 8.190 nan 0.000 0.473 54 D N 3.533 124.011 120.400 0.129 0.000 2.316 54 D HA 0.317 4.959 4.640 0.002 0.000 0.245 54 D C 0.416 176.752 176.300 0.060 0.000 1.171 54 D CA -0.285 53.777 54.000 0.104 0.000 0.856 54 D CB 1.306 42.146 40.800 0.066 0.000 1.090 54 D HN 0.418 nan 8.370 nan 0.000 0.476 55 V N 1.813 121.737 119.914 0.017 0.000 3.006 55 V HA 0.195 4.317 4.120 0.002 0.000 0.357 55 V C 1.294 177.349 176.094 -0.065 0.000 1.377 55 V CA 0.393 62.659 62.300 -0.057 0.000 1.198 55 V CB -0.287 31.434 31.823 -0.170 0.000 1.216 55 V HN 0.498 nan 8.190 nan 0.000 0.520 56 S N 0.834 116.519 115.700 -0.024 0.000 2.345 56 S HA -0.193 4.278 4.470 0.002 0.000 0.220 56 S C 1.993 176.577 174.600 -0.027 0.000 1.031 56 S CA 1.423 59.610 58.200 -0.021 0.000 0.996 56 S CB -0.629 62.573 63.200 0.003 0.000 0.882 56 S HN 0.645 nan 8.310 nan 0.000 0.445 57 R N 1.433 121.921 120.500 -0.020 0.000 2.152 57 R HA -0.131 4.210 4.340 0.002 0.000 0.232 57 R C 1.164 177.438 176.300 -0.044 0.000 1.117 57 R CA 1.724 57.809 56.100 -0.024 0.000 0.981 57 R CB -0.620 29.672 30.300 -0.013 0.000 0.870 57 R HN 0.394 nan 8.270 nan 0.000 0.451 58 D N -0.023 120.340 120.400 -0.061 0.000 2.221 58 D HA -0.203 4.439 4.640 0.002 0.000 0.204 58 D C 1.809 178.050 176.300 -0.098 0.000 0.982 58 D CA 1.111 55.049 54.000 -0.103 0.000 0.857 58 D CB -0.132 40.593 40.800 -0.125 0.000 0.934 58 D HN 0.148 nan 8.370 nan 0.000 0.475 59 R N 0.936 121.395 120.500 -0.068 0.000 2.091 59 R HA -0.081 4.260 4.340 0.002 0.000 0.238 59 R C 1.865 178.160 176.300 -0.008 0.000 1.136 59 R CA 1.232 57.311 56.100 -0.035 0.000 0.959 59 R CB -0.728 29.553 30.300 -0.031 0.000 0.856 59 R HN 0.243 nan 8.270 nan 0.000 0.437 60 I N 0.478 121.032 120.570 -0.028 0.000 2.202 60 I HA -0.214 3.957 4.170 0.002 0.000 0.242 60 I C 1.612 177.696 176.117 -0.055 0.000 1.091 60 I CA 1.535 62.816 61.300 -0.033 0.000 1.368 60 I CB -0.490 37.492 38.000 -0.031 0.000 1.058 60 I HN 0.155 nan 8.210 nan 0.000 0.410 61 D N 0.441 120.799 120.400 -0.070 0.000 2.092 61 D HA -0.259 4.382 4.640 0.002 0.000 0.193 61 D C 1.972 178.181 176.300 -0.151 0.000 0.994 61 D CA 1.547 55.485 54.000 -0.104 0.000 0.828 61 D CB -0.607 40.120 40.800 -0.122 0.000 0.963 61 D HN 0.316 nan 8.370 nan 0.000 0.450 62 Y N 1.583 121.710 120.300 -0.289 0.000 2.114 62 Y HA -0.265 4.286 4.550 0.002 0.000 0.282 62 Y C 2.322 178.099 175.900 -0.205 0.000 1.165 62 Y CA 1.878 59.776 58.100 -0.336 0.000 1.148 62 Y CB -0.308 37.935 38.460 -0.363 0.000 0.972 62 Y HN 0.050 nan 8.280 nan 0.000 0.504 63 Q N -0.718 118.991 119.800 -0.152 0.000 2.124 63 Q HA -0.168 4.173 4.340 0.002 0.000 0.202 63 Q C 2.414 178.293 176.000 -0.202 0.000 0.977 63 Q CA 1.319 57.017 55.803 -0.175 0.000 0.850 63 Q CB -0.348 28.355 28.738 -0.058 0.000 0.901 63 Q HN 0.594 nan 8.270 nan 0.000 0.429 64 A N 0.685 123.405 122.820 -0.166 0.000 2.066 64 A HA 0.024 4.345 4.320 0.002 0.000 0.218 64 A C 0.978 178.467 177.584 -0.157 0.000 1.157 64 A CA 0.122 52.080 52.037 -0.132 0.000 0.670 64 A CB -0.321 18.625 19.000 -0.090 0.000 0.804 64 A HN 0.209 nan 8.150 nan 0.000 0.453 65 L N 1.773 122.853 121.223 -0.238 0.000 2.490 65 L HA 0.121 4.462 4.340 0.002 0.000 0.274 65 L C -1.830 174.918 176.870 -0.204 0.000 1.201 65 L CA -1.504 53.202 54.840 -0.224 0.000 0.869 65 L CB 0.042 41.908 42.059 -0.321 0.000 1.123 65 L HN 0.181 nan 8.230 nan 0.000 0.484 66 P HA -0.005 nan 4.420 nan 0.000 0.273 66 P C 0.334 177.572 177.300 -0.104 0.000 1.250 66 P CA -0.395 62.661 63.100 -0.075 0.000 0.793 66 P CB 0.439 32.161 31.700 0.037 0.000 1.011 67 E N 2.402 122.597 120.200 -0.009 0.000 2.048 67 E HA -0.303 4.048 4.350 0.002 0.000 0.202 67 E C 1.746 178.357 176.600 0.018 0.000 1.021 67 E CA 2.576 58.972 56.400 -0.006 0.000 0.825 67 E CB -1.984 27.727 29.700 0.018 0.000 0.756 67 E HN 0.759 nan 8.360 nan 0.000 0.454 68 H N 0.221 119.275 119.070 -0.026 0.000 2.387 68 H HA 0.078 4.636 4.556 0.002 0.000 0.299 68 H C 1.940 177.309 175.328 0.069 0.000 1.090 68 H CA 1.434 57.482 56.048 0.001 0.000 1.332 68 H CB -0.284 29.466 29.762 -0.020 0.000 1.386 68 H HN 0.295 nan 8.280 nan 0.000 0.516 69 E N 1.001 120.868 120.200 -0.555 0.000 2.150 69 E HA -0.110 4.242 4.350 0.002 0.000 0.193 69 E C 2.004 178.613 176.600 0.016 0.000 0.985 69 E CA 0.756 57.025 56.400 -0.218 0.000 0.814 69 E CB 0.039 29.615 29.700 -0.206 0.000 0.752 69 E HN 0.570 nan 8.360 nan 0.000 0.466 70 K N 0.094 120.439 120.400 -0.092 0.000 2.026 70 K HA -0.199 4.122 4.320 0.002 0.000 0.208 70 K C 2.196 178.874 176.600 0.130 0.000 1.048 70 K CA 1.449 57.696 56.287 -0.066 0.000 0.929 70 K CB -0.291 32.071 32.500 -0.231 0.000 0.713 70 K HN 0.149 nan 8.250 nan 0.000 0.439 71 H N 1.341 120.397 119.070 -0.024 0.000 2.289 71 H HA -0.121 4.436 4.556 0.002 0.000 0.296 71 H C 1.844 177.120 175.328 -0.087 0.000 1.091 71 H CA 2.066 58.074 56.048 -0.066 0.000 1.274 71 H CB -0.287 29.387 29.762 -0.147 0.000 1.364 71 H HN 0.091 nan 8.280 nan 0.000 0.490 72 I N -0.700 119.774 120.570 -0.160 0.000 2.118 72 I HA -0.308 3.864 4.170 0.002 0.000 0.241 72 I C 2.240 178.331 176.117 -0.043 0.000 1.070 72 I CA 1.755 62.911 61.300 -0.239 0.000 1.327 72 I CB -0.476 37.481 38.000 -0.072 0.000 1.034 72 I HN 0.262 nan 8.210 nan 0.000 0.405 73 F N 1.063 121.023 119.950 0.017 0.000 2.075 73 F HA -0.264 4.264 4.527 0.002 0.000 0.297 73 F C 2.309 178.059 175.800 -0.084 0.000 1.113 73 F CA 1.678 59.642 58.000 -0.061 0.000 1.218 73 F CB -0.228 38.574 39.000 -0.330 0.000 0.984 73 F HN -0.090 nan 8.300 nan 0.000 0.472 74 I N -0.015 120.654 120.570 0.164 0.000 2.226 74 I HA -0.278 3.893 4.170 0.002 0.000 0.245 74 I C 2.454 178.520 176.117 -0.085 0.000 1.100 74 I CA 1.638 62.957 61.300 0.032 0.000 1.374 74 I CB -0.778 37.311 38.000 0.148 0.000 1.057 74 I HN 0.116 nan 8.210 nan 0.000 0.413 75 S N 0.430 116.058 115.700 -0.121 0.000 2.370 75 S HA -0.236 4.235 4.470 0.002 0.000 0.226 75 S C 1.873 176.573 174.600 0.166 0.000 1.033 75 S CA 1.741 59.932 58.200 -0.015 0.000 1.011 75 S CB -0.688 62.321 63.200 -0.319 0.000 0.852 75 S HN 0.558 nan 8.310 nan 0.000 0.457 76 N N 1.160 119.874 118.700 0.024 0.000 2.120 76 N HA -0.066 4.675 4.740 0.002 0.000 0.188 76 N C 1.630 177.074 175.510 -0.110 0.000 1.024 76 N CA 0.827 53.921 53.050 0.072 0.000 0.852 76 N CB -0.435 38.013 38.487 -0.065 0.000 1.003 76 N HN 0.226 nan 8.380 nan 0.000 0.424 77 L N 1.039 122.073 121.223 -0.315 0.000 2.017 77 L HA -0.057 4.284 4.340 0.002 0.000 0.208 77 L C 1.835 178.521 176.870 -0.306 0.000 1.073 77 L CA 1.778 56.379 54.840 -0.398 0.000 0.745 77 L CB -0.616 41.165 42.059 -0.465 0.000 0.894 77 L HN 0.079 nan 8.230 nan 0.000 0.432 78 K N -1.901 118.402 120.400 -0.162 0.000 2.063 78 K HA -0.240 4.081 4.320 0.002 0.000 0.208 78 K C 2.111 178.677 176.600 -0.058 0.000 1.048 78 K CA 1.783 58.014 56.287 -0.093 0.000 0.928 78 K CB -0.508 31.992 32.500 0.000 0.000 0.713 78 K HN 0.284 nan 8.250 nan 0.000 0.442 79 Y N 2.314 122.495 120.300 -0.198 0.000 2.114 79 Y HA -0.262 4.290 4.550 0.002 0.000 0.284 79 Y C 2.065 177.730 175.900 -0.391 0.000 1.143 79 Y CA 1.569 59.469 58.100 -0.333 0.000 1.135 79 Y CB -0.510 37.676 38.460 -0.457 0.000 0.980 79 Y HN 0.114 nan 8.280 nan 0.000 0.499 80 Q N -0.991 118.501 119.800 -0.513 0.000 2.077 80 Q HA -0.219 4.122 4.340 0.002 0.000 0.206 80 Q C 2.128 177.837 176.000 -0.485 0.000 0.989 80 Q CA 2.610 58.039 55.803 -0.623 0.000 0.853 80 Q CB -0.504 27.900 28.738 -0.557 0.000 0.907 80 Q HN 0.419 nan 8.270 nan 0.000 0.418 81 T N 1.639 115.849 114.554 -0.574 0.000 2.699 81 T HA -0.190 4.161 4.350 0.002 0.000 0.268 81 T C 1.787 176.495 174.700 0.012 0.000 1.036 81 T CA 1.411 63.386 62.100 -0.208 0.000 1.147 81 T CB -0.302 68.515 68.868 -0.086 0.000 0.862 81 T HN 0.265 nan 8.240 nan 0.000 0.446 82 L N 0.488 121.666 121.223 -0.074 0.000 2.005 82 L HA 0.028 4.369 4.340 0.002 0.000 0.207 82 L C 2.253 179.094 176.870 -0.049 0.000 1.072 82 L CA 1.434 56.251 54.840 -0.038 0.000 0.744 82 L CB -0.405 41.624 42.059 -0.049 0.000 0.895 82 L HN 0.212 nan 8.230 nan 0.000 0.433 83 L N -0.220 120.893 121.223 -0.184 0.000 2.042 83 L HA -0.235 4.106 4.340 0.002 0.000 0.210 83 L C 2.084 179.070 176.870 0.194 0.000 1.076 83 L CA 1.401 56.181 54.840 -0.100 0.000 0.749 83 L CB -0.835 40.952 42.059 -0.453 0.000 0.893 83 L HN 0.338 nan 8.230 nan 0.000 0.432 84 D N -0.856 119.744 120.400 0.333 0.000 2.317 84 D HA -0.073 4.568 4.640 0.002 0.000 0.211 84 D C 2.355 178.758 176.300 0.172 0.000 0.966 84 D CA 0.633 54.844 54.000 0.351 0.000 0.876 84 D CB 0.239 41.377 40.800 0.563 0.000 0.927 84 D HN 0.132 nan 8.370 nan 0.000 0.519 85 S N 0.115 115.894 115.700 0.132 0.000 2.368 85 S HA -0.031 4.440 4.470 0.002 0.000 0.224 85 S C 2.127 176.726 174.600 -0.002 0.000 1.029 85 S CA 0.421 58.656 58.200 0.058 0.000 0.988 85 S CB 0.099 63.333 63.200 0.056 0.000 0.838 85 S HN 0.276 nan 8.310 nan 0.000 0.462 86 I N 1.477 122.053 120.570 0.011 0.000 2.202 86 I HA -0.165 4.006 4.170 0.002 0.000 0.242 86 I C 2.556 178.620 176.117 -0.088 0.000 1.091 86 I CA 0.997 62.280 61.300 -0.029 0.000 1.368 86 I CB -0.343 37.687 38.000 0.049 0.000 1.058 86 I HN 0.224 nan 8.210 nan 0.000 0.410 87 Q N 0.698 120.496 119.800 -0.004 0.000 2.291 87 Q HA -0.114 4.227 4.340 0.002 0.000 0.206 87 Q C 2.178 178.036 176.000 -0.235 0.000 0.976 87 Q CA 1.442 57.200 55.803 -0.075 0.000 0.875 87 Q CB -0.505 28.284 28.738 0.086 0.000 0.927 87 Q HN 0.627 nan 8.270 nan 0.000 0.450 88 G N 1.556 110.256 108.800 -0.166 0.000 2.404 88 G HA2 -0.260 3.701 3.960 0.002 0.000 0.214 88 G HA3 -0.260 3.701 3.960 0.002 0.000 0.214 88 G C 1.527 176.280 174.900 -0.246 0.000 1.189 88 G CA 0.839 45.818 45.100 -0.202 0.000 0.789 88 G HN 0.437 nan 8.290 nan 0.000 0.533 89 R N -0.155 120.207 120.500 -0.231 0.000 2.112 89 R HA 0.216 4.557 4.340 0.002 0.000 0.216 89 R C 2.401 178.496 176.300 -0.340 0.000 1.080 89 R CA 1.303 57.258 56.100 -0.242 0.000 0.996 89 R CB -0.586 29.600 30.300 -0.189 0.000 0.902 89 R HN 0.190 nan 8.270 nan 0.000 0.449 90 S N 2.184 117.598 115.700 -0.476 0.000 2.359 90 S HA -0.036 4.435 4.470 0.002 0.000 0.224 90 S C -0.928 173.292 174.600 -0.633 0.000 1.035 90 S CA 1.437 59.172 58.200 -0.774 0.000 1.018 90 S CB -0.944 61.352 63.200 -1.507 0.000 0.876 90 S HN 0.286 nan 8.310 nan 0.000 0.448 91 P HA -0.055 nan 4.420 nan 0.000 0.218 91 P C 1.057 178.176 177.300 -0.300 0.000 1.148 91 P CA 0.984 63.796 63.100 -0.480 0.000 0.822 91 P CB -0.079 31.026 31.700 -0.992 0.000 0.784 92 N N -0.785 117.731 118.700 -0.307 0.000 2.109 92 N HA -0.099 4.642 4.740 0.002 0.000 0.188 92 N C 1.747 177.161 175.510 -0.159 0.000 1.034 92 N CA 1.686 54.615 53.050 -0.201 0.000 0.846 92 N CB -1.174 37.201 38.487 -0.187 0.000 1.010 92 N HN 0.054 nan 8.380 nan 0.000 0.425 93 V N -1.095 118.708 119.914 -0.185 0.000 2.427 93 V HA 0.051 4.173 4.120 0.002 0.000 0.248 93 V C 2.159 178.190 176.094 -0.105 0.000 1.051 93 V CA 1.758 63.971 62.300 -0.145 0.000 1.048 93 V CB -1.133 30.599 31.823 -0.152 0.000 0.666 93 V HN 0.205 nan 8.190 nan 0.000 0.456 94 A N 0.389 123.148 122.820 -0.103 0.000 1.911 94 A HA 0.292 4.613 4.320 0.002 0.000 0.212 94 A C 2.174 179.789 177.584 0.053 0.000 1.189 94 A CA 1.418 53.461 52.037 0.009 0.000 0.639 94 A CB -0.324 18.750 19.000 0.122 0.000 0.839 94 A HN 0.521 nan 8.150 nan 0.000 0.449 95 L N -1.305 119.952 121.223 0.057 0.000 2.253 95 L HA 0.077 4.418 4.340 0.002 0.000 0.205 95 L C 2.284 179.217 176.870 0.104 0.000 1.078 95 L CA 0.065 54.989 54.840 0.141 0.000 0.805 95 L CB -0.489 41.705 42.059 0.225 0.000 0.963 95 L HN 0.242 nan 8.230 nan 0.000 0.459 96 L N 1.338 122.573 121.223 0.020 0.000 2.013 96 L HA -0.141 4.200 4.340 0.002 0.000 0.212 96 L C -0.438 176.432 176.870 -0.001 0.000 1.073 96 L CA 2.279 57.118 54.840 -0.001 0.000 0.753 96 L CB -1.545 40.489 42.059 -0.042 0.000 0.890 96 L HN 0.127 nan 8.230 nan 0.000 0.432 97 P HA -0.043 nan 4.420 nan 0.000 0.239 97 P C 1.075 178.486 177.300 0.185 0.000 1.184 97 P CA 1.092 64.106 63.100 -0.143 0.000 0.760 97 P CB 0.049 31.648 31.700 -0.169 0.000 0.884 98 L N -2.987 118.323 121.223 0.145 0.000 2.920 98 L HA 0.257 4.598 4.340 0.002 0.000 0.257 98 L C 0.848 177.774 176.870 0.092 0.000 1.150 98 L CA -0.265 54.645 54.840 0.117 0.000 0.959 98 L CB 0.135 42.131 42.059 -0.105 0.000 1.321 98 L HN -0.157 nan 8.230 nan 0.000 0.555 99 I N 0.009 120.605 120.570 0.044 0.000 2.696 99 I HA -0.009 4.162 4.170 0.002 0.000 0.284 99 I C 0.822 176.906 176.117 -0.055 0.000 1.129 99 I CA 0.523 61.738 61.300 -0.142 0.000 1.410 99 I CB 1.273 39.175 38.000 -0.163 0.000 1.399 99 I HN 0.045 nan 8.210 nan 0.000 0.579 100 S N 5.175 120.809 115.700 -0.109 0.000 2.666 100 S HA 0.342 4.813 4.470 0.002 0.000 0.239 100 S C 0.070 174.638 174.600 -0.054 0.000 1.031 100 S CA -0.363 57.818 58.200 -0.031 0.000 1.015 100 S CB 0.066 63.285 63.200 0.032 0.000 0.981 100 S HN 0.554 nan 8.310 nan 0.000 0.547 101 I N -1.072 119.445 120.570 -0.089 0.000 2.545 101 I HA 0.504 4.675 4.170 0.002 0.000 0.292 101 I C -2.314 173.763 176.117 -0.068 0.000 1.040 101 I CA -2.731 58.529 61.300 -0.067 0.000 1.068 101 I CB 2.185 40.165 38.000 -0.034 0.000 1.251 101 I HN -0.248 nan 8.210 nan 0.000 0.424 102 P HA -0.241 nan 4.420 nan 0.000 0.214 102 P C 1.041 178.353 177.300 0.019 0.000 1.163 102 P CA 2.003 65.051 63.100 -0.087 0.000 0.889 102 P CB 0.153 31.719 31.700 -0.223 0.000 0.790 103 E N -0.082 120.160 120.200 0.069 0.000 2.097 103 E HA -0.207 4.144 4.350 0.002 0.000 0.196 103 E C 2.245 178.948 176.600 0.171 0.000 1.000 103 E CA 0.933 57.463 56.400 0.216 0.000 0.804 103 E CB -1.176 28.680 29.700 0.259 0.000 0.740 103 E HN 0.147 nan 8.360 nan 0.000 0.454 104 L N 1.447 122.645 121.223 -0.043 0.000 2.027 104 L HA -0.130 4.211 4.340 0.002 0.000 0.206 104 L C 2.413 179.259 176.870 -0.040 0.000 1.074 104 L CA 2.038 56.725 54.840 -0.255 0.000 0.745 104 L CB -0.540 41.215 42.059 -0.507 0.000 0.898 104 L HN 0.188 nan 8.230 nan 0.000 0.433 105 E N -1.175 119.009 120.200 -0.027 0.000 2.049 105 E HA -0.269 4.082 4.350 0.002 0.000 0.198 105 E C 1.861 178.508 176.600 0.078 0.000 1.007 105 E CA 2.247 58.656 56.400 0.015 0.000 0.809 105 E CB -0.157 29.552 29.700 0.015 0.000 0.749 105 E HN 0.542 nan 8.360 nan 0.000 0.450 106 T N 0.839 115.489 114.554 0.161 0.000 2.746 106 T HA -0.186 4.166 4.350 0.002 0.000 0.267 106 T C 1.208 176.028 174.700 0.200 0.000 1.039 106 T CA 1.202 63.422 62.100 0.201 0.000 1.142 106 T CB -0.517 68.562 68.868 0.352 0.000 0.866 106 T HN 0.458 nan 8.240 nan 0.000 0.444 107 W N 1.735 123.106 121.300 0.117 0.000 2.335 107 W HA -0.199 4.463 4.660 0.002 0.000 0.311 107 W C 1.807 178.460 176.519 0.224 0.000 1.213 107 W CA 0.738 58.178 57.345 0.158 0.000 1.274 107 W CB -0.495 29.058 29.460 0.154 0.000 1.148 107 W HN 0.038 nan 8.180 nan 0.000 0.498 108 V N 1.705 121.570 119.914 -0.082 0.000 2.332 108 V HA -0.322 3.799 4.120 0.002 0.000 0.248 108 V C 2.298 178.269 176.094 -0.206 0.000 1.055 108 V CA 2.431 64.668 62.300 -0.106 0.000 1.038 108 V CB -0.926 30.908 31.823 0.017 0.000 0.651 108 V HN 0.202 nan 8.190 nan 0.000 0.450 109 E N -0.232 119.895 120.200 -0.121 0.000 2.072 109 E HA -0.179 4.173 4.350 0.002 0.000 0.191 109 E C 2.266 178.806 176.600 -0.100 0.000 0.985 109 E CA 1.781 58.118 56.400 -0.105 0.000 0.801 109 E CB -0.331 29.341 29.700 -0.047 0.000 0.750 109 E HN 0.599 nan 8.360 nan 0.000 0.452 110 T N 0.737 115.223 114.554 -0.113 0.000 2.777 110 T HA -0.157 4.194 4.350 0.002 0.000 0.266 110 T C 1.253 175.879 174.700 -0.123 0.000 1.040 110 T CA 1.102 63.177 62.100 -0.042 0.000 1.141 110 T CB -0.297 68.592 68.868 0.035 0.000 0.868 110 T HN 0.356 nan 8.240 nan 0.000 0.444 111 W N 2.670 123.493 121.300 -0.794 0.000 2.354 111 W HA 0.032 4.693 4.660 0.002 0.000 0.315 111 W C 2.553 178.752 176.519 -0.534 0.000 1.206 111 W CA 0.735 57.527 57.345 -0.922 0.000 1.290 111 W CB -1.175 27.504 29.460 -1.303 0.000 1.152 111 W HN 0.245 nan 8.180 nan 0.000 0.489 112 A N 0.169 122.684 122.820 -0.508 0.000 1.908 112 A HA -0.227 4.094 4.320 0.002 0.000 0.218 112 A C 2.108 179.535 177.584 -0.263 0.000 1.181 112 A CA 1.826 53.567 52.037 -0.494 0.000 0.627 112 A CB -1.637 17.123 19.000 -0.399 0.000 0.818 112 A HN 0.465 nan 8.150 nan 0.000 0.445 113 F N 2.249 122.049 119.950 -0.250 0.000 2.095 113 F HA -0.218 4.310 4.527 0.002 0.000 0.298 113 F C 2.694 178.394 175.800 -0.168 0.000 1.104 113 F CA 2.103 60.001 58.000 -0.170 0.000 1.232 113 F CB -0.567 38.367 39.000 -0.110 0.000 0.987 113 F HN 0.313 nan 8.300 nan 0.000 0.475 114 S N -0.245 115.236 115.700 -0.366 0.000 2.399 114 S HA -0.189 4.282 4.470 0.002 0.000 0.231 114 S C 1.772 175.949 174.600 -0.705 0.000 1.022 114 S CA 1.209 59.125 58.200 -0.474 0.000 0.983 114 S CB -0.705 62.499 63.200 0.006 0.000 0.803 114 S HN 0.535 nan 8.310 nan 0.000 0.480 115 E N 1.667 121.553 120.200 -0.523 0.000 2.153 115 E HA -0.107 4.244 4.350 0.002 0.000 0.194 115 E C 2.508 178.894 176.600 -0.357 0.000 0.988 115 E CA 1.690 57.818 56.400 -0.453 0.000 0.811 115 E CB -0.926 28.617 29.700 -0.262 0.000 0.746 115 E HN 0.936 nan 8.360 nan 0.000 0.466 116 T N -0.107 114.211 114.554 -0.393 0.000 2.821 116 T HA -0.081 4.271 4.350 0.002 0.000 0.267 116 T C 1.985 176.466 174.700 -0.365 0.000 1.046 116 T CA 0.584 62.498 62.100 -0.310 0.000 1.139 116 T CB -0.156 68.550 68.868 -0.270 0.000 0.871 116 T HN -0.024 nan 8.240 nan 0.000 0.454 117 I N 1.655 121.879 120.570 -0.576 0.000 2.361 117 I HA -0.121 4.050 4.170 0.002 0.000 0.251 117 I C 2.441 178.317 176.117 -0.401 0.000 1.133 117 I CA 1.423 62.361 61.300 -0.603 0.000 1.413 117 I CB -1.302 36.162 38.000 -0.894 0.000 1.073 117 I HN 0.494 nan 8.210 nan 0.000 0.424 118 H N 0.188 119.031 119.070 -0.378 0.000 2.299 118 H HA -0.091 4.466 4.556 0.002 0.000 0.302 118 H C 2.500 177.502 175.328 -0.543 0.000 1.078 118 H CA 1.325 57.151 56.048 -0.369 0.000 1.323 118 H CB 0.157 29.817 29.762 -0.170 0.000 1.381 118 H HN 0.221 nan 8.280 nan 0.000 0.498 119 S N 0.605 116.247 115.700 -0.097 0.000 2.383 119 S HA -0.156 4.315 4.470 0.002 0.000 0.229 119 S C 2.023 176.633 174.600 0.016 0.000 1.030 119 S CA 1.093 59.331 58.200 0.064 0.000 1.002 119 S CB -0.143 63.109 63.200 0.086 0.000 0.829 119 S HN 0.381 nan 8.310 nan 0.000 0.467 120 R N 1.304 121.753 120.500 -0.085 0.000 2.096 120 R HA -0.065 4.277 4.340 0.002 0.000 0.235 120 R C 2.777 179.076 176.300 -0.001 0.000 1.127 120 R CA 1.590 57.660 56.100 -0.051 0.000 0.968 120 R CB -0.554 29.668 30.300 -0.130 0.000 0.861 120 R HN 0.573 nan 8.270 nan 0.000 0.440 121 S N 0.028 115.675 115.700 -0.088 0.000 2.402 121 S HA -0.141 4.330 4.470 0.002 0.000 0.229 121 S C 1.738 176.405 174.600 0.112 0.000 1.021 121 S CA 0.788 59.013 58.200 0.042 0.000 0.974 121 S CB -0.415 62.840 63.200 0.092 0.000 0.800 121 S HN 0.247 nan 8.310 nan 0.000 0.484 122 Y N 2.636 123.042 120.300 0.176 0.000 2.200 122 Y HA 0.011 4.562 4.550 0.002 0.000 0.290 122 Y C 3.088 179.082 175.900 0.157 0.000 1.137 122 Y CA 0.716 58.898 58.100 0.137 0.000 1.163 122 Y CB -1.554 36.990 38.460 0.139 0.000 0.988 122 Y HN 0.262 nan 8.280 nan 0.000 0.518 123 T N -1.111 113.668 114.554 0.375 0.000 2.674 123 T HA -0.253 4.098 4.350 0.002 0.000 0.265 123 T C 1.705 176.570 174.700 0.274 0.000 1.039 123 T CA 1.930 64.264 62.100 0.390 0.000 1.150 123 T CB -0.565 68.481 68.868 0.297 0.000 0.864 123 T HN 0.434 nan 8.240 nan 0.000 0.427 124 H N 0.981 120.128 119.070 0.127 0.000 2.394 124 H HA -0.047 4.510 4.556 0.002 0.000 0.297 124 H C 1.871 177.247 175.328 0.080 0.000 1.113 124 H CA 1.559 57.660 56.048 0.088 0.000 1.277 124 H CB -0.555 29.250 29.762 0.070 0.000 1.370 124 H HN 0.404 nan 8.280 nan 0.000 0.506 125 I N -0.662 119.910 120.570 0.005 0.000 2.206 125 I HA -0.175 3.996 4.170 0.002 0.000 0.239 125 I C 2.388 178.457 176.117 -0.080 0.000 1.078 125 I CA 1.033 62.285 61.300 -0.081 0.000 1.367 125 I CB -0.244 37.785 38.000 0.047 0.000 1.078 125 I HN 0.185 nan 8.210 nan 0.000 0.413 126 I N 0.555 121.101 120.570 -0.041 0.000 2.151 126 I HA -0.364 3.807 4.170 0.002 0.000 0.243 126 I C 2.797 178.863 176.117 -0.085 0.000 1.080 126 I CA 1.549 62.772 61.300 -0.128 0.000 1.339 126 I CB -0.473 37.384 38.000 -0.239 0.000 1.039 126 I HN 0.198 nan 8.210 nan 0.000 0.409 127 R N 0.893 121.399 120.500 0.011 0.000 2.091 127 R HA -0.150 4.191 4.340 0.002 0.000 0.238 127 R C 1.711 178.003 176.300 -0.013 0.000 1.136 127 R CA 1.637 57.763 56.100 0.043 0.000 0.959 127 R CB -0.190 30.175 30.300 0.107 0.000 0.856 127 R HN 0.509 nan 8.270 nan 0.000 0.437 128 N N 0.039 118.699 118.700 -0.067 0.000 2.398 128 N HA -0.004 4.738 4.740 0.002 0.000 0.188 128 N C 1.347 176.795 175.510 -0.103 0.000 1.122 128 N CA 0.729 53.727 53.050 -0.086 0.000 0.866 128 N CB 0.501 38.902 38.487 -0.144 0.000 0.970 128 N HN 0.425 nan 8.380 nan 0.000 0.462 129 I N -4.022 116.461 120.570 -0.145 0.000 4.471 129 I HA 0.248 4.419 4.170 0.002 0.000 0.326 129 I C 0.204 176.217 176.117 -0.174 0.000 1.300 129 I CA -0.101 61.082 61.300 -0.195 0.000 1.237 129 I CB 0.362 38.131 38.000 -0.385 0.000 1.195 129 I HN -0.323 nan 8.210 nan 0.000 0.427 130 V N 2.768 122.585 119.914 -0.161 0.000 2.966 130 V HA 0.350 4.471 4.120 0.002 0.000 0.317 130 V C 0.771 176.855 176.094 -0.017 0.000 1.070 130 V CA -0.460 61.789 62.300 -0.084 0.000 1.008 130 V CB 1.589 33.340 31.823 -0.120 0.000 1.070 130 V HN 0.260 nan 8.190 nan 0.000 0.457 131 N N 1.279 119.989 118.700 0.016 0.000 2.258 131 N HA -0.011 4.730 4.740 0.002 0.000 0.183 131 N C 0.135 175.661 175.510 0.027 0.000 1.029 131 N CA 0.744 53.808 53.050 0.024 0.000 0.857 131 N CB 0.220 38.726 38.487 0.031 0.000 1.008 131 N HN 0.731 nan 8.380 nan 0.000 0.433 132 D N 1.003 121.421 120.400 0.030 0.000 2.464 132 D HA 0.282 4.923 4.640 0.002 0.000 0.243 132 D C -1.999 174.329 176.300 0.047 0.000 1.104 132 D CA -2.294 51.732 54.000 0.043 0.000 0.883 132 D CB 1.756 42.583 40.800 0.045 0.000 1.050 132 D HN -0.142 nan 8.370 nan 0.000 0.524 133 P HA -0.148 nan 4.420 nan 0.000 0.217 133 P C 1.362 178.777 177.300 0.193 0.000 1.148 133 P CA 0.744 63.900 63.100 0.093 0.000 0.828 133 P CB 0.354 32.189 31.700 0.225 0.000 0.783 134 S N -1.200 114.621 115.700 0.202 0.000 2.399 134 S HA -0.123 4.348 4.470 0.002 0.000 0.231 134 S C 1.801 176.490 174.600 0.149 0.000 1.022 134 S CA 1.020 59.348 58.200 0.214 0.000 0.983 134 S CB -0.966 62.312 63.200 0.131 0.000 0.803 134 S HN -0.121 nan 8.310 nan 0.000 0.480 135 V N 1.177 121.141 119.914 0.084 0.000 2.233 135 V HA -0.186 3.935 4.120 0.002 0.000 0.247 135 V C 2.343 178.458 176.094 0.036 0.000 1.050 135 V CA 2.009 64.342 62.300 0.055 0.000 1.010 135 V CB -1.009 30.837 31.823 0.038 0.000 0.637 135 V HN 0.371 nan 8.190 nan 0.000 0.444 136 V N -0.688 119.207 119.914 -0.032 0.000 2.233 136 V HA -0.269 3.852 4.120 0.002 0.000 0.247 136 V C 2.245 178.280 176.094 -0.099 0.000 1.050 136 V CA 2.390 64.615 62.300 -0.126 0.000 1.010 136 V CB -0.865 30.771 31.823 -0.311 0.000 0.637 136 V HN 0.412 nan 8.190 nan 0.000 0.444 137 F N 0.698 120.662 119.950 0.024 0.000 2.161 137 F HA -0.185 4.343 4.527 0.002 0.000 0.300 137 F C 2.323 178.137 175.800 0.023 0.000 1.089 137 F CA 1.722 59.736 58.000 0.023 0.000 1.282 137 F CB -0.784 38.230 39.000 0.023 0.000 1.010 137 F HN 0.234 nan 8.300 nan 0.000 0.485 138 D N -0.273 120.250 120.400 0.205 0.000 2.117 138 D HA -0.180 4.462 4.640 0.002 0.000 0.198 138 D C 1.861 178.217 176.300 0.094 0.000 0.982 138 D CA 1.442 55.518 54.000 0.127 0.000 0.828 138 D CB -0.580 40.278 40.800 0.098 0.000 0.967 138 D HN 0.250 nan 8.370 nan 0.000 0.464 139 D N 0.136 120.584 120.400 0.081 0.000 2.263 139 D HA -0.061 4.580 4.640 0.002 0.000 0.208 139 D C 2.075 178.417 176.300 0.070 0.000 0.971 139 D CA 0.307 54.349 54.000 0.070 0.000 0.867 139 D CB -0.097 40.745 40.800 0.069 0.000 0.929 139 D HN 0.177 nan 8.370 nan 0.000 0.492 140 I N -0.461 120.155 120.570 0.077 0.000 2.335 140 I HA -0.228 3.943 4.170 0.002 0.000 0.251 140 I C 1.886 178.040 176.117 0.061 0.000 1.129 140 I CA 0.641 61.985 61.300 0.072 0.000 1.402 140 I CB -0.016 38.041 38.000 0.096 0.000 1.069 140 I HN 0.021 nan 8.210 nan 0.000 0.424 141 V N -0.619 119.333 119.914 0.063 0.000 2.825 141 V HA -0.096 4.026 4.120 0.002 0.000 0.246 141 V C 2.241 178.355 176.094 0.034 0.000 1.068 141 V CA 1.435 63.761 62.300 0.044 0.000 1.088 141 V CB -0.362 31.487 31.823 0.043 0.000 0.733 141 V HN 0.363 nan 8.190 nan 0.000 0.468 142 T N -0.220 114.359 114.554 0.041 0.000 2.643 142 T HA -0.080 4.271 4.350 0.002 0.000 0.256 142 T C 1.152 175.870 174.700 0.029 0.000 1.061 142 T CA 0.781 62.902 62.100 0.035 0.000 1.163 142 T CB -0.442 68.452 68.868 0.044 0.000 0.865 142 T HN 0.419 nan 8.240 nan 0.000 0.407 143 N N 2.885 121.608 118.700 0.039 0.000 1.960 143 N HA -0.141 4.600 4.740 0.002 0.000 0.295 143 N C 1.277 176.784 175.510 -0.006 0.000 1.364 143 N CA 0.117 53.186 53.050 0.032 0.000 0.887 143 N CB 0.368 38.890 38.487 0.059 0.000 1.226 143 N HN 0.460 nan 8.380 nan 0.000 0.492 144 E N 3.388 123.579 120.200 -0.015 0.000 2.171 144 E HA -0.261 4.091 4.350 0.002 0.000 0.197 144 E C 0.837 177.394 176.600 -0.073 0.000 0.997 144 E CA 1.167 57.547 56.400 -0.033 0.000 0.810 144 E CB -0.132 29.556 29.700 -0.021 0.000 0.738 144 E HN 0.625 nan 8.360 nan 0.000 0.467 145 Q N 0.596 120.316 119.800 -0.134 0.000 2.046 145 Q HA 0.008 4.349 4.340 0.002 0.000 0.200 145 Q C 2.568 178.474 176.000 -0.156 0.000 0.975 145 Q CA 1.010 56.686 55.803 -0.211 0.000 0.836 145 Q CB -0.238 28.146 28.738 -0.591 0.000 0.896 145 Q HN 0.441 nan 8.270 nan 0.000 0.428 146 I N 0.820 121.315 120.570 -0.124 0.000 2.286 146 I HA -0.256 3.915 4.170 0.002 0.000 0.245 146 I C 2.303 178.358 176.117 -0.104 0.000 1.104 146 I CA 0.748 61.949 61.300 -0.165 0.000 1.397 146 I CB -0.253 37.718 38.000 -0.049 0.000 1.072 146 I HN 0.129 nan 8.210 nan 0.000 0.417 147 Q N 1.187 120.953 119.800 -0.058 0.000 2.152 147 Q HA -0.236 4.105 4.340 0.002 0.000 0.206 147 Q C 2.121 178.096 176.000 -0.041 0.000 0.985 147 Q CA 1.602 57.384 55.803 -0.034 0.000 0.863 147 Q CB -0.412 28.314 28.738 -0.020 0.000 0.904 147 Q HN 0.485 nan 8.270 nan 0.000 0.422 148 K N 0.108 120.473 120.400 -0.059 0.000 2.147 148 K HA -0.118 4.203 4.320 0.002 0.000 0.205 148 K C 2.103 178.671 176.600 -0.053 0.000 1.049 148 K CA 1.121 57.378 56.287 -0.051 0.000 0.936 148 K CB 0.022 32.492 32.500 -0.051 0.000 0.722 148 K HN 0.073 nan 8.250 nan 0.000 0.446 149 R N -0.340 120.110 120.500 -0.084 0.000 2.210 149 R HA 0.129 4.471 4.340 0.002 0.000 0.203 149 R C 2.117 178.414 176.300 -0.004 0.000 1.010 149 R CA 0.697 56.760 56.100 -0.062 0.000 1.008 149 R CB -0.015 30.196 30.300 -0.148 0.000 0.923 149 R HN 0.108 nan 8.270 nan 0.000 0.469 150 A N 1.936 124.754 122.820 -0.005 0.000 1.845 150 A HA -0.131 4.190 4.320 0.002 0.000 0.215 150 A C 1.105 178.700 177.584 0.018 0.000 1.195 150 A CA 1.008 53.053 52.037 0.013 0.000 0.616 150 A CB -0.443 18.561 19.000 0.008 0.000 0.832 150 A HN 0.324 nan 8.150 nan 0.000 0.443 151 E N -0.241 119.961 120.200 0.004 0.000 2.383 151 E HA 0.377 4.728 4.350 0.002 0.000 0.264 151 E C 0.764 177.362 176.600 -0.003 0.000 1.050 151 E CA 0.574 56.974 56.400 -0.000 0.000 0.896 151 E CB 0.813 30.506 29.700 -0.012 0.000 0.982 151 E HN 1.000 nan 8.360 nan 0.000 0.424 152 G N 3.822 112.612 108.800 -0.016 0.000 3.047 152 G HA2 -0.288 3.673 3.960 0.002 0.000 0.203 152 G HA3 -0.288 3.673 3.960 0.002 0.000 0.203 152 G C 1.091 176.040 174.900 0.082 0.000 1.444 152 G CA 0.136 45.229 45.100 -0.012 0.000 1.020 152 G HN 0.528 nan 8.290 nan 0.000 0.563 153 I N 2.450 123.079 120.570 0.097 0.000 2.233 153 I HA -0.044 4.127 4.170 0.002 0.000 0.243 153 I C 3.040 179.252 176.117 0.158 0.000 1.093 153 I CA 2.181 63.557 61.300 0.127 0.000 1.380 153 I CB -0.344 37.702 38.000 0.077 0.000 1.067 153 I HN 0.459 nan 8.210 nan 0.000 0.413 154 S N -0.084 115.703 115.700 0.146 0.000 2.453 154 S HA -0.069 4.402 4.470 0.002 0.000 0.231 154 S C 2.003 176.684 174.600 0.134 0.000 1.005 154 S CA 1.006 59.321 58.200 0.191 0.000 0.949 154 S CB -0.371 62.893 63.200 0.107 0.000 0.774 154 S HN 0.309 nan 8.310 nan 0.000 0.510 155 S N 1.264 116.981 115.700 0.028 0.000 2.356 155 S HA -0.025 4.447 4.470 0.002 0.000 0.223 155 S C 1.495 176.043 174.600 -0.088 0.000 1.032 155 S CA 1.282 59.436 58.200 -0.077 0.000 1.005 155 S CB -0.680 62.393 63.200 -0.212 0.000 0.867 155 S HN 0.644 nan 8.310 nan 0.000 0.449 156 Y N 0.096 120.377 120.300 -0.032 0.000 2.274 156 Y HA -0.130 4.421 4.550 0.002 0.000 0.290 156 Y C 2.170 178.043 175.900 -0.044 0.000 1.145 156 Y CA 0.947 59.000 58.100 -0.078 0.000 1.203 156 Y CB -0.540 37.812 38.460 -0.179 0.000 0.984 156 Y HN 0.230 nan 8.280 nan 0.000 0.533 157 Y N 0.107 120.486 120.300 0.130 0.000 2.176 157 Y HA -0.174 4.378 4.550 0.002 0.000 0.291 157 Y C 2.167 178.087 175.900 0.034 0.000 1.122 157 Y CA 1.165 59.303 58.100 0.063 0.000 1.128 157 Y CB -0.815 37.662 38.460 0.029 0.000 1.005 157 Y HN 0.052 nan 8.280 nan 0.000 0.509 158 D N 0.099 120.618 120.400 0.197 0.000 2.133 158 D HA -0.186 4.455 4.640 0.002 0.000 0.195 158 D C 1.944 178.293 176.300 0.080 0.000 0.997 158 D CA 1.735 55.794 54.000 0.098 0.000 0.840 158 D CB -0.294 40.541 40.800 0.058 0.000 0.947 158 D HN 0.463 nan 8.370 nan 0.000 0.452 159 E N -0.322 119.920 120.200 0.070 0.000 2.072 159 E HA -0.135 4.216 4.350 0.002 0.000 0.191 159 E C 2.039 178.695 176.600 0.094 0.000 0.985 159 E CA 0.262 56.701 56.400 0.065 0.000 0.801 159 E CB -0.104 29.613 29.700 0.029 0.000 0.750 159 E HN 0.103 nan 8.360 nan 0.000 0.452 160 L N 1.181 122.470 121.223 0.110 0.000 2.042 160 L HA -0.183 4.158 4.340 0.002 0.000 0.210 160 L C 2.028 178.963 176.870 0.109 0.000 1.076 160 L CA 1.578 56.487 54.840 0.115 0.000 0.749 160 L CB -0.286 41.852 42.059 0.131 0.000 0.893 160 L HN 0.131 nan 8.230 nan 0.000 0.432 161 I N -0.638 119.993 120.570 0.101 0.000 2.226 161 I HA -0.299 3.872 4.170 0.002 0.000 0.245 161 I C 2.538 178.691 176.117 0.061 0.000 1.100 161 I CA 1.673 63.013 61.300 0.068 0.000 1.374 161 I CB -0.344 37.679 38.000 0.040 0.000 1.057 161 I HN 0.427 nan 8.210 nan 0.000 0.413 162 E N 1.007 121.249 120.200 0.070 0.000 2.031 162 E HA -0.250 4.101 4.350 0.002 0.000 0.193 162 E C 2.408 179.105 176.600 0.162 0.000 0.994 162 E CA 1.367 57.809 56.400 0.070 0.000 0.800 162 E CB -0.057 29.707 29.700 0.106 0.000 0.752 162 E HN 0.347 nan 8.360 nan 0.000 0.447 163 M N 0.152 119.879 119.600 0.212 0.000 2.108 163 M HA -0.161 4.320 4.480 0.002 0.000 0.261 163 M C 2.347 178.804 176.300 0.262 0.000 1.066 163 M CA 1.759 57.221 55.300 0.270 0.000 1.107 163 M CB -0.202 32.493 32.600 0.158 0.000 1.356 163 M HN 0.183 nan 8.290 nan 0.000 0.406 164 T N 0.097 114.760 114.554 0.183 0.000 2.720 164 T HA -0.121 4.230 4.350 0.002 0.000 0.268 164 T C 1.920 176.716 174.700 0.160 0.000 1.037 164 T CA 1.716 63.922 62.100 0.178 0.000 1.144 164 T CB -0.182 68.751 68.868 0.110 0.000 0.864 164 T HN 0.376 nan 8.240 nan 0.000 0.444 165 S N 0.434 116.199 115.700 0.109 0.000 2.351 165 S HA -0.123 4.348 4.470 0.002 0.000 0.220 165 S C 1.782 176.432 174.600 0.083 0.000 1.035 165 S CA 1.299 59.527 58.200 0.047 0.000 1.031 165 S CB -0.613 62.521 63.200 -0.109 0.000 0.928 165 S HN 0.490 nan 8.310 nan 0.000 0.433 166 Y N 0.197 120.581 120.300 0.140 0.000 2.081 166 Y HA -0.236 4.315 4.550 0.002 0.000 0.280 166 Y C 2.257 178.276 175.900 0.199 0.000 1.163 166 Y CA 1.450 59.636 58.100 0.143 0.000 1.135 166 Y CB -0.919 37.630 38.460 0.149 0.000 0.970 166 Y HN 0.436 nan 8.280 nan 0.000 0.498 167 W N 0.462 121.884 121.300 0.203 0.000 2.338 167 W HA -0.234 4.427 4.660 0.002 0.000 0.304 167 W C 2.309 178.917 176.519 0.148 0.000 1.212 167 W CA 2.384 59.807 57.345 0.130 0.000 1.264 167 W CB -0.950 28.544 29.460 0.056 0.000 1.142 167 W HN 0.255 nan 8.180 nan 0.000 0.512 168 H N -1.045 118.035 119.070 0.016 0.000 2.428 168 H HA -0.098 4.459 4.556 0.002 0.000 0.296 168 H C 2.256 177.504 175.328 -0.133 0.000 1.062 168 H CA 1.502 57.423 56.048 -0.212 0.000 1.350 168 H CB -0.043 29.692 29.762 -0.046 0.000 1.403 168 H HN 0.144 nan 8.280 nan 0.000 0.533 169 L N 0.012 121.288 121.223 0.089 0.000 2.013 169 L HA -0.099 4.243 4.340 0.002 0.000 0.204 169 L C 1.991 178.847 176.870 -0.023 0.000 1.081 169 L CA 0.948 55.804 54.840 0.027 0.000 0.751 169 L CB -0.319 41.757 42.059 0.029 0.000 0.901 169 L HN 0.273 nan 8.230 nan 0.000 0.440 170 L N -0.509 120.702 121.223 -0.021 0.000 2.418 170 L HA 0.178 4.519 4.340 0.002 0.000 0.218 170 L C 1.082 177.858 176.870 -0.156 0.000 1.125 170 L CA 0.319 55.037 54.840 -0.204 0.000 0.835 170 L CB -0.877 40.940 42.059 -0.404 0.000 0.953 170 L HN 0.501 nan 8.230 nan 0.000 0.454 171 G N 1.046 109.851 108.800 0.008 0.000 2.855 171 G HA2 -0.286 3.676 3.960 0.002 0.000 0.352 171 G HA3 -0.286 3.676 3.960 0.002 0.000 0.352 171 G C -0.283 174.843 174.900 0.377 0.000 1.415 171 G CA -0.314 44.844 45.100 0.096 0.000 0.871 171 G HN 0.291 nan 8.290 nan 0.000 0.543 172 E N -0.262 120.176 120.200 0.397 0.000 2.435 172 E HA 0.478 4.829 4.350 0.002 0.000 0.256 172 E C 1.124 177.879 176.600 0.258 0.000 1.245 172 E CA 1.274 57.890 56.400 0.359 0.000 0.989 172 E CB 0.262 30.123 29.700 0.270 0.000 0.983 172 E HN 2.433 nan 8.360 nan 0.000 0.480 173 G N 0.261 109.091 108.800 0.049 0.000 2.685 173 G HA2 -0.177 3.784 3.960 0.002 0.000 0.387 173 G HA3 -0.177 3.784 3.960 0.002 0.000 0.387 173 G C -0.710 173.868 174.900 -0.536 0.000 1.324 173 G CA -0.417 44.578 45.100 -0.175 0.000 0.878 173 G HN 0.609 nan 8.290 nan 0.000 0.527 174 T N 2.010 116.271 114.554 -0.489 0.000 2.817 174 T HA 0.681 5.032 4.350 0.002 0.000 0.293 174 T C -0.042 174.303 174.700 -0.591 0.000 0.964 174 T CA -0.114 61.719 62.100 -0.446 0.000 1.085 174 T CB 0.964 69.715 68.868 -0.194 0.000 0.921 174 T HN 0.656 nan 8.240 nan 0.000 0.502 175 H N 0.579 119.646 119.070 -0.004 0.000 2.949 175 H HA 0.549 5.106 4.556 0.002 0.000 0.356 175 H C -0.544 174.784 175.328 0.000 0.000 1.212 175 H CA -0.852 55.201 56.048 0.008 0.000 1.136 175 H CB 1.729 31.506 29.762 0.025 0.000 1.869 175 H HN 0.491 nan 8.280 nan 0.000 0.556 176 T N 1.480 116.129 114.554 0.158 0.000 2.812 176 T HA 0.452 4.804 4.350 0.002 0.000 0.282 176 T C -0.353 174.400 174.700 0.088 0.000 0.990 176 T CA -0.662 61.490 62.100 0.087 0.000 0.960 176 T CB 1.245 70.150 68.868 0.062 0.000 0.948 176 T HN 0.239 nan 8.240 nan 0.000 0.438 177 V N 3.891 123.850 119.914 0.075 0.000 2.462 177 V HA 0.377 4.498 4.120 0.002 0.000 0.288 177 V C -0.100 176.032 176.094 0.064 0.000 1.020 177 V CA -1.105 61.244 62.300 0.083 0.000 0.857 177 V CB 1.071 32.970 31.823 0.126 0.000 1.013 177 V HN 0.970 nan 8.190 nan 0.000 0.431 178 N N 3.732 122.463 118.700 0.052 0.000 2.727 178 N HA -0.191 4.550 4.740 0.002 0.000 0.249 178 N C 1.118 176.648 175.510 0.034 0.000 1.048 178 N CA 1.815 54.889 53.050 0.040 0.000 0.714 178 N CB -0.979 37.533 38.487 0.042 0.000 0.959 178 N HN 1.605 nan 8.380 nan 0.000 0.544 179 G N -1.650 107.169 108.800 0.032 0.000 2.160 179 G HA2 -0.344 3.618 3.960 0.002 0.000 0.251 179 G HA3 -0.344 3.618 3.960 0.002 0.000 0.251 179 G C -0.158 174.756 174.900 0.022 0.000 1.008 179 G CA 0.847 45.962 45.100 0.025 0.000 0.724 179 G HN 0.468 nan 8.290 nan 0.000 0.514 180 K N -0.313 120.103 120.400 0.026 0.000 2.385 180 K HA 0.694 5.015 4.320 0.002 0.000 0.248 180 K C -0.240 176.368 176.600 0.013 0.000 0.955 180 K CA -0.637 55.660 56.287 0.017 0.000 0.816 180 K CB 1.558 34.070 32.500 0.019 0.000 1.250 180 K HN 0.124 nan 8.250 nan 0.000 0.434 181 T N 0.290 114.842 114.554 -0.003 0.000 2.909 181 T HA 0.475 4.827 4.350 0.002 0.000 0.286 181 T C -0.889 173.787 174.700 -0.039 0.000 1.002 181 T CA -0.493 61.598 62.100 -0.015 0.000 1.074 181 T CB 0.444 69.297 68.868 -0.025 0.000 0.984 181 T HN 0.214 nan 8.240 nan 0.000 0.495 182 V N 4.738 124.622 119.914 -0.050 0.000 2.524 182 V HA 0.395 4.516 4.120 0.002 0.000 0.297 182 V C -0.096 175.935 176.094 -0.106 0.000 1.035 182 V CA -0.890 61.342 62.300 -0.113 0.000 0.867 182 V CB 2.047 33.777 31.823 -0.156 0.000 1.004 182 V HN 1.009 nan 8.190 nan 0.000 0.426 183 T N 4.357 118.840 114.554 -0.119 0.000 2.758 183 T HA 0.508 4.859 4.350 0.002 0.000 0.285 183 T C -0.227 174.431 174.700 -0.070 0.000 0.981 183 T CA -0.347 61.689 62.100 -0.107 0.000 0.965 183 T CB 1.463 70.276 68.868 -0.091 0.000 0.927 183 T HN 0.342 nan 8.240 nan 0.000 0.448 184 V N 3.660 123.564 119.914 -0.016 0.000 2.294 184 V HA 0.466 4.587 4.120 0.002 0.000 0.272 184 V C 0.302 176.419 176.094 0.038 0.000 1.027 184 V CA -0.603 61.737 62.300 0.068 0.000 0.823 184 V CB 1.134 33.111 31.823 0.256 0.000 1.030 184 V HN 0.894 nan 8.190 nan 0.000 0.457 185 S N 3.859 119.543 115.700 -0.028 0.000 2.475 185 S HA 0.458 4.929 4.470 0.002 0.000 0.298 185 S C 0.618 175.120 174.600 -0.164 0.000 1.119 185 S CA -0.626 57.532 58.200 -0.070 0.000 1.085 185 S CB 1.545 64.697 63.200 -0.080 0.000 1.028 185 S HN 0.624 nan 8.310 nan 0.000 0.489 186 L N 5.491 126.587 121.223 -0.212 0.000 2.217 186 L HA 0.211 4.552 4.340 0.002 0.000 0.211 186 L C 2.410 179.018 176.870 -0.437 0.000 1.107 186 L CA 1.650 56.228 54.840 -0.437 0.000 0.783 186 L CB -0.515 41.326 42.059 -0.363 0.000 0.919 186 L HN 0.861 nan 8.230 nan 0.000 0.442 187 R N -0.572 119.767 120.500 -0.267 0.000 2.075 187 R HA -0.142 4.199 4.340 0.002 0.000 0.232 187 R C 2.128 178.309 176.300 -0.199 0.000 1.126 187 R CA 1.587 57.552 56.100 -0.225 0.000 0.963 187 R CB -0.268 29.945 30.300 -0.145 0.000 0.858 187 R HN 0.446 nan 8.270 nan 0.000 0.435 188 E N 0.295 120.398 120.200 -0.161 0.000 2.077 188 E HA -0.205 4.146 4.350 0.002 0.000 0.193 188 E C 1.963 178.491 176.600 -0.119 0.000 0.989 188 E CA 1.187 57.521 56.400 -0.110 0.000 0.800 188 E CB -0.062 29.590 29.700 -0.079 0.000 0.746 188 E HN 0.227 nan 8.360 nan 0.000 0.452 189 L N 1.693 122.797 121.223 -0.199 0.000 2.017 189 L HA -0.207 4.134 4.340 0.002 0.000 0.208 189 L C 2.002 178.771 176.870 -0.168 0.000 1.073 189 L CA 1.833 56.556 54.840 -0.194 0.000 0.745 189 L CB -0.175 41.651 42.059 -0.389 0.000 0.894 189 L HN -0.066 nan 8.230 nan 0.000 0.432 190 K N -0.721 119.447 120.400 -0.386 0.000 2.147 190 K HA -0.245 4.077 4.320 0.002 0.000 0.205 190 K C 2.168 178.735 176.600 -0.055 0.000 1.049 190 K CA 1.588 57.708 56.287 -0.277 0.000 0.936 190 K CB -0.168 32.090 32.500 -0.404 0.000 0.722 190 K HN 0.279 nan 8.250 nan 0.000 0.446 191 K N 1.571 121.931 120.400 -0.066 0.000 2.025 191 K HA -0.176 4.145 4.320 0.002 0.000 0.207 191 K C 2.029 178.678 176.600 0.082 0.000 1.049 191 K CA 1.447 57.740 56.287 0.010 0.000 0.933 191 K CB 0.078 32.569 32.500 -0.016 0.000 0.714 191 K HN -0.185 nan 8.250 nan 0.000 0.438 192 K N 0.825 121.259 120.400 0.057 0.000 2.044 192 K HA -0.169 4.152 4.320 0.002 0.000 0.210 192 K C 1.947 178.601 176.600 0.091 0.000 1.049 192 K CA 1.375 57.715 56.287 0.089 0.000 0.927 192 K CB -0.461 32.082 32.500 0.071 0.000 0.713 192 K HN 0.155 nan 8.250 nan 0.000 0.443 193 L N -0.377 120.894 121.223 0.081 0.000 2.012 193 L HA -0.196 4.145 4.340 0.002 0.000 0.210 193 L C 2.033 178.908 176.870 0.008 0.000 1.073 193 L CA 1.782 56.635 54.840 0.022 0.000 0.748 193 L CB -0.769 41.294 42.059 0.007 0.000 0.891 193 L HN 0.285 nan 8.230 nan 0.000 0.431 194 Y N -0.751 119.514 120.300 -0.059 0.000 2.097 194 Y HA -0.275 4.276 4.550 0.002 0.000 0.282 194 Y C 2.313 178.182 175.900 -0.052 0.000 1.152 194 Y CA 1.931 60.003 58.100 -0.046 0.000 1.136 194 Y CB -0.357 38.090 38.460 -0.021 0.000 0.975 194 Y HN 0.181 nan 8.280 nan 0.000 0.498 195 L N -0.440 120.821 121.223 0.064 0.000 2.012 195 L HA -0.285 4.056 4.340 0.002 0.000 0.210 195 L C 2.927 179.619 176.870 -0.297 0.000 1.073 195 L CA 1.888 56.687 54.840 -0.068 0.000 0.748 195 L CB -1.764 40.360 42.059 0.108 0.000 0.891 195 L HN 0.537 nan 8.230 nan 0.000 0.431 196 C N -0.626 118.575 119.300 -0.165 0.000 2.413 196 C HA -0.196 4.265 4.460 0.002 0.000 0.276 196 C C 2.882 177.691 174.990 -0.302 0.000 1.236 196 C CA 0.726 59.596 59.018 -0.247 0.000 1.735 196 C CB -0.931 26.743 27.740 -0.111 0.000 2.031 196 C HN 0.492 nan 8.230 nan 0.000 0.474 197 L N -0.005 121.091 121.223 -0.212 0.000 2.131 197 L HA -0.163 4.179 4.340 0.002 0.000 0.210 197 L C 2.825 179.574 176.870 -0.202 0.000 1.092 197 L CA 1.229 55.978 54.840 -0.152 0.000 0.759 197 L CB -0.631 41.352 42.059 -0.127 0.000 0.903 197 L HN 0.377 nan 8.230 nan 0.000 0.435 198 M N -0.789 118.625 119.600 -0.309 0.000 2.086 198 M HA -0.201 4.281 4.480 0.002 0.000 0.261 198 M C 2.654 178.721 176.300 -0.389 0.000 1.067 198 M CA 1.751 56.907 55.300 -0.241 0.000 1.116 198 M CB -1.110 31.364 32.600 -0.209 0.000 1.348 198 M HN 0.225 nan 8.290 nan 0.000 0.407 199 S N 0.174 115.552 115.700 -0.536 0.000 2.370 199 S HA -0.108 4.364 4.470 0.002 0.000 0.226 199 S C 1.953 176.344 174.600 -0.348 0.000 1.033 199 S CA 1.569 59.419 58.200 -0.584 0.000 1.011 199 S CB -0.205 62.501 63.200 -0.824 0.000 0.852 199 S HN 0.271 nan 8.310 nan 0.000 0.457 200 V N 2.124 121.893 119.914 -0.241 0.000 2.427 200 V HA -0.112 4.009 4.120 0.002 0.000 0.248 200 V C 2.399 178.525 176.094 0.053 0.000 1.051 200 V CA 2.060 64.342 62.300 -0.030 0.000 1.048 200 V CB -1.188 30.701 31.823 0.110 0.000 0.666 200 V HN 0.619 nan 8.190 nan 0.000 0.456 201 N N 0.667 119.363 118.700 -0.006 0.000 2.120 201 N HA -0.140 4.601 4.740 0.002 0.000 0.188 201 N C 1.756 177.271 175.510 0.009 0.000 1.024 201 N CA 1.537 54.627 53.050 0.066 0.000 0.852 201 N CB -0.277 38.283 38.487 0.121 0.000 1.003 201 N HN 0.400 nan 8.380 nan 0.000 0.424 202 A N 0.429 123.083 122.820 -0.276 0.000 1.902 202 A HA -0.079 4.242 4.320 0.002 0.000 0.217 202 A C 2.068 179.588 177.584 -0.107 0.000 1.181 202 A CA 1.316 53.111 52.037 -0.403 0.000 0.623 202 A CB -0.964 17.528 19.000 -0.847 0.000 0.818 202 A HN 0.418 nan 8.150 nan 0.000 0.443 203 L N 0.371 121.559 121.223 -0.058 0.000 1.970 203 L HA -0.185 4.156 4.340 0.002 0.000 0.212 203 L C 2.041 179.051 176.870 0.234 0.000 1.071 203 L CA 2.681 57.557 54.840 0.059 0.000 0.751 203 L CB -1.187 40.926 42.059 0.091 0.000 0.889 203 L HN 0.547 nan 8.230 nan 0.000 0.432 204 E N -0.629 119.758 120.200 0.313 0.000 2.158 204 E HA -0.049 4.303 4.350 0.002 0.000 0.191 204 E C 2.030 178.894 176.600 0.439 0.000 0.982 204 E CA 0.907 57.565 56.400 0.429 0.000 0.823 204 E CB -0.182 29.775 29.700 0.429 0.000 0.766 204 E HN 0.657 nan 8.360 nan 0.000 0.468 205 A N 0.354 123.351 122.820 0.296 0.000 2.021 205 A HA 0.045 4.367 4.320 0.002 0.000 0.216 205 A C 1.905 179.592 177.584 0.172 0.000 1.163 205 A CA 0.659 52.821 52.037 0.209 0.000 0.676 205 A CB 0.063 19.139 19.000 0.127 0.000 0.818 205 A HN 0.084 nan 8.150 nan 0.000 0.453 206 I N -2.242 118.440 120.570 0.186 0.000 3.534 206 I HA 0.025 4.196 4.170 0.002 0.000 0.251 206 I C 2.397 178.604 176.117 0.150 0.000 1.136 206 I CA -0.035 61.350 61.300 0.141 0.000 1.475 206 I CB -0.297 37.752 38.000 0.083 0.000 1.526 206 I HN 0.092 nan 8.210 nan 0.000 0.454 207 R N 0.737 121.279 120.500 0.071 0.000 2.096 207 R HA -0.189 4.152 4.340 0.002 0.000 0.240 207 R C 2.271 178.482 176.300 -0.148 0.000 1.139 207 R CA 1.843 57.928 56.100 -0.025 0.000 0.952 207 R CB -0.607 29.623 30.300 -0.117 0.000 0.854 207 R HN 0.176 nan 8.270 nan 0.000 0.436 208 F N -0.321 119.522 119.950 -0.179 0.000 2.216 208 F HA -0.149 4.379 4.527 0.002 0.000 0.300 208 F C 1.910 177.075 175.800 -1.058 0.000 1.085 208 F CA 1.169 58.821 58.000 -0.579 0.000 1.326 208 F CB -0.273 38.426 39.000 -0.500 0.000 1.027 208 F HN -0.014 nan 8.300 nan 0.000 0.497 209 Y N -1.261 118.883 120.300 -0.260 0.000 2.373 209 Y HA -0.142 4.409 4.550 0.002 0.000 0.293 209 Y C 2.325 178.352 175.900 0.212 0.000 1.129 209 Y CA 0.807 58.908 58.100 0.002 0.000 1.226 209 Y CB -0.803 37.805 38.460 0.246 0.000 1.000 209 Y HN -0.185 nan 8.280 nan 0.000 0.549 210 V N -0.487 119.583 119.914 0.259 0.000 2.307 210 V HA -0.280 3.842 4.120 0.002 0.000 0.245 210 V C 2.381 178.589 176.094 0.189 0.000 1.045 210 V CA 2.046 64.545 62.300 0.332 0.000 1.024 210 V CB -1.031 30.953 31.823 0.270 0.000 0.651 210 V HN 0.547 nan 8.190 nan 0.000 0.449 211 S N 0.120 115.828 115.700 0.015 0.000 2.382 211 S HA -0.187 4.285 4.470 0.002 0.000 0.228 211 S C 1.936 176.579 174.600 0.072 0.000 1.027 211 S CA 1.371 59.578 58.200 0.012 0.000 0.991 211 S CB -0.697 62.426 63.200 -0.129 0.000 0.823 211 S HN 0.406 nan 8.310 nan 0.000 0.469 212 F N 2.789 122.732 119.950 -0.012 0.000 2.216 212 F HA 0.177 4.705 4.527 0.002 0.000 0.300 212 F C 2.872 178.588 175.800 -0.140 0.000 1.085 212 F CA -0.250 57.637 58.000 -0.188 0.000 1.326 212 F CB -1.539 37.441 39.000 -0.034 0.000 1.027 212 F HN 0.342 nan 8.300 nan 0.000 0.497 213 A N -0.451 122.495 122.820 0.210 0.000 1.883 213 A HA -0.216 4.105 4.320 0.002 0.000 0.217 213 A C 2.446 180.127 177.584 0.162 0.000 1.186 213 A CA 1.943 54.047 52.037 0.113 0.000 0.624 213 A CB -1.458 17.484 19.000 -0.096 0.000 0.822 213 A HN 0.443 nan 8.150 nan 0.000 0.444 214 C N -0.480 118.896 119.300 0.126 0.000 2.432 214 C HA -0.074 4.387 4.460 0.002 0.000 0.277 214 C C 3.274 178.366 174.990 0.169 0.000 1.249 214 C CA 1.279 60.377 59.018 0.134 0.000 1.725 214 C CB -1.364 26.452 27.740 0.127 0.000 2.028 214 C HN 0.639 nan 8.230 nan 0.000 0.477 215 S N 1.180 116.889 115.700 0.015 0.000 2.356 215 S HA -0.128 4.344 4.470 0.002 0.000 0.223 215 S C 1.415 175.932 174.600 -0.138 0.000 1.032 215 S CA 1.562 59.720 58.200 -0.070 0.000 1.005 215 S CB -0.516 62.450 63.200 -0.391 0.000 0.867 215 S HN 0.524 nan 8.310 nan 0.000 0.449 216 F N 2.002 121.910 119.950 -0.070 0.000 2.365 216 F HA 0.155 4.684 4.527 0.002 0.000 0.300 216 F C 2.481 178.105 175.800 -0.294 0.000 1.090 216 F CA -0.186 57.564 58.000 -0.416 0.000 1.408 216 F CB -1.241 37.459 39.000 -0.500 0.000 1.060 216 F HN 0.173 nan 8.300 nan 0.000 0.534 217 A N -0.074 122.795 122.820 0.082 0.000 1.902 217 A HA -0.174 4.147 4.320 0.002 0.000 0.217 217 A C 2.071 179.498 177.584 -0.262 0.000 1.181 217 A CA 1.482 53.430 52.037 -0.149 0.000 0.623 217 A CB -1.257 17.704 19.000 -0.065 0.000 0.818 217 A HN 0.277 nan 8.150 nan 0.000 0.443 218 F N 0.155 120.071 119.950 -0.056 0.000 2.113 218 F HA -0.070 4.458 4.527 0.002 0.000 0.297 218 F C 2.838 178.583 175.800 -0.092 0.000 1.103 218 F CA 1.070 59.040 58.000 -0.051 0.000 1.248 218 F CB -0.687 38.324 39.000 0.017 0.000 0.999 218 F HN 0.247 nan 8.300 nan 0.000 0.475 219 A N -0.218 122.632 122.820 0.050 0.000 1.978 219 A HA -0.198 4.123 4.320 0.002 0.000 0.220 219 A C 2.175 179.783 177.584 0.041 0.000 1.170 219 A CA 1.698 53.716 52.037 -0.032 0.000 0.636 219 A CB -0.594 18.180 19.000 -0.377 0.000 0.810 219 A HN 0.307 nan 8.150 nan 0.000 0.448 220 E N 0.039 120.195 120.200 -0.073 0.000 2.153 220 E HA -0.161 4.191 4.350 0.002 0.000 0.194 220 E C 1.584 178.141 176.600 -0.070 0.000 0.988 220 E CA 0.970 57.318 56.400 -0.085 0.000 0.811 220 E CB -0.222 29.196 29.700 -0.469 0.000 0.746 220 E HN 0.716 nan 8.360 nan 0.000 0.466 221 R N 0.841 121.301 120.500 -0.066 0.000 2.391 221 R HA 0.119 4.460 4.340 0.002 0.000 0.249 221 R C -0.137 176.171 176.300 0.014 0.000 0.957 221 R CA -0.024 56.055 56.100 -0.035 0.000 1.093 221 R CB -0.133 30.143 30.300 -0.040 0.000 1.156 221 R HN 0.093 nan 8.270 nan 0.000 0.526 222 E N 0.957 121.183 120.200 0.043 0.000 2.389 222 E HA -0.199 4.152 4.350 0.002 0.000 0.243 222 E C -0.806 175.822 176.600 0.046 0.000 1.154 222 E CA 0.496 56.930 56.400 0.058 0.000 0.723 222 E CB -1.480 28.245 29.700 0.041 0.000 1.261 222 E HN 0.406 nan 8.360 nan 0.000 0.390 223 L N -0.039 121.220 121.223 0.061 0.000 2.370 223 L HA 0.464 4.805 4.340 0.002 0.000 0.266 223 L C 0.705 177.582 176.870 0.013 0.000 1.002 223 L CA -1.372 53.490 54.840 0.036 0.000 0.818 223 L CB 1.287 43.396 42.059 0.083 0.000 1.325 223 L HN 0.049 nan 8.230 nan 0.000 0.418 224 M N 0.805 120.357 119.600 -0.079 0.000 2.253 224 M HA -0.193 4.289 4.480 0.002 0.000 0.195 224 M C 0.653 176.948 176.300 -0.008 0.000 0.512 224 M CA 0.706 55.936 55.300 -0.117 0.000 0.442 224 M CB -1.916 30.531 32.600 -0.255 0.000 1.189 224 M HN 0.747 nan 8.290 nan 0.000 0.923 225 E N -0.525 119.686 120.200 0.017 0.000 2.371 225 E HA 0.075 4.426 4.350 0.002 0.000 0.194 225 E C 1.978 178.613 176.600 0.059 0.000 1.012 225 E CA 0.829 57.268 56.400 0.064 0.000 0.860 225 E CB 0.208 29.958 29.700 0.082 0.000 0.811 225 E HN 0.813 nan 8.360 nan 0.000 0.502 226 G N 2.019 110.835 108.800 0.027 0.000 2.395 226 G HA2 -0.268 3.693 3.960 0.002 0.000 0.214 226 G HA3 -0.268 3.693 3.960 0.002 0.000 0.214 226 G C 1.439 176.361 174.900 0.037 0.000 1.177 226 G CA 0.473 45.590 45.100 0.028 0.000 0.794 226 G HN 0.208 nan 8.290 nan 0.000 0.532 227 N N 1.429 120.150 118.700 0.035 0.000 2.149 227 N HA -0.125 4.616 4.740 0.002 0.000 0.188 227 N C 2.455 177.989 175.510 0.041 0.000 1.019 227 N CA 1.430 54.521 53.050 0.068 0.000 0.857 227 N CB -0.193 38.389 38.487 0.159 0.000 0.997 227 N HN 0.222 nan 8.380 nan 0.000 0.426 228 A N 1.170 124.020 122.820 0.050 0.000 1.902 228 A HA -0.150 4.171 4.320 0.002 0.000 0.217 228 A C 2.241 179.917 177.584 0.155 0.000 1.181 228 A CA 1.425 53.512 52.037 0.083 0.000 0.623 228 A CB -0.579 18.471 19.000 0.084 0.000 0.818 228 A HN 0.385 nan 8.150 nan 0.000 0.443 229 K N -0.544 119.918 120.400 0.103 0.000 2.097 229 K HA -0.048 4.273 4.320 0.002 0.000 0.206 229 K C 1.758 178.308 176.600 -0.084 0.000 1.049 229 K CA 1.416 57.730 56.287 0.045 0.000 0.933 229 K CB -0.270 32.249 32.500 0.031 0.000 0.717 229 K HN 0.540 nan 8.250 nan 0.000 0.442 230 I N 0.813 121.337 120.570 -0.078 0.000 2.233 230 I HA -0.257 3.915 4.170 0.002 0.000 0.243 230 I C 1.841 177.804 176.117 -0.256 0.000 1.093 230 I CA 0.617 61.805 61.300 -0.186 0.000 1.380 230 I CB -0.129 37.873 38.000 0.003 0.000 1.067 230 I HN 0.151 nan 8.210 nan 0.000 0.413 231 I N 0.594 121.077 120.570 -0.146 0.000 2.361 231 I HA -0.259 3.912 4.170 0.002 0.000 0.251 231 I C 2.586 178.567 176.117 -0.226 0.000 1.133 231 I CA 1.367 62.520 61.300 -0.245 0.000 1.413 231 I CB -1.373 36.388 38.000 -0.397 0.000 1.073 231 I HN 0.236 nan 8.210 nan 0.000 0.424 232 R N 1.182 121.683 120.500 0.003 0.000 2.083 232 R HA -0.138 4.203 4.340 0.002 0.000 0.237 232 R C 2.332 178.462 176.300 -0.283 0.000 1.137 232 R CA 1.509 57.616 56.100 0.010 0.000 0.951 232 R CB -0.416 29.911 30.300 0.046 0.000 0.851 232 R HN 0.285 nan 8.270 nan 0.000 0.434 233 L N -0.292 120.632 121.223 -0.500 0.000 2.093 233 L HA -0.094 4.248 4.340 0.002 0.000 0.208 233 L C 2.283 178.793 176.870 -0.601 0.000 1.085 233 L CA 1.016 55.375 54.840 -0.802 0.000 0.755 233 L CB -0.281 40.800 42.059 -1.631 0.000 0.904 233 L HN 0.243 nan 8.230 nan 0.000 0.435 234 I N -0.242 120.010 120.570 -0.531 0.000 2.252 234 I HA -0.254 3.917 4.170 0.002 0.000 0.245 234 I C 2.763 178.641 176.117 -0.398 0.000 1.102 234 I CA 1.060 62.081 61.300 -0.466 0.000 1.385 234 I CB -0.424 37.256 38.000 -0.533 0.000 1.064 234 I HN 0.200 nan 8.210 nan 0.000 0.414 235 A N 0.666 123.144 122.820 -0.569 0.000 1.933 235 A HA -0.227 4.094 4.320 0.002 0.000 0.218 235 A C 2.460 179.936 177.584 -0.180 0.000 1.175 235 A CA 1.344 53.035 52.037 -0.577 0.000 0.628 235 A CB -0.607 17.934 19.000 -0.766 0.000 0.814 235 A HN 0.289 nan 8.150 nan 0.000 0.444 236 R N -0.249 120.129 120.500 -0.204 0.000 2.105 236 R HA -0.169 4.172 4.340 0.002 0.000 0.239 236 R C 1.170 177.458 176.300 -0.019 0.000 1.135 236 R CA 1.925 57.924 56.100 -0.167 0.000 0.967 236 R CB -0.379 29.691 30.300 -0.383 0.000 0.861 236 R HN 0.499 nan 8.270 nan 0.000 0.442 237 D N 0.071 120.489 120.400 0.030 0.000 2.123 237 D HA -0.140 4.502 4.640 0.002 0.000 0.200 237 D C 1.760 177.901 176.300 -0.265 0.000 0.976 237 D CA 0.938 54.997 54.000 0.098 0.000 0.831 237 D CB -0.203 40.790 40.800 0.322 0.000 0.974 237 D HN 0.189 nan 8.370 nan 0.000 0.469 238 E N 1.051 121.151 120.200 -0.167 0.000 2.130 238 E HA -0.151 4.200 4.350 0.002 0.000 0.196 238 E C 1.887 178.590 176.600 0.172 0.000 0.998 238 E CA 1.250 57.623 56.400 -0.045 0.000 0.806 238 E CB -0.272 29.532 29.700 0.174 0.000 0.738 238 E HN 0.198 nan 8.360 nan 0.000 0.459 239 A N 0.241 123.194 122.820 0.222 0.000 1.908 239 A HA -0.179 4.142 4.320 0.002 0.000 0.218 239 A C 2.256 179.959 177.584 0.199 0.000 1.181 239 A CA 1.537 53.730 52.037 0.260 0.000 0.627 239 A CB -0.726 18.412 19.000 0.229 0.000 0.818 239 A HN 0.325 nan 8.150 nan 0.000 0.445 240 L N -1.506 119.838 121.223 0.202 0.000 2.046 240 L HA -0.210 4.131 4.340 0.002 0.000 0.208 240 L C 2.576 179.619 176.870 0.289 0.000 1.077 240 L CA 1.722 56.697 54.840 0.225 0.000 0.747 240 L CB -1.025 41.252 42.059 0.363 0.000 0.896 240 L HN 0.565 nan 8.230 nan 0.000 0.432 241 H N 0.359 119.556 119.070 0.211 0.000 2.319 241 H HA -0.176 4.381 4.556 0.002 0.000 0.299 241 H C 2.300 177.598 175.328 -0.050 0.000 1.092 241 H CA 1.417 57.462 56.048 -0.005 0.000 1.302 241 H CB -0.053 29.758 29.762 0.081 0.000 1.373 241 H HN 0.296 nan 8.280 nan 0.000 0.497 242 L N -0.009 121.346 121.223 0.220 0.000 2.141 242 L HA -0.055 4.286 4.340 0.002 0.000 0.209 242 L C 1.814 178.748 176.870 0.106 0.000 1.094 242 L CA 1.547 56.484 54.840 0.161 0.000 0.763 242 L CB -1.443 40.732 42.059 0.193 0.000 0.908 242 L HN 0.138 nan 8.230 nan 0.000 0.437 243 T N 1.315 115.929 114.554 0.101 0.000 2.788 243 T HA -0.061 4.290 4.350 0.002 0.000 0.268 243 T C 1.972 176.727 174.700 0.091 0.000 1.044 243 T CA 1.589 63.748 62.100 0.098 0.000 1.139 243 T CB -0.639 68.256 68.868 0.044 0.000 0.867 243 T HN 0.652 nan 8.240 nan 0.000 0.454 244 G N 1.728 110.523 108.800 -0.009 0.000 2.421 244 G HA2 -0.240 3.722 3.960 0.002 0.000 0.216 244 G HA3 -0.240 3.722 3.960 0.002 0.000 0.216 244 G C 1.841 176.835 174.900 0.157 0.000 1.171 244 G CA 1.638 46.739 45.100 0.002 0.000 0.775 244 G HN 0.604 nan 8.290 nan 0.000 0.543 245 T N -1.037 113.565 114.554 0.080 0.000 2.867 245 T HA -0.039 4.312 4.350 0.002 0.000 0.268 245 T C 2.212 176.983 174.700 0.118 0.000 1.057 245 T CA 1.423 63.596 62.100 0.122 0.000 1.136 245 T CB -0.229 68.698 68.868 0.098 0.000 0.874 245 T HN 0.393 nan 8.240 nan 0.000 0.466 246 Q N 0.387 120.244 119.800 0.095 0.000 1.993 246 Q HA -0.133 4.209 4.340 0.002 0.000 0.202 246 Q C 2.464 178.474 176.000 0.017 0.000 0.984 246 Q CA 1.622 57.444 55.803 0.032 0.000 0.837 246 Q CB -0.330 28.401 28.738 -0.012 0.000 0.902 246 Q HN 0.694 nan 8.270 nan 0.000 0.423 247 H N -0.013 119.035 119.070 -0.036 0.000 2.390 247 H HA -0.136 4.421 4.556 0.002 0.000 0.298 247 H C 2.169 177.503 175.328 0.010 0.000 1.106 247 H CA 1.437 57.436 56.048 -0.083 0.000 1.297 247 H CB -0.036 29.580 29.762 -0.243 0.000 1.375 247 H HN 0.309 nan 8.280 nan 0.000 0.509 248 M N 0.159 119.926 119.600 0.278 0.000 2.067 248 M HA -0.169 4.312 4.480 0.002 0.000 0.260 248 M C 2.576 179.010 176.300 0.222 0.000 1.069 248 M CA 1.383 56.884 55.300 0.335 0.000 1.117 248 M CB -0.310 32.531 32.600 0.401 0.000 1.334 248 M HN 0.145 nan 8.290 nan 0.000 0.407 249 L N 0.142 121.450 121.223 0.141 0.000 2.079 249 L HA -0.254 4.087 4.340 0.002 0.000 0.210 249 L C 2.118 179.068 176.870 0.133 0.000 1.081 249 L CA 0.972 55.868 54.840 0.093 0.000 0.752 249 L CB -0.783 41.256 42.059 -0.033 0.000 0.896 249 L HN 0.374 nan 8.230 nan 0.000 0.433 250 N N -0.525 118.206 118.700 0.052 0.000 2.270 250 N HA -0.096 4.646 4.740 0.002 0.000 0.181 250 N C 1.728 177.251 175.510 0.021 0.000 1.016 250 N CA 0.841 53.897 53.050 0.010 0.000 0.870 250 N CB -0.127 38.306 38.487 -0.091 0.000 0.979 250 N HN 0.113 nan 8.380 nan 0.000 0.431 251 L N 1.012 122.246 121.223 0.018 0.000 2.056 251 L HA 0.042 4.383 4.340 0.002 0.000 0.207 251 L C 2.143 179.059 176.870 0.078 0.000 1.078 251 L CA 1.010 55.842 54.840 -0.015 0.000 0.749 251 L CB -0.953 41.014 42.059 -0.154 0.000 0.901 251 L HN 0.137 nan 8.230 nan 0.000 0.433 252 L N -0.718 120.599 121.223 0.157 0.000 2.056 252 L HA -0.208 4.133 4.340 0.002 0.000 0.207 252 L C 2.701 179.645 176.870 0.123 0.000 1.078 252 L CA 1.334 56.292 54.840 0.197 0.000 0.749 252 L CB -0.463 41.793 42.059 0.328 0.000 0.901 252 L HN 0.338 nan 8.230 nan 0.000 0.433 253 R N 0.174 120.761 120.500 0.145 0.000 2.092 253 R HA -0.097 4.244 4.340 0.002 0.000 0.231 253 R C 2.166 178.485 176.300 0.031 0.000 1.119 253 R CA 1.425 57.566 56.100 0.069 0.000 0.970 253 R CB -0.949 29.424 30.300 0.122 0.000 0.864 253 R HN 0.308 nan 8.270 nan 0.000 0.440 254 S N -0.125 115.599 115.700 0.040 0.000 2.603 254 S HA 0.118 4.589 4.470 0.002 0.000 0.229 254 S C 1.620 176.241 174.600 0.037 0.000 0.972 254 S CA 0.191 58.407 58.200 0.028 0.000 0.935 254 S CB -0.219 62.995 63.200 0.023 0.000 0.769 254 S HN 0.729 nan 8.310 nan 0.000 0.536 255 G N 0.933 109.760 108.800 0.046 0.000 2.186 255 G HA2 -0.312 3.649 3.960 0.002 0.000 0.266 255 G HA3 -0.312 3.649 3.960 0.002 0.000 0.266 255 G C 0.874 175.823 174.900 0.082 0.000 0.982 255 G CA 0.196 45.327 45.100 0.053 0.000 0.670 255 G HN 1.377 nan 8.290 nan 0.000 0.533 256 A N -0.878 122.001 122.820 0.098 0.000 2.248 256 A HA 0.382 4.703 4.320 0.002 0.000 0.210 256 A C 1.616 179.329 177.584 0.215 0.000 1.174 256 A CA 2.134 54.254 52.037 0.138 0.000 0.750 256 A CB -0.185 18.900 19.000 0.140 0.000 0.780 256 A HN 0.606 nan 8.150 nan 0.000 0.478 257 D N -1.512 119.013 120.400 0.208 0.000 3.239 257 D HA 0.091 4.733 4.640 0.002 0.000 0.265 257 D C -0.421 175.998 176.300 0.198 0.000 1.442 257 D CA 0.345 54.509 54.000 0.274 0.000 1.178 257 D CB 0.525 41.515 40.800 0.317 0.000 1.198 257 D HN 0.138 nan 8.370 nan 0.000 0.366 258 D N -0.865 119.637 120.400 0.171 0.000 2.620 258 D HA 0.313 4.954 4.640 0.002 0.000 0.252 258 D C -2.222 174.126 176.300 0.080 0.000 1.207 258 D CA -2.112 51.967 54.000 0.132 0.000 0.884 258 D CB 2.360 43.259 40.800 0.166 0.000 1.262 258 D HN -0.125 nan 8.370 nan 0.000 0.552 259 P HA -0.068 nan 4.420 nan 0.000 0.220 259 P C 0.962 178.259 177.300 -0.006 0.000 1.148 259 P CA 0.669 63.783 63.100 0.023 0.000 0.803 259 P CB 0.373 32.087 31.700 0.023 0.000 0.782 260 E N -1.053 119.140 120.200 -0.011 0.000 2.204 260 E HA -0.147 4.204 4.350 0.002 0.000 0.194 260 E C 1.673 178.228 176.600 -0.075 0.000 0.989 260 E CA 0.854 57.225 56.400 -0.048 0.000 0.824 260 E CB -0.187 29.477 29.700 -0.062 0.000 0.756 260 E HN 0.052 nan 8.360 nan 0.000 0.477 261 M N 0.124 119.693 119.600 -0.050 0.000 2.132 261 M HA -0.062 4.419 4.480 0.002 0.000 0.263 261 M C 2.396 178.607 176.300 -0.148 0.000 1.065 261 M CA 1.259 56.505 55.300 -0.089 0.000 1.122 261 M CB -1.070 31.536 32.600 0.011 0.000 1.365 261 M HN 0.160 nan 8.290 nan 0.000 0.411 262 A N 0.030 122.804 122.820 -0.077 0.000 1.940 262 A HA -0.198 4.124 4.320 0.002 0.000 0.219 262 A C 2.074 179.594 177.584 -0.106 0.000 1.176 262 A CA 1.848 53.839 52.037 -0.078 0.000 0.631 262 A CB -0.680 18.304 19.000 -0.028 0.000 0.814 262 A HN 0.594 nan 8.150 nan 0.000 0.446 263 E N -0.274 119.867 120.200 -0.098 0.000 2.047 263 E HA -0.121 4.230 4.350 0.002 0.000 0.191 263 E C 1.898 178.417 176.600 -0.134 0.000 0.987 263 E CA 1.092 57.435 56.400 -0.094 0.000 0.799 263 E CB -0.235 29.419 29.700 -0.076 0.000 0.752 263 E HN 0.572 nan 8.360 nan 0.000 0.449 264 I N 1.376 121.837 120.570 -0.182 0.000 2.264 264 I HA -0.276 3.895 4.170 0.002 0.000 0.248 264 I C 2.525 178.433 176.117 -0.347 0.000 1.111 264 I CA 1.094 62.252 61.300 -0.237 0.000 1.382 264 I CB -1.168 36.670 38.000 -0.270 0.000 1.060 264 I HN 0.064 nan 8.210 nan 0.000 0.418 265 A N 0.827 123.370 122.820 -0.461 0.000 1.865 265 A HA -0.224 4.097 4.320 0.002 0.000 0.217 265 A C 2.192 179.685 177.584 -0.153 0.000 1.191 265 A CA 1.829 53.582 52.037 -0.473 0.000 0.623 265 A CB -0.547 18.271 19.000 -0.303 0.000 0.826 265 A HN 0.317 nan 8.150 nan 0.000 0.444 266 E N 0.066 120.199 120.200 -0.111 0.000 2.150 266 E HA -0.092 4.259 4.350 0.002 0.000 0.193 266 E C 1.794 178.367 176.600 -0.046 0.000 0.985 266 E CA 1.234 57.600 56.400 -0.057 0.000 0.814 266 E CB -0.293 29.376 29.700 -0.051 0.000 0.752 266 E HN 0.775 nan 8.360 nan 0.000 0.466 267 E N -1.220 118.943 120.200 -0.063 0.000 2.478 267 E HA -0.061 4.291 4.350 0.002 0.000 0.198 267 E C 0.860 177.451 176.600 -0.016 0.000 1.046 267 E CA 0.471 56.846 56.400 -0.042 0.000 0.870 267 E CB 0.083 29.751 29.700 -0.053 0.000 0.818 267 E HN 0.224 nan 8.360 nan 0.000 0.527 268 C N 0.168 119.467 119.300 -0.002 0.000 3.392 268 C HA 0.189 4.650 4.460 0.002 0.000 0.301 268 C C 1.871 176.918 174.990 0.095 0.000 1.354 268 C CA -0.782 58.273 59.018 0.061 0.000 1.732 268 C CB 0.066 27.876 27.740 0.115 0.000 2.269 268 C HN 0.296 nan 8.230 nan 0.000 0.673 269 K N 1.228 121.668 120.400 0.067 0.000 2.117 269 K HA -0.280 4.041 4.320 0.002 0.000 0.215 269 K C 1.930 178.583 176.600 0.089 0.000 1.053 269 K CA 1.743 58.072 56.287 0.071 0.000 0.935 269 K CB -0.300 32.209 32.500 0.014 0.000 0.719 269 K HN 0.500 nan 8.250 nan 0.000 0.460 270 Q N 0.692 120.523 119.800 0.052 0.000 2.016 270 Q HA -0.117 4.224 4.340 0.002 0.000 0.200 270 Q C 2.033 178.116 176.000 0.139 0.000 0.978 270 Q CA 1.432 57.272 55.803 0.061 0.000 0.833 270 Q CB -0.142 28.602 28.738 0.009 0.000 0.895 270 Q HN 0.469 nan 8.270 nan 0.000 0.427 271 E N -0.570 119.701 120.200 0.118 0.000 2.160 271 E HA -0.167 4.185 4.350 0.002 0.000 0.195 271 E C 2.224 178.920 176.600 0.161 0.000 0.991 271 E CA 1.183 57.663 56.400 0.133 0.000 0.810 271 E CB -0.100 29.670 29.700 0.117 0.000 0.742 271 E HN 0.301 nan 8.360 nan 0.000 0.466 272 C N 0.196 119.604 119.300 0.180 0.000 2.476 272 C HA -0.113 4.348 4.460 0.002 0.000 0.278 272 C C 2.495 177.639 174.990 0.256 0.000 1.274 272 C CA 0.399 59.537 59.018 0.200 0.000 1.713 272 C CB -0.904 26.961 27.740 0.208 0.000 2.039 272 C HN 0.498 nan 8.230 nan 0.000 0.484 273 Y N 2.494 122.847 120.300 0.088 0.000 2.151 273 Y HA -0.239 4.312 4.550 0.002 0.000 0.284 273 Y C 2.047 177.997 175.900 0.084 0.000 1.166 273 Y CA 2.206 60.335 58.100 0.047 0.000 1.163 273 Y CB -0.449 38.004 38.460 -0.012 0.000 0.974 273 Y HN 0.338 nan 8.280 nan 0.000 0.511 274 D N 0.214 120.769 120.400 0.259 0.000 2.117 274 D HA -0.163 4.478 4.640 0.002 0.000 0.197 274 D C 2.162 178.514 176.300 0.085 0.000 0.987 274 D CA 1.794 55.891 54.000 0.161 0.000 0.829 274 D CB -0.649 40.251 40.800 0.167 0.000 0.961 274 D HN 0.533 nan 8.370 nan 0.000 0.460 275 L N -1.576 119.704 121.223 0.095 0.000 2.056 275 L HA -0.007 4.334 4.340 0.002 0.000 0.207 275 L C 2.154 178.998 176.870 -0.042 0.000 1.078 275 L CA 1.485 56.343 54.840 0.030 0.000 0.749 275 L CB -1.287 40.752 42.059 -0.032 0.000 0.901 275 L HN -0.160 nan 8.230 nan 0.000 0.433 276 F N 0.148 120.030 119.950 -0.113 0.000 2.102 276 F HA -0.159 4.369 4.527 0.002 0.000 0.298 276 F C 2.466 178.182 175.800 -0.140 0.000 1.105 276 F CA 2.000 59.916 58.000 -0.140 0.000 1.239 276 F CB -0.480 38.404 39.000 -0.194 0.000 0.991 276 F HN -0.104 nan 8.300 nan 0.000 0.474 277 V N -0.211 119.681 119.914 -0.036 0.000 2.343 277 V HA -0.347 3.774 4.120 0.002 0.000 0.247 277 V C 2.315 178.428 176.094 0.032 0.000 1.051 277 V CA 2.219 64.466 62.300 -0.090 0.000 1.036 277 V CB -0.682 30.981 31.823 -0.267 0.000 0.654 277 V HN 0.405 nan 8.190 nan 0.000 0.451 278 Q N -0.233 119.582 119.800 0.026 0.000 2.084 278 Q HA -0.226 4.115 4.340 0.002 0.000 0.202 278 Q C 2.245 178.267 176.000 0.037 0.000 0.978 278 Q CA 1.993 57.822 55.803 0.043 0.000 0.844 278 Q CB -0.276 28.488 28.738 0.044 0.000 0.898 278 Q HN 0.642 nan 8.270 nan 0.000 0.426 279 A N 0.900 123.721 122.820 0.002 0.000 1.883 279 A HA -0.170 4.152 4.320 0.002 0.000 0.217 279 A C 2.330 179.938 177.584 0.039 0.000 1.186 279 A CA 1.883 53.910 52.037 -0.017 0.000 0.624 279 A CB -1.176 17.757 19.000 -0.112 0.000 0.822 279 A HN 0.581 nan 8.150 nan 0.000 0.444 280 A N -1.362 121.514 122.820 0.093 0.000 1.940 280 A HA -0.221 4.100 4.320 0.002 0.000 0.219 280 A C 2.147 179.808 177.584 0.129 0.000 1.176 280 A CA 2.215 54.340 52.037 0.147 0.000 0.631 280 A CB -0.504 18.680 19.000 0.308 0.000 0.814 280 A HN 0.523 nan 8.150 nan 0.000 0.446 281 Q N -0.203 119.679 119.800 0.136 0.000 2.079 281 Q HA -0.168 4.173 4.340 0.002 0.000 0.200 281 Q C 2.188 178.241 176.000 0.089 0.000 0.974 281 Q CA 2.108 57.981 55.803 0.116 0.000 0.840 281 Q CB -0.392 28.412 28.738 0.110 0.000 0.898 281 Q HN 0.780 nan 8.270 nan 0.000 0.430 282 Q N -0.337 119.504 119.800 0.067 0.000 2.061 282 Q HA -0.178 4.163 4.340 0.002 0.000 0.204 282 Q C 1.883 177.930 176.000 0.079 0.000 0.984 282 Q CA 1.336 57.168 55.803 0.049 0.000 0.846 282 Q CB -0.075 28.665 28.738 0.003 0.000 0.902 282 Q HN 0.353 nan 8.270 nan 0.000 0.421 283 E N 1.060 121.308 120.200 0.080 0.000 2.110 283 E HA -0.152 4.199 4.350 0.002 0.000 0.193 283 E C 1.738 178.459 176.600 0.201 0.000 0.988 283 E CA 1.119 57.600 56.400 0.135 0.000 0.804 283 E CB -0.031 29.739 29.700 0.116 0.000 0.745 283 E HN 0.316 nan 8.360 nan 0.000 0.458 284 K N 0.526 121.009 120.400 0.137 0.000 2.103 284 K HA -0.096 4.225 4.320 0.002 0.000 0.204 284 K C 1.604 178.290 176.600 0.144 0.000 1.052 284 K CA 1.176 57.536 56.287 0.121 0.000 0.945 284 K CB 0.077 32.613 32.500 0.061 0.000 0.722 284 K HN -0.010 nan 8.250 nan 0.000 0.443 285 D N -0.092 120.394 120.400 0.145 0.000 2.224 285 D HA -0.172 4.469 4.640 0.002 0.000 0.205 285 D C 1.295 177.720 176.300 0.208 0.000 0.965 285 D CA 0.541 54.627 54.000 0.144 0.000 0.852 285 D CB -0.137 40.730 40.800 0.111 0.000 0.947 285 D HN 0.365 nan 8.370 nan 0.000 0.494 286 W N 1.734 123.039 121.300 0.008 0.000 2.409 286 W HA -0.111 4.550 4.660 0.002 0.000 0.299 286 W C 1.956 178.528 176.519 0.088 0.000 1.203 286 W CA 1.283 58.622 57.345 -0.009 0.000 1.298 286 W CB 0.059 29.440 29.460 -0.132 0.000 1.127 286 W HN -0.024 nan 8.180 nan 0.000 0.528 287 A N 0.654 123.574 122.820 0.167 0.000 1.978 287 A HA -0.273 4.049 4.320 0.002 0.000 0.220 287 A C 1.501 179.192 177.584 0.178 0.000 1.170 287 A CA 2.331 54.467 52.037 0.165 0.000 0.636 287 A CB -1.084 18.076 19.000 0.267 0.000 0.810 287 A HN 0.339 nan 8.150 nan 0.000 0.448 288 D N -2.050 118.430 120.400 0.133 0.000 2.084 288 D HA -0.161 4.481 4.640 0.002 0.000 0.194 288 D C 1.720 178.057 176.300 0.062 0.000 0.990 288 D CA 1.616 55.688 54.000 0.120 0.000 0.826 288 D CB -0.271 40.594 40.800 0.109 0.000 0.971 288 D HN 0.532 nan 8.370 nan 0.000 0.453 289 Y N 0.587 120.807 120.300 -0.133 0.000 2.165 289 Y HA -0.201 4.351 4.550 0.002 0.000 0.286 289 Y C 1.835 177.579 175.900 -0.261 0.000 1.155 289 Y CA 1.125 59.098 58.100 -0.212 0.000 1.164 289 Y CB -0.427 37.827 38.460 -0.343 0.000 0.978 289 Y HN -0.028 nan 8.280 nan 0.000 0.513 290 L N -0.998 119.856 121.223 -0.615 0.000 2.046 290 L HA -0.186 4.155 4.340 0.002 0.000 0.208 290 L C 1.622 178.087 176.870 -0.676 0.000 1.077 290 L CA 1.817 56.145 54.840 -0.853 0.000 0.747 290 L CB -1.027 40.396 42.059 -1.060 0.000 0.896 290 L HN 0.207 nan 8.230 nan 0.000 0.432 291 F N -0.810 119.065 119.950 -0.125 0.000 2.641 291 F HA 0.157 4.686 4.527 0.002 0.000 0.302 291 F C 2.000 177.762 175.800 -0.063 0.000 1.098 291 F CA -0.305 57.664 58.000 -0.052 0.000 1.318 291 F CB -0.519 38.458 39.000 -0.038 0.000 1.035 291 F HN 0.074 nan 8.300 nan 0.000 0.551 292 R N 0.013 120.506 120.500 -0.010 0.000 2.117 292 R HA -0.157 4.184 4.340 0.002 0.000 0.243 292 R C 0.524 176.787 176.300 -0.062 0.000 1.143 292 R CA 2.108 58.180 56.100 -0.046 0.000 0.968 292 R CB -0.619 29.607 30.300 -0.124 0.000 0.863 292 R HN 0.135 nan 8.270 nan 0.000 0.444 293 D N 0.407 120.752 120.400 -0.091 0.000 2.339 293 D HA 0.206 4.848 4.640 0.002 0.000 0.217 293 D C 0.439 176.673 176.300 -0.111 0.000 1.050 293 D CA 1.073 55.013 54.000 -0.101 0.000 0.856 293 D CB 1.033 41.759 40.800 -0.123 0.000 0.922 293 D HN 0.531 nan 8.370 nan 0.000 0.518 294 G N 0.368 109.167 108.800 -0.001 0.000 2.335 294 G HA2 0.072 4.033 3.960 0.002 0.000 0.592 294 G HA3 0.072 4.033 3.960 0.002 0.000 0.592 294 G C -0.157 174.910 174.900 0.277 0.000 1.442 294 G CA -0.340 44.748 45.100 -0.019 0.000 0.976 294 G HN 0.106 nan 8.290 nan 0.000 0.652 295 S N -0.154 115.682 115.700 0.227 0.000 2.623 295 S HA 0.903 5.374 4.470 0.002 0.000 0.278 295 S C 0.531 175.313 174.600 0.304 0.000 1.148 295 S CA 0.276 58.670 58.200 0.324 0.000 1.028 295 S CB 1.334 64.543 63.200 0.015 0.000 1.145 295 S HN 1.952 nan 8.310 nan 0.000 0.523 296 M N -1.246 118.463 119.600 0.183 0.000 2.843 296 M HA 0.585 5.067 4.480 0.002 0.000 0.273 296 M C -1.389 174.914 176.300 0.005 0.000 1.286 296 M CA -0.964 54.388 55.300 0.088 0.000 0.807 296 M CB 0.945 33.536 32.600 -0.014 0.000 1.684 296 M HN 0.490 nan 8.290 nan 0.000 0.458 297 I N 1.831 122.380 120.570 -0.035 0.000 2.683 297 I HA 0.228 4.399 4.170 0.002 0.000 0.286 297 I C 1.298 177.364 176.117 -0.084 0.000 1.175 297 I CA 1.759 63.026 61.300 -0.055 0.000 1.429 297 I CB 0.609 38.570 38.000 -0.065 0.000 1.371 297 I HN 1.113 nan 8.210 nan 0.000 0.569 298 G N 5.003 113.775 108.800 -0.047 0.000 2.205 298 G HA2 -0.272 3.689 3.960 0.002 0.000 0.261 298 G HA3 -0.272 3.689 3.960 0.002 0.000 0.261 298 G C -0.432 174.529 174.900 0.102 0.000 0.980 298 G CA 0.174 45.273 45.100 -0.002 0.000 0.632 298 G HN 0.506 nan 8.290 nan 0.000 0.533 299 L N 0.481 121.721 121.223 0.028 0.000 2.549 299 L HA 0.701 5.042 4.340 0.002 0.000 0.259 299 L C -0.868 175.888 176.870 -0.191 0.000 0.934 299 L CA -0.059 54.794 54.840 0.020 0.000 0.865 299 L CB 2.008 44.153 42.059 0.143 0.000 1.352 299 L HN 0.696 nan 8.230 nan 0.000 0.410 300 N N 1.557 119.960 118.700 -0.495 0.000 3.106 300 N HA 0.338 5.079 4.740 0.002 0.000 0.253 300 N C -0.057 174.789 175.510 -1.106 0.000 1.506 300 N CA -0.588 51.820 53.050 -1.071 0.000 0.876 300 N CB 0.693 38.888 38.487 -0.487 0.000 1.452 300 N HN 0.436 nan 8.380 nan 0.000 0.542 301 K N -0.733 119.080 120.400 -0.978 0.000 2.044 301 K HA -0.185 4.136 4.320 0.002 0.000 0.210 301 K C 0.196 176.686 176.600 -0.183 0.000 1.049 301 K CA 2.187 58.241 56.287 -0.390 0.000 0.927 301 K CB -0.380 32.031 32.500 -0.148 0.000 0.713 301 K HN 0.529 nan 8.250 nan 0.000 0.443 302 D N 0.664 120.962 120.400 -0.170 0.000 2.097 302 D HA -0.150 4.492 4.640 0.002 0.000 0.195 302 D C 1.976 178.236 176.300 -0.066 0.000 0.989 302 D CA 1.204 55.149 54.000 -0.091 0.000 0.827 302 D CB -0.249 40.503 40.800 -0.079 0.000 0.966 302 D HN 0.290 nan 8.370 nan 0.000 0.456 303 I N 0.211 120.728 120.570 -0.088 0.000 2.226 303 I HA -0.236 3.935 4.170 0.002 0.000 0.245 303 I C 2.317 178.446 176.117 0.019 0.000 1.100 303 I CA 0.527 61.804 61.300 -0.038 0.000 1.374 303 I CB -0.113 37.860 38.000 -0.044 0.000 1.057 303 I HN 0.005 nan 8.210 nan 0.000 0.413 304 L N 0.272 121.500 121.223 0.009 0.000 2.072 304 L HA -0.166 4.176 4.340 0.002 0.000 0.205 304 L C 2.490 179.455 176.870 0.159 0.000 1.079 304 L CA 1.776 56.699 54.840 0.138 0.000 0.752 304 L CB -0.517 41.670 42.059 0.212 0.000 0.906 304 L HN 0.281 nan 8.230 nan 0.000 0.436 305 C N -0.963 118.380 119.300 0.070 0.000 2.435 305 C HA -0.146 4.315 4.460 0.002 0.000 0.279 305 C C 2.755 177.729 174.990 -0.027 0.000 1.321 305 C CA 0.956 59.987 59.018 0.023 0.000 1.752 305 C CB -0.785 26.950 27.740 -0.009 0.000 1.959 305 C HN 0.647 nan 8.230 nan 0.000 0.500 306 Q N -0.647 119.155 119.800 0.004 0.000 2.083 306 Q HA -0.211 4.130 4.340 0.002 0.000 0.198 306 Q C 2.112 178.146 176.000 0.056 0.000 0.969 306 Q CA 1.505 57.303 55.803 -0.008 0.000 0.838 306 Q CB -0.342 28.398 28.738 0.003 0.000 0.900 306 Q HN 0.762 nan 8.270 nan 0.000 0.436 307 Y N 0.611 120.911 120.300 0.001 0.000 2.165 307 Y HA -0.237 4.314 4.550 0.002 0.000 0.286 307 Y C 1.983 177.944 175.900 0.102 0.000 1.155 307 Y CA 1.529 59.669 58.100 0.065 0.000 1.164 307 Y CB -0.369 38.121 38.460 0.050 0.000 0.978 307 Y HN -0.053 nan 8.280 nan 0.000 0.513 308 V N 0.759 120.684 119.914 0.019 0.000 2.332 308 V HA -0.332 3.790 4.120 0.002 0.000 0.248 308 V C 2.212 178.213 176.094 -0.156 0.000 1.055 308 V CA 2.395 64.654 62.300 -0.068 0.000 1.038 308 V CB -0.599 31.221 31.823 -0.004 0.000 0.651 308 V HN 0.464 nan 8.190 nan 0.000 0.450 309 E N -0.979 119.066 120.200 -0.258 0.000 2.047 309 E HA -0.253 4.099 4.350 0.002 0.000 0.191 309 E C 2.158 178.751 176.600 -0.012 0.000 0.987 309 E CA 1.688 57.858 56.400 -0.384 0.000 0.799 309 E CB -0.328 29.002 29.700 -0.617 0.000 0.752 309 E HN 0.722 nan 8.360 nan 0.000 0.449 310 Y N 1.683 121.905 120.300 -0.130 0.000 2.081 310 Y HA -0.271 4.281 4.550 0.002 0.000 0.280 310 Y C 2.163 177.986 175.900 -0.129 0.000 1.163 310 Y CA 1.351 59.395 58.100 -0.093 0.000 1.135 310 Y CB -0.261 38.137 38.460 -0.103 0.000 0.970 310 Y HN -0.007 nan 8.280 nan 0.000 0.498 311 I N -0.076 120.302 120.570 -0.319 0.000 2.226 311 I HA -0.299 3.873 4.170 0.002 0.000 0.245 311 I C 2.177 178.153 176.117 -0.234 0.000 1.100 311 I CA 2.108 63.164 61.300 -0.407 0.000 1.374 311 I CB -1.344 36.360 38.000 -0.494 0.000 1.057 311 I HN 0.320 nan 8.210 nan 0.000 0.413 312 T N 1.220 115.727 114.554 -0.079 0.000 2.746 312 T HA -0.152 4.199 4.350 0.002 0.000 0.267 312 T C 1.700 176.391 174.700 -0.015 0.000 1.039 312 T CA 1.364 63.499 62.100 0.059 0.000 1.142 312 T CB -0.202 68.824 68.868 0.263 0.000 0.866 312 T HN 0.269 nan 8.240 nan 0.000 0.444 313 N N 1.127 119.814 118.700 -0.022 0.000 2.058 313 N HA 0.038 4.779 4.740 0.002 0.000 0.191 313 N C 1.879 177.281 175.510 -0.180 0.000 1.037 313 N CA 0.964 53.966 53.050 -0.079 0.000 0.848 313 N CB -0.543 37.928 38.487 -0.027 0.000 1.021 313 N HN 0.344 nan 8.380 nan 0.000 0.422 314 I N 0.958 121.359 120.570 -0.281 0.000 2.194 314 I HA -0.283 3.888 4.170 0.002 0.000 0.246 314 I C 2.154 178.141 176.117 -0.217 0.000 1.093 314 I CA 1.039 62.165 61.300 -0.290 0.000 1.355 314 I CB -0.039 37.698 38.000 -0.439 0.000 1.046 314 I HN 0.116 nan 8.210 nan 0.000 0.413 315 R N 0.353 120.737 120.500 -0.193 0.000 2.062 315 R HA -0.057 4.284 4.340 0.002 0.000 0.231 315 R C 2.162 178.310 176.300 -0.254 0.000 1.136 315 R CA 1.414 57.428 56.100 -0.142 0.000 0.948 315 R CB -0.840 29.464 30.300 0.007 0.000 0.845 315 R HN 0.383 nan 8.270 nan 0.000 0.430 316 M N 0.736 120.109 119.600 -0.379 0.000 2.149 316 M HA -0.214 4.267 4.480 0.002 0.000 0.261 316 M C 2.345 178.449 176.300 -0.327 0.000 1.064 316 M CA 1.642 56.603 55.300 -0.566 0.000 1.102 316 M CB -0.306 31.981 32.600 -0.523 0.000 1.369 316 M HN 0.051 nan 8.290 nan 0.000 0.408 317 Q N 0.800 120.466 119.800 -0.225 0.000 2.030 317 Q HA -0.164 4.177 4.340 0.002 0.000 0.204 317 Q C 1.998 177.909 176.000 -0.147 0.000 0.986 317 Q CA 2.542 58.251 55.803 -0.157 0.000 0.843 317 Q CB -0.370 28.287 28.738 -0.135 0.000 0.904 317 Q HN 0.500 nan 8.270 nan 0.000 0.420 318 A N -0.277 122.452 122.820 -0.152 0.000 2.076 318 A HA -0.101 4.220 4.320 0.002 0.000 0.220 318 A C 1.632 179.139 177.584 -0.128 0.000 1.160 318 A CA 1.581 53.541 52.037 -0.130 0.000 0.653 318 A CB -0.552 18.378 19.000 -0.117 0.000 0.801 318 A HN 0.536 nan 8.150 nan 0.000 0.455 319 V N -4.321 115.501 119.914 -0.153 0.000 3.043 319 V HA 0.593 4.714 4.120 0.002 0.000 0.357 319 V C 0.963 176.995 176.094 -0.103 0.000 1.372 319 V CA 0.114 62.341 62.300 -0.122 0.000 1.214 319 V CB -0.932 30.815 31.823 -0.127 0.000 1.224 319 V HN 1.353 nan 8.190 nan 0.000 0.507 320 G N 1.075 109.813 108.800 -0.103 0.000 2.305 320 G HA2 -0.244 3.717 3.960 0.002 0.000 0.287 320 G HA3 -0.244 3.717 3.960 0.002 0.000 0.287 320 G C -0.199 174.659 174.900 -0.069 0.000 1.036 320 G CA 0.989 46.045 45.100 -0.073 0.000 0.887 320 G HN 0.622 nan 8.290 nan 0.000 0.505 321 L N -0.711 120.446 121.223 -0.111 0.000 2.331 321 L HA 0.521 4.863 4.340 0.002 0.000 0.268 321 L C 0.085 176.937 176.870 -0.031 0.000 1.015 321 L CA -1.277 53.523 54.840 -0.067 0.000 0.807 321 L CB 0.877 42.847 42.059 -0.148 0.000 1.293 321 L HN -0.030 nan 8.230 nan 0.000 0.451 322 D N 1.733 122.181 120.400 0.079 0.000 2.350 322 D HA 0.269 4.910 4.640 0.002 0.000 0.249 322 D C -0.217 176.155 176.300 0.120 0.000 1.119 322 D CA -0.116 53.934 54.000 0.083 0.000 0.886 322 D CB 1.246 42.065 40.800 0.032 0.000 1.195 322 D HN 0.200 nan 8.370 nan 0.000 0.437 323 L N 4.299 125.532 121.223 0.016 0.000 2.418 323 L HA 0.138 4.480 4.340 0.002 0.000 0.274 323 L C -1.072 175.766 176.870 -0.054 0.000 1.135 323 L CA -1.062 53.752 54.840 -0.044 0.000 0.870 323 L CB 0.294 42.336 42.059 -0.028 0.000 1.154 323 L HN 0.234 nan 8.230 nan 0.000 0.462 324 P HA 0.124 nan 4.420 nan 0.000 0.261 324 P C -0.350 176.579 177.300 -0.618 0.000 1.268 324 P CA 0.387 63.223 63.100 -0.440 0.000 0.833 324 P CB 0.360 31.564 31.700 -0.827 0.000 1.231 325 F N -0.684 119.282 119.950 0.027 0.000 2.593 325 F HA 0.421 4.949 4.527 0.002 0.000 0.320 325 F C 1.779 177.598 175.800 0.031 0.000 1.060 325 F CA -0.772 57.245 58.000 0.028 0.000 0.940 325 F CB 1.098 40.110 39.000 0.020 0.000 1.268 325 F HN -0.373 nan 8.300 nan 0.000 0.475 326 Q N -0.490 119.461 119.800 0.253 0.000 2.354 326 Q HA 0.056 4.398 4.340 0.002 0.000 0.203 326 Q C 0.091 176.173 176.000 0.136 0.000 0.933 326 Q CA 0.538 56.428 55.803 0.146 0.000 0.901 326 Q CB -0.060 28.745 28.738 0.111 0.000 1.007 326 Q HN 0.666 nan 8.270 nan 0.000 0.495 327 T N 1.683 116.331 114.554 0.157 0.000 2.800 327 T HA -0.044 4.307 4.350 0.002 0.000 0.283 327 T C 0.774 175.572 174.700 0.163 0.000 0.999 327 T CA 0.624 62.802 62.100 0.130 0.000 1.176 327 T CB 0.407 69.343 68.868 0.114 0.000 0.973 327 T HN 0.262 nan 8.240 nan 0.000 0.519 328 R N 1.109 121.691 120.500 0.136 0.000 2.373 328 R HA 0.166 4.507 4.340 0.002 0.000 0.221 328 R C 0.541 176.949 176.300 0.181 0.000 0.893 328 R CA -0.006 56.187 56.100 0.155 0.000 1.049 328 R CB 0.580 30.935 30.300 0.090 0.000 1.119 328 R HN 0.680 nan 8.270 nan 0.000 0.535 329 S N -0.017 115.720 115.700 0.063 0.000 2.599 329 S HA 0.310 4.781 4.470 0.002 0.000 0.287 329 S C -0.938 173.331 174.600 -0.551 0.000 1.105 329 S CA -1.083 57.007 58.200 -0.183 0.000 0.899 329 S CB 2.033 65.168 63.200 -0.109 0.000 1.100 329 S HN -0.036 nan 8.310 nan 0.000 0.482 330 N N 2.499 120.642 118.700 -0.928 0.000 2.408 330 N HA 0.342 5.083 4.740 0.002 0.000 0.257 330 N C -1.296 174.021 175.510 -0.322 0.000 1.064 330 N CA -2.211 50.349 53.050 -0.817 0.000 0.952 330 N CB 0.877 38.896 38.487 -0.781 0.000 1.093 330 N HN 0.440 nan 8.380 nan 0.000 0.490 331 P HA -0.008 nan 4.420 nan 0.000 0.229 331 P C 0.217 177.417 177.300 -0.167 0.000 1.160 331 P CA 0.877 63.908 63.100 -0.114 0.000 0.777 331 P CB 0.060 31.731 31.700 -0.047 0.000 0.814 332 I N -2.918 117.461 120.570 -0.319 0.000 2.778 332 I HA 0.375 4.546 4.170 0.002 0.000 0.285 332 I C -1.909 173.760 176.117 -0.747 0.000 1.236 332 I CA -2.825 58.032 61.300 -0.739 0.000 1.089 332 I CB 1.395 38.696 38.000 -1.165 0.000 1.601 332 I HN -0.308 nan 8.210 nan 0.000 0.573 333 P HA -0.157 nan 4.420 nan 0.000 0.222 333 P C 1.471 178.714 177.300 -0.095 0.000 1.147 333 P CA 1.384 64.373 63.100 -0.185 0.000 0.790 333 P CB -0.158 31.500 31.700 -0.071 0.000 0.780 334 W N -0.209 121.134 121.300 0.071 0.000 2.468 334 W HA -0.012 4.649 4.660 0.002 0.000 0.262 334 W C 1.654 178.291 176.519 0.197 0.000 1.241 334 W CA -0.210 57.197 57.345 0.102 0.000 1.232 334 W CB -1.656 27.879 29.460 0.125 0.000 1.124 334 W HN -0.105 nan 8.180 nan 0.000 0.597 335 I N 2.301 122.874 120.570 0.006 0.000 2.700 335 I HA -0.283 3.888 4.170 0.002 0.000 0.261 335 I C 1.783 178.042 176.117 0.237 0.000 1.219 335 I CA 1.177 62.598 61.300 0.202 0.000 1.463 335 I CB -0.263 37.654 38.000 -0.138 0.000 1.092 335 I HN -0.083 nan 8.210 nan 0.000 0.452 336 N N 0.274 119.052 118.700 0.129 0.000 2.459 336 N HA -0.116 4.625 4.740 0.002 0.000 0.181 336 N C 1.774 177.285 175.510 0.002 0.000 1.046 336 N CA 1.718 54.820 53.050 0.086 0.000 0.904 336 N CB -0.258 38.266 38.487 0.063 0.000 0.964 336 N HN 0.500 nan 8.380 nan 0.000 0.444 337 T N -3.507 111.007 114.554 -0.066 0.000 3.055 337 T HA -0.019 4.333 4.350 0.002 0.000 0.265 337 T C 1.651 176.048 174.700 -0.505 0.000 1.111 337 T CA 0.268 62.195 62.100 -0.288 0.000 1.118 337 T CB -0.324 68.325 68.868 -0.366 0.000 0.909 337 T HN 0.222 nan 8.240 nan 0.000 0.501 338 W N 0.568 121.713 121.300 -0.259 0.000 2.525 338 W HA 0.472 5.133 4.660 0.002 0.000 0.288 338 W C 0.321 176.581 176.519 -0.433 0.000 1.200 338 W CA -0.959 56.036 57.345 -0.582 0.000 1.349 338 W CB -0.229 28.396 29.460 -1.392 0.000 1.102 338 W HN 0.089 nan 8.180 nan 0.000 0.558 339 L N 0.801 122.018 121.223 -0.010 0.000 2.461 339 L HA 0.093 4.434 4.340 0.002 0.000 0.272 339 L C 1.014 177.891 176.870 0.012 0.000 1.197 339 L CA -0.518 54.362 54.840 0.066 0.000 0.836 339 L CB -0.498 41.692 42.059 0.218 0.000 1.105 339 L HN -0.106 nan 8.230 nan 0.000 0.477 340 V N 0.000 119.922 119.914 0.013 0.000 2.409 340 V HA 0.000 4.121 4.120 0.002 0.000 0.244 340 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 340 V CB 0.000 31.844 31.823 0.035 0.000 1.184 340 V HN 0.000 nan 8.190 nan 0.000 0.556