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 3eyp_1_B DATA FIRST_RESID 24 DATA SEQUENCE SLAPCGLVPS ARQLEWYNRE MIAFFHFGIN TFEEYVNEGD GKASTAIFNP DATA SEQUENCE TALDCRQWMQ TLKAAGIPAA ILTAKHADGF CLWPSKYTDY SVKNAAWKNG DATA SEQUENCE KGDVVREFVD ACEEYGLKAG IYLGPHDRHE HLSPLYTTER YKEYYAHQLG DATA SEQUENCE ELMSDYGKIW ETWWDGAGAD ELTTPVYRHW YKIVREKQPD CVIFGTKNSY DATA SEQUENCE PFADVRWMGN EAGEAGDPCW ATTDSVAIRD EAQYYKGLNE GMLDGDAYIP DATA SEQUENCE AETDVSIRPS WFYHAEEDSR VKSVRELWDI YCTSVGRNSV LLLNFPPDRR DATA SEQUENCE GLIHSTDSLH AALLKQGIDE TFSTNLLRGA KVKATNVRGA KYSPEKMLDN DATA SEQUENCE EKNTYFAGKD GEVKADIIFT LPKTIEFDCL MIEEVIELGH RTTKWSVEYT DATA SEQUENCE VDGKNWITIP EATDKQAIGH KWIVRLAPVK AKQVRLRIQD GKACPAIHTF DATA SEQUENCE GVYKQSPVF 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 24 S HA 0.000 nan 4.470 nan 0.000 0.327 24 S C 0.000 174.615 174.600 0.025 0.000 1.055 24 S CA 0.000 58.256 58.200 0.093 0.000 1.107 24 S CB 0.000 63.255 63.200 0.091 0.000 0.593 25 L N 2.039 123.276 121.223 0.023 0.000 2.456 25 L HA 0.603 4.983 4.340 0.067 0.000 0.272 25 L C 1.056 177.916 176.870 -0.017 0.000 1.189 25 L CA 0.532 55.352 54.840 -0.034 0.000 0.846 25 L CB 0.234 42.266 42.059 -0.045 0.000 1.111 25 L HN 1.025 nan 8.230 nan 0.000 0.475 26 A N 5.282 128.082 122.820 -0.032 0.000 2.425 26 A HA 0.563 4.923 4.320 0.067 0.000 0.249 26 A C -2.157 175.409 177.584 -0.031 0.000 1.084 26 A CA -1.122 50.901 52.037 -0.024 0.000 0.781 26 A CB -0.583 18.402 19.000 -0.025 0.000 1.019 26 A HN 0.550 nan 8.150 nan 0.000 0.490 27 P HA 0.252 nan 4.420 nan 0.000 0.272 27 P C -0.511 176.777 177.300 -0.020 0.000 1.223 27 P CA -0.330 62.753 63.100 -0.029 0.000 0.784 27 P CB 0.528 32.212 31.700 -0.026 0.000 0.923 28 C N 2.571 121.864 119.300 -0.012 0.000 2.351 28 C HA 0.748 5.248 4.460 0.067 0.000 0.326 28 C C 1.190 176.198 174.990 0.029 0.000 1.272 28 C CA 1.173 60.193 59.018 0.002 0.000 1.650 28 C CB -0.546 27.194 27.740 0.001 0.000 2.257 28 C HN 1.009 nan 8.230 nan 0.000 0.505 29 G N 5.098 113.913 108.800 0.024 0.000 2.581 29 G HA2 -0.229 3.772 3.960 0.067 0.000 0.291 29 G HA3 -0.229 3.772 3.960 0.067 0.000 0.291 29 G C -0.305 174.633 174.900 0.063 0.000 1.277 29 G CA 0.276 45.401 45.100 0.042 0.000 0.959 29 G HN 1.080 nan 8.290 nan 0.000 0.554 30 L N 0.445 121.738 121.223 0.118 0.000 2.397 30 L HA 0.544 4.925 4.340 0.067 0.000 0.271 30 L C 1.037 178.007 176.870 0.168 0.000 1.148 30 L CA -0.399 54.537 54.840 0.159 0.000 0.825 30 L CB 0.960 43.174 42.059 0.258 0.000 1.117 30 L HN 0.863 nan 8.230 nan 0.000 0.456 31 V N 0.595 120.450 119.914 -0.098 0.000 3.102 31 V HA 0.699 4.860 4.120 0.067 0.000 0.312 31 V C -2.593 172.964 176.094 -0.896 0.000 1.135 31 V CA -2.115 59.940 62.300 -0.408 0.000 1.022 31 V CB 1.764 33.475 31.823 -0.187 0.000 1.056 31 V HN 0.577 nan 8.190 nan 0.000 0.436 32 P HA 0.271 nan 4.420 nan 0.000 0.274 32 P C -0.071 177.084 177.300 -0.241 0.000 1.231 32 P CA 0.130 62.809 63.100 -0.701 0.000 0.790 32 P CB 1.297 32.835 31.700 -0.270 0.000 0.951 33 S N 0.863 116.500 115.700 -0.105 0.000 2.645 33 S HA 0.366 4.877 4.470 0.067 0.000 0.266 33 S C 1.602 176.228 174.600 0.043 0.000 1.258 33 S CA -0.030 58.162 58.200 -0.014 0.000 0.990 33 S CB 0.348 63.560 63.200 0.020 0.000 0.967 33 S HN 0.527 nan 8.310 nan 0.000 0.556 34 A N 1.195 124.049 122.820 0.056 0.000 1.908 34 A HA -0.122 4.238 4.320 0.067 0.000 0.218 34 A C 2.388 180.053 177.584 0.135 0.000 1.181 34 A CA 1.449 53.539 52.037 0.090 0.000 0.627 34 A CB -0.790 18.256 19.000 0.077 0.000 0.818 34 A HN 0.878 nan 8.150 nan 0.000 0.445 35 R N -0.849 119.728 120.500 0.128 0.000 2.092 35 R HA -0.119 4.262 4.340 0.067 0.000 0.231 35 R C 2.441 178.872 176.300 0.219 0.000 1.119 35 R CA 1.561 57.763 56.100 0.170 0.000 0.970 35 R CB -0.299 30.070 30.300 0.116 0.000 0.864 35 R HN 0.705 nan 8.270 nan 0.000 0.440 36 Q N 0.412 120.323 119.800 0.185 0.000 2.119 36 Q HA -0.085 4.295 4.340 0.067 0.000 0.201 36 Q C 2.205 178.461 176.000 0.426 0.000 0.972 36 Q CA 1.058 57.023 55.803 0.270 0.000 0.847 36 Q CB -0.011 28.865 28.738 0.230 0.000 0.903 36 Q HN 0.330 nan 8.270 nan 0.000 0.433 37 L N 0.656 122.061 121.223 0.304 0.000 2.056 37 L HA -0.185 4.195 4.340 0.067 0.000 0.207 37 L C 2.672 179.696 176.870 0.257 0.000 1.078 37 L CA 0.987 55.997 54.840 0.283 0.000 0.749 37 L CB -0.447 41.718 42.059 0.177 0.000 0.901 37 L HN 0.301 nan 8.230 nan 0.000 0.433 38 E N 0.088 120.434 120.200 0.244 0.000 2.031 38 E HA -0.293 4.097 4.350 0.067 0.000 0.193 38 E C 2.069 178.791 176.600 0.204 0.000 0.994 38 E CA 1.789 58.314 56.400 0.208 0.000 0.800 38 E CB -0.352 29.507 29.700 0.264 0.000 0.752 38 E HN 0.516 nan 8.360 nan 0.000 0.447 39 W N 0.605 121.950 121.300 0.075 0.000 2.317 39 W HA -0.280 4.420 4.660 0.067 0.000 0.318 39 W C 2.201 178.701 176.519 -0.033 0.000 1.227 39 W CA 2.361 59.715 57.345 0.016 0.000 1.269 39 W CB -0.977 28.481 29.460 -0.004 0.000 1.155 39 W HN 0.155 nan 8.180 nan 0.000 0.484 40 Y N 0.571 120.828 120.300 -0.073 0.000 2.207 40 Y HA -0.325 4.266 4.550 0.068 0.000 0.287 40 Y C 2.470 177.994 175.900 -0.628 0.000 1.156 40 Y CA 1.746 59.490 58.100 -0.593 0.000 1.182 40 Y CB -0.708 37.512 38.460 -0.400 0.000 0.979 40 Y HN 0.022 nan 8.280 nan 0.000 0.521 41 N N 0.285 118.935 118.700 -0.083 0.000 2.459 41 N HA -0.111 4.670 4.740 0.067 0.000 0.181 41 N C 1.464 176.938 175.510 -0.060 0.000 1.046 41 N CA 0.771 53.824 53.050 0.005 0.000 0.904 41 N CB -0.037 38.487 38.487 0.062 0.000 0.964 41 N HN 0.229 nan 8.380 nan 0.000 0.444 42 R N 0.350 120.755 120.500 -0.159 0.000 2.092 42 R HA -0.043 4.338 4.340 0.067 0.000 0.231 42 R C 0.653 176.869 176.300 -0.139 0.000 1.119 42 R CA 1.317 57.319 56.100 -0.162 0.000 0.970 42 R CB -0.117 30.057 30.300 -0.210 0.000 0.864 42 R HN 0.319 nan 8.270 nan 0.000 0.440 43 E N -1.545 118.527 120.200 -0.214 0.000 4.807 43 E HA -0.286 4.105 4.350 0.067 0.000 0.171 43 E C -0.010 176.500 176.600 -0.149 0.000 1.266 43 E CA 1.789 58.097 56.400 -0.153 0.000 2.327 43 E CB -0.841 28.862 29.700 0.005 0.000 1.829 43 E HN 0.254 nan 8.360 nan 0.000 0.414 44 M N 0.519 120.073 119.600 -0.076 0.000 2.530 44 M HA 0.633 5.153 4.480 0.067 0.000 0.307 44 M C -0.861 175.409 176.300 -0.049 0.000 1.161 44 M CA -0.529 54.758 55.300 -0.023 0.000 0.903 44 M CB 2.390 35.041 32.600 0.084 0.000 1.711 44 M HN 0.038 nan 8.290 nan 0.000 0.451 45 I N 1.039 121.588 120.570 -0.036 0.000 2.619 45 I HA 0.604 4.814 4.170 0.067 0.000 0.292 45 I C -0.429 175.662 176.117 -0.042 0.000 1.100 45 I CA -0.995 60.276 61.300 -0.048 0.000 1.043 45 I CB 2.204 40.164 38.000 -0.067 0.000 1.239 45 I HN 0.738 nan 8.210 nan 0.000 0.420 46 A N 5.037 127.814 122.820 -0.073 0.000 2.327 46 A HA 0.684 5.044 4.320 0.067 0.000 0.283 46 A C -1.071 176.360 177.584 -0.256 0.000 1.127 46 A CA -0.050 51.904 52.037 -0.138 0.000 0.810 46 A CB 0.397 19.177 19.000 -0.366 0.000 1.066 46 A HN 0.470 nan 8.150 nan 0.000 0.492 47 F N 1.055 120.829 119.950 -0.292 0.000 2.422 47 F HA 0.670 5.237 4.527 0.067 0.000 0.333 47 F C -0.868 174.642 175.800 -0.483 0.000 1.095 47 F CA -1.275 56.534 58.000 -0.319 0.000 1.038 47 F CB 1.526 40.463 39.000 -0.105 0.000 1.156 47 F HN 0.419 nan 8.300 nan 0.000 0.483 48 F N 2.936 122.961 119.950 0.125 0.000 2.513 48 F HA 0.271 4.838 4.527 0.068 0.000 0.358 48 F C -0.455 175.139 175.800 -0.343 0.000 1.118 48 F CA -0.885 57.018 58.000 -0.160 0.000 1.037 48 F CB 0.373 39.172 39.000 -0.334 0.000 1.276 48 F HN 0.317 nan 8.300 nan 0.000 0.446 49 H N 3.490 122.325 119.070 -0.393 0.000 2.782 49 H HA 0.449 5.045 4.556 0.067 0.000 0.285 49 H C -0.998 174.081 175.328 -0.416 0.000 1.093 49 H CA -0.103 55.476 56.048 -0.781 0.000 1.410 49 H CB 0.485 29.386 29.762 -1.435 0.000 1.439 49 H HN 0.424 nan 8.280 nan 0.000 0.469 50 F N 2.184 122.013 119.950 -0.202 0.000 2.615 50 F HA 0.609 5.176 4.527 0.067 0.000 0.312 50 F C -0.107 175.916 175.800 0.372 0.000 1.119 50 F CA -0.083 58.007 58.000 0.151 0.000 0.979 50 F CB 1.526 40.572 39.000 0.077 0.000 1.266 50 F HN 0.670 nan 8.300 nan 0.000 0.444 51 G N 4.705 113.470 108.800 -0.060 0.000 2.360 51 G HA2 0.111 4.112 3.960 0.067 0.000 0.276 51 G HA3 0.111 4.112 3.960 0.067 0.000 0.276 51 G C -0.088 174.820 174.900 0.013 0.000 1.256 51 G CA -0.207 44.875 45.100 -0.030 0.000 0.890 51 G HN 0.895 nan 8.290 nan 0.000 0.486 52 I N 0.463 120.912 120.570 -0.203 0.000 2.264 52 I HA -0.159 4.051 4.170 0.067 0.000 0.248 52 I C 2.308 178.368 176.117 -0.094 0.000 1.111 52 I CA 1.692 62.807 61.300 -0.309 0.000 1.382 52 I CB -0.074 37.405 38.000 -0.868 0.000 1.060 52 I HN 0.428 nan 8.210 nan 0.000 0.418 53 N N 0.498 119.061 118.700 -0.228 0.000 2.137 53 N HA -0.187 4.593 4.740 0.067 0.000 0.190 53 N C 1.663 177.066 175.510 -0.179 0.000 1.017 53 N CA 2.021 54.866 53.050 -0.342 0.000 0.859 53 N CB -0.782 37.108 38.487 -0.996 0.000 1.002 53 N HN 0.388 nan 8.380 nan 0.000 0.428 54 T N -0.341 114.151 114.554 -0.103 0.000 2.929 54 T HA -0.038 4.353 4.350 0.067 0.000 0.271 54 T C 1.081 175.502 174.700 -0.465 0.000 1.085 54 T CA 0.777 62.771 62.100 -0.177 0.000 1.125 54 T CB -0.234 68.519 68.868 -0.192 0.000 0.874 54 T HN 0.219 nan 8.240 nan 0.000 0.494 55 F N 0.899 120.818 119.950 -0.051 0.000 2.695 55 F HA 0.346 4.913 4.527 0.067 0.000 0.303 55 F C 1.201 176.981 175.800 -0.032 0.000 1.091 55 F CA -0.457 57.511 58.000 -0.053 0.000 1.300 55 F CB 0.226 39.160 39.000 -0.111 0.000 1.071 55 F HN 0.073 nan 8.300 nan 0.000 0.578 56 E N 0.401 120.633 120.200 0.054 0.000 2.267 56 E HA 0.179 4.570 4.350 0.067 0.000 0.258 56 E C -0.122 176.507 176.600 0.047 0.000 1.074 56 E CA -0.721 55.706 56.400 0.045 0.000 0.915 56 E CB 0.750 30.464 29.700 0.024 0.000 1.186 56 E HN -0.062 nan 8.360 nan 0.000 0.439 57 E N 1.308 121.542 120.200 0.057 0.000 2.001 57 E HA 0.055 4.446 4.350 0.067 0.000 0.279 57 E C -0.814 175.854 176.600 0.114 0.000 1.045 57 E CA -0.151 56.292 56.400 0.071 0.000 0.833 57 E CB -0.041 29.697 29.700 0.063 0.000 1.077 57 E HN 0.574 nan 8.360 nan 0.000 0.397 58 Y N 0.646 120.922 120.300 -0.040 0.000 3.305 58 Y HA -0.295 4.295 4.550 0.067 0.000 0.209 58 Y C -0.794 174.957 175.900 -0.249 0.000 1.354 58 Y CA -0.300 57.606 58.100 -0.324 0.000 1.392 58 Y CB -0.838 37.448 38.460 -0.290 0.000 1.446 58 Y HN 0.248 nan 8.280 nan 0.000 0.553 59 V N 1.832 121.822 119.914 0.126 0.000 2.435 59 V HA 0.249 4.409 4.120 0.067 0.000 0.290 59 V C 0.530 176.699 176.094 0.125 0.000 1.030 59 V CA -0.381 61.970 62.300 0.086 0.000 0.881 59 V CB 1.735 33.564 31.823 0.010 0.000 0.983 59 V HN 0.422 nan 8.190 nan 0.000 0.445 60 N N 2.013 120.785 118.700 0.119 0.000 2.332 60 N HA 0.117 4.897 4.740 0.067 0.000 0.190 60 N C 0.017 175.595 175.510 0.114 0.000 1.117 60 N CA 0.167 53.333 53.050 0.193 0.000 0.883 60 N CB 0.979 39.686 38.487 0.367 0.000 1.089 60 N HN 0.589 nan 8.380 nan 0.000 0.480 61 E N 0.745 121.004 120.200 0.098 0.000 2.518 61 E HA 0.329 4.720 4.350 0.067 0.000 0.240 61 E C -0.249 176.408 176.600 0.096 0.000 0.996 61 E CA -0.326 56.173 56.400 0.164 0.000 0.768 61 E CB 1.306 31.122 29.700 0.194 0.000 1.329 61 E HN 0.086 nan 8.360 nan 0.000 0.408 62 G N 1.466 110.306 108.800 0.068 0.000 2.467 62 G HA2 0.158 4.158 3.960 0.067 0.000 0.257 62 G HA3 0.158 4.158 3.960 0.067 0.000 0.257 62 G C 0.618 175.583 174.900 0.108 0.000 1.227 62 G CA -0.415 44.719 45.100 0.056 0.000 0.835 62 G HN 0.328 nan 8.290 nan 0.000 0.556 63 D N -0.652 119.802 120.400 0.090 0.000 2.340 63 D HA 0.132 4.812 4.640 0.067 0.000 0.220 63 D C 1.657 178.012 176.300 0.091 0.000 1.039 63 D CA 0.590 54.638 54.000 0.080 0.000 0.866 63 D CB -0.134 40.698 40.800 0.053 0.000 0.913 63 D HN 1.008 nan 8.370 nan 0.000 0.523 64 G N 0.726 109.615 108.800 0.149 0.000 2.159 64 G HA2 -0.359 3.641 3.960 0.067 0.000 0.256 64 G HA3 -0.359 3.641 3.960 0.067 0.000 0.256 64 G C 0.952 175.937 174.900 0.142 0.000 0.977 64 G CA 0.514 45.724 45.100 0.182 0.000 0.652 64 G HN 0.480 nan 8.290 nan 0.000 0.531 65 K N 0.085 120.561 120.400 0.128 0.000 2.355 65 K HA 0.567 4.928 4.320 0.067 0.000 0.198 65 K C 1.404 178.090 176.600 0.144 0.000 1.039 65 K CA 0.401 56.752 56.287 0.106 0.000 1.075 65 K CB 0.788 33.323 32.500 0.058 0.000 0.870 65 K HN 0.575 nan 8.250 nan 0.000 0.540 66 A N 1.773 124.699 122.820 0.177 0.000 2.498 66 A HA 0.076 4.436 4.320 0.067 0.000 0.239 66 A C 0.286 177.982 177.584 0.186 0.000 1.068 66 A CA 0.031 52.147 52.037 0.132 0.000 0.766 66 A CB 0.415 19.448 19.000 0.055 0.000 1.003 66 A HN 0.155 nan 8.150 nan 0.000 0.497 67 S N 0.989 116.753 115.700 0.106 0.000 2.531 67 S HA 0.206 4.716 4.470 0.067 0.000 0.279 67 S C 1.753 176.362 174.600 0.015 0.000 1.305 67 S CA 0.123 58.385 58.200 0.104 0.000 1.058 67 S CB 0.195 63.436 63.200 0.068 0.000 0.899 67 S HN 1.234 nan 8.310 nan 0.000 0.493 68 T N 3.493 118.068 114.554 0.036 0.000 2.822 68 T HA -0.163 4.228 4.350 0.067 0.000 0.270 68 T C 1.946 176.629 174.700 -0.027 0.000 1.064 68 T CA 1.332 63.398 62.100 -0.058 0.000 1.131 68 T CB -0.788 68.125 68.868 0.075 0.000 0.858 68 T HN 0.782 nan 8.240 nan 0.000 0.483 69 A N 2.536 125.363 122.820 0.012 0.000 1.986 69 A HA -0.002 4.358 4.320 0.067 0.000 0.220 69 A C 2.412 179.978 177.584 -0.029 0.000 1.171 69 A CA 1.690 53.736 52.037 0.015 0.000 0.640 69 A CB -1.029 17.985 19.000 0.024 0.000 0.811 69 A HN 0.919 nan 8.150 nan 0.000 0.451 70 I N -4.282 116.252 120.570 -0.061 0.000 2.756 70 I HA 0.052 4.263 4.170 0.067 0.000 0.262 70 I C 0.901 176.842 176.117 -0.292 0.000 1.225 70 I CA 0.267 61.511 61.300 -0.093 0.000 1.472 70 I CB -0.288 37.701 38.000 -0.018 0.000 1.094 70 I HN 0.175 nan 8.210 nan 0.000 0.454 71 F N 4.133 123.777 119.950 -0.510 0.000 2.462 71 F HA 0.330 4.897 4.527 0.067 0.000 0.360 71 F C 0.148 175.517 175.800 -0.718 0.000 1.134 71 F CA -0.307 57.173 58.000 -0.867 0.000 1.148 71 F CB -0.065 38.547 39.000 -0.648 0.000 1.147 71 F HN 0.118 nan 8.300 nan 0.000 0.550 72 N N 7.228 124.894 118.700 -1.723 0.000 2.679 72 N HA 0.216 4.996 4.740 0.067 0.000 0.240 72 N C -3.085 172.086 175.510 -0.565 0.000 1.537 72 N CA -1.462 51.115 53.050 -0.788 0.000 0.793 72 N CB 0.781 39.077 38.487 -0.319 0.000 1.391 72 N HN 0.156 nan 8.380 nan 0.000 0.524 73 P HA 0.088 nan 4.420 nan 0.000 0.268 73 P C 0.811 178.172 177.300 0.102 0.000 1.205 73 P CA 0.061 63.142 63.100 -0.031 0.000 0.771 73 P CB 0.969 32.609 31.700 -0.099 0.000 0.858 74 T N -0.642 113.995 114.554 0.138 0.000 3.044 74 T HA 0.258 4.648 4.350 0.067 0.000 0.255 74 T C 0.954 175.731 174.700 0.129 0.000 1.073 74 T CA 0.635 62.811 62.100 0.127 0.000 1.125 74 T CB 0.027 68.949 68.868 0.091 0.000 0.908 74 T HN 0.486 nan 8.240 nan 0.000 0.480 75 A N 0.806 123.699 122.820 0.123 0.000 3.368 75 A HA 0.575 4.935 4.320 0.067 0.000 0.211 75 A C -0.257 177.385 177.584 0.097 0.000 1.004 75 A CA -0.718 51.381 52.037 0.104 0.000 1.059 75 A CB -0.415 18.619 19.000 0.056 0.000 1.298 75 A HN 0.496 nan 8.150 nan 0.000 0.613 76 L N 0.866 122.183 121.223 0.157 0.000 2.540 76 L HA 0.328 4.708 4.340 0.067 0.000 0.276 76 L C -0.668 176.211 176.870 0.017 0.000 1.212 76 L CA 0.655 55.553 54.840 0.098 0.000 0.893 76 L CB 0.465 42.618 42.059 0.156 0.000 1.138 76 L HN 0.399 nan 8.230 nan 0.000 0.491 77 D N 3.583 123.907 120.400 -0.128 0.000 2.375 77 D HA 0.169 4.850 4.640 0.067 0.000 0.241 77 D C 0.353 176.297 176.300 -0.594 0.000 1.361 77 D CA -0.491 53.368 54.000 -0.235 0.000 0.995 77 D CB 1.140 41.876 40.800 -0.107 0.000 1.312 77 D HN 0.627 nan 8.370 nan 0.000 0.576 78 C N 2.669 121.480 119.300 -0.815 0.000 2.419 78 C HA -0.029 4.471 4.460 0.067 0.000 0.283 78 C C 2.361 176.981 174.990 -0.615 0.000 1.373 78 C CA 0.326 58.595 59.018 -1.248 0.000 1.781 78 C CB -0.729 26.459 27.740 -0.921 0.000 1.886 78 C HN 0.589 nan 8.230 nan 0.000 0.520 79 R N 0.201 120.493 120.500 -0.347 0.000 2.115 79 R HA -0.148 4.232 4.340 0.067 0.000 0.230 79 R C 2.391 178.531 176.300 -0.268 0.000 1.111 79 R CA 0.877 56.846 56.100 -0.219 0.000 0.976 79 R CB -0.372 29.942 30.300 0.023 0.000 0.870 79 R HN 0.577 nan 8.270 nan 0.000 0.445 80 Q N 0.184 119.877 119.800 -0.179 0.000 2.119 80 Q HA -0.168 4.212 4.340 0.067 0.000 0.201 80 Q C 1.477 177.479 176.000 0.002 0.000 0.972 80 Q CA 1.381 57.143 55.803 -0.068 0.000 0.847 80 Q CB 0.050 28.784 28.738 -0.006 0.000 0.903 80 Q HN 0.368 nan 8.270 nan 0.000 0.433 81 W N 0.327 121.449 121.300 -0.297 0.000 2.358 81 W HA -0.138 4.563 4.660 0.067 0.000 0.303 81 W C 2.132 178.493 176.519 -0.264 0.000 1.208 81 W CA 0.571 57.706 57.345 -0.349 0.000 1.274 81 W CB -0.926 28.145 29.460 -0.647 0.000 1.138 81 W HN 0.187 nan 8.180 nan 0.000 0.515 82 M N 0.236 119.740 119.600 -0.160 0.000 2.229 82 M HA -0.148 4.372 4.480 0.067 0.000 0.264 82 M C 1.844 177.893 176.300 -0.417 0.000 1.063 82 M CA 1.399 56.470 55.300 -0.382 0.000 1.114 82 M CB -1.714 30.355 32.600 -0.884 0.000 1.387 82 M HN 0.209 nan 8.290 nan 0.000 0.420 83 Q N -0.735 118.838 119.800 -0.378 0.000 2.119 83 Q HA -0.100 4.281 4.340 0.067 0.000 0.201 83 Q C 2.042 177.992 176.000 -0.084 0.000 0.972 83 Q CA 1.771 57.477 55.803 -0.161 0.000 0.847 83 Q CB -0.361 28.338 28.738 -0.065 0.000 0.903 83 Q HN 0.456 nan 8.270 nan 0.000 0.433 84 T N 1.292 115.789 114.554 -0.094 0.000 2.720 84 T HA -0.117 4.273 4.350 0.067 0.000 0.268 84 T C 1.748 176.370 174.700 -0.131 0.000 1.037 84 T CA 0.958 62.992 62.100 -0.111 0.000 1.144 84 T CB -0.143 68.612 68.868 -0.188 0.000 0.864 84 T HN 0.194 nan 8.240 nan 0.000 0.444 85 L N 0.252 121.402 121.223 -0.120 0.000 2.072 85 L HA -0.044 4.336 4.340 0.067 0.000 0.205 85 L C 2.801 179.657 176.870 -0.024 0.000 1.079 85 L CA 1.018 55.808 54.840 -0.083 0.000 0.752 85 L CB -0.459 41.589 42.059 -0.019 0.000 0.906 85 L HN 0.108 nan 8.230 nan 0.000 0.436 86 K N 0.576 120.969 120.400 -0.012 0.000 2.032 86 K HA -0.135 4.226 4.320 0.067 0.000 0.209 86 K C 2.147 178.762 176.600 0.025 0.000 1.048 86 K CA 1.606 57.912 56.287 0.031 0.000 0.927 86 K CB -0.419 32.127 32.500 0.078 0.000 0.712 86 K HN 0.258 nan 8.250 nan 0.000 0.441 87 A N 1.024 123.853 122.820 0.015 0.000 2.070 87 A HA -0.031 4.329 4.320 0.067 0.000 0.220 87 A C 2.136 179.741 177.584 0.035 0.000 1.159 87 A CA 1.746 53.797 52.037 0.024 0.000 0.656 87 A CB -0.308 18.706 19.000 0.023 0.000 0.800 87 A HN 0.311 nan 8.150 nan 0.000 0.453 88 A N -1.644 121.198 122.820 0.036 0.000 2.218 88 A HA 0.428 4.789 4.320 0.067 0.000 0.209 88 A C 1.696 179.320 177.584 0.068 0.000 1.168 88 A CA 1.038 53.119 52.037 0.073 0.000 0.804 88 A CB -0.855 18.211 19.000 0.111 0.000 0.834 88 A HN 1.811 nan 8.150 nan 0.000 0.482 89 G N -0.254 108.573 108.800 0.045 0.000 2.273 89 G HA2 -0.234 3.766 3.960 0.067 0.000 0.280 89 G HA3 -0.234 3.766 3.960 0.067 0.000 0.280 89 G C -0.043 174.883 174.900 0.044 0.000 1.047 89 G CA 0.504 45.629 45.100 0.041 0.000 0.869 89 G HN 0.506 nan 8.290 nan 0.000 0.502 90 I N 0.963 121.555 120.570 0.037 0.000 2.312 90 I HA 0.267 4.477 4.170 0.067 0.000 0.290 90 I C -0.940 175.180 176.117 0.005 0.000 1.008 90 I CA -2.400 58.918 61.300 0.029 0.000 1.226 90 I CB 1.996 40.021 38.000 0.041 0.000 1.371 90 I HN -0.052 nan 8.210 nan 0.000 0.468 91 P HA 0.221 nan 4.420 nan 0.000 0.261 91 P C -0.102 177.155 177.300 -0.072 0.000 1.268 91 P CA 0.290 63.361 63.100 -0.049 0.000 0.833 91 P CB 0.903 32.555 31.700 -0.080 0.000 1.231 92 A N -0.375 122.419 122.820 -0.043 0.000 2.572 92 A HA 0.779 5.140 4.320 0.067 0.000 0.295 92 A C -1.569 176.038 177.584 0.039 0.000 1.072 92 A CA -0.416 51.606 52.037 -0.024 0.000 0.691 92 A CB 1.746 20.716 19.000 -0.051 0.000 1.291 92 A HN 0.101 nan 8.150 nan 0.000 0.404 93 A N 0.807 123.706 122.820 0.133 0.000 2.547 93 A HA 0.744 5.104 4.320 0.067 0.000 0.297 93 A C -1.369 176.429 177.584 0.357 0.000 1.056 93 A CA -0.283 51.876 52.037 0.203 0.000 0.688 93 A CB 0.908 20.154 19.000 0.409 0.000 1.282 93 A HN 0.858 nan 8.150 nan 0.000 0.400 94 I N 2.437 123.110 120.570 0.170 0.000 2.410 94 I HA 0.358 4.569 4.170 0.067 0.000 0.286 94 I C -0.916 175.274 176.117 0.122 0.000 1.009 94 I CA -0.721 60.673 61.300 0.157 0.000 1.111 94 I CB 1.701 39.650 38.000 -0.085 0.000 1.262 94 I HN 0.609 nan 8.210 nan 0.000 0.443 95 L N 6.672 127.855 121.223 -0.066 0.000 2.307 95 L HA 0.445 4.825 4.340 0.067 0.000 0.282 95 L C 0.694 177.505 176.870 -0.099 0.000 1.051 95 L CA 0.105 54.798 54.840 -0.245 0.000 0.804 95 L CB 1.660 43.224 42.059 -0.824 0.000 1.197 95 L HN 0.678 nan 8.230 nan 0.000 0.431 96 T N 2.440 116.872 114.554 -0.203 0.000 3.162 96 T HA 0.343 4.733 4.350 0.067 0.000 0.264 96 T C 1.218 175.955 174.700 0.060 0.000 0.959 96 T CA -0.049 61.940 62.100 -0.185 0.000 1.118 96 T CB 0.221 68.741 68.868 -0.579 0.000 0.979 96 T HN 0.776 nan 8.240 nan 0.000 0.679 97 A N 2.978 125.874 122.820 0.128 0.000 2.019 97 A HA 0.095 4.456 4.320 0.067 0.000 0.219 97 A C 1.081 178.866 177.584 0.336 0.000 1.164 97 A CA 0.859 52.989 52.037 0.156 0.000 0.644 97 A CB -0.106 18.849 19.000 -0.076 0.000 0.805 97 A HN 0.770 nan 8.150 nan 0.000 0.449 98 K N -0.728 119.891 120.400 0.365 0.000 2.589 98 K HA 0.254 4.614 4.320 0.067 0.000 0.253 98 K C -1.290 175.618 176.600 0.513 0.000 0.974 98 K CA -0.599 55.927 56.287 0.399 0.000 0.835 98 K CB 0.898 33.642 32.500 0.407 0.000 1.272 98 K HN 0.471 nan 8.250 nan 0.000 0.444 99 H N 1.605 120.894 119.070 0.365 0.000 2.497 99 H HA 0.315 4.911 4.556 0.067 0.000 0.331 99 H C 0.956 176.517 175.328 0.389 0.000 1.457 99 H CA 0.796 57.095 56.048 0.419 0.000 1.459 99 H CB 1.912 31.897 29.762 0.371 0.000 1.728 99 H HN 0.788 nan 8.280 nan 0.000 0.691 100 A N 0.717 123.618 122.820 0.135 0.000 2.076 100 A HA -0.229 4.131 4.320 0.067 0.000 0.220 100 A C 1.703 179.423 177.584 0.227 0.000 1.160 100 A CA 1.913 54.051 52.037 0.169 0.000 0.653 100 A CB -0.852 18.241 19.000 0.155 0.000 0.801 100 A HN 0.834 nan 8.150 nan 0.000 0.455 101 D N -2.354 118.238 120.400 0.321 0.000 2.310 101 D HA 0.216 4.896 4.640 0.067 0.000 0.212 101 D C 1.323 177.865 176.300 0.403 0.000 0.965 101 D CA 1.153 55.335 54.000 0.303 0.000 0.879 101 D CB -0.346 40.614 40.800 0.267 0.000 0.921 101 D HN 0.727 nan 8.370 nan 0.000 0.510 102 G N -0.497 108.549 108.800 0.412 0.000 2.176 102 G HA2 -0.306 3.694 3.960 0.067 0.000 0.253 102 G HA3 -0.306 3.694 3.960 0.067 0.000 0.253 102 G C 0.053 175.238 174.900 0.476 0.000 0.979 102 G CA -0.013 45.361 45.100 0.457 0.000 0.641 102 G HN 0.441 nan 8.290 nan 0.000 0.530 103 F N 2.658 122.729 119.950 0.201 0.000 2.472 103 F HA 0.548 5.115 4.527 0.067 0.000 0.364 103 F C 0.880 176.597 175.800 -0.139 0.000 1.090 103 F CA -0.716 57.157 58.000 -0.211 0.000 1.188 103 F CB 0.403 39.140 39.000 -0.438 0.000 1.105 103 F HN 0.197 nan 8.300 nan 0.000 0.536 104 C N 7.878 126.684 119.300 -0.824 0.000 2.369 104 C HA 0.257 4.758 4.460 0.067 0.000 0.358 104 C C 1.623 176.103 174.990 -0.849 0.000 1.274 104 C CA -0.830 57.768 59.018 -0.701 0.000 1.935 104 C CB 0.312 27.421 27.740 -1.052 0.000 2.431 104 C HN 0.907 nan 8.230 nan 0.000 0.545 105 L N 1.857 122.954 121.223 -0.210 0.000 2.591 105 L HA 0.133 4.513 4.340 0.067 0.000 0.228 105 L C 0.270 177.210 176.870 0.118 0.000 1.133 105 L CA 0.381 55.144 54.840 -0.129 0.000 0.880 105 L CB -0.311 41.797 42.059 0.082 0.000 1.033 105 L HN 0.871 nan 8.230 nan 0.000 0.450 106 W N -1.090 120.097 121.300 -0.189 0.000 2.962 106 W HA 0.469 5.170 4.660 0.067 0.000 0.341 106 W C -2.682 173.795 176.519 -0.071 0.000 1.155 106 W CA -2.237 55.074 57.345 -0.057 0.000 1.165 106 W CB 0.612 30.027 29.460 -0.074 0.000 1.435 106 W HN -0.327 nan 8.180 nan 0.000 0.546 107 P HA 0.035 nan 4.420 nan 0.000 0.231 107 P C 0.152 177.278 177.300 -0.290 0.000 1.811 107 P CA 0.255 63.219 63.100 -0.226 0.000 1.051 107 P CB 0.510 32.188 31.700 -0.036 0.000 1.951 108 S N 1.957 117.215 115.700 -0.736 0.000 2.558 108 S HA 0.006 4.517 4.470 0.067 0.000 0.288 108 S C 1.317 175.773 174.600 -0.239 0.000 1.318 108 S CA -0.015 57.910 58.200 -0.460 0.000 1.056 108 S CB 0.341 63.121 63.200 -0.699 0.000 0.853 108 S HN 0.219 nan 8.310 nan 0.000 0.505 109 K N 2.871 123.138 120.400 -0.221 0.000 2.486 109 K HA -0.014 4.347 4.320 0.067 0.000 0.194 109 K C 0.170 176.392 176.600 -0.631 0.000 1.033 109 K CA 0.933 56.929 56.287 -0.486 0.000 1.004 109 K CB 0.004 32.091 32.500 -0.689 0.000 0.798 109 K HN 0.700 nan 8.250 nan 0.000 0.495 110 Y N -0.646 119.641 120.300 -0.021 0.000 2.481 110 Y HA 0.161 4.751 4.550 0.067 0.000 0.247 110 Y C 0.681 176.703 175.900 0.203 0.000 1.151 110 Y CA -0.159 57.990 58.100 0.081 0.000 1.238 110 Y CB 1.246 39.763 38.460 0.095 0.000 1.179 110 Y HN -0.182 nan 8.280 nan 0.000 0.524 111 T N -1.372 113.277 114.554 0.158 0.000 2.843 111 T HA 0.225 4.616 4.350 0.067 0.000 0.302 111 T C -0.405 174.293 174.700 -0.004 0.000 1.232 111 T CA -0.533 61.639 62.100 0.120 0.000 1.009 111 T CB 1.474 70.462 68.868 0.200 0.000 1.254 111 T HN -0.026 nan 8.240 nan 0.000 0.504 112 D N 0.738 121.160 120.400 0.036 0.000 2.369 112 D HA 0.083 4.764 4.640 0.067 0.000 0.211 112 D C -0.403 175.915 176.300 0.030 0.000 1.077 112 D CA 0.219 54.227 54.000 0.012 0.000 0.842 112 D CB 0.330 41.160 40.800 0.049 0.000 0.947 112 D HN 0.422 nan 8.370 nan 0.000 0.509 113 Y N 2.460 122.678 120.300 -0.138 0.000 2.636 113 Y HA 0.223 4.813 4.550 0.067 0.000 0.334 113 Y C 0.158 175.838 175.900 -0.366 0.000 1.286 113 Y CA -0.610 57.363 58.100 -0.211 0.000 1.688 113 Y CB -0.540 37.642 38.460 -0.462 0.000 1.662 113 Y HN -0.184 nan 8.280 nan 0.000 0.465 114 S N -0.099 115.245 115.700 -0.593 0.000 2.661 114 S HA 0.221 4.731 4.470 0.067 0.000 0.268 114 S C 0.532 174.736 174.600 -0.660 0.000 1.162 114 S CA -0.359 57.213 58.200 -1.047 0.000 0.817 114 S CB 0.234 63.005 63.200 -0.716 0.000 1.141 114 S HN 0.464 nan 8.310 nan 0.000 0.477 115 V N -0.155 119.364 119.914 -0.657 0.000 2.546 115 V HA -0.100 4.060 4.120 0.067 0.000 0.254 115 V C 2.316 178.432 176.094 0.037 0.000 1.076 115 V CA 2.267 64.514 62.300 -0.088 0.000 1.087 115 V CB -1.419 30.450 31.823 0.077 0.000 0.674 115 V HN 0.947 nan 8.190 nan 0.000 0.470 116 K N 0.645 120.996 120.400 -0.082 0.000 2.211 116 K HA -0.144 4.217 4.320 0.067 0.000 0.204 116 K C 1.263 177.865 176.600 0.004 0.000 1.047 116 K CA 1.673 57.935 56.287 -0.041 0.000 0.935 116 K CB -0.092 32.353 32.500 -0.093 0.000 0.728 116 K HN 0.593 nan 8.250 nan 0.000 0.452 117 N N -0.173 118.539 118.700 0.019 0.000 2.282 117 N HA 0.127 4.908 4.740 0.067 0.000 0.240 117 N C -0.914 174.658 175.510 0.104 0.000 1.182 117 N CA 0.011 53.093 53.050 0.054 0.000 0.874 117 N CB 1.316 39.829 38.487 0.044 0.000 1.126 117 N HN 0.109 nan 8.380 nan 0.000 0.516 118 A N 0.029 122.949 122.820 0.166 0.000 2.271 118 A HA 0.700 5.060 4.320 0.067 0.000 0.288 118 A C 1.323 179.006 177.584 0.164 0.000 1.094 118 A CA -0.025 52.149 52.037 0.228 0.000 0.828 118 A CB 0.602 19.884 19.000 0.471 0.000 1.091 118 A HN 0.171 nan 8.150 nan 0.000 0.493 119 A N -0.003 122.893 122.820 0.126 0.000 1.930 119 A HA 0.008 4.368 4.320 0.067 0.000 0.217 119 A C 0.892 178.552 177.584 0.127 0.000 1.175 119 A CA 0.719 52.804 52.037 0.080 0.000 0.627 119 A CB -0.684 18.330 19.000 0.024 0.000 0.815 119 A HN 1.000 nan 8.150 nan 0.000 0.443 120 W N 1.573 122.864 121.300 -0.014 0.000 2.385 120 W HA 0.139 4.840 4.660 0.067 0.000 0.336 120 W C 0.582 177.129 176.519 0.045 0.000 1.351 120 W CA 0.869 58.210 57.345 -0.007 0.000 1.295 120 W CB -0.151 29.337 29.460 0.048 0.000 1.239 120 W HN 0.433 nan 8.180 nan 0.000 0.565 121 K N 4.649 124.826 120.400 -0.372 0.000 3.020 121 K HA -0.484 3.877 4.320 0.067 0.000 0.266 121 K C 0.613 177.084 176.600 -0.216 0.000 1.067 121 K CA 1.125 57.130 56.287 -0.471 0.000 0.780 121 K CB -1.625 30.318 32.500 -0.928 0.000 1.220 121 K HN 0.888 nan 8.250 nan 0.000 0.483 122 N N -0.894 117.748 118.700 -0.096 0.000 2.708 122 N HA -0.266 4.515 4.740 0.067 0.000 0.249 122 N C 0.515 176.009 175.510 -0.026 0.000 1.097 122 N CA 0.767 53.792 53.050 -0.043 0.000 0.710 122 N CB -0.853 37.602 38.487 -0.052 0.000 1.032 122 N HN 0.804 nan 8.380 nan 0.000 0.551 123 G N -0.582 108.219 108.800 0.002 0.000 2.157 123 G HA2 -0.299 3.701 3.960 0.067 0.000 0.248 123 G HA3 -0.299 3.701 3.960 0.067 0.000 0.248 123 G C 0.478 175.375 174.900 -0.005 0.000 0.979 123 G CA 0.731 45.851 45.100 0.032 0.000 0.650 123 G HN 0.560 nan 8.290 nan 0.000 0.529 124 K N 0.305 120.663 120.400 -0.070 0.000 2.372 124 K HA 0.368 4.728 4.320 0.067 0.000 0.200 124 K C 1.505 178.032 176.600 -0.122 0.000 1.022 124 K CA 0.255 56.490 56.287 -0.087 0.000 1.125 124 K CB 0.892 33.332 32.500 -0.100 0.000 0.855 124 K HN 0.380 nan 8.250 nan 0.000 0.524 125 G N 0.716 109.415 108.800 -0.169 0.000 2.522 125 G HA2 0.179 4.179 3.960 0.067 0.000 0.304 125 G HA3 0.179 4.179 3.960 0.067 0.000 0.304 125 G C -1.128 173.915 174.900 0.238 0.000 1.210 125 G CA -0.118 44.850 45.100 -0.220 0.000 0.960 125 G HN 0.050 nan 8.290 nan 0.000 0.497 126 D N -0.196 120.454 120.400 0.416 0.000 2.365 126 D HA 0.170 4.850 4.640 0.067 0.000 0.235 126 D C 0.980 177.594 176.300 0.522 0.000 1.368 126 D CA -0.584 53.692 54.000 0.459 0.000 1.001 126 D CB 1.517 42.529 40.800 0.352 0.000 1.364 126 D HN 0.025 nan 8.370 nan 0.000 0.577 127 V N 2.716 122.929 119.914 0.498 0.000 2.427 127 V HA -0.155 4.005 4.120 0.067 0.000 0.248 127 V C 2.422 178.710 176.094 0.324 0.000 1.051 127 V CA 1.270 63.789 62.300 0.365 0.000 1.048 127 V CB -0.226 31.762 31.823 0.274 0.000 0.666 127 V HN 0.528 nan 8.190 nan 0.000 0.456 128 V N 0.256 120.354 119.914 0.307 0.000 2.343 128 V HA -0.256 3.904 4.120 0.067 0.000 0.247 128 V C 2.607 178.934 176.094 0.388 0.000 1.051 128 V CA 2.276 64.720 62.300 0.241 0.000 1.036 128 V CB -0.815 30.927 31.823 -0.135 0.000 0.654 128 V HN 0.480 nan 8.190 nan 0.000 0.451 129 R N 0.810 121.598 120.500 0.480 0.000 2.083 129 R HA -0.181 4.199 4.340 0.067 0.000 0.237 129 R C 2.173 178.623 176.300 0.250 0.000 1.137 129 R CA 2.006 58.358 56.100 0.420 0.000 0.951 129 R CB -0.584 29.917 30.300 0.334 0.000 0.851 129 R HN 0.632 nan 8.270 nan 0.000 0.434 130 E N -0.823 119.516 120.200 0.231 0.000 2.085 130 E HA -0.220 4.170 4.350 0.067 0.000 0.194 130 E C 1.782 178.412 176.600 0.051 0.000 0.994 130 E CA 1.389 57.860 56.400 0.119 0.000 0.801 130 E CB -0.358 29.413 29.700 0.118 0.000 0.743 130 E HN 0.330 nan 8.360 nan 0.000 0.453 131 F N 1.792 121.722 119.950 -0.033 0.000 2.046 131 F HA -0.238 4.329 4.527 0.067 0.000 0.297 131 F C 2.313 178.147 175.800 0.057 0.000 1.123 131 F CA 1.799 59.775 58.000 -0.040 0.000 1.199 131 F CB -0.609 38.435 39.000 0.073 0.000 0.972 131 F HN -0.085 nan 8.300 nan 0.000 0.474 132 V N -1.775 118.088 119.914 -0.085 0.000 2.548 132 V HA -0.146 4.014 4.120 0.067 0.000 0.249 132 V C 1.955 178.003 176.094 -0.076 0.000 1.055 132 V CA 2.000 64.207 62.300 -0.155 0.000 1.065 132 V CB -0.978 30.905 31.823 0.102 0.000 0.681 132 V HN 0.226 nan 8.190 nan 0.000 0.462 133 D N 1.690 122.084 120.400 -0.011 0.000 2.117 133 D HA -0.086 4.594 4.640 0.067 0.000 0.197 133 D C 2.295 178.588 176.300 -0.011 0.000 0.987 133 D CA 2.116 56.114 54.000 -0.003 0.000 0.829 133 D CB -0.368 40.443 40.800 0.017 0.000 0.961 133 D HN 0.593 nan 8.370 nan 0.000 0.460 134 A N 0.157 122.951 122.820 -0.044 0.000 1.897 134 A HA -0.142 4.218 4.320 0.067 0.000 0.215 134 A C 2.550 180.157 177.584 0.039 0.000 1.181 134 A CA 1.099 53.140 52.037 0.007 0.000 0.620 134 A CB -0.930 18.004 19.000 -0.111 0.000 0.821 134 A HN 0.331 nan 8.150 nan 0.000 0.443 135 C N -0.736 118.489 119.300 -0.126 0.000 2.393 135 C HA -0.154 4.346 4.460 0.067 0.000 0.276 135 C C 2.703 177.704 174.990 0.018 0.000 1.215 135 C CA 1.448 60.407 59.018 -0.098 0.000 1.743 135 C CB -1.172 26.413 27.740 -0.258 0.000 2.044 135 C HN 0.786 nan 8.230 nan 0.000 0.464 136 E N 0.593 120.795 120.200 0.003 0.000 2.058 136 E HA -0.285 4.105 4.350 0.067 0.000 0.194 136 E C 2.156 178.775 176.600 0.030 0.000 0.997 136 E CA 1.612 58.029 56.400 0.029 0.000 0.801 136 E CB -0.310 29.402 29.700 0.020 0.000 0.746 136 E HN 0.730 nan 8.360 nan 0.000 0.450 137 E N -0.935 119.288 120.200 0.038 0.000 2.153 137 E HA -0.195 4.195 4.350 0.067 0.000 0.194 137 E C 1.126 177.657 176.600 -0.116 0.000 0.988 137 E CA 0.982 57.363 56.400 -0.031 0.000 0.811 137 E CB -0.023 29.661 29.700 -0.027 0.000 0.746 137 E HN 0.403 nan 8.360 nan 0.000 0.466 138 Y N -0.738 119.543 120.300 -0.031 0.000 2.457 138 Y HA 0.273 4.863 4.550 0.067 0.000 0.263 138 Y C 1.241 177.128 175.900 -0.021 0.000 1.164 138 Y CA 0.476 58.562 58.100 -0.023 0.000 1.274 138 Y CB 1.241 39.689 38.460 -0.020 0.000 1.097 138 Y HN 0.204 nan 8.280 nan 0.000 0.523 139 G N 1.023 109.875 108.800 0.086 0.000 2.176 139 G HA2 -0.279 3.721 3.960 0.067 0.000 0.252 139 G HA3 -0.279 3.721 3.960 0.067 0.000 0.252 139 G C -0.177 174.737 174.900 0.023 0.000 1.024 139 G CA 0.182 45.307 45.100 0.042 0.000 0.755 139 G HN 0.271 nan 8.290 nan 0.000 0.507 140 L N -0.997 120.247 121.223 0.036 0.000 2.352 140 L HA 0.566 4.947 4.340 0.067 0.000 0.269 140 L C 0.724 177.569 176.870 -0.042 0.000 1.034 140 L CA -1.077 53.757 54.840 -0.010 0.000 0.806 140 L CB 1.239 43.315 42.059 0.028 0.000 1.244 140 L HN -0.012 nan 8.230 nan 0.000 0.447 141 K N 1.430 121.753 120.400 -0.128 0.000 2.258 141 K HA 0.540 4.900 4.320 0.067 0.000 0.284 141 K C -0.396 176.259 176.600 0.091 0.000 1.051 141 K CA -0.375 55.810 56.287 -0.169 0.000 0.923 141 K CB 1.446 33.542 32.500 -0.674 0.000 1.046 141 K HN 0.650 nan 8.250 nan 0.000 0.474 142 A N 2.277 125.257 122.820 0.267 0.000 2.309 142 A HA 0.691 5.051 4.320 0.067 0.000 0.298 142 A C 0.100 177.917 177.584 0.388 0.000 1.165 142 A CA -0.294 51.895 52.037 0.253 0.000 0.821 142 A CB 0.982 20.052 19.000 0.117 0.000 1.102 142 A HN 0.782 nan 8.150 nan 0.000 0.500 143 G N 0.280 109.342 108.800 0.437 0.000 2.642 143 G HA2 0.604 4.604 3.960 0.067 0.000 0.293 143 G HA3 0.604 4.604 3.960 0.067 0.000 0.293 143 G C -1.242 173.851 174.900 0.321 0.000 1.341 143 G CA -0.477 44.828 45.100 0.340 0.000 0.916 143 G HN 0.493 nan 8.290 nan 0.000 0.474 144 I N 0.760 121.463 120.570 0.222 0.000 2.447 144 I HA 0.244 4.454 4.170 0.067 0.000 0.287 144 I C -1.364 174.902 176.117 0.248 0.000 1.023 144 I CA -0.956 60.443 61.300 0.165 0.000 1.083 144 I CB 1.724 39.755 38.000 0.051 0.000 1.245 144 I HN 0.645 nan 8.210 nan 0.000 0.434 145 Y N 7.507 127.883 120.300 0.126 0.000 2.383 145 Y HA 0.515 5.106 4.550 0.067 0.000 0.344 145 Y C -0.993 175.022 175.900 0.192 0.000 0.986 145 Y CA -0.576 57.658 58.100 0.224 0.000 1.175 145 Y CB 1.173 39.718 38.460 0.140 0.000 1.152 145 Y HN 0.509 nan 8.280 nan 0.000 0.511 146 L N 7.227 128.614 121.223 0.273 0.000 2.388 146 L HA 0.565 4.945 4.340 0.067 0.000 0.267 146 L C 0.051 177.131 176.870 0.350 0.000 0.995 146 L CA -0.279 54.720 54.840 0.266 0.000 0.864 146 L CB 1.063 43.151 42.059 0.048 0.000 1.216 146 L HN 0.781 nan 8.230 nan 0.000 0.430 147 G N 5.227 114.239 108.800 0.354 0.000 2.299 147 G HA2 0.254 4.255 3.960 0.067 0.000 0.256 147 G HA3 0.254 4.255 3.960 0.067 0.000 0.256 147 G C -2.054 173.095 174.900 0.414 0.000 1.259 147 G CA -0.646 44.636 45.100 0.304 0.000 0.943 147 G HN 0.595 nan 8.290 nan 0.000 0.479 148 P HA -0.106 nan 4.420 nan 0.000 0.215 148 P C 0.606 178.107 177.300 0.335 0.000 1.157 148 P CA 0.820 64.040 63.100 0.201 0.000 0.859 148 P CB 0.133 31.919 31.700 0.144 0.000 0.786 149 H N 0.604 119.779 119.070 0.175 0.000 2.767 149 H HA 0.215 4.811 4.556 0.067 0.000 0.316 149 H C -0.522 174.896 175.328 0.151 0.000 1.059 149 H CA -0.110 56.002 56.048 0.107 0.000 1.461 149 H CB -0.453 29.359 29.762 0.084 0.000 1.475 149 H HN -0.154 nan 8.280 nan 0.000 0.531 150 D N 4.478 124.673 120.400 -0.341 0.000 2.462 150 D HA 0.153 4.833 4.640 0.067 0.000 0.245 150 D C 0.547 176.687 176.300 -0.266 0.000 1.122 150 D CA -0.483 53.433 54.000 -0.140 0.000 0.864 150 D CB 0.612 41.536 40.800 0.207 0.000 1.098 150 D HN 0.725 nan 8.370 nan 0.000 0.541 151 R N 1.500 121.856 120.500 -0.240 0.000 2.115 151 R HA -0.118 4.262 4.340 0.067 0.000 0.226 151 R C 1.604 177.876 176.300 -0.047 0.000 1.100 151 R CA 0.856 56.863 56.100 -0.156 0.000 0.980 151 R CB -0.083 30.194 30.300 -0.038 0.000 0.875 151 R HN 0.504 nan 8.270 nan 0.000 0.445 152 H N 1.088 120.122 119.070 -0.061 0.000 2.353 152 H HA -0.053 4.543 4.556 0.067 0.000 0.300 152 H C 1.810 177.072 175.328 -0.109 0.000 1.090 152 H CA 1.516 57.480 56.048 -0.140 0.000 1.327 152 H CB 0.237 29.867 29.762 -0.220 0.000 1.383 152 H HN 0.046 nan 8.280 nan 0.000 0.508 153 E N -0.351 119.818 120.200 -0.052 0.000 2.152 153 E HA -0.146 4.245 4.350 0.067 0.000 0.192 153 E C 2.104 178.662 176.600 -0.070 0.000 0.983 153 E CA 0.664 57.047 56.400 -0.029 0.000 0.818 153 E CB -0.254 29.558 29.700 0.187 0.000 0.758 153 E HN 0.684 nan 8.360 nan 0.000 0.467 154 H N 0.540 119.426 119.070 -0.306 0.000 2.489 154 H HA -0.049 4.548 4.556 0.067 0.000 0.295 154 H C 2.162 177.312 175.328 -0.297 0.000 1.082 154 H CA 0.720 56.436 56.048 -0.553 0.000 1.295 154 H CB 0.062 29.480 29.762 -0.573 0.000 1.380 154 H HN 0.145 nan 8.280 nan 0.000 0.548 155 L N 0.212 121.339 121.223 -0.160 0.000 2.275 155 L HA -0.074 4.306 4.340 0.067 0.000 0.215 155 L C 1.396 178.192 176.870 -0.124 0.000 1.119 155 L CA 0.224 54.966 54.840 -0.164 0.000 0.790 155 L CB -0.135 41.763 42.059 -0.267 0.000 0.919 155 L HN 0.011 nan 8.230 nan 0.000 0.443 156 S N -0.101 115.536 115.700 -0.106 0.000 2.548 156 S HA 0.155 4.666 4.470 0.067 0.000 0.277 156 S C -1.326 173.279 174.600 0.008 0.000 1.315 156 S CA -1.356 56.812 58.200 -0.052 0.000 1.050 156 S CB 1.021 64.200 63.200 -0.034 0.000 0.918 156 S HN -0.065 nan 8.310 nan 0.000 0.497 157 P HA 0.004 nan 4.420 nan 0.000 0.222 157 P C 0.752 178.075 177.300 0.038 0.000 1.147 157 P CA 0.975 64.085 63.100 0.018 0.000 0.790 157 P CB 0.013 31.716 31.700 0.005 0.000 0.780 158 L N -3.056 118.187 121.223 0.034 0.000 2.592 158 L HA 0.129 4.510 4.340 0.067 0.000 0.227 158 L C 0.893 177.785 176.870 0.036 0.000 1.127 158 L CA -0.592 54.264 54.840 0.026 0.000 0.884 158 L CB -0.636 41.425 42.059 0.003 0.000 1.065 158 L HN -0.047 nan 8.230 nan 0.000 0.457 159 Y N 2.496 122.764 120.300 -0.053 0.000 2.620 159 Y HA 0.101 4.692 4.550 0.067 0.000 0.330 159 Y C 0.743 176.615 175.900 -0.048 0.000 1.186 159 Y CA 0.069 58.122 58.100 -0.079 0.000 1.467 159 Y CB 0.532 38.902 38.460 -0.149 0.000 1.262 159 Y HN 0.095 nan 8.280 nan 0.000 0.550 160 T N 0.618 114.856 114.554 -0.526 0.000 2.883 160 T HA 0.230 4.620 4.350 0.067 0.000 0.301 160 T C 0.599 174.978 174.700 -0.536 0.000 1.158 160 T CA -0.436 61.475 62.100 -0.314 0.000 1.007 160 T CB 1.449 70.239 68.868 -0.130 0.000 1.186 160 T HN 0.522 nan 8.240 nan 0.000 0.499 161 T N 0.608 115.054 114.554 -0.180 0.000 2.788 161 T HA -0.092 4.298 4.350 0.067 0.000 0.268 161 T C 1.679 176.323 174.700 -0.093 0.000 1.044 161 T CA 1.992 64.044 62.100 -0.080 0.000 1.139 161 T CB -0.373 68.512 68.868 0.028 0.000 0.867 161 T HN 0.846 nan 8.240 nan 0.000 0.454 162 E N 1.061 121.195 120.200 -0.109 0.000 2.106 162 E HA -0.056 4.334 4.350 0.067 0.000 0.192 162 E C 2.310 178.852 176.600 -0.097 0.000 0.984 162 E CA 1.079 57.416 56.400 -0.104 0.000 0.806 162 E CB -0.024 29.619 29.700 -0.094 0.000 0.750 162 E HN 0.365 nan 8.360 nan 0.000 0.458 163 R N -1.065 119.361 120.500 -0.123 0.000 2.075 163 R HA -0.124 4.257 4.340 0.067 0.000 0.232 163 R C 2.220 178.496 176.300 -0.041 0.000 1.126 163 R CA 1.432 57.475 56.100 -0.094 0.000 0.963 163 R CB -0.502 29.718 30.300 -0.135 0.000 0.858 163 R HN 0.294 nan 8.270 nan 0.000 0.435 164 Y N 1.987 122.147 120.300 -0.233 0.000 2.293 164 Y HA -0.191 4.399 4.550 0.067 0.000 0.291 164 Y C 2.265 178.288 175.900 0.205 0.000 1.137 164 Y CA 1.421 59.491 58.100 -0.050 0.000 1.202 164 Y CB -0.019 38.332 38.460 -0.183 0.000 0.990 164 Y HN -0.122 nan 8.280 nan 0.000 0.537 165 K N 0.078 120.555 120.400 0.128 0.000 2.063 165 K HA -0.220 4.140 4.320 0.067 0.000 0.208 165 K C 1.822 178.546 176.600 0.206 0.000 1.048 165 K CA 1.905 58.311 56.287 0.198 0.000 0.928 165 K CB -0.063 32.410 32.500 -0.045 0.000 0.713 165 K HN 0.268 nan 8.250 nan 0.000 0.442 166 E N -0.068 120.144 120.200 0.020 0.000 2.072 166 E HA -0.194 4.196 4.350 0.067 0.000 0.191 166 E C 1.832 178.335 176.600 -0.162 0.000 0.985 166 E CA 0.997 57.340 56.400 -0.095 0.000 0.801 166 E CB -0.547 29.101 29.700 -0.088 0.000 0.750 166 E HN 0.447 nan 8.360 nan 0.000 0.452 167 Y N 0.628 120.852 120.300 -0.127 0.000 2.097 167 Y HA -0.327 4.264 4.550 0.067 0.000 0.282 167 Y C 2.351 178.117 175.900 -0.224 0.000 1.152 167 Y CA 1.859 59.901 58.100 -0.097 0.000 1.136 167 Y CB -0.838 37.573 38.460 -0.082 0.000 0.975 167 Y HN 0.074 nan 8.280 nan 0.000 0.498 168 Y N 0.439 120.379 120.300 -0.600 0.000 2.128 168 Y HA -0.280 4.310 4.550 0.067 0.000 0.284 168 Y C 2.551 178.042 175.900 -0.682 0.000 1.154 168 Y CA 2.166 59.761 58.100 -0.841 0.000 1.149 168 Y CB -0.806 36.968 38.460 -1.145 0.000 0.976 168 Y HN 0.230 nan 8.280 nan 0.000 0.505 169 A N -0.505 122.172 122.820 -0.240 0.000 1.902 169 A HA -0.214 4.147 4.320 0.067 0.000 0.217 169 A C 1.999 179.399 177.584 -0.307 0.000 1.181 169 A CA 1.817 53.759 52.037 -0.159 0.000 0.623 169 A CB -1.037 18.019 19.000 0.093 0.000 0.818 169 A HN 0.640 nan 8.150 nan 0.000 0.443 170 H N -0.104 118.741 119.070 -0.376 0.000 2.319 170 H HA -0.135 4.462 4.556 0.067 0.000 0.299 170 H C 2.259 177.325 175.328 -0.437 0.000 1.092 170 H CA 1.908 57.603 56.048 -0.588 0.000 1.302 170 H CB -0.401 28.594 29.762 -1.278 0.000 1.373 170 H HN 0.659 nan 8.280 nan 0.000 0.497 171 Q N -0.215 119.381 119.800 -0.339 0.000 2.084 171 Q HA -0.120 4.261 4.340 0.067 0.000 0.202 171 Q C 2.498 178.345 176.000 -0.255 0.000 0.978 171 Q CA 0.787 56.498 55.803 -0.153 0.000 0.844 171 Q CB -0.219 28.362 28.738 -0.263 0.000 0.898 171 Q HN 0.175 nan 8.270 nan 0.000 0.426 172 L N 0.788 121.740 121.223 -0.453 0.000 2.043 172 L HA -0.123 4.257 4.340 0.067 0.000 0.212 172 L C 2.168 178.927 176.870 -0.185 0.000 1.075 172 L CA 2.280 56.905 54.840 -0.359 0.000 0.752 172 L CB -1.127 40.736 42.059 -0.326 0.000 0.891 172 L HN 0.220 nan 8.230 nan 0.000 0.432 173 G N -1.436 107.284 108.800 -0.133 0.000 2.442 173 G HA2 -0.256 3.745 3.960 0.067 0.000 0.219 173 G HA3 -0.256 3.745 3.960 0.067 0.000 0.219 173 G C 1.432 176.338 174.900 0.010 0.000 1.141 173 G CA 0.839 45.911 45.100 -0.047 0.000 0.763 173 G HN 0.541 nan 8.290 nan 0.000 0.554 174 E N 0.010 120.242 120.200 0.053 0.000 2.047 174 E HA -0.017 4.374 4.350 0.067 0.000 0.191 174 E C 2.520 179.167 176.600 0.078 0.000 0.987 174 E CA 0.625 57.111 56.400 0.143 0.000 0.799 174 E CB -0.195 29.700 29.700 0.325 0.000 0.752 174 E HN 0.382 nan 8.360 nan 0.000 0.449 175 L N 0.227 121.355 121.223 -0.159 0.000 2.217 175 L HA -0.057 4.323 4.340 0.067 0.000 0.211 175 L C 2.190 179.014 176.870 -0.077 0.000 1.107 175 L CA 0.382 55.055 54.840 -0.279 0.000 0.783 175 L CB -0.059 41.638 42.059 -0.603 0.000 0.919 175 L HN 0.197 nan 8.230 nan 0.000 0.442 176 M N -1.670 117.890 119.600 -0.066 0.000 2.556 176 M HA 0.041 4.561 4.480 0.067 0.000 0.245 176 M C 1.814 178.105 176.300 -0.015 0.000 1.128 176 M CA 0.826 56.100 55.300 -0.043 0.000 1.069 176 M CB -0.208 32.357 32.600 -0.060 0.000 1.469 176 M HN 0.069 nan 8.290 nan 0.000 0.494 177 S N -0.130 115.581 115.700 0.019 0.000 2.641 177 S HA 0.071 4.581 4.470 0.067 0.000 0.239 177 S C 0.897 175.505 174.600 0.013 0.000 1.081 177 S CA 0.223 58.432 58.200 0.014 0.000 0.904 177 S CB 0.555 63.767 63.200 0.020 0.000 0.803 177 S HN 0.351 nan 8.310 nan 0.000 0.510 178 D N -0.182 120.247 120.400 0.047 0.000 2.431 178 D HA 0.224 4.904 4.640 0.067 0.000 0.213 178 D C -0.504 175.601 176.300 -0.326 0.000 1.130 178 D CA 0.212 54.148 54.000 -0.108 0.000 0.834 178 D CB 0.329 41.051 40.800 -0.130 0.000 0.985 178 D HN 0.368 nan 8.370 nan 0.000 0.504 179 Y N 0.348 120.630 120.300 -0.031 0.000 2.706 179 Y HA 0.400 4.990 4.550 0.067 0.000 0.255 179 Y C 1.428 177.323 175.900 -0.008 0.000 1.163 179 Y CA -0.214 57.876 58.100 -0.017 0.000 1.174 179 Y CB 0.934 39.373 38.460 -0.036 0.000 1.200 179 Y HN -0.024 nan 8.280 nan 0.000 0.544 180 G N 1.089 109.919 108.800 0.050 0.000 2.642 180 G HA2 -0.304 3.697 3.960 0.067 0.000 0.231 180 G HA3 -0.304 3.697 3.960 0.067 0.000 0.231 180 G C -0.517 174.392 174.900 0.014 0.000 1.338 180 G CA -0.653 44.464 45.100 0.029 0.000 0.883 180 G HN 0.228 nan 8.290 nan 0.000 0.570 181 K N 0.086 120.485 120.400 -0.001 0.000 2.322 181 K HA 0.487 4.848 4.320 0.067 0.000 0.283 181 K C 0.035 176.597 176.600 -0.063 0.000 1.042 181 K CA -0.534 55.689 56.287 -0.107 0.000 0.958 181 K CB 0.154 32.558 32.500 -0.160 0.000 0.984 181 K HN 0.377 nan 8.250 nan 0.000 0.473 182 I N 5.306 125.783 120.570 -0.155 0.000 2.389 182 I HA 0.125 4.336 4.170 0.067 0.000 0.288 182 I C -0.221 175.828 176.117 -0.113 0.000 0.999 182 I CA -0.544 60.743 61.300 -0.021 0.000 1.129 182 I CB 1.074 39.076 38.000 0.004 0.000 1.288 182 I HN 0.888 nan 8.210 nan 0.000 0.444 183 W N 3.515 124.859 121.300 0.074 0.000 3.107 183 W HA 0.250 4.950 4.660 0.067 0.000 0.293 183 W C 0.762 177.338 176.519 0.095 0.000 1.239 183 W CA 0.004 57.397 57.345 0.081 0.000 1.653 183 W CB 0.868 30.384 29.460 0.093 0.000 1.068 183 W HN 0.463 nan 8.180 nan 0.000 0.615 184 E N -0.543 119.834 120.200 0.295 0.000 2.335 184 E HA 0.350 4.740 4.350 0.067 0.000 0.280 184 E C -1.161 175.532 176.600 0.156 0.000 0.918 184 E CA -0.279 56.252 56.400 0.217 0.000 0.765 184 E CB 1.671 31.540 29.700 0.282 0.000 1.218 184 E HN -0.372 nan 8.360 nan 0.000 0.425 185 T N 3.047 117.637 114.554 0.061 0.000 2.841 185 T HA 0.377 4.767 4.350 0.067 0.000 0.285 185 T C -1.681 172.996 174.700 -0.039 0.000 0.991 185 T CA -0.384 61.706 62.100 -0.017 0.000 0.966 185 T CB 0.474 69.230 68.868 -0.186 0.000 0.962 185 T HN 0.360 nan 8.240 nan 0.000 0.438 186 W N 3.775 125.016 121.300 -0.099 0.000 2.471 186 W HA 0.592 5.292 4.660 0.067 0.000 0.318 186 W C -1.553 175.004 176.519 0.063 0.000 1.034 186 W CA -0.751 56.602 57.345 0.014 0.000 1.224 186 W CB 1.135 30.638 29.460 0.071 0.000 1.335 186 W HN 0.556 nan 8.180 nan 0.000 0.452 187 W N 6.033 127.432 121.300 0.165 0.000 2.322 187 W HA 0.162 4.862 4.660 0.067 0.000 0.321 187 W C 0.076 176.620 176.519 0.042 0.000 0.991 187 W CA -1.511 55.907 57.345 0.122 0.000 1.448 187 W CB 0.333 29.912 29.460 0.199 0.000 1.239 187 W HN 0.194 nan 8.180 nan 0.000 0.399 188 D N 0.701 121.265 120.400 0.273 0.000 2.424 188 D HA 0.095 4.775 4.640 0.067 0.000 0.244 188 D C 1.362 177.777 176.300 0.192 0.000 1.134 188 D CA 0.591 54.750 54.000 0.265 0.000 0.881 188 D CB 1.649 42.653 40.800 0.339 0.000 1.191 188 D HN 0.539 nan 8.370 nan 0.000 0.445 189 G N 2.442 111.305 108.800 0.104 0.000 2.777 189 G HA2 0.134 4.135 3.960 0.067 0.000 0.211 189 G HA3 0.134 4.135 3.960 0.067 0.000 0.211 189 G C 0.619 175.566 174.900 0.077 0.000 1.149 189 G CA 0.427 45.578 45.100 0.086 0.000 0.785 189 G HN 0.692 nan 8.290 nan 0.000 0.536 190 A N 0.402 123.266 122.820 0.073 0.000 2.553 190 A HA 0.446 4.807 4.320 0.067 0.000 0.258 190 A C 1.767 179.370 177.584 0.032 0.000 1.069 190 A CA 0.947 53.022 52.037 0.063 0.000 0.767 190 A CB -0.718 18.343 19.000 0.100 0.000 0.997 190 A HN 1.661 nan 8.150 nan 0.000 0.512 191 G N 1.152 109.912 108.800 -0.067 0.000 2.155 191 G HA2 -0.012 3.989 3.960 0.067 0.000 0.257 191 G HA3 -0.012 3.989 3.960 0.067 0.000 0.257 191 G C 0.839 175.574 174.900 -0.275 0.000 0.983 191 G CA 0.741 45.651 45.100 -0.316 0.000 0.676 191 G HN 2.134 nan 8.290 nan 0.000 0.528 192 A N -0.141 122.666 122.820 -0.022 0.000 2.337 192 A HA 0.397 4.757 4.320 0.067 0.000 0.227 192 A C 1.682 179.319 177.584 0.089 0.000 1.259 192 A CA 1.147 53.240 52.037 0.094 0.000 0.870 192 A CB -0.075 19.047 19.000 0.204 0.000 0.927 192 A HN 0.392 nan 8.150 nan 0.000 0.497 193 D N 0.541 120.958 120.400 0.029 0.000 2.263 193 D HA -0.143 4.537 4.640 0.067 0.000 0.208 193 D C 1.252 177.584 176.300 0.055 0.000 0.971 193 D CA 1.078 55.106 54.000 0.047 0.000 0.867 193 D CB 0.034 40.847 40.800 0.022 0.000 0.929 193 D HN 0.659 nan 8.370 nan 0.000 0.492 194 E N 0.123 120.355 120.200 0.052 0.000 2.347 194 E HA 0.023 4.413 4.350 0.067 0.000 0.196 194 E C 0.492 177.125 176.600 0.055 0.000 1.008 194 E CA 0.104 56.545 56.400 0.067 0.000 0.852 194 E CB 0.292 30.059 29.700 0.113 0.000 0.783 194 E HN 0.254 nan 8.360 nan 0.000 0.505 195 L N 2.108 123.358 121.223 0.044 0.000 2.290 195 L HA 0.160 4.540 4.340 0.067 0.000 0.284 195 L C 0.683 177.532 176.870 -0.035 0.000 1.078 195 L CA -0.588 54.208 54.840 -0.073 0.000 0.815 195 L CB 0.920 42.859 42.059 -0.200 0.000 1.162 195 L HN 0.018 nan 8.230 nan 0.000 0.435 196 T N -1.816 112.670 114.554 -0.113 0.000 2.912 196 T HA 0.185 4.575 4.350 0.067 0.000 0.280 196 T C 1.127 175.825 174.700 -0.002 0.000 0.989 196 T CA -0.627 61.456 62.100 -0.028 0.000 0.995 196 T CB 1.520 70.357 68.868 -0.052 0.000 1.077 196 T HN 0.540 nan 8.240 nan 0.000 0.531 197 T N 2.146 116.736 114.554 0.062 0.000 2.759 197 T HA -0.001 4.389 4.350 0.067 0.000 0.269 197 T C -0.923 173.817 174.700 0.067 0.000 1.042 197 T CA 1.454 63.613 62.100 0.099 0.000 1.140 197 T CB -1.269 67.582 68.868 -0.028 0.000 0.864 197 T HN 0.562 nan 8.240 nan 0.000 0.455 198 P HA 0.075 nan 4.420 nan 0.000 0.222 198 P C 1.575 178.726 177.300 -0.249 0.000 1.153 198 P CA 0.343 63.393 63.100 -0.083 0.000 0.798 198 P CB -0.147 31.502 31.700 -0.085 0.000 0.796 199 V N -1.303 118.369 119.914 -0.404 0.000 2.295 199 V HA -0.258 3.902 4.120 0.067 0.000 0.246 199 V C 2.068 177.428 176.094 -1.224 0.000 1.049 199 V CA 1.843 63.660 62.300 -0.806 0.000 1.024 199 V CB -1.450 29.829 31.823 -0.907 0.000 0.648 199 V HN 0.054 nan 8.190 nan 0.000 0.447 200 Y N 0.181 119.950 120.300 -0.885 0.000 2.352 200 Y HA -0.160 4.431 4.550 0.068 0.000 0.292 200 Y C 2.651 178.140 175.900 -0.684 0.000 1.136 200 Y CA 1.766 59.348 58.100 -0.864 0.000 1.227 200 Y CB -0.384 37.831 38.460 -0.408 0.000 0.991 200 Y HN 0.126 nan 8.280 nan 0.000 0.545 201 R N -0.690 119.537 120.500 -0.455 0.000 2.075 201 R HA -0.210 4.170 4.340 0.067 0.000 0.232 201 R C 2.060 178.234 176.300 -0.210 0.000 1.126 201 R CA 1.752 57.514 56.100 -0.563 0.000 0.963 201 R CB -0.490 29.739 30.300 -0.118 0.000 0.858 201 R HN 0.380 nan 8.270 nan 0.000 0.435 202 H N -0.456 118.440 119.070 -0.290 0.000 2.352 202 H HA -0.184 4.412 4.556 0.067 0.000 0.299 202 H C 1.369 176.723 175.328 0.043 0.000 1.097 202 H CA 2.544 58.496 56.048 -0.159 0.000 1.311 202 H CB -0.152 29.471 29.762 -0.232 0.000 1.377 202 H HN 0.312 nan 8.280 nan 0.000 0.504 203 W N -0.372 120.887 121.300 -0.068 0.000 2.418 203 W HA -0.111 4.589 4.660 0.067 0.000 0.292 203 W C 2.265 178.888 176.519 0.174 0.000 1.213 203 W CA 0.774 58.144 57.345 0.041 0.000 1.283 203 W CB -1.624 27.879 29.460 0.072 0.000 1.119 203 W HN 0.296 nan 8.180 nan 0.000 0.542 204 Y N 2.395 122.821 120.300 0.209 0.000 2.165 204 Y HA -0.284 4.306 4.550 0.067 0.000 0.286 204 Y C 2.565 178.464 175.900 -0.002 0.000 1.155 204 Y CA 3.524 61.675 58.100 0.084 0.000 1.164 204 Y CB -0.751 37.436 38.460 -0.455 0.000 0.978 204 Y HN -0.042 nan 8.280 nan 0.000 0.513 205 K N 0.753 121.039 120.400 -0.190 0.000 2.148 205 K HA -0.020 4.340 4.320 0.067 0.000 0.204 205 K C 2.009 178.469 176.600 -0.233 0.000 1.050 205 K CA 1.758 57.866 56.287 -0.299 0.000 0.942 205 K CB -1.294 31.123 32.500 -0.138 0.000 0.724 205 K HN 0.625 nan 8.250 nan 0.000 0.446 206 I N 0.480 120.964 120.570 -0.143 0.000 2.252 206 I HA -0.223 3.988 4.170 0.067 0.000 0.245 206 I C 2.336 178.393 176.117 -0.100 0.000 1.102 206 I CA 0.972 62.206 61.300 -0.109 0.000 1.385 206 I CB -0.182 37.772 38.000 -0.076 0.000 1.064 206 I HN 0.114 nan 8.210 nan 0.000 0.414 207 V N 0.743 120.616 119.914 -0.068 0.000 2.295 207 V HA -0.275 3.885 4.120 0.067 0.000 0.246 207 V C 2.618 178.611 176.094 -0.167 0.000 1.049 207 V CA 1.929 64.179 62.300 -0.083 0.000 1.024 207 V CB -0.708 31.097 31.823 -0.030 0.000 0.648 207 V HN 0.340 nan 8.190 nan 0.000 0.447 208 R N 0.118 120.437 120.500 -0.301 0.000 2.115 208 R HA -0.133 4.247 4.340 0.067 0.000 0.230 208 R C 2.292 178.468 176.300 -0.205 0.000 1.111 208 R CA 1.689 57.602 56.100 -0.310 0.000 0.976 208 R CB -0.329 29.634 30.300 -0.560 0.000 0.870 208 R HN 0.692 nan 8.270 nan 0.000 0.445 209 E N 0.081 120.166 120.200 -0.192 0.000 2.072 209 E HA -0.158 4.232 4.350 0.067 0.000 0.190 209 E C 1.237 177.774 176.600 -0.105 0.000 0.982 209 E CA 1.048 57.370 56.400 -0.131 0.000 0.803 209 E CB 0.161 29.791 29.700 -0.116 0.000 0.755 209 E HN 0.247 nan 8.360 nan 0.000 0.453 210 K N -0.597 119.740 120.400 -0.104 0.000 2.243 210 K HA 0.047 4.408 4.320 0.067 0.000 0.201 210 K C 0.321 176.860 176.600 -0.102 0.000 1.051 210 K CA 0.482 56.717 56.287 -0.087 0.000 0.970 210 K CB 0.484 32.941 32.500 -0.072 0.000 0.755 210 K HN 0.005 nan 8.250 nan 0.000 0.465 211 Q N -0.129 119.599 119.800 -0.120 0.000 3.244 211 Q HA 0.173 4.553 4.340 0.067 0.000 0.249 211 Q C -2.421 173.487 176.000 -0.153 0.000 0.951 211 Q CA -1.548 54.166 55.803 -0.149 0.000 0.740 211 Q CB 1.528 30.182 28.738 -0.139 0.000 1.334 211 Q HN -0.020 nan 8.270 nan 0.000 0.448 212 P HA -0.109 nan 4.420 nan 0.000 0.220 212 P C 0.402 177.638 177.300 -0.107 0.000 1.148 212 P CA 1.148 64.179 63.100 -0.115 0.000 0.803 212 P CB 0.504 32.147 31.700 -0.096 0.000 0.782 213 D N -2.130 118.163 120.400 -0.178 0.000 2.339 213 D HA 0.001 4.681 4.640 0.067 0.000 0.217 213 D C 0.162 176.411 176.300 -0.085 0.000 1.050 213 D CA 0.066 53.971 54.000 -0.159 0.000 0.856 213 D CB -0.714 39.862 40.800 -0.373 0.000 0.922 213 D HN 0.103 nan 8.370 nan 0.000 0.518 214 C N 1.734 120.974 119.300 -0.100 0.000 2.566 214 C HA 0.211 4.712 4.460 0.067 0.000 0.393 214 C C 0.586 175.587 174.990 0.018 0.000 1.309 214 C CA -0.589 58.410 59.018 -0.032 0.000 1.801 214 C CB -0.632 27.066 27.740 -0.070 0.000 2.493 214 C HN -0.066 nan 8.230 nan 0.000 0.575 215 V N 8.737 128.701 119.914 0.084 0.000 2.508 215 V HA 0.223 4.383 4.120 0.067 0.000 0.281 215 V C 0.450 176.518 176.094 -0.045 0.000 1.041 215 V CA 0.261 62.580 62.300 0.031 0.000 1.016 215 V CB 0.849 32.724 31.823 0.085 0.000 0.984 215 V HN 0.674 nan 8.190 nan 0.000 0.478 216 I N 5.694 126.189 120.570 -0.125 0.000 2.312 216 I HA 0.295 4.505 4.170 0.067 0.000 0.290 216 I C -0.280 175.692 176.117 -0.242 0.000 1.008 216 I CA -0.258 60.891 61.300 -0.252 0.000 1.226 216 I CB 0.838 38.629 38.000 -0.347 0.000 1.371 216 I HN 0.537 nan 8.210 nan 0.000 0.468 217 F N 6.418 126.130 119.950 -0.397 0.000 2.438 217 F HA 0.618 5.185 4.527 0.067 0.000 0.360 217 F C 0.568 176.101 175.800 -0.445 0.000 1.118 217 F CA -0.110 57.591 58.000 -0.497 0.000 1.164 217 F CB 0.503 38.998 39.000 -0.841 0.000 1.131 217 F HN 0.408 nan 8.300 nan 0.000 0.527 218 G N 3.625 111.990 108.800 -0.726 0.000 2.542 218 G HA2 0.590 4.590 3.960 0.067 0.000 0.311 218 G HA3 0.590 4.590 3.960 0.067 0.000 0.311 218 G C -1.327 173.271 174.900 -0.504 0.000 1.298 218 G CA -0.659 44.218 45.100 -0.371 0.000 0.973 218 G HN 0.739 nan 8.290 nan 0.000 0.487 219 T N -1.285 113.091 114.554 -0.296 0.000 2.901 219 T HA 0.706 5.096 4.350 0.067 0.000 0.293 219 T C 0.473 175.090 174.700 -0.139 0.000 1.084 219 T CA -0.563 61.414 62.100 -0.204 0.000 1.008 219 T CB 2.350 71.144 68.868 -0.124 0.000 1.170 219 T HN 0.810 nan 8.240 nan 0.000 0.509 220 K N 0.156 120.532 120.400 -0.041 0.000 1.824 220 K HA -0.267 4.094 4.320 0.067 0.000 0.120 220 K C 0.977 177.603 176.600 0.044 0.000 1.268 220 K CA 1.518 57.817 56.287 0.019 0.000 0.420 220 K CB -1.196 31.338 32.500 0.057 0.000 0.586 220 K HN 0.694 nan 8.250 nan 0.000 0.907 221 N N 0.848 119.578 118.700 0.049 0.000 2.609 221 N HA -0.055 4.725 4.740 0.067 0.000 0.190 221 N C 1.127 176.505 175.510 -0.220 0.000 1.157 221 N CA 1.302 54.411 53.050 0.100 0.000 0.918 221 N CB -0.207 38.408 38.487 0.214 0.000 0.978 221 N HN 0.477 nan 8.380 nan 0.000 0.448 222 S N -0.339 114.986 115.700 -0.625 0.000 2.593 222 S HA -0.052 4.458 4.470 0.067 0.000 0.217 222 S C 1.756 176.141 174.600 -0.358 0.000 0.966 222 S CA -0.489 57.335 58.200 -0.627 0.000 0.914 222 S CB -0.702 62.015 63.200 -0.805 0.000 0.776 222 S HN 0.497 nan 8.310 nan 0.000 0.523 223 Y N 2.028 122.139 120.300 -0.316 0.000 2.181 223 Y HA 0.029 4.619 4.550 0.067 0.000 0.284 223 Y C -1.048 174.608 175.900 -0.407 0.000 1.179 223 Y CA 1.085 58.997 58.100 -0.314 0.000 1.179 223 Y CB -2.626 35.672 38.460 -0.270 0.000 0.973 223 Y HN 0.284 nan 8.280 nan 0.000 0.519 224 P HA -0.047 nan 4.420 nan 0.000 0.234 224 P C 0.268 177.001 177.300 -0.945 0.000 1.167 224 P CA 1.183 63.649 63.100 -1.057 0.000 0.763 224 P CB -0.251 30.498 31.700 -1.585 0.000 0.835 225 F N -1.146 118.579 119.950 -0.374 0.000 2.728 225 F HA 0.406 4.973 4.527 0.067 0.000 0.314 225 F C 1.290 176.957 175.800 -0.221 0.000 1.094 225 F CA -0.986 56.757 58.000 -0.428 0.000 1.217 225 F CB -0.814 37.931 39.000 -0.426 0.000 1.056 225 F HN -0.247 nan 8.300 nan 0.000 0.577 226 A N 0.813 123.580 122.820 -0.090 0.000 2.488 226 A HA 0.184 4.544 4.320 0.067 0.000 0.249 226 A C 0.970 178.463 177.584 -0.151 0.000 1.083 226 A CA -0.064 51.883 52.037 -0.150 0.000 0.768 226 A CB 0.101 18.968 19.000 -0.223 0.000 1.017 226 A HN 0.221 nan 8.150 nan 0.000 0.496 227 D N 0.404 120.696 120.400 -0.179 0.000 2.262 227 D HA 0.085 4.766 4.640 0.067 0.000 0.212 227 D C 0.802 176.903 176.300 -0.331 0.000 0.964 227 D CA 1.753 55.638 54.000 -0.191 0.000 0.875 227 D CB 0.310 41.006 40.800 -0.174 0.000 0.996 227 D HN 0.533 nan 8.370 nan 0.000 0.497 228 V N -0.935 118.720 119.914 -0.432 0.000 2.962 228 V HA 0.691 4.851 4.120 0.067 0.000 0.313 228 V C -0.645 175.185 176.094 -0.439 0.000 1.099 228 V CA -1.188 60.791 62.300 -0.535 0.000 0.971 228 V CB 2.778 34.074 31.823 -0.878 0.000 1.028 228 V HN 0.027 nan 8.190 nan 0.000 0.430 229 R N 1.632 121.938 120.500 -0.323 0.000 2.873 229 R HA 0.638 5.018 4.340 0.067 0.000 0.264 229 R C -1.103 175.150 176.300 -0.079 0.000 1.026 229 R CA -0.651 55.257 56.100 -0.321 0.000 1.002 229 R CB 1.420 31.611 30.300 -0.182 0.000 1.174 229 R HN 0.799 nan 8.270 nan 0.000 0.488 230 W N 2.733 123.848 121.300 -0.308 0.000 2.161 230 W HA 0.186 4.888 4.660 0.069 0.000 0.344 230 W C 0.153 176.714 176.519 0.069 0.000 1.262 230 W CA -0.982 56.422 57.345 0.098 0.000 1.270 230 W CB 1.083 30.638 29.460 0.158 0.000 1.126 230 W HN 0.768 nan 8.180 nan 0.000 0.598 231 M N 3.221 122.540 119.600 -0.469 0.000 2.412 231 M HA 0.462 4.983 4.480 0.067 0.000 0.315 231 M C 1.023 176.787 176.300 -0.893 0.000 1.092 231 M CA 0.012 55.004 55.300 -0.513 0.000 0.974 231 M CB 0.111 32.593 32.600 -0.196 0.000 1.437 231 M HN 0.718 nan 8.290 nan 0.000 0.524 232 G N 1.210 108.906 108.800 -1.840 0.000 2.176 232 G HA2 -0.306 3.695 3.960 0.067 0.000 0.253 232 G HA3 -0.306 3.695 3.960 0.067 0.000 0.253 232 G C -0.129 174.329 174.900 -0.736 0.000 0.979 232 G CA 0.267 44.478 45.100 -1.482 0.000 0.641 232 G HN 0.870 nan 8.290 nan 0.000 0.530 233 N N -1.665 116.751 118.700 -0.473 0.000 2.610 233 N HA 0.609 5.390 4.740 0.067 0.000 0.264 233 N C -0.217 175.577 175.510 0.474 0.000 1.348 233 N CA -0.706 52.461 53.050 0.196 0.000 0.819 233 N CB 0.900 39.503 38.487 0.193 0.000 1.521 233 N HN -0.000 nan 8.380 nan 0.000 0.497 234 E N -0.701 119.801 120.200 0.503 0.000 2.651 234 E HA 0.316 4.707 4.350 0.067 0.000 0.208 234 E C 0.172 176.930 176.600 0.263 0.000 0.997 234 E CA -0.255 56.458 56.400 0.523 0.000 1.020 234 E CB 0.370 30.443 29.700 0.621 0.000 1.052 234 E HN 0.650 nan 8.360 nan 0.000 0.465 235 A N 0.139 123.075 122.820 0.194 0.000 2.178 235 A HA 0.307 4.667 4.320 0.067 0.000 0.211 235 A C 1.613 179.236 177.584 0.065 0.000 1.157 235 A CA 0.682 52.774 52.037 0.092 0.000 0.780 235 A CB -0.094 18.952 19.000 0.077 0.000 0.828 235 A HN 0.312 nan 8.150 nan 0.000 0.476 236 G N -0.774 108.089 108.800 0.105 0.000 2.142 236 G HA2 -0.200 3.800 3.960 0.067 0.000 0.225 236 G HA3 -0.200 3.800 3.960 0.067 0.000 0.225 236 G C -0.180 174.734 174.900 0.023 0.000 1.015 236 G CA 0.313 45.456 45.100 0.071 0.000 0.716 236 G HN 0.582 nan 8.290 nan 0.000 0.508 237 E N 0.292 120.512 120.200 0.034 0.000 2.437 237 E HA 0.616 5.006 4.350 0.067 0.000 0.238 237 E C 0.748 177.345 176.600 -0.006 0.000 0.969 237 E CA -0.024 56.376 56.400 0.001 0.000 0.759 237 E CB 0.494 30.205 29.700 0.017 0.000 1.283 237 E HN 0.695 nan 8.360 nan 0.000 0.416 238 A N 2.332 125.130 122.820 -0.036 0.000 2.386 238 A HA 0.544 4.905 4.320 0.067 0.000 0.246 238 A C 0.755 178.320 177.584 -0.032 0.000 1.089 238 A CA 0.287 52.296 52.037 -0.048 0.000 0.790 238 A CB 0.417 19.387 19.000 -0.049 0.000 1.042 238 A HN 0.610 nan 8.150 nan 0.000 0.497 239 G N -0.589 108.195 108.800 -0.027 0.000 2.594 239 G HA2 0.411 4.412 3.960 0.067 0.000 0.243 239 G HA3 0.411 4.412 3.960 0.067 0.000 0.243 239 G C -0.627 174.345 174.900 0.119 0.000 1.229 239 G CA 0.154 45.263 45.100 0.015 0.000 0.843 239 G HN 0.692 nan 8.290 nan 0.000 0.578 240 D N 1.055 121.531 120.400 0.126 0.000 2.420 240 D HA 0.347 5.028 4.640 0.067 0.000 0.255 240 D C -1.900 174.404 176.300 0.007 0.000 1.185 240 D CA -1.402 52.722 54.000 0.207 0.000 0.904 240 D CB 1.498 42.456 40.800 0.264 0.000 1.102 240 D HN 0.194 nan 8.370 nan 0.000 0.534 241 P HA 0.247 nan 4.420 nan 0.000 0.276 241 P C -0.610 176.557 177.300 -0.221 0.000 1.252 241 P CA -0.548 62.336 63.100 -0.360 0.000 0.802 241 P CB 1.360 32.592 31.700 -0.781 0.000 1.035 242 C N 2.640 121.848 119.300 -0.153 0.000 2.386 242 C HA 0.490 4.990 4.460 0.067 0.000 0.318 242 C C -0.616 174.256 174.990 -0.196 0.000 1.128 242 C CA -0.671 58.291 59.018 -0.093 0.000 1.438 242 C CB -1.644 26.164 27.740 0.114 0.000 1.987 242 C HN 0.557 nan 8.230 nan 0.000 0.426 243 W N 3.903 125.227 121.300 0.039 0.000 2.251 243 W HA 0.487 5.185 4.660 0.064 0.000 0.329 243 W C 1.101 177.663 176.519 0.073 0.000 1.234 243 W CA -0.324 56.970 57.345 -0.085 0.000 1.228 243 W CB 0.738 30.041 29.460 -0.261 0.000 1.135 243 W HN 0.783 nan 8.180 nan 0.000 0.576 244 A N 1.138 124.243 122.820 0.475 0.000 2.119 244 A HA -0.003 4.358 4.320 0.067 0.000 0.217 244 A C 0.997 178.437 177.584 -0.240 0.000 1.153 244 A CA 1.188 53.262 52.037 0.061 0.000 0.692 244 A CB -1.051 17.831 19.000 -0.197 0.000 0.799 244 A HN 0.544 nan 8.150 nan 0.000 0.458 245 T N -3.316 111.200 114.554 -0.063 0.000 2.902 245 T HA 0.601 4.991 4.350 0.067 0.000 0.283 245 T C -0.345 174.343 174.700 -0.020 0.000 1.009 245 T CA -0.046 62.003 62.100 -0.084 0.000 1.051 245 T CB 1.824 70.682 68.868 -0.016 0.000 0.999 245 T HN 0.171 nan 8.240 nan 0.000 0.474 246 T N 0.103 114.626 114.554 -0.050 0.000 2.700 246 T HA 0.333 4.724 4.350 0.067 0.000 0.307 246 T C -1.951 172.697 174.700 -0.085 0.000 1.580 246 T CA -0.707 61.360 62.100 -0.055 0.000 0.992 246 T CB 1.519 70.353 68.868 -0.055 0.000 1.577 246 T HN 0.656 nan 8.240 nan 0.000 0.496 247 D N 1.668 122.001 120.400 -0.111 0.000 2.351 247 D HA 0.359 5.039 4.640 0.067 0.000 0.251 247 D C 1.179 177.343 176.300 -0.226 0.000 1.137 247 D CA 0.190 54.097 54.000 -0.154 0.000 0.879 247 D CB 1.565 42.264 40.800 -0.169 0.000 1.181 247 D HN 0.436 nan 8.370 nan 0.000 0.448 248 S N 0.990 116.570 115.700 -0.200 0.000 2.392 248 S HA -0.176 4.334 4.470 0.067 0.000 0.232 248 S C 2.006 176.343 174.600 -0.439 0.000 1.041 248 S CA 0.614 58.676 58.200 -0.229 0.000 1.026 248 S CB -0.056 63.071 63.200 -0.121 0.000 0.845 248 S HN 0.469 nan 8.310 nan 0.000 0.465 249 V N 1.524 121.124 119.914 -0.524 0.000 2.720 249 V HA -0.184 3.976 4.120 0.067 0.000 0.256 249 V C 2.295 177.888 176.094 -0.835 0.000 1.082 249 V CA 1.554 63.447 62.300 -0.678 0.000 1.101 249 V CB -0.874 30.628 31.823 -0.535 0.000 0.693 249 V HN 0.525 nan 8.190 nan 0.000 0.479 250 A N -0.127 122.196 122.820 -0.829 0.000 1.933 250 A HA -0.147 4.213 4.320 0.067 0.000 0.218 250 A C 2.066 179.463 177.584 -0.313 0.000 1.175 250 A CA 1.983 53.593 52.037 -0.713 0.000 0.628 250 A CB -0.492 18.288 19.000 -0.367 0.000 0.814 250 A HN 0.575 nan 8.150 nan 0.000 0.444 251 I N -1.155 119.251 120.570 -0.273 0.000 2.315 251 I HA -0.211 3.999 4.170 0.067 0.000 0.248 251 I C 2.700 178.746 176.117 -0.117 0.000 1.117 251 I CA 1.487 62.701 61.300 -0.145 0.000 1.404 251 I CB -0.274 37.655 38.000 -0.120 0.000 1.071 251 I HN 0.348 nan 8.210 nan 0.000 0.419 252 R N 0.841 121.187 120.500 -0.257 0.000 2.073 252 R HA -0.104 4.276 4.340 0.067 0.000 0.229 252 R C 0.083 176.331 176.300 -0.086 0.000 1.120 252 R CA 1.306 57.276 56.100 -0.217 0.000 0.967 252 R CB 0.159 30.101 30.300 -0.597 0.000 0.862 252 R HN 0.232 nan 8.270 nan 0.000 0.436 253 D N 0.714 121.066 120.400 -0.080 0.000 3.123 253 D HA 0.076 4.757 4.640 0.067 0.000 0.305 253 D C 0.231 176.663 176.300 0.220 0.000 1.373 253 D CA -0.087 53.974 54.000 0.101 0.000 0.889 253 D CB 0.859 41.789 40.800 0.217 0.000 1.070 253 D HN 0.239 nan 8.370 nan 0.000 0.494 254 E N 1.103 121.404 120.200 0.169 0.000 2.136 254 E HA -0.290 4.100 4.350 0.067 0.000 0.208 254 E C 1.804 178.548 176.600 0.239 0.000 1.035 254 E CA 1.703 58.238 56.400 0.225 0.000 0.838 254 E CB 0.066 29.937 29.700 0.285 0.000 0.748 254 E HN 0.346 nan 8.360 nan 0.000 0.459 255 A N 0.612 123.548 122.820 0.193 0.000 2.067 255 A HA -0.135 4.225 4.320 0.067 0.000 0.219 255 A C 1.797 179.438 177.584 0.095 0.000 1.158 255 A CA 0.967 53.092 52.037 0.147 0.000 0.661 255 A CB 0.090 19.154 19.000 0.107 0.000 0.801 255 A HN 0.096 nan 8.150 nan 0.000 0.452 256 Q N -2.018 117.835 119.800 0.088 0.000 2.247 256 Q HA 0.177 4.558 4.340 0.067 0.000 0.204 256 Q C -0.722 175.071 176.000 -0.344 0.000 0.872 256 Q CA 0.331 56.067 55.803 -0.111 0.000 0.951 256 Q CB 0.225 28.874 28.738 -0.148 0.000 1.099 256 Q HN 0.844 nan 8.270 nan 0.000 0.501 257 Y N -1.314 119.015 120.300 0.049 0.000 2.685 257 Y HA 0.090 4.680 4.550 0.067 0.000 0.257 257 Y C 0.898 176.819 175.900 0.035 0.000 1.053 257 Y CA -0.787 57.329 58.100 0.027 0.000 1.106 257 Y CB 0.076 38.525 38.460 -0.018 0.000 1.193 257 Y HN 0.013 nan 8.280 nan 0.000 0.602 258 Y N 1.490 121.824 120.300 0.058 0.000 2.069 258 Y HA -0.347 4.243 4.550 0.066 0.000 0.278 258 Y C 2.377 178.281 175.900 0.007 0.000 1.175 258 Y CA 2.311 60.416 58.100 0.009 0.000 1.134 258 Y CB 0.131 38.583 38.460 -0.014 0.000 0.965 258 Y HN 0.169 nan 8.280 nan 0.000 0.498 259 K N -0.547 119.881 120.400 0.046 0.000 2.148 259 K HA -0.107 4.253 4.320 0.067 0.000 0.204 259 K C 2.263 178.819 176.600 -0.074 0.000 1.050 259 K CA 1.096 57.357 56.287 -0.042 0.000 0.942 259 K CB -0.639 31.903 32.500 0.071 0.000 0.724 259 K HN 0.508 nan 8.250 nan 0.000 0.446 260 G N 1.049 109.861 108.800 0.020 0.000 2.432 260 G HA2 -0.195 3.805 3.960 0.067 0.000 0.219 260 G HA3 -0.195 3.805 3.960 0.067 0.000 0.219 260 G C 1.414 176.282 174.900 -0.053 0.000 1.135 260 G CA 0.464 45.589 45.100 0.041 0.000 0.767 260 G HN 0.176 nan 8.290 nan 0.000 0.550 261 L N -0.171 120.970 121.223 -0.136 0.000 2.102 261 L HA 0.032 4.412 4.340 0.067 0.000 0.202 261 L C 2.653 179.356 176.870 -0.278 0.000 1.076 261 L CA 0.853 55.570 54.840 -0.205 0.000 0.761 261 L CB -0.390 41.520 42.059 -0.248 0.000 0.921 261 L HN 0.255 nan 8.230 nan 0.000 0.444 262 N N 0.150 118.576 118.700 -0.456 0.000 2.173 262 N HA -0.153 4.627 4.740 0.067 0.000 0.184 262 N C 1.480 176.868 175.510 -0.203 0.000 1.025 262 N CA 1.154 53.934 53.050 -0.450 0.000 0.852 262 N CB 0.333 38.340 38.487 -0.800 0.000 0.998 262 N HN 0.397 nan 8.380 nan 0.000 0.427 263 E N -0.132 119.985 120.200 -0.137 0.000 2.364 263 E HA 0.172 4.562 4.350 0.067 0.000 0.196 263 E C 0.954 177.599 176.600 0.075 0.000 0.990 263 E CA 0.212 56.597 56.400 -0.025 0.000 0.886 263 E CB 0.554 30.271 29.700 0.027 0.000 0.866 263 E HN 0.415 nan 8.360 nan 0.000 0.493 264 G N 1.728 110.567 108.800 0.065 0.000 2.698 264 G HA2 -0.280 3.720 3.960 0.067 0.000 0.233 264 G HA3 -0.280 3.720 3.960 0.067 0.000 0.233 264 G C -0.402 174.625 174.900 0.212 0.000 1.352 264 G CA -0.131 45.048 45.100 0.132 0.000 0.879 264 G HN 0.076 nan 8.290 nan 0.000 0.567 265 M N -0.429 119.251 119.600 0.133 0.000 2.324 265 M HA 0.383 4.903 4.480 0.067 0.000 0.288 265 M C 0.858 176.952 176.300 -0.344 0.000 1.097 265 M CA -0.862 54.413 55.300 -0.041 0.000 0.928 265 M CB 2.021 34.588 32.600 -0.056 0.000 1.648 265 M HN 0.608 nan 8.290 nan 0.000 0.460 266 L N 2.707 123.412 121.223 -0.863 0.000 2.081 266 L HA -0.178 4.202 4.340 0.067 0.000 0.212 266 L C 1.507 178.082 176.870 -0.491 0.000 1.080 266 L CA 2.298 56.470 54.840 -1.113 0.000 0.754 266 L CB -0.241 41.077 42.059 -1.235 0.000 0.893 266 L HN 0.834 nan 8.230 nan 0.000 0.433 267 D N -1.486 118.718 120.400 -0.326 0.000 2.491 267 D HA 0.161 4.842 4.640 0.067 0.000 0.228 267 D C 0.849 177.077 176.300 -0.120 0.000 1.183 267 D CA 0.025 53.914 54.000 -0.185 0.000 0.827 267 D CB -0.812 39.900 40.800 -0.147 0.000 0.989 267 D HN 0.241 nan 8.370 nan 0.000 0.494 268 G N 1.242 109.971 108.800 -0.118 0.000 2.441 268 G HA2 0.140 4.140 3.960 0.067 0.000 0.243 268 G HA3 0.140 4.140 3.960 0.067 0.000 0.243 268 G C 0.684 175.554 174.900 -0.050 0.000 1.281 268 G CA -0.311 44.744 45.100 -0.075 0.000 0.854 268 G HN 0.157 nan 8.290 nan 0.000 0.560 269 D N -0.286 120.084 120.400 -0.050 0.000 2.363 269 D HA 0.292 4.973 4.640 0.067 0.000 0.226 269 D C 0.809 177.101 176.300 -0.013 0.000 1.020 269 D CA 0.558 54.538 54.000 -0.034 0.000 0.892 269 D CB 0.236 41.009 40.800 -0.046 0.000 0.900 269 D HN 0.527 nan 8.370 nan 0.000 0.531 270 A N -0.593 122.221 122.820 -0.010 0.000 2.515 270 A HA 0.501 4.862 4.320 0.067 0.000 0.298 270 A C -1.884 175.729 177.584 0.049 0.000 1.059 270 A CA -0.926 51.123 52.037 0.020 0.000 0.698 270 A CB 0.961 19.950 19.000 -0.019 0.000 1.289 270 A HN 0.157 nan 8.150 nan 0.000 0.404 271 Y N 2.145 122.452 120.300 0.010 0.000 2.595 271 Y HA 0.616 5.207 4.550 0.067 0.000 0.347 271 Y C -0.586 175.317 175.900 0.006 0.000 1.025 271 Y CA 0.027 58.155 58.100 0.047 0.000 1.295 271 Y CB 0.268 38.766 38.460 0.063 0.000 1.147 271 Y HN 0.442 nan 8.280 nan 0.000 0.515 272 I N 8.751 129.273 120.570 -0.081 0.000 2.649 272 I HA 0.255 4.466 4.170 0.067 0.000 0.275 272 I C -2.486 173.528 176.117 -0.172 0.000 1.153 272 I CA -2.040 59.197 61.300 -0.105 0.000 1.069 272 I CB 1.126 39.052 38.000 -0.123 0.000 1.227 272 I HN 0.406 nan 8.210 nan 0.000 0.505 273 P HA 0.087 nan 4.420 nan 0.000 0.269 273 P C -0.189 177.036 177.300 -0.124 0.000 1.217 273 P CA -0.161 62.868 63.100 -0.117 0.000 0.783 273 P CB 0.738 32.383 31.700 -0.090 0.000 0.898 274 A N 1.529 124.398 122.820 0.082 0.000 2.366 274 A HA 0.240 4.600 4.320 0.067 0.000 0.272 274 A C 0.204 178.005 177.584 0.362 0.000 1.135 274 A CA -0.290 51.835 52.037 0.147 0.000 0.804 274 A CB -0.247 18.817 19.000 0.106 0.000 1.064 274 A HN 0.585 nan 8.150 nan 0.000 0.499 275 E N 2.024 122.481 120.200 0.429 0.000 2.145 275 E HA 0.354 4.744 4.350 0.067 0.000 0.270 275 E C -0.994 175.906 176.600 0.501 0.000 0.906 275 E CA -0.363 56.400 56.400 0.605 0.000 0.761 275 E CB 1.006 31.161 29.700 0.758 0.000 1.116 275 E HN 0.562 nan 8.360 nan 0.000 0.408 276 T N 4.860 119.621 114.554 0.346 0.000 2.733 276 T HA 0.153 4.544 4.350 0.067 0.000 0.294 276 T C -0.542 174.357 174.700 0.332 0.000 0.956 276 T CA -0.732 61.548 62.100 0.300 0.000 0.987 276 T CB 0.423 69.377 68.868 0.142 0.000 0.920 276 T HN 0.438 nan 8.240 nan 0.000 0.470 277 D N 2.209 122.899 120.400 0.483 0.000 2.192 277 D HA 0.600 5.280 4.640 0.067 0.000 0.246 277 D C -0.710 175.916 176.300 0.543 0.000 1.042 277 D CA -0.824 53.492 54.000 0.527 0.000 0.847 277 D CB 1.961 43.153 40.800 0.653 0.000 1.186 277 D HN 0.351 nan 8.370 nan 0.000 0.461 278 V N 0.394 120.547 119.914 0.400 0.000 3.147 278 V HA 0.442 4.602 4.120 0.067 0.000 0.299 278 V C -1.238 174.732 176.094 -0.208 0.000 1.302 278 V CA -0.592 61.742 62.300 0.058 0.000 1.015 278 V CB 2.180 34.013 31.823 0.017 0.000 1.086 278 V HN 0.804 nan 8.190 nan 0.000 0.437 279 S N 3.807 119.102 115.700 -0.675 0.000 2.585 279 S HA 0.460 4.971 4.470 0.067 0.000 0.277 279 S C 0.839 175.200 174.600 -0.399 0.000 1.241 279 S CA -0.343 57.485 58.200 -0.619 0.000 1.041 279 S CB 1.228 63.867 63.200 -0.936 0.000 0.987 279 S HN 0.789 nan 8.310 nan 0.000 0.512 280 I N 2.816 123.161 120.570 -0.376 0.000 3.176 280 I HA 0.058 4.268 4.170 0.067 0.000 0.275 280 I C 0.812 176.781 176.117 -0.246 0.000 1.298 280 I CA 0.691 61.797 61.300 -0.322 0.000 1.445 280 I CB -0.078 37.643 38.000 -0.465 0.000 1.075 280 I HN 0.547 nan 8.210 nan 0.000 0.482 281 R N -0.613 119.722 120.500 -0.275 0.000 2.939 281 R HA 0.342 4.722 4.340 0.067 0.000 0.254 281 R C -1.885 174.268 176.300 -0.246 0.000 1.123 281 R CA -1.519 54.445 56.100 -0.227 0.000 1.020 281 R CB 0.484 30.651 30.300 -0.220 0.000 1.206 281 R HN -0.290 nan 8.270 nan 0.000 0.491 282 P HA -0.034 nan 4.420 nan 0.000 0.218 282 P C -0.256 176.926 177.300 -0.198 0.000 1.149 282 P CA 1.238 64.245 63.100 -0.154 0.000 0.817 282 P CB 0.353 32.014 31.700 -0.065 0.000 0.785 283 S N -2.017 113.596 115.700 -0.144 0.000 2.651 283 S HA 0.195 4.705 4.470 0.067 0.000 0.291 283 S C 0.311 174.753 174.600 -0.264 0.000 1.141 283 S CA -0.666 57.486 58.200 -0.079 0.000 1.027 283 S CB 0.517 63.869 63.200 0.254 0.000 1.043 283 S HN 0.095 nan 8.310 nan 0.000 0.530 284 W N 0.424 121.647 121.300 -0.128 0.000 2.476 284 W HA 0.226 4.926 4.660 0.067 0.000 0.281 284 W C 0.186 176.386 176.519 -0.531 0.000 1.230 284 W CA -0.149 56.905 57.345 -0.484 0.000 1.287 284 W CB -0.060 28.883 29.460 -0.861 0.000 1.108 284 W HN 0.449 nan 8.180 nan 0.000 0.567 285 F N -0.984 118.957 119.950 -0.016 0.000 2.403 285 F HA 0.237 4.805 4.527 0.067 0.000 0.326 285 F C 0.133 175.632 175.800 -0.501 0.000 1.081 285 F CA -1.624 56.283 58.000 -0.154 0.000 1.041 285 F CB 0.187 39.125 39.000 -0.103 0.000 1.234 285 F HN -0.341 nan 8.300 nan 0.000 0.503 286 Y N 3.179 123.273 120.300 -0.344 0.000 2.465 286 Y HA 0.210 4.800 4.550 0.067 0.000 0.331 286 Y C -0.503 174.894 175.900 -0.839 0.000 1.102 286 Y CA -0.175 57.648 58.100 -0.463 0.000 1.358 286 Y CB -0.161 38.163 38.460 -0.226 0.000 1.213 286 Y HN 0.365 nan 8.280 nan 0.000 0.525 287 H N 4.799 123.270 119.070 -0.999 0.000 2.759 287 H HA 0.383 4.980 4.556 0.067 0.000 0.354 287 H C 0.306 174.985 175.328 -1.082 0.000 1.074 287 H CA -0.282 55.200 56.048 -0.943 0.000 1.226 287 H CB 1.879 31.043 29.762 -0.996 0.000 1.648 287 H HN 0.795 nan 8.280 nan 0.000 0.529 288 A N 2.519 124.988 122.820 -0.585 0.000 2.019 288 A HA -0.159 4.201 4.320 0.067 0.000 0.219 288 A C 1.813 179.245 177.584 -0.253 0.000 1.164 288 A CA 1.380 53.229 52.037 -0.314 0.000 0.644 288 A CB -0.265 18.723 19.000 -0.021 0.000 0.805 288 A HN 0.709 nan 8.150 nan 0.000 0.449 289 E N 0.177 120.215 120.200 -0.269 0.000 2.267 289 E HA -0.170 4.220 4.350 0.067 0.000 0.197 289 E C 1.328 177.840 176.600 -0.147 0.000 0.998 289 E CA 1.390 57.694 56.400 -0.159 0.000 0.830 289 E CB -0.112 29.535 29.700 -0.088 0.000 0.751 289 E HN 0.770 nan 8.360 nan 0.000 0.491 290 E N -0.114 119.935 120.200 -0.252 0.000 2.465 290 E HA -0.003 4.387 4.350 0.067 0.000 0.195 290 E C 0.398 176.851 176.600 -0.246 0.000 1.028 290 E CA -0.147 56.129 56.400 -0.207 0.000 0.899 290 E CB 0.441 30.015 29.700 -0.210 0.000 1.032 290 E HN 0.173 nan 8.360 nan 0.000 0.468 291 D N 0.456 120.697 120.400 -0.266 0.000 2.219 291 D HA -0.107 4.574 4.640 0.067 0.000 0.205 291 D C 1.803 177.985 176.300 -0.197 0.000 0.970 291 D CA 1.093 54.905 54.000 -0.314 0.000 0.851 291 D CB 0.074 40.746 40.800 -0.213 0.000 0.943 291 D HN 0.144 nan 8.370 nan 0.000 0.488 292 S N -0.620 115.012 115.700 -0.114 0.000 2.556 292 S HA 0.147 4.657 4.470 0.067 0.000 0.216 292 S C 1.169 175.739 174.600 -0.050 0.000 0.970 292 S CA -0.384 57.782 58.200 -0.057 0.000 0.912 292 S CB 0.276 63.459 63.200 -0.028 0.000 0.790 292 S HN 0.119 nan 8.310 nan 0.000 0.504 293 R N 1.169 121.621 120.500 -0.081 0.000 2.662 293 R HA 0.331 4.711 4.340 0.067 0.000 0.396 293 R C -0.734 175.517 176.300 -0.081 0.000 1.096 293 R CA -0.201 55.861 56.100 -0.062 0.000 1.081 293 R CB 0.526 30.791 30.300 -0.059 0.000 1.382 293 R HN 0.234 nan 8.270 nan 0.000 0.580 294 V N 2.483 122.335 119.914 -0.104 0.000 2.673 294 V HA -0.029 4.132 4.120 0.067 0.000 0.303 294 V C 0.955 177.053 176.094 0.008 0.000 1.046 294 V CA 0.134 62.367 62.300 -0.112 0.000 1.126 294 V CB 0.477 32.159 31.823 -0.236 0.000 0.934 294 V HN 0.203 nan 8.190 nan 0.000 0.487 295 K N 3.349 123.750 120.400 0.002 0.000 2.524 295 K HA 0.081 4.441 4.320 0.067 0.000 0.279 295 K C 0.798 177.512 176.600 0.190 0.000 0.993 295 K CA 0.088 56.406 56.287 0.051 0.000 1.030 295 K CB 0.266 32.763 32.500 -0.005 0.000 0.891 295 K HN 0.934 nan 8.250 nan 0.000 0.488 296 S N 1.087 116.853 115.700 0.111 0.000 2.589 296 S HA 0.009 4.519 4.470 0.067 0.000 0.265 296 S C 1.474 176.062 174.600 -0.021 0.000 1.342 296 S CA -0.898 57.315 58.200 0.023 0.000 1.005 296 S CB 1.029 64.228 63.200 -0.001 0.000 0.909 296 S HN 0.339 nan 8.310 nan 0.000 0.555 297 V N 2.129 121.947 119.914 -0.161 0.000 2.407 297 V HA -0.171 3.989 4.120 0.067 0.000 0.248 297 V C 3.405 179.560 176.094 0.102 0.000 1.055 297 V CA 2.560 64.848 62.300 -0.020 0.000 1.049 297 V CB -2.044 29.753 31.823 -0.043 0.000 0.662 297 V HN 0.956 nan 8.190 nan 0.000 0.455 298 R N 0.054 120.607 120.500 0.088 0.000 2.075 298 R HA -0.189 4.191 4.340 0.067 0.000 0.232 298 R C 2.079 178.439 176.300 0.100 0.000 1.126 298 R CA 1.835 58.016 56.100 0.135 0.000 0.963 298 R CB -1.052 29.315 30.300 0.111 0.000 0.858 298 R HN 0.688 nan 8.270 nan 0.000 0.435 299 E N 0.537 120.771 120.200 0.056 0.000 2.085 299 E HA -0.083 4.308 4.350 0.067 0.000 0.194 299 E C 2.159 178.776 176.600 0.028 0.000 0.994 299 E CA 1.399 57.816 56.400 0.028 0.000 0.801 299 E CB -0.170 29.541 29.700 0.018 0.000 0.743 299 E HN 0.515 nan 8.360 nan 0.000 0.453 300 L N 0.197 121.455 121.223 0.059 0.000 2.093 300 L HA -0.138 4.242 4.340 0.067 0.000 0.208 300 L C 2.422 179.361 176.870 0.116 0.000 1.085 300 L CA 0.858 55.744 54.840 0.077 0.000 0.755 300 L CB -0.480 41.638 42.059 0.098 0.000 0.904 300 L HN 0.439 nan 8.230 nan 0.000 0.435 301 W N 1.839 123.031 121.300 -0.180 0.000 2.355 301 W HA -0.226 4.473 4.660 0.066 0.000 0.309 301 W C 1.889 178.297 176.519 -0.185 0.000 1.206 301 W CA 1.364 58.484 57.345 -0.376 0.000 1.284 301 W CB -0.022 28.869 29.460 -0.949 0.000 1.145 301 W HN 0.247 nan 8.180 nan 0.000 0.502 302 D N 1.126 121.387 120.400 -0.233 0.000 2.106 302 D HA -0.255 4.425 4.640 0.067 0.000 0.191 302 D C 2.035 178.202 176.300 -0.222 0.000 0.997 302 D CA 2.343 56.169 54.000 -0.291 0.000 0.834 302 D CB -0.882 39.837 40.800 -0.136 0.000 0.956 302 D HN 0.263 nan 8.370 nan 0.000 0.448 303 I N -0.171 120.339 120.570 -0.100 0.000 2.286 303 I HA -0.287 3.924 4.170 0.067 0.000 0.248 303 I C 2.305 178.380 176.117 -0.070 0.000 1.115 303 I CA 0.833 62.094 61.300 -0.065 0.000 1.392 303 I CB -0.224 37.768 38.000 -0.014 0.000 1.065 303 I HN 0.022 nan 8.210 nan 0.000 0.418 304 Y N 0.659 120.861 120.300 -0.162 0.000 2.181 304 Y HA -0.313 4.277 4.550 0.066 0.000 0.288 304 Y C 2.657 178.397 175.900 -0.266 0.000 1.146 304 Y CA 1.652 59.667 58.100 -0.142 0.000 1.164 304 Y CB -0.340 38.108 38.460 -0.020 0.000 0.982 304 Y HN 0.164 nan 8.280 nan 0.000 0.515 305 C N -0.118 118.992 119.300 -0.315 0.000 2.435 305 C HA -0.116 4.384 4.460 0.067 0.000 0.279 305 C C 2.420 177.159 174.990 -0.418 0.000 1.321 305 C CA 1.786 60.529 59.018 -0.459 0.000 1.752 305 C CB -1.478 25.872 27.740 -0.651 0.000 1.959 305 C HN 0.767 nan 8.230 nan 0.000 0.500 306 T N -1.892 112.467 114.554 -0.325 0.000 3.163 306 T HA 0.149 4.540 4.350 0.067 0.000 0.252 306 T C 1.010 175.563 174.700 -0.244 0.000 1.056 306 T CA 0.913 62.854 62.100 -0.266 0.000 0.947 306 T CB -0.081 68.689 68.868 -0.162 0.000 1.016 306 T HN 0.616 nan 8.240 nan 0.000 0.554 307 S N 0.044 115.567 115.700 -0.295 0.000 3.829 307 S HA 0.181 4.691 4.470 0.067 0.000 0.201 307 S C 1.628 176.036 174.600 -0.319 0.000 1.005 307 S CA 0.420 58.477 58.200 -0.238 0.000 0.935 307 S CB -0.374 62.735 63.200 -0.152 0.000 1.181 307 S HN 0.156 nan 8.310 nan 0.000 0.622 308 V N 2.848 122.484 119.914 -0.463 0.000 2.392 308 V HA 0.005 4.165 4.120 0.067 0.000 0.249 308 V C 2.478 178.273 176.094 -0.499 0.000 1.059 308 V CA 2.113 64.090 62.300 -0.539 0.000 1.051 308 V CB -1.358 29.877 31.823 -0.980 0.000 0.658 308 V HN 0.735 nan 8.190 nan 0.000 0.455 309 G N -0.490 107.952 108.800 -0.596 0.000 3.026 309 G HA2 -0.007 3.994 3.960 0.067 0.000 0.208 309 G HA3 -0.007 3.994 3.960 0.067 0.000 0.208 309 G C 0.990 175.306 174.900 -0.972 0.000 1.169 309 G CA -0.223 44.529 45.100 -0.580 0.000 0.788 309 G HN 0.476 nan 8.290 nan 0.000 0.533 310 R N 0.100 120.056 120.500 -0.906 0.000 2.711 310 R HA 0.141 4.521 4.340 0.067 0.000 0.350 310 R C 0.296 176.297 176.300 -0.498 0.000 1.146 310 R CA -0.467 54.812 56.100 -1.369 0.000 1.190 310 R CB -0.026 29.738 30.300 -0.894 0.000 1.312 310 R HN 0.149 nan 8.270 nan 0.000 0.635 311 N N 0.267 118.863 118.700 -0.175 0.000 2.725 311 N HA -0.202 4.578 4.740 0.067 0.000 0.249 311 N C -1.064 174.654 175.510 0.346 0.000 1.103 311 N CA 1.245 54.432 53.050 0.228 0.000 0.707 311 N CB -0.709 38.038 38.487 0.433 0.000 1.043 311 N HN 0.404 nan 8.380 nan 0.000 0.553 312 S N -2.139 113.659 115.700 0.163 0.000 2.874 312 S HA 0.872 5.382 4.470 0.067 0.000 0.318 312 S C -1.033 173.512 174.600 -0.092 0.000 1.109 312 S CA -0.060 58.215 58.200 0.125 0.000 0.878 312 S CB 1.630 64.863 63.200 0.054 0.000 1.307 312 S HN 0.110 nan 8.310 nan 0.000 0.592 313 V N 2.014 121.816 119.914 -0.187 0.000 2.709 313 V HA 0.560 4.720 4.120 0.067 0.000 0.308 313 V C -1.166 174.852 176.094 -0.127 0.000 1.062 313 V CA -0.727 61.350 62.300 -0.373 0.000 0.901 313 V CB 1.649 32.898 31.823 -0.957 0.000 1.003 313 V HN 0.732 nan 8.190 nan 0.000 0.425 314 L N 5.754 126.904 121.223 -0.122 0.000 2.257 314 L HA 0.616 4.996 4.340 0.067 0.000 0.290 314 L C -0.736 176.142 176.870 0.013 0.000 1.044 314 L CA -0.163 54.666 54.840 -0.020 0.000 0.810 314 L CB 1.131 43.181 42.059 -0.014 0.000 1.193 314 L HN 0.632 nan 8.230 nan 0.000 0.425 315 L N 6.652 127.912 121.223 0.062 0.000 2.272 315 L HA 0.505 4.885 4.340 0.067 0.000 0.284 315 L C -1.283 175.643 176.870 0.093 0.000 1.045 315 L CA -0.234 54.612 54.840 0.010 0.000 0.842 315 L CB 0.972 42.980 42.059 -0.084 0.000 1.224 315 L HN 0.680 nan 8.230 nan 0.000 0.430 316 L N 5.086 126.353 121.223 0.073 0.000 2.287 316 L HA 0.522 4.902 4.340 0.067 0.000 0.287 316 L C -0.438 176.449 176.870 0.028 0.000 1.022 316 L CA -0.115 54.749 54.840 0.040 0.000 0.814 316 L CB 1.285 43.334 42.059 -0.017 0.000 1.217 316 L HN 0.746 nan 8.230 nan 0.000 0.420 317 N N 4.101 122.810 118.700 0.016 0.000 2.434 317 N HA 0.401 5.181 4.740 0.067 0.000 0.272 317 N C -1.593 173.777 175.510 -0.234 0.000 1.040 317 N CA -0.057 53.032 53.050 0.066 0.000 0.956 317 N CB 0.463 39.080 38.487 0.216 0.000 1.108 317 N HN 0.412 nan 8.380 nan 0.000 0.481 318 F N 4.709 124.633 119.950 -0.044 0.000 2.382 318 F HA 0.397 4.964 4.527 0.067 0.000 0.361 318 F C -1.905 173.890 175.800 -0.008 0.000 1.109 318 F CA -2.014 55.981 58.000 -0.007 0.000 1.031 318 F CB 1.985 41.031 39.000 0.077 0.000 1.234 318 F HN 0.361 nan 8.300 nan 0.000 0.445 319 P HA 0.267 nan 4.420 nan 0.000 0.292 319 P C -2.791 174.457 177.300 -0.086 0.000 1.326 319 P CA -1.930 61.159 63.100 -0.019 0.000 0.787 319 P CB 1.041 32.721 31.700 -0.033 0.000 0.903 320 P HA 0.025 nan 4.420 nan 0.000 0.269 320 P C 0.056 177.148 177.300 -0.347 0.000 1.209 320 P CA 0.359 63.113 63.100 -0.577 0.000 0.776 320 P CB 0.398 31.361 31.700 -1.229 0.000 0.876 321 D N 1.463 121.547 120.400 -0.527 0.000 2.469 321 D HA 0.156 4.836 4.640 0.067 0.000 0.278 321 D C 0.891 177.014 176.300 -0.296 0.000 1.231 321 D CA -0.299 53.252 54.000 -0.749 0.000 1.075 321 D CB 0.363 40.442 40.800 -1.202 0.000 1.121 321 D HN 0.164 nan 8.370 nan 0.000 0.571 322 R N -1.473 118.842 120.500 -0.309 0.000 2.236 322 R HA 0.068 4.449 4.340 0.067 0.000 0.208 322 R C 2.122 178.453 176.300 0.051 0.000 1.036 322 R CA 0.409 56.390 56.100 -0.199 0.000 1.001 322 R CB -0.113 30.065 30.300 -0.204 0.000 0.896 322 R HN 0.391 nan 8.270 nan 0.000 0.464 323 R N 0.119 120.598 120.500 -0.035 0.000 2.236 323 R HA -0.034 4.346 4.340 0.067 0.000 0.208 323 R C 0.539 176.861 176.300 0.037 0.000 1.036 323 R CA 0.938 57.043 56.100 0.009 0.000 1.001 323 R CB 0.287 30.563 30.300 -0.041 0.000 0.896 323 R HN 0.324 nan 8.270 nan 0.000 0.464 324 G N 0.538 109.341 108.800 0.004 0.000 2.142 324 G HA2 -0.205 3.795 3.960 0.067 0.000 0.225 324 G HA3 -0.205 3.795 3.960 0.067 0.000 0.225 324 G C -0.373 174.558 174.900 0.052 0.000 1.015 324 G CA 0.094 45.175 45.100 -0.031 0.000 0.716 324 G HN 0.202 nan 8.290 nan 0.000 0.508 325 L N 0.183 121.371 121.223 -0.059 0.000 2.333 325 L HA 0.633 5.013 4.340 0.067 0.000 0.263 325 L C 0.638 177.377 176.870 -0.218 0.000 1.014 325 L CA -1.676 53.157 54.840 -0.011 0.000 0.820 325 L CB 1.509 43.546 42.059 -0.037 0.000 1.352 325 L HN -0.098 nan 8.230 nan 0.000 0.421 326 I N 0.947 121.402 120.570 -0.192 0.000 2.588 326 I HA 0.063 4.274 4.170 0.067 0.000 0.283 326 I C 0.571 176.649 176.117 -0.065 0.000 1.119 326 I CA 0.006 61.209 61.300 -0.161 0.000 1.419 326 I CB 0.073 38.011 38.000 -0.103 0.000 1.394 326 I HN 0.550 nan 8.210 nan 0.000 0.562 327 H N 5.344 124.354 119.070 -0.101 0.000 2.886 327 H HA 0.063 4.659 4.556 0.067 0.000 0.329 327 H C 0.940 176.262 175.328 -0.009 0.000 1.044 327 H CA 0.360 56.375 56.048 -0.055 0.000 1.456 327 H CB 1.149 30.927 29.762 0.027 0.000 1.464 327 H HN 0.629 nan 8.280 nan 0.000 0.573 328 S N 3.027 118.613 115.700 -0.190 0.000 2.380 328 S HA -0.192 4.319 4.470 0.067 0.000 0.229 328 S C 2.023 176.681 174.600 0.095 0.000 1.043 328 S CA 2.010 60.179 58.200 -0.051 0.000 1.038 328 S CB -0.102 63.021 63.200 -0.129 0.000 0.872 328 S HN 0.736 nan 8.310 nan 0.000 0.456 329 T N 2.151 116.863 114.554 0.264 0.000 2.746 329 T HA -0.100 4.291 4.350 0.067 0.000 0.267 329 T C 1.383 176.018 174.700 -0.108 0.000 1.039 329 T CA 1.555 63.683 62.100 0.046 0.000 1.142 329 T CB -0.604 68.256 68.868 -0.014 0.000 0.866 329 T HN 0.379 nan 8.240 nan 0.000 0.444 330 D N 0.964 121.392 120.400 0.047 0.000 2.104 330 D HA -0.081 4.599 4.640 0.067 0.000 0.194 330 D C 2.316 178.775 176.300 0.265 0.000 0.994 330 D CA 1.192 55.240 54.000 0.079 0.000 0.830 330 D CB -0.684 40.235 40.800 0.199 0.000 0.959 330 D HN 0.269 nan 8.370 nan 0.000 0.452 331 S N -0.405 115.449 115.700 0.256 0.000 2.356 331 S HA -0.139 4.371 4.470 0.067 0.000 0.223 331 S C 1.823 176.540 174.600 0.194 0.000 1.032 331 S CA 0.642 58.973 58.200 0.218 0.000 1.005 331 S CB -0.426 62.830 63.200 0.094 0.000 0.867 331 S HN 0.178 nan 8.310 nan 0.000 0.449 332 L N 2.014 123.333 121.223 0.160 0.000 1.990 332 L HA -0.159 4.221 4.340 0.067 0.000 0.213 332 L C 2.154 179.191 176.870 0.279 0.000 1.072 332 L CA 2.349 57.300 54.840 0.186 0.000 0.755 332 L CB -1.293 40.881 42.059 0.192 0.000 0.889 332 L HN 0.524 nan 8.230 nan 0.000 0.432 333 H N -1.208 117.929 119.070 0.110 0.000 2.353 333 H HA -0.099 4.498 4.556 0.068 0.000 0.300 333 H C 2.042 177.442 175.328 0.120 0.000 1.090 333 H CA 0.776 56.882 56.048 0.097 0.000 1.327 333 H CB 0.022 29.827 29.762 0.072 0.000 1.383 333 H HN 0.563 nan 8.280 nan 0.000 0.508 334 A N 1.085 124.090 122.820 0.309 0.000 1.969 334 A HA -0.030 4.330 4.320 0.067 0.000 0.218 334 A C 2.544 180.245 177.584 0.195 0.000 1.169 334 A CA 1.155 53.363 52.037 0.286 0.000 0.635 334 A CB -0.547 18.755 19.000 0.503 0.000 0.810 334 A HN 0.447 nan 8.150 nan 0.000 0.445 335 A N -0.324 122.594 122.820 0.162 0.000 1.929 335 A HA 0.076 4.436 4.320 0.067 0.000 0.216 335 A C 2.114 179.734 177.584 0.060 0.000 1.176 335 A CA 1.212 53.306 52.037 0.095 0.000 0.628 335 A CB -0.489 18.555 19.000 0.074 0.000 0.816 335 A HN 0.446 nan 8.150 nan 0.000 0.444 336 L N -0.906 120.358 121.223 0.069 0.000 2.093 336 L HA -0.161 4.219 4.340 0.067 0.000 0.208 336 L C 2.545 179.425 176.870 0.017 0.000 1.085 336 L CA 1.138 55.985 54.840 0.013 0.000 0.755 336 L CB -0.481 41.579 42.059 0.003 0.000 0.904 336 L HN 0.498 nan 8.230 nan 0.000 0.435 337 L N 0.271 121.555 121.223 0.103 0.000 2.012 337 L HA -0.249 4.132 4.340 0.067 0.000 0.210 337 L C 2.622 179.544 176.870 0.088 0.000 1.073 337 L CA 1.881 56.823 54.840 0.170 0.000 0.748 337 L CB -0.714 41.446 42.059 0.168 0.000 0.891 337 L HN 0.132 nan 8.230 nan 0.000 0.431 338 K N -0.789 119.643 120.400 0.054 0.000 2.063 338 K HA -0.205 4.155 4.320 0.067 0.000 0.208 338 K C 1.996 178.579 176.600 -0.029 0.000 1.048 338 K CA 1.745 58.044 56.287 0.019 0.000 0.928 338 K CB -0.217 32.306 32.500 0.039 0.000 0.713 338 K HN 0.512 nan 8.250 nan 0.000 0.442 339 Q N -0.446 119.320 119.800 -0.056 0.000 2.084 339 Q HA -0.089 4.291 4.340 0.067 0.000 0.202 339 Q C 2.177 178.047 176.000 -0.218 0.000 0.978 339 Q CA 1.646 57.381 55.803 -0.113 0.000 0.844 339 Q CB -0.505 28.165 28.738 -0.114 0.000 0.898 339 Q HN 0.530 nan 8.270 nan 0.000 0.426 340 G N 0.881 109.482 108.800 -0.331 0.000 2.402 340 G HA2 -0.183 3.817 3.960 0.067 0.000 0.216 340 G HA3 -0.183 3.817 3.960 0.067 0.000 0.216 340 G C 1.570 176.188 174.900 -0.469 0.000 1.162 340 G CA 0.445 45.082 45.100 -0.772 0.000 0.777 340 G HN 0.268 nan 8.290 nan 0.000 0.539 341 I N 0.903 121.414 120.570 -0.098 0.000 2.226 341 I HA -0.113 4.097 4.170 0.067 0.000 0.245 341 I C 2.236 178.379 176.117 0.044 0.000 1.100 341 I CA 1.091 62.404 61.300 0.022 0.000 1.374 341 I CB -0.119 37.867 38.000 -0.024 0.000 1.057 341 I HN 0.013 nan 8.210 nan 0.000 0.413 342 D N 0.413 120.797 120.400 -0.027 0.000 2.117 342 D HA -0.206 4.475 4.640 0.067 0.000 0.198 342 D C 2.054 178.323 176.300 -0.052 0.000 0.982 342 D CA 1.117 55.112 54.000 -0.008 0.000 0.828 342 D CB -0.127 40.656 40.800 -0.028 0.000 0.967 342 D HN 0.388 nan 8.370 nan 0.000 0.464 343 E N -0.060 120.051 120.200 -0.148 0.000 2.047 343 E HA -0.129 4.262 4.350 0.067 0.000 0.191 343 E C 1.713 178.186 176.600 -0.212 0.000 0.987 343 E CA 1.229 57.520 56.400 -0.181 0.000 0.799 343 E CB 0.155 29.700 29.700 -0.259 0.000 0.752 343 E HN 0.098 nan 8.360 nan 0.000 0.449 344 T N 0.335 114.685 114.554 -0.339 0.000 2.635 344 T HA -0.186 4.204 4.350 0.067 0.000 0.267 344 T C 1.055 175.437 174.700 -0.529 0.000 1.040 344 T CA 1.595 63.386 62.100 -0.515 0.000 1.156 344 T CB -0.303 68.076 68.868 -0.814 0.000 0.863 344 T HN 0.167 nan 8.240 nan 0.000 0.430 345 F N 1.093 120.937 119.950 -0.177 0.000 2.641 345 F HA 0.268 4.834 4.527 0.065 0.000 0.302 345 F C 2.242 178.013 175.800 -0.048 0.000 1.098 345 F CA -0.398 57.421 58.000 -0.302 0.000 1.318 345 F CB -0.380 38.380 39.000 -0.401 0.000 1.035 345 F HN 0.138 nan 8.300 nan 0.000 0.551 346 S N -1.745 114.016 115.700 0.101 0.000 2.428 346 S HA -0.024 4.486 4.470 0.067 0.000 0.230 346 S C 0.857 175.530 174.600 0.121 0.000 1.014 346 S CA 0.735 58.988 58.200 0.089 0.000 0.957 346 S CB -0.425 62.790 63.200 0.026 0.000 0.784 346 S HN 0.133 nan 8.310 nan 0.000 0.499 347 T N 3.301 117.957 114.554 0.170 0.000 2.930 347 T HA 0.352 4.742 4.350 0.067 0.000 0.313 347 T C -1.030 173.772 174.700 0.170 0.000 1.019 347 T CA -0.679 61.501 62.100 0.133 0.000 1.004 347 T CB 1.030 69.932 68.868 0.057 0.000 0.987 347 T HN 0.261 nan 8.240 nan 0.000 0.456 348 N N 3.615 122.367 118.700 0.087 0.000 2.402 348 N HA 0.152 4.932 4.740 0.067 0.000 0.252 348 N C 0.947 176.298 175.510 -0.265 0.000 1.118 348 N CA -0.522 52.385 53.050 -0.238 0.000 0.945 348 N CB 0.400 38.795 38.487 -0.153 0.000 1.147 348 N HN 0.578 nan 8.380 nan 0.000 0.495 349 L N 3.316 124.314 121.223 -0.375 0.000 2.622 349 L HA -0.010 4.371 4.340 0.067 0.000 0.233 349 L C 1.522 178.251 176.870 -0.236 0.000 1.156 349 L CA 0.445 55.143 54.840 -0.238 0.000 0.866 349 L CB -0.048 41.882 42.059 -0.216 0.000 0.980 349 L HN 0.547 nan 8.230 nan 0.000 0.448 350 L N -0.906 120.122 121.223 -0.325 0.000 2.509 350 L HA 0.059 4.439 4.340 0.067 0.000 0.222 350 L C 1.209 178.021 176.870 -0.097 0.000 1.123 350 L CA -0.004 54.684 54.840 -0.254 0.000 0.856 350 L CB -0.179 41.607 42.059 -0.455 0.000 0.985 350 L HN 0.174 nan 8.230 nan 0.000 0.456 351 R N 0.356 120.800 120.500 -0.093 0.000 2.623 351 R HA 0.169 4.550 4.340 0.067 0.000 0.271 351 R C 1.140 177.445 176.300 0.007 0.000 1.043 351 R CA 0.916 57.003 56.100 -0.021 0.000 1.083 351 R CB 0.211 30.501 30.300 -0.017 0.000 0.974 351 R HN 0.289 nan 8.270 nan 0.000 0.436 352 G N 0.726 109.546 108.800 0.033 0.000 2.176 352 G HA2 -0.303 3.697 3.960 0.067 0.000 0.253 352 G HA3 -0.303 3.697 3.960 0.067 0.000 0.253 352 G C 0.206 175.141 174.900 0.059 0.000 0.979 352 G CA 0.007 45.130 45.100 0.039 0.000 0.641 352 G HN 0.873 nan 8.290 nan 0.000 0.530 353 A N -0.008 122.865 122.820 0.088 0.000 2.445 353 A HA 0.724 5.084 4.320 0.067 0.000 0.242 353 A C 0.718 178.365 177.584 0.105 0.000 1.075 353 A CA 1.360 53.476 52.037 0.131 0.000 0.777 353 A CB 0.245 19.400 19.000 0.258 0.000 1.013 353 A HN 1.863 nan 8.150 nan 0.000 0.493 354 K N 1.158 121.609 120.400 0.085 0.000 2.234 354 K HA 0.569 4.929 4.320 0.067 0.000 0.282 354 K C -0.620 175.993 176.600 0.021 0.000 1.039 354 K CA -0.317 55.999 56.287 0.048 0.000 0.928 354 K CB 0.694 33.217 32.500 0.038 0.000 1.039 354 K HN 0.959 nan 8.250 nan 0.000 0.470 355 V N 1.276 121.170 119.914 -0.034 0.000 2.495 355 V HA 0.835 4.996 4.120 0.067 0.000 0.298 355 V C 0.189 176.184 176.094 -0.165 0.000 1.031 355 V CA -1.034 61.162 62.300 -0.174 0.000 0.871 355 V CB 1.167 32.870 31.823 -0.201 0.000 0.988 355 V HN 1.039 nan 8.190 nan 0.000 0.432 356 K N 2.068 122.339 120.400 -0.214 0.000 2.345 356 K HA 0.957 5.317 4.320 0.067 0.000 0.255 356 K C -0.525 175.945 176.600 -0.217 0.000 0.934 356 K CA -0.135 56.061 56.287 -0.152 0.000 0.801 356 K CB 2.025 34.482 32.500 -0.072 0.000 1.137 356 K HN 1.473 nan 8.250 nan 0.000 0.424 357 A N 1.377 124.099 122.820 -0.164 0.000 2.393 357 A HA 0.816 5.177 4.320 0.067 0.000 0.306 357 A C 0.269 177.826 177.584 -0.045 0.000 1.050 357 A CA -0.065 51.874 52.037 -0.165 0.000 0.724 357 A CB 0.982 19.835 19.000 -0.244 0.000 1.248 357 A HN 1.312 nan 8.150 nan 0.000 0.424 358 T N -0.298 114.239 114.554 -0.028 0.000 2.899 358 T HA 0.465 4.855 4.350 0.067 0.000 0.284 358 T C 0.363 175.122 174.700 0.098 0.000 1.004 358 T CA 0.085 62.201 62.100 0.026 0.000 1.043 358 T CB 0.667 69.542 68.868 0.013 0.000 1.013 358 T HN 1.743 nan 8.240 nan 0.000 0.518 359 N N 0.314 119.067 118.700 0.089 0.000 2.726 359 N HA -0.152 4.628 4.740 0.067 0.000 0.253 359 N C -1.001 174.599 175.510 0.150 0.000 1.059 359 N CA 0.512 53.620 53.050 0.096 0.000 0.701 359 N CB -1.675 36.863 38.487 0.086 0.000 0.899 359 N HN 0.653 nan 8.380 nan 0.000 0.548 360 V N 1.971 121.970 119.914 0.142 0.000 2.370 360 V HA 0.309 4.469 4.120 0.067 0.000 0.279 360 V C 1.775 177.898 176.094 0.049 0.000 1.029 360 V CA -0.425 61.975 62.300 0.167 0.000 0.870 360 V CB 1.505 33.454 31.823 0.210 0.000 0.984 360 V HN 0.454 nan 8.190 nan 0.000 0.451 361 R N 3.076 123.557 120.500 -0.032 0.000 2.115 361 R HA 0.229 4.609 4.340 0.067 0.000 0.230 361 R C 0.784 177.112 176.300 0.045 0.000 1.111 361 R CA 1.309 57.357 56.100 -0.088 0.000 0.976 361 R CB 0.180 30.270 30.300 -0.350 0.000 0.870 361 R HN 0.989 nan 8.270 nan 0.000 0.445 362 G N -3.305 105.584 108.800 0.149 0.000 2.321 362 G HA2 0.306 4.306 3.960 0.067 0.000 0.298 362 G HA3 0.306 4.306 3.960 0.067 0.000 0.298 362 G C -0.145 174.847 174.900 0.155 0.000 1.385 362 G CA -0.318 44.884 45.100 0.171 0.000 0.856 362 G HN 0.087 nan 8.290 nan 0.000 0.584 363 A N 0.093 122.959 122.820 0.077 0.000 1.883 363 A HA -0.030 4.331 4.320 0.067 0.000 0.217 363 A C 2.167 179.732 177.584 -0.032 0.000 1.186 363 A CA 2.482 54.536 52.037 0.028 0.000 0.624 363 A CB -0.578 18.425 19.000 0.005 0.000 0.822 363 A HN 0.731 nan 8.150 nan 0.000 0.444 364 K N -1.955 118.369 120.400 -0.127 0.000 2.173 364 K HA -0.191 4.169 4.320 0.067 0.000 0.207 364 K C 0.271 176.546 176.600 -0.541 0.000 1.046 364 K CA 1.811 57.856 56.287 -0.403 0.000 0.929 364 K CB -0.229 31.859 32.500 -0.687 0.000 0.720 364 K HN 0.686 nan 8.250 nan 0.000 0.453 365 Y N -0.019 120.231 120.300 -0.084 0.000 2.720 365 Y HA 0.164 4.754 4.550 0.067 0.000 0.268 365 Y C 0.255 176.199 175.900 0.073 0.000 1.142 365 Y CA -0.775 57.268 58.100 -0.096 0.000 1.193 365 Y CB 0.209 38.578 38.460 -0.152 0.000 1.176 365 Y HN -0.060 nan 8.280 nan 0.000 0.542 366 S N 1.126 116.938 115.700 0.187 0.000 2.576 366 S HA 0.045 4.556 4.470 0.067 0.000 0.272 366 S C -1.457 173.337 174.600 0.324 0.000 1.352 366 S CA -0.969 57.368 58.200 0.229 0.000 1.021 366 S CB 1.092 64.358 63.200 0.110 0.000 0.887 366 S HN 0.120 nan 8.310 nan 0.000 0.542 367 P HA -0.060 nan 4.420 nan 0.000 0.222 367 P C 0.835 178.184 177.300 0.081 0.000 1.147 367 P CA 1.042 64.136 63.100 -0.011 0.000 0.790 367 P CB -0.034 31.423 31.700 -0.405 0.000 0.780 368 E N 0.387 120.639 120.200 0.087 0.000 2.209 368 E HA -0.167 4.224 4.350 0.067 0.000 0.196 368 E C 1.957 178.638 176.600 0.135 0.000 0.993 368 E CA 1.085 57.549 56.400 0.106 0.000 0.819 368 E CB -0.465 29.278 29.700 0.071 0.000 0.745 368 E HN 0.192 nan 8.360 nan 0.000 0.477 369 K N 0.032 120.520 120.400 0.147 0.000 2.211 369 K HA -0.103 4.257 4.320 0.067 0.000 0.204 369 K C 1.813 178.531 176.600 0.196 0.000 1.047 369 K CA 1.039 57.416 56.287 0.149 0.000 0.935 369 K CB -0.256 32.327 32.500 0.138 0.000 0.728 369 K HN 0.349 nan 8.250 nan 0.000 0.452 370 M N 0.267 120.012 119.600 0.242 0.000 2.539 370 M HA -0.077 4.443 4.480 0.067 0.000 0.261 370 M C 1.331 177.750 176.300 0.198 0.000 1.069 370 M CA 1.125 56.582 55.300 0.262 0.000 1.081 370 M CB -0.090 32.700 32.600 0.316 0.000 1.412 370 M HN 0.020 nan 8.290 nan 0.000 0.482 371 L N -0.651 120.670 121.223 0.164 0.000 2.858 371 L HA 0.088 4.468 4.340 0.067 0.000 0.251 371 L C 0.947 177.866 176.870 0.081 0.000 1.149 371 L CA -0.258 54.645 54.840 0.106 0.000 0.955 371 L CB -0.076 42.051 42.059 0.114 0.000 1.289 371 L HN 0.198 nan 8.230 nan 0.000 0.542 372 D N -1.441 119.012 120.400 0.089 0.000 2.339 372 D HA -0.075 4.605 4.640 0.067 0.000 0.217 372 D C 0.507 176.838 176.300 0.053 0.000 1.050 372 D CA -0.153 53.886 54.000 0.065 0.000 0.856 372 D CB -0.255 40.581 40.800 0.061 0.000 0.922 372 D HN 0.140 nan 8.370 nan 0.000 0.518 373 N N -0.022 118.713 118.700 0.058 0.000 2.681 373 N HA -0.181 4.599 4.740 0.067 0.000 0.250 373 N C -0.953 174.572 175.510 0.026 0.000 1.133 373 N CA 1.046 54.122 53.050 0.044 0.000 0.732 373 N CB -0.451 38.061 38.487 0.040 0.000 1.107 373 N HN 0.418 nan 8.380 nan 0.000 0.559 374 E N 0.064 120.282 120.200 0.031 0.000 2.242 374 E HA 0.111 4.501 4.350 0.067 0.000 0.275 374 E C 1.138 177.730 176.600 -0.013 0.000 1.002 374 E CA -0.396 56.012 56.400 0.015 0.000 0.841 374 E CB 1.338 31.053 29.700 0.025 0.000 1.109 374 E HN 0.355 nan 8.360 nan 0.000 0.394 375 K N 2.344 122.720 120.400 -0.041 0.000 2.103 375 K HA -0.046 4.314 4.320 0.067 0.000 0.204 375 K C 0.845 177.352 176.600 -0.154 0.000 1.052 375 K CA 1.224 57.438 56.287 -0.122 0.000 0.945 375 K CB 0.191 32.644 32.500 -0.078 0.000 0.722 375 K HN 0.189 nan 8.250 nan 0.000 0.443 376 N N 0.861 119.565 118.700 0.007 0.000 2.356 376 N HA -0.026 4.754 4.740 0.067 0.000 0.178 376 N C 0.111 175.801 175.510 0.299 0.000 1.075 376 N CA 0.942 54.078 53.050 0.144 0.000 0.889 376 N CB 0.350 38.899 38.487 0.103 0.000 0.999 376 N HN 0.458 nan 8.380 nan 0.000 0.464 377 T N -0.446 114.227 114.554 0.199 0.000 2.882 377 T HA 0.445 4.836 4.350 0.067 0.000 0.287 377 T C -0.254 174.681 174.700 0.391 0.000 1.014 377 T CA -0.429 61.751 62.100 0.133 0.000 1.049 377 T CB 0.792 69.681 68.868 0.035 0.000 1.001 377 T HN 0.264 nan 8.240 nan 0.000 0.525 378 Y N -0.487 119.923 120.300 0.184 0.000 2.641 378 Y HA 0.631 5.221 4.550 0.066 0.000 0.333 378 Y C -1.040 174.989 175.900 0.216 0.000 1.174 378 Y CA -2.463 55.749 58.100 0.186 0.000 1.057 378 Y CB 0.502 38.962 38.460 -0.001 0.000 1.322 378 Y HN 0.745 nan 8.280 nan 0.000 0.457 379 F N 2.562 122.673 119.950 0.270 0.000 2.471 379 F HA 0.728 5.296 4.527 0.069 0.000 0.353 379 F C -0.321 175.650 175.800 0.284 0.000 1.113 379 F CA 0.049 58.175 58.000 0.209 0.000 1.262 379 F CB 0.450 39.532 39.000 0.138 0.000 1.146 379 F HN 0.899 nan 8.300 nan 0.000 0.578 380 A N 4.019 126.376 122.820 -0.771 0.000 2.574 380 A HA 0.709 5.069 4.320 0.067 0.000 0.297 380 A C -0.549 176.486 177.584 -0.915 0.000 1.062 380 A CA -0.277 51.307 52.037 -0.755 0.000 0.686 380 A CB 0.819 19.657 19.000 -0.270 0.000 1.285 380 A HN 1.220 nan 8.150 nan 0.000 0.403 381 G N 0.129 108.537 108.800 -0.653 0.000 2.531 381 G HA2 0.566 4.567 3.960 0.067 0.000 0.313 381 G HA3 0.566 4.567 3.960 0.067 0.000 0.313 381 G C -0.399 174.348 174.900 -0.255 0.000 1.238 381 G CA -0.777 44.109 45.100 -0.356 0.000 0.994 381 G HN 0.778 nan 8.290 nan 0.000 0.493 382 K N 0.361 120.671 120.400 -0.150 0.000 2.154 382 K HA 0.182 4.542 4.320 0.067 0.000 0.264 382 K C -0.716 175.821 176.600 -0.105 0.000 1.008 382 K CA -0.553 55.660 56.287 -0.124 0.000 0.937 382 K CB 0.783 33.241 32.500 -0.070 0.000 1.002 382 K HN 0.314 nan 8.250 nan 0.000 0.469 383 D N 1.115 121.456 120.400 -0.099 0.000 2.581 383 D HA -0.002 4.678 4.640 0.067 0.000 0.238 383 D C 1.231 177.499 176.300 -0.054 0.000 1.145 383 D CA 1.554 55.509 54.000 -0.076 0.000 0.866 383 D CB 0.562 41.324 40.800 -0.064 0.000 1.151 383 D HN 0.819 nan 8.370 nan 0.000 0.500 384 G N 2.301 111.071 108.800 -0.049 0.000 2.195 384 G HA2 -0.285 3.715 3.960 0.067 0.000 0.246 384 G HA3 -0.285 3.715 3.960 0.067 0.000 0.246 384 G C 0.333 175.215 174.900 -0.029 0.000 0.984 384 G CA 0.208 45.288 45.100 -0.035 0.000 0.633 384 G HN 0.537 nan 8.290 nan 0.000 0.525 385 E N 0.691 120.870 120.200 -0.035 0.000 2.073 385 E HA 0.578 4.969 4.350 0.067 0.000 0.269 385 E C 1.209 177.797 176.600 -0.020 0.000 0.917 385 E CA -0.086 56.301 56.400 -0.022 0.000 0.757 385 E CB 1.279 30.967 29.700 -0.020 0.000 1.111 385 E HN 0.764 nan 8.360 nan 0.000 0.410 386 V N 1.565 121.475 119.914 -0.007 0.000 3.590 386 V HA 0.344 4.504 4.120 0.067 0.000 0.265 386 V C 0.342 176.449 176.094 0.022 0.000 1.239 386 V CA 0.222 62.523 62.300 0.001 0.000 1.117 386 V CB -0.332 31.493 31.823 0.004 0.000 0.818 386 V HN 0.291 nan 8.190 nan 0.000 0.451 387 K N 1.688 122.102 120.400 0.024 0.000 2.138 387 K HA 0.846 5.207 4.320 0.067 0.000 0.263 387 K C -0.553 176.078 176.600 0.052 0.000 0.965 387 K CA 0.218 56.526 56.287 0.035 0.000 0.868 387 K CB 2.043 34.557 32.500 0.022 0.000 1.083 387 K HN 0.471 nan 8.250 nan 0.000 0.443 388 A N 2.488 125.345 122.820 0.062 0.000 2.566 388 A HA 0.407 4.767 4.320 0.067 0.000 0.297 388 A C -1.840 175.745 177.584 0.003 0.000 1.059 388 A CA -0.919 51.165 52.037 0.079 0.000 0.691 388 A CB 1.353 20.485 19.000 0.221 0.000 1.282 388 A HN 0.635 nan 8.150 nan 0.000 0.401 389 D N 1.203 121.577 120.400 -0.044 0.000 2.629 389 D HA 0.634 5.315 4.640 0.067 0.000 0.250 389 D C -1.138 175.047 176.300 -0.192 0.000 1.126 389 D CA 0.142 54.073 54.000 -0.115 0.000 0.852 389 D CB 1.853 42.596 40.800 -0.095 0.000 1.335 389 D HN 0.366 nan 8.370 nan 0.000 0.518 390 I N 2.330 122.734 120.570 -0.277 0.000 2.465 390 I HA 0.407 4.618 4.170 0.067 0.000 0.291 390 I C -0.152 175.711 176.117 -0.425 0.000 1.014 390 I CA -0.503 60.534 61.300 -0.438 0.000 1.093 390 I CB 2.011 39.637 38.000 -0.623 0.000 1.267 390 I HN 0.165 nan 8.210 nan 0.000 0.431 391 I N 5.796 126.096 120.570 -0.450 0.000 2.406 391 I HA 0.407 4.618 4.170 0.067 0.000 0.290 391 I C -1.119 174.775 176.117 -0.373 0.000 0.999 391 I CA -0.459 60.700 61.300 -0.235 0.000 1.124 391 I CB 1.155 39.167 38.000 0.020 0.000 1.289 391 I HN 0.338 nan 8.210 nan 0.000 0.441 392 F N 3.579 123.585 119.950 0.094 0.000 2.388 392 F HA 0.382 4.945 4.527 0.060 0.000 0.358 392 F C 0.406 176.283 175.800 0.128 0.000 1.122 392 F CA -0.665 57.389 58.000 0.090 0.000 1.056 392 F CB 1.575 40.626 39.000 0.084 0.000 1.155 392 F HN 0.260 nan 8.300 nan 0.000 0.461 393 T N 5.293 119.978 114.554 0.219 0.000 2.756 393 T HA 0.547 4.937 4.350 0.067 0.000 0.290 393 T C -0.110 174.678 174.700 0.146 0.000 0.985 393 T CA -0.552 61.653 62.100 0.174 0.000 0.955 393 T CB 0.541 69.477 68.868 0.113 0.000 0.930 393 T HN 0.312 nan 8.240 nan 0.000 0.451 394 L N 5.503 126.810 121.223 0.140 0.000 2.325 394 L HA 0.363 4.743 4.340 0.067 0.000 0.279 394 L C -1.127 175.789 176.870 0.077 0.000 1.054 394 L CA -2.385 52.517 54.840 0.103 0.000 0.804 394 L CB 1.313 43.428 42.059 0.094 0.000 1.200 394 L HN 0.340 nan 8.230 nan 0.000 0.436 395 P HA -0.061 nan 4.420 nan 0.000 0.223 395 P C 0.099 177.425 177.300 0.042 0.000 1.151 395 P CA 1.192 64.319 63.100 0.046 0.000 0.787 395 P CB 0.141 31.863 31.700 0.037 0.000 0.788 396 K N -0.711 119.717 120.400 0.046 0.000 2.533 396 K HA 0.547 4.907 4.320 0.067 0.000 0.272 396 K C -0.259 176.375 176.600 0.057 0.000 0.985 396 K CA -0.392 55.922 56.287 0.045 0.000 0.876 396 K CB 0.226 32.746 32.500 0.033 0.000 1.452 396 K HN 0.069 nan 8.250 nan 0.000 0.439 397 T N -0.752 113.837 114.554 0.059 0.000 2.900 397 T HA 0.582 4.972 4.350 0.067 0.000 0.307 397 T C 0.600 175.344 174.700 0.073 0.000 1.065 397 T CA 0.263 62.409 62.100 0.078 0.000 1.105 397 T CB -0.564 68.348 68.868 0.074 0.000 0.979 397 T HN 1.325 nan 8.240 nan 0.000 0.544 398 I N -1.323 119.309 120.570 0.103 0.000 2.934 398 I HA 0.728 4.939 4.170 0.067 0.000 0.306 398 I C -0.719 175.478 176.117 0.135 0.000 1.110 398 I CA -1.256 60.109 61.300 0.109 0.000 1.019 398 I CB 2.450 40.516 38.000 0.110 0.000 1.227 398 I HN 0.742 nan 8.210 nan 0.000 0.434 399 E N 3.834 124.100 120.200 0.110 0.000 2.199 399 E HA 0.582 4.972 4.350 0.067 0.000 0.265 399 E C -1.881 174.799 176.600 0.133 0.000 0.882 399 E CA -0.671 55.759 56.400 0.050 0.000 0.759 399 E CB 1.863 31.556 29.700 -0.010 0.000 1.148 399 E HN 0.585 nan 8.360 nan 0.000 0.412 400 F N 1.795 121.704 119.950 -0.068 0.000 2.643 400 F HA 0.568 5.130 4.527 0.059 0.000 0.314 400 F C -0.623 175.159 175.800 -0.031 0.000 1.096 400 F CA -0.934 57.035 58.000 -0.051 0.000 0.953 400 F CB 1.421 40.378 39.000 -0.072 0.000 1.345 400 F HN 0.234 nan 8.300 nan 0.000 0.468 401 D N -0.175 120.326 120.400 0.169 0.000 2.672 401 D HA 0.240 4.921 4.640 0.067 0.000 0.287 401 D C -0.944 175.493 176.300 0.228 0.000 1.559 401 D CA 0.000 54.054 54.000 0.090 0.000 0.796 401 D CB 0.136 40.960 40.800 0.041 0.000 1.181 401 D HN 0.806 nan 8.370 nan 0.000 0.458 402 C N 0.910 120.427 119.300 0.361 0.000 3.171 402 C HA 0.842 5.342 4.460 0.067 0.000 0.336 402 C C -2.056 173.201 174.990 0.445 0.000 1.198 402 C CA -0.655 58.592 59.018 0.382 0.000 1.319 402 C CB 0.578 28.516 27.740 0.331 0.000 1.682 402 C HN 0.458 nan 8.230 nan 0.000 0.497 403 L N 2.944 124.429 121.223 0.437 0.000 2.540 403 L HA 0.929 5.309 4.340 0.067 0.000 0.256 403 L C -1.000 176.125 176.870 0.424 0.000 1.001 403 L CA -0.654 54.398 54.840 0.353 0.000 0.843 403 L CB 1.769 43.932 42.059 0.174 0.000 1.436 403 L HN 0.880 nan 8.230 nan 0.000 0.410 404 M N 2.583 122.388 119.600 0.343 0.000 2.433 404 M HA 0.764 5.285 4.480 0.067 0.000 0.290 404 M C -2.100 174.306 176.300 0.177 0.000 1.173 404 M CA -0.573 54.894 55.300 0.278 0.000 0.905 404 M CB 2.324 35.049 32.600 0.209 0.000 1.692 404 M HN 0.869 nan 8.290 nan 0.000 0.462 405 I N 2.551 123.210 120.570 0.148 0.000 2.769 405 I HA 0.508 4.719 4.170 0.067 0.000 0.298 405 I C -1.638 174.478 176.117 -0.001 0.000 1.128 405 I CA -0.146 61.208 61.300 0.090 0.000 1.031 405 I CB 2.308 40.261 38.000 -0.079 0.000 1.235 405 I HN 0.768 nan 8.210 nan 0.000 0.423 406 E N 5.586 125.787 120.200 0.001 0.000 2.263 406 E HA 0.315 4.706 4.350 0.067 0.000 0.268 406 E C -1.520 175.072 176.600 -0.015 0.000 0.884 406 E CA -0.688 55.692 56.400 -0.033 0.000 0.766 406 E CB 2.453 32.128 29.700 -0.043 0.000 1.196 406 E HN 0.499 nan 8.360 nan 0.000 0.416 407 E N 1.684 121.844 120.200 -0.066 0.000 2.283 407 E HA 0.279 4.670 4.350 0.067 0.000 0.267 407 E C -0.705 175.793 176.600 -0.170 0.000 1.045 407 E CA -0.735 55.593 56.400 -0.119 0.000 0.884 407 E CB 1.406 31.048 29.700 -0.097 0.000 1.106 407 E HN 0.170 nan 8.360 nan 0.000 0.408 408 V N 6.105 125.803 119.914 -0.360 0.000 2.326 408 V HA 0.000 4.160 4.120 0.067 0.000 0.249 408 V C 1.318 177.270 176.094 -0.237 0.000 1.114 408 V CA 0.276 62.278 62.300 -0.496 0.000 1.028 408 V CB -0.580 30.696 31.823 -0.912 0.000 1.170 408 V HN 0.629 nan 8.190 nan 0.000 0.494 409 I N 0.596 121.106 120.570 -0.100 0.000 2.614 409 I HA -0.114 4.096 4.170 0.067 0.000 0.258 409 I C 1.802 177.881 176.117 -0.063 0.000 1.189 409 I CA 1.242 62.495 61.300 -0.079 0.000 1.462 409 I CB -0.132 37.828 38.000 -0.066 0.000 1.092 409 I HN 0.425 nan 8.210 nan 0.000 0.442 410 E N 1.768 121.934 120.200 -0.057 0.000 2.265 410 E HA -0.022 4.368 4.350 0.067 0.000 0.196 410 E C 1.813 178.365 176.600 -0.080 0.000 0.996 410 E CA 0.974 57.339 56.400 -0.059 0.000 0.832 410 E CB -0.164 29.523 29.700 -0.023 0.000 0.756 410 E HN 0.582 nan 8.360 nan 0.000 0.491 411 L N -0.686 120.470 121.223 -0.110 0.000 2.628 411 L HA 0.291 4.671 4.340 0.067 0.000 0.229 411 L C 0.819 177.652 176.870 -0.061 0.000 1.137 411 L CA -0.108 54.670 54.840 -0.103 0.000 0.909 411 L CB -0.345 41.611 42.059 -0.171 0.000 1.137 411 L HN 0.194 nan 8.230 nan 0.000 0.470 412 G N -0.390 108.388 108.800 -0.036 0.000 2.757 412 G HA2 -0.212 3.788 3.960 0.067 0.000 0.638 412 G HA3 -0.212 3.788 3.960 0.067 0.000 0.638 412 G C -0.562 174.367 174.900 0.048 0.000 1.344 412 G CA -0.883 44.246 45.100 0.049 0.000 0.855 412 G HN 0.192 nan 8.290 nan 0.000 0.537 413 H N 1.429 120.601 119.070 0.171 0.000 2.944 413 H HA 0.287 4.883 4.556 0.066 0.000 0.278 413 H C 1.648 177.031 175.328 0.091 0.000 1.083 413 H CA 0.672 56.828 56.048 0.180 0.000 1.479 413 H CB 0.783 30.706 29.762 0.268 0.000 1.486 413 H HN 0.546 nan 8.280 nan 0.000 0.493 414 R N 1.488 122.096 120.500 0.179 0.000 2.140 414 R HA 0.092 4.472 4.340 0.067 0.000 0.200 414 R C 0.321 176.680 176.300 0.098 0.000 1.069 414 R CA 0.330 56.480 56.100 0.084 0.000 1.088 414 R CB 0.288 30.593 30.300 0.008 0.000 1.012 414 R HN 0.281 nan 8.270 nan 0.000 0.500 415 T N 0.813 115.446 114.554 0.131 0.000 2.845 415 T HA 0.162 4.552 4.350 0.067 0.000 0.288 415 T C 0.756 175.606 174.700 0.250 0.000 0.980 415 T CA -0.096 62.090 62.100 0.144 0.000 1.071 415 T CB 1.720 70.644 68.868 0.094 0.000 0.941 415 T HN 0.339 nan 8.240 nan 0.000 0.487 416 T N -0.423 114.268 114.554 0.229 0.000 3.058 416 T HA 0.360 4.751 4.350 0.067 0.000 0.278 416 T C 0.161 174.999 174.700 0.230 0.000 0.974 416 T CA -0.433 61.840 62.100 0.288 0.000 0.893 416 T CB 0.257 69.219 68.868 0.157 0.000 1.138 416 T HN 0.493 nan 8.240 nan 0.000 0.529 417 K N 0.759 121.287 120.400 0.213 0.000 2.557 417 K HA 0.501 4.862 4.320 0.067 0.000 0.257 417 K C -2.078 174.656 176.600 0.224 0.000 0.933 417 K CA -0.799 55.562 56.287 0.125 0.000 0.820 417 K CB 1.999 34.524 32.500 0.042 0.000 1.330 417 K HN 0.402 nan 8.250 nan 0.000 0.432 418 W N 0.553 121.826 121.300 -0.045 0.000 3.248 418 W HA 0.654 5.357 4.660 0.070 0.000 0.311 418 W C -1.791 174.704 176.519 -0.041 0.000 1.258 418 W CA -0.828 56.488 57.345 -0.048 0.000 1.191 418 W CB 0.966 30.396 29.460 -0.051 0.000 1.389 418 W HN 0.453 nan 8.180 nan 0.000 0.561 419 S N 0.696 116.477 115.700 0.135 0.000 2.579 419 S HA 0.705 5.216 4.470 0.067 0.000 0.272 419 S C -1.251 173.439 174.600 0.149 0.000 1.141 419 S CA -0.685 57.521 58.200 0.010 0.000 0.843 419 S CB 2.381 65.556 63.200 -0.041 0.000 1.122 419 S HN 0.396 nan 8.310 nan 0.000 0.468 420 V N 1.806 121.822 119.914 0.170 0.000 2.656 420 V HA 0.585 4.745 4.120 0.067 0.000 0.307 420 V C -0.454 175.766 176.094 0.210 0.000 1.051 420 V CA -0.610 61.828 62.300 0.230 0.000 0.893 420 V CB 1.796 33.879 31.823 0.433 0.000 0.999 420 V HN 0.900 nan 8.190 nan 0.000 0.426 421 E N 2.516 122.804 120.200 0.147 0.000 2.378 421 E HA 0.766 5.157 4.350 0.067 0.000 0.265 421 E C -1.708 175.167 176.600 0.459 0.000 0.932 421 E CA -0.722 55.808 56.400 0.217 0.000 0.795 421 E CB 2.952 32.640 29.700 -0.021 0.000 1.296 421 E HN 0.746 nan 8.360 nan 0.000 0.438 422 Y N -2.243 118.360 120.300 0.505 0.000 2.655 422 Y HA 0.822 5.429 4.550 0.095 0.000 0.336 422 Y C -0.753 175.501 175.900 0.590 0.000 1.154 422 Y CA -0.781 57.713 58.100 0.656 0.000 1.055 422 Y CB 2.007 40.760 38.460 0.488 0.000 1.295 422 Y HN 0.470 nan 8.280 nan 0.000 0.465 423 T N -0.093 114.684 114.554 0.371 0.000 2.792 423 T HA 0.436 4.826 4.350 0.067 0.000 0.303 423 T C -1.089 173.688 174.700 0.128 0.000 1.310 423 T CA 0.081 62.167 62.100 -0.024 0.000 1.007 423 T CB 1.753 70.334 68.868 -0.479 0.000 1.335 423 T HN 1.066 nan 8.240 nan 0.000 0.504 424 V N 1.198 121.133 119.914 0.036 0.000 3.137 424 V HA 0.265 4.426 4.120 0.067 0.000 0.236 424 V C 1.039 177.127 176.094 -0.009 0.000 1.260 424 V CA 1.426 63.761 62.300 0.060 0.000 1.244 424 V CB 0.540 32.419 31.823 0.093 0.000 1.016 424 V HN 0.950 nan 8.190 nan 0.000 0.477 425 D N -0.006 120.363 120.400 -0.053 0.000 2.369 425 D HA 0.260 4.941 4.640 0.067 0.000 0.211 425 D C 1.495 177.726 176.300 -0.114 0.000 1.077 425 D CA 0.714 54.675 54.000 -0.064 0.000 0.842 425 D CB 0.104 40.872 40.800 -0.053 0.000 0.947 425 D HN 0.766 nan 8.370 nan 0.000 0.509 426 G N -0.115 108.573 108.800 -0.186 0.000 2.203 426 G HA2 -0.363 3.637 3.960 0.067 0.000 0.263 426 G HA3 -0.363 3.637 3.960 0.067 0.000 0.263 426 G C 1.130 175.857 174.900 -0.289 0.000 1.012 426 G CA 0.858 45.781 45.100 -0.296 0.000 0.749 426 G HN 0.803 nan 8.290 nan 0.000 0.512 427 K N -1.974 118.285 120.400 -0.235 0.000 2.379 427 K HA 0.656 5.017 4.320 0.067 0.000 0.194 427 K C 0.915 177.399 176.600 -0.193 0.000 1.031 427 K CA 2.020 58.203 56.287 -0.172 0.000 1.037 427 K CB -0.473 31.961 32.500 -0.110 0.000 0.824 427 K HN 2.278 nan 8.250 nan 0.000 0.516 428 N N -1.219 117.309 118.700 -0.288 0.000 3.171 428 N HA 0.476 5.256 4.740 0.067 0.000 0.239 428 N C -1.752 173.552 175.510 -0.344 0.000 1.275 428 N CA -0.555 52.350 53.050 -0.242 0.000 0.920 428 N CB 0.067 38.486 38.487 -0.115 0.000 1.554 428 N HN 0.367 nan 8.380 nan 0.000 0.504 429 W N 0.910 122.168 121.300 -0.070 0.000 2.338 429 W HA 0.711 5.366 4.660 -0.008 0.000 0.307 429 W C 0.225 176.645 176.519 -0.165 0.000 1.167 429 W CA -0.430 56.852 57.345 -0.104 0.000 1.208 429 W CB 0.850 30.286 29.460 -0.040 0.000 1.228 429 W HN 0.552 nan 8.180 nan 0.000 0.499 430 I N 3.350 123.882 120.570 -0.064 0.000 2.385 430 I HA 0.246 4.457 4.170 0.067 0.000 0.294 430 I C 0.856 176.934 176.117 -0.065 0.000 0.988 430 I CA -0.785 60.383 61.300 -0.218 0.000 1.265 430 I CB 1.210 38.846 38.000 -0.606 0.000 1.388 430 I HN 0.351 nan 8.210 nan 0.000 0.480 431 T N 3.880 118.468 114.554 0.056 0.000 2.899 431 T HA 0.521 4.911 4.350 0.067 0.000 0.295 431 T C -0.123 174.717 174.700 0.233 0.000 1.033 431 T CA -0.585 61.592 62.100 0.129 0.000 1.084 431 T CB 0.906 69.824 68.868 0.084 0.000 0.979 431 T HN 0.330 nan 8.240 nan 0.000 0.532 432 I N 3.942 124.663 120.570 0.251 0.000 2.297 432 I HA 0.232 4.442 4.170 0.067 0.000 0.291 432 I C -1.556 174.641 176.117 0.133 0.000 1.033 432 I CA -2.636 58.807 61.300 0.238 0.000 1.253 432 I CB 1.595 39.761 38.000 0.278 0.000 1.396 432 I HN 0.454 nan 8.210 nan 0.000 0.476 433 P HA -0.202 nan 4.420 nan 0.000 0.216 433 P C 0.849 178.173 177.300 0.041 0.000 1.157 433 P CA 1.532 64.668 63.100 0.061 0.000 0.880 433 P CB 0.253 31.986 31.700 0.057 0.000 0.791 434 E N -1.288 118.947 120.200 0.059 0.000 2.481 434 E HA 0.144 4.534 4.350 0.067 0.000 0.195 434 E C 1.026 177.645 176.600 0.032 0.000 1.047 434 E CA 0.558 56.989 56.400 0.052 0.000 0.867 434 E CB -0.302 29.446 29.700 0.079 0.000 0.858 434 E HN 0.157 nan 8.360 nan 0.000 0.513 435 A N 0.616 123.454 122.820 0.030 0.000 2.812 435 A HA 0.313 4.673 4.320 0.067 0.000 0.294 435 A C -0.195 177.323 177.584 -0.110 0.000 1.014 435 A CA -0.498 51.517 52.037 -0.038 0.000 1.024 435 A CB 0.159 19.248 19.000 0.149 0.000 1.162 435 A HN -0.008 nan 8.150 nan 0.000 0.511 436 T N 1.047 115.520 114.554 -0.135 0.000 2.792 436 T HA 0.435 4.825 4.350 0.067 0.000 0.280 436 T C -0.630 173.945 174.700 -0.207 0.000 0.990 436 T CA -0.198 61.824 62.100 -0.130 0.000 0.960 436 T CB 1.045 69.882 68.868 -0.052 0.000 0.939 436 T HN 0.374 nan 8.240 nan 0.000 0.439 437 D N 2.171 122.436 120.400 -0.226 0.000 2.686 437 D HA -0.126 4.554 4.640 0.067 0.000 0.235 437 D C 0.239 176.329 176.300 -0.351 0.000 1.160 437 D CA 0.892 54.751 54.000 -0.235 0.000 0.645 437 D CB -0.384 40.338 40.800 -0.131 0.000 1.039 437 D HN 0.340 nan 8.370 nan 0.000 0.423 438 K N 0.358 120.371 120.400 -0.645 0.000 2.276 438 K HA 0.157 4.517 4.320 0.067 0.000 0.259 438 K C 1.634 177.806 176.600 -0.712 0.000 1.001 438 K CA 0.082 55.828 56.287 -0.901 0.000 0.927 438 K CB 1.007 32.453 32.500 -1.756 0.000 0.969 438 K HN 0.330 nan 8.250 nan 0.000 0.490 439 Q N 0.204 119.710 119.800 -0.489 0.000 2.619 439 Q HA 0.221 4.601 4.340 0.067 0.000 0.195 439 Q C 0.113 176.100 176.000 -0.022 0.000 0.910 439 Q CA -0.070 55.641 55.803 -0.152 0.000 0.862 439 Q CB 0.166 28.850 28.738 -0.090 0.000 1.123 439 Q HN 0.682 nan 8.270 nan 0.000 0.636 440 A N 0.676 123.177 122.820 -0.532 0.000 2.371 440 A HA 0.363 4.724 4.320 0.067 0.000 0.257 440 A C 0.482 177.929 177.584 -0.228 0.000 1.089 440 A CA -0.024 51.653 52.037 -0.600 0.000 0.794 440 A CB 0.188 18.434 19.000 -1.256 0.000 1.029 440 A HN 0.385 nan 8.150 nan 0.000 0.488 441 I N 1.042 121.643 120.570 0.052 0.000 4.049 441 I HA 0.387 4.597 4.170 0.067 0.000 0.237 441 I C 1.660 177.935 176.117 0.264 0.000 1.076 441 I CA 0.759 62.104 61.300 0.075 0.000 1.610 441 I CB -0.790 37.125 38.000 -0.143 0.000 1.544 441 I HN 0.948 nan 8.210 nan 0.000 0.458 442 G N 1.178 110.095 108.800 0.194 0.000 2.566 442 G HA2 -0.375 3.625 3.960 0.067 0.000 0.280 442 G HA3 -0.375 3.625 3.960 0.067 0.000 0.280 442 G C 0.892 175.788 174.900 -0.007 0.000 1.225 442 G CA 0.808 45.946 45.100 0.064 0.000 0.966 442 G HN 0.606 nan 8.290 nan 0.000 0.560 443 H N 1.531 120.482 119.070 -0.199 0.000 2.352 443 H HA 0.006 4.603 4.556 0.068 0.000 0.299 443 H C 1.056 176.315 175.328 -0.115 0.000 1.097 443 H CA 2.121 57.989 56.048 -0.301 0.000 1.311 443 H CB 0.073 29.422 29.762 -0.687 0.000 1.377 443 H HN 0.586 nan 8.280 nan 0.000 0.504 444 K N -0.572 119.782 120.400 -0.077 0.000 2.580 444 K HA 0.056 4.417 4.320 0.067 0.000 0.258 444 K C -2.255 174.379 176.600 0.057 0.000 0.936 444 K CA -0.540 55.685 56.287 -0.103 0.000 0.852 444 K CB 1.672 34.032 32.500 -0.234 0.000 1.329 444 K HN 0.132 nan 8.250 nan 0.000 0.430 445 W N 6.862 128.135 121.300 -0.045 0.000 2.781 445 W HA 0.501 5.203 4.660 0.070 0.000 0.333 445 W C -1.322 175.260 176.519 0.105 0.000 1.047 445 W CA -0.722 56.657 57.345 0.058 0.000 1.236 445 W CB 1.089 30.653 29.460 0.174 0.000 1.394 445 W HN 0.447 nan 8.180 nan 0.000 0.466 446 I N 5.037 125.592 120.570 -0.024 0.000 2.493 446 I HA 0.439 4.649 4.170 0.067 0.000 0.298 446 I C -0.448 175.819 176.117 0.251 0.000 0.998 446 I CA -1.019 60.365 61.300 0.140 0.000 1.137 446 I CB 2.018 40.028 38.000 0.017 0.000 1.310 446 I HN -0.109 nan 8.210 nan 0.000 0.445 447 V N 6.110 126.236 119.914 0.353 0.000 2.638 447 V HA 0.474 4.635 4.120 0.067 0.000 0.306 447 V C -0.258 175.991 176.094 0.260 0.000 1.052 447 V CA -0.729 61.759 62.300 0.313 0.000 0.885 447 V CB 2.066 34.123 31.823 0.390 0.000 0.999 447 V HN 0.661 nan 8.190 nan 0.000 0.424 448 R N 4.093 124.696 120.500 0.172 0.000 2.474 448 R HA 0.894 5.274 4.340 0.067 0.000 0.295 448 R C -1.134 175.250 176.300 0.141 0.000 0.980 448 R CA -0.602 55.597 56.100 0.166 0.000 0.934 448 R CB 1.778 32.139 30.300 0.102 0.000 1.101 448 R HN 0.701 nan 8.270 nan 0.000 0.469 449 L N -1.116 120.187 121.223 0.133 0.000 2.469 449 L HA 0.764 5.145 4.340 0.067 0.000 0.256 449 L C -0.569 176.319 176.870 0.030 0.000 1.006 449 L CA -1.304 53.585 54.840 0.082 0.000 0.832 449 L CB 1.785 43.899 42.059 0.092 0.000 1.421 449 L HN 0.580 nan 8.230 nan 0.000 0.410 450 A N 1.394 124.217 122.820 0.005 0.000 2.546 450 A HA 0.558 4.918 4.320 0.067 0.000 0.243 450 A C -2.204 175.319 177.584 -0.102 0.000 1.063 450 A CA -0.776 51.247 52.037 -0.024 0.000 0.757 450 A CB -0.967 18.026 19.000 -0.010 0.000 0.991 450 A HN 0.598 nan 8.150 nan 0.000 0.503 451 P HA 0.279 nan 4.420 nan 0.000 0.268 451 P C -0.309 176.815 177.300 -0.293 0.000 1.205 451 P CA 0.133 63.115 63.100 -0.196 0.000 0.771 451 P CB 0.680 32.311 31.700 -0.115 0.000 0.858 452 V N -0.281 119.305 119.914 -0.547 0.000 3.040 452 V HA 0.625 4.786 4.120 0.067 0.000 0.312 452 V C -0.668 175.095 176.094 -0.550 0.000 1.115 452 V CA -1.072 60.856 62.300 -0.620 0.000 0.998 452 V CB 2.580 33.771 31.823 -1.053 0.000 1.042 452 V HN 0.256 nan 8.190 nan 0.000 0.433 453 K N 1.895 122.112 120.400 -0.306 0.000 2.206 453 K HA 0.872 5.232 4.320 0.067 0.000 0.264 453 K C -0.571 176.049 176.600 0.033 0.000 0.967 453 K CA -0.352 55.877 56.287 -0.097 0.000 0.844 453 K CB 2.093 34.587 32.500 -0.010 0.000 1.099 453 K HN 1.190 nan 8.250 nan 0.000 0.441 454 A N 1.970 124.880 122.820 0.150 0.000 2.515 454 A HA 0.372 4.732 4.320 0.067 0.000 0.298 454 A C 0.006 177.735 177.584 0.242 0.000 1.059 454 A CA -0.611 51.614 52.037 0.313 0.000 0.698 454 A CB 1.703 20.997 19.000 0.491 0.000 1.289 454 A HN 0.692 nan 8.150 nan 0.000 0.404 455 K N -0.107 120.431 120.400 0.230 0.000 2.370 455 K HA 0.195 4.556 4.320 0.067 0.000 0.194 455 K C -0.216 176.502 176.600 0.198 0.000 1.070 455 K CA 0.895 57.282 56.287 0.166 0.000 0.998 455 K CB 0.390 32.952 32.500 0.104 0.000 0.911 455 K HN 0.816 nan 8.250 nan 0.000 0.533 456 Q N 0.592 120.558 119.800 0.277 0.000 2.359 456 Q HA 0.396 4.776 4.340 0.067 0.000 0.274 456 Q C -1.430 174.930 176.000 0.601 0.000 1.074 456 Q CA -0.809 55.226 55.803 0.387 0.000 0.810 456 Q CB 3.098 32.053 28.738 0.361 0.000 1.342 456 Q HN -0.185 nan 8.270 nan 0.000 0.427 457 V N 1.634 121.886 119.914 0.563 0.000 2.540 457 V HA 0.538 4.698 4.120 0.067 0.000 0.302 457 V C -0.594 175.745 176.094 0.409 0.000 1.035 457 V CA -0.743 61.866 62.300 0.515 0.000 0.873 457 V CB 1.908 33.900 31.823 0.282 0.000 0.992 457 V HN 0.628 nan 8.190 nan 0.000 0.428 458 R N 3.696 124.222 120.500 0.042 0.000 2.437 458 R HA 0.666 5.047 4.340 0.067 0.000 0.310 458 R C -1.521 174.709 176.300 -0.117 0.000 0.955 458 R CA -0.721 55.208 56.100 -0.285 0.000 0.851 458 R CB 1.440 31.015 30.300 -1.209 0.000 1.161 458 R HN 0.591 nan 8.270 nan 0.000 0.446 459 L N 5.202 126.375 121.223 -0.084 0.000 2.276 459 L HA 0.458 4.838 4.340 0.067 0.000 0.286 459 L C -0.824 175.946 176.870 -0.167 0.000 1.024 459 L CA -0.225 54.502 54.840 -0.188 0.000 0.826 459 L CB 0.987 42.758 42.059 -0.480 0.000 1.211 459 L HN 0.601 nan 8.230 nan 0.000 0.422 460 R N 6.624 127.071 120.500 -0.088 0.000 2.215 460 R HA 0.460 4.841 4.340 0.067 0.000 0.336 460 R C -0.932 175.394 176.300 0.044 0.000 0.996 460 R CA -0.867 55.203 56.100 -0.050 0.000 0.847 460 R CB 0.994 31.257 30.300 -0.061 0.000 1.127 460 R HN 0.466 nan 8.270 nan 0.000 0.465 461 I N 4.096 124.687 120.570 0.035 0.000 2.291 461 I HA 0.061 4.272 4.170 0.067 0.000 0.292 461 I C 1.041 177.202 176.117 0.072 0.000 1.064 461 I CA 0.041 61.394 61.300 0.089 0.000 1.269 461 I CB 1.025 39.076 38.000 0.085 0.000 1.418 461 I HN 0.612 nan 8.210 nan 0.000 0.485 462 Q N 2.534 122.386 119.800 0.087 0.000 2.352 462 Q HA 0.152 4.532 4.340 0.067 0.000 0.212 462 Q C -0.260 175.767 176.000 0.045 0.000 0.888 462 Q CA 0.276 56.108 55.803 0.049 0.000 0.934 462 Q CB 0.946 29.704 28.738 0.032 0.000 1.093 462 Q HN 0.606 nan 8.270 nan 0.000 0.523 463 D N -1.838 118.601 120.400 0.065 0.000 2.728 463 D HA 0.524 5.205 4.640 0.067 0.000 0.249 463 D C -1.336 175.004 176.300 0.066 0.000 1.225 463 D CA -0.050 53.980 54.000 0.051 0.000 0.748 463 D CB 1.656 42.480 40.800 0.039 0.000 1.326 463 D HN 0.072 nan 8.370 nan 0.000 0.426 464 G N 0.518 109.343 108.800 0.042 0.000 2.559 464 G HA2 0.349 4.349 3.960 0.067 0.000 0.291 464 G HA3 0.349 4.349 3.960 0.067 0.000 0.291 464 G C -0.254 174.652 174.900 0.010 0.000 1.424 464 G CA -0.550 44.574 45.100 0.041 0.000 0.786 464 G HN 0.327 nan 8.290 nan 0.000 0.485 465 K N -0.662 119.740 120.400 0.003 0.000 2.314 465 K HA 0.495 4.856 4.320 0.067 0.000 0.198 465 K C 0.895 177.486 176.600 -0.014 0.000 1.045 465 K CA 1.072 57.349 56.287 -0.017 0.000 0.988 465 K CB 0.526 33.009 32.500 -0.027 0.000 0.783 465 K HN 0.663 nan 8.250 nan 0.000 0.484 466 A N 0.176 122.990 122.820 -0.009 0.000 2.567 466 A HA 0.412 4.772 4.320 0.067 0.000 0.289 466 A C -0.811 176.754 177.584 -0.031 0.000 1.177 466 A CA -0.973 51.049 52.037 -0.025 0.000 0.694 466 A CB 0.342 19.323 19.000 -0.032 0.000 1.292 466 A HN 0.315 nan 8.150 nan 0.000 0.425 467 C N 0.233 119.499 119.300 -0.057 0.000 2.676 467 C HA 0.613 5.113 4.460 0.067 0.000 0.416 467 C C -2.128 172.802 174.990 -0.100 0.000 1.299 467 C CA -1.329 57.641 59.018 -0.079 0.000 2.048 467 C CB -0.335 27.335 27.740 -0.117 0.000 2.713 467 C HN 0.628 nan 8.230 nan 0.000 0.624 468 P HA 0.379 nan 4.420 nan 0.000 0.272 468 P C -0.587 176.604 177.300 -0.181 0.000 1.223 468 P CA 0.484 63.529 63.100 -0.091 0.000 0.784 468 P CB 0.774 32.481 31.700 0.012 0.000 0.923 469 A N 3.807 126.539 122.820 -0.146 0.000 2.569 469 A HA 0.569 4.929 4.320 0.067 0.000 0.282 469 A C -0.761 176.710 177.584 -0.187 0.000 1.165 469 A CA -0.512 51.405 52.037 -0.200 0.000 0.747 469 A CB 0.429 19.209 19.000 -0.365 0.000 1.215 469 A HN 0.338 nan 8.150 nan 0.000 0.431 470 I N 3.421 123.995 120.570 0.006 0.000 2.410 470 I HA 0.273 4.484 4.170 0.067 0.000 0.286 470 I C 0.556 176.782 176.117 0.180 0.000 1.009 470 I CA -0.450 60.894 61.300 0.072 0.000 1.111 470 I CB 1.432 39.548 38.000 0.193 0.000 1.262 470 I HN 0.720 nan 8.210 nan 0.000 0.443 471 H N 4.002 123.150 119.070 0.131 0.000 2.363 471 H HA 0.086 4.682 4.556 0.067 0.000 0.301 471 H C 0.110 175.531 175.328 0.154 0.000 1.074 471 H CA 1.092 57.235 56.048 0.159 0.000 1.354 471 H CB 0.634 30.435 29.762 0.066 0.000 1.397 471 H HN 0.479 nan 8.280 nan 0.000 0.516 472 T N -0.045 114.669 114.554 0.267 0.000 2.956 472 T HA 0.378 4.768 4.350 0.067 0.000 0.312 472 T C -1.533 173.317 174.700 0.249 0.000 1.151 472 T CA -0.595 61.630 62.100 0.209 0.000 1.024 472 T CB 2.073 71.016 68.868 0.124 0.000 1.140 472 T HN 0.018 nan 8.240 nan 0.000 0.473 473 F N 1.283 121.254 119.950 0.035 0.000 2.588 473 F HA 0.721 5.287 4.527 0.066 0.000 0.314 473 F C -0.357 175.362 175.800 -0.134 0.000 1.134 473 F CA -0.167 57.807 58.000 -0.043 0.000 0.961 473 F CB 1.674 40.635 39.000 -0.065 0.000 1.239 473 F HN 0.865 nan 8.300 nan 0.000 0.448 474 G N 3.548 111.793 108.800 -0.925 0.000 2.704 474 G HA2 0.614 4.614 3.960 0.067 0.000 0.293 474 G HA3 0.614 4.614 3.960 0.067 0.000 0.293 474 G C -2.089 172.100 174.900 -1.185 0.000 1.421 474 G CA -0.458 44.052 45.100 -0.984 0.000 0.870 474 G HN 1.223 nan 8.290 nan 0.000 0.492 475 V N -1.306 117.803 119.914 -1.341 0.000 2.864 475 V HA 0.976 5.136 4.120 0.067 0.000 0.314 475 V C -1.291 174.171 176.094 -1.053 0.000 1.073 475 V CA -1.262 60.419 62.300 -1.033 0.000 0.956 475 V CB 1.272 32.325 31.823 -1.285 0.000 1.023 475 V HN 0.812 nan 8.190 nan 0.000 0.435 476 Y N 0.934 121.183 120.300 -0.085 0.000 2.638 476 Y HA 0.733 5.323 4.550 0.067 0.000 0.335 476 Y C -0.424 175.489 175.900 0.023 0.000 1.155 476 Y CA -1.086 56.984 58.100 -0.051 0.000 1.046 476 Y CB 2.041 40.416 38.460 -0.140 0.000 1.303 476 Y HN 0.747 nan 8.280 nan 0.000 0.460 477 K N 1.498 121.977 120.400 0.131 0.000 2.240 477 K HA 0.362 4.722 4.320 0.067 0.000 0.271 477 K C -1.040 175.546 176.600 -0.025 0.000 1.018 477 K CA -0.375 55.951 56.287 0.066 0.000 0.874 477 K CB 0.909 33.428 32.500 0.031 0.000 1.098 477 K HN 0.622 nan 8.250 nan 0.000 0.458 478 Q N 1.747 121.544 119.800 -0.006 0.000 2.364 478 Q HA 0.065 4.446 4.340 0.067 0.000 0.267 478 Q C -0.270 175.619 176.000 -0.185 0.000 0.999 478 Q CA -0.024 55.733 55.803 -0.076 0.000 0.886 478 Q CB 1.023 29.818 28.738 0.094 0.000 1.243 478 Q HN 0.720 nan 8.270 nan 0.000 0.415 479 S N 2.759 118.224 115.700 -0.391 0.000 2.558 479 S HA 0.013 4.524 4.470 0.067 0.000 0.293 479 S C -1.498 172.823 174.600 -0.465 0.000 1.292 479 S CA -1.200 56.681 58.200 -0.531 0.000 1.063 479 S CB 0.427 63.078 63.200 -0.915 0.000 0.831 479 S HN 0.444 nan 8.310 nan 0.000 0.499 480 P HA -0.035 nan 4.420 nan 0.000 0.228 480 P C 1.428 178.557 177.300 -0.285 0.000 1.151 480 P CA 0.405 63.368 63.100 -0.228 0.000 0.770 480 P CB -0.115 31.487 31.700 -0.162 0.000 0.786 481 V N -0.999 118.620 119.914 -0.492 0.000 2.469 481 V HA -0.193 3.967 4.120 0.067 0.000 0.251 481 V C 1.428 177.316 176.094 -0.343 0.000 1.064 481 V CA 1.577 63.575 62.300 -0.504 0.000 1.066 481 V CB -1.009 30.345 31.823 -0.781 0.000 0.667 481 V HN -0.065 nan 8.190 nan 0.000 0.461 482 F N 0.000 119.787 119.950 -0.272 0.000 2.286 482 F HA 0.000 4.567 4.527 0.067 0.000 0.279 482 F CA 0.000 57.853 58.000 -0.245 0.000 1.383 482 F CB 0.000 38.686 39.000 -0.523 0.000 1.145 482 F HN 0.000 nan 8.300 nan 0.000 0.574