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 3a8k_1_C DATA FIRST_RESID 1 DATA SEQUENCE AQQTPLYEQH TLCGARMVDF HGWMMPLHYG SQIDEHHAVR TDAGMFDVSH DATA SEQUENCE MTIVDLRGSR TREFLRYLLA NDVAKLTKSG KALYSGMLNA SGGVIDNLIV DATA SEQUENCE YYFTEDFFRL VVNSATREKD LSWITQHAEP FGIEITVRDD LSMIAVQGPN DATA SEQUENCE AQAKAATLFN DAQRQAVEGM KPFFGVQAGD LFIATTGYTG EAGYEIALPN DATA SEQUENCE EKAADFWRAL VEAGVKPCGL GARDTLRLEA GMNLYGQEMD ETISPLAANM DATA SEQUENCE GWTIAWEPAD RDFIGREALE VQREHGTEKL VGLVMTEKGV LRNELPVRFT DATA SEQUENCE DAQGNQHEGI ITSGTFSPTL GYSIALARVP EGIGETAIVQ IRNREMPVKV DATA SEQUENCE TKPVFVRNGK AV 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 0.000 177.486 177.584 -0.163 0.000 1.274 1 A CA 0.000 51.977 52.037 -0.101 0.000 0.836 1 A CB 0.000 18.935 19.000 -0.109 0.000 0.831 2 Q N 0.934 120.563 119.800 -0.285 0.000 2.299 2 Q HA 0.478 4.812 4.340 -0.009 0.000 0.246 2 Q C -0.651 175.285 176.000 -0.107 0.000 0.935 2 Q CA 0.052 55.615 55.803 -0.400 0.000 0.887 2 Q CB 0.873 28.958 28.738 -1.088 0.000 1.223 2 Q HN 0.586 nan 8.270 nan 0.000 0.439 3 Q N 0.611 120.401 119.800 -0.017 0.000 2.257 3 Q HA 0.320 4.655 4.340 -0.009 0.000 0.262 3 Q C -0.226 176.029 176.000 0.425 0.000 0.997 3 Q CA -0.543 55.372 55.803 0.188 0.000 0.873 3 Q CB 1.781 30.476 28.738 -0.072 0.000 1.312 3 Q HN 0.679 nan 8.270 nan 0.000 0.450 4 T N -2.334 112.528 114.554 0.513 0.000 2.824 4 T HA 0.261 4.606 4.350 -0.009 0.000 0.277 4 T C -1.938 172.916 174.700 0.257 0.000 0.975 4 T CA -1.632 60.721 62.100 0.421 0.000 0.966 4 T CB 0.526 69.575 68.868 0.302 0.000 1.054 4 T HN 0.288 nan 8.240 nan 0.000 0.533 5 P HA 0.160 nan 4.420 nan 0.000 0.231 5 P C 0.884 178.201 177.300 0.028 0.000 1.158 5 P CA 0.584 63.747 63.100 0.105 0.000 0.763 5 P CB -0.083 31.674 31.700 0.096 0.000 0.805 6 L N -3.147 118.055 121.223 -0.035 0.000 2.611 6 L HA 0.078 4.413 4.340 -0.009 0.000 0.229 6 L C 1.968 178.576 176.870 -0.437 0.000 1.137 6 L CA -0.052 54.552 54.840 -0.394 0.000 0.901 6 L CB -0.489 41.146 42.059 -0.708 0.000 1.098 6 L HN -0.030 nan 8.230 nan 0.000 0.456 7 Y N 1.406 121.642 120.300 -0.107 0.000 2.097 7 Y HA -0.356 4.189 4.550 -0.008 0.000 0.282 7 Y C 2.597 178.484 175.900 -0.021 0.000 1.152 7 Y CA 2.260 60.386 58.100 0.042 0.000 1.136 7 Y CB 0.152 38.662 38.460 0.083 0.000 0.975 7 Y HN 0.237 nan 8.280 nan 0.000 0.498 8 E N -0.485 119.800 120.200 0.142 0.000 2.058 8 E HA -0.299 4.045 4.350 -0.009 0.000 0.194 8 E C 2.149 178.697 176.600 -0.086 0.000 0.997 8 E CA 1.501 57.930 56.400 0.048 0.000 0.801 8 E CB -0.085 29.667 29.700 0.087 0.000 0.746 8 E HN 0.511 nan 8.360 nan 0.000 0.450 9 Q N 0.038 119.719 119.800 -0.199 0.000 2.096 9 Q HA -0.213 4.122 4.340 -0.009 0.000 0.208 9 Q C 2.115 178.006 176.000 -0.182 0.000 0.993 9 Q CA 1.507 57.159 55.803 -0.252 0.000 0.862 9 Q CB -0.751 27.636 28.738 -0.584 0.000 0.915 9 Q HN 0.561 nan 8.270 nan 0.000 0.416 10 H N -0.149 118.797 119.070 -0.206 0.000 2.319 10 H HA -0.079 4.472 4.556 -0.009 0.000 0.299 10 H C 2.299 177.614 175.328 -0.021 0.000 1.092 10 H CA 2.097 58.119 56.048 -0.044 0.000 1.302 10 H CB -0.665 28.962 29.762 -0.226 0.000 1.373 10 H HN 0.489 nan 8.280 nan 0.000 0.497 11 T N -0.378 114.136 114.554 -0.067 0.000 2.821 11 T HA -0.066 4.279 4.350 -0.009 0.000 0.267 11 T C 2.301 177.016 174.700 0.025 0.000 1.046 11 T CA 0.821 62.875 62.100 -0.076 0.000 1.139 11 T CB -0.695 68.080 68.868 -0.154 0.000 0.871 11 T HN 0.182 nan 8.240 nan 0.000 0.454 12 L N 0.312 121.560 121.223 0.042 0.000 2.191 12 L HA -0.000 4.335 4.340 -0.009 0.000 0.212 12 L C 2.477 179.416 176.870 0.115 0.000 1.103 12 L CA 0.700 55.583 54.840 0.071 0.000 0.769 12 L CB -0.615 41.483 42.059 0.064 0.000 0.908 12 L HN 0.415 nan 8.230 nan 0.000 0.438 13 C N 0.301 119.716 119.300 0.192 0.000 2.673 13 C HA 0.360 4.815 4.460 -0.009 0.000 0.274 13 C C 1.680 176.856 174.990 0.310 0.000 1.276 13 C CA 0.277 59.436 59.018 0.235 0.000 1.701 13 C CB -1.170 26.743 27.740 0.288 0.000 1.836 13 C HN 0.813 nan 8.230 nan 0.000 0.596 14 G N 0.688 109.628 108.800 0.234 0.000 2.130 14 G HA2 -0.011 3.943 3.960 -0.009 0.000 0.216 14 G HA3 -0.011 3.943 3.960 -0.009 0.000 0.216 14 G C 0.113 175.089 174.900 0.127 0.000 0.999 14 G CA 0.090 45.294 45.100 0.174 0.000 0.686 14 G HN 0.885 nan 8.290 nan 0.000 0.515 15 A N -0.028 122.824 122.820 0.052 0.000 2.462 15 A HA 0.625 4.940 4.320 -0.009 0.000 0.243 15 A C 0.822 178.219 177.584 -0.312 0.000 1.076 15 A CA 0.726 52.552 52.037 -0.352 0.000 0.773 15 A CB 0.216 18.890 19.000 -0.543 0.000 1.010 15 A HN 1.063 nan 8.150 nan 0.000 0.493 16 R N 3.448 123.673 120.500 -0.458 0.000 2.205 16 R HA 0.346 4.681 4.340 -0.009 0.000 0.342 16 R C -0.741 175.341 176.300 -0.364 0.000 1.058 16 R CA -0.453 55.410 56.100 -0.394 0.000 0.904 16 R CB 0.202 30.161 30.300 -0.568 0.000 1.089 16 R HN 0.648 nan 8.270 nan 0.000 0.471 17 M N 5.501 124.961 119.600 -0.232 0.000 2.162 17 M HA 0.170 4.645 4.480 -0.009 0.000 0.356 17 M C -0.281 175.971 176.300 -0.080 0.000 1.303 17 M CA -0.572 54.627 55.300 -0.167 0.000 1.116 17 M CB 1.071 33.622 32.600 -0.082 0.000 1.632 17 M HN 0.483 nan 8.290 nan 0.000 0.469 18 V N 0.032 119.913 119.914 -0.056 0.000 2.815 18 V HA 0.546 4.660 4.120 -0.009 0.000 0.314 18 V C -0.147 176.003 176.094 0.093 0.000 1.064 18 V CA -1.113 61.196 62.300 0.016 0.000 0.952 18 V CB 2.068 33.899 31.823 0.014 0.000 1.020 18 V HN 0.744 nan 8.190 nan 0.000 0.439 19 D N 2.331 122.792 120.400 0.101 0.000 2.363 19 D HA 0.134 4.769 4.640 -0.009 0.000 0.263 19 D C -1.200 175.213 176.300 0.189 0.000 1.258 19 D CA 0.254 54.333 54.000 0.131 0.000 0.907 19 D CB 0.488 41.331 40.800 0.070 0.000 1.107 19 D HN 0.590 nan 8.370 nan 0.000 0.495 20 F N 5.632 125.632 119.950 0.083 0.000 2.366 20 F HA 0.207 4.729 4.527 -0.008 0.000 0.366 20 F C 0.087 176.011 175.800 0.206 0.000 1.096 20 F CA -0.647 57.384 58.000 0.051 0.000 1.060 20 F CB 0.120 39.152 39.000 0.052 0.000 1.282 20 F HN 0.417 nan 8.300 nan 0.000 0.450 21 H N 3.763 122.714 119.070 -0.198 0.000 2.655 21 H HA -0.191 4.359 4.556 -0.009 0.000 0.313 21 H C 1.412 176.807 175.328 0.111 0.000 1.141 21 H CA 1.052 57.038 56.048 -0.103 0.000 1.138 21 H CB -1.273 28.356 29.762 -0.222 0.000 1.446 21 H HN 1.172 nan 8.280 nan 0.000 0.415 22 G N -1.687 107.190 108.800 0.127 0.000 2.143 22 G HA2 -0.273 3.682 3.960 -0.009 0.000 0.249 22 G HA3 -0.273 3.682 3.960 -0.009 0.000 0.249 22 G C -0.211 174.654 174.900 -0.060 0.000 0.981 22 G CA 0.297 45.404 45.100 0.012 0.000 0.665 22 G HN 0.431 nan 8.290 nan 0.000 0.528 23 W N -0.115 121.254 121.300 0.116 0.000 2.739 23 W HA 0.771 5.426 4.660 -0.008 0.000 0.331 23 W C 0.161 176.765 176.519 0.141 0.000 1.049 23 W CA -1.329 56.100 57.345 0.140 0.000 1.234 23 W CB 1.084 30.662 29.460 0.197 0.000 1.404 23 W HN -0.088 nan 8.180 nan 0.000 0.477 24 M N 5.298 125.110 119.600 0.355 0.000 2.364 24 M HA 0.203 4.678 4.480 -0.009 0.000 0.342 24 M C -0.473 175.990 176.300 0.270 0.000 1.601 24 M CA 0.361 55.843 55.300 0.303 0.000 1.156 24 M CB -0.644 32.177 32.600 0.368 0.000 1.912 24 M HN 0.267 nan 8.290 nan 0.000 0.460 25 M N 5.277 124.943 119.600 0.110 0.000 2.457 25 M HA 0.481 4.956 4.480 -0.009 0.000 0.300 25 M C -2.408 173.741 176.300 -0.253 0.000 1.141 25 M CA -2.448 52.791 55.300 -0.102 0.000 0.901 25 M CB 1.936 34.444 32.600 -0.154 0.000 1.687 25 M HN 0.135 nan 8.290 nan 0.000 0.449 26 P HA 0.036 nan 4.420 nan 0.000 0.265 26 P C 0.753 177.804 177.300 -0.414 0.000 1.222 26 P CA -0.189 62.559 63.100 -0.586 0.000 0.767 26 P CB 0.321 31.439 31.700 -0.970 0.000 0.801 27 L N 5.262 126.269 121.223 -0.360 0.000 2.093 27 L HA -0.007 4.328 4.340 -0.009 0.000 0.208 27 L C 0.673 177.481 176.870 -0.104 0.000 1.085 27 L CA 1.926 56.641 54.840 -0.208 0.000 0.755 27 L CB -0.953 41.002 42.059 -0.173 0.000 0.904 27 L HN 0.644 nan 8.230 nan 0.000 0.435 28 H N -6.243 112.711 119.070 -0.193 0.000 2.904 28 H HA 0.334 4.885 4.556 -0.008 0.000 0.290 28 H C -1.419 173.790 175.328 -0.197 0.000 1.437 28 H CA -0.906 55.095 56.048 -0.079 0.000 1.147 28 H CB -0.272 29.505 29.762 0.025 0.000 1.824 28 H HN -0.116 nan 8.280 nan 0.000 0.505 29 Y N 0.332 120.765 120.300 0.221 0.000 2.713 29 Y HA 0.547 5.092 4.550 -0.009 0.000 0.269 29 Y C 1.375 177.397 175.900 0.204 0.000 1.106 29 Y CA 0.296 58.479 58.100 0.138 0.000 1.174 29 Y CB 1.146 39.666 38.460 0.099 0.000 1.186 29 Y HN 1.171 nan 8.280 nan 0.000 0.555 30 G N -0.319 108.795 108.800 0.524 0.000 2.796 30 G HA2 -0.186 3.769 3.960 -0.009 0.000 0.198 30 G HA3 -0.186 3.769 3.960 -0.009 0.000 0.198 30 G C 0.046 175.001 174.900 0.092 0.000 1.062 30 G CA 0.016 45.273 45.100 0.262 0.000 0.752 30 G HN 0.337 nan 8.290 nan 0.000 0.487 31 S N 0.224 115.976 115.700 0.087 0.000 2.673 31 S HA 0.501 4.966 4.470 -0.009 0.000 0.256 31 S C 0.585 175.199 174.600 0.022 0.000 1.141 31 S CA 0.754 58.943 58.200 -0.019 0.000 1.109 31 S CB 1.323 64.526 63.200 0.006 0.000 1.101 31 S HN 0.476 nan 8.310 nan 0.000 0.471 32 Q N 3.825 123.585 119.800 -0.066 0.000 2.135 32 Q HA -0.097 4.238 4.340 -0.009 0.000 0.204 32 Q C 1.469 177.527 176.000 0.096 0.000 0.981 32 Q CA 1.878 57.709 55.803 0.047 0.000 0.856 32 Q CB -0.025 28.707 28.738 -0.009 0.000 0.902 32 Q HN 0.849 nan 8.270 nan 0.000 0.425 33 I N 1.322 121.921 120.570 0.047 0.000 2.179 33 I HA -0.257 3.908 4.170 -0.009 0.000 0.242 33 I C 1.585 177.787 176.117 0.141 0.000 1.088 33 I CA 1.419 62.768 61.300 0.081 0.000 1.357 33 I CB -1.065 36.944 38.000 0.016 0.000 1.051 33 I HN 0.272 nan 8.210 nan 0.000 0.409 34 D N 0.670 121.128 120.400 0.096 0.000 2.178 34 D HA -0.156 4.479 4.640 -0.009 0.000 0.202 34 D C 2.108 178.493 176.300 0.142 0.000 0.974 34 D CA 0.907 54.978 54.000 0.118 0.000 0.841 34 D CB -0.078 40.761 40.800 0.064 0.000 0.953 34 D HN 0.469 nan 8.370 nan 0.000 0.478 35 E N -0.315 119.966 120.200 0.135 0.000 2.072 35 E HA -0.169 4.176 4.350 -0.009 0.000 0.191 35 E C 2.084 178.760 176.600 0.127 0.000 0.985 35 E CA 0.622 57.086 56.400 0.106 0.000 0.801 35 E CB -0.128 29.662 29.700 0.150 0.000 0.750 35 E HN 0.399 nan 8.360 nan 0.000 0.452 36 H N 0.397 119.537 119.070 0.116 0.000 2.353 36 H HA -0.170 4.380 4.556 -0.009 0.000 0.300 36 H C 2.159 177.547 175.328 0.100 0.000 1.090 36 H CA 2.105 58.223 56.048 0.117 0.000 1.327 36 H CB -0.005 29.822 29.762 0.107 0.000 1.383 36 H HN 0.246 nan 8.280 nan 0.000 0.508 37 H N 0.462 119.605 119.070 0.123 0.000 2.387 37 H HA -0.024 4.527 4.556 -0.009 0.000 0.299 37 H C 2.250 177.556 175.328 -0.036 0.000 1.090 37 H CA 2.047 58.127 56.048 0.053 0.000 1.332 37 H CB -0.308 29.497 29.762 0.071 0.000 1.386 37 H HN 0.414 nan 8.280 nan 0.000 0.516 38 A N -0.044 122.737 122.820 -0.065 0.000 1.908 38 A HA -0.135 4.180 4.320 -0.009 0.000 0.218 38 A C 2.632 180.104 177.584 -0.186 0.000 1.181 38 A CA 1.845 53.793 52.037 -0.150 0.000 0.627 38 A CB -0.901 18.039 19.000 -0.100 0.000 0.818 38 A HN 0.350 nan 8.150 nan 0.000 0.445 39 V N -0.120 119.702 119.914 -0.153 0.000 2.548 39 V HA -0.146 3.969 4.120 -0.009 0.000 0.249 39 V C 2.586 178.580 176.094 -0.166 0.000 1.055 39 V CA 1.608 63.836 62.300 -0.119 0.000 1.065 39 V CB -0.728 31.089 31.823 -0.011 0.000 0.681 39 V HN 0.446 nan 8.190 nan 0.000 0.462 40 R N 0.627 120.979 120.500 -0.246 0.000 2.148 40 R HA -0.066 4.269 4.340 -0.009 0.000 0.223 40 R C 2.181 178.363 176.300 -0.197 0.000 1.088 40 R CA 1.808 57.779 56.100 -0.214 0.000 0.985 40 R CB -0.497 29.676 30.300 -0.212 0.000 0.880 40 R HN 0.714 nan 8.270 nan 0.000 0.451 41 T N -3.852 110.535 114.554 -0.278 0.000 2.975 41 T HA 0.116 4.461 4.350 -0.009 0.000 0.257 41 T C 0.545 175.122 174.700 -0.204 0.000 1.003 41 T CA 0.065 62.003 62.100 -0.269 0.000 0.932 41 T CB 0.634 69.228 68.868 -0.457 0.000 1.087 41 T HN 0.012 nan 8.240 nan 0.000 0.512 42 D N 1.259 121.543 120.400 -0.192 0.000 2.406 42 D HA 0.563 5.198 4.640 -0.009 0.000 0.086 42 D C -1.321 174.894 176.300 -0.143 0.000 1.403 42 D CA 0.597 54.507 54.000 -0.151 0.000 1.358 42 D CB 0.786 41.498 40.800 -0.147 0.000 2.445 42 D HN 0.440 nan 8.370 nan 0.000 0.205 43 A N -0.044 122.685 122.820 -0.152 0.000 2.488 43 A HA 0.719 5.034 4.320 -0.009 0.000 0.295 43 A C -0.307 177.164 177.584 -0.188 0.000 1.045 43 A CA 0.040 51.983 52.037 -0.157 0.000 0.703 43 A CB 1.663 20.565 19.000 -0.164 0.000 1.271 43 A HN 0.482 nan 8.150 nan 0.000 0.400 44 G N 0.843 109.529 108.800 -0.191 0.000 2.605 44 G HA2 0.793 4.748 3.960 -0.009 0.000 0.296 44 G HA3 0.793 4.748 3.960 -0.009 0.000 0.296 44 G C -0.586 174.092 174.900 -0.369 0.000 1.304 44 G CA -0.453 44.466 45.100 -0.301 0.000 0.941 44 G HN 1.480 nan 8.290 nan 0.000 0.475 45 M N -0.543 118.716 119.600 -0.568 0.000 2.550 45 M HA 0.814 5.288 4.480 -0.009 0.000 0.292 45 M C -2.035 173.917 176.300 -0.580 0.000 1.221 45 M CA -0.832 54.180 55.300 -0.480 0.000 0.873 45 M CB 2.511 34.878 32.600 -0.389 0.000 1.727 45 M HN 0.269 nan 8.290 nan 0.000 0.459 46 F N 0.302 120.393 119.950 0.234 0.000 2.507 46 F HA 0.387 4.909 4.527 -0.009 0.000 0.325 46 F C -0.151 175.913 175.800 0.438 0.000 1.116 46 F CA -0.600 57.601 58.000 0.335 0.000 0.930 46 F CB 1.352 40.491 39.000 0.230 0.000 1.146 46 F HN 0.635 nan 8.300 nan 0.000 0.447 47 D N 2.587 123.357 120.400 0.617 0.000 2.363 47 D HA 0.164 4.799 4.640 -0.009 0.000 0.263 47 D C 0.344 176.865 176.300 0.367 0.000 1.258 47 D CA 0.229 54.494 54.000 0.442 0.000 0.907 47 D CB 1.068 42.071 40.800 0.338 0.000 1.107 47 D HN 0.386 nan 8.370 nan 0.000 0.495 48 V N 1.313 121.440 119.914 0.354 0.000 3.006 48 V HA 0.224 4.339 4.120 -0.009 0.000 0.357 48 V C 1.180 177.365 176.094 0.150 0.000 1.377 48 V CA -0.385 62.109 62.300 0.323 0.000 1.198 48 V CB 0.018 31.960 31.823 0.199 0.000 1.216 48 V HN 0.316 nan 8.190 nan 0.000 0.520 49 S N 1.817 117.622 115.700 0.176 0.000 2.547 49 S HA -0.099 4.366 4.470 -0.009 0.000 0.235 49 S C 1.714 176.218 174.600 -0.160 0.000 0.980 49 S CA 1.385 59.617 58.200 0.053 0.000 0.941 49 S CB -0.580 62.684 63.200 0.106 0.000 0.763 49 S HN 1.015 nan 8.310 nan 0.000 0.532 50 H N 0.255 119.002 119.070 -0.539 0.000 2.551 50 H HA 0.264 4.815 4.556 -0.009 0.000 0.266 50 H C 0.580 175.636 175.328 -0.454 0.000 0.977 50 H CA -0.008 55.383 56.048 -1.095 0.000 1.163 50 H CB -0.487 28.442 29.762 -1.389 0.000 1.381 50 H HN 0.362 nan 8.280 nan 0.000 0.581 51 M N 1.291 120.504 119.600 -0.645 0.000 2.197 51 M HA 0.243 4.718 4.480 -0.009 0.000 0.305 51 M C -0.154 176.059 176.300 -0.146 0.000 1.162 51 M CA 0.124 55.193 55.300 -0.385 0.000 1.099 51 M CB 1.081 33.475 32.600 -0.342 0.000 1.430 51 M HN -0.067 nan 8.290 nan 0.000 0.481 52 T N 1.650 116.159 114.554 -0.074 0.000 2.841 52 T HA 0.640 4.984 4.350 -0.009 0.000 0.283 52 T C -0.509 174.193 174.700 0.002 0.000 1.000 52 T CA -0.554 61.545 62.100 -0.002 0.000 0.977 52 T CB 1.077 69.963 68.868 0.030 0.000 0.979 52 T HN 0.395 nan 8.240 nan 0.000 0.446 53 I N 2.820 123.399 120.570 0.015 0.000 2.377 53 I HA 0.552 4.716 4.170 -0.009 0.000 0.293 53 I C -0.683 175.454 176.117 0.033 0.000 0.987 53 I CA -0.933 60.374 61.300 0.012 0.000 1.185 53 I CB 1.753 39.739 38.000 -0.023 0.000 1.341 53 I HN 0.238 nan 8.210 nan 0.000 0.455 54 V N 4.847 124.793 119.914 0.054 0.000 2.482 54 V HA 0.322 4.437 4.120 -0.009 0.000 0.295 54 V C -0.838 175.334 176.094 0.131 0.000 1.026 54 V CA -0.804 61.547 62.300 0.086 0.000 0.856 54 V CB 1.722 33.601 31.823 0.092 0.000 1.001 54 V HN 0.574 nan 8.190 nan 0.000 0.424 55 D N 4.652 125.150 120.400 0.162 0.000 2.210 55 D HA 0.655 5.290 4.640 -0.009 0.000 0.249 55 D C -0.476 175.990 176.300 0.277 0.000 1.078 55 D CA -0.004 54.171 54.000 0.292 0.000 0.875 55 D CB 2.181 43.185 40.800 0.341 0.000 1.175 55 D HN 0.334 nan 8.370 nan 0.000 0.440 56 L N 2.356 123.812 121.223 0.388 0.000 2.381 56 L HA 0.528 4.863 4.340 -0.009 0.000 0.274 56 L C 0.098 177.203 176.870 0.391 0.000 0.988 56 L CA -0.708 54.322 54.840 0.315 0.000 0.824 56 L CB 1.815 44.059 42.059 0.307 0.000 1.263 56 L HN 0.052 nan 8.230 nan 0.000 0.410 57 R N 2.011 122.641 120.500 0.216 0.000 2.686 57 R HA 0.889 5.224 4.340 -0.009 0.000 0.283 57 R C -0.541 175.833 176.300 0.124 0.000 0.978 57 R CA -0.991 55.206 56.100 0.163 0.000 0.897 57 R CB 2.547 32.824 30.300 -0.040 0.000 1.192 57 R HN 0.819 nan 8.270 nan 0.000 0.457 58 G N -0.167 108.722 108.800 0.148 0.000 2.337 58 G HA2 -0.082 3.873 3.960 -0.009 0.000 0.310 58 G HA3 -0.082 3.873 3.960 -0.009 0.000 0.310 58 G C 0.254 175.245 174.900 0.151 0.000 1.534 58 G CA -0.227 44.943 45.100 0.117 0.000 0.982 58 G HN 0.521 nan 8.290 nan 0.000 0.672 59 S N -0.443 115.330 115.700 0.122 0.000 2.447 59 S HA -0.058 4.407 4.470 -0.009 0.000 0.233 59 S C 1.583 176.270 174.600 0.146 0.000 1.006 59 S CA 1.349 59.627 58.200 0.130 0.000 0.957 59 S CB -0.064 63.195 63.200 0.098 0.000 0.773 59 S HN 0.663 nan 8.310 nan 0.000 0.507 60 R N 0.630 121.222 120.500 0.154 0.000 2.507 60 R HA 0.269 4.604 4.340 -0.009 0.000 0.298 60 R C 1.160 177.538 176.300 0.130 0.000 0.999 60 R CA 0.375 56.584 56.100 0.180 0.000 1.082 60 R CB -0.210 30.261 30.300 0.285 0.000 1.246 60 R HN 0.341 nan 8.270 nan 0.000 0.553 61 T N 1.266 115.902 114.554 0.137 0.000 2.684 61 T HA -0.201 4.144 4.350 -0.009 0.000 0.267 61 T C 1.788 176.418 174.700 -0.117 0.000 1.036 61 T CA 1.359 63.520 62.100 0.102 0.000 1.148 61 T CB -0.058 68.952 68.868 0.236 0.000 0.863 61 T HN 0.322 nan 8.240 nan 0.000 0.436 62 R N 1.001 121.450 120.500 -0.086 0.000 2.081 62 R HA -0.099 4.236 4.340 -0.009 0.000 0.235 62 R C 2.489 178.670 176.300 -0.199 0.000 1.131 62 R CA 1.732 57.675 56.100 -0.262 0.000 0.960 62 R CB -0.203 30.156 30.300 0.098 0.000 0.856 62 R HN 0.530 nan 8.270 nan 0.000 0.436 63 E N -0.351 119.810 120.200 -0.066 0.000 2.118 63 E HA -0.242 4.103 4.350 -0.009 0.000 0.195 63 E C 1.732 178.210 176.600 -0.204 0.000 0.992 63 E CA 1.331 57.704 56.400 -0.045 0.000 0.804 63 E CB -0.257 29.497 29.700 0.090 0.000 0.741 63 E HN 0.407 nan 8.360 nan 0.000 0.458 64 F N 1.430 121.019 119.950 -0.601 0.000 2.102 64 F HA -0.130 4.394 4.527 -0.006 0.000 0.298 64 F C 1.868 177.393 175.800 -0.459 0.000 1.105 64 F CA 1.376 58.799 58.000 -0.962 0.000 1.239 64 F CB -0.357 38.034 39.000 -1.016 0.000 0.991 64 F HN -0.005 nan 8.300 nan 0.000 0.474 65 L N -0.009 120.794 121.223 -0.699 0.000 2.156 65 L HA -0.103 4.231 4.340 -0.009 0.000 0.208 65 L C 2.581 179.151 176.870 -0.501 0.000 1.095 65 L CA 0.936 55.321 54.840 -0.757 0.000 0.770 65 L CB -0.591 41.052 42.059 -0.693 0.000 0.914 65 L HN 0.057 nan 8.230 nan 0.000 0.439 66 R N -1.158 119.140 120.500 -0.337 0.000 2.189 66 R HA -0.189 4.146 4.340 -0.009 0.000 0.223 66 R C 2.043 178.308 176.300 -0.058 0.000 1.092 66 R CA 1.284 57.274 56.100 -0.184 0.000 0.989 66 R CB -0.158 30.087 30.300 -0.092 0.000 0.876 66 R HN 0.330 nan 8.270 nan 0.000 0.457 67 Y N 0.239 120.418 120.300 -0.201 0.000 2.389 67 Y HA 0.006 4.550 4.550 -0.009 0.000 0.292 67 Y C 1.851 177.686 175.900 -0.108 0.000 1.117 67 Y CA 0.381 58.439 58.100 -0.069 0.000 1.195 67 Y CB -0.075 38.395 38.460 0.017 0.000 1.076 67 Y HN -0.111 nan 8.280 nan 0.000 0.548 68 L N 0.295 121.237 121.223 -0.468 0.000 2.056 68 L HA 0.009 4.344 4.340 -0.009 0.000 0.207 68 L C 0.228 176.857 176.870 -0.401 0.000 1.078 68 L CA 1.461 55.983 54.840 -0.530 0.000 0.749 68 L CB -0.305 41.295 42.059 -0.766 0.000 0.901 68 L HN 0.106 nan 8.230 nan 0.000 0.433 69 L N -2.202 118.763 121.223 -0.430 0.000 2.322 69 L HA 0.445 4.780 4.340 -0.009 0.000 0.269 69 L C 1.068 177.535 176.870 -0.673 0.000 1.012 69 L CA -0.054 54.505 54.840 -0.468 0.000 0.815 69 L CB 1.472 43.259 42.059 -0.454 0.000 1.295 69 L HN -0.089 nan 8.230 nan 0.000 0.438 70 A N 0.942 123.283 122.820 -0.799 0.000 2.044 70 A HA 0.038 4.353 4.320 -0.009 0.000 0.213 70 A C 0.952 177.844 177.584 -1.154 0.000 1.169 70 A CA 0.347 51.552 52.037 -1.387 0.000 0.724 70 A CB -0.183 18.271 19.000 -0.910 0.000 0.840 70 A HN 0.735 nan 8.150 nan 0.000 0.463 71 N N 0.725 118.972 118.700 -0.754 0.000 2.381 71 N HA 0.159 4.894 4.740 -0.009 0.000 0.254 71 N C -1.424 173.781 175.510 -0.509 0.000 1.264 71 N CA -0.117 52.584 53.050 -0.581 0.000 0.942 71 N CB 0.688 38.891 38.487 -0.472 0.000 1.190 71 N HN 0.158 nan 8.380 nan 0.000 0.495 72 D N 0.396 120.579 120.400 -0.362 0.000 2.425 72 D HA 0.141 4.776 4.640 -0.009 0.000 0.240 72 D C 1.113 177.288 176.300 -0.207 0.000 1.080 72 D CA -0.605 53.233 54.000 -0.270 0.000 0.836 72 D CB 1.070 41.756 40.800 -0.190 0.000 1.125 72 D HN 0.275 nan 8.370 nan 0.000 0.525 73 V N 2.589 122.381 119.914 -0.203 0.000 3.078 73 V HA 0.004 4.119 4.120 -0.009 0.000 0.265 73 V C 1.937 177.984 176.094 -0.079 0.000 1.122 73 V CA 1.452 63.677 62.300 -0.124 0.000 1.141 73 V CB -0.931 30.811 31.823 -0.136 0.000 0.735 73 V HN 0.506 nan 8.190 nan 0.000 0.498 74 A N 0.476 123.240 122.820 -0.093 0.000 2.131 74 A HA -0.158 4.157 4.320 -0.009 0.000 0.220 74 A C 2.212 179.733 177.584 -0.104 0.000 1.158 74 A CA 1.848 53.840 52.037 -0.076 0.000 0.665 74 A CB -0.606 18.366 19.000 -0.048 0.000 0.795 74 A HN 0.642 nan 8.150 nan 0.000 0.460 75 K N -0.706 119.628 120.400 -0.111 0.000 2.439 75 K HA 0.091 4.406 4.320 -0.009 0.000 0.197 75 K C -0.342 176.174 176.600 -0.141 0.000 1.041 75 K CA 0.281 56.504 56.287 -0.107 0.000 0.970 75 K CB -0.177 32.263 32.500 -0.100 0.000 0.773 75 K HN 0.463 nan 8.250 nan 0.000 0.479 76 L N 1.494 122.595 121.223 -0.203 0.000 2.255 76 L HA 0.151 4.486 4.340 -0.009 0.000 0.289 76 L C 0.866 177.368 176.870 -0.613 0.000 1.046 76 L CA -0.340 54.316 54.840 -0.305 0.000 0.816 76 L CB 1.158 43.074 42.059 -0.238 0.000 1.197 76 L HN 0.073 nan 8.230 nan 0.000 0.427 77 T N -1.843 112.497 114.554 -0.356 0.000 3.004 77 T HA 0.210 4.554 4.350 -0.009 0.000 0.266 77 T C 0.501 175.220 174.700 0.032 0.000 0.986 77 T CA -0.348 61.591 62.100 -0.269 0.000 0.902 77 T CB 0.244 69.057 68.868 -0.092 0.000 1.118 77 T HN 0.265 nan 8.240 nan 0.000 0.522 78 K N 3.160 123.651 120.400 0.152 0.000 2.307 78 K HA 0.524 4.839 4.320 -0.009 0.000 0.263 78 K C 0.014 176.912 176.600 0.497 0.000 0.973 78 K CA -0.368 56.121 56.287 0.337 0.000 0.846 78 K CB 1.620 34.350 32.500 0.383 0.000 1.100 78 K HN 0.347 nan 8.250 nan 0.000 0.438 79 S N 1.873 117.822 115.700 0.415 0.000 2.593 79 S HA 0.158 4.623 4.470 -0.009 0.000 0.300 79 S C 1.202 176.023 174.600 0.368 0.000 1.267 79 S CA 0.584 58.935 58.200 0.252 0.000 1.065 79 S CB 0.289 63.552 63.200 0.104 0.000 0.807 79 S HN 0.961 nan 8.310 nan 0.000 0.499 80 G N 1.799 110.800 108.800 0.334 0.000 2.241 80 G HA2 -0.281 3.674 3.960 -0.009 0.000 0.244 80 G HA3 -0.281 3.674 3.960 -0.009 0.000 0.244 80 G C 0.077 175.179 174.900 0.337 0.000 0.998 80 G CA 0.319 45.697 45.100 0.464 0.000 0.621 80 G HN 1.009 nan 8.290 nan 0.000 0.519 81 K N 1.599 122.053 120.400 0.090 0.000 2.401 81 K HA 0.660 4.974 4.320 -0.009 0.000 0.278 81 K C 0.387 176.846 176.600 -0.235 0.000 1.018 81 K CA 0.846 56.856 56.287 -0.462 0.000 0.981 81 K CB 0.639 32.939 32.500 -0.333 0.000 0.933 81 K HN 1.049 nan 8.250 nan 0.000 0.477 82 A N 3.744 126.378 122.820 -0.309 0.000 2.413 82 A HA 0.769 5.084 4.320 -0.009 0.000 0.307 82 A C -1.508 176.044 177.584 -0.055 0.000 1.087 82 A CA -0.833 51.004 52.037 -0.333 0.000 0.750 82 A CB 0.712 19.221 19.000 -0.818 0.000 1.296 82 A HN 0.634 nan 8.150 nan 0.000 0.423 83 L N -1.431 119.757 121.223 -0.058 0.000 2.359 83 L HA 0.792 5.127 4.340 -0.009 0.000 0.256 83 L C -0.755 176.158 176.870 0.072 0.000 1.026 83 L CA -0.931 53.919 54.840 0.017 0.000 0.828 83 L CB 1.106 43.104 42.059 -0.101 0.000 1.406 83 L HN 0.651 nan 8.230 nan 0.000 0.413 84 Y N 0.264 120.504 120.300 -0.100 0.000 2.323 84 Y HA 0.757 5.302 4.550 -0.008 0.000 0.331 84 Y C -0.108 175.606 175.900 -0.310 0.000 1.092 84 Y CA 0.148 58.166 58.100 -0.137 0.000 1.150 84 Y CB 1.577 40.000 38.460 -0.061 0.000 1.200 84 Y HN 0.903 nan 8.280 nan 0.000 0.472 85 S N 3.506 118.821 115.700 -0.642 0.000 2.536 85 S HA 0.652 5.116 4.470 -0.009 0.000 0.271 85 S C -0.590 173.607 174.600 -0.673 0.000 1.134 85 S CA -0.317 57.497 58.200 -0.643 0.000 0.897 85 S CB 0.843 63.765 63.200 -0.463 0.000 1.094 85 S HN 1.189 nan 8.310 nan 0.000 0.473 86 G N 2.302 110.741 108.800 -0.602 0.000 2.503 86 G HA2 0.509 4.464 3.960 -0.009 0.000 0.257 86 G HA3 0.509 4.464 3.960 -0.009 0.000 0.257 86 G C -0.564 174.095 174.900 -0.402 0.000 1.214 86 G CA -0.376 44.451 45.100 -0.455 0.000 0.839 86 G HN 0.699 nan 8.290 nan 0.000 0.559 87 M N 2.177 121.570 119.600 -0.345 0.000 2.181 87 M HA 0.578 5.053 4.480 -0.009 0.000 0.323 87 M C -1.223 174.864 176.300 -0.356 0.000 1.004 87 M CA -0.586 54.513 55.300 -0.336 0.000 0.941 87 M CB 1.056 33.465 32.600 -0.319 0.000 1.579 87 M HN 0.314 nan 8.290 nan 0.000 0.427 88 L N 3.254 124.295 121.223 -0.304 0.000 2.319 88 L HA 0.617 4.951 4.340 -0.009 0.000 0.267 88 L C -0.318 176.372 176.870 -0.301 0.000 1.011 88 L CA -1.224 53.457 54.840 -0.266 0.000 0.818 88 L CB 1.987 43.968 42.059 -0.130 0.000 1.316 88 L HN 0.746 nan 8.230 nan 0.000 0.432 89 N N 0.232 118.756 118.700 -0.294 0.000 2.448 89 N HA 0.345 5.079 4.740 -0.009 0.000 0.274 89 N C 0.422 175.938 175.510 0.010 0.000 1.239 89 N CA -0.231 52.742 53.050 -0.129 0.000 0.982 89 N CB 0.867 39.256 38.487 -0.164 0.000 1.199 89 N HN 0.635 nan 8.380 nan 0.000 0.576 90 A N -0.682 122.198 122.820 0.100 0.000 2.209 90 A HA -0.059 4.256 4.320 -0.009 0.000 0.212 90 A C 1.843 179.442 177.584 0.025 0.000 1.158 90 A CA 1.070 53.142 52.037 0.058 0.000 0.742 90 A CB -1.329 17.725 19.000 0.091 0.000 0.790 90 A HN 0.798 nan 8.150 nan 0.000 0.472 91 S N -1.394 114.319 115.700 0.021 0.000 2.507 91 S HA 0.247 4.712 4.470 -0.009 0.000 0.235 91 S C 1.636 176.232 174.600 -0.008 0.000 0.988 91 S CA 1.321 59.524 58.200 0.006 0.000 0.944 91 S CB -0.550 62.653 63.200 0.005 0.000 0.762 91 S HN 1.857 nan 8.310 nan 0.000 0.526 92 G N 0.311 109.101 108.800 -0.017 0.000 2.234 92 G HA2 -0.169 3.786 3.960 -0.009 0.000 0.260 92 G HA3 -0.169 3.786 3.960 -0.009 0.000 0.260 92 G C 0.524 175.400 174.900 -0.041 0.000 0.987 92 G CA 0.086 45.175 45.100 -0.019 0.000 0.625 92 G HN 1.202 nan 8.290 nan 0.000 0.532 93 G N -0.588 108.183 108.800 -0.049 0.000 2.554 93 G HA2 0.516 4.471 3.960 -0.009 0.000 0.238 93 G HA3 0.516 4.471 3.960 -0.009 0.000 0.238 93 G C 0.193 175.036 174.900 -0.095 0.000 1.259 93 G CA 0.362 45.426 45.100 -0.059 0.000 0.843 93 G HN 1.006 nan 8.290 nan 0.000 0.582 94 V N 2.951 122.828 119.914 -0.061 0.000 2.406 94 V HA 0.137 4.252 4.120 -0.009 0.000 0.272 94 V C 1.186 177.295 176.094 0.024 0.000 1.043 94 V CA -0.190 62.087 62.300 -0.038 0.000 0.915 94 V CB 1.062 32.898 31.823 0.021 0.000 0.988 94 V HN 0.702 nan 8.190 nan 0.000 0.466 95 I N 2.137 122.595 120.570 -0.187 0.000 2.339 95 I HA 0.106 4.271 4.170 -0.009 0.000 0.245 95 I C 0.723 176.602 176.117 -0.398 0.000 1.096 95 I CA 1.198 62.314 61.300 -0.306 0.000 1.408 95 I CB 0.272 37.879 38.000 -0.654 0.000 1.092 95 I HN 0.620 nan 8.210 nan 0.000 0.423 96 D N -0.330 119.856 120.400 -0.356 0.000 2.622 96 D HA 0.173 4.808 4.640 -0.009 0.000 0.255 96 D C -1.755 174.398 176.300 -0.246 0.000 1.246 96 D CA -0.617 53.110 54.000 -0.456 0.000 0.795 96 D CB 1.260 41.785 40.800 -0.459 0.000 1.369 96 D HN -0.013 nan 8.370 nan 0.000 0.425 97 N N 1.383 119.980 118.700 -0.173 0.000 2.444 97 N HA 0.504 5.239 4.740 -0.009 0.000 0.262 97 N C -0.744 174.630 175.510 -0.227 0.000 0.974 97 N CA -0.488 52.399 53.050 -0.272 0.000 0.933 97 N CB 1.202 39.610 38.487 -0.132 0.000 1.137 97 N HN 0.338 nan 8.380 nan 0.000 0.498 98 L N -0.799 120.238 121.223 -0.311 0.000 2.277 98 L HA 0.741 5.075 4.340 -0.009 0.000 0.254 98 L C -0.706 176.106 176.870 -0.097 0.000 1.044 98 L CA -1.151 53.597 54.840 -0.153 0.000 0.842 98 L CB 0.719 42.684 42.059 -0.156 0.000 1.422 98 L HN 0.213 nan 8.230 nan 0.000 0.422 99 I N 1.443 122.000 120.570 -0.021 0.000 2.493 99 I HA 0.676 4.841 4.170 -0.009 0.000 0.298 99 I C -0.455 175.602 176.117 -0.100 0.000 0.998 99 I CA -0.765 60.515 61.300 -0.033 0.000 1.137 99 I CB 1.794 39.762 38.000 -0.052 0.000 1.310 99 I HN 0.573 nan 8.210 nan 0.000 0.445 100 V N 7.295 127.105 119.914 -0.172 0.000 2.588 100 V HA 0.544 4.659 4.120 -0.009 0.000 0.304 100 V C -1.589 174.360 176.094 -0.242 0.000 1.042 100 V CA -0.372 61.863 62.300 -0.108 0.000 0.877 100 V CB 1.951 33.738 31.823 -0.060 0.000 0.996 100 V HN 0.532 nan 8.190 nan 0.000 0.425 101 Y N 5.600 125.816 120.300 -0.140 0.000 2.387 101 Y HA 0.529 5.074 4.550 -0.009 0.000 0.336 101 Y C -0.403 175.154 175.900 -0.572 0.000 1.067 101 Y CA -0.441 57.450 58.100 -0.350 0.000 1.114 101 Y CB 1.686 39.824 38.460 -0.536 0.000 1.208 101 Y HN 0.760 nan 8.280 nan 0.000 0.458 102 Y N 3.163 123.125 120.300 -0.565 0.000 2.326 102 Y HA 0.374 4.918 4.550 -0.009 0.000 0.337 102 Y C -0.787 174.592 175.900 -0.869 0.000 1.023 102 Y CA -1.024 56.517 58.100 -0.932 0.000 1.143 102 Y CB 0.409 38.549 38.460 -0.533 0.000 1.183 102 Y HN 0.582 nan 8.280 nan 0.000 0.485 103 F N 1.450 120.741 119.950 -1.098 0.000 2.480 103 F HA 0.239 4.761 4.527 -0.009 0.000 0.280 103 F C 1.072 176.231 175.800 -1.068 0.000 1.002 103 F CA 0.740 58.206 58.000 -0.889 0.000 1.325 103 F CB -0.332 38.172 39.000 -0.827 0.000 1.134 103 F HN 0.493 nan 8.300 nan 0.000 0.646 104 T N -3.185 110.890 114.554 -0.798 0.000 2.812 104 T HA 0.285 4.629 4.350 -0.009 0.000 0.294 104 T C 0.629 175.184 174.700 -0.240 0.000 1.159 104 T CA -0.586 61.227 62.100 -0.477 0.000 1.008 104 T CB 1.930 70.778 68.868 -0.033 0.000 1.289 104 T HN -0.049 nan 8.240 nan 0.000 0.514 105 E N 0.317 120.627 120.200 0.185 0.000 2.209 105 E HA -0.106 4.239 4.350 -0.009 0.000 0.196 105 E C 0.360 177.238 176.600 0.464 0.000 0.993 105 E CA 1.304 57.953 56.400 0.416 0.000 0.819 105 E CB -0.070 29.814 29.700 0.307 0.000 0.745 105 E HN 0.588 nan 8.360 nan 0.000 0.477 106 D N -1.099 119.492 120.400 0.319 0.000 2.424 106 D HA 0.082 4.717 4.640 -0.009 0.000 0.220 106 D C -0.684 175.874 176.300 0.430 0.000 1.150 106 D CA -0.024 54.177 54.000 0.335 0.000 0.831 106 D CB 0.164 41.089 40.800 0.209 0.000 0.981 106 D HN -0.046 nan 8.370 nan 0.000 0.500 107 F N 1.058 121.123 119.950 0.193 0.000 2.689 107 F HA 0.436 4.959 4.527 -0.008 0.000 0.332 107 F C -2.086 173.716 175.800 0.003 0.000 1.209 107 F CA -1.517 56.588 58.000 0.175 0.000 1.028 107 F CB 0.358 39.427 39.000 0.114 0.000 1.291 107 F HN -0.334 nan 8.300 nan 0.000 0.500 108 F N 4.365 124.409 119.950 0.157 0.000 2.620 108 F HA 0.711 5.233 4.527 -0.009 0.000 0.320 108 F C -0.496 175.252 175.800 -0.086 0.000 1.069 108 F CA -0.907 56.998 58.000 -0.158 0.000 0.953 108 F CB 2.201 41.191 39.000 -0.017 0.000 1.322 108 F HN 0.477 nan 8.300 nan 0.000 0.479 109 R N 1.980 122.473 120.500 -0.011 0.000 2.621 109 R HA 0.759 5.094 4.340 -0.009 0.000 0.284 109 R C -2.232 174.156 176.300 0.147 0.000 0.998 109 R CA -0.523 55.637 56.100 0.099 0.000 0.895 109 R CB 1.516 31.837 30.300 0.035 0.000 1.195 109 R HN 0.749 nan 8.270 nan 0.000 0.450 110 L N 3.675 124.973 121.223 0.125 0.000 2.334 110 L HA 0.660 4.995 4.340 -0.009 0.000 0.273 110 L C -0.750 176.171 176.870 0.086 0.000 1.013 110 L CA -1.342 53.550 54.840 0.087 0.000 0.816 110 L CB 2.193 44.282 42.059 0.050 0.000 1.278 110 L HN 0.335 nan 8.230 nan 0.000 0.431 111 V N 2.782 122.739 119.914 0.073 0.000 2.483 111 V HA 0.530 4.645 4.120 -0.009 0.000 0.297 111 V C -0.211 175.878 176.094 -0.008 0.000 1.027 111 V CA -0.630 61.700 62.300 0.051 0.000 0.855 111 V CB 2.104 33.997 31.823 0.116 0.000 0.995 111 V HN 0.547 nan 8.190 nan 0.000 0.424 112 V N 1.790 121.680 119.914 -0.039 0.000 3.001 112 V HA 0.697 4.812 4.120 -0.009 0.000 0.314 112 V C -0.133 175.889 176.094 -0.119 0.000 1.099 112 V CA -1.083 61.168 62.300 -0.083 0.000 0.989 112 V CB 2.170 33.944 31.823 -0.082 0.000 1.040 112 V HN 0.710 nan 8.190 nan 0.000 0.434 113 N N 1.482 120.094 118.700 -0.148 0.000 2.453 113 N HA 0.079 4.814 4.740 -0.009 0.000 0.253 113 N C 1.321 176.745 175.510 -0.143 0.000 1.252 113 N CA 0.619 53.569 53.050 -0.166 0.000 0.917 113 N CB 1.526 39.929 38.487 -0.140 0.000 1.117 113 N HN 0.914 nan 8.380 nan 0.000 0.442 114 S N 1.478 117.095 115.700 -0.137 0.000 2.370 114 S HA -0.159 4.305 4.470 -0.009 0.000 0.226 114 S C 1.800 176.401 174.600 0.003 0.000 1.033 114 S CA 1.510 59.706 58.200 -0.006 0.000 1.011 114 S CB -0.158 63.129 63.200 0.144 0.000 0.852 114 S HN 0.680 nan 8.310 nan 0.000 0.457 115 A N 0.238 122.938 122.820 -0.200 0.000 2.015 115 A HA -0.010 4.304 4.320 -0.009 0.000 0.219 115 A C 2.109 179.584 177.584 -0.182 0.000 1.163 115 A CA 1.896 53.711 52.037 -0.370 0.000 0.646 115 A CB -0.807 17.670 19.000 -0.873 0.000 0.806 115 A HN 0.732 nan 8.150 nan 0.000 0.448 116 T N -3.476 110.968 114.554 -0.183 0.000 3.092 116 T HA 0.179 4.524 4.350 -0.009 0.000 0.258 116 T C 1.513 176.147 174.700 -0.111 0.000 1.031 116 T CA 0.286 62.264 62.100 -0.202 0.000 0.925 116 T CB 0.030 68.661 68.868 -0.394 0.000 1.036 116 T HN 0.509 nan 8.240 nan 0.000 0.544 117 R N 1.747 122.222 120.500 -0.042 0.000 2.097 117 R HA -0.158 4.176 4.340 -0.009 0.000 0.236 117 R C 1.919 178.236 176.300 0.027 0.000 1.135 117 R CA 1.840 57.946 56.100 0.010 0.000 0.934 117 R CB -0.201 30.145 30.300 0.077 0.000 0.846 117 R HN 0.236 nan 8.270 nan 0.000 0.431 118 E N 0.767 120.990 120.200 0.039 0.000 2.072 118 E HA -0.200 4.145 4.350 -0.009 0.000 0.191 118 E C 1.886 178.519 176.600 0.056 0.000 0.985 118 E CA 1.258 57.689 56.400 0.050 0.000 0.801 118 E CB -0.259 29.469 29.700 0.048 0.000 0.750 118 E HN 0.435 nan 8.360 nan 0.000 0.452 119 K N 0.866 121.288 120.400 0.036 0.000 2.057 119 K HA -0.173 4.141 4.320 -0.009 0.000 0.207 119 K C 1.379 178.028 176.600 0.081 0.000 1.049 119 K CA 1.653 57.970 56.287 0.051 0.000 0.931 119 K CB 0.064 32.564 32.500 -0.000 0.000 0.714 119 K HN -0.100 nan 8.250 nan 0.000 0.440 120 D N 1.063 121.477 120.400 0.023 0.000 2.117 120 D HA -0.120 4.515 4.640 -0.009 0.000 0.198 120 D C 2.056 178.444 176.300 0.148 0.000 0.982 120 D CA 0.936 54.968 54.000 0.052 0.000 0.828 120 D CB -0.178 40.606 40.800 -0.027 0.000 0.967 120 D HN 0.217 nan 8.370 nan 0.000 0.464 121 L N 0.680 121.967 121.223 0.107 0.000 2.042 121 L HA -0.176 4.158 4.340 -0.009 0.000 0.210 121 L C 2.436 179.389 176.870 0.138 0.000 1.076 121 L CA 1.001 55.910 54.840 0.114 0.000 0.749 121 L CB -0.387 41.721 42.059 0.082 0.000 0.893 121 L HN -0.024 nan 8.230 nan 0.000 0.432 122 S N -1.091 114.697 115.700 0.147 0.000 2.368 122 S HA -0.206 4.259 4.470 -0.009 0.000 0.225 122 S C 1.585 176.314 174.600 0.215 0.000 1.030 122 S CA 1.115 59.403 58.200 0.147 0.000 0.999 122 S CB -0.400 62.883 63.200 0.139 0.000 0.844 122 S HN 0.542 nan 8.310 nan 0.000 0.459 123 W N 2.130 123.494 121.300 0.106 0.000 2.358 123 W HA -0.070 4.586 4.660 -0.007 0.000 0.303 123 W C 1.666 178.362 176.519 0.294 0.000 1.208 123 W CA 0.986 58.449 57.345 0.197 0.000 1.274 123 W CB -0.373 29.135 29.460 0.080 0.000 1.138 123 W HN 0.261 nan 8.180 nan 0.000 0.515 124 I N 1.079 121.865 120.570 0.360 0.000 2.202 124 I HA -0.324 3.841 4.170 -0.009 0.000 0.242 124 I C 2.637 178.872 176.117 0.197 0.000 1.091 124 I CA 2.106 63.598 61.300 0.319 0.000 1.368 124 I CB -0.842 37.327 38.000 0.281 0.000 1.058 124 I HN -0.073 nan 8.210 nan 0.000 0.410 125 T N -1.647 112.976 114.554 0.115 0.000 2.867 125 T HA -0.235 4.110 4.350 -0.009 0.000 0.268 125 T C 1.780 176.463 174.700 -0.028 0.000 1.057 125 T CA 1.144 63.262 62.100 0.029 0.000 1.136 125 T CB -0.380 68.503 68.868 0.024 0.000 0.874 125 T HN 0.413 nan 8.240 nan 0.000 0.466 126 Q N 0.378 120.148 119.800 -0.049 0.000 2.046 126 Q HA -0.199 4.135 4.340 -0.009 0.000 0.200 126 Q C 2.165 178.005 176.000 -0.268 0.000 0.975 126 Q CA 1.667 57.358 55.803 -0.187 0.000 0.836 126 Q CB -0.245 28.328 28.738 -0.275 0.000 0.896 126 Q HN 0.753 nan 8.270 nan 0.000 0.428 127 H N -0.471 118.515 119.070 -0.140 0.000 2.423 127 H HA 0.039 4.591 4.556 -0.007 0.000 0.297 127 H C 1.791 177.210 175.328 0.150 0.000 1.075 127 H CA 1.359 57.426 56.048 0.033 0.000 1.342 127 H CB -0.001 29.785 29.762 0.040 0.000 1.395 127 H HN 0.435 nan 8.280 nan 0.000 0.530 128 A N 0.542 123.322 122.820 -0.067 0.000 2.014 128 A HA -0.157 4.157 4.320 -0.009 0.000 0.218 128 A C 2.147 179.623 177.584 -0.181 0.000 1.163 128 A CA 1.294 52.952 52.037 -0.631 0.000 0.652 128 A CB -0.314 18.267 19.000 -0.699 0.000 0.808 128 A HN 0.524 nan 8.150 nan 0.000 0.449 129 E N 0.248 120.379 120.200 -0.115 0.000 2.086 129 E HA -0.191 4.154 4.350 -0.009 0.000 0.200 129 E C -0.722 175.807 176.600 -0.118 0.000 1.012 129 E CA 1.788 58.124 56.400 -0.107 0.000 0.812 129 E CB -0.541 29.095 29.700 -0.107 0.000 0.743 129 E HN 0.501 nan 8.360 nan 0.000 0.453 130 P HA -0.093 nan 4.420 nan 0.000 0.233 130 P C 0.373 177.427 177.300 -0.410 0.000 1.167 130 P CA 0.889 63.795 63.100 -0.322 0.000 0.770 130 P CB -0.120 31.308 31.700 -0.453 0.000 0.837 131 F N 0.040 119.909 119.950 -0.135 0.000 2.797 131 F HA 0.325 4.847 4.527 -0.009 0.000 0.302 131 F C 1.700 177.440 175.800 -0.100 0.000 1.130 131 F CA 0.565 58.501 58.000 -0.106 0.000 1.387 131 F CB -0.933 37.988 39.000 -0.133 0.000 1.107 131 F HN -0.031 nan 8.300 nan 0.000 0.577 132 G N 1.919 110.728 108.800 0.015 0.000 2.338 132 G HA2 -0.317 3.637 3.960 -0.009 0.000 0.296 132 G HA3 -0.317 3.637 3.960 -0.009 0.000 0.296 132 G C -0.026 174.880 174.900 0.009 0.000 1.040 132 G CA -0.090 45.007 45.100 -0.005 0.000 1.004 132 G HN 0.356 nan 8.290 nan 0.000 0.509 133 I N -0.289 120.271 120.570 -0.016 0.000 2.428 133 I HA 0.317 4.482 4.170 -0.009 0.000 0.296 133 I C 0.755 176.866 176.117 -0.009 0.000 0.985 133 I CA -0.655 60.640 61.300 -0.008 0.000 1.260 133 I CB 1.557 39.516 38.000 -0.069 0.000 1.389 133 I HN 0.239 nan 8.210 nan 0.000 0.484 134 E N 6.745 126.954 120.200 0.014 0.000 2.152 134 E HA 0.351 4.695 4.350 -0.009 0.000 0.285 134 E C -1.139 175.477 176.600 0.027 0.000 1.043 134 E CA -0.401 56.003 56.400 0.006 0.000 0.839 134 E CB 0.725 30.421 29.700 -0.006 0.000 1.069 134 E HN 0.430 nan 8.360 nan 0.000 0.399 135 I N 4.185 124.768 120.570 0.022 0.000 2.355 135 I HA 0.209 4.374 4.170 -0.009 0.000 0.288 135 I C -0.398 175.745 176.117 0.043 0.000 0.999 135 I CA -0.569 60.758 61.300 0.046 0.000 1.163 135 I CB 1.900 39.920 38.000 0.033 0.000 1.316 135 I HN 0.355 nan 8.210 nan 0.000 0.454 136 T N 5.660 120.251 114.554 0.060 0.000 2.791 136 T HA 0.350 4.695 4.350 -0.009 0.000 0.288 136 T C -0.116 174.617 174.700 0.055 0.000 0.999 136 T CA -0.437 61.690 62.100 0.045 0.000 0.952 136 T CB 1.716 70.604 68.868 0.034 0.000 0.938 136 T HN 0.157 nan 8.240 nan 0.000 0.444 137 V N 5.234 125.176 119.914 0.047 0.000 2.385 137 V HA 0.299 4.414 4.120 -0.009 0.000 0.269 137 V C 0.743 176.864 176.094 0.045 0.000 1.043 137 V CA -0.682 61.648 62.300 0.052 0.000 0.906 137 V CB 0.559 32.414 31.823 0.054 0.000 0.995 137 V HN 0.664 nan 8.190 nan 0.000 0.467 138 R N 3.135 123.660 120.500 0.041 0.000 4.390 138 R HA 0.198 4.533 4.340 -0.009 0.000 0.229 138 R C 0.127 176.454 176.300 0.045 0.000 1.674 138 R CA -0.237 55.882 56.100 0.031 0.000 1.526 138 R CB -0.160 30.145 30.300 0.009 0.000 1.418 138 R HN 0.621 nan 8.270 nan 0.000 0.790 139 D N 0.797 121.232 120.400 0.059 0.000 2.371 139 D HA -0.118 4.517 4.640 -0.009 0.000 0.221 139 D C 1.136 177.482 176.300 0.078 0.000 0.986 139 D CA 0.766 54.817 54.000 0.085 0.000 0.899 139 D CB 0.249 41.108 40.800 0.098 0.000 0.902 139 D HN 0.443 nan 8.370 nan 0.000 0.530 140 D N 0.021 120.453 120.400 0.053 0.000 2.371 140 D HA -0.118 4.516 4.640 -0.009 0.000 0.221 140 D C 0.635 176.963 176.300 0.047 0.000 0.986 140 D CA 0.221 54.248 54.000 0.045 0.000 0.899 140 D CB 0.226 41.042 40.800 0.026 0.000 0.902 140 D HN 0.217 nan 8.370 nan 0.000 0.530 141 L N 0.443 121.696 121.223 0.050 0.000 2.334 141 L HA 0.344 4.679 4.340 -0.009 0.000 0.276 141 L C 0.254 177.171 176.870 0.078 0.000 1.014 141 L CA -0.685 54.185 54.840 0.051 0.000 0.815 141 L CB 2.075 44.151 42.059 0.028 0.000 1.268 141 L HN -0.180 nan 8.230 nan 0.000 0.428 142 S N 2.135 117.893 115.700 0.095 0.000 2.747 142 S HA 0.752 5.217 4.470 -0.009 0.000 0.300 142 S C -0.675 174.010 174.600 0.142 0.000 1.121 142 S CA -0.637 57.636 58.200 0.122 0.000 0.995 142 S CB 1.919 65.204 63.200 0.143 0.000 1.113 142 S HN 0.567 nan 8.310 nan 0.000 0.547 143 M N 1.827 121.532 119.600 0.174 0.000 2.365 143 M HA 0.533 5.008 4.480 -0.009 0.000 0.287 143 M C -2.287 174.182 176.300 0.282 0.000 1.154 143 M CA -0.251 55.175 55.300 0.211 0.000 0.941 143 M CB 1.239 33.932 32.600 0.157 0.000 1.704 143 M HN 0.566 nan 8.290 nan 0.000 0.479 144 I N 3.209 123.986 120.570 0.346 0.000 2.465 144 I HA 0.640 4.805 4.170 -0.009 0.000 0.291 144 I C -0.329 176.003 176.117 0.358 0.000 1.014 144 I CA -0.737 60.803 61.300 0.399 0.000 1.093 144 I CB 2.144 40.413 38.000 0.449 0.000 1.267 144 I HN 0.761 nan 8.210 nan 0.000 0.431 145 A N 6.538 129.586 122.820 0.379 0.000 2.260 145 A HA 0.721 5.036 4.320 -0.009 0.000 0.314 145 A C -0.628 177.151 177.584 0.325 0.000 1.257 145 A CA -0.439 51.816 52.037 0.362 0.000 0.871 145 A CB 0.771 20.011 19.000 0.399 0.000 1.166 145 A HN 0.454 nan 8.150 nan 0.000 0.522 146 V N 4.578 124.635 119.914 0.238 0.000 2.334 146 V HA 0.416 4.531 4.120 -0.009 0.000 0.281 146 V C -0.546 175.600 176.094 0.087 0.000 1.016 146 V CA -0.439 61.924 62.300 0.105 0.000 0.832 146 V CB 1.075 32.951 31.823 0.089 0.000 0.999 146 V HN 0.926 nan 8.190 nan 0.000 0.439 147 Q N 2.736 122.579 119.800 0.072 0.000 2.372 147 Q HA 0.834 5.169 4.340 -0.009 0.000 0.273 147 Q C 0.034 176.030 176.000 -0.006 0.000 1.078 147 Q CA -0.325 55.524 55.803 0.077 0.000 0.806 147 Q CB 2.838 31.717 28.738 0.234 0.000 1.332 147 Q HN 1.058 nan 8.270 nan 0.000 0.435 148 G N 1.777 110.553 108.800 -0.040 0.000 2.339 148 G HA2 0.003 3.957 3.960 -0.009 0.000 0.381 148 G HA3 0.003 3.957 3.960 -0.009 0.000 0.381 148 G C -2.555 172.288 174.900 -0.095 0.000 1.400 148 G CA -0.658 44.395 45.100 -0.079 0.000 1.002 148 G HN 0.326 nan 8.290 nan 0.000 0.633 149 P HA -0.024 nan 4.420 nan 0.000 0.223 149 P C 0.765 178.006 177.300 -0.099 0.000 1.151 149 P CA 0.992 64.038 63.100 -0.090 0.000 0.787 149 P CB 0.177 31.828 31.700 -0.082 0.000 0.788 150 N N -0.791 117.843 118.700 -0.108 0.000 2.203 150 N HA 0.158 4.893 4.740 -0.009 0.000 0.207 150 N C 1.535 176.967 175.510 -0.130 0.000 1.130 150 N CA 0.247 53.230 53.050 -0.111 0.000 0.861 150 N CB -0.089 38.335 38.487 -0.104 0.000 1.005 150 N HN 0.048 nan 8.380 nan 0.000 0.507 151 A N 1.280 124.015 122.820 -0.142 0.000 1.858 151 A HA -0.183 4.131 4.320 -0.009 0.000 0.216 151 A C 2.105 179.577 177.584 -0.185 0.000 1.190 151 A CA 1.268 53.214 52.037 -0.153 0.000 0.617 151 A CB -0.435 18.484 19.000 -0.134 0.000 0.827 151 A HN 0.251 nan 8.150 nan 0.000 0.443 152 Q N -0.710 118.917 119.800 -0.289 0.000 2.084 152 Q HA -0.131 4.204 4.340 -0.009 0.000 0.202 152 Q C 2.448 178.373 176.000 -0.124 0.000 0.978 152 Q CA 1.421 56.984 55.803 -0.400 0.000 0.844 152 Q CB -0.405 27.995 28.738 -0.563 0.000 0.898 152 Q HN 0.689 nan 8.270 nan 0.000 0.426 153 A N 1.525 124.273 122.820 -0.120 0.000 1.877 153 A HA -0.223 4.092 4.320 -0.009 0.000 0.216 153 A C 1.939 179.448 177.584 -0.125 0.000 1.186 153 A CA 1.593 53.574 52.037 -0.094 0.000 0.620 153 A CB -0.312 18.641 19.000 -0.078 0.000 0.822 153 A HN 0.187 nan 8.150 nan 0.000 0.443 154 K N -0.317 120.002 120.400 -0.135 0.000 2.057 154 K HA -0.042 4.273 4.320 -0.009 0.000 0.207 154 K C 2.307 178.792 176.600 -0.192 0.000 1.049 154 K CA 1.142 57.338 56.287 -0.151 0.000 0.931 154 K CB -0.331 32.076 32.500 -0.154 0.000 0.714 154 K HN 0.434 nan 8.250 nan 0.000 0.440 155 A N 1.536 124.243 122.820 -0.188 0.000 1.933 155 A HA -0.103 4.212 4.320 -0.009 0.000 0.218 155 A C 2.373 179.519 177.584 -0.731 0.000 1.175 155 A CA 1.750 53.637 52.037 -0.249 0.000 0.628 155 A CB -0.709 18.311 19.000 0.033 0.000 0.814 155 A HN 0.331 nan 8.150 nan 0.000 0.444 156 A N -0.023 122.369 122.820 -0.713 0.000 2.024 156 A HA -0.131 4.183 4.320 -0.009 0.000 0.220 156 A C 2.341 179.649 177.584 -0.460 0.000 1.164 156 A CA 2.416 53.916 52.037 -0.895 0.000 0.643 156 A CB -1.483 17.361 19.000 -0.261 0.000 0.806 156 A HN 0.861 nan 8.150 nan 0.000 0.451 157 T N -2.003 112.392 114.554 -0.264 0.000 2.977 157 T HA -0.013 4.332 4.350 -0.009 0.000 0.271 157 T C 1.366 176.029 174.700 -0.063 0.000 1.105 157 T CA 1.502 63.529 62.100 -0.121 0.000 1.116 157 T CB -0.407 68.406 68.868 -0.092 0.000 0.878 157 T HN 0.369 nan 8.240 nan 0.000 0.509 158 L N -1.078 120.095 121.223 -0.083 0.000 2.616 158 L HA 0.412 4.747 4.340 -0.009 0.000 0.229 158 L C 0.310 177.357 176.870 0.294 0.000 1.110 158 L CA -0.590 54.318 54.840 0.113 0.000 0.884 158 L CB -0.087 42.099 42.059 0.211 0.000 1.115 158 L HN 0.125 nan 8.230 nan 0.000 0.481 159 F N 1.578 121.574 119.950 0.076 0.000 2.435 159 F HA 0.134 4.656 4.527 -0.008 0.000 0.316 159 F C 1.065 176.865 175.800 0.001 0.000 1.220 159 F CA -1.562 56.447 58.000 0.015 0.000 1.241 159 F CB -0.101 38.894 39.000 -0.008 0.000 1.234 159 F HN 0.118 nan 8.300 nan 0.000 0.569 160 N N -0.178 118.623 118.700 0.167 0.000 2.448 160 N HA 0.106 4.841 4.740 -0.009 0.000 0.274 160 N C 0.220 175.776 175.510 0.077 0.000 1.239 160 N CA -0.427 52.673 53.050 0.084 0.000 0.982 160 N CB 0.114 38.617 38.487 0.026 0.000 1.199 160 N HN 0.303 nan 8.380 nan 0.000 0.576 161 D N -0.363 120.063 120.400 0.043 0.000 2.149 161 D HA -0.095 4.540 4.640 -0.009 0.000 0.198 161 D C 1.672 177.977 176.300 0.008 0.000 0.990 161 D CA 1.962 55.982 54.000 0.032 0.000 0.839 161 D CB -0.611 40.199 40.800 0.018 0.000 0.948 161 D HN 0.703 nan 8.370 nan 0.000 0.460 162 A N 0.513 123.321 122.820 -0.020 0.000 1.930 162 A HA -0.214 4.101 4.320 -0.009 0.000 0.217 162 A C 2.129 179.662 177.584 -0.086 0.000 1.175 162 A CA 1.374 53.382 52.037 -0.049 0.000 0.627 162 A CB -0.516 18.448 19.000 -0.059 0.000 0.815 162 A HN 0.209 nan 8.150 nan 0.000 0.443 163 Q N -0.654 119.076 119.800 -0.116 0.000 2.046 163 Q HA -0.130 4.205 4.340 -0.009 0.000 0.200 163 Q C 2.373 178.300 176.000 -0.122 0.000 0.975 163 Q CA 1.571 57.225 55.803 -0.249 0.000 0.836 163 Q CB -0.175 28.282 28.738 -0.467 0.000 0.896 163 Q HN 0.601 nan 8.270 nan 0.000 0.428 164 R N 0.398 120.952 120.500 0.090 0.000 2.091 164 R HA -0.210 4.125 4.340 -0.009 0.000 0.238 164 R C 2.342 178.681 176.300 0.065 0.000 1.136 164 R CA 1.617 57.825 56.100 0.180 0.000 0.959 164 R CB -0.213 30.187 30.300 0.168 0.000 0.856 164 R HN 0.328 nan 8.270 nan 0.000 0.437 165 Q N 0.386 120.195 119.800 0.015 0.000 2.124 165 Q HA -0.149 4.186 4.340 -0.009 0.000 0.202 165 Q C 1.943 177.924 176.000 -0.032 0.000 0.977 165 Q CA 1.764 57.563 55.803 -0.006 0.000 0.850 165 Q CB -0.065 28.664 28.738 -0.016 0.000 0.901 165 Q HN 0.379 nan 8.270 nan 0.000 0.429 166 A N 0.114 122.892 122.820 -0.069 0.000 1.969 166 A HA -0.081 4.234 4.320 -0.009 0.000 0.218 166 A C 1.900 179.427 177.584 -0.094 0.000 1.169 166 A CA 1.409 53.386 52.037 -0.100 0.000 0.635 166 A CB -0.386 18.519 19.000 -0.158 0.000 0.810 166 A HN 0.483 nan 8.150 nan 0.000 0.445 167 V N -2.159 117.714 119.914 -0.068 0.000 3.542 167 V HA 0.228 4.343 4.120 -0.009 0.000 0.296 167 V C 0.444 176.570 176.094 0.053 0.000 1.364 167 V CA 0.145 62.436 62.300 -0.016 0.000 1.118 167 V CB -0.771 31.037 31.823 -0.025 0.000 0.972 167 V HN 0.473 nan 8.190 nan 0.000 0.430 168 E N 1.711 121.931 120.200 0.033 0.000 2.415 168 E HA 0.350 4.695 4.350 -0.009 0.000 0.260 168 E C 1.359 177.971 176.600 0.020 0.000 1.016 168 E CA 0.798 57.223 56.400 0.041 0.000 0.924 168 E CB 0.032 29.744 29.700 0.021 0.000 0.961 168 E HN 0.835 nan 8.360 nan 0.000 0.459 169 G N 4.531 113.353 108.800 0.036 0.000 2.179 169 G HA2 -0.349 3.606 3.960 -0.009 0.000 0.257 169 G HA3 -0.349 3.606 3.960 -0.009 0.000 0.257 169 G C 0.272 175.173 174.900 0.002 0.000 1.010 169 G CA 0.516 45.626 45.100 0.017 0.000 0.736 169 G HN 0.598 nan 8.290 nan 0.000 0.513 170 M N 0.391 120.006 119.600 0.025 0.000 2.246 170 M HA 0.410 4.885 4.480 -0.009 0.000 0.350 170 M C 0.867 177.203 176.300 0.060 0.000 1.406 170 M CA 0.195 55.489 55.300 -0.010 0.000 1.089 170 M CB 0.257 32.886 32.600 0.048 0.000 1.782 170 M HN 0.208 nan 8.290 nan 0.000 0.457 171 K N 5.353 125.769 120.400 0.026 0.000 2.180 171 K HA 0.314 4.629 4.320 -0.009 0.000 0.251 171 K C -2.452 174.378 176.600 0.382 0.000 1.014 171 K CA -1.088 55.314 56.287 0.191 0.000 0.913 171 K CB -0.128 32.503 32.500 0.219 0.000 1.008 171 K HN 0.392 nan 8.250 nan 0.000 0.490 172 P HA 0.007 nan 4.420 nan 0.000 0.269 172 P C -0.809 176.809 177.300 0.530 0.000 1.215 172 P CA 0.097 63.430 63.100 0.388 0.000 0.780 172 P CB 0.191 32.080 31.700 0.315 0.000 0.898 173 F N -1.395 118.655 119.950 0.167 0.000 3.056 173 F HA -0.184 4.338 4.527 -0.009 0.000 0.301 173 F C -0.397 175.336 175.800 -0.112 0.000 0.907 173 F CA 0.842 58.856 58.000 0.025 0.000 1.113 173 F CB -2.236 36.723 39.000 -0.069 0.000 1.123 173 F HN 0.138 nan 8.300 nan 0.000 0.661 174 F N -0.411 119.647 119.950 0.180 0.000 2.588 174 F HA 0.769 5.291 4.527 -0.009 0.000 0.314 174 F C 0.579 176.503 175.800 0.206 0.000 1.069 174 F CA -0.698 57.423 58.000 0.202 0.000 0.931 174 F CB 2.240 41.325 39.000 0.142 0.000 1.260 174 F HN -0.024 nan 8.300 nan 0.000 0.465 175 G N 1.053 110.105 108.800 0.421 0.000 2.662 175 G HA2 0.592 4.547 3.960 -0.009 0.000 0.302 175 G HA3 0.592 4.547 3.960 -0.009 0.000 0.302 175 G C -2.341 172.401 174.900 -0.263 0.000 1.389 175 G CA -0.859 44.155 45.100 -0.143 0.000 0.998 175 G HN 0.665 nan 8.290 nan 0.000 0.502 176 V N 1.523 121.036 119.914 -0.669 0.000 2.841 176 V HA 0.689 4.804 4.120 -0.009 0.000 0.310 176 V C -0.949 174.882 176.094 -0.439 0.000 1.090 176 V CA -0.867 61.231 62.300 -0.336 0.000 0.930 176 V CB 2.149 33.864 31.823 -0.179 0.000 1.014 176 V HN 0.843 nan 8.190 nan 0.000 0.425 177 Q N 4.031 123.747 119.800 -0.140 0.000 2.279 177 Q HA 0.749 5.083 4.340 -0.009 0.000 0.256 177 Q C -0.505 175.401 176.000 -0.157 0.000 0.937 177 Q CA 0.442 56.198 55.803 -0.077 0.000 0.933 177 Q CB 1.549 30.261 28.738 -0.043 0.000 1.189 177 Q HN 1.119 nan 8.270 nan 0.000 0.417 178 A N 4.016 126.717 122.820 -0.198 0.000 2.522 178 A HA 0.703 5.018 4.320 -0.009 0.000 0.285 178 A C 0.362 177.831 177.584 -0.192 0.000 1.198 178 A CA 0.034 51.947 52.037 -0.206 0.000 0.742 178 A CB 0.223 19.050 19.000 -0.289 0.000 1.176 178 A HN 1.148 nan 8.150 nan 0.000 0.444 179 G N 2.815 111.533 108.800 -0.137 0.000 2.574 179 G HA2 -0.267 3.688 3.960 -0.009 0.000 0.286 179 G HA3 -0.267 3.688 3.960 -0.009 0.000 0.286 179 G C 0.225 175.055 174.900 -0.117 0.000 1.212 179 G CA 1.017 46.047 45.100 -0.117 0.000 0.979 179 G HN 1.594 nan 8.290 nan 0.000 0.557 180 D N 0.396 120.722 120.400 -0.122 0.000 2.427 180 D HA 0.369 5.004 4.640 -0.009 0.000 0.224 180 D C 0.786 177.008 176.300 -0.130 0.000 1.157 180 D CA -0.164 53.774 54.000 -0.104 0.000 0.828 180 D CB -0.133 40.622 40.800 -0.075 0.000 0.974 180 D HN 0.530 nan 8.370 nan 0.000 0.498 181 L N 0.744 121.852 121.223 -0.192 0.000 2.275 181 L HA 0.394 4.729 4.340 -0.009 0.000 0.288 181 L C -0.739 176.038 176.870 -0.156 0.000 1.046 181 L CA -1.166 53.534 54.840 -0.234 0.000 0.805 181 L CB 1.118 42.920 42.059 -0.428 0.000 1.193 181 L HN -0.009 nan 8.230 nan 0.000 0.426 182 F N 5.433 125.254 119.950 -0.216 0.000 2.361 182 F HA 0.533 5.056 4.527 -0.007 0.000 0.364 182 F C -0.300 175.388 175.800 -0.187 0.000 1.120 182 F CA -0.494 57.380 58.000 -0.210 0.000 1.102 182 F CB 0.625 39.515 39.000 -0.184 0.000 1.183 182 F HN 0.209 nan 8.300 nan 0.000 0.476 183 I N 6.217 126.323 120.570 -0.774 0.000 2.362 183 I HA 0.622 4.787 4.170 -0.009 0.000 0.289 183 I C -0.486 175.281 176.117 -0.583 0.000 0.994 183 I CA -0.687 60.270 61.300 -0.572 0.000 1.158 183 I CB 1.527 39.137 38.000 -0.650 0.000 1.315 183 I HN 0.717 nan 8.210 nan 0.000 0.451 184 A N 3.184 125.858 122.820 -0.244 0.000 2.371 184 A HA 0.632 4.947 4.320 -0.009 0.000 0.311 184 A C 0.104 177.811 177.584 0.205 0.000 1.068 184 A CA -0.611 51.404 52.037 -0.037 0.000 0.744 184 A CB 1.069 20.124 19.000 0.091 0.000 1.239 184 A HN 0.721 nan 8.150 nan 0.000 0.435 185 T N 0.477 115.169 114.554 0.230 0.000 4.313 185 T HA 0.455 4.800 4.350 -0.009 0.000 0.272 185 T C 0.353 175.085 174.700 0.053 0.000 1.298 185 T CA 0.292 62.535 62.100 0.237 0.000 1.124 185 T CB -1.361 67.675 68.868 0.280 0.000 1.352 185 T HN 1.074 nan 8.240 nan 0.000 1.013 186 T N -1.548 113.008 114.554 0.004 0.000 2.865 186 T HA 0.897 5.242 4.350 -0.009 0.000 0.294 186 T C -0.132 174.587 174.700 0.033 0.000 1.119 186 T CA -0.582 61.408 62.100 -0.184 0.000 1.007 186 T CB 2.173 70.820 68.868 -0.369 0.000 1.225 186 T HN 0.820 nan 8.240 nan 0.000 0.515 187 G N -0.817 108.029 108.800 0.077 0.000 2.356 187 G HA2 0.444 4.399 3.960 -0.009 0.000 0.294 187 G HA3 0.444 4.399 3.960 -0.009 0.000 0.294 187 G C -1.987 173.039 174.900 0.211 0.000 1.423 187 G CA -0.634 44.550 45.100 0.139 0.000 0.806 187 G HN 0.784 nan 8.290 nan 0.000 0.527 188 Y N 0.706 121.007 120.300 0.001 0.000 2.696 188 Y HA 0.387 4.932 4.550 -0.008 0.000 0.255 188 Y C 1.643 177.512 175.900 -0.053 0.000 1.103 188 Y CA 0.343 58.427 58.100 -0.027 0.000 1.126 188 Y CB 0.483 38.903 38.460 -0.067 0.000 1.197 188 Y HN 0.750 nan 8.280 nan 0.000 0.574 189 T N -5.079 109.489 114.554 0.022 0.000 2.958 189 T HA 0.349 4.694 4.350 -0.009 0.000 0.256 189 T C 1.538 176.219 174.700 -0.030 0.000 0.983 189 T CA 0.469 62.544 62.100 -0.041 0.000 0.924 189 T CB 0.258 69.139 68.868 0.021 0.000 1.136 189 T HN 0.523 nan 8.240 nan 0.000 0.506 190 G N 1.308 110.107 108.800 -0.001 0.000 2.141 190 G HA2 -0.166 3.789 3.960 -0.009 0.000 0.242 190 G HA3 -0.166 3.789 3.960 -0.009 0.000 0.242 190 G C -0.236 174.661 174.900 -0.006 0.000 0.982 190 G CA 0.178 45.274 45.100 -0.007 0.000 0.662 190 G HN 0.619 nan 8.290 nan 0.000 0.527 191 E N -0.336 119.867 120.200 0.004 0.000 2.316 191 E HA 0.765 5.109 4.350 -0.009 0.000 0.258 191 E C 0.752 177.354 176.600 0.003 0.000 0.952 191 E CA -0.073 56.321 56.400 -0.010 0.000 0.818 191 E CB 1.375 31.061 29.700 -0.024 0.000 1.260 191 E HN 0.709 nan 8.360 nan 0.000 0.416 192 A N -0.080 122.727 122.820 -0.023 0.000 2.366 192 A HA 0.619 4.934 4.320 -0.009 0.000 0.250 192 A C 0.529 178.067 177.584 -0.076 0.000 1.099 192 A CA 0.850 52.861 52.037 -0.044 0.000 0.794 192 A CB 0.086 19.040 19.000 -0.076 0.000 1.056 192 A HN 0.621 nan 8.150 nan 0.000 0.499 193 G N -1.707 107.004 108.800 -0.149 0.000 2.337 193 G HA2 0.461 4.416 3.960 -0.009 0.000 0.298 193 G HA3 0.461 4.416 3.960 -0.009 0.000 0.298 193 G C -1.819 172.961 174.900 -0.200 0.000 1.335 193 G CA -0.775 44.218 45.100 -0.178 0.000 0.875 193 G HN 0.762 nan 8.290 nan 0.000 0.579 194 Y N 0.066 120.434 120.300 0.114 0.000 2.536 194 Y HA 0.674 5.219 4.550 -0.009 0.000 0.347 194 Y C 0.236 176.227 175.900 0.152 0.000 1.000 194 Y CA -1.150 57.029 58.100 0.132 0.000 1.051 194 Y CB 2.286 40.859 38.460 0.187 0.000 1.259 194 Y HN 0.486 nan 8.280 nan 0.000 0.468 195 E N 2.739 123.134 120.200 0.325 0.000 2.165 195 E HA 0.543 4.888 4.350 -0.009 0.000 0.266 195 E C -1.241 175.508 176.600 0.249 0.000 0.889 195 E CA -0.444 56.119 56.400 0.271 0.000 0.756 195 E CB 1.955 31.784 29.700 0.215 0.000 1.131 195 E HN 0.463 nan 8.360 nan 0.000 0.411 196 I N 2.618 123.357 120.570 0.283 0.000 2.411 196 I HA 0.364 4.529 4.170 -0.009 0.000 0.284 196 I C -0.293 175.959 176.117 0.225 0.000 1.012 196 I CA -0.607 60.834 61.300 0.235 0.000 1.119 196 I CB 1.618 39.834 38.000 0.361 0.000 1.261 196 I HN 0.461 nan 8.210 nan 0.000 0.448 197 A N 8.280 131.217 122.820 0.195 0.000 2.301 197 A HA 0.954 5.269 4.320 -0.009 0.000 0.312 197 A C -0.508 177.126 177.584 0.084 0.000 1.182 197 A CA -0.364 51.769 52.037 0.159 0.000 0.826 197 A CB 0.962 20.053 19.000 0.151 0.000 1.134 197 A HN 0.784 nan 8.150 nan 0.000 0.501 198 L N -0.928 120.331 121.223 0.061 0.000 2.720 198 L HA 0.718 5.053 4.340 -0.009 0.000 0.261 198 L C -3.159 173.727 176.870 0.027 0.000 1.046 198 L CA -2.585 52.255 54.840 -0.000 0.000 0.886 198 L CB 1.559 43.576 42.059 -0.070 0.000 1.493 198 L HN 0.286 nan 8.230 nan 0.000 0.407 199 P HA 0.135 nan 4.420 nan 0.000 0.265 199 P C -0.091 177.240 177.300 0.052 0.000 1.193 199 P CA -0.013 63.103 63.100 0.026 0.000 0.765 199 P CB 0.445 32.151 31.700 0.011 0.000 0.823 200 N N 3.103 121.840 118.700 0.062 0.000 2.069 200 N HA -0.221 4.513 4.740 -0.009 0.000 0.196 200 N C 1.402 176.955 175.510 0.071 0.000 1.024 200 N CA 1.520 54.616 53.050 0.077 0.000 0.869 200 N CB -0.489 38.044 38.487 0.077 0.000 1.035 200 N HN 0.607 nan 8.380 nan 0.000 0.434 201 E N 1.043 121.276 120.200 0.055 0.000 2.333 201 E HA -0.138 4.207 4.350 -0.009 0.000 0.198 201 E C 0.797 177.433 176.600 0.060 0.000 1.007 201 E CA 1.016 57.447 56.400 0.051 0.000 0.845 201 E CB -0.184 29.538 29.700 0.037 0.000 0.766 201 E HN 0.416 nan 8.360 nan 0.000 0.507 202 K N 0.028 120.468 120.400 0.067 0.000 2.353 202 K HA 0.299 4.614 4.320 -0.009 0.000 0.195 202 K C 1.959 178.645 176.600 0.144 0.000 1.031 202 K CA 0.456 56.792 56.287 0.082 0.000 1.079 202 K CB 0.537 33.060 32.500 0.039 0.000 0.857 202 K HN 0.107 nan 8.250 nan 0.000 0.535 203 A N 1.821 124.729 122.820 0.148 0.000 1.902 203 A HA -0.092 4.222 4.320 -0.009 0.000 0.217 203 A C 2.382 180.108 177.584 0.236 0.000 1.181 203 A CA 1.839 54.008 52.037 0.221 0.000 0.623 203 A CB -0.480 18.626 19.000 0.176 0.000 0.818 203 A HN 0.278 nan 8.150 nan 0.000 0.443 204 A N -0.058 122.846 122.820 0.140 0.000 1.933 204 A HA -0.170 4.145 4.320 -0.009 0.000 0.218 204 A C 1.775 179.474 177.584 0.192 0.000 1.175 204 A CA 1.846 53.950 52.037 0.112 0.000 0.628 204 A CB -0.525 18.505 19.000 0.050 0.000 0.814 204 A HN 0.456 nan 8.150 nan 0.000 0.444 205 D N -1.107 119.404 120.400 0.184 0.000 2.117 205 D HA -0.114 4.521 4.640 -0.009 0.000 0.198 205 D C 1.596 178.056 176.300 0.267 0.000 0.982 205 D CA 1.043 55.156 54.000 0.188 0.000 0.828 205 D CB -0.422 40.469 40.800 0.151 0.000 0.967 205 D HN 0.398 nan 8.370 nan 0.000 0.464 206 F N 0.797 120.828 119.950 0.135 0.000 2.134 206 F HA -0.141 4.381 4.527 -0.009 0.000 0.299 206 F C 2.149 178.052 175.800 0.172 0.000 1.097 206 F CA 1.002 59.087 58.000 0.141 0.000 1.264 206 F CB -0.446 38.646 39.000 0.154 0.000 1.001 206 F HN 0.102 nan 8.300 nan 0.000 0.479 207 W N 1.742 123.040 121.300 -0.004 0.000 2.355 207 W HA -0.214 4.441 4.660 -0.008 0.000 0.309 207 W C 2.316 178.761 176.519 -0.125 0.000 1.206 207 W CA 1.933 59.202 57.345 -0.127 0.000 1.284 207 W CB -0.558 28.860 29.460 -0.069 0.000 1.145 207 W HN 0.024 nan 8.180 nan 0.000 0.502 208 R N 0.386 121.012 120.500 0.210 0.000 2.096 208 R HA -0.202 4.133 4.340 -0.009 0.000 0.240 208 R C 2.520 178.788 176.300 -0.053 0.000 1.139 208 R CA 2.230 58.375 56.100 0.075 0.000 0.952 208 R CB -1.037 29.324 30.300 0.102 0.000 0.854 208 R HN 0.162 nan 8.270 nan 0.000 0.436 209 A N 0.995 123.793 122.820 -0.038 0.000 1.902 209 A HA -0.131 4.184 4.320 -0.009 0.000 0.217 209 A C 2.186 179.650 177.584 -0.199 0.000 1.181 209 A CA 1.228 53.225 52.037 -0.066 0.000 0.623 209 A CB -0.474 18.548 19.000 0.038 0.000 0.818 209 A HN 0.189 nan 8.150 nan 0.000 0.443 210 L N -0.698 120.306 121.223 -0.365 0.000 2.109 210 L HA -0.122 4.212 4.340 -0.009 0.000 0.207 210 L C 2.506 179.121 176.870 -0.426 0.000 1.086 210 L CA 0.748 55.315 54.840 -0.456 0.000 0.760 210 L CB -0.468 41.198 42.059 -0.656 0.000 0.910 210 L HN 0.232 nan 8.230 nan 0.000 0.437 211 V N -0.228 119.404 119.914 -0.469 0.000 2.287 211 V HA -0.291 3.824 4.120 -0.009 0.000 0.248 211 V C 2.630 178.582 176.094 -0.236 0.000 1.053 211 V CA 1.982 64.049 62.300 -0.388 0.000 1.027 211 V CB -0.521 31.110 31.823 -0.320 0.000 0.646 211 V HN 0.493 nan 8.190 nan 0.000 0.447 212 E N 0.666 120.761 120.200 -0.175 0.000 2.110 212 E HA -0.190 4.155 4.350 -0.009 0.000 0.193 212 E C 2.049 178.575 176.600 -0.123 0.000 0.988 212 E CA 1.524 57.853 56.400 -0.118 0.000 0.804 212 E CB -0.197 29.456 29.700 -0.078 0.000 0.745 212 E HN 0.543 nan 8.360 nan 0.000 0.458 213 A N -0.171 122.559 122.820 -0.150 0.000 2.239 213 A HA 0.191 4.506 4.320 -0.009 0.000 0.209 213 A C 1.476 178.967 177.584 -0.154 0.000 1.171 213 A CA 1.163 53.115 52.037 -0.141 0.000 0.768 213 A CB -0.535 18.372 19.000 -0.156 0.000 0.790 213 A HN 0.383 nan 8.150 nan 0.000 0.478 214 G N -1.729 106.968 108.800 -0.171 0.000 2.142 214 G HA2 -0.148 3.807 3.960 -0.009 0.000 0.225 214 G HA3 -0.148 3.807 3.960 -0.009 0.000 0.225 214 G C -0.066 174.714 174.900 -0.201 0.000 1.015 214 G CA -0.008 44.995 45.100 -0.162 0.000 0.716 214 G HN 0.825 nan 8.290 nan 0.000 0.508 215 V N 1.010 120.762 119.914 -0.269 0.000 2.350 215 V HA 0.428 4.543 4.120 -0.009 0.000 0.276 215 V C 0.788 176.649 176.094 -0.388 0.000 1.028 215 V CA -0.662 61.445 62.300 -0.320 0.000 0.860 215 V CB 1.562 33.167 31.823 -0.363 0.000 0.990 215 V HN 0.409 nan 8.190 nan 0.000 0.453 216 K N 6.675 126.875 120.400 -0.333 0.000 2.276 216 K HA 0.332 4.647 4.320 -0.009 0.000 0.283 216 K C -2.556 173.762 176.600 -0.468 0.000 1.044 216 K CA -1.708 54.374 56.287 -0.341 0.000 0.944 216 K CB 1.047 33.413 32.500 -0.224 0.000 1.012 216 K HN 0.351 nan 8.250 nan 0.000 0.472 217 P HA 0.030 nan 4.420 nan 0.000 0.267 217 P C -1.092 175.894 177.300 -0.523 0.000 1.209 217 P CA -0.355 62.322 63.100 -0.704 0.000 0.763 217 P CB 0.548 31.596 31.700 -1.088 0.000 0.816 218 C N 3.838 122.960 119.300 -0.296 0.000 2.455 218 C HA 0.756 5.211 4.460 -0.009 0.000 0.320 218 C C 1.083 176.240 174.990 0.277 0.000 1.226 218 C CA -0.244 58.716 59.018 -0.096 0.000 1.569 218 C CB 1.327 28.709 27.740 -0.597 0.000 2.200 218 C HN 0.667 nan 8.230 nan 0.000 0.491 219 G N 1.239 110.281 108.800 0.404 0.000 2.557 219 G HA2 0.508 4.463 3.960 -0.009 0.000 0.302 219 G HA3 0.508 4.463 3.960 -0.009 0.000 0.302 219 G C 0.746 175.798 174.900 0.254 0.000 1.311 219 G CA -0.650 44.602 45.100 0.253 0.000 1.030 219 G HN 0.765 nan 8.290 nan 0.000 0.509 220 L N 0.286 121.524 121.223 0.024 0.000 2.127 220 L HA -0.057 4.278 4.340 -0.009 0.000 0.211 220 L C 3.046 179.936 176.870 0.033 0.000 1.089 220 L CA 1.320 56.115 54.840 -0.074 0.000 0.757 220 L CB -0.634 41.217 42.059 -0.346 0.000 0.899 220 L HN 0.666 nan 8.230 nan 0.000 0.434 221 G N -0.129 108.724 108.800 0.088 0.000 2.453 221 G HA2 -0.241 3.713 3.960 -0.009 0.000 0.215 221 G HA3 -0.241 3.713 3.960 -0.009 0.000 0.215 221 G C 1.784 176.771 174.900 0.145 0.000 1.201 221 G CA 0.828 45.995 45.100 0.112 0.000 0.784 221 G HN 0.456 nan 8.290 nan 0.000 0.545 222 A N 0.533 123.485 122.820 0.221 0.000 1.933 222 A HA -0.007 4.308 4.320 -0.009 0.000 0.218 222 A C 2.315 180.050 177.584 0.251 0.000 1.175 222 A CA 1.855 54.060 52.037 0.280 0.000 0.628 222 A CB -0.464 18.744 19.000 0.347 0.000 0.814 222 A HN 0.391 nan 8.150 nan 0.000 0.444 223 R N -0.216 120.419 120.500 0.225 0.000 2.091 223 R HA -0.230 4.105 4.340 -0.009 0.000 0.238 223 R C 1.829 178.092 176.300 -0.061 0.000 1.136 223 R CA 2.142 58.203 56.100 -0.065 0.000 0.959 223 R CB -0.422 29.764 30.300 -0.189 0.000 0.856 223 R HN 0.544 nan 8.270 nan 0.000 0.437 224 D N -0.952 119.460 120.400 0.020 0.000 2.097 224 D HA -0.101 4.534 4.640 -0.009 0.000 0.197 224 D C 1.477 177.771 176.300 -0.010 0.000 0.984 224 D CA 1.847 55.853 54.000 0.011 0.000 0.826 224 D CB 0.017 40.855 40.800 0.064 0.000 0.973 224 D HN 0.177 nan 8.370 nan 0.000 0.460 225 T N 0.172 114.754 114.554 0.047 0.000 2.684 225 T HA -0.132 4.213 4.350 -0.009 0.000 0.267 225 T C 2.039 176.781 174.700 0.069 0.000 1.036 225 T CA 1.163 63.295 62.100 0.054 0.000 1.148 225 T CB -0.381 68.541 68.868 0.091 0.000 0.863 225 T HN 0.133 nan 8.240 nan 0.000 0.436 226 L N 1.095 122.380 121.223 0.103 0.000 2.012 226 L HA -0.154 4.181 4.340 -0.009 0.000 0.210 226 L C 2.746 179.555 176.870 -0.102 0.000 1.073 226 L CA 1.634 56.490 54.840 0.025 0.000 0.748 226 L CB -0.581 41.465 42.059 -0.022 0.000 0.891 226 L HN 0.285 nan 8.230 nan 0.000 0.431 227 R N 0.104 120.442 120.500 -0.270 0.000 2.115 227 R HA -0.149 4.186 4.340 -0.009 0.000 0.230 227 R C 2.014 178.177 176.300 -0.229 0.000 1.111 227 R CA 1.226 57.036 56.100 -0.484 0.000 0.976 227 R CB -1.073 28.461 30.300 -1.277 0.000 0.870 227 R HN 0.185 nan 8.270 nan 0.000 0.445 228 L N 1.362 122.510 121.223 -0.125 0.000 2.023 228 L HA -0.002 4.333 4.340 -0.009 0.000 0.205 228 L C 1.826 178.757 176.870 0.101 0.000 1.073 228 L CA 1.782 56.618 54.840 -0.006 0.000 0.745 228 L CB -0.767 41.271 42.059 -0.035 0.000 0.900 228 L HN 0.300 nan 8.230 nan 0.000 0.435 229 E N -0.204 120.016 120.200 0.035 0.000 2.136 229 E HA -0.292 4.053 4.350 -0.009 0.000 0.202 229 E C 1.912 178.648 176.600 0.228 0.000 1.019 229 E CA 1.467 57.952 56.400 0.143 0.000 0.819 229 E CB -0.357 29.390 29.700 0.078 0.000 0.739 229 E HN 0.649 nan 8.360 nan 0.000 0.458 230 A N -0.015 122.851 122.820 0.077 0.000 2.206 230 A HA 0.214 4.529 4.320 -0.009 0.000 0.211 230 A C 1.675 179.263 177.584 0.007 0.000 1.158 230 A CA 0.832 52.880 52.037 0.018 0.000 0.761 230 A CB -0.277 18.696 19.000 -0.044 0.000 0.801 230 A HN 0.354 nan 8.150 nan 0.000 0.473 231 G N -1.227 107.620 108.800 0.078 0.000 2.160 231 G HA2 -0.252 3.702 3.960 -0.009 0.000 0.244 231 G HA3 -0.252 3.702 3.960 -0.009 0.000 0.244 231 G C 0.035 174.947 174.900 0.020 0.000 1.022 231 G CA 0.488 45.609 45.100 0.035 0.000 0.741 231 G HN 0.426 nan 8.290 nan 0.000 0.508 232 M N 0.376 119.977 119.600 0.002 0.000 2.264 232 M HA 0.328 4.803 4.480 -0.009 0.000 0.352 232 M C 0.261 176.638 176.300 0.129 0.000 1.173 232 M CA -0.856 54.471 55.300 0.044 0.000 1.075 232 M CB 0.766 33.358 32.600 -0.013 0.000 1.621 232 M HN 0.065 nan 8.290 nan 0.000 0.457 233 N N 2.322 121.162 118.700 0.233 0.000 2.492 233 N HA 0.246 4.981 4.740 -0.009 0.000 0.260 233 N C -1.164 174.551 175.510 0.342 0.000 1.215 233 N CA -0.263 52.942 53.050 0.258 0.000 0.923 233 N CB 0.637 39.290 38.487 0.276 0.000 1.092 233 N HN 0.407 nan 8.380 nan 0.000 0.448 234 L N 3.712 125.098 121.223 0.272 0.000 2.280 234 L HA 0.325 4.660 4.340 -0.009 0.000 0.287 234 L C -0.846 176.156 176.870 0.220 0.000 1.023 234 L CA -0.828 54.198 54.840 0.311 0.000 0.819 234 L CB 0.271 42.499 42.059 0.281 0.000 1.212 234 L HN 0.434 nan 8.230 nan 0.000 0.420 235 Y N 5.644 126.026 120.300 0.136 0.000 2.717 235 Y HA 0.349 4.895 4.550 -0.008 0.000 0.330 235 Y C 1.444 177.382 175.900 0.063 0.000 1.217 235 Y CA 1.683 59.823 58.100 0.066 0.000 1.506 235 Y CB 0.714 39.179 38.460 0.009 0.000 1.268 235 Y HN 0.934 nan 8.280 nan 0.000 0.561 236 G N 3.507 111.972 108.800 -0.557 0.000 2.234 236 G HA2 -0.264 3.691 3.960 -0.009 0.000 0.235 236 G HA3 -0.264 3.691 3.960 -0.009 0.000 0.235 236 G C 0.745 175.577 174.900 -0.113 0.000 0.997 236 G CA 0.603 45.553 45.100 -0.250 0.000 0.623 236 G HN 0.603 nan 8.290 nan 0.000 0.514 237 Q N -0.880 118.882 119.800 -0.064 0.000 2.652 237 Q HA 0.228 4.563 4.340 -0.009 0.000 0.211 237 Q C 1.986 177.975 176.000 -0.018 0.000 0.858 237 Q CA 0.655 56.456 55.803 -0.002 0.000 0.895 237 Q CB 0.027 28.802 28.738 0.062 0.000 1.194 237 Q HN 0.302 nan 8.270 nan 0.000 0.645 238 E N 0.623 120.825 120.200 0.002 0.000 2.208 238 E HA -0.027 4.317 4.350 -0.009 0.000 0.193 238 E C 0.753 177.327 176.600 -0.043 0.000 0.988 238 E CA 0.895 57.303 56.400 0.013 0.000 0.828 238 E CB 0.303 30.044 29.700 0.069 0.000 0.763 238 E HN 0.263 nan 8.360 nan 0.000 0.478 239 M N -0.798 118.711 119.600 -0.152 0.000 2.732 239 M HA 0.507 4.981 4.480 -0.009 0.000 0.272 239 M C -1.838 174.148 176.300 -0.523 0.000 1.203 239 M CA -0.828 54.342 55.300 -0.216 0.000 0.841 239 M CB 1.939 34.469 32.600 -0.117 0.000 1.685 239 M HN -0.067 nan 8.290 nan 0.000 0.492 240 D N 0.289 120.447 120.400 -0.403 0.000 3.213 240 D HA 0.254 4.889 4.640 -0.009 0.000 0.357 240 D C -0.276 175.957 176.300 -0.111 0.000 1.446 240 D CA -0.253 53.474 54.000 -0.455 0.000 0.893 240 D CB 0.238 40.798 40.800 -0.400 0.000 1.466 240 D HN 0.586 nan 8.370 nan 0.000 0.541 241 E N -0.815 119.375 120.200 -0.016 0.000 2.409 241 E HA 0.021 4.366 4.350 -0.009 0.000 0.198 241 E C 1.478 178.058 176.600 -0.033 0.000 1.024 241 E CA 1.750 58.138 56.400 -0.021 0.000 0.861 241 E CB -0.297 29.394 29.700 -0.015 0.000 0.788 241 E HN 0.591 nan 8.360 nan 0.000 0.521 242 T N -2.038 112.492 114.554 -0.039 0.000 3.081 242 T HA 0.153 4.497 4.350 -0.009 0.000 0.250 242 T C 0.602 175.286 174.700 -0.027 0.000 1.100 242 T CA -0.135 61.950 62.100 -0.026 0.000 1.038 242 T CB 0.232 69.088 68.868 -0.020 0.000 0.962 242 T HN -0.137 nan 8.240 nan 0.000 0.516 243 I N 2.042 122.586 120.570 -0.044 0.000 2.433 243 I HA 0.437 4.602 4.170 -0.009 0.000 0.292 243 I C 0.315 176.415 176.117 -0.028 0.000 1.001 243 I CA -1.116 60.163 61.300 -0.034 0.000 1.119 243 I CB 1.514 39.483 38.000 -0.053 0.000 1.289 243 I HN 0.147 nan 8.210 nan 0.000 0.438 244 S N 7.888 123.583 115.700 -0.009 0.000 2.562 244 S HA 0.247 4.712 4.470 -0.009 0.000 0.281 244 S C -1.240 173.358 174.600 -0.003 0.000 1.333 244 S CA -0.875 57.323 58.200 -0.002 0.000 1.052 244 S CB 0.791 64.003 63.200 0.021 0.000 0.884 244 S HN 0.455 nan 8.310 nan 0.000 0.506 245 P HA -0.084 nan 4.420 nan 0.000 0.219 245 P C 1.337 178.649 177.300 0.020 0.000 1.146 245 P CA 1.035 64.117 63.100 -0.029 0.000 0.808 245 P CB -0.054 31.587 31.700 -0.098 0.000 0.779 246 L N -0.805 120.447 121.223 0.048 0.000 2.201 246 L HA -0.054 4.280 4.340 -0.009 0.000 0.212 246 L C 2.294 179.209 176.870 0.075 0.000 1.105 246 L CA 1.282 56.176 54.840 0.091 0.000 0.775 246 L CB -0.858 41.278 42.059 0.128 0.000 0.913 246 L HN -0.060 nan 8.230 nan 0.000 0.440 247 A N -0.702 122.150 122.820 0.054 0.000 2.337 247 A HA 0.512 4.826 4.320 -0.009 0.000 0.227 247 A C 1.429 179.040 177.584 0.046 0.000 1.259 247 A CA 0.666 52.731 52.037 0.047 0.000 0.870 247 A CB -0.155 18.867 19.000 0.036 0.000 0.927 247 A HN 0.267 nan 8.150 nan 0.000 0.497 248 A N -0.302 122.552 122.820 0.056 0.000 2.594 248 A HA 0.454 4.769 4.320 -0.009 0.000 0.292 248 A C 0.485 178.136 177.584 0.112 0.000 1.026 248 A CA 0.216 52.293 52.037 0.067 0.000 0.983 248 A CB -0.498 18.531 19.000 0.047 0.000 1.233 248 A HN 0.705 nan 8.150 nan 0.000 0.519 249 N N -0.635 118.139 118.700 0.122 0.000 2.740 249 N HA -0.194 4.541 4.740 -0.009 0.000 0.248 249 N C 0.242 175.940 175.510 0.312 0.000 1.062 249 N CA 1.652 54.815 53.050 0.189 0.000 0.704 249 N CB -1.742 36.831 38.487 0.143 0.000 0.968 249 N HN 0.600 nan 8.380 nan 0.000 0.547 250 M N -1.781 117.927 119.600 0.179 0.000 2.306 250 M HA 0.287 4.762 4.480 -0.009 0.000 0.292 250 M C 1.975 178.217 176.300 -0.097 0.000 1.018 250 M CA 0.386 55.693 55.300 0.012 0.000 1.007 250 M CB 0.460 33.018 32.600 -0.070 0.000 1.510 250 M HN 0.294 nan 8.290 nan 0.000 0.537 251 G N 1.642 110.494 108.800 0.088 0.000 2.469 251 G HA2 -0.230 3.725 3.960 -0.009 0.000 0.220 251 G HA3 -0.230 3.725 3.960 -0.009 0.000 0.220 251 G C 1.208 176.173 174.900 0.109 0.000 1.136 251 G CA 0.856 46.028 45.100 0.120 0.000 0.759 251 G HN 0.786 nan 8.290 nan 0.000 0.562 252 W N 1.970 123.289 121.300 0.031 0.000 2.468 252 W HA -0.033 4.623 4.660 -0.008 0.000 0.262 252 W C 1.350 177.845 176.519 -0.040 0.000 1.241 252 W CA 1.612 58.963 57.345 0.010 0.000 1.232 252 W CB -1.280 28.179 29.460 -0.003 0.000 1.124 252 W HN 0.311 nan 8.180 nan 0.000 0.597 253 T N -1.619 112.495 114.554 -0.732 0.000 3.069 253 T HA 0.220 4.565 4.350 -0.009 0.000 0.252 253 T C 0.666 175.013 174.700 -0.588 0.000 1.053 253 T CA -0.260 61.357 62.100 -0.805 0.000 0.964 253 T CB -0.381 67.888 68.868 -0.998 0.000 1.005 253 T HN -0.130 nan 8.240 nan 0.000 0.532 254 I N 2.725 122.985 120.570 -0.516 0.000 2.352 254 I HA 0.444 4.609 4.170 -0.009 0.000 0.290 254 I C 0.608 176.296 176.117 -0.716 0.000 1.036 254 I CA -1.102 59.754 61.300 -0.739 0.000 1.336 254 I CB 0.081 37.521 38.000 -0.934 0.000 1.407 254 I HN 0.264 nan 8.210 nan 0.000 0.497 255 A N 6.938 129.368 122.820 -0.650 0.000 2.910 255 A HA 0.246 4.561 4.320 -0.009 0.000 0.316 255 A C 0.708 178.162 177.584 -0.217 0.000 1.493 255 A CA -0.631 51.186 52.037 -0.366 0.000 1.150 255 A CB -0.407 18.425 19.000 -0.279 0.000 1.159 255 A HN 0.825 nan 8.150 nan 0.000 0.526 256 W N 0.912 122.238 121.300 0.043 0.000 2.338 256 W HA -0.085 4.570 4.660 -0.008 0.000 0.304 256 W C 0.864 177.432 176.519 0.081 0.000 1.212 256 W CA 0.680 58.085 57.345 0.101 0.000 1.264 256 W CB 0.207 29.704 29.460 0.062 0.000 1.142 256 W HN 0.425 nan 8.180 nan 0.000 0.512 257 E N 1.051 121.411 120.200 0.268 0.000 2.175 257 E HA 0.197 4.542 4.350 -0.009 0.000 0.278 257 E C -2.004 174.649 176.600 0.089 0.000 0.969 257 E CA -1.967 54.529 56.400 0.160 0.000 0.796 257 E CB 0.763 30.542 29.700 0.131 0.000 1.104 257 E HN -0.128 nan 8.360 nan 0.000 0.395 258 P HA 0.163 nan 4.420 nan 0.000 0.278 258 P C 0.175 177.545 177.300 0.116 0.000 1.238 258 P CA -0.211 62.941 63.100 0.087 0.000 0.794 258 P CB 1.170 32.907 31.700 0.061 0.000 0.955 259 A N 2.813 125.700 122.820 0.111 0.000 1.972 259 A HA -0.189 4.126 4.320 -0.009 0.000 0.219 259 A C 1.495 179.133 177.584 0.090 0.000 1.169 259 A CA 1.892 53.998 52.037 0.115 0.000 0.635 259 A CB -1.102 17.949 19.000 0.085 0.000 0.810 259 A HN 0.664 nan 8.150 nan 0.000 0.446 260 D N -0.814 119.630 120.400 0.074 0.000 2.363 260 D HA -0.077 4.558 4.640 -0.009 0.000 0.226 260 D C 0.868 177.213 176.300 0.075 0.000 1.020 260 D CA -0.031 54.006 54.000 0.061 0.000 0.892 260 D CB -0.501 40.328 40.800 0.048 0.000 0.900 260 D HN 0.415 nan 8.370 nan 0.000 0.531 261 R N 1.158 121.719 120.500 0.102 0.000 2.308 261 R HA 0.117 4.452 4.340 -0.009 0.000 0.325 261 R C -0.784 175.615 176.300 0.165 0.000 1.161 261 R CA -0.573 55.606 56.100 0.131 0.000 1.022 261 R CB -0.003 30.380 30.300 0.137 0.000 1.091 261 R HN -0.133 nan 8.270 nan 0.000 0.497 262 D N 3.913 124.399 120.400 0.143 0.000 2.372 262 D HA 0.130 4.765 4.640 -0.009 0.000 0.243 262 D C -0.814 175.649 176.300 0.271 0.000 1.121 262 D CA 0.318 54.391 54.000 0.122 0.000 0.898 262 D CB 0.433 41.316 40.800 0.138 0.000 1.202 262 D HN 0.357 nan 8.370 nan 0.000 0.428 263 F N 0.517 120.505 119.950 0.063 0.000 2.668 263 F HA 0.482 5.004 4.527 -0.009 0.000 0.309 263 F C -0.913 174.740 175.800 -0.245 0.000 1.117 263 F CA -1.383 56.530 58.000 -0.146 0.000 0.951 263 F CB 0.354 39.233 39.000 -0.202 0.000 1.323 263 F HN 0.130 nan 8.300 nan 0.000 0.451 264 I N 2.771 123.193 120.570 -0.247 0.000 2.662 264 I HA 0.346 4.511 4.170 -0.009 0.000 0.285 264 I C 1.186 177.296 176.117 -0.011 0.000 1.161 264 I CA 1.429 62.615 61.300 -0.189 0.000 1.415 264 I CB 0.131 37.999 38.000 -0.220 0.000 1.385 264 I HN 1.132 nan 8.210 nan 0.000 0.552 265 G N 5.025 113.774 108.800 -0.085 0.000 2.213 265 G HA2 -0.283 3.672 3.960 -0.009 0.000 0.226 265 G HA3 -0.283 3.672 3.960 -0.009 0.000 0.226 265 G C 1.267 176.058 174.900 -0.182 0.000 0.992 265 G CA 0.350 45.413 45.100 -0.062 0.000 0.632 265 G HN 0.641 nan 8.290 nan 0.000 0.511 266 R N 0.961 121.096 120.500 -0.609 0.000 2.115 266 R HA -0.163 4.172 4.340 -0.009 0.000 0.239 266 R C 2.352 178.492 176.300 -0.266 0.000 1.133 266 R CA 2.554 58.155 56.100 -0.832 0.000 0.935 266 R CB -0.463 29.007 30.300 -1.384 0.000 0.853 266 R HN 0.641 nan 8.270 nan 0.000 0.433 267 E N -0.071 120.012 120.200 -0.194 0.000 2.070 267 E HA -0.234 4.111 4.350 -0.009 0.000 0.197 267 E C 2.032 178.604 176.600 -0.046 0.000 1.004 267 E CA 1.436 57.787 56.400 -0.082 0.000 0.805 267 E CB -0.272 29.395 29.700 -0.056 0.000 0.744 267 E HN 0.525 nan 8.360 nan 0.000 0.451 268 A N 1.135 123.927 122.820 -0.046 0.000 1.883 268 A HA -0.189 4.126 4.320 -0.009 0.000 0.217 268 A C 2.148 179.736 177.584 0.006 0.000 1.186 268 A CA 1.223 53.245 52.037 -0.026 0.000 0.624 268 A CB -0.508 18.482 19.000 -0.018 0.000 0.822 268 A HN 0.115 nan 8.150 nan 0.000 0.444 269 L N -0.066 121.191 121.223 0.056 0.000 2.083 269 L HA -0.137 4.198 4.340 -0.009 0.000 0.209 269 L C 2.349 179.389 176.870 0.285 0.000 1.083 269 L CA 1.985 56.941 54.840 0.193 0.000 0.752 269 L CB -1.149 41.051 42.059 0.235 0.000 0.899 269 L HN 0.504 nan 8.230 nan 0.000 0.433 270 E N -1.187 119.152 120.200 0.232 0.000 2.077 270 E HA -0.192 4.152 4.350 -0.009 0.000 0.193 270 E C 2.238 178.815 176.600 -0.039 0.000 0.989 270 E CA 1.318 57.780 56.400 0.102 0.000 0.800 270 E CB -0.074 29.670 29.700 0.074 0.000 0.746 270 E HN 0.265 nan 8.360 nan 0.000 0.452 271 V N 1.218 121.083 119.914 -0.081 0.000 2.295 271 V HA -0.304 3.811 4.120 -0.009 0.000 0.246 271 V C 2.242 178.139 176.094 -0.329 0.000 1.049 271 V CA 1.928 64.076 62.300 -0.253 0.000 1.024 271 V CB -0.552 31.097 31.823 -0.291 0.000 0.648 271 V HN 0.265 nan 8.190 nan 0.000 0.447 272 Q N -0.439 119.268 119.800 -0.155 0.000 2.112 272 Q HA -0.267 4.068 4.340 -0.009 0.000 0.206 272 Q C 2.505 178.510 176.000 0.009 0.000 0.987 272 Q CA 1.967 57.739 55.803 -0.051 0.000 0.858 272 Q CB -0.334 28.420 28.738 0.026 0.000 0.905 272 Q HN 0.505 nan 8.270 nan 0.000 0.420 273 R N 0.998 121.499 120.500 0.003 0.000 2.083 273 R HA -0.190 4.145 4.340 -0.009 0.000 0.237 273 R C 1.866 178.127 176.300 -0.065 0.000 1.137 273 R CA 1.708 57.766 56.100 -0.071 0.000 0.951 273 R CB -0.021 30.081 30.300 -0.330 0.000 0.851 273 R HN 0.343 nan 8.270 nan 0.000 0.434 274 E N -0.969 119.204 120.200 -0.046 0.000 2.077 274 E HA -0.206 4.139 4.350 -0.009 0.000 0.193 274 E C 1.985 178.685 176.600 0.167 0.000 0.989 274 E CA 1.398 57.825 56.400 0.045 0.000 0.800 274 E CB -0.113 29.636 29.700 0.081 0.000 0.746 274 E HN 0.512 nan 8.360 nan 0.000 0.452 275 H N -0.786 118.271 119.070 -0.021 0.000 2.436 275 H HA 0.172 4.723 4.556 -0.008 0.000 0.294 275 H C 0.915 176.241 175.328 -0.004 0.000 1.048 275 H CA 0.975 57.018 56.048 -0.008 0.000 1.353 275 H CB 0.043 29.808 29.762 0.003 0.000 1.414 275 H HN 0.259 nan 8.280 nan 0.000 0.536 276 G N -0.227 108.650 108.800 0.128 0.000 2.675 276 G HA2 0.055 4.009 3.960 -0.009 0.000 0.686 276 G HA3 0.055 4.009 3.960 -0.009 0.000 0.686 276 G C -0.039 174.907 174.900 0.076 0.000 1.215 276 G CA -0.275 44.869 45.100 0.073 0.000 0.777 276 G HN 0.655 nan 8.290 nan 0.000 0.638 277 T N -1.738 112.851 114.554 0.058 0.000 2.804 277 T HA 0.779 5.124 4.350 -0.009 0.000 0.290 277 T C 0.169 174.895 174.700 0.043 0.000 1.099 277 T CA -0.115 62.018 62.100 0.055 0.000 1.011 277 T CB 1.985 70.888 68.868 0.058 0.000 1.291 277 T HN 0.831 nan 8.240 nan 0.000 0.523 278 E N 0.758 120.984 120.200 0.043 0.000 2.428 278 E HA 0.322 4.667 4.350 -0.009 0.000 0.257 278 E C -0.245 176.377 176.600 0.036 0.000 1.197 278 E CA -0.358 56.065 56.400 0.040 0.000 0.974 278 E CB 0.412 30.140 29.700 0.046 0.000 0.976 278 E HN 0.665 nan 8.360 nan 0.000 0.463 279 K N 0.260 120.677 120.400 0.028 0.000 2.469 279 K HA 0.476 4.790 4.320 -0.009 0.000 0.254 279 K C -1.297 175.316 176.600 0.022 0.000 0.939 279 K CA -0.958 55.343 56.287 0.023 0.000 0.812 279 K CB 1.179 33.681 32.500 0.003 0.000 1.301 279 K HN 0.195 nan 8.250 nan 0.000 0.433 280 L N 3.199 124.441 121.223 0.030 0.000 2.313 280 L HA 0.315 4.649 4.340 -0.009 0.000 0.282 280 L C -0.581 176.293 176.870 0.006 0.000 1.092 280 L CA -0.016 54.843 54.840 0.032 0.000 0.831 280 L CB 1.217 43.307 42.059 0.052 0.000 1.159 280 L HN 0.632 nan 8.230 nan 0.000 0.442 281 V N 2.108 122.025 119.914 0.004 0.000 3.126 281 V HA 0.982 5.097 4.120 -0.009 0.000 0.314 281 V C 0.205 176.304 176.094 0.009 0.000 1.138 281 V CA -0.365 61.919 62.300 -0.028 0.000 1.034 281 V CB 1.298 33.089 31.823 -0.054 0.000 1.075 281 V HN 0.798 nan 8.190 nan 0.000 0.442 282 G N 0.906 109.684 108.800 -0.037 0.000 2.425 282 G HA2 0.673 4.628 3.960 -0.009 0.000 0.302 282 G HA3 0.673 4.628 3.960 -0.009 0.000 0.302 282 G C -1.002 174.009 174.900 0.185 0.000 1.159 282 G CA -0.810 44.358 45.100 0.114 0.000 0.865 282 G HN 0.852 nan 8.290 nan 0.000 0.515 283 L N 0.726 122.130 121.223 0.300 0.000 2.381 283 L HA 0.582 4.917 4.340 -0.009 0.000 0.268 283 L C -0.710 176.262 176.870 0.171 0.000 0.997 283 L CA -1.161 53.778 54.840 0.164 0.000 0.818 283 L CB 2.446 44.561 42.059 0.093 0.000 1.310 283 L HN 0.185 nan 8.230 nan 0.000 0.416 284 V N 2.917 122.890 119.914 0.098 0.000 2.487 284 V HA 0.464 4.579 4.120 -0.009 0.000 0.298 284 V C -0.309 175.765 176.094 -0.033 0.000 1.028 284 V CA -0.360 61.959 62.300 0.032 0.000 0.860 284 V CB 1.981 33.838 31.823 0.056 0.000 0.991 284 V HN 0.770 nan 8.190 nan 0.000 0.427 285 M N 4.137 123.711 119.600 -0.044 0.000 2.078 285 M HA 0.284 4.759 4.480 -0.009 0.000 0.320 285 M C 1.077 177.323 176.300 -0.091 0.000 0.969 285 M CA -0.408 54.861 55.300 -0.052 0.000 0.929 285 M CB 1.808 34.407 32.600 -0.001 0.000 1.504 285 M HN 0.908 nan 8.290 nan 0.000 0.419 286 T N 0.100 114.520 114.554 -0.222 0.000 3.014 286 T HA 0.053 4.398 4.350 -0.009 0.000 0.263 286 T C 0.693 175.379 174.700 -0.024 0.000 1.078 286 T CA 0.264 62.174 62.100 -0.317 0.000 1.135 286 T CB -0.134 68.391 68.868 -0.571 0.000 0.895 286 T HN 0.715 nan 8.240 nan 0.000 0.480 287 E N 2.006 122.197 120.200 -0.015 0.000 2.392 287 E HA 0.170 4.515 4.350 -0.009 0.000 0.259 287 E C -0.428 176.209 176.600 0.062 0.000 1.108 287 E CA -0.646 55.770 56.400 0.027 0.000 0.916 287 E CB 0.683 30.389 29.700 0.009 0.000 0.989 287 E HN -0.004 nan 8.360 nan 0.000 0.432 288 K N 0.330 120.766 120.400 0.059 0.000 2.336 288 K HA 0.400 4.715 4.320 -0.009 0.000 0.262 288 K C 0.536 177.163 176.600 0.045 0.000 0.992 288 K CA 0.731 57.052 56.287 0.056 0.000 0.927 288 K CB 0.064 32.581 32.500 0.029 0.000 0.956 288 K HN 0.886 nan 8.250 nan 0.000 0.495 289 G N -0.988 107.837 108.800 0.042 0.000 2.348 289 G HA2 -0.026 3.929 3.960 -0.009 0.000 0.606 289 G HA3 -0.026 3.929 3.960 -0.009 0.000 0.606 289 G C -1.419 173.510 174.900 0.048 0.000 1.466 289 G CA -0.981 44.140 45.100 0.035 0.000 0.950 289 G HN 0.265 nan 8.290 nan 0.000 0.657 290 V N 2.212 122.147 119.914 0.035 0.000 2.348 290 V HA 0.396 4.511 4.120 -0.009 0.000 0.270 290 V C 1.031 177.149 176.094 0.039 0.000 1.037 290 V CA -0.546 61.779 62.300 0.041 0.000 0.872 290 V CB 1.122 32.962 31.823 0.027 0.000 1.002 290 V HN 0.617 nan 8.190 nan 0.000 0.464 291 L N 6.434 127.683 121.223 0.043 0.000 2.407 291 L HA 0.407 4.742 4.340 -0.009 0.000 0.282 291 L C 0.553 177.441 176.870 0.030 0.000 1.110 291 L CA 0.361 55.220 54.840 0.031 0.000 0.863 291 L CB 0.116 42.186 42.059 0.018 0.000 1.207 291 L HN 0.640 nan 8.230 nan 0.000 0.454 292 R N 2.672 123.191 120.500 0.032 0.000 2.832 292 R HA 0.342 4.677 4.340 -0.009 0.000 0.271 292 R C -0.460 175.861 176.300 0.036 0.000 0.996 292 R CA -0.904 55.217 56.100 0.034 0.000 0.977 292 R CB 1.422 31.742 30.300 0.033 0.000 1.168 292 R HN 0.641 nan 8.270 nan 0.000 0.482 293 N N 1.792 120.516 118.700 0.040 0.000 2.416 293 N HA -0.017 4.718 4.740 -0.009 0.000 0.246 293 N C -0.608 174.925 175.510 0.038 0.000 1.260 293 N CA 0.099 53.175 53.050 0.042 0.000 0.897 293 N CB 0.269 38.784 38.487 0.047 0.000 1.110 293 N HN 0.851 nan 8.380 nan 0.000 0.439 294 E N -3.276 116.946 120.200 0.037 0.000 4.155 294 E HA -0.209 4.136 4.350 -0.009 0.000 0.367 294 E C -0.706 175.914 176.600 0.034 0.000 0.631 294 E CA 0.329 56.749 56.400 0.034 0.000 1.351 294 E CB -1.036 28.683 29.700 0.031 0.000 1.759 294 E HN 0.319 nan 8.360 nan 0.000 0.401 295 L N 2.121 123.365 121.223 0.036 0.000 2.525 295 L HA 0.131 4.466 4.340 -0.009 0.000 0.278 295 L C -1.877 175.018 176.870 0.041 0.000 1.218 295 L CA -0.895 53.966 54.840 0.036 0.000 0.878 295 L CB -0.313 41.768 42.059 0.036 0.000 1.127 295 L HN -0.151 nan 8.230 nan 0.000 0.492 296 P HA 0.169 nan 4.420 nan 0.000 0.271 296 P C -1.075 176.259 177.300 0.057 0.000 1.218 296 P CA -0.207 62.920 63.100 0.045 0.000 0.780 296 P CB 0.742 32.464 31.700 0.035 0.000 0.901 297 V N 4.457 124.417 119.914 0.076 0.000 2.487 297 V HA 0.483 4.598 4.120 -0.009 0.000 0.298 297 V C 0.309 176.481 176.094 0.130 0.000 1.028 297 V CA -0.581 61.780 62.300 0.102 0.000 0.860 297 V CB 1.532 33.427 31.823 0.119 0.000 0.991 297 V HN 0.463 nan 8.190 nan 0.000 0.427 298 R N 4.269 124.847 120.500 0.130 0.000 2.670 298 R HA 0.828 5.162 4.340 -0.009 0.000 0.289 298 R C -1.286 175.145 176.300 0.218 0.000 0.965 298 R CA -0.541 55.630 56.100 0.118 0.000 0.899 298 R CB 2.587 32.912 30.300 0.041 0.000 1.173 298 R HN 0.733 nan 8.270 nan 0.000 0.456 299 F N -2.013 117.975 119.950 0.064 0.000 2.668 299 F HA 0.560 5.081 4.527 -0.009 0.000 0.309 299 F C -1.295 174.555 175.800 0.085 0.000 1.117 299 F CA -0.851 57.189 58.000 0.066 0.000 0.951 299 F CB 2.006 41.047 39.000 0.068 0.000 1.323 299 F HN 0.201 nan 8.300 nan 0.000 0.451 300 T N 2.227 116.881 114.554 0.168 0.000 2.797 300 T HA 0.412 4.757 4.350 -0.009 0.000 0.279 300 T C -0.788 174.063 174.700 0.252 0.000 0.991 300 T CA -0.510 61.618 62.100 0.047 0.000 0.979 300 T CB 1.216 70.104 68.868 0.033 0.000 0.943 300 T HN 0.766 nan 8.240 nan 0.000 0.444 301 D N 1.961 122.489 120.400 0.213 0.000 2.478 301 D HA 0.456 5.091 4.640 -0.009 0.000 0.269 301 D C 1.557 177.961 176.300 0.174 0.000 1.232 301 D CA -0.652 53.547 54.000 0.331 0.000 1.059 301 D CB 0.154 41.210 40.800 0.427 0.000 1.104 301 D HN 0.405 nan 8.370 nan 0.000 0.566 302 A N -0.759 122.149 122.820 0.147 0.000 1.978 302 A HA -0.230 4.085 4.320 -0.009 0.000 0.220 302 A C 1.879 179.501 177.584 0.063 0.000 1.170 302 A CA 1.649 53.738 52.037 0.087 0.000 0.636 302 A CB -0.814 18.227 19.000 0.068 0.000 0.810 302 A HN 0.565 nan 8.150 nan 0.000 0.448 303 Q N -1.754 118.086 119.800 0.066 0.000 2.320 303 Q HA 0.383 4.718 4.340 -0.009 0.000 0.201 303 Q C 1.077 177.086 176.000 0.015 0.000 0.910 303 Q CA 0.653 56.478 55.803 0.037 0.000 0.946 303 Q CB 0.418 29.178 28.738 0.036 0.000 1.062 303 Q HN 0.856 nan 8.270 nan 0.000 0.503 304 G N 0.121 108.929 108.800 0.014 0.000 2.176 304 G HA2 -0.225 3.730 3.960 -0.009 0.000 0.232 304 G HA3 -0.225 3.730 3.960 -0.009 0.000 0.232 304 G C -0.224 174.637 174.900 -0.064 0.000 0.986 304 G CA -0.410 44.681 45.100 -0.015 0.000 0.643 304 G HN 0.271 nan 8.290 nan 0.000 0.522 305 N N 1.267 119.913 118.700 -0.092 0.000 2.442 305 N HA 0.326 5.061 4.740 -0.009 0.000 0.265 305 N C 0.323 175.576 175.510 -0.428 0.000 1.138 305 N CA 0.144 53.051 53.050 -0.239 0.000 0.956 305 N CB 1.125 39.471 38.487 -0.235 0.000 1.067 305 N HN 0.678 nan 8.380 nan 0.000 0.474 306 Q N 1.929 121.474 119.800 -0.425 0.000 2.340 306 Q HA 0.134 4.469 4.340 -0.009 0.000 0.249 306 Q C -0.747 174.805 176.000 -0.748 0.000 0.957 306 Q CA -0.040 55.490 55.803 -0.454 0.000 0.882 306 Q CB 0.544 29.135 28.738 -0.246 0.000 1.235 306 Q HN 0.551 nan 8.270 nan 0.000 0.439 307 H N 1.743 120.469 119.070 -0.573 0.000 2.928 307 H HA 0.367 4.918 4.556 -0.009 0.000 0.371 307 H C -1.293 173.825 175.328 -0.350 0.000 1.186 307 H CA -0.721 55.002 56.048 -0.541 0.000 1.134 307 H CB 2.009 31.257 29.762 -0.856 0.000 1.824 307 H HN 0.694 nan 8.280 nan 0.000 0.554 308 E N 0.694 120.891 120.200 -0.004 0.000 2.256 308 E HA 0.540 4.885 4.350 -0.009 0.000 0.268 308 E C -0.940 175.719 176.600 0.098 0.000 0.877 308 E CA -0.760 55.665 56.400 0.041 0.000 0.757 308 E CB 2.013 31.723 29.700 0.016 0.000 1.183 308 E HN 0.816 nan 8.360 nan 0.000 0.418 309 G N 3.163 112.037 108.800 0.123 0.000 3.222 309 G HA2 0.727 4.682 3.960 -0.009 0.000 0.263 309 G HA3 0.727 4.682 3.960 -0.009 0.000 0.263 309 G C -1.317 173.636 174.900 0.088 0.000 1.312 309 G CA -0.667 44.506 45.100 0.120 0.000 0.934 309 G HN 0.567 nan 8.290 nan 0.000 0.577 310 I N -0.603 120.015 120.570 0.079 0.000 2.775 310 I HA 0.420 4.585 4.170 -0.009 0.000 0.295 310 I C -1.013 175.140 176.117 0.060 0.000 1.287 310 I CA -1.036 60.301 61.300 0.062 0.000 1.029 310 I CB 2.157 40.186 38.000 0.048 0.000 1.282 310 I HN 0.393 nan 8.210 nan 0.000 0.426 311 I N 5.852 126.456 120.570 0.056 0.000 2.533 311 I HA 0.048 4.213 4.170 -0.009 0.000 0.284 311 I C 1.435 177.582 176.117 0.050 0.000 1.109 311 I CA 0.379 61.712 61.300 0.055 0.000 1.412 311 I CB 1.441 39.471 38.000 0.049 0.000 1.396 311 I HN 0.739 nan 8.210 nan 0.000 0.543 312 T N 0.667 115.254 114.554 0.054 0.000 2.983 312 T HA 0.132 4.477 4.350 -0.009 0.000 0.250 312 T C 0.687 175.420 174.700 0.055 0.000 1.037 312 T CA 0.105 62.234 62.100 0.049 0.000 1.142 312 T CB 0.248 69.145 68.868 0.048 0.000 0.876 312 T HN 0.481 nan 8.240 nan 0.000 0.455 313 S N -0.511 115.226 115.700 0.062 0.000 2.546 313 S HA 0.734 5.198 4.470 -0.009 0.000 0.274 313 S C -0.448 174.174 174.600 0.037 0.000 1.121 313 S CA -0.725 57.509 58.200 0.056 0.000 0.887 313 S CB 2.083 65.323 63.200 0.066 0.000 1.094 313 S HN 0.821 nan 8.310 nan 0.000 0.474 314 G N 0.097 108.911 108.800 0.023 0.000 2.619 314 G HA2 0.766 4.721 3.960 -0.009 0.000 0.296 314 G HA3 0.766 4.721 3.960 -0.009 0.000 0.296 314 G C -1.270 173.623 174.900 -0.012 0.000 1.334 314 G CA -0.555 44.542 45.100 -0.005 0.000 0.934 314 G HN 0.694 nan 8.290 nan 0.000 0.476 315 T N -0.561 113.966 114.554 -0.045 0.000 2.830 315 T HA 0.462 4.807 4.350 -0.009 0.000 0.322 315 T C -1.895 172.796 174.700 -0.015 0.000 1.501 315 T CA -0.526 61.562 62.100 -0.021 0.000 1.036 315 T CB 1.206 70.045 68.868 -0.048 0.000 1.379 315 T HN 0.593 nan 8.240 nan 0.000 0.493 316 F N 3.177 123.073 119.950 -0.090 0.000 2.445 316 F HA 0.567 5.089 4.527 -0.009 0.000 0.359 316 F C 0.614 176.322 175.800 -0.153 0.000 1.101 316 F CA -0.169 57.769 58.000 -0.103 0.000 1.177 316 F CB 0.880 39.828 39.000 -0.086 0.000 1.110 316 F HN 0.363 nan 8.300 nan 0.000 0.522 317 S N 8.363 123.553 115.700 -0.851 0.000 2.400 317 S HA 0.321 4.785 4.470 -0.009 0.000 0.295 317 S C -1.728 172.387 174.600 -0.807 0.000 1.113 317 S CA -1.437 56.368 58.200 -0.658 0.000 1.064 317 S CB 0.782 63.691 63.200 -0.484 0.000 0.990 317 S HN 0.522 nan 8.310 nan 0.000 0.502 318 P HA -0.041 nan 4.420 nan 0.000 0.218 318 P C 1.345 178.556 177.300 -0.148 0.000 1.149 318 P CA 1.030 63.971 63.100 -0.265 0.000 0.817 318 P CB 0.039 31.541 31.700 -0.329 0.000 0.785 319 T N -0.472 114.043 114.554 -0.065 0.000 2.777 319 T HA -0.056 4.289 4.350 -0.009 0.000 0.266 319 T C 1.635 176.278 174.700 -0.094 0.000 1.040 319 T CA 1.071 63.179 62.100 0.013 0.000 1.141 319 T CB -0.666 68.253 68.868 0.086 0.000 0.868 319 T HN 0.085 nan 8.240 nan 0.000 0.444 320 L N -0.108 121.001 121.223 -0.189 0.000 2.307 320 L HA 0.239 4.574 4.340 -0.009 0.000 0.211 320 L C 2.209 178.803 176.870 -0.460 0.000 1.099 320 L CA 0.743 55.455 54.840 -0.213 0.000 0.816 320 L CB -0.604 41.388 42.059 -0.111 0.000 0.952 320 L HN 0.537 nan 8.230 nan 0.000 0.455 321 G N -0.830 107.642 108.800 -0.547 0.000 2.159 321 G HA2 -0.288 3.667 3.960 -0.009 0.000 0.256 321 G HA3 -0.288 3.667 3.960 -0.009 0.000 0.256 321 G C -0.175 174.253 174.900 -0.787 0.000 0.977 321 G CA 0.000 44.729 45.100 -0.619 0.000 0.652 321 G HN 0.253 nan 8.290 nan 0.000 0.531 322 Y N 0.224 120.259 120.300 -0.442 0.000 2.633 322 Y HA 0.755 5.300 4.550 -0.009 0.000 0.339 322 Y C 0.761 176.387 175.900 -0.457 0.000 1.045 322 Y CA -1.141 56.785 58.100 -0.290 0.000 1.098 322 Y CB 1.292 39.668 38.460 -0.141 0.000 1.296 322 Y HN 0.071 nan 8.280 nan 0.000 0.494 323 S N 2.259 117.981 115.700 0.037 0.000 2.576 323 S HA 0.623 5.087 4.470 -0.009 0.000 0.276 323 S C -0.373 174.149 174.600 -0.129 0.000 1.339 323 S CA -0.433 57.751 58.200 -0.026 0.000 1.039 323 S CB -0.234 63.023 63.200 0.095 0.000 0.902 323 S HN 0.500 nan 8.310 nan 0.000 0.516 324 I N -1.001 119.423 120.570 -0.243 0.000 3.074 324 I HA 1.002 5.166 4.170 -0.009 0.000 0.310 324 I C -0.799 175.139 176.117 -0.298 0.000 1.153 324 I CA -1.296 59.754 61.300 -0.416 0.000 0.993 324 I CB 2.099 39.476 38.000 -1.038 0.000 1.237 324 I HN 0.630 nan 8.210 nan 0.000 0.443 325 A N 3.927 126.629 122.820 -0.196 0.000 2.604 325 A HA 0.780 5.095 4.320 -0.009 0.000 0.295 325 A C -1.576 176.109 177.584 0.170 0.000 1.067 325 A CA -0.646 51.384 52.037 -0.011 0.000 0.683 325 A CB 1.630 20.644 19.000 0.023 0.000 1.281 325 A HN 0.751 nan 8.150 nan 0.000 0.407 326 L N 0.807 122.124 121.223 0.156 0.000 2.334 326 L HA 0.809 5.143 4.340 -0.009 0.000 0.275 326 L C 0.386 177.321 176.870 0.109 0.000 1.036 326 L CA -0.447 54.499 54.840 0.178 0.000 0.807 326 L CB 1.865 44.017 42.059 0.156 0.000 1.231 326 L HN 0.976 nan 8.230 nan 0.000 0.438 327 A N 2.818 125.694 122.820 0.093 0.000 2.488 327 A HA 0.614 4.929 4.320 -0.009 0.000 0.298 327 A C -1.096 176.524 177.584 0.060 0.000 1.044 327 A CA -0.666 51.414 52.037 0.073 0.000 0.693 327 A CB 1.696 20.740 19.000 0.074 0.000 1.272 327 A HN 0.747 nan 8.150 nan 0.000 0.402 328 R N 1.329 121.864 120.500 0.058 0.000 2.265 328 R HA 0.676 5.011 4.340 -0.009 0.000 0.319 328 R C -0.875 175.468 176.300 0.071 0.000 1.006 328 R CA -0.212 55.920 56.100 0.054 0.000 0.880 328 R CB 1.012 31.340 30.300 0.045 0.000 1.077 328 R HN 1.146 nan 8.270 nan 0.000 0.454 329 V N 1.512 121.470 119.914 0.073 0.000 3.049 329 V HA 0.616 4.731 4.120 -0.009 0.000 0.309 329 V C -2.834 173.332 176.094 0.118 0.000 1.148 329 V CA -2.871 59.506 62.300 0.128 0.000 0.990 329 V CB 1.942 33.843 31.823 0.131 0.000 1.039 329 V HN 0.687 nan 8.190 nan 0.000 0.430 330 P HA 0.188 nan 4.420 nan 0.000 0.268 330 P C -0.301 177.044 177.300 0.075 0.000 1.208 330 P CA 0.292 63.449 63.100 0.095 0.000 0.777 330 P CB 0.347 32.058 31.700 0.019 0.000 0.875 331 E N 0.727 120.924 120.200 -0.005 0.000 2.422 331 E HA 0.314 4.659 4.350 -0.009 0.000 0.260 331 E C 1.261 177.850 176.600 -0.018 0.000 1.108 331 E CA 1.122 57.504 56.400 -0.030 0.000 0.943 331 E CB -0.213 29.474 29.700 -0.021 0.000 0.961 331 E HN 0.719 nan 8.360 nan 0.000 0.443 332 G N 1.156 109.919 108.800 -0.060 0.000 2.176 332 G HA2 -0.270 3.685 3.960 -0.009 0.000 0.232 332 G HA3 -0.270 3.685 3.960 -0.009 0.000 0.232 332 G C 0.207 175.003 174.900 -0.173 0.000 0.986 332 G CA -0.249 44.854 45.100 0.005 0.000 0.643 332 G HN 0.500 nan 8.290 nan 0.000 0.522 333 I N 1.637 121.774 120.570 -0.721 0.000 2.692 333 I HA 0.475 4.639 4.170 -0.009 0.000 0.284 333 I C 1.393 177.233 176.117 -0.462 0.000 1.159 333 I CA 0.850 61.416 61.300 -1.222 0.000 1.423 333 I CB 0.663 37.966 38.000 -1.163 0.000 1.380 333 I HN 0.186 nan 8.210 nan 0.000 0.580 334 G N 4.715 113.327 108.800 -0.313 0.000 2.773 334 G HA2 0.199 4.154 3.960 -0.009 0.000 0.186 334 G HA3 0.199 4.154 3.960 -0.009 0.000 0.186 334 G C 0.358 175.183 174.900 -0.125 0.000 1.411 334 G CA -0.184 44.836 45.100 -0.134 0.000 1.054 334 G HN 0.665 nan 8.290 nan 0.000 0.579 335 E N -0.291 119.869 120.200 -0.066 0.000 2.474 335 E HA 0.074 4.419 4.350 -0.009 0.000 0.194 335 E C 0.841 177.419 176.600 -0.036 0.000 1.041 335 E CA 0.657 57.026 56.400 -0.052 0.000 0.874 335 E CB 0.360 30.039 29.700 -0.035 0.000 0.914 335 E HN 0.440 nan 8.360 nan 0.000 0.498 336 T N -1.894 112.646 114.554 -0.022 0.000 2.883 336 T HA 0.799 5.143 4.350 -0.009 0.000 0.296 336 T C -0.507 174.213 174.700 0.032 0.000 1.117 336 T CA -0.468 61.634 62.100 0.003 0.000 1.006 336 T CB 2.629 71.505 68.868 0.013 0.000 1.191 336 T HN 0.056 nan 8.240 nan 0.000 0.508 337 A N 0.724 123.575 122.820 0.053 0.000 2.493 337 A HA 0.830 5.144 4.320 -0.009 0.000 0.300 337 A C -1.679 175.953 177.584 0.080 0.000 1.152 337 A CA -0.689 51.410 52.037 0.104 0.000 0.643 337 A CB 0.659 19.723 19.000 0.107 0.000 1.316 337 A HN 1.837 nan 8.150 nan 0.000 0.469 338 I N -1.854 118.770 120.570 0.091 0.000 2.828 338 I HA 0.849 5.013 4.170 -0.009 0.000 0.302 338 I C -0.548 175.607 176.117 0.063 0.000 1.101 338 I CA -1.022 60.315 61.300 0.061 0.000 1.031 338 I CB 1.928 39.957 38.000 0.049 0.000 1.231 338 I HN 1.151 nan 8.210 nan 0.000 0.427 339 V N 4.224 124.166 119.914 0.047 0.000 2.555 339 V HA 0.514 4.628 4.120 -0.009 0.000 0.302 339 V C -0.583 175.532 176.094 0.035 0.000 1.038 339 V CA -0.326 62.001 62.300 0.045 0.000 0.887 339 V CB 1.606 33.455 31.823 0.044 0.000 0.991 339 V HN 1.047 nan 8.190 nan 0.000 0.434 340 Q N 5.176 124.996 119.800 0.034 0.000 2.314 340 Q HA 0.477 4.812 4.340 -0.009 0.000 0.257 340 Q C -1.195 174.820 176.000 0.024 0.000 0.975 340 Q CA -0.292 55.527 55.803 0.026 0.000 0.933 340 Q CB 0.883 29.636 28.738 0.024 0.000 1.195 340 Q HN 0.856 nan 8.270 nan 0.000 0.426 341 I N 5.499 126.082 120.570 0.021 0.000 2.382 341 I HA 0.266 4.431 4.170 -0.009 0.000 0.285 341 I C 0.746 176.872 176.117 0.016 0.000 1.007 341 I CA -0.517 60.795 61.300 0.019 0.000 1.142 341 I CB 1.106 39.118 38.000 0.020 0.000 1.289 341 I HN 0.871 nan 8.210 nan 0.000 0.453 342 R N 3.527 124.036 120.500 0.015 0.000 3.641 342 R HA -0.377 3.958 4.340 -0.009 0.000 0.527 342 R C 1.254 177.560 176.300 0.011 0.000 0.241 342 R CA 2.743 58.850 56.100 0.012 0.000 1.639 342 R CB -0.830 29.477 30.300 0.010 0.000 0.890 342 R HN 0.727 nan 8.270 nan 0.000 0.608 343 N N 0.748 119.454 118.700 0.009 0.000 2.244 343 N HA -0.066 4.669 4.740 -0.009 0.000 0.183 343 N C 0.176 175.692 175.510 0.009 0.000 1.016 343 N CA 1.151 54.206 53.050 0.008 0.000 0.866 343 N CB -0.066 38.425 38.487 0.007 0.000 0.980 343 N HN 0.220 nan 8.380 nan 0.000 0.430 344 R N 1.229 121.735 120.500 0.011 0.000 2.368 344 R HA 0.232 4.567 4.340 -0.009 0.000 0.302 344 R C -0.545 175.763 176.300 0.014 0.000 1.002 344 R CA -0.346 55.761 56.100 0.011 0.000 0.929 344 R CB 1.079 31.386 30.300 0.011 0.000 1.073 344 R HN 0.224 nan 8.270 nan 0.000 0.464 345 E N 3.696 123.904 120.200 0.014 0.000 2.052 345 E HA 0.133 4.478 4.350 -0.009 0.000 0.283 345 E C -0.272 176.338 176.600 0.018 0.000 1.071 345 E CA -0.239 56.172 56.400 0.018 0.000 0.851 345 E CB 0.908 30.618 29.700 0.017 0.000 1.066 345 E HN 0.138 nan 8.360 nan 0.000 0.396 346 M N 4.508 124.120 119.600 0.021 0.000 2.084 346 M HA 0.317 4.792 4.480 -0.009 0.000 0.351 346 M C -2.415 173.896 176.300 0.018 0.000 1.240 346 M CA -2.959 52.352 55.300 0.017 0.000 1.083 346 M CB 0.233 32.844 32.600 0.019 0.000 1.593 346 M HN 0.042 nan 8.290 nan 0.000 0.463 347 P HA 0.373 nan 4.420 nan 0.000 0.275 347 P C -0.748 176.552 177.300 0.000 0.000 1.228 347 P CA -0.443 62.663 63.100 0.010 0.000 0.786 347 P CB 0.812 32.513 31.700 0.002 0.000 0.927 348 V N -0.961 118.955 119.914 0.004 0.000 3.120 348 V HA 0.571 4.686 4.120 -0.009 0.000 0.303 348 V C -0.850 175.242 176.094 -0.003 0.000 1.238 348 V CA -1.240 61.058 62.300 -0.004 0.000 1.008 348 V CB 2.076 33.908 31.823 0.015 0.000 1.064 348 V HN 0.370 nan 8.190 nan 0.000 0.434 349 K N 1.763 122.156 120.400 -0.012 0.000 2.143 349 K HA 0.754 5.069 4.320 -0.009 0.000 0.272 349 K C -1.054 175.551 176.600 0.009 0.000 1.001 349 K CA -0.557 55.725 56.287 -0.009 0.000 0.915 349 K CB 1.812 34.300 32.500 -0.020 0.000 1.047 349 K HN 0.735 nan 8.250 nan 0.000 0.458 350 V N 3.574 123.481 119.914 -0.012 0.000 2.427 350 V HA 0.387 4.502 4.120 -0.009 0.000 0.286 350 V C 0.086 176.158 176.094 -0.038 0.000 1.034 350 V CA -0.454 61.831 62.300 -0.025 0.000 0.893 350 V CB 1.240 33.018 31.823 -0.076 0.000 0.982 350 V HN 1.084 nan 8.190 nan 0.000 0.452 351 T N 1.619 116.146 114.554 -0.044 0.000 2.812 351 T HA 0.574 4.918 4.350 -0.009 0.000 0.294 351 T C -0.607 174.002 174.700 -0.151 0.000 1.159 351 T CA -1.188 60.859 62.100 -0.088 0.000 1.008 351 T CB 1.551 70.376 68.868 -0.072 0.000 1.289 351 T HN 0.480 nan 8.240 nan 0.000 0.514 352 K N 1.698 121.984 120.400 -0.190 0.000 2.440 352 K HA 0.240 4.555 4.320 -0.009 0.000 0.270 352 K C -2.056 174.327 176.600 -0.362 0.000 0.980 352 K CA -1.421 54.732 56.287 -0.224 0.000 0.953 352 K CB -0.031 32.342 32.500 -0.211 0.000 0.925 352 K HN 0.428 nan 8.250 nan 0.000 0.497 353 P HA -0.021 nan 4.420 nan 0.000 0.246 353 P C -0.922 176.106 177.300 -0.453 0.000 1.675 353 P CA 0.363 63.273 63.100 -0.317 0.000 0.908 353 P CB 0.025 31.655 31.700 -0.117 0.000 1.890 354 V N 0.461 119.902 119.914 -0.788 0.000 2.882 354 V HA 0.328 4.443 4.120 -0.009 0.000 0.295 354 V C -0.562 175.097 176.094 -0.726 0.000 1.273 354 V CA -0.512 61.420 62.300 -0.614 0.000 0.949 354 V CB 1.411 33.051 31.823 -0.305 0.000 1.071 354 V HN -0.057 nan 8.190 nan 0.000 0.432 355 F N 4.707 124.628 119.950 -0.049 0.000 2.667 355 F HA 0.541 5.063 4.527 -0.009 0.000 0.288 355 F C 0.460 176.237 175.800 -0.039 0.000 1.086 355 F CA 0.057 58.033 58.000 -0.040 0.000 1.297 355 F CB 0.807 39.785 39.000 -0.037 0.000 1.059 355 F HN 0.321 nan 8.300 nan 0.000 0.624 356 V N 0.031 120.024 119.914 0.132 0.000 3.130 356 V HA 0.634 4.749 4.120 -0.009 0.000 0.310 356 V C -0.970 175.129 176.094 0.008 0.000 1.158 356 V CA -1.029 61.307 62.300 0.061 0.000 1.029 356 V CB 2.798 34.662 31.823 0.068 0.000 1.057 356 V HN 0.092 nan 8.190 nan 0.000 0.436 357 R N 1.856 122.351 120.500 -0.009 0.000 2.792 357 R HA 0.313 4.648 4.340 -0.009 0.000 0.285 357 R C -0.936 175.348 176.300 -0.026 0.000 1.207 357 R CA -0.538 55.546 56.100 -0.027 0.000 1.091 357 R CB 0.805 31.079 30.300 -0.043 0.000 1.263 357 R HN 0.967 nan 8.270 nan 0.000 0.403 358 N N 2.500 121.183 118.700 -0.029 0.000 2.608 358 N HA -0.230 4.504 4.740 -0.009 0.000 0.273 358 N C 0.728 176.217 175.510 -0.035 0.000 1.133 358 N CA 1.130 54.159 53.050 -0.034 0.000 0.726 358 N CB -0.436 38.032 38.487 -0.031 0.000 0.890 358 N HN 1.077 nan 8.380 nan 0.000 0.548 359 G N -0.394 108.381 108.800 -0.041 0.000 2.270 359 G HA2 -0.403 3.551 3.960 -0.009 0.000 0.268 359 G HA3 -0.403 3.551 3.960 -0.009 0.000 0.268 359 G C 0.101 174.990 174.900 -0.018 0.000 0.982 359 G CA 1.115 46.191 45.100 -0.041 0.000 0.628 359 G HN 0.537 nan 8.290 nan 0.000 0.544 360 K N 0.538 120.930 120.400 -0.012 0.000 2.397 360 K HA 0.673 4.988 4.320 -0.009 0.000 0.253 360 K C 0.501 177.105 176.600 0.005 0.000 0.932 360 K CA -0.213 56.071 56.287 -0.005 0.000 0.795 360 K CB 1.910 34.403 32.500 -0.012 0.000 1.159 360 K HN 0.537 nan 8.250 nan 0.000 0.424 361 A N 2.460 125.288 122.820 0.014 0.000 2.587 361 A HA 0.109 4.424 4.320 -0.009 0.000 0.233 361 A C 0.324 177.915 177.584 0.012 0.000 1.049 361 A CA 0.023 52.076 52.037 0.028 0.000 0.754 361 A CB 0.094 19.114 19.000 0.034 0.000 0.977 361 A HN 0.436 nan 8.150 nan 0.000 0.509 362 V N 0.000 119.919 119.914 0.009 0.000 2.409 362 V HA 0.000 4.115 4.120 -0.009 0.000 0.244 362 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 362 V CB 0.000 31.787 31.823 -0.061 0.000 1.184 362 V HN 0.000 nan 8.190 nan 0.000 0.556