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 9api_1_A DATA FIRST_RESID 20 DATA SEQUENCE HPTFNKITPN LAEFAFSLYR QLAHQSNSTN IFFSPVSIAT AFAMLSLGTK DATA SEQUENCE ADTHDEILEG LNFNLTEIPE AQIHEGFQEL LRTLNQPDSQ LQLTTGNGLF DATA SEQUENCE LSEGLKLVDK FLEDVKKLYH SEAFTVNFGD TEEAKKQIND YVEKGTQGKI DATA SEQUENCE VDLVKELDRD TVFALVNYIF FKGKWERPFE VKDTEEEDFH VDQVTTVKVP DATA SEQUENCE MMKRLGMFNI QHCKKLSSWV LLMKYLGNAT AIFFLPDEGK LQHLENELTH DATA SEQUENCE DIITKFLENE DRRSASLHLP KLSITGTYDL KSVLGQLGIT KVFSNGADLS DATA SEQUENCE GVTEEAPLKL SKAVHKAVLT IDEKGTEAAG AMFLEAIPM 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 20 H HA 0.000 nan 4.556 nan 0.000 0.296 20 H C 0.000 175.237 175.328 -0.151 0.000 0.993 20 H CA 0.000 55.995 56.048 -0.088 0.000 1.023 20 H CB 0.000 29.722 29.762 -0.066 0.000 1.292 21 P HA 0.271 nan 4.420 nan 0.000 0.276 21 P C 0.384 177.410 177.300 -0.458 0.000 1.244 21 P CA 0.338 63.258 63.100 -0.299 0.000 0.801 21 P CB 1.494 32.829 31.700 -0.609 0.000 1.006 22 T N -1.882 112.359 114.554 -0.522 0.000 3.009 22 T HA -0.010 4.340 4.350 0.000 0.000 0.258 22 T C 1.603 176.158 174.700 -0.240 0.000 1.063 22 T CA 0.534 62.457 62.100 -0.295 0.000 1.139 22 T CB -0.773 67.999 68.868 -0.159 0.000 0.890 22 T HN 0.414 nan 8.240 nan 0.000 0.471 23 F N 3.685 123.609 119.950 -0.044 0.000 2.171 23 F HA 0.047 4.574 4.527 0.000 0.000 0.300 23 F C 1.891 177.642 175.800 -0.082 0.000 1.090 23 F CA 0.589 58.538 58.000 -0.086 0.000 1.293 23 F CB -1.245 37.709 39.000 -0.076 0.000 1.013 23 F HN 0.200 nan 8.300 nan 0.000 0.486 24 N N 1.100 119.794 118.700 -0.010 0.000 2.421 24 N HA -0.037 4.704 4.740 0.000 0.000 0.201 24 N C 1.092 176.566 175.510 -0.059 0.000 1.198 24 N CA 0.214 53.264 53.050 0.001 0.000 0.838 24 N CB 0.026 38.527 38.487 0.023 0.000 1.011 24 N HN 0.431 nan 8.380 nan 0.000 0.463 25 K N 0.871 121.227 120.400 -0.074 0.000 2.354 25 K HA 0.190 4.510 4.320 0.000 0.000 0.194 25 K C 1.856 178.444 176.600 -0.021 0.000 1.045 25 K CA 0.100 56.355 56.287 -0.054 0.000 1.026 25 K CB 0.266 32.730 32.500 -0.060 0.000 0.866 25 K HN 0.357 nan 8.250 nan 0.000 0.530 26 I N -4.023 116.530 120.570 -0.029 0.000 4.312 26 I HA 0.141 4.311 4.170 0.000 0.000 0.324 26 I C 1.206 177.237 176.117 -0.144 0.000 1.298 26 I CA -0.065 61.228 61.300 -0.012 0.000 1.231 26 I CB 0.157 38.165 38.000 0.014 0.000 1.152 26 I HN -0.195 nan 8.210 nan 0.000 0.421 27 T N 3.496 117.971 114.554 -0.132 0.000 2.570 27 T HA -0.079 4.271 4.350 0.000 0.000 0.266 27 T C -0.494 174.012 174.700 -0.325 0.000 1.071 27 T CA 2.554 64.554 62.100 -0.165 0.000 1.172 27 T CB -1.598 67.228 68.868 -0.070 0.000 0.864 27 T HN 0.360 nan 8.240 nan 0.000 0.421 28 P HA -0.046 nan 4.420 nan 0.000 0.223 28 P C 0.970 178.051 177.300 -0.365 0.000 1.144 28 P CA 0.976 63.661 63.100 -0.692 0.000 0.783 28 P CB -0.158 31.232 31.700 -0.518 0.000 0.771 29 N N -0.489 117.999 118.700 -0.353 0.000 2.305 29 N HA 0.030 4.771 4.740 0.000 0.000 0.179 29 N C 1.993 177.309 175.510 -0.322 0.000 1.019 29 N CA 0.542 53.327 53.050 -0.440 0.000 0.869 29 N CB -0.564 37.389 38.487 -0.889 0.000 1.000 29 N HN 0.178 nan 8.380 nan 0.000 0.431 30 L N 1.471 122.549 121.223 -0.242 0.000 1.990 30 L HA -0.216 4.124 4.340 0.000 0.000 0.213 30 L C 2.591 179.444 176.870 -0.027 0.000 1.072 30 L CA 1.593 56.399 54.840 -0.057 0.000 0.755 30 L CB -0.553 41.470 42.059 -0.060 0.000 0.889 30 L HN 0.127 nan 8.230 nan 0.000 0.432 31 A N -0.513 122.224 122.820 -0.138 0.000 1.865 31 A HA -0.274 4.046 4.320 0.000 0.000 0.217 31 A C 2.153 179.579 177.584 -0.263 0.000 1.191 31 A CA 1.994 53.896 52.037 -0.226 0.000 0.623 31 A CB -0.596 18.370 19.000 -0.057 0.000 0.826 31 A HN 0.378 nan 8.150 nan 0.000 0.444 32 E N -1.054 119.139 120.200 -0.012 0.000 2.204 32 E HA -0.143 4.207 4.350 0.000 0.000 0.195 32 E C 1.505 178.177 176.600 0.120 0.000 0.990 32 E CA 1.041 57.533 56.400 0.154 0.000 0.821 32 E CB -0.410 29.349 29.700 0.098 0.000 0.750 32 E HN 0.618 nan 8.360 nan 0.000 0.477 33 F N 0.467 120.366 119.950 -0.085 0.000 2.084 33 F HA -0.097 4.431 4.527 0.000 0.000 0.296 33 F C 2.009 177.785 175.800 -0.040 0.000 1.111 33 F CA 1.619 59.581 58.000 -0.064 0.000 1.224 33 F CB -0.909 38.048 39.000 -0.071 0.000 0.991 33 F HN 0.053 nan 8.300 nan 0.000 0.471 34 A N 0.596 123.302 122.820 -0.191 0.000 1.869 34 A HA -0.244 4.076 4.320 0.000 0.000 0.218 34 A C 2.139 179.683 177.584 -0.066 0.000 1.203 34 A CA 2.184 54.105 52.037 -0.194 0.000 0.638 34 A CB -1.689 17.157 19.000 -0.256 0.000 0.831 34 A HN 0.436 nan 8.150 nan 0.000 0.450 35 F N 0.008 119.972 119.950 0.024 0.000 2.216 35 F HA -0.083 4.444 4.527 0.000 0.000 0.300 35 F C 2.910 178.714 175.800 0.007 0.000 1.085 35 F CA 1.246 59.256 58.000 0.016 0.000 1.326 35 F CB -0.790 38.186 39.000 -0.041 0.000 1.027 35 F HN 0.256 nan 8.300 nan 0.000 0.497 36 S N -0.559 115.197 115.700 0.094 0.000 2.470 36 S HA -0.019 4.451 4.470 0.000 0.000 0.225 36 S C 1.942 176.458 174.600 -0.141 0.000 1.006 36 S CA 0.236 58.436 58.200 -0.001 0.000 0.934 36 S CB -0.308 62.888 63.200 -0.007 0.000 0.778 36 S HN 0.248 nan 8.310 nan 0.000 0.517 37 L N 0.746 121.768 121.223 -0.335 0.000 2.068 37 L HA 0.141 4.481 4.340 0.000 0.000 0.204 37 L C 1.866 178.507 176.870 -0.382 0.000 1.076 37 L CA 1.863 56.384 54.840 -0.533 0.000 0.753 37 L CB -1.232 40.235 42.059 -0.987 0.000 0.910 37 L HN 0.458 nan 8.230 nan 0.000 0.439 38 Y N 0.850 120.983 120.300 -0.279 0.000 2.040 38 Y HA -0.351 4.199 4.550 0.000 0.000 0.275 38 Y C 2.668 178.543 175.900 -0.042 0.000 1.171 38 Y CA 2.346 60.424 58.100 -0.037 0.000 1.123 38 Y CB -0.187 38.429 38.460 0.260 0.000 0.963 38 Y HN 0.145 nan 8.280 nan 0.000 0.493 39 R N -0.229 120.424 120.500 0.254 0.000 2.200 39 R HA -0.178 4.163 4.340 0.000 0.000 0.234 39 R C 2.143 178.462 176.300 0.033 0.000 1.127 39 R CA 1.290 57.504 56.100 0.190 0.000 0.989 39 R CB -0.171 30.212 30.300 0.138 0.000 0.869 39 R HN 0.495 nan 8.270 nan 0.000 0.459 40 Q N 0.328 120.084 119.800 -0.074 0.000 2.096 40 Q HA -0.015 4.325 4.340 0.000 0.000 0.197 40 Q C 2.229 178.164 176.000 -0.109 0.000 0.964 40 Q CA 0.993 56.732 55.803 -0.107 0.000 0.838 40 Q CB -0.004 28.626 28.738 -0.181 0.000 0.906 40 Q HN 0.389 nan 8.270 nan 0.000 0.444 41 L N 0.134 121.216 121.223 -0.235 0.000 2.093 41 L HA -0.088 4.253 4.340 0.000 0.000 0.208 41 L C 2.246 179.013 176.870 -0.171 0.000 1.085 41 L CA 1.015 55.705 54.840 -0.250 0.000 0.755 41 L CB -0.460 41.334 42.059 -0.441 0.000 0.904 41 L HN 0.096 nan 8.230 nan 0.000 0.435 42 A N -1.466 121.226 122.820 -0.213 0.000 2.067 42 A HA -0.209 4.111 4.320 0.000 0.000 0.217 42 A C 2.166 179.752 177.584 0.004 0.000 1.156 42 A CA 0.852 52.818 52.037 -0.120 0.000 0.683 42 A CB -0.694 18.267 19.000 -0.064 0.000 0.808 42 A HN 0.464 nan 8.150 nan 0.000 0.455 43 H N -0.586 118.453 119.070 -0.053 0.000 2.547 43 H HA 0.049 4.605 4.556 0.000 0.000 0.272 43 H C 1.802 177.115 175.328 -0.024 0.000 0.989 43 H CA 1.468 57.501 56.048 -0.024 0.000 1.214 43 H CB 0.066 29.812 29.762 -0.027 0.000 1.389 43 H HN 0.654 nan 8.280 nan 0.000 0.577 44 Q N 0.611 120.439 119.800 0.046 0.000 2.008 44 Q HA -0.017 4.324 4.340 0.000 0.000 0.196 44 Q C 0.179 176.161 176.000 -0.029 0.000 0.973 44 Q CA 1.110 56.929 55.803 0.027 0.000 0.826 44 Q CB 0.394 29.157 28.738 0.042 0.000 0.894 44 Q HN 0.384 nan 8.270 nan 0.000 0.439 45 S N -0.127 115.564 115.700 -0.014 0.000 2.541 45 S HA 0.270 4.740 4.470 0.000 0.000 0.280 45 S C -0.270 174.331 174.600 0.002 0.000 1.112 45 S CA -0.787 57.408 58.200 -0.008 0.000 0.925 45 S CB 1.269 64.482 63.200 0.021 0.000 1.067 45 S HN 0.436 nan 8.310 nan 0.000 0.479 46 N N 0.999 119.700 118.700 0.003 0.000 2.280 46 N HA 0.051 4.791 4.740 0.000 0.000 0.192 46 N C 0.278 175.820 175.510 0.053 0.000 1.109 46 N CA -0.108 52.959 53.050 0.028 0.000 0.855 46 N CB -0.037 38.462 38.487 0.020 0.000 0.974 46 N HN 0.467 nan 8.380 nan 0.000 0.482 47 S N -0.812 114.916 115.700 0.047 0.000 2.539 47 S HA 0.190 4.660 4.470 0.000 0.000 0.221 47 S C 0.015 174.652 174.600 0.062 0.000 0.987 47 S CA -0.292 57.941 58.200 0.055 0.000 0.929 47 S CB 0.528 63.751 63.200 0.038 0.000 0.832 47 S HN 0.310 nan 8.310 nan 0.000 0.492 48 T N 2.721 117.317 114.554 0.070 0.000 2.906 48 T HA 0.400 4.750 4.350 0.000 0.000 0.295 48 T C -0.594 174.170 174.700 0.107 0.000 1.061 48 T CA -0.894 61.251 62.100 0.075 0.000 1.000 48 T CB 1.195 70.103 68.868 0.068 0.000 1.103 48 T HN 0.023 nan 8.240 nan 0.000 0.486 49 N N 1.092 119.858 118.700 0.110 0.000 2.479 49 N HA 0.428 5.168 4.740 0.000 0.000 0.257 49 N C -0.682 174.957 175.510 0.216 0.000 1.232 49 N CA -0.038 53.103 53.050 0.152 0.000 0.920 49 N CB 0.320 38.878 38.487 0.118 0.000 1.105 49 N HN 0.472 nan 8.380 nan 0.000 0.444 50 I N 1.171 121.906 120.570 0.276 0.000 2.509 50 I HA 0.468 4.638 4.170 0.000 0.000 0.293 50 I C -1.179 175.247 176.117 0.515 0.000 1.020 50 I CA -0.779 60.748 61.300 0.379 0.000 1.088 50 I CB 1.339 39.461 38.000 0.202 0.000 1.267 50 I HN 0.350 nan 8.210 nan 0.000 0.430 51 F N 8.138 128.342 119.950 0.423 0.000 2.839 51 F HA 0.521 5.049 4.527 0.000 0.000 0.344 51 F C -1.463 174.608 175.800 0.453 0.000 1.242 51 F CA -0.927 57.259 58.000 0.311 0.000 1.091 51 F CB 1.107 40.230 39.000 0.205 0.000 1.374 51 F HN 0.308 nan 8.300 nan 0.000 0.553 52 F N 1.930 121.630 119.950 -0.417 0.000 2.679 52 F HA 0.838 5.366 4.527 0.000 0.000 0.341 52 F C -0.770 174.842 175.800 -0.313 0.000 1.095 52 F CA -1.719 56.185 58.000 -0.161 0.000 1.004 52 F CB 1.260 40.261 39.000 0.002 0.000 1.388 52 F HN 0.269 nan 8.300 nan 0.000 0.505 53 S N 0.823 116.725 115.700 0.335 0.000 2.669 53 S HA 0.503 4.973 4.470 0.000 0.000 0.315 53 S C -2.287 172.429 174.600 0.194 0.000 1.106 53 S CA -1.499 56.763 58.200 0.104 0.000 1.107 53 S CB 1.072 64.399 63.200 0.213 0.000 0.990 53 S HN 0.436 nan 8.310 nan 0.000 0.471 54 P HA 0.008 nan 4.420 nan 0.000 0.222 54 P C 1.363 178.809 177.300 0.244 0.000 1.153 54 P CA 0.399 63.683 63.100 0.307 0.000 0.798 54 P CB 0.171 32.013 31.700 0.236 0.000 0.796 55 V N -0.415 119.589 119.914 0.150 0.000 2.407 55 V HA -0.154 3.966 4.120 0.000 0.000 0.245 55 V C 2.645 178.846 176.094 0.178 0.000 1.041 55 V CA 2.218 64.613 62.300 0.158 0.000 1.040 55 V CB -1.271 30.605 31.823 0.088 0.000 0.671 55 V HN 0.199 nan 8.190 nan 0.000 0.455 56 S N -0.231 115.559 115.700 0.150 0.000 2.368 56 S HA -0.155 4.315 4.470 0.000 0.000 0.225 56 S C 1.903 176.568 174.600 0.107 0.000 1.030 56 S CA 1.757 60.055 58.200 0.164 0.000 0.999 56 S CB -0.300 63.062 63.200 0.271 0.000 0.844 56 S HN 0.496 nan 8.310 nan 0.000 0.459 57 I N 1.549 122.107 120.570 -0.021 0.000 2.113 57 I HA -0.168 4.002 4.170 0.000 0.000 0.238 57 I C 2.876 179.109 176.117 0.192 0.000 1.070 57 I CA 1.288 62.612 61.300 0.040 0.000 1.332 57 I CB -0.757 37.233 38.000 -0.017 0.000 1.044 57 I HN 0.370 nan 8.210 nan 0.000 0.402 58 A N 0.947 123.882 122.820 0.192 0.000 1.940 58 A HA -0.239 4.081 4.320 0.000 0.000 0.219 58 A C 2.418 180.100 177.584 0.162 0.000 1.176 58 A CA 2.583 54.678 52.037 0.097 0.000 0.631 58 A CB -1.270 17.804 19.000 0.123 0.000 0.814 58 A HN 0.581 nan 8.150 nan 0.000 0.446 59 T N -2.778 111.930 114.554 0.258 0.000 2.995 59 T HA 0.232 4.582 4.350 0.000 0.000 0.269 59 T C 1.807 176.549 174.700 0.070 0.000 1.091 59 T CA 1.336 63.563 62.100 0.211 0.000 1.128 59 T CB -0.327 68.775 68.868 0.390 0.000 0.891 59 T HN 0.515 nan 8.240 nan 0.000 0.492 60 A N 0.754 123.656 122.820 0.136 0.000 1.930 60 A HA 0.248 4.568 4.320 0.000 0.000 0.217 60 A C 1.806 179.362 177.584 -0.046 0.000 1.175 60 A CA 0.706 52.787 52.037 0.073 0.000 0.627 60 A CB -0.979 18.125 19.000 0.173 0.000 0.815 60 A HN 0.554 nan 8.150 nan 0.000 0.443 61 F N -0.725 119.167 119.950 -0.097 0.000 2.811 61 F HA 0.204 4.731 4.527 0.000 0.000 0.301 61 F C 2.246 177.913 175.800 -0.222 0.000 1.151 61 F CA 0.516 58.438 58.000 -0.131 0.000 1.412 61 F CB 0.293 39.237 39.000 -0.093 0.000 1.113 61 F HN 0.295 nan 8.300 nan 0.000 0.579 62 A N 0.069 122.773 122.820 -0.193 0.000 2.035 62 A HA 0.042 4.362 4.320 0.000 0.000 0.208 62 A C 1.984 179.275 177.584 -0.490 0.000 1.206 62 A CA 0.475 52.318 52.037 -0.324 0.000 0.773 62 A CB -0.448 18.186 19.000 -0.609 0.000 0.878 62 A HN 0.398 nan 8.150 nan 0.000 0.469 63 M N -1.450 117.673 119.600 -0.795 0.000 2.595 63 M HA 0.255 4.735 4.480 0.000 0.000 0.248 63 M C 1.504 177.578 176.300 -0.377 0.000 1.119 63 M CA 1.018 55.740 55.300 -0.963 0.000 1.079 63 M CB -0.216 31.604 32.600 -1.301 0.000 1.472 63 M HN 0.163 nan 8.290 nan 0.000 0.501 64 L N 0.988 122.049 121.223 -0.270 0.000 2.209 64 L HA 0.034 4.374 4.340 0.000 0.000 0.207 64 L C 2.646 179.459 176.870 -0.094 0.000 1.094 64 L CA 1.804 56.557 54.840 -0.144 0.000 0.790 64 L CB -0.394 41.496 42.059 -0.281 0.000 0.932 64 L HN 0.580 nan 8.230 nan 0.000 0.447 65 S N -1.298 114.325 115.700 -0.128 0.000 2.453 65 S HA -0.133 4.338 4.470 0.000 0.000 0.231 65 S C 1.965 176.623 174.600 0.097 0.000 1.005 65 S CA 0.713 58.878 58.200 -0.058 0.000 0.949 65 S CB -0.703 62.391 63.200 -0.177 0.000 0.774 65 S HN 0.305 nan 8.310 nan 0.000 0.510 66 L N 2.130 123.343 121.223 -0.016 0.000 2.137 66 L HA 0.030 4.371 4.340 0.000 0.000 0.213 66 L C 2.313 179.272 176.870 0.148 0.000 1.085 66 L CA 1.785 56.631 54.840 0.010 0.000 0.760 66 L CB -1.123 40.883 42.059 -0.089 0.000 0.893 66 L HN 0.584 nan 8.230 nan 0.000 0.434 67 G N -2.452 106.400 108.800 0.087 0.000 3.434 67 G HA2 0.210 4.170 3.960 0.000 0.000 0.258 67 G HA3 0.210 4.170 3.960 0.000 0.000 0.258 67 G C 0.104 174.910 174.900 -0.157 0.000 1.128 67 G CA 0.167 45.121 45.100 -0.243 0.000 0.792 67 G HN 0.314 nan 8.290 nan 0.000 0.539 68 T N -0.580 113.984 114.554 0.016 0.000 2.924 68 T HA 0.697 5.047 4.350 0.000 0.000 0.291 68 T C -0.770 173.949 174.700 0.031 0.000 1.045 68 T CA -0.686 61.456 62.100 0.071 0.000 1.015 68 T CB 2.961 71.935 68.868 0.176 0.000 1.103 68 T HN 0.095 nan 8.240 nan 0.000 0.496 69 K N -0.131 120.266 120.400 -0.004 0.000 2.482 69 K HA 0.714 5.034 4.320 0.000 0.000 0.257 69 K C 0.210 176.810 176.600 -0.000 0.000 0.969 69 K CA 0.111 56.345 56.287 -0.088 0.000 0.842 69 K CB 1.612 34.059 32.500 -0.090 0.000 1.359 69 K HN 0.942 nan 8.250 nan 0.000 0.441 70 A N 1.493 124.299 122.820 -0.023 0.000 5.584 70 A HA -0.349 3.971 4.320 0.000 0.000 0.303 70 A C 0.912 178.540 177.584 0.074 0.000 1.923 70 A CA 1.570 53.618 52.037 0.019 0.000 0.717 70 A CB -2.004 16.997 19.000 0.002 0.000 1.281 70 A HN 0.957 nan 8.150 nan 0.000 0.379 71 D N -0.751 119.680 120.400 0.051 0.000 2.154 71 D HA -0.172 4.468 4.640 0.000 0.000 0.190 71 D C 2.225 178.567 176.300 0.071 0.000 1.003 71 D CA 3.322 57.355 54.000 0.055 0.000 0.849 71 D CB -0.691 40.131 40.800 0.036 0.000 0.942 71 D HN 1.126 nan 8.370 nan 0.000 0.446 72 T N -2.422 112.171 114.554 0.065 0.000 2.995 72 T HA -0.158 4.192 4.350 0.000 0.000 0.269 72 T C 1.852 176.597 174.700 0.076 0.000 1.091 72 T CA 1.551 63.684 62.100 0.055 0.000 1.128 72 T CB -0.283 68.600 68.868 0.024 0.000 0.891 72 T HN 0.254 nan 8.240 nan 0.000 0.492 73 H N 1.305 120.373 119.070 -0.003 0.000 2.333 73 H HA 0.040 4.596 4.556 0.000 0.000 0.302 73 H C 1.826 177.164 175.328 0.017 0.000 1.075 73 H CA 1.892 57.939 56.048 -0.000 0.000 1.348 73 H CB -0.346 29.413 29.762 -0.005 0.000 1.393 73 H HN 0.269 nan 8.280 nan 0.000 0.509 74 D N 0.584 121.072 120.400 0.146 0.000 2.092 74 D HA -0.157 4.484 4.640 0.000 0.000 0.193 74 D C 2.033 178.344 176.300 0.018 0.000 0.994 74 D CA 1.511 55.558 54.000 0.078 0.000 0.828 74 D CB -0.319 40.542 40.800 0.103 0.000 0.963 74 D HN 0.590 nan 8.370 nan 0.000 0.450 75 E N 0.163 120.385 120.200 0.036 0.000 2.130 75 E HA -0.168 4.182 4.350 0.000 0.000 0.196 75 E C 2.336 178.955 176.600 0.032 0.000 0.998 75 E CA 0.576 57.001 56.400 0.042 0.000 0.806 75 E CB -0.077 29.659 29.700 0.061 0.000 0.738 75 E HN 0.357 nan 8.360 nan 0.000 0.459 76 I N 0.382 120.953 120.570 0.003 0.000 2.113 76 I HA -0.270 3.900 4.170 0.000 0.000 0.238 76 I C 2.308 178.407 176.117 -0.030 0.000 1.070 76 I CA 0.769 62.079 61.300 0.017 0.000 1.332 76 I CB -0.213 37.782 38.000 -0.007 0.000 1.044 76 I HN 0.119 nan 8.210 nan 0.000 0.402 77 L N 0.722 121.873 121.223 -0.121 0.000 2.046 77 L HA -0.219 4.122 4.340 0.000 0.000 0.208 77 L C 2.497 179.418 176.870 0.084 0.000 1.077 77 L CA 1.759 56.536 54.840 -0.105 0.000 0.747 77 L CB -0.826 41.091 42.059 -0.237 0.000 0.896 77 L HN 0.232 nan 8.230 nan 0.000 0.432 78 E N -0.994 119.239 120.200 0.055 0.000 2.085 78 E HA -0.200 4.150 4.350 0.000 0.000 0.194 78 E C 2.159 178.813 176.600 0.089 0.000 0.994 78 E CA 1.128 57.581 56.400 0.089 0.000 0.801 78 E CB -0.378 29.356 29.700 0.058 0.000 0.743 78 E HN 0.509 nan 8.360 nan 0.000 0.453 79 G N 0.570 109.411 108.800 0.067 0.000 2.448 79 G HA2 -0.201 3.759 3.960 0.000 0.000 0.219 79 G HA3 -0.201 3.759 3.960 0.000 0.000 0.219 79 G C 1.246 176.202 174.900 0.094 0.000 1.127 79 G CA 0.384 45.528 45.100 0.073 0.000 0.766 79 G HN 0.215 nan 8.290 nan 0.000 0.552 80 L N 0.405 121.645 121.223 0.027 0.000 2.672 80 L HA 0.191 4.531 4.340 0.000 0.000 0.236 80 L C 0.554 177.390 176.870 -0.056 0.000 1.186 80 L CA -0.269 54.474 54.840 -0.162 0.000 0.977 80 L CB -0.547 41.483 42.059 -0.048 0.000 1.203 80 L HN 0.213 nan 8.230 nan 0.000 0.448 81 N N 0.488 119.203 118.700 0.026 0.000 2.738 81 N HA -0.194 4.546 4.740 0.000 0.000 0.249 81 N C -0.816 174.492 175.510 -0.337 0.000 1.047 81 N CA 0.727 53.720 53.050 -0.095 0.000 0.707 81 N CB -0.865 37.567 38.487 -0.092 0.000 0.937 81 N HN 0.179 nan 8.380 nan 0.000 0.545 82 F N 0.446 120.389 119.950 -0.012 0.000 2.495 82 F HA 0.331 4.859 4.527 0.000 0.000 0.327 82 F C 0.769 176.563 175.800 -0.010 0.000 1.103 82 F CA -0.840 57.150 58.000 -0.016 0.000 0.949 82 F CB 1.470 40.452 39.000 -0.030 0.000 1.142 82 F HN -0.106 nan 8.300 nan 0.000 0.457 83 N N 3.305 122.096 118.700 0.152 0.000 2.800 83 N HA 0.323 5.063 4.740 0.000 0.000 0.240 83 N C 0.736 176.297 175.510 0.085 0.000 1.096 83 N CA -0.084 53.019 53.050 0.087 0.000 0.877 83 N CB 0.494 39.007 38.487 0.042 0.000 1.138 83 N HN 0.664 nan 8.380 nan 0.000 0.509 84 L N 0.552 121.826 121.223 0.085 0.000 2.189 84 L HA -0.241 4.099 4.340 0.000 0.000 0.214 84 L C 2.289 179.188 176.870 0.048 0.000 1.097 84 L CA 1.575 56.456 54.840 0.067 0.000 0.764 84 L CB -0.649 41.448 42.059 0.062 0.000 0.900 84 L HN 0.657 nan 8.230 nan 0.000 0.436 85 T N -3.746 110.833 114.554 0.041 0.000 2.821 85 T HA -0.178 4.172 4.350 0.000 0.000 0.267 85 T C 1.554 176.269 174.700 0.026 0.000 1.046 85 T CA 1.153 63.271 62.100 0.029 0.000 1.139 85 T CB -0.213 68.669 68.868 0.024 0.000 0.871 85 T HN 0.421 nan 8.240 nan 0.000 0.454 86 E N 0.421 120.639 120.200 0.031 0.000 2.299 86 E HA 0.323 4.673 4.350 0.000 0.000 0.193 86 E C 0.483 177.100 176.600 0.029 0.000 0.998 86 E CA 0.193 56.608 56.400 0.025 0.000 0.851 86 E CB 0.379 30.092 29.700 0.022 0.000 0.795 86 E HN 0.545 nan 8.360 nan 0.000 0.492 87 I N 1.616 122.213 120.570 0.044 0.000 2.500 87 I HA 0.241 4.411 4.170 0.000 0.000 0.286 87 I C -2.731 173.402 176.117 0.026 0.000 1.063 87 I CA -2.960 58.365 61.300 0.042 0.000 1.062 87 I CB 2.058 40.106 38.000 0.081 0.000 1.223 87 I HN -0.250 nan 8.210 nan 0.000 0.435 88 P HA 0.028 nan 4.420 nan 0.000 0.267 88 P C 0.432 177.717 177.300 -0.024 0.000 1.205 88 P CA 0.267 63.368 63.100 0.001 0.000 0.765 88 P CB 0.953 32.652 31.700 -0.001 0.000 0.828 89 E N 3.467 123.657 120.200 -0.016 0.000 2.086 89 E HA -0.317 4.034 4.350 0.000 0.000 0.205 89 E C 1.757 178.301 176.600 -0.094 0.000 1.027 89 E CA 2.128 58.498 56.400 -0.051 0.000 0.830 89 E CB -0.385 29.366 29.700 0.085 0.000 0.751 89 E HN 0.544 nan 8.360 nan 0.000 0.456 90 A N 0.438 123.266 122.820 0.014 0.000 2.024 90 A HA -0.229 4.091 4.320 0.000 0.000 0.220 90 A C 1.998 179.592 177.584 0.016 0.000 1.164 90 A CA 1.613 53.688 52.037 0.065 0.000 0.643 90 A CB -0.375 18.656 19.000 0.051 0.000 0.806 90 A HN 0.390 nan 8.150 nan 0.000 0.451 91 Q N -0.962 118.816 119.800 -0.036 0.000 2.331 91 Q HA 0.098 4.438 4.340 0.000 0.000 0.203 91 Q C 1.850 177.817 176.000 -0.055 0.000 0.944 91 Q CA 0.620 56.403 55.803 -0.034 0.000 0.892 91 Q CB -0.081 28.639 28.738 -0.029 0.000 0.983 91 Q HN 0.769 nan 8.270 nan 0.000 0.482 92 I N 0.324 120.794 120.570 -0.166 0.000 2.252 92 I HA -0.266 3.904 4.170 0.000 0.000 0.245 92 I C 1.949 178.038 176.117 -0.046 0.000 1.102 92 I CA 0.989 62.160 61.300 -0.215 0.000 1.385 92 I CB -0.338 37.289 38.000 -0.622 0.000 1.064 92 I HN 0.265 nan 8.210 nan 0.000 0.414 93 H N 0.272 119.382 119.070 0.067 0.000 2.428 93 H HA -0.101 4.455 4.556 0.000 0.000 0.296 93 H C 1.982 177.307 175.328 -0.005 0.000 1.062 93 H CA 1.043 57.126 56.048 0.059 0.000 1.350 93 H CB -0.243 29.553 29.762 0.056 0.000 1.403 93 H HN 0.460 nan 8.280 nan 0.000 0.533 94 E N 0.892 121.149 120.200 0.095 0.000 2.110 94 E HA -0.111 4.240 4.350 0.000 0.000 0.193 94 E C 2.409 179.029 176.600 0.033 0.000 0.988 94 E CA 0.821 57.243 56.400 0.037 0.000 0.804 94 E CB -0.098 29.610 29.700 0.014 0.000 0.745 94 E HN 0.459 nan 8.360 nan 0.000 0.458 95 G N 0.263 109.087 108.800 0.040 0.000 2.421 95 G HA2 -0.261 3.700 3.960 0.000 0.000 0.216 95 G HA3 -0.261 3.700 3.960 0.000 0.000 0.216 95 G C 1.296 176.193 174.900 -0.006 0.000 1.171 95 G CA 0.647 45.754 45.100 0.011 0.000 0.775 95 G HN 0.250 nan 8.290 nan 0.000 0.543 96 F N 0.704 120.617 119.950 -0.061 0.000 2.146 96 F HA -0.044 4.483 4.527 0.000 0.000 0.298 96 F C 2.941 178.630 175.800 -0.185 0.000 1.096 96 F CA 1.667 59.593 58.000 -0.124 0.000 1.275 96 F CB -0.233 38.615 39.000 -0.254 0.000 1.008 96 F HN 0.185 nan 8.300 nan 0.000 0.480 97 Q N 0.237 119.993 119.800 -0.074 0.000 2.248 97 Q HA -0.225 4.115 4.340 0.000 0.000 0.208 97 Q C 1.917 177.988 176.000 0.118 0.000 0.984 97 Q CA 1.559 57.312 55.803 -0.083 0.000 0.875 97 Q CB 0.013 28.685 28.738 -0.110 0.000 0.910 97 Q HN 0.349 nan 8.270 nan 0.000 0.433 98 E N 0.136 120.414 120.200 0.130 0.000 2.060 98 E HA -0.106 4.244 4.350 0.000 0.000 0.189 98 E C 2.037 178.772 176.600 0.225 0.000 0.974 98 E CA 0.393 56.942 56.400 0.248 0.000 0.808 98 E CB -0.268 29.625 29.700 0.322 0.000 0.768 98 E HN 0.303 nan 8.360 nan 0.000 0.453 99 L N 1.196 122.509 121.223 0.149 0.000 1.997 99 L HA -0.210 4.130 4.340 0.000 0.000 0.216 99 L C 2.359 179.193 176.870 -0.060 0.000 1.074 99 L CA 1.516 56.328 54.840 -0.047 0.000 0.763 99 L CB -0.470 41.521 42.059 -0.112 0.000 0.890 99 L HN 0.085 nan 8.230 nan 0.000 0.434 100 L N -1.460 119.790 121.223 0.044 0.000 2.275 100 L HA -0.163 4.177 4.340 0.000 0.000 0.215 100 L C 2.621 179.508 176.870 0.028 0.000 1.119 100 L CA 0.717 55.605 54.840 0.080 0.000 0.790 100 L CB -0.382 41.798 42.059 0.203 0.000 0.919 100 L HN 0.215 nan 8.230 nan 0.000 0.443 101 R N -0.283 120.243 120.500 0.043 0.000 2.073 101 R HA -0.073 4.267 4.340 0.000 0.000 0.229 101 R C 2.193 178.457 176.300 -0.061 0.000 1.120 101 R CA 1.673 57.756 56.100 -0.029 0.000 0.967 101 R CB -0.482 29.854 30.300 0.060 0.000 0.862 101 R HN 0.131 nan 8.270 nan 0.000 0.436 102 T N 0.635 115.131 114.554 -0.096 0.000 2.942 102 T HA 0.064 4.414 4.350 0.000 0.000 0.265 102 T C 1.584 176.187 174.700 -0.161 0.000 1.062 102 T CA 0.816 62.806 62.100 -0.184 0.000 1.139 102 T CB 0.009 68.586 68.868 -0.486 0.000 0.883 102 T HN 0.104 nan 8.240 nan 0.000 0.468 103 L N 0.981 122.123 121.223 -0.135 0.000 2.109 103 L HA 0.039 4.379 4.340 0.000 0.000 0.207 103 L C 1.494 178.339 176.870 -0.042 0.000 1.086 103 L CA 0.816 55.603 54.840 -0.087 0.000 0.760 103 L CB -0.378 41.644 42.059 -0.062 0.000 0.910 103 L HN 0.144 nan 8.230 nan 0.000 0.437 104 N N 0.351 119.025 118.700 -0.043 0.000 2.346 104 N HA 0.064 4.804 4.740 0.000 0.000 0.225 104 N C -0.090 175.404 175.510 -0.027 0.000 1.144 104 N CA 0.176 53.211 53.050 -0.025 0.000 0.837 104 N CB 0.169 38.631 38.487 -0.042 0.000 1.069 104 N HN 0.407 nan 8.380 nan 0.000 0.487 105 Q N 0.858 120.640 119.800 -0.030 0.000 2.260 105 Q HA 0.268 4.608 4.340 0.000 0.000 0.242 105 Q C -2.054 173.947 176.000 0.001 0.000 0.932 105 Q CA -1.569 54.223 55.803 -0.018 0.000 0.891 105 Q CB 0.793 29.518 28.738 -0.023 0.000 1.222 105 Q HN 0.133 nan 8.270 nan 0.000 0.453 106 P HA 0.009 nan 4.420 nan 0.000 0.260 106 P C -0.914 176.398 177.300 0.020 0.000 1.651 106 P CA -0.110 63.001 63.100 0.018 0.000 1.139 106 P CB 0.095 31.805 31.700 0.017 0.000 1.756 107 D N 2.051 122.465 120.400 0.024 0.000 2.450 107 D HA -0.024 4.616 4.640 0.000 0.000 0.247 107 D C 1.173 177.492 176.300 0.031 0.000 1.162 107 D CA 0.320 54.338 54.000 0.030 0.000 0.879 107 D CB 1.012 41.835 40.800 0.038 0.000 1.163 107 D HN 0.227 nan 8.370 nan 0.000 0.472 108 S N 2.793 118.512 115.700 0.031 0.000 2.522 108 S HA -0.122 4.349 4.470 0.000 0.000 0.227 108 S C 1.455 176.073 174.600 0.029 0.000 0.986 108 S CA 0.507 58.724 58.200 0.029 0.000 0.929 108 S CB 0.352 63.569 63.200 0.028 0.000 0.769 108 S HN 0.543 nan 8.310 nan 0.000 0.529 109 Q N -0.606 119.214 119.800 0.034 0.000 2.369 109 Q HA 0.474 4.814 4.340 0.000 0.000 0.254 109 Q C -0.310 175.701 176.000 0.018 0.000 0.858 109 Q CA -0.122 55.700 55.803 0.032 0.000 0.961 109 Q CB 0.577 29.345 28.738 0.048 0.000 1.119 109 Q HN 0.497 nan 8.270 nan 0.000 0.538 110 L N 1.943 123.179 121.223 0.022 0.000 2.317 110 L HA 0.375 4.715 4.340 0.000 0.000 0.281 110 L C -1.254 175.613 176.870 -0.005 0.000 1.024 110 L CA -0.391 54.446 54.840 -0.006 0.000 0.810 110 L CB 1.512 43.602 42.059 0.050 0.000 1.240 110 L HN 0.066 nan 8.230 nan 0.000 0.427 111 Q N 4.649 124.417 119.800 -0.053 0.000 2.348 111 Q HA 0.608 4.949 4.340 0.000 0.000 0.265 111 Q C -1.611 174.407 176.000 0.030 0.000 0.998 111 Q CA -0.813 55.000 55.803 0.016 0.000 0.831 111 Q CB 2.063 30.844 28.738 0.071 0.000 1.251 111 Q HN 0.561 nan 8.270 nan 0.000 0.456 112 L N 2.286 123.573 121.223 0.107 0.000 2.438 112 L HA 0.638 4.978 4.340 0.000 0.000 0.270 112 L C -1.530 175.430 176.870 0.150 0.000 0.972 112 L CA 0.143 55.069 54.840 0.142 0.000 0.831 112 L CB 2.722 44.857 42.059 0.127 0.000 1.273 112 L HN 0.778 nan 8.230 nan 0.000 0.405 113 T N 2.737 117.417 114.554 0.211 0.000 2.952 113 T HA 0.749 5.099 4.350 0.000 0.000 0.305 113 T C -0.710 174.063 174.700 0.121 0.000 1.064 113 T CA -0.447 61.767 62.100 0.190 0.000 1.008 113 T CB 1.706 70.753 68.868 0.298 0.000 1.078 113 T HN 0.749 nan 8.240 nan 0.000 0.459 114 T N -0.192 114.344 114.554 -0.030 0.000 2.930 114 T HA 0.925 5.275 4.350 0.000 0.000 0.290 114 T C -0.139 174.290 174.700 -0.452 0.000 1.052 114 T CA -1.062 60.901 62.100 -0.229 0.000 1.017 114 T CB 2.195 71.023 68.868 -0.066 0.000 1.137 114 T HN 0.881 nan 8.240 nan 0.000 0.511 115 G N 0.762 109.100 108.800 -0.771 0.000 2.742 115 G HA2 0.559 4.520 3.960 0.000 0.000 0.296 115 G HA3 0.559 4.520 3.960 0.000 0.000 0.296 115 G C -1.837 173.029 174.900 -0.056 0.000 1.436 115 G CA -0.895 43.946 45.100 -0.432 0.000 0.928 115 G HN 0.734 nan 8.290 nan 0.000 0.520 116 N N -0.042 118.776 118.700 0.196 0.000 2.314 116 N HA 0.659 5.399 4.740 0.000 0.000 0.294 116 N C -0.440 175.243 175.510 0.289 0.000 1.029 116 N CA -0.449 52.759 53.050 0.262 0.000 0.845 116 N CB 2.692 41.290 38.487 0.186 0.000 1.321 116 N HN 0.782 nan 8.380 nan 0.000 0.481 117 G N 1.162 110.153 108.800 0.318 0.000 2.591 117 G HA2 0.614 4.574 3.960 0.000 0.000 0.306 117 G HA3 0.614 4.574 3.960 0.000 0.000 0.306 117 G C -0.965 173.982 174.900 0.079 0.000 1.334 117 G CA -0.447 44.709 45.100 0.093 0.000 0.981 117 G HN 0.351 nan 8.290 nan 0.000 0.491 118 L N 1.077 122.242 121.223 -0.097 0.000 2.317 118 L HA 0.581 4.921 4.340 0.000 0.000 0.281 118 L C -1.058 175.743 176.870 -0.115 0.000 1.024 118 L CA -0.779 54.077 54.840 0.027 0.000 0.810 118 L CB 1.693 43.739 42.059 -0.020 0.000 1.240 118 L HN 0.411 nan 8.230 nan 0.000 0.427 119 F N 4.440 124.578 119.950 0.313 0.000 2.445 119 F HA 0.519 5.047 4.527 0.000 0.000 0.348 119 F C -0.331 175.715 175.800 0.409 0.000 1.125 119 F CA -0.426 57.763 58.000 0.316 0.000 0.983 119 F CB 1.305 40.488 39.000 0.305 0.000 1.198 119 F HN 0.123 nan 8.300 nan 0.000 0.436 120 L N 2.702 124.159 121.223 0.389 0.000 2.346 120 L HA 0.551 4.891 4.340 0.000 0.000 0.276 120 L C 0.123 177.149 176.870 0.260 0.000 1.006 120 L CA -1.053 54.015 54.840 0.379 0.000 0.817 120 L CB 2.171 44.338 42.059 0.181 0.000 1.272 120 L HN 0.599 nan 8.230 nan 0.000 0.421 121 S N 0.250 116.189 115.700 0.399 0.000 2.549 121 S HA 0.099 4.569 4.470 0.000 0.000 0.283 121 S C 0.832 175.508 174.600 0.126 0.000 1.320 121 S CA -0.514 57.828 58.200 0.238 0.000 1.058 121 S CB 0.866 64.317 63.200 0.418 0.000 0.882 121 S HN 0.755 nan 8.310 nan 0.000 0.498 122 E N 3.060 123.294 120.200 0.058 0.000 2.136 122 E HA -0.209 4.141 4.350 0.000 0.000 0.202 122 E C 2.000 178.630 176.600 0.049 0.000 1.019 122 E CA 1.459 57.883 56.400 0.040 0.000 0.819 122 E CB -0.734 28.980 29.700 0.023 0.000 0.739 122 E HN 0.932 nan 8.360 nan 0.000 0.458 123 G N 0.757 109.598 108.800 0.067 0.000 2.534 123 G HA2 -0.093 3.867 3.960 0.000 0.000 0.217 123 G HA3 -0.093 3.867 3.960 0.000 0.000 0.217 123 G C 0.565 175.498 174.900 0.055 0.000 1.128 123 G CA -0.213 44.922 45.100 0.058 0.000 0.784 123 G HN 0.012 nan 8.290 nan 0.000 0.542 124 L N 1.111 122.377 121.223 0.072 0.000 2.416 124 L HA 0.423 4.764 4.340 0.000 0.000 0.272 124 L C 0.137 177.025 176.870 0.030 0.000 1.161 124 L CA -0.561 54.315 54.840 0.060 0.000 0.845 124 L CB 1.109 43.223 42.059 0.091 0.000 1.119 124 L HN 0.241 nan 8.230 nan 0.000 0.464 125 K N 4.709 125.118 120.400 0.013 0.000 2.307 125 K HA 0.664 4.984 4.320 0.000 0.000 0.263 125 K C -1.221 175.369 176.600 -0.015 0.000 0.973 125 K CA -0.452 55.834 56.287 -0.001 0.000 0.846 125 K CB 1.129 33.627 32.500 -0.003 0.000 1.100 125 K HN 0.462 nan 8.250 nan 0.000 0.438 126 L N 2.222 123.435 121.223 -0.016 0.000 2.387 126 L HA 0.437 4.777 4.340 0.000 0.000 0.266 126 L C -0.289 176.573 176.870 -0.014 0.000 1.059 126 L CA -1.723 53.102 54.840 -0.024 0.000 0.801 126 L CB 1.739 43.804 42.059 0.009 0.000 1.223 126 L HN 0.429 nan 8.230 nan 0.000 0.456 127 V N 1.375 121.280 119.914 -0.015 0.000 2.397 127 V HA -0.046 4.074 4.120 0.000 0.000 0.262 127 V C 0.777 176.895 176.094 0.039 0.000 1.047 127 V CA 0.005 62.306 62.300 0.002 0.000 1.003 127 V CB 0.447 32.259 31.823 -0.018 0.000 1.037 127 V HN 0.706 nan 8.190 nan 0.000 0.480 128 D N 3.371 123.775 120.400 0.006 0.000 2.354 128 D HA -0.147 4.493 4.640 0.000 0.000 0.216 128 D C 1.876 178.165 176.300 -0.018 0.000 0.970 128 D CA 0.978 54.973 54.000 -0.009 0.000 0.905 128 D CB 0.409 41.197 40.800 -0.021 0.000 0.903 128 D HN 0.628 nan 8.370 nan 0.000 0.508 129 K N 0.053 120.452 120.400 -0.001 0.000 2.021 129 K HA -0.128 4.193 4.320 0.000 0.000 0.205 129 K C 2.117 178.702 176.600 -0.025 0.000 1.047 129 K CA 0.361 56.638 56.287 -0.016 0.000 0.943 129 K CB -0.283 32.214 32.500 -0.006 0.000 0.725 129 K HN -0.011 nan 8.250 nan 0.000 0.439 130 F N 2.011 121.892 119.950 -0.115 0.000 2.120 130 F HA -0.258 4.269 4.527 0.000 0.000 0.300 130 F C 1.820 177.528 175.800 -0.154 0.000 1.095 130 F CA 1.227 59.139 58.000 -0.146 0.000 1.249 130 F CB -0.385 38.514 39.000 -0.168 0.000 0.995 130 F HN 0.073 nan 8.300 nan 0.000 0.480 131 L N 0.693 121.781 121.223 -0.224 0.000 2.046 131 L HA -0.175 4.165 4.340 0.000 0.000 0.208 131 L C 2.299 178.974 176.870 -0.325 0.000 1.077 131 L CA 2.002 56.642 54.840 -0.334 0.000 0.747 131 L CB -0.883 41.096 42.059 -0.133 0.000 0.896 131 L HN 0.219 nan 8.230 nan 0.000 0.432 132 E N -1.027 119.045 120.200 -0.213 0.000 2.107 132 E HA -0.181 4.169 4.350 0.000 0.000 0.191 132 E C 1.743 178.232 176.600 -0.185 0.000 0.982 132 E CA 0.936 57.239 56.400 -0.162 0.000 0.809 132 E CB -0.029 29.609 29.700 -0.104 0.000 0.756 132 E HN 0.492 nan 8.360 nan 0.000 0.459 133 D N 0.293 120.560 120.400 -0.222 0.000 2.092 133 D HA -0.168 4.472 4.640 0.000 0.000 0.193 133 D C 2.168 178.323 176.300 -0.242 0.000 0.994 133 D CA 1.789 55.659 54.000 -0.216 0.000 0.828 133 D CB -0.302 40.358 40.800 -0.234 0.000 0.963 133 D HN 0.208 nan 8.370 nan 0.000 0.450 134 V N -1.096 118.577 119.914 -0.401 0.000 2.809 134 V HA -0.049 4.071 4.120 0.000 0.000 0.256 134 V C 2.013 177.988 176.094 -0.198 0.000 1.080 134 V CA 1.263 63.359 62.300 -0.339 0.000 1.102 134 V CB -0.489 30.987 31.823 -0.578 0.000 0.705 134 V HN -0.020 nan 8.190 nan 0.000 0.475 135 K N 0.328 120.603 120.400 -0.208 0.000 2.228 135 K HA -0.017 4.303 4.320 0.000 0.000 0.202 135 K C 2.221 178.758 176.600 -0.105 0.000 1.051 135 K CA 1.155 57.359 56.287 -0.139 0.000 0.960 135 K CB 0.041 32.457 32.500 -0.139 0.000 0.743 135 K HN 0.637 nan 8.250 nan 0.000 0.458 136 K N -0.077 120.240 120.400 -0.138 0.000 2.161 136 K HA -0.017 4.303 4.320 0.000 0.000 0.205 136 K C 1.827 178.253 176.600 -0.289 0.000 1.035 136 K CA 0.281 56.486 56.287 -0.137 0.000 0.970 136 K CB 0.107 32.545 32.500 -0.105 0.000 0.866 136 K HN -0.098 nan 8.250 nan 0.000 0.461 137 L N 0.571 121.644 121.223 -0.250 0.000 2.007 137 L HA -0.068 4.272 4.340 0.000 0.000 0.205 137 L C 1.478 177.997 176.870 -0.585 0.000 1.073 137 L CA 1.732 56.368 54.840 -0.340 0.000 0.744 137 L CB -0.527 41.457 42.059 -0.124 0.000 0.898 137 L HN 0.242 nan 8.230 nan 0.000 0.435 138 Y N -1.154 118.930 120.300 -0.360 0.000 2.625 138 Y HA 0.161 4.711 4.550 0.000 0.000 0.285 138 Y C 0.373 176.196 175.900 -0.128 0.000 1.168 138 Y CA -0.534 57.434 58.100 -0.220 0.000 1.250 138 Y CB -0.367 38.023 38.460 -0.117 0.000 1.130 138 Y HN 0.243 nan 8.280 nan 0.000 0.526 139 H N -1.402 117.710 119.070 0.069 0.000 2.781 139 H HA -0.217 4.339 4.556 0.000 0.000 0.301 139 H C 0.903 176.246 175.328 0.025 0.000 1.124 139 H CA 0.887 56.952 56.048 0.029 0.000 1.154 139 H CB -1.426 28.354 29.762 0.030 0.000 1.355 139 H HN 0.344 nan 8.280 nan 0.000 0.385 140 S N 0.068 115.811 115.700 0.071 0.000 2.579 140 S HA 0.200 4.670 4.470 0.000 0.000 0.275 140 S C 0.504 175.069 174.600 -0.059 0.000 1.345 140 S CA -0.309 57.906 58.200 0.025 0.000 1.031 140 S CB 1.205 64.378 63.200 -0.046 0.000 0.892 140 S HN 0.418 nan 8.310 nan 0.000 0.529 141 E N 0.868 121.014 120.200 -0.090 0.000 2.204 141 E HA 0.619 4.969 4.350 0.000 0.000 0.276 141 E C -0.937 175.344 176.600 -0.530 0.000 0.974 141 E CA -0.685 55.532 56.400 -0.304 0.000 0.815 141 E CB 1.645 31.204 29.700 -0.235 0.000 1.119 141 E HN 0.671 nan 8.360 nan 0.000 0.393 142 A N 3.471 125.853 122.820 -0.729 0.000 2.343 142 A HA 0.637 4.957 4.320 0.000 0.000 0.308 142 A C -1.434 175.682 177.584 -0.779 0.000 1.092 142 A CA -0.529 51.150 52.037 -0.597 0.000 0.751 142 A CB 0.333 19.134 19.000 -0.332 0.000 1.203 142 A HN 0.483 nan 8.150 nan 0.000 0.452 143 F N 0.689 120.434 119.950 -0.341 0.000 2.532 143 F HA 0.548 5.076 4.527 0.000 0.000 0.321 143 F C 0.608 176.338 175.800 -0.117 0.000 1.089 143 F CA -0.378 57.467 58.000 -0.259 0.000 0.926 143 F CB 2.627 41.386 39.000 -0.402 0.000 1.168 143 F HN 0.427 nan 8.300 nan 0.000 0.459 144 T N 3.313 117.931 114.554 0.106 0.000 2.744 144 T HA 0.609 4.959 4.350 0.000 0.000 0.291 144 T C -0.198 174.524 174.700 0.037 0.000 0.957 144 T CA -0.613 61.522 62.100 0.057 0.000 1.002 144 T CB 0.918 69.802 68.868 0.026 0.000 0.919 144 T HN 0.520 nan 8.240 nan 0.000 0.468 145 V N 0.999 120.879 119.914 -0.058 0.000 3.155 145 V HA 0.675 4.795 4.120 0.000 0.000 0.313 145 V C -0.594 175.343 176.094 -0.262 0.000 1.162 145 V CA -1.486 60.697 62.300 -0.196 0.000 1.048 145 V CB 2.176 33.782 31.823 -0.362 0.000 1.092 145 V HN 0.817 nan 8.190 nan 0.000 0.447 146 N N -0.074 118.478 118.700 -0.247 0.000 2.621 146 N HA 0.455 5.195 4.740 0.000 0.000 0.237 146 N C -0.540 174.892 175.510 -0.129 0.000 0.997 146 N CA -0.605 52.366 53.050 -0.132 0.000 0.918 146 N CB 0.617 39.073 38.487 -0.052 0.000 1.122 146 N HN 0.654 nan 8.380 nan 0.000 0.510 147 F N 1.529 121.513 119.950 0.055 0.000 2.802 147 F HA 0.198 4.726 4.527 0.000 0.000 0.302 147 F C 2.086 177.904 175.800 0.029 0.000 1.211 147 F CA 0.052 58.079 58.000 0.044 0.000 1.431 147 F CB 0.016 39.048 39.000 0.054 0.000 1.114 147 F HN 0.592 nan 8.300 nan 0.000 0.567 148 G N -1.269 107.622 108.800 0.151 0.000 2.453 148 G HA2 -0.164 3.796 3.960 0.000 0.000 0.215 148 G HA3 -0.164 3.796 3.960 0.000 0.000 0.215 148 G C 0.511 175.453 174.900 0.069 0.000 1.147 148 G CA 0.188 45.346 45.100 0.097 0.000 0.802 148 G HN 0.156 nan 8.290 nan 0.000 0.535 149 D N 0.448 120.878 120.400 0.051 0.000 2.639 149 D HA 0.281 4.921 4.640 0.000 0.000 0.233 149 D C 1.611 177.936 176.300 0.043 0.000 1.161 149 D CA -0.156 53.862 54.000 0.031 0.000 1.003 149 D CB 0.182 40.985 40.800 0.006 0.000 1.034 149 D HN -0.075 nan 8.370 nan 0.000 0.514 150 T N 1.808 116.401 114.554 0.065 0.000 2.653 150 T HA -0.282 4.068 4.350 0.000 0.000 0.268 150 T C 1.548 176.273 174.700 0.041 0.000 1.035 150 T CA 2.128 64.277 62.100 0.081 0.000 1.154 150 T CB 0.021 68.926 68.868 0.062 0.000 0.862 150 T HN 0.615 nan 8.240 nan 0.000 0.441 151 E N 0.956 121.165 120.200 0.016 0.000 2.268 151 E HA -0.109 4.242 4.350 0.000 0.000 0.195 151 E C 1.919 178.508 176.600 -0.018 0.000 0.995 151 E CA 1.177 57.574 56.400 -0.006 0.000 0.836 151 E CB -0.153 29.542 29.700 -0.009 0.000 0.763 151 E HN 0.420 nan 8.360 nan 0.000 0.491 152 E N 0.794 120.985 120.200 -0.015 0.000 2.318 152 E HA 0.100 4.450 4.350 0.000 0.000 0.193 152 E C 1.787 178.356 176.600 -0.052 0.000 0.998 152 E CA 1.015 57.396 56.400 -0.032 0.000 0.859 152 E CB -0.095 29.589 29.700 -0.027 0.000 0.812 152 E HN 0.331 nan 8.360 nan 0.000 0.492 153 A N 0.684 123.480 122.820 -0.039 0.000 1.935 153 A HA 0.001 4.321 4.320 0.000 0.000 0.214 153 A C 2.088 179.625 177.584 -0.079 0.000 1.178 153 A CA 1.176 53.172 52.037 -0.069 0.000 0.640 153 A CB -0.388 18.610 19.000 -0.003 0.000 0.825 153 A HN 0.188 nan 8.150 nan 0.000 0.447 154 K N 0.234 120.608 120.400 -0.043 0.000 2.063 154 K HA -0.214 4.106 4.320 0.000 0.000 0.208 154 K C 2.136 178.662 176.600 -0.123 0.000 1.048 154 K CA 1.908 58.141 56.287 -0.090 0.000 0.928 154 K CB -0.158 32.303 32.500 -0.064 0.000 0.713 154 K HN 0.427 nan 8.250 nan 0.000 0.442 155 K N 0.526 120.870 120.400 -0.094 0.000 2.025 155 K HA -0.207 4.113 4.320 0.000 0.000 0.207 155 K C 2.247 178.781 176.600 -0.110 0.000 1.049 155 K CA 1.661 57.895 56.287 -0.088 0.000 0.933 155 K CB -0.021 32.441 32.500 -0.063 0.000 0.714 155 K HN 0.234 nan 8.250 nan 0.000 0.438 156 Q N 0.331 120.054 119.800 -0.129 0.000 2.172 156 Q HA -0.070 4.270 4.340 0.000 0.000 0.200 156 Q C 2.011 177.884 176.000 -0.212 0.000 0.964 156 Q CA 0.899 56.621 55.803 -0.134 0.000 0.855 156 Q CB 0.112 28.781 28.738 -0.116 0.000 0.918 156 Q HN 0.376 nan 8.270 nan 0.000 0.444 157 I N 0.793 121.143 120.570 -0.366 0.000 2.233 157 I HA -0.247 3.923 4.170 0.000 0.000 0.243 157 I C 1.755 177.759 176.117 -0.188 0.000 1.093 157 I CA 0.713 61.687 61.300 -0.544 0.000 1.380 157 I CB -0.268 37.362 38.000 -0.617 0.000 1.067 157 I HN 0.201 nan 8.210 nan 0.000 0.413 158 N N 0.843 119.447 118.700 -0.160 0.000 2.453 158 N HA -0.147 4.593 4.740 0.000 0.000 0.183 158 N C 1.128 176.602 175.510 -0.060 0.000 1.041 158 N CA 1.057 54.047 53.050 -0.099 0.000 0.900 158 N CB -0.234 38.187 38.487 -0.110 0.000 0.961 158 N HN 0.366 nan 8.380 nan 0.000 0.443 159 D N -0.385 119.985 120.400 -0.050 0.000 2.194 159 D HA -0.110 4.530 4.640 0.000 0.000 0.204 159 D C 1.703 178.005 176.300 0.004 0.000 0.964 159 D CA 0.443 54.423 54.000 -0.033 0.000 0.846 159 D CB -0.330 40.452 40.800 -0.030 0.000 0.962 159 D HN 0.380 nan 8.370 nan 0.000 0.490 160 Y N 1.289 121.542 120.300 -0.078 0.000 2.145 160 Y HA -0.234 4.316 4.550 0.000 0.000 0.286 160 Y C 2.169 177.995 175.900 -0.125 0.000 1.145 160 Y CA 1.149 59.231 58.100 -0.030 0.000 1.148 160 Y CB -0.030 38.530 38.460 0.167 0.000 0.981 160 Y HN -0.226 nan 8.280 nan 0.000 0.507 161 V N 0.708 120.577 119.914 -0.075 0.000 2.427 161 V HA -0.274 3.846 4.120 0.000 0.000 0.248 161 V C 2.225 178.168 176.094 -0.252 0.000 1.051 161 V CA 2.208 64.385 62.300 -0.205 0.000 1.048 161 V CB -0.604 31.231 31.823 0.020 0.000 0.666 161 V HN 0.480 nan 8.190 nan 0.000 0.456 162 E N 0.166 120.265 120.200 -0.167 0.000 2.106 162 E HA -0.262 4.088 4.350 0.000 0.000 0.192 162 E C 2.272 178.732 176.600 -0.234 0.000 0.984 162 E CA 1.312 57.615 56.400 -0.162 0.000 0.806 162 E CB -0.017 29.620 29.700 -0.105 0.000 0.750 162 E HN 0.527 nan 8.360 nan 0.000 0.458 163 K N -0.775 119.469 120.400 -0.260 0.000 2.155 163 K HA -0.046 4.274 4.320 0.000 0.000 0.203 163 K C 1.918 178.263 176.600 -0.425 0.000 1.052 163 K CA 1.085 57.211 56.287 -0.268 0.000 0.948 163 K CB -0.025 32.374 32.500 -0.168 0.000 0.728 163 K HN 0.196 nan 8.250 nan 0.000 0.448 164 G N -0.384 107.978 108.800 -0.730 0.000 2.411 164 G HA2 -0.168 3.792 3.960 0.000 0.000 0.213 164 G HA3 -0.168 3.792 3.960 0.000 0.000 0.213 164 G C 1.305 175.807 174.900 -0.664 0.000 1.166 164 G CA 1.073 45.506 45.100 -1.112 0.000 0.802 164 G HN 0.448 nan 8.290 nan 0.000 0.533 165 T N -1.116 113.136 114.554 -0.504 0.000 3.219 165 T HA 0.177 4.527 4.350 0.000 0.000 0.249 165 T C 0.874 175.329 174.700 -0.409 0.000 1.099 165 T CA 0.375 62.351 62.100 -0.207 0.000 0.988 165 T CB -0.288 68.577 68.868 -0.006 0.000 0.999 165 T HN 0.452 nan 8.240 nan 0.000 0.550 166 Q N 0.370 119.841 119.800 -0.547 0.000 2.411 166 Q HA -0.260 4.080 4.340 0.000 0.000 0.305 166 Q C 1.135 176.983 176.000 -0.254 0.000 1.273 166 Q CA 0.675 56.190 55.803 -0.480 0.000 0.895 166 Q CB -2.320 25.954 28.738 -0.772 0.000 1.198 166 Q HN 1.110 nan 8.270 nan 0.000 0.470 167 G N -0.789 107.905 108.800 -0.177 0.000 2.176 167 G HA2 -0.299 3.661 3.960 0.000 0.000 0.232 167 G HA3 -0.299 3.661 3.960 0.000 0.000 0.232 167 G C 0.730 175.605 174.900 -0.041 0.000 0.986 167 G CA 0.376 45.418 45.100 -0.096 0.000 0.643 167 G HN 0.340 nan 8.290 nan 0.000 0.522 168 K N -0.367 120.027 120.400 -0.010 0.000 2.262 168 K HA 0.293 4.613 4.320 0.000 0.000 0.200 168 K C 0.831 177.458 176.600 0.045 0.000 1.049 168 K CA 0.664 56.984 56.287 0.054 0.000 0.979 168 K CB 0.475 33.067 32.500 0.153 0.000 0.773 168 K HN 0.433 nan 8.250 nan 0.000 0.474 169 I N 2.111 122.698 120.570 0.027 0.000 2.420 169 I HA 0.059 4.230 4.170 0.000 0.000 0.282 169 I C 0.753 176.862 176.117 -0.014 0.000 1.019 169 I CA -0.153 61.161 61.300 0.023 0.000 1.130 169 I CB 1.781 39.818 38.000 0.061 0.000 1.262 169 I HN -0.197 nan 8.210 nan 0.000 0.454 170 V N 1.122 121.023 119.914 -0.021 0.000 3.572 170 V HA 0.205 4.325 4.120 0.000 0.000 0.260 170 V C 0.487 176.553 176.094 -0.047 0.000 1.324 170 V CA 0.389 62.666 62.300 -0.040 0.000 1.068 170 V CB 0.193 31.993 31.823 -0.038 0.000 0.837 170 V HN 0.746 nan 8.190 nan 0.000 0.450 171 D N 0.450 120.824 120.400 -0.042 0.000 2.886 171 D HA 0.189 4.830 4.640 0.000 0.000 0.355 171 D C 1.033 177.293 176.300 -0.066 0.000 1.274 171 D CA -0.382 53.583 54.000 -0.058 0.000 0.836 171 D CB 1.439 42.210 40.800 -0.048 0.000 1.109 171 D HN 0.290 nan 8.370 nan 0.000 0.488 172 L N 0.692 121.869 121.223 -0.076 0.000 2.044 172 L HA 0.041 4.381 4.340 0.000 0.000 0.205 172 L C 0.199 176.964 176.870 -0.176 0.000 1.075 172 L CA 1.534 56.332 54.840 -0.069 0.000 0.747 172 L CB 0.122 42.168 42.059 -0.022 0.000 0.903 172 L HN 0.039 nan 8.230 nan 0.000 0.435 173 V N 1.175 120.907 119.914 -0.304 0.000 2.304 173 V HA 0.204 4.325 4.120 0.000 0.000 0.269 173 V C 0.955 176.908 176.094 -0.236 0.000 1.036 173 V CA -0.385 61.643 62.300 -0.454 0.000 0.840 173 V CB 0.605 32.006 31.823 -0.703 0.000 1.036 173 V HN 0.296 nan 8.190 nan 0.000 0.466 174 K N 2.364 122.675 120.400 -0.148 0.000 2.099 174 K HA 0.172 4.492 4.320 0.000 0.000 0.203 174 K C 0.342 176.903 176.600 -0.065 0.000 1.047 174 K CA 0.701 56.937 56.287 -0.085 0.000 0.963 174 K CB 0.450 32.921 32.500 -0.049 0.000 0.759 174 K HN 0.607 nan 8.250 nan 0.000 0.451 175 E N 1.706 121.877 120.200 -0.047 0.000 2.183 175 E HA 0.145 4.495 4.350 0.000 0.000 0.250 175 E C -1.479 175.121 176.600 0.001 0.000 0.901 175 E CA -0.452 55.939 56.400 -0.015 0.000 0.741 175 E CB 1.226 30.932 29.700 0.009 0.000 1.182 175 E HN -0.040 nan 8.360 nan 0.000 0.425 176 L N 2.785 124.001 121.223 -0.011 0.000 2.292 176 L HA 0.265 4.605 4.340 0.000 0.000 0.284 176 L C -0.270 176.616 176.870 0.026 0.000 1.065 176 L CA -0.196 54.657 54.840 0.022 0.000 0.806 176 L CB 1.052 43.121 42.059 0.015 0.000 1.175 176 L HN 0.309 nan 8.230 nan 0.000 0.431 177 D N 2.402 122.812 120.400 0.017 0.000 2.341 177 D HA 0.186 4.826 4.640 0.000 0.000 0.245 177 D C 1.034 177.322 176.300 -0.021 0.000 1.106 177 D CA 0.034 54.027 54.000 -0.011 0.000 0.905 177 D CB 1.066 41.844 40.800 -0.036 0.000 1.202 177 D HN 0.529 nan 8.370 nan 0.000 0.426 178 R N 1.686 122.184 120.500 -0.003 0.000 2.096 178 R HA -0.065 4.275 4.340 0.000 0.000 0.235 178 R C 0.307 176.611 176.300 0.006 0.000 1.127 178 R CA 0.897 57.007 56.100 0.018 0.000 0.968 178 R CB 0.023 30.335 30.300 0.019 0.000 0.861 178 R HN 0.498 nan 8.270 nan 0.000 0.440 179 D N 0.843 121.224 120.400 -0.032 0.000 2.460 179 D HA 0.058 4.698 4.640 0.000 0.000 0.229 179 D C -0.400 175.828 176.300 -0.120 0.000 1.170 179 D CA 0.313 54.288 54.000 -0.043 0.000 0.827 179 D CB 0.391 41.169 40.800 -0.035 0.000 0.973 179 D HN 0.034 nan 8.370 nan 0.000 0.496 180 T N -0.053 114.357 114.554 -0.240 0.000 2.901 180 T HA 0.121 4.471 4.350 0.000 0.000 0.301 180 T C 1.716 176.070 174.700 -0.578 0.000 1.012 180 T CA -0.228 61.560 62.100 -0.520 0.000 1.135 180 T CB 2.248 70.627 68.868 -0.816 0.000 0.936 180 T HN -0.157 nan 8.240 nan 0.000 0.539 181 V N 2.707 122.387 119.914 -0.391 0.000 3.048 181 V HA 0.334 4.454 4.120 0.000 0.000 0.241 181 V C 0.037 176.249 176.094 0.197 0.000 1.129 181 V CA 0.535 62.811 62.300 -0.039 0.000 1.128 181 V CB -0.267 31.571 31.823 0.025 0.000 0.849 181 V HN 0.905 nan 8.190 nan 0.000 0.475 182 F N -1.221 118.666 119.950 -0.106 0.000 2.668 182 F HA 0.890 5.417 4.527 0.000 0.000 0.309 182 F C -0.889 174.926 175.800 0.025 0.000 1.117 182 F CA -1.278 56.785 58.000 0.105 0.000 0.951 182 F CB 1.211 40.298 39.000 0.147 0.000 1.323 182 F HN -0.134 nan 8.300 nan 0.000 0.451 183 A N 3.083 126.148 122.820 0.409 0.000 2.343 183 A HA 0.727 5.047 4.320 0.000 0.000 0.308 183 A C -1.990 175.893 177.584 0.500 0.000 1.092 183 A CA -0.722 51.496 52.037 0.303 0.000 0.751 183 A CB 1.440 20.730 19.000 0.483 0.000 1.203 183 A HN 1.037 nan 8.150 nan 0.000 0.452 184 L N 3.872 125.265 121.223 0.283 0.000 2.280 184 L HA 0.649 4.989 4.340 0.000 0.000 0.287 184 L C -1.310 175.727 176.870 0.278 0.000 1.023 184 L CA -0.570 54.445 54.840 0.292 0.000 0.819 184 L CB 1.274 43.439 42.059 0.176 0.000 1.212 184 L HN 0.492 nan 8.230 nan 0.000 0.420 185 V N 4.250 124.421 119.914 0.429 0.000 2.680 185 V HA 0.538 4.658 4.120 0.000 0.000 0.309 185 V C -0.639 175.754 176.094 0.497 0.000 1.052 185 V CA -0.700 61.911 62.300 0.517 0.000 0.908 185 V CB 2.257 34.493 31.823 0.689 0.000 1.001 185 V HN 0.895 nan 8.190 nan 0.000 0.431 186 N N 2.526 121.502 118.700 0.460 0.000 2.329 186 N HA 0.697 5.437 4.740 0.000 0.000 0.282 186 N C -1.299 174.467 175.510 0.426 0.000 1.198 186 N CA -0.690 52.599 53.050 0.397 0.000 0.790 186 N CB 2.419 41.064 38.487 0.264 0.000 1.579 186 N HN 0.655 nan 8.380 nan 0.000 0.475 187 Y N 0.436 120.894 120.300 0.263 0.000 2.634 187 Y HA 0.777 5.327 4.550 0.000 0.000 0.340 187 Y C -1.335 174.693 175.900 0.213 0.000 1.058 187 Y CA -1.319 56.912 58.100 0.218 0.000 1.081 187 Y CB 1.381 39.917 38.460 0.127 0.000 1.295 187 Y HN 0.606 nan 8.280 nan 0.000 0.487 188 I N 2.428 123.208 120.570 0.349 0.000 2.644 188 I HA 0.515 4.685 4.170 0.000 0.000 0.291 188 I C -2.390 173.978 176.117 0.419 0.000 1.180 188 I CA -0.907 60.560 61.300 0.278 0.000 1.040 188 I CB 1.959 40.073 38.000 0.190 0.000 1.255 188 I HN 0.745 nan 8.210 nan 0.000 0.422 189 F N 8.909 129.008 119.950 0.249 0.000 2.539 189 F HA 0.570 5.097 4.527 0.000 0.000 0.328 189 F C -2.019 173.916 175.800 0.225 0.000 1.148 189 F CA -0.837 57.296 58.000 0.223 0.000 0.940 189 F CB 1.476 40.594 39.000 0.197 0.000 1.194 189 F HN 0.335 nan 8.300 nan 0.000 0.438 190 F N 7.297 126.801 119.950 -0.742 0.000 2.477 190 F HA 0.560 5.088 4.527 0.000 0.000 0.335 190 F C -1.293 174.015 175.800 -0.821 0.000 1.130 190 F CA -0.900 56.729 58.000 -0.618 0.000 0.948 190 F CB 1.227 40.022 39.000 -0.341 0.000 1.154 190 F HN 0.520 nan 8.300 nan 0.000 0.439 191 K N 4.948 124.706 120.400 -1.069 0.000 2.640 191 K HA 0.674 4.994 4.320 0.000 0.000 0.245 191 K C -1.045 175.068 176.600 -0.812 0.000 0.962 191 K CA -0.490 55.236 56.287 -0.934 0.000 0.896 191 K CB 1.103 33.312 32.500 -0.485 0.000 1.147 191 K HN 0.903 nan 8.250 nan 0.000 0.445 192 G N 2.808 110.981 108.800 -1.045 0.000 2.642 192 G HA2 0.431 4.391 3.960 0.000 0.000 0.293 192 G HA3 0.431 4.391 3.960 0.000 0.000 0.293 192 G C -1.413 173.310 174.900 -0.295 0.000 1.341 192 G CA -0.745 44.005 45.100 -0.585 0.000 0.916 192 G HN 0.414 nan 8.290 nan 0.000 0.474 193 K N -0.033 120.343 120.400 -0.040 0.000 2.118 193 K HA 0.305 4.625 4.320 0.000 0.000 0.254 193 K C -0.576 176.110 176.600 0.143 0.000 0.961 193 K CA -0.536 55.741 56.287 -0.015 0.000 0.876 193 K CB 1.961 34.481 32.500 0.033 0.000 1.077 193 K HN 0.575 nan 8.250 nan 0.000 0.440 194 W N 1.389 122.756 121.300 0.112 0.000 2.123 194 W HA -0.030 4.630 4.660 0.000 0.000 0.351 194 W C 1.406 177.931 176.519 0.010 0.000 1.292 194 W CA -0.302 57.031 57.345 -0.020 0.000 1.263 194 W CB 0.364 29.825 29.460 0.001 0.000 1.165 194 W HN 0.678 nan 8.180 nan 0.000 0.590 195 E N 0.523 120.888 120.200 0.274 0.000 2.122 195 E HA -0.105 4.245 4.350 0.000 0.000 0.190 195 E C 0.940 177.596 176.600 0.094 0.000 0.977 195 E CA 0.753 57.243 56.400 0.151 0.000 0.820 195 E CB 0.097 29.858 29.700 0.102 0.000 0.770 195 E HN 0.077 nan 8.360 nan 0.000 0.462 196 R N 1.543 122.069 120.500 0.043 0.000 2.790 196 R HA 0.194 4.534 4.340 0.000 0.000 0.274 196 R C -2.636 173.534 176.300 -0.218 0.000 1.334 196 R CA -2.318 53.731 56.100 -0.085 0.000 1.543 196 R CB 0.414 30.650 30.300 -0.107 0.000 1.154 196 R HN -0.018 nan 8.270 nan 0.000 0.601 197 P HA 0.203 nan 4.420 nan 0.000 0.279 197 P C -0.713 176.520 177.300 -0.111 0.000 1.252 197 P CA -0.283 62.855 63.100 0.063 0.000 0.811 197 P CB 0.606 32.439 31.700 0.221 0.000 1.035 198 F N 0.417 120.424 119.950 0.095 0.000 2.399 198 F HA 0.161 4.688 4.527 0.000 0.000 0.342 198 F C 1.537 177.372 175.800 0.057 0.000 1.106 198 F CA -0.187 57.839 58.000 0.043 0.000 1.196 198 F CB 0.586 39.597 39.000 0.018 0.000 1.163 198 F HN 0.273 nan 8.300 nan 0.000 0.547 199 E N 2.614 122.932 120.200 0.195 0.000 2.152 199 E HA 0.168 4.518 4.350 0.000 0.000 0.285 199 E C 0.595 177.266 176.600 0.118 0.000 1.043 199 E CA -0.195 56.277 56.400 0.120 0.000 0.839 199 E CB 1.226 30.965 29.700 0.066 0.000 1.069 199 E HN 0.491 nan 8.360 nan 0.000 0.399 200 V N 3.195 123.167 119.914 0.097 0.000 2.469 200 V HA -0.317 3.803 4.120 0.000 0.000 0.251 200 V C 1.622 177.740 176.094 0.041 0.000 1.064 200 V CA 1.838 64.180 62.300 0.070 0.000 1.066 200 V CB -0.892 30.965 31.823 0.057 0.000 0.667 200 V HN 0.467 nan 8.190 nan 0.000 0.461 201 K N 0.870 121.291 120.400 0.036 0.000 2.442 201 K HA -0.103 4.217 4.320 0.000 0.000 0.198 201 K C 1.188 177.795 176.600 0.012 0.000 1.044 201 K CA 1.326 57.625 56.287 0.019 0.000 0.948 201 K CB -0.358 32.152 32.500 0.018 0.000 0.762 201 K HN 0.510 nan 8.250 nan 0.000 0.472 202 D N -0.620 119.794 120.400 0.022 0.000 2.379 202 D HA 0.002 4.642 4.640 0.000 0.000 0.208 202 D C -0.398 175.889 176.300 -0.022 0.000 1.065 202 D CA 0.327 54.332 54.000 0.007 0.000 0.848 202 D CB 0.384 41.208 40.800 0.039 0.000 0.949 202 D HN -0.035 nan 8.370 nan 0.000 0.509 203 T N 1.158 115.701 114.554 -0.018 0.000 2.779 203 T HA 0.255 4.606 4.350 0.000 0.000 0.296 203 T C -0.077 174.589 174.700 -0.057 0.000 0.938 203 T CA -0.088 61.982 62.100 -0.050 0.000 1.119 203 T CB 1.120 69.965 68.868 -0.039 0.000 0.891 203 T HN -0.004 nan 8.240 nan 0.000 0.526 204 E N 2.304 122.455 120.200 -0.082 0.000 2.308 204 E HA 0.201 4.551 4.350 0.000 0.000 0.275 204 E C -1.004 175.550 176.600 -0.077 0.000 0.890 204 E CA -0.634 55.721 56.400 -0.076 0.000 0.754 204 E CB 1.776 31.420 29.700 -0.094 0.000 1.207 204 E HN 0.635 nan 8.360 nan 0.000 0.426 205 E N 3.343 123.510 120.200 -0.055 0.000 2.324 205 E HA 0.038 4.388 4.350 0.000 0.000 0.271 205 E C -0.621 175.954 176.600 -0.042 0.000 1.028 205 E CA 0.210 56.583 56.400 -0.046 0.000 0.890 205 E CB 0.650 30.329 29.700 -0.035 0.000 1.004 205 E HN 0.335 nan 8.360 nan 0.000 0.431 206 E N 3.043 123.222 120.200 -0.035 0.000 2.440 206 E HA 0.287 4.637 4.350 0.000 0.000 0.263 206 E C -1.115 175.474 176.600 -0.018 0.000 0.938 206 E CA -0.811 55.577 56.400 -0.021 0.000 0.831 206 E CB 0.913 30.608 29.700 -0.009 0.000 1.456 206 E HN 0.471 nan 8.360 nan 0.000 0.427 207 D N 0.367 120.743 120.400 -0.040 0.000 2.264 207 D HA 0.356 4.996 4.640 0.000 0.000 0.249 207 D C -0.874 175.343 176.300 -0.137 0.000 1.070 207 D CA 0.013 53.936 54.000 -0.128 0.000 0.912 207 D CB 0.545 41.191 40.800 -0.257 0.000 1.193 207 D HN 0.160 nan 8.370 nan 0.000 0.427 208 F N 1.356 121.119 119.950 -0.312 0.000 2.529 208 F HA 0.233 4.760 4.527 0.000 0.000 0.320 208 F C -0.183 175.440 175.800 -0.296 0.000 1.118 208 F CA -0.680 57.180 58.000 -0.233 0.000 0.915 208 F CB 1.315 40.258 39.000 -0.095 0.000 1.161 208 F HN 0.264 nan 8.300 nan 0.000 0.445 209 H N 6.902 125.912 119.070 -0.100 0.000 2.638 209 H HA 0.197 4.753 4.556 0.000 0.000 0.242 209 H C 1.206 176.559 175.328 0.042 0.000 1.610 209 H CA -0.096 55.950 56.048 -0.004 0.000 1.275 209 H CB 0.693 30.414 29.762 -0.068 0.000 1.583 209 H HN 0.552 nan 8.280 nan 0.000 0.556 210 V N 1.199 121.309 119.914 0.326 0.000 2.220 210 V HA -0.279 3.841 4.120 0.000 0.000 0.250 210 V C 1.177 177.386 176.094 0.192 0.000 1.056 210 V CA 2.090 64.585 62.300 0.325 0.000 1.016 210 V CB -0.118 31.853 31.823 0.247 0.000 0.639 210 V HN 0.557 nan 8.190 nan 0.000 0.446 211 D N -3.141 117.352 120.400 0.155 0.000 2.585 211 D HA 0.221 4.861 4.640 0.000 0.000 0.254 211 D C 0.685 177.041 176.300 0.095 0.000 1.067 211 D CA -0.554 53.511 54.000 0.108 0.000 1.090 211 D CB 1.459 42.314 40.800 0.092 0.000 1.408 211 D HN 0.019 nan 8.370 nan 0.000 0.554 212 Q N -0.291 119.547 119.800 0.065 0.000 2.369 212 Q HA -0.002 4.338 4.340 0.000 0.000 0.206 212 Q C 1.155 177.188 176.000 0.056 0.000 0.963 212 Q CA 1.085 56.916 55.803 0.047 0.000 0.894 212 Q CB 0.232 28.987 28.738 0.027 0.000 0.965 212 Q HN 0.369 nan 8.270 nan 0.000 0.475 213 V N -4.369 115.584 119.914 0.064 0.000 3.432 213 V HA 0.339 4.459 4.120 0.000 0.000 0.298 213 V C 0.196 176.333 176.094 0.071 0.000 1.464 213 V CA -0.285 62.051 62.300 0.060 0.000 1.046 213 V CB 1.082 32.931 31.823 0.043 0.000 0.887 213 V HN -0.048 nan 8.190 nan 0.000 0.441 214 T N 1.969 116.576 114.554 0.089 0.000 2.797 214 T HA 0.667 5.017 4.350 0.000 0.000 0.279 214 T C -0.309 174.460 174.700 0.115 0.000 0.991 214 T CA -0.062 62.091 62.100 0.088 0.000 0.979 214 T CB 1.700 70.617 68.868 0.082 0.000 0.943 214 T HN 0.418 nan 8.240 nan 0.000 0.444 215 T N 2.290 116.895 114.554 0.085 0.000 2.937 215 T HA 0.539 4.889 4.350 0.000 0.000 0.297 215 T C -0.661 174.055 174.700 0.026 0.000 0.991 215 T CA -0.573 61.560 62.100 0.056 0.000 0.990 215 T CB 1.336 70.234 68.868 0.051 0.000 0.991 215 T HN 0.362 nan 8.240 nan 0.000 0.440 216 V N 3.845 123.780 119.914 0.034 0.000 2.448 216 V HA 0.407 4.527 4.120 0.000 0.000 0.295 216 V C -0.042 176.051 176.094 -0.001 0.000 1.025 216 V CA -1.046 61.261 62.300 0.012 0.000 0.859 216 V CB 1.916 33.734 31.823 -0.008 0.000 0.988 216 V HN 0.728 nan 8.190 nan 0.000 0.431 217 K N 3.558 123.946 120.400 -0.021 0.000 2.297 217 K HA 0.620 4.940 4.320 0.000 0.000 0.286 217 K C -0.972 175.608 176.600 -0.034 0.000 1.053 217 K CA -0.230 56.043 56.287 -0.024 0.000 0.940 217 K CB 1.421 33.907 32.500 -0.024 0.000 1.019 217 K HN 0.442 nan 8.250 nan 0.000 0.475 218 V N 4.690 124.590 119.914 -0.023 0.000 2.789 218 V HA 0.287 4.407 4.120 0.000 0.000 0.311 218 V C -2.373 173.699 176.094 -0.037 0.000 1.073 218 V CA -2.307 59.969 62.300 -0.041 0.000 0.921 218 V CB 1.879 33.686 31.823 -0.027 0.000 1.009 218 V HN 0.718 nan 8.190 nan 0.000 0.426 219 P HA 0.183 nan 4.420 nan 0.000 0.265 219 P C -0.804 176.453 177.300 -0.071 0.000 1.222 219 P CA -0.077 62.989 63.100 -0.057 0.000 0.767 219 P CB 0.571 32.239 31.700 -0.053 0.000 0.801 220 M N 5.208 124.756 119.600 -0.087 0.000 2.101 220 M HA 0.331 4.811 4.480 0.000 0.000 0.340 220 M C -0.102 176.095 176.300 -0.172 0.000 1.057 220 M CA -0.595 54.636 55.300 -0.114 0.000 0.984 220 M CB 0.801 33.338 32.600 -0.105 0.000 1.560 220 M HN 0.222 nan 8.290 nan 0.000 0.435 221 M N 4.104 123.555 119.600 -0.247 0.000 2.243 221 M HA 0.284 4.764 4.480 0.000 0.000 0.341 221 M C -0.418 175.731 176.300 -0.252 0.000 1.130 221 M CA 0.517 55.618 55.300 -0.332 0.000 1.162 221 M CB 0.479 32.624 32.600 -0.758 0.000 1.497 221 M HN 0.476 nan 8.290 nan 0.000 0.456 222 K N 2.226 122.617 120.400 -0.015 0.000 2.482 222 K HA 0.638 4.958 4.320 0.000 0.000 0.251 222 K C -1.102 175.693 176.600 0.324 0.000 0.936 222 K CA -0.808 55.548 56.287 0.114 0.000 0.791 222 K CB 3.031 35.498 32.500 -0.056 0.000 1.213 222 K HN 0.585 nan 8.250 nan 0.000 0.428 223 R N 2.561 123.280 120.500 0.365 0.000 2.668 223 R HA 0.444 4.784 4.340 0.000 0.000 0.272 223 R C -1.905 174.549 176.300 0.258 0.000 1.019 223 R CA -0.871 55.388 56.100 0.264 0.000 0.894 223 R CB 1.365 31.782 30.300 0.194 0.000 1.228 223 R HN 0.490 nan 8.270 nan 0.000 0.460 224 L N 3.397 124.675 121.223 0.093 0.000 2.324 224 L HA 0.728 5.068 4.340 0.000 0.000 0.274 224 L C -0.712 176.059 176.870 -0.164 0.000 1.012 224 L CA 0.230 55.081 54.840 0.018 0.000 0.859 224 L CB 1.378 43.441 42.059 0.006 0.000 1.224 224 L HN 0.821 nan 8.230 nan 0.000 0.429 225 G N 3.361 111.932 108.800 -0.381 0.000 2.650 225 G HA2 0.345 4.305 3.960 0.000 0.000 0.310 225 G HA3 0.345 4.305 3.960 0.000 0.000 0.310 225 G C -1.545 172.886 174.900 -0.781 0.000 1.270 225 G CA -0.892 43.834 45.100 -0.624 0.000 0.810 225 G HN 0.287 nan 8.290 nan 0.000 0.493 226 M N 1.236 120.405 119.600 -0.718 0.000 2.289 226 M HA 0.648 5.128 4.480 0.000 0.000 0.354 226 M C -1.610 174.449 176.300 -0.401 0.000 1.210 226 M CA -0.393 54.656 55.300 -0.419 0.000 1.174 226 M CB -0.401 32.051 32.600 -0.246 0.000 1.297 226 M HN 0.229 nan 8.290 nan 0.000 0.423 227 F N 1.117 121.027 119.950 -0.067 0.000 2.497 227 F HA 0.413 4.940 4.527 0.000 0.000 0.331 227 F C 1.207 176.984 175.800 -0.039 0.000 1.060 227 F CA -1.020 56.934 58.000 -0.077 0.000 0.989 227 F CB 0.846 39.786 39.000 -0.099 0.000 1.245 227 F HN 0.409 nan 8.300 nan 0.000 0.486 228 N N 2.314 121.125 118.700 0.185 0.000 3.111 228 N HA 0.101 4.841 4.740 0.000 0.000 0.302 228 N C -0.724 174.831 175.510 0.075 0.000 1.317 228 N CA 0.161 53.268 53.050 0.096 0.000 1.151 228 N CB -0.409 38.117 38.487 0.064 0.000 1.456 228 N HN 0.560 nan 8.380 nan 0.000 0.547 229 I N 0.593 121.236 120.570 0.123 0.000 2.822 229 I HA 0.307 4.477 4.170 0.000 0.000 0.312 229 I C -0.657 175.568 176.117 0.180 0.000 1.011 229 I CA -0.467 60.915 61.300 0.136 0.000 1.105 229 I CB 1.374 39.475 38.000 0.169 0.000 1.291 229 I HN 0.272 nan 8.210 nan 0.000 0.474 230 Q N 4.244 124.169 119.800 0.207 0.000 2.841 230 Q HA 0.353 4.693 4.340 0.000 0.000 0.309 230 Q C -1.739 174.260 176.000 -0.002 0.000 0.868 230 Q CA -1.005 54.875 55.803 0.128 0.000 0.760 230 Q CB 1.573 30.344 28.738 0.055 0.000 1.454 230 Q HN 0.676 nan 8.270 nan 0.000 0.449 231 H N -0.196 118.672 119.070 -0.336 0.000 2.782 231 H HA 0.468 5.025 4.556 0.000 0.000 0.347 231 H C -1.737 173.434 175.328 -0.262 0.000 1.038 231 H CA -0.569 55.142 56.048 -0.562 0.000 1.255 231 H CB 1.721 30.696 29.762 -1.311 0.000 1.623 231 H HN 0.780 nan 8.280 nan 0.000 0.525 232 C N 6.626 125.707 119.300 -0.364 0.000 2.239 232 C HA 0.124 4.584 4.460 0.000 0.000 0.325 232 C C 1.834 176.728 174.990 -0.160 0.000 1.231 232 C CA -0.608 58.346 59.018 -0.107 0.000 1.652 232 C CB -0.151 27.610 27.740 0.035 0.000 2.284 232 C HN 0.946 nan 8.230 nan 0.000 0.499 233 K N 4.004 124.415 120.400 0.018 0.000 2.218 233 K HA -0.188 4.132 4.320 0.000 0.000 0.205 233 K C 1.675 178.294 176.600 0.031 0.000 1.046 233 K CA 1.738 58.056 56.287 0.051 0.000 0.933 233 K CB 0.040 32.575 32.500 0.058 0.000 0.728 233 K HN 0.689 nan 8.250 nan 0.000 0.454 234 K N 0.696 121.119 120.400 0.038 0.000 1.987 234 K HA -0.160 4.160 4.320 0.000 0.000 0.216 234 K C 2.080 178.775 176.600 0.159 0.000 1.051 234 K CA 1.987 58.318 56.287 0.073 0.000 0.942 234 K CB -0.341 32.180 32.500 0.034 0.000 0.722 234 K HN 0.216 nan 8.250 nan 0.000 0.444 235 L N 1.000 122.279 121.223 0.093 0.000 2.554 235 L HA 0.019 4.359 4.340 0.000 0.000 0.226 235 L C 0.267 177.230 176.870 0.154 0.000 1.137 235 L CA 0.015 54.920 54.840 0.109 0.000 0.863 235 L CB -0.133 41.978 42.059 0.087 0.000 0.985 235 L HN 0.178 nan 8.230 nan 0.000 0.451 236 S N 0.052 115.770 115.700 0.029 0.000 3.614 236 S HA -0.162 4.308 4.470 0.000 0.000 0.360 236 S C 0.225 174.745 174.600 -0.133 0.000 1.023 236 S CA 0.614 58.778 58.200 -0.060 0.000 1.114 236 S CB -1.220 61.935 63.200 -0.074 0.000 0.907 236 S HN 0.524 nan 8.310 nan 0.000 0.470 237 S N -1.130 114.347 115.700 -0.372 0.000 2.627 237 S HA 0.702 5.172 4.470 0.000 0.000 0.283 237 S C -0.510 173.739 174.600 -0.584 0.000 1.127 237 S CA -0.954 57.091 58.200 -0.258 0.000 0.863 237 S CB 0.887 64.104 63.200 0.029 0.000 1.121 237 S HN 0.431 nan 8.310 nan 0.000 0.479 238 W N 1.076 122.304 121.300 -0.121 0.000 2.313 238 W HA 0.597 5.258 4.660 0.000 0.000 0.328 238 W C -0.645 175.803 176.519 -0.119 0.000 1.197 238 W CA -0.308 57.006 57.345 -0.052 0.000 1.235 238 W CB 0.710 30.192 29.460 0.035 0.000 1.158 238 W HN 0.245 nan 8.180 nan 0.000 0.578 239 V N 4.760 124.702 119.914 0.048 0.000 2.525 239 V HA 0.350 4.471 4.120 0.000 0.000 0.299 239 V C -1.110 174.868 176.094 -0.194 0.000 1.034 239 V CA -0.979 61.153 62.300 -0.281 0.000 0.863 239 V CB 1.283 32.710 31.823 -0.661 0.000 0.999 239 V HN 0.294 nan 8.190 nan 0.000 0.423 240 L N 6.589 127.702 121.223 -0.183 0.000 2.333 240 L HA 0.750 5.090 4.340 0.000 0.000 0.280 240 L C -1.148 175.690 176.870 -0.054 0.000 1.004 240 L CA -0.266 54.520 54.840 -0.091 0.000 0.820 240 L CB 1.557 43.553 42.059 -0.105 0.000 1.247 240 L HN 0.533 nan 8.230 nan 0.000 0.416 241 L N 6.123 127.314 121.223 -0.054 0.000 2.298 241 L HA 0.558 4.899 4.340 0.000 0.000 0.284 241 L C -0.448 176.435 176.870 0.022 0.000 1.013 241 L CA -0.048 54.785 54.840 -0.011 0.000 0.824 241 L CB 1.619 43.666 42.059 -0.020 0.000 1.221 241 L HN 0.524 nan 8.230 nan 0.000 0.418 242 M N 3.717 123.353 119.600 0.059 0.000 2.066 242 M HA 0.356 4.837 4.480 0.000 0.000 0.340 242 M C -0.277 176.056 176.300 0.055 0.000 1.053 242 M CA -0.455 54.841 55.300 -0.006 0.000 0.983 242 M CB 1.362 33.938 32.600 -0.040 0.000 1.520 242 M HN 0.460 nan 8.290 nan 0.000 0.428 243 K N 2.340 122.778 120.400 0.064 0.000 2.185 243 K HA 0.344 4.664 4.320 0.000 0.000 0.271 243 K C -0.981 175.696 176.600 0.128 0.000 1.013 243 K CA -0.158 56.206 56.287 0.128 0.000 0.943 243 K CB 0.936 33.514 32.500 0.130 0.000 0.998 243 K HN 0.386 nan 8.250 nan 0.000 0.468 244 Y N 1.158 121.648 120.300 0.315 0.000 2.335 244 Y HA 0.169 4.719 4.550 0.000 0.000 0.323 244 Y C 0.573 176.577 175.900 0.174 0.000 1.224 244 Y CA -0.746 57.509 58.100 0.259 0.000 1.241 244 Y CB 0.702 39.291 38.460 0.215 0.000 1.235 244 Y HN 0.275 nan 8.280 nan 0.000 0.492 245 L N 3.315 124.710 121.223 0.286 0.000 2.515 245 L HA 0.327 4.667 4.340 0.000 0.000 0.281 245 L C 0.677 177.645 176.870 0.164 0.000 1.131 245 L CA 0.497 55.445 54.840 0.180 0.000 0.905 245 L CB -1.016 41.121 42.059 0.129 0.000 1.246 245 L HN 0.970 nan 8.230 nan 0.000 0.463 246 G N 3.084 111.976 108.800 0.152 0.000 2.373 246 G HA2 -0.202 3.758 3.960 0.000 0.000 0.634 246 G HA3 -0.202 3.758 3.960 0.000 0.000 0.634 246 G C -0.311 174.679 174.900 0.149 0.000 1.267 246 G CA -0.841 44.336 45.100 0.128 0.000 1.008 246 G HN 0.471 nan 8.290 nan 0.000 0.497 247 N N 1.537 120.305 118.700 0.113 0.000 2.843 247 N HA 0.504 5.244 4.740 0.000 0.000 0.284 247 N C 0.404 175.969 175.510 0.092 0.000 1.274 247 N CA 0.924 54.028 53.050 0.089 0.000 1.045 247 N CB 0.386 38.901 38.487 0.048 0.000 1.370 247 N HN 1.010 nan 8.380 nan 0.000 0.525 248 A N -0.684 122.239 122.820 0.171 0.000 2.430 248 A HA 0.854 5.174 4.320 0.000 0.000 0.300 248 A C -0.311 177.499 177.584 0.377 0.000 1.124 248 A CA -0.403 51.746 52.037 0.187 0.000 0.766 248 A CB 1.668 20.740 19.000 0.121 0.000 1.328 248 A HN 0.075 nan 8.150 nan 0.000 0.424 249 T N 0.251 115.025 114.554 0.367 0.000 3.097 249 T HA 0.611 4.961 4.350 0.000 0.000 0.332 249 T C -0.719 174.179 174.700 0.330 0.000 1.269 249 T CA 0.189 62.514 62.100 0.375 0.000 1.076 249 T CB 1.512 70.497 68.868 0.196 0.000 1.209 249 T HN 1.504 nan 8.240 nan 0.000 0.474 250 A N 3.412 126.430 122.820 0.331 0.000 2.305 250 A HA 0.904 5.224 4.320 0.000 0.000 0.322 250 A C -0.577 176.955 177.584 -0.087 0.000 1.187 250 A CA -0.608 51.517 52.037 0.148 0.000 0.825 250 A CB 0.292 19.457 19.000 0.276 0.000 1.164 250 A HN 0.812 nan 8.150 nan 0.000 0.498 251 I N 1.979 122.388 120.570 -0.268 0.000 2.466 251 I HA 0.406 4.577 4.170 0.000 0.000 0.289 251 I C -1.322 174.491 176.117 -0.507 0.000 1.026 251 I CA -0.167 60.942 61.300 -0.318 0.000 1.078 251 I CB 1.662 39.532 38.000 -0.217 0.000 1.249 251 I HN 0.552 nan 8.210 nan 0.000 0.429 252 F N 5.356 125.123 119.950 -0.305 0.000 2.492 252 F HA 0.598 5.125 4.527 0.000 0.000 0.327 252 F C -0.509 175.034 175.800 -0.428 0.000 1.079 252 F CA -0.623 57.261 58.000 -0.193 0.000 0.967 252 F CB 1.516 40.455 39.000 -0.100 0.000 1.169 252 F HN 0.148 nan 8.300 nan 0.000 0.472 253 F N 3.356 123.423 119.950 0.194 0.000 2.539 253 F HA 0.467 4.994 4.527 0.000 0.000 0.328 253 F C -0.878 175.002 175.800 0.132 0.000 1.148 253 F CA -0.764 57.299 58.000 0.106 0.000 0.940 253 F CB 1.677 40.710 39.000 0.054 0.000 1.194 253 F HN 0.158 nan 8.300 nan 0.000 0.438 254 L N 7.375 128.765 121.223 0.277 0.000 2.295 254 L HA 0.638 4.978 4.340 0.000 0.000 0.281 254 L C -2.520 174.489 176.870 0.231 0.000 1.018 254 L CA -2.366 52.614 54.840 0.234 0.000 0.841 254 L CB 0.832 43.002 42.059 0.186 0.000 1.218 254 L HN 0.161 nan 8.230 nan 0.000 0.424 255 P HA 0.165 nan 4.420 nan 0.000 0.275 255 P C -0.922 176.463 177.300 0.142 0.000 1.227 255 P CA -0.310 62.877 63.100 0.145 0.000 0.781 255 P CB 0.681 32.456 31.700 0.125 0.000 0.906 256 D N 0.830 121.309 120.400 0.132 0.000 2.449 256 D HA -0.024 4.617 4.640 0.000 0.000 0.236 256 D C 0.590 176.934 176.300 0.072 0.000 1.149 256 D CA 0.316 54.388 54.000 0.121 0.000 0.878 256 D CB 0.216 41.077 40.800 0.102 0.000 1.198 256 D HN 0.416 nan 8.370 nan 0.000 0.446 257 E N 0.267 120.500 120.200 0.055 0.000 2.498 257 E HA 0.173 4.524 4.350 0.000 0.000 0.252 257 E C 0.924 177.536 176.600 0.020 0.000 1.025 257 E CA 0.500 56.917 56.400 0.028 0.000 0.938 257 E CB -0.164 29.541 29.700 0.008 0.000 0.947 257 E HN 0.647 nan 8.360 nan 0.000 0.478 258 G N 4.929 113.744 108.800 0.026 0.000 2.254 258 G HA2 -0.216 3.744 3.960 0.000 0.000 0.225 258 G HA3 -0.216 3.744 3.960 0.000 0.000 0.225 258 G C 0.638 175.557 174.900 0.031 0.000 1.003 258 G CA 0.009 45.122 45.100 0.022 0.000 0.622 258 G HN 0.508 nan 8.290 nan 0.000 0.507 259 K N 0.515 120.939 120.400 0.038 0.000 2.577 259 K HA 0.436 4.756 4.320 0.000 0.000 0.210 259 K C 1.792 178.462 176.600 0.117 0.000 1.048 259 K CA -0.047 56.275 56.287 0.059 0.000 1.188 259 K CB 0.606 33.115 32.500 0.015 0.000 0.910 259 K HN 0.437 nan 8.250 nan 0.000 0.483 260 L N 1.071 122.353 121.223 0.098 0.000 2.044 260 L HA -0.098 4.242 4.340 0.000 0.000 0.205 260 L C 1.881 178.813 176.870 0.103 0.000 1.075 260 L CA 1.863 56.766 54.840 0.104 0.000 0.747 260 L CB -0.103 42.017 42.059 0.102 0.000 0.903 260 L HN 0.177 nan 8.230 nan 0.000 0.435 261 Q N -1.650 118.212 119.800 0.103 0.000 2.297 261 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 261 Q C 1.979 178.026 176.000 0.078 0.000 0.962 261 Q CA 1.271 57.128 55.803 0.089 0.000 0.879 261 Q CB -0.242 28.544 28.738 0.081 0.000 0.947 261 Q HN 0.691 nan 8.270 nan 0.000 0.462 262 H N 1.042 120.113 119.070 0.001 0.000 2.326 262 H HA -0.141 4.415 4.556 0.000 0.000 0.301 262 H C 1.938 177.236 175.328 -0.050 0.000 1.081 262 H CA 1.389 57.425 56.048 -0.019 0.000 1.334 262 H CB -0.101 29.653 29.762 -0.013 0.000 1.385 262 H HN 0.165 nan 8.280 nan 0.000 0.504 263 L N 1.074 122.316 121.223 0.031 0.000 2.081 263 L HA -0.176 4.164 4.340 0.000 0.000 0.212 263 L C 1.825 178.558 176.870 -0.228 0.000 1.080 263 L CA 2.038 56.826 54.840 -0.087 0.000 0.754 263 L CB -0.601 41.451 42.059 -0.011 0.000 0.893 263 L HN 0.459 nan 8.230 nan 0.000 0.433 264 E N -0.935 119.173 120.200 -0.154 0.000 2.152 264 E HA -0.127 4.223 4.350 0.000 0.000 0.192 264 E C 1.639 178.108 176.600 -0.219 0.000 0.983 264 E CA 0.953 57.240 56.400 -0.189 0.000 0.818 264 E CB -0.139 29.561 29.700 -0.000 0.000 0.758 264 E HN 0.582 nan 8.360 nan 0.000 0.467 265 N N 0.733 119.315 118.700 -0.196 0.000 2.416 265 N HA -0.087 4.653 4.740 0.000 0.000 0.177 265 N C 1.386 176.723 175.510 -0.288 0.000 1.036 265 N CA 0.638 53.569 53.050 -0.198 0.000 0.901 265 N CB 0.186 38.585 38.487 -0.146 0.000 0.976 265 N HN 0.067 nan 8.380 nan 0.000 0.444 266 E N 0.604 120.577 120.200 -0.378 0.000 2.371 266 E HA 0.168 4.518 4.350 0.000 0.000 0.194 266 E C 0.088 176.463 176.600 -0.376 0.000 1.012 266 E CA -0.092 56.082 56.400 -0.377 0.000 0.860 266 E CB 0.030 29.461 29.700 -0.448 0.000 0.811 266 E HN 0.237 nan 8.360 nan 0.000 0.502 267 L N 1.031 121.955 121.223 -0.499 0.000 2.559 267 L HA 0.050 4.390 4.340 0.000 0.000 0.274 267 L C -0.266 176.086 176.870 -0.863 0.000 1.205 267 L CA 0.711 55.094 54.840 -0.761 0.000 0.907 267 L CB 0.446 41.857 42.059 -1.081 0.000 1.153 267 L HN -0.055 nan 8.230 nan 0.000 0.490 268 T N 1.411 115.573 114.554 -0.654 0.000 3.041 268 T HA 0.104 4.455 4.350 0.000 0.000 0.321 268 T C 0.620 175.309 174.700 -0.018 0.000 1.184 268 T CA -0.569 61.355 62.100 -0.293 0.000 1.050 268 T CB 1.375 70.147 68.868 -0.161 0.000 1.159 268 T HN 0.663 nan 8.240 nan 0.000 0.469 269 H N 2.937 122.142 119.070 0.224 0.000 2.297 269 H HA -0.236 4.320 4.556 0.000 0.000 0.289 269 H C 1.341 176.727 175.328 0.096 0.000 1.105 269 H CA 3.008 59.205 56.048 0.249 0.000 1.219 269 H CB 0.155 30.016 29.762 0.166 0.000 1.351 269 H HN 0.768 nan 8.280 nan 0.000 0.481 270 D N 0.255 120.570 120.400 -0.141 0.000 2.264 270 D HA -0.098 4.542 4.640 0.000 0.000 0.208 270 D C 2.363 178.497 176.300 -0.277 0.000 0.966 270 D CA 1.060 54.911 54.000 -0.248 0.000 0.864 270 D CB -0.667 40.096 40.800 -0.062 0.000 0.933 270 D HN 0.521 nan 8.370 nan 0.000 0.499 271 I N -0.174 120.253 120.570 -0.239 0.000 2.315 271 I HA -0.177 3.994 4.170 0.000 0.000 0.248 271 I C 1.736 177.615 176.117 -0.396 0.000 1.117 271 I CA 0.496 61.590 61.300 -0.344 0.000 1.404 271 I CB -0.157 37.697 38.000 -0.243 0.000 1.071 271 I HN -0.051 nan 8.210 nan 0.000 0.419 272 I N 0.875 121.373 120.570 -0.120 0.000 2.286 272 I HA -0.232 3.938 4.170 0.000 0.000 0.248 272 I C 2.512 178.613 176.117 -0.028 0.000 1.115 272 I CA 1.778 63.137 61.300 0.098 0.000 1.392 272 I CB -0.774 37.324 38.000 0.163 0.000 1.065 272 I HN 0.191 nan 8.210 nan 0.000 0.418 273 T N -0.251 114.167 114.554 -0.227 0.000 2.904 273 T HA -0.072 4.278 4.350 0.000 0.000 0.267 273 T C 1.951 176.588 174.700 -0.104 0.000 1.059 273 T CA 0.619 62.622 62.100 -0.162 0.000 1.137 273 T CB -0.040 68.677 68.868 -0.251 0.000 0.879 273 T HN 0.135 nan 8.240 nan 0.000 0.467 274 K N 1.055 121.332 120.400 -0.206 0.000 2.026 274 K HA 0.014 4.334 4.320 0.000 0.000 0.208 274 K C 1.898 178.439 176.600 -0.099 0.000 1.048 274 K CA 1.125 57.283 56.287 -0.215 0.000 0.929 274 K CB -0.702 31.562 32.500 -0.394 0.000 0.713 274 K HN 0.323 nan 8.250 nan 0.000 0.439 275 F N 0.945 120.895 119.950 0.000 0.000 2.161 275 F HA -0.127 4.400 4.527 0.000 0.000 0.300 275 F C 2.242 178.051 175.800 0.014 0.000 1.089 275 F CA 0.658 58.663 58.000 0.010 0.000 1.282 275 F CB -0.778 38.231 39.000 0.014 0.000 1.010 275 F HN -0.075 nan 8.300 nan 0.000 0.485 276 L N -0.543 120.801 121.223 0.201 0.000 2.376 276 L HA -0.097 4.243 4.340 0.000 0.000 0.219 276 L C 1.963 178.892 176.870 0.097 0.000 1.133 276 L CA 1.312 56.232 54.840 0.133 0.000 0.816 276 L CB -0.446 41.673 42.059 0.101 0.000 0.933 276 L HN 0.102 nan 8.230 nan 0.000 0.449 277 E N -1.361 118.887 120.200 0.080 0.000 2.340 277 E HA -0.010 4.340 4.350 0.000 0.000 0.194 277 E C 0.672 177.313 176.600 0.068 0.000 0.996 277 E CA -0.204 56.232 56.400 0.060 0.000 0.869 277 E CB 0.150 29.870 29.700 0.033 0.000 0.835 277 E HN 0.391 nan 8.360 nan 0.000 0.493 278 N N 1.572 120.329 118.700 0.095 0.000 2.497 278 N HA -0.039 4.702 4.740 0.000 0.000 0.268 278 N C -0.208 175.355 175.510 0.087 0.000 1.171 278 N CA 0.461 53.570 53.050 0.098 0.000 0.948 278 N CB 0.673 39.244 38.487 0.140 0.000 1.069 278 N HN 0.025 nan 8.380 nan 0.000 0.460 279 E N 1.452 121.693 120.200 0.068 0.000 2.812 279 E HA 0.112 4.462 4.350 0.000 0.000 0.211 279 E C -1.217 175.413 176.600 0.051 0.000 0.986 279 E CA -0.406 56.029 56.400 0.059 0.000 1.119 279 E CB 0.537 30.268 29.700 0.053 0.000 1.046 279 E HN 0.569 nan 8.360 nan 0.000 0.474 280 D N 1.631 122.064 120.400 0.055 0.000 2.317 280 D HA 0.127 4.767 4.640 0.000 0.000 0.252 280 D C 0.064 176.395 176.300 0.052 0.000 1.174 280 D CA 0.131 54.160 54.000 0.048 0.000 0.866 280 D CB 0.837 41.666 40.800 0.049 0.000 1.127 280 D HN -0.022 nan 8.370 nan 0.000 0.467 281 R N 1.911 122.434 120.500 0.038 0.000 2.349 281 R HA 0.448 4.788 4.340 0.000 0.000 0.299 281 R C 0.272 176.593 176.300 0.035 0.000 1.027 281 R CA -0.708 55.413 56.100 0.035 0.000 0.958 281 R CB 1.493 31.793 30.300 0.000 0.000 1.047 281 R HN 0.209 nan 8.270 nan 0.000 0.468 282 R N 0.664 121.198 120.500 0.056 0.000 2.664 282 R HA 0.269 4.609 4.340 0.000 0.000 0.286 282 R C -0.849 175.466 176.300 0.024 0.000 0.967 282 R CA -0.287 55.849 56.100 0.060 0.000 0.933 282 R CB 1.652 32.026 30.300 0.124 0.000 1.146 282 R HN 0.528 nan 8.270 nan 0.000 0.468 283 S N 1.428 117.126 115.700 -0.003 0.000 2.565 283 S HA 0.748 5.218 4.470 0.000 0.000 0.274 283 S C -0.863 173.741 174.600 0.006 0.000 1.309 283 S CA 0.136 58.308 58.200 -0.046 0.000 1.043 283 S CB 1.356 64.520 63.200 -0.060 0.000 0.939 283 S HN 0.724 nan 8.310 nan 0.000 0.504 284 A N 1.745 124.575 122.820 0.016 0.000 2.599 284 A HA 0.708 5.029 4.320 0.000 0.000 0.290 284 A C -0.735 176.904 177.584 0.090 0.000 1.101 284 A CA -0.659 51.408 52.037 0.050 0.000 0.674 284 A CB 1.213 20.241 19.000 0.047 0.000 1.277 284 A HN 0.588 nan 8.150 nan 0.000 0.419 285 S N 0.377 116.087 115.700 0.016 0.000 2.434 285 S HA 0.520 4.991 4.470 0.000 0.000 0.318 285 S C -0.990 173.601 174.600 -0.015 0.000 1.062 285 S CA -0.336 57.889 58.200 0.042 0.000 1.116 285 S CB -0.520 62.674 63.200 -0.011 0.000 0.977 285 S HN 1.097 nan 8.310 nan 0.000 0.480 286 L N 6.847 128.143 121.223 0.121 0.000 2.287 286 L HA 0.530 4.870 4.340 0.000 0.000 0.287 286 L C -0.838 176.119 176.870 0.144 0.000 1.022 286 L CA -0.066 54.757 54.840 -0.027 0.000 0.814 286 L CB 0.909 42.814 42.059 -0.257 0.000 1.217 286 L HN 0.718 nan 8.230 nan 0.000 0.420 287 H N 6.660 125.638 119.070 -0.153 0.000 2.638 287 H HA 0.566 5.122 4.556 0.000 0.000 0.317 287 H C -0.835 174.355 175.328 -0.230 0.000 1.006 287 H CA -0.898 55.057 56.048 -0.154 0.000 1.222 287 H CB 1.449 31.142 29.762 -0.116 0.000 1.419 287 H HN 0.643 nan 8.280 nan 0.000 0.489 288 L N 1.977 123.074 121.223 -0.210 0.000 2.422 288 L HA 0.694 5.034 4.340 0.000 0.000 0.264 288 L C -3.011 173.716 176.870 -0.238 0.000 0.984 288 L CA -2.464 52.224 54.840 -0.254 0.000 0.819 288 L CB 2.662 44.469 42.059 -0.419 0.000 1.330 288 L HN 0.245 nan 8.230 nan 0.000 0.410 289 P HA 0.093 nan 4.420 nan 0.000 0.270 289 P C -1.511 175.733 177.300 -0.092 0.000 1.223 289 P CA -0.119 62.947 63.100 -0.057 0.000 0.785 289 P CB 0.392 32.111 31.700 0.032 0.000 0.923 290 K N 1.906 122.257 120.400 -0.082 0.000 2.156 290 K HA 0.611 4.931 4.320 0.000 0.000 0.271 290 K C -0.898 175.678 176.600 -0.040 0.000 0.995 290 K CA -0.786 55.472 56.287 -0.048 0.000 0.890 290 K CB 0.869 33.343 32.500 -0.043 0.000 1.073 290 K HN 0.352 nan 8.250 nan 0.000 0.454 291 L N 1.861 123.074 121.223 -0.016 0.000 2.386 291 L HA 0.396 4.737 4.340 0.000 0.000 0.271 291 L C -0.947 175.894 176.870 -0.048 0.000 0.993 291 L CA -0.702 54.118 54.840 -0.033 0.000 0.819 291 L CB 2.483 44.540 42.059 -0.003 0.000 1.294 291 L HN 0.809 nan 8.230 nan 0.000 0.414 292 S N 4.293 119.953 115.700 -0.067 0.000 2.750 292 S HA 0.651 5.122 4.470 0.000 0.000 0.276 292 S C -0.714 173.838 174.600 -0.079 0.000 1.165 292 S CA -0.518 57.637 58.200 -0.074 0.000 1.047 292 S CB 1.279 64.447 63.200 -0.053 0.000 1.056 292 S HN 0.515 nan 8.310 nan 0.000 0.481 293 I N 0.162 120.670 120.570 -0.104 0.000 3.239 293 I HA 0.918 5.088 4.170 0.000 0.000 0.314 293 I C -0.471 175.607 176.117 -0.064 0.000 1.126 293 I CA -0.983 60.272 61.300 -0.075 0.000 0.973 293 I CB 2.385 40.350 38.000 -0.059 0.000 1.252 293 I HN 0.542 nan 8.210 nan 0.000 0.463 294 T N -1.094 113.460 114.554 -0.001 0.000 2.864 294 T HA 0.812 5.162 4.350 0.000 0.000 0.299 294 T C -0.461 174.291 174.700 0.087 0.000 1.166 294 T CA -0.704 61.431 62.100 0.057 0.000 1.007 294 T CB 1.639 70.515 68.868 0.013 0.000 1.219 294 T HN 1.161 nan 8.240 nan 0.000 0.506 295 G N 0.110 108.978 108.800 0.113 0.000 2.643 295 G HA2 0.592 4.553 3.960 0.000 0.000 0.305 295 G HA3 0.592 4.553 3.960 0.000 0.000 0.305 295 G C -1.125 173.560 174.900 -0.358 0.000 1.387 295 G CA -0.816 44.222 45.100 -0.102 0.000 0.982 295 G HN 0.837 nan 8.290 nan 0.000 0.501 296 T N 1.991 116.111 114.554 -0.722 0.000 3.008 296 T HA 0.419 4.770 4.350 0.000 0.000 0.328 296 T C -1.250 173.190 174.700 -0.434 0.000 1.020 296 T CA -0.188 61.668 62.100 -0.406 0.000 1.043 296 T CB 0.272 69.023 68.868 -0.194 0.000 1.010 296 T HN 0.414 nan 8.240 nan 0.000 0.466 297 Y N 1.137 121.484 120.300 0.079 0.000 2.429 297 Y HA 0.522 5.072 4.550 0.000 0.000 0.342 297 Y C 0.202 176.162 175.900 0.100 0.000 1.004 297 Y CA -1.265 56.884 58.100 0.082 0.000 1.075 297 Y CB 1.470 39.988 38.460 0.096 0.000 1.214 297 Y HN 0.464 nan 8.280 nan 0.000 0.455 298 D N 2.654 123.186 120.400 0.219 0.000 2.443 298 D HA 0.249 4.889 4.640 0.000 0.000 0.221 298 D C 0.117 176.478 176.300 0.102 0.000 1.097 298 D CA -0.038 54.052 54.000 0.150 0.000 0.865 298 D CB 0.722 41.575 40.800 0.088 0.000 1.034 298 D HN 0.591 nan 8.370 nan 0.000 0.511 299 L N 3.311 124.593 121.223 0.098 0.000 2.478 299 L HA 0.017 4.358 4.340 0.000 0.000 0.223 299 L C 2.303 179.094 176.870 -0.131 0.000 1.140 299 L CA 0.315 55.156 54.840 0.001 0.000 0.842 299 L CB -0.139 41.948 42.059 0.047 0.000 0.953 299 L HN 0.455 nan 8.230 nan 0.000 0.452 300 K N 0.155 120.435 120.400 -0.200 0.000 2.089 300 K HA -0.208 4.112 4.320 0.000 0.000 0.210 300 K C 2.108 178.495 176.600 -0.355 0.000 1.048 300 K CA 1.957 57.955 56.287 -0.483 0.000 0.926 300 K CB 0.068 32.329 32.500 -0.397 0.000 0.714 300 K HN 0.208 nan 8.250 nan 0.000 0.448 301 S N -0.231 115.351 115.700 -0.197 0.000 2.425 301 S HA -0.045 4.425 4.470 0.000 0.000 0.225 301 S C 1.879 176.398 174.600 -0.135 0.000 1.024 301 S CA 0.807 58.923 58.200 -0.140 0.000 0.951 301 S CB 0.137 63.289 63.200 -0.079 0.000 0.796 301 S HN 0.083 nan 8.310 nan 0.000 0.498 302 V N 2.454 122.281 119.914 -0.145 0.000 2.270 302 V HA -0.096 4.025 4.120 0.000 0.000 0.245 302 V C 2.167 178.161 176.094 -0.166 0.000 1.043 302 V CA 1.428 63.631 62.300 -0.161 0.000 1.014 302 V CB -0.798 30.906 31.823 -0.198 0.000 0.645 302 V HN 0.411 nan 8.190 nan 0.000 0.447 303 L N 0.682 121.799 121.223 -0.176 0.000 2.187 303 L HA -0.118 4.222 4.340 0.000 0.000 0.213 303 L C 2.577 179.394 176.870 -0.088 0.000 1.100 303 L CA 1.442 56.201 54.840 -0.136 0.000 0.765 303 L CB -1.111 40.862 42.059 -0.144 0.000 0.904 303 L HN 0.502 nan 8.230 nan 0.000 0.437 304 G N -0.741 107.985 108.800 -0.123 0.000 2.421 304 G HA2 -0.304 3.657 3.960 0.000 0.000 0.216 304 G HA3 -0.304 3.657 3.960 0.000 0.000 0.216 304 G C 1.499 176.365 174.900 -0.058 0.000 1.171 304 G CA 0.425 45.477 45.100 -0.081 0.000 0.775 304 G HN 0.271 nan 8.290 nan 0.000 0.543 305 Q N -0.354 119.397 119.800 -0.082 0.000 2.230 305 Q HA 0.212 4.552 4.340 0.000 0.000 0.202 305 Q C 2.361 178.323 176.000 -0.064 0.000 0.963 305 Q CA 0.455 56.209 55.803 -0.082 0.000 0.866 305 Q CB -0.185 28.482 28.738 -0.119 0.000 0.931 305 Q HN 0.485 nan 8.270 nan 0.000 0.452 306 L N -1.479 119.709 121.223 -0.058 0.000 2.599 306 L HA 0.143 4.483 4.340 0.000 0.000 0.230 306 L C 0.957 177.832 176.870 0.009 0.000 1.141 306 L CA 0.516 55.342 54.840 -0.024 0.000 0.877 306 L CB -0.058 41.990 42.059 -0.018 0.000 1.009 306 L HN 0.427 nan 8.230 nan 0.000 0.447 307 G N 0.485 109.288 108.800 0.004 0.000 2.141 307 G HA2 -0.256 3.704 3.960 0.000 0.000 0.231 307 G HA3 -0.256 3.704 3.960 0.000 0.000 0.231 307 G C 0.223 175.155 174.900 0.053 0.000 0.984 307 G CA -0.364 44.751 45.100 0.024 0.000 0.660 307 G HN 0.278 nan 8.290 nan 0.000 0.525 308 I N 2.686 123.297 120.570 0.068 0.000 2.313 308 I HA 0.296 4.466 4.170 0.000 0.000 0.286 308 I C 1.545 177.794 176.117 0.220 0.000 1.091 308 I CA 0.313 61.699 61.300 0.143 0.000 1.216 308 I CB 0.688 38.790 38.000 0.170 0.000 1.434 308 I HN 0.259 nan 8.210 nan 0.000 0.487 309 T N 0.465 115.132 114.554 0.189 0.000 3.085 309 T HA 0.065 4.415 4.350 0.000 0.000 0.241 309 T C 1.669 176.508 174.700 0.233 0.000 0.988 309 T CA -0.059 62.161 62.100 0.199 0.000 1.117 309 T CB 0.107 69.035 68.868 0.101 0.000 0.978 309 T HN 0.319 nan 8.240 nan 0.000 0.454 310 K N 1.134 121.619 120.400 0.142 0.000 2.217 310 K HA 0.046 4.366 4.320 0.000 0.000 0.202 310 K C 2.032 178.658 176.600 0.043 0.000 1.051 310 K CA 0.840 57.176 56.287 0.083 0.000 0.952 310 K CB -0.259 32.272 32.500 0.052 0.000 0.736 310 K HN 0.295 nan 8.250 nan 0.000 0.453 311 V N 0.112 120.030 119.914 0.007 0.000 2.759 311 V HA -0.142 3.979 4.120 0.000 0.000 0.256 311 V C 1.237 177.158 176.094 -0.288 0.000 1.080 311 V CA 1.277 63.465 62.300 -0.188 0.000 1.101 311 V CB -0.547 31.067 31.823 -0.348 0.000 0.698 311 V HN 0.167 nan 8.190 nan 0.000 0.477 312 F N 0.140 120.098 119.950 0.014 0.000 2.660 312 F HA 0.421 4.949 4.527 0.000 0.000 0.297 312 F C 1.132 176.928 175.800 -0.007 0.000 1.132 312 F CA 0.132 58.133 58.000 0.001 0.000 1.372 312 F CB 0.294 39.307 39.000 0.022 0.000 1.003 312 F HN 0.069 nan 8.300 nan 0.000 0.524 313 S N -0.662 115.099 115.700 0.101 0.000 2.806 313 S HA 0.323 4.794 4.470 0.000 0.000 0.315 313 S C 0.905 175.515 174.600 0.017 0.000 1.127 313 S CA -0.703 57.534 58.200 0.063 0.000 0.918 313 S CB 0.887 64.123 63.200 0.060 0.000 1.240 313 S HN 0.112 nan 8.310 nan 0.000 0.552 314 N N 0.656 119.364 118.700 0.013 0.000 2.383 314 N HA 0.089 4.829 4.740 0.000 0.000 0.192 314 N C 1.094 176.603 175.510 -0.003 0.000 1.141 314 N CA 0.343 53.392 53.050 -0.001 0.000 0.851 314 N CB 0.095 38.583 38.487 0.001 0.000 0.976 314 N HN 0.672 nan 8.380 nan 0.000 0.465 315 G N -0.116 108.686 108.800 0.004 0.000 2.939 315 G HA2 0.167 4.127 3.960 0.000 0.000 0.210 315 G HA3 0.167 4.127 3.960 0.000 0.000 0.210 315 G C 0.573 175.469 174.900 -0.007 0.000 1.160 315 G CA -0.042 45.059 45.100 0.002 0.000 0.770 315 G HN 0.277 nan 8.290 nan 0.000 0.543 316 A N 0.866 123.676 122.820 -0.018 0.000 2.548 316 A HA 0.353 4.673 4.320 0.000 0.000 0.247 316 A C -0.387 177.171 177.584 -0.042 0.000 1.067 316 A CA 0.074 52.087 52.037 -0.039 0.000 0.757 316 A CB 0.237 19.193 19.000 -0.073 0.000 0.996 316 A HN 0.139 nan 8.150 nan 0.000 0.504 317 D N 2.622 122.998 120.400 -0.039 0.000 2.329 317 D HA 0.450 5.090 4.640 0.000 0.000 0.232 317 D C -0.344 175.918 176.300 -0.064 0.000 1.088 317 D CA -0.074 53.899 54.000 -0.045 0.000 0.835 317 D CB 0.788 41.568 40.800 -0.032 0.000 1.078 317 D HN 0.427 nan 8.370 nan 0.000 0.495 318 L N 3.025 124.199 121.223 -0.081 0.000 3.186 318 L HA 0.158 4.498 4.340 0.000 0.000 0.292 318 L C 1.225 178.007 176.870 -0.146 0.000 1.303 318 L CA -0.144 54.625 54.840 -0.117 0.000 0.940 318 L CB 0.564 42.566 42.059 -0.094 0.000 1.358 318 L HN 0.189 nan 8.230 nan 0.000 0.581 319 S N 0.025 115.654 115.700 -0.119 0.000 2.607 319 S HA -0.011 4.460 4.470 0.000 0.000 0.224 319 S C 1.931 176.445 174.600 -0.144 0.000 0.969 319 S CA 0.818 58.949 58.200 -0.114 0.000 0.927 319 S CB 0.216 63.368 63.200 -0.080 0.000 0.772 319 S HN 0.669 nan 8.310 nan 0.000 0.533 320 G N 0.903 109.589 108.800 -0.190 0.000 2.572 320 G HA2 -0.009 3.951 3.960 0.000 0.000 0.216 320 G HA3 -0.009 3.951 3.960 0.000 0.000 0.216 320 G C 1.169 175.831 174.900 -0.396 0.000 1.133 320 G CA 0.487 45.455 45.100 -0.220 0.000 0.791 320 G HN 0.460 nan 8.290 nan 0.000 0.538 321 V N -0.679 118.934 119.914 -0.501 0.000 2.436 321 V HA 0.254 4.374 4.120 0.000 0.000 0.240 321 V C 1.111 176.990 176.094 -0.358 0.000 1.040 321 V CA 1.515 63.374 62.300 -0.736 0.000 1.052 321 V CB 0.286 31.647 31.823 -0.770 0.000 0.707 321 V HN 0.300 nan 8.190 nan 0.000 0.469 322 T N -1.492 112.927 114.554 -0.225 0.000 2.885 322 T HA 0.294 4.644 4.350 0.000 0.000 0.322 322 T C -0.251 174.399 174.700 -0.085 0.000 1.387 322 T CA -0.471 61.556 62.100 -0.121 0.000 1.041 322 T CB 2.156 70.975 68.868 -0.081 0.000 1.287 322 T HN 0.202 nan 8.240 nan 0.000 0.491 323 E N 1.324 121.488 120.200 -0.059 0.000 2.415 323 E HA 0.068 4.419 4.350 0.000 0.000 0.197 323 E C 1.417 177.999 176.600 -0.031 0.000 1.007 323 E CA 0.336 56.709 56.400 -0.045 0.000 0.890 323 E CB 0.419 30.096 29.700 -0.038 0.000 0.891 323 E HN 0.734 nan 8.360 nan 0.000 0.496 324 E N 1.240 121.426 120.200 -0.023 0.000 2.058 324 E HA -0.068 4.282 4.350 0.000 0.000 0.194 324 E C 0.656 177.249 176.600 -0.011 0.000 0.997 324 E CA 1.091 57.484 56.400 -0.012 0.000 0.801 324 E CB 0.141 29.840 29.700 -0.002 0.000 0.746 324 E HN 0.057 nan 8.360 nan 0.000 0.450 325 A N 0.789 123.601 122.820 -0.013 0.000 2.539 325 A HA 0.454 4.774 4.320 0.000 0.000 0.296 325 A C -2.666 174.905 177.584 -0.022 0.000 1.073 325 A CA -1.537 50.492 52.037 -0.014 0.000 0.700 325 A CB 1.004 20.000 19.000 -0.006 0.000 1.296 325 A HN -0.139 nan 8.150 nan 0.000 0.405 326 P HA 0.317 nan 4.420 nan 0.000 0.270 326 P C -0.675 176.604 177.300 -0.036 0.000 1.242 326 P CA 0.398 63.479 63.100 -0.032 0.000 0.768 326 P CB 0.247 31.930 31.700 -0.029 0.000 0.820 327 L N 3.938 125.137 121.223 -0.041 0.000 2.400 327 L HA 0.568 4.908 4.340 0.000 0.000 0.264 327 L C 1.103 177.923 176.870 -0.084 0.000 1.061 327 L CA -0.632 54.175 54.840 -0.055 0.000 0.799 327 L CB 0.947 42.995 42.059 -0.018 0.000 1.240 327 L HN 0.416 nan 8.230 nan 0.000 0.461 328 K N 0.327 120.654 120.400 -0.121 0.000 2.469 328 K HA 0.638 4.958 4.320 0.000 0.000 0.268 328 K C -1.740 174.722 176.600 -0.230 0.000 1.027 328 K CA -0.981 55.216 56.287 -0.150 0.000 0.893 328 K CB 1.695 34.138 32.500 -0.095 0.000 1.460 328 K HN 0.180 nan 8.250 nan 0.000 0.449 329 L N 1.672 122.726 121.223 -0.282 0.000 2.295 329 L HA 0.353 4.694 4.340 0.000 0.000 0.285 329 L C 0.526 177.309 176.870 -0.145 0.000 1.035 329 L CA 0.337 54.951 54.840 -0.377 0.000 0.806 329 L CB 1.694 43.315 42.059 -0.731 0.000 1.214 329 L HN 0.971 nan 8.230 nan 0.000 0.426 330 S N 2.125 117.764 115.700 -0.102 0.000 2.599 330 S HA 0.347 4.817 4.470 0.000 0.000 0.236 330 S C 0.334 175.007 174.600 0.121 0.000 1.077 330 S CA -0.212 58.001 58.200 0.023 0.000 0.906 330 S CB 0.201 63.373 63.200 -0.046 0.000 0.804 330 S HN 0.514 nan 8.310 nan 0.000 0.497 331 K N 1.051 121.491 120.400 0.067 0.000 2.443 331 K HA 0.731 5.051 4.320 0.000 0.000 0.252 331 K C -1.760 174.903 176.600 0.105 0.000 0.933 331 K CA -0.408 55.943 56.287 0.106 0.000 0.792 331 K CB 2.273 34.833 32.500 0.101 0.000 1.185 331 K HN 0.250 nan 8.250 nan 0.000 0.425 332 A N 2.747 125.720 122.820 0.255 0.000 2.646 332 A HA 0.454 4.775 4.320 0.000 0.000 0.312 332 A C -1.065 176.693 177.584 0.289 0.000 1.245 332 A CA -0.571 51.647 52.037 0.301 0.000 0.755 332 A CB 0.579 19.939 19.000 0.600 0.000 1.132 332 A HN 0.380 nan 8.150 nan 0.000 0.458 333 V N 3.296 123.406 119.914 0.327 0.000 2.409 333 V HA 0.426 4.546 4.120 0.000 0.000 0.291 333 V C -0.529 175.828 176.094 0.439 0.000 1.020 333 V CA -0.400 62.122 62.300 0.370 0.000 0.848 333 V CB 1.448 33.524 31.823 0.422 0.000 0.990 333 V HN 0.931 nan 8.190 nan 0.000 0.430 334 H N 4.329 123.577 119.070 0.296 0.000 2.621 334 H HA 0.745 5.301 4.556 0.000 0.000 0.360 334 H C -0.764 174.733 175.328 0.283 0.000 1.163 334 H CA -0.866 55.364 56.048 0.303 0.000 1.194 334 H CB 1.811 31.754 29.762 0.302 0.000 1.649 334 H HN 0.591 nan 8.280 nan 0.000 0.532 335 K N 2.810 123.036 120.400 -0.290 0.000 2.513 335 K HA 0.746 5.067 4.320 0.000 0.000 0.251 335 K C -2.000 174.422 176.600 -0.297 0.000 0.939 335 K CA -0.729 55.421 56.287 -0.228 0.000 0.793 335 K CB 1.605 34.085 32.500 -0.034 0.000 1.241 335 K HN 0.716 nan 8.250 nan 0.000 0.431 336 A N 2.395 125.166 122.820 -0.081 0.000 2.498 336 A HA 0.758 5.079 4.320 0.000 0.000 0.298 336 A C -1.559 176.217 177.584 0.321 0.000 1.075 336 A CA -0.672 51.471 52.037 0.177 0.000 0.714 336 A CB 1.933 21.084 19.000 0.251 0.000 1.299 336 A HN 0.335 nan 8.150 nan 0.000 0.407 337 V N 1.821 121.926 119.914 0.318 0.000 2.569 337 V HA 0.474 4.594 4.120 0.000 0.000 0.301 337 V C -1.060 175.035 176.094 0.002 0.000 1.044 337 V CA -0.346 62.031 62.300 0.127 0.000 0.874 337 V CB 1.324 33.202 31.823 0.091 0.000 1.002 337 V HN 0.846 nan 8.190 nan 0.000 0.424 338 L N 4.628 125.687 121.223 -0.273 0.000 2.307 338 L HA 0.853 5.193 4.340 0.000 0.000 0.284 338 L C -0.000 176.760 176.870 -0.183 0.000 1.023 338 L CA 0.648 55.244 54.840 -0.406 0.000 0.810 338 L CB 2.006 43.537 42.059 -0.879 0.000 1.231 338 L HN 0.755 nan 8.230 nan 0.000 0.423 339 T N 6.513 121.003 114.554 -0.105 0.000 2.965 339 T HA 0.550 4.900 4.350 0.000 0.000 0.306 339 T C -0.412 174.270 174.700 -0.030 0.000 0.991 339 T CA -0.136 61.927 62.100 -0.062 0.000 1.001 339 T CB 0.480 69.321 68.868 -0.044 0.000 0.984 339 T HN 0.382 nan 8.240 nan 0.000 0.446 340 I N 4.705 125.284 120.570 0.015 0.000 2.378 340 I HA 0.460 4.630 4.170 0.000 0.000 0.291 340 I C -0.060 176.113 176.117 0.093 0.000 0.992 340 I CA -0.691 60.668 61.300 0.099 0.000 1.154 340 I CB 1.291 39.426 38.000 0.226 0.000 1.315 340 I HN 0.667 nan 8.210 nan 0.000 0.448 341 D N 5.365 125.834 120.400 0.115 0.000 2.898 341 D HA 0.170 4.811 4.640 0.000 0.000 0.266 341 D C 0.285 176.745 176.300 0.267 0.000 1.173 341 D CA -0.422 53.647 54.000 0.115 0.000 1.078 341 D CB 0.536 41.370 40.800 0.058 0.000 1.326 341 D HN 0.485 nan 8.370 nan 0.000 0.622 342 E N -0.204 120.133 120.200 0.229 0.000 2.442 342 E HA 0.028 4.378 4.350 0.000 0.000 0.195 342 E C 0.989 177.904 176.600 0.524 0.000 1.030 342 E CA 0.433 57.065 56.400 0.386 0.000 0.869 342 E CB 0.289 30.143 29.700 0.256 0.000 0.857 342 E HN 0.386 nan 8.360 nan 0.000 0.505 343 K N 0.414 120.991 120.400 0.295 0.000 2.367 343 K HA 0.251 4.571 4.320 0.000 0.000 0.195 343 K C 0.839 177.385 176.600 -0.091 0.000 1.060 343 K CA 0.503 56.901 56.287 0.186 0.000 1.022 343 K CB 1.478 34.025 32.500 0.079 0.000 0.894 343 K HN 0.158 nan 8.250 nan 0.000 0.540 344 G N 0.041 108.633 108.800 -0.347 0.000 2.513 344 G HA2 0.077 4.038 3.960 0.000 0.000 0.182 344 G HA3 0.077 4.038 3.960 0.000 0.000 0.182 344 G C -1.404 173.147 174.900 -0.583 0.000 1.190 344 G CA -0.643 43.898 45.100 -0.932 0.000 0.987 344 G HN -0.080 nan 8.290 nan 0.000 0.479 345 T N 1.033 115.326 114.554 -0.435 0.000 2.993 345 T HA 0.586 4.936 4.350 0.000 0.000 0.312 345 T C -1.374 173.095 174.700 -0.385 0.000 1.115 345 T CA -0.465 61.481 62.100 -0.257 0.000 1.027 345 T CB 1.856 70.699 68.868 -0.041 0.000 1.116 345 T HN 0.844 nan 8.240 nan 0.000 0.464 346 E N 1.311 121.366 120.200 -0.242 0.000 2.218 346 E HA 0.763 5.113 4.350 0.000 0.000 0.263 346 E C -1.239 175.298 176.600 -0.104 0.000 0.879 346 E CA -1.262 54.976 56.400 -0.270 0.000 0.762 346 E CB 1.920 31.497 29.700 -0.205 0.000 1.166 346 E HN 0.635 nan 8.360 nan 0.000 0.415 347 A N 2.458 125.242 122.820 -0.060 0.000 2.414 347 A HA 0.896 5.216 4.320 0.000 0.000 0.306 347 A C -1.210 176.473 177.584 0.164 0.000 1.054 347 A CA -0.365 51.750 52.037 0.131 0.000 0.724 347 A CB 1.939 21.129 19.000 0.316 0.000 1.267 347 A HN 0.875 nan 8.150 nan 0.000 0.418 348 A N 0.646 123.626 122.820 0.266 0.000 2.520 348 A HA 0.903 5.224 4.320 0.000 0.000 0.298 348 A C -0.179 177.589 177.584 0.306 0.000 1.051 348 A CA 0.058 52.282 52.037 0.312 0.000 0.690 348 A CB 1.520 20.742 19.000 0.370 0.000 1.281 348 A HN 2.209 nan 8.150 nan 0.000 0.402 349 G N -0.614 108.377 108.800 0.318 0.000 2.680 349 G HA2 0.964 4.925 3.960 0.000 0.000 0.290 349 G HA3 0.964 4.925 3.960 0.000 0.000 0.290 349 G C -0.789 174.332 174.900 0.368 0.000 1.355 349 G CA -0.079 45.203 45.100 0.304 0.000 0.903 349 G HN 2.099 nan 8.290 nan 0.000 0.474 350 A N -0.322 122.728 122.820 0.384 0.000 2.589 350 A HA 0.726 5.047 4.320 0.000 0.000 0.296 350 A C -1.335 176.624 177.584 0.625 0.000 1.062 350 A CA -0.572 51.738 52.037 0.454 0.000 0.686 350 A CB 2.070 21.275 19.000 0.342 0.000 1.282 350 A HN 1.029 nan 8.150 nan 0.000 0.404 351 M N 1.844 121.768 119.600 0.540 0.000 2.311 351 M HA 0.774 5.254 4.480 0.000 0.000 0.325 351 M C -1.729 174.844 176.300 0.456 0.000 1.061 351 M CA -0.998 54.602 55.300 0.500 0.000 0.957 351 M CB 1.153 33.961 32.600 0.347 0.000 1.646 351 M HN 0.740 nan 8.290 nan 0.000 0.434 352 F N 6.208 126.322 119.950 0.274 0.000 2.507 352 F HA 0.756 5.284 4.527 0.000 0.000 0.328 352 F C -2.278 173.615 175.800 0.154 0.000 1.136 352 F CA -0.860 57.260 58.000 0.200 0.000 0.930 352 F CB 1.112 40.211 39.000 0.164 0.000 1.166 352 F HN 0.509 nan 8.300 nan 0.000 0.436 353 L N 6.094 126.924 121.223 -0.655 0.000 2.381 353 L HA 0.478 4.818 4.340 0.000 0.000 0.274 353 L C -1.160 175.161 176.870 -0.916 0.000 0.988 353 L CA -0.721 53.725 54.840 -0.657 0.000 0.824 353 L CB 2.188 44.012 42.059 -0.392 0.000 1.263 353 L HN 0.688 nan 8.230 nan 0.000 0.410 354 E N 2.931 122.610 120.200 -0.869 0.000 2.199 354 E HA 0.806 5.157 4.350 0.000 0.000 0.269 354 E C -1.214 175.051 176.600 -0.558 0.000 0.899 354 E CA -0.906 55.105 56.400 -0.648 0.000 0.772 354 E CB 2.404 31.874 29.700 -0.384 0.000 1.155 354 E HN 0.520 nan 8.360 nan 0.000 0.408 355 A N 4.244 126.625 122.820 -0.733 0.000 2.330 355 A HA 0.719 5.039 4.320 0.000 0.000 0.327 355 A C -0.269 177.032 177.584 -0.472 0.000 1.155 355 A CA -0.912 50.708 52.037 -0.695 0.000 0.803 355 A CB 0.378 18.672 19.000 -1.176 0.000 1.208 355 A HN 0.752 nan 8.150 nan 0.000 0.477 356 I N -0.611 119.780 120.570 -0.298 0.000 3.042 356 I HA 0.781 4.951 4.170 0.000 0.000 0.310 356 I C -2.979 173.064 176.117 -0.124 0.000 1.117 356 I CA -3.126 58.060 61.300 -0.190 0.000 1.003 356 I CB 2.492 40.405 38.000 -0.145 0.000 1.228 356 I HN 0.269 nan 8.210 nan 0.000 0.443 357 P HA 0.283 nan 4.420 nan 0.000 0.281 357 P C -0.247 177.026 177.300 -0.044 0.000 1.249 357 P CA -0.582 62.487 63.100 -0.051 0.000 0.810 357 P CB 0.535 32.217 31.700 -0.031 0.000 1.008 358 M N 0.000 119.579 119.600 -0.036 0.000 2.572 358 M HA 0.000 4.480 4.480 0.000 0.000 0.227 358 M CA 0.000 55.283 55.300 -0.027 0.000 0.988 358 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 358 M HN 0.000 nan 8.290 nan 0.000 0.411